From 80b3b55ccd40333300f23dd2c906bef9eb8e0420 Mon Sep 17 00:00:00 2001 From: "Karol M. Langner" Date: Sat, 4 Jan 2014 14:47:39 +0100 Subject: [PATCH 1/9] Add results for NWChem 6.1 --- README.md | 26 +- kml-nwchem-6.1/b3lyp/.gitignore | 1 + kml-nwchem-6.1/b3lyp/aspirin.nw | 42 + kml-nwchem-6.1/b3lyp/aspirin.out | 35098 +++++++++++++++++++++++++++++ kml-nwchem-6.1/hf/.gitignore | 1 + kml-nwchem-6.1/hf/aspirin.nw | 36 + kml-nwchem-6.1/hf/aspirin.out | 28777 +++++++++++++++++++++++ 7 files changed, 63968 insertions(+), 13 deletions(-) create mode 100644 kml-nwchem-6.1/b3lyp/.gitignore create mode 100644 kml-nwchem-6.1/b3lyp/aspirin.nw create mode 100644 kml-nwchem-6.1/b3lyp/aspirin.out create mode 100644 kml-nwchem-6.1/hf/.gitignore create mode 100644 kml-nwchem-6.1/hf/aspirin.nw create mode 100644 kml-nwchem-6.1/hf/aspirin.out diff --git a/README.md b/README.md index f06ec29..4afc6b7 100644 --- a/README.md +++ b/README.md @@ -54,12 +54,12 @@ Baoilleach's results -MY NAME HERE's results +Karol Langner's results ---------------------- -**Machine:** Description of one CPU and the OS +**Machine:** Intel(R) Core2 Quad Q9550 @2.83GHz with 8GB DDR2 RAM, running Debian 7 (Wheezy) -**Fancy compiler or maths libraries used when compiling:** Intel compiler? MKL? +**Fancy compiler or maths libraries used when compiling:** Standard Debian packages for NWChem ### HF @@ -68,11 +68,11 @@ MY NAME HERE's results - - - - - + + + + +
Total EHOMOLUMO
NWChem 6.130 (13 for CPU)191.7-644.67570661-0.35361050.07435037
@@ -83,10 +83,10 @@ MY NAME HERE's results Total EHOMOLUMO - - - - - +NWChem 6.142 +261.6 +-648.49569416 +-0.2605694 +-0.06439231 diff --git a/kml-nwchem-6.1/b3lyp/.gitignore b/kml-nwchem-6.1/b3lyp/.gitignore new file mode 100644 index 0000000..579f127 --- /dev/null +++ b/kml-nwchem-6.1/b3lyp/.gitignore @@ -0,0 +1 @@ +molecule* diff --git a/kml-nwchem-6.1/b3lyp/aspirin.nw b/kml-nwchem-6.1/b3lyp/aspirin.nw new file mode 100644 index 0000000..a66443f --- /dev/null +++ b/kml-nwchem-6.1/b3lyp/aspirin.nw @@ -0,0 +1,42 @@ +start molecule + +title "aspirin" +charge 0 + +geometry units angstroms print xyz autosym + C 2.05639 -0.16543 0.39727 + C 0.68890 2.02854 -0.64816 + C 2.74071 1.02327 0.12533 + C 2.05734 2.11782 -0.40016 + C -3.59396 1.03209 0.04589 + C 0.67738 -0.27507 0.15097 + C 0.00274 0.84234 -0.35887 + O 0.63293 -2.54526 0.93360 + O -1.76452 1.43252 1.56571 + O -1.24894 -1.68411 0.12975 + C 0.05278 -1.58881 0.44958 + C -2.15199 1.12841 0.44513 + O -1.36167 0.82832 -0.65825 + H -1.47652 -2.60111 0.39232 + H 2.60948 -1.01173 0.80284 + H 0.15708 2.88266 -1.05823 + H 3.80777 1.09126 0.32364 + H 2.59044 3.04081 -0.61405 + H -3.81640 0.02049 -0.30287 + H -4.22480 1.24591 0.91440 + H -3.81296 1.76576 -0.73332 +end + +basis + * library 6-31G +end + +dft + xc b3lyp + mult 1 +end +driver + maxiter 10000 +end + +task dft optimize diff --git a/kml-nwchem-6.1/b3lyp/aspirin.out b/kml-nwchem-6.1/b3lyp/aspirin.out new file mode 100644 index 0000000..f42a7d5 --- /dev/null +++ b/kml-nwchem-6.1/b3lyp/aspirin.out @@ -0,0 +1,35098 @@ + argument 1 = aspirin.nw + + + + + Northwest Computational Chemistry Package (NWChem) 6.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = fwnc7111 + program = nwchem + date = Sat Jan 4 05:36:15 2014 + + compiled = Wed_Dec_26_00:12:44_2012 + source = /build/nwchem-HcVZSE/nwchem-6.1 + nwchem branch = 6.1 + input = aspirin.nw + prefix = molecule. + data base = ./molecule.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + aspirin + ------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C1 symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.39830 + 2 Stretch 1 6 1.40512 + 3 Stretch 1 15 1.08932 + 4 Stretch 2 4 1.39359 + 5 Stretch 2 7 1.40056 + 6 Stretch 2 16 1.08651 + 7 Stretch 3 4 1.39326 + 8 Stretch 3 17 1.08746 + 9 Stretch 4 18 1.08713 + 10 Stretch 5 12 1.49932 + 11 Stretch 5 19 1.09291 + 12 Stretch 5 20 1.09453 + 13 Stretch 5 21 1.09243 + 14 Stretch 6 7 1.40131 + 15 Stretch 6 11 1.48499 + 16 Stretch 7 13 1.39694 + 17 Stretch 8 11 1.21887 + 18 Stretch 9 12 1.22406 + 19 Stretch 10 11 1.34382 + 20 Stretch 10 14 0.98062 + 21 Stretch 12 13 1.39000 + 22 Bend 1 3 4 120.07641 + 23 Bend 1 3 17 119.86100 + 24 Bend 1 6 7 118.29708 + 25 Bend 1 6 11 116.52421 + 26 Bend 2 4 3 119.89551 + 27 Bend 2 4 18 120.05964 + 28 Bend 2 7 6 120.97359 + 29 Bend 2 7 13 116.27901 + 30 Bend 3 1 6 120.83337 + 31 Bend 3 1 15 118.97138 + 32 Bend 3 4 18 120.04468 + 33 Bend 4 2 7 119.90586 + 34 Bend 4 2 16 119.83089 + 35 Bend 4 3 17 120.06254 + 36 Bend 5 12 9 124.34470 + 37 Bend 5 12 13 108.75879 + 38 Bend 6 1 15 120.19508 + 39 Bend 6 7 13 122.69678 + 40 Bend 6 11 8 125.01994 + 41 Bend 6 11 10 114.98063 + 42 Bend 7 2 16 120.26155 + 43 Bend 7 6 11 125.17733 + 44 Bend 7 13 12 112.52262 + 45 Bend 8 11 10 119.99502 + 46 Bend 9 12 13 126.89496 + 47 Bend 11 10 14 103.14379 + 48 Bend 12 5 19 109.88800 + 49 Bend 12 5 20 109.29726 + 50 Bend 12 5 21 109.85201 + 51 Bend 19 5 20 108.46529 + 52 Bend 19 5 21 110.68393 + 53 Bend 20 5 21 108.61756 + 54 Torsion 1 3 4 2 0.32538 + 55 Torsion 1 3 4 18 -179.82507 + 56 Torsion 1 6 7 2 1.58226 + 57 Torsion 1 6 7 13 178.89757 + 58 Torsion 1 6 11 8 2.95360 + 59 Torsion 1 6 11 10 -176.27860 + 60 Torsion 2 4 3 17 -179.75449 + 61 Torsion 2 7 6 11 -177.97329 + 62 Torsion 2 7 13 12 -96.24341 + 63 Torsion 3 1 6 7 -0.75741 + 64 Torsion 3 1 6 11 178.83657 + 65 Torsion 3 4 2 7 0.48892 + 66 Torsion 3 4 2 16 -179.98290 + 67 Torsion 4 2 7 6 -1.46663 + 68 Torsion 4 2 7 13 -178.94705 + 69 Torsion 4 3 1 6 -0.18514 + 70 Torsion 4 3 1 15 179.67085 + 71 Torsion 5 12 13 7 -177.58841 + 72 Torsion 6 1 3 17 179.89457 + 73 Torsion 6 7 2 16 179.00725 + 74 Torsion 6 7 13 12 86.32370 + 75 Torsion 6 11 10 14 179.86293 + 76 Torsion 7 2 4 18 -179.36060 + 77 Torsion 7 6 1 15 179.38837 + 78 Torsion 7 6 11 8 -177.48378 + 79 Torsion 7 6 11 10 3.28402 + 80 Torsion 7 13 12 9 2.85199 + 81 Torsion 8 11 10 14 0.58895 + 82 Torsion 9 12 5 19 -120.54640 + 83 Torsion 9 12 5 20 -1.62988 + 84 Torsion 9 12 5 21 117.45096 + 85 Torsion 11 6 1 15 -1.01765 + 86 Torsion 11 6 7 13 -0.65797 + 87 Torsion 13 7 2 16 1.52682 + 88 Torsion 13 12 5 19 59.88018 + 89 Torsion 13 12 5 20 178.79669 + 90 Torsion 13 12 5 21 -62.12247 + 91 Torsion 15 1 3 17 -0.24944 + 92 Torsion 16 2 4 18 0.16757 + 93 Torsion 17 3 4 18 0.09506 + + + XYZ format geometry + ------------------- + 21 + geometry + C -0.34403900 -2.27310618 0.26462859 + C 1.91336910 -0.79524910 -0.44000201 + C 0.91635871 -2.87856280 0.25609651 + C 2.04321909 -2.14031750 -0.09936595 + C 0.52922494 3.42867473 -0.19480781 + C -0.49484938 -0.91895040 -0.07869569 + C 0.65205858 -0.18697342 -0.41409530 + O -2.86935828 -1.00811368 0.27059724 + O 0.75615091 1.70622218 1.47812661 + O -1.99692488 0.89375558 -0.47165751 + C -1.87892965 -0.38109071 -0.06337777 + C 0.64246342 2.01785472 0.29987547 + O 0.60584838 1.15733227 -0.79111839 + H -2.95963675 1.06408861 -0.39551839 + H -1.21358169 -2.86856406 0.54020923 + H 2.79279732 -0.22060266 -0.71730755 + H 1.01509436 -3.92729287 0.52625027 + H 3.02250511 -2.61230183 -0.10857311 + H -0.41157687 3.55865400 -0.73558965 + H 0.53552993 4.11306795 0.65933145 + H 1.37988476 3.66570406 -0.83792200 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.64241 | 1.39830 + 4 C | 2 C | 2.63351 | 1.39359 + 4 C | 3 C | 2.63288 | 1.39326 + 6 C | 1 C | 2.65529 | 1.40512 + 7 C | 2 C | 2.64668 | 1.40056 + 7 C | 6 C | 2.64810 | 1.40131 + 11 C | 6 C | 2.80623 | 1.48499 + 11 C | 8 O | 2.30333 | 1.21887 + 11 C | 10 O | 2.53945 | 1.34382 + 12 C | 5 C | 2.83330 | 1.49932 + 12 C | 9 O | 2.31313 | 1.22406 + 13 O | 7 C | 2.63983 | 1.39694 + 13 O | 12 C | 2.62672 | 1.39000 + 14 H | 10 O | 1.85311 | 0.98062 + 15 H | 1 C | 2.05852 | 1.08932 + 16 H | 2 C | 2.05321 | 1.08651 + 17 H | 3 C | 2.05500 | 1.08746 + 18 H | 4 C | 2.05438 | 1.08713 + 19 H | 5 C | 2.06530 | 1.09291 + 20 H | 5 C | 2.06835 | 1.09453 + 21 H | 5 C | 2.06439 | 1.09243 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 120.83 + 3 C | 1 C | 15 H | 118.97 + 6 C | 1 C | 15 H | 120.20 + 4 C | 2 C | 7 C | 119.91 + 4 C | 2 C | 16 H | 119.83 + 7 C | 2 C | 16 H | 120.26 + 1 C | 3 C | 4 C | 120.08 + 1 C | 3 C | 17 H | 119.86 + 4 C | 3 C | 17 H | 120.06 + 2 C | 4 C | 3 C | 119.90 + 2 C | 4 C | 18 H | 120.06 + 3 C | 4 C | 18 H | 120.04 + 12 C | 5 C | 19 H | 109.89 + 12 C | 5 C | 20 H | 109.30 + 12 C | 5 C | 21 H | 109.85 + 19 H | 5 C | 20 H | 108.47 + 19 H | 5 C | 21 H | 110.68 + 20 H | 5 C | 21 H | 108.62 + 1 C | 6 C | 7 C | 118.30 + 1 C | 6 C | 11 C | 116.52 + 7 C | 6 C | 11 C | 125.18 + 2 C | 7 C | 6 C | 120.97 + 2 C | 7 C | 13 O | 116.28 + 6 C | 7 C | 13 O | 122.70 + 11 C | 10 O | 14 H | 103.14 + 6 C | 11 C | 8 O | 125.02 + 6 C | 11 C | 10 O | 114.98 + 8 O | 11 C | 10 O | 120.00 + 5 C | 12 C | 9 O | 124.34 + 5 C | 12 C | 13 O | 108.76 + 9 O | 12 C | 13 O | 126.89 + 7 C | 13 O | 12 C | 112.52 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + aspirin + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = **** + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -641.94555658 + + Non-variational initial energy + ------------------------------ + + Total energy = -649.422666 + 1-e energy = -2429.841184 + 2-e energy = 997.757296 + HOMO = -0.261001 + LUMO = -0.026177 + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12925 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.994D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66338 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.1060505406 -1.43D+03 3.14D-02 2.95D+00 21.2 + d= 0,ls=0.0,diis 2 -647.0827358711 1.02D+00 2.30D-02 1.36D+01 27.7 + d= 0,ls=0.0,diis 3 -648.4294798581 -1.35D+00 5.62D-03 5.60D-01 34.2 + d= 0,ls=0.0,diis 4 -648.4684848705 -3.90D-02 2.02D-03 1.89D-01 40.8 + d= 0,ls=0.0,diis 5 -648.4860165094 -1.75D-02 5.34D-04 5.32D-03 47.3 + d= 0,ls=0.0,diis 6 -648.4864879695 -4.71D-04 2.13D-04 8.27D-04 53.8 + d= 0,ls=0.0,diis 7 -648.4865758484 -8.79D-05 7.90D-05 1.35D-04 60.3 + d= 0,ls=0.0,diis 8 -648.4865896048 -1.38D-05 2.22D-05 1.32D-05 66.8 + d= 0,ls=0.0,diis 9 -648.4865908816 -1.28D-06 8.78D-06 9.24D-07 73.3 + d= 0,ls=0.0,diis 10 -648.4865909849 -1.03D-07 2.68D-06 1.62D-07 79.8 + + + Total DFT energy = -648.486590984931 + One electron energy = -2436.359024461005 + Coulomb energy = 1091.390551735006 + Exchange-Corr. energy = -86.179340034887 + Nuclear repulsion energy = 782.661221775955 + + Numeric. integr. density = 93.999966175612 + + Total iterative time = 76.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019350D+01 + MO Center= 5.3D-01, 3.4D+00, -1.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995342 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.145791D+00 + MO Center= -2.1D+00, 2.2D-01, -2.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.356155 10 O s 83 0.332982 10 O s + 92 0.239080 11 C s 65 0.217194 8 O s + 69 0.191580 8 O s 82 -0.153822 10 O s + + Vector 15 Occ=2.000000D+00 E=-1.129970D+00 + MO Center= 4.8D-01, 1.2D+00, -9.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.394965 13 O s 110 0.343262 13 O s + 101 0.214361 12 C s 74 0.198309 9 O s + 78 0.187866 9 O s 109 -0.160640 13 O s + + Vector 16 Occ=2.000000D+00 E=-1.049695D+00 + MO Center= 6.3D-01, 1.5D+00, 6.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.372158 9 O s 78 0.368481 9 O s + 114 -0.307625 13 O s 110 -0.240266 13 O s + 104 0.225450 12 C pz 73 -0.168761 9 O s + 77 -0.151802 9 O pz + + Vector 17 Occ=2.000000D+00 E=-1.041289D+00 + MO Center= -2.3D+00, -2.5D-01, -2.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.375185 8 O s 65 0.354537 8 O s + 87 -0.343114 10 O s 83 -0.286755 10 O s + 94 -0.187255 11 C py 64 -0.162562 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.834969D-01 + MO Center= 6.2D-01, -1.3D+00, -9.3D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.204940 6 C s 2 0.178889 1 C s + 56 0.174335 7 C s 11 0.167775 2 C s + 29 0.167475 4 C s 20 0.166066 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.939809D-01 + MO Center= 5.6D-01, -9.2D-01, -1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.232749 4 C s 47 -0.230198 6 C s + 33 0.165330 4 C s 20 0.163733 3 C s + + Vector 20 Occ=2.000000D+00 E=-7.848099D-01 + MO Center= 5.4D-01, 1.8D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195669 1 C s 11 -0.185739 2 C s + 38 0.183674 5 C s 42 0.159958 5 C s + 56 -0.155186 7 C s 112 0.151567 13 O py + + Vector 21 Occ=2.000000D+00 E=-7.482071D-01 + MO Center= 6.6D-01, 8.0D-01, -7.7D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262862 5 C s 42 0.240745 5 C s + 20 -0.181898 3 C s 11 0.157772 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836175D-01 + MO Center= -3.2D-01, -5.4D-01, -1.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208132 11 C s 29 0.190728 4 C s + 84 0.188509 10 O px 96 0.175545 11 C s + 85 -0.158825 10 O py 93 0.152992 11 C px + + Vector 23 Occ=2.000000D+00 E=-6.485675D-01 + MO Center= 5.9D-01, -7.0D-02, -2.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.262510 13 O py 20 -0.170148 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.142023D-01 + MO Center= 2.9D-02, -6.6D-01, -2.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209236 7 C px 85 -0.177350 10 O py + 48 -0.163302 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.911259D-01 + MO Center= 9.3D-02, -2.8D-01, -2.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.186719 13 O py 85 -0.181711 10 O py + 58 -0.172332 7 C py 94 0.171972 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.330745D-01 + MO Center= 8.0D-02, -1.0D+00, -3.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.195602 11 C py 13 -0.185127 2 C py + 22 0.183579 3 C py 85 -0.180578 10 O py + 114 0.162130 13 O s 48 0.156548 6 C px + 124 -0.155287 17 H s + + Vector 27 Occ=2.000000D+00 E=-5.134451D-01 + MO Center= 2.3D-01, -6.8D-01, -6.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.215903 8 O s 57 -0.187233 7 C px + 111 -0.180909 13 O px 4 -0.173115 1 C py + 30 0.170983 4 C px 12 0.160339 2 C px + 49 0.158132 6 C py + + Vector 28 Occ=2.000000D+00 E=-4.977441D-01 + MO Center= 5.2D-01, 2.2D+00, 8.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.302925 12 C py 40 -0.232442 5 C py + 76 0.226042 9 O py 113 -0.201427 13 O pz + 42 -0.174884 5 C s 41 0.167739 5 C pz + 107 0.165718 12 C py 105 0.158320 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.931486D-01 + MO Center= 2.1D-01, -8.1D-02, -1.1D-03, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.211603 9 O s 30 -0.186995 4 C px + 97 0.173027 11 C px 85 0.166657 10 O py + 77 0.161517 9 O pz 93 0.154871 11 C px + 113 -0.151172 13 O pz 126 -0.151137 18 H s + + Vector 30 Occ=2.000000D+00 E=-4.800041D-01 + MO Center= 4.3D-01, 2.1D-01, 1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.266590 9 O s 77 0.208317 9 O pz + 51 0.196327 6 C s 22 -0.167307 3 C py + 112 0.160010 13 O py 113 -0.152905 13 O pz + 30 0.151030 4 C px + + Vector 31 Occ=2.000000D+00 E=-4.757334D-01 + MO Center= -1.3D+00, -3.8D-01, -6.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.295696 8 O s 84 0.234312 10 O px + 66 -0.223896 8 O px 87 0.208170 10 O s + 67 -0.198270 8 O py 65 0.176601 8 O s + 92 -0.164994 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.656944D-01 + MO Center= -1.3D+00, 7.9D-02, -2.4D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.296168 10 O pz 95 0.294229 11 C pz + 68 0.235064 8 O pz 90 0.185572 10 O pz + 99 0.163839 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.609473D-01 + MO Center= 3.0D-01, 9.6D-01, -2.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.260178 5 C px 102 0.216349 12 C px + 3 0.156648 1 C px 75 0.155272 9 O px + + Vector 34 Occ=2.000000D+00 E=-4.517587D-01 + MO Center= 6.0D-01, -1.1D+00, -4.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243579 1 C py 12 0.234998 2 C px + 122 0.200091 16 H s 13 0.185396 2 C py + 120 -0.183440 15 H s 3 0.178012 1 C px + 49 -0.160942 6 C py 123 0.154312 16 H s + + Vector 35 Occ=2.000000D+00 E=-4.136678D-01 + MO Center= -4.0D-01, 9.7D-01, -9.0D-03, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.251894 5 C pz 66 -0.238337 8 O px + 84 -0.188868 10 O px 130 0.177346 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.104557D-01 + MO Center= 4.5D-01, 9.3D-01, 2.9D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.314665 9 O pz 41 0.208618 5 C pz + 104 -0.203286 12 C pz 113 0.184200 13 O pz + 81 0.176915 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.070378D-01 + MO Center= -2.8D-01, 1.1D+00, -3.1D-02, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.213364 5 C py 84 0.194571 10 O px + 41 0.192804 5 C pz 66 0.188025 8 O px + 130 0.184524 20 H s 22 -0.160419 3 C py + 131 0.150552 20 H s + + Vector 38 Occ=2.000000D+00 E=-3.963855D-01 + MO Center= 6.9D-01, 8.0D-01, -1.6D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.264937 5 C px 111 -0.257077 13 O px + 21 0.209193 3 C px 3 -0.185281 1 C px + 30 -0.178172 4 C px 115 -0.153809 13 O px + 75 -0.152339 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.823521D-01 + MO Center= 7.0D-01, -1.2D+00, -1.6D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213773 4 C py 23 0.197253 3 C pz + 14 0.187755 2 C pz 4 0.185730 1 C py + 50 0.172285 6 C pz + + Vector 40 Occ=2.000000D+00 E=-3.722110D-01 + MO Center= 4.9D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.268254 9 O px 21 0.204440 3 C px + 30 -0.196362 4 C px 3 -0.191504 1 C px + 57 -0.187599 7 C px 102 0.178574 12 C px + 79 0.171638 9 O px 12 0.151105 2 C px + + Vector 41 Occ=2.000000D+00 E=-3.685711D-01 + MO Center= 6.6D-01, -5.3D-01, -8.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.246727 13 O pz 32 -0.184908 4 C pz + 5 -0.180508 1 C pz 112 -0.174176 13 O py + 117 0.171470 13 O pz 22 -0.167920 3 C py + 13 -0.164621 2 C py 49 -0.161644 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.274054D-01 + MO Center= -2.1D+00, -2.5D-02, -1.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.453120 10 O pz 68 -0.392347 8 O pz + 90 0.352416 10 O pz 72 -0.276437 8 O pz + 85 0.157192 10 O py + + Vector 43 Occ=2.000000D+00 E=-3.158648D-01 + MO Center= 5.9D-01, 9.7D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.491745 13 O px 115 0.363299 13 O px + 75 -0.357963 9 O px 79 -0.259930 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.908940D-01 + MO Center= -2.4D+00, -6.1D-01, 1.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.479295 8 O py 71 0.317435 8 O py + 66 -0.310583 8 O px 51 0.273861 6 C s + 85 0.227753 10 O py 98 0.219286 11 C py + 89 0.212826 10 O py 87 -0.203538 10 O s + 52 -0.199601 6 C px 70 -0.191088 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.840948D-01 + MO Center= 5.8D-01, 1.6D+00, 9.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.568319 9 O py 80 0.370597 9 O py + 42 -0.234987 5 C s 114 0.218648 13 O s + 117 0.190926 13 O pz 113 0.182571 13 O pz + 107 0.167860 12 C py 40 0.158518 5 C py + + Vector 46 Occ=2.000000D+00 E=-2.754838D-01 + MO Center= 4.0D-01, -1.4D+00, -5.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.326298 6 C pz 32 -0.296934 4 C pz + 54 0.237343 6 C pz 14 -0.215387 2 C pz + 36 -0.209919 4 C pz 5 0.204753 1 C pz + 68 -0.204333 8 O pz 72 -0.150544 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.654767D-01 + MO Center= 7.7D-01, -1.3D+00, -1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.308552 7 C pz 23 -0.299625 3 C pz + 14 0.248538 2 C pz 5 -0.236730 1 C pz + 27 -0.216362 3 C pz 18 0.187869 2 C pz + 113 -0.182428 13 O pz 63 0.180622 7 C pz + 9 -0.170345 1 C pz + + Vector 48 Occ=0.000000D+00 E=-6.008583D-02 + MO Center= -4.1D-01, -1.1D+00, -5.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.321422 4 C pz 95 0.312404 11 C pz + 54 0.288157 6 C pz 32 0.274434 4 C pz + 9 -0.258705 1 C pz 68 -0.259714 8 O pz + 72 -0.253763 8 O pz 99 0.240283 11 C pz + 50 0.227698 6 C pz 59 -0.227449 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.950544D-02 + MO Center= 8.0D-01, -1.1D+00, -3.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.395433 2 C pz 9 0.384803 1 C pz + 27 -0.368061 3 C pz 63 -0.343246 7 C pz + 59 -0.322242 7 C pz 14 0.302183 2 C pz + 5 0.294958 1 C pz 23 -0.278397 3 C pz + 105 0.174026 12 C s 62 -0.163781 7 C py + + Vector 50 Occ=0.000000D+00 E=-8.635967D-03 + MO Center= 6.5D-01, 1.7D+00, 3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.544829 12 C px 106 0.471351 12 C px + 79 -0.388488 9 O px 75 -0.383192 9 O px + 129 0.308966 19 H s 133 -0.304295 21 H s + 111 -0.222581 13 O px 61 -0.202487 7 C px + 15 0.198025 2 C s 51 -0.186209 6 C s + + Vector 51 Occ=0.000000D+00 E= 4.330317D-02 + MO Center= -3.4D-01, -1.1D+00, -4.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446388 4 C pz 95 -0.435068 11 C pz + 99 -0.424677 11 C pz 27 -0.334674 3 C pz + 18 -0.304112 2 C pz 54 0.303823 6 C pz + 32 0.283910 4 C pz 72 0.277060 8 O pz + 68 0.250423 8 O pz 50 0.243073 6 C pz + + Vector 52 Occ=0.000000D+00 E= 6.398925D-02 + MO Center= -2.6D+00, 8.6D-01, -3.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.358899 14 H s 87 -0.787724 10 O s + 96 0.462625 11 C s 88 0.456718 10 O px + 52 0.438319 6 C px 60 -0.388542 7 C s + 42 -0.336196 5 C s 129 0.317175 19 H s + 51 -0.286154 6 C s 84 0.285712 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.492307D-02 + MO Center= 1.4D+00, -1.5D+00, -1.0D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.990253 18 H s 123 0.853143 16 H s + 33 -0.790082 4 C s 125 0.789763 17 H s + 24 -0.672276 3 C s 15 -0.555654 2 C s + 121 0.537191 15 H s 6 -0.477466 1 C s + 34 -0.394331 4 C px 42 0.389493 5 C s + + Vector 54 Occ=0.000000D+00 E= 1.103245D-01 + MO Center= 6.4D-01, 3.0D+00, -3.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.151117 5 C s 133 -1.203167 21 H s + 131 -0.900931 20 H s 129 -0.881070 19 H s + 105 -0.749707 12 C s 114 0.455685 13 O s + 123 -0.429661 16 H s 119 0.329384 14 H s + 16 0.326926 2 C px 44 0.302064 5 C py + + Vector 55 Occ=0.000000D+00 E= 1.316144D-01 + MO Center= 9.7D-01, -7.1D-01, 2.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.210299 17 H s 24 -0.982613 3 C s + 123 -0.888597 16 H s 131 0.676976 20 H s + 45 -0.588262 5 C pz 133 -0.560023 21 H s + 121 0.550451 15 H s 26 0.546143 3 C py + 15 0.534355 2 C s 114 -0.474081 13 O s + + Vector 56 Occ=0.000000D+00 E= 1.389521D-01 + MO Center= 7.3D-01, -3.0D-01, -1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.968427 16 H s 121 -0.941489 15 H s + 129 -0.769463 19 H s 127 0.749505 18 H s + 33 -0.737157 4 C s 24 0.684720 3 C s + 6 0.664268 1 C s 15 -0.648935 2 C s + 7 -0.566449 1 C px 45 -0.509380 5 C pz + + Vector 57 Occ=0.000000D+00 E= 1.511827D-01 + MO Center= 4.2D-01, -7.0D-01, 2.7D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.834000 12 C s 131 -0.616435 20 H s + 33 0.540013 4 C s 54 0.525748 6 C pz + 127 -0.516554 18 H s 44 0.482381 5 C py + 9 -0.476758 1 C pz 27 0.417213 3 C pz + 121 0.395502 15 H s 36 -0.383988 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.598198D-01 + MO Center= 7.9D-01, 6.8D-01, 1.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.285990 20 H s 6 -0.927877 1 C s + 127 -0.891725 18 H s 121 0.826122 15 H s + 45 -0.722468 5 C pz 15 -0.715458 2 C s + 123 0.700409 16 H s 33 0.627261 4 C s + 96 0.555477 11 C s 44 -0.524959 5 C py + + Vector 59 Occ=0.000000D+00 E= 1.675040D-01 + MO Center= 1.3D+00, 4.9D-01, -3.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.203004 18 H s 129 1.066319 19 H s + 16 0.923810 2 C px 43 0.898316 5 C px + 123 -0.865105 16 H s 125 -0.839183 17 H s + 133 -0.842693 21 H s 34 -0.829368 4 C px + 33 -0.768924 4 C s 62 -0.613467 7 C py + + Vector 60 Occ=0.000000D+00 E= 1.751819D-01 + MO Center= 9.6D-01, 1.5D+00, -4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 1.195048 21 H s 129 -1.110261 19 H s + 43 -1.044395 5 C px 123 -0.903786 16 H s + 127 0.792404 18 H s 125 -0.709909 17 H s + 16 0.685284 2 C px 34 -0.603923 4 C px + 26 -0.582939 3 C py 62 -0.562632 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.858483D-01 + MO Center= 1.8D-01, -1.2D+00, 2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.337846 15 H s 105 1.082663 12 C s + 125 -1.058663 17 H s 15 -0.916905 2 C s + 24 0.920887 3 C s 8 0.860132 1 C py + 60 0.857626 7 C s 26 -0.731387 3 C py + 35 0.685671 4 C py 52 -0.622007 6 C px + + Vector 62 Occ=0.000000D+00 E= 2.179221D-01 + MO Center= 1.6D-01, 6.0D-01, -1.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.824793 12 C s 96 1.369066 11 C s + 15 0.853039 2 C s 6 0.809711 1 C s + 60 -0.766408 7 C s 52 0.665191 6 C px + 44 0.602318 5 C py 24 -0.562580 3 C s + 121 -0.535399 15 H s 78 -0.528555 9 O s + + Vector 63 Occ=0.000000D+00 E= 2.342599D-01 + MO Center= -4.8D-01, -3.3D-01, -1.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.988976 11 C s 33 -1.231769 4 C s + 60 1.170191 7 C s 51 -1.113770 6 C s + 24 0.892311 3 C s 105 -0.887203 12 C s + 69 -0.810879 8 O s 6 0.784179 1 C s + 42 0.677009 5 C s 17 -0.659251 2 C py + + Vector 64 Occ=0.000000D+00 E= 2.429205D-01 + MO Center= 2.3D-01, 1.1D+00, -1.0D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.710292 7 C s 42 -1.590040 5 C s + 107 1.329721 12 C py 44 1.250864 5 C py + 105 1.020561 12 C s 16 0.779109 2 C px + 26 0.642208 3 C py 33 -0.614435 4 C s + 51 -0.590767 6 C s 125 0.589949 17 H s + + Vector 65 Occ=0.000000D+00 E= 2.614752D-01 + MO Center= 4.6D-02, 7.9D-01, -3.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.361500 12 C py 42 -1.226747 5 C s + 60 -1.042259 7 C s 44 0.959363 5 C py + 6 0.865297 1 C s 62 0.761265 7 C py + 16 -0.702655 2 C px 53 0.679418 6 C py + 123 0.630906 16 H s 78 0.601989 9 O s + + Vector 66 Occ=0.000000D+00 E= 2.845686D-01 + MO Center= -1.4D-01, -1.4D+00, 3.3D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.127023 4 C s 6 -1.513637 1 C s + 96 1.520780 11 C s 25 -1.447166 3 C px + 17 1.117496 2 C py 69 -1.095213 8 O s + 34 -1.008737 4 C px 97 -0.955651 11 C px + 51 0.767411 6 C s 7 -0.721254 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.169611D-01 + MO Center= 9.3D-01, -1.5D+00, 5.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.766955 3 C s 7 -1.536424 1 C px + 35 1.445553 4 C py 15 -1.378383 2 C s + 60 -1.318738 7 C s 53 1.145542 6 C py + 17 1.104905 2 C py 26 1.102179 3 C py + 34 0.991041 4 C px 8 0.951237 1 C py + + Vector 68 Occ=0.000000D+00 E= 3.200496D-01 + MO Center= 2.3D-01, -1.2D+00, -9.2D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.233121 2 C s 8 1.710544 1 C py + 53 1.582699 6 C py 51 -1.544658 6 C s + 6 1.469829 1 C s 97 -1.367056 11 C px + 60 -1.218271 7 C s 16 -1.131937 2 C px + 35 -1.112714 4 C py 69 -1.036629 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.464680D-01 + MO Center= 5.3D-01, 1.3D+00, 3.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.470454 12 C pz 78 -1.795839 9 O s + 60 1.522641 7 C s 51 1.352526 6 C s + 8 -0.873069 1 C py 116 0.798941 13 O py + 6 -0.776889 1 C s 53 -0.766258 6 C py + 45 -0.753426 5 C pz 17 -0.716294 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.622929D-01 + MO Center= -3.3D-01, -4.7D-01, -1.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.686377 6 C s 97 -1.887086 11 C px + 33 -1.590752 4 C s 17 -1.445145 2 C py + 52 -1.449512 6 C px 96 -1.236045 11 C s + 61 1.087566 7 C px 35 -0.758930 4 C py + 98 0.748065 11 C py 53 0.738541 6 C py + + Vector 71 Occ=0.000000D+00 E= 3.936259D-01 + MO Center= -1.5D-02, -1.1D+00, -5.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.380252 6 C s 6 2.278181 1 C s + 60 -2.163151 7 C s 25 2.011601 3 C px + 69 -1.466354 8 O s 97 -1.387872 11 C px + 98 -1.376738 11 C py 53 1.303874 6 C py + 61 1.271680 7 C px 35 1.133332 4 C py + + Vector 72 Occ=0.000000D+00 E= 4.914301D-01 + MO Center= -8.4D-02, -9.6D-01, -2.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.931569 1 C s 15 -1.811649 2 C s + 33 1.598993 4 C s 53 1.594108 6 C py + 24 -1.523433 3 C s 62 -1.243208 7 C py + 8 1.187750 1 C py 16 1.144628 2 C px + 34 -1.148273 4 C px 26 -1.105938 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.985333D-01 + MO Center= -1.5D-01, 1.7D-01, 8.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.107295 6 C py 61 2.092884 7 C px + 8 1.651183 1 C py 16 1.470048 2 C px + 6 1.449617 1 C s 34 -1.397534 4 C px + 15 -1.321218 2 C s 24 -1.287210 3 C s + 25 -1.119439 3 C px 33 1.084453 4 C s + + Vector 74 Occ=0.000000D+00 E= 5.083879D-01 + MO Center= 7.8D-01, -7.0D-01, -6.6D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.483920 1 C s 53 2.326358 6 C py + 15 -2.259267 2 C s 24 -1.982312 3 C s + 33 1.980493 4 C s 34 -1.836624 4 C px + 8 1.767048 1 C py 16 1.676301 2 C px + 61 1.667796 7 C px 26 -1.595673 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 9 0 4608 4608 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04314512 y = -0.02902200 z = 0.01110773 + + moments of inertia (a.u.) + ------------------ + 2352.901860332041 -0.000000000000 -0.000000000001 + -0.000000000000 1663.594209381265 -0.000000000000 + -0.000000000001 -0.000000000000 3584.992328006921 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.607737 0.303869 0.303869 0.000000 + 1 0 1 0 0.162227 0.081113 0.081113 0.000000 + 1 0 0 1 -0.710802 -0.355401 -0.355401 0.000000 + + 2 2 0 0 -51.841540 -415.092764 -415.092764 778.343988 + 2 1 1 0 -6.238210 2.453036 2.453036 -11.144281 + 2 1 0 1 -0.303294 1.445310 1.445310 -3.193915 + 2 0 2 0 -45.777435 -623.388293 -623.388293 1200.999151 + 2 0 1 1 -2.476279 4.594257 4.594257 -11.664794 + 2 0 0 2 -60.289308 -86.697133 -86.697133 113.104957 + + + Parallel integral file used 513 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.650139 -4.295548 0.500076 -0.004813 0.008979 -0.001551 + 2 C 3.615743 -1.502803 -0.831483 0.000551 -0.000509 -0.000834 + 3 C 1.731667 -5.439695 0.483952 0.006631 0.004271 -0.002353 + 4 C 3.861124 -4.044614 -0.187774 -0.004476 0.000956 0.000819 + 5 C 1.000090 6.479256 -0.368133 0.000380 -0.005603 -0.007619 + 6 C -0.935130 -1.736564 -0.148713 0.008240 0.002398 -0.001505 + 7 C 1.232212 -0.353329 -0.782527 -0.012607 0.022835 0.010258 + 8 O -5.422301 -1.905059 0.511355 0.026446 0.022613 -0.010605 + 9 O 1.428918 3.224292 2.793254 -0.000293 0.014258 -0.000177 + 10 O -3.773641 1.688953 -0.891303 0.008234 -0.023153 0.004973 + 11 C -3.550662 -0.720157 -0.119767 -0.039060 0.010845 0.001307 + 12 C 1.214080 3.813192 0.566682 0.003595 -0.039551 0.003136 + 13 O 1.144887 2.187041 -1.494997 -0.001437 0.003271 -0.011783 + 14 H -5.592902 2.010836 -0.747421 0.004018 -0.012329 0.003636 + 15 H -2.293337 -5.420800 1.020847 -0.000442 -0.006181 0.001843 + 16 H 5.277622 -0.416879 -1.355515 0.003845 -0.001816 -0.000159 + 17 H 1.918250 -7.421507 0.994469 0.000813 -0.001957 0.000451 + 18 H 5.711706 -4.936535 -0.205173 0.001093 -0.001265 0.000345 + 19 H -0.777768 6.724881 -1.390063 -0.002007 0.000647 0.004279 + 20 H 1.012005 7.772571 1.245956 -0.000701 0.002108 0.001020 + 21 H 2.607604 6.927176 -1.583443 0.001989 -0.000820 0.004518 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.77 | + ---------------------------------------- + | WALL | 0.07 | 17.77 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -648.48659098 0.0D+00 0.03735 0.00694 0.00000 0.00000 113.0 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39830 0.00356 + 2 Stretch 1 6 1.40512 -0.00159 + 3 Stretch 1 15 1.08932 0.00420 + 4 Stretch 2 4 1.39359 -0.00329 + 5 Stretch 2 7 1.40056 0.00421 + 6 Stretch 2 16 1.08651 0.00219 + 7 Stretch 3 4 1.39326 -0.00571 + 8 Stretch 3 17 1.08746 0.00207 + 9 Stretch 4 18 1.08713 0.00153 + 10 Stretch 5 12 1.49932 -0.00415 + 11 Stretch 5 19 1.09291 -0.00031 + 12 Stretch 5 20 1.09453 0.00211 + 13 Stretch 5 21 1.09243 -0.00129 + 14 Stretch 6 7 1.40131 -0.00631 + 15 Stretch 6 11 1.48499 -0.00040 + 16 Stretch 7 13 1.39694 -0.02299 + 17 Stretch 8 11 1.21887 -0.03603 + 18 Stretch 9 12 1.22406 -0.00383 + 19 Stretch 10 11 1.34382 -0.03735 + 20 Stretch 10 14 0.98062 -0.00580 + 21 Stretch 12 13 1.39000 -0.01379 + 22 Bend 1 3 4 120.07641 0.00097 + 23 Bend 1 3 17 119.86100 -0.00014 + 24 Bend 1 6 7 118.29708 -0.00000 + 25 Bend 1 6 11 116.52421 0.00202 + 26 Bend 2 4 3 119.89551 0.00017 + 27 Bend 2 4 18 120.05964 0.00032 + 28 Bend 2 7 6 120.97359 0.00063 + 29 Bend 2 7 13 116.27901 -0.00140 + 30 Bend 3 1 6 120.83337 -0.00129 + 31 Bend 3 1 15 118.97138 -0.00203 + 32 Bend 3 4 18 120.04468 -0.00049 + 33 Bend 4 2 7 119.90586 -0.00049 + 34 Bend 4 2 16 119.83089 -0.00174 + 35 Bend 4 3 17 120.06254 -0.00083 + 36 Bend 5 12 9 124.34470 -0.00615 + 37 Bend 5 12 13 108.75879 -0.00451 + 38 Bend 6 1 15 120.19508 0.00332 + 39 Bend 6 7 13 122.69678 0.00078 + 40 Bend 6 11 8 125.01994 0.00426 + 41 Bend 6 11 10 114.98063 -0.00241 + 42 Bend 7 2 16 120.26155 0.00223 + 43 Bend 7 6 11 125.17733 -0.00202 + 44 Bend 7 13 12 112.52262 -0.02108 + 45 Bend 8 11 10 119.99502 -0.00186 + 46 Bend 9 12 13 126.89496 0.01066 + 47 Bend 11 10 14 103.14379 -0.01192 + 48 Bend 12 5 19 109.88800 0.00006 + 49 Bend 12 5 20 109.29726 0.00039 + 50 Bend 12 5 21 109.85201 -0.00128 + 51 Bend 19 5 20 108.46529 -0.00111 + 52 Bend 19 5 21 110.68393 0.00236 + 53 Bend 20 5 21 108.61756 -0.00044 + 54 Torsion 1 3 4 2 0.32538 0.00004 + 55 Torsion 1 3 4 18 -179.82507 -0.00003 + 56 Torsion 1 6 7 2 1.58226 0.00034 + 57 Torsion 1 6 7 13 178.89757 0.00059 + 58 Torsion 1 6 11 8 2.95360 0.00035 + 59 Torsion 1 6 11 10 -176.27860 0.00087 + 60 Torsion 2 4 3 17 -179.75449 -0.00000 + 61 Torsion 2 7 6 11 -177.97329 0.00060 + 62 Torsion 2 7 13 12 -96.24341 0.00131 + 63 Torsion 3 1 6 7 -0.75741 -0.00020 + 64 Torsion 3 1 6 11 178.83657 -0.00045 + 65 Torsion 3 4 2 7 0.48892 0.00008 + 66 Torsion 3 4 2 16 -179.98290 -0.00019 + 67 Torsion 4 2 7 6 -1.46663 -0.00033 + 68 Torsion 4 2 7 13 -178.94705 -0.00062 + 69 Torsion 4 3 1 6 -0.18514 -0.00004 + 70 Torsion 4 3 1 15 179.67085 -0.00016 + 71 Torsion 5 12 13 7 -177.58841 0.00010 + 72 Torsion 6 1 3 17 179.89457 0.00001 + 73 Torsion 6 7 2 16 179.00725 -0.00004 + 74 Torsion 6 7 13 12 86.32370 0.00102 + 75 Torsion 6 11 10 14 179.86293 -0.00018 + 76 Torsion 7 2 4 18 -179.36060 0.00015 + 77 Torsion 7 6 1 15 179.38837 -0.00007 + 78 Torsion 7 6 11 8 -177.48378 0.00009 + 79 Torsion 7 6 11 10 3.28402 0.00061 + 80 Torsion 7 13 12 9 2.85199 0.00027 + 81 Torsion 8 11 10 14 0.58895 0.00026 + 82 Torsion 9 12 5 19 -120.54640 0.00099 + 83 Torsion 9 12 5 20 -1.62988 -0.00009 + 84 Torsion 9 12 5 21 117.45096 -0.00115 + 85 Torsion 11 6 1 15 -1.01765 -0.00032 + 86 Torsion 11 6 7 13 -0.65797 0.00085 + 87 Torsion 13 7 2 16 1.52682 -0.00033 + 88 Torsion 13 12 5 19 59.88018 0.00107 + 89 Torsion 13 12 5 20 178.79669 -0.00001 + 90 Torsion 13 12 5 21 -62.12247 -0.00108 + 91 Torsion 15 1 3 17 -0.24944 -0.00011 + 92 Torsion 16 2 4 18 0.16757 -0.00012 + 93 Torsion 17 3 4 18 0.09506 -0.00007 + + Restricting large step in mode 27 eval= 6.1D-02 step= 3.5D-01 new= 3.0D-01 + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 112.0 + Time prior to 1st pass: 112.0 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12911 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.893D+06 #integrals = 2.153D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66358 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4729758461 -1.42D+03 3.56D-03 8.57D-02 130.2 + d= 0,ls=0.0,diis 2 -648.4930585778 -2.01D-02 8.59D-04 4.08D-03 136.6 + d= 0,ls=0.0,diis 3 -648.4929066353 1.52D-04 5.54D-04 6.72D-03 143.0 + d= 0,ls=0.0,diis 4 -648.4935620778 -6.55D-04 1.61D-04 8.12D-04 149.3 + d= 0,ls=0.0,diis 5 -648.4936439625 -8.19D-05 4.64D-05 4.20D-05 155.7 + d= 0,ls=0.0,diis 6 -648.4936475880 -3.63D-06 1.68D-05 1.00D-05 162.1 + d= 0,ls=0.0,diis 7 -648.4936486182 -1.03D-06 6.37D-06 6.14D-07 168.5 + d= 0,ls=0.0,diis 8 -648.4936486747 -5.66D-08 2.81D-06 1.88D-07 174.8 + + + Total DFT energy = -648.493648674729 + One electron energy = -2413.624115215463 + Coulomb energy = 1080.119714955264 + Exchange-Corr. energy = -86.078256475015 + Nuclear repulsion energy = 771.089008060485 + + Numeric. integr. density = 93.999999744416 + + Total iterative time = 62.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.020125D+01 + MO Center= 5.3D-01, 3.5D+00, -2.6D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.114330D+00 + MO Center= -8.8D-01, 7.6D-01, 1.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.271771 10 O s 114 0.257134 13 O s + 83 0.255193 10 O s 110 0.220792 13 O s + 92 0.172542 11 C s 74 0.167117 9 O s + 78 0.164141 9 O s 65 0.161190 8 O s + 101 0.156904 12 C s 69 0.152958 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.108021D+00 + MO Center= -7.1D-01, 8.6D-01, 9.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.255995 10 O s 114 -0.249739 13 O s + 83 0.234821 10 O s 110 -0.228236 13 O s + 74 -0.194729 9 O s 78 -0.190196 9 O s + 101 -0.177004 12 C s 65 0.164128 8 O s + 92 0.164730 11 C s + + Vector 16 Occ=2.000000D+00 E=-1.034772D+00 + MO Center= 6.3D-01, 1.5D+00, 4.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.367970 13 O s 74 -0.339249 9 O s + 78 -0.334590 9 O s 110 0.295046 13 O s + 104 -0.215859 12 C pz 73 0.153383 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.023488D+00 + MO Center= -2.4D+00, -3.2D-01, 1.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.382451 8 O s 65 0.354438 8 O s + 87 -0.345163 10 O s 83 -0.291714 10 O s + 94 -0.183370 11 C py 64 -0.162262 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.829304D-01 + MO Center= 6.4D-01, -1.4D+00, -8.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201570 6 C s 2 0.180053 1 C s + 56 0.172662 7 C s 11 0.169558 2 C s + 20 0.167236 3 C s 29 0.167902 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.914665D-01 + MO Center= 5.6D-01, -9.7D-01, -9.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.234991 6 C s 29 -0.233336 4 C s + 33 -0.166552 4 C s 20 -0.159729 3 C s + 51 0.159813 6 C s + + Vector 20 Occ=2.000000D+00 E=-7.841806D-01 + MO Center= 5.7D-01, 1.8D-01, -1.3D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197312 1 C s 11 -0.188415 2 C s + 38 0.187987 5 C s 42 0.170510 5 C s + 56 -0.156188 7 C s + + Vector 21 Occ=2.000000D+00 E=-7.521697D-01 + MO Center= 6.6D-01, 9.5D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269691 5 C s 42 0.248701 5 C s + 20 -0.179374 3 C s + + Vector 22 Occ=2.000000D+00 E=-6.812137D-01 + MO Center= -2.8D-01, -6.4D-01, -1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.213930 11 C s 29 0.191964 4 C s + 96 0.176079 11 C s 84 0.169781 10 O px + 85 -0.157580 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.475512D-01 + MO Center= 5.6D-01, -2.3D-01, -1.6D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.255946 13 O py 20 -0.173232 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.121415D-01 + MO Center= 1.2D-02, -7.2D-01, -1.6D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209074 7 C px 85 -0.184467 10 O py + 48 -0.161248 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.903178D-01 + MO Center= 1.3D-01, -2.4D-01, -1.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.201400 13 O py 58 -0.187356 7 C py + 85 -0.176344 10 O py 94 0.162735 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.323727D-01 + MO Center= 9.9D-02, -1.1D+00, -1.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.194839 3 C py 94 0.189788 11 C py + 13 -0.184442 2 C py 85 -0.179050 10 O py + 124 -0.161026 17 H s 48 0.153921 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.080548D-01 + MO Center= 3.6D-01, -7.7D-01, -6.7D-03, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.206315 4 C px 57 -0.203444 7 C px + 69 0.196025 8 O s 4 -0.162899 1 C py + 12 0.161920 2 C px 111 -0.150444 13 O px + + Vector 28 Occ=2.000000D+00 E=-4.977874D-01 + MO Center= 5.5D-01, 2.0D+00, 1.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287100 12 C py 76 0.206849 9 O py + 41 0.202394 5 C pz 40 -0.197508 5 C py + 105 0.162075 12 C s 78 -0.155683 9 O s + 101 0.155826 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.837194D-01 + MO Center= 6.2D-01, -4.0D-01, -6.3D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.198377 4 C px 31 -0.173767 4 C py + 126 0.166630 18 H s 85 -0.154414 10 O py + + Vector 30 Occ=2.000000D+00 E=-4.708042D-01 + MO Center= 5.3D-01, 1.0D+00, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.296941 9 O s 77 0.262258 9 O pz + 113 -0.227362 13 O pz 104 -0.163537 12 C pz + 74 0.155371 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.691700D-01 + MO Center= -1.4D+00, -7.0D-01, -7.9D-03, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.278986 8 O s 84 0.268405 10 O px + 67 -0.228113 8 O py 87 0.222447 10 O s + 66 -0.181009 8 O px 57 0.165264 7 C px + 93 0.165474 11 C px 65 0.161629 8 O s + 88 0.156782 10 O px 12 -0.154579 2 C px + + Vector 32 Occ=2.000000D+00 E=-4.607997D-01 + MO Center= 2.4D-01, 1.4D+00, 1.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.274142 5 C px 102 0.226151 12 C px + 75 0.159871 9 O px 69 0.154806 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.516074D-01 + MO Center= 4.8D-01, -1.2D+00, -7.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243264 1 C py 12 0.238741 2 C px + 122 0.199378 16 H s 13 0.191991 2 C py + 3 0.184558 1 C px 120 -0.178536 15 H s + 123 0.156010 16 H s + + Vector 34 Occ=2.000000D+00 E=-4.493465D-01 + MO Center= -1.4D+00, 1.2D-01, 6.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.321372 11 C pz 86 0.291790 10 O pz + 68 0.246857 8 O pz 90 0.185872 10 O pz + 99 0.172425 11 C pz + + Vector 35 Occ=2.000000D+00 E=-4.174178D-01 + MO Center= 5.6D-01, 2.7D+00, 2.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.342655 5 C pz 130 0.263082 20 H s + 40 0.215048 5 C py 131 0.215161 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.070441D-01 + MO Center= 5.6D-01, 7.1D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270814 9 O pz 104 -0.202446 12 C pz + 113 0.195331 13 O pz 22 0.190202 3 C py + 81 0.151169 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.009085D-01 + MO Center= -1.2D+00, 1.9D-01, -1.3D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.283792 10 O px 66 0.281526 8 O px + 85 0.197326 10 O py 53 -0.181870 6 C py + 97 0.181879 11 C px 87 0.177810 10 O s + 70 0.172651 8 O px 51 -0.171660 6 C s + 94 -0.160421 11 C py 88 0.151367 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.942536D-01 + MO Center= 7.0D-01, 6.0D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.242183 13 O px 39 -0.237552 5 C px + 21 -0.209832 3 C px 30 0.183468 4 C px + 3 0.181515 1 C px 75 0.166771 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.837207D-01 + MO Center= 5.9D-01, -1.3D+00, -2.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213699 4 C py 4 0.189243 1 C py + 22 -0.180068 3 C py 23 0.173636 3 C pz + 14 0.170675 2 C pz 13 -0.154233 2 C py + 124 0.154075 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.703960D-01 + MO Center= 2.4D-01, -2.2D-02, 2.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.273830 9 O px 57 -0.189050 7 C px + 21 0.185261 3 C px 102 0.184048 12 C px + 30 -0.182515 4 C px 3 -0.180471 1 C px + 79 0.175171 9 O px 93 -0.154945 11 C px + + Vector 41 Occ=2.000000D+00 E=-3.627664D-01 + MO Center= 6.4D-01, -4.5D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.284833 13 O pz 117 0.194548 13 O pz + 32 -0.185854 4 C pz 5 -0.184821 1 C pz + 112 -0.175006 13 O py 77 0.154534 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.213984D-01 + MO Center= -2.1D+00, -5.9D-02, -9.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.464842 10 O pz 68 -0.382794 8 O pz + 90 0.361773 10 O pz 72 -0.271341 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.091377D-01 + MO Center= 5.9D-01, 1.1D+00, 8.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.499745 13 O px 115 0.370805 13 O px + 75 -0.360117 9 O px 79 -0.261045 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.865383D-01 + MO Center= -1.0D+00, 2.2D-01, 5.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.375500 9 O py 67 -0.357685 8 O py + 66 0.250183 8 O px 80 0.242187 9 O py + 71 -0.237201 8 O py 51 -0.202854 6 C s + 85 -0.170826 10 O py 98 -0.167237 11 C py + 89 -0.164234 10 O py 52 0.160045 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.841921D-01 + MO Center= -8.0D-01, 3.6D-01, 5.7D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.403607 9 O py 67 0.323179 8 O py + 80 0.261026 9 O py 66 -0.236267 8 O px + 71 0.216826 8 O py 51 0.196236 6 C s + 42 -0.174803 5 C s 85 0.159460 10 O py + 114 0.154388 13 O s 89 0.152644 10 O py + + Vector 46 Occ=2.000000D+00 E=-2.739687D-01 + MO Center= 3.3D-01, -1.5D+00, -4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.313749 6 C pz 32 -0.285555 4 C pz + 14 -0.247360 2 C pz 5 0.240610 1 C pz + 54 0.230269 6 C pz 68 -0.227477 8 O pz + 36 -0.203053 4 C pz 18 -0.173036 2 C pz + 72 -0.166116 8 O pz 9 0.155548 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.626628D-01 + MO Center= 7.4D-01, -8.4D-01, -5.7D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.288411 3 C pz 59 -0.287364 7 C pz + 113 0.250603 13 O pz 14 -0.214734 2 C pz + 27 0.208364 3 C pz 117 0.205338 13 O pz + 5 0.191597 1 C pz 76 0.183204 9 O py + 63 -0.171153 7 C pz 18 -0.164363 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.544299D-02 + MO Center= -5.0D-01, -1.1D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.335413 11 C pz 36 0.314221 4 C pz + 68 -0.276868 8 O pz 32 0.271962 4 C pz + 54 0.273304 6 C pz 72 -0.264069 8 O pz + 9 -0.251064 1 C pz 99 0.250267 11 C pz + 59 -0.230340 7 C pz 63 -0.227168 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.893560D-02 + MO Center= 8.0D-01, -1.1D+00, -1.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.396056 2 C pz 9 0.392669 1 C pz + 27 -0.373039 3 C pz 63 -0.342005 7 C pz + 59 -0.320709 7 C pz 14 0.303454 2 C pz + 5 0.298539 1 C pz 23 -0.280227 3 C pz + 102 0.179817 12 C px 106 0.168423 12 C px + + Vector 50 Occ=0.000000D+00 E=-1.002654D-02 + MO Center= 6.4D-01, 1.7D+00, 4.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.537615 12 C px 106 0.452671 12 C px + 79 -0.381718 9 O px 75 -0.379055 9 O px + 129 0.317199 19 H s 133 -0.314211 21 H s + 61 -0.216844 7 C px 15 0.215642 2 C s + 111 -0.214711 13 O px 51 -0.198466 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.649011D-02 + MO Center= -2.8D-01, -1.2D+00, -3.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.450007 4 C pz 95 -0.434684 11 C pz + 99 -0.417429 11 C pz 27 -0.327080 3 C pz + 54 0.327689 6 C pz 18 -0.305374 2 C pz + 32 0.291605 4 C pz 50 0.265632 6 C pz + 72 0.264780 8 O pz 68 0.246164 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.610550D-02 + MO Center= -2.6D+00, 9.4D-01, -2.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.305235 14 H s 87 -0.827778 10 O s + 96 0.527102 11 C s 88 0.439016 10 O px + 52 0.431917 6 C px 60 -0.392368 7 C s + 129 0.307178 19 H s 42 -0.283328 5 C s + 51 -0.278378 6 C s 84 0.277949 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.048444D-02 + MO Center= 1.2D+00, -8.7D-01, -1.4D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.872732 18 H s 123 0.787295 16 H s + 33 -0.732012 4 C s 125 0.635326 17 H s + 42 0.615172 5 C s 24 -0.610202 3 C s + 114 0.534262 13 O s 121 0.467951 15 H s + 15 -0.444109 2 C s 131 -0.445599 20 H s + + Vector 54 Occ=0.000000D+00 E= 1.068995D-01 + MO Center= 8.0D-01, 2.4D+00, -3.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.044456 5 C s 133 -1.074251 21 H s + 131 -0.920407 20 H s 129 -0.782950 19 H s + 105 -0.723022 12 C s 123 -0.488107 16 H s + 125 -0.486563 17 H s 114 0.471304 13 O s + 127 -0.416828 18 H s 33 0.332311 4 C s + + Vector 55 Occ=0.000000D+00 E= 1.233360D-01 + MO Center= 8.0D-01, 3.1D-01, -2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 0.988054 17 H s 133 -0.859378 21 H s + 129 -0.827607 19 H s 42 0.703042 5 C s + 45 -0.677743 5 C pz 24 -0.672534 3 C s + 127 0.583811 18 H s 114 -0.537178 13 O s + 26 0.475704 3 C py 60 0.414258 7 C s + + Vector 56 Occ=0.000000D+00 E= 1.387472D-01 + MO Center= 1.0D+00, -1.4D+00, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.284180 16 H s 24 1.043723 3 C s + 121 -0.952535 15 H s 15 -0.912772 2 C s + 125 -0.908707 17 H s 33 -0.626345 4 C s + 6 0.585574 1 C s 127 0.581397 18 H s + 7 -0.576128 1 C px 129 -0.515989 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.494749D-01 + MO Center= 4.5D-01, -4.0D-01, 6.6D-03, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.794270 20 H s 105 -0.766347 12 C s + 44 -0.540516 5 C py 54 -0.502379 6 C pz + 9 0.463501 1 C pz 33 -0.463427 4 C s + 127 0.445038 18 H s 27 -0.405585 3 C pz + 36 0.379130 4 C pz 18 -0.348243 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.574152D-01 + MO Center= 6.2D-01, 1.4D+00, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.402444 20 H s 127 -0.717022 18 H s + 6 -0.695262 1 C s 45 -0.697733 5 C pz + 44 -0.655007 5 C py 96 0.655099 11 C s + 121 0.650771 15 H s 133 -0.629013 21 H s + 33 0.487759 4 C s 15 -0.468561 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.652637D-01 + MO Center= 1.5D+00, 4.3D-01, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.329086 18 H s 129 1.111087 19 H s + 123 -0.946936 16 H s 43 0.914916 5 C px + 33 -0.878471 4 C s 16 0.865111 2 C px + 34 -0.863379 4 C px 133 -0.840432 21 H s + 6 0.755776 1 C s 125 -0.627489 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.712218D-01 + MO Center= 1.1D+00, 1.7D+00, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 1.083968 21 H s 129 -1.068528 19 H s + 123 -1.049456 16 H s 43 -0.953144 5 C px + 127 0.772211 18 H s 16 0.668123 2 C px + 15 0.652579 2 C s 34 -0.591910 4 C px + 105 -0.591321 12 C s 62 -0.500761 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.826238D-01 + MO Center= -1.3D-02, -2.0D+00, 2.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.497599 15 H s 125 -1.271398 17 H s + 60 1.010225 7 C s 15 -0.937384 2 C s + 24 0.892678 3 C s 26 -0.892524 3 C py + 8 0.837437 1 C py 105 0.821442 12 C s + 7 0.743528 1 C px 35 0.661678 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.080623D-01 + MO Center= -1.2D+00, -3.2D-01, -2.4D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.000639 11 C s 6 1.248842 1 C s + 121 -0.867713 15 H s 52 0.855010 6 C px + 105 0.835784 12 C s 33 -0.768250 4 C s + 51 -0.648300 6 C s 89 0.603867 10 O py + 87 -0.536488 10 O s 15 0.508334 2 C s + + Vector 63 Occ=0.000000D+00 E= 2.229264D-01 + MO Center= 2.4D-01, 1.6D+00, -1.9D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.079986 12 C s 42 -1.225533 5 C s + 44 1.032642 5 C py 24 -0.790485 3 C s + 96 -0.756282 11 C s 45 -0.740941 5 C pz + 107 0.671219 12 C py 15 0.654040 2 C s + 60 -0.640575 7 C s 116 -0.524532 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.385471D-01 + MO Center= 1.1D-01, -6.7D-01, -8.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.116901 7 C s 33 -1.080020 4 C s + 51 -1.000986 6 C s 16 0.986591 2 C px + 26 0.917081 3 C py 125 0.813591 17 H s + 17 -0.708001 2 C py 62 -0.682554 7 C py + 98 -0.666048 11 C py 42 -0.629274 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.691810D-01 + MO Center= 4.1D-01, 1.2D+00, 8.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.575660 12 C py 42 -1.408066 5 C s + 44 0.993235 5 C py 53 0.725954 6 C py + 78 0.719766 9 O s 6 0.680824 1 C s + 24 0.627285 3 C s 8 0.588893 1 C py + 123 0.590156 16 H s 45 -0.584465 5 C pz + + Vector 66 Occ=0.000000D+00 E= 2.779254D-01 + MO Center= -1.3D-03, -1.3D+00, 4.8D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.996558 4 C s 6 -1.491204 1 C s + 25 -1.395416 3 C px 17 1.003603 2 C py + 34 -0.995638 4 C px 96 0.953300 11 C s + 51 0.944655 6 C s 97 -0.874606 11 C px + 69 -0.852220 8 O s 7 -0.612760 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.089588D-01 + MO Center= 7.4D-01, -5.7D-01, 2.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.422469 3 C s 108 1.395765 12 C pz + 7 -1.328352 1 C px 78 -1.249571 9 O s + 35 1.068294 4 C py 26 1.061636 3 C py + 53 1.006026 6 C py 8 0.969510 1 C py + 34 0.934594 4 C px 15 -0.854762 2 C s + + Vector 68 Occ=0.000000D+00 E= 3.174888D-01 + MO Center= 5.4D-01, -1.1D+00, -1.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.414508 2 C s 35 -1.459880 4 C py + 6 1.258928 1 C s 97 -1.240776 11 C px + 8 1.106571 1 C py 52 -1.058042 6 C px + 16 -1.014735 2 C px 51 -0.985609 6 C s + 61 -0.986299 7 C px 53 0.957371 6 C py + + Vector 69 Occ=0.000000D+00 E= 3.355249D-01 + MO Center= 4.1D-01, 4.8D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.953870 12 C pz 60 1.940417 7 C s + 53 -1.533111 6 C py 8 -1.437810 1 C py + 78 -1.351225 9 O s 51 1.134646 6 C s + 24 -1.125954 3 C s 6 -0.942972 1 C s + 116 0.905935 13 O py 7 0.670468 1 C px + + Vector 70 Occ=0.000000D+00 E= 3.549772D-01 + MO Center= -2.5D-01, -8.1D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.999063 6 C s 33 -1.762220 4 C s + 97 -1.734412 11 C px 17 -1.494818 2 C py + 52 -1.450146 6 C px 96 -1.418426 11 C s + 61 1.156771 7 C px 60 0.996288 7 C s + 16 0.771587 2 C px 98 0.755847 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.872042D-01 + MO Center= 1.0D-01, -1.2D+00, -4.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.319523 1 C s 60 -2.261488 7 C s + 25 1.988732 3 C px 51 1.939889 6 C s + 98 -1.389049 11 C py 69 -1.279024 8 O s + 35 1.217013 4 C py 52 1.190118 6 C px + 53 1.181306 6 C py 61 1.174313 7 C px + + Vector 72 Occ=0.000000D+00 E= 4.922459D-01 + MO Center= 2.0D-01, -2.7D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.928306 6 C py 6 2.631126 1 C s + 15 -2.416218 2 C s 61 2.330077 7 C px + 8 2.239146 1 C py 24 -2.126279 3 C s + 16 1.986938 2 C px 33 1.989412 4 C s + 34 -1.993012 4 C px 26 -1.638785 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.937687D-01 + MO Center= -5.7D-02, -8.5D-01, 3.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.782498 6 C px 6 -0.742516 1 C s + 15 0.718349 2 C s 33 -0.706806 4 C s + 62 0.690992 7 C py 24 0.600018 3 C s + 7 -0.587614 1 C px 17 -0.554392 2 C py + 35 -0.543433 4 C py 60 -0.534449 7 C s + + Vector 74 Occ=0.000000D+00 E= 5.059635D-01 + MO Center= 6.2D-01, 1.3D-01, 9.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.036964 1 C s 15 -1.854513 2 C s + 33 1.738115 4 C s 24 -1.664006 3 C s + 26 -1.305727 3 C py 60 1.203782 7 C s + 34 -1.191126 4 C px 62 -1.189744 7 C py + 52 -1.172393 6 C px 53 1.126844 6 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=258473984 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 493 7 0 3444 3444 + data(b): 2.58e+08 3.67e+06 0.00e+00 1.81e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04021301 y = -0.04148179 z = 0.06375341 + + moments of inertia (a.u.) + ------------------ + 2519.466743144852 -18.527591604462 13.303638898813 + -18.527591604462 1653.398340534996 -35.575072985756 + 13.303638898813 -35.575072985756 3768.290675567205 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.650558 0.210713 0.210713 0.229133 + 1 0 1 0 0.277580 0.641017 0.641017 -1.004453 + 1 0 0 1 -0.777611 -2.597412 -2.597412 4.417212 + + 2 2 0 0 -51.694243 -415.987013 -415.987013 780.279783 + 2 1 1 0 -6.861925 -2.250048 -2.250048 -2.361829 + 2 1 0 1 -0.304317 5.053439 5.053439 -10.411195 + 2 0 2 0 -44.568666 -671.235127 -671.235127 1297.901588 + 2 0 1 1 -2.989442 -4.149113 -4.149113 5.308783 + 2 0 0 2 -60.457138 -83.357457 -83.357457 106.257776 + + + Parallel integral file used 493 records with 0 large values + + Line search: + step= 1.00 grad=-2.1D-02 hess= 1.4D-02 energy= -648.493649 mode=downhill + new step= 0.75 predicted energy= -648.494546 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34239580 -2.32423725 0.22246735 + 2 C 6.0000 1.92985568 -0.83262891 -0.39063206 + 3 C 6.0000 0.90836907 -2.94233221 0.20725780 + 4 C 6.0000 2.04786576 -2.19416200 -0.10330910 + 5 C 6.0000 0.52925049 3.50771476 -0.24507516 + 6 C 6.0000 -0.48249242 -0.95508900 -0.06629031 + 7 C 6.0000 0.67700462 -0.21508682 -0.35994711 + 8 O 8.0000 -2.86150857 -1.11160504 0.27397601 + 9 O 8.0000 0.71463794 1.83080905 1.51947390 + 10 O 8.0000 -2.01405652 0.90128371 -0.38208489 + 11 C 6.0000 -1.86973405 -0.42502766 -0.03492897 + 12 C 6.0000 0.63358276 2.12266547 0.33057626 + 13 O 8.0000 0.63513812 1.16464953 -0.69584298 + 14 H 1.0000 -2.97231368 1.13132672 -0.32270212 + 15 H 1.0000 -1.22770609 -2.90402266 0.45968432 + 16 H 1.0000 2.80680579 -0.24409020 -0.63494187 + 17 H 1.0000 0.99188755 -3.99987684 0.43543676 + 18 H 1.0000 3.02420346 -2.66803039 -0.12023422 + 19 H 1.0000 -0.39087746 3.59847592 -0.82848347 + 20 H 1.0000 0.50825054 4.23502075 0.56932379 + 21 H 1.0000 1.38984090 3.71847195 -0.88663969 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 773.8814729057 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2109226672 -0.7572668345 3.3189862946 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 175.2 + Time prior to 1st pass: 175.2 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12911 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.920D+06 #integrals = 2.175D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66338 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4930891387 -1.42D+03 8.77D-04 5.29D-03 193.8 + d= 0,ls=0.0,diis 2 -648.4943503917 -1.26D-03 1.96D-04 2.03D-04 200.2 + d= 0,ls=0.0,diis 3 -648.4943525273 -2.14D-06 1.15D-04 2.59D-04 206.6 + d= 0,ls=0.0,diis 4 -648.4943795509 -2.70D-05 3.20D-05 2.46D-05 213.0 + d= 0,ls=0.0,diis 5 -648.4943819249 -2.37D-06 1.12D-05 2.71D-06 219.4 + d= 0,ls=0.0,diis 6 -648.4943821573 -2.32D-07 4.21D-06 5.66D-07 225.8 + + + Total DFT energy = -648.494382157295 + One electron energy = -2419.113731979054 + Coulomb energy = 1082.840431945754 + Exchange-Corr. energy = -86.102555029689 + Nuclear repulsion energy = 773.881472905693 + + Numeric. integr. density = 93.999987538724 + + Total iterative time = 50.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019928D+01 + MO Center= 5.3D-01, 3.5D+00, -2.5D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.121271D+00 + MO Center= -1.6D+00, 4.3D-01, -9.5D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325011 10 O s 83 0.303969 10 O s + 92 0.209292 11 C s 65 0.195354 8 O s + 114 0.194472 13 O s 69 0.180745 8 O s + 110 0.162219 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113519D+00 + MO Center= -3.5D-02, 1.1D+00, 1.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.317830 13 O s 110 0.284860 13 O s + 74 0.217555 9 O s 78 0.211438 9 O s + 101 0.206427 12 C s 87 -0.181180 10 O s + 83 -0.164549 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.038750D+00 + MO Center= 6.4D-01, 1.5D+00, 5.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353702 13 O s 74 -0.348739 9 O s + 78 -0.344395 9 O s 110 0.281669 13 O s + 104 -0.219149 12 C pz 73 0.157800 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.027857D+00 + MO Center= -2.4D+00, -3.1D-01, 5.9D-03, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.381224 8 O s 65 0.354726 8 O s + 87 -0.345031 10 O s 83 -0.290529 10 O s + 94 -0.184530 11 C py 64 -0.162460 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.831030D-01 + MO Center= 6.4D-01, -1.4D+00, -8.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202408 6 C s 2 0.179813 1 C s + 56 0.173099 7 C s 11 0.169128 2 C s + 20 0.167007 3 C s 29 0.167831 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920839D-01 + MO Center= 5.6D-01, -9.6D-01, -1.0D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.233218 4 C s 47 0.233848 6 C s + 33 -0.166255 4 C s 20 -0.160990 3 C s + 51 0.157107 6 C s + + Vector 20 Occ=2.000000D+00 E=-7.843123D-01 + MO Center= 5.6D-01, 1.7D-01, -1.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197268 1 C s 11 -0.188140 2 C s + 38 0.186281 5 C s 42 0.167287 5 C s + 56 -0.156086 7 C s + + Vector 21 Occ=2.000000D+00 E=-7.511489D-01 + MO Center= 6.6D-01, 9.3D-01, -1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268669 5 C s 42 0.247345 5 C s + 20 -0.179576 3 C s 11 0.151339 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.818311D-01 + MO Center= -3.0D-01, -6.1D-01, -1.5D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.212626 11 C s 29 0.191430 4 C s + 96 0.176035 11 C s 84 0.174629 10 O px + 85 -0.158454 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.479372D-01 + MO Center= 5.7D-01, -1.9D-01, -1.7D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.257815 13 O py 20 -0.172694 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.126646D-01 + MO Center= 1.6D-02, -7.1D-01, -1.7D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209172 7 C px 85 -0.183177 10 O py + 48 -0.161237 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.905697D-01 + MO Center= 1.2D-01, -2.6D-01, -1.7D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.198249 13 O py 58 -0.184508 7 C py + 85 -0.177361 10 O py 94 0.165138 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.324658D-01 + MO Center= 9.7D-02, -1.1D+00, -1.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.192603 3 C py 94 0.191439 11 C py + 13 -0.184951 2 C py 85 -0.178967 10 O py + 124 -0.160166 17 H s 48 0.154739 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.091156D-01 + MO Center= 3.3D-01, -8.1D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -0.202147 7 C px 69 0.202854 8 O s + 30 0.199006 4 C px 4 -0.167654 1 C py + 12 0.163674 2 C px 111 -0.159844 13 O px + 49 0.153929 6 C py + + Vector 28 Occ=2.000000D+00 E=-4.976060D-01 + MO Center= 5.5D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289826 12 C py 76 0.213274 9 O py + 40 -0.207867 5 C py 41 0.198144 5 C pz + 105 0.166733 12 C s 78 -0.161930 9 O s + 101 0.161129 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.856030D-01 + MO Center= 5.2D-01, -3.1D-01, -6.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.199063 4 C px 126 0.163693 18 H s + 31 -0.158309 4 C py 85 -0.157105 10 O py + 113 0.153651 13 O pz 97 -0.151473 11 C px + + Vector 30 Occ=2.000000D+00 E=-4.731820D-01 + MO Center= 5.3D-01, 8.3D-01, 2.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.291188 9 O s 77 0.249109 9 O pz + 113 -0.214916 13 O pz 104 -0.156846 12 C pz + 74 0.151552 9 O s 51 0.150069 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708981D-01 + MO Center= -1.4D+00, -6.7D-01, -1.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.290649 8 O s 84 0.268414 10 O px + 87 0.226712 10 O s 67 -0.225316 8 O py + 66 -0.193781 8 O px 65 0.169131 8 O s + 92 -0.160929 11 C s 93 0.161135 11 C px + 88 0.156409 10 O px 57 0.155473 7 C px + + Vector 32 Occ=2.000000D+00 E=-4.611769D-01 + MO Center= 3.7D-01, 1.3D+00, 1.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.268565 5 C px 102 0.225706 12 C px + 75 0.158663 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.532618D-01 + MO Center= -1.4D+00, -2.1D-01, -2.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.303712 11 C pz 86 0.286958 10 O pz + 68 0.250929 8 O pz 90 0.181938 10 O pz + 99 0.169529 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.514039D-01 + MO Center= 4.2D-01, -8.1D-01, -1.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.224156 1 C py 12 0.217372 2 C px + 122 0.186719 16 H s 13 0.179471 2 C py + 120 -0.166956 15 H s 3 0.162772 1 C px + 49 -0.161180 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.159662D-01 + MO Center= 5.3D-01, 2.6D+00, 3.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.344235 5 C pz 130 0.260674 20 H s + 131 0.213339 20 H s 40 0.205973 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.079625D-01 + MO Center= 5.7D-01, 1.6D-01, 2.3D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.282794 9 O pz 104 -0.205527 12 C pz + 113 0.193977 13 O pz 22 0.186537 3 C py + 81 0.157836 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.030483D-01 + MO Center= -1.3D+00, 2.0D-01, -1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.285155 8 O px 84 0.282000 10 O px + 85 0.190393 10 O py 53 -0.185441 6 C py + 87 0.181383 10 O s 97 0.179937 11 C px + 70 0.173317 8 O px 51 -0.162826 6 C s + 93 -0.158789 11 C px 94 -0.153078 11 C py + + Vector 38 Occ=2.000000D+00 E=-3.948513D-01 + MO Center= 7.0D-01, 6.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.246716 5 C px 111 0.247862 13 O px + 21 -0.209128 3 C px 3 0.181660 1 C px + 30 0.181639 4 C px 75 0.164508 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835405D-01 + MO Center= 6.3D-01, -1.2D+00, -2.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215741 4 C py 4 0.189657 1 C py + 23 0.179406 3 C pz 14 0.175005 2 C pz + 22 -0.174855 3 C py 50 0.154112 6 C pz + 124 0.153209 17 H s 13 -0.151640 2 C py + + Vector 40 Occ=2.000000D+00 E=-3.709293D-01 + MO Center= 3.2D-01, -4.8D-02, 2.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.274592 9 O px 21 0.190811 3 C px + 57 -0.189961 7 C px 30 -0.187530 4 C px + 3 -0.185079 1 C px 102 0.183880 12 C px + 79 0.175618 9 O px 93 -0.150203 11 C px + + Vector 41 Occ=2.000000D+00 E=-3.643208D-01 + MO Center= 6.5D-01, -4.9D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276288 13 O pz 117 0.189404 13 O pz + 32 -0.187331 4 C pz 5 -0.185423 1 C pz + 112 -0.175272 13 O py 77 0.154307 9 O pz + 49 -0.151816 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.229155D-01 + MO Center= -2.1D+00, -5.2D-02, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.461736 10 O pz 68 -0.385642 8 O pz + 90 0.359357 10 O pz 72 -0.272921 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.108502D-01 + MO Center= 5.9D-01, 1.0D+00, 6.9D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497701 13 O px 115 0.368942 13 O px + 75 -0.360380 9 O px 79 -0.261297 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.873615D-01 + MO Center= -1.8D+00, -2.9D-01, 3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430913 8 O py 66 -0.297518 8 O px + 71 0.285899 8 O py 76 -0.262021 9 O py + 51 0.247367 6 C s 85 0.206103 10 O py + 98 0.198415 11 C py 89 0.196897 10 O py + 70 -0.184496 8 O px 52 -0.182765 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.843950D-01 + MO Center= -3.6D-03, 9.9D-01, 7.8D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.495474 9 O py 80 0.320878 9 O py + 67 0.221323 8 O py 42 -0.207203 5 C s + 114 0.192213 13 O s 66 -0.159420 8 O px + 107 0.155835 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.743755D-01 + MO Center= 3.5D-01, -1.5D+00, -4.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317612 6 C pz 32 -0.288852 4 C pz + 14 -0.240050 2 C pz 5 0.232516 1 C pz + 54 0.232812 6 C pz 68 -0.222047 8 O pz + 36 -0.205116 4 C pz 18 -0.167318 2 C pz + 72 -0.162452 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.637046D-01 + MO Center= 7.5D-01, -9.6D-01, -3.1D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.292787 3 C pz 59 0.294074 7 C pz + 113 -0.234279 13 O pz 14 0.223772 2 C pz + 27 -0.211309 3 C pz 5 -0.204286 1 C pz + 117 -0.190991 13 O pz 63 0.174544 7 C pz + 18 0.170835 2 C pz 76 -0.156965 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.412990D-02 + MO Center= -4.8D-01, -1.1D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329750 11 C pz 36 0.316137 4 C pz + 54 0.277388 6 C pz 32 0.272616 4 C pz + 68 -0.272812 8 O pz 72 -0.261720 8 O pz + 9 -0.252648 1 C pz 99 0.247784 11 C pz + 59 -0.229968 7 C pz 63 -0.227737 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.911061D-02 + MO Center= 8.0D-01, -1.2D+00, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.397433 2 C pz 9 0.392624 1 C pz + 27 -0.373361 3 C pz 63 -0.343590 7 C pz + 59 -0.322130 7 C pz 14 0.304480 2 C pz + 5 0.299004 1 C pz 23 -0.280948 3 C pz + 102 0.168830 12 C px 105 0.166527 12 C s + + Vector 50 Occ=0.000000D+00 E=-9.575616D-03 + MO Center= 6.4D-01, 1.7D+00, 4.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.541336 12 C px 106 0.458920 12 C px + 79 -0.384839 9 O px 75 -0.381604 9 O px + 129 0.316378 19 H s 133 -0.312899 21 H s + 111 -0.217242 13 O px 61 -0.215418 7 C px + 15 0.212832 2 C s 51 -0.197415 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.812886D-02 + MO Center= -3.0D-01, -1.2D+00, -3.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449017 4 C pz 95 -0.435180 11 C pz + 99 -0.419587 11 C pz 27 -0.328954 3 C pz + 54 0.322089 6 C pz 18 -0.304951 2 C pz + 32 0.289634 4 C pz 72 0.268165 8 O pz + 50 0.260216 6 C pz 68 0.247598 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.819907D-02 + MO Center= -2.6D+00, 9.4D-01, -2.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322723 14 H s 87 -0.819066 10 O s + 96 0.506584 11 C s 88 0.445461 10 O px + 52 0.432354 6 C px 60 -0.388417 7 C s + 129 0.310893 19 H s 42 -0.299900 5 C s + 51 -0.279712 6 C s 84 0.281051 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.211155D-02 + MO Center= 1.3D+00, -1.1D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.918126 18 H s 123 0.814456 16 H s + 33 -0.758662 4 C s 125 0.691176 17 H s + 24 -0.636686 3 C s 42 0.550131 5 C s + 121 0.493006 15 H s 114 0.485042 13 O s + 15 -0.482114 2 C s 6 -0.444958 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.078942D-01 + MO Center= 7.4D-01, 2.7D+00, -3.4D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.094405 5 C s 133 -1.117004 21 H s + 131 -0.928477 20 H s 129 -0.817112 19 H s + 105 -0.731306 12 C s 114 0.471547 13 O s + 123 -0.459457 16 H s 125 -0.408742 17 H s + 127 -0.339641 18 H s 119 0.308828 14 H s + + Vector 55 Occ=0.000000D+00 E= 1.257438D-01 + MO Center= 8.0D-01, 1.7D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.028799 17 H s 133 -0.801912 21 H s + 129 -0.763959 19 H s 24 -0.712803 3 C s + 45 -0.684940 5 C pz 42 0.556801 5 C s + 114 -0.558470 13 O s 127 0.535310 18 H s + 26 0.495702 3 C py 131 0.490071 20 H s + + Vector 56 Occ=0.000000D+00 E= 1.385494D-01 + MO Center= 1.0D+00, -1.3D+00, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259581 16 H s 24 1.004646 3 C s + 121 -0.968329 15 H s 15 -0.885120 2 C s + 125 -0.841362 17 H s 33 -0.650485 4 C s + 6 0.605543 1 C s 127 0.605860 18 H s + 7 -0.584680 1 C px 129 -0.561529 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.498612D-01 + MO Center= 4.4D-01, -5.0D-01, 7.0D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.775390 12 C s 131 -0.746325 20 H s + 44 0.519156 5 C py 54 0.509278 6 C pz + 33 0.488069 4 C s 9 -0.467836 1 C pz + 127 -0.469617 18 H s 27 0.409309 3 C pz + 36 -0.380650 4 C pz 121 0.357334 15 H s + + Vector 58 Occ=0.000000D+00 E= 1.582821D-01 + MO Center= 6.7D-01, 1.2D+00, 1.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.373737 20 H s 127 -0.778975 18 H s + 6 -0.773857 1 C s 45 -0.706413 5 C pz + 121 0.709059 15 H s 96 0.639859 11 C s + 44 -0.623167 5 C py 133 -0.601999 21 H s + 15 -0.539891 2 C s 33 0.535958 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.657897D-01 + MO Center= 1.5D+00, 4.5D-01, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.301816 18 H s 129 1.093603 19 H s + 123 -0.940338 16 H s 43 0.910393 5 C px + 16 0.885411 2 C px 33 -0.858092 4 C s + 34 -0.859525 4 C px 133 -0.842601 21 H s + 6 0.714606 1 C s 125 -0.677675 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.724004D-01 + MO Center= 1.1D+00, 1.7D+00, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 1.113390 21 H s 129 -1.089714 19 H s + 123 -1.010616 16 H s 43 -0.981739 5 C px + 127 0.763620 18 H s 16 0.676101 2 C px + 34 -0.589777 4 C px 105 -0.569984 12 C s + 15 0.559646 2 C s 62 -0.528494 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.833913D-01 + MO Center= 2.0D-02, -1.8D+00, 2.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.496271 15 H s 125 -1.228905 17 H s + 60 1.003914 7 C s 15 -0.968809 2 C s + 24 0.913496 3 C s 105 0.877572 12 C s + 8 0.857373 1 C py 26 -0.858506 3 C py + 7 0.712169 1 C px 35 0.677424 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.121752D-01 + MO Center= -8.9D-01, -1.9D-02, -4.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.954691 11 C s 105 1.189341 12 C s + 6 1.169820 1 C s 52 0.826181 6 C px + 121 -0.755975 15 H s 33 -0.750427 4 C s + 51 -0.619543 6 C s 15 0.568016 2 C s + 89 0.553630 10 O py 87 -0.525686 10 O s + + Vector 63 Occ=0.000000D+00 E= 2.252223D-01 + MO Center= -2.2D-03, 1.2D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.899502 12 C s 42 -1.145159 5 C s + 96 -1.125407 11 C s 44 0.936130 5 C py + 24 -0.825188 3 C s 60 -0.700128 7 C s + 45 -0.655151 5 C pz 15 0.619810 2 C s + 107 0.612149 12 C py 51 0.584888 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.395160D-01 + MO Center= 1.5D-01, -4.4D-01, -9.6D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.105253 7 C s 33 -1.040031 4 C s + 16 0.982642 2 C px 51 -0.951994 6 C s + 26 0.893449 3 C py 42 -0.803443 5 C s + 125 0.790137 17 H s 107 0.702322 12 C py + 17 -0.692689 2 C py 62 -0.670526 7 C py + + Vector 65 Occ=0.000000D+00 E= 2.665887D-01 + MO Center= 4.0D-01, 1.4D+00, 6.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.614614 12 C py 42 -1.466747 5 C s + 44 1.059260 5 C py 78 0.746806 9 O s + 53 0.656674 6 C py 6 0.594638 1 C s + 108 -0.578305 12 C pz 123 0.574840 16 H s + 45 -0.571308 5 C pz 8 0.532380 1 C py + + Vector 66 Occ=0.000000D+00 E= 2.794762D-01 + MO Center= -5.2D-02, -1.4D+00, 4.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.059317 4 C s 6 -1.547195 1 C s + 25 -1.429708 3 C px 96 1.114504 11 C s + 17 1.046821 2 C py 34 -1.040059 4 C px + 69 -0.927157 8 O s 51 0.922067 6 C s + 97 -0.895085 11 C px 53 -0.639606 6 C py + + Vector 67 Occ=0.000000D+00 E= 3.111284D-01 + MO Center= 8.0D-01, -9.3D-01, 2.1D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.565962 3 C s 7 -1.418812 1 C px + 108 1.189666 12 C pz 35 1.179918 4 C py + 26 1.092783 3 C py 53 1.089077 6 C py + 78 -1.079876 9 O s 8 1.011722 1 C py + 15 -0.996564 2 C s 34 0.966993 4 C px + + Vector 68 Occ=0.000000D+00 E= 3.183428D-01 + MO Center= 4.4D-01, -1.1D+00, -9.3D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.384707 2 C s 35 -1.377043 4 C py + 6 1.310844 1 C s 97 -1.304560 11 C px + 8 1.285448 1 C py 51 -1.139221 6 C s + 53 1.135118 6 C py 16 -1.053242 2 C px + 52 -1.053522 6 C px 61 -1.003441 7 C px + + Vector 69 Occ=0.000000D+00 E= 3.378854D-01 + MO Center= 4.8D-01, 8.0D-01, 2.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.128628 12 C pz 60 1.875188 7 C s + 78 -1.498382 9 O s 53 -1.360178 6 C py + 8 -1.302969 1 C py 51 1.168899 6 C s + 24 -0.967245 3 C s 116 0.903409 13 O py + 6 -0.897331 1 C s 17 -0.651273 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.566656D-01 + MO Center= -2.9D-01, -7.5D-01, -1.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.930163 6 C s 97 -1.788415 11 C px + 33 -1.734209 4 C s 17 -1.489721 2 C py + 52 -1.471879 6 C px 96 -1.391871 11 C s + 61 1.132246 7 C px 60 0.915803 7 C s + 98 0.761429 11 C py 16 0.748611 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.886332D-01 + MO Center= 7.4D-02, -1.1D+00, -4.3D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.310692 1 C s 60 -2.234153 7 C s + 51 2.056217 6 C s 25 1.998309 3 C px + 98 -1.386402 11 C py 69 -1.328414 8 O s + 53 1.212624 6 C py 35 1.196495 4 C py + 61 1.202382 7 C px 52 1.119360 6 C px + + Vector 72 Occ=0.000000D+00 E= 4.928945D-01 + MO Center= 2.1D-01, -1.2D+00, -3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.279606 1 C s 15 -2.121604 2 C s + 53 2.095625 6 C py 24 -1.840792 3 C s + 33 1.839716 4 C s 8 1.602019 1 C py + 16 1.532499 2 C px 34 -1.502922 4 C px + 62 -1.463786 7 C py 26 -1.363209 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.947470D-01 + MO Center= -1.8D-01, 1.3D-01, 2.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.028384 6 C py 61 1.969334 7 C px + 8 1.557795 1 C py 6 1.384716 1 C s + 34 -1.305780 4 C px 16 1.295775 2 C px + 15 -1.252407 2 C s 24 -1.148973 3 C s + 25 -1.069076 3 C px 98 -0.998364 11 C py + + Vector 74 Occ=0.000000D+00 E= 5.064889D-01 + MO Center= 6.8D-01, -6.2D-02, 6.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.166941 1 C s 15 -1.969978 2 C s + 33 1.800775 4 C s 24 -1.745470 3 C s + 53 1.444576 6 C py 26 -1.384701 3 C py + 34 -1.354907 4 C px 16 1.201597 2 C px + 60 1.159568 7 C s 62 -1.153411 7 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=261095424 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 498 5 0 2485 2485 + data(b): 2.61e+08 2.62e+06 0.00e+00 1.30e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04047889 y = -0.03842037 z = 0.05066618 + + moments of inertia (a.u.) + ------------------ + 2478.083695258067 -13.844198384332 10.075236119006 + -13.844198384332 1655.599491803989 -26.559547977730 + 10.075236119006 -26.559547977730 3722.700756849565 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.637697 0.213387 0.213387 0.210923 + 1 0 1 0 0.246502 0.501884 0.501884 -0.757267 + 1 0 0 1 -0.761111 -2.040048 -2.040048 3.318986 + + 2 2 0 0 -51.722075 -415.708444 -415.708444 779.694812 + 2 1 1 0 -6.716456 -1.054561 -1.054561 -4.607334 + 2 1 0 1 -0.298688 4.175688 4.175688 -8.650065 + 2 0 2 0 -44.867175 -659.416891 -659.416891 1273.966608 + 2 0 1 1 -2.857630 -1.934503 -1.934503 1.011376 + 2 0 0 2 -60.427866 -84.124683 -84.124683 107.821500 + + + Parallel integral file used 498 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.647034 -4.392172 0.420402 -0.003339 0.005468 -0.000397 + 2 C 3.646898 -1.573440 -0.738188 -0.000639 -0.000755 -0.000644 + 3 C 1.716569 -5.560202 0.391660 0.002185 0.000277 -0.000638 + 4 C 3.869905 -4.146365 -0.195226 -0.000674 0.000262 0.000806 + 5 C 1.000138 6.628620 -0.463125 -0.000020 0.000664 -0.004036 + 6 C -0.911778 -1.804857 -0.125271 0.006201 -0.004029 0.000006 + 7 C 1.279353 -0.406455 -0.680201 -0.003650 -0.002545 0.001938 + 8 O -5.407467 -2.100629 0.517740 -0.005078 -0.004984 0.002523 + 9 O 1.350470 3.459727 2.871389 0.000196 0.001714 0.001266 + 10 O -3.806015 1.703179 -0.722036 0.004360 0.000093 -0.001471 + 11 C -3.533285 -0.803186 -0.066006 0.001992 0.005730 -0.002907 + 12 C 1.197298 4.011256 0.624699 0.002024 -0.004047 -0.000612 + 13 O 1.200237 2.200868 -1.314953 -0.001898 0.004082 -0.001797 + 14 H -5.616858 2.137898 -0.609819 -0.003966 0.000473 0.000324 + 15 H -2.320028 -5.487807 0.868677 0.000848 -0.002870 0.000697 + 16 H 5.304094 -0.461264 -1.199866 0.001379 -0.001188 -0.000210 + 17 H 1.874396 -7.558671 0.822856 0.000172 -0.000594 0.000117 + 18 H 5.714916 -5.041846 -0.227210 0.000154 -0.000636 0.000210 + 19 H -0.738651 6.800133 -1.565607 -0.001272 0.000965 0.002465 + 20 H 0.960454 8.003029 1.075866 -0.000411 0.001415 -0.000159 + 21 H 2.626418 7.026893 -1.675506 0.001436 0.000508 0.002519 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.27 | + ---------------------------------------- + | WALL | 0.07 | 17.27 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -648.49438216 -7.8D-03 0.00742 0.00134 0.09872 0.22765 260.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39524 0.00135 + 2 Stretch 1 6 1.40626 -0.00120 + 3 Stretch 1 15 1.08453 0.00099 + 4 Stretch 2 4 1.39651 -0.00057 + 5 Stretch 2 7 1.39712 0.00213 + 6 Stretch 2 16 1.08402 0.00052 + 7 Stretch 3 4 1.39809 -0.00202 + 8 Stretch 3 17 1.08510 0.00062 + 9 Stretch 4 18 1.08539 0.00041 + 10 Stretch 5 12 1.50354 0.00298 + 11 Stretch 5 19 1.09327 -0.00017 + 12 Stretch 5 20 1.09209 0.00083 + 13 Stretch 5 21 1.09391 -0.00025 + 14 Stretch 6 7 1.40651 -0.00090 + 15 Stretch 6 11 1.48539 0.00295 + 16 Stretch 7 13 1.42065 0.00523 + 17 Stretch 8 11 1.24516 0.00742 + 18 Stretch 9 12 1.22688 0.00083 + 19 Stretch 10 11 1.37857 0.00079 + 20 Stretch 10 14 0.98727 0.00398 + 21 Stretch 12 13 1.40404 0.00189 + 22 Bend 1 3 4 119.73549 0.00031 + 23 Bend 1 3 17 119.89819 -0.00009 + 24 Bend 1 6 7 118.22820 0.00050 + 25 Bend 1 6 11 115.85765 -0.00041 + 26 Bend 2 4 3 119.90486 0.00006 + 27 Bend 2 4 18 119.89792 0.00027 + 28 Bend 2 7 6 120.74947 -0.00115 + 29 Bend 2 7 13 116.77677 -0.00017 + 30 Bend 3 1 6 121.22372 0.00010 + 31 Bend 3 1 15 119.82418 -0.00162 + 32 Bend 3 4 18 120.19714 -0.00032 + 33 Bend 4 2 7 120.14556 0.00018 + 34 Bend 4 2 16 120.48606 -0.00103 + 35 Bend 4 3 17 120.36631 -0.00022 + 36 Bend 5 12 9 126.49383 -0.00198 + 37 Bend 5 12 13 110.41033 0.00155 + 38 Bend 6 1 15 118.95208 0.00152 + 39 Bend 6 7 13 122.41473 0.00132 + 40 Bend 6 11 8 123.52802 -0.00096 + 41 Bend 6 11 10 115.83485 0.00030 + 42 Bend 7 2 16 119.36786 0.00085 + 43 Bend 7 6 11 125.91373 -0.00009 + 44 Bend 7 13 12 119.33148 -0.00137 + 45 Bend 8 11 10 120.63602 0.00066 + 46 Bend 9 12 13 123.09484 0.00042 + 47 Bend 11 10 14 108.09801 -0.00046 + 48 Bend 12 5 19 109.82742 0.00024 + 49 Bend 12 5 20 109.22726 0.00049 + 50 Bend 12 5 21 110.33055 -0.00032 + 51 Bend 19 5 20 109.05491 -0.00094 + 52 Bend 19 5 21 109.46027 0.00117 + 53 Bend 20 5 21 108.91569 -0.00066 + 54 Torsion 1 3 4 2 0.28083 0.00005 + 55 Torsion 1 3 4 18 -179.81643 0.00003 + 56 Torsion 1 6 7 2 1.31588 0.00040 + 57 Torsion 1 6 7 13 178.43076 0.00064 + 58 Torsion 1 6 11 8 2.68345 0.00039 + 59 Torsion 1 6 11 10 -176.93375 0.00060 + 60 Torsion 2 4 3 17 -179.76438 -0.00001 + 61 Torsion 2 7 6 11 -178.43790 0.00056 + 62 Torsion 2 7 13 12 -97.23019 0.00128 + 63 Torsion 3 1 6 7 -0.61948 -0.00022 + 64 Torsion 3 1 6 11 179.15892 -0.00037 + 65 Torsion 3 4 2 7 0.41164 0.00015 + 66 Torsion 3 4 2 16 -179.85333 -0.00012 + 67 Torsion 4 2 7 6 -1.22830 -0.00038 + 68 Torsion 4 2 7 13 -178.50029 -0.00065 + 69 Torsion 4 3 1 6 -0.16968 -0.00003 + 70 Torsion 4 3 1 15 179.77979 -0.00014 + 71 Torsion 5 12 13 7 -177.67913 -0.00012 + 72 Torsion 6 1 3 17 179.87532 0.00003 + 73 Torsion 6 7 2 16 179.03371 -0.00011 + 74 Torsion 6 7 13 12 85.54704 0.00107 + 75 Torsion 6 11 10 14 -179.98832 -0.00013 + 76 Torsion 7 2 4 18 -179.49139 0.00017 + 77 Torsion 7 6 1 15 179.43062 -0.00011 + 78 Torsion 7 6 11 8 -177.55763 0.00023 + 79 Torsion 7 6 11 10 2.82517 0.00044 + 80 Torsion 7 13 12 9 2.66305 -0.00004 + 81 Torsion 8 11 10 14 0.38255 0.00008 + 82 Torsion 9 12 5 19 -121.10941 0.00062 + 83 Torsion 9 12 5 20 -1.55148 -0.00009 + 84 Torsion 9 12 5 21 118.14213 -0.00078 + 85 Torsion 11 6 1 15 -0.79098 -0.00026 + 86 Torsion 11 6 7 13 -1.32301 0.00080 + 87 Torsion 13 7 2 16 1.76171 -0.00038 + 88 Torsion 13 12 5 19 59.24718 0.00070 + 89 Torsion 13 12 5 20 178.80510 -0.00001 + 90 Torsion 13 12 5 21 -61.50129 -0.00071 + 91 Torsion 15 1 3 17 -0.17522 -0.00008 + 92 Torsion 16 2 4 18 0.24364 -0.00010 + 93 Torsion 17 3 4 18 0.13836 -0.00003 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 257.5 + Time prior to 1st pass: 257.5 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12911 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.933D+06 #integrals = 2.183D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66327 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4929010531 -1.42D+03 9.40D-04 7.77D-03 276.0 + d= 0,ls=0.0,diis 2 -648.4949775738 -2.08D-03 1.66D-04 1.27D-04 282.4 + d= 0,ls=0.0,diis 3 -648.4949945706 -1.70D-05 8.02D-05 1.02D-04 288.9 + d= 0,ls=0.0,diis 4 -648.4950049406 -1.04D-05 3.07D-05 1.76D-05 295.4 + d= 0,ls=0.0,diis 5 -648.4950065745 -1.63D-06 1.17D-05 3.79D-06 301.9 + d= 0,ls=0.0,diis 6 -648.4950069255 -3.51D-07 4.27D-06 4.12D-07 308.4 + + + Total DFT energy = -648.495006925485 + One electron energy = -2422.280483619052 + Coulomb energy = 1084.433904540204 + Exchange-Corr. energy = -86.119154004156 + Nuclear repulsion energy = 775.470726157519 + + Numeric. integr. density = 94.000009684072 + + Total iterative time = 50.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019899D+01 + MO Center= 5.1D-01, 3.5D+00, -2.6D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122509D+00 + MO Center= -1.6D+00, 4.0D-01, -6.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321709 10 O s 83 0.301759 10 O s + 92 0.213366 11 C s 65 0.204012 8 O s + 69 0.188616 8 O s 114 0.189243 13 O s + 110 0.157222 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114197D+00 + MO Center= 3.7D-03, 1.1D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322497 13 O s 110 0.289072 13 O s + 74 0.217955 9 O s 78 0.212009 9 O s + 101 0.207922 12 C s 87 -0.170087 10 O s + 83 -0.155063 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.038883D+00 + MO Center= 6.0D-01, 1.5D+00, 5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -0.348952 9 O s 114 0.350062 13 O s + 78 -0.344826 9 O s 110 0.278459 13 O s + 104 -0.218562 12 C pz 73 0.157931 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029736D+00 + MO Center= -2.3D+00, -2.4D-01, 1.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.373586 8 O s 87 -0.351626 10 O s + 65 0.347799 8 O s 83 -0.297659 10 O s + 94 -0.184772 11 C py 64 -0.159346 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.828534D-01 + MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201948 6 C s 2 0.179469 1 C s + 56 0.173604 7 C s 11 0.169625 2 C s + 20 0.166375 3 C s 29 0.167133 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.923176D-01 + MO Center= 5.7D-01, -8.4D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.229052 4 C s 47 -0.225620 6 C s + 20 0.164508 3 C s 33 0.163777 4 C s + 51 -0.150406 6 C s + + Vector 20 Occ=2.000000D+00 E=-7.855474D-01 + MO Center= 5.4D-01, 1.2D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197871 1 C s 11 -0.191405 2 C s + 38 0.182451 5 C s 42 0.163338 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.514588D-01 + MO Center= 6.5D-01, 8.4D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.264648 5 C s 42 0.242882 5 C s + 20 -0.183446 3 C s 11 0.152498 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.826576D-01 + MO Center= -2.7D-01, -5.9D-01, -1.4D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.211175 11 C s 29 0.192471 4 C s + 96 0.175233 11 C s 84 0.172723 10 O px + 85 -0.161185 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.485561D-01 + MO Center= 5.5D-01, -1.7D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259563 13 O py 20 -0.172591 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.129332D-01 + MO Center= 2.6D-02, -7.1D-01, -1.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.212394 7 C px 85 -0.187787 10 O py + 48 -0.160344 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.913814D-01 + MO Center= 1.4D-01, -2.8D-01, -1.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.197877 13 O py 58 -0.187333 7 C py + 85 -0.176792 10 O py 94 0.166488 11 C py + 48 0.154417 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.331820D-01 + MO Center= 9.1D-02, -1.1D+00, -1.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.195361 11 C py 22 0.189793 3 C py + 13 -0.184936 2 C py 85 -0.181426 10 O py + 124 -0.159478 17 H s 48 0.155713 6 C px + 6 0.152124 1 C s 93 -0.150614 11 C px + + Vector 27 Occ=2.000000D+00 E=-5.089052D-01 + MO Center= 3.3D-01, -7.6D-01, -1.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203295 8 O s 30 0.197778 4 C px + 57 -0.197901 7 C px 4 -0.165420 1 C py + 12 0.162556 2 C px 111 -0.161324 13 O px + 49 0.151116 6 C py + + Vector 28 Occ=2.000000D+00 E=-4.981947D-01 + MO Center= 5.3D-01, 2.1D+00, 1.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288055 12 C py 41 0.209018 5 C pz + 76 0.209965 9 O py 40 -0.199584 5 C py + 105 0.168603 12 C s 101 0.162719 12 C s + 78 -0.161459 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.858784D-01 + MO Center= 5.4D-01, -3.1D-01, -6.0D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.199085 4 C px 126 0.162354 18 H s + 31 -0.159397 4 C py 113 0.155029 13 O pz + 85 -0.153504 10 O py 97 -0.150056 11 C px + + Vector 30 Occ=2.000000D+00 E=-4.730976D-01 + MO Center= 4.8D-01, 7.9D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.289393 9 O s 77 0.248365 9 O pz + 113 -0.216217 13 O pz 51 0.154722 6 C s + 104 -0.154266 12 C pz 74 0.150285 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.706559D-01 + MO Center= -1.3D+00, -7.0D-01, 8.6D-03, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.281876 8 O s 84 0.259573 10 O px + 67 -0.218422 8 O py 87 0.219180 10 O s + 66 -0.198005 8 O px 65 0.165919 8 O s + 57 0.157931 7 C px 92 -0.158526 11 C s + 88 0.152213 10 O px 93 0.152127 11 C px + + Vector 32 Occ=2.000000D+00 E=-4.608711D-01 + MO Center= 2.1D-01, 1.2D+00, 2.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.260127 5 C px 102 0.224303 12 C px + 75 0.161424 9 O px 69 0.152007 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.538100D-01 + MO Center= -1.4D+00, -1.5D-01, 2.3D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.305848 11 C pz 86 0.282551 10 O pz + 68 0.257141 8 O pz 90 0.178963 10 O pz + 99 0.169760 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.513307D-01 + MO Center= 4.9D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230215 1 C py 12 0.214407 2 C px + 13 0.189990 2 C py 122 0.187710 16 H s + 49 -0.167071 6 C py 120 -0.165305 15 H s + 3 0.160671 1 C px + + Vector 35 Occ=2.000000D+00 E=-4.169947D-01 + MO Center= 5.0D-01, 2.7D+00, 4.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.343455 5 C pz 130 0.260531 20 H s + 131 0.212635 20 H s 40 0.205966 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.084619D-01 + MO Center= 5.5D-01, -2.1D-03, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.273390 9 O pz 104 -0.201993 12 C pz + 22 0.192213 3 C py 113 0.190755 13 O pz + 81 0.152230 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.031123D-01 + MO Center= -1.2D+00, 2.7D-01, -1.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284976 10 O px 66 0.283113 8 O px + 85 0.187339 10 O py 53 -0.183707 6 C py + 87 0.183993 10 O s 97 0.182411 11 C px + 70 0.171297 8 O px 51 -0.164553 6 C s + 93 -0.156225 11 C px 52 0.153431 6 C px + + Vector 38 Occ=2.000000D+00 E=-3.943867D-01 + MO Center= 7.1D-01, 5.5D-01, -1.4D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.243307 5 C px 111 -0.242996 13 O px + 21 0.215299 3 C px 30 -0.190861 4 C px + 3 -0.185595 1 C px 75 -0.153255 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.832385D-01 + MO Center= 6.2D-01, -1.3D+00, -2.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213097 4 C py 4 0.192194 1 C py + 22 -0.177900 3 C py 23 0.175655 3 C pz + 14 0.171913 2 C pz 124 0.153638 17 H s + 13 -0.152823 2 C py 50 0.151506 6 C pz + + Vector 40 Occ=2.000000D+00 E=-3.707178D-01 + MO Center= 3.1D-01, 1.4D-01, 2.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.286502 9 O px 102 0.192038 12 C px + 57 -0.186911 7 C px 79 0.182646 9 O px + 30 -0.179063 4 C px 21 0.177726 3 C px + 3 -0.175020 1 C px 39 -0.152313 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637061D-01 + MO Center= 6.4D-01, -5.1D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277202 13 O pz 117 0.190117 13 O pz + 5 -0.185510 1 C pz 32 -0.186060 4 C pz + 112 -0.176039 13 O py 49 -0.152972 6 C py + 77 0.153298 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.232759D-01 + MO Center= -2.0D+00, 5.6D-04, -8.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.465239 10 O pz 68 -0.384630 8 O pz + 90 0.362385 10 O pz 72 -0.272169 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.102378D-01 + MO Center= 5.7D-01, 1.0D+00, 8.7D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.493956 13 O px 115 0.367135 13 O px + 75 -0.359150 9 O px 79 -0.259766 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.877418D-01 + MO Center= -1.8D+00, -2.2D-01, 3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430743 8 O py 66 -0.285651 8 O px + 71 0.285253 8 O py 76 -0.272881 9 O py + 51 0.245130 6 C s 85 0.207584 10 O py + 89 0.198267 10 O py 98 0.198521 11 C py + 52 -0.177591 6 C px 70 -0.176530 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.848928D-01 + MO Center= -8.4D-02, 9.2D-01, 7.7D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.486303 9 O py 80 0.314513 9 O py + 67 0.234830 8 O py 42 -0.203854 5 C s + 114 0.191013 13 O s 66 -0.161423 8 O px + 71 0.158192 8 O py 107 0.154957 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.741790D-01 + MO Center= 3.8D-01, -1.5D+00, -4.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.315823 6 C pz 32 -0.288345 4 C pz + 14 -0.248374 2 C pz 5 0.239615 1 C pz + 54 0.231493 6 C pz 68 -0.218417 8 O pz + 36 -0.204653 4 C pz 18 -0.173724 2 C pz + 72 -0.159940 8 O pz 9 0.155603 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.628620D-01 + MO Center= 7.4D-01, -9.2D-01, -1.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293781 3 C pz 59 -0.291823 7 C pz + 113 0.241705 13 O pz 14 -0.215396 2 C pz + 27 0.212045 3 C pz 117 0.197740 13 O pz + 5 0.193842 1 C pz 63 -0.174192 7 C pz + 18 -0.164479 2 C pz 76 0.165198 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.401404D-02 + MO Center= -4.4D-01, -1.1D+00, -3.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327930 11 C pz 36 0.320709 4 C pz + 54 0.280939 6 C pz 32 0.276635 4 C pz + 68 -0.272752 8 O pz 72 -0.262424 8 O pz + 9 -0.253720 1 C pz 99 0.245973 11 C pz + 59 -0.229822 7 C pz 63 -0.227474 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.856009D-02 + MO Center= 8.0D-01, -1.1D+00, -8.4D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.394881 2 C pz 9 0.391009 1 C pz + 27 -0.370829 3 C pz 63 -0.340046 7 C pz + 59 -0.318352 7 C pz 14 0.301063 2 C pz + 5 0.297152 1 C pz 23 -0.278286 3 C pz + 102 0.191371 12 C px 106 0.178618 12 C px + + Vector 50 Occ=0.000000D+00 E=-8.719338D-03 + MO Center= 6.2D-01, 1.6D+00, 4.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.533551 12 C px 106 0.450506 12 C px + 79 -0.378705 9 O px 75 -0.375378 9 O px + 129 0.322504 19 H s 133 -0.315411 21 H s + 15 0.217988 2 C s 61 -0.217344 7 C px + 111 -0.214115 13 O px 51 -0.199608 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.900925D-02 + MO Center= -2.9D-01, -1.2D+00, -3.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.450966 4 C pz 95 -0.440490 11 C pz + 99 -0.425044 11 C pz 27 -0.331415 3 C pz + 54 0.316959 6 C pz 18 -0.308004 2 C pz + 32 0.290320 4 C pz 72 0.273669 8 O pz + 50 0.256806 6 C pz 68 0.251510 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.003883D-02 + MO Center= -2.6D+00, 9.7D-01, -2.5D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.321899 14 H s 87 -0.826240 10 O s + 96 0.518727 11 C s 88 0.440612 10 O px + 52 0.437159 6 C px 60 -0.392198 7 C s + 129 0.333695 19 H s 42 -0.328508 5 C s + 51 -0.276627 6 C s 84 0.274641 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.384253D-02 + MO Center= 1.3D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.949776 18 H s 123 0.834864 16 H s + 33 -0.785442 4 C s 125 0.716782 17 H s + 24 -0.648089 3 C s 42 0.532880 5 C s + 15 -0.497058 2 C s 121 0.489188 15 H s + 114 0.461691 13 O s 6 -0.440478 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.090805D-01 + MO Center= 6.9D-01, 2.9D+00, -3.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.127691 5 C s 133 -1.158982 21 H s + 131 -0.936012 20 H s 129 -0.835139 19 H s + 105 -0.700357 12 C s 114 0.452901 13 O s + 123 -0.448482 16 H s 125 -0.355981 17 H s + 119 0.330629 14 H s 16 0.290809 2 C px + + Vector 55 Occ=0.000000D+00 E= 1.272817D-01 + MO Center= 8.0D-01, 3.3D-02, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.063356 17 H s 133 -0.750695 21 H s + 24 -0.742332 3 C s 129 -0.705551 19 H s + 45 -0.688789 5 C pz 114 -0.575828 13 O s + 131 0.573146 20 H s 26 0.512748 3 C py + 127 0.502860 18 H s 42 0.428844 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.396865D-01 + MO Center= 9.8D-01, -1.1D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.243204 16 H s 24 0.984689 3 C s + 121 -0.946102 15 H s 15 -0.890654 2 C s + 125 -0.818687 17 H s 33 -0.634683 4 C s + 127 0.603962 18 H s 6 0.598769 1 C s + 129 -0.596704 19 H s 7 -0.580236 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.502782D-01 + MO Center= 4.4D-01, -5.1D-01, -3.8D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.776233 12 C s 131 -0.737388 20 H s + 44 0.522451 5 C py 54 0.512046 6 C pz + 33 0.483790 4 C s 127 -0.474849 18 H s + 9 -0.466021 1 C pz 27 0.405340 3 C pz + 36 -0.379183 4 C pz 18 0.351414 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594813D-01 + MO Center= 6.5D-01, 1.1D+00, 1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.351318 20 H s 6 -0.782904 1 C s + 127 -0.779467 18 H s 121 0.729067 15 H s + 45 -0.659733 5 C pz 44 -0.655430 5 C py + 96 0.642511 11 C s 133 -0.644333 21 H s + 33 0.538338 4 C s 15 -0.535187 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.657440D-01 + MO Center= 1.6D+00, 1.3D-01, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.367681 18 H s 129 1.048074 19 H s + 123 -0.991978 16 H s 16 0.930715 2 C px + 34 -0.897484 4 C px 33 -0.886856 4 C s + 43 0.851889 5 C px 133 -0.759756 21 H s + 6 0.741386 1 C s 125 -0.727113 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.728140D-01 + MO Center= 9.9D-01, 1.8D+00, -5.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.140247 19 H s 133 -1.121478 21 H s + 43 1.002715 5 C px 123 0.975496 16 H s + 127 -0.721302 18 H s 16 -0.670037 2 C px + 34 0.556834 4 C px 125 0.547660 17 H s + 62 0.539479 7 C py 105 0.522368 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.836050D-01 + MO Center= -3.6D-02, -1.7D+00, 2.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.493660 15 H s 125 -1.158021 17 H s + 15 -1.036890 2 C s 60 0.996409 7 C s + 24 0.925385 3 C s 105 0.920806 12 C s + 8 0.835097 1 C py 26 -0.796531 3 C py + 7 0.698746 1 C px 35 0.669798 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.143375D-01 + MO Center= -9.8D-01, -3.4D-02, -3.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.008976 11 C s 6 1.187345 1 C s + 105 1.125811 12 C s 52 0.835836 6 C px + 33 -0.770005 4 C s 121 -0.716824 15 H s + 51 -0.651521 6 C s 89 0.584053 10 O py + 87 -0.542849 10 O s 25 0.505986 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.277967D-01 + MO Center= 8.8D-02, 1.4D+00, -1.8D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.986288 12 C s 42 -1.257023 5 C s + 44 1.000466 5 C py 96 -0.990038 11 C s + 24 -0.836742 3 C s 45 -0.738905 5 C pz + 107 0.699186 12 C py 15 0.603646 2 C s + 60 -0.587547 7 C s 51 0.516059 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.401079D-01 + MO Center= 1.6D-01, -6.5D-01, -8.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.157131 7 C s 33 -1.084197 4 C s + 51 -1.002087 6 C s 16 0.982031 2 C px + 26 0.941186 3 C py 125 0.822216 17 H s + 17 -0.717746 2 C py 62 -0.675727 7 C py + 42 -0.664937 5 C s 98 -0.661279 11 C py + + Vector 65 Occ=0.000000D+00 E= 2.689833D-01 + MO Center= 4.0D-01, 1.2D+00, 8.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.573331 12 C py 42 -1.434330 5 C s + 44 1.007075 5 C py 78 0.764773 9 O s + 53 0.742956 6 C py 6 0.722856 1 C s + 8 0.607798 1 C py 24 0.604179 3 C s + 108 -0.606687 12 C pz 123 0.604477 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.802543D-01 + MO Center= -1.8D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.003954 4 C s 6 -1.479535 1 C s + 25 -1.397420 3 C px 96 1.159572 11 C s + 17 1.018857 2 C py 34 -1.002932 4 C px + 69 -0.903663 8 O s 97 -0.856572 11 C px + 51 0.847944 6 C s 7 -0.647760 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.108439D-01 + MO Center= 7.2D-01, -5.9D-01, 2.7D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.414617 3 C s 108 1.396828 12 C pz + 7 -1.359006 1 C px 78 -1.230740 9 O s + 35 1.067571 4 C py 53 1.067525 6 C py + 26 1.037411 3 C py 8 1.016535 1 C py + 34 0.914809 4 C px 17 0.903629 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.185554D-01 + MO Center= 5.3D-01, -1.1D+00, -2.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.438257 2 C s 35 -1.455074 4 C py + 6 1.308358 1 C s 97 -1.314175 11 C px + 8 1.170429 1 C py 16 -1.047181 2 C px + 52 -1.044076 6 C px 53 1.043767 6 C py + 51 -1.012451 6 C s 61 -1.004172 7 C px + + Vector 69 Occ=0.000000D+00 E= 3.369229D-01 + MO Center= 4.6D-01, 5.4D-01, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.025352 7 C s 108 2.021445 12 C pz + 53 -1.437866 6 C py 8 -1.402042 1 C py + 78 -1.377058 9 O s 51 1.310342 6 C s + 24 -1.063056 3 C s 6 -0.937821 1 C s + 116 0.923372 13 O py 17 -0.767012 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.586309D-01 + MO Center= -3.1D-01, -7.2D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.923222 6 C s 97 -1.835137 11 C px + 33 -1.675960 4 C s 52 -1.478063 6 C px + 17 -1.445206 2 C py 96 -1.408816 11 C s + 61 1.127060 7 C px 60 0.814055 7 C s + 98 0.763037 11 C py 16 0.721590 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.897051D-01 + MO Center= 7.7D-02, -1.2D+00, -3.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.291235 1 C s 60 -2.218438 7 C s + 51 2.094370 6 C s 25 2.002762 3 C px + 98 -1.373646 11 C py 69 -1.342886 8 O s + 35 1.217969 4 C py 61 1.222593 7 C px + 53 1.190722 6 C py 52 1.136583 6 C px + + Vector 72 Occ=0.000000D+00 E= 4.926052D-01 + MO Center= 2.0D-01, -1.2D+00, -3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.260341 1 C s 15 -2.134262 2 C s + 53 1.995117 6 C py 33 1.834029 4 C s + 24 -1.822364 3 C s 62 -1.505232 7 C py + 8 1.495925 1 C py 16 1.497716 2 C px + 34 -1.443983 4 C px 26 -1.352447 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.965477D-01 + MO Center= -3.8D-03, -5.2D-02, 2.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.374877 6 C py 61 2.126051 7 C px + 6 1.869410 1 C s 8 1.802097 1 C py + 15 -1.746053 2 C s 34 -1.587850 4 C px + 16 1.574187 2 C px 24 -1.518971 3 C s + 33 1.348469 4 C s 26 -1.212788 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.067271D-01 + MO Center= 5.6D-01, 9.8D-02, 9.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.852516 1 C s 15 -1.688529 2 C s + 33 1.593108 4 C s 24 -1.510451 3 C s + 26 -1.184806 3 C py 52 -1.151216 6 C px + 60 1.156514 7 C s 62 -1.085923 7 C py + 34 -1.038439 4 C px 7 0.932687 1 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=262144000 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 500 5 0 2495 2495 + data(b): 2.62e+08 2.62e+06 0.00e+00 1.31e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03751534 y = -0.03291996 z = 0.06499970 + + moments of inertia (a.u.) + ------------------ + 2475.258279137154 5.021935585697 19.164935055983 + 5.021935585697 1638.238195309734 -35.590803233126 + 19.164935055983 -35.590803233126 3708.041858433684 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.650095 0.097183 0.097183 0.455730 + 1 0 1 0 0.244042 0.266855 0.266855 -0.289669 + 1 0 0 1 -0.776162 -2.649202 -2.649202 4.522241 + + 2 2 0 0 -51.769723 -411.865268 -411.865268 771.960814 + 2 1 1 0 -6.656770 3.966965 3.966965 -14.590700 + 2 1 0 1 -0.292233 6.588300 6.588300 -13.468832 + 2 0 2 0 -44.876679 -659.107617 -659.107617 1273.338554 + 2 0 1 1 -2.952661 -4.198453 -4.198453 5.444244 + 2 0 0 2 -60.399848 -83.449144 -83.449144 106.498440 + + + Parallel integral file used 500 records with 0 large values + + Line search: + step= 1.00 grad=-9.8D-04 hess= 3.6D-04 energy= -648.495007 mode=downhill + new step= 1.37 predicted energy= -648.495057 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34016920 -2.32869703 0.19953424 + 2 C 6.0000 1.94714258 -0.83551609 -0.36667133 + 3 C 6.0000 0.90487277 -2.95407980 0.17956877 + 4 C 6.0000 2.05435867 -2.20447342 -0.10706105 + 5 C 6.0000 0.50405606 3.48777950 -0.27141679 + 6 C 6.0000 -0.47189922 -0.95078825 -0.06039062 + 7 C 6.0000 0.69859754 -0.21848209 -0.33587851 + 8 O 8.0000 -2.84812227 -1.07985722 0.26726087 + 9 O 8.0000 0.64963579 1.84483397 1.54146273 + 10 O 8.0000 -1.97346286 0.93196869 -0.31769200 + 11 C 6.0000 -1.84832147 -0.40862563 -0.01602215 + 12 C 6.0000 0.60594940 2.12807680 0.34948273 + 13 O 8.0000 0.65363132 1.15580295 -0.65881571 + 14 H 1.0000 -2.91796897 1.18313225 -0.25527254 + 15 H 1.0000 -1.24080196 -2.88732875 0.41781462 + 16 H 1.0000 2.81897370 -0.23567959 -0.59568448 + 17 H 1.0000 0.97882331 -4.01528927 0.38596949 + 18 H 1.0000 3.02871467 -2.67996914 -0.12794937 + 19 H 1.0000 -0.39036070 3.53814076 -0.89875653 + 20 H 1.0000 0.44639125 4.23506874 0.52016595 + 21 H 1.0000 1.37556766 3.68821150 -0.90256408 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 776.0786837739 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5297235068 -0.1144462818 4.9668082190 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 308.7 + Time prior to 1st pass: 308.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12911 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.937D+06 #integrals = 2.186D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66317 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4947599919 -1.42D+03 3.51D-04 1.09D-03 327.3 + d= 0,ls=0.0,diis 2 -648.4950499601 -2.90D-04 6.21D-05 1.83D-05 333.8 + d= 0,ls=0.0,diis 3 -648.4950524035 -2.44D-06 2.87D-05 1.46D-05 340.3 + d= 0,ls=0.0,diis 4 -648.4950538791 -1.48D-06 1.11D-05 2.12D-06 346.8 + d= 0,ls=0.0,diis 5 -648.4950540601 -1.81D-07 4.43D-06 5.82D-07 353.3 + + + Total DFT energy = -648.495054060057 + One electron energy = -2423.493928681142 + Coulomb energy = 1085.045616768640 + Exchange-Corr. energy = -86.125425921480 + Nuclear repulsion energy = 776.078683773925 + + Numeric. integr. density = 94.000016549471 + + Total iterative time = 44.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019889D+01 + MO Center= 5.0D-01, 3.5D+00, -2.7D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122992D+00 + MO Center= -1.6D+00, 3.9D-01, -5.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320455 10 O s 83 0.300908 10 O s + 92 0.214988 11 C s 65 0.207410 8 O s + 69 0.191670 8 O s 114 0.186961 13 O s + 110 0.155064 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114448D+00 + MO Center= 1.9D-02, 1.1D+00, 1.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324370 13 O s 110 0.290729 13 O s + 74 0.218170 9 O s 78 0.212301 9 O s + 101 0.208549 12 C s 87 -0.165595 10 O s + 83 -0.151216 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.038929D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.348872 9 O s 114 -0.348469 13 O s + 78 0.344848 9 O s 110 -0.277105 13 O s + 104 0.218209 12 C pz 73 -0.157908 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030420D+00 + MO Center= -2.3D+00, -2.1D-01, 1.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.370452 8 O s 87 -0.353949 10 O s + 65 0.344936 8 O s 83 -0.300226 10 O s + 94 -0.184735 11 C py 64 -0.158055 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.827659D-01 + MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201727 6 C s 2 0.179328 1 C s + 56 0.173769 7 C s 11 0.169826 2 C s + 20 0.166163 3 C s 29 0.166913 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.924321D-01 + MO Center= 5.8D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227025 4 C s 47 -0.221693 6 C s + 20 0.166104 3 C s 33 0.162489 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860021D-01 + MO Center= 5.3D-01, 8.8D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.198144 1 C s 11 -0.193105 2 C s + 38 0.180153 5 C s 42 0.161081 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515703D-01 + MO Center= 6.5D-01, 8.0D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.263176 5 C s 42 0.241242 5 C s + 20 -0.184849 3 C s 11 0.152879 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.829653D-01 + MO Center= -2.6D-01, -5.9D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.210624 11 C s 29 0.192859 4 C s + 96 0.174916 11 C s 84 0.171994 10 O px + 85 -0.162133 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.487856D-01 + MO Center= 5.5D-01, -1.6D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.260124 13 O py 20 -0.172540 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.130286D-01 + MO Center= 2.9D-02, -7.1D-01, -1.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213525 7 C px 85 -0.189561 10 O py + 48 -0.159892 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.916806D-01 + MO Center= 1.4D-01, -2.9D-01, -1.5D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.197732 13 O py 58 -0.188404 7 C py + 85 -0.176400 10 O py 94 0.166883 11 C py + 48 0.156323 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.334616D-01 + MO Center= 8.8D-02, -1.1D+00, -1.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.196766 11 C py 22 0.188750 3 C py + 13 -0.184878 2 C py 85 -0.182299 10 O py + 124 -0.159204 17 H s 48 0.156004 6 C px + 6 0.154311 1 C s 93 -0.150824 11 C px + + Vector 27 Occ=2.000000D+00 E=-5.088346D-01 + MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203484 8 O s 30 0.197228 4 C px + 57 -0.196299 7 C px 4 -0.164488 1 C py + 12 0.162078 2 C px 111 -0.161851 13 O px + + Vector 28 Occ=2.000000D+00 E=-4.984190D-01 + MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287332 12 C py 41 0.212971 5 C pz + 76 0.208702 9 O py 40 -0.196322 5 C py + 105 0.169231 12 C s 101 0.163209 12 C s + 78 -0.161205 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.859884D-01 + MO Center= 5.4D-01, -3.1D-01, -5.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.199152 4 C px 126 0.161857 18 H s + 31 -0.159736 4 C py 113 0.155493 13 O pz + 85 -0.152125 10 O py 51 0.150676 6 C s + + Vector 30 Occ=2.000000D+00 E=-4.730807D-01 + MO Center= 4.6D-01, 7.8D-01, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.288213 9 O s 77 0.247483 9 O pz + 113 -0.216426 13 O pz 51 0.156062 6 C s + 104 -0.153158 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.705906D-01 + MO Center= -1.3D+00, -7.0D-01, 1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.277885 8 O s 84 0.255908 10 O px + 67 -0.215257 8 O py 87 0.216055 10 O s + 66 -0.198859 8 O px 65 0.164268 8 O s + 57 0.158870 7 C px 92 -0.157249 11 C s + 12 -0.150789 2 C px 88 0.150403 10 O px + + Vector 32 Occ=2.000000D+00 E=-4.607564D-01 + MO Center= 1.4D-01, 1.2D+00, 2.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.256286 5 C px 102 0.223158 12 C px + 75 0.161967 9 O px 69 0.159627 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.540144D-01 + MO Center= -1.4D+00, -1.2D-01, 1.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.305396 11 C pz 86 0.279858 10 O pz + 68 0.258878 8 O pz 90 0.177186 10 O pz + 99 0.169285 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.512913D-01 + MO Center= 5.0D-01, -8.1D-01, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231801 1 C py 12 0.212850 2 C px + 13 0.193444 2 C py 122 0.187683 16 H s + 49 -0.168977 6 C py 120 -0.164280 15 H s + 3 0.159507 1 C px + + Vector 35 Occ=2.000000D+00 E=-4.173867D-01 + MO Center= 5.0D-01, 2.7D+00, 5.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.342368 5 C pz 130 0.260152 20 H s + 131 0.212066 20 H s 40 0.206065 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.086360D-01 + MO Center= 5.4D-01, -5.3D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.269695 9 O pz 104 -0.200371 12 C pz + 22 0.193789 3 C py 113 0.189334 13 O pz + 81 0.150056 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.031234D-01 + MO Center= -1.2D+00, 2.9D-01, -1.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.285887 10 O px 66 0.282045 8 O px + 85 0.185972 10 O py 87 0.184899 10 O s + 53 -0.182876 6 C py 97 0.183162 11 C px + 70 0.170359 8 O px 51 -0.165136 6 C s + 93 -0.155074 11 C px 52 0.153907 6 C px + + Vector 38 Occ=2.000000D+00 E=-3.942305D-01 + MO Center= 7.2D-01, 4.9D-01, -1.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.241741 5 C px 111 -0.240915 13 O px + 21 0.217518 3 C px 30 -0.194254 4 C px + 3 -0.187081 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.831206D-01 + MO Center= 6.1D-01, -1.3D+00, -2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212066 4 C py 4 0.193105 1 C py + 22 -0.178959 3 C py 23 0.174259 3 C pz + 14 0.170733 2 C pz 13 -0.153224 2 C py + 124 0.153745 17 H s 50 0.150436 6 C pz + + Vector 40 Occ=2.000000D+00 E=-3.705959D-01 + MO Center= 3.0D-01, 2.1D-01, 2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290626 9 O px 102 0.194908 12 C px + 57 -0.185462 7 C px 79 0.185058 9 O px + 30 -0.175504 4 C px 21 0.172594 3 C px + 3 -0.170974 1 C px 39 -0.156157 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.634626D-01 + MO Center= 6.4D-01, -5.1D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277499 13 O pz 117 0.190378 13 O pz + 5 -0.185351 1 C pz 32 -0.185429 4 C pz + 112 -0.176323 13 O py 49 -0.153332 6 C py + 77 0.152666 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.234097D-01 + MO Center= -2.0D+00, 2.0D-02, -8.1D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.466316 10 O pz 68 -0.383981 8 O pz + 90 0.363344 10 O pz 72 -0.271696 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.099956D-01 + MO Center= 5.6D-01, 1.0D+00, 9.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.492260 13 O px 115 0.366234 13 O px + 75 -0.358545 9 O px 79 -0.259059 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.878846D-01 + MO Center= -1.7D+00, -2.0D-01, 3.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430848 8 O py 71 0.285131 8 O py + 66 -0.281409 8 O px 76 -0.276073 9 O py + 51 0.244418 6 C s 85 0.208225 10 O py + 89 0.198864 10 O py 98 0.198576 11 C py + 80 -0.177994 9 O py 52 -0.175620 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.850618D-01 + MO Center= -1.1D-01, 9.0D-01, 7.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.483186 9 O py 80 0.312361 9 O py + 67 0.239178 8 O py 42 -0.202627 5 C s + 114 0.190678 13 O s 66 -0.161714 8 O px + 71 0.161021 8 O py 107 0.154656 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.741114D-01 + MO Center= 3.9D-01, -1.5D+00, -4.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.315054 6 C pz 32 -0.288091 4 C pz + 14 -0.251112 2 C pz 5 0.241942 1 C pz + 54 0.230945 6 C pz 68 -0.217047 8 O pz + 36 -0.204436 4 C pz 18 -0.175827 2 C pz + 72 -0.158985 8 O pz 9 0.157477 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.625290D-01 + MO Center= 7.3D-01, -9.0D-01, -1.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294019 3 C pz 59 -0.290876 7 C pz + 113 0.244289 13 O pz 14 -0.212493 2 C pz + 27 0.212258 3 C pz 117 0.200085 13 O pz + 5 0.190070 1 C pz 63 -0.173970 7 C pz + 76 0.167779 9 O py 18 -0.162258 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.397517D-02 + MO Center= -4.3D-01, -1.1D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327197 11 C pz 36 0.322381 4 C pz + 54 0.282194 6 C pz 32 0.278117 4 C pz + 68 -0.272677 8 O pz 72 -0.262628 8 O pz + 9 -0.254102 1 C pz 99 0.245271 11 C pz + 59 -0.229741 7 C pz 63 -0.227357 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.835999D-02 + MO Center= 8.0D-01, -1.0D+00, -2.1D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.393848 2 C pz 9 0.390329 1 C pz + 27 -0.369800 3 C pz 63 -0.338721 7 C pz + 59 -0.316901 7 C pz 14 0.299742 2 C pz + 5 0.296415 1 C pz 23 -0.277240 3 C pz + 102 0.199314 12 C px 106 0.184641 12 C px + + Vector 50 Occ=0.000000D+00 E=-8.387272D-03 + MO Center= 6.2D-01, 1.6D+00, 4.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.530432 12 C px 106 0.447269 12 C px + 79 -0.376305 9 O px 75 -0.372918 9 O px + 129 0.324807 19 H s 133 -0.316251 21 H s + 15 0.219783 2 C s 61 -0.218054 7 C px + 111 -0.212889 13 O px 51 -0.200348 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.933142D-02 + MO Center= -2.9D-01, -1.2D+00, -3.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451585 4 C pz 95 -0.442332 11 C pz + 99 -0.426961 11 C pz 27 -0.332228 3 C pz + 54 0.314998 6 C pz 18 -0.309210 2 C pz + 32 0.290522 4 C pz 72 0.275645 8 O pz + 50 0.255466 6 C pz 68 0.252893 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.073439D-02 + MO Center= -2.5D+00, 9.9D-01, -2.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.321300 14 H s 87 -0.828719 10 O s + 96 0.523213 11 C s 52 0.438994 6 C px + 88 0.438708 10 O px 60 -0.393542 7 C s + 129 0.341745 19 H s 42 -0.339211 5 C s + 51 -0.275328 6 C s 84 0.272221 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.446024D-02 + MO Center= 1.4D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.960977 18 H s 123 0.841911 16 H s + 33 -0.794971 4 C s 125 0.725749 17 H s + 24 -0.651877 3 C s 42 0.526402 5 C s + 15 -0.502297 2 C s 121 0.487396 15 H s + 114 0.452899 13 O s 6 -0.438689 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.095028D-01 + MO Center= 6.7D-01, 2.9D+00, -4.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.137896 5 C s 133 -1.173519 21 H s + 131 -0.937685 20 H s 129 -0.840926 19 H s + 105 -0.688098 12 C s 114 0.445355 13 O s + 123 -0.445288 16 H s 119 0.338889 14 H s + 125 -0.336345 17 H s 16 0.292039 2 C px + + Vector 55 Occ=0.000000D+00 E= 1.278575D-01 + MO Center= 8.0D-01, -1.3D-02, -1.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.076291 17 H s 24 -0.754156 3 C s + 133 -0.731244 21 H s 45 -0.688533 5 C pz + 129 -0.682588 19 H s 131 0.603890 20 H s + 114 -0.580183 13 O s 26 0.518924 3 C py + 127 0.489250 18 H s 123 -0.444603 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.401255D-01 + MO Center= 9.7D-01, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.235139 16 H s 24 0.975827 3 C s + 121 -0.936791 15 H s 15 -0.891985 2 C s + 125 -0.808724 17 H s 33 -0.628534 4 C s + 129 -0.610280 19 H s 127 0.603336 18 H s + 6 0.595940 1 C s 7 -0.577794 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.504366D-01 + MO Center= 4.4D-01, -5.1D-01, -8.0D-03, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.776752 12 C s 131 -0.733200 20 H s + 44 0.523313 5 C py 54 0.513031 6 C pz + 33 0.482452 4 C s 127 -0.477438 18 H s + 9 -0.465267 1 C pz 27 0.403765 3 C pz + 36 -0.378521 4 C pz 18 0.352323 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.599185D-01 + MO Center= 6.4D-01, 1.1D+00, 9.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.340931 20 H s 6 -0.785665 1 C s + 127 -0.778352 18 H s 121 0.736242 15 H s + 44 -0.665456 5 C py 133 -0.661144 21 H s + 96 0.643492 11 C s 45 -0.640047 5 C pz + 33 0.538404 4 C s 15 -0.533251 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.657165D-01 + MO Center= 1.6D+00, 7.6D-03, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.392756 18 H s 129 1.028021 19 H s + 123 -1.013091 16 H s 16 0.948618 2 C px + 34 -0.911856 4 C px 33 -0.897873 4 C s + 43 0.826240 5 C px 6 0.751397 1 C s + 125 -0.746278 17 H s 133 -0.724974 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.729613D-01 + MO Center= 9.4D-01, 1.8D+00, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.159846 19 H s 133 -1.123104 21 H s + 43 1.010208 5 C px 123 0.956756 16 H s + 127 -0.698378 18 H s 16 -0.663610 2 C px + 125 0.566862 17 H s 34 0.539732 4 C px + 62 0.541411 7 C py 26 0.502500 3 C py + + Vector 61 Occ=0.000000D+00 E= 1.837055D-01 + MO Center= -4.9D-02, -1.6D+00, 2.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.489284 15 H s 125 -1.129687 17 H s + 15 -1.060294 2 C s 60 0.991766 7 C s + 105 0.936668 12 C s 24 0.928795 3 C s + 8 0.825500 1 C py 26 -0.771765 3 C py + 7 0.691516 1 C px 35 0.666242 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151109D-01 + MO Center= -1.0D+00, -3.9D-02, -3.1D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.025333 11 C s 6 1.193644 1 C s + 105 1.102147 12 C s 52 0.839332 6 C px + 33 -0.776052 4 C s 121 -0.701958 15 H s + 51 -0.661170 6 C s 89 0.594810 10 O py + 87 -0.548594 10 O s 25 0.510713 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286952D-01 + MO Center= 1.2D-01, 1.5D+00, -1.8D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.014782 12 C s 42 -1.297036 5 C s + 44 1.022319 5 C py 96 -0.937419 11 C s + 24 -0.836880 3 C s 45 -0.770207 5 C pz + 107 0.730986 12 C py 15 0.593515 2 C s + 60 -0.534266 7 C s 116 -0.493283 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.403357D-01 + MO Center= 1.7D-01, -7.3D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.174483 7 C s 33 -1.101611 4 C s + 51 -1.021067 6 C s 16 0.979679 2 C px + 26 0.958883 3 C py 125 0.833244 17 H s + 17 -0.727256 2 C py 62 -0.674956 7 C py + 98 -0.658810 11 C py 42 -0.607532 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.698427D-01 + MO Center= 3.9D-01, 1.1D+00, 8.5D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.544209 12 C py 42 -1.410898 5 C s + 44 0.979410 5 C py 6 0.783891 1 C s + 53 0.781274 6 C py 78 0.762987 9 O s + 24 0.663356 3 C s 8 0.638243 1 C py + 123 0.618578 16 H s 108 -0.610217 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806288D-01 + MO Center= -8.9D-04, -1.1D+00, 4.7D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.971378 4 C s 6 -1.442918 1 C s + 25 -1.378841 3 C px 96 1.167147 11 C s + 17 1.003364 2 C py 34 -0.975476 4 C px + 69 -0.889402 8 O s 97 -0.838860 11 C px + 51 0.808427 6 C s 7 -0.657323 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.106806D-01 + MO Center= 7.0D-01, -4.6D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.351541 3 C s 108 1.475400 12 C pz + 7 -1.331525 1 C px 78 -1.286611 9 O s + 53 1.054762 6 C py 35 1.023658 4 C py + 8 1.011786 1 C py 26 1.014428 3 C py + 34 0.893093 4 C px 17 0.885291 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.186438D-01 + MO Center= 5.6D-01, -1.2D+00, -2.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.454512 2 C s 35 -1.480959 4 C py + 97 -1.318135 11 C px 6 1.307965 1 C s + 8 1.129679 1 C py 16 -1.044990 2 C px + 52 -1.040270 6 C px 53 1.012434 6 C py + 61 -1.002188 7 C px 69 -0.984299 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.366439D-01 + MO Center= 4.5D-01, 4.5D-01, 2.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.078867 7 C s 108 1.976500 12 C pz + 53 -1.464586 6 C py 8 -1.436204 1 C py + 51 1.359751 6 C s 78 -1.328158 9 O s + 24 -1.096849 3 C s 6 -0.951565 1 C s + 116 0.930016 13 O py 17 -0.809897 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593855D-01 + MO Center= -3.1D-01, -7.0D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.921019 6 C s 97 -1.852068 11 C px + 33 -1.653800 4 C s 52 -1.479461 6 C px + 17 -1.428085 2 C py 96 -1.414690 11 C s + 61 1.125220 7 C px 60 0.775811 7 C s + 98 0.763224 11 C py 16 0.712027 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.901094D-01 + MO Center= 7.8D-02, -1.2D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.284182 1 C s 60 -2.212602 7 C s + 51 2.107140 6 C s 25 2.004655 3 C px + 98 -1.368454 11 C py 69 -1.347975 8 O s + 35 1.226693 4 C py 61 1.229152 7 C px + 53 1.182202 6 C py 52 1.142623 6 C px + + Vector 72 Occ=0.000000D+00 E= 4.924774D-01 + MO Center= 2.0D-01, -1.2D+00, -3.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.291728 1 C s 15 -2.173716 2 C s + 53 2.011847 6 C py 33 1.858865 4 C s + 24 -1.847693 3 C s 62 -1.536943 7 C py + 16 1.519970 2 C px 8 1.497663 1 C py + 34 -1.457107 4 C px 26 -1.373876 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.970084D-01 + MO Center= 7.0D-02, -1.3D-01, 2.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.432103 6 C py 61 2.118549 7 C px + 6 1.998277 1 C s 15 -1.881560 2 C s + 8 1.837388 1 C py 34 -1.649556 4 C px + 16 1.634066 2 C px 24 -1.617005 3 C s + 33 1.456397 4 C s 26 -1.292281 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.070547D-01 + MO Center= 4.9D-01, 1.6D-01, 1.0D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.691932 1 C s 15 -1.536668 2 C s + 33 1.483433 4 C s 24 -1.389988 3 C s + 52 -1.192390 6 C px 60 1.139286 7 C s + 26 -1.083157 3 C py 62 -1.034605 7 C py + 7 0.970187 1 C px 34 -0.890127 4 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=262668288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 501 4 0 2000 2000 + data(b): 2.63e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03661764 y = -0.03085635 z = 0.07029485 + + moments of inertia (a.u.) + ------------------ + 2473.977796000285 11.906390932891 22.554647340248 + 11.906390932891 1631.976156196326 -38.956947666777 + 22.554647340248 -38.956947666777 3702.457520741299 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.654761 0.062519 0.062519 0.529724 + 1 0 1 0 0.243768 0.179107 0.179107 -0.114446 + 1 0 0 1 -0.781967 -2.874388 -2.874388 4.966808 + + 2 2 0 0 -51.789801 -410.476926 -410.476926 769.164050 + 2 1 1 0 -6.630371 5.795194 5.795194 -18.220760 + 2 1 0 1 -0.289025 7.486759 7.486759 -15.262543 + 2 0 2 0 -44.886210 -658.915576 -658.915576 1272.944941 + 2 0 1 1 -2.986325 -5.046776 -5.046776 7.107226 + 2 0 0 2 -60.386882 -83.216325 -83.216325 106.045768 + + + Parallel integral file used 501 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.642827 -4.400599 0.377065 -0.001040 0.000300 0.000126 + 2 C 3.679566 -1.578896 -0.692908 -0.000707 0.001862 -0.000528 + 3 C 1.709962 -5.582401 0.339336 -0.000434 -0.001244 0.000090 + 4 C 3.882175 -4.165851 -0.202316 0.001052 0.000083 0.000391 + 5 C 0.952528 6.590948 -0.512903 0.000125 -0.000825 -0.003235 + 6 C -0.891760 -1.796729 -0.114122 -0.000099 -0.000280 -0.000172 + 7 C 1.320158 -0.412871 -0.634718 0.003065 -0.003633 -0.000005 + 8 O -5.382171 -2.040634 0.505050 0.003051 0.002826 -0.000344 + 9 O 1.227634 3.486231 2.912942 0.000032 -0.001420 -0.000311 + 10 O -3.729304 1.761165 -0.600351 -0.003110 -0.000012 0.000058 + 11 C -3.492821 -0.772190 -0.030277 -0.002228 -0.002370 -0.000362 + 12 C 1.145078 4.021482 0.660427 0.001688 0.001749 0.000840 + 13 O 1.235184 2.184151 -1.244981 -0.004146 0.001927 0.002835 + 14 H -5.514162 2.235796 -0.482395 0.002407 -0.000029 -0.000486 + 15 H -2.344776 -5.456260 0.789555 0.000914 0.000463 -0.000080 + 16 H 5.327088 -0.445370 -1.125680 -0.000221 -0.000300 -0.000171 + 17 H 1.849708 -7.587796 0.729377 -0.000260 0.000381 0.000023 + 18 H 5.723441 -5.064407 -0.241789 -0.000178 0.000263 -0.000021 + 19 H -0.737675 6.686117 -1.698404 -0.000368 0.000449 0.000480 + 20 H 0.843557 8.003119 0.982971 -0.000033 -0.000751 0.000265 + 21 H 2.599446 6.969709 -1.705599 0.000492 0.000561 0.000609 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.39 | + ---------------------------------------- + | WALL | 0.07 | 17.39 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -648.49505406 -6.7D-04 0.00408 0.00068 0.05613 0.13203 389.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39342 0.00012 + 2 Stretch 1 6 1.40838 -0.00051 + 3 Stretch 1 15 1.08206 -0.00102 + 4 Stretch 2 4 1.39747 0.00037 + 5 Stretch 2 7 1.39303 -0.00125 + 6 Stretch 2 16 1.08275 -0.00031 + 7 Stretch 3 4 1.40192 0.00093 + 8 Stretch 3 17 1.08362 -0.00039 + 9 Stretch 4 18 1.08439 -0.00027 + 10 Stretch 5 12 1.49823 0.00025 + 11 Stretch 5 19 1.09365 0.00004 + 12 Stretch 5 20 1.09012 -0.00032 + 13 Stretch 5 21 1.09456 0.00014 + 14 Stretch 6 7 1.40792 -0.00051 + 15 Stretch 6 11 1.48002 0.00001 + 16 Stretch 7 13 1.41243 0.00137 + 17 Stretch 8 11 1.23709 -0.00408 + 18 Stretch 9 12 1.22595 0.00003 + 19 Stretch 10 11 1.37980 0.00012 + 20 Stretch 10 14 0.97932 -0.00236 + 21 Stretch 12 13 1.40152 -0.00120 + 22 Bend 1 3 4 119.70761 -0.00045 + 23 Bend 1 3 17 119.85291 0.00009 + 24 Bend 1 6 7 117.85475 0.00032 + 25 Bend 1 6 11 116.09423 0.00057 + 26 Bend 2 4 3 119.92481 -0.00037 + 27 Bend 2 4 18 119.66322 0.00010 + 28 Bend 2 7 6 121.27002 0.00097 + 29 Bend 2 7 13 117.03011 0.00031 + 30 Bend 3 1 6 121.33404 -0.00021 + 31 Bend 3 1 15 120.98964 0.00005 + 32 Bend 3 4 18 120.41194 0.00027 + 33 Bend 4 2 7 119.90482 -0.00027 + 34 Bend 4 2 16 121.34610 0.00008 + 35 Bend 4 3 17 120.43947 0.00036 + 36 Bend 5 12 9 127.95486 0.00104 + 37 Bend 5 12 13 109.49662 -0.00031 + 38 Bend 6 1 15 117.67624 0.00016 + 39 Bend 6 7 13 121.62494 -0.00127 + 40 Bend 6 11 8 124.03636 0.00039 + 41 Bend 6 11 10 115.70293 -0.00008 + 42 Bend 7 2 16 118.74896 0.00019 + 43 Bend 7 6 11 126.05103 -0.00089 + 44 Bend 7 13 12 120.76942 0.00059 + 45 Bend 8 11 10 120.26069 -0.00031 + 46 Bend 9 12 13 122.54807 -0.00074 + 47 Bend 11 10 14 108.82717 0.00064 + 48 Bend 12 5 19 109.58054 0.00035 + 49 Bend 12 5 20 108.95317 -0.00081 + 50 Bend 12 5 21 110.54859 0.00030 + 51 Bend 19 5 20 109.98051 -0.00002 + 52 Bend 19 5 21 108.17846 0.00021 + 53 Bend 20 5 21 109.59077 -0.00001 + 54 Torsion 1 3 4 2 0.20564 0.00004 + 55 Torsion 1 3 4 18 -179.85385 0.00003 + 56 Torsion 1 6 7 2 0.72639 0.00027 + 57 Torsion 1 6 7 13 177.48503 0.00046 + 58 Torsion 1 6 11 8 2.11890 0.00036 + 59 Torsion 1 6 11 10 -177.82254 0.00039 + 60 Torsion 2 4 3 17 -179.75768 0.00001 + 61 Torsion 2 7 6 11 -179.27282 0.00037 + 62 Torsion 2 7 13 12 -99.11009 0.00105 + 63 Torsion 3 1 6 7 -0.31474 -0.00011 + 64 Torsion 3 1 6 11 179.68455 -0.00020 + 65 Torsion 3 4 2 7 0.19817 0.00009 + 66 Torsion 3 4 2 16 -179.67469 -0.00005 + 67 Torsion 4 2 7 6 -0.67673 -0.00025 + 68 Torsion 4 2 7 13 -177.57840 -0.00038 + 69 Torsion 4 3 1 6 -0.14271 -0.00003 + 70 Torsion 4 3 1 15 179.97006 -0.00007 + 71 Torsion 5 12 13 7 -177.51532 -0.00025 + 72 Torsion 6 1 3 17 179.82083 0.00000 + 73 Torsion 6 7 2 16 179.19942 -0.00011 + 74 Torsion 6 7 13 12 84.00001 0.00084 + 75 Torsion 6 11 10 14 -179.79946 -0.00009 + 76 Torsion 7 2 4 18 -179.74279 0.00010 + 77 Torsion 7 6 1 15 179.57610 -0.00007 + 78 Torsion 7 6 11 8 -177.88188 0.00027 + 79 Torsion 7 6 11 10 2.17668 0.00029 + 80 Torsion 7 13 12 9 2.70801 -0.00024 + 81 Torsion 8 11 10 14 0.25673 -0.00007 + 82 Torsion 9 12 5 19 -121.79218 0.00027 + 83 Torsion 9 12 5 20 -1.41993 -0.00005 + 84 Torsion 9 12 5 21 119.06679 -0.00039 + 85 Torsion 11 6 1 15 -0.42461 -0.00016 + 86 Torsion 11 6 7 13 -2.51418 0.00056 + 87 Torsion 13 7 2 16 2.29775 -0.00024 + 88 Torsion 13 12 5 19 58.44657 0.00028 + 89 Torsion 13 12 5 20 178.81882 -0.00004 + 90 Torsion 13 12 5 21 -60.69446 -0.00038 + 91 Torsion 15 1 3 17 -0.06640 -0.00004 + 92 Torsion 16 2 4 18 0.38436 -0.00005 + 93 Torsion 17 3 4 18 0.18283 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 385.1 + Time prior to 1st pass: 385.1 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12911 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.940D+06 #integrals = 2.186D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66317 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4941572091 -1.42D+03 6.72D-04 4.06D-03 403.6 + d= 0,ls=0.0,diis 2 -648.4952510027 -1.09D-03 1.54D-04 9.44D-05 410.1 + d= 0,ls=0.0,diis 3 -648.4952367717 1.42D-05 9.32D-05 3.14D-04 416.5 + d= 0,ls=0.0,diis 4 -648.4952676595 -3.09D-05 1.93D-05 6.97D-06 423.0 + d= 0,ls=0.0,diis 5 -648.4952680584 -3.99D-07 9.21D-06 3.28D-06 429.4 + + + Total DFT energy = -648.495268058402 + One electron energy = -2423.574670354494 + Coulomb energy = 1085.081022434269 + Exchange-Corr. energy = -86.124232878514 + Nuclear repulsion energy = 776.122612740338 + + Numeric. integr. density = 94.000019236287 + + Total iterative time = 44.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019879D+01 + MO Center= 5.1D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122701D+00 + MO Center= -1.5D+00, 4.7D-01, -3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.312847 10 O s 83 0.293280 10 O s + 92 0.207279 11 C s 114 0.206672 13 O s + 65 0.197874 8 O s 69 0.183206 8 O s + 110 0.172406 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114735D+00 + MO Center= -1.3D-01, 1.1D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.315934 13 O s 110 0.283082 13 O s + 74 0.209719 9 O s 78 0.203854 9 O s + 101 0.201336 12 C s 87 -0.185510 10 O s + 83 -0.170069 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039859D+00 + MO Center= 6.0D-01, 1.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.351648 9 O s 78 0.347576 9 O s + 114 -0.348503 13 O s 110 -0.276348 13 O s + 104 0.219123 12 C pz 73 -0.159176 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029814D+00 + MO Center= -2.3D+00, -2.4D-01, 2.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.374579 8 O s 87 -0.352665 10 O s + 65 0.348746 8 O s 83 -0.298543 10 O s + 94 -0.186439 11 C py 64 -0.159784 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.824934D-01 + MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201140 6 C s 2 0.179288 1 C s + 56 0.173205 7 C s 11 0.169838 2 C s + 20 0.166738 3 C s 29 0.167482 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.924741D-01 + MO Center= 5.9D-01, -7.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.224227 4 C s 47 -0.216770 6 C s + 20 0.168913 3 C s 33 0.160263 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862892D-01 + MO Center= 5.2D-01, 6.1D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197364 1 C s 11 -0.194893 2 C s + 38 0.177515 5 C s 42 0.158595 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515849D-01 + MO Center= 6.5D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.260992 5 C s 42 0.239182 5 C s + 20 -0.186285 3 C s 11 0.154824 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.830618D-01 + MO Center= -2.5D-01, -5.8D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209822 11 C s 29 0.192704 4 C s + 96 0.174225 11 C s 84 0.171048 10 O px + 85 -0.160352 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.487832D-01 + MO Center= 5.4D-01, -1.5D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.260572 13 O py 20 -0.171689 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.129800D-01 + MO Center= 4.5D-02, -7.1D-01, -1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.214905 7 C px 85 -0.186282 10 O py + 48 -0.163364 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.917923D-01 + MO Center= 1.3D-01, -3.0D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.195688 13 O py 58 -0.186621 7 C py + 85 -0.179300 10 O py 94 0.168574 11 C py + 48 0.154623 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.332184D-01 + MO Center= 9.9D-02, -1.1D+00, -1.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.196197 11 C py 22 0.189339 3 C py + 13 -0.186172 2 C py 85 -0.182708 10 O py + 124 -0.159189 17 H s 48 0.154912 6 C px + 6 0.153747 1 C s 93 -0.150349 11 C px + + Vector 27 Occ=2.000000D+00 E=-5.089431D-01 + MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203678 8 O s 30 0.197467 4 C px + 57 -0.194557 7 C px 4 -0.164318 1 C py + 111 -0.163429 13 O px 12 0.161742 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987469D-01 + MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288760 12 C py 41 0.215713 5 C pz + 76 0.208652 9 O py 40 -0.196337 5 C py + 105 0.170015 12 C s 101 0.163970 12 C s + 78 -0.161791 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.859866D-01 + MO Center= 5.3D-01, -2.9D-01, -5.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.198176 4 C px 126 0.161337 18 H s + 31 -0.158326 4 C py 113 0.157332 13 O pz + 85 -0.154607 10 O py + + Vector 30 Occ=2.000000D+00 E=-4.733798D-01 + MO Center= 4.5D-01, 7.4D-01, 2.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.287058 9 O s 77 0.247443 9 O pz + 113 -0.217353 13 O pz 51 0.161648 6 C s + 104 -0.150878 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.708124D-01 + MO Center= -1.2D+00, -6.7D-01, 3.1D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.275594 8 O s 84 0.253566 10 O px + 67 -0.212954 8 O py 87 0.213725 10 O s + 66 -0.198358 8 O px 65 0.163442 8 O s + 92 -0.157560 11 C s 57 0.153830 7 C px + + Vector 32 Occ=2.000000D+00 E=-4.606377D-01 + MO Center= 1.1D-01, 1.2D+00, 1.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.254203 5 C px 102 0.222256 12 C px + 75 0.165569 9 O px 69 0.159355 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.537664D-01 + MO Center= -1.4D+00, -7.8D-02, 2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.309071 11 C pz 86 0.284098 10 O pz + 68 0.259852 8 O pz 90 0.179976 10 O pz + 99 0.170905 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.507480D-01 + MO Center= 5.5D-01, -8.7D-01, -2.9D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234826 1 C py 12 0.217547 2 C px + 13 0.196800 2 C py 122 0.190920 16 H s + 49 -0.169304 6 C py 120 -0.166482 15 H s + 3 0.163906 1 C px + + Vector 35 Occ=2.000000D+00 E=-4.181146D-01 + MO Center= 5.0D-01, 2.7D+00, 4.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.340768 5 C pz 130 0.261414 20 H s + 131 0.212674 20 H s 40 0.210447 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089575D-01 + MO Center= 5.2D-01, -1.9D-02, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.273051 9 O pz 104 -0.201567 12 C pz + 22 0.190948 3 C py 113 0.191398 13 O pz + 81 0.151985 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.032195D-01 + MO Center= -1.2D+00, 2.6D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284774 10 O px 66 0.282380 8 O px + 85 0.188884 10 O py 87 0.183438 10 O s + 97 0.182702 11 C px 53 -0.181166 6 C py + 70 0.170719 8 O px 51 -0.163638 6 C s + 52 0.154563 6 C px 93 -0.154611 11 C px + + Vector 38 Occ=2.000000D+00 E=-3.939496D-01 + MO Center= 7.2D-01, 4.8D-01, -1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.242290 5 C px 111 0.243129 13 O px + 21 -0.218379 3 C px 30 0.195704 4 C px + 3 0.187814 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.828455D-01 + MO Center= 6.1D-01, -1.3D+00, -2.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212447 4 C py 4 0.195523 1 C py + 22 -0.182890 3 C py 23 0.172262 3 C pz + 14 0.168545 2 C pz 13 -0.155843 2 C py + 124 0.155848 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.702196D-01 + MO Center= 3.0D-01, 2.7D-01, 2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293529 9 O px 102 0.196574 12 C px + 79 0.186626 9 O px 57 -0.184259 7 C px + 30 -0.172807 4 C px 3 -0.168107 1 C px + 21 0.167752 3 C px 39 -0.159839 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638643D-01 + MO Center= 6.4D-01, -5.6D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276080 13 O pz 117 0.189850 13 O pz + 5 -0.185500 1 C pz 32 -0.185992 4 C pz + 112 -0.172715 13 O py 49 -0.154815 6 C py + 77 0.152392 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.235420D-01 + MO Center= -2.0D+00, 2.6D-02, -6.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.461879 10 O pz 68 -0.384274 8 O pz + 90 0.360423 10 O pz 72 -0.271839 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.107971D-01 + MO Center= 5.3D-01, 9.9D-01, 9.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.485659 13 O px 115 0.361498 13 O px + 75 -0.356914 9 O px 79 -0.257220 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.879708D-01 + MO Center= -1.6D+00, -1.1D-01, 3.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.417827 8 O py 76 -0.300538 9 O py + 66 -0.275737 8 O px 71 0.276286 8 O py + 51 0.236922 6 C s 85 0.201619 10 O py + 80 -0.193815 9 O py 98 0.194030 11 C py + 89 0.192880 10 O py 52 -0.173080 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.852050D-01 + MO Center= -2.7D-01, 8.1D-01, 7.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.469344 9 O py 80 0.303435 9 O py + 67 0.260530 8 O py 42 -0.197848 5 C s + 114 0.184633 13 O s 66 -0.177518 8 O px + 71 0.175132 8 O py 51 0.150833 6 C s + 107 0.150023 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.738627D-01 + MO Center= 3.8D-01, -1.5D+00, -4.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316352 6 C pz 32 -0.288851 4 C pz + 14 -0.249457 2 C pz 5 0.240693 1 C pz + 54 0.232482 6 C pz 68 -0.219480 8 O pz + 36 -0.205062 4 C pz 18 -0.174622 2 C pz + 72 -0.160822 8 O pz 9 0.156604 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.622721D-01 + MO Center= 7.3D-01, -9.0D-01, -1.7D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294174 3 C pz 59 -0.290570 7 C pz + 113 0.243856 13 O pz 14 -0.214858 2 C pz + 27 0.212379 3 C pz 117 0.200181 13 O pz + 5 0.191688 1 C pz 63 -0.174634 7 C pz + 76 0.167741 9 O py 18 -0.163588 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.430953D-02 + MO Center= -4.3D-01, -1.1D+00, -2.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329297 11 C pz 36 0.321967 4 C pz + 54 0.282009 6 C pz 32 0.278011 4 C pz + 68 -0.273971 8 O pz 72 -0.263690 8 O pz + 9 -0.252858 1 C pz 99 0.246001 11 C pz + 59 -0.230659 7 C pz 63 -0.228004 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.850159D-02 + MO Center= 8.0D-01, -9.5D-01, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.391421 2 C pz 9 0.386246 1 C pz + 27 -0.362861 3 C pz 63 -0.331791 7 C pz + 59 -0.310840 7 C pz 14 0.297193 2 C pz + 5 0.293210 1 C pz 23 -0.272056 3 C pz + 102 0.220964 12 C px 106 0.202616 12 C px + + Vector 50 Occ=0.000000D+00 E=-8.070085D-03 + MO Center= 6.1D-01, 1.5D+00, 3.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.522104 12 C px 106 0.439996 12 C px + 79 -0.370248 9 O px 75 -0.366631 9 O px + 129 0.322387 19 H s 133 -0.311037 21 H s + 15 0.220108 2 C s 61 -0.215691 7 C px + 111 -0.209932 13 O px 51 -0.196674 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.931114D-02 + MO Center= -2.9D-01, -1.2D+00, -2.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453045 4 C pz 95 -0.444252 11 C pz + 99 -0.428210 11 C pz 27 -0.333600 3 C pz + 54 0.316154 6 C pz 18 -0.308313 2 C pz + 32 0.291152 4 C pz 72 0.275537 8 O pz + 50 0.257176 6 C pz 68 0.253032 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.031994D-02 + MO Center= -2.6D+00, 9.9D-01, -2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.325736 14 H s 87 -0.828151 10 O s + 96 0.515464 11 C s 88 0.441636 10 O px + 52 0.437553 6 C px 60 -0.389188 7 C s + 42 -0.334145 5 C s 129 0.331369 19 H s + 51 -0.275242 6 C s 84 0.274712 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.483904D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.971301 18 H s 123 0.845692 16 H s + 33 -0.803589 4 C s 125 0.737728 17 H s + 24 -0.658774 3 C s 42 0.515549 5 C s + 15 -0.503594 2 C s 121 0.488613 15 H s + 114 0.446592 13 O s 6 -0.437266 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.094271D-01 + MO Center= 6.7D-01, 2.9D+00, -4.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.144161 5 C s 133 -1.176087 21 H s + 131 -0.943313 20 H s 129 -0.845069 19 H s + 105 -0.682161 12 C s 114 0.448332 13 O s + 123 -0.441802 16 H s 119 0.331199 14 H s + 125 -0.332070 17 H s 62 -0.298119 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.282463D-01 + MO Center= 8.1D-01, 3.7D-02, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.070362 17 H s 24 -0.751807 3 C s + 133 -0.733762 21 H s 45 -0.699389 5 C pz + 129 -0.687970 19 H s 131 0.621139 20 H s + 114 -0.582168 13 O s 26 0.516166 3 C py + 127 0.481937 18 H s 123 -0.457495 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.403853D-01 + MO Center= 9.7D-01, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.237077 16 H s 24 0.975844 3 C s + 121 -0.925769 15 H s 15 -0.896202 2 C s + 125 -0.813530 17 H s 129 -0.624019 19 H s + 33 -0.615775 4 C s 127 0.589862 18 H s + 6 0.584331 1 C s 7 -0.572448 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.502326D-01 + MO Center= 4.4D-01, -6.8D-01, -2.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.757134 12 C s 131 -0.650431 20 H s + 54 0.516733 6 C pz 127 -0.504778 18 H s + 33 0.497189 4 C s 44 0.485486 5 C py + 9 -0.471140 1 C pz 27 0.412306 3 C pz + 36 -0.384017 4 C pz 121 0.375942 15 H s + + Vector 58 Occ=0.000000D+00 E= 1.600291D-01 + MO Center= 6.2D-01, 1.3D+00, 9.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.369909 20 H s 6 -0.761869 1 C s + 127 -0.730813 18 H s 121 0.721889 15 H s + 133 -0.700244 21 H s 44 -0.688573 5 C py + 96 0.642710 11 C s 45 -0.638353 5 C pz + 15 -0.532277 2 C s 33 0.498670 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.656611D-01 + MO Center= 1.6D+00, 4.8D-03, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.401799 18 H s 129 1.042228 19 H s + 123 -0.999008 16 H s 16 0.931201 2 C px + 34 -0.911563 4 C px 33 -0.901259 4 C s + 43 0.829386 5 C px 6 0.772165 1 C s + 125 -0.734374 17 H s 133 -0.724089 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728174D-01 + MO Center= 9.8D-01, 1.7D+00, -5.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.143144 19 H s 133 -1.099222 21 H s + 43 0.985657 5 C px 123 0.970972 16 H s + 127 -0.719691 18 H s 16 -0.681828 2 C px + 125 0.584271 17 H s 34 0.551781 4 C px + 62 0.550463 7 C py 105 0.521985 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.839032D-01 + MO Center= -4.9D-02, -1.6D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.475082 15 H s 125 -1.120627 17 H s + 15 -1.053905 2 C s 60 0.986753 7 C s + 105 0.961244 12 C s 24 0.916024 3 C s + 8 0.807170 1 C py 26 -0.767501 3 C py + 7 0.694213 1 C px 35 0.667430 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.152251D-01 + MO Center= -1.1D+00, -1.1D-01, -1.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.051743 11 C s 6 1.209601 1 C s + 105 1.029512 12 C s 52 0.848687 6 C px + 33 -0.785935 4 C s 121 -0.734170 15 H s + 51 -0.659153 6 C s 89 0.606475 10 O py + 87 -0.559156 10 O s 25 0.505249 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.292169D-01 + MO Center= 1.6D-01, 1.5D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.043815 12 C s 42 -1.317343 5 C s + 44 1.036677 5 C py 96 -0.874123 11 C s + 24 -0.847825 3 C s 45 -0.775416 5 C pz + 107 0.740422 12 C py 15 0.597249 2 C s + 60 -0.556712 7 C s 116 -0.504005 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.398572D-01 + MO Center= 1.5D-01, -7.4D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.178542 7 C s 33 -1.081094 4 C s + 51 -1.017969 6 C s 16 0.980174 2 C px + 26 0.956773 3 C py 125 0.834810 17 H s + 17 -0.711108 2 C py 62 -0.677319 7 C py + 98 -0.663447 11 C py 69 -0.602966 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.691955D-01 + MO Center= 4.1D-01, 1.1D+00, 8.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.548217 12 C py 42 -1.427353 5 C s + 44 0.994264 5 C py 53 0.773012 6 C py + 6 0.761496 1 C s 78 0.756700 9 O s + 24 0.690003 3 C s 8 0.648524 1 C py + 108 -0.622855 12 C pz 123 0.615672 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.803438D-01 + MO Center= 1.2D-02, -1.2D+00, 4.6D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985535 4 C s 6 -1.463125 1 C s + 25 -1.383097 3 C px 96 1.143298 11 C s + 17 1.012359 2 C py 34 -0.986610 4 C px + 69 -0.877990 8 O s 97 -0.834882 11 C px + 51 0.821459 6 C s 7 -0.640883 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.114276D-01 + MO Center= 7.4D-01, -4.9D-01, 2.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.374469 3 C s 108 1.468354 12 C pz + 7 -1.356664 1 C px 78 -1.278206 9 O s + 35 1.073050 4 C py 26 1.028986 3 C py + 53 1.006643 6 C py 8 0.964719 1 C py + 17 0.910272 2 C py 15 -0.886813 2 C s + + Vector 68 Occ=0.000000D+00 E= 3.183702D-01 + MO Center= 5.2D-01, -1.1D+00, -1.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.430904 2 C s 35 -1.435463 4 C py + 97 -1.297015 11 C px 6 1.282241 1 C s + 8 1.137811 1 C py 16 -1.053414 2 C px + 52 -1.022027 6 C px 53 1.010894 6 C py + 61 -1.015269 7 C px 51 -0.996337 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.372094D-01 + MO Center= 4.4D-01, 4.2D-01, 2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.114310 7 C s 108 1.969159 12 C pz + 53 -1.464690 6 C py 8 -1.434597 1 C py + 51 1.371343 6 C s 78 -1.322471 9 O s + 24 -1.102074 3 C s 6 -0.958120 1 C s + 116 0.933484 13 O py 17 -0.838558 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594125D-01 + MO Center= -3.3D-01, -7.0D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927434 6 C s 97 -1.903634 11 C px + 33 -1.661983 4 C s 52 -1.490483 6 C px + 17 -1.434384 2 C py 96 -1.425987 11 C s + 61 1.130807 7 C px 60 0.743339 7 C s + 98 0.713671 11 C py 53 0.705208 6 C py + + Vector 71 Occ=0.000000D+00 E= 3.910454D-01 + MO Center= 1.0D-01, -1.2D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.289468 1 C s 60 -2.196006 7 C s + 51 2.056664 6 C s 25 2.008560 3 C px + 98 -1.388255 11 C py 69 -1.328605 8 O s + 35 1.239781 4 C py 61 1.221691 7 C px + 52 1.177275 6 C px 53 1.157874 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.922635D-01 + MO Center= 2.3D-01, -1.2D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.384781 1 C s 15 -2.261179 2 C s + 53 2.146319 6 C py 24 -1.947948 3 C s + 33 1.942840 4 C s 8 1.603483 1 C py + 16 1.610172 2 C px 62 -1.597245 7 C py + 34 -1.562590 4 C px 26 -1.450493 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.975266D-01 + MO Center= 9.9D-02, -2.3D-01, 2.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.292947 6 C py 61 1.987777 7 C px + 6 1.895622 1 C s 15 -1.785793 2 C s + 8 1.744166 1 C py 34 -1.593194 4 C px + 24 -1.561134 3 C s 16 1.541726 2 C px + 33 1.402904 4 C s 26 -1.247572 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.076834D-01 + MO Center= 4.3D-01, 2.1D-01, 1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655297 1 C s 15 -1.496411 2 C s + 33 1.473579 4 C s 24 -1.375087 3 C s + 52 -1.242787 6 C px 60 1.153489 7 C s + 26 -1.063293 3 C py 62 -1.041702 7 C py + 7 1.017686 1 C px 51 -0.854183 6 C s + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=262668288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 501 4 0 2000 2000 + data(b): 2.63e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03840942 y = -0.02900495 z = 0.07479950 + + moments of inertia (a.u.) + ------------------ + 2476.614728127034 14.716568144850 30.932621941775 + 14.716568144850 1627.794574722528 -42.296613960938 + 30.932621941775 -42.296613960938 3704.825906560796 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.665713 0.144527 0.144527 0.376659 + 1 0 1 0 0.248928 0.104732 0.104732 0.039464 + 1 0 0 1 -0.779216 -3.063436 -3.063436 5.347655 + + 2 2 0 0 -51.742238 -409.956746 -409.956746 768.171255 + 2 1 1 0 -6.596305 6.473346 6.473346 -19.542997 + 2 1 0 1 -0.244191 9.708911 9.708911 -19.662014 + 2 0 2 0 -44.989756 -660.068485 -660.068485 1275.147214 + 2 0 1 1 -2.991214 -5.895296 -5.895296 8.799379 + 2 0 0 2 -60.375970 -82.723635 -82.723635 105.071301 + + + Parallel integral file used 501 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-04 hess= 8.9D-05 energy= -648.495268 mode=downhill + new step= 1.70 predicted energy= -648.495312 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33904737 -2.32661186 0.18222017 + 2 C 6.0000 1.95552231 -0.83708719 -0.35102335 + 3 C 6.0000 0.90187579 -2.95671800 0.16115845 + 4 C 6.0000 2.05531994 -2.20895983 -0.10785223 + 5 C 6.0000 0.50795971 3.48665796 -0.28565232 + 6 C 6.0000 -0.46671084 -0.94304272 -0.06044324 + 7 C 6.0000 0.70938055 -0.21169503 -0.32708654 + 8 O 8.0000 -2.84174733 -1.09576798 0.26607900 + 9 O 8.0000 0.58380547 1.86424520 1.54245580 + 10 O 8.0000 -1.97434302 0.93987026 -0.26267701 + 11 C 6.0000 -1.84346669 -0.40880803 -0.00070843 + 12 C 6.0000 0.58951720 2.13378474 0.34691450 + 13 O 8.0000 0.68251024 1.15550912 -0.65494652 + 14 H 1.0000 -2.92370563 1.18139835 -0.18816725 + 15 H 1.0000 -1.24899506 -2.87736073 0.38994899 + 16 H 1.0000 2.82872742 -0.23479755 -0.56955675 + 17 H 1.0000 0.97177681 -4.02111250 0.35440484 + 18 H 1.0000 3.02818855 -2.68824147 -0.12834128 + 19 H 1.0000 -0.35551263 3.51744301 -0.95617618 + 20 H 1.0000 0.41571877 4.24849316 0.48872154 + 21 H 1.0000 1.39883389 3.67702996 -0.89218795 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 776.1581987311 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2625560042 0.1489583292 5.6145613744 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 429.8 + Time prior to 1st pass: 429.8 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12911 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.938D+06 #integrals = 2.187D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66317 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4947585828 -1.42D+03 4.75D-04 2.03D-03 448.3 + d= 0,ls=0.0,diis 2 -648.4953051963 -5.47D-04 1.08D-04 4.61D-05 454.7 + d= 0,ls=0.0,diis 3 -648.4952989825 6.21D-06 6.39D-05 1.47D-04 461.2 + d= 0,ls=0.0,diis 4 -648.4953134487 -1.45D-05 1.30D-05 3.26D-06 467.7 + d= 0,ls=0.0,diis 5 -648.4953136193 -1.71D-07 6.43D-06 1.63D-06 474.1 + + + Total DFT energy = -648.495313619303 + One electron energy = -2423.642791504250 + Coulomb energy = 1085.112373854212 + Exchange-Corr. energy = -86.123094700316 + Nuclear repulsion energy = 776.158198731052 + + Numeric. integr. density = 94.000020443066 + + Total iterative time = 44.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019872D+01 + MO Center= 5.1D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122535D+00 + MO Center= -1.3D+00, 5.3D-01, -2.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.305290 10 O s 83 0.285859 10 O s + 114 0.222463 13 O s 92 0.200554 11 C s + 65 0.189993 8 O s 110 0.186307 13 O s + 69 0.176185 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.114914D+00 + MO Center= -2.5D-01, 1.0D+00, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.307812 13 O s 110 0.275838 13 O s + 74 0.202493 9 O s 87 -0.201344 10 O s + 78 0.196675 9 O s 101 0.195019 12 C s + 83 -0.185016 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040532D+00 + MO Center= 6.0D-01, 1.6D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.353219 9 O s 78 0.349158 9 O s + 114 -0.347804 13 O s 110 -0.275312 13 O s + 104 0.219408 12 C pz 73 -0.159900 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029366D+00 + MO Center= -2.4D+00, -2.6D-01, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376892 8 O s 65 0.350834 8 O s + 87 -0.351473 10 O s 83 -0.297129 10 O s + 94 -0.187391 11 C py 64 -0.160727 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.823095D-01 + MO Center= 6.6D-01, -1.4D+00, -8.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.200691 6 C s 2 0.179249 1 C s + 56 0.172806 7 C s 11 0.169867 2 C s + 20 0.167152 3 C s 29 0.167909 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.925207D-01 + MO Center= 5.9D-01, -6.6D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.221892 4 C s 47 -0.212719 6 C s + 20 0.170895 3 C s 33 0.158436 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.864953D-01 + MO Center= 5.1D-01, 3.3D-02, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.196775 1 C s 11 -0.196251 2 C s + 38 0.175093 5 C s 42 0.156349 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515991D-01 + MO Center= 6.6D-01, 7.3D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.259467 5 C s 42 0.237751 5 C s + 20 -0.187270 3 C s 11 0.156160 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.831286D-01 + MO Center= -2.4D-01, -5.8D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209212 11 C s 29 0.192595 4 C s + 96 0.173701 11 C s 84 0.170307 10 O px + 85 -0.158981 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.487808D-01 + MO Center= 5.4D-01, -1.4D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.260861 13 O py 20 -0.171058 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.129506D-01 + MO Center= 5.5D-02, -7.1D-01, -1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215848 7 C px 85 -0.183816 10 O py + 48 -0.165883 6 C px + + Vector 25 Occ=2.000000D+00 E=-5.918616D-01 + MO Center= 1.2D-01, -3.1D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.194194 13 O py 58 -0.185291 7 C py + 85 -0.181363 10 O py 94 0.169741 11 C py + 48 0.153242 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.330465D-01 + MO Center= 1.1D-01, -1.1D+00, -1.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.195768 11 C py 22 0.189743 3 C py + 13 -0.187087 2 C py 85 -0.182930 10 O py + 124 -0.159157 17 H s 48 0.154117 6 C px + 6 0.153281 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.090272D-01 + MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.203762 8 O s 30 0.197612 4 C px + 57 -0.193284 7 C px 4 -0.164182 1 C py + 111 -0.164513 13 O px 12 0.161482 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989811D-01 + MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289661 12 C py 41 0.217451 5 C pz + 76 0.208537 9 O py 40 -0.196279 5 C py + 105 0.170538 12 C s 101 0.164474 12 C s + 78 -0.162210 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.859926D-01 + MO Center= 5.3D-01, -2.7D-01, -4.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.197453 4 C px 126 0.160923 18 H s + 113 0.158788 13 O pz 31 -0.157223 4 C py + 85 -0.156332 10 O py + + Vector 30 Occ=2.000000D+00 E=-4.736082D-01 + MO Center= 4.4D-01, 7.2D-01, 2.6D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.285822 9 O s 77 0.246754 9 O pz + 113 -0.217749 13 O pz 51 0.164946 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709689D-01 + MO Center= -1.2D+00, -6.4D-01, 4.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.273400 8 O s 84 0.251693 10 O px + 67 -0.210941 8 O py 87 0.211825 10 O s + 66 -0.197487 8 O px 65 0.162512 8 O s + 92 -0.157446 11 C s 57 0.150647 7 C px + + Vector 32 Occ=2.000000D+00 E=-4.605490D-01 + MO Center= 8.6D-02, 1.1D+00, 1.3D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.252512 5 C px 102 0.221510 12 C px + 75 0.167705 9 O px 69 0.159330 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.535880D-01 + MO Center= -1.4D+00, -5.2D-02, 2.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.310903 11 C pz 86 0.286528 10 O pz + 68 0.260050 8 O pz 90 0.181591 10 O pz + 99 0.171722 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503650D-01 + MO Center= 5.7D-01, -9.0D-01, -3.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.236234 1 C py 12 0.220348 2 C px + 13 0.198627 2 C py 122 0.192738 16 H s + 49 -0.169190 6 C py 120 -0.167626 15 H s + 3 0.166632 1 C px 123 0.150077 16 H s + + Vector 35 Occ=2.000000D+00 E=-4.186333D-01 + MO Center= 5.0D-01, 2.8D+00, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.339304 5 C pz 130 0.262193 20 H s + 40 0.213445 5 C py 131 0.213000 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091916D-01 + MO Center= 5.1D-01, 6.0D-03, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275409 9 O pz 104 -0.202450 12 C pz + 113 0.192957 13 O pz 22 0.188978 3 C py + 81 0.153331 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.032857D-01 + MO Center= -1.2D+00, 2.5D-01, -1.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.282538 8 O px 84 0.283926 10 O px + 85 0.190830 10 O py 87 0.182396 10 O s + 97 0.182406 11 C px 53 -0.179844 6 C py + 70 0.170922 8 O px 51 -0.162785 6 C s + 52 0.155001 6 C px 93 -0.154171 11 C px + + Vector 38 Occ=2.000000D+00 E=-3.937618D-01 + MO Center= 7.2D-01, 4.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.244589 13 O px 39 -0.242295 5 C px + 21 -0.219032 3 C px 30 0.196823 4 C px + 3 0.188395 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.826514D-01 + MO Center= 6.0D-01, -1.3D+00, -2.4D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212644 4 C py 4 0.197209 1 C py + 22 -0.185601 3 C py 23 0.170781 3 C pz + 14 0.166952 2 C pz 13 -0.157626 2 C py + 124 0.157279 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.699481D-01 + MO Center= 2.9D-01, 3.1D-01, 2.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295094 9 O px 102 0.197669 12 C px + 79 0.187397 9 O px 57 -0.182955 7 C px + 30 -0.170422 4 C px 3 -0.165671 1 C px + 21 0.163811 3 C px 39 -0.162319 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.641249D-01 + MO Center= 6.3D-01, -5.9D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.274731 13 O pz 117 0.189266 13 O pz + 5 -0.185340 1 C pz 32 -0.186115 4 C pz + 112 -0.169987 13 O py 49 -0.155898 6 C py + 77 0.151518 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.236431D-01 + MO Center= -2.0D+00, 3.3D-02, -4.9D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.457916 10 O pz 68 -0.383834 8 O pz + 90 0.357759 10 O pz 72 -0.271483 8 O pz + + Vector 43 Occ=2.000000D+00 E=-3.113535D-01 + MO Center= 5.0D-01, 9.7D-01, 1.0D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.479820 13 O px 115 0.357244 13 O px + 75 -0.355115 9 O px 79 -0.255388 9 O px + + Vector 44 Occ=2.000000D+00 E=-2.880470D-01 + MO Center= -1.5D+00, -3.0D-02, 4.3D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.407172 8 O py 76 -0.318614 9 O py + 66 -0.270584 8 O px 71 0.269069 8 O py + 51 0.230874 6 C s 80 -0.205501 9 O py + 85 0.196265 10 O py 98 0.190160 11 C py + 89 0.187992 10 O py 52 -0.170575 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.852768D-01 + MO Center= -3.9D-01, 7.3D-01, 7.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.457907 9 O py 80 0.296069 9 O py + 67 0.276124 8 O py 42 -0.193904 5 C s + 66 -0.189208 8 O px 71 0.185434 8 O py + 114 0.179560 13 O s 51 0.158498 6 C s + + Vector 46 Occ=2.000000D+00 E=-2.736882D-01 + MO Center= 3.8D-01, -1.5D+00, -4.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317155 6 C pz 32 -0.289279 4 C pz + 14 -0.248361 2 C pz 5 0.239945 1 C pz + 54 0.233481 6 C pz 68 -0.221205 8 O pz + 36 -0.205429 4 C pz 18 -0.173828 2 C pz + 72 -0.162114 8 O pz 9 0.156090 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.620849D-01 + MO Center= 7.3D-01, -9.0D-01, -1.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294291 3 C pz 59 -0.290366 7 C pz + 113 0.243607 13 O pz 14 -0.216438 2 C pz + 27 0.212476 3 C pz 117 0.200284 13 O pz + 5 0.192688 1 C pz 63 -0.175107 7 C pz + 76 0.167608 9 O py 18 -0.164471 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.454670D-02 + MO Center= -4.3D-01, -1.1D+00, -2.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.330707 11 C pz 36 0.321664 4 C pz + 54 0.281847 6 C pz 32 0.277932 4 C pz + 68 -0.274808 8 O pz 72 -0.264352 8 O pz + 9 -0.251972 1 C pz 99 0.246481 11 C pz + 59 -0.231303 7 C pz 63 -0.228467 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.861958D-02 + MO Center= 8.0D-01, -8.8D-01, 2.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.389663 2 C pz 9 0.383344 1 C pz + 27 -0.358058 3 C pz 63 -0.327120 7 C pz + 59 -0.306648 7 C pz 14 0.295390 2 C pz + 5 0.290952 1 C pz 23 -0.268492 3 C pz + 102 0.234769 12 C px 106 0.214092 12 C px + + Vector 50 Occ=0.000000D+00 E=-7.842407D-03 + MO Center= 6.0D-01, 1.5D+00, 3.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.516051 12 C px 106 0.434796 12 C px + 79 -0.365902 9 O px 75 -0.362131 9 O px + 129 0.320689 19 H s 133 -0.307441 21 H s + 15 0.220095 2 C s 61 -0.213991 7 C px + 111 -0.207856 13 O px 51 -0.194051 6 C s + + Vector 51 Occ=0.000000D+00 E= 3.928761D-02 + MO Center= -2.8D-01, -1.2D+00, -2.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453999 4 C pz 95 -0.445521 11 C pz + 99 -0.429020 11 C pz 27 -0.334537 3 C pz + 54 0.316911 6 C pz 18 -0.307653 2 C pz + 32 0.291561 4 C pz 72 0.275392 8 O pz + 50 0.258338 6 C pz 68 0.253071 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.004697D-02 + MO Center= -2.6D+00, 1.0D+00, -1.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.328443 14 H s 87 -0.827512 10 O s + 96 0.510139 11 C s 88 0.443575 10 O px + 52 0.436527 6 C px 60 -0.386195 7 C s + 42 -0.330626 5 C s 129 0.324036 19 H s + 51 -0.275087 6 C s 84 0.276398 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.509715D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.978285 18 H s 123 0.847935 16 H s + 33 -0.809444 4 C s 125 0.745724 17 H s + 24 -0.663335 3 C s 42 0.508600 5 C s + 15 -0.504195 2 C s 121 0.489076 15 H s + 114 0.442293 13 O s 6 -0.436054 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.093620D-01 + MO Center= 6.8D-01, 3.0D+00, -4.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.148267 5 C s 133 -1.177492 21 H s + 131 -0.946739 20 H s 129 -0.848225 19 H s + 105 -0.678109 12 C s 114 0.450557 13 O s + 123 -0.439674 16 H s 125 -0.329354 17 H s + 119 0.325897 14 H s 62 -0.302275 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.285094D-01 + MO Center= 8.1D-01, 7.3D-02, -1.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.065881 17 H s 24 -0.749943 3 C s + 133 -0.735876 21 H s 45 -0.706788 5 C pz + 129 -0.691927 19 H s 131 0.633190 20 H s + 114 -0.583278 13 O s 26 0.513997 3 C py + 127 0.476906 18 H s 123 -0.466147 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.405668D-01 + MO Center= 9.8D-01, -1.0D+00, -1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.238348 16 H s 24 0.975910 3 C s + 121 -0.917351 15 H s 15 -0.899582 2 C s + 125 -0.817306 17 H s 129 -0.633745 19 H s + 33 -0.606283 4 C s 127 0.579823 18 H s + 6 0.575598 1 C s 7 -0.568275 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.500550D-01 + MO Center= 4.4D-01, -7.9D-01, -3.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.742727 12 C s 131 -0.594533 20 H s + 127 -0.522117 18 H s 54 0.517915 6 C pz + 33 0.506268 4 C s 9 -0.474142 1 C pz + 44 0.459437 5 C py 27 0.417197 3 C pz + 121 0.392619 15 H s 36 -0.387031 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.601194D-01 + MO Center= 6.0D-01, 1.4D+00, 8.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.385561 20 H s 6 -0.745048 1 C s + 133 -0.727903 21 H s 121 0.711412 15 H s + 44 -0.702174 5 C py 127 -0.697008 18 H s + 96 0.641133 11 C s 45 -0.633402 5 C pz + 15 -0.531549 2 C s 105 -0.513224 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.656173D-01 + MO Center= 1.6D+00, 2.8D-03, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.406978 18 H s 129 1.052112 19 H s + 123 -0.988469 16 H s 16 0.917790 2 C px + 34 -0.910614 4 C px 33 -0.902664 4 C s + 43 0.830232 5 C px 6 0.786613 1 C s + 125 -0.724873 17 H s 133 -0.722546 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.727064D-01 + MO Center= 1.0D+00, 1.7D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.130223 19 H s 133 -1.081736 21 H s + 123 0.981067 16 H s 43 0.966906 5 C px + 127 -0.735386 18 H s 16 -0.694824 2 C px + 125 0.596431 17 H s 34 0.560577 4 C px + 62 0.556691 7 C py 105 0.534727 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.840309D-01 + MO Center= -4.9D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.464603 15 H s 125 -1.114478 17 H s + 15 -1.049038 2 C s 60 0.982983 7 C s + 105 0.978154 12 C s 24 0.906938 3 C s + 8 0.794155 1 C py 26 -0.764666 3 C py + 7 0.695841 1 C px 35 0.668149 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.153001D-01 + MO Center= -1.1D+00, -1.6D-01, -7.1D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.067885 11 C s 6 1.219955 1 C s + 105 0.980415 12 C s 52 0.854549 6 C px + 33 -0.791998 4 C s 121 -0.756872 15 H s + 51 -0.657091 6 C s 89 0.613775 10 O py + 87 -0.565888 10 O s 25 0.500850 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.295978D-01 + MO Center= 1.9D-01, 1.5D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.061068 12 C s 42 -1.330508 5 C s + 44 1.045521 5 C py 24 -0.855501 3 C s + 96 -0.832005 11 C s 45 -0.778253 5 C pz + 107 0.746628 12 C py 15 0.599248 2 C s + 60 -0.572711 7 C s 116 -0.511050 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.395120D-01 + MO Center= 1.3D-01, -7.5D-01, -8.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.180699 7 C s 33 -1.066316 4 C s + 51 -1.015370 6 C s 16 0.980512 2 C px + 26 0.955153 3 C py 125 0.835978 17 H s + 17 -0.699410 2 C py 62 -0.679100 7 C py + 98 -0.666626 11 C py 69 -0.603764 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.687492D-01 + MO Center= 4.3D-01, 1.1D+00, 7.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.550727 12 C py 42 -1.438462 5 C s + 44 1.004474 5 C py 53 0.766171 6 C py + 78 0.751391 9 O s 6 0.744904 1 C s + 24 0.708307 3 C s 8 0.654958 1 C py + 108 -0.630796 12 C pz 123 0.613418 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.801416D-01 + MO Center= 2.2D-02, -1.2D+00, 4.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.995390 4 C s 6 -1.476795 1 C s + 25 -1.386071 3 C px 96 1.126016 11 C s + 17 1.019039 2 C py 34 -0.993736 4 C px + 69 -0.869898 8 O s 51 0.830058 6 C s + 97 -0.832220 11 C px 7 -0.629831 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.119526D-01 + MO Center= 7.7D-01, -5.3D-01, 2.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.397796 3 C s 108 1.452806 12 C pz + 7 -1.379868 1 C px 78 -1.263983 9 O s + 35 1.120869 4 C py 26 1.043184 3 C py + 15 -0.981543 2 C s 53 0.963951 6 C py + 17 0.931484 2 C py 8 0.920551 1 C py + + Vector 68 Occ=0.000000D+00 E= 3.181868D-01 + MO Center= 4.9D-01, -1.0D+00, 1.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.402169 2 C s 35 -1.390720 4 C py + 97 -1.283560 11 C px 6 1.260570 1 C s + 8 1.152724 1 C py 16 -1.058845 2 C px + 51 -1.021362 6 C s 53 1.019353 6 C py + 61 -1.021101 7 C px 52 -1.006203 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.376120D-01 + MO Center= 4.4D-01, 4.0D-01, 2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.138399 7 C s 108 1.964096 12 C pz + 53 -1.462671 6 C py 8 -1.432228 1 C py + 51 1.380129 6 C s 78 -1.319397 9 O s + 24 -1.105674 3 C s 6 -0.961203 1 C s + 116 0.935799 13 O py 17 -0.859545 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594372D-01 + MO Center= -3.3D-01, -7.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.930265 6 C s 97 -1.938527 11 C px + 33 -1.666942 4 C s 52 -1.498283 6 C px + 17 -1.438019 2 C py 96 -1.433316 11 C s + 61 1.133173 7 C px 53 0.736407 6 C py + 60 0.721267 7 C s 16 0.677150 2 C px + + Vector 71 Occ=0.000000D+00 E= 3.917228D-01 + MO Center= 1.1D-01, -1.2D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.292355 1 C s 60 -2.183633 7 C s + 51 2.021816 6 C s 25 2.011209 3 C px + 98 -1.400964 11 C py 69 -1.314488 8 O s + 35 1.248963 4 C py 61 1.216733 7 C px + 52 1.201331 6 C px 53 1.140294 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.920801D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.422402 1 C s 15 -2.296825 2 C s + 53 2.204355 6 C py 24 -1.997415 3 C s + 33 1.983303 4 C s 8 1.650987 1 C py + 16 1.649494 2 C px 62 -1.626944 7 C py + 34 -1.614451 4 C px 26 -1.487313 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.978612D-01 + MO Center= 1.3D-01, -2.9D-01, 2.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.216535 6 C py 61 1.906400 7 C px + 6 1.852678 1 C s 15 -1.746286 2 C s + 8 1.693905 1 C py 34 -1.569157 4 C px + 24 -1.544808 3 C s 16 1.494677 2 C px + 33 1.388778 4 C s 26 -1.232693 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.081668D-01 + MO Center= 3.9D-01, 2.4D-01, 1.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.632145 1 C s 15 -1.469747 2 C s + 33 1.467594 4 C s 24 -1.365841 3 C s + 52 -1.279119 6 C px 60 1.163895 7 C s + 7 1.050932 1 C px 26 -1.050537 3 C py + 62 -1.047825 7 C py 35 0.881959 4 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=262668288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 501 4 0 2000 2000 + data(b): 2.63e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03974721 y = -0.02768687 z = 0.07795671 + + moments of inertia (a.u.) + ------------------ + 2478.390995130101 16.646836279507 36.839792936774 + 16.646836279507 1624.925860637428 -44.646760437121 + 36.839792936774 -44.646760437121 3706.585011859338 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.673603 0.205523 0.205523 0.262556 + 1 0 1 0 0.253232 0.052137 0.052137 0.148958 + 1 0 0 1 -0.777250 -3.195906 -3.195906 5.614561 + + 2 2 0 0 -51.715539 -409.625489 -409.625489 767.535439 + 2 1 1 0 -6.570849 6.936185 6.936185 -20.443219 + 2 1 0 1 -0.213713 11.276373 11.276373 -22.766459 + 2 0 2 0 -45.063848 -660.869930 -660.869930 1276.676012 + 2 0 1 1 -2.994824 -6.494231 -6.494231 9.993639 + 2 0 0 2 -60.363137 -82.365722 -82.365722 104.368307 + + + Parallel integral file used 501 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.640707 -4.396659 0.344346 0.000979 -0.001194 -0.000196 + 2 C 3.695401 -1.581865 -0.663338 0.000091 0.000987 0.000245 + 3 C 1.704298 -5.587387 0.304545 -0.000307 0.000232 -0.000128 + 4 C 3.883991 -4.174329 -0.203811 -0.000272 -0.000493 0.000326 + 5 C 0.959905 6.588828 -0.539805 0.000148 -0.000744 0.000051 + 6 C -0.881956 -1.782092 -0.114221 -0.002351 0.001381 -0.000403 + 7 C 1.340535 -0.400046 -0.618104 0.003382 0.001387 -0.000669 + 8 O -5.370124 -2.070701 0.502816 -0.000526 -0.000904 0.000890 + 9 O 1.103232 3.522913 2.914819 -0.000359 0.000203 0.000328 + 10 O -3.730967 1.776097 -0.496388 -0.000179 0.000490 0.000047 + 11 C -3.483647 -0.772535 -0.001339 0.001027 -0.000727 -0.000823 + 12 C 1.114026 4.032268 0.655573 0.001971 0.000223 -0.000759 + 13 O 1.289757 2.183596 -1.237669 -0.002421 -0.001458 0.001306 + 14 H -5.525003 2.232519 -0.355585 -0.000338 -0.000018 -0.000226 + 15 H -2.360258 -5.437423 0.736897 -0.000622 0.000652 0.000015 + 16 H 5.345520 -0.443703 -1.076306 -0.000394 0.000237 -0.000165 + 17 H 1.836392 -7.598801 0.669728 -0.000042 0.000135 0.000107 + 18 H 5.722447 -5.080040 -0.242530 0.000002 0.000160 -0.000089 + 19 H -0.671821 6.647003 -1.806911 0.000497 -0.000443 -0.000208 + 20 H 0.785595 8.028488 0.923550 -0.000001 0.000001 0.000372 + 21 H 2.643413 6.948579 -1.685991 -0.000284 -0.000107 -0.000022 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.39 | + ---------------------------------------- + | WALL | 0.07 | 17.39 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -648.49531362 -2.6D-04 0.00250 0.00051 0.03864 0.12690 512.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39189 -0.00039 + 2 Stretch 1 6 1.41048 0.00007 + 3 Stretch 1 15 1.08373 0.00019 + 4 Stretch 2 4 1.39683 0.00042 + 5 Stretch 2 7 1.39447 -0.00100 + 6 Stretch 2 16 1.08305 -0.00015 + 7 Stretch 3 4 1.40069 0.00016 + 8 Stretch 3 17 1.08405 -0.00012 + 9 Stretch 4 18 1.08471 -0.00007 + 10 Stretch 5 12 1.49568 -0.00127 + 11 Stretch 5 19 1.09368 -0.00028 + 12 Stretch 5 20 1.09021 0.00027 + 13 Stretch 5 21 1.09443 -0.00024 + 14 Stretch 6 7 1.41038 0.00165 + 15 Stretch 6 11 1.47798 -0.00041 + 16 Stretch 7 13 1.40622 -0.00250 + 17 Stretch 8 11 1.24083 0.00112 + 18 Stretch 9 12 1.22556 0.00028 + 19 Stretch 10 11 1.38010 0.00054 + 20 Stretch 10 14 0.98243 0.00031 + 21 Stretch 12 13 1.40335 -0.00090 + 22 Bend 1 3 4 119.69594 0.00015 + 23 Bend 1 3 17 119.95229 -0.00010 + 24 Bend 1 6 7 117.75594 -0.00059 + 25 Bend 1 6 11 115.58977 -0.00113 + 26 Bend 2 4 3 119.92801 0.00018 + 27 Bend 2 4 18 119.65312 -0.00018 + 28 Bend 2 7 6 121.05570 0.00009 + 29 Bend 2 7 13 116.68650 -0.00051 + 30 Bend 3 1 6 121.47665 0.00020 + 31 Bend 3 1 15 121.42700 0.00038 + 32 Bend 3 4 18 120.41886 -0.00000 + 33 Bend 4 2 7 120.08767 -0.00003 + 34 Bend 4 2 16 121.58037 0.00025 + 35 Bend 4 3 17 120.35166 -0.00005 + 36 Bend 5 12 9 127.67976 0.00010 + 37 Bend 5 12 13 109.40372 -0.00057 + 38 Bend 6 1 15 117.09587 -0.00057 + 39 Bend 6 7 13 122.16133 0.00042 + 40 Bend 6 11 8 123.91756 -0.00065 + 41 Bend 6 11 10 115.71502 0.00066 + 42 Bend 7 2 16 118.32986 -0.00022 + 43 Bend 7 6 11 126.65379 0.00172 + 44 Bend 7 13 12 120.83560 0.00042 + 45 Bend 8 11 10 120.36733 -0.00001 + 46 Bend 9 12 13 122.91628 0.00047 + 47 Bend 11 10 14 108.51124 -0.00004 + 48 Bend 12 5 19 109.13562 -0.00020 + 49 Bend 12 5 20 109.65064 -0.00011 + 50 Bend 12 5 21 110.32462 0.00003 + 51 Bend 19 5 20 110.42663 0.00025 + 52 Bend 19 5 21 107.33723 -0.00008 + 53 Bend 20 5 21 109.93579 0.00010 + 54 Torsion 1 3 4 2 0.10534 0.00003 + 55 Torsion 1 3 4 18 -179.92671 0.00003 + 56 Torsion 1 6 7 2 0.06500 0.00008 + 57 Torsion 1 6 7 13 176.37454 0.00011 + 58 Torsion 1 6 11 8 1.28233 0.00025 + 59 Torsion 1 6 11 10 -178.82204 0.00016 + 60 Torsion 2 4 3 17 -179.77695 0.00003 + 61 Torsion 2 7 6 11 179.79452 0.00010 + 62 Torsion 2 7 13 12 -101.57258 0.00076 + 63 Torsion 3 1 6 7 0.00154 -0.00002 + 64 Torsion 3 1 6 11 -179.75786 -0.00005 + 65 Torsion 3 4 2 7 -0.04007 0.00002 + 66 Torsion 3 4 2 16 -179.50445 -0.00000 + 67 Torsion 4 2 7 6 -0.04627 -0.00008 + 68 Torsion 4 2 7 13 -176.54987 -0.00014 + 69 Torsion 4 3 1 6 -0.08627 -0.00003 + 70 Torsion 4 3 1 15 -179.82859 -0.00002 + 71 Torsion 5 12 13 7 -177.02649 -0.00030 + 72 Torsion 6 1 3 17 179.79649 -0.00003 + 73 Torsion 6 7 2 16 179.43535 -0.00005 + 74 Torsion 6 7 13 12 81.96563 0.00071 + 75 Torsion 6 11 10 14 -179.57196 -0.00008 + 76 Torsion 7 2 4 18 179.99173 0.00002 + 77 Torsion 7 6 1 15 179.75455 -0.00003 + 78 Torsion 7 6 11 8 -178.45228 0.00023 + 79 Torsion 7 6 11 10 1.44335 0.00014 + 80 Torsion 7 13 12 9 3.13851 -0.00039 + 81 Torsion 8 11 10 14 0.32766 -0.00017 + 82 Torsion 9 12 5 19 -122.36103 -0.00012 + 83 Torsion 9 12 5 20 -1.28574 -0.00000 + 84 Torsion 9 12 5 21 119.93610 0.00008 + 85 Torsion 11 6 1 15 -0.00485 -0.00006 + 86 Torsion 11 6 7 13 -3.89594 0.00013 + 87 Torsion 13 7 2 16 2.93174 -0.00011 + 88 Torsion 13 12 5 19 57.81399 -0.00022 + 89 Torsion 13 12 5 20 178.88928 -0.00010 + 90 Torsion 13 12 5 21 -59.88888 -0.00003 + 91 Torsion 15 1 3 17 0.05418 -0.00002 + 92 Torsion 16 2 4 18 0.52735 -0.00001 + 93 Torsion 17 3 4 18 0.19100 0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 505.9 + Time prior to 1st pass: 505.9 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.948D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66307 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4943537501 -1.43D+03 7.04D-04 4.10D-03 524.2 + d= 0,ls=0.0,diis 2 -648.4954045998 -1.05D-03 1.45D-04 6.75D-05 530.6 + d= 0,ls=0.0,diis 3 -648.4954043563 2.43D-07 7.88D-05 1.21D-04 537.0 + d= 0,ls=0.0,diis 4 -648.4954179703 -1.36D-05 2.18D-05 1.01D-05 543.4 + d= 0,ls=0.0,diis 5 -648.4954188166 -8.46D-07 9.06D-06 2.22D-06 549.8 + + + Total DFT energy = -648.495418816610 + One electron energy = -2425.807171586792 + Coulomb energy = 1086.198115453147 + Exchange-Corr. energy = -86.120843781633 + Nuclear repulsion energy = 777.234481098668 + + Numeric. integr. density = 94.000003384234 + + Total iterative time = 43.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019879D+01 + MO Center= 4.9D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122629D+00 + MO Center= -1.4D+00, 5.1D-01, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.314332 10 O s 83 0.293601 10 O s + 114 0.210442 13 O s 92 0.204645 11 C s + 65 0.192793 8 O s 69 0.178234 8 O s + 110 0.175552 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114061D+00 + MO Center= -1.6D-01, 1.1D+00, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.314053 13 O s 110 0.280628 13 O s + 74 0.208636 9 O s 78 0.202828 9 O s + 101 0.199658 12 C s 87 -0.190324 10 O s + 83 -0.175086 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040035D+00 + MO Center= 5.8D-01, 1.6D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.351643 9 O s 114 -0.349939 13 O s + 78 0.347731 9 O s 110 -0.277247 13 O s + 104 0.218703 12 C pz 73 -0.159196 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029190D+00 + MO Center= -2.3D+00, -2.5D-01, 4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.378158 8 O s 65 0.351998 8 O s + 87 -0.349892 10 O s 83 -0.295430 10 O s + 94 -0.185609 11 C py 64 -0.161255 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822128D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.200905 6 C s 2 0.179339 1 C s + 56 0.172249 7 C s 11 0.169527 2 C s + 20 0.167487 3 C s 29 0.168254 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.925071D-01 + MO Center= 5.8D-01, -7.2D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.223747 4 C s 47 -0.217299 6 C s + 20 0.169425 3 C s 33 0.159978 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858803D-01 + MO Center= 5.2D-01, 7.6D-02, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.196312 1 C s 11 -0.194406 2 C s + 38 0.178755 5 C s 42 0.160013 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.515464D-01 + MO Center= 6.5D-01, 7.5D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.260527 5 C s 42 0.238985 5 C s + 20 -0.185998 3 C s 11 0.156218 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.832369D-01 + MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209000 11 C s 29 0.192933 4 C s + 96 0.172972 11 C s 84 0.168433 10 O px + 85 -0.162503 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.482707D-01 + MO Center= 5.5D-01, -1.6D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.261026 13 O py 20 -0.171928 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.127015D-01 + MO Center= 6.7D-02, -7.0D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215256 7 C px 85 -0.187044 10 O py + 48 -0.166403 6 C px 11 0.150013 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914174D-01 + MO Center= 1.3D-01, -3.0D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.195143 13 O py 58 -0.184970 7 C py + 85 -0.183488 10 O py 94 0.170963 11 C py + 48 0.152864 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.328151D-01 + MO Center= 1.2D-01, -1.1D+00, -1.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.198098 11 C py 22 0.191824 3 C py + 13 -0.187173 2 C py 85 -0.185596 10 O py + 124 -0.159749 17 H s 48 0.153099 6 C px + 6 0.150723 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.092522D-01 + MO Center= 2.8D-01, -7.5D-01, -2.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210406 8 O s 30 0.195229 4 C px + 57 -0.192411 7 C px 111 -0.166995 13 O px + 4 -0.164633 1 C py 12 0.159650 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989197D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.290096 12 C py 41 0.217498 5 C pz + 76 0.209053 9 O py 40 -0.198055 5 C py + 105 0.171611 12 C s 101 0.166124 12 C s + 78 -0.164258 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863054D-01 + MO Center= 5.0D-01, -2.9D-01, -5.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202100 4 C px 126 0.161303 18 H s + 85 -0.158014 10 O py 113 0.155559 13 O pz + 31 -0.153799 4 C py 51 0.154188 6 C s + 97 -0.153190 11 C px + + Vector 30 Occ=2.000000D+00 E=-4.734170D-01 + MO Center= 3.6D-01, 6.6D-01, 2.4D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.280124 9 O s 77 0.242258 9 O pz + 113 -0.215604 13 O pz 51 0.165797 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.707076D-01 + MO Center= -9.9D-01, -5.9D-01, 6.0D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.257041 8 O s 84 0.240076 10 O px + 87 0.202047 10 O s 66 -0.197106 8 O px + 67 -0.193294 8 O py 31 -0.157621 4 C py + 65 0.155689 8 O s 92 -0.152506 11 C s + 21 0.151544 3 C px + + Vector 32 Occ=2.000000D+00 E=-4.600667D-01 + MO Center= -7.4D-02, 1.1D+00, 2.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.245592 5 C px 102 0.217447 12 C px + 69 0.168681 8 O s 75 0.168050 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.533656D-01 + MO Center= -1.3D+00, -2.5D-02, 2.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.301397 11 C pz 86 0.279680 10 O pz + 68 0.255945 8 O pz 90 0.177442 10 O pz + 99 0.167453 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501692D-01 + MO Center= 5.7D-01, -8.8D-01, -3.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234662 1 C py 12 0.220740 2 C px + 13 0.196903 2 C py 122 0.191999 16 H s + 49 -0.169668 6 C py 3 0.167623 1 C px + 120 -0.167514 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.190474D-01 + MO Center= 4.8D-01, 2.7D+00, 1.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.335510 5 C pz 130 0.262393 20 H s + 40 0.215861 5 C py 131 0.213048 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091049D-01 + MO Center= 5.0D-01, 2.5D-02, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.278052 9 O pz 104 -0.202359 12 C pz + 113 0.192189 13 O pz 22 0.186052 3 C py + 81 0.155048 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036663D-01 + MO Center= -1.1D+00, 3.5D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.282255 8 O px 84 0.282582 10 O px + 85 0.182611 10 O py 53 -0.179720 6 C py + 87 0.178987 10 O s 97 0.177088 11 C px + 70 0.170672 8 O px 51 -0.162362 6 C s + 93 -0.158934 11 C px 88 0.152195 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934144D-01 + MO Center= 7.5D-01, 3.4D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.241435 13 O px 39 -0.233621 5 C px + 21 -0.224123 3 C px 30 0.204357 4 C px + 3 0.193280 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825422D-01 + MO Center= 6.1D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.212639 4 C py 4 0.197092 1 C py + 22 -0.187181 3 C py 23 0.170837 3 C pz + 14 0.166804 2 C pz 13 -0.158600 2 C py + 124 0.157784 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.692193D-01 + MO Center= 2.7D-01, 3.9D-01, 2.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.299979 9 O px 102 0.201448 12 C px + 79 0.190207 9 O px 57 -0.179866 7 C px + 30 -0.164311 4 C px 39 -0.163417 5 C px + 3 -0.159752 1 C px 21 0.157328 3 C px + + Vector 41 Occ=2.000000D+00 E=-3.643033D-01 + MO Center= 6.4D-01, -6.0D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275309 13 O pz 117 0.189789 13 O pz + 5 -0.184185 1 C pz 32 -0.184958 4 C pz + 112 -0.167479 13 O py 49 -0.155656 6 C py + 77 0.152118 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.239606D-01 + MO Center= -1.9D+00, 6.9D-02, -3.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.450002 10 O pz 68 -0.382236 8 O pz + 90 0.352456 10 O pz 72 -0.270053 8 O pz + 111 0.153886 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.111160D-01 + MO Center= 4.5D-01, 9.3D-01, 9.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.470915 13 O px 75 -0.350612 9 O px + 115 0.350018 13 O px 79 -0.251388 9 O px + 86 -0.164015 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.879552D-01 + MO Center= -1.7D+00, -1.2D-01, 3.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.424781 8 O py 76 -0.295012 9 O py + 71 0.280697 8 O py 66 -0.273199 8 O px + 51 0.239281 6 C s 85 0.201330 10 O py + 98 0.196533 11 C py 89 0.193124 10 O py + 80 -0.190263 9 O py 52 -0.172321 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.848872D-01 + MO Center= -2.7D-01, 8.4D-01, 7.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.472090 9 O py 80 0.305371 9 O py + 67 0.258398 8 O py 42 -0.197707 5 C s + 114 0.185679 13 O s 71 0.173715 8 O py + 66 -0.172030 8 O px 107 0.150921 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.736425D-01 + MO Center= 3.8D-01, -1.5D+00, -4.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318428 6 C pz 32 -0.290758 4 C pz + 14 -0.245745 2 C pz 5 0.237418 1 C pz + 54 0.234552 6 C pz 68 -0.221682 8 O pz + 36 -0.206544 4 C pz 18 -0.171660 2 C pz + 72 -0.162516 8 O pz 9 0.154517 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.618745D-01 + MO Center= 7.3D-01, -9.0D-01, -1.9D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293159 3 C pz 59 -0.288597 7 C pz + 113 0.244104 13 O pz 14 -0.218978 2 C pz + 27 0.211770 3 C pz 117 0.200823 13 O pz + 5 0.195154 1 C pz 63 -0.174655 7 C pz + 76 0.167895 9 O py 18 -0.166128 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.442778D-02 + MO Center= -4.3D-01, -1.1D+00, -2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331753 11 C pz 36 0.321591 4 C pz + 54 0.282583 6 C pz 32 0.277697 4 C pz + 68 -0.275810 8 O pz 72 -0.265236 8 O pz + 9 -0.251357 1 C pz 99 0.246677 11 C pz + 59 -0.230888 7 C pz 63 -0.227808 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.885830D-02 + MO Center= 8.0D-01, -8.8D-01, 2.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.389636 2 C pz 9 0.383613 1 C pz + 27 -0.357731 3 C pz 63 -0.325635 7 C pz + 59 -0.305288 7 C pz 14 0.295738 2 C pz + 5 0.291134 1 C pz 23 -0.268422 3 C pz + 102 0.238769 12 C px 106 0.216446 12 C px + + Vector 50 Occ=0.000000D+00 E=-7.107357D-03 + MO Center= 5.8D-01, 1.4D+00, 3.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.513395 12 C px 106 0.433084 12 C px + 79 -0.364499 9 O px 75 -0.360187 9 O px + 129 0.323457 19 H s 133 -0.305073 21 H s + 15 0.220611 2 C s 61 -0.213901 7 C px + 111 -0.206609 13 O px 27 0.195220 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.949669D-02 + MO Center= -2.7D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454534 4 C pz 95 -0.446965 11 C pz + 99 -0.430273 11 C pz 27 -0.333704 3 C pz + 54 0.316772 6 C pz 18 -0.308242 2 C pz + 32 0.291655 4 C pz 72 0.275822 8 O pz + 50 0.258780 6 C pz 68 0.253660 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.980989D-02 + MO Center= -2.6D+00, 1.0D+00, -1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.328569 14 H s 87 -0.824478 10 O s + 96 0.502757 11 C s 88 0.442796 10 O px + 52 0.434657 6 C px 60 -0.381801 7 C s + 42 -0.341974 5 C s 129 0.330308 19 H s + 84 0.277062 10 O px 51 -0.272989 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.482640D-02 + MO Center= 1.4D+00, -1.3D+00, -1.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.976144 18 H s 123 0.838252 16 H s + 33 -0.806734 4 C s 125 0.744693 17 H s + 24 -0.665131 3 C s 42 0.524045 5 C s + 15 -0.493827 2 C s 121 0.494070 15 H s + 114 0.446706 13 O s 6 -0.436433 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.097039D-01 + MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.141239 5 C s 133 -1.166559 21 H s + 131 -0.961666 20 H s 129 -0.831957 19 H s + 105 -0.662401 12 C s 114 0.452249 13 O s + 123 -0.429285 16 H s 125 -0.352588 17 H s + 119 0.335715 14 H s 62 -0.305150 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.283042D-01 + MO Center= 7.9D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.050283 17 H s 133 -0.756763 21 H s + 24 -0.736394 3 C s 45 -0.715547 5 C pz + 129 -0.719112 19 H s 131 0.615006 20 H s + 114 -0.582565 13 O s 26 0.505422 3 C py + 127 0.468603 18 H s 123 -0.449922 16 H s + + Vector 56 Occ=0.000000D+00 E= 1.405800D-01 + MO Center= 1.0D+00, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.249525 16 H s 24 0.981033 3 C s + 121 -0.931103 15 H s 15 -0.903727 2 C s + 125 -0.824478 17 H s 33 -0.616403 4 C s + 129 -0.616813 19 H s 127 0.588584 18 H s + 6 0.583689 1 C s 7 -0.573369 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.498900D-01 + MO Center= 4.4D-01, -9.3D-01, -4.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.725483 12 C s 127 -0.534668 18 H s + 54 0.522144 6 C pz 33 0.509225 4 C s + 131 -0.500773 20 H s 9 -0.480552 1 C pz + 27 0.426683 3 C pz 44 0.417792 5 C py + 121 0.407043 15 H s 36 -0.392793 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.600947D-01 + MO Center= 5.9D-01, 1.5D+00, 8.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.405565 20 H s 133 -0.773176 21 H s + 6 -0.724416 1 C s 44 -0.706925 5 C py + 121 0.698587 15 H s 127 -0.655032 18 H s + 45 -0.634306 5 C pz 96 0.613199 11 C s + 15 -0.533994 2 C s 105 -0.529786 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.657561D-01 + MO Center= 1.6D+00, -1.2D-02, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.409482 18 H s 129 1.044785 19 H s + 123 -1.006581 16 H s 16 0.912451 2 C px + 34 -0.911322 4 C px 33 -0.905539 4 C s + 43 0.821917 5 C px 6 0.811494 1 C s + 133 -0.715828 21 H s 125 -0.692065 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.725147D-01 + MO Center= 9.8D-01, 1.7D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.139941 19 H s 133 -1.051054 21 H s + 123 0.973673 16 H s 43 0.945603 5 C px + 127 -0.738938 18 H s 16 -0.693539 2 C px + 125 0.610751 17 H s 34 0.561516 4 C px + 62 0.559293 7 C py 105 0.544568 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.832918D-01 + MO Center= -3.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.458272 15 H s 125 -1.124970 17 H s + 15 -1.056734 2 C s 60 0.989897 7 C s + 105 0.964845 12 C s 24 0.912184 3 C s + 8 0.799299 1 C py 26 -0.772803 3 C py + 7 0.694676 1 C px 35 0.673525 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.152005D-01 + MO Center= -1.1D+00, -1.3D-01, -2.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.069268 11 C s 6 1.197489 1 C s + 105 0.994262 12 C s 52 0.849153 6 C px + 33 -0.785006 4 C s 121 -0.740822 15 H s + 51 -0.635079 6 C s 89 0.617129 10 O py + 87 -0.569088 10 O s 25 0.497670 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.292847D-01 + MO Center= 1.7D-01, 1.5D+00, -2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.045920 12 C s 42 -1.333078 5 C s + 44 1.051003 5 C py 24 -0.854357 3 C s + 96 -0.852101 11 C s 45 -0.757040 5 C pz + 107 0.745008 12 C py 15 0.594176 2 C s + 60 -0.579893 7 C s 116 -0.511532 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.404236D-01 + MO Center= 1.4D-01, -7.7D-01, -8.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.168719 7 C s 33 -1.084105 4 C s + 51 -1.021890 6 C s 16 0.979046 2 C px + 26 0.963184 3 C py 125 0.836829 17 H s + 17 -0.705983 2 C py 62 -0.698205 7 C py + 98 -0.669818 11 C py 69 -0.606350 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689012D-01 + MO Center= 4.1D-01, 1.1D+00, 7.1D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.534178 12 C py 42 -1.416128 5 C s + 44 0.994063 5 C py 6 0.778586 1 C s + 53 0.767522 6 C py 78 0.725069 9 O s + 24 0.713251 3 C s 8 0.669019 1 C py + 123 0.617120 16 H s 108 -0.604946 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.803158D-01 + MO Center= 1.9D-02, -1.1D+00, 4.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.970083 4 C s 6 -1.468254 1 C s + 25 -1.384307 3 C px 96 1.105223 11 C s + 17 1.002990 2 C py 34 -0.965614 4 C px + 69 -0.868197 8 O s 97 -0.842909 11 C px + 51 0.814544 6 C s 7 -0.636694 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122614D-01 + MO Center= 7.4D-01, -5.5D-01, 2.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.400974 3 C s 108 1.438012 12 C pz + 7 -1.370879 1 C px 78 -1.259944 9 O s + 35 1.099008 4 C py 26 1.039900 3 C py + 53 1.015617 6 C py 8 0.966719 1 C py + 15 -0.952984 2 C s 17 0.917962 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.175519D-01 + MO Center= 5.2D-01, -1.1D+00, -4.9D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.425075 2 C s 35 -1.407543 4 C py + 6 1.287095 1 C s 97 -1.275163 11 C px + 8 1.163624 1 C py 16 -1.069769 2 C px + 51 -1.044228 6 C s 53 1.040989 6 C py + 61 -1.018668 7 C px 52 -0.983015 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.372898D-01 + MO Center= 4.4D-01, 4.6D-01, 2.1D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.127583 7 C s 108 1.988691 12 C pz + 53 -1.428785 6 C py 8 -1.413838 1 C py + 51 1.377026 6 C s 78 -1.351022 9 O s + 24 -1.091211 3 C s 6 -0.932929 1 C s + 116 0.927076 13 O py 17 -0.867750 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.597195D-01 + MO Center= -3.3D-01, -7.0D-01, -9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.881195 6 C s 97 -1.928294 11 C px + 33 -1.668868 4 C s 52 -1.530465 6 C px + 96 -1.477469 11 C s 17 -1.441890 2 C py + 61 1.104160 7 C px 53 0.772363 6 C py + 60 0.717195 7 C s 98 0.715652 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.919730D-01 + MO Center= 1.1D-01, -1.2D+00, -3.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.296297 1 C s 60 -2.198222 7 C s + 51 2.074182 6 C s 25 2.005315 3 C px + 98 -1.374780 11 C py 69 -1.326443 8 O s + 35 1.243887 4 C py 61 1.220679 7 C px + 52 1.176501 6 C px 53 1.168535 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.919786D-01 + MO Center= 2.4D-01, -1.2D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.421847 1 C s 15 -2.280894 2 C s + 53 2.225362 6 C py 24 -1.995424 3 C s + 33 1.980504 4 C s 8 1.660795 1 C py + 16 1.646716 2 C px 34 -1.621523 4 C px + 62 -1.621613 7 C py 26 -1.486157 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.990309D-01 + MO Center= 2.8D-01, -4.6D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.314607 6 C py 6 2.072210 1 C s + 15 -1.929679 2 C s 61 1.876770 7 C px + 8 1.770582 1 C py 24 -1.727208 3 C s + 34 -1.693787 4 C px 16 1.587803 2 C px + 33 1.584111 4 C s 26 -1.370679 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.110386D-01 + MO Center= 2.9D-01, 2.2D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.414295 6 C px 6 -1.396848 1 C s + 33 -1.313256 4 C s 15 1.251001 2 C s + 24 1.195148 3 C s 7 -1.162559 1 C px + 60 -1.147415 7 C s 35 -1.094590 4 C py + 62 1.000052 7 C py 26 0.902800 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=263716864 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 503 4 0 2008 2008 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03747753 y = -0.02477472 z = 0.07894931 + + moments of inertia (a.u.) + ------------------ + 2479.290991187015 36.932036531586 45.471755528762 + 36.932036531586 1607.358294236744 -44.852670346660 + 45.471755528762 -44.852670346660 3694.126115618603 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683212 0.115205 0.115205 0.452803 + 1 0 1 0 0.255539 -0.072858 -0.072858 0.401256 + 1 0 0 1 -0.768123 -3.233697 -3.233697 5.699271 + + 2 2 0 0 -51.894749 -405.608626 -405.608626 759.322502 + 2 1 1 0 -6.582473 12.351561 12.351561 -31.285595 + 2 1 0 1 -0.147019 13.520081 13.520081 -27.187180 + 2 0 2 0 -44.876933 -661.729570 -661.729570 1278.582208 + 2 0 1 1 -2.991493 -6.567568 -6.567568 10.143644 + 2 0 0 2 -60.341598 -81.826640 -81.826640 103.311683 + + + Parallel integral file used 503 records with 0 large values + + Line search: + step= 1.00 grad=-2.1D-04 hess= 1.0D-04 energy= -648.495419 mode=accept + new step= 1.00 predicted energy= -648.495419 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33693588 -2.33016375 0.17873639 + 2 C 6.0000 1.96314973 -0.84808374 -0.34676970 + 3 C 6.0000 0.90140736 -2.96504894 0.15547605 + 4 C 6.0000 2.05757129 -2.22069311 -0.10895922 + 5 C 6.0000 0.48589828 3.48555958 -0.28993790 + 6 C 6.0000 -0.45782242 -0.94444243 -0.05852498 + 7 C 6.0000 0.71864040 -0.21576266 -0.32497213 + 8 O 8.0000 -2.83811852 -1.06775209 0.26403869 + 9 O 8.0000 0.54055455 1.86133911 1.53551679 + 10 O 8.0000 -1.93444084 0.95903065 -0.24002185 + 11 C 6.0000 -1.82771290 -0.39412638 0.00683046 + 12 C 6.0000 0.56858668 2.13104630 0.34075642 + 13 O 8.0000 0.69487510 1.15119408 -0.65872460 + 14 H 1.0000 -2.88035303 1.21554688 -0.16114267 + 15 H 1.0000 -1.24910864 -2.87860171 0.38471616 + 16 H 1.0000 2.83951540 -0.24886027 -0.56280758 + 17 H 1.0000 0.96801164 -4.03086311 0.34395434 + 18 H 1.0000 3.02855654 -2.70427376 -0.12995521 + 19 H 1.0000 -0.36294100 3.50746932 -0.97992874 + 20 H 1.0000 0.37043868 4.24830411 0.47988619 + 21 H 1.0000 1.38583567 3.68341082 -0.88108266 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.2344810987 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4528026606 0.4012557376 5.6992705990 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495418816610 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.636716 -4.403371 0.337763 0.001491 -0.001694 -0.000305 + 2 C 3.709815 -1.602646 -0.655300 0.000335 -0.000746 0.000894 + 3 C 1.703413 -5.603130 0.293807 0.000130 0.000745 -0.000231 + 4 C 3.888246 -4.196501 -0.205903 -0.000547 -0.000501 0.000212 + 5 C 0.918215 6.586753 -0.547903 -0.000009 0.000415 0.001844 + 6 C -0.865159 -1.784737 -0.110596 -0.001331 0.001469 -0.000683 + 7 C 1.358033 -0.407732 -0.614108 0.001632 0.001879 -0.000353 + 8 O -5.363266 -2.017759 0.498961 -0.001538 -0.001160 0.000902 + 9 O 1.021500 3.517421 2.901706 -0.000552 0.000318 -0.000034 + 10 O -3.655563 1.812305 -0.453576 0.002196 0.000070 0.000091 + 11 C -3.453877 -0.744791 0.012908 0.001249 0.000684 -0.000623 + 12 C 1.074473 4.027094 0.643936 0.001784 0.000010 -0.000811 + 13 O 1.313124 2.175441 -1.244809 -0.003266 -0.001668 0.000180 + 14 H -5.443078 2.297051 -0.304515 -0.000980 -0.000006 -0.000137 + 15 H -2.360473 -5.439768 0.727008 -0.000699 0.000403 0.000041 + 16 H 5.365906 -0.470278 -1.063552 -0.000226 0.000320 -0.000161 + 17 H 1.829277 -7.617227 0.649979 0.000104 -0.000094 0.000137 + 18 H 5.723142 -5.110336 -0.245580 0.000094 -0.000028 -0.000086 + 19 H -0.685859 6.628156 -1.851797 0.000526 -0.000465 -0.000513 + 20 H 0.700028 8.028131 0.906853 -0.000069 0.000308 -0.000050 + 21 H 2.618850 6.960637 -1.665005 -0.000323 -0.000258 -0.000312 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.47 | + ---------------------------------------- + | WALL | 0.07 | 17.47 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -648.49541882 -1.1D-04 0.00207 0.00040 0.02964 0.08586 588.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39180 -0.00023 + 2 Stretch 1 6 1.41107 0.00088 + 3 Stretch 1 15 1.08410 0.00039 + 4 Stretch 2 4 1.39625 0.00028 + 5 Stretch 2 7 1.39610 0.00026 + 6 Stretch 2 16 1.08340 0.00003 + 7 Stretch 3 4 1.40025 -0.00037 + 8 Stretch 3 17 1.08440 0.00012 + 9 Stretch 4 18 1.08494 0.00010 + 10 Stretch 5 12 1.49644 -0.00041 + 11 Stretch 5 19 1.09412 -0.00009 + 12 Stretch 5 20 1.08983 0.00019 + 13 Stretch 5 21 1.09475 -0.00014 + 14 Stretch 6 7 1.40927 -0.00051 + 15 Stretch 6 11 1.47774 -0.00100 + 16 Stretch 7 13 1.40731 -0.00134 + 17 Stretch 8 11 1.24131 0.00207 + 18 Stretch 9 12 1.22514 -0.00009 + 19 Stretch 10 11 1.37962 -0.00003 + 20 Stretch 10 14 0.98325 0.00093 + 21 Stretch 12 13 1.40535 0.00019 + 22 Bend 1 3 4 119.69023 0.00007 + 23 Bend 1 3 17 120.00571 0.00001 + 24 Bend 1 6 7 117.90751 -0.00007 + 25 Bend 1 6 11 115.95682 0.00060 + 26 Bend 2 4 3 119.92810 0.00007 + 27 Bend 2 4 18 119.69595 -0.00006 + 28 Bend 2 7 6 120.85871 -0.00011 + 29 Bend 2 7 13 116.82591 0.00075 + 30 Bend 3 1 6 121.42476 -0.00003 + 31 Bend 3 1 15 121.40234 0.00040 + 32 Bend 3 4 18 120.37595 -0.00002 + 33 Bend 4 2 7 120.19011 0.00006 + 34 Bend 4 2 16 121.53300 0.00019 + 35 Bend 4 3 17 120.30390 -0.00008 + 36 Bend 5 12 9 127.51811 -0.00030 + 37 Bend 5 12 13 109.65311 0.00016 + 38 Bend 6 1 15 117.17225 -0.00037 + 39 Bend 6 7 13 122.20684 -0.00064 + 40 Bend 6 11 8 124.16979 0.00036 + 41 Bend 6 11 10 115.40794 -0.00091 + 42 Bend 7 2 16 118.27310 -0.00025 + 43 Bend 7 6 11 126.13456 -0.00053 + 44 Bend 7 13 12 120.66969 0.00021 + 45 Bend 8 11 10 120.42223 0.00055 + 46 Bend 9 12 13 122.82827 0.00014 + 47 Bend 11 10 14 108.41824 -0.00021 + 48 Bend 12 5 19 109.07382 -0.00026 + 49 Bend 12 5 20 109.97689 0.00037 + 50 Bend 12 5 21 110.22730 -0.00011 + 51 Bend 19 5 20 110.44170 0.00014 + 52 Bend 19 5 21 107.07420 -0.00020 + 53 Bend 20 5 21 110.00050 0.00004 + 54 Torsion 1 3 4 2 0.03665 -0.00000 + 55 Torsion 1 3 4 18 -179.98959 0.00002 + 56 Torsion 1 6 7 2 -0.27253 -0.00006 + 57 Torsion 1 6 7 13 175.81858 -0.00003 + 58 Torsion 1 6 11 8 0.69763 0.00012 + 59 Torsion 1 6 11 10 -179.38008 -0.00003 + 60 Torsion 2 4 3 17 -179.81635 0.00003 + 61 Torsion 2 7 6 11 179.32639 -0.00011 + 62 Torsion 2 7 13 12 -103.31735 0.00033 + 63 Torsion 3 1 6 7 0.15086 0.00005 + 64 Torsion 3 1 6 11 -179.48887 0.00010 + 65 Torsion 3 4 2 7 -0.15833 -0.00001 + 66 Torsion 3 4 2 16 -179.43789 0.00006 + 67 Torsion 4 2 7 6 0.28049 0.00004 + 68 Torsion 4 2 7 13 -176.01351 0.00007 + 69 Torsion 4 3 1 6 -0.03539 -0.00002 + 70 Torsion 4 3 1 15 -179.73362 0.00005 + 71 Torsion 5 12 13 7 -176.53386 -0.00032 + 72 Torsion 6 1 3 17 179.81805 -0.00005 + 73 Torsion 6 7 2 16 179.58326 -0.00002 + 74 Torsion 6 7 13 12 80.44262 0.00034 + 75 Torsion 6 11 10 14 -179.40084 -0.00005 + 76 Torsion 7 2 4 18 179.86773 -0.00003 + 77 Torsion 7 6 1 15 179.86133 -0.00001 + 78 Torsion 7 6 11 8 -178.90817 0.00018 + 79 Torsion 7 6 11 10 1.01413 0.00003 + 80 Torsion 7 13 12 9 3.70576 -0.00048 + 81 Torsion 8 11 10 14 0.52461 -0.00019 + 82 Torsion 9 12 5 19 -122.48809 -0.00021 + 83 Torsion 9 12 5 20 -1.23006 0.00002 + 84 Torsion 9 12 5 21 120.22221 0.00024 + 85 Torsion 11 6 1 15 0.22160 0.00004 + 86 Torsion 11 6 7 13 -4.58250 -0.00009 + 87 Torsion 13 7 2 16 3.28926 0.00000 + 88 Torsion 13 12 5 19 57.76577 -0.00038 + 89 Torsion 13 12 5 20 179.02380 -0.00015 + 90 Torsion 13 12 5 21 -59.52393 0.00007 + 91 Torsion 15 1 3 17 0.11982 0.00001 + 92 Torsion 16 2 4 18 0.58816 0.00004 + 93 Torsion 17 3 4 18 0.15742 0.00006 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 581.7 + Time prior to 1st pass: 581.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.947D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66307 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4952668878 -1.43D+03 3.24D-04 8.32D-04 600.3 + d= 0,ls=0.0,diis 2 -648.4954865092 -2.20D-04 7.99D-05 2.97D-05 606.8 + d= 0,ls=0.0,diis 3 -648.4954813792 5.13D-06 5.23D-05 9.37D-05 613.3 + d= 0,ls=0.0,diis 4 -648.4954907583 -9.38D-06 1.19D-05 2.77D-06 619.7 + d= 0,ls=0.0,diis 5 -648.4954909532 -1.95D-07 5.16D-06 7.71D-07 626.1 + + + Total DFT energy = -648.495490953248 + One electron energy = -2425.744297185949 + Coulomb energy = 1086.169838092642 + Exchange-Corr. energy = -86.120856896628 + Nuclear repulsion energy = 777.199825036686 + + Numeric. integr. density = 93.999996986047 + + Total iterative time = 44.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019891D+01 + MO Center= 4.8D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122934D+00 + MO Center= -1.6D+00, 4.4D-01, -1.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323418 10 O s 83 0.301999 10 O s + 92 0.212633 11 C s 65 0.202405 8 O s + 114 0.190038 13 O s 69 0.186444 8 O s + 110 0.157255 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113916D+00 + MO Center= -1.4D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324790 13 O s 110 0.289406 13 O s + 74 0.216790 9 O s 78 0.211087 9 O s + 101 0.206789 12 C s 87 -0.169527 10 O s + 83 -0.156128 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039548D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352182 13 O s 74 -0.350331 9 O s + 78 -0.346441 9 O s 110 0.279268 13 O s + 104 -0.218435 12 C pz 73 0.158590 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029600D+00 + MO Center= -2.3D+00, -2.3D-01, 4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376266 8 O s 87 -0.352204 10 O s + 65 0.350335 8 O s 83 -0.297608 10 O s + 94 -0.186301 11 C py 64 -0.160508 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822416D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201381 6 C s 2 0.179693 1 C s + 56 0.172146 7 C s 11 0.169310 2 C s + 20 0.167397 3 C s 29 0.168132 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.922349D-01 + MO Center= 5.8D-01, -7.8D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226306 4 C s 47 -0.221896 6 C s + 20 0.167115 3 C s 33 0.161877 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.856692D-01 + MO Center= 5.3D-01, 1.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195963 1 C s 11 -0.192116 2 C s + 38 0.181985 5 C s 42 0.163170 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.514294D-01 + MO Center= 6.5D-01, 7.7D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261519 5 C s 42 0.240113 5 C s + 20 -0.185220 3 C s 11 0.155411 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.830810D-01 + MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209304 11 C s 29 0.192628 4 C s + 96 0.172918 11 C s 84 0.169284 10 O px + 85 -0.162633 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.477358D-01 + MO Center= 5.5D-01, -1.7D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259586 13 O py 20 -0.172836 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.128408D-01 + MO Center= 7.0D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215305 7 C px 85 -0.186218 10 O py + 48 -0.166290 6 C px 11 0.150552 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913547D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.196522 13 O py 58 -0.185052 7 C py + 85 -0.184015 10 O py 94 0.171901 11 C py + 48 0.153488 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.327505D-01 + MO Center= 1.2D-01, -1.1D+00, -1.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197388 11 C py 22 0.192887 3 C py + 13 -0.186434 2 C py 85 -0.185096 10 O py + 124 -0.160293 17 H s 48 0.152398 6 C px + 6 0.150149 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.092473D-01 + MO Center= 2.8D-01, -7.7D-01, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210512 8 O s 30 0.196793 4 C px + 57 -0.193969 7 C px 111 -0.166552 13 O px + 4 -0.165476 1 C py 12 0.159664 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987786D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.290236 12 C py 41 0.217283 5 C pz + 76 0.209737 9 O py 40 -0.198524 5 C py + 105 0.171301 12 C s 101 0.166017 12 C s + 78 -0.164331 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.861291D-01 + MO Center= 5.0D-01, -3.0D-01, -5.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.201917 4 C px 126 0.161342 18 H s + 85 -0.158655 10 O py 31 -0.155494 4 C py + 51 0.155908 6 C s 97 -0.154111 11 C px + 113 0.152556 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.733489D-01 + MO Center= 3.2D-01, 6.1D-01, 2.3D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.275016 9 O s 77 0.238375 9 O pz + 113 -0.213749 13 O pz 51 0.166775 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.706050D-01 + MO Center= -9.6D-01, -5.4D-01, 7.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254834 8 O s 84 0.234014 10 O px + 66 -0.198347 8 O px 87 0.197510 10 O s + 67 -0.190679 8 O py 31 -0.157814 4 C py + 65 0.154900 8 O s 92 -0.151600 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599203D-01 + MO Center= -1.0D-01, 1.1D+00, 2.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.241864 5 C px 102 0.214463 12 C px + 75 0.167536 9 O px 69 0.166198 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.535581D-01 + MO Center= -1.3D+00, -6.5D-03, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.298376 11 C pz 86 0.275841 10 O pz + 68 0.255943 8 O pz 90 0.174964 10 O pz + 99 0.165703 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503086D-01 + MO Center= 5.8D-01, -8.8D-01, -2.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234739 1 C py 12 0.222369 2 C px + 13 0.195302 2 C py 122 0.192231 16 H s + 3 0.169410 1 C px 49 -0.169442 6 C py + 120 -0.168694 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.189165D-01 + MO Center= 4.7D-01, 2.7D+00, 7.9D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.334095 5 C pz 130 0.262131 20 H s + 40 0.215075 5 C py 131 0.212815 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091289D-01 + MO Center= 4.9D-01, 2.0D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277773 9 O pz 104 -0.201569 12 C pz + 113 0.190809 13 O pz 22 0.185613 3 C py + 81 0.154933 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.035932D-01 + MO Center= -1.1D+00, 3.7D-01, -1.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280761 8 O px 84 0.281291 10 O px + 85 0.182251 10 O py 53 -0.180970 6 C py + 87 0.179243 10 O s 97 0.175480 11 C px + 70 0.169654 8 O px 51 -0.159669 6 C s + 93 -0.158497 11 C px 88 0.151548 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932803D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.243131 13 O px 39 -0.234117 5 C px + 21 -0.223153 3 C px 30 0.203707 4 C px + 3 0.192274 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825481D-01 + MO Center= 6.2D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213423 4 C py 4 0.195939 1 C py + 22 -0.187393 3 C py 23 0.170940 3 C pz + 14 0.167332 2 C pz 13 -0.159820 2 C py + 124 0.157714 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690573D-01 + MO Center= 2.6D-01, 3.7D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.297647 9 O px 102 0.200278 12 C px + 79 0.188625 9 O px 57 -0.180646 7 C px + 30 -0.165312 4 C px 3 -0.160811 1 C px + 39 -0.160877 5 C px 21 0.158905 3 C px + + Vector 41 Occ=2.000000D+00 E=-3.644218D-01 + MO Center= 6.4D-01, -6.0D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275859 13 O pz 117 0.190113 13 O pz + 5 -0.183547 1 C pz 32 -0.184250 4 C pz + 112 -0.167084 13 O py 49 -0.154937 6 C py + 77 0.152479 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.241484D-01 + MO Center= -1.8D+00, 8.9D-02, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.447708 10 O pz 68 -0.380398 8 O pz + 90 0.350869 10 O pz 72 -0.268775 8 O pz + 111 0.164460 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.114064D-01 + MO Center= 4.2D-01, 9.1D-01, 9.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.465478 13 O px 75 -0.349465 9 O px + 115 0.345624 13 O px 79 -0.250056 9 O px + 86 -0.174100 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.879174D-01 + MO Center= -1.7D+00, -1.4D-01, 3.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.428332 8 O py 76 -0.288180 9 O py + 71 0.282950 8 O py 66 -0.274769 8 O px + 51 0.241392 6 C s 85 0.204353 10 O py + 98 0.198388 11 C py 89 0.195849 10 O py + 80 -0.185881 9 O py 52 -0.173391 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.846452D-01 + MO Center= -2.3D-01, 8.7D-01, 7.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.475999 9 O py 80 0.308140 9 O py + 67 0.253038 8 O py 42 -0.198997 5 C s + 114 0.186037 13 O s 71 0.170230 8 O py + 66 -0.167578 8 O px 107 0.151544 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.737364D-01 + MO Center= 3.9D-01, -1.5D+00, -4.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.319001 6 C pz 32 -0.291690 4 C pz + 14 -0.244436 2 C pz 5 0.235634 1 C pz + 54 0.234738 6 C pz 68 -0.221410 8 O pz + 36 -0.207205 4 C pz 18 -0.170556 2 C pz + 72 -0.162425 8 O pz 9 0.153329 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.618273D-01 + MO Center= 7.4D-01, -9.1D-01, -2.2D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293384 3 C pz 59 -0.288900 7 C pz + 113 0.243504 13 O pz 14 -0.219892 2 C pz + 27 0.212003 3 C pz 117 0.199919 13 O pz + 5 0.196655 1 C pz 63 -0.174810 7 C pz + 18 -0.166727 2 C pz 76 0.164221 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.414719D-02 + MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331544 11 C pz 36 0.321861 4 C pz + 54 0.284024 6 C pz 32 0.277729 4 C pz + 68 -0.275956 8 O pz 72 -0.265789 8 O pz + 9 -0.250692 1 C pz 99 0.246748 11 C pz + 59 -0.231370 7 C pz 63 -0.227961 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.903564D-02 + MO Center= 8.0D-01, -8.6D-01, 3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.388818 2 C pz 9 0.382982 1 C pz + 27 -0.356731 3 C pz 63 -0.323546 7 C pz + 59 -0.303234 7 C pz 14 0.295086 2 C pz + 5 0.290636 1 C pz 23 -0.267760 3 C pz + 102 0.243708 12 C px 106 0.220054 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.902645D-03 + MO Center= 5.8D-01, 1.4D+00, 3.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.510497 12 C px 106 0.430059 12 C px + 79 -0.362267 9 O px 75 -0.357963 9 O px + 129 0.322883 19 H s 133 -0.304207 21 H s + 15 0.219426 2 C s 61 -0.211416 7 C px + 111 -0.205970 13 O px 27 0.198622 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.966821D-02 + MO Center= -2.7D-01, -1.2D+00, -2.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454468 4 C pz 95 -0.448164 11 C pz + 99 -0.431352 11 C pz 27 -0.332665 3 C pz + 54 0.315254 6 C pz 18 -0.309042 2 C pz + 32 0.291432 4 C pz 72 0.277077 8 O pz + 50 0.258544 6 C pz 68 0.254509 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.011912D-02 + MO Center= -2.5D+00, 1.0D+00, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327185 14 H s 87 -0.825333 10 O s + 96 0.509534 11 C s 88 0.441325 10 O px + 52 0.438256 6 C px 60 -0.385517 7 C s + 42 -0.339833 5 C s 129 0.330056 19 H s + 51 -0.276311 6 C s 84 0.275202 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.454700D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965579 18 H s 123 0.829966 16 H s + 33 -0.797464 4 C s 125 0.734578 17 H s + 24 -0.661579 3 C s 42 0.541225 5 C s + 121 0.493500 15 H s 15 -0.487905 2 C s + 114 0.454561 13 O s 6 -0.439473 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.097350D-01 + MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.134118 5 C s 133 -1.160244 21 H s + 131 -0.958988 20 H s 129 -0.830090 19 H s + 105 -0.657232 12 C s 114 0.450212 13 O s + 123 -0.428076 16 H s 125 -0.369088 17 H s + 119 0.338569 14 H s 62 -0.303334 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.280620D-01 + MO Center= 7.9D-01, 1.6D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.048650 17 H s 133 -0.763438 21 H s + 24 -0.731348 3 C s 129 -0.730600 19 H s + 45 -0.712984 5 C pz 131 0.597320 20 H s + 114 -0.582102 13 O s 26 0.504104 3 C py + 127 0.477989 18 H s 42 0.430327 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405263D-01 + MO Center= 1.0D+00, -1.1D+00, -1.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.254625 16 H s 24 0.989870 3 C s + 121 -0.943554 15 H s 15 -0.905780 2 C s + 125 -0.830315 17 H s 33 -0.634441 4 C s + 127 0.605217 18 H s 129 -0.599381 19 H s + 6 0.593263 1 C s 7 -0.578697 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.498066D-01 + MO Center= 4.4D-01, -9.9D-01, -4.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.723916 12 C s 54 0.525722 6 C pz + 127 -0.528229 18 H s 33 0.503078 4 C s + 9 -0.484323 1 C pz 131 -0.447811 20 H s + 27 0.432190 3 C pz 44 0.399357 5 C py + 121 0.399411 15 H s 36 -0.397166 4 C pz + + Vector 58 Occ=0.000000D+00 E= 1.598622D-01 + MO Center= 5.9D-01, 1.6D+00, 9.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.432164 20 H s 133 -0.761743 21 H s + 6 -0.717018 1 C s 44 -0.717208 5 C py + 121 0.681148 15 H s 127 -0.653964 18 H s + 45 -0.644595 5 C pz 96 0.599123 11 C s + 105 -0.537114 12 C s 15 -0.523878 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.660094D-01 + MO Center= 1.6D+00, 9.1D-02, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.387213 18 H s 129 1.057904 19 H s + 123 -1.000683 16 H s 16 0.899802 2 C px + 34 -0.898653 4 C px 33 -0.889370 4 C s + 43 0.841540 5 C px 6 0.802451 1 C s + 133 -0.744350 21 H s 125 -0.674301 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.724086D-01 + MO Center= 1.0D+00, 1.7D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.131869 19 H s 133 -1.042437 21 H s + 123 0.987829 16 H s 43 0.933079 5 C px + 127 -0.762722 18 H s 16 -0.701167 2 C px + 125 0.597116 17 H s 34 0.574392 4 C px + 105 0.564595 12 C s 62 0.552030 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.832354D-01 + MO Center= -4.7D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.477280 15 H s 125 -1.146671 17 H s + 15 -1.052921 2 C s 60 0.996989 7 C s + 105 0.949735 12 C s 24 0.911401 3 C s + 8 0.806544 1 C py 26 -0.790561 3 C py + 7 0.709522 1 C px 35 0.674670 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151635D-01 + MO Center= -1.0D+00, -9.5D-02, -1.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.045101 11 C s 6 1.197790 1 C s + 105 1.041440 12 C s 52 0.854136 6 C px + 33 -0.784766 4 C s 121 -0.739770 15 H s + 51 -0.625411 6 C s 89 0.607879 10 O py + 87 -0.559024 10 O s 25 0.502074 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.287953D-01 + MO Center= 1.4D-01, 1.4D+00, -2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.009995 12 C s 42 -1.304594 5 C s + 44 1.028011 5 C py 96 -0.913884 11 C s + 24 -0.852516 3 C s 45 -0.741502 5 C pz + 107 0.723578 12 C py 60 -0.603056 7 C s + 15 0.588444 2 C s 51 0.542896 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.404788D-01 + MO Center= 1.4D-01, -7.4D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.156944 7 C s 33 -1.079116 4 C s + 51 -1.007189 6 C s 16 0.983792 2 C px + 26 0.956978 3 C py 125 0.833859 17 H s + 17 -0.702698 2 C py 62 -0.705185 7 C py + 98 -0.672836 11 C py 69 -0.603006 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690264D-01 + MO Center= 4.1D-01, 1.1D+00, 6.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.546807 12 C py 42 -1.417260 5 C s + 44 0.996592 5 C py 6 0.746110 1 C s + 53 0.742025 6 C py 78 0.713179 9 O s + 24 0.689950 3 C s 8 0.657611 1 C py + 123 0.613149 16 H s 45 -0.604194 5 C pz + + Vector 66 Occ=0.000000D+00 E= 2.808953D-01 + MO Center= 6.4D-03, -1.1D+00, 4.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.979078 4 C s 6 -1.471723 1 C s + 25 -1.395038 3 C px 96 1.139321 11 C s + 17 1.005419 2 C py 34 -0.972608 4 C px + 69 -0.882885 8 O s 97 -0.849953 11 C px + 51 0.802665 6 C s 7 -0.640897 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121744D-01 + MO Center= 7.4D-01, -5.9D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.415876 3 C s 108 1.416810 12 C pz + 7 -1.367377 1 C px 78 -1.245079 9 O s + 35 1.096186 4 C py 26 1.049697 3 C py + 53 1.034051 6 C py 8 0.982956 1 C py + 15 -0.952936 2 C s 17 0.907649 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.172336D-01 + MO Center= 5.4D-01, -1.1D+00, 8.8D-05, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.424820 2 C s 35 -1.416546 4 C py + 6 1.269929 1 C s 97 -1.247553 11 C px + 8 1.136013 1 C py 16 -1.054127 2 C px + 51 -1.051141 6 C s 61 -1.015588 7 C px + 53 1.006773 6 C py 52 -0.971686 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.370077D-01 + MO Center= 4.2D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.118493 7 C s 108 1.992269 12 C pz + 53 -1.452354 6 C py 8 -1.426455 1 C py + 78 -1.362171 9 O s 51 1.355202 6 C s + 24 -1.064786 3 C s 6 -0.966857 1 C s + 116 0.915227 13 O py 17 -0.828431 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.595378D-01 + MO Center= -3.4D-01, -7.1D-01, -9.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.912070 6 C s 97 -1.937849 11 C px + 33 -1.686440 4 C s 52 -1.509961 6 C px + 17 -1.462324 2 C py 96 -1.433844 11 C s + 61 1.117379 7 C px 53 0.763939 6 C py + 60 0.728529 7 C s 98 0.711530 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.920283D-01 + MO Center= 1.2D-01, -1.1D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.295998 1 C s 60 -2.200411 7 C s + 51 2.035150 6 C s 25 1.995325 3 C px + 98 -1.379441 11 C py 69 -1.322496 8 O s + 35 1.249323 4 C py 52 1.200003 6 C px + 61 1.204531 7 C px 53 1.153436 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.918641D-01 + MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.407279 1 C s 15 -2.254678 2 C s + 53 2.252564 6 C py 24 -1.975581 3 C s + 33 1.958901 4 C s 8 1.694939 1 C py + 16 1.650124 2 C px 34 -1.630612 4 C px + 62 -1.597807 7 C py 26 -1.476046 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.992054D-01 + MO Center= 2.8D-01, -4.8D-01, 1.9D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.278139 6 C py 6 2.026954 1 C s + 15 -1.874416 2 C s 61 1.852509 7 C px + 8 1.757882 1 C py 24 -1.683491 3 C s + 34 -1.669838 4 C px 16 1.553843 2 C px + 33 1.543674 4 C s 26 -1.340078 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.114892D-01 + MO Center= 2.9D-01, 2.1D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.452633 1 C s 52 -1.447287 6 C px + 33 1.361642 4 C s 15 -1.306182 2 C s + 24 -1.240445 3 C s 7 1.179547 1 C px + 60 1.183050 7 C s 35 1.096986 4 C py + 62 -1.042343 7 C py 26 -0.938460 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=263716864 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 503 4 0 2008 2008 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03665218 y = -0.02395067 z = 0.07830328 + + moments of inertia (a.u.) + ------------------ + 2480.198347899087 41.284447292050 48.725546802610 + 41.284447292050 1605.260576778154 -43.957374234390 + 48.725546802610 -43.957374234390 3695.139807202572 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.679933 0.079503 0.079503 0.520926 + 1 0 1 0 0.252855 -0.109096 -0.109096 0.471047 + 1 0 0 1 -0.757714 -3.201730 -3.201730 5.645746 + + 2 2 0 0 -51.873277 -405.358438 -405.358438 758.843600 + 2 1 1 0 -6.560626 13.515105 13.515105 -33.590835 + 2 1 0 1 -0.140876 14.367169 14.367169 -28.875213 + 2 0 2 0 -44.831527 -662.326545 -662.326545 1279.821563 + 2 0 1 1 -2.978818 -6.342068 -6.342068 9.705318 + 2 0 0 2 -60.321018 -81.533955 -81.533955 102.746891 + + + Parallel integral file used 503 records with 0 large values + + Line search: + step= 1.00 grad=-1.1D-04 hess= 4.2D-05 energy= -648.495491 mode=downhill + new step= 1.35 predicted energy= -648.495496 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33706143 -2.32874149 0.17849474 + 2 C 6.0000 1.96738782 -0.85313568 -0.34524288 + 3 C 6.0000 0.89970857 -2.96748842 0.15361472 + 4 C 6.0000 2.05813661 -2.22562563 -0.10965067 + 5 C 6.0000 0.48103524 3.48841259 -0.29431682 + 6 C 6.0000 -0.45299141 -0.94340646 -0.05693946 + 7 C 6.0000 0.72422963 -0.21654854 -0.32400677 + 8 O 8.0000 -2.83324660 -1.06299782 0.25898115 + 9 O 8.0000 0.52052717 1.85848695 1.52882484 + 10 O 8.0000 -1.93554583 0.96447486 -0.22625667 + 11 C 6.0000 -1.82326319 -0.38960436 0.01100659 + 12 C 6.0000 0.56243897 2.13179295 0.33543152 + 13 O 8.0000 0.71328804 1.15292200 -0.66302451 + 14 H 1.0000 -2.88046013 1.21817991 -0.14267828 + 15 H 1.0000 -1.24715882 -2.87973065 0.38394447 + 16 H 1.0000 2.84769620 -0.25868037 -0.55943245 + 17 H 1.0000 0.96324119 -4.03396610 0.33940883 + 18 H 1.0000 3.02747906 -2.71241729 -0.13063870 + 19 H 1.0000 -0.36025783 3.51161420 -0.99420263 + 20 H 1.0000 0.35198226 4.24738691 0.47621172 + 21 H 1.0000 1.38844258 3.69330132 -0.87244452 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.1891112124 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5458881191 0.4964417322 5.6289509842 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 626.5 + Time prior to 1st pass: 626.5 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.948D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66307 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954683796 -1.43D+03 1.14D-04 1.02D-04 645.0 + d= 0,ls=0.0,diis 2 -648.4954954140 -2.70D-05 2.75D-05 3.66D-06 651.4 + d= 0,ls=0.0,diis 3 -648.4954948299 5.84D-07 1.79D-05 1.11D-05 657.9 + d= 0,ls=0.0,diis 4 -648.4954959347 -1.10D-06 4.16D-06 3.49D-07 664.3 + d= 0,ls=0.0,diis 5 -648.4954959592 -2.46D-08 1.75D-06 1.01D-07 670.8 + + + Total DFT energy = -648.495495959219 + One electron energy = -2425.724567168341 + Coulomb energy = 1086.160688379832 + Exchange-Corr. energy = -86.120728383135 + Nuclear repulsion energy = 777.189111212425 + + Numeric. integr. density = 93.999995096497 + + Total iterative time = 44.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019897D+01 + MO Center= 4.8D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123054D+00 + MO Center= -1.6D+00, 4.2D-01, -1.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326014 10 O s 83 0.304410 10 O s + 92 0.215073 11 C s 65 0.205440 8 O s + 69 0.189038 8 O s 114 0.183285 13 O s + 110 0.151210 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113848D+00 + MO Center= 3.1D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327938 13 O s 110 0.291950 13 O s + 74 0.219346 9 O s 78 0.213693 9 O s + 101 0.208968 12 C s 87 -0.162661 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039374D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352965 13 O s 74 -0.349864 9 O s + 78 -0.345982 9 O s 110 0.279976 13 O s + 104 -0.218330 12 C pz 73 0.158373 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.029738D+00 + MO Center= -2.3D+00, -2.3D-01, 4.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.375599 8 O s 87 -0.353009 10 O s + 65 0.349749 8 O s 83 -0.298370 10 O s + 94 -0.186536 11 C py 64 -0.160244 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822471D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201544 6 C s 2 0.179818 1 C s + 56 0.172110 7 C s 11 0.169233 2 C s + 20 0.167368 3 C s 29 0.168086 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921387D-01 + MO Center= 5.8D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227133 4 C s 47 -0.223401 6 C s + 20 0.166292 3 C s 33 0.162485 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.855905D-01 + MO Center= 5.4D-01, 1.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195805 1 C s 11 -0.191308 2 C s + 38 0.183046 5 C s 42 0.164214 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513883D-01 + MO Center= 6.4D-01, 7.7D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261859 5 C s 42 0.240503 5 C s + 20 -0.184953 3 C s 11 0.155130 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.830204D-01 + MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209408 11 C s 29 0.192520 4 C s + 96 0.172900 11 C s 84 0.169579 10 O px + 85 -0.162676 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.475478D-01 + MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259068 13 O py 20 -0.173151 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.128858D-01 + MO Center= 7.1D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215317 7 C px 85 -0.185928 10 O py + 48 -0.166254 6 C px 11 0.150735 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913266D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.197000 13 O py 58 -0.185082 7 C py + 85 -0.184187 10 O py 94 0.172220 11 C py + 48 0.153702 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.327242D-01 + MO Center= 1.2D-01, -1.1D+00, -9.4D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197130 11 C py 22 0.193265 3 C py + 13 -0.186158 2 C py 85 -0.184914 10 O py + 124 -0.160481 17 H s 48 0.152132 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.092438D-01 + MO Center= 2.8D-01, -7.8D-01, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210551 8 O s 30 0.197316 4 C px + 57 -0.194499 7 C px 4 -0.165754 1 C py + 111 -0.166399 13 O px 12 0.159652 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987288D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.290260 12 C py 41 0.217202 5 C pz + 76 0.209957 9 O py 40 -0.198666 5 C py + 105 0.171178 12 C s 101 0.165971 12 C s + 78 -0.164356 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.860646D-01 + MO Center= 4.9D-01, -3.0D-01, -5.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.201857 4 C px 126 0.161336 18 H s + 85 -0.158879 10 O py 31 -0.156024 4 C py + 51 0.156522 6 C s 97 -0.154434 11 C px + 113 0.151499 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.733238D-01 + MO Center= 3.0D-01, 5.9D-01, 2.2D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.273120 9 O s 77 0.236919 9 O pz + 113 -0.213056 13 O pz 51 0.166936 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.705641D-01 + MO Center= -9.5D-01, -5.2D-01, 8.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253983 8 O s 84 0.231829 10 O px + 66 -0.198693 8 O px 87 0.195865 10 O s + 67 -0.189722 8 O py 31 -0.157742 4 C py + 65 0.154563 8 O s 92 -0.151217 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598705D-01 + MO Center= -1.2D-01, 1.1D+00, 2.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.240430 5 C px 102 0.213314 12 C px + 75 0.167310 9 O px 69 0.165213 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.536194D-01 + MO Center= -1.3D+00, 6.3D-04, 2.7D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.297167 11 C pz 86 0.274366 10 O pz + 68 0.255831 8 O pz 90 0.174013 10 O pz + 99 0.165011 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503553D-01 + MO Center= 5.8D-01, -8.8D-01, -2.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.234761 1 C py 12 0.222942 2 C px + 13 0.194738 2 C py 122 0.192313 16 H s + 3 0.170034 1 C px 49 -0.169356 6 C py + 120 -0.169103 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.188723D-01 + MO Center= 4.7D-01, 2.7D+00, 5.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.333557 5 C pz 130 0.262026 20 H s + 40 0.214786 5 C py 131 0.212723 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091345D-01 + MO Center= 4.8D-01, 1.9D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277651 9 O pz 104 -0.201285 12 C pz + 113 0.190336 13 O pz 22 0.185447 3 C py + 81 0.154878 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.035665D-01 + MO Center= -1.1D+00, 3.8D-01, -1.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280228 8 O px 84 0.280831 10 O px + 53 -0.181377 6 C py 85 0.182106 10 O py + 87 0.179323 10 O s 97 0.174905 11 C px + 70 0.169292 8 O px 51 -0.158761 6 C s + 93 -0.158348 11 C px 88 0.151316 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932326D-01 + MO Center= 7.5D-01, 3.8D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.243715 13 O px 39 -0.234214 5 C px + 21 -0.222818 3 C px 30 0.203493 4 C px + 3 0.191923 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825458D-01 + MO Center= 6.2D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213683 4 C py 4 0.195526 1 C py + 22 -0.187453 3 C py 23 0.170973 3 C pz + 14 0.167510 2 C pz 13 -0.160243 2 C py + 124 0.157676 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689959D-01 + MO Center= 2.6D-01, 3.6D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296812 9 O px 102 0.199851 12 C px + 79 0.188059 9 O px 57 -0.180914 7 C px + 30 -0.165653 4 C px 3 -0.161168 1 C px + 21 0.159447 3 C px 39 -0.159953 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.644586D-01 + MO Center= 6.4D-01, -5.9D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276032 13 O pz 117 0.190210 13 O pz + 5 -0.183317 1 C pz 32 -0.183990 4 C pz + 112 -0.166941 13 O py 49 -0.154680 6 C py + 77 0.152600 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.242138D-01 + MO Center= -1.8D+00, 9.7D-02, -3.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.446851 10 O pz 68 -0.379702 8 O pz + 90 0.350272 10 O pz 72 -0.268290 8 O pz + 111 0.168133 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.115018D-01 + MO Center= 4.2D-01, 9.0D-01, 9.8D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.463468 13 O px 75 -0.349001 9 O px + 115 0.344007 13 O px 79 -0.249542 9 O px + 86 -0.177629 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.879046D-01 + MO Center= -1.7D+00, -1.4D-01, 3.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.429418 8 O py 76 -0.286010 9 O py + 71 0.283637 8 O py 66 -0.275197 8 O px + 51 0.242005 6 C s 85 0.205347 10 O py + 98 0.198963 11 C py 89 0.196735 10 O py + 80 -0.184487 9 O py 52 -0.173726 6 C px + + Vector 45 Occ=2.000000D+00 E=-2.845582D-01 + MO Center= -2.2D-01, 8.9D-01, 7.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.477180 9 O py 80 0.308993 9 O py + 67 0.251382 8 O py 42 -0.199401 5 C s + 114 0.186050 13 O s 71 0.169158 8 O py + 66 -0.166149 8 O px 107 0.151695 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.737635D-01 + MO Center= 3.9D-01, -1.5D+00, -4.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.319171 6 C pz 32 -0.291993 4 C pz + 14 -0.243992 2 C pz 5 0.235021 1 C pz + 54 0.234777 6 C pz 68 -0.221287 8 O pz + 36 -0.207422 4 C pz 18 -0.170181 2 C pz + 72 -0.162372 8 O pz 9 0.152928 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.618050D-01 + MO Center= 7.4D-01, -9.1D-01, -2.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293469 3 C pz 59 -0.289012 7 C pz + 113 0.243313 13 O pz 14 -0.220190 2 C pz + 27 0.212091 3 C pz 117 0.199616 13 O pz + 5 0.197141 1 C pz 63 -0.174867 7 C pz + 18 -0.166921 2 C pz 76 0.162879 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.404425D-02 + MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331469 11 C pz 36 0.321959 4 C pz + 54 0.284527 6 C pz 32 0.277739 4 C pz + 68 -0.275999 8 O pz 72 -0.265976 8 O pz + 9 -0.250458 1 C pz 99 0.246781 11 C pz + 59 -0.231542 7 C pz 63 -0.228021 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.909424D-02 + MO Center= 8.0D-01, -8.6D-01, 3.1D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.388542 2 C pz 9 0.382785 1 C pz + 27 -0.356401 3 C pz 63 -0.322839 7 C pz + 59 -0.302529 7 C pz 14 0.294867 2 C pz + 5 0.290476 1 C pz 23 -0.267543 3 C pz + 102 0.245351 12 C px 106 0.221247 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.831126D-03 + MO Center= 5.8D-01, 1.4D+00, 3.5D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.509478 12 C px 106 0.429007 12 C px + 79 -0.361485 9 O px 75 -0.357184 9 O px + 129 0.322681 19 H s 133 -0.303911 21 H s + 15 0.218982 2 C s 61 -0.210520 7 C px + 111 -0.205742 13 O px 27 0.199761 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.973241D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454456 4 C pz 95 -0.448574 11 C pz + 99 -0.431732 11 C pz 27 -0.332307 3 C pz + 54 0.314722 6 C pz 18 -0.309322 2 C pz + 32 0.291357 4 C pz 72 0.277515 8 O pz + 50 0.258460 6 C pz 68 0.254802 8 O pz + + Vector 52 Occ=0.000000D+00 E= 6.023091D-02 + MO Center= -2.5D+00, 1.0D+00, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326630 14 H s 87 -0.825609 10 O s + 96 0.511952 11 C s 52 0.439512 6 C px + 88 0.440785 10 O px 60 -0.386845 7 C s + 42 -0.339074 5 C s 129 0.329973 19 H s + 51 -0.277447 6 C s 84 0.274541 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.444923D-02 + MO Center= 1.4D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.961762 18 H s 123 0.826990 16 H s + 33 -0.794115 4 C s 125 0.730993 17 H s + 24 -0.660297 3 C s 42 0.547208 5 C s + 121 0.493287 15 H s 15 -0.485827 2 C s + 114 0.457273 13 O s 6 -0.440569 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.097450D-01 + MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.131493 5 C s 133 -1.158004 21 H s + 131 -0.957951 20 H s 129 -0.829392 19 H s + 105 -0.655369 12 C s 114 0.449468 13 O s + 123 -0.427689 16 H s 125 -0.374860 17 H s + 119 0.339606 14 H s 62 -0.302708 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.279767D-01 + MO Center= 7.9D-01, 1.6D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.048061 17 H s 133 -0.765775 21 H s + 129 -0.734486 19 H s 24 -0.729593 3 C s + 45 -0.711987 5 C pz 131 0.591068 20 H s + 114 -0.581824 13 O s 26 0.503627 3 C py + 127 0.481217 18 H s 42 0.439258 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405067D-01 + MO Center= 1.0D+00, -1.1D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.256283 16 H s 24 0.992802 3 C s + 121 -0.947937 15 H s 15 -0.906319 2 C s + 125 -0.832136 17 H s 33 -0.640817 4 C s + 127 0.611099 18 H s 6 0.596655 1 C s + 129 -0.593212 19 H s 7 -0.580567 1 C px + + Vector 57 Occ=0.000000D+00 E= 1.497807D-01 + MO Center= 4.4D-01, -1.0D+00, -4.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.723358 12 C s 54 0.526866 6 C pz + 127 -0.525722 18 H s 33 0.500692 4 C s + 9 -0.485532 1 C pz 27 0.434026 3 C pz + 131 -0.429023 20 H s 36 -0.398652 4 C pz + 121 0.396449 15 H s 44 0.392873 5 C py + + Vector 58 Occ=0.000000D+00 E= 1.597817D-01 + MO Center= 5.9D-01, 1.6D+00, 9.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.441140 20 H s 133 -0.758124 21 H s + 44 -0.720697 5 C py 6 -0.713916 1 C s + 121 0.674937 15 H s 127 -0.652583 18 H s + 45 -0.647915 5 C pz 96 0.594140 11 C s + 105 -0.539761 12 C s 15 -0.520423 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.660977D-01 + MO Center= 1.6D+00, 1.3D-01, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.379294 18 H s 129 1.062987 19 H s + 123 -0.998245 16 H s 16 0.894877 2 C px + 34 -0.894026 4 C px 33 -0.883650 4 C s + 43 0.848549 5 C px 6 0.799554 1 C s + 133 -0.754318 21 H s 125 -0.667397 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.723710D-01 + MO Center= 1.0D+00, 1.6D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.128301 19 H s 133 -1.038856 21 H s + 123 0.993190 16 H s 43 0.928050 5 C px + 127 -0.771608 18 H s 16 -0.704249 2 C px + 125 0.592691 17 H s 34 0.579250 4 C px + 105 0.571629 12 C s 62 0.549682 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.832179D-01 + MO Center= -4.9D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.483528 15 H s 125 -1.154137 17 H s + 15 -1.051395 2 C s 60 0.999311 7 C s + 105 0.944521 12 C s 24 0.911073 3 C s + 8 0.809013 1 C py 26 -0.796704 3 C py + 7 0.714506 1 C px 35 0.675135 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151475D-01 + MO Center= -1.0D+00, -8.3D-02, -1.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.035943 11 C s 6 1.197585 1 C s + 105 1.058234 12 C s 52 0.855636 6 C px + 33 -0.784323 4 C s 121 -0.739410 15 H s + 51 -0.621530 6 C s 89 0.604411 10 O py + 87 -0.555302 10 O s 25 0.503422 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286258D-01 + MO Center= 1.2D-01, 1.4D+00, -2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.996788 12 C s 42 -1.294512 5 C s + 44 1.019775 5 C py 96 -0.935656 11 C s + 24 -0.851576 3 C s 45 -0.735873 5 C pz + 107 0.716051 12 C py 60 -0.609994 7 C s + 15 0.586088 2 C s 51 0.557697 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.405045D-01 + MO Center= 1.4D-01, -7.3D-01, -8.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.153019 7 C s 33 -1.077383 4 C s + 51 -1.002025 6 C s 16 0.985378 2 C px + 26 0.954946 3 C py 125 0.832828 17 H s + 62 -0.707469 7 C py 17 -0.701510 2 C py + 98 -0.673834 11 C py 69 -0.601987 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690702D-01 + MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.551036 12 C py 42 -1.417429 5 C s + 44 0.997310 5 C py 6 0.734683 1 C s + 53 0.733077 6 C py 78 0.708784 9 O s + 24 0.681611 3 C s 8 0.653592 1 C py + 45 -0.609065 5 C pz 123 0.611745 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.811007D-01 + MO Center= 2.2D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.982214 4 C s 6 -1.472895 1 C s + 25 -1.398811 3 C px 96 1.151157 11 C s + 17 1.006245 2 C py 34 -0.975076 4 C px + 69 -0.888041 8 O s 97 -0.852443 11 C px + 51 0.798490 6 C s 7 -0.642363 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121476D-01 + MO Center= 7.4D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.421646 3 C s 108 1.408591 12 C pz + 7 -1.366524 1 C px 78 -1.239226 9 O s + 35 1.095996 4 C py 26 1.053346 3 C py + 53 1.040175 6 C py 8 0.988202 1 C py + 15 -0.954248 2 C s 17 0.904384 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.171270D-01 + MO Center= 5.5D-01, -1.0D+00, 2.1D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.423921 2 C s 35 -1.418755 4 C py + 6 1.263872 1 C s 97 -1.237928 11 C px + 8 1.127087 1 C py 51 -1.053962 6 C s + 16 -1.048679 2 C px 61 -1.014269 7 C px + 53 0.995616 6 C py 52 -0.967492 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.369147D-01 + MO Center= 4.1D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.114903 7 C s 108 1.993392 12 C pz + 53 -1.459752 6 C py 8 -1.430442 1 C py + 78 -1.366107 9 O s 51 1.348280 6 C s + 24 -1.054960 3 C s 6 -0.978327 1 C s + 116 0.910901 13 O py 17 -0.814853 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594845D-01 + MO Center= -3.4D-01, -7.2D-01, -8.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.922326 6 C s 97 -1.941048 11 C px + 33 -1.691977 4 C s 52 -1.502661 6 C px + 17 -1.469049 2 C py 96 -1.418432 11 C s + 61 1.121954 7 C px 53 0.761170 6 C py + 60 0.732043 7 C s 98 0.710036 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.920547D-01 + MO Center= 1.3D-01, -1.1D+00, -3.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.295815 1 C s 60 -2.201427 7 C s + 51 2.021508 6 C s 25 1.991681 3 C px + 98 -1.381079 11 C py 69 -1.321035 8 O s + 35 1.251377 4 C py 52 1.208145 6 C px + 61 1.199012 7 C px 53 1.148335 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.918200D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.402410 1 C s 53 2.262079 6 C py + 15 -2.245583 2 C s 24 -1.968842 3 C s + 33 1.951509 4 C s 8 1.706985 1 C py + 16 1.651306 2 C px 34 -1.633996 4 C px + 62 -1.589517 7 C py 26 -1.472651 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.992682D-01 + MO Center= 2.8D-01, -4.9D-01, 1.9D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.264742 6 C py 6 2.010866 1 C s + 15 -1.854965 2 C s 61 1.843463 7 C px + 8 1.752840 1 C py 24 -1.668061 3 C s + 34 -1.661122 4 C px 16 1.541644 2 C px + 33 1.529432 4 C s 26 -1.329226 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116562D-01 + MO Center= 2.9D-01, 2.1D-01, 1.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.471723 1 C s 52 -1.458527 6 C px + 33 1.378149 4 C s 15 -1.324902 2 C s + 24 -1.255889 3 C s 60 1.195414 7 C s + 7 1.185323 1 C px 35 1.097678 4 C py + 62 -1.056820 7 C py 26 -0.950657 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=263716864 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 503 4 0 2008 2008 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03634997 y = -0.02365072 z = 0.07810029 + + moments of inertia (a.u.) + ------------------ + 2480.510517476110 42.809191560419 49.862067630270 + 42.809191560419 1604.524591639529 -43.657736075124 + 49.862067630270 -43.657736075124 3695.503787569701 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.678868 0.066490 0.066490 0.545888 + 1 0 1 0 0.252004 -0.122219 -0.122219 0.496442 + 1 0 0 1 -0.754200 -3.191576 -3.191576 5.628951 + + 2 2 0 0 -51.867150 -405.272933 -405.272933 758.678716 + 2 1 1 0 -6.553543 13.922682 13.922682 -34.398908 + 2 1 0 1 -0.138784 14.663014 14.663014 -29.464812 + 2 0 2 0 -44.816877 -662.536509 -662.536509 1280.256141 + 2 0 1 1 -2.974573 -6.266713 -6.266713 9.558852 + 2 0 0 2 -60.313564 -81.429520 -81.429520 102.545476 + + + Parallel integral file used 503 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.636954 -4.400683 0.337306 0.000116 -0.000385 -0.000335 + 2 C 3.717824 -1.612193 -0.652414 0.000375 -0.001135 0.001048 + 3 C 1.700203 -5.607740 0.290290 -0.000017 0.000345 -0.000090 + 4 C 3.889314 -4.205823 -0.207210 -0.000160 0.000328 -0.000085 + 5 C 0.909025 6.592144 -0.556178 -0.000092 0.000985 0.001871 + 6 C -0.856030 -1.782780 -0.107600 0.000295 -0.001016 -0.000564 + 7 C 1.368596 -0.409217 -0.612284 -0.000393 0.000945 0.000363 + 8 O -5.354060 -2.008775 0.489403 0.000977 0.001426 -0.000226 + 9 O 0.983654 3.512031 2.889060 -0.000373 -0.000173 -0.000182 + 10 O -3.657651 1.822593 -0.427563 -0.000778 -0.000363 0.000468 + 11 C -3.445468 -0.736245 0.020799 -0.000256 -0.000367 0.000470 + 12 C 1.062856 4.028505 0.633874 0.001375 -0.000094 -0.000183 + 13 O 1.347919 2.178707 -1.252935 -0.001429 -0.000058 -0.000849 + 14 H -5.443280 2.302026 -0.269623 -0.000017 -0.000083 -0.000170 + 15 H -2.356788 -5.441902 0.725550 -0.000035 -0.000082 0.000012 + 16 H 5.381366 -0.488835 -1.057174 0.000176 0.000069 -0.000097 + 17 H 1.820262 -7.623091 0.641390 0.000128 -0.000112 0.000094 + 18 H 5.721106 -5.125725 -0.246871 0.000033 -0.000090 -0.000052 + 19 H -0.680789 6.635989 -1.878771 0.000169 -0.000068 -0.000630 + 20 H 0.665150 8.026397 0.899910 -0.000115 -0.000018 -0.000448 + 21 H 2.623776 6.979327 -1.648681 0.000022 -0.000053 -0.000416 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.47 | + ---------------------------------------- + | WALL | 0.07 | 17.47 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -648.49549596 -7.7D-05 0.00162 0.00029 0.01273 0.03783 711.5 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39220 -0.00006 + 2 Stretch 1 6 1.40997 0.00030 + 3 Stretch 1 15 1.08355 0.00007 + 4 Stretch 2 4 1.39552 -0.00038 + 5 Stretch 2 7 1.39683 0.00080 + 6 Stretch 2 16 1.08360 0.00020 + 7 Stretch 3 4 1.40058 -0.00017 + 8 Stretch 3 17 1.08440 0.00013 + 9 Stretch 4 18 1.08491 0.00007 + 10 Stretch 5 12 1.49787 0.00061 + 11 Stretch 5 19 1.09460 0.00027 + 12 Stretch 5 20 1.08922 -0.00032 + 13 Stretch 5 21 1.09526 0.00023 + 14 Stretch 6 7 1.40908 0.00009 + 15 Stretch 6 11 1.47951 0.00032 + 16 Stretch 7 13 1.41085 0.00071 + 17 Stretch 8 11 1.23896 -0.00162 + 18 Stretch 9 12 1.22501 -0.00013 + 19 Stretch 10 11 1.37929 -0.00043 + 20 Stretch 10 14 0.98194 -0.00002 + 21 Stretch 12 13 1.40636 0.00030 + 22 Bend 1 3 4 119.67662 0.00017 + 23 Bend 1 3 17 120.01357 -0.00002 + 24 Bend 1 6 7 118.02014 -0.00001 + 25 Bend 1 6 11 115.86520 0.00009 + 26 Bend 2 4 3 119.92657 0.00016 + 27 Bend 2 4 18 119.74395 -0.00005 + 28 Bend 2 7 6 120.75294 -0.00050 + 29 Bend 2 7 13 116.46293 0.00003 + 30 Bend 3 1 6 121.38898 0.00003 + 31 Bend 3 1 15 121.08015 -0.00004 + 32 Bend 3 4 18 120.32945 -0.00011 + 33 Bend 4 2 7 120.23347 0.00016 + 34 Bend 4 2 16 121.33762 -0.00010 + 35 Bend 4 3 17 120.30970 -0.00015 + 36 Bend 5 12 9 127.57398 -0.00010 + 37 Bend 5 12 13 109.73899 0.00040 + 38 Bend 6 1 15 117.53045 0.00002 + 39 Bend 6 7 13 122.66828 0.00048 + 40 Bend 6 11 8 124.10726 0.00011 + 41 Bend 6 11 10 115.78330 0.00056 + 42 Bend 7 2 16 118.42489 -0.00006 + 43 Bend 7 6 11 126.11355 -0.00008 + 44 Bend 7 13 12 120.38775 -0.00010 + 45 Bend 8 11 10 120.10926 -0.00067 + 46 Bend 9 12 13 122.68473 -0.00030 + 47 Bend 11 10 14 108.50233 -0.00005 + 48 Bend 12 5 19 109.25590 -0.00001 + 49 Bend 12 5 20 109.88391 0.00031 + 50 Bend 12 5 21 110.26256 -0.00006 + 51 Bend 19 5 20 110.27239 -0.00003 + 52 Bend 19 5 21 107.17505 -0.00023 + 53 Bend 20 5 21 109.95077 -0.00001 + 54 Torsion 1 3 4 2 -0.00267 -0.00002 + 55 Torsion 1 3 4 18 179.94073 0.00000 + 56 Torsion 1 6 7 2 -0.39830 -0.00012 + 57 Torsion 1 6 7 13 175.54866 -0.00016 + 58 Torsion 1 6 11 8 0.16382 -0.00002 + 59 Torsion 1 6 11 10 -179.68381 -0.00007 + 60 Torsion 2 4 3 17 -179.88361 0.00002 + 61 Torsion 2 7 6 11 179.20011 -0.00021 + 62 Torsion 2 7 13 12 -104.85988 0.00017 + 63 Torsion 3 1 6 7 0.17730 0.00007 + 64 Torsion 3 1 6 11 -179.46216 0.00015 + 65 Torsion 3 4 2 7 -0.21794 -0.00003 + 66 Torsion 3 4 2 16 -179.47723 0.00006 + 67 Torsion 4 2 7 6 0.42425 0.00010 + 68 Torsion 4 2 7 13 -175.76491 0.00012 + 69 Torsion 4 3 1 6 0.02025 0.00000 + 70 Torsion 4 3 1 15 -179.73895 0.00007 + 71 Torsion 5 12 13 7 -175.78232 -0.00029 + 72 Torsion 6 1 3 17 179.90155 -0.00004 + 73 Torsion 6 7 2 16 179.70486 0.00001 + 74 Torsion 6 7 13 12 79.03063 0.00023 + 75 Torsion 6 11 10 14 -179.22302 -0.00006 + 76 Torsion 7 2 4 18 179.83832 -0.00005 + 77 Torsion 7 6 1 15 179.94474 0.00001 + 78 Torsion 7 6 11 8 -179.44220 0.00007 + 79 Torsion 7 6 11 10 0.71018 0.00001 + 80 Torsion 7 13 12 9 4.73181 -0.00041 + 81 Torsion 8 11 10 14 0.92282 -0.00011 + 82 Torsion 9 12 5 19 -122.33750 -0.00016 + 83 Torsion 9 12 5 20 -1.23111 -0.00000 + 84 Torsion 9 12 5 21 120.12125 0.00016 + 85 Torsion 11 6 1 15 0.30528 0.00009 + 86 Torsion 11 6 7 13 -4.85293 -0.00025 + 87 Torsion 13 7 2 16 3.51571 0.00003 + 88 Torsion 13 12 5 19 58.20847 -0.00029 + 89 Torsion 13 12 5 20 179.31487 -0.00013 + 90 Torsion 13 12 5 21 -59.33277 0.00002 + 91 Torsion 15 1 3 17 0.14234 0.00002 + 92 Torsion 16 2 4 18 0.57903 0.00004 + 93 Torsion 17 3 4 18 0.05980 0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 702.7 + Time prior to 1st pass: 702.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.952D+06 #integrals = 2.199D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66297 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954657220 -1.43D+03 2.01D-04 2.80D-04 721.2 + d= 0,ls=0.0,diis 2 -648.4955371355 -7.14D-05 6.12D-05 1.63D-05 727.6 + d= 0,ls=0.0,diis 3 -648.4955327030 4.43D-06 4.12D-05 6.55D-05 734.0 + d= 0,ls=0.0,diis 4 -648.4955392398 -6.54D-06 6.83D-06 9.27D-07 740.8 + d= 0,ls=0.0,diis 5 -648.4955393156 -7.58D-08 2.84D-06 2.02D-07 747.2 + + + Total DFT energy = -648.495539315605 + One electron energy = -2426.311980299743 + Coulomb energy = 1086.453961629523 + Exchange-Corr. energy = -86.121021816596 + Nuclear repulsion energy = 777.483501171211 + + Numeric. integr. density = 93.999992415232 + + Total iterative time = 44.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019869D+01 + MO Center= 4.7D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123007D+00 + MO Center= -1.6D+00, 4.3D-01, -2.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327497 10 O s 83 0.305641 10 O s + 92 0.214715 11 C s 65 0.204357 8 O s + 69 0.187875 8 O s 114 0.182939 13 O s + 110 0.150913 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113653D+00 + MO Center= 3.7D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328144 13 O s 110 0.292052 13 O s + 74 0.219424 9 O s 78 0.213760 9 O s + 101 0.209097 12 C s 87 -0.162891 10 O s + 83 -0.150174 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039325D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352780 13 O s 74 -0.349892 9 O s + 78 -0.346071 9 O s 110 0.279837 13 O s + 104 -0.218392 12 C pz 73 0.158390 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030051D+00 + MO Center= -2.3D+00, -2.3D-01, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376515 8 O s 65 0.350549 8 O s + 87 -0.351491 10 O s 83 -0.297036 10 O s + 94 -0.186101 11 C py 64 -0.160608 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.823120D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201877 6 C s 2 0.179840 1 C s + 56 0.172412 7 C s 11 0.169204 2 C s + 20 0.166944 3 C s 29 0.167664 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920707D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228144 4 C s 47 -0.224860 6 C s + 20 0.165012 3 C s 33 0.163301 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.856876D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195599 1 C s 11 -0.190101 2 C s + 38 0.184030 5 C s 42 0.165008 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512562D-01 + MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262028 5 C s 42 0.240604 5 C s + 20 -0.184986 3 C s 11 0.154611 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.831835D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209670 11 C s 29 0.192497 4 C s + 96 0.172892 11 C s 84 0.169738 10 O px + 85 -0.164632 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473576D-01 + MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258622 13 O py 20 -0.173659 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.131568D-01 + MO Center= 7.9D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.216242 7 C px 85 -0.186196 10 O py + 48 -0.166174 6 C px 11 0.151112 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913343D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.197557 13 O py 58 -0.185513 7 C py + 85 -0.184410 10 O py 94 0.172367 11 C py + 48 0.154554 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.326059D-01 + MO Center= 1.2D-01, -1.1D+00, -8.8D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197358 11 C py 22 0.193493 3 C py + 13 -0.185624 2 C py 85 -0.185395 10 O py + 124 -0.160656 17 H s 48 0.151876 6 C px + 6 0.150665 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.095067D-01 + MO Center= 2.7D-01, -7.7D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211945 8 O s 30 0.196092 4 C px + 57 -0.193862 7 C px 111 -0.166805 13 O px + 4 -0.165864 1 C py 12 0.159588 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985128D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289632 12 C py 41 0.218232 5 C pz + 76 0.209933 9 O py 40 -0.197852 5 C py + 105 0.171491 12 C s 78 -0.166007 9 O s + 101 0.166605 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.860942D-01 + MO Center= 4.8D-01, -2.9D-01, -5.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203048 4 C px 126 0.160803 18 H s + 51 0.158745 6 C s 85 -0.158736 10 O py + 97 -0.155520 11 C px 31 -0.153770 4 C py + 113 0.150795 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.734200D-01 + MO Center= 2.8D-01, 5.5D-01, 2.1D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.267412 9 O s 77 0.231902 9 O pz + 113 -0.211044 13 O pz 51 0.166765 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.706838D-01 + MO Center= -9.0D-01, -4.8D-01, 8.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.250388 8 O s 84 0.225570 10 O px + 66 -0.199098 8 O px 87 0.191794 10 O s + 67 -0.186303 8 O py 31 -0.158961 4 C py + 65 0.153076 8 O s 92 -0.150168 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598330D-01 + MO Center= -1.2D-01, 1.1D+00, 2.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.237488 5 C px 102 0.210530 12 C px + 75 0.165458 9 O px 69 0.163512 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.536510D-01 + MO Center= -1.2D+00, -2.3D-02, 2.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.292982 11 C pz 86 0.271716 10 O pz + 68 0.253390 8 O pz 90 0.172444 10 O pz + 99 0.163257 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.505183D-01 + MO Center= 5.6D-01, -8.4D-01, -2.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233202 1 C py 12 0.220308 2 C px + 13 0.193543 2 C py 122 0.190351 16 H s + 49 -0.170248 6 C py 3 0.167745 1 C px + 120 -0.167369 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184049D-01 + MO Center= 4.6D-01, 2.7D+00, 7.5D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.332381 5 C pz 130 0.260955 20 H s + 40 0.211970 5 C py 131 0.212091 20 H s + + Vector 36 Occ=2.000000D+00 E=-4.091285D-01 + MO Center= 4.7D-01, 3.1D-03, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276383 9 O pz 104 -0.200336 12 C pz + 113 0.189134 13 O pz 22 0.185701 3 C py + 81 0.154253 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036039D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280715 10 O px 66 0.277439 8 O px + 53 -0.181509 6 C py 85 0.179243 10 O py + 87 0.178317 10 O s 97 0.171872 11 C px + 70 0.167735 8 O px 93 -0.159199 11 C px + 51 -0.155169 6 C s 88 0.151785 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932331D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.244242 13 O px 39 -0.233819 5 C px + 21 -0.223477 3 C px 30 0.204483 4 C px + 3 0.192766 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825410D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213570 4 C py 4 0.194657 1 C py + 22 -0.186502 3 C py 23 0.171140 3 C pz + 14 0.168052 2 C pz 13 -0.160260 2 C py + 124 0.157050 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689919D-01 + MO Center= 2.5D-01, 3.5D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296728 9 O px 102 0.199567 12 C px + 79 0.188010 9 O px 57 -0.181571 7 C px + 30 -0.166860 4 C px 3 -0.162506 1 C px + 21 0.161491 3 C px 39 -0.158603 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.643838D-01 + MO Center= 6.5D-01, -5.8D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276627 13 O pz 117 0.190537 13 O pz + 5 -0.183090 1 C pz 32 -0.183524 4 C pz + 112 -0.168623 13 O py 49 -0.154404 6 C py + 77 0.153449 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.246041D-01 + MO Center= -1.8D+00, 1.0D-01, -3.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.445576 10 O pz 68 -0.380142 8 O pz + 90 0.349419 10 O pz 72 -0.268510 8 O pz + 111 0.169745 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.116609D-01 + MO Center= 4.2D-01, 8.9D-01, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.461690 13 O px 75 -0.348892 9 O px + 115 0.342511 13 O px 79 -0.249259 9 O px + 86 -0.178463 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.881329D-01 + MO Center= -1.8D+00, -2.1D-01, 3.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.437517 8 O py 71 0.289047 8 O py + 66 -0.281857 8 O px 76 -0.268581 9 O py + 51 0.247475 6 C s 85 0.208724 10 O py + 98 0.202108 11 C py 89 0.200158 10 O py + 52 -0.176017 6 C px 70 -0.174383 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845605D-01 + MO Center= -1.3D-01, 9.6D-01, 7.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.487227 9 O py 80 0.315677 9 O py + 67 0.235996 8 O py 42 -0.202720 5 C s + 114 0.189922 13 O s 71 0.158958 8 O py + 66 -0.156689 8 O px 107 0.154895 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.737952D-01 + MO Center= 3.9D-01, -1.5D+00, -4.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318637 6 C pz 32 -0.291801 4 C pz + 14 -0.244430 2 C pz 5 0.235061 1 C pz + 54 0.234331 6 C pz 68 -0.220969 8 O pz + 36 -0.207302 4 C pz 18 -0.170545 2 C pz + 72 -0.162116 8 O pz 9 0.152900 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.616994D-01 + MO Center= 7.4D-01, -9.1D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293916 3 C pz 59 -0.289174 7 C pz + 113 0.243185 13 O pz 14 -0.219335 2 C pz + 27 0.212490 3 C pz 117 0.199326 13 O pz + 5 0.196326 1 C pz 63 -0.174923 7 C pz + 18 -0.166341 2 C pz 76 0.160368 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.413881D-02 + MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332565 11 C pz 36 0.321297 4 C pz + 54 0.284073 6 C pz 32 0.277410 4 C pz + 68 -0.276633 8 O pz 72 -0.266479 8 O pz + 9 -0.250329 1 C pz 99 0.247400 11 C pz + 59 -0.231055 7 C pz 63 -0.227484 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.906399D-02 + MO Center= 8.0D-01, -8.4D-01, 3.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.388124 2 C pz 9 0.382301 1 C pz + 27 -0.355333 3 C pz 63 -0.321736 7 C pz + 59 -0.301285 7 C pz 14 0.294211 2 C pz + 5 0.290027 1 C pz 23 -0.266646 3 C pz + 102 0.248871 12 C px 106 0.223667 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.634603D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.507359 12 C px 106 0.426593 12 C px + 79 -0.359606 9 O px 75 -0.355410 9 O px + 129 0.322257 19 H s 133 -0.303938 21 H s + 15 0.218669 2 C s 61 -0.208674 7 C px + 111 -0.205433 13 O px 27 0.202688 3 C pz + + Vector 51 Occ=0.000000D+00 E= 3.945219D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454273 4 C pz 95 -0.448267 11 C pz + 99 -0.431394 11 C pz 27 -0.331503 3 C pz + 54 0.315299 6 C pz 18 -0.309574 2 C pz + 32 0.291537 4 C pz 72 0.276869 8 O pz + 50 0.258959 6 C pz 68 0.254474 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.991497D-02 + MO Center= -2.5D+00, 1.1D+00, -1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327121 14 H s 87 -0.826572 10 O s + 96 0.510909 11 C s 88 0.440669 10 O px + 52 0.438436 6 C px 60 -0.384698 7 C s + 42 -0.344910 5 C s 129 0.336286 19 H s + 51 -0.275962 6 C s 84 0.274479 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.450454D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962108 18 H s 123 0.828739 16 H s + 33 -0.795500 4 C s 125 0.732497 17 H s + 24 -0.660806 3 C s 42 0.543503 5 C s + 121 0.495284 15 H s 15 -0.487624 2 C s + 114 0.456098 13 O s 6 -0.441868 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.101110D-01 + MO Center= 6.5D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.131910 5 C s 133 -1.158721 21 H s + 131 -0.959812 20 H s 129 -0.830577 19 H s + 105 -0.650784 12 C s 114 0.446876 13 O s + 123 -0.422341 16 H s 125 -0.374927 17 H s + 119 0.343585 14 H s 62 -0.303033 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.281922D-01 + MO Center= 7.8D-01, 1.4D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.054303 17 H s 133 -0.761869 21 H s + 24 -0.735575 3 C s 129 -0.730157 19 H s + 45 -0.707500 5 C pz 131 0.591632 20 H s + 114 -0.581395 13 O s 26 0.506097 3 C py + 127 0.478657 18 H s 42 0.438257 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405556D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.253214 16 H s 24 0.990267 3 C s + 121 -0.953609 15 H s 15 -0.904633 2 C s + 125 -0.825521 17 H s 33 -0.652257 4 C s + 127 0.624772 18 H s 6 0.603937 1 C s + 7 -0.583217 1 C px 129 -0.583991 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.498680D-01 + MO Center= 4.5D-01, -9.9D-01, -4.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.731092 12 C s 54 0.528484 6 C pz + 127 -0.514463 18 H s 33 0.493172 4 C s + 9 -0.486153 1 C pz 131 -0.436893 20 H s + 27 0.434526 3 C pz 36 -0.399785 4 C pz + 44 0.398558 5 C py 121 0.384468 15 H s + + Vector 58 Occ=0.000000D+00 E= 1.597278D-01 + MO Center= 6.0D-01, 1.6D+00, 9.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.433308 20 H s 133 -0.748442 21 H s + 6 -0.722820 1 C s 44 -0.713118 5 C py + 121 0.675262 15 H s 127 -0.674644 18 H s + 45 -0.647492 5 C pz 96 0.602214 11 C s + 105 -0.528527 12 C s 15 -0.525553 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.664071D-01 + MO Center= 1.6D+00, 5.6D-02, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.389085 18 H s 129 1.035040 19 H s + 123 -1.027691 16 H s 16 0.916446 2 C px + 34 -0.904226 4 C px 33 -0.884670 4 C s + 43 0.833302 5 C px 6 0.796980 1 C s + 133 -0.740685 21 H s 125 -0.688253 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.725823D-01 + MO Center= 9.7D-01, 1.7D+00, -5.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.157915 19 H s 133 -1.059245 21 H s + 123 0.963852 16 H s 43 0.949341 5 C px + 127 -0.736379 18 H s 16 -0.684727 2 C px + 125 0.577652 17 H s 105 0.567886 12 C s + 34 0.556049 4 C px 62 0.539288 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.833528D-01 + MO Center= -4.8D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.478868 15 H s 125 -1.151857 17 H s + 15 -1.054157 2 C s 60 0.998768 7 C s + 105 0.948590 12 C s 24 0.914531 3 C s + 8 0.809072 1 C py 26 -0.793405 3 C py + 7 0.710953 1 C px 35 0.674537 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.149670D-01 + MO Center= -1.0D+00, -1.1D-01, 4.4D-04, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.057354 11 C s 6 1.202833 1 C s + 105 1.013822 12 C s 52 0.859185 6 C px + 33 -0.793213 4 C s 121 -0.755498 15 H s + 51 -0.627917 6 C s 89 0.610529 10 O py + 87 -0.558771 10 O s 25 0.502991 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.285762D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.022522 12 C s 42 -1.300752 5 C s + 44 1.023612 5 C py 96 -0.894381 11 C s + 24 -0.847626 3 C s 45 -0.746935 5 C pz + 107 0.713504 12 C py 60 -0.608747 7 C s + 15 0.589440 2 C s 51 0.530663 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.405740D-01 + MO Center= 1.4D-01, -7.3D-01, -8.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.160503 7 C s 33 -1.071445 4 C s + 51 -1.000709 6 C s 16 0.986154 2 C px + 26 0.954970 3 C py 125 0.833047 17 H s + 62 -0.707257 7 C py 17 -0.698571 2 C py + 98 -0.676163 11 C py 69 -0.599935 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689817D-01 + MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.553240 12 C py 42 -1.423768 5 C s + 44 1.000309 5 C py 6 0.730053 1 C s + 53 0.728512 6 C py 78 0.709354 9 O s + 24 0.672010 3 C s 8 0.649198 1 C py + 45 -0.616890 5 C pz 123 0.610071 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807200D-01 + MO Center= 5.7D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.983746 4 C s 6 -1.477893 1 C s + 25 -1.403241 3 C px 96 1.126947 11 C s + 17 1.007334 2 C py 34 -0.978908 4 C px + 69 -0.888354 8 O s 97 -0.859798 11 C px + 51 0.803504 6 C s 7 -0.637915 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122286D-01 + MO Center= 7.2D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.417903 3 C s 108 1.409431 12 C pz + 7 -1.359057 1 C px 78 -1.237971 9 O s + 35 1.081553 4 C py 26 1.054156 3 C py + 53 1.053208 6 C py 8 1.002944 1 C py + 15 -0.936808 2 C s 34 0.914621 4 C px + + Vector 68 Occ=0.000000D+00 E= 3.171881D-01 + MO Center= 5.6D-01, -1.0D+00, 4.4D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.423285 2 C s 35 -1.432987 4 C py + 6 1.260852 1 C s 97 -1.233920 11 C px + 8 1.099678 1 C py 16 -1.036880 2 C px + 51 -1.027050 6 C s 61 -1.002349 7 C px + 53 0.978284 6 C py 52 -0.973030 6 C px + + Vector 69 Occ=0.000000D+00 E= 3.369745D-01 + MO Center= 4.0D-01, 4.6D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.120379 7 C s 108 1.988986 12 C pz + 53 -1.480853 6 C py 8 -1.446910 1 C py + 51 1.359684 6 C s 78 -1.361698 9 O s + 24 -1.029483 3 C s 6 -1.016663 1 C s + 116 0.906953 13 O py 17 -0.803131 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.590195D-01 + MO Center= -3.3D-01, -7.2D-01, -9.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.931178 6 C s 97 -1.927302 11 C px + 33 -1.688490 4 C s 52 -1.499716 6 C px + 17 -1.470675 2 C py 96 -1.430911 11 C s + 61 1.128755 7 C px 53 0.751507 6 C py + 60 0.750267 7 C s 98 0.711827 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.922480D-01 + MO Center= 1.3D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.282920 1 C s 60 -2.195740 7 C s + 51 2.031237 6 C s 25 1.993504 3 C px + 98 -1.375937 11 C py 69 -1.317243 8 O s + 35 1.258266 4 C py 52 1.212025 6 C px + 61 1.197892 7 C px 53 1.130285 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.917690D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.404411 1 C s 53 2.266549 6 C py + 15 -2.246971 2 C s 24 -1.958060 3 C s + 33 1.943806 4 C s 8 1.703962 1 C py + 16 1.651450 2 C px 34 -1.626123 4 C px + 62 -1.589383 7 C py 26 -1.465468 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994703D-01 + MO Center= 3.0D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.287293 6 C py 6 2.063058 1 C s + 15 -1.903965 2 C s 61 1.837676 7 C px + 8 1.766231 1 C py 24 -1.699444 3 C s + 34 -1.679269 4 C px 16 1.563083 2 C px + 33 1.566604 4 C s 26 -1.352761 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.121594D-01 + MO Center= 2.7D-01, 2.0D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.460891 6 C px 6 -1.425831 1 C s + 33 -1.345717 4 C s 15 1.280332 2 C s + 24 1.217827 3 C s 60 -1.196448 7 C s + 7 -1.178835 1 C px 35 -1.107671 4 C py + 62 1.040169 7 C py 26 0.922042 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 4 0 2012 2012 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03300618 y = -0.02233481 z = 0.07818411 + + moments of inertia (a.u.) + ------------------ + 2478.202464417913 46.811497237006 50.030069598778 + 46.811497237006 1601.957342506835 -43.986028198918 + 50.030069598778 -43.986028198918 3690.023107224380 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.669809 -0.078279 -0.078279 0.826366 + 1 0 1 0 0.249836 -0.178765 -0.178765 0.607367 + 1 0 0 1 -0.752272 -3.193927 -3.193927 5.635582 + + 2 2 0 0 -51.888595 -404.486603 -404.486603 757.084610 + 2 1 1 0 -6.593014 15.042647 15.042647 -36.678308 + 2 1 0 1 -0.148882 14.693983 14.693983 -29.536848 + 2 0 2 0 -44.838632 -661.832646 -661.832646 1278.826660 + 2 0 1 1 -2.979457 -6.365703 -6.365703 9.751950 + 2 0 0 2 -60.315602 -81.508788 -81.508788 102.701974 + + + Parallel integral file used 504 records with 0 large values + + Line search: + step= 1.00 grad=-6.1D-05 hess= 1.8D-05 energy= -648.495539 mode=downhill + new step= 1.70 predicted energy= -648.495548 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33758201 -2.32282325 0.18187173 + 2 C 6.0000 1.97320413 -0.85693127 -0.34793031 + 3 C 6.0000 0.89691543 -2.96727725 0.15431266 + 4 C 6.0000 2.05870390 -2.23014261 -0.11222712 + 5 C 6.0000 0.46599743 3.48087313 -0.29682526 + 6 C 6.0000 -0.44741052 -0.93864630 -0.05442830 + 7 C 6.0000 0.73266868 -0.21828676 -0.32263375 + 8 O 8.0000 -2.82892965 -1.05491963 0.25306238 + 9 O 8.0000 0.51818234 1.85660637 1.53221703 + 10 O 8.0000 -1.91960749 0.97454840 -0.22739677 + 11 C 6.0000 -1.81666097 -0.38074084 0.01090415 + 12 C 6.0000 0.55852169 2.12788168 0.33816223 + 13 O 8.0000 0.72800058 1.15228067 -0.66032973 + 14 H 1.0000 -2.86146948 1.23632565 -0.14358783 + 15 H 1.0000 -1.24737367 -2.87295647 0.38806478 + 16 H 1.0000 2.85589010 -0.26672762 -0.56213769 + 17 H 1.0000 0.95499020 -4.03390022 0.33905846 + 18 H 1.0000 3.02573823 -2.72099211 -0.13455049 + 19 H 1.0000 -0.37740511 3.49839625 -0.99368076 + 20 H 1.0000 0.32978932 4.23672897 0.47618570 + 21 H 1.0000 1.37344495 3.69493209 -0.87102688 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.6915697794 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.0221856578 0.6866740187 5.6426930625 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 747.5 + Time prior to 1st pass: 747.5 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.955D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66297 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955118680 -1.43D+03 1.42D-04 1.38D-04 766.0 + d= 0,ls=0.0,diis 2 -648.4955471254 -3.53D-05 4.34D-05 7.97D-06 772.4 + d= 0,ls=0.0,diis 3 -648.4955449582 2.17D-06 2.91D-05 3.17D-05 778.8 + d= 0,ls=0.0,diis 4 -648.4955481699 -3.21D-06 4.87D-06 4.53D-07 785.4 + d= 0,ls=0.0,diis 5 -648.4955482061 -3.62D-08 2.06D-06 1.04D-07 791.8 + + + Total DFT energy = -648.495548206090 + One electron energy = -2426.726545592313 + Coulomb energy = 1086.660685014159 + Exchange-Corr. energy = -86.121257407339 + Nuclear repulsion energy = 777.691569779403 + + Numeric. integr. density = 93.999989841147 + + Total iterative time = 44.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019849D+01 + MO Center= 4.7D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995339 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.122985D+00 + MO Center= -1.6D+00, 4.3D-01, -2.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328567 10 O s 83 0.306529 10 O s + 92 0.214478 11 C s 65 0.203603 8 O s + 69 0.187060 8 O s 114 0.182647 13 O s + 110 0.150662 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113522D+00 + MO Center= 4.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328321 13 O s 110 0.292148 13 O s + 74 0.219489 9 O s 78 0.213815 9 O s + 101 0.209202 12 C s 87 -0.163003 10 O s + 83 -0.150337 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039296D+00 + MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352645 13 O s 74 -0.349913 9 O s + 78 -0.346136 9 O s 110 0.279735 13 O s + 104 -0.218436 12 C pz 73 0.158402 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030274D+00 + MO Center= -2.3D+00, -2.3D-01, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377157 8 O s 65 0.351112 8 O s + 87 -0.350415 10 O s 83 -0.296090 10 O s + 94 -0.185798 11 C py 64 -0.160863 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.823559D-01 + MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202122 6 C s 2 0.179853 1 C s + 56 0.172635 7 C s 11 0.169181 2 C s + 20 0.166633 3 C s 29 0.167356 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920242D-01 + MO Center= 5.8D-01, -8.4D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228842 4 C s 47 -0.225888 6 C s + 20 0.164058 3 C s 33 0.163865 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.857558D-01 + MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195408 1 C s 11 -0.189169 2 C s + 38 0.184766 5 C s 42 0.165605 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.511638D-01 + MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262125 5 C s 42 0.240655 5 C s + 20 -0.185020 3 C s 11 0.154256 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.833019D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209857 11 C s 29 0.192477 4 C s + 96 0.172888 11 C s 84 0.169846 10 O px + 85 -0.166018 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472255D-01 + MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258310 13 O py 20 -0.174015 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.133481D-01 + MO Center= 8.5D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.216901 7 C px 85 -0.186352 10 O py + 48 -0.166125 6 C px 11 0.151381 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913413D-01 + MO Center= 1.3D-01, -2.6D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.197931 13 O py 58 -0.185808 7 C py + 85 -0.184573 10 O py 94 0.172484 11 C py + 48 0.155153 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.325229D-01 + MO Center= 1.3D-01, -1.1D+00, -8.3D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197522 11 C py 22 0.193632 3 C py + 13 -0.185240 2 C py 85 -0.185737 10 O py + 124 -0.160770 17 H s 6 0.151178 1 C s + 48 0.151697 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.096948D-01 + MO Center= 2.6D-01, -7.7D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212918 8 O s 30 0.195188 4 C px + 57 -0.193365 7 C px 111 -0.167078 13 O px + 4 -0.165903 1 C py 12 0.159508 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983648D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289168 12 C py 41 0.218931 5 C pz + 76 0.209883 9 O py 40 -0.197249 5 C py + 105 0.171678 12 C s 78 -0.167105 9 O s + 101 0.167005 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.861227D-01 + MO Center= 4.7D-01, -2.8D-01, -5.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203897 4 C px 51 0.160329 6 C s + 126 0.160386 18 H s 85 -0.158586 10 O py + 97 -0.156272 11 C px 31 -0.152072 4 C py + 113 0.150238 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.734949D-01 + MO Center= 2.6D-01, 5.1D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.263423 9 O s 77 0.228384 9 O pz + 113 -0.209703 13 O pz 51 0.166262 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.707620D-01 + MO Center= -8.6D-01, -4.6D-01, 9.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.247883 8 O s 84 0.221124 10 O px + 66 -0.199290 8 O px 87 0.188955 10 O s + 67 -0.183962 8 O py 31 -0.159602 4 C py + 65 0.152020 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.598066D-01 + MO Center= -1.2D-01, 1.1D+00, 2.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.235291 5 C px 102 0.208511 12 C px + 75 0.164120 9 O px 69 0.162210 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.536806D-01 + MO Center= -1.2D+00, -4.2D-02, 1.7D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.289816 11 C pz 86 0.269630 10 O pz + 68 0.251463 8 O pz 90 0.171198 10 O pz + 99 0.161892 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.506298D-01 + MO Center= 5.4D-01, -8.2D-01, -2.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.232008 1 C py 12 0.218262 2 C px + 13 0.192654 2 C py 122 0.188844 16 H s + 49 -0.170850 6 C py 3 0.165970 1 C px + 120 -0.166029 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.180843D-01 + MO Center= 4.5D-01, 2.7D+00, 8.9D-03, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.331452 5 C pz 130 0.260083 20 H s + 131 0.211545 20 H s 40 0.209781 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.091264D-01 + MO Center= 4.6D-01, -7.2D-03, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275442 9 O pz 104 -0.199630 12 C pz + 113 0.188241 13 O pz 22 0.185792 3 C py + 81 0.153786 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036255D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280476 10 O px 66 0.275290 8 O px + 53 -0.181513 6 C py 85 0.177114 10 O py + 87 0.177564 10 O s 97 0.169615 11 C px + 70 0.166526 8 O px 93 -0.159718 11 C px + 51 -0.152502 6 C s 88 0.152038 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932335D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.244638 13 O px 39 -0.233511 5 C px + 21 -0.223905 3 C px 30 0.205146 4 C px + 3 0.193327 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.825340D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213477 4 C py 4 0.194022 1 C py + 22 -0.185836 3 C py 23 0.171224 3 C pz + 14 0.168405 2 C pz 13 -0.160275 2 C py + 124 0.156603 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689910D-01 + MO Center= 2.5D-01, 3.3D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296498 9 O px 102 0.199262 12 C px + 79 0.187867 9 O px 57 -0.182010 7 C px + 30 -0.167727 4 C px 3 -0.163459 1 C px + 21 0.162945 3 C px 39 -0.157590 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.643272D-01 + MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276960 13 O pz 117 0.190710 13 O pz + 5 -0.182863 1 C pz 32 -0.183130 4 C pz + 112 -0.169786 13 O py 49 -0.154193 6 C py + 77 0.153985 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.248829D-01 + MO Center= -1.8D+00, 1.0D-01, -3.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.444649 10 O pz 68 -0.380427 8 O pz + 90 0.348796 10 O pz 72 -0.268646 8 O pz + 111 0.170943 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.117782D-01 + MO Center= 4.2D-01, 8.9D-01, 1.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.460380 13 O px 75 -0.348793 9 O px + 115 0.341406 13 O px 79 -0.249037 9 O px + 86 -0.179099 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883001D-01 + MO Center= -1.8D+00, -2.5D-01, 3.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.442219 8 O py 71 0.292185 8 O py + 66 -0.285889 8 O px 76 -0.257542 9 O py + 51 0.250724 6 C s 85 0.210587 10 O py + 98 0.203909 11 C py 89 0.202084 10 O py + 52 -0.177364 6 C px 70 -0.177005 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845588D-01 + MO Center= -7.5D-02, 1.0D+00, 7.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.493140 9 O py 80 0.319637 9 O py + 67 0.226325 8 O py 42 -0.204677 5 C s + 114 0.192146 13 O s 107 0.156747 12 C py + 71 0.152542 8 O py 66 -0.150717 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.738148D-01 + MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318253 6 C pz 32 -0.291656 4 C pz + 14 -0.244727 2 C pz 5 0.235067 1 C pz + 54 0.234015 6 C pz 68 -0.220728 8 O pz + 36 -0.207210 4 C pz 18 -0.170796 2 C pz + 72 -0.161924 8 O pz 9 0.152865 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.616205D-01 + MO Center= 7.4D-01, -9.2D-01, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.294231 3 C pz 59 -0.289284 7 C pz + 113 0.243091 13 O pz 14 -0.218748 2 C pz + 27 0.212772 3 C pz 117 0.199116 13 O pz + 5 0.195775 1 C pz 63 -0.174963 7 C pz + 18 -0.165942 2 C pz 76 0.158527 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.420780D-02 + MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333356 11 C pz 36 0.320812 4 C pz + 54 0.283733 6 C pz 32 0.277164 4 C pz + 68 -0.277092 8 O pz 72 -0.266845 8 O pz + 9 -0.250234 1 C pz 99 0.247852 11 C pz + 59 -0.230719 7 C pz 63 -0.227114 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.904241D-02 + MO Center= 8.0D-01, -8.3D-01, 3.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.387815 2 C pz 9 0.381923 1 C pz + 27 -0.354527 3 C pz 63 -0.320917 7 C pz + 59 -0.300371 7 C pz 14 0.293732 2 C pz + 5 0.289681 1 C pz 23 -0.265976 3 C pz + 102 0.251412 12 C px 106 0.225411 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.501145D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.505792 12 C px 106 0.424816 12 C px + 79 -0.358228 9 O px 75 -0.354107 9 O px + 129 0.321917 19 H s 133 -0.303903 21 H s + 15 0.218396 2 C s 61 -0.207315 7 C px + 27 0.204801 3 C pz 111 -0.205189 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.925277D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.454146 4 C pz 95 -0.448040 11 C pz + 99 -0.431139 11 C pz 27 -0.330933 3 C pz + 54 0.315743 6 C pz 18 -0.309729 2 C pz + 32 0.291665 4 C pz 72 0.276408 8 O pz + 50 0.259335 6 C pz 68 0.254235 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.968861D-02 + MO Center= -2.5D+00, 1.1D+00, -1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327426 14 H s 87 -0.827224 10 O s + 96 0.510177 11 C s 88 0.440572 10 O px + 52 0.437678 6 C px 60 -0.383170 7 C s + 42 -0.348933 5 C s 129 0.340645 19 H s + 51 -0.274928 6 C s 84 0.274434 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.454374D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962240 18 H s 123 0.829945 16 H s + 33 -0.796399 4 C s 125 0.733421 17 H s + 24 -0.661086 3 C s 42 0.540948 5 C s + 121 0.496665 15 H s 15 -0.488896 2 C s + 114 0.455363 13 O s 6 -0.442786 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.103662D-01 + MO Center= 6.4D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.132111 5 C s 133 -1.159290 21 H s + 131 -0.961081 20 H s 129 -0.831227 19 H s + 105 -0.647558 12 C s 114 0.445075 13 O s + 123 -0.418713 16 H s 125 -0.375002 17 H s + 119 0.346389 14 H s 62 -0.303295 7 C py + + Vector 55 Occ=0.000000D+00 E= 1.283406D-01 + MO Center= 7.8D-01, 1.2D-01, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.058589 17 H s 133 -0.759219 21 H s + 24 -0.739725 3 C s 129 -0.727150 19 H s + 45 -0.704345 5 C pz 131 0.591912 20 H s + 114 -0.581046 13 O s 26 0.507772 3 C py + 127 0.476999 18 H s 42 0.437694 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.405877D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.251066 16 H s 24 0.988390 3 C s + 121 -0.957462 15 H s 15 -0.903343 2 C s + 125 -0.820834 17 H s 33 -0.659996 4 C s + 127 0.634002 18 H s 6 0.608852 1 C s + 7 -0.584984 1 C px 129 -0.577611 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.499291D-01 + MO Center= 4.5D-01, -9.8D-01, -4.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.736485 12 C s 54 0.529529 6 C pz + 127 -0.506307 18 H s 9 -0.486541 1 C pz + 33 0.487754 4 C s 131 -0.442782 20 H s + 27 0.434829 3 C pz 44 0.402650 5 C py + 36 -0.400551 4 C pz 18 0.377843 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.596874D-01 + MO Center= 6.0D-01, 1.6D+00, 9.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.427774 20 H s 133 -0.742455 21 H s + 6 -0.728146 1 C s 44 -0.707742 5 C py + 127 -0.688746 18 H s 121 0.674981 15 H s + 45 -0.646964 5 C pz 96 0.607607 11 C s + 15 -0.529068 2 C s 105 -0.520532 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.666206D-01 + MO Center= 1.7D+00, 2.1D-03, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.396170 18 H s 123 -1.048193 16 H s + 129 1.014498 19 H s 16 0.931340 2 C px + 34 -0.911370 4 C px 33 -0.885593 4 C s + 43 0.821439 5 C px 6 0.795746 1 C s + 133 -0.729605 21 H s 125 -0.702387 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727348D-01 + MO Center= 9.3D-01, 1.8D+00, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.178502 19 H s 133 -1.073465 21 H s + 43 0.964206 5 C px 123 0.942526 16 H s + 127 -0.711156 18 H s 16 -0.670391 2 C px + 105 0.565281 12 C s 125 0.566313 17 H s + 34 0.539394 4 C px 62 0.531519 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834473D-01 + MO Center= -4.7D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.475548 15 H s 125 -1.150418 17 H s + 15 -1.056004 2 C s 60 0.998448 7 C s + 105 0.951250 12 C s 24 0.916966 3 C s + 8 0.809155 1 C py 26 -0.791206 3 C py + 7 0.708478 1 C px 35 0.674110 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.148283D-01 + MO Center= -1.1D+00, -1.3D-01, 1.7D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.071625 11 C s 6 1.206034 1 C s + 105 0.981905 12 C s 52 0.861468 6 C px + 33 -0.798790 4 C s 121 -0.766722 15 H s + 51 -0.631706 6 C s 89 0.614736 10 O py + 87 -0.561102 10 O s 25 0.502352 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.285400D-01 + MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.040194 12 C s 42 -1.304863 5 C s + 44 1.026070 5 C py 96 -0.864561 11 C s + 24 -0.844537 3 C s 45 -0.754584 5 C pz + 107 0.711579 12 C py 60 -0.606753 7 C s + 15 0.591406 2 C s 116 -0.519147 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.406224D-01 + MO Center= 1.4D-01, -7.4D-01, -8.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165826 7 C s 33 -1.067500 4 C s + 51 -1.000168 6 C s 16 0.986622 2 C px + 26 0.955061 3 C py 125 0.833191 17 H s + 62 -0.706915 7 C py 17 -0.696611 2 C py + 98 -0.677685 11 C py 69 -0.598689 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689183D-01 + MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.554898 12 C py 42 -1.428342 5 C s + 44 1.002493 5 C py 6 0.726123 1 C s + 53 0.725114 6 C py 78 0.709720 9 O s + 24 0.665066 3 C s 8 0.646027 1 C py + 45 -0.622634 5 C pz 123 0.608724 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.804563D-01 + MO Center= 8.1D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.984923 4 C s 6 -1.481685 1 C s + 25 -1.406364 3 C px 96 1.109836 11 C s + 17 1.008262 2 C py 34 -0.981723 4 C px + 69 -0.888638 8 O s 97 -0.865037 11 C px + 51 0.807262 6 C s 7 -0.634795 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122865D-01 + MO Center= 7.2D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.414870 3 C s 108 1.410499 12 C pz + 7 -1.353440 1 C px 78 -1.237434 9 O s + 35 1.071166 4 C py 53 1.062154 6 C py + 26 1.054670 3 C py 8 1.012910 1 C py + 15 -0.924620 2 C s 34 0.919775 4 C px + + Vector 68 Occ=0.000000D+00 E= 3.172255D-01 + MO Center= 5.7D-01, -1.0D+00, 6.1D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.422417 2 C s 35 -1.442723 4 C py + 6 1.258053 1 C s 97 -1.230786 11 C px + 8 1.080038 1 C py 16 -1.028453 2 C px + 51 -1.007821 6 C s 61 -0.993857 7 C px + 52 -0.976757 6 C px 53 0.965680 6 C py + + Vector 69 Occ=0.000000D+00 E= 3.370129D-01 + MO Center= 3.9D-01, 4.5D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.123795 7 C s 108 1.985452 12 C pz + 53 -1.495905 6 C py 8 -1.458253 1 C py + 51 1.366951 6 C s 78 -1.358269 9 O s + 6 -1.043485 1 C s 24 -1.011853 3 C s + 116 0.904113 13 O py 17 -0.794573 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.586925D-01 + MO Center= -3.2D-01, -7.2D-01, -9.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.937712 6 C s 97 -1.917444 11 C px + 33 -1.686041 4 C s 52 -1.497636 6 C px + 17 -1.471988 2 C py 96 -1.439564 11 C s + 61 1.133668 7 C px 60 0.763706 7 C s + 53 0.744249 6 C py 98 0.713236 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.923825D-01 + MO Center= 1.3D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.273776 1 C s 60 -2.191763 7 C s + 51 2.038058 6 C s 25 1.994713 3 C px + 98 -1.372291 11 C py 69 -1.314540 8 O s + 35 1.263021 4 C py 52 1.214729 6 C px + 61 1.197126 7 C px 53 1.117606 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.917313D-01 + MO Center= 2.2D-01, -1.1D+00, -3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.406098 1 C s 53 2.270281 6 C py + 15 -2.248225 2 C s 24 -1.950809 3 C s + 33 1.938626 4 C s 8 1.702295 1 C py + 16 1.651889 2 C px 34 -1.621002 4 C px + 62 -1.589364 7 C py 26 -1.460688 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.996035D-01 + MO Center= 3.1D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.301585 6 C py 6 2.097331 1 C s + 15 -1.936120 2 C s 61 1.832695 7 C px + 8 1.774379 1 C py 24 -1.719478 3 C s + 34 -1.690447 4 C px 33 1.590742 4 C s + 16 1.576889 2 C px 26 -1.367792 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125233D-01 + MO Center= 2.5D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.462036 6 C px 6 -1.394659 1 C s + 33 -1.323834 4 C s 15 1.249885 2 C s + 24 1.192161 3 C s 60 -1.197471 7 C s + 7 -1.173671 1 C px 35 -1.113236 4 C py + 62 1.028584 7 C py 26 0.902826 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 4 0 2012 2012 + data(b): 2.64e+08 2.10e+06 0.00e+00 1.05e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03067170 y = -0.02139380 z = 0.07827219 + + moments of inertia (a.u.) + ------------------ + 2476.579091820053 49.605849182025 50.154811362248 + 49.605849182025 1600.162062385775 -44.237225894158 + 50.154811362248 -44.237225894158 3686.185052336245 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.663549 -0.179318 -0.179318 1.022186 + 1 0 1 0 0.248060 -0.219307 -0.219307 0.686674 + 1 0 0 1 -0.750924 -3.196809 -3.196809 5.642693 + + 2 2 0 0 -51.903465 -403.937967 -403.937967 755.972469 + 2 1 1 0 -6.620788 15.824017 15.824017 -38.268823 + 2 1 0 1 -0.156020 14.717639 14.717639 -29.591298 + 2 0 2 0 -44.853389 -661.337187 -661.337187 1277.820984 + 2 0 1 1 -2.983016 -6.440521 -6.440521 9.898025 + 2 0 0 2 -60.316953 -81.563855 -81.563855 102.810758 + + + Parallel integral file used 504 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.637937 -4.389499 0.343688 -0.001141 0.001119 -0.000259 + 2 C 3.728815 -1.619365 -0.657493 0.000067 0.000420 0.000570 + 3 C 1.694924 -5.607341 0.291609 -0.000347 -0.000525 0.000150 + 4 C 3.890386 -4.214358 -0.212079 0.000537 0.000690 -0.000268 + 5 C 0.880607 6.577896 -0.560918 0.000181 -0.000109 -0.000240 + 6 C -0.845483 -1.773784 -0.102855 0.001168 -0.001154 -0.000699 + 7 C 1.384543 -0.412502 -0.609689 -0.000527 -0.000904 0.000915 + 8 O -5.345902 -1.993509 0.478219 -0.000243 -0.000844 0.000052 + 9 O 0.979223 3.508477 2.895470 -0.000050 -0.000078 0.000368 + 10 O -3.627532 1.841629 -0.429718 -0.000226 0.000655 -0.000019 + 11 C -3.432991 -0.719496 0.020606 -0.000238 0.000841 0.000717 + 12 C 1.055453 4.021113 0.639034 0.000434 -0.000293 0.000692 + 13 O 1.375722 2.177495 -1.247842 -0.000802 0.000893 -0.001505 + 14 H -5.407393 2.336317 -0.271342 0.000708 -0.000268 -0.000102 + 15 H -2.357194 -5.429101 0.733336 0.000445 -0.000225 -0.000051 + 16 H 5.396850 -0.504042 -1.062286 0.000164 -0.000215 0.000023 + 17 H 1.804670 -7.622966 0.640728 -0.000030 0.000089 -0.000008 + 18 H 5.717816 -5.141930 -0.254264 -0.000079 0.000011 -0.000003 + 19 H -0.713192 6.611010 -1.877784 -0.000045 0.000155 -0.000221 + 20 H 0.623211 8.006257 0.899860 -0.000163 -0.000372 -0.000043 + 21 H 2.595435 6.982409 -1.646002 0.000187 0.000112 -0.000068 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.50 | + ---------------------------------------- + | WALL | 0.07 | 17.50 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -648.49554821 -5.2D-05 0.00079 0.00023 0.01468 0.04193 834.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39286 0.00010 + 2 Stretch 1 6 1.40849 -0.00079 + 3 Stretch 1 15 1.08300 -0.00027 + 4 Stretch 2 4 1.39591 -0.00048 + 5 Stretch 2 7 1.39550 -0.00005 + 6 Stretch 2 16 1.08322 0.00001 + 7 Stretch 3 4 1.40149 0.00047 + 8 Stretch 3 17 1.08406 -0.00009 + 9 Stretch 4 18 1.08471 -0.00008 + 10 Stretch 5 12 1.49745 0.00004 + 11 Stretch 5 19 1.09419 0.00018 + 12 Stretch 5 20 1.08969 -0.00027 + 13 Stretch 5 21 1.09498 0.00021 + 14 Stretch 6 7 1.40835 -0.00044 + 15 Stretch 6 11 1.47999 0.00017 + 16 Stretch 7 13 1.41156 0.00055 + 17 Stretch 8 11 1.24010 0.00067 + 18 Stretch 9 12 1.22515 0.00038 + 19 Stretch 10 11 1.37993 0.00036 + 20 Stretch 10 14 0.98115 -0.00076 + 21 Stretch 12 13 1.40624 -0.00013 + 22 Bend 1 3 4 119.67796 -0.00015 + 23 Bend 1 3 17 119.95696 0.00006 + 24 Bend 1 6 7 117.98731 0.00036 + 25 Bend 1 6 11 115.79762 -0.00005 + 26 Bend 2 4 3 119.91739 -0.00016 + 27 Bend 2 4 18 119.75481 0.00009 + 28 Bend 2 7 6 120.94657 0.00025 + 29 Bend 2 7 13 116.29259 -0.00022 + 30 Bend 3 1 6 121.36495 -0.00014 + 31 Bend 3 1 15 120.88332 -0.00016 + 32 Bend 3 4 18 120.32769 0.00007 + 33 Bend 4 2 7 120.10515 -0.00017 + 34 Bend 4 2 16 121.29737 -0.00006 + 35 Bend 4 3 17 120.36507 0.00009 + 36 Bend 5 12 9 127.68444 0.00018 + 37 Bend 5 12 13 109.46277 -0.00038 + 38 Bend 6 1 15 117.75168 0.00030 + 39 Bend 6 7 13 122.64460 -0.00004 + 40 Bend 6 11 8 123.97875 -0.00025 + 41 Bend 6 11 10 115.57123 -0.00020 + 42 Bend 7 2 16 118.59500 0.00023 + 43 Bend 7 6 11 126.21469 -0.00031 + 44 Bend 7 13 12 120.27478 -0.00047 + 45 Bend 8 11 10 120.44880 0.00045 + 46 Bend 9 12 13 122.84564 0.00020 + 47 Bend 11 10 14 108.59688 -0.00006 + 48 Bend 12 5 19 109.39986 0.00017 + 49 Bend 12 5 20 109.48984 -0.00022 + 50 Bend 12 5 21 110.35236 0.00006 + 51 Bend 19 5 20 110.14102 -0.00001 + 52 Bend 19 5 21 107.55901 -0.00006 + 53 Bend 20 5 21 109.87605 0.00007 + 54 Torsion 1 3 4 2 0.01372 -0.00003 + 55 Torsion 1 3 4 18 179.89419 -0.00001 + 56 Torsion 1 6 7 2 -0.25018 -0.00012 + 57 Torsion 1 6 7 13 175.68352 -0.00016 + 58 Torsion 1 6 11 8 -0.11404 -0.00011 + 59 Torsion 1 6 11 10 -179.71320 -0.00005 + 60 Torsion 2 4 3 17 -179.95805 -0.00000 + 61 Torsion 2 7 6 11 179.51308 -0.00020 + 62 Torsion 2 7 13 12 -106.05944 0.00010 + 63 Torsion 3 1 6 7 0.06256 0.00006 + 64 Torsion 3 1 6 11 -179.72530 0.00014 + 65 Torsion 3 4 2 7 -0.19949 -0.00002 + 66 Torsion 3 4 2 16 -179.61820 0.00005 + 67 Torsion 4 2 7 6 0.32164 0.00010 + 68 Torsion 4 2 7 13 -175.85967 0.00013 + 69 Torsion 4 3 1 6 0.05379 0.00001 + 70 Torsion 4 3 1 15 -179.86000 0.00005 + 71 Torsion 5 12 13 7 -174.83323 -0.00017 + 72 Torsion 6 1 3 17 -179.97432 -0.00002 + 73 Torsion 6 7 2 16 179.75593 0.00003 + 74 Torsion 6 7 13 12 77.83017 0.00012 + 75 Torsion 6 11 10 14 -179.02089 -0.00005 + 76 Torsion 7 2 4 18 179.91935 -0.00004 + 77 Torsion 7 6 1 15 179.97895 0.00002 + 78 Torsion 7 6 11 8 -179.88185 -0.00002 + 79 Torsion 7 6 11 10 0.51900 0.00003 + 80 Torsion 7 13 12 9 6.07171 -0.00019 + 81 Torsion 8 11 10 14 1.36468 0.00000 + 82 Torsion 9 12 5 19 -122.02357 -0.00001 + 83 Torsion 9 12 5 20 -1.23434 -0.00006 + 84 Torsion 9 12 5 21 119.82678 -0.00008 + 85 Torsion 11 6 1 15 0.19110 0.00010 + 86 Torsion 11 6 7 13 -4.55322 -0.00025 + 87 Torsion 13 7 2 16 3.57462 0.00006 + 88 Torsion 13 12 5 19 58.93711 -0.00004 + 89 Torsion 13 12 5 20 179.72634 -0.00008 + 90 Torsion 13 12 5 21 -59.21254 -0.00010 + 91 Torsion 15 1 3 17 0.11189 0.00003 + 92 Torsion 16 2 4 18 0.50064 0.00003 + 93 Torsion 17 3 4 18 -0.07759 0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 823.6 + Time prior to 1st pass: 823.6 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66297 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955100020 -1.43D+03 1.82D-04 2.36D-04 842.1 + d= 0,ls=0.0,diis 2 -648.4955723407 -6.23D-05 3.15D-05 4.10D-06 848.6 + d= 0,ls=0.0,diis 3 -648.4955724636 -1.23D-07 1.59D-05 7.30D-06 855.0 + d= 0,ls=0.0,diis 4 -648.4955731882 -7.25D-07 5.41D-06 6.85D-07 861.5 + + + Total DFT energy = -648.495573188242 + One electron energy = -2426.743626592883 + Coulomb energy = 1086.667891007026 + Exchange-Corr. energy = -86.121561980712 + Nuclear repulsion energy = 777.701724378327 + + Numeric. integr. density = 93.999968911760 + + Total iterative time = 37.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019843D+01 + MO Center= 4.6D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123131D+00 + MO Center= -1.6D+00, 4.3D-01, -2.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.329243 10 O s 83 0.307072 10 O s + 92 0.215506 11 C s 65 0.204937 8 O s + 69 0.188305 8 O s 114 0.180157 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113588D+00 + MO Center= 6.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.329123 13 O s 110 0.292812 13 O s + 74 0.220687 9 O s 78 0.214923 9 O s + 101 0.209990 12 C s 87 -0.160352 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039442D+00 + MO Center= 5.8D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353295 13 O s 74 -0.349467 9 O s + 78 -0.345560 9 O s 110 0.280278 13 O s + 104 -0.218278 12 C pz 73 0.158200 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030312D+00 + MO Center= -2.3D+00, -2.2D-01, 4.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376731 8 O s 65 0.350770 8 O s + 87 -0.351287 10 O s 83 -0.296746 10 O s + 94 -0.185787 11 C py 64 -0.160704 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822846D-01 + MO Center= 6.6D-01, -1.4D+00, -8.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201929 6 C s 2 0.179790 1 C s + 56 0.172574 7 C s 11 0.169207 2 C s + 20 0.166794 3 C s 29 0.167441 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920295D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228419 4 C s 47 -0.225364 6 C s + 20 0.164834 3 C s 33 0.163547 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.857873D-01 + MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195251 1 C s 11 -0.189537 2 C s + 38 0.184237 5 C s 42 0.165136 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.511983D-01 + MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262166 5 C s 42 0.240621 5 C s + 20 -0.184905 3 C s 11 0.154591 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.834201D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209687 11 C s 29 0.192522 4 C s + 96 0.172812 11 C s 84 0.169401 10 O px + 85 -0.166055 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472711D-01 + MO Center= 5.4D-01, -1.7D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258760 13 O py 20 -0.173797 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134494D-01 + MO Center= 9.0D-02, -7.2D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.217594 7 C px 85 -0.186177 10 O py + 48 -0.166596 6 C px 11 0.151535 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913970D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.197447 13 O py 58 -0.186021 7 C py + 85 -0.185206 10 O py 94 0.173041 11 C py + 48 0.155708 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.325100D-01 + MO Center= 1.3D-01, -1.1D+00, -8.3D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197678 11 C py 22 0.193654 3 C py + 13 -0.185288 2 C py 85 -0.186141 10 O py + 124 -0.160838 17 H s 6 0.151933 1 C s + 48 0.151489 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.097447D-01 + MO Center= 2.6D-01, -7.6D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212481 8 O s 30 0.195202 4 C px + 57 -0.192635 7 C px 111 -0.167326 13 O px + 4 -0.165254 1 C py 12 0.159346 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983658D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289362 12 C py 41 0.218664 5 C pz + 76 0.209740 9 O py 40 -0.197432 5 C py + 105 0.171667 12 C s 78 -0.166743 9 O s + 101 0.166938 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.862035D-01 + MO Center= 4.7D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204542 4 C px 51 0.161977 6 C s + 126 0.160295 18 H s 85 -0.158612 10 O py + 97 -0.156864 11 C px 31 -0.152128 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734556D-01 + MO Center= 2.7D-01, 5.2D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.264065 9 O s 77 0.229271 9 O pz + 113 -0.211074 13 O pz 51 0.164407 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708029D-01 + MO Center= -8.7D-01, -4.6D-01, 9.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.248295 8 O s 84 0.221469 10 O px + 66 -0.200139 8 O px 87 0.189105 10 O s + 67 -0.184027 8 O py 31 -0.159713 4 C py + 65 0.152313 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599210D-01 + MO Center= -1.3D-01, 1.1D+00, 3.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.233773 5 C px 102 0.207072 12 C px + 75 0.163106 9 O px 69 0.162155 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.537909D-01 + MO Center= -1.2D+00, 2.3D-03, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.290945 11 C pz 86 0.270523 10 O pz + 68 0.252590 8 O pz 90 0.171786 10 O pz + 99 0.162296 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.505124D-01 + MO Center= 5.7D-01, -8.6D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233106 1 C py 12 0.222275 2 C px + 13 0.192851 2 C py 122 0.190927 16 H s + 3 0.169461 1 C px 49 -0.170262 6 C py + 120 -0.167914 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.179643D-01 + MO Center= 4.5D-01, 2.7D+00, 6.7D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.330283 5 C pz 130 0.259683 20 H s + 131 0.211406 20 H s 40 0.209411 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.091049D-01 + MO Center= 4.6D-01, 8.0D-03, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275947 9 O pz 104 -0.199664 12 C pz + 113 0.188781 13 O pz 22 0.184073 3 C py + 81 0.154086 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036317D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280527 10 O px 66 0.274970 8 O px + 53 -0.180995 6 C py 87 0.177614 10 O s + 85 0.176498 10 O py 97 0.169645 11 C px + 70 0.166313 8 O px 93 -0.159462 11 C px + 51 -0.152066 6 C s 88 0.152276 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934142D-01 + MO Center= 7.5D-01, 3.7D-01, -1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.245214 13 O px 39 -0.233853 5 C px + 21 -0.223777 3 C px 30 0.205145 4 C px + 3 0.193186 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.826009D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.214004 4 C py 4 0.194329 1 C py + 22 -0.186767 3 C py 23 0.170295 3 C pz + 14 0.167453 2 C pz 13 -0.161518 2 C py + 124 0.157260 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690909D-01 + MO Center= 2.5D-01, 3.2D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.296143 9 O px 102 0.198899 12 C px + 79 0.187647 9 O px 57 -0.182430 7 C px + 30 -0.168511 4 C px 3 -0.163871 1 C px + 21 0.163361 3 C px 39 -0.156496 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.641571D-01 + MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277284 13 O pz 117 0.190897 13 O pz + 5 -0.183326 1 C pz 32 -0.183709 4 C pz + 112 -0.169789 13 O py 49 -0.154169 6 C py + 77 0.153949 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.249716D-01 + MO Center= -1.8D+00, 1.1D-01, -3.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.444222 10 O pz 68 -0.380108 8 O pz + 90 0.348542 10 O pz 72 -0.268381 8 O pz + 111 0.172810 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.119682D-01 + MO Center= 4.2D-01, 8.8D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.458228 13 O px 75 -0.348223 9 O px + 115 0.339722 13 O px 79 -0.248412 9 O px + 86 -0.180436 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883870D-01 + MO Center= -1.9D+00, -2.5D-01, 3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.443883 8 O py 71 0.293208 8 O py + 66 -0.284919 8 O px 76 -0.255173 9 O py + 51 0.251209 6 C s 85 0.211279 10 O py + 98 0.204668 11 C py 89 0.202719 10 O py + 52 -0.177541 6 C px 70 -0.176280 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845601D-01 + MO Center= -6.4D-02, 1.0D+00, 7.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.494104 9 O py 80 0.320338 9 O py + 67 0.225024 8 O py 42 -0.205310 5 C s + 114 0.192372 13 O s 107 0.157259 12 C py + 71 0.151659 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.737577D-01 + MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318576 6 C pz 32 -0.291438 4 C pz + 14 -0.244208 2 C pz 5 0.234831 1 C pz + 54 0.234370 6 C pz 68 -0.220596 8 O pz + 36 -0.207093 4 C pz 18 -0.170517 2 C pz + 72 -0.161883 8 O pz 9 0.152766 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.614259D-01 + MO Center= 7.4D-01, -9.1D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293540 3 C pz 59 -0.288440 7 C pz + 113 0.244468 13 O pz 14 -0.219379 2 C pz + 27 0.212399 3 C pz 117 0.200281 13 O pz + 5 0.195391 1 C pz 63 -0.174523 7 C pz + 18 -0.166512 2 C pz 76 0.158530 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.430787D-02 + MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333168 11 C pz 36 0.320651 4 C pz + 54 0.283824 6 C pz 32 0.277187 4 C pz + 68 -0.276941 8 O pz 72 -0.266768 8 O pz + 9 -0.250709 1 C pz 99 0.247650 11 C pz + 59 -0.230498 7 C pz 63 -0.226639 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.900700D-02 + MO Center= 8.0D-01, -8.2D-01, 4.0D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.387593 2 C pz 9 0.381409 1 C pz + 27 -0.353624 3 C pz 63 -0.320320 7 C pz + 59 -0.299918 7 C pz 14 0.293451 2 C pz + 5 0.289104 1 C pz 23 -0.265174 3 C pz + 102 0.253810 12 C px 106 0.226958 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.278540D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.504368 12 C px 106 0.423277 12 C px + 79 -0.357141 9 O px 75 -0.352971 9 O px + 129 0.321132 19 H s 133 -0.303516 21 H s + 15 0.218378 2 C s 27 0.206447 3 C pz + 61 -0.206022 7 C px 63 0.204704 7 C pz + + Vector 51 Occ=0.000000D+00 E= 3.925408D-02 + MO Center= -2.6D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453683 4 C pz 95 -0.448429 11 C pz + 99 -0.431523 11 C pz 27 -0.331029 3 C pz + 54 0.315507 6 C pz 18 -0.309464 2 C pz + 32 0.291399 4 C pz 72 0.276684 8 O pz + 50 0.259291 6 C pz 68 0.254439 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.931825D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327456 14 H s 87 -0.826491 10 O s + 96 0.507856 11 C s 88 0.440557 10 O px + 52 0.437749 6 C px 60 -0.380671 7 C s + 42 -0.350526 5 C s 129 0.343554 19 H s + 51 -0.275834 6 C s 84 0.274731 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.457848D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.963682 18 H s 123 0.828934 16 H s + 33 -0.798767 4 C s 125 0.735218 17 H s + 24 -0.662454 3 C s 42 0.543890 5 C s + 121 0.497678 15 H s 15 -0.487178 2 C s + 114 0.456475 13 O s 6 -0.441017 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.105229D-01 + MO Center= 6.3D-01, 2.8D+00, -3.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.128238 5 C s 133 -1.151168 21 H s + 131 -0.968555 20 H s 129 -0.825427 19 H s + 105 -0.647006 12 C s 114 0.448302 13 O s + 123 -0.413418 16 H s 125 -0.385526 17 H s + 119 0.346692 14 H s 127 -0.306533 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283065D-01 + MO Center= 7.7D-01, 1.5D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.050958 17 H s 133 -0.771480 21 H s + 24 -0.734964 3 C s 129 -0.736188 19 H s + 45 -0.706182 5 C pz 114 -0.579303 13 O s + 131 0.580793 20 H s 26 0.504138 3 C py + 127 0.471189 18 H s 42 0.457452 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.406769D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.253988 16 H s 24 0.991556 3 C s + 121 -0.955495 15 H s 15 -0.908362 2 C s + 125 -0.826936 17 H s 33 -0.659619 4 C s + 127 0.634281 18 H s 6 0.606116 1 C s + 7 -0.584567 1 C px 129 -0.567135 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.500351D-01 + MO Center= 4.5D-01, -9.4D-01, -4.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.737443 12 C s 54 0.527948 6 C pz + 127 -0.500689 18 H s 9 -0.484791 1 C pz + 33 0.485984 4 C s 131 -0.474986 20 H s + 27 0.433178 3 C pz 44 0.413374 5 C py + 36 -0.399650 4 C pz 18 0.377080 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595819D-01 + MO Center= 6.1D-01, 1.5D+00, 8.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.410758 20 H s 6 -0.742255 1 C s + 133 -0.741169 21 H s 127 -0.709406 18 H s + 44 -0.693174 5 C py 121 0.684296 15 H s + 45 -0.641945 5 C pz 96 0.614213 11 C s + 15 -0.533157 2 C s 105 -0.503035 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.668144D-01 + MO Center= 1.7D+00, -6.0D-02, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.403702 18 H s 123 -1.069562 16 H s + 129 0.991588 19 H s 16 0.944637 2 C px + 34 -0.919536 4 C px 33 -0.883089 4 C s + 43 0.807908 5 C px 6 0.793771 1 C s + 125 -0.718014 17 H s 133 -0.717066 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.727967D-01 + MO Center= 8.7D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.201551 19 H s 133 -1.084541 21 H s + 43 0.977806 5 C px 123 0.917754 16 H s + 127 -0.681439 18 H s 16 -0.655144 2 C px + 105 0.560203 12 C s 125 0.555999 17 H s + 44 0.528856 5 C py 62 0.525008 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834537D-01 + MO Center= -4.5D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.470353 15 H s 125 -1.145209 17 H s + 15 -1.057036 2 C s 60 1.001561 7 C s + 105 0.954605 12 C s 24 0.915746 3 C s + 8 0.803880 1 C py 26 -0.787312 3 C py + 7 0.707348 1 C px 35 0.673839 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.150332D-01 + MO Center= -1.1D+00, -1.3D-01, -1.0D-05, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.072877 11 C s 6 1.209367 1 C s + 105 0.987054 12 C s 52 0.860893 6 C px + 33 -0.804874 4 C s 121 -0.763430 15 H s + 51 -0.640190 6 C s 89 0.613040 10 O py + 87 -0.561121 10 O s 25 0.506708 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.287415D-01 + MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.041778 12 C s 42 -1.316464 5 C s + 44 1.033151 5 C py 96 -0.865370 11 C s + 24 -0.847322 3 C s 45 -0.754427 5 C pz + 107 0.719419 12 C py 60 -0.592527 7 C s + 15 0.588269 2 C s 116 -0.519642 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.403216D-01 + MO Center= 1.3D-01, -7.5D-01, -8.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.168492 7 C s 33 -1.054269 4 C s + 51 -0.999302 6 C s 16 0.985671 2 C px + 26 0.954836 3 C py 125 0.836098 17 H s + 62 -0.708737 7 C py 17 -0.687909 2 C py + 98 -0.680124 11 C py 69 -0.604910 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690728D-01 + MO Center= 4.2D-01, 1.2D+00, 6.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.548202 12 C py 42 -1.427244 5 C s + 44 0.999430 5 C py 6 0.743167 1 C s + 53 0.736957 6 C py 78 0.709813 9 O s + 24 0.686558 3 C s 8 0.654652 1 C py + 45 -0.620090 5 C pz 123 0.609029 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805267D-01 + MO Center= 1.9D-02, -1.2D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.982253 4 C s 6 -1.472460 1 C s + 25 -1.401316 3 C px 96 1.115656 11 C s + 17 1.009077 2 C py 34 -0.975888 4 C px + 69 -0.881177 8 O s 97 -0.855640 11 C px + 51 0.802908 6 C s 7 -0.636107 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123716D-01 + MO Center= 6.9D-01, -5.5D-01, 2.6D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.392726 3 C s 108 1.433901 12 C pz + 7 -1.337545 1 C px 78 -1.258724 9 O s + 53 1.070945 6 C py 26 1.046675 3 C py + 35 1.036240 4 C py 8 1.029483 1 C py + 34 0.918692 4 C px 15 -0.876499 2 C s + + Vector 68 Occ=0.000000D+00 E= 3.169937D-01 + MO Center= 6.0D-01, -1.1D+00, -1.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.439214 2 C s 35 -1.461317 4 C py + 6 1.245681 1 C s 97 -1.222324 11 C px + 8 1.048431 1 C py 16 -1.028668 2 C px + 61 -0.999108 7 C px 51 -0.987792 6 C s + 52 -0.973345 6 C px 53 0.932505 6 C py + + Vector 69 Occ=0.000000D+00 E= 3.371789D-01 + MO Center= 3.9D-01, 4.3D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.140117 7 C s 108 1.972926 12 C pz + 53 -1.501956 6 C py 8 -1.467766 1 C py + 51 1.386408 6 C s 78 -1.348075 9 O s + 6 -1.055565 1 C s 24 -1.009665 3 C s + 116 0.905451 13 O py 17 -0.812330 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.587317D-01 + MO Center= -3.2D-01, -7.1D-01, -9.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.930966 6 C s 97 -1.932564 11 C px + 33 -1.682582 4 C s 52 -1.496124 6 C px + 17 -1.469824 2 C py 96 -1.429465 11 C s + 61 1.131965 7 C px 53 0.759700 6 C py + 60 0.751381 7 C s 98 0.702667 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.925981D-01 + MO Center= 1.4D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.269558 1 C s 60 -2.185971 7 C s + 51 2.035325 6 C s 25 1.994522 3 C px + 98 -1.370061 11 C py 69 -1.311765 8 O s + 35 1.265354 4 C py 52 1.222603 6 C px + 61 1.199549 7 C px 53 1.105957 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.916378D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.414124 1 C s 53 2.276870 6 C py + 15 -2.261615 2 C s 24 -1.966181 3 C s + 33 1.953226 4 C s 8 1.702725 1 C py + 16 1.660586 2 C px 34 -1.631204 4 C px + 62 -1.606692 7 C py 26 -1.468949 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.995467D-01 + MO Center= 3.2D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.271309 6 C py 6 2.090126 1 C s + 15 -1.936520 2 C s 61 1.791303 7 C px + 8 1.750108 1 C py 24 -1.723542 3 C s + 34 -1.682399 4 C px 33 1.598235 4 C s + 16 1.564816 2 C px 26 -1.365345 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125522D-01 + MO Center= 2.4D-01, 1.7D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.489819 6 C px 6 -1.387676 1 C s + 33 -1.329468 4 C s 15 1.243527 2 C s + 60 -1.217769 7 C s 24 1.195983 3 C s + 7 -1.185899 1 C px 35 -1.126139 4 C py + 62 1.040837 7 C py 26 0.904164 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 3 0 1509 1509 + data(b): 2.64e+08 1.57e+06 0.00e+00 7.91e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02721587 y = -0.02002823 z = 0.07856686 + + moments of inertia (a.u.) + ------------------ + 2477.605261416008 53.126462829865 49.701361791166 + 53.126462829865 1599.332489937997 -45.326887935020 + 49.701361791166 -45.326887935020 3686.345090341028 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.658163 -0.326274 -0.326274 1.310711 + 1 0 1 0 0.245919 -0.278185 -0.278185 0.802288 + 1 0 0 1 -0.750329 -3.208645 -3.208645 5.666961 + + 2 2 0 0 -51.924034 -403.696019 -403.696019 755.468005 + 2 1 1 0 -6.648965 16.814667 16.814667 -40.278298 + 2 1 0 1 -0.169169 14.591667 14.591667 -29.352503 + 2 0 2 0 -44.843060 -661.596449 -661.596449 1278.349837 + 2 0 1 1 -2.992826 -6.734549 -6.734549 10.476272 + 2 0 0 2 -60.317372 -81.571144 -81.571144 102.824915 + + + Parallel integral file used 504 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-05 hess= 1.5D-05 energy= -648.495573 mode=downhill + new step= 1.34 predicted energy= -648.495575 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33609792 -2.32001769 0.18460306 + 2 C 6.0000 1.97762390 -0.86243121 -0.35010663 + 3 C 6.0000 0.89591458 -2.96914120 0.15492366 + 4 C 6.0000 2.05926129 -2.23660256 -0.11453946 + 5 C 6.0000 0.45627788 3.47966997 -0.29701793 + 6 C 6.0000 -0.44342098 -0.93501559 -0.05239736 + 7 C 6.0000 0.74003151 -0.21921607 -0.32104149 + 8 O 8.0000 -2.82676948 -1.04754307 0.24793718 + 9 O 8.0000 0.51933528 1.86055408 1.53449178 + 10 O 8.0000 -1.91355215 0.97867785 -0.22961632 + 11 C 6.0000 -1.81227546 -0.37624593 0.00929517 + 12 C 6.0000 0.55801238 2.12880941 0.34018882 + 13 O 8.0000 0.73991227 1.15145954 -0.65468454 + 14 H 1.0000 -2.85571124 1.24337952 -0.14561638 + 15 H 1.0000 -1.24830793 -2.86657251 0.39110515 + 16 H 1.0000 2.86122277 -0.27408699 -0.56455583 + 17 H 1.0000 0.95001550 -4.03609749 0.33903543 + 18 H 1.0000 3.02472208 -2.73057787 -0.13852487 + 19 H 1.0000 -0.38885230 3.48995153 -0.99104037 + 20 H 1.0000 0.31624245 4.23638672 0.47553046 + 21 H 1.0000 1.36202364 3.69888846 -0.87088531 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.7051652421 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4073272579 0.8415201444 5.6758300811 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 861.9 + Time prior to 1st pass: 861.9 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66297 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955717392 -1.43D+03 6.15D-05 2.68D-05 880.4 + d= 0,ls=0.0,diis 2 -648.4955787931 -7.05D-06 1.70D-05 1.08D-06 886.9 + d= 0,ls=0.0,diis 3 -648.4955784285 3.65D-07 1.10D-05 5.33D-06 893.4 + d= 0,ls=0.0,diis 4 -648.4955789542 -5.26D-07 1.30D-06 1.48D-08 900.2 + + + Total DFT energy = -648.495578954235 + One electron energy = -2426.749664200848 + Coulomb energy = 1086.670659442262 + Exchange-Corr. energy = -86.121739437723 + Nuclear repulsion energy = 777.705165242073 + + Numeric. integr. density = 93.999967949027 + + Total iterative time = 38.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019839D+01 + MO Center= 4.6D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123172D+00 + MO Center= -1.6D+00, 4.3D-01, -2.2D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.329341 10 O s 83 0.307136 10 O s + 92 0.215722 11 C s 65 0.205258 8 O s + 69 0.188612 8 O s 114 0.179658 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113615D+00 + MO Center= 6.5D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.329285 13 O s 110 0.292947 13 O s + 74 0.220927 9 O s 78 0.215133 9 O s + 101 0.210143 12 C s 87 -0.159789 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039492D+00 + MO Center= 5.8D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353451 13 O s 74 -0.349361 9 O s + 78 -0.345409 9 O s 110 0.280406 13 O s + 104 -0.218240 12 C pz 73 0.158153 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030313D+00 + MO Center= -2.3D+00, -2.2D-01, 4.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376617 8 O s 65 0.350687 8 O s + 87 -0.351556 10 O s 83 -0.296947 10 O s + 94 -0.185771 11 C py 64 -0.160665 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822673D-01 + MO Center= 6.7D-01, -1.4D+00, -8.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201844 6 C s 2 0.179770 1 C s + 56 0.172564 7 C s 11 0.169239 2 C s + 20 0.166834 3 C s 29 0.167476 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920283D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228278 4 C s 47 -0.225157 6 C s + 20 0.165069 3 C s 33 0.163442 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858056D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195251 1 C s 11 -0.189695 2 C s + 38 0.183988 5 C s 42 0.164913 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512119D-01 + MO Center= 6.3D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262198 5 C s 42 0.240626 5 C s + 20 -0.184861 3 C s 11 0.154655 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.834551D-01 + MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209614 11 C s 29 0.192527 4 C s + 96 0.172763 11 C s 84 0.169248 10 O px + 85 -0.166061 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472923D-01 + MO Center= 5.4D-01, -1.7D-01, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258916 13 O py 20 -0.173719 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134876D-01 + MO Center= 9.2D-02, -7.2D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.217808 7 C px 85 -0.186115 10 O py + 48 -0.166786 6 C px 11 0.151570 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914197D-01 + MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.197269 13 O py 58 -0.186073 7 C py + 85 -0.185425 10 O py 94 0.173203 11 C py + 48 0.155838 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324989D-01 + MO Center= 1.3D-01, -1.1D+00, -8.4D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197725 11 C py 22 0.193648 3 C py + 85 -0.186277 10 O py 13 -0.185333 2 C py + 124 -0.160850 17 H s 6 0.152173 1 C s + 48 0.151429 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.097657D-01 + MO Center= 2.7D-01, -7.5D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212309 8 O s 30 0.195178 4 C px + 57 -0.192401 7 C px 111 -0.167446 13 O px + 4 -0.165073 1 C py 12 0.159295 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983647D-01 + MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289462 12 C py 41 0.218574 5 C pz + 76 0.209670 9 O py 40 -0.197533 5 C py + 105 0.171675 12 C s 78 -0.166567 9 O s + 101 0.166912 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.862331D-01 + MO Center= 4.7D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204752 4 C px 51 0.162472 6 C s + 126 0.160278 18 H s 85 -0.158636 10 O py + 97 -0.157042 11 C px 31 -0.152164 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734415D-01 + MO Center= 2.7D-01, 5.3D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.264182 9 O s 77 0.229438 9 O pz + 113 -0.211491 13 O pz 51 0.163843 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708171D-01 + MO Center= -8.7D-01, -4.6D-01, 9.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.248368 8 O s 84 0.221541 10 O px + 66 -0.200386 8 O px 87 0.189097 10 O s + 67 -0.183986 8 O py 31 -0.159734 4 C py + 65 0.152370 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599566D-01 + MO Center= -1.3D-01, 1.1D+00, 3.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.233334 5 C px 102 0.206641 12 C px + 69 0.162268 8 O s 75 0.162774 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538201D-01 + MO Center= -1.2D+00, 1.2D-02, 2.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.291154 11 C pz 86 0.270747 10 O pz + 68 0.252839 8 O pz 90 0.171938 10 O pz + 99 0.162369 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.504816D-01 + MO Center= 5.7D-01, -8.6D-01, -2.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233272 1 C py 12 0.223234 2 C px + 13 0.192821 2 C py 122 0.191380 16 H s + 3 0.170297 1 C px 49 -0.170093 6 C py + 120 -0.168301 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.179205D-01 + MO Center= 4.5D-01, 2.7D+00, 5.9D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.329841 5 C pz 130 0.259537 20 H s + 131 0.211351 20 H s 40 0.209302 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090966D-01 + MO Center= 4.5D-01, 1.4D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276189 9 O pz 104 -0.199709 12 C pz + 113 0.188934 13 O pz 22 0.183433 3 C py + 81 0.154223 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036320D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280508 10 O px 66 0.274853 8 O px + 53 -0.180800 6 C py 87 0.177592 10 O s + 85 0.176304 10 O py 97 0.169653 11 C px + 70 0.166235 8 O px 93 -0.159334 11 C px + 51 -0.151894 6 C s 88 0.152331 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934788D-01 + MO Center= 7.5D-01, 3.7D-01, -1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.245462 13 O px 39 -0.233983 5 C px + 21 -0.223720 3 C px 30 0.205124 4 C px + 3 0.193134 1 C px + + Vector 39 Occ=2.000000D+00 E=-3.826265D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.214176 4 C py 4 0.194450 1 C py + 22 -0.187132 3 C py 23 0.169965 3 C pz + 14 0.167126 2 C pz 13 -0.161933 2 C py + 124 0.157512 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691226D-01 + MO Center= 2.5D-01, 3.2D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295981 9 O px 102 0.198788 12 C px + 79 0.187544 9 O px 57 -0.182571 7 C px + 30 -0.168747 4 C px 3 -0.163993 1 C px + 21 0.163474 3 C px 39 -0.156143 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.641064D-01 + MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277383 13 O pz 117 0.190954 13 O pz + 5 -0.183484 1 C pz 32 -0.183910 4 C pz + 112 -0.169766 13 O py 49 -0.154156 6 C py + 77 0.153961 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250018D-01 + MO Center= -1.8D+00, 1.1D-01, -4.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.444013 10 O pz 68 -0.379987 8 O pz + 90 0.348405 10 O pz 72 -0.268279 8 O pz + 111 0.173546 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.120388D-01 + MO Center= 4.2D-01, 8.7D-01, 1.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.457418 13 O px 75 -0.348049 9 O px + 115 0.339093 13 O px 79 -0.248206 9 O px + 86 -0.181005 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884113D-01 + MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.444607 8 O py 71 0.293662 8 O py + 66 -0.284715 8 O px 76 -0.253982 9 O py + 51 0.251456 6 C s 85 0.211591 10 O py + 98 0.204976 11 C py 89 0.203002 10 O py + 52 -0.177658 6 C px 70 -0.176115 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.845508D-01 + MO Center= -5.9D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.494582 9 O py 80 0.320675 9 O py + 67 0.224249 8 O py 42 -0.205590 5 C s + 114 0.192549 13 O s 107 0.157520 12 C py + 71 0.151140 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.737431D-01 + MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318613 6 C pz 32 -0.291330 4 C pz + 14 -0.244113 2 C pz 5 0.234839 1 C pz + 54 0.234429 6 C pz 68 -0.220536 8 O pz + 36 -0.207025 4 C pz 18 -0.170482 2 C pz + 72 -0.161854 8 O pz 9 0.152793 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.613634D-01 + MO Center= 7.4D-01, -9.1D-01, -2.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293308 3 C pz 59 -0.288163 7 C pz + 113 0.244958 13 O pz 14 -0.219453 2 C pz + 27 0.212274 3 C pz 117 0.200699 13 O pz + 5 0.195146 1 C pz 63 -0.174383 7 C pz + 18 -0.166602 2 C pz 76 0.158599 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.433691D-02 + MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333052 11 C pz 36 0.320626 4 C pz + 54 0.283909 6 C pz 32 0.277215 4 C pz + 68 -0.276856 8 O pz 72 -0.266708 8 O pz + 9 -0.250894 1 C pz 99 0.247551 11 C pz + 59 -0.230404 7 C pz 63 -0.226458 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.900237D-02 + MO Center= 8.0D-01, -8.2D-01, 4.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.387560 2 C pz 9 0.381226 1 C pz + 27 -0.353343 3 C pz 63 -0.320174 7 C pz + 59 -0.299815 7 C pz 14 0.293399 2 C pz + 5 0.288918 1 C pz 23 -0.264920 3 C pz + 102 0.254514 12 C px 106 0.227388 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.206881D-03 + MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.503925 12 C px 106 0.422787 12 C px + 79 -0.356822 9 O px 75 -0.352631 9 O px + 129 0.320872 19 H s 133 -0.303398 21 H s + 15 0.218369 2 C s 27 0.206923 3 C pz + 61 -0.205604 7 C px 63 0.205385 7 C pz + + Vector 51 Occ=0.000000D+00 E= 3.926569D-02 + MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.453520 4 C pz 95 -0.448567 11 C pz + 99 -0.431691 11 C pz 27 -0.331128 3 C pz + 54 0.315364 6 C pz 18 -0.309350 2 C pz + 32 0.291298 4 C pz 72 0.276793 8 O pz + 50 0.259225 6 C pz 68 0.254518 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.919466D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327455 14 H s 87 -0.826205 10 O s + 96 0.507017 11 C s 88 0.440548 10 O px + 52 0.437745 6 C px 60 -0.379840 7 C s + 42 -0.351050 5 C s 129 0.344518 19 H s + 51 -0.276111 6 C s 84 0.274834 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.458540D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964139 18 H s 123 0.828649 16 H s + 33 -0.799544 4 C s 125 0.735613 17 H s + 24 -0.662761 3 C s 42 0.544874 5 C s + 121 0.497974 15 H s 15 -0.486621 2 C s + 114 0.456923 13 O s 6 -0.440417 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.105741D-01 + MO Center= 6.3D-01, 2.8D+00, -3.8D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.126809 5 C s 133 -1.148312 21 H s + 131 -0.971039 20 H s 129 -0.823368 19 H s + 105 -0.646919 12 C s 114 0.449502 13 O s + 123 -0.411757 16 H s 125 -0.389079 17 H s + 119 0.346767 14 H s 127 -0.308869 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282932D-01 + MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.048233 17 H s 133 -0.775710 21 H s + 129 -0.739283 19 H s 24 -0.733272 3 C s + 45 -0.706744 5 C pz 114 -0.578680 13 O s + 131 0.576791 20 H s 26 0.502806 3 C py + 127 0.469436 18 H s 42 0.464379 5 C s + + Vector 56 Occ=0.000000D+00 E= 1.407031D-01 + MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.255045 16 H s 24 0.992651 3 C s + 121 -0.955050 15 H s 15 -0.910003 2 C s + 125 -0.828947 17 H s 33 -0.659389 4 C s + 127 0.634153 18 H s 6 0.605271 1 C s + 7 -0.584540 1 C px 129 -0.563600 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.500683D-01 + MO Center= 4.5D-01, -9.2D-01, -4.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.737776 12 C s 54 0.527402 6 C pz + 127 -0.498690 18 H s 9 -0.484150 1 C pz + 33 0.485303 4 C s 131 -0.485828 20 H s + 27 0.432592 3 C pz 44 0.416983 5 C py + 36 -0.399298 4 C pz 18 0.376770 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595472D-01 + MO Center= 6.1D-01, 1.5D+00, 8.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.404840 20 H s 6 -0.747171 1 C s + 133 -0.740613 21 H s 127 -0.716624 18 H s + 44 -0.688188 5 C py 121 0.687419 15 H s + 45 -0.640168 5 C pz 96 0.616227 11 C s + 15 -0.534640 2 C s 105 -0.497029 12 C s + + Vector 59 Occ=0.000000D+00 E= 1.668757D-01 + MO Center= 1.7D+00, -8.2D-02, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.406129 18 H s 123 -1.076790 16 H s + 129 0.983263 19 H s 16 0.949194 2 C px + 34 -0.922273 4 C px 33 -0.882219 4 C s + 43 0.802969 5 C px 6 0.793016 1 C s + 125 -0.723440 17 H s 133 -0.712470 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728170D-01 + MO Center= 8.6D-01, 1.9D+00, -5.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.209599 19 H s 133 -1.088509 21 H s + 43 0.982645 5 C px 123 0.908747 16 H s + 127 -0.670794 18 H s 16 -0.649463 2 C px + 105 0.558409 12 C s 125 0.552103 17 H s + 44 0.530106 5 C py 62 0.522485 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834525D-01 + MO Center= -4.4D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.468551 15 H s 125 -1.143779 17 H s + 15 -1.057394 2 C s 60 1.002728 7 C s + 105 0.955550 12 C s 24 0.915477 3 C s + 8 0.802130 1 C py 26 -0.786209 3 C py + 7 0.706980 1 C px 35 0.673806 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151119D-01 + MO Center= -1.1D+00, -1.3D-01, -6.3D-04, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.072910 11 C s 6 1.210327 1 C s + 105 0.989818 12 C s 52 0.860534 6 C px + 33 -0.806847 4 C s 121 -0.762161 15 H s + 51 -0.642883 6 C s 89 0.612265 10 O py + 87 -0.560965 10 O s 25 0.508175 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.288070D-01 + MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.041738 12 C s 42 -1.320167 5 C s + 44 1.035260 5 C py 96 -0.866703 11 C s + 24 -0.848230 3 C s 45 -0.754130 5 C pz + 107 0.721849 12 C py 15 0.587054 2 C s + 60 -0.587587 7 C s 116 -0.519735 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.402239D-01 + MO Center= 1.2D-01, -7.6D-01, -8.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.169474 7 C s 33 -1.049892 4 C s + 51 -0.998839 6 C s 16 0.985367 2 C px + 26 0.954856 3 C py 125 0.837126 17 H s + 62 -0.709336 7 C py 17 -0.685105 2 C py + 98 -0.680791 11 C py 69 -0.606786 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.691229D-01 + MO Center= 4.2D-01, 1.2D+00, 6.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.545889 12 C py 42 -1.426832 5 C s + 44 0.998363 5 C py 6 0.748760 1 C s + 53 0.740855 6 C py 78 0.709667 9 O s + 24 0.693457 3 C s 8 0.657505 1 C py + 45 -0.619349 5 C pz 123 0.609059 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805536D-01 + MO Center= 2.3D-02, -1.2D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.981424 4 C s 6 -1.469436 1 C s + 25 -1.399577 3 C px 96 1.117941 11 C s + 17 1.009506 2 C py 34 -0.973912 4 C px + 69 -0.878718 8 O s 97 -0.852361 11 C px + 51 0.801242 6 C s 7 -0.636637 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123984D-01 + MO Center= 6.9D-01, -5.4D-01, 2.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.384964 3 C s 108 1.441638 12 C pz + 7 -1.332000 1 C px 78 -1.265817 9 O s + 53 1.073869 6 C py 26 1.043767 3 C py + 8 1.035112 1 C py 35 1.024350 4 C py + 34 0.918145 4 C px 17 0.867257 2 C py + + Vector 68 Occ=0.000000D+00 E= 3.169129D-01 + MO Center= 6.1D-01, -1.1D+00, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.444866 2 C s 35 -1.467506 4 C py + 6 1.241132 1 C s 97 -1.219261 11 C px + 8 1.037695 1 C py 16 -1.028742 2 C px + 61 -1.001040 7 C px 51 -0.981262 6 C s + 52 -0.972161 6 C px 24 -0.941301 3 C s + + Vector 69 Occ=0.000000D+00 E= 3.372295D-01 + MO Center= 3.9D-01, 4.2D-01, 2.2D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.145298 7 C s 108 1.968838 12 C pz + 53 -1.503707 6 C py 8 -1.470820 1 C py + 51 1.393072 6 C s 78 -1.344824 9 O s + 6 -1.059396 1 C s 24 -1.008876 3 C s + 116 0.905835 13 O py 17 -0.818324 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.587576D-01 + MO Center= -3.2D-01, -7.1D-01, -9.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.928786 6 C s 97 -1.937977 11 C px + 33 -1.681193 4 C s 52 -1.495645 6 C px + 17 -1.468937 2 C py 96 -1.426123 11 C s + 61 1.131325 7 C px 53 0.765240 6 C py + 60 0.746803 7 C s 98 0.699091 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.926709D-01 + MO Center= 1.4D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268297 1 C s 60 -2.184020 7 C s + 51 2.034139 6 C s 25 1.994442 3 C px + 98 -1.369485 11 C py 69 -1.310883 8 O s + 35 1.266018 4 C py 52 1.225181 6 C px + 61 1.200330 7 C px 53 1.102179 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.916060D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.417250 1 C s 53 2.279391 6 C py + 15 -2.266548 2 C s 24 -1.971825 3 C s + 33 1.958611 4 C s 8 1.703142 1 C py + 16 1.663822 2 C px 34 -1.634984 4 C px + 62 -1.612892 7 C py 26 -1.472078 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.995275D-01 + MO Center= 3.3D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.260621 6 C py 6 2.087610 1 C s + 15 -1.936521 2 C s 61 1.776565 7 C px + 8 1.741562 1 C py 24 -1.724908 3 C s + 34 -1.679505 4 C px 33 1.600846 4 C s + 16 1.560541 2 C px 26 -1.364552 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125651D-01 + MO Center= 2.4D-01, 1.6D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.499042 6 C px 6 -1.384685 1 C s + 33 -1.330777 4 C s 15 1.240655 2 C s + 60 -1.224197 7 C s 24 1.196688 3 C s + 7 -1.190051 1 C px 35 -1.130875 4 C py + 62 1.044436 7 C py 26 0.904156 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264241152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 504 3 0 1509 1509 + data(b): 2.64e+08 1.57e+06 0.00e+00 7.91e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02605865 y = -0.01956476 z = 0.07867439 + + moments of inertia (a.u.) + ------------------ + 2477.949901394714 54.304754219001 49.548726210022 + 54.304754219001 1599.056836005950 -45.700028070942 + 49.548726210022 -45.700028070942 3686.401805731472 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.656258 -0.375535 -0.375535 1.407327 + 1 0 1 0 0.245081 -0.298219 -0.298219 0.841520 + 1 0 0 1 -0.749751 -3.212790 -3.212790 5.675830 + + 2 2 0 0 -51.932353 -403.616558 -403.616558 755.300763 + 2 1 1 0 -6.658884 17.145862 17.145862 -40.950608 + 2 1 0 1 -0.173004 14.549624 14.549624 -29.272253 + 2 0 2 0 -44.838972 -661.682856 -661.682856 1278.526741 + 2 0 1 1 -2.995030 -6.834591 -6.834591 10.674152 + 2 0 0 2 -60.316698 -81.573230 -81.573230 102.829762 + + + Parallel integral file used 504 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.635133 -4.384198 0.348849 -0.000454 0.000706 -0.000076 + 2 C 3.737167 -1.629759 -0.661606 -0.000135 0.000954 0.000228 + 3 C 1.693033 -5.610863 0.292763 -0.000001 -0.000416 0.000118 + 4 C 3.891440 -4.226566 -0.216448 0.000257 -0.000055 -0.000097 + 5 C 0.862240 6.575623 -0.561283 0.000292 -0.000391 -0.000928 + 6 C -0.837944 -1.766923 -0.099017 0.000447 -0.000006 -0.000739 + 7 C 1.398457 -0.414258 -0.606680 0.000335 -0.001129 0.000533 + 8 O -5.341820 -1.979569 0.468533 0.000022 -0.000064 -0.000186 + 9 O 0.981401 3.515937 2.899769 0.000221 0.000153 -0.000332 + 10 O -3.616089 1.849433 -0.433912 0.000261 -0.000292 -0.000041 + 11 C -3.424704 -0.711002 0.017565 -0.000363 0.000253 0.000738 + 12 C 1.054491 4.022866 0.642864 -0.000126 0.000024 0.000705 + 13 O 1.398231 2.175943 -1.237174 -0.000560 0.000250 -0.000734 + 14 H -5.396512 2.349647 -0.275175 -0.000239 0.000199 0.000046 + 15 H -2.358960 -5.417037 0.739082 0.000220 -0.000165 -0.000047 + 16 H 5.406927 -0.517949 -1.066856 -0.000017 -0.000182 0.000073 + 17 H 1.795269 -7.627118 0.640684 -0.000039 0.000057 -0.000066 + 18 H 5.715896 -5.160044 -0.261774 -0.000042 -0.000030 0.000046 + 19 H -0.734824 6.595052 -1.872795 0.000044 0.000038 0.000184 + 20 H 0.597612 8.005610 0.898622 -0.000174 0.000021 0.000247 + 21 H 2.573851 6.989886 -1.645735 0.000051 0.000074 0.000326 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.51 | + ---------------------------------------- + | WALL | 0.07 | 17.51 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -648.49557895 -3.1D-05 0.00037 0.00012 0.00951 0.02551 944.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39287 0.00017 + 2 Stretch 1 6 1.40923 -0.00028 + 3 Stretch 1 15 1.08328 -0.00011 + 4 Stretch 2 4 1.39660 0.00015 + 5 Stretch 2 7 1.39506 -0.00031 + 6 Stretch 2 16 1.08300 -0.00013 + 7 Stretch 3 4 1.40093 0.00011 + 8 Stretch 3 17 1.08408 -0.00007 + 9 Stretch 4 18 1.08476 -0.00002 + 10 Stretch 5 12 1.49707 -0.00017 + 11 Stretch 5 19 1.09363 -0.00015 + 12 Stretch 5 20 1.09044 0.00021 + 13 Stretch 5 21 1.09442 -0.00011 + 14 Stretch 6 7 1.40893 -0.00017 + 15 Stretch 6 11 1.47979 0.00035 + 16 Stretch 7 13 1.41070 0.00029 + 17 Stretch 8 11 1.23967 -0.00002 + 18 Stretch 9 12 1.22467 -0.00037 + 19 Stretch 10 11 1.37955 -0.00010 + 20 Stretch 10 14 0.98224 0.00029 + 21 Stretch 12 13 1.40644 0.00005 + 22 Bend 1 3 4 119.66455 -0.00012 + 23 Bend 1 3 17 119.94678 0.00005 + 24 Bend 1 6 7 117.86612 0.00003 + 25 Bend 1 6 11 115.75636 -0.00009 + 26 Bend 2 4 3 119.89411 -0.00014 + 27 Bend 2 4 18 119.75945 0.00010 + 28 Bend 2 7 6 120.98949 0.00031 + 29 Bend 2 7 13 116.30385 -0.00014 + 30 Bend 3 1 6 121.45304 0.00002 + 31 Bend 3 1 15 120.91480 -0.00014 + 32 Bend 3 4 18 120.34621 0.00004 + 33 Bend 4 2 7 120.13246 -0.00009 + 34 Bend 4 2 16 121.34814 -0.00003 + 35 Bend 4 3 17 120.38865 0.00008 + 36 Bend 5 12 9 127.63201 0.00002 + 37 Bend 5 12 13 109.55738 -0.00012 + 38 Bend 6 1 15 117.63215 0.00013 + 39 Bend 6 7 13 122.59205 -0.00017 + 40 Bend 6 11 8 124.09421 0.00000 + 41 Bend 6 11 10 115.56588 -0.00007 + 42 Bend 7 2 16 118.51813 0.00012 + 43 Bend 7 6 11 126.37750 0.00006 + 44 Bend 7 13 12 120.52450 -0.00005 + 45 Bend 8 11 10 120.33838 0.00007 + 46 Bend 9 12 13 122.79939 0.00009 + 47 Bend 11 10 14 108.68022 0.00012 + 48 Bend 12 5 19 109.33617 0.00004 + 49 Bend 12 5 20 109.47264 -0.00016 + 50 Bend 12 5 21 110.34602 0.00002 + 51 Bend 19 5 20 110.11082 -0.00001 + 52 Bend 19 5 21 107.75273 0.00009 + 53 Bend 20 5 21 109.80207 0.00002 + 54 Torsion 1 3 4 2 0.06169 -0.00003 + 55 Torsion 1 3 4 18 179.88560 -0.00002 + 56 Torsion 1 6 7 2 -0.04632 -0.00007 + 57 Torsion 1 6 7 13 175.91653 -0.00012 + 58 Torsion 1 6 11 8 -0.15258 -0.00011 + 59 Torsion 1 6 11 10 -179.70221 -0.00005 + 60 Torsion 2 4 3 17 -179.99390 -0.00002 + 61 Torsion 2 7 6 11 179.90991 -0.00015 + 62 Torsion 2 7 13 12 -106.92449 0.00010 + 63 Torsion 3 1 6 7 -0.06357 0.00003 + 64 Torsion 3 1 6 11 179.97556 0.00010 + 65 Torsion 3 4 2 7 -0.17026 -0.00001 + 66 Torsion 3 4 2 16 -179.75296 0.00003 + 67 Torsion 4 2 7 6 0.16334 0.00006 + 68 Torsion 4 2 7 13 -176.04275 0.00010 + 69 Torsion 4 3 1 6 0.05608 0.00002 + 70 Torsion 4 3 1 15 -179.98757 0.00003 + 71 Torsion 5 12 13 7 -174.08269 -0.00010 + 72 Torsion 6 1 3 17 -179.88858 0.00001 + 73 Torsion 6 7 2 16 179.75774 0.00002 + 74 Torsion 6 7 13 12 76.93588 0.00012 + 75 Torsion 6 11 10 14 -178.83859 -0.00001 + 76 Torsion 7 2 4 18 -179.99521 -0.00002 + 77 Torsion 7 6 1 15 179.97870 0.00002 + 78 Torsion 7 6 11 8 179.89038 -0.00004 + 79 Torsion 7 6 11 10 0.34075 0.00002 + 80 Torsion 7 13 12 9 7.05087 -0.00005 + 81 Torsion 8 11 10 14 1.59356 0.00005 + 82 Torsion 9 12 5 19 -121.85155 -0.00001 + 83 Torsion 9 12 5 20 -1.14960 -0.00009 + 84 Torsion 9 12 5 21 119.80453 -0.00016 + 85 Torsion 11 6 1 15 0.01782 0.00008 + 86 Torsion 11 6 7 13 -4.12724 -0.00019 + 87 Torsion 13 7 2 16 3.55166 0.00007 + 88 Torsion 13 12 5 19 59.35162 0.00005 + 89 Torsion 13 12 5 20 -179.94643 -0.00004 + 90 Torsion 13 12 5 21 -58.99230 -0.00011 + 91 Torsion 15 1 3 17 0.06777 0.00002 + 92 Torsion 16 2 4 18 0.42208 0.00002 + 93 Torsion 17 3 4 18 -0.16998 -0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 932.2 + Time prior to 1st pass: 932.2 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.202D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954752896 -1.43D+03 2.49D-04 4.47D-04 950.7 + d= 0,ls=0.0,diis 2 -648.4955967361 -1.21D-04 5.95D-05 1.45D-05 957.2 + d= 0,ls=0.0,diis 3 -648.4955940227 2.71D-06 3.78D-05 5.16D-05 963.7 + d= 0,ls=0.0,diis 4 -648.4955990330 -5.01D-06 9.90D-06 1.48D-06 970.4 + d= 0,ls=0.0,diis 5 -648.4955991656 -1.33D-07 4.07D-06 3.19D-07 976.9 + + + Total DFT energy = -648.495599165596 + One electron energy = -2427.024729105854 + Coulomb energy = 1086.805725191442 + Exchange-Corr. energy = -86.121955300262 + Nuclear repulsion energy = 777.845360049078 + + Numeric. integr. density = 93.999965081188 + + Total iterative time = 44.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019841D+01 + MO Center= 4.5D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123372D+00 + MO Center= -1.6D+00, 4.3D-01, -2.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.330027 10 O s 83 0.307677 10 O s + 92 0.215953 11 C s 65 0.205415 8 O s + 69 0.188683 8 O s 114 0.179072 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113703D+00 + MO Center= 7.7D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.331039 13 O s 110 0.294229 13 O s + 74 0.220272 9 O s 78 0.214514 9 O s + 101 0.209994 12 C s 87 -0.158692 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039502D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352549 13 O s 74 -0.350052 9 O s + 78 -0.346200 9 O s 110 0.279518 13 O s + 104 -0.218098 12 C pz 73 0.158476 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030420D+00 + MO Center= -2.3D+00, -2.1D-01, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376778 8 O s 65 0.350858 8 O s + 87 -0.351479 10 O s 83 -0.296840 10 O s + 94 -0.185407 11 C py 64 -0.160744 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821969D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201593 6 C s 2 0.179715 1 C s + 56 0.172348 7 C s 11 0.169261 2 C s + 20 0.167099 3 C s 29 0.167737 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920786D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227692 4 C s 47 -0.224459 6 C s + 20 0.165979 3 C s 33 0.162912 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858615D-01 + MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195097 1 C s 11 -0.190180 2 C s + 38 0.183150 5 C s 42 0.164132 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512546D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262307 5 C s 42 0.240686 5 C s + 20 -0.184591 3 C s 11 0.155026 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836750D-01 + MO Center= -2.2D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209221 11 C s 29 0.192583 4 C s + 96 0.172478 11 C s 84 0.168648 10 O px + 85 -0.165956 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474081D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259363 13 O py 20 -0.173601 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135223D-01 + MO Center= 1.0D-01, -7.2D-01, -1.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218410 7 C px 85 -0.185417 10 O py + 48 -0.167711 6 C px 11 0.151947 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915703D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.196327 13 O py 58 -0.186003 7 C py + 85 -0.186531 10 O py 94 0.174089 11 C py + 48 0.156029 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324785D-01 + MO Center= 1.3D-01, -1.1D+00, -8.5D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197732 11 C py 22 0.193946 3 C py + 13 -0.185602 2 C py 85 -0.186408 10 O py + 124 -0.160988 17 H s 6 0.152276 1 C s + 48 0.151146 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099036D-01 + MO Center= 2.6D-01, -7.4D-01, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212652 8 O s 30 0.194858 4 C px + 57 -0.191070 7 C px 111 -0.168251 13 O px + 4 -0.164318 1 C py 12 0.158346 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983718D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289622 12 C py 41 0.218107 5 C pz + 76 0.209357 9 O py 40 -0.198106 5 C py + 105 0.171940 12 C s 101 0.166958 12 C s + 78 -0.165915 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863431D-01 + MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.205394 4 C px 51 0.164049 6 C s + 126 0.160098 18 H s 85 -0.159105 10 O py + 97 -0.158186 11 C px 31 -0.151669 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734615D-01 + MO Center= 2.8D-01, 5.5D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.265669 9 O s 77 0.230882 9 O pz + 113 -0.213887 13 O pz 51 0.162201 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709418D-01 + MO Center= -8.6D-01, -4.8D-01, 8.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.247708 8 O s 84 0.222544 10 O px + 66 -0.200347 8 O px 87 0.189971 10 O s + 67 -0.183169 8 O py 31 -0.161426 4 C py + 65 0.152123 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599569D-01 + MO Center= -1.6D-01, 1.1D+00, 3.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.229520 5 C px 102 0.204290 12 C px + 69 0.162169 8 O s 75 0.161427 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538583D-01 + MO Center= -1.2D+00, 5.5D-02, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.289470 11 C pz 86 0.269328 10 O pz + 68 0.252423 8 O pz 90 0.171105 10 O pz + 99 0.161472 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502985D-01 + MO Center= 5.9D-01, -9.0D-01, -3.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233385 1 C py 12 0.226699 2 C px + 13 0.192654 2 C py 122 0.193043 16 H s + 3 0.173589 1 C px 49 -0.169405 6 C py + 120 -0.169755 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.179760D-01 + MO Center= 4.4D-01, 2.7D+00, 3.0D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328350 5 C pz 130 0.259201 20 H s + 131 0.211165 20 H s 40 0.208954 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090363D-01 + MO Center= 4.4D-01, 4.1D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277309 9 O pz 104 -0.199870 12 C pz + 113 0.189348 13 O pz 22 0.180357 3 C py + 81 0.154968 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036966D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280047 10 O px 66 0.274324 8 O px + 53 -0.180324 6 C py 87 0.177375 10 O s + 85 0.175619 10 O py 97 0.169219 11 C px + 70 0.165883 8 O px 93 -0.159178 11 C px + 88 0.152246 10 O px 51 -0.150432 6 C s + + Vector 38 Occ=2.000000D+00 E=-3.936641D-01 + MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.246929 13 O px 39 -0.234606 5 C px + 21 -0.223337 3 C px 30 0.204837 4 C px + 3 0.192626 1 C px 115 0.150792 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.827848D-01 + MO Center= 6.3D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215255 4 C py 4 0.195001 1 C py + 22 -0.188967 3 C py 23 0.168866 3 C pz + 14 0.165851 2 C pz 13 -0.163851 2 C py + 124 0.158845 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690756D-01 + MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295601 9 O px 102 0.198522 12 C px + 79 0.187310 9 O px 57 -0.183507 7 C px + 30 -0.169290 4 C px 3 -0.163855 1 C px + 21 0.163374 3 C px 39 -0.155333 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.640139D-01 + MO Center= 6.6D-01, -5.7D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.277038 13 O pz 117 0.190655 13 O pz + 5 -0.184390 1 C pz 32 -0.185154 4 C pz + 112 -0.169120 13 O py 49 -0.153984 6 C py + 77 0.154017 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252088D-01 + MO Center= -1.8D+00, 1.2D-01, -4.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.442183 10 O pz 68 -0.378956 8 O pz + 90 0.347135 10 O pz 72 -0.267487 8 O pz + 111 0.178100 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.123673D-01 + MO Center= 4.2D-01, 8.5D-01, 1.1D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.452673 13 O px 75 -0.347479 9 O px + 115 0.335501 13 O px 79 -0.247354 9 O px + 86 -0.185073 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885018D-01 + MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.446501 8 O py 71 0.294849 8 O py + 66 -0.284412 8 O px 51 0.252627 6 C s + 76 -0.250460 9 O py 85 0.212185 10 O py + 98 0.205728 11 C py 89 0.203611 10 O py + 52 -0.177709 6 C px 87 -0.177077 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844877D-01 + MO Center= -4.4D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.496274 9 O py 80 0.321939 9 O py + 67 0.221957 8 O py 42 -0.206377 5 C s + 114 0.192655 13 O s 107 0.158263 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.736493D-01 + MO Center= 4.0D-01, -1.4D+00, -4.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318670 6 C pz 32 -0.290824 4 C pz + 14 -0.243299 2 C pz 5 0.234459 1 C pz + 54 0.234520 6 C pz 68 -0.220729 8 O pz + 36 -0.206700 4 C pz 18 -0.169983 2 C pz + 72 -0.162038 8 O pz 9 0.152536 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.611434D-01 + MO Center= 7.5D-01, -9.0D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292687 3 C pz 59 -0.287568 7 C pz + 113 0.246034 13 O pz 14 -0.219913 2 C pz + 27 0.211934 3 C pz 117 0.201510 13 O pz + 5 0.194607 1 C pz 63 -0.174102 7 C pz + 18 -0.167162 2 C pz 76 0.156352 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.450754D-02 + MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333054 11 C pz 36 0.319887 4 C pz + 54 0.283528 6 C pz 32 0.276796 4 C pz + 68 -0.276867 8 O pz 72 -0.266722 8 O pz + 9 -0.251103 1 C pz 99 0.247420 11 C pz + 59 -0.230647 7 C pz 63 -0.226097 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.908357D-02 + MO Center= 8.0D-01, -7.8D-01, 4.8D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.385938 2 C pz 9 0.379122 1 C pz + 27 -0.350325 3 C pz 63 -0.317087 7 C pz + 59 -0.297424 7 C pz 14 0.292102 2 C pz + 5 0.287096 1 C pz 23 -0.262548 3 C pz + 102 0.261751 12 C px 106 0.232712 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.084288D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.499541 12 C px 106 0.418474 12 C px + 79 -0.353345 9 O px 75 -0.349267 9 O px + 129 0.319425 19 H s 133 -0.300699 21 H s + 15 0.217479 2 C s 27 0.212064 3 C pz + 63 0.211107 7 C pz 111 -0.203787 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.931387D-02 + MO Center= -2.6D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452985 4 C pz 95 -0.448771 11 C pz + 99 -0.432143 11 C pz 27 -0.330807 3 C pz + 54 0.315932 6 C pz 18 -0.309410 2 C pz + 32 0.290924 4 C pz 72 0.276837 8 O pz + 50 0.259535 6 C pz 68 0.254509 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.915203D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327436 14 H s 87 -0.826418 10 O s + 96 0.506568 11 C s 52 0.437952 6 C px + 88 0.440015 10 O px 60 -0.377476 7 C s + 42 -0.357381 5 C s 129 0.351050 19 H s + 51 -0.276913 6 C s 84 0.274309 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.465942D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966384 18 H s 123 0.826865 16 H s + 33 -0.802192 4 C s 125 0.737760 17 H s + 24 -0.664632 3 C s 42 0.549900 5 C s + 121 0.498190 15 H s 15 -0.483313 2 C s + 114 0.457651 13 O s 6 -0.438945 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107910D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.121848 5 C s 133 -1.141141 21 H s + 131 -0.977259 20 H s 129 -0.815572 19 H s + 105 -0.645308 12 C s 114 0.452456 13 O s + 123 -0.404601 16 H s 125 -0.399318 17 H s + 119 0.351945 14 H s 127 -0.315956 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282470D-01 + MO Center= 7.5D-01, 2.1D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.035834 17 H s 133 -0.787072 21 H s + 129 -0.750179 19 H s 24 -0.722509 3 C s + 45 -0.709282 5 C pz 114 -0.580280 13 O s + 131 0.564608 20 H s 26 0.497825 3 C py + 42 0.482846 5 C s 127 0.463215 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407704D-01 + MO Center= 1.0D+00, -1.2D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.261588 16 H s 24 0.998839 3 C s + 121 -0.954327 15 H s 15 -0.915724 2 C s + 125 -0.838875 17 H s 33 -0.656248 4 C s + 127 0.631382 18 H s 6 0.601624 1 C s + 7 -0.585323 1 C px 129 -0.546551 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.502076D-01 + MO Center= 4.5D-01, -8.6D-01, -3.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.739477 12 C s 131 -0.530218 20 H s + 54 0.524473 6 C pz 127 -0.490151 18 H s + 9 -0.481607 1 C pz 33 0.482590 4 C s + 27 0.430605 3 C pz 44 0.431770 5 C py + 36 -0.398232 4 C pz 18 0.375204 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595068D-01 + MO Center= 6.2D-01, 1.4D+00, 7.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.383099 20 H s 6 -0.762301 1 C s + 133 -0.750241 21 H s 127 -0.736236 18 H s + 121 0.695543 15 H s 44 -0.665661 5 C py + 45 -0.631903 5 C pz 96 0.623331 11 C s + 15 -0.545613 2 C s 33 0.506714 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.670866D-01 + MO Center= 1.7D+00, -1.1D-01, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.408589 18 H s 123 -1.086942 16 H s + 129 0.972252 19 H s 16 0.952687 2 C px + 34 -0.925473 4 C px 33 -0.875207 4 C s + 43 0.797993 5 C px 6 0.790842 1 C s + 125 -0.731406 17 H s 133 -0.709567 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728094D-01 + MO Center= 8.1D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.220540 19 H s 133 -1.080627 21 H s + 43 0.979509 5 C px 123 0.889492 16 H s + 127 -0.655312 18 H s 16 -0.645694 2 C px + 105 0.557997 12 C s 125 0.559421 17 H s + 44 0.541479 5 C py 62 0.525400 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834559D-01 + MO Center= -3.9D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.457278 15 H s 125 -1.135078 17 H s + 15 -1.058239 2 C s 60 1.002882 7 C s + 105 0.964797 12 C s 24 0.911510 3 C s + 8 0.792566 1 C py 26 -0.780273 3 C py + 7 0.704829 1 C px 35 0.673151 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151649D-01 + MO Center= -1.1D+00, -1.2D-01, -2.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.071925 11 C s 6 1.215408 1 C s + 105 0.984415 12 C s 52 0.862521 6 C px + 33 -0.807507 4 C s 121 -0.762317 15 H s + 51 -0.644623 6 C s 89 0.612470 10 O py + 87 -0.562004 10 O s 25 0.509039 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286738D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.043502 12 C s 42 -1.332058 5 C s + 44 1.042586 5 C py 96 -0.859025 11 C s + 24 -0.847504 3 C s 45 -0.752798 5 C pz + 107 0.729361 12 C py 15 0.580146 2 C s + 60 -0.567837 7 C s 116 -0.520923 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401465D-01 + MO Center= 1.2D-01, -7.8D-01, -8.6D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.171750 7 C s 33 -1.047636 4 C s + 51 -1.004088 6 C s 16 0.983720 2 C px + 26 0.956796 3 C py 125 0.839477 17 H s + 62 -0.713019 7 C py 17 -0.683753 2 C py + 98 -0.678881 11 C py 69 -0.616783 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.692124D-01 + MO Center= 4.2D-01, 1.1D+00, 6.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.539882 12 C py 42 -1.423053 5 C s + 44 0.994927 5 C py 6 0.760886 1 C s + 53 0.751210 6 C py 24 0.709540 3 C s + 78 0.707146 9 O s 8 0.668895 1 C py + 45 -0.617718 5 C pz 123 0.608333 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806097D-01 + MO Center= 3.2D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.980942 4 C s 6 -1.466389 1 C s + 25 -1.396730 3 C px 96 1.114746 11 C s + 17 1.009178 2 C py 34 -0.971469 4 C px + 69 -0.872240 8 O s 97 -0.847487 11 C px + 51 0.804031 6 C s 7 -0.633452 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124700D-01 + MO Center= 6.4D-01, -4.3D-01, 2.8D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.337292 3 C s 108 1.487300 12 C pz + 7 -1.298421 1 C px 78 -1.302937 9 O s + 53 1.094676 6 C py 8 1.069851 1 C py + 26 1.022253 3 C py 35 0.954524 4 C py + 34 0.912546 4 C px 60 -0.847738 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.164546D-01 + MO Center= 6.7D-01, -1.1D+00, -1.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.479505 2 C s 35 -1.506395 4 C py + 6 1.224887 1 C s 97 -1.190742 11 C px + 24 -1.049174 3 C s 16 -1.023837 2 C px + 61 -1.010019 7 C px 8 0.972701 1 C py + 52 -0.965077 6 C px 51 -0.952413 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.372950D-01 + MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.167546 7 C s 108 1.947419 12 C pz + 53 -1.511689 6 C py 8 -1.486956 1 C py + 51 1.421367 6 C s 78 -1.326424 9 O s + 6 -1.071033 1 C s 24 -1.011484 3 C s + 116 0.905420 13 O py 17 -0.841607 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.590714D-01 + MO Center= -3.3D-01, -7.1D-01, -9.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927737 6 C s 97 -1.963720 11 C px + 33 -1.681636 4 C s 52 -1.497507 6 C px + 17 -1.464882 2 C py 96 -1.429281 11 C s + 61 1.131563 7 C px 53 0.801012 6 C py + 60 0.715369 7 C s 98 0.683257 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.929996D-01 + MO Center= 1.5D-01, -1.1D+00, -3.9D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.271540 1 C s 60 -2.184388 7 C s + 51 2.009835 6 C s 25 1.988955 3 C px + 98 -1.372843 11 C py 69 -1.306701 8 O s + 35 1.268311 4 C py 52 1.245368 6 C px + 61 1.198548 7 C px 53 1.094201 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.914294D-01 + MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.432103 1 C s 53 2.299688 6 C py + 15 -2.280795 2 C s 24 -1.997936 3 C s + 33 1.980324 4 C s 8 1.715958 1 C py + 16 1.677041 2 C px 34 -1.656651 4 C px + 62 -1.633420 7 C py 26 -1.486175 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994597D-01 + MO Center= 3.3D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.212565 6 C py 6 2.060216 1 C s + 15 -1.910889 2 C s 24 -1.717141 3 C s + 61 1.719250 7 C px 8 1.707580 1 C py + 34 -1.663140 4 C px 33 1.595147 4 C s + 16 1.532230 2 C px 26 -1.351440 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.128328D-01 + MO Center= 2.3D-01, 1.4D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.543322 6 C px 6 -1.392718 1 C s + 33 -1.348759 4 C s 15 1.249790 2 C s + 60 -1.249040 7 C s 7 -1.217828 1 C px + 24 1.214208 3 C s 35 -1.157417 4 C py + 62 1.071434 7 C py 26 0.914311 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 4 0 2016 2016 + data(b): 2.65e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02151998 y = -0.01785913 z = 0.07917688 + + moments of inertia (a.u.) + ------------------ + 2478.824654127061 59.667261527221 49.563899883814 + 59.667261527221 1596.367072239347 -46.777347312991 + 49.563899883814 -46.777347312991 3683.880786079272 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.650359 -0.568140 -0.568140 1.786640 + 1 0 1 0 0.243278 -0.371295 -0.371295 0.985868 + 1 0 0 1 -0.750625 -3.233835 -3.233835 5.717045 + + 2 2 0 0 -51.976374 -402.805279 -402.805279 753.634185 + 2 1 1 0 -6.677338 18.638871 18.638871 -43.955079 + 2 1 0 1 -0.174488 14.551364 14.551364 -29.277217 + 2 0 2 0 -44.810144 -661.806720 -661.806720 1278.803297 + 2 0 1 1 -3.005206 -7.124890 -7.124890 11.244575 + 2 0 0 2 -60.315568 -81.671335 -81.671335 103.027101 + + + Parallel integral file used 505 records with 0 large values + + Line search: + step= 1.00 grad=-3.1D-05 hess= 1.1D-05 energy= -648.495599 mode=downhill + new step= 1.40 predicted energy= -648.495601 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33443592 -2.31636303 0.19028095 + 2 C 6.0000 1.98317332 -0.87074666 -0.35503235 + 3 C 6.0000 0.89388550 -2.97127938 0.15691941 + 4 C 6.0000 2.05891186 -2.24521337 -0.11888929 + 5 C 6.0000 0.44188738 3.47797488 -0.29503382 + 6 C 6.0000 -0.43703476 -0.93035146 -0.04887924 + 7 C 6.0000 0.74986063 -0.21906864 -0.31991011 + 8 O 8.0000 -2.82130239 -1.03668728 0.24263798 + 9 O 8.0000 0.51508254 1.86131342 1.53844703 + 10 O 8.0000 -1.90175062 0.98594022 -0.23488744 + 11 C 6.0000 -1.80390769 -0.36893551 0.00660834 + 12 C 6.0000 0.55597347 2.12876677 0.34361311 + 13 O 8.0000 0.75771399 1.15151469 -0.64766355 + 14 H 1.0000 -2.84302241 1.25233617 -0.15109196 + 15 H 1.0000 -1.25058013 -2.85646554 0.39855081 + 16 H 1.0000 2.86841065 -0.28529370 -0.57136218 + 17 H 1.0000 0.94328695 -4.03854678 0.34136497 + 18 H 1.0000 3.02221598 -2.74333733 -0.14628998 + 19 H 1.0000 -0.40335456 3.47831572 -0.98897837 + 20 H 1.0000 0.29478221 4.23551156 0.47530559 + 21 H 1.0000 1.34581208 3.70484414 -0.86862568 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.9015078042 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9376904194 1.0444783436 5.7357103244 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 977.3 + Time prior to 1st pass: 977.3 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.203D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955814147 -1.43D+03 9.99D-05 7.16D-05 995.8 + d= 0,ls=0.0,diis 2 -648.4956008963 -1.95D-05 2.39D-05 2.40D-06 1002.3 + d= 0,ls=0.0,diis 3 -648.4956004795 4.17D-07 1.48D-05 7.93D-06 1009.1 + d= 0,ls=0.0,diis 4 -648.4956012815 -8.02D-07 3.90D-06 2.21D-07 1015.6 + + + Total DFT energy = -648.495601281527 + One electron energy = -2427.136081096876 + Coulomb energy = 1086.860827629587 + Exchange-Corr. energy = -86.121855618452 + Nuclear repulsion energy = 777.901507804214 + + Numeric. integr. density = 93.999964094731 + + Total iterative time = 38.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019842D+01 + MO Center= 4.4D-01, 3.5D+00, -3.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123442D+00 + MO Center= -1.6D+00, 4.3D-01, -2.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.330198 10 O s 83 0.307798 10 O s + 92 0.215989 11 C s 65 0.205443 8 O s + 69 0.188685 8 O s 114 0.178994 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113736D+00 + MO Center= 8.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.331605 13 O s 110 0.294634 13 O s + 74 0.220002 9 O s 78 0.214254 9 O s + 101 0.209897 12 C s 87 -0.158414 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039512D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352241 13 O s 74 -0.350305 9 O s + 78 -0.346491 9 O s 110 0.279214 13 O s + 104 -0.218039 12 C pz 73 0.158593 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030455D+00 + MO Center= -2.3D+00, -2.1D-01, 3.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376834 8 O s 65 0.350917 8 O s + 87 -0.351473 10 O s 83 -0.296821 10 O s + 94 -0.185264 11 C py 64 -0.160771 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821650D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201477 6 C s 2 0.179731 1 C s + 56 0.172215 7 C s 11 0.169235 2 C s + 20 0.167262 3 C s 29 0.167860 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920966D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227403 4 C s 47 -0.224111 6 C s + 20 0.166425 3 C s 33 0.162663 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858789D-01 + MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195050 1 C s 11 -0.190449 2 C s + 38 0.182747 5 C s 42 0.163758 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512716D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262349 5 C s 42 0.240708 5 C s + 20 -0.184469 3 C s 11 0.155200 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837558D-01 + MO Center= -2.2D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.209057 11 C s 29 0.192605 4 C s + 96 0.172354 11 C s 84 0.168393 10 O px + 85 -0.165893 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474534D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259533 13 O py 20 -0.173548 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135253D-01 + MO Center= 1.0D-01, -7.2D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218611 7 C px 85 -0.185162 10 O py + 48 -0.168068 6 C px 11 0.152111 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.916235D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.195955 13 O py 85 -0.186941 10 O py + 58 -0.185972 7 C py 94 0.174412 11 C py + 48 0.156098 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324702D-01 + MO Center= 1.4D-01, -1.1D+00, -8.4D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197718 11 C py 22 0.194140 3 C py + 13 -0.185682 2 C py 85 -0.186461 10 O py + 124 -0.161072 17 H s 6 0.152292 1 C s + 48 0.151000 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099587D-01 + MO Center= 2.6D-01, -7.4D-01, -2.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212781 8 O s 30 0.194766 4 C px + 57 -0.190532 7 C px 111 -0.168574 13 O px + 4 -0.163998 1 C py 12 0.157898 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.983765D-01 + MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289650 12 C py 41 0.217915 5 C pz + 76 0.209226 9 O py 40 -0.198301 5 C py + 105 0.172036 12 C s 101 0.166972 12 C s + 78 -0.165683 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863882D-01 + MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.205625 4 C px 51 0.164633 6 C s + 85 -0.159295 10 O py 126 0.160022 18 H s + 97 -0.158616 11 C px 31 -0.151482 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734681D-01 + MO Center= 2.9D-01, 5.5D-01, 2.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.266487 9 O s 77 0.231703 9 O pz + 113 -0.214982 13 O pz 51 0.161495 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709891D-01 + MO Center= -8.6D-01, -4.9D-01, 8.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.247529 8 O s 84 0.223145 10 O px + 66 -0.200345 8 O px 87 0.190466 10 O s + 67 -0.182950 8 O py 31 -0.162113 4 C py + 65 0.152070 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.599564D-01 + MO Center= -1.7D-01, 1.1D+00, 3.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.227988 5 C px 102 0.203355 12 C px + 69 0.162163 8 O s 75 0.160909 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538656D-01 + MO Center= -1.2D+00, 7.1D-02, 2.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.288766 11 C pz 86 0.268724 10 O pz + 68 0.252235 8 O pz 90 0.170749 10 O pz + 99 0.161103 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502216D-01 + MO Center= 6.0D-01, -9.1D-01, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233353 1 C py 12 0.228013 2 C px + 122 0.193658 16 H s 13 0.192529 2 C py + 3 0.174842 1 C px 120 -0.170282 15 H s + 49 -0.169110 6 C py 123 0.150332 16 H s + + Vector 35 Occ=2.000000D+00 E=-4.179989D-01 + MO Center= 4.4D-01, 2.6D+00, 1.7D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327728 5 C pz 130 0.259050 20 H s + 131 0.211075 20 H s 40 0.208795 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090147D-01 + MO Center= 4.4D-01, 5.1D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277703 9 O pz 104 -0.199905 12 C pz + 113 0.189533 13 O pz 22 0.179148 3 C py + 81 0.155237 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037150D-01 + MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279869 10 O px 66 0.274075 8 O px + 53 -0.180113 6 C py 87 0.177311 10 O s + 85 0.175358 10 O py 97 0.169076 11 C px + 70 0.165723 8 O px 93 -0.159043 11 C px + 88 0.152213 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.937420D-01 + MO Center= 7.5D-01, 3.8D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247519 13 O px 39 -0.234874 5 C px + 21 -0.223122 3 C px 30 0.204670 4 C px + 3 0.192337 1 C px 115 0.151226 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.828508D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215677 4 C py 4 0.195211 1 C py + 22 -0.189630 3 C py 23 0.168458 3 C pz + 13 -0.164605 2 C py 14 0.165332 2 C pz + 124 0.159328 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690580D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295475 9 O px 102 0.198404 12 C px + 79 0.187233 9 O px 57 -0.183880 7 C px + 30 -0.169446 4 C px 3 -0.163740 1 C px + 21 0.163280 3 C px 39 -0.155002 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639794D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276894 13 O pz 117 0.190527 13 O pz + 5 -0.184762 1 C pz 32 -0.185648 4 C pz + 112 -0.168887 13 O py 49 -0.153904 6 C py + 77 0.154023 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252854D-01 + MO Center= -1.8D+00, 1.3D-01, -4.4D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.441402 10 O pz 68 -0.378501 8 O pz + 90 0.346590 10 O pz 72 -0.267142 8 O pz + 111 0.180039 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.125015D-01 + MO Center= 4.1D-01, 8.5D-01, 1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.450697 13 O px 75 -0.347191 9 O px + 115 0.333995 13 O px 79 -0.246962 9 O px + 86 -0.186847 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885392D-01 + MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.447002 8 O py 71 0.295152 8 O py + 66 -0.284120 8 O px 51 0.252942 6 C s + 76 -0.249617 9 O py 85 0.212304 10 O py + 98 0.205920 11 C py 89 0.203740 10 O py + 52 -0.177646 6 C px 87 -0.177191 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844687D-01 + MO Center= -4.0D-02, 1.0D+00, 7.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.496691 9 O py 80 0.322273 9 O py + 67 0.221532 8 O py 42 -0.206604 5 C s + 114 0.192550 13 O s 107 0.158447 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.736085D-01 + MO Center= 4.0D-01, -1.4D+00, -4.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318677 6 C pz 32 -0.290630 4 C pz + 14 -0.242967 2 C pz 5 0.234344 1 C pz + 54 0.234540 6 C pz 68 -0.220787 8 O pz + 36 -0.206580 4 C pz 18 -0.169778 2 C pz + 72 -0.162097 8 O pz 9 0.152466 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.610511D-01 + MO Center= 7.5D-01, -9.0D-01, -2.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292442 3 C pz 59 -0.287354 7 C pz + 113 0.246450 13 O pz 14 -0.220148 2 C pz + 27 0.211806 3 C pz 117 0.201809 13 O pz + 5 0.194370 1 C pz 63 -0.173998 7 C pz + 18 -0.167424 2 C pz 76 0.155321 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.457058D-02 + MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.333036 11 C pz 36 0.319614 4 C pz + 54 0.283380 6 C pz 32 0.276642 4 C pz + 68 -0.276850 8 O pz 72 -0.266706 8 O pz + 9 -0.251209 1 C pz 99 0.247354 11 C pz + 59 -0.230714 7 C pz 63 -0.225924 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.911540D-02 + MO Center= 8.0D-01, -7.7D-01, 5.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.385178 2 C pz 9 0.378247 1 C pz + 27 -0.349128 3 C pz 63 -0.315791 7 C pz + 59 -0.296412 7 C pz 14 0.291495 2 C pz + 5 0.286341 1 C pz 102 0.264721 12 C px + 23 -0.261607 3 C pz 106 0.234891 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.038226D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.497694 12 C px 106 0.416667 12 C px + 79 -0.351873 9 O px 75 -0.347849 9 O px + 129 0.318785 19 H s 133 -0.299557 21 H s + 15 0.217042 2 C s 27 0.214215 3 C pz + 63 0.213436 7 C pz 111 -0.203367 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.933745D-02 + MO Center= -2.6D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452775 4 C pz 95 -0.448855 11 C pz + 99 -0.432331 11 C pz 27 -0.330627 3 C pz + 54 0.316118 6 C pz 18 -0.309518 2 C pz + 32 0.290773 4 C pz 72 0.276856 8 O pz + 50 0.259631 6 C pz 68 0.254510 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.914282D-02 + MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327398 14 H s 87 -0.826481 10 O s + 96 0.506365 11 C s 52 0.438009 6 C px + 88 0.439793 10 O px 60 -0.376503 7 C s + 42 -0.359928 5 C s 129 0.353624 19 H s + 51 -0.277226 6 C s 84 0.274093 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.469076D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967410 18 H s 123 0.825976 16 H s + 33 -0.803306 4 C s 125 0.738936 17 H s + 24 -0.665598 3 C s 42 0.551683 5 C s + 121 0.498371 15 H s 15 -0.481902 2 C s + 114 0.457762 13 O s 6 -0.438420 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.108792D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.119818 5 C s 133 -1.138240 21 H s + 131 -0.979850 20 H s 129 -0.812213 19 H s + 105 -0.644783 12 C s 114 0.453766 13 O s + 123 -0.401538 16 H s 125 -0.403463 17 H s + 119 0.353970 14 H s 127 -0.318636 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282278D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.030981 17 H s 133 -0.791747 21 H s + 129 -0.754250 19 H s 24 -0.718349 3 C s + 45 -0.710147 5 C pz 114 -0.580784 13 O s + 131 0.559518 20 H s 26 0.495880 3 C py + 42 0.490311 5 C s 127 0.460188 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407980D-01 + MO Center= 1.0D+00, -1.2D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.263772 16 H s 24 1.001029 3 C s + 121 -0.954003 15 H s 15 -0.917827 2 C s + 125 -0.842580 17 H s 33 -0.655494 4 C s + 127 0.631094 18 H s 6 0.600412 1 C s + 7 -0.585583 1 C px 129 -0.539830 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.502649D-01 + MO Center= 4.5D-01, -8.3D-01, -3.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.740188 12 C s 131 -0.548194 20 H s + 54 0.523225 6 C pz 127 -0.486428 18 H s + 9 -0.480444 1 C pz 33 0.481205 4 C s + 44 0.437742 5 C py 27 0.429663 3 C pz + 36 -0.397716 4 C pz 18 0.374585 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594926D-01 + MO Center= 6.2D-01, 1.4D+00, 6.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.373811 20 H s 6 -0.768538 1 C s + 133 -0.753770 21 H s 127 -0.743920 18 H s + 121 0.699070 15 H s 44 -0.656378 5 C py + 45 -0.628235 5 C pz 96 0.626068 11 C s + 15 -0.550154 2 C s 33 0.514278 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.671701D-01 + MO Center= 1.7D+00, -1.2D-01, -3.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.409582 18 H s 123 -1.091410 16 H s + 129 0.967658 19 H s 16 0.954375 2 C px + 34 -0.926796 4 C px 33 -0.872292 4 C s + 43 0.795712 5 C px 6 0.789690 1 C s + 125 -0.734796 17 H s 133 -0.707980 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728113D-01 + MO Center= 7.9D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.225102 19 H s 133 -1.077571 21 H s + 43 0.978430 5 C px 123 0.881513 16 H s + 127 -0.648853 18 H s 16 -0.644025 2 C px + 125 0.562493 17 H s 105 0.557334 12 C s + 44 0.545611 5 C py 62 0.526414 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834520D-01 + MO Center= -3.7D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.452491 15 H s 125 -1.131080 17 H s + 15 -1.058546 2 C s 60 1.002549 7 C s + 105 0.968852 12 C s 24 0.909866 3 C s + 8 0.788641 1 C py 26 -0.777491 3 C py + 7 0.703665 1 C px 35 0.672810 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.151944D-01 + MO Center= -1.1D+00, -1.2D-01, -3.0D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.071402 11 C s 6 1.217464 1 C s + 105 0.982624 12 C s 52 0.863204 6 C px + 33 -0.807763 4 C s 121 -0.762046 15 H s + 51 -0.645280 6 C s 89 0.612490 10 O py + 87 -0.562347 10 O s 25 0.509521 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.286237D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.043766 12 C s 42 -1.336660 5 C s + 44 1.045275 5 C py 96 -0.856222 11 C s + 24 -0.847467 3 C s 45 -0.752197 5 C pz + 107 0.732292 12 C py 15 0.577402 2 C s + 60 -0.560013 7 C s 116 -0.521326 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401296D-01 + MO Center= 1.2D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.172325 7 C s 33 -1.046748 4 C s + 51 -1.006085 6 C s 16 0.982901 2 C px + 26 0.957542 3 C py 125 0.840229 17 H s + 62 -0.714443 7 C py 17 -0.683136 2 C py + 98 -0.678139 11 C py 69 -0.620813 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.692507D-01 + MO Center= 4.2D-01, 1.1D+00, 7.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.537081 12 C py 42 -1.421224 5 C s + 44 0.993298 5 C py 6 0.766179 1 C s + 53 0.755636 6 C py 24 0.716143 3 C s + 78 0.705882 9 O s 8 0.673666 1 C py + 45 -0.617028 5 C pz 123 0.608208 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806313D-01 + MO Center= 3.6D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.980614 4 C s 6 -1.465077 1 C s + 25 -1.395607 3 C px 96 1.113460 11 C s + 17 1.008951 2 C py 34 -0.970322 4 C px + 69 -0.869409 8 O s 97 -0.845307 11 C px + 51 0.804870 6 C s 7 -0.632335 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124927D-01 + MO Center= 6.1D-01, -3.9D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.313585 3 C s 108 1.507253 12 C pz + 78 -1.319153 9 O s 7 -1.281969 1 C px + 53 1.104139 6 C py 8 1.085348 1 C py + 26 1.011497 3 C py 35 0.921706 4 C py + 34 0.909327 4 C px 60 -0.850769 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.162783D-01 + MO Center= 6.9D-01, -1.2D+00, -2.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.494120 2 C s 35 -1.523738 4 C py + 6 1.218268 1 C s 97 -1.177888 11 C px + 24 -1.098524 3 C s 16 -1.020989 2 C px + 61 -1.013329 7 C px 52 -0.962245 6 C px + 8 0.943204 1 C py 51 -0.938849 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.373227D-01 + MO Center= 3.9D-01, 3.6D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.176375 7 C s 108 1.938736 12 C pz + 53 -1.514773 6 C py 8 -1.493309 1 C py + 51 1.432361 6 C s 78 -1.318971 9 O s + 6 -1.075388 1 C s 24 -1.012361 3 C s + 116 0.905265 13 O py 17 -0.850848 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.592075D-01 + MO Center= -3.3D-01, -7.1D-01, -9.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927639 6 C s 97 -1.973940 11 C px + 33 -1.681763 4 C s 52 -1.498020 6 C px + 17 -1.463076 2 C py 96 -1.430459 11 C s + 61 1.131702 7 C px 53 0.815121 6 C py + 60 0.702680 7 C s 35 -0.675582 4 C py + + Vector 71 Occ=0.000000D+00 E= 3.931350D-01 + MO Center= 1.5D-01, -1.1D+00, -4.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.272662 1 C s 60 -2.184367 7 C s + 51 1.999891 6 C s 25 1.986732 3 C px + 98 -1.374129 11 C py 69 -1.304909 8 O s + 35 1.269582 4 C py 52 1.253257 6 C px + 61 1.197572 7 C px 53 1.090755 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.913628D-01 + MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.438146 1 C s 53 2.307742 6 C py + 15 -2.286735 2 C s 24 -2.008575 3 C s + 33 1.989209 4 C s 8 1.721064 1 C py + 16 1.682439 2 C px 34 -1.665429 4 C px + 62 -1.641757 7 C py 26 -1.491929 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994338D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.193182 6 C py 6 2.049157 1 C s + 15 -1.900715 2 C s 24 -1.713874 3 C s + 8 1.693747 1 C py 61 1.696213 7 C px + 34 -1.656367 4 C px 33 1.592758 4 C s + 16 1.520983 2 C px 26 -1.346151 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.129477D-01 + MO Center= 2.3D-01, 1.3D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.561676 6 C px 6 -1.396439 1 C s + 33 -1.356379 4 C s 15 1.253851 2 C s + 60 -1.259358 7 C s 7 -1.229357 1 C px + 24 1.221591 3 C s 35 -1.168497 4 C py + 62 1.082525 7 C py 26 0.918689 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01971258 y = -0.01716639 z = 0.07940386 + + moments of inertia (a.u.) + ------------------ + 2479.175469247712 61.795919127198 49.571895350476 + 61.795919127198 1595.298316252577 -47.226015923061 + 49.571895350476 -47.226015923061 3682.881836828929 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.648195 -0.644748 -0.644748 1.937690 + 1 0 1 0 0.243351 -0.400564 -0.400564 1.044478 + 1 0 0 1 -0.751366 -3.243538 -3.243538 5.735710 + + 2 2 0 0 -51.995154 -402.484062 -402.484062 752.972970 + 2 1 1 0 -6.684817 19.231280 19.231280 -45.147378 + 2 1 0 1 -0.175443 14.552543 14.552543 -29.280529 + 2 0 2 0 -44.804058 -661.858596 -661.858596 1278.913135 + 2 0 1 1 -3.009548 -7.245657 -7.245657 11.481766 + 2 0 0 2 -60.315350 -81.710707 -81.710707 103.106065 + + + Parallel integral file used 505 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.631992 -4.377291 0.359579 0.000414 -0.000240 0.000223 + 2 C 3.747654 -1.645473 -0.670914 -0.000207 0.000335 -0.000013 + 3 C 1.689199 -5.614904 0.296535 0.000336 0.000200 0.000003 + 4 C 3.890779 -4.242838 -0.224668 -0.000309 -0.000607 0.000078 + 5 C 0.835046 6.572420 -0.557533 0.000182 -0.000153 -0.000705 + 6 C -0.825876 -1.758109 -0.092368 -0.000595 0.000568 -0.000460 + 7 C 1.417031 -0.413980 -0.604542 0.000762 0.000031 -0.000028 + 8 O -5.331488 -1.959055 0.458519 0.000112 0.000095 -0.000220 + 9 O 0.973365 3.517372 2.907243 0.000418 -0.000043 0.000272 + 10 O -3.593788 1.863157 -0.443873 -0.000082 -0.000273 -0.000014 + 11 C -3.408891 -0.697187 0.012488 -0.000092 -0.000009 0.000341 + 12 C 1.050638 4.022786 0.649335 -0.000526 0.000229 -0.000498 + 13 O 1.431872 2.176047 -1.223907 -0.000149 -0.000388 0.000079 + 14 H -5.372533 2.366572 -0.285522 0.000099 0.000036 0.000139 + 15 H -2.363254 -5.397937 0.753152 -0.000180 -0.000037 -0.000027 + 16 H 5.420510 -0.539127 -1.079718 -0.000077 0.000055 0.000077 + 17 H 1.782554 -7.631747 0.645086 -0.000051 -0.000035 -0.000119 + 18 H 5.711160 -5.184156 -0.276448 0.000018 -0.000003 0.000089 + 19 H -0.762230 6.573064 -1.868898 -0.000008 -0.000029 0.000242 + 20 H 0.557058 8.003956 0.898197 -0.000108 0.000168 0.000084 + 21 H 2.543216 7.001140 -1.641465 0.000044 0.000099 0.000458 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.53 | + ---------------------------------------- + | WALL | 0.07 | 17.52 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -648.49560128 -2.2D-05 0.00046 0.00011 0.01437 0.04042 1061.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39241 -0.00001 + 2 Stretch 1 6 1.41023 0.00031 + 3 Stretch 1 15 1.08370 0.00016 + 4 Stretch 2 4 1.39666 0.00046 + 5 Stretch 2 7 1.39534 -0.00023 + 6 Stretch 2 16 1.08314 -0.00005 + 7 Stretch 3 4 1.40019 -0.00034 + 8 Stretch 3 17 1.08421 0.00001 + 9 Stretch 4 18 1.08482 0.00002 + 10 Stretch 5 12 1.49708 0.00004 + 11 Stretch 5 19 1.09361 -0.00015 + 12 Stretch 5 20 1.09038 0.00019 + 13 Stretch 5 21 1.09433 -0.00018 + 14 Stretch 6 7 1.41000 0.00019 + 15 Stretch 6 11 1.47872 -0.00008 + 16 Stretch 7 13 1.40925 -0.00010 + 17 Stretch 8 11 1.23963 -0.00018 + 18 Stretch 9 12 1.22508 0.00026 + 19 Stretch 10 11 1.37970 -0.00026 + 20 Stretch 10 14 0.98183 -0.00007 + 21 Stretch 12 13 1.40654 0.00008 + 22 Bend 1 3 4 119.65779 0.00004 + 23 Bend 1 3 17 119.94146 -0.00004 + 24 Bend 1 6 7 117.84940 -0.00016 + 25 Bend 1 6 11 115.72359 -0.00002 + 26 Bend 2 4 3 119.90034 0.00004 + 27 Bend 2 4 18 119.72013 -0.00001 + 28 Bend 2 7 6 120.88124 -0.00003 + 29 Bend 2 7 13 116.32386 0.00015 + 30 Bend 3 1 6 121.49246 0.00007 + 31 Bend 3 1 15 121.06101 0.00000 + 32 Bend 3 4 18 120.37902 -0.00003 + 33 Bend 4 2 7 120.21807 0.00004 + 34 Bend 4 2 16 121.42439 0.00002 + 35 Bend 4 3 17 120.40053 -0.00000 + 36 Bend 5 12 9 127.60891 -0.00005 + 37 Bend 5 12 13 109.66055 0.00014 + 38 Bend 6 1 15 117.44620 -0.00007 + 39 Bend 6 7 13 122.68440 -0.00012 + 40 Bend 6 11 8 124.14412 0.00003 + 41 Bend 6 11 10 115.58285 -0.00002 + 42 Bend 7 2 16 118.35729 -0.00007 + 43 Bend 7 6 11 126.42642 0.00018 + 44 Bend 7 13 12 120.73186 0.00019 + 45 Bend 8 11 10 120.27160 -0.00001 + 46 Bend 9 12 13 122.71532 -0.00009 + 47 Bend 11 10 14 108.63226 0.00003 + 48 Bend 12 5 19 109.26100 -0.00004 + 49 Bend 12 5 20 109.57381 0.00002 + 50 Bend 12 5 21 110.33383 -0.00002 + 51 Bend 19 5 20 110.10905 -0.00004 + 52 Bend 19 5 21 107.80344 0.00015 + 53 Bend 20 5 21 109.73761 -0.00007 + 54 Torsion 1 3 4 2 0.16561 -0.00003 + 55 Torsion 1 3 4 18 179.90610 -0.00003 + 56 Torsion 1 6 7 2 0.27077 -0.00003 + 57 Torsion 1 6 7 13 176.30713 -0.00006 + 58 Torsion 1 6 11 8 -0.10034 -0.00009 + 59 Torsion 1 6 11 10 -179.66568 -0.00010 + 60 Torsion 2 4 3 17 179.99413 -0.00004 + 61 Torsion 2 7 6 11 -179.43764 -0.00008 + 62 Torsion 2 7 13 12 -108.33839 0.00003 + 63 Torsion 3 1 6 7 -0.24593 0.00000 + 64 Torsion 3 1 6 11 179.49364 0.00005 + 65 Torsion 3 4 2 7 -0.14037 0.00001 + 66 Torsion 3 4 2 16 -179.95605 0.00001 + 67 Torsion 4 2 7 6 -0.08243 0.00002 + 68 Torsion 4 2 7 13 -176.36079 0.00006 + 69 Torsion 4 3 1 6 0.03104 0.00003 + 70 Torsion 4 3 1 15 179.81756 0.00001 + 71 Torsion 5 12 13 7 -172.96181 0.00004 + 72 Torsion 6 1 3 17 -179.79828 0.00003 + 73 Torsion 6 7 2 16 179.73884 0.00002 + 74 Torsion 6 7 13 12 75.45665 0.00007 + 75 Torsion 6 11 10 14 -178.60824 0.00008 + 76 Torsion 7 2 4 18 -179.88258 0.00001 + 77 Torsion 7 6 1 15 179.96014 0.00002 + 78 Torsion 7 6 11 8 179.61348 -0.00004 + 79 Torsion 7 6 11 10 0.04814 -0.00005 + 80 Torsion 7 13 12 9 8.35845 0.00012 + 81 Torsion 8 11 10 14 1.80829 0.00007 + 82 Torsion 9 12 5 19 -121.59728 -0.00003 + 83 Torsion 9 12 5 20 -0.88163 -0.00009 + 84 Torsion 9 12 5 21 120.04995 -0.00018 + 85 Torsion 11 6 1 15 -0.30029 0.00006 + 86 Torsion 11 6 7 13 -3.40128 -0.00011 + 87 Torsion 13 7 2 16 3.46048 0.00006 + 88 Torsion 13 12 5 19 59.80494 0.00006 + 89 Torsion 13 12 5 20 -179.47941 -0.00001 + 90 Torsion 13 12 5 21 -58.54782 -0.00009 + 91 Torsion 15 1 3 17 -0.01176 0.00002 + 92 Torsion 16 2 4 18 0.30174 0.00001 + 93 Torsion 17 3 4 18 -0.26538 -0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1047.6 + Time prior to 1st pass: 1047.6 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.954D+06 #integrals = 2.204D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955850153 -1.43D+03 1.07D-04 8.62D-05 1066.0 + d= 0,ls=0.0,diis 2 -648.4956092180 -2.42D-05 2.02D-05 1.72D-06 1072.5 + d= 0,ls=0.0,diis 3 -648.4956092882 -7.02D-08 1.20D-05 3.07D-06 1079.0 + d= 0,ls=0.0,diis 4 -648.4956095974 -3.09D-07 3.66D-06 2.55D-07 1085.5 + + + Total DFT energy = -648.495609597410 + One electron energy = -2427.212026383128 + Coulomb energy = 1086.898151180114 + Exchange-Corr. energy = -86.121858439648 + Nuclear repulsion energy = 777.940124045251 + + Numeric. integr. density = 93.999965692036 + + Total iterative time = 38.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019839D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123359D+00 + MO Center= -1.6D+00, 4.4D-01, -2.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327765 10 O s 83 0.305539 10 O s + 92 0.214428 11 C s 65 0.204007 8 O s + 69 0.187567 8 O s 114 0.183606 13 O s + 110 0.151340 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113863D+00 + MO Center= 4.9D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328878 13 O s 110 0.292382 13 O s + 74 0.218783 9 O s 78 0.212933 9 O s + 101 0.208595 12 C s 87 -0.162996 10 O s + 83 -0.150639 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039710D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352571 13 O s 74 -0.350227 9 O s + 78 -0.346357 9 O s 110 0.279446 13 O s + 104 -0.218166 12 C pz 73 0.158558 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030320D+00 + MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376812 8 O s 65 0.350869 8 O s + 87 -0.351777 10 O s 83 -0.297067 10 O s + 94 -0.185037 11 C py 64 -0.160747 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822052D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201588 6 C s 2 0.179756 1 C s + 56 0.172227 7 C s 11 0.169228 2 C s + 20 0.167155 3 C s 29 0.167822 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921192D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227672 4 C s 47 -0.224428 6 C s + 20 0.166028 3 C s 33 0.162781 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859261D-01 + MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195035 1 C s 11 -0.190122 2 C s + 38 0.182991 5 C s 42 0.163926 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512525D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262307 5 C s 42 0.240651 5 C s + 20 -0.184524 3 C s 11 0.155052 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837172D-01 + MO Center= -2.1D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208910 11 C s 29 0.192632 4 C s + 96 0.172278 11 C s 84 0.168044 10 O px + 85 -0.165307 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474659D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.259193 13 O py 20 -0.173691 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135023D-01 + MO Center= 1.1D-01, -7.2D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218346 7 C px 85 -0.184253 10 O py + 48 -0.168974 6 C px 11 0.152007 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.916245D-01 + MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.195573 13 O py 85 -0.187669 10 O py + 58 -0.185555 7 C py 94 0.174705 11 C py + 48 0.155153 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.324341D-01 + MO Center= 1.3D-01, -1.1D+00, -8.7D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197683 11 C py 22 0.194125 3 C py + 13 -0.185610 2 C py 85 -0.186377 10 O py + 124 -0.161053 17 H s 6 0.152018 1 C s + 48 0.151015 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099877D-01 + MO Center= 2.6D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212483 8 O s 30 0.194736 4 C px + 57 -0.190572 7 C px 111 -0.168769 13 O px + 4 -0.164136 1 C py 12 0.157881 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.984311D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289583 12 C py 41 0.217776 5 C pz + 76 0.209538 9 O py 40 -0.198430 5 C py + 105 0.172001 12 C s 101 0.166933 12 C s + 78 -0.165629 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863883D-01 + MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.205135 4 C px 51 0.163943 6 C s + 85 -0.159194 10 O py 126 0.159925 18 H s + 97 -0.158520 11 C px 31 -0.151651 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734964D-01 + MO Center= 3.1D-01, 5.9D-01, 2.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.269747 9 O s 77 0.234760 9 O pz + 113 -0.216640 13 O pz 51 0.161657 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709981D-01 + MO Center= -8.8D-01, -5.2D-01, 7.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.249139 8 O s 84 0.226612 10 O px + 66 -0.200551 8 O px 87 0.192883 10 O s + 67 -0.184372 8 O py 31 -0.162699 4 C py + 65 0.152886 8 O s 92 -0.150636 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599411D-01 + MO Center= -1.8D-01, 1.1D+00, 4.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.227001 5 C px 102 0.203520 12 C px + 69 0.162626 8 O s 75 0.161333 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.538078D-01 + MO Center= -1.2D+00, 5.6D-02, 1.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.287774 11 C pz 86 0.267663 10 O pz + 68 0.251780 8 O pz 90 0.170094 10 O pz + 99 0.160695 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502603D-01 + MO Center= 5.9D-01, -8.9D-01, -3.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.232628 1 C py 12 0.226685 2 C px + 13 0.192149 2 C py 122 0.192917 16 H s + 3 0.173913 1 C px 49 -0.169354 6 C py + 120 -0.169713 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.180719D-01 + MO Center= 4.4D-01, 2.7D+00, 5.4D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328403 5 C pz 130 0.259059 20 H s + 131 0.211027 20 H s 40 0.208021 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090209D-01 + MO Center= 4.4D-01, 4.8D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.277247 9 O pz 104 -0.199752 12 C pz + 113 0.190130 13 O pz 22 0.179669 3 C py + 81 0.154955 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036639D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280086 10 O px 66 0.274628 8 O px + 53 -0.180263 6 C py 87 0.177700 10 O s + 85 0.175967 10 O py 97 0.169882 11 C px + 70 0.166083 8 O px 93 -0.158576 11 C px + 88 0.152262 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.937455D-01 + MO Center= 7.4D-01, 3.9D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247708 13 O px 39 -0.236432 5 C px + 21 -0.222299 3 C px 30 0.203559 4 C px + 3 0.191396 1 C px 115 0.151356 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.829662D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215996 4 C py 4 0.195047 1 C py + 22 -0.189668 3 C py 23 0.168621 3 C pz + 13 -0.164726 2 C py 14 0.165330 2 C pz + 124 0.159497 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690987D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295304 9 O px 102 0.197931 12 C px + 79 0.187178 9 O px 57 -0.184212 7 C px + 30 -0.169978 4 C px 3 -0.163984 1 C px + 21 0.163813 3 C px 39 -0.155326 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639992D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.276369 13 O pz 117 0.190125 13 O pz + 32 -0.186156 4 C pz 5 -0.185200 1 C pz + 112 -0.169133 13 O py 49 -0.153966 6 C py + 77 0.153841 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252367D-01 + MO Center= -1.8D+00, 1.3D-01, -4.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.440935 10 O pz 68 -0.377952 8 O pz + 90 0.346202 10 O pz 72 -0.266776 8 O pz + 111 0.180836 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.126203D-01 + MO Center= 4.1D-01, 8.4D-01, 1.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.450031 13 O px 75 -0.346719 9 O px + 115 0.333467 13 O px 79 -0.246604 9 O px + 86 -0.187559 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885269D-01 + MO Center= -1.8D+00, -2.4D-01, 3.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.444687 8 O py 71 0.293604 8 O py + 66 -0.282326 8 O px 76 -0.254744 9 O py + 51 0.252026 6 C s 85 0.211131 10 O py + 98 0.204924 11 C py 89 0.202629 10 O py + 52 -0.176592 6 C px 87 -0.176106 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.845058D-01 + MO Center= -6.6D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.494091 9 O py 80 0.320615 9 O py + 67 0.226259 8 O py 42 -0.205843 5 C s + 114 0.191145 13 O s 107 0.157295 12 C py + 71 0.152541 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.736533D-01 + MO Center= 4.0D-01, -1.4D+00, -4.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.318340 6 C pz 32 -0.290377 4 C pz + 14 -0.242888 2 C pz 5 0.234178 1 C pz + 54 0.234141 6 C pz 68 -0.220765 8 O pz + 36 -0.206360 4 C pz 18 -0.169736 2 C pz + 72 -0.162066 8 O pz 9 0.152263 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.610396D-01 + MO Center= 7.5D-01, -9.1D-01, -2.6D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292574 3 C pz 59 -0.287606 7 C pz + 113 0.246074 13 O pz 14 -0.219800 2 C pz + 27 0.211907 3 C pz 117 0.201411 13 O pz + 5 0.194251 1 C pz 63 -0.174063 7 C pz + 18 -0.167303 2 C pz 76 0.153581 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.458853D-02 + MO Center= -4.1D-01, -1.1D+00, -2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332942 11 C pz 36 0.319172 4 C pz + 54 0.283022 6 C pz 32 0.276286 4 C pz + 68 -0.276771 8 O pz 72 -0.266589 8 O pz + 9 -0.251020 1 C pz 99 0.247330 11 C pz + 59 -0.231033 7 C pz 63 -0.226117 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.918507D-02 + MO Center= 8.0D-01, -7.7D-01, 5.2D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.385015 2 C pz 9 0.378177 1 C pz + 27 -0.348833 3 C pz 63 -0.315212 7 C pz + 59 -0.296041 7 C pz 14 0.291411 2 C pz + 5 0.286298 1 C pz 102 0.264813 12 C px + 23 -0.261404 3 C pz 106 0.235017 12 C px + + Vector 50 Occ=0.000000D+00 E=-6.012897D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.497436 12 C px 106 0.416562 12 C px + 79 -0.351786 9 O px 75 -0.347742 9 O px + 129 0.319370 19 H s 133 -0.298989 21 H s + 15 0.216807 2 C s 27 0.214425 3 C pz + 63 0.214009 7 C pz 111 -0.203379 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.932764D-02 + MO Center= -2.6D-01, -1.2D+00, -2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452498 4 C pz 95 -0.448354 11 C pz + 99 -0.431999 11 C pz 27 -0.330055 3 C pz + 54 0.316609 6 C pz 18 -0.309909 2 C pz + 32 0.290635 4 C pz 72 0.276567 8 O pz + 50 0.259709 6 C pz 68 0.254277 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.907793D-02 + MO Center= -2.5D+00, 1.1D+00, -1.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327016 14 H s 87 -0.826294 10 O s + 96 0.506528 11 C s 52 0.438292 6 C px + 88 0.439798 10 O px 60 -0.376128 7 C s + 42 -0.360201 5 C s 129 0.354182 19 H s + 51 -0.277591 6 C s 84 0.274198 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.469889D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967951 18 H s 123 0.826489 16 H s + 33 -0.803759 4 C s 125 0.739406 17 H s + 24 -0.665745 3 C s 42 0.550228 5 C s + 121 0.498606 15 H s 15 -0.482019 2 C s + 114 0.457099 13 O s 6 -0.438977 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109119D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.119348 5 C s 133 -1.139138 21 H s + 131 -0.979019 20 H s 129 -0.811588 19 H s + 105 -0.645502 12 C s 114 0.454090 13 O s + 123 -0.401092 16 H s 125 -0.402596 17 H s + 119 0.353858 14 H s 127 -0.318468 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282535D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.029386 17 H s 133 -0.790921 21 H s + 129 -0.754129 19 H s 24 -0.716424 3 C s + 45 -0.709488 5 C pz 114 -0.581962 13 O s + 131 0.556982 20 H s 26 0.495689 3 C py + 42 0.490125 5 C s 127 0.460792 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407587D-01 + MO Center= 1.0D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.264357 16 H s 24 1.002379 3 C s + 121 -0.954986 15 H s 15 -0.917284 2 C s + 125 -0.843910 17 H s 33 -0.654187 4 C s + 127 0.630334 18 H s 6 0.600121 1 C s + 7 -0.586613 1 C px 129 -0.536359 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.503401D-01 + MO Center= 4.5D-01, -8.0D-01, -3.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.741900 12 C s 131 -0.570005 20 H s + 54 0.521892 6 C pz 127 -0.484370 18 H s + 33 0.481604 4 C s 9 -0.479121 1 C pz + 44 0.445626 5 C py 27 0.428028 3 C pz + 36 -0.396751 4 C pz 18 0.373307 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595194D-01 + MO Center= 6.3D-01, 1.4D+00, 6.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.366480 20 H s 6 -0.772675 1 C s + 133 -0.758727 21 H s 127 -0.749151 18 H s + 121 0.700625 15 H s 44 -0.647074 5 C py + 45 -0.627894 5 C pz 96 0.628123 11 C s + 15 -0.558762 2 C s 33 0.519730 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.671947D-01 + MO Center= 1.7D+00, -9.5D-02, -3.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.404631 18 H s 123 -1.083333 16 H s + 129 0.977378 19 H s 16 0.949031 2 C px + 34 -0.922981 4 C px 33 -0.867452 4 C s + 43 0.802744 5 C px 6 0.785547 1 C s + 125 -0.733915 17 H s 133 -0.715504 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728277D-01 + MO Center= 7.9D-01, 1.9D+00, -5.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.216730 19 H s 133 -1.065814 21 H s + 43 0.969088 5 C px 123 0.885881 16 H s + 127 -0.658495 18 H s 16 -0.652987 2 C px + 125 0.577831 17 H s 105 0.556556 12 C s + 44 0.546368 5 C py 62 0.534476 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.834835D-01 + MO Center= -3.4D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.447432 15 H s 125 -1.124016 17 H s + 15 -1.059254 2 C s 60 1.000738 7 C s + 105 0.974429 12 C s 24 0.909174 3 C s + 8 0.786843 1 C py 26 -0.771882 3 C py + 7 0.699964 1 C px 35 0.671647 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.150498D-01 + MO Center= -1.1D+00, -1.2D-01, -4.4D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.067645 11 C s 6 1.219270 1 C s + 105 0.980492 12 C s 52 0.864920 6 C px + 33 -0.805331 4 C s 121 -0.762048 15 H s + 51 -0.642526 6 C s 89 0.612318 10 O py + 87 -0.562672 10 O s 25 0.509189 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.285016D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.045933 12 C s 42 -1.335446 5 C s + 44 1.044723 5 C py 96 -0.853511 11 C s + 24 -0.847255 3 C s 45 -0.750382 5 C pz + 107 0.729847 12 C py 15 0.575874 2 C s + 60 -0.561053 7 C s 116 -0.522295 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401550D-01 + MO Center= 1.2D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.168417 7 C s 33 -1.051575 4 C s + 51 -1.007736 6 C s 16 0.982710 2 C px + 26 0.957976 3 C py 125 0.840353 17 H s + 62 -0.714547 7 C py 17 -0.685846 2 C py + 98 -0.676285 11 C py 69 -0.622032 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.691709D-01 + MO Center= 4.2D-01, 1.1D+00, 7.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.540229 12 C py 42 -1.424708 5 C s + 44 0.996431 5 C py 6 0.763435 1 C s + 53 0.753796 6 C py 24 0.709459 3 C s + 78 0.707966 9 O s 8 0.672786 1 C py + 45 -0.617199 5 C pz 123 0.607533 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806393D-01 + MO Center= 3.3D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.981592 4 C s 6 -1.465011 1 C s + 25 -1.396214 3 C px 96 1.114010 11 C s + 17 1.007432 2 C py 34 -0.973329 4 C px + 69 -0.871959 8 O s 97 -0.848130 11 C px + 51 0.804626 6 C s 7 -0.628627 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124655D-01 + MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.303690 3 C s 108 1.513280 12 C pz + 78 -1.323916 9 O s 7 -1.276458 1 C px + 53 1.111634 6 C py 8 1.095451 1 C py + 26 1.005795 3 C py 34 0.907601 4 C px + 35 0.906352 4 C py 60 -0.860411 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161898D-01 + MO Center= 7.1D-01, -1.2D+00, -2.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.501342 2 C s 35 -1.532313 4 C py + 6 1.221658 1 C s 97 -1.167727 11 C px + 24 -1.124042 3 C s 16 -1.017374 2 C px + 61 -1.013069 7 C px 52 -0.959199 6 C px + 51 -0.936907 6 C s 8 0.928728 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.373015D-01 + MO Center= 3.9D-01, 3.6D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.180610 7 C s 108 1.937430 12 C pz + 53 -1.512954 6 C py 8 -1.495673 1 C py + 51 1.443879 6 C s 78 -1.317805 9 O s + 6 -1.080316 1 C s 24 -1.008511 3 C s + 116 0.903893 13 O py 17 -0.854656 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593047D-01 + MO Center= -3.3D-01, -7.1D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.926551 6 C s 97 -1.979828 11 C px + 33 -1.681796 4 C s 52 -1.496757 6 C px + 17 -1.460522 2 C py 96 -1.430347 11 C s + 61 1.132375 7 C px 53 0.826195 6 C py + 60 0.687872 7 C s 35 -0.675098 4 C py + + Vector 71 Occ=0.000000D+00 E= 3.931527D-01 + MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.272492 1 C s 60 -2.186026 7 C s + 51 1.994742 6 C s 25 1.984685 3 C px + 98 -1.371769 11 C py 69 -1.302455 8 O s + 35 1.272119 4 C py 52 1.256839 6 C px + 61 1.194441 7 C px 53 1.088797 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.913225D-01 + MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.445612 1 C s 53 2.320402 6 C py + 15 -2.290193 2 C s 24 -2.012525 3 C s + 33 1.992256 4 C s 8 1.731610 1 C py + 16 1.687206 2 C px 34 -1.671498 4 C px + 62 -1.642042 7 C py 26 -1.494721 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993806D-01 + MO Center= 3.3D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.185744 6 C py 6 2.032335 1 C s + 15 -1.880570 2 C s 8 1.690070 1 C py + 24 -1.696789 3 C s 61 1.696958 7 C px + 34 -1.647696 4 C px 33 1.575738 4 C s + 16 1.510988 2 C px 26 -1.334003 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.127651D-01 + MO Center= 2.4D-01, 1.4D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.551583 6 C px 6 -1.401221 1 C s + 33 -1.358400 4 C s 15 1.261272 2 C s + 60 -1.252118 7 C s 7 -1.221811 1 C px + 24 1.223436 3 C s 35 -1.158617 4 C py + 62 1.083990 7 C py 26 0.920472 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01943617 y = -0.01711526 z = 0.07924631 + + moments of inertia (a.u.) + ------------------ + 2478.240547087442 62.321562355288 49.256072615075 + 62.321562355288 1595.694044214370 -46.990656169147 + 49.256072615075 -46.990656169147 3681.093870302737 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.648557 -0.656092 -0.656092 1.960740 + 1 0 1 0 0.242344 -0.403146 -0.403146 1.048636 + 1 0 0 1 -0.753093 -3.237279 -3.237279 5.721464 + + 2 2 0 0 -52.001716 -402.425455 -402.425455 752.849195 + 2 1 1 0 -6.679633 19.377636 19.377636 -45.434905 + 2 1 0 1 -0.158487 14.479957 14.479957 -29.118401 + 2 0 2 0 -44.800239 -661.437223 -661.437223 1278.074207 + 2 0 1 1 -3.005094 -7.184163 -7.184163 11.363233 + 2 0 0 2 -60.314609 -81.875481 -81.875481 103.436354 + + + Parallel integral file used 505 records with 0 large values + + Line search: + step= 1.00 grad=-1.0D-05 hess= 2.2D-06 energy= -648.495610 mode=downhill + new step= 2.42 predicted energy= -648.495614 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33383985 -2.31458647 0.19799547 + 2 C 6.0000 1.98251169 -0.87186225 -0.36287338 + 3 C 6.0000 0.89427153 -2.96957526 0.16227867 + 4 C 6.0000 2.05848541 -2.24469057 -0.12283293 + 5 C 6.0000 0.44070416 3.47643630 -0.28790650 + 6 C 6.0000 -0.43607198 -0.92976917 -0.04622076 + 7 C 6.0000 0.74949205 -0.21855206 -0.32233745 + 8 O 8.0000 -2.82079941 -1.03216772 0.24551794 + 9 O 8.0000 0.51445642 1.85552321 1.54120944 + 10 O 8.0000 -1.90124503 0.98590446 -0.25107248 + 11 C 6.0000 -1.80260689 -0.36726699 0.00337620 + 12 C 6.0000 0.55720050 2.12606415 0.34773436 + 13 O 8.0000 0.76021414 1.15257915 -0.64652235 + 14 H 1.0000 -2.84375406 1.25161293 -0.17182947 + 15 H 1.0000 -1.24957791 -2.85277744 0.41115801 + 16 H 1.0000 2.86742390 -0.28751506 -0.58454868 + 17 H 1.0000 0.94487577 -4.03602699 0.35135012 + 18 H 1.0000 3.02156653 -2.74303949 -0.15381929 + 19 H 1.0000 -0.40587150 3.47721211 -0.98088688 + 20 H 1.0000 0.29588337 4.23281021 0.48323362 + 21 H 1.0000 1.34228925 3.70391582 -0.86591943 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 777.9940505586 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9931394370 1.0546392262 5.7014553983 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1085.9 + Time prior to 1st pass: 1085.9 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.205D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955645537 -1.43D+03 1.51D-04 1.73D-04 1104.5 + d= 0,ls=0.0,diis 2 -648.4956132097 -4.87D-05 3.00D-05 3.47D-06 1111.0 + d= 0,ls=0.0,diis 3 -648.4956131933 1.63D-08 1.77D-05 7.72D-06 1117.6 + d= 0,ls=0.0,diis 4 -648.4956139826 -7.89D-07 4.45D-06 4.24D-07 1124.2 + + + Total DFT energy = -648.495613982572 + One electron energy = -2427.317423687168 + Coulomb energy = 1086.949635320154 + Exchange-Corr. energy = -86.121876174165 + Nuclear repulsion energy = 777.994050558608 + + Numeric. integr. density = 93.999968009915 + + Total iterative time = 38.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019836D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123260D+00 + MO Center= -1.5D+00, 4.6D-01, -2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324265 10 O s 83 0.302294 10 O s + 92 0.212152 11 C s 65 0.201882 8 O s + 114 0.190033 13 O s 69 0.185891 8 O s + 110 0.157054 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114034D+00 + MO Center= 3.4D-03, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324952 13 O s 110 0.289137 13 O s + 74 0.216979 9 O s 78 0.210991 9 O s + 101 0.206682 12 C s 87 -0.169401 10 O s + 83 -0.156572 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039983D+00 + MO Center= 5.9D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352997 13 O s 74 -0.350122 9 O s + 78 -0.346174 9 O s 110 0.279751 13 O s + 104 -0.218338 12 C pz 73 0.158512 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030140D+00 + MO Center= -2.3D+00, -2.1D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376784 8 O s 65 0.350808 8 O s + 87 -0.352159 10 O s 83 -0.297376 10 O s + 94 -0.184703 11 C py 64 -0.160716 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822575D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201747 6 C s 2 0.179819 1 C s + 56 0.172205 7 C s 11 0.169177 2 C s + 20 0.167053 3 C s 29 0.167779 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921533D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.228030 4 C s 47 -0.224879 6 C s + 20 0.165523 3 C s 33 0.162932 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859840D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194991 1 C s 11 -0.189671 2 C s + 38 0.183340 5 C s 42 0.164168 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512228D-01 + MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.262253 5 C s 42 0.240578 5 C s + 20 -0.184580 3 C s 11 0.154885 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836683D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208711 11 C s 29 0.192667 4 C s + 96 0.172177 11 C s 84 0.167575 10 O px + 85 -0.164508 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.474837D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258719 13 O py 20 -0.173900 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134677D-01 + MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.217960 7 C px 85 -0.183010 10 O py + 48 -0.170171 6 C px 11 0.151886 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.916236D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.195057 13 O py 85 -0.188631 10 O py + 58 -0.184992 7 C py 94 0.175093 11 C py + 48 0.153896 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.323910D-01 + MO Center= 1.3D-01, -1.0D+00, -9.1D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197605 11 C py 22 0.194164 3 C py + 13 -0.185472 2 C py 85 -0.186240 10 O py + 124 -0.161059 17 H s 6 0.151633 1 C s + 48 0.151019 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.100279D-01 + MO Center= 2.7D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212093 8 O s 30 0.194730 4 C px + 57 -0.190617 7 C px 111 -0.169051 13 O px + 4 -0.164315 1 C py 12 0.157809 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985020D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.289469 12 C py 41 0.217593 5 C pz + 76 0.209974 9 O py 40 -0.198618 5 C py + 105 0.171965 12 C s 101 0.166902 12 C s + 78 -0.165593 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863913D-01 + MO Center= 4.6D-01, -2.9D-01, -5.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204434 4 C px 51 0.162993 6 C s + 85 -0.159064 10 O py 126 0.159766 18 H s + 97 -0.158404 11 C px 31 -0.151865 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.735389D-01 + MO Center= 3.4D-01, 6.3D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.273925 9 O s 77 0.238681 9 O pz + 113 -0.218673 13 O pz 51 0.161725 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.710077D-01 + MO Center= -9.0D-01, -5.6D-01, 6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251113 8 O s 84 0.231155 10 O px + 66 -0.200625 8 O px 87 0.196035 10 O s + 67 -0.186122 8 O py 31 -0.163274 4 C py + 65 0.153855 8 O s 92 -0.151521 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599195D-01 + MO Center= -1.8D-01, 1.1D+00, 4.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.225564 5 C px 102 0.203708 12 C px + 69 0.163123 8 O s 75 0.161906 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.537329D-01 + MO Center= -1.2D+00, 3.5D-02, 1.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.286216 11 C pz 86 0.266062 10 O pz + 68 0.251017 8 O pz 90 0.169102 10 O pz + 99 0.160031 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.503049D-01 + MO Center= 5.8D-01, -8.7D-01, -3.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231555 1 C py 12 0.224840 2 C px + 13 0.191559 2 C py 122 0.191881 16 H s + 3 0.172616 1 C px 49 -0.169650 6 C py + 120 -0.168911 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.181774D-01 + MO Center= 4.4D-01, 2.7D+00, 1.0D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.329281 5 C pz 130 0.259044 20 H s + 131 0.210935 20 H s 40 0.206952 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.090284D-01 + MO Center= 4.4D-01, 4.3D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276622 9 O pz 104 -0.199523 12 C pz + 113 0.190893 13 O pz 22 0.180302 3 C py + 81 0.154567 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036005D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.280348 10 O px 66 0.275348 8 O px + 53 -0.180468 6 C py 87 0.178208 10 O s + 85 0.176769 10 O py 97 0.170937 11 C px + 70 0.166551 8 O px 93 -0.157936 11 C px + 88 0.152308 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.937501D-01 + MO Center= 7.4D-01, 4.2D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247983 13 O px 39 -0.238630 5 C px + 21 -0.221086 3 C px 30 0.201927 4 C px + 3 0.189994 1 C px 115 0.151549 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.831326D-01 + MO Center= 6.4D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216463 4 C py 4 0.194774 1 C py + 22 -0.189639 3 C py 23 0.168893 3 C pz + 13 -0.164912 2 C py 14 0.165325 2 C pz + 124 0.159681 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691539D-01 + MO Center= 2.6D-01, 2.9D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295056 9 O px 102 0.197267 12 C px + 79 0.187092 9 O px 57 -0.184688 7 C px + 30 -0.170686 4 C px 3 -0.164276 1 C px + 21 0.164513 3 C px 39 -0.155810 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.640290D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275614 13 O pz 117 0.189546 13 O pz + 32 -0.186841 4 C pz 5 -0.185806 1 C pz + 112 -0.169481 13 O py 49 -0.154048 6 C py + 77 0.153599 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251790D-01 + MO Center= -1.8D+00, 1.3D-01, -5.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.440308 10 O pz 68 -0.377219 8 O pz + 90 0.345667 10 O pz 72 -0.266284 8 O pz + 111 0.181768 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.127890D-01 + MO Center= 4.1D-01, 8.3D-01, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.449147 13 O px 75 -0.346088 9 O px + 115 0.332761 13 O px 79 -0.246126 9 O px + 86 -0.188373 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885114D-01 + MO Center= -1.8D+00, -2.2D-01, 3.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.441408 8 O py 71 0.291411 8 O py + 66 -0.279824 8 O px 76 -0.261739 9 O py + 51 0.250730 6 C s 85 0.209468 10 O py + 98 0.203520 11 C py 89 0.201050 10 O py + 52 -0.175126 6 C px 87 -0.174599 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.845531D-01 + MO Center= -1.0D-01, 1.0D+00, 7.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.490424 9 O py 80 0.318276 9 O py + 67 0.232703 8 O py 42 -0.204766 5 C s + 114 0.189172 13 O s 71 0.156858 8 O py + 107 0.155679 12 C py 66 -0.151803 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.737111D-01 + MO Center= 4.0D-01, -1.4D+00, -3.9D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317889 6 C pz 32 -0.290037 4 C pz + 14 -0.242686 2 C pz 5 0.233892 1 C pz + 54 0.233589 6 C pz 68 -0.220747 8 O pz + 36 -0.206066 4 C pz 18 -0.169609 2 C pz + 72 -0.162032 8 O pz 9 0.151945 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.610194D-01 + MO Center= 7.5D-01, -9.1D-01, -2.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292727 3 C pz 59 -0.287939 7 C pz + 113 0.245529 13 O pz 14 -0.219415 2 C pz + 27 0.212029 3 C pz 117 0.200835 13 O pz + 5 0.194126 1 C pz 63 -0.174142 7 C pz + 18 -0.167210 2 C pz 76 0.151134 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.461562D-02 + MO Center= -4.1D-01, -1.1D+00, -2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332817 11 C pz 36 0.318533 4 C pz + 54 0.282474 6 C pz 32 0.275773 4 C pz + 68 -0.276665 8 O pz 72 -0.266428 8 O pz + 9 -0.250748 1 C pz 99 0.247305 11 C pz + 59 -0.231483 7 C pz 63 -0.226389 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.927564D-02 + MO Center= 8.0D-01, -7.7D-01, 5.3D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.384756 2 C pz 9 0.378159 1 C pz + 27 -0.348523 3 C pz 63 -0.314431 7 C pz + 59 -0.295542 7 C pz 14 0.291264 2 C pz + 5 0.286283 1 C pz 102 0.264819 12 C px + 23 -0.261197 3 C pz 106 0.235098 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.967602D-03 + MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.497122 12 C px 106 0.416479 12 C px + 79 -0.351711 9 O px 75 -0.347636 9 O px + 129 0.320247 19 H s 133 -0.298237 21 H s + 15 0.216470 2 C s 27 0.214656 3 C pz + 63 0.214712 7 C pz 111 -0.203413 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.930610D-02 + MO Center= -2.6D-01, -1.2D+00, -2.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.452087 4 C pz 95 -0.447617 11 C pz + 99 -0.431499 11 C pz 27 -0.329139 3 C pz + 54 0.317322 6 C pz 18 -0.310534 2 C pz + 32 0.290435 4 C pz 72 0.276144 8 O pz + 50 0.259831 6 C pz 68 0.253935 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.898085D-02 + MO Center= -2.5D+00, 1.1D+00, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326473 14 H s 87 -0.826027 10 O s + 96 0.506740 11 C s 52 0.438663 6 C px + 88 0.439798 10 O px 60 -0.375511 7 C s + 42 -0.360545 5 C s 129 0.354907 19 H s + 51 -0.278120 6 C s 84 0.274354 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.471267D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.968783 18 H s 123 0.827012 16 H s + 33 -0.804422 4 C s 125 0.740394 17 H s + 24 -0.666203 3 C s 42 0.548045 5 C s + 121 0.499040 15 H s 15 -0.482074 2 C s + 114 0.456024 13 O s 6 -0.439799 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109577D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.118720 5 C s 133 -1.140403 21 H s + 131 -0.977861 20 H s 129 -0.810762 19 H s + 105 -0.646486 12 C s 114 0.454531 13 O s + 123 -0.400218 16 H s 125 -0.401483 17 H s + 119 0.353635 14 H s 127 -0.318157 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282882D-01 + MO Center= 7.5D-01, 2.2D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.027183 17 H s 133 -0.789724 21 H s + 129 -0.753926 19 H s 24 -0.713653 3 C s + 45 -0.708468 5 C pz 114 -0.583585 13 O s + 131 0.553235 20 H s 26 0.495509 3 C py + 42 0.489942 5 C s 127 0.461303 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407037D-01 + MO Center= 1.0D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.264904 16 H s 24 1.004196 3 C s + 121 -0.956199 15 H s 15 -0.916439 2 C s + 125 -0.845847 17 H s 33 -0.652686 4 C s + 127 0.629884 18 H s 6 0.599733 1 C s + 7 -0.587946 1 C px 129 -0.531385 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.504468D-01 + MO Center= 4.5D-01, -7.5D-01, -2.6D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.743946 12 C s 131 -0.600661 20 H s + 54 0.519866 6 C pz 33 0.482085 4 C s + 127 -0.481432 18 H s 9 -0.477101 1 C pz + 44 0.456551 5 C py 27 0.425564 3 C pz + 36 -0.395279 4 C pz 18 0.371462 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595592D-01 + MO Center= 6.4D-01, 1.3D+00, 6.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.355646 20 H s 6 -0.778322 1 C s + 133 -0.765700 21 H s 127 -0.755927 18 H s + 121 0.702847 15 H s 44 -0.633746 5 C py + 96 0.631023 11 C s 45 -0.627125 5 C pz + 15 -0.570873 2 C s 33 0.527153 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672290D-01 + MO Center= 1.7D+00, -5.6D-02, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.397595 18 H s 123 -1.072107 16 H s + 129 0.991332 19 H s 16 0.941380 2 C px + 34 -0.917496 4 C px 33 -0.860557 4 C s + 43 0.812599 5 C px 6 0.779765 1 C s + 125 -0.732211 17 H s 133 -0.725913 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728547D-01 + MO Center= 8.0D-01, 1.8D+00, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.204352 19 H s 133 -1.048899 21 H s + 43 0.955591 5 C px 123 0.892201 16 H s + 127 -0.672444 18 H s 16 -0.665896 2 C px + 125 0.600028 17 H s 105 0.554819 12 C s + 44 0.546882 5 C py 62 0.545915 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.835293D-01 + MO Center= -2.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.439798 15 H s 125 -1.113182 17 H s + 15 -1.060090 2 C s 60 0.997704 7 C s + 105 0.982711 12 C s 24 0.907999 3 C s + 8 0.784100 1 C py 26 -0.763319 3 C py + 7 0.694319 1 C px 35 0.669800 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.148327D-01 + MO Center= -1.1D+00, -1.2D-01, -6.5D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.062605 11 C s 6 1.222004 1 C s + 105 0.976321 12 C s 52 0.867381 6 C px + 33 -0.801922 4 C s 121 -0.762002 15 H s + 51 -0.638804 6 C s 89 0.612219 10 O py + 87 -0.563254 10 O s 25 0.508756 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.283311D-01 + MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.049485 12 C s 42 -1.333784 5 C s + 44 1.044107 5 C py 24 -0.847089 3 C s + 96 -0.848506 11 C s 45 -0.747935 5 C pz + 107 0.726407 12 C py 15 0.573897 2 C s + 60 -0.562511 7 C s 116 -0.523756 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.401973D-01 + MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.162630 7 C s 33 -1.058520 4 C s + 51 -1.010183 6 C s 16 0.982323 2 C px + 26 0.958537 3 C py 125 0.840363 17 H s + 62 -0.714631 7 C py 17 -0.689610 2 C py + 98 -0.673696 11 C py 69 -0.623920 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690637D-01 + MO Center= 4.2D-01, 1.1D+00, 7.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.544480 12 C py 42 -1.429499 5 C s + 44 1.000767 5 C py 6 0.759954 1 C s + 53 0.751360 6 C py 78 0.710801 9 O s + 24 0.700215 3 C s 8 0.671598 1 C py + 45 -0.617338 5 C pz 123 0.606680 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806472D-01 + MO Center= 2.9D-02, -1.1D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.982654 4 C s 6 -1.464773 1 C s + 25 -1.397015 3 C px 96 1.114376 11 C s + 17 1.004990 2 C py 34 -0.977386 4 C px + 69 -0.875297 8 O s 97 -0.852008 11 C px + 51 0.804176 6 C s 7 -0.623420 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124288D-01 + MO Center= 5.8D-01, -3.5D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.289187 3 C s 108 1.521517 12 C pz + 78 -1.330501 9 O s 7 -1.268371 1 C px + 53 1.122196 6 C py 8 1.109716 1 C py + 26 0.997507 3 C py 34 0.905065 4 C px + 35 0.884174 4 C py 60 -0.874344 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.160711D-01 + MO Center= 7.3D-01, -1.2D+00, -3.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.511009 2 C s 35 -1.544232 4 C py + 6 1.226592 1 C s 24 -1.160295 3 C s + 97 -1.153389 11 C px 16 -1.011881 2 C px + 61 -1.012284 7 C px 52 -0.954880 6 C px + 51 -0.933668 6 C s 8 0.907985 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.372770D-01 + MO Center= 3.9D-01, 3.5D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.186408 7 C s 108 1.935839 12 C pz + 53 -1.510198 6 C py 8 -1.498716 1 C py + 51 1.459628 6 C s 78 -1.316375 9 O s + 6 -1.087164 1 C s 24 -1.002622 3 C s + 116 0.901968 13 O py 17 -0.859800 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594405D-01 + MO Center= -3.4D-01, -7.0D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.925228 6 C s 97 -1.987875 11 C px + 33 -1.681962 4 C s 52 -1.494863 6 C px + 17 -1.456896 2 C py 96 -1.430165 11 C s + 61 1.133382 7 C px 53 0.841421 6 C py + 35 -0.674241 4 C py 60 0.667182 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.931784D-01 + MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.272021 1 C s 60 -2.188296 7 C s + 25 1.981733 3 C px 51 1.987445 6 C s + 98 -1.368230 11 C py 69 -1.298896 8 O s + 35 1.276055 4 C py 52 1.261826 6 C px + 61 1.189809 7 C px 53 1.085781 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.912662D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.456261 1 C s 53 2.338608 6 C py + 15 -2.295156 2 C s 24 -2.018105 3 C s + 33 1.996504 4 C s 8 1.746802 1 C py + 16 1.694125 2 C px 34 -1.680239 4 C px + 62 -1.642254 7 C py 26 -1.498691 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993066D-01 + MO Center= 3.3D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.174483 6 C py 6 2.007402 1 C s + 15 -1.851077 2 C s 61 1.697950 7 C px + 8 1.684287 1 C py 24 -1.671638 3 C s + 34 -1.634753 4 C px 33 1.550615 4 C s + 16 1.496353 2 C px 26 -1.316111 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125036D-01 + MO Center= 2.5D-01, 1.6D-01, 1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.537518 6 C px 6 -1.409170 1 C s + 33 -1.362248 4 C s 15 1.272841 2 C s + 60 -1.242609 7 C s 24 1.226996 3 C s + 7 -1.211074 1 C px 35 -1.144119 4 C py + 62 1.086737 7 C py 26 0.923760 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01904767 y = -0.01704130 z = 0.07902525 + + moments of inertia (a.u.) + ------------------ + 2476.919819221108 63.050160168890 48.804259170791 + 63.050160168890 1596.272815572930 -46.660425161390 + 48.804259170791 -46.660425161390 3678.548452042389 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.649180 -0.671980 -0.671980 1.993139 + 1 0 1 0 0.241304 -0.406668 -0.406668 1.054639 + 1 0 0 1 -0.755591 -3.228523 -3.228523 5.701455 + + 2 2 0 0 -52.009543 -402.341810 -402.341810 752.674077 + 2 1 1 0 -6.670680 19.581389 19.581389 -45.833459 + 2 1 0 1 -0.134933 14.375810 14.375810 -28.886553 + 2 0 2 0 -44.798978 -660.838540 -660.838540 1276.878102 + 2 0 1 1 -2.998379 -7.097740 -7.097740 11.197101 + 2 0 0 2 -60.313533 -82.113761 -82.113761 103.913988 + + + Parallel integral file used 505 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.630866 -4.373934 0.374157 0.000017 -0.000224 0.000288 + 2 C 3.746404 -1.647581 -0.685731 0.000041 -0.000489 -0.000083 + 3 C 1.689928 -5.611684 0.306662 0.000051 0.000199 0.000030 + 4 C 3.889973 -4.241850 -0.232121 -0.000072 0.000174 -0.000046 + 5 C 0.832810 6.569512 -0.544064 -0.000147 -0.000062 0.000132 + 6 C -0.824057 -1.757009 -0.087345 -0.000238 -0.000394 -0.000001 + 7 C 1.416335 -0.413004 -0.609129 -0.000223 0.000648 -0.000050 + 8 O -5.330538 -1.950514 0.463962 -0.000285 0.000038 -0.000061 + 9 O 0.972182 3.506430 2.912464 0.000397 0.000234 -0.000550 + 10 O -3.592832 1.863089 -0.474458 0.000145 -0.000034 -0.000097 + 11 C -3.406433 -0.694034 0.006380 0.000636 -0.000158 -0.000168 + 12 C 1.052956 4.017679 0.657123 -0.000136 -0.000454 0.000369 + 13 O 1.436596 2.178059 -1.221750 0.000054 -0.000003 0.000252 + 14 H -5.373916 2.365205 -0.324711 -0.000423 0.000225 0.000157 + 15 H -2.361360 -5.390968 0.776976 -0.000017 0.000147 -0.000047 + 16 H 5.418645 -0.543325 -1.104637 0.000068 0.000085 0.000029 + 17 H 1.785556 -7.626985 0.663955 -0.000025 -0.000072 -0.000093 + 18 H 5.709933 -5.183593 -0.290676 0.000062 0.000089 0.000064 + 19 H -0.766986 6.570978 -1.853607 -0.000034 0.000009 -0.000108 + 20 H 0.559138 7.998851 0.913179 -0.000057 -0.000068 -0.000119 + 21 H 2.536559 6.999386 -1.636350 0.000186 0.000109 0.000105 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.53 | + ---------------------------------------- + | WALL | 0.07 | 17.53 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -648.49561398 -1.3D-05 0.00060 0.00012 0.00994 0.03920 1171.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39232 0.00001 + 2 Stretch 1 6 1.40990 -0.00003 + 3 Stretch 1 15 1.08336 -0.00007 + 4 Stretch 2 4 1.39573 -0.00025 + 5 Stretch 2 7 1.39599 0.00011 + 6 Stretch 2 16 1.08336 0.00010 + 7 Stretch 3 4 1.40076 0.00006 + 8 Stretch 3 17 1.08426 0.00005 + 9 Stretch 4 18 1.08482 0.00001 + 10 Stretch 5 12 1.49704 -0.00001 + 11 Stretch 5 19 1.09403 0.00010 + 12 Stretch 5 20 1.08983 -0.00012 + 13 Stretch 5 21 1.09485 0.00012 + 14 Stretch 6 7 1.40983 0.00020 + 15 Stretch 6 11 1.47861 -0.00005 + 16 Stretch 7 13 1.40898 -0.00024 + 17 Stretch 8 11 1.23994 0.00020 + 18 Stretch 9 12 1.22450 -0.00060 + 19 Stretch 10 11 1.38042 0.00019 + 20 Stretch 10 14 0.98245 0.00048 + 21 Stretch 12 13 1.40621 -0.00031 + 22 Bend 1 3 4 119.66213 0.00006 + 23 Bend 1 3 17 119.96011 -0.00004 + 24 Bend 1 6 7 117.93330 -0.00003 + 25 Bend 1 6 11 115.77658 0.00007 + 26 Bend 2 4 3 119.91848 0.00007 + 27 Bend 2 4 18 119.68686 -0.00008 + 28 Bend 2 7 6 120.82069 -0.00010 + 29 Bend 2 7 13 116.23267 -0.00003 + 30 Bend 3 1 6 121.43816 -0.00005 + 31 Bend 3 1 15 121.12689 0.00010 + 32 Bend 3 4 18 120.39403 0.00002 + 33 Bend 4 2 7 120.22499 0.00005 + 34 Bend 4 2 16 121.41705 -0.00001 + 35 Bend 4 3 17 120.37742 -0.00002 + 36 Bend 5 12 9 127.61984 -0.00004 + 37 Bend 5 12 13 109.60148 0.00000 + 38 Bend 6 1 15 117.43448 -0.00005 + 39 Bend 6 7 13 122.84585 0.00013 + 40 Bend 6 11 8 124.15783 0.00006 + 41 Bend 6 11 10 115.64378 0.00012 + 42 Bend 7 2 16 118.35794 -0.00004 + 43 Bend 7 6 11 126.28775 -0.00005 + 44 Bend 7 13 12 120.65722 -0.00002 + 45 Bend 8 11 10 120.19699 -0.00018 + 46 Bend 9 12 13 122.76670 0.00003 + 47 Bend 11 10 14 108.59042 0.00007 + 48 Bend 12 5 19 109.25692 0.00003 + 49 Bend 12 5 20 109.62963 0.00001 + 50 Bend 12 5 21 110.33431 -0.00001 + 51 Bend 19 5 20 110.17403 -0.00002 + 52 Bend 19 5 21 107.61762 0.00002 + 53 Bend 20 5 21 109.80277 -0.00003 + 54 Torsion 1 3 4 2 0.29956 -0.00001 + 55 Torsion 1 3 4 18 -179.99268 -0.00002 + 56 Torsion 1 6 7 2 0.53855 0.00003 + 57 Torsion 1 6 7 13 176.74913 0.00002 + 58 Torsion 1 6 11 8 0.27464 -0.00002 + 59 Torsion 1 6 11 10 -179.29471 -0.00005 + 60 Torsion 2 4 3 17 -179.91067 -0.00003 + 61 Torsion 2 7 6 11 -178.87581 0.00003 + 62 Torsion 2 7 13 12 -108.64059 0.00014 + 63 Torsion 3 1 6 7 -0.35935 -0.00002 + 64 Torsion 3 1 6 11 179.11643 -0.00002 + 65 Torsion 3 4 2 7 -0.12121 0.00002 + 66 Torsion 3 4 2 16 179.93268 -0.00002 + 67 Torsion 4 2 7 6 -0.30652 -0.00003 + 68 Torsion 4 2 7 13 -176.75768 -0.00003 + 69 Torsion 4 3 1 6 -0.05433 0.00001 + 70 Torsion 4 3 1 15 179.69107 -0.00002 + 71 Torsion 5 12 13 7 -172.71802 0.00014 + 72 Torsion 6 1 3 17 -179.84499 0.00003 + 73 Torsion 6 7 2 16 179.64123 0.00001 + 74 Torsion 6 7 13 12 74.98710 0.00015 + 75 Torsion 6 11 10 14 -178.74018 0.00008 + 76 Torsion 7 2 4 18 -179.83104 0.00003 + 77 Torsion 7 6 1 15 179.88620 0.00000 + 78 Torsion 7 6 11 8 179.70005 -0.00002 + 79 Torsion 7 6 11 10 0.13071 -0.00005 + 80 Torsion 7 13 12 9 8.45349 0.00017 + 81 Torsion 8 11 10 14 1.67214 0.00005 + 82 Torsion 9 12 5 19 -121.36437 -0.00006 + 83 Torsion 9 12 5 20 -0.53689 -0.00006 + 84 Torsion 9 12 5 21 120.51204 -0.00010 + 85 Torsion 11 6 1 15 -0.63802 0.00000 + 86 Torsion 11 6 7 13 -2.66523 0.00002 + 87 Torsion 13 7 2 16 3.19006 0.00001 + 88 Torsion 13 12 5 19 59.87934 -0.00003 + 89 Torsion 13 12 5 20 -179.29318 -0.00003 + 90 Torsion 13 12 5 21 -58.24425 -0.00007 + 91 Torsion 15 1 3 17 -0.09959 0.00000 + 92 Torsion 16 2 4 18 0.22285 -0.00001 + 93 Torsion 17 3 4 18 -0.20291 -0.00004 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1156.2 + Time prior to 1st pass: 1156.2 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.206D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955691865 -1.43D+03 1.44D-04 1.85D-04 1174.8 + d= 0,ls=0.0,diis 2 -648.4956203896 -5.12D-05 2.45D-05 3.37D-06 1181.3 + d= 0,ls=0.0,diis 3 -648.4956207205 -3.31D-07 1.21D-05 3.85D-06 1187.8 + d= 0,ls=0.0,diis 4 -648.4956210634 -3.43D-07 4.63D-06 4.92D-07 1194.4 + + + Total DFT energy = -648.495621063395 + One electron energy = -2427.522891231924 + Coulomb energy = 1087.053454802080 + Exchange-Corr. energy = -86.121857048576 + Nuclear repulsion energy = 778.095672415025 + + Numeric. integr. density = 93.999967653062 + + Total iterative time = 38.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019844D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123309D+00 + MO Center= -1.6D+00, 4.5D-01, -3.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326807 10 O s 83 0.304625 10 O s + 92 0.213756 11 C s 65 0.203478 8 O s + 69 0.187137 8 O s 114 0.185368 13 O s + 110 0.152861 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113847D+00 + MO Center= 3.5D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327931 13 O s 110 0.291515 13 O s + 74 0.218276 9 O s 78 0.212422 9 O s + 101 0.208031 12 C s 87 -0.164625 10 O s + 83 -0.152229 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039789D+00 + MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352705 13 O s 74 -0.350229 9 O s + 78 -0.346414 9 O s 110 0.279542 13 O s + 104 -0.218123 12 C pz 73 0.158564 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030307D+00 + MO Center= -2.3D+00, -2.1D-01, 3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376800 8 O s 65 0.350823 8 O s + 87 -0.351943 10 O s 83 -0.297218 10 O s + 94 -0.184611 11 C py 64 -0.160725 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.822266D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201848 6 C s 2 0.179818 1 C s + 56 0.172237 7 C s 11 0.169146 2 C s + 20 0.166974 3 C s 29 0.167691 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.921153D-01 + MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227952 4 C s 47 -0.224672 6 C s + 20 0.165555 3 C s 33 0.162857 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859643D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194879 1 C s 11 -0.189659 2 C s + 38 0.183541 5 C s 42 0.164396 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512276D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261991 5 C s 42 0.240403 5 C s + 20 -0.184807 3 C s 11 0.154965 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836472D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208719 11 C s 29 0.192685 4 C s + 96 0.172150 11 C s 84 0.167839 10 O px + 85 -0.164635 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473612D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258483 13 O py 20 -0.174024 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.134952D-01 + MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218037 7 C px 85 -0.182523 10 O py + 48 -0.170440 6 C px 11 0.151971 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915712D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.195035 13 O py 85 -0.188755 10 O py + 58 -0.184904 7 C py 94 0.175264 11 C py + 48 0.153772 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.323223D-01 + MO Center= 1.4D-01, -1.0D+00, -8.6D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197384 11 C py 22 0.194375 3 C py + 13 -0.185354 2 C py 85 -0.186009 10 O py + 124 -0.161164 17 H s 6 0.151453 1 C s + 48 0.150747 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.100195D-01 + MO Center= 2.6D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212755 8 O s 30 0.194585 4 C px + 57 -0.190657 7 C px 111 -0.168970 13 O px + 4 -0.164261 1 C py 12 0.157864 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985066D-01 + MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288958 12 C py 41 0.218157 5 C pz + 76 0.209780 9 O py 40 -0.198245 5 C py + 105 0.172040 12 C s 101 0.167101 12 C s + 78 -0.166185 9 O s + + Vector 29 Occ=2.000000D+00 E=-4.863798D-01 + MO Center= 4.5D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204544 4 C px 51 0.163455 6 C s + 85 -0.159204 10 O py 97 -0.158913 11 C px + 126 0.159380 18 H s 31 -0.150872 4 C py + + Vector 30 Occ=2.000000D+00 E=-4.734710D-01 + MO Center= 3.2D-01, 6.1D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.272693 9 O s 77 0.237676 9 O pz + 113 -0.218482 13 O pz 51 0.161997 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.710257D-01 + MO Center= -8.9D-01, -5.5D-01, 6.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.249644 8 O s 84 0.229257 10 O px + 66 -0.200383 8 O px 87 0.194667 10 O s + 67 -0.184683 8 O py 31 -0.164176 4 C py + 65 0.153229 8 O s 92 -0.151092 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598847D-01 + MO Center= -2.0D-01, 1.0D+00, 4.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.223885 5 C px 102 0.202387 12 C px + 69 0.162361 8 O s 75 0.162018 9 O px + + Vector 33 Occ=2.000000D+00 E=-4.537122D-01 + MO Center= -1.2D+00, 3.8D-02, 1.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.283412 11 C pz 86 0.263440 10 O pz + 68 0.249690 8 O pz 90 0.167442 10 O pz + 99 0.158629 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502715D-01 + MO Center= 5.8D-01, -8.6D-01, -3.0D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231182 1 C py 12 0.223851 2 C px + 13 0.191450 2 C py 122 0.191367 16 H s + 3 0.171678 1 C px 49 -0.169936 6 C py + 120 -0.168328 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.183249D-01 + MO Center= 4.4D-01, 2.7D+00, 1.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328834 5 C pz 130 0.259042 20 H s + 131 0.210847 20 H s 40 0.206828 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089995D-01 + MO Center= 4.3D-01, 3.8D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.276142 9 O pz 104 -0.199045 12 C pz + 113 0.190715 13 O pz 22 0.180343 3 C py + 81 0.154356 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.036897D-01 + MO Center= -1.1D+00, 4.3D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279821 10 O px 66 0.275112 8 O px + 53 -0.180252 6 C py 87 0.177813 10 O s + 85 0.176568 10 O py 97 0.170378 11 C px + 70 0.166358 8 O px 93 -0.158185 11 C px + 88 0.152020 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.935875D-01 + MO Center= 7.4D-01, 4.1D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247887 13 O px 39 -0.237522 5 C px + 21 -0.221566 3 C px 30 0.202418 4 C px + 3 0.190278 1 C px 115 0.151524 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.831832D-01 + MO Center= 6.3D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216603 4 C py 4 0.194850 1 C py + 22 -0.189828 3 C py 23 0.168883 3 C pz + 13 -0.165164 2 C py 14 0.165131 2 C pz + 124 0.159857 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690187D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295253 9 O px 102 0.197576 12 C px + 79 0.187172 9 O px 57 -0.184283 7 C px + 30 -0.170287 4 C px 3 -0.163974 1 C px + 21 0.163740 3 C px 39 -0.156237 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639738D-01 + MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275385 13 O pz 117 0.189417 13 O pz + 5 -0.185874 1 C pz 32 -0.186790 4 C pz + 112 -0.169583 13 O py 49 -0.154503 6 C py + 77 0.153476 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252813D-01 + MO Center= -1.8D+00, 1.4D-01, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.439010 10 O pz 68 -0.376593 8 O pz + 90 0.344683 10 O pz 72 -0.265815 8 O pz + 111 0.184374 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.128192D-01 + MO Center= 4.0D-01, 8.3D-01, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.447120 13 O px 75 -0.345765 9 O px + 115 0.331230 13 O px 79 -0.245751 9 O px + 86 -0.190766 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885560D-01 + MO Center= -1.8D+00, -2.3D-01, 3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.442619 8 O py 71 0.292204 8 O py + 66 -0.281296 8 O px 76 -0.258243 9 O py + 51 0.251873 6 C s 85 0.210087 10 O py + 98 0.203979 11 C py 89 0.201644 10 O py + 52 -0.175333 6 C px 87 -0.175344 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.845034D-01 + MO Center= -8.9D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.491874 9 O py 80 0.319271 9 O py + 67 0.229592 8 O py 42 -0.205100 5 C s + 114 0.189357 13 O s 107 0.156107 12 C py + 71 0.154847 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.736612D-01 + MO Center= 4.0D-01, -1.4D+00, -3.7D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317908 6 C pz 32 -0.290066 4 C pz + 14 -0.241982 2 C pz 5 0.233118 1 C pz + 54 0.233432 6 C pz 68 -0.220555 8 O pz + 36 -0.206087 4 C pz 18 -0.169093 2 C pz + 72 -0.161874 8 O pz 9 0.151360 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.609509D-01 + MO Center= 7.5D-01, -9.1D-01, -2.8D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292653 3 C pz 59 -0.287808 7 C pz + 113 0.245439 13 O pz 14 -0.219619 2 C pz + 27 0.212002 3 C pz 117 0.200735 13 O pz + 5 0.194389 1 C pz 63 -0.174047 7 C pz + 18 -0.167386 2 C pz 76 0.150128 9 O py + + Vector 48 Occ=0.000000D+00 E=-6.455283D-02 + MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332711 11 C pz 36 0.318343 4 C pz + 54 0.282350 6 C pz 32 0.275591 4 C pz + 68 -0.276567 8 O pz 72 -0.266335 8 O pz + 9 -0.250531 1 C pz 99 0.247284 11 C pz + 59 -0.231534 7 C pz 63 -0.226527 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.934255D-02 + MO Center= 7.9D-01, -7.5D-01, 5.6D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.383866 2 C pz 9 0.376973 1 C pz + 27 -0.346614 3 C pz 63 -0.312449 7 C pz + 59 -0.293887 7 C pz 14 0.290539 2 C pz + 5 0.285445 1 C pz 102 0.268492 12 C px + 23 -0.259825 3 C pz 106 0.238164 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.905466D-03 + MO Center= 5.7D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.494716 12 C px 106 0.414518 12 C px + 79 -0.349951 9 O px 75 -0.345927 9 O px + 129 0.320420 19 H s 133 -0.296402 21 H s + 27 0.217311 3 C pz 63 0.217327 7 C pz + 15 0.216186 2 C s 111 -0.202897 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.932769D-02 + MO Center= -2.6D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451875 4 C pz 95 -0.447278 11 C pz + 99 -0.431285 11 C pz 27 -0.328966 3 C pz + 54 0.317605 6 C pz 18 -0.310591 2 C pz + 32 0.290345 4 C pz 72 0.276020 8 O pz + 50 0.259720 6 C pz 68 0.253822 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.915826D-02 + MO Center= -2.5D+00, 1.1D+00, -1.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326931 14 H s 87 -0.826313 10 O s + 96 0.507445 11 C s 52 0.439157 6 C px + 88 0.440044 10 O px 60 -0.375968 7 C s + 42 -0.361438 5 C s 129 0.355029 19 H s + 51 -0.277414 6 C s 84 0.274357 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.472870D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967602 18 H s 123 0.825816 16 H s + 33 -0.803548 4 C s 125 0.738890 17 H s + 24 -0.665748 3 C s 42 0.551210 5 C s + 121 0.498405 15 H s 15 -0.480935 2 C s + 114 0.457392 13 O s 6 -0.439569 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109468D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117102 5 C s 133 -1.138726 21 H s + 131 -0.977766 20 H s 129 -0.810332 19 H s + 105 -0.644513 12 C s 114 0.454435 13 O s + 125 -0.404104 17 H s 123 -0.401090 16 H s + 119 0.354833 14 H s 127 -0.320736 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282565D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024647 17 H s 133 -0.792745 21 H s + 129 -0.755821 19 H s 24 -0.711173 3 C s + 45 -0.708741 5 C pz 114 -0.583601 13 O s + 131 0.550048 20 H s 26 0.494383 3 C py + 42 0.495046 5 C s 127 0.463163 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407385D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.267183 16 H s 24 1.006621 3 C s + 121 -0.957000 15 H s 15 -0.917454 2 C s + 125 -0.848497 17 H s 33 -0.652729 4 C s + 127 0.628890 18 H s 6 0.599064 1 C s + 7 -0.588601 1 C px 129 -0.528457 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.505278D-01 + MO Center= 4.5D-01, -7.2D-01, -2.4D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.747944 12 C s 131 -0.612565 20 H s + 54 0.518764 6 C pz 33 0.482874 4 C s + 127 -0.481098 18 H s 9 -0.476063 1 C pz + 44 0.462326 5 C py 27 0.424296 3 C pz + 36 -0.394550 4 C pz 18 0.370503 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595457D-01 + MO Center= 6.4D-01, 1.3D+00, 6.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.350231 20 H s 6 -0.779418 1 C s + 133 -0.771150 21 H s 127 -0.758516 18 H s + 121 0.702662 15 H s 96 0.632286 11 C s + 44 -0.628694 5 C py 45 -0.624013 5 C pz + 15 -0.573267 2 C s 33 0.530254 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672281D-01 + MO Center= 1.7D+00, -2.0D-02, -3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.389921 18 H s 123 -1.064136 16 H s + 129 1.002829 19 H s 16 0.933800 2 C px + 34 -0.911788 4 C px 33 -0.855097 4 C s + 43 0.819974 5 C px 6 0.778828 1 C s + 133 -0.734121 21 H s 125 -0.724882 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.728232D-01 + MO Center= 8.1D-01, 1.8D+00, -4.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.195408 19 H s 133 -1.036404 21 H s + 43 0.944247 5 C px 123 0.900943 16 H s + 127 -0.682362 18 H s 16 -0.674166 2 C px + 125 0.607679 17 H s 105 0.557749 12 C s + 44 0.550373 5 C py 62 0.552029 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.835507D-01 + MO Center= -2.3D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.436474 15 H s 125 -1.114955 17 H s + 15 -1.059330 2 C s 60 0.997165 7 C s + 105 0.984047 12 C s 24 0.907285 3 C s + 8 0.782797 1 C py 26 -0.764897 3 C py + 7 0.694066 1 C px 35 0.670570 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147737D-01 + MO Center= -1.0D+00, -1.2D-01, -5.3D-03, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.057618 11 C s 6 1.221441 1 C s + 105 0.986011 12 C s 52 0.869283 6 C px + 33 -0.800668 4 C s 121 -0.769883 15 H s + 51 -0.631981 6 C s 89 0.609324 10 O py + 87 -0.560811 10 O s 25 0.507147 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.282240D-01 + MO Center= 1.4D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.041734 12 C s 42 -1.328555 5 C s + 44 1.039094 5 C py 96 -0.863849 11 C s + 24 -0.846315 3 C s 45 -0.743519 5 C pz + 107 0.721504 12 C py 15 0.570314 2 C s + 60 -0.563299 7 C s 116 -0.523273 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.403322D-01 + MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.164113 7 C s 33 -1.059838 4 C s + 51 -1.009484 6 C s 16 0.983492 2 C px + 26 0.958381 3 C py 125 0.839953 17 H s + 62 -0.716964 7 C py 17 -0.690203 2 C py + 98 -0.673325 11 C py 69 -0.621171 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689805D-01 + MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.549288 12 C py 42 -1.432378 5 C s + 44 1.004545 5 C py 6 0.751947 1 C s + 53 0.745985 6 C py 78 0.706244 9 O s + 24 0.692292 3 C s 8 0.670668 1 C py + 45 -0.622944 5 C pz 123 0.604773 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806095D-01 + MO Center= 2.5D-02, -1.1D+00, 4.1D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.983443 4 C s 6 -1.469957 1 C s + 25 -1.399946 3 C px 96 1.114627 11 C s + 17 1.005220 2 C py 34 -0.980181 4 C px + 69 -0.879961 8 O s 97 -0.856581 11 C px + 51 0.802358 6 C s 7 -0.621944 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124258D-01 + MO Center= 5.8D-01, -3.4D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.284293 3 C s 108 1.527403 12 C pz + 78 -1.334377 9 O s 7 -1.263882 1 C px + 53 1.122463 6 C py 8 1.107602 1 C py + 26 0.996870 3 C py 34 0.904537 4 C px + 35 0.879592 4 C py 60 -0.868564 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.160858D-01 + MO Center= 7.3D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.509719 2 C s 35 -1.548240 4 C py + 6 1.224302 1 C s 24 -1.167843 3 C s + 97 -1.148961 11 C px 16 -1.006185 2 C px + 61 -1.007058 7 C px 52 -0.953733 6 C px + 51 -0.927271 6 C s 8 0.897940 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.372111D-01 + MO Center= 3.9D-01, 3.4D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.189716 7 C s 108 1.927882 12 C pz + 53 -1.514470 6 C py 8 -1.505797 1 C py + 51 1.470070 6 C s 78 -1.310698 9 O s + 6 -1.092615 1 C s 24 -1.005705 3 C s + 116 0.899437 13 O py 17 -0.863322 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594522D-01 + MO Center= -3.4D-01, -7.0D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.926129 6 C s 97 -1.987354 11 C px + 33 -1.680418 4 C s 52 -1.495010 6 C px + 17 -1.456640 2 C py 96 -1.432737 11 C s + 61 1.133245 7 C px 53 0.841614 6 C py + 35 -0.675163 4 C py 60 0.665723 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.933581D-01 + MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.271122 1 C s 60 -2.188153 7 C s + 25 1.982020 3 C px 51 1.989431 6 C s + 98 -1.367313 11 C py 69 -1.298818 8 O s + 35 1.277889 4 C py 52 1.262309 6 C px + 61 1.188313 7 C px 53 1.082001 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.912923D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.460974 1 C s 53 2.345189 6 C py + 15 -2.297410 2 C s 24 -2.019151 3 C s + 33 1.997199 4 C s 8 1.750971 1 C py + 16 1.696310 2 C px 34 -1.681630 4 C px + 62 -1.644917 7 C py 26 -1.499740 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993430D-01 + MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.172761 6 C py 6 2.019585 1 C s + 15 -1.859571 2 C s 8 1.682755 1 C py + 24 -1.678797 3 C s 61 1.684963 7 C px + 34 -1.636365 4 C px 33 1.560184 4 C s + 16 1.496756 2 C px 26 -1.322037 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.127004D-01 + MO Center= 2.4D-01, 1.6D-01, 1.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.541003 6 C px 6 -1.387236 1 C s + 33 -1.345544 4 C s 15 1.252406 2 C s + 60 -1.237302 7 C s 7 -1.211791 1 C px + 24 1.209646 3 C s 35 -1.152440 4 C py + 62 1.079433 7 C py 26 0.909704 3 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=264765440 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 505 3 0 1512 1512 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.93e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02001633 y = -0.01684051 z = 0.07974834 + + moments of inertia (a.u.) + ------------------ + 2476.747585591897 64.989662669684 50.769842291569 + 64.989662669684 1595.023829474161 -46.557669803134 + 50.769842291569 -46.557669803134 3676.490076782252 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.651969 -0.629739 -0.629739 1.911448 + 1 0 1 0 0.242362 -0.414382 -0.414382 1.071125 + 1 0 0 1 -0.758259 -3.259960 -3.259960 5.761661 + + 2 2 0 0 -52.002658 -401.940754 -401.940754 751.878850 + 2 1 1 0 -6.646703 20.074943 20.074943 -46.796589 + 2 1 0 1 -0.094007 14.906714 14.906714 -29.907435 + 2 0 2 0 -44.790911 -660.708702 -660.708702 1276.626493 + 2 0 1 1 -2.993512 -7.069648 -7.069648 11.145785 + 2 0 0 2 -60.308672 -82.205561 -82.205561 104.102451 + + + Parallel integral file used 505 records with 0 large values + + Line search: + step= 1.00 grad=-9.3D-06 hess= 2.2D-06 energy= -648.495621 mode=downhill + new step= 2.08 predicted energy= -648.495624 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33269395 -2.31280720 0.20140092 + 2 C 6.0000 1.98359692 -0.87298758 -0.36719494 + 3 C 6.0000 0.89437647 -2.96933302 0.16298784 + 4 C 6.0000 2.05871701 -2.24579506 -0.12708802 + 5 C 6.0000 0.44138547 3.47687589 -0.28562842 + 6 C 6.0000 -0.43384676 -0.92822352 -0.04329076 + 7 C 6.0000 0.75105495 -0.21843392 -0.32279018 + 8 O 8.0000 -2.81743036 -1.03012778 0.25245149 + 9 O 8.0000 0.49067808 1.85212393 1.54219586 + 10 O 8.0000 -1.89857960 0.98651363 -0.25446179 + 11 C 6.0000 -1.80039578 -0.36547424 0.00634618 + 12 C 6.0000 0.54987169 2.12566656 0.34941296 + 13 O 8.0000 0.76370365 1.15357433 -0.64516011 + 14 H 1.0000 -2.84083923 1.25062423 -0.17839941 + 15 H 1.0000 -1.24805455 -2.85025870 0.41793543 + 16 H 1.0000 2.86831465 -0.28995000 -0.59235442 + 17 H 1.0000 0.94500659 -4.03531037 0.35397847 + 18 H 1.0000 3.02063291 -2.74608473 -0.16175607 + 19 H 1.0000 -0.39830591 3.47843068 -0.98696523 + 20 H 1.0000 0.29167815 4.23351927 0.48427695 + 21 H 1.0000 1.34673769 3.70168650 -0.85881253 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.2063846214 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8227174538 1.0889681149 5.8261013836 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1194.7 + Time prior to 1st pass: 1194.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.207D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955630977 -1.43D+03 1.55D-04 2.17D-04 1213.1 + d= 0,ls=0.0,diis 2 -648.4956231535 -6.01D-05 2.54D-05 3.43D-06 1219.6 + d= 0,ls=0.0,diis 3 -648.4956235202 -3.67D-07 1.34D-05 4.27D-06 1226.1 + d= 0,ls=0.0,diis 4 -648.4956238752 -3.55D-07 4.69D-06 7.32D-07 1232.6 + + + Total DFT energy = -648.495623875179 + One electron energy = -2427.746084199611 + Coulomb energy = 1087.165854605755 + Exchange-Corr. energy = -86.121778902737 + Nuclear repulsion energy = 778.206384621414 + + Numeric. integr. density = 93.999967412104 + + Total iterative time = 37.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019848D+01 + MO Center= 4.4D-01, 3.5D+00, -2.9D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123350D+00 + MO Center= -1.6D+00, 4.4D-01, -3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.329053 10 O s 83 0.306675 10 O s + 92 0.215150 11 C s 65 0.204834 8 O s + 69 0.188166 8 O s 114 0.181125 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113654D+00 + MO Center= 6.2D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.330511 13 O s 110 0.293557 13 O s + 74 0.219451 9 O s 78 0.213741 9 O s + 101 0.209210 12 C s 87 -0.160303 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039609D+00 + MO Center= 5.7D-01, 1.5D+00, 5.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352509 13 O s 74 -0.350304 9 O s + 78 -0.346628 9 O s 110 0.279420 13 O s + 104 -0.217883 12 C pz 73 0.158598 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030457D+00 + MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376830 8 O s 65 0.350848 8 O s + 87 -0.351711 10 O s 83 -0.297040 10 O s + 94 -0.184523 11 C py 64 -0.160741 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821925D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201967 6 C s 2 0.179846 1 C s + 56 0.172250 7 C s 11 0.169090 2 C s + 20 0.166896 3 C s 29 0.167597 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920744D-01 + MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227895 4 C s 47 -0.224479 6 C s + 20 0.165557 3 C s 33 0.162795 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859432D-01 + MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194752 1 C s 11 -0.189616 2 C s + 38 0.183786 5 C s 42 0.164665 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512269D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261685 5 C s 42 0.240193 5 C s + 20 -0.185048 3 C s 11 0.155058 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836206D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208716 11 C s 29 0.192706 4 C s + 96 0.172112 11 C s 84 0.168100 10 O px + 85 -0.164732 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472284D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258217 13 O py 20 -0.174160 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135174D-01 + MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218087 7 C px 85 -0.181972 10 O py + 48 -0.170767 6 C px 11 0.152059 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915119D-01 + MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.194989 13 O py 85 -0.188895 10 O py + 58 -0.184776 7 C py 94 0.175443 11 C py + 48 0.153591 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.322428D-01 + MO Center= 1.4D-01, -1.0D+00, -8.0D-03, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.197146 11 C py 22 0.194600 3 C py + 13 -0.185212 2 C py 85 -0.185767 10 O py + 124 -0.161272 17 H s 6 0.151240 1 C s + 48 0.150453 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.100082D-01 + MO Center= 2.6D-01, -7.5D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.213372 8 O s 30 0.194460 4 C px + 57 -0.190700 7 C px 111 -0.168910 13 O px + 4 -0.164216 1 C py 12 0.157877 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985213D-01 + MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288342 12 C py 41 0.218715 5 C pz + 76 0.209607 9 O py 40 -0.197761 5 C py + 105 0.172113 12 C s 78 -0.166899 9 O s + 101 0.167318 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863702D-01 + MO Center= 4.4D-01, -2.8D-01, -5.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204578 4 C px 51 0.163841 6 C s + 85 -0.159324 10 O py 97 -0.159381 11 C px + 126 0.158940 18 H s + + Vector 30 Occ=2.000000D+00 E=-4.734057D-01 + MO Center= 3.1D-01, 6.1D-01, 2.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.271781 9 O s 77 0.237039 9 O pz + 113 -0.218485 13 O pz 51 0.162226 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.710301D-01 + MO Center= -8.7D-01, -5.5D-01, 6.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.248152 8 O s 84 0.227668 10 O px + 66 -0.199971 8 O px 87 0.193496 10 O s + 67 -0.183241 8 O py 31 -0.165218 4 C py + 65 0.152573 8 O s 92 -0.150674 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.598477D-01 + MO Center= -2.2D-01, 1.0D+00, 4.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.221999 5 C px 102 0.200966 12 C px + 69 0.161796 8 O s 75 0.162171 9 O px + 86 -0.153916 10 O pz 95 -0.151885 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.536774D-01 + MO Center= -1.2D+00, 4.0D-02, 1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.280329 11 C pz 86 0.260506 10 O pz + 68 0.248194 8 O pz 90 0.165589 10 O pz + 99 0.157089 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.502379D-01 + MO Center= 5.7D-01, -8.5D-01, -2.8D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230767 1 C py 12 0.222727 2 C px + 13 0.191311 2 C py 122 0.190782 16 H s + 3 0.170627 1 C px 49 -0.170273 6 C py + 120 -0.167675 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184773D-01 + MO Center= 4.4D-01, 2.7D+00, 1.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328398 5 C pz 130 0.259053 20 H s + 131 0.210761 20 H s 40 0.206662 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089745D-01 + MO Center= 4.3D-01, 3.3D-02, 2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275551 9 O pz 104 -0.198524 12 C pz + 113 0.190733 13 O pz 22 0.180534 3 C py + 81 0.154091 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037683D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279260 10 O px 66 0.274944 8 O px + 53 -0.180020 6 C py 87 0.177405 10 O s + 85 0.176427 10 O py 97 0.169907 11 C px + 70 0.166205 8 O px 93 -0.158383 11 C px + 88 0.151705 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934149D-01 + MO Center= 7.4D-01, 3.9D-01, -1.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247785 13 O px 39 -0.236430 5 C px + 21 -0.222013 3 C px 30 0.202885 4 C px + 3 0.190518 1 C px 115 0.151493 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.832368D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216735 4 C py 4 0.194919 1 C py + 22 -0.190008 3 C py 23 0.168885 3 C pz + 13 -0.165406 2 C py 14 0.164920 2 C pz + 124 0.160032 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.688773D-01 + MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295484 9 O px 102 0.197857 12 C px + 79 0.187276 9 O px 57 -0.183795 7 C px + 30 -0.169815 4 C px 3 -0.163603 1 C px + 21 0.162850 3 C px 39 -0.156664 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.639199D-01 + MO Center= 6.6D-01, -5.9D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.275093 13 O pz 117 0.189245 13 O pz + 5 -0.185957 1 C pz 32 -0.186737 4 C pz + 112 -0.169705 13 O py 49 -0.155012 6 C py + 77 0.153222 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.253696D-01 + MO Center= -1.8D+00, 1.4D-01, -5.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.437383 10 O pz 68 -0.375742 8 O pz + 90 0.343470 10 O pz 72 -0.265194 8 O pz + 111 0.187676 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.128637D-01 + MO Center= 3.9D-01, 8.2D-01, 1.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.444720 13 O px 75 -0.345233 9 O px + 115 0.329410 13 O px 79 -0.245199 9 O px + 86 -0.193832 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885859D-01 + MO Center= -1.8D+00, -2.3D-01, 3.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.442360 8 O py 71 0.292015 8 O py + 66 -0.281852 8 O px 76 -0.257832 9 O py + 51 0.252332 6 C s 85 0.209984 10 O py + 98 0.203890 11 C py 89 0.201576 10 O py + 52 -0.175067 6 C px 87 -0.175569 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844677D-01 + MO Center= -9.2D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.491724 9 O py 80 0.319232 9 O py + 67 0.229221 8 O py 42 -0.204883 5 C s + 114 0.188734 13 O s 107 0.155894 12 C py + 71 0.154656 8 O py + + Vector 46 Occ=2.000000D+00 E=-2.736073D-01 + MO Center= 4.0D-01, -1.4D+00, -3.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317862 6 C pz 32 -0.290068 4 C pz + 14 -0.241261 2 C pz 5 0.232353 1 C pz + 54 0.233213 6 C pz 68 -0.220385 8 O pz + 36 -0.206089 4 C pz 18 -0.168567 2 C pz + 72 -0.161731 8 O pz 9 0.150778 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.608750D-01 + MO Center= 7.5D-01, -9.2D-01, -2.9D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292619 3 C pz 59 -0.287755 7 C pz + 113 0.245247 13 O pz 14 -0.219841 2 C pz + 27 0.212009 3 C pz 117 0.200526 13 O pz + 5 0.194673 1 C pz 63 -0.173988 7 C pz + 18 -0.167582 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.447908D-02 + MO Center= -4.1D-01, -1.1D+00, -1.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332545 11 C pz 36 0.318154 4 C pz + 54 0.282255 6 C pz 32 0.275408 4 C pz + 68 -0.276447 8 O pz 72 -0.266226 8 O pz + 9 -0.250337 1 C pz 99 0.247212 11 C pz + 59 -0.231549 7 C pz 63 -0.226650 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.941881D-02 + MO Center= 7.9D-01, -7.2D-01, 6.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.382746 2 C pz 9 0.375507 1 C pz + 27 -0.344399 3 C pz 63 -0.310124 7 C pz + 59 -0.291930 7 C pz 14 0.289624 2 C pz + 5 0.284403 1 C pz 102 0.272827 12 C px + 23 -0.258222 3 C pz 106 0.241783 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.855385D-03 + MO Center= 5.7D-01, 1.3D+00, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.491862 12 C px 106 0.412163 12 C px + 79 -0.347829 9 O px 75 -0.343879 9 O px + 129 0.320423 19 H s 133 -0.294238 21 H s + 27 0.220449 3 C pz 63 0.220393 7 C pz + 15 0.215786 2 C s 111 -0.202286 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.935638D-02 + MO Center= -2.6D-01, -1.2D+00, -2.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451609 4 C pz 95 -0.446922 11 C pz + 99 -0.431052 11 C pz 27 -0.328770 3 C pz + 54 0.317862 6 C pz 18 -0.310656 2 C pz + 32 0.290225 4 C pz 72 0.275915 8 O pz + 50 0.259572 6 C pz 68 0.253719 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.935893D-02 + MO Center= -2.5D+00, 1.1D+00, -1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327385 14 H s 87 -0.826603 10 O s + 96 0.508253 11 C s 52 0.439717 6 C px + 88 0.440298 10 O px 60 -0.376482 7 C s + 42 -0.362411 5 C s 129 0.355152 19 H s + 51 -0.276657 6 C s 84 0.274343 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.474695D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966398 18 H s 123 0.824430 16 H s + 33 -0.802626 4 C s 125 0.737259 17 H s + 24 -0.665272 3 C s 42 0.554605 5 C s + 121 0.497750 15 H s 15 -0.479683 2 C s + 114 0.458855 13 O s 6 -0.439334 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109392D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115281 5 C s 133 -1.136808 21 H s + 131 -0.977692 20 H s 129 -0.809754 19 H s + 105 -0.642540 12 C s 114 0.454434 13 O s + 125 -0.406962 17 H s 123 -0.402025 16 H s + 119 0.356140 14 H s 127 -0.323591 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282243D-01 + MO Center= 7.5D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.021766 17 H s 133 -0.796124 21 H s + 129 -0.757914 19 H s 24 -0.708401 3 C s + 45 -0.708998 5 C pz 114 -0.583601 13 O s + 131 0.546452 20 H s 42 0.500800 5 C s + 26 0.493097 3 C py 127 0.465113 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407768D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.269451 16 H s 24 1.009208 3 C s + 121 -0.958084 15 H s 15 -0.918401 2 C s + 125 -0.851330 17 H s 33 -0.652960 4 C s + 127 0.628070 18 H s 6 0.598587 1 C s + 7 -0.589400 1 C px 129 -0.525218 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.506154D-01 + MO Center= 4.5D-01, -7.0D-01, -2.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.752326 12 C s 131 -0.625425 20 H s + 54 0.517509 6 C pz 33 0.483749 4 C s + 127 -0.480826 18 H s 9 -0.474845 1 C pz + 44 0.468592 5 C py 27 0.422875 3 C pz + 36 -0.393722 4 C pz 18 0.369481 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595336D-01 + MO Center= 6.5D-01, 1.3D+00, 5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.344147 20 H s 6 -0.780881 1 C s + 133 -0.776714 21 H s 127 -0.761585 18 H s + 121 0.702464 15 H s 96 0.633527 11 C s + 44 -0.623124 5 C py 45 -0.620566 5 C pz + 15 -0.576184 2 C s 33 0.533798 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672267D-01 + MO Center= 1.7D+00, 1.9D-02, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.381331 18 H s 123 -1.055670 16 H s + 129 1.014910 19 H s 16 0.925719 2 C px + 34 -0.905536 4 C px 33 -0.848918 4 C s + 43 0.827620 5 C px 6 0.777497 1 C s + 133 -0.742634 21 H s 125 -0.717115 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727932D-01 + MO Center= 8.2D-01, 1.7D+00, -4.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.185913 19 H s 133 -1.023047 21 H s + 43 0.932134 5 C px 123 0.909904 16 H s + 127 -0.692554 18 H s 16 -0.682715 2 C px + 125 0.615748 17 H s 62 0.558377 7 C py + 105 0.560735 12 C s 131 -0.558175 20 H s + + Vector 61 Occ=0.000000D+00 E= 1.835705D-01 + MO Center= -1.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.432707 15 H s 125 -1.116920 17 H s + 15 -1.058366 2 C s 60 0.996430 7 C s + 105 0.985647 12 C s 24 0.906510 3 C s + 8 0.781306 1 C py 26 -0.766635 3 C py + 7 0.693719 1 C px 35 0.671411 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147148D-01 + MO Center= -1.0D+00, -1.2D-01, -4.0D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.051724 11 C s 6 1.220744 1 C s + 105 0.997288 12 C s 52 0.871272 6 C px + 33 -0.799203 4 C s 121 -0.778275 15 H s + 51 -0.624509 6 C s 89 0.605962 10 O py + 87 -0.557949 10 O s 25 0.505425 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281101D-01 + MO Center= 1.3D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.032590 12 C s 42 -1.322644 5 C s + 44 1.033337 5 C py 96 -0.881307 11 C s + 24 -0.845548 3 C s 45 -0.738509 5 C pz + 107 0.716077 12 C py 15 0.566321 2 C s + 60 -0.563725 7 C s 116 -0.522596 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.404863D-01 + MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165760 7 C s 33 -1.061342 4 C s + 51 -1.008780 6 C s 16 0.984657 2 C px + 26 0.958272 3 C py 125 0.839462 17 H s + 62 -0.719422 7 C py 17 -0.690882 2 C py + 98 -0.672879 11 C py 69 -0.618176 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688790D-01 + MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.554592 12 C py 42 -1.435610 5 C s + 44 1.008754 5 C py 6 0.742609 1 C s + 53 0.739912 6 C py 78 0.701117 9 O s + 24 0.683415 3 C s 8 0.669548 1 C py + 45 -0.629196 5 C pz 123 0.602615 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805711D-01 + MO Center= 1.9D-02, -1.2D+00, 4.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.984373 4 C s 6 -1.476053 1 C s + 25 -1.403191 3 C px 96 1.115330 11 C s + 17 1.005496 2 C py 34 -0.983394 4 C px + 69 -0.885046 8 O s 97 -0.861351 11 C px + 51 0.800744 6 C s 7 -0.620521 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124176D-01 + MO Center= 5.8D-01, -3.3D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.278091 3 C s 108 1.534391 12 C pz + 78 -1.339086 9 O s 7 -1.258444 1 C px + 53 1.122868 6 C py 8 1.105525 1 C py + 26 0.995776 3 C py 34 0.903753 4 C px + 35 0.873733 4 C py 60 -0.862281 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161058D-01 + MO Center= 7.4D-01, -1.2D+00, -3.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.508388 2 C s 35 -1.553108 4 C py + 6 1.221452 1 C s 24 -1.177559 3 C s + 97 -1.143949 11 C px 16 -0.999655 2 C px + 61 -1.001245 7 C px 52 -0.952481 6 C px + 51 -0.919563 6 C s 8 0.886152 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.371385D-01 + MO Center= 3.8D-01, 3.2D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.193239 7 C s 108 1.918783 12 C pz + 8 -1.513780 1 C py 53 -1.519394 6 C py + 51 1.481363 6 C s 78 -1.304190 9 O s + 6 -1.098518 1 C s 24 -1.009027 3 C s + 116 0.896679 13 O py 17 -0.866944 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.594691D-01 + MO Center= -3.4D-01, -7.0D-01, -9.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.927096 6 C s 97 -1.986626 11 C px + 33 -1.678814 4 C s 52 -1.495151 6 C px + 17 -1.456379 2 C py 96 -1.435418 11 C s + 61 1.133038 7 C px 53 0.841582 6 C py + 35 -0.676123 4 C py 60 0.664341 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.935546D-01 + MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.270156 1 C s 60 -2.188011 7 C s + 25 1.982343 3 C px 51 1.991618 6 C s + 98 -1.366296 11 C py 69 -1.298796 8 O s + 35 1.279913 4 C py 52 1.262654 6 C px + 61 1.186642 7 C px 53 1.077961 6 C py + + Vector 72 Occ=0.000000D+00 E= 4.913230D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.465754 1 C s 53 2.351764 6 C py + 15 -2.299658 2 C s 24 -2.020080 3 C s + 33 1.997766 4 C s 8 1.755066 1 C py + 16 1.698428 2 C px 34 -1.682819 4 C px + 62 -1.647669 7 C py 26 -1.500716 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.993775D-01 + MO Center= 3.5D-01, -5.3D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.170858 6 C py 6 2.032672 1 C s + 15 -1.868819 2 C s 8 1.680988 1 C py + 24 -1.686574 3 C s 61 1.670922 7 C px + 34 -1.638015 4 C px 33 1.570501 4 C s + 16 1.497238 2 C px 26 -1.328428 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.129171D-01 + MO Center= 2.3D-01, 1.7D-01, 1.7D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.544738 6 C px 6 -1.363505 1 C s + 33 -1.327507 4 C s 15 1.230382 2 C s + 60 -1.231544 7 C s 7 -1.212534 1 C px + 24 1.190989 3 C s 35 -1.161295 4 C py + 62 1.071455 7 C py 61 0.912059 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02106850 y = -0.01662315 z = 0.08052239 + + moments of inertia (a.u.) + ------------------ + 2476.548301973918 67.082574694632 52.900252749996 + 67.082574694632 1593.676774839800 -46.438960696522 + 52.900252749996 -46.438960696522 3674.279422114858 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.654867 -0.583925 -0.583925 1.822717 + 1 0 1 0 0.243748 -0.422610 -0.422610 1.088968 + 1 0 0 1 -0.761515 -3.293808 -3.293808 5.826101 + + 2 2 0 0 -51.994324 -401.510657 -401.510657 751.026990 + 2 1 1 0 -6.619838 20.607833 20.607833 -47.835504 + 2 1 0 1 -0.050382 15.481824 15.481824 -31.014029 + 2 0 2 0 -44.782618 -660.568318 -660.568318 1276.354017 + 2 0 1 1 -2.989447 -7.038153 -7.038153 11.086858 + 2 0 0 2 -60.303857 -82.302033 -82.302033 104.300209 + + + Parallel integral file used 506 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.628700 -4.370572 0.380593 -0.000105 0.000105 0.000100 + 2 C 3.748455 -1.649707 -0.693898 0.000223 -0.000401 -0.000033 + 3 C 1.690126 -5.611226 0.308002 -0.000290 -0.000116 0.000117 + 4 C 3.890411 -4.243937 -0.240162 0.000198 0.000391 -0.000116 + 5 C 0.834098 6.570343 -0.539759 -0.000287 0.000146 0.000499 + 6 C -0.819851 -1.754088 -0.081808 0.000239 -0.000324 0.000111 + 7 C 1.419288 -0.412780 -0.609985 -0.000678 0.000201 -0.000030 + 8 O -5.324171 -1.946659 0.477064 0.000149 -0.000094 -0.000070 + 9 O 0.927247 3.500007 2.914328 0.000129 -0.000128 0.000626 + 10 O -3.587795 1.864240 -0.480863 -0.000098 0.000467 0.000060 + 11 C -3.402255 -0.690646 0.011993 -0.000170 -0.000074 -0.000170 + 12 C 1.039107 4.016927 0.660295 0.000094 0.000157 -0.000414 + 13 O 1.443191 2.179939 -1.219176 -0.000017 -0.000025 -0.000203 + 14 H -5.368408 2.363337 -0.337126 0.000361 -0.000271 0.000051 + 15 H -2.358481 -5.386208 0.789783 0.000031 0.000070 -0.000012 + 16 H 5.420329 -0.547926 -1.119388 0.000007 -0.000012 0.000016 + 17 H 1.785804 -7.625631 0.668922 0.000023 0.000018 -0.000047 + 18 H 5.708169 -5.189348 -0.305675 -0.000000 0.000020 0.000038 + 19 H -0.752689 6.573281 -1.865094 0.000238 -0.000068 -0.000317 + 20 H 0.551192 8.000191 0.915151 -0.000066 -0.000063 -0.000029 + 21 H 2.544965 6.995173 -1.622920 0.000020 0.000003 -0.000177 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.53 | + ---------------------------------------- + | WALL | 0.07 | 17.53 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -648.49562388 -9.9D-06 0.00063 0.00012 0.00851 0.04493 1281.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39219 -0.00006 + 2 Stretch 1 6 1.40967 -0.00018 + 3 Stretch 1 15 1.08334 -0.00006 + 4 Stretch 2 4 1.39567 -0.00029 + 5 Stretch 2 7 1.39627 0.00025 + 6 Stretch 2 16 1.08321 -0.00000 + 7 Stretch 3 4 1.40119 0.00025 + 8 Stretch 3 17 1.08413 -0.00003 + 9 Stretch 4 18 1.08479 -0.00001 + 10 Stretch 5 12 1.49693 0.00003 + 11 Stretch 5 19 1.09406 0.00002 + 12 Stretch 5 20 1.08981 -0.00006 + 13 Stretch 5 21 1.09487 0.00011 + 14 Stretch 6 7 1.40922 -0.00023 + 15 Stretch 6 11 1.47872 -0.00022 + 16 Stretch 7 13 1.40943 0.00003 + 17 Stretch 8 11 1.23963 -0.00008 + 18 Stretch 9 12 1.22518 0.00063 + 19 Stretch 10 11 1.38041 0.00015 + 20 Stretch 10 14 0.98153 -0.00042 + 21 Stretch 12 13 1.40708 0.00014 + 22 Bend 1 3 4 119.64397 -0.00004 + 23 Bend 1 3 17 119.99864 0.00004 + 24 Bend 1 6 7 117.95661 0.00017 + 25 Bend 1 6 11 115.73941 0.00001 + 26 Bend 2 4 3 119.92090 -0.00004 + 27 Bend 2 4 18 119.72642 0.00001 + 28 Bend 2 7 6 120.82479 -0.00003 + 29 Bend 2 7 13 116.17695 0.00003 + 30 Bend 3 1 6 121.44229 -0.00003 + 31 Bend 3 1 15 121.08373 0.00004 + 32 Bend 3 4 18 120.35207 0.00002 + 33 Bend 4 2 7 120.20855 -0.00004 + 34 Bend 4 2 16 121.41477 0.00001 + 35 Bend 4 3 17 120.35714 0.00000 + 36 Bend 5 12 9 127.66490 0.00003 + 37 Bend 5 12 13 109.55787 -0.00006 + 38 Bend 6 1 15 117.47367 -0.00001 + 39 Bend 6 7 13 122.90251 0.00001 + 40 Bend 6 11 8 124.11210 -0.00007 + 41 Bend 6 11 10 115.60212 -0.00005 + 42 Bend 7 2 16 118.37662 0.00003 + 43 Bend 7 6 11 126.30008 -0.00018 + 44 Bend 7 13 12 120.62941 -0.00006 + 45 Bend 8 11 10 120.28388 0.00012 + 46 Bend 9 12 13 122.76829 0.00003 + 47 Bend 11 10 14 108.49254 -0.00018 + 48 Bend 12 5 19 109.19922 0.00002 + 49 Bend 12 5 20 109.69167 0.00002 + 50 Bend 12 5 21 110.33479 0.00000 + 51 Bend 19 5 20 110.27052 0.00005 + 52 Bend 19 5 21 107.38325 -0.00012 + 53 Bend 20 5 21 109.93035 0.00003 + 54 Torsion 1 3 4 2 0.39479 -0.00000 + 55 Torsion 1 3 4 18 -179.88971 -0.00001 + 56 Torsion 1 6 7 2 0.58300 0.00000 + 57 Torsion 1 6 7 13 176.88756 0.00000 + 58 Torsion 1 6 11 8 0.47921 -0.00004 + 59 Torsion 1 6 11 10 -179.01883 -0.00011 + 60 Torsion 2 4 3 17 -179.79079 -0.00001 + 61 Torsion 2 7 6 11 -178.66542 0.00000 + 62 Torsion 2 7 13 12 -109.33981 0.00002 + 63 Torsion 3 1 6 7 -0.35580 0.00000 + 64 Torsion 3 1 6 11 178.97176 0.00000 + 65 Torsion 3 4 2 7 -0.16951 0.00001 + 66 Torsion 3 4 2 16 179.92036 -0.00000 + 67 Torsion 4 2 7 6 -0.32880 -0.00001 + 68 Torsion 4 2 7 13 -176.87183 -0.00001 + 69 Torsion 4 3 1 6 -0.12756 -0.00000 + 70 Torsion 4 3 1 15 179.66273 -0.00000 + 71 Torsion 5 12 13 7 -172.84045 0.00010 + 72 Torsion 6 1 3 17 -179.94265 0.00000 + 73 Torsion 6 7 2 16 179.58403 0.00000 + 74 Torsion 6 7 13 12 74.19607 0.00002 + 75 Torsion 6 11 10 14 -178.98959 0.00005 + 76 Torsion 7 2 4 18 -179.88680 0.00002 + 77 Torsion 7 6 1 15 179.84663 0.00000 + 78 Torsion 7 6 11 8 179.74220 -0.00004 + 79 Torsion 7 6 11 10 0.24416 -0.00010 + 80 Torsion 7 13 12 9 8.17099 0.00006 + 81 Torsion 8 11 10 14 1.49168 -0.00001 + 82 Torsion 9 12 5 19 -121.12157 -0.00011 + 83 Torsion 9 12 5 20 -0.17301 -0.00002 + 84 Torsion 9 12 5 21 121.07528 0.00003 + 85 Torsion 11 6 1 15 -0.82581 -0.00000 + 86 Torsion 11 6 7 13 -2.36085 0.00000 + 87 Torsion 13 7 2 16 3.04100 0.00001 + 88 Torsion 13 12 5 19 59.95284 -0.00016 + 89 Torsion 13 12 5 20 -179.09861 -0.00007 + 90 Torsion 13 12 5 21 -57.85032 -0.00002 + 91 Torsion 15 1 3 17 -0.15236 0.00001 + 92 Torsion 16 2 4 18 0.20307 0.00000 + 93 Torsion 17 3 4 18 -0.07529 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1264.7 + Time prior to 1st pass: 1264.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.955D+06 #integrals = 2.207D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955736398 -1.43D+03 1.53D-04 2.00D-04 1283.3 + d= 0,ls=0.0,diis 2 -648.4956294430 -5.58D-05 2.83D-05 3.38D-06 1289.8 + d= 0,ls=0.0,diis 3 -648.4956296366 -1.94D-07 1.59D-05 5.58D-06 1296.3 + d= 0,ls=0.0,diis 4 -648.4956302090 -5.72D-07 5.37D-06 5.42D-07 1302.8 + + + Total DFT energy = -648.495630209021 + One electron energy = -2427.784436063128 + Coulomb energy = 1087.185441516879 + Exchange-Corr. energy = -86.121795173515 + Nuclear repulsion energy = 778.225159510743 + + Numeric. integr. density = 93.999968319223 + + Total iterative time = 38.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019851D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123307D+00 + MO Center= -1.6D+00, 4.4D-01, -3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328317 10 O s 83 0.305978 10 O s + 92 0.214567 11 C s 65 0.204140 8 O s + 69 0.187552 8 O s 114 0.182554 13 O s + 110 0.150342 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113697D+00 + MO Center= 4.8D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.328997 13 O s 110 0.292318 13 O s + 74 0.219477 9 O s 78 0.213738 9 O s + 101 0.208905 12 C s 87 -0.162076 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039705D+00 + MO Center= 5.7D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353283 13 O s 74 -0.349910 9 O s + 78 -0.346153 9 O s 110 0.280103 13 O s + 104 -0.217844 12 C pz 73 0.158417 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030372D+00 + MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376998 8 O s 65 0.351017 8 O s + 87 -0.351640 10 O s 83 -0.296944 10 O s + 94 -0.184420 11 C py 64 -0.160819 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821444D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201829 6 C s 2 0.179748 1 C s + 56 0.172339 7 C s 11 0.169184 2 C s + 20 0.166932 3 C s 29 0.167639 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920181D-01 + MO Center= 5.8D-01, -8.1D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227402 4 C s 47 -0.223569 6 C s + 20 0.166198 3 C s 33 0.162396 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859240D-01 + MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.194903 1 C s 11 -0.190273 2 C s + 38 0.183105 5 C s 42 0.164097 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512436D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261574 5 C s 42 0.240108 5 C s + 20 -0.185167 3 C s 11 0.155142 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835976D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208724 11 C s 29 0.192672 4 C s + 96 0.172066 11 C s 84 0.168348 10 O px + 85 -0.164706 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471520D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258323 13 O py 20 -0.174091 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.135721D-01 + MO Center= 1.1D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218192 7 C px 85 -0.181687 10 O py + 48 -0.170735 6 C px 11 0.152189 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914563D-01 + MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.194798 13 O py 85 -0.188631 10 O py + 58 -0.184794 7 C py 94 0.175380 11 C py + 48 0.153755 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.321783D-01 + MO Center= 1.4D-01, -1.0D+00, -7.8D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.196753 11 C py 22 0.194621 3 C py + 13 -0.185153 2 C py 85 -0.185355 10 O py + 124 -0.161307 17 H s 6 0.151305 1 C s + 48 0.150372 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099668D-01 + MO Center= 2.6D-01, -7.5D-01, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212879 8 O s 30 0.194625 4 C px + 57 -0.190871 7 C px 111 -0.168927 13 O px + 4 -0.164194 1 C py 12 0.158160 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985709D-01 + MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288207 12 C py 41 0.218473 5 C pz + 76 0.209905 9 O py 40 -0.198008 5 C py + 105 0.172001 12 C s 78 -0.166931 9 O s + 101 0.167253 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863678D-01 + MO Center= 4.4D-01, -2.7D-01, -5.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.204213 4 C px 51 0.163333 6 C s + 85 -0.159068 10 O py 97 -0.159155 11 C px + 126 0.158633 18 H s + + Vector 30 Occ=2.000000D+00 E=-4.733256D-01 + MO Center= 3.3D-01, 6.3D-01, 2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.274898 9 O s 77 0.240197 9 O pz + 113 -0.219915 13 O pz 51 0.161913 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709862D-01 + MO Center= -8.8D-01, -5.8D-01, 6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.249568 8 O s 84 0.230199 10 O px + 66 -0.199966 8 O px 87 0.195235 10 O s + 67 -0.184525 8 O py 31 -0.165394 4 C py + 65 0.153270 8 O s 92 -0.151376 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.599225D-01 + MO Center= -2.3D-01, 1.0D+00, 4.4D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222163 5 C px 102 0.200488 12 C px + 69 0.162284 8 O s 75 0.162649 9 O px + 86 -0.154292 10 O pz 95 -0.151450 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.536265D-01 + MO Center= -1.2D+00, 4.0D-02, 1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.280224 11 C pz 86 0.260363 10 O pz + 68 0.248202 8 O pz 90 0.165537 10 O pz + 99 0.157011 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501974D-01 + MO Center= 5.7D-01, -8.4D-01, -2.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230614 1 C py 12 0.222534 2 C px + 13 0.191052 2 C py 122 0.190743 16 H s + 3 0.170130 1 C px 49 -0.170188 6 C py + 120 -0.167505 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184801D-01 + MO Center= 4.5D-01, 2.7D+00, 1.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328695 5 C pz 130 0.259005 20 H s + 131 0.210740 20 H s 40 0.205989 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.089459D-01 + MO Center= 4.4D-01, 3.2D-02, 2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.275153 9 O pz 104 -0.198303 12 C pz + 113 0.191971 13 O pz 22 0.181528 3 C py + 81 0.153846 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037509D-01 + MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279353 10 O px 66 0.275798 8 O px + 53 -0.179739 6 C py 85 0.177076 10 O py + 87 0.177357 10 O s 97 0.170542 11 C px + 70 0.166722 8 O px 93 -0.158385 11 C px + 88 0.151683 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933767D-01 + MO Center= 7.4D-01, 4.0D-01, -1.6D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247766 13 O px 39 -0.235957 5 C px + 21 -0.221967 3 C px 30 0.202894 4 C px + 3 0.190338 1 C px 115 0.151432 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.832836D-01 + MO Center= 6.3D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216703 4 C py 4 0.195282 1 C py + 22 -0.189981 3 C py 23 0.168918 3 C pz + 13 -0.165321 2 C py 14 0.164712 2 C pz + 124 0.160198 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689097D-01 + MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.295215 9 O px 102 0.197688 12 C px + 79 0.187088 9 O px 57 -0.183310 7 C px + 30 -0.169957 4 C px 3 -0.163959 1 C px + 21 0.162491 3 C px 39 -0.156168 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638392D-01 + MO Center= 6.6D-01, -5.9D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.274662 13 O pz 117 0.188987 13 O pz + 5 -0.186029 1 C pz 32 -0.186787 4 C pz + 112 -0.170101 13 O py 49 -0.155988 6 C py + 77 0.152551 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.253149D-01 + MO Center= -1.7D+00, 1.4D-01, -5.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.435862 10 O pz 68 -0.374998 8 O pz + 90 0.342330 10 O pz 72 -0.264660 8 O pz + 111 0.189930 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.129653D-01 + MO Center= 3.8D-01, 8.1D-01, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.443142 13 O px 75 -0.344509 9 O px + 115 0.328182 13 O px 79 -0.244601 9 O px + 86 -0.195829 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885443D-01 + MO Center= -1.8D+00, -2.0D-01, 3.4D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.439097 8 O py 71 0.289811 8 O py + 66 -0.280227 8 O px 76 -0.263994 9 O py + 51 0.251132 6 C s 85 0.208312 10 O py + 98 0.202694 11 C py 89 0.200047 10 O py + 52 -0.173855 6 C px 87 -0.174562 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844721D-01 + MO Center= -1.3D-01, 9.9D-01, 7.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.488136 9 O py 80 0.316929 9 O py + 67 0.234716 8 O py 42 -0.203778 5 C s + 114 0.186819 13 O s 71 0.158336 8 O py + 107 0.154462 12 C py 66 -0.153245 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.735212D-01 + MO Center= 4.0D-01, -1.4D+00, -3.4D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317913 6 C pz 32 -0.289865 4 C pz + 14 -0.240388 2 C pz 54 0.233077 6 C pz + 5 0.231762 1 C pz 68 -0.220320 8 O pz + 36 -0.205964 4 C pz 18 -0.167983 2 C pz + 72 -0.161667 8 O pz 9 0.150347 1 C pz + + Vector 47 Occ=2.000000D+00 E=-2.608404D-01 + MO Center= 7.5D-01, -9.2D-01, -3.0D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292486 3 C pz 59 -0.287749 7 C pz + 113 0.245106 13 O pz 14 -0.220237 2 C pz + 27 0.211938 3 C pz 117 0.200326 13 O pz + 5 0.194876 1 C pz 63 -0.173888 7 C pz + 18 -0.167922 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.443107D-02 + MO Center= -4.1D-01, -1.1D+00, -1.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.332049 11 C pz 36 0.318002 4 C pz + 54 0.282080 6 C pz 32 0.275246 4 C pz + 68 -0.276069 8 O pz 72 -0.265841 8 O pz + 9 -0.250467 1 C pz 99 0.246914 11 C pz + 59 -0.231347 7 C pz 63 -0.226597 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.943522D-02 + MO Center= 7.9D-01, -7.1D-01, 6.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.382290 2 C pz 9 0.374586 1 C pz + 27 -0.342925 3 C pz 63 -0.308901 7 C pz + 59 -0.290931 7 C pz 14 0.289212 2 C pz + 5 0.283772 1 C pz 102 0.274982 12 C px + 23 -0.257158 3 C pz 106 0.243728 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.733293D-03 + MO Center= 5.7D-01, 1.2D+00, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.490355 12 C px 106 0.411072 12 C px + 79 -0.346888 9 O px 75 -0.342892 9 O px + 129 0.320642 19 H s 133 -0.292969 21 H s + 27 0.221919 3 C pz 63 0.222207 7 C pz + 15 0.215764 2 C s 111 -0.202180 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.936421D-02 + MO Center= -2.6D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.451049 4 C pz 95 -0.446307 11 C pz + 99 -0.430501 11 C pz 27 -0.328616 3 C pz + 54 0.318239 6 C pz 18 -0.310397 2 C pz + 32 0.289922 4 C pz 72 0.275616 8 O pz + 50 0.259410 6 C pz 68 0.253498 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.933774D-02 + MO Center= -2.5D+00, 1.1D+00, -1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327416 14 H s 87 -0.826551 10 O s + 96 0.507871 11 C s 52 0.439880 6 C px + 88 0.440582 10 O px 60 -0.376291 7 C s + 42 -0.361986 5 C s 129 0.354831 19 H s + 51 -0.276147 6 C s 84 0.274563 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.473609D-02 + MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965604 18 H s 123 0.823984 16 H s + 33 -0.802230 4 C s 125 0.736453 17 H s + 24 -0.664872 3 C s 42 0.555649 5 C s + 121 0.497666 15 H s 15 -0.479453 2 C s + 114 0.459541 13 O s 6 -0.438947 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109043D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115311 5 C s 133 -1.134593 21 H s + 131 -0.977265 20 H s 129 -0.812394 19 H s + 105 -0.642478 12 C s 114 0.454432 13 O s + 125 -0.408234 17 H s 123 -0.402427 16 H s + 119 0.355418 14 H s 127 -0.324637 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.281719D-01 + MO Center= 7.5D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.021039 17 H s 133 -0.798310 21 H s + 129 -0.756644 19 H s 24 -0.707693 3 C s + 45 -0.708183 5 C pz 114 -0.583018 13 O s + 131 0.544275 20 H s 42 0.502652 5 C s + 26 0.492773 3 C py 127 0.466356 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407938D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.270193 16 H s 24 1.010059 3 C s + 121 -0.958229 15 H s 15 -0.918650 2 C s + 125 -0.851619 17 H s 33 -0.653738 4 C s + 127 0.627889 18 H s 6 0.597525 1 C s + 7 -0.589864 1 C px 129 -0.522954 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.507147D-01 + MO Center= 4.5D-01, -6.6D-01, -1.9D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.755955 12 C s 131 -0.646594 20 H s + 54 0.515841 6 C pz 33 0.483162 4 C s + 44 0.477847 5 C py 127 -0.476818 18 H s + 9 -0.473228 1 C pz 27 0.420964 3 C pz + 36 -0.392732 4 C pz 18 0.367989 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.595035D-01 + MO Center= 6.6D-01, 1.2D+00, 5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.333140 20 H s 6 -0.788412 1 C s + 127 -0.773206 18 H s 133 -0.775036 21 H s + 121 0.706885 15 H s 96 0.636933 11 C s + 44 -0.614646 5 C py 45 -0.617521 5 C pz + 15 -0.579649 2 C s 33 0.543673 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672330D-01 + MO Center= 1.6D+00, 5.3D-02, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.373173 18 H s 123 -1.049502 16 H s + 129 1.022461 19 H s 16 0.921529 2 C px + 34 -0.901117 4 C px 33 -0.841634 4 C s + 43 0.834827 5 C px 6 0.771396 1 C s + 133 -0.751955 21 H s 125 -0.715919 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727915D-01 + MO Center= 8.3D-01, 1.7D+00, -4.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.179623 19 H s 133 -1.017768 21 H s + 43 0.927304 5 C px 123 0.914612 16 H s + 127 -0.696107 18 H s 16 -0.686764 2 C px + 125 0.618167 17 H s 62 0.561751 7 C py + 105 0.562031 12 C s 131 -0.564259 20 H s + + Vector 61 Occ=0.000000D+00 E= 1.836264D-01 + MO Center= -1.1D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.429325 15 H s 125 -1.118042 17 H s + 15 -1.057385 2 C s 60 0.997437 7 C s + 105 0.987666 12 C s 24 0.906507 3 C s + 8 0.780928 1 C py 26 -0.767674 3 C py + 7 0.691976 1 C px 35 0.672219 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147129D-01 + MO Center= -1.0D+00, -1.1D-01, -4.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.043943 11 C s 6 1.218883 1 C s + 105 1.019233 12 C s 52 0.871243 6 C px + 33 -0.799061 4 C s 121 -0.782116 15 H s + 51 -0.620821 6 C s 89 0.600782 10 O py + 87 -0.554117 10 O s 25 0.505555 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281252D-01 + MO Center= 1.1D-01, 1.4D+00, -2.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.021174 12 C s 42 -1.317630 5 C s + 44 1.028507 5 C py 96 -0.906635 11 C s + 24 -0.846017 3 C s 45 -0.732950 5 C pz + 107 0.712875 12 C py 60 -0.566729 7 C s + 15 0.562565 2 C s 116 -0.520798 13 O py + + Vector 64 Occ=0.000000D+00 E= 2.404451D-01 + MO Center= 1.3D-01, -7.8D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165926 7 C s 33 -1.054122 4 C s + 51 -1.005087 6 C s 16 0.985457 2 C px + 26 0.955575 3 C py 125 0.839005 17 H s + 62 -0.720806 7 C py 17 -0.686199 2 C py + 98 -0.673642 11 C py 69 -0.615431 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688820D-01 + MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.557784 12 C py 42 -1.437267 5 C s + 44 1.010558 5 C py 6 0.741783 1 C s + 53 0.738694 6 C py 78 0.700341 9 O s + 24 0.681645 3 C s 8 0.669758 1 C py + 45 -0.630147 5 C pz 123 0.601391 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805740D-01 + MO Center= 1.9D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985374 4 C s 6 -1.475882 1 C s + 25 -1.403137 3 C px 96 1.117355 11 C s + 17 1.006839 2 C py 34 -0.983286 4 C px + 69 -0.885621 8 O s 97 -0.861400 11 C px + 51 0.798963 6 C s 7 -0.619798 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124233D-01 + MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.278019 3 C s 108 1.536057 12 C pz + 78 -1.341269 9 O s 7 -1.257078 1 C px + 53 1.121595 6 C py 8 1.101589 1 C py + 26 0.997096 3 C py 34 0.904193 4 C px + 35 0.872708 4 C py 60 -0.854031 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161099D-01 + MO Center= 7.4D-01, -1.2D+00, -3.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.506424 2 C s 35 -1.553799 4 C py + 6 1.216074 1 C s 24 -1.178017 3 C s + 97 -1.141429 11 C px 16 -0.996618 2 C px + 61 -0.998138 7 C px 52 -0.951876 6 C px + 51 -0.913236 6 C s 8 0.881392 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.371588D-01 + MO Center= 3.8D-01, 3.0D-01, 2.1D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.195336 7 C s 108 1.912954 12 C pz + 8 -1.518594 1 C py 53 -1.520640 6 C py + 51 1.493325 6 C s 78 -1.300249 9 O s + 6 -1.103380 1 C s 24 -1.009136 3 C s + 116 0.895225 13 O py 17 -0.872315 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593626D-01 + MO Center= -3.4D-01, -7.0D-01, -9.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.923110 6 C s 97 -1.986624 11 C px + 33 -1.678433 4 C s 52 -1.491922 6 C px + 17 -1.456666 2 C py 96 -1.428881 11 C s + 61 1.132779 7 C px 53 0.839510 6 C py + 35 -0.677678 4 C py 60 0.664053 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.936912D-01 + MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268343 1 C s 60 -2.184385 7 C s + 25 1.984142 3 C px 51 1.992672 6 C s + 98 -1.364167 11 C py 69 -1.297486 8 O s + 35 1.281302 4 C py 52 1.260536 6 C px + 61 1.185371 7 C px 15 -1.068750 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.914165D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.465341 1 C s 53 2.352158 6 C py + 15 -2.301977 2 C s 24 -2.021069 3 C s + 33 1.999044 4 C s 8 1.754736 1 C py + 16 1.699989 2 C px 34 -1.682558 4 C px + 62 -1.650111 7 C py 26 -1.500514 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994200D-01 + MO Center= 3.6D-01, -5.3D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.168702 6 C py 6 2.038604 1 C s + 15 -1.876431 2 C s 24 -1.692402 3 C s + 8 1.679189 1 C py 61 1.663738 7 C px + 34 -1.639994 4 C px 33 1.578580 4 C s + 16 1.499447 2 C px 26 -1.332417 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.127713D-01 + MO Center= 2.2D-01, 1.8D-01, 1.7D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.535450 6 C px 6 -1.342665 1 C s + 33 -1.311886 4 C s 60 -1.221059 7 C s + 15 1.211990 2 C s 7 -1.202431 1 C px + 24 1.175363 3 C s 35 -1.155323 4 C py + 62 1.060717 7 C py 61 0.918443 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02237233 y = -0.01680215 z = 0.08078632 + + moments of inertia (a.u.) + ------------------ + 2476.047369159810 68.164340553455 54.343349839842 + 68.164340553455 1593.995011414087 -45.819838789477 + 54.343349839842 -45.819838789477 3673.182605980046 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.657421 -0.527664 -0.527664 1.712750 + 1 0 1 0 0.245095 -0.414125 -0.414125 1.073344 + 1 0 0 1 -0.764455 -3.305906 -3.305906 5.847357 + + 2 2 0 0 -51.978484 -401.480797 -401.480797 750.983110 + 2 1 1 0 -6.601405 20.870847 20.870847 -48.343098 + 2 1 0 1 -0.002081 15.876609 15.876609 -31.755298 + 2 0 2 0 -44.774310 -660.325370 -660.325370 1275.876430 + 2 0 1 1 -2.978354 -6.879511 -6.879511 10.780669 + 2 0 0 2 -60.302829 -82.428435 -82.428435 104.554041 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-7.7D-06 hess= 1.3D-06 energy= -648.495630 mode=downhill + new step= 2.89 predicted energy= -648.495635 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32999980 -2.30991256 0.20981895 + 2 C 6.0000 1.98344522 -0.87317612 -0.37610432 + 3 C 6.0000 0.89652735 -2.96743157 0.16692601 + 4 C 6.0000 2.05919987 -2.24619512 -0.13343132 + 5 C 6.0000 0.44659421 3.47805729 -0.27996945 + 6 C 6.0000 -0.43280791 -0.92576693 -0.03850262 + 7 C 6.0000 0.75193456 -0.21843102 -0.32476543 + 8 O 8.0000 -2.81632233 -1.02903926 0.26616258 + 9 O 8.0000 0.46546300 1.84632186 1.54142608 + 10 O 8.0000 -1.90304987 0.98185466 -0.27186984 + 11 C 6.0000 -1.80124156 -0.36525981 0.00944503 + 12 C 6.0000 0.54211078 2.12423986 0.35140272 + 13 O 8.0000 0.76562545 1.15486390 -0.64381202 + 14 H 1.0000 -2.84608323 1.24612461 -0.20316199 + 15 H 1.0000 -1.24335111 -2.84836739 0.43324518 + 16 H 1.0000 2.86704754 -0.29146016 -0.60837579 + 17 H 1.0000 0.94770099 -4.03242419 0.36289577 + 18 H 1.0000 3.01986215 -2.74840011 -0.17419094 + 19 H 1.0000 -0.39094402 3.48737201 -0.98378282 + 20 H 1.0000 0.29832882 4.23298247 0.49209368 + 21 H 1.0000 1.35556797 3.69827647 -0.84836522 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.2598701761 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.5050449310 1.0447484958 5.8856076597 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1303.1 + Time prior to 1st pass: 1303.1 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.955D+06 #integrals = 2.208D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954330230 -1.43D+03 2.88D-04 7.13D-04 1321.7 + d= 0,ls=0.0,diis 2 -648.4956319555 -1.99D-04 5.19D-05 1.15D-05 1328.1 + d= 0,ls=0.0,diis 3 -648.4956325450 -5.90D-07 2.99D-05 2.15D-05 1334.6 + d= 0,ls=0.0,diis 4 -648.4956346198 -2.07D-06 8.80D-06 1.57D-06 1341.1 + d= 0,ls=0.0,diis 5 -648.4956347479 -1.28D-07 3.70D-06 3.06D-07 1347.5 + + + Total DFT energy = -648.495634747928 + One electron energy = -2427.858201442625 + Coulomb energy = 1087.224354319940 + Exchange-Corr. energy = -86.121657801347 + Nuclear repulsion energy = 778.259870176104 + + Numeric. integr. density = 93.999970120407 + + Total iterative time = 44.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019852D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123245D+00 + MO Center= -1.6D+00, 4.5D-01, -3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327642 10 O s 83 0.305339 10 O s + 92 0.214036 11 C s 65 0.203492 8 O s + 69 0.186973 8 O s 114 0.183605 13 O s + 110 0.151317 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113727D+00 + MO Center= 3.2D-02, 1.2D+00, 1.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327082 13 O s 110 0.290749 13 O s + 74 0.219975 9 O s 78 0.214194 9 O s + 101 0.208775 12 C s 87 -0.163728 10 O s + 83 -0.151590 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039810D+00 + MO Center= 5.7D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.354613 13 O s 74 -0.349165 9 O s + 78 -0.345272 9 O s 110 0.281296 13 O s + 104 -0.217711 12 C pz 73 0.158075 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030273D+00 + MO Center= -2.3D+00, -2.1D-01, 3.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377215 8 O s 65 0.351241 8 O s + 87 -0.351565 10 O s 83 -0.296836 10 O s + 94 -0.184204 11 C py 64 -0.160918 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.820744D-01 + MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201696 6 C s 2 0.179684 1 C s + 56 0.172433 7 C s 11 0.169249 2 C s + 20 0.166993 3 C s 29 0.167640 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919205D-01 + MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226817 4 C s 47 -0.222534 6 C s + 20 0.167005 3 C s 33 0.161894 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.858802D-01 + MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195069 1 C s 11 -0.191070 2 C s + 38 0.182293 5 C s 42 0.163460 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512536D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261489 5 C s 42 0.240073 5 C s + 20 -0.185252 3 C s 11 0.155235 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835710D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208785 11 C s 29 0.192638 4 C s + 96 0.172017 11 C s 84 0.168848 10 O px + 85 -0.164676 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.469934D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258434 13 O py 20 -0.174039 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136899D-01 + MO Center= 1.1D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218389 7 C px 85 -0.181129 10 O py + 48 -0.170658 6 C px 11 0.152445 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913545D-01 + MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.194591 13 O py 85 -0.188117 10 O py + 58 -0.184893 7 C py 94 0.175272 11 C py + 48 0.154124 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320637D-01 + MO Center= 1.4D-01, -1.0D+00, -7.5D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.196049 11 C py 22 0.194574 3 C py + 13 -0.184983 2 C py 85 -0.184587 10 O py + 124 -0.161359 17 H s 6 0.151527 1 C s + 48 0.150247 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.098936D-01 + MO Center= 2.7D-01, -7.6D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.212136 8 O s 30 0.194960 4 C px + 57 -0.191177 7 C px 111 -0.168804 13 O px + 4 -0.164268 1 C py 12 0.158641 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.986153D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287840 12 C py 41 0.218031 5 C pz + 76 0.210422 9 O py 40 -0.198460 5 C py + 105 0.171848 12 C s 78 -0.167179 9 O s + 101 0.167245 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863568D-01 + MO Center= 4.4D-01, -2.5D-01, -5.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203536 4 C px 51 0.162550 6 C s + 85 -0.158584 10 O py 97 -0.158801 11 C px + 126 0.158031 18 H s 102 0.151189 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731530D-01 + MO Center= 3.5D-01, 6.7D-01, 2.4D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.279691 9 O s 77 0.245067 9 O pz + 113 -0.221957 13 O pz 51 0.161298 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709267D-01 + MO Center= -9.1D-01, -6.1D-01, 5.4D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251853 8 O s 84 0.233923 10 O px + 66 -0.200016 8 O px 87 0.197794 10 O s + 67 -0.186624 8 O py 31 -0.165351 4 C py + 65 0.154401 8 O s 92 -0.152435 11 C s + 21 0.151256 3 C px + + Vector 32 Occ=2.000000D+00 E=-4.600558D-01 + MO Center= -2.3D-01, 1.0D+00, 4.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222214 5 C px 102 0.199455 12 C px + 75 0.163426 9 O px 69 0.162468 8 O s + 86 -0.155359 10 O pz 95 -0.151122 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.535582D-01 + MO Center= -1.2D+00, 3.9D-02, 1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.279431 11 C pz 86 0.259539 10 O pz + 68 0.247927 8 O pz 90 0.165066 10 O pz + 99 0.156569 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501397D-01 + MO Center= 5.7D-01, -8.4D-01, -2.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230225 1 C py 12 0.221913 2 C px + 13 0.190452 2 C py 122 0.190488 16 H s + 49 -0.170100 6 C py 3 0.169010 1 C px + 120 -0.167060 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.184650D-01 + MO Center= 4.5D-01, 2.7D+00, 2.3D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.329017 5 C pz 130 0.258809 20 H s + 131 0.210627 20 H s 40 0.204688 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.088754D-01 + MO Center= 4.5D-01, 3.0D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274211 9 O pz 104 -0.197596 12 C pz + 113 0.193777 13 O pz 22 0.183025 3 C py + 81 0.153284 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037380D-01 + MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279474 10 O px 66 0.277046 8 O px + 53 -0.179147 6 C py 85 0.178039 10 O py + 87 0.177275 10 O s 97 0.171527 11 C px + 70 0.167480 8 O px 93 -0.158288 11 C px + 51 -0.151554 6 C s 88 0.151628 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.932884D-01 + MO Center= 7.4D-01, 4.0D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247584 13 O px 39 -0.234862 5 C px + 21 -0.221893 3 C px 30 0.202950 4 C px + 3 0.189937 1 C px 115 0.151240 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.833791D-01 + MO Center= 6.3D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216708 4 C py 4 0.195759 1 C py + 22 -0.189864 3 C py 23 0.169044 3 C pz + 13 -0.165237 2 C py 14 0.164306 2 C pz + 124 0.160459 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689610D-01 + MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.294617 9 O px 102 0.197404 12 C px + 79 0.186670 9 O px 57 -0.182466 7 C px + 30 -0.170205 4 C px 3 -0.164518 1 C px + 21 0.161801 3 C px 39 -0.155405 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.636755D-01 + MO Center= 6.5D-01, -6.0D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.274003 13 O pz 117 0.188595 13 O pz + 5 -0.186160 1 C pz 32 -0.186738 4 C pz + 112 -0.170912 13 O py 49 -0.157608 6 C py + 77 0.151465 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252500D-01 + MO Center= -1.7D+00, 1.5D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.433339 10 O pz 68 -0.373806 8 O pz + 90 0.340399 10 O pz 72 -0.263792 8 O pz + 111 0.193278 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.131225D-01 + MO Center= 3.6D-01, 8.0D-01, 1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.440480 13 O px 75 -0.343325 9 O px + 115 0.326102 13 O px 79 -0.243625 9 O px + 86 -0.198692 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885152D-01 + MO Center= -1.8D+00, -1.8D-01, 3.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435782 8 O py 71 0.287550 8 O py + 66 -0.279072 8 O px 76 -0.269273 9 O py + 51 0.250257 6 C s 85 0.206587 10 O py + 98 0.201488 11 C py 89 0.198466 10 O py + 80 -0.173670 9 O py 87 -0.173680 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844588D-01 + MO Center= -1.6D-01, 9.7D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.484419 9 O py 80 0.314568 9 O py + 67 0.239453 8 O py 42 -0.202680 5 C s + 114 0.184604 13 O s 71 0.161556 8 O py + 66 -0.156213 8 O px 107 0.152907 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733926D-01 + MO Center= 4.0D-01, -1.4D+00, -3.0D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317976 6 C pz 32 -0.289534 4 C pz + 14 -0.238662 2 C pz 54 0.232758 6 C pz + 5 0.230474 1 C pz 68 -0.220080 8 O pz + 36 -0.205743 4 C pz 18 -0.166797 2 C pz + 72 -0.161449 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.607608D-01 + MO Center= 7.5D-01, -9.2D-01, -3.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292101 3 C pz 59 -0.287603 7 C pz + 113 0.244979 13 O pz 14 -0.220973 2 C pz + 27 0.211715 3 C pz 117 0.200087 13 O pz + 5 0.195259 1 C pz 63 -0.173633 7 C pz + 18 -0.168551 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.437115D-02 + MO Center= -4.1D-01, -1.1D+00, -1.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.331157 11 C pz 36 0.317647 4 C pz + 54 0.281660 6 C pz 32 0.274908 4 C pz + 68 -0.275334 8 O pz 72 -0.265082 8 O pz + 9 -0.250841 1 C pz 99 0.246410 11 C pz + 59 -0.230906 7 C pz 63 -0.226447 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.945281D-02 + MO Center= 7.9D-01, -6.9D-01, 6.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.381768 2 C pz 9 0.373285 1 C pz + 27 -0.340823 3 C pz 63 -0.307196 7 C pz + 14 0.288722 2 C pz 59 -0.289528 7 C pz + 5 0.282906 1 C pz 102 0.277720 12 C px + 23 -0.255641 3 C pz 106 0.246334 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.445715D-03 + MO Center= 5.7D-01, 1.2D+00, 3.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.488127 12 C px 106 0.409638 12 C px + 79 -0.345610 9 O px 75 -0.341499 9 O px + 129 0.321485 19 H s 133 -0.291055 21 H s + 27 0.223843 3 C pz 63 0.224773 7 C pz + 15 0.215854 2 C s 111 -0.202143 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.934469D-02 + MO Center= -2.6D-01, -1.2D+00, -2.0D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449827 4 C pz 95 -0.445051 11 C pz + 99 -0.429411 11 C pz 27 -0.328127 3 C pz + 54 0.319097 6 C pz 18 -0.309778 2 C pz + 32 0.289282 4 C pz 72 0.274952 8 O pz + 50 0.259213 6 C pz 68 0.253003 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.929500D-02 + MO Center= -2.5D+00, 1.1D+00, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327378 14 H s 87 -0.826415 10 O s + 96 0.507151 11 C s 52 0.440115 6 C px + 88 0.441091 10 O px 60 -0.375739 7 C s + 42 -0.361013 5 C s 129 0.354046 19 H s + 51 -0.275179 6 C s 84 0.274974 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.472618D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964151 18 H s 123 0.822976 16 H s + 33 -0.801455 4 C s 125 0.735222 17 H s + 24 -0.664352 3 C s 42 0.557266 5 C s + 121 0.497984 15 H s 15 -0.479057 2 C s + 114 0.460562 13 O s 6 -0.438524 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.108513D-01 + MO Center= 6.1D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115650 5 C s 133 -1.130634 21 H s + 131 -0.976501 20 H s 129 -0.817666 19 H s + 105 -0.642088 12 C s 114 0.454248 13 O s + 125 -0.410435 17 H s 123 -0.402886 16 H s + 119 0.353848 14 H s 127 -0.326358 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280921D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.020013 17 H s 133 -0.801996 21 H s + 129 -0.753867 19 H s 24 -0.706687 3 C s + 45 -0.706451 5 C pz 114 -0.581803 13 O s + 131 0.540288 20 H s 42 0.505556 5 C s + 26 0.492344 3 C py 127 0.468252 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408242D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.270873 16 H s 24 1.010814 3 C s + 121 -0.959351 15 H s 15 -0.918381 2 C s + 125 -0.850885 17 H s 33 -0.656101 4 C s + 127 0.628758 18 H s 6 0.596267 1 C s + 7 -0.591151 1 C px 129 -0.518652 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.508809D-01 + MO Center= 4.5D-01, -5.9D-01, -1.3D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761002 12 C s 131 -0.684998 20 H s + 54 0.512493 6 C pz 44 0.494042 5 C py + 33 0.481507 4 C s 9 -0.470037 1 C pz + 127 -0.468644 18 H s 27 0.417448 3 C pz + 36 -0.390929 4 C pz 18 0.365296 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594553D-01 + MO Center= 6.7D-01, 1.2D+00, 5.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.311910 20 H s 6 -0.802740 1 C s + 127 -0.794193 18 H s 133 -0.771353 21 H s + 121 0.715315 15 H s 96 0.642964 11 C s + 45 -0.611882 5 C pz 44 -0.598271 5 C py + 15 -0.587310 2 C s 33 0.561836 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672593D-01 + MO Center= 1.6D+00, 1.2D-01, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.357454 18 H s 123 -1.038038 16 H s + 129 1.036606 19 H s 16 0.913694 2 C px + 34 -0.892638 4 C px 43 0.848464 5 C px + 33 -0.827628 4 C s 133 -0.769618 21 H s + 6 0.759618 1 C s 125 -0.713659 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.728075D-01 + MO Center= 8.5D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.167614 19 H s 133 -1.007794 21 H s + 123 0.923406 16 H s 43 0.918261 5 C px + 127 -0.703308 18 H s 16 -0.694644 2 C px + 125 0.623970 17 H s 131 -0.574637 20 H s + 62 0.568159 7 C py 105 0.563574 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.837278D-01 + MO Center= 2.1D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421747 15 H s 125 -1.119465 17 H s + 15 -1.055828 2 C s 60 0.999288 7 C s + 105 0.992166 12 C s 24 0.907044 3 C s + 8 0.780100 1 C py 26 -0.768876 3 C py + 7 0.687621 1 C px 35 0.673782 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.146814D-01 + MO Center= -9.9D-01, -8.8D-02, -6.1D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.030790 11 C s 6 1.215444 1 C s + 105 1.056413 12 C s 52 0.871160 6 C px + 33 -0.798826 4 C s 121 -0.788624 15 H s + 51 -0.614919 6 C s 89 0.591659 10 O py + 87 -0.547346 10 O s 25 0.505786 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281802D-01 + MO Center= 8.4D-02, 1.4D+00, -1.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.001604 12 C s 42 -1.307918 5 C s + 44 1.019867 5 C py 96 -0.949619 11 C s + 24 -0.847394 3 C s 45 -0.722874 5 C pz + 107 0.706583 12 C py 60 -0.574402 7 C s + 15 0.556302 2 C s 51 0.534024 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.403579D-01 + MO Center= 1.2D-01, -7.7D-01, -8.7D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.165369 7 C s 33 -1.039277 4 C s + 51 -0.997732 6 C s 16 0.986850 2 C px + 26 0.950234 3 C py 125 0.838179 17 H s + 62 -0.723636 7 C py 17 -0.676400 2 C py + 98 -0.675459 11 C py 69 -0.610399 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689232D-01 + MO Center= 4.2D-01, 1.2D+00, 7.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.562811 12 C py 42 -1.439857 5 C s + 44 1.013529 5 C py 6 0.743542 1 C s + 53 0.738147 6 C py 78 0.698507 9 O s + 24 0.680017 3 C s 8 0.671123 1 C py + 45 -0.631313 5 C pz 123 0.599596 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.805697D-01 + MO Center= 1.9D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985789 4 C s 6 -1.474189 1 C s + 25 -1.402148 3 C px 96 1.119245 11 C s + 17 1.008416 2 C py 34 -0.981554 4 C px + 69 -0.885540 8 O s 97 -0.861197 11 C px + 51 0.795648 6 C s 7 -0.618266 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124462D-01 + MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.279226 3 C s 108 1.536617 12 C pz + 78 -1.343742 9 O s 7 -1.255527 1 C px + 53 1.120549 6 C py 8 1.095453 1 C py + 26 1.000014 3 C py 34 0.905335 4 C px + 35 0.871184 4 C py 60 -0.840830 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.161181D-01 + MO Center= 7.4D-01, -1.2D+00, -2.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.502610 2 C s 35 -1.554534 4 C py + 6 1.207076 1 C s 24 -1.177558 3 C s + 97 -1.137624 11 C px 16 -0.991465 2 C px + 61 -0.992248 7 C px 52 -0.950776 6 C px + 51 -0.901871 6 C s 69 -0.882931 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.372189D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.198701 7 C s 108 1.903824 12 C pz + 8 -1.525801 1 C py 51 1.515595 6 C s + 53 -1.520725 6 C py 78 -1.294397 9 O s + 6 -1.111541 1 C s 24 -1.007115 3 C s + 116 0.892680 13 O py 17 -0.882875 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.591346D-01 + MO Center= -3.4D-01, -7.0D-01, -9.0D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.914719 6 C s 97 -1.986523 11 C px + 33 -1.678022 4 C s 52 -1.485535 6 C px + 17 -1.456702 2 C py 96 -1.416353 11 C s + 61 1.132204 7 C px 53 0.836025 6 C py + 35 -0.680057 4 C py 60 0.662541 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.939329D-01 + MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.264856 1 C s 60 -2.177500 7 C s + 25 1.987269 3 C px 51 1.994110 6 C s + 98 -1.360047 11 C py 69 -1.294807 8 O s + 35 1.284200 4 C py 52 1.256763 6 C px + 61 1.182805 7 C px 15 -1.073089 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.915798D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.461034 1 C s 53 2.349421 6 C py + 15 -2.303451 2 C s 24 -2.020423 3 C s + 33 1.999020 4 C s 8 1.751480 1 C py + 16 1.700794 2 C px 34 -1.679685 4 C px + 62 -1.652849 7 C py 26 -1.498120 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.994996D-01 + MO Center= 3.7D-01, -5.3D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.168765 6 C py 6 2.053658 1 C s + 15 -1.894780 2 C s 24 -1.706992 3 C s + 8 1.678848 1 C py 34 -1.646970 4 C px + 61 1.653281 7 C px 33 1.597396 4 C s + 16 1.507166 2 C px 26 -1.342562 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125166D-01 + MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.520125 6 C px 6 -1.304442 1 C s + 33 -1.283784 4 C s 60 -1.203088 7 C s + 7 -1.184682 1 C px 15 1.178478 2 C s + 24 1.147133 3 C s 35 -1.144891 4 C py + 62 1.041889 7 C py 61 0.930751 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 4 0 2020 2020 + data(b): 2.65e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02483503 y = -0.01712900 z = 0.08126216 + + moments of inertia (a.u.) + ------------------ + 2475.088275220921 70.175069640024 57.061248415350 + 70.175069640024 1594.625242501425 -44.648759037766 + 57.061248415350 -44.648759037766 3671.121156870051 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.664125 -0.420460 -0.420460 1.505045 + 1 0 1 0 0.248448 -0.398150 -0.398150 1.044748 + 1 0 0 1 -0.770340 -3.327974 -3.327974 5.885608 + + 2 2 0 0 -51.948869 -401.431401 -401.431401 750.913933 + 2 1 1 0 -6.572147 21.355844 21.355844 -49.283834 + 2 1 0 1 0.089446 16.620164 16.620164 -33.150882 + 2 0 2 0 -44.760463 -659.862743 -659.862743 1274.965023 + 2 0 1 1 -2.956885 -6.579687 -6.579687 10.202489 + 2 0 0 2 -60.300944 -82.668578 -82.668578 105.036213 + + + Parallel integral file used 506 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623609 -4.365102 0.396500 0.000118 0.000188 -0.000071 + 2 C 3.748168 -1.650064 -0.710734 -0.000053 0.000486 -0.000126 + 3 C 1.694191 -5.607633 0.315444 -0.000154 -0.000225 0.000066 + 4 C 3.891324 -4.244693 -0.252149 0.000085 -0.000108 0.000039 + 5 C 0.843941 6.572575 -0.529066 -0.000016 0.000131 0.000184 + 6 C -0.817888 -1.749446 -0.072759 0.000460 0.000532 0.000139 + 7 C 1.420950 -0.412775 -0.613718 -0.000042 -0.000763 -0.000124 + 8 O -5.322077 -1.944602 0.502974 -0.000109 -0.000104 -0.000114 + 9 O 0.879598 3.489042 2.912873 0.000159 -0.000004 -0.000536 + 10 O -3.596243 1.855436 -0.513760 -0.000075 0.000011 0.000175 + 11 C -3.403853 -0.690241 0.017849 -0.000366 0.000082 -0.000071 + 12 C 1.024441 4.014231 0.664055 -0.000028 0.000225 0.000593 + 13 O 1.446822 2.182376 -1.216628 -0.000148 0.000101 -0.000011 + 14 H -5.378317 2.354834 -0.383920 0.000111 -0.000027 -0.000081 + 15 H -2.349593 -5.382634 0.818715 0.000052 -0.000193 0.000066 + 16 H 5.417934 -0.550780 -1.149664 -0.000023 -0.000096 -0.000029 + 17 H 1.790895 -7.620177 0.685774 0.000059 0.000074 0.000037 + 18 H 5.706712 -5.193723 -0.329173 -0.000075 -0.000110 0.000008 + 19 H -0.738777 6.590178 -1.859080 0.000222 -0.000125 -0.000176 + 20 H 0.563760 7.999177 0.929922 -0.000082 -0.000043 0.000053 + 21 H 2.561652 6.988729 -1.603178 -0.000094 -0.000033 -0.000020 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.53 | + ---------------------------------------- + | WALL | 0.07 | 17.53 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -648.49563475 -1.1D-05 0.00053 0.00010 0.01408 0.04767 1397.8 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39231 -0.00008 + 2 Stretch 1 6 1.41000 0.00017 + 3 Stretch 1 15 1.08354 0.00007 + 4 Stretch 2 4 1.39636 0.00023 + 5 Stretch 2 7 1.39569 -0.00007 + 6 Stretch 2 16 1.08310 -0.00006 + 7 Stretch 3 4 1.40079 -0.00006 + 8 Stretch 3 17 1.08408 -0.00006 + 9 Stretch 4 18 1.08478 -0.00002 + 10 Stretch 5 12 1.49686 -0.00008 + 11 Stretch 5 19 1.09403 -0.00006 + 12 Stretch 5 20 1.08994 0.00002 + 13 Stretch 5 21 1.09444 -0.00007 + 14 Stretch 6 7 1.40921 -0.00016 + 15 Stretch 6 11 1.47955 0.00039 + 16 Stretch 7 13 1.40993 0.00023 + 17 Stretch 8 11 1.23972 0.00012 + 18 Stretch 9 12 1.22445 -0.00053 + 19 Stretch 10 11 1.37993 -0.00004 + 20 Stretch 10 14 0.98177 -0.00012 + 21 Stretch 12 13 1.40716 0.00014 + 22 Bend 1 3 4 119.64573 -0.00004 + 23 Bend 1 3 17 119.99658 0.00005 + 24 Bend 1 6 7 117.85332 -0.00006 + 25 Bend 1 6 11 115.69751 -0.00008 + 26 Bend 2 4 3 119.90140 -0.00003 + 27 Bend 2 4 18 119.78413 0.00009 + 28 Bend 2 7 6 120.91866 0.00010 + 29 Bend 2 7 13 116.10625 -0.00004 + 30 Bend 3 1 6 121.49314 0.00008 + 31 Bend 3 1 15 120.94625 -0.00014 + 32 Bend 3 4 18 120.31390 -0.00005 + 33 Bend 4 2 7 120.18256 -0.00004 + 34 Bend 4 2 16 121.40744 -0.00001 + 35 Bend 4 3 17 120.35750 -0.00001 + 36 Bend 5 12 9 127.67860 0.00008 + 37 Bend 5 12 13 109.56505 0.00002 + 38 Bend 6 1 15 117.56031 0.00007 + 39 Bend 6 7 13 122.88964 -0.00006 + 40 Bend 6 11 8 124.13728 0.00001 + 41 Bend 6 11 10 115.55995 -0.00003 + 42 Bend 7 2 16 118.40994 0.00006 + 43 Bend 7 6 11 126.44157 0.00014 + 44 Bend 7 13 12 120.62410 -0.00006 + 45 Bend 8 11 10 120.29815 0.00002 + 46 Bend 9 12 13 122.74836 -0.00010 + 47 Bend 11 10 14 108.62512 0.00002 + 48 Bend 12 5 19 109.14154 -0.00004 + 49 Bend 12 5 20 109.65401 -0.00002 + 50 Bend 12 5 21 110.36812 0.00000 + 51 Bend 19 5 20 110.22217 0.00007 + 52 Bend 19 5 21 107.45747 -0.00006 + 53 Bend 20 5 21 109.96774 0.00004 + 54 Torsion 1 3 4 2 0.55422 0.00002 + 55 Torsion 1 3 4 18 -179.72058 0.00002 + 56 Torsion 1 6 7 2 0.76719 0.00002 + 57 Torsion 1 6 7 13 177.27361 0.00004 + 58 Torsion 1 6 11 8 1.00920 -0.00006 + 59 Torsion 1 6 11 10 -178.20868 -0.00003 + 60 Torsion 2 4 3 17 -179.60353 0.00001 + 61 Torsion 2 7 6 11 -178.18210 0.00006 + 62 Torsion 2 7 13 12 -110.07062 0.00003 + 63 Torsion 3 1 6 7 -0.43123 0.00001 + 64 Torsion 3 1 6 11 178.63075 -0.00003 + 65 Torsion 3 4 2 7 -0.22214 0.00001 + 66 Torsion 3 4 2 16 179.86743 -0.00000 + 67 Torsion 4 2 7 6 -0.45169 -0.00003 + 68 Torsion 4 2 7 13 -177.18502 -0.00005 + 69 Torsion 4 3 1 6 -0.22200 -0.00003 + 70 Torsion 4 3 1 15 179.57463 -0.00001 + 71 Torsion 5 12 13 7 -173.22275 0.00002 + 72 Torsion 6 1 3 17 179.93517 -0.00002 + 73 Torsion 6 7 2 16 179.46141 -0.00002 + 74 Torsion 6 7 13 12 73.26685 -0.00000 + 75 Torsion 6 11 10 14 -179.45989 -0.00005 + 76 Torsion 7 2 4 18 -179.94880 0.00001 + 77 Torsion 7 6 1 15 179.76552 -0.00001 + 78 Torsion 7 6 11 8 179.97826 -0.00010 + 79 Torsion 7 6 11 10 0.76038 -0.00007 + 80 Torsion 7 13 12 9 7.73299 -0.00002 + 81 Torsion 8 11 10 14 1.28987 -0.00002 + 82 Torsion 9 12 5 19 -120.44102 -0.00009 + 83 Torsion 9 12 5 20 0.38876 -0.00004 + 84 Torsion 9 12 5 21 121.68055 0.00001 + 85 Torsion 11 6 1 15 -1.17250 -0.00004 + 86 Torsion 11 6 7 13 -1.67569 0.00008 + 87 Torsion 13 7 2 16 2.72807 -0.00004 + 88 Torsion 13 12 5 19 60.57463 -0.00012 + 89 Torsion 13 12 5 20 -178.59560 -0.00007 + 90 Torsion 13 12 5 21 -57.30381 -0.00002 + 91 Torsion 15 1 3 17 -0.26820 -0.00001 + 92 Torsion 16 2 4 18 0.14077 -0.00000 + 93 Torsion 17 3 4 18 0.12167 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1379.5 + Time prior to 1st pass: 1379.5 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.956D+06 #integrals = 2.208D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66287 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956120834 -1.43D+03 1.05D-04 9.94D-05 1398.1 + d= 0,ls=0.0,diis 2 -648.4956390146 -2.69D-05 2.37D-05 2.54D-06 1404.6 + d= 0,ls=0.0,diis 3 -648.4956387084 3.06D-07 1.45D-05 7.61D-06 1411.0 + d= 0,ls=0.0,diis 4 -648.4956394372 -7.29D-07 3.90D-06 2.55D-07 1417.6 + + + Total DFT energy = -648.495639437179 + One electron energy = -2427.951986738540 + Coulomb energy = 1087.271618507691 + Exchange-Corr. energy = -86.121634664092 + Nuclear repulsion energy = 778.306363457762 + + Numeric. integr. density = 93.999969711703 + + Total iterative time = 38.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019850D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123216D+00 + MO Center= -1.6D+00, 4.5D-01, -3.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327015 10 O s 83 0.304712 10 O s + 92 0.213811 11 C s 65 0.203352 8 O s + 69 0.186898 8 O s 114 0.184878 13 O s + 110 0.152410 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113695D+00 + MO Center= 2.4D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.327497 13 O s 110 0.291041 13 O s + 74 0.218856 9 O s 78 0.213144 9 O s + 101 0.208205 12 C s 87 -0.164469 10 O s + 83 -0.152316 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039785D+00 + MO Center= 5.6D-01, 1.5D+00, 5.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353709 13 O s 74 -0.349823 9 O s + 78 -0.346003 9 O s 110 0.280499 13 O s + 104 -0.217687 12 C pz 73 0.158378 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030209D+00 + MO Center= -2.3D+00, -2.1D-01, 3.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377070 8 O s 65 0.351116 8 O s + 87 -0.351909 10 O s 83 -0.297114 10 O s + 94 -0.184139 11 C py 64 -0.160861 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.820929D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201628 6 C s 2 0.179637 1 C s + 56 0.172413 7 C s 11 0.169327 2 C s + 20 0.166993 3 C s 29 0.167732 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919504D-01 + MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227004 4 C s 47 -0.222873 6 C s + 20 0.166700 3 C s 33 0.161990 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.859265D-01 + MO Center= 5.4D-01, 1.4D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195096 1 C s 11 -0.190840 2 C s + 38 0.182267 5 C s 42 0.163453 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512320D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261644 5 C s 42 0.240239 5 C s + 20 -0.185179 3 C s 11 0.155095 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836095D-01 + MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208568 11 C s 29 0.192665 4 C s + 96 0.171822 11 C s 84 0.168562 10 O px + 85 -0.164283 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.470534D-01 + MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258460 13 O py 20 -0.174047 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136695D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218297 7 C px 85 -0.180738 10 O py + 48 -0.171133 6 C px 11 0.152428 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914104D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.194321 13 O py 85 -0.188432 10 O py + 58 -0.184705 7 C py 94 0.175429 11 C py + 48 0.153702 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320811D-01 + MO Center= 1.4D-01, -1.0D+00, -7.8D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.196098 11 C py 22 0.194438 3 C py + 13 -0.185022 2 C py 85 -0.184638 10 O py + 124 -0.161265 17 H s 6 0.151499 1 C s + 48 0.150352 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099073D-01 + MO Center= 2.7D-01, -7.6D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211957 8 O s 30 0.195100 4 C px + 57 -0.191135 7 C px 111 -0.169048 13 O px + 4 -0.164390 1 C py 12 0.158609 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.985790D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287740 12 C py 41 0.217756 5 C pz + 76 0.210149 9 O py 40 -0.198826 5 C py + 105 0.172104 12 C s 78 -0.167561 9 O s + 101 0.167532 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863782D-01 + MO Center= 4.4D-01, -2.5D-01, -5.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203288 4 C px 51 0.162414 6 C s + 85 -0.158289 10 O py 97 -0.158583 11 C px + 126 0.157847 18 H s 102 0.151505 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731355D-01 + MO Center= 3.5D-01, 6.8D-01, 2.5D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.281403 9 O s 77 0.246581 9 O pz + 113 -0.223086 13 O pz 51 0.161130 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.709032D-01 + MO Center= -9.2D-01, -6.3D-01, 5.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.252158 8 O s 84 0.235357 10 O px + 66 -0.199662 8 O px 87 0.198751 10 O s + 67 -0.187074 8 O py 31 -0.165636 4 C py + 65 0.154513 8 O s 21 0.152486 3 C px + 92 -0.152576 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.600695D-01 + MO Center= -2.3D-01, 1.0D+00, 4.1D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222119 5 C px 102 0.198740 12 C px + 69 0.162985 8 O s 75 0.163381 9 O px + 86 -0.156240 10 O pz 95 -0.151813 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.535416D-01 + MO Center= -1.2D+00, 3.9D-02, 1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.278652 11 C pz 86 0.258636 10 O pz + 68 0.247887 8 O pz 90 0.164501 10 O pz + 99 0.156234 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501428D-01 + MO Center= 5.6D-01, -8.3D-01, -2.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229988 1 C py 12 0.221710 2 C px + 13 0.190322 2 C py 122 0.190336 16 H s + 49 -0.170011 6 C py 3 0.168965 1 C px + 120 -0.166987 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.183719D-01 + MO Center= 4.5D-01, 2.7D+00, 2.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328577 5 C pz 130 0.258611 20 H s + 131 0.210545 20 H s 40 0.204574 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.088329D-01 + MO Center= 4.5D-01, 3.6D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274485 9 O pz 104 -0.197511 12 C pz + 113 0.194141 13 O pz 22 0.182901 3 C py + 81 0.153494 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.037475D-01 + MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279250 10 O px 66 0.277294 8 O px + 53 -0.178969 6 C py 85 0.177929 10 O py + 87 0.177117 10 O s 97 0.171639 11 C px + 70 0.167590 8 O px 93 -0.158195 11 C px + 51 -0.152381 6 C s 88 0.151518 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933227D-01 + MO Center= 7.4D-01, 3.9D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.247877 13 O px 39 -0.233602 5 C px + 21 -0.222220 3 C px 30 0.203540 4 C px + 3 0.190004 1 C px 115 0.151452 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.834118D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216747 4 C py 4 0.196191 1 C py + 22 -0.190458 3 C py 23 0.168781 3 C pz + 13 -0.165473 2 C py 14 0.163986 2 C pz + 124 0.160841 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689136D-01 + MO Center= 2.5D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.294656 9 O px 102 0.197733 12 C px + 79 0.186655 9 O px 57 -0.182272 7 C px + 30 -0.169432 4 C px 3 -0.163851 1 C px + 21 0.160738 3 C px 39 -0.155258 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.636810D-01 + MO Center= 6.5D-01, -6.0D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273981 13 O pz 117 0.188615 13 O pz + 5 -0.186116 1 C pz 32 -0.186742 4 C pz + 112 -0.170743 13 O py 49 -0.157801 6 C py + 77 0.151591 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252300D-01 + MO Center= -1.7D+00, 1.5D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.431747 10 O pz 68 -0.372794 8 O pz + 90 0.339222 10 O pz 72 -0.263076 8 O pz + 111 0.196205 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.131974D-01 + MO Center= 3.5D-01, 7.9D-01, 1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.438127 13 O px 75 -0.343107 9 O px + 115 0.324393 13 O px 79 -0.243295 9 O px + 86 -0.201557 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884704D-01 + MO Center= -1.8D+00, -1.8D-01, 3.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435014 8 O py 71 0.287010 8 O py + 66 -0.278372 8 O px 76 -0.271028 9 O py + 51 0.250105 6 C s 85 0.206070 10 O py + 98 0.201191 11 C py 89 0.197995 10 O py + 80 -0.174821 9 O py 87 -0.173394 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.844200D-01 + MO Center= -1.7D-01, 9.6D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.483284 9 O py 80 0.313880 9 O py + 67 0.240989 8 O py 42 -0.202373 5 C s + 114 0.183907 13 O s 71 0.162622 8 O py + 66 -0.156780 8 O px 107 0.152651 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733960D-01 + MO Center= 4.0D-01, -1.4D+00, -2.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317775 6 C pz 32 -0.289274 4 C pz + 14 -0.238261 2 C pz 54 0.232471 6 C pz + 5 0.230357 1 C pz 68 -0.220255 8 O pz + 36 -0.205551 4 C pz 18 -0.166492 2 C pz + 72 -0.161542 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.607252D-01 + MO Center= 7.5D-01, -9.2D-01, -3.2D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292121 3 C pz 59 -0.287597 7 C pz + 113 0.245027 13 O pz 14 -0.220868 2 C pz + 27 0.211718 3 C pz 117 0.200136 13 O pz + 5 0.194955 1 C pz 63 -0.173686 7 C pz + 18 -0.168465 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.437435D-02 + MO Center= -4.1D-01, -1.1D+00, -1.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.330737 11 C pz 36 0.317695 4 C pz + 54 0.281506 6 C pz 32 0.274897 4 C pz + 68 -0.275057 8 O pz 72 -0.264801 8 O pz + 9 -0.250977 1 C pz 99 0.246145 11 C pz + 59 -0.230982 7 C pz 63 -0.226612 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.952306D-02 + MO Center= 7.9D-01, -6.8D-01, 6.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.381381 2 C pz 9 0.372721 1 C pz + 27 -0.339997 3 C pz 63 -0.306332 7 C pz + 14 0.288371 2 C pz 59 -0.288729 7 C pz + 5 0.282519 1 C pz 102 0.279466 12 C px + 23 -0.255074 3 C pz 106 0.247752 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.406008D-03 + MO Center= 5.6D-01, 1.2D+00, 3.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.486838 12 C px 106 0.408572 12 C px + 79 -0.344613 9 O px 75 -0.340565 9 O px + 129 0.321356 19 H s 133 -0.289855 21 H s + 27 0.225247 3 C pz 63 0.226073 7 C pz + 15 0.215841 2 C s 111 -0.202033 13 O px + + Vector 51 Occ=0.000000D+00 E= 3.940212D-02 + MO Center= -2.6D-01, -1.2D+00, -1.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449707 4 C pz 95 -0.444686 11 C pz + 99 -0.429163 11 C pz 27 -0.327935 3 C pz + 54 0.319412 6 C pz 18 -0.310129 2 C pz + 32 0.289174 4 C pz 72 0.274828 8 O pz + 50 0.259058 6 C pz 68 0.252874 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.924320D-02 + MO Center= -2.5D+00, 1.1D+00, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327302 14 H s 87 -0.825982 10 O s + 96 0.506489 11 C s 52 0.440155 6 C px + 88 0.441222 10 O px 60 -0.375063 7 C s + 42 -0.361231 5 C s 129 0.353792 19 H s + 51 -0.275309 6 C s 84 0.275183 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.472842D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965360 18 H s 123 0.823692 16 H s + 33 -0.802557 4 C s 125 0.735919 17 H s + 24 -0.664530 3 C s 42 0.555400 5 C s + 121 0.497886 15 H s 15 -0.479012 2 C s + 114 0.460050 13 O s 6 -0.438435 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.108420D-01 + MO Center= 6.1D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117246 5 C s 133 -1.130002 21 H s + 131 -0.975961 20 H s 129 -0.821056 19 H s + 105 -0.642177 12 C s 114 0.454380 13 O s + 125 -0.408451 17 H s 123 -0.402652 16 H s + 119 0.353296 14 H s 127 -0.324815 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280895D-01 + MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.019655 17 H s 133 -0.802729 21 H s + 129 -0.751221 19 H s 24 -0.705856 3 C s + 45 -0.706694 5 C pz 114 -0.582737 13 O s + 131 0.543251 20 H s 42 0.502233 5 C s + 26 0.492294 3 C py 127 0.467946 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408162D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.270122 16 H s 24 1.011574 3 C s + 121 -0.958816 15 H s 15 -0.918849 2 C s + 125 -0.852087 17 H s 33 -0.655631 4 C s + 127 0.628985 18 H s 6 0.595733 1 C s + 7 -0.591242 1 C px 129 -0.517283 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509021D-01 + MO Center= 4.5D-01, -5.8D-01, -1.2D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761063 12 C s 131 -0.687732 20 H s + 54 0.512474 6 C pz 44 0.495797 5 C py + 33 0.480948 4 C s 9 -0.469963 1 C pz + 127 -0.466575 18 H s 27 0.417218 3 C pz + 36 -0.391167 4 C pz 18 0.365182 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594839D-01 + MO Center= 6.7D-01, 1.1D+00, 4.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.308041 20 H s 6 -0.804157 1 C s + 127 -0.795791 18 H s 133 -0.773380 21 H s + 121 0.716363 15 H s 96 0.643363 11 C s + 45 -0.608653 5 C pz 44 -0.596462 5 C py + 15 -0.587835 2 C s 33 0.563500 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672538D-01 + MO Center= 1.6D+00, 1.1D-01, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.360148 18 H s 123 -1.041439 16 H s + 129 1.035294 19 H s 16 0.916469 2 C px + 34 -0.894997 4 C px 43 0.846925 5 C px + 33 -0.826906 4 C s 133 -0.768371 21 H s + 6 0.758813 1 C s 125 -0.716862 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727961D-01 + MO Center= 8.4D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.168440 19 H s 133 -1.008108 21 H s + 43 0.919290 5 C px 123 0.919652 16 H s + 127 -0.698907 18 H s 16 -0.691942 2 C px + 125 0.622317 17 H s 131 -0.578417 20 H s + 62 0.566676 7 C py 105 0.564722 12 C s + + Vector 61 Occ=0.000000D+00 E= 1.836967D-01 + MO Center= 1.6D-03, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421247 15 H s 125 -1.117403 17 H s + 15 -1.056460 2 C s 60 0.997499 7 C s + 105 0.992802 12 C s 24 0.906364 3 C s + 8 0.779018 1 C py 26 -0.767348 3 C py + 7 0.687279 1 C px 35 0.672910 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147302D-01 + MO Center= -9.8D-01, -8.0D-02, -6.8D-03, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.025283 11 C s 6 1.215166 1 C s + 105 1.066360 12 C s 52 0.872046 6 C px + 33 -0.796471 4 C s 121 -0.787287 15 H s + 51 -0.610139 6 C s 89 0.589953 10 O py + 87 -0.546729 10 O s 25 0.505396 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.282396D-01 + MO Center= 7.5D-02, 1.4D+00, -1.9D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.995431 12 C s 42 -1.306671 5 C s + 44 1.017941 5 C py 96 -0.960618 11 C s + 24 -0.847080 3 C s 45 -0.721101 5 C pz + 107 0.706564 12 C py 60 -0.573147 7 C s + 15 0.552638 2 C s 51 0.540146 6 C s + + Vector 64 Occ=0.000000D+00 E= 2.404259D-01 + MO Center= 1.2D-01, -7.7D-01, -8.5D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.164393 7 C s 33 -1.040868 4 C s + 51 -0.999496 6 C s 16 0.986635 2 C px + 26 0.950395 3 C py 125 0.837962 17 H s + 62 -0.724931 7 C py 17 -0.677202 2 C py + 98 -0.673308 11 C py 69 -0.611664 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688633D-01 + MO Center= 4.2D-01, 1.2D+00, 7.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.563635 12 C py 42 -1.441068 5 C s + 44 1.015000 5 C py 6 0.738799 1 C s + 53 0.735333 6 C py 78 0.699905 9 O s + 24 0.677289 3 C s 8 0.671387 1 C py + 45 -0.631228 5 C pz 123 0.598593 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.806161D-01 + MO Center= 1.8D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.989108 4 C s 6 -1.477327 1 C s + 25 -1.403911 3 C px 96 1.123724 11 C s + 17 1.010746 2 C py 34 -0.983709 4 C px + 69 -0.887157 8 O s 97 -0.861398 11 C px + 51 0.796128 6 C s 7 -0.618428 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124604D-01 + MO Center= 5.9D-01, -3.5D-01, 3.0D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.296479 3 C s 108 1.522439 12 C pz + 78 -1.332143 9 O s 7 -1.268263 1 C px + 53 1.114490 6 C py 8 1.088376 1 C py + 26 1.007352 3 C py 34 0.907226 4 C px + 35 0.889796 4 C py 60 -0.842753 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.160366D-01 + MO Center= 7.2D-01, -1.1D+00, -2.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.495391 2 C s 35 -1.543266 4 C py + 6 1.205099 1 C s 24 -1.149880 3 C s + 97 -1.140178 11 C px 16 -0.993591 2 C px + 61 -0.990528 7 C px 52 -0.947861 6 C px + 51 -0.907421 6 C s 8 0.886788 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.372999D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.201101 7 C s 108 1.905009 12 C pz + 8 -1.523847 1 C py 51 1.523700 6 C s + 53 -1.515450 6 C py 78 -1.295086 9 O s + 6 -1.112741 1 C s 24 -1.000317 3 C s + 116 0.893187 13 O py 17 -0.887628 2 C py + + Vector 70 Occ=0.000000D+00 E= 3.593250D-01 + MO Center= -3.4D-01, -6.9D-01, -8.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.916314 6 C s 97 -1.994070 11 C px + 33 -1.676686 4 C s 52 -1.485355 6 C px + 17 -1.453746 2 C py 96 -1.417530 11 C s + 61 1.133424 7 C px 53 0.846981 6 C py + 35 -0.678083 4 C py 60 0.650778 7 C s + + Vector 71 Occ=0.000000D+00 E= 3.939953D-01 + MO Center= 1.7D-01, -1.1D+00, -4.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.266481 1 C s 60 -2.176905 7 C s + 25 1.984310 3 C px 51 1.983962 6 C s + 98 -1.361583 11 C py 69 -1.294614 8 O s + 35 1.285712 4 C py 52 1.260212 6 C px + 61 1.180769 7 C px 15 -1.073652 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.915783D-01 + MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.463556 1 C s 53 2.354911 6 C py + 15 -2.306130 2 C s 24 -2.024838 3 C s + 33 2.003199 4 C s 8 1.757065 1 C py + 16 1.704304 2 C px 34 -1.684479 4 C px + 62 -1.655551 7 C py 61 1.508449 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.994203D-01 + MO Center= 3.7D-01, -5.3D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.160233 6 C py 6 2.047827 1 C s + 15 -1.889112 2 C s 24 -1.704220 3 C s + 8 1.673932 1 C py 34 -1.643687 4 C px + 61 1.643679 7 C px 33 1.595555 4 C s + 16 1.501931 2 C px 26 -1.339850 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125877D-01 + MO Center= 2.0D-01, 2.0D-01, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.533357 6 C px 6 -1.302872 1 C s + 33 -1.285504 4 C s 60 -1.204542 7 C s + 7 -1.193502 1 C px 15 1.178093 2 C s + 35 -1.155850 4 C py 24 1.148131 3 C s + 62 1.048540 7 C py 61 0.946478 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02564053 y = -0.01712083 z = 0.08205396 + + moments of inertia (a.u.) + ------------------ + 2475.427208576470 71.399691011435 58.494825437179 + 71.399691011435 1593.872805874052 -44.599958327842 + 58.494825437179 -44.599958327842 3670.344868141373 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.666822 -0.385179 -0.385179 1.437180 + 1 0 1 0 0.247950 -0.398909 -0.398909 1.045767 + 1 0 0 1 -0.773584 -3.362671 -3.362671 5.951759 + + 2 2 0 0 -51.943304 -401.201395 -401.201395 750.459485 + 2 1 1 0 -6.555729 21.660421 21.660421 -49.876572 + 2 1 0 1 0.122887 17.004733 17.004733 -33.886579 + 2 0 2 0 -44.763061 -659.908865 -659.908865 1275.054669 + 2 0 1 1 -2.952626 -6.568451 -6.568451 10.184276 + 2 0 0 2 -60.306895 -82.724341 -82.724341 105.141788 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-5.8D-06 hess= 1.1D-06 energy= -648.495639 mode=accept + new step= 1.00 predicted energy= -648.495639 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32970016 -2.31014745 0.21054154 + 2 C 6.0000 1.98362263 -0.87350308 -0.37651612 + 3 C 6.0000 0.89688450 -2.96766246 0.16636050 + 4 C 6.0000 2.05936321 -2.24656082 -0.13467443 + 5 C 6.0000 0.44727187 3.47805172 -0.28020110 + 6 C 6.0000 -0.43241187 -0.92597406 -0.03738932 + 7 C 6.0000 0.75239288 -0.21841104 -0.32417022 + 8 O 8.0000 -2.81527783 -1.02796479 0.27022928 + 9 O 8.0000 0.45744881 1.84704356 1.54188323 + 10 O 8.0000 -1.90251794 0.98113555 -0.27399227 + 11 C 6.0000 -1.80035273 -0.36514913 0.01087293 + 12 C 6.0000 0.53919935 2.12417084 0.35170384 + 13 O 8.0000 0.76657079 1.15479920 -0.64243270 + 14 H 1.0000 -2.84572504 1.24596367 -0.20545526 + 15 H 1.0000 -1.24326981 -2.84800217 0.43433200 + 16 H 1.0000 2.86704746 -0.29157107 -0.60922976 + 17 H 1.0000 0.94787574 -4.03279169 0.36210748 + 18 H 1.0000 3.02011916 -2.74852621 -0.17677515 + 19 H 1.0000 -0.38984729 3.48921258 -0.98459654 + 20 H 1.0000 0.29924152 4.23347897 0.49143667 + 21 H 1.0000 1.35767286 3.69663675 -0.84695039 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.3063634578 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4371804995 1.0457670867 5.9517585048 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495639437179 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623043 -4.365546 0.397866 0.000019 0.000071 -0.000030 + 2 C 3.748503 -1.650681 -0.711512 -0.000102 0.000286 -0.000056 + 3 C 1.694866 -5.608069 0.314376 -0.000004 -0.000054 -0.000006 + 4 C 3.891632 -4.245384 -0.254498 0.000023 -0.000082 0.000042 + 5 C 0.845221 6.572565 -0.529503 0.000044 0.000086 0.000109 + 6 C -0.817140 -1.749837 -0.070656 0.000159 0.000375 0.000217 + 7 C 1.421816 -0.412737 -0.612593 0.000163 -0.000497 -0.000230 + 8 O -5.320104 -1.942572 0.510659 0.000024 0.000047 -0.000158 + 9 O 0.864453 3.490406 2.913737 0.000111 0.000010 -0.000037 + 10 O -3.595238 1.854077 -0.517770 0.000114 -0.000157 0.000220 + 11 C -3.402173 -0.690032 0.020547 -0.000198 -0.000043 -0.000067 + 12 C 1.018939 4.014101 0.664624 -0.000052 0.000129 0.000145 + 13 O 1.448609 2.182254 -1.214022 -0.000149 0.000038 -0.000044 + 14 H -5.377641 2.354530 -0.388254 -0.000164 0.000109 -0.000089 + 15 H -2.349439 -5.381944 0.820768 0.000026 -0.000110 0.000047 + 16 H 5.417934 -0.550989 -1.151277 -0.000018 -0.000045 -0.000043 + 17 H 1.791225 -7.620871 0.684284 0.000031 0.000024 0.000063 + 18 H 5.707198 -5.193961 -0.334057 -0.000040 -0.000066 -0.000018 + 19 H -0.736705 6.593656 -1.860618 0.000127 -0.000098 -0.000118 + 20 H 0.565484 8.000115 0.928681 -0.000090 -0.000019 0.000016 + 21 H 2.565630 6.985631 -1.600504 -0.000022 -0.000003 0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.53 | + ---------------------------------------- + | WALL | 0.07 | 17.53 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -648.49563944 -4.7D-06 0.00019 0.00006 0.00282 0.01515 1468.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39240 -0.00001 + 2 Stretch 1 6 1.40995 0.00010 + 3 Stretch 1 15 1.08350 0.00004 + 4 Stretch 2 4 1.39625 0.00013 + 5 Stretch 2 7 1.39564 -0.00012 + 6 Stretch 2 16 1.08316 -0.00003 + 7 Stretch 3 4 1.40070 -0.00006 + 8 Stretch 3 17 1.08417 -0.00001 + 9 Stretch 4 18 1.08480 -0.00000 + 10 Stretch 5 12 1.49691 -0.00005 + 11 Stretch 5 19 1.09410 -0.00002 + 12 Stretch 5 20 1.08996 0.00001 + 13 Stretch 5 21 1.09445 -0.00004 + 14 Stretch 6 7 1.40949 -0.00003 + 15 Stretch 6 11 1.47923 0.00019 + 16 Stretch 7 13 1.40968 0.00012 + 17 Stretch 8 11 1.23962 -0.00008 + 18 Stretch 9 12 1.22475 -0.00005 + 19 Stretch 10 11 1.37988 -0.00007 + 20 Stretch 10 14 0.98207 0.00018 + 21 Stretch 12 13 1.40701 0.00016 + 22 Bend 1 3 4 119.65703 -0.00001 + 23 Bend 1 3 17 119.97531 0.00002 + 24 Bend 1 6 7 117.86347 -0.00006 + 25 Bend 1 6 11 115.71103 -0.00003 + 26 Bend 2 4 3 119.89876 -0.00001 + 27 Bend 2 4 18 119.75951 0.00004 + 28 Bend 2 7 6 120.90185 0.00008 + 29 Bend 2 7 13 116.09753 -0.00001 + 30 Bend 3 1 6 121.47834 0.00001 + 31 Bend 3 1 15 120.99051 -0.00007 + 32 Bend 3 4 18 120.34118 -0.00003 + 33 Bend 4 2 7 120.19517 -0.00001 + 34 Bend 4 2 16 121.41948 -0.00001 + 35 Bend 4 3 17 120.36750 -0.00001 + 36 Bend 5 12 9 127.64567 0.00001 + 37 Bend 5 12 13 109.55945 -0.00002 + 38 Bend 6 1 15 117.53080 0.00005 + 39 Bend 6 7 13 122.91565 -0.00006 + 40 Bend 6 11 8 124.14213 0.00003 + 41 Bend 6 11 10 115.57146 -0.00001 + 42 Bend 7 2 16 118.38527 0.00002 + 43 Bend 7 6 11 126.41758 0.00009 + 44 Bend 7 13 12 120.66306 -0.00003 + 45 Bend 8 11 10 120.28140 -0.00002 + 46 Bend 9 12 13 122.78644 0.00000 + 47 Bend 11 10 14 108.65073 0.00008 + 48 Bend 12 5 19 109.14683 -0.00004 + 49 Bend 12 5 20 109.65412 0.00000 + 50 Bend 12 5 21 110.37449 -0.00000 + 51 Bend 19 5 20 110.16979 0.00004 + 52 Bend 19 5 21 107.51915 -0.00002 + 53 Bend 20 5 21 109.94741 0.00002 + 54 Torsion 1 3 4 2 0.56730 0.00002 + 55 Torsion 1 3 4 18 -179.70359 0.00002 + 56 Torsion 1 6 7 2 0.77964 0.00001 + 57 Torsion 1 6 7 13 177.29548 0.00003 + 58 Torsion 1 6 11 8 1.16323 -0.00007 + 59 Torsion 1 6 11 10 -178.02201 -0.00004 + 60 Torsion 2 4 3 17 -179.58145 0.00002 + 61 Torsion 2 7 6 11 -178.14857 0.00005 + 62 Torsion 2 7 13 12 -110.30809 -0.00000 + 63 Torsion 3 1 6 7 -0.45195 0.00001 + 64 Torsion 3 1 6 11 178.59081 -0.00002 + 65 Torsion 3 4 2 7 -0.24318 0.00000 + 66 Torsion 3 4 2 16 179.86089 -0.00000 + 67 Torsion 4 2 7 6 -0.44349 -0.00002 + 68 Torsion 4 2 7 13 -177.18684 -0.00004 + 69 Torsion 4 3 1 6 -0.21388 -0.00002 + 70 Torsion 4 3 1 15 179.56636 -0.00001 + 71 Torsion 5 12 13 7 -173.29572 -0.00001 + 72 Torsion 6 1 3 17 179.93428 -0.00002 + 73 Torsion 6 7 2 16 179.45557 -0.00002 + 74 Torsion 6 7 13 12 73.02071 -0.00002 + 75 Torsion 6 11 10 14 -179.50417 -0.00005 + 76 Torsion 7 2 4 18 -179.97387 0.00000 + 77 Torsion 7 6 1 15 179.76050 -0.00001 + 78 Torsion 7 6 11 8 -179.88842 -0.00010 + 79 Torsion 7 6 11 10 0.92633 -0.00008 + 80 Torsion 7 13 12 9 7.68757 -0.00003 + 81 Torsion 8 11 10 14 1.27670 -0.00003 + 82 Torsion 9 12 5 19 -120.22543 -0.00007 + 83 Torsion 9 12 5 20 0.54339 -0.00005 + 84 Torsion 9 12 5 21 121.81401 -0.00002 + 85 Torsion 11 6 1 15 -1.19675 -0.00004 + 86 Torsion 11 6 7 13 -1.63272 0.00007 + 87 Torsion 13 7 2 16 2.71222 -0.00003 + 88 Torsion 13 12 5 19 60.81858 -0.00009 + 89 Torsion 13 12 5 20 -178.41260 -0.00006 + 90 Torsion 13 12 5 21 -57.14198 -0.00004 + 91 Torsion 15 1 3 17 -0.28548 -0.00001 + 92 Torsion 16 2 4 18 0.13019 0.00000 + 93 Torsion 17 3 4 18 0.14766 0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1449.6 + Time prior to 1st pass: 1449.6 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.209D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66277 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4954190845 -1.43D+03 3.03D-04 8.30D-04 1468.3 + d= 0,ls=0.0,diis 2 -648.4956444848 -2.25D-04 5.98D-05 1.69D-05 1474.8 + d= 0,ls=0.0,diis 3 -648.4956430080 1.48D-06 3.74D-05 4.92D-05 1481.3 + d= 0,ls=0.0,diis 4 -648.4956476378 -4.63D-06 8.67D-06 1.39D-06 1487.9 + d= 0,ls=0.0,diis 5 -648.4956477470 -1.09D-07 3.42D-06 3.88D-07 1494.3 + + + Total DFT energy = -648.495647746988 + One electron energy = -2428.173620297479 + Coulomb energy = 1087.381131515435 + Exchange-Corr. energy = -86.122251423238 + Nuclear repulsion energy = 778.419092458293 + + Numeric. integr. density = 93.999969406461 + + Total iterative time = 44.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019856D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123275D+00 + MO Center= -1.5D+00, 4.6D-01, -3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324571 10 O s 83 0.302395 10 O s + 92 0.211889 11 C s 65 0.201174 8 O s + 114 0.190532 13 O s 69 0.184983 8 O s + 110 0.157394 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113888D+00 + MO Center= -1.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.325813 13 O s 110 0.289572 13 O s + 74 0.216023 9 O s 78 0.210359 9 O s + 101 0.206256 12 C s 87 -0.169729 10 O s + 83 -0.157280 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039936D+00 + MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352677 13 O s 74 -0.350734 9 O s + 78 -0.346919 9 O s 110 0.279534 13 O s + 104 -0.217691 12 C pz 73 0.158801 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030112D+00 + MO Center= -2.3D+00, -2.1D-01, 4.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377392 8 O s 65 0.351434 8 O s + 87 -0.351717 10 O s 83 -0.296927 10 O s + 94 -0.183714 11 C py 64 -0.161009 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821139D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201649 6 C s 2 0.179595 1 C s + 56 0.172471 7 C s 11 0.169374 2 C s + 29 0.167757 4 C s 20 0.166917 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920036D-01 + MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227004 4 C s 47 -0.222656 6 C s + 20 0.166767 3 C s 33 0.161887 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860337D-01 + MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195156 1 C s 11 -0.190813 2 C s + 38 0.181727 5 C s 42 0.163024 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512263D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261861 5 C s 42 0.240477 5 C s + 20 -0.185040 3 C s 11 0.154894 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837121D-01 + MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.208109 11 C s 29 0.192656 4 C s + 96 0.171450 11 C s 84 0.168274 10 O px + 85 -0.163391 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.472443D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258650 13 O py 20 -0.174149 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136389D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218184 7 C px 85 -0.179290 10 O py + 48 -0.172321 6 C px 11 0.152531 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915419D-01 + MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.193530 13 O py 85 -0.189061 10 O py + 58 -0.184180 7 C py 94 0.175771 11 C py + 48 0.152670 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320826D-01 + MO Center= 1.4D-01, -1.0D+00, -8.3D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.195913 11 C py 22 0.194316 3 C py + 13 -0.185018 2 C py 85 -0.184424 10 O py + 124 -0.161154 17 H s 6 0.151354 1 C s + 48 0.150526 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099378D-01 + MO Center= 2.7D-01, -7.7D-01, -2.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211795 8 O s 30 0.194979 4 C px + 57 -0.190888 7 C px 111 -0.169918 13 O px + 4 -0.164691 1 C py 12 0.158409 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.986491D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287979 12 C py 41 0.216847 5 C pz + 76 0.209944 9 O py 40 -0.200152 5 C py + 105 0.172496 12 C s 78 -0.167615 9 O s + 101 0.167876 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.864292D-01 + MO Center= 4.4D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203005 4 C px 51 0.161980 6 C s + 85 -0.157913 10 O py 97 -0.158357 11 C px + 126 0.157408 18 H s 102 0.152336 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731023D-01 + MO Center= 3.8D-01, 7.3D-01, 2.6D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.287289 9 O s 77 0.251846 9 O pz + 113 -0.225911 13 O pz 51 0.160033 6 C s + + Vector 31 Occ=2.000000D+00 E=-4.708999D-01 + MO Center= -9.4D-01, -6.7D-01, 4.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253584 8 O s 84 0.239703 10 O px + 87 0.202253 10 O s 66 -0.198402 8 O px + 67 -0.188932 8 O py 31 -0.165691 4 C py + 21 0.155517 3 C px 65 0.155012 8 O s + 57 0.154121 7 C px 92 -0.153131 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.601793D-01 + MO Center= -2.3D-01, 9.9D-01, 3.9D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222178 5 C px 102 0.197224 12 C px + 69 0.163222 8 O s 75 0.163660 9 O px + 86 -0.157253 10 O pz 95 -0.151440 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.535153D-01 + MO Center= -1.2D+00, 5.2D-02, 1.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.278339 11 C pz 86 0.258113 10 O pz + 68 0.248874 8 O pz 90 0.164226 10 O pz + 99 0.156221 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501276D-01 + MO Center= 5.7D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230080 1 C py 12 0.223002 2 C px + 13 0.190090 2 C py 122 0.191007 16 H s + 3 0.170353 1 C px 49 -0.169391 6 C py + 120 -0.167880 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.182021D-01 + MO Center= 4.6D-01, 2.7D+00, 2.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327955 5 C pz 130 0.258123 20 H s + 131 0.210325 20 H s 40 0.203964 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.087836D-01 + MO Center= 4.6D-01, 4.7D-02, 2.2D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274414 9 O pz 104 -0.196889 12 C pz + 113 0.195423 13 O pz 22 0.182767 3 C py + 81 0.153521 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038508D-01 + MO Center= -1.1D+00, 4.6D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.278325 8 O px 84 0.278471 10 O px + 53 -0.178644 6 C py 85 0.177819 10 O py + 87 0.176647 10 O s 97 0.171685 11 C px + 70 0.168111 8 O px 93 -0.158699 11 C px + 51 -0.154309 6 C s 88 0.150965 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934325D-01 + MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.248527 13 O px 39 -0.231078 5 C px + 21 -0.222337 3 C px 30 0.204451 4 C px + 3 0.189435 1 C px 115 0.151882 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.834958D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216983 4 C py 4 0.197270 1 C py + 22 -0.191999 3 C py 23 0.167770 3 C pz + 13 -0.166318 2 C py 14 0.162932 2 C pz + 124 0.161834 17 H s 125 0.150011 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.689039D-01 + MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293913 9 O px 102 0.197827 12 C px + 79 0.186120 9 O px 57 -0.181931 7 C px + 30 -0.168776 4 C px 3 -0.163344 1 C px + 21 0.159174 3 C px 39 -0.154221 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637006D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273601 13 O pz 117 0.188416 13 O pz + 5 -0.186129 1 C pz 32 -0.186608 4 C pz + 112 -0.170167 13 O py 49 -0.158345 6 C py + 77 0.151323 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252035D-01 + MO Center= -1.7D+00, 1.6D-01, -5.1D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.427627 10 O pz 68 -0.370693 8 O pz + 90 0.336118 10 O pz 72 -0.261573 8 O pz + 111 0.201949 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.134439D-01 + MO Center= 3.3D-01, 7.8D-01, 1.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.433127 13 O px 75 -0.342399 9 O px + 115 0.320761 13 O px 79 -0.242439 9 O px + 86 -0.206942 10 O pz 90 -0.151873 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883901D-01 + MO Center= -1.7D+00, -1.5D-01, 3.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432158 8 O py 71 0.285051 8 O py + 66 -0.276883 8 O px 76 -0.276618 9 O py + 51 0.249579 6 C s 85 0.204156 10 O py + 98 0.199950 11 C py 89 0.196229 10 O py + 80 -0.178460 9 O py 87 -0.172566 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.843909D-01 + MO Center= -2.1D-01, 9.4D-01, 7.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.479673 9 O py 80 0.311614 9 O py + 67 0.245474 8 O py 42 -0.201379 5 C s + 114 0.181887 13 O s 71 0.165740 8 O py + 66 -0.158956 8 O px 107 0.151785 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733486D-01 + MO Center= 3.9D-01, -1.4D+00, -2.2D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317331 6 C pz 32 -0.288732 4 C pz + 14 -0.237083 2 C pz 54 0.231744 6 C pz + 5 0.229718 1 C pz 68 -0.220698 8 O pz + 36 -0.205154 4 C pz 18 -0.165604 2 C pz + 72 -0.161754 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.606336D-01 + MO Center= 7.5D-01, -9.3D-01, -3.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292208 3 C pz 59 -0.287708 7 C pz + 113 0.245046 13 O pz 14 -0.220966 2 C pz + 27 0.211737 3 C pz 117 0.200103 13 O pz + 5 0.194706 1 C pz 63 -0.173829 7 C pz + 18 -0.168520 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.436800D-02 + MO Center= -4.1D-01, -1.1D+00, -1.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329735 11 C pz 36 0.317643 4 C pz + 54 0.280609 6 C pz 32 0.274701 4 C pz + 68 -0.274285 8 O pz 72 -0.263971 8 O pz + 9 -0.251236 1 C pz 99 0.245715 11 C pz + 59 -0.231322 7 C pz 63 -0.227308 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.967531D-02 + MO Center= 7.8D-01, -6.7D-01, 7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.380790 2 C pz 9 0.371695 1 C pz + 27 -0.338223 3 C pz 63 -0.304373 7 C pz + 14 0.287828 2 C pz 59 -0.286941 7 C pz + 5 0.281857 1 C pz 102 0.282803 12 C px + 23 -0.253874 3 C pz 106 0.250578 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.259002D-03 + MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.484049 12 C px 106 0.406481 12 C px + 79 -0.342713 9 O px 75 -0.338657 9 O px + 129 0.321792 19 H s 133 -0.286874 21 H s + 27 0.228083 3 C pz 63 0.228706 7 C pz + 15 0.215985 2 C s 9 -0.202425 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.949572D-02 + MO Center= -2.6D-01, -1.2D+00, -1.6D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449345 4 C pz 95 -0.443093 11 C pz + 99 -0.427915 11 C pz 27 -0.327359 3 C pz + 54 0.320860 6 C pz 18 -0.310828 2 C pz + 32 0.288948 4 C pz 72 0.274038 8 O pz + 50 0.258900 6 C pz 68 0.252170 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.939288D-02 + MO Center= -2.5D+00, 1.1D+00, -2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327376 14 H s 87 -0.825621 10 O s + 96 0.506331 11 C s 52 0.440464 6 C px + 88 0.441330 10 O px 60 -0.374268 7 C s + 42 -0.363027 5 C s 129 0.354448 19 H s + 51 -0.275112 6 C s 84 0.275210 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.477246D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966988 18 H s 123 0.824806 16 H s + 33 -0.804078 4 C s 125 0.736428 17 H s + 24 -0.664565 3 C s 42 0.554305 5 C s + 121 0.497089 15 H s 15 -0.478508 2 C s + 114 0.459563 13 O s 6 -0.438375 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107873D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.121115 5 C s 133 -1.127924 21 H s + 131 -0.974278 20 H s 129 -0.830732 19 H s + 105 -0.641439 12 C s 114 0.453344 13 O s + 123 -0.403142 16 H s 125 -0.403441 17 H s + 119 0.353991 14 H s 127 -0.321703 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280897D-01 + MO Center= 7.6D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.019352 17 H s 133 -0.805380 21 H s + 129 -0.743075 19 H s 45 -0.708217 5 C pz + 24 -0.703542 3 C s 114 -0.585046 13 O s + 131 0.553446 20 H s 26 0.492492 3 C py + 42 0.491726 5 C s 127 0.468863 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408256D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.268448 16 H s 24 1.013706 3 C s + 121 -0.956553 15 H s 15 -0.920378 2 C s + 125 -0.855422 17 H s 33 -0.653800 4 C s + 127 0.628990 18 H s 6 0.593496 1 C s + 7 -0.591141 1 C px 129 -0.513076 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509649D-01 + MO Center= 4.5D-01, -5.8D-01, -1.0D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761242 12 C s 131 -0.691009 20 H s + 54 0.512894 6 C pz 44 0.499652 5 C py + 33 0.480322 4 C s 9 -0.470429 1 C pz + 127 -0.461039 18 H s 27 0.416923 3 C pz + 36 -0.392051 4 C pz 18 0.364591 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594858D-01 + MO Center= 6.8D-01, 1.1D+00, 4.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.300413 20 H s 6 -0.801209 1 C s + 127 -0.791469 18 H s 133 -0.783522 21 H s + 121 0.715792 15 H s 96 0.645050 11 C s + 45 -0.601425 5 C pz 44 -0.594055 5 C py + 15 -0.585889 2 C s 33 0.562085 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672420D-01 + MO Center= 1.6D+00, 9.5D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.368351 18 H s 123 -1.048754 16 H s + 129 1.038260 19 H s 16 0.920719 2 C px + 34 -0.900624 4 C px 43 0.845470 5 C px + 33 -0.827294 4 C s 133 -0.766667 21 H s + 6 0.761239 1 C s 125 -0.718811 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727529D-01 + MO Center= 8.4D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.163969 19 H s 133 -1.004492 21 H s + 43 0.917733 5 C px 123 0.917149 16 H s + 127 -0.694317 18 H s 16 -0.689393 2 C px + 125 0.618290 17 H s 131 -0.590489 20 H s + 105 0.572429 12 C s 62 0.564803 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.836703D-01 + MO Center= -2.1D-04, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421600 15 H s 125 -1.115081 17 H s + 15 -1.057900 2 C s 60 0.993717 7 C s + 105 0.993497 12 C s 24 0.905200 3 C s + 8 0.776946 1 C py 26 -0.765614 3 C py + 7 0.687941 1 C px 35 0.670961 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147728D-01 + MO Center= -9.7D-01, -6.6D-02, -8.8D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.013987 11 C s 6 1.215740 1 C s + 105 1.084326 12 C s 52 0.874544 6 C px + 33 -0.790513 4 C s 121 -0.787501 15 H s + 51 -0.599133 6 C s 89 0.586567 10 O py + 87 -0.545796 10 O s 25 0.503720 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.283546D-01 + MO Center= 6.0D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.984711 12 C s 42 -1.305573 5 C s + 44 1.016358 5 C py 96 -0.980414 11 C s + 24 -0.844375 3 C s 45 -0.718575 5 C pz + 107 0.708973 12 C py 60 -0.573808 7 C s + 51 0.552328 6 C s 15 0.544059 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.406354D-01 + MO Center= 1.3D-01, -7.7D-01, -8.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.162461 7 C s 33 -1.046211 4 C s + 51 -1.003151 6 C s 16 0.986639 2 C px + 26 0.950401 3 C py 125 0.837156 17 H s + 62 -0.727943 7 C py 17 -0.680364 2 C py + 98 -0.667590 11 C py 69 -0.612756 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689445D-01 + MO Center= 4.2D-01, 1.2D+00, 7.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.562779 12 C py 42 -1.438225 5 C s + 44 1.013291 5 C py 6 0.737564 1 C s + 53 0.734039 6 C py 78 0.704757 9 O s + 8 0.674880 1 C py 24 0.673637 3 C s + 45 -0.627082 5 C pz 123 0.599006 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807046D-01 + MO Center= 1.7D-02, -1.2D+00, 4.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.991662 4 C s 6 -1.481472 1 C s + 25 -1.406447 3 C px 96 1.124892 11 C s + 17 1.012596 2 C py 34 -0.983954 4 C px + 69 -0.887872 8 O s 97 -0.862044 11 C px + 51 0.795053 6 C s 7 -0.618660 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.125000D-01 + MO Center= 6.2D-01, -4.2D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.334548 3 C s 108 1.492317 12 C pz + 78 -1.308479 9 O s 7 -1.295453 1 C px + 53 1.097810 6 C py 8 1.068781 1 C py + 26 1.024188 3 C py 35 0.933059 4 C py + 34 0.911665 4 C px 60 -0.842752 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.158544D-01 + MO Center= 6.9D-01, -1.1D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.475688 2 C s 35 -1.515800 4 C py + 6 1.198484 1 C s 97 -1.142372 11 C px + 24 -1.085764 3 C s 16 -0.996929 2 C px + 61 -0.985560 7 C px 52 -0.940393 6 C px + 51 -0.918862 6 C s 8 0.912612 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.375034D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.207159 7 C s 108 1.903646 12 C pz + 51 1.544718 6 C s 8 -1.521881 1 C py + 53 -1.505324 6 C py 78 -1.293609 9 O s + 6 -1.116679 1 C s 24 -0.988177 3 C s + 17 -0.899312 2 C py 116 0.894540 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.597018D-01 + MO Center= -3.5D-01, -6.9D-01, -8.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.919152 6 C s 97 -2.010073 11 C px + 33 -1.674784 4 C s 52 -1.486162 6 C px + 17 -1.446740 2 C py 96 -1.422964 11 C s + 61 1.135139 7 C px 53 0.870861 6 C py + 35 -0.673684 4 C py 98 0.635320 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.941738D-01 + MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.270405 1 C s 60 -2.174621 7 C s + 25 1.977011 3 C px 51 1.961935 6 C s + 98 -1.364450 11 C py 35 1.288881 4 C py + 69 -1.293315 8 O s 52 1.267558 6 C px + 61 1.176271 7 C px 15 -1.075298 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.916366D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.473384 1 C s 53 2.371685 6 C py + 15 -2.312428 2 C s 24 -2.037735 3 C s + 33 2.014772 4 C s 8 1.774655 1 C py + 16 1.713994 2 C px 34 -1.698714 4 C px + 62 -1.662806 7 C py 61 1.520419 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.992228D-01 + MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.135987 6 C py 6 2.022283 1 C s + 15 -1.860804 2 C s 24 -1.685955 3 C s + 8 1.660304 1 C py 34 -1.629999 4 C px + 61 1.624198 7 C px 33 1.578400 4 C s + 16 1.482849 2 C px 26 -1.325414 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125837D-01 + MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.550043 6 C px 6 -1.303286 1 C s + 33 -1.289439 4 C s 7 -1.204783 1 C px + 60 -1.200916 7 C s 15 1.181609 2 C s + 35 -1.168772 4 C py 24 1.152076 3 C s + 62 1.062233 7 C py 61 0.964658 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 4 0 2020 2020 + data(b): 2.65e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02808574 y = -0.01733646 z = 0.08389305 + + moments of inertia (a.u.) + ------------------ + 2476.302681791271 73.901553536913 62.299678378559 + 73.901553536913 1592.157142074698 -43.808939753436 + 62.299678378559 -43.808939753436 3668.658466901407 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.674909 -0.278261 -0.278261 1.231432 + 1 0 1 0 0.246814 -0.390625 -0.390625 1.028064 + 1 0 0 1 -0.781546 -3.443342 -3.443342 6.105137 + + 2 2 0 0 -51.920329 -400.676995 -400.676995 749.433661 + 2 1 1 0 -6.505314 22.262893 22.262893 -51.031099 + 2 1 0 1 0.225049 18.024765 18.024765 -35.824481 + 2 0 2 0 -44.759072 -660.044766 -660.044766 1275.330461 + 2 0 1 1 -2.925093 -6.367240 -6.367240 9.809388 + 2 0 0 2 -60.320829 -82.854881 -82.854881 105.388934 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-1.3D-05 hess= 4.5D-06 energy= -648.495648 mode=downhill + new step= 1.41 predicted energy= -648.495649 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32854041 -2.31091009 0.21326313 + 2 C 6.0000 1.98368380 -0.87407606 -0.37775765 + 3 C 6.0000 0.89804406 -2.96850413 0.16448475 + 4 C 6.0000 2.05966424 -2.24737610 -0.13888013 + 5 C 6.0000 0.45134370 3.47919534 -0.28023893 + 6 C 6.0000 -0.43134352 -0.92683614 -0.03354961 + 7 C 6.0000 0.75304217 -0.21787883 -0.32208929 + 8 O 8.0000 -2.81125351 -1.02522604 0.28992008 + 9 O 8.0000 0.42844948 1.84839697 1.54128580 + 10 O 8.0000 -1.90262525 0.97658441 -0.28643924 + 11 C 6.0000 -1.79796975 -0.36549301 0.01631577 + 12 C 6.0000 0.52904602 2.12432499 0.35207718 + 13 O 8.0000 0.76915038 1.15506750 -0.63783975 + 14 H 1.0000 -2.84577677 1.24095464 -0.21715398 + 15 H 1.0000 -1.24277510 -2.84674420 0.43841165 + 16 H 1.0000 2.86649760 -0.29141174 -0.61186138 + 17 H 1.0000 0.94862540 -4.03400893 0.35933897 + 18 H 1.0000 3.02085299 -2.74823831 -0.18573657 + 19 H 1.0000 -0.38584475 3.49999055 -0.98463739 + 20 H 1.0000 0.30760297 4.23569983 0.49130860 + 21 H 1.0000 1.36573436 3.69071824 -0.84313778 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.4653718771 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1461324953 1.0208650948 6.1674960204 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1494.7 + Time prior to 1st pass: 1494.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.210D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66277 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956094105 -1.43D+03 1.25D-04 1.42D-04 1513.2 + d= 0,ls=0.0,diis 2 -648.4956480334 -3.86D-05 2.38D-05 2.78D-06 1519.7 + d= 0,ls=0.0,diis 3 -648.4956479407 9.28D-08 1.39D-05 6.71D-06 1526.2 + d= 0,ls=0.0,diis 4 -648.4956485595 -6.19D-07 3.93D-06 2.90D-07 1532.7 + + + Total DFT energy = -648.495648559497 + One electron energy = -2428.266276983818 + Coulomb energy = 1087.427611607894 + Exchange-Corr. energy = -86.122355060668 + Nuclear repulsion energy = 778.465371877095 + + Numeric. integr. density = 93.999969383499 + + Total iterative time = 38.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019857D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123290D+00 + MO Center= -1.5D+00, 4.7D-01, -3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323381 10 O s 83 0.301270 10 O s + 92 0.211027 11 C s 65 0.200242 8 O s + 114 0.193065 13 O s 69 0.184173 8 O s + 110 0.159629 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113962D+00 + MO Center= -3.6D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324981 13 O s 110 0.288857 13 O s + 74 0.214778 9 O s 78 0.209131 9 O s + 101 0.205361 12 C s 87 -0.172049 10 O s + 83 -0.159469 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039998D+00 + MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -0.351117 9 O s 114 0.352240 13 O s + 78 -0.347305 9 O s 110 0.279133 13 O s + 104 -0.217676 12 C pz 73 0.158977 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030066D+00 + MO Center= -2.3D+00, -2.1D-01, 4.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377486 8 O s 65 0.351525 8 O s + 87 -0.351696 10 O s 83 -0.296899 10 O s + 94 -0.183541 11 C py 64 -0.161051 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821212D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201632 6 C s 2 0.179596 1 C s + 56 0.172458 7 C s 11 0.169387 2 C s + 29 0.167800 4 C s 20 0.166925 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920246D-01 + MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.227030 4 C s 47 -0.222645 6 C s + 20 0.166759 3 C s 33 0.161865 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860716D-01 + MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195192 1 C s 11 -0.190790 2 C s + 38 0.181514 5 C s 42 0.162856 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512172D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261982 5 C s 42 0.240605 5 C s + 20 -0.184955 3 C s 11 0.154808 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837504D-01 + MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207911 11 C s 29 0.192654 4 C s + 96 0.171291 11 C s 84 0.168125 10 O px + 85 -0.162978 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473209D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258718 13 O py 20 -0.174181 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136175D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218094 7 C px 85 -0.178695 10 O py + 48 -0.172814 6 C px 11 0.152565 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915898D-01 + MO Center= 1.2D-01, -2.9D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.193215 13 O py 85 -0.189303 10 O py + 58 -0.183950 7 C py 94 0.175894 11 C py + 48 0.152204 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320822D-01 + MO Center= 1.4D-01, -1.0D+00, -8.5D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.195837 11 C py 22 0.194301 3 C py + 13 -0.185012 2 C py 85 -0.184334 10 O py + 124 -0.161120 17 H s 6 0.151282 1 C s + 48 0.150576 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099503D-01 + MO Center= 2.7D-01, -7.7D-01, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211701 8 O s 30 0.194988 4 C px + 57 -0.190794 7 C px 111 -0.170272 13 O px + 4 -0.164814 1 C py 12 0.158303 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.986694D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.288019 12 C py 41 0.216451 5 C pz + 76 0.209866 9 O py 40 -0.200666 5 C py + 105 0.172673 12 C s 78 -0.167716 9 O s + 101 0.168050 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.864490D-01 + MO Center= 4.4D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202843 4 C px 51 0.161747 6 C s + 85 -0.157756 10 O py 97 -0.158237 11 C px + 126 0.157232 18 H s 102 0.152666 12 C px + 113 0.150450 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730910D-01 + MO Center= 3.9D-01, 7.4D-01, 2.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.289625 9 O s 77 0.253944 9 O pz + 113 -0.226958 13 O pz 51 0.159427 6 C s + 74 0.150462 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.708938D-01 + MO Center= -9.5D-01, -6.9D-01, 3.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254082 8 O s 84 0.241455 10 O px + 87 0.203669 10 O s 66 -0.197746 8 O px + 67 -0.189680 8 O py 31 -0.165512 4 C py + 21 0.156738 3 C px 57 0.156363 7 C px + 65 0.155148 8 O s 92 -0.153259 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.602189D-01 + MO Center= -2.3D-01, 9.9D-01, 3.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222219 5 C px 102 0.196634 12 C px + 69 0.163320 8 O s 75 0.163781 9 O px + 86 -0.157591 10 O pz 95 -0.151253 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.534978D-01 + MO Center= -1.2D+00, 5.6D-02, 1.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.278199 11 C pz 86 0.257844 10 O pz + 68 0.249287 8 O pz 90 0.164078 10 O pz + 99 0.156214 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501208D-01 + MO Center= 5.7D-01, -8.5D-01, -2.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230071 1 C py 12 0.223458 2 C px + 122 0.191239 16 H s 13 0.189979 2 C py + 3 0.170858 1 C px 49 -0.169145 6 C py + 120 -0.168194 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.181265D-01 + MO Center= 4.6D-01, 2.7D+00, 2.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327668 5 C pz 130 0.257899 20 H s + 131 0.210216 20 H s 40 0.203698 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.087652D-01 + MO Center= 4.6D-01, 5.3D-02, 2.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274356 9 O pz 104 -0.196591 12 C pz + 113 0.195970 13 O pz 22 0.182734 3 C py + 81 0.153516 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038843D-01 + MO Center= -1.1D+00, 4.7D-01, -1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.278717 8 O px 84 0.278168 10 O px + 53 -0.178460 6 C py 85 0.177765 10 O py + 87 0.176508 10 O s 97 0.171783 11 C px + 70 0.168309 8 O px 93 -0.158802 11 C px + 51 -0.155153 6 C s 88 0.150742 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934794D-01 + MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.248785 13 O px 39 -0.230015 5 C px + 21 -0.222346 3 C px 30 0.204779 4 C px + 3 0.189154 1 C px 115 0.152056 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.835314D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217049 4 C py 4 0.197707 1 C py + 22 -0.192561 3 C py 13 -0.166617 2 C py + 23 0.167389 3 C pz 14 0.162513 2 C pz + 124 0.162196 17 H s 125 0.150325 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.688979D-01 + MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293627 9 O px 102 0.197870 12 C px + 79 0.185911 9 O px 57 -0.181758 7 C px + 30 -0.168419 4 C px 3 -0.163057 1 C px + 21 0.158439 3 C px 39 -0.153815 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637123D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273434 13 O pz 117 0.188327 13 O pz + 5 -0.186125 1 C pz 32 -0.186560 4 C pz + 112 -0.169935 13 O py 49 -0.158561 6 C py + 77 0.151171 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251836D-01 + MO Center= -1.7D+00, 1.6D-01, -5.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.425774 10 O pz 68 -0.369715 8 O pz + 90 0.334728 10 O pz 72 -0.260878 8 O pz + 111 0.204603 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.135472D-01 + MO Center= 3.1D-01, 7.7D-01, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.430888 13 O px 75 -0.342016 9 O px + 115 0.319122 13 O px 79 -0.242006 9 O px + 86 -0.209472 10 O pz 90 -0.153877 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883597D-01 + MO Center= -1.7D+00, -1.4D-01, 3.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.430880 8 O py 71 0.284177 8 O py + 76 -0.279076 9 O py 66 -0.276199 8 O px + 51 0.249275 6 C s 85 0.203326 10 O py + 98 0.199385 11 C py 89 0.195460 10 O py + 80 -0.180057 9 O py 87 -0.172167 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.843835D-01 + MO Center= -2.2D-01, 9.3D-01, 7.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478076 9 O py 80 0.310607 9 O py + 67 0.247420 8 O py 42 -0.200923 5 C s + 114 0.180988 13 O s 71 0.167092 8 O py + 66 -0.159893 8 O px 107 0.151374 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733297D-01 + MO Center= 3.9D-01, -1.4D+00, -1.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317110 6 C pz 32 -0.288484 4 C pz + 14 -0.236587 2 C pz 54 0.231412 6 C pz + 5 0.229493 1 C pz 68 -0.220857 8 O pz + 36 -0.204975 4 C pz 18 -0.165226 2 C pz + 72 -0.161822 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605957D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292254 3 C pz 59 -0.287777 7 C pz + 113 0.245031 13 O pz 14 -0.221023 2 C pz + 27 0.211754 3 C pz 117 0.200061 13 O pz + 5 0.194573 1 C pz 63 -0.173896 7 C pz + 18 -0.168556 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.436349D-02 + MO Center= -4.1D-01, -1.1D+00, -1.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.329313 11 C pz 36 0.317638 4 C pz + 54 0.280235 6 C pz 32 0.274631 4 C pz + 68 -0.273946 8 O pz 72 -0.263605 8 O pz + 9 -0.251347 1 C pz 99 0.245535 11 C pz + 59 -0.231427 7 C pz 63 -0.227566 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.973508D-02 + MO Center= 7.8D-01, -6.6D-01, 7.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.380561 2 C pz 9 0.371337 1 C pz + 27 -0.337585 3 C pz 63 -0.303643 7 C pz + 14 0.287618 2 C pz 59 -0.286260 7 C pz + 102 0.284014 12 C px 5 0.281630 1 C pz + 23 -0.253445 3 C pz 106 0.251616 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.190526D-03 + MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.482953 12 C px 106 0.405690 12 C px + 79 -0.341962 9 O px 75 -0.337905 9 O px + 129 0.322007 19 H s 133 -0.285679 21 H s + 27 0.229175 3 C pz 63 0.229692 7 C pz + 15 0.216032 2 C s 9 -0.203196 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.952958D-02 + MO Center= -2.6D-01, -1.2D+00, -1.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.449172 4 C pz 95 -0.442406 11 C pz + 99 -0.427358 11 C pz 27 -0.327095 3 C pz + 54 0.321428 6 C pz 18 -0.311135 2 C pz + 32 0.288847 4 C pz 72 0.273690 8 O pz + 50 0.258809 6 C pz 68 0.251864 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.946534D-02 + MO Center= -2.5D+00, 1.1D+00, -2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.327362 14 H s 87 -0.825455 10 O s + 96 0.506270 11 C s 52 0.440562 6 C px + 88 0.441372 10 O px 60 -0.373910 7 C s + 42 -0.363780 5 C s 129 0.354719 19 H s + 51 -0.275015 6 C s 84 0.275212 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.479032D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967809 18 H s 123 0.825184 16 H s + 33 -0.804772 4 C s 125 0.736815 17 H s + 24 -0.664694 3 C s 42 0.553685 5 C s + 121 0.496810 15 H s 15 -0.478281 2 C s + 114 0.459210 13 O s 6 -0.438381 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107695D-01 + MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.122712 5 C s 133 -1.126938 21 H s + 131 -0.973693 20 H s 129 -0.834697 19 H s + 105 -0.641180 12 C s 114 0.453008 13 O s + 123 -0.403161 16 H s 125 -0.401393 17 H s + 119 0.354263 14 H s 127 -0.320360 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.280933D-01 + MO Center= 7.6D-01, 2.5D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.019305 17 H s 133 -0.806516 21 H s + 129 -0.739638 19 H s 45 -0.708757 5 C pz + 24 -0.702704 3 C s 114 -0.585926 13 O s + 131 0.557462 20 H s 26 0.492614 3 C py + 42 0.487511 5 C s 127 0.468909 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408291D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.267398 16 H s 24 1.014410 3 C s + 121 -0.955645 15 H s 15 -0.920856 2 C s + 125 -0.856657 17 H s 33 -0.653312 4 C s + 127 0.629476 18 H s 6 0.592806 1 C s + 7 -0.591092 1 C px 129 -0.511400 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509923D-01 + MO Center= 4.5D-01, -5.8D-01, -9.3D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.761066 12 C s 131 -0.691926 20 H s + 54 0.513104 6 C pz 44 0.500952 5 C py + 33 0.480290 4 C s 9 -0.470610 1 C pz + 127 -0.459102 18 H s 27 0.416784 3 C pz + 36 -0.392388 4 C pz 18 0.364394 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594897D-01 + MO Center= 6.8D-01, 1.1D+00, 4.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.297362 20 H s 6 -0.800158 1 C s + 127 -0.789726 18 H s 133 -0.787548 21 H s + 121 0.715645 15 H s 96 0.645571 11 C s + 45 -0.598646 5 C pz 44 -0.593141 5 C py + 15 -0.585321 2 C s 33 0.561516 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672371D-01 + MO Center= 1.6D+00, 8.8D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.371817 18 H s 123 -1.052385 16 H s + 129 1.038685 19 H s 16 0.922990 2 C px + 34 -0.903110 4 C px 43 0.844383 5 C px + 33 -0.827396 4 C s 6 0.761922 1 C s + 133 -0.765499 21 H s 125 -0.720232 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727388D-01 + MO Center= 8.3D-01, 1.7D+00, -4.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.162707 19 H s 133 -1.003541 21 H s + 43 0.917674 5 C px 123 0.915536 16 H s + 127 -0.691718 18 H s 16 -0.687888 2 C px + 125 0.616510 17 H s 131 -0.595062 20 H s + 105 0.575072 12 C s 62 0.563689 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.836571D-01 + MO Center= -9.1D-04, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421566 15 H s 125 -1.113696 17 H s + 15 -1.058615 2 C s 60 0.991918 7 C s + 105 0.993913 12 C s 24 0.904809 3 C s + 8 0.776033 1 C py 26 -0.764513 3 C py + 7 0.687952 1 C px 35 0.670101 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147968D-01 + MO Center= -9.6D-01, -5.9D-02, -9.7D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.009304 11 C s 6 1.215809 1 C s + 105 1.092070 12 C s 52 0.875443 6 C px + 33 -0.788129 4 C s 121 -0.787375 15 H s + 51 -0.594636 6 C s 89 0.585086 10 O py + 87 -0.545305 10 O s 25 0.503085 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.284108D-01 + MO Center= 5.3D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.980114 12 C s 42 -1.304859 5 C s + 44 1.015577 5 C py 96 -0.988831 11 C s + 24 -0.843432 3 C s 45 -0.717358 5 C pz + 107 0.709765 12 C py 60 -0.574119 7 C s + 51 0.557614 6 C s 15 0.540546 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407322D-01 + MO Center= 1.3D-01, -7.6D-01, -8.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.161540 7 C s 33 -1.048426 4 C s + 51 -1.004467 6 C s 16 0.986562 2 C px + 26 0.950425 3 C py 125 0.836739 17 H s + 62 -0.729237 7 C py 17 -0.681644 2 C py + 98 -0.665277 11 C py 69 -0.613068 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689859D-01 + MO Center= 4.1D-01, 1.2D+00, 8.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.562287 12 C py 42 -1.437010 5 C s + 44 1.012578 5 C py 6 0.737557 1 C s + 53 0.733672 6 C py 78 0.706624 9 O s + 8 0.676380 1 C py 24 0.672186 3 C s + 45 -0.625324 5 C pz 123 0.599256 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807390D-01 + MO Center= 1.7D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.992570 4 C s 6 -1.483038 1 C s + 25 -1.407471 3 C px 96 1.125328 11 C s + 17 1.013237 2 C py 34 -0.983886 4 C px + 69 -0.888007 8 O s 97 -0.862149 11 C px + 51 0.794334 6 C s 7 -0.618856 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.125155D-01 + MO Center= 6.4D-01, -4.5D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.352384 3 C s 108 1.477122 12 C pz + 7 -1.308319 1 C px 78 -1.296449 9 O s + 53 1.089079 6 C py 8 1.058548 1 C py + 26 1.032119 3 C py 35 0.954253 4 C py + 34 0.913457 4 C px 60 -0.842257 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157819D-01 + MO Center= 6.8D-01, -1.1D+00, -4.4D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.464959 2 C s 35 -1.501891 4 C py + 6 1.195340 1 C s 97 -1.144075 11 C px + 24 -1.053293 3 C s 16 -0.998379 2 C px + 61 -0.982579 7 C px 52 -0.936749 6 C px + 8 0.925786 1 C py 51 -0.924132 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375947D-01 + MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.209426 7 C s 108 1.903287 12 C pz + 51 1.553358 6 C s 8 -1.520772 1 C py + 53 -1.500704 6 C py 78 -1.293232 9 O s + 6 -1.118036 1 C s 24 -0.982738 3 C s + 17 -0.904060 2 C py 116 0.895092 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.598624D-01 + MO Center= -3.5D-01, -6.9D-01, -8.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.920371 6 C s 97 -2.016581 11 C px + 33 -1.673892 4 C s 52 -1.486415 6 C px + 17 -1.443636 2 C py 96 -1.425176 11 C s + 61 1.135798 7 C px 53 0.880628 6 C py + 35 -0.671653 4 C py 98 0.631084 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.942496D-01 + MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.271913 1 C s 60 -2.173583 7 C s + 25 1.974036 3 C px 51 1.952739 6 C s + 98 -1.365506 11 C py 35 1.290400 4 C py + 69 -1.292709 8 O s 52 1.270422 6 C px + 61 1.174174 7 C px 15 -1.076103 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.916626D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.477843 1 C s 53 2.379028 6 C py + 15 -2.315449 2 C s 24 -2.043384 3 C s + 33 2.019828 4 C s 8 1.782285 1 C py + 16 1.718379 2 C px 34 -1.704919 4 C px + 62 -1.665982 7 C py 61 1.525748 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.991441D-01 + MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.125672 6 C py 6 2.011500 1 C s + 15 -1.849006 2 C s 24 -1.678159 3 C s + 8 1.654405 1 C py 34 -1.624124 4 C px + 61 1.615999 7 C px 33 1.571074 4 C s + 16 1.474907 2 C px 26 -1.319295 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.125886D-01 + MO Center= 2.0D-01, 2.1D-01, 1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.557994 6 C px 6 -1.303936 1 C s + 33 -1.291553 4 C s 7 -1.210140 1 C px + 60 -1.200035 7 C s 15 1.183451 2 C s + 35 -1.174729 4 C py 24 1.154167 3 C s + 62 1.068537 7 C py 61 0.972688 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 3 0 1515 1515 + data(b): 2.65e+08 1.57e+06 0.00e+00 7.94e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02909948 y = -0.01742410 z = 0.08464084 + + moments of inertia (a.u.) + ------------------ + 2476.654277146031 74.930830643500 63.870514496325 + 74.930830643500 1591.461468465962 -43.476292305024 + 63.870514496325 -43.476292305024 3667.971547213806 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.678303 -0.233915 -0.233915 1.146132 + 1 0 1 0 0.247075 -0.386895 -0.386895 1.020865 + 1 0 0 1 -0.785059 -3.476278 -3.476278 6.167496 + + 2 2 0 0 -51.912729 -400.465720 -400.465720 749.018711 + 2 1 1 0 -6.483738 22.510730 22.510730 -51.505199 + 2 1 0 1 0.267287 18.446027 18.446027 -36.624768 + 2 0 2 0 -44.760054 -660.100420 -660.100420 1275.440786 + 2 0 1 1 -2.913945 -6.282914 -6.282914 9.651882 + 2 0 0 2 -60.327319 -82.908381 -82.908381 105.489443 + + + Parallel integral file used 506 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.620851 -4.366987 0.403009 -0.000243 -0.000158 0.000096 + 2 C 3.748619 -1.651764 -0.713858 -0.000111 -0.000288 0.000139 + 3 C 1.697057 -5.609659 0.310831 0.000327 0.000321 -0.000206 + 4 C 3.892201 -4.246925 -0.262445 -0.000151 -0.000096 0.000070 + 5 C 0.852916 6.574726 -0.529575 0.000237 -0.000126 -0.000214 + 6 C -0.815121 -1.751466 -0.063400 -0.000576 -0.000345 0.000470 + 7 C 1.423043 -0.411731 -0.608661 0.000408 0.000534 -0.000508 + 8 O -5.312499 -1.937396 0.547870 0.000085 0.000020 -0.000116 + 9 O 0.809652 3.492964 2.912608 0.000090 0.000119 0.000161 + 10 O -3.595440 1.845477 -0.541292 0.000064 -0.000145 0.000307 + 11 C -3.397670 -0.690682 0.030832 0.000360 0.000037 -0.000199 + 12 C 0.999752 4.014392 0.665329 -0.000158 -0.000330 -0.000351 + 13 O 1.453483 2.182761 -1.205342 -0.000167 -0.000066 0.000301 + 14 H -5.377738 2.345064 -0.410362 -0.000082 0.000016 -0.000128 + 15 H -2.348504 -5.379567 0.828478 -0.000033 0.000176 -0.000035 + 16 H 5.416895 -0.550688 -1.156250 0.000012 0.000101 -0.000086 + 17 H 1.792642 -7.623172 0.679052 -0.000058 -0.000086 0.000139 + 18 H 5.708584 -5.193417 -0.350991 0.000088 0.000076 -0.000108 + 19 H -0.729141 6.614023 -1.860695 -0.000153 0.000056 0.000102 + 20 H 0.581285 8.004312 0.928439 -0.000122 0.000072 -0.000086 + 21 H 2.580864 6.974446 -1.593299 0.000183 0.000109 0.000252 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.55 | + ---------------------------------------- + | WALL | 0.07 | 17.55 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -648.49564856 -9.1D-06 0.00043 0.00009 0.01135 0.05478 1585.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39259 0.00016 + 2 Stretch 1 6 1.40966 -0.00017 + 3 Stretch 1 15 1.08334 -0.00007 + 4 Stretch 2 4 1.39599 -0.00007 + 5 Stretch 2 7 1.39577 -0.00008 + 6 Stretch 2 16 1.08336 0.00008 + 7 Stretch 3 4 1.40051 -0.00005 + 8 Stretch 3 17 1.08436 0.00011 + 9 Stretch 4 18 1.08487 0.00005 + 10 Stretch 5 12 1.49718 0.00007 + 11 Stretch 5 19 1.09430 0.00005 + 12 Stretch 5 20 1.09007 0.00000 + 13 Stretch 5 21 1.09440 0.00004 + 14 Stretch 6 7 1.41019 0.00033 + 15 Stretch 6 11 1.47826 -0.00043 + 16 Stretch 7 13 1.40888 -0.00020 + 17 Stretch 8 11 1.23970 -0.00011 + 18 Stretch 9 12 1.22494 0.00012 + 19 Stretch 10 11 1.37978 -0.00016 + 20 Stretch 10 14 0.98195 0.00007 + 21 Stretch 12 13 1.40607 -0.00018 + 22 Bend 1 3 4 119.66964 0.00007 + 23 Bend 1 3 17 119.92001 -0.00008 + 24 Bend 1 6 7 117.91665 0.00001 + 25 Bend 1 6 11 115.74413 0.00005 + 26 Bend 2 4 3 119.89804 0.00003 + 27 Bend 2 4 18 119.67024 -0.00008 + 28 Bend 2 7 6 120.81846 -0.00009 + 29 Bend 2 7 13 116.04796 0.00003 + 30 Bend 3 1 6 121.44889 -0.00009 + 31 Bend 3 1 15 121.13258 0.00014 + 32 Bend 3 4 18 120.43123 0.00006 + 33 Bend 4 2 7 120.24213 0.00006 + 34 Bend 4 2 16 121.44735 0.00001 + 35 Bend 4 3 17 120.41026 0.00001 + 36 Bend 5 12 9 127.56104 -0.00010 + 37 Bend 5 12 13 109.59312 0.00002 + 38 Bend 6 1 15 117.41791 -0.00005 + 39 Bend 6 7 13 123.05025 0.00006 + 40 Bend 6 11 8 124.12494 -0.00003 + 41 Bend 6 11 10 115.59939 0.00003 + 42 Bend 7 2 16 118.31034 -0.00008 + 43 Bend 7 6 11 126.33072 -0.00006 + 44 Bend 7 13 12 120.79842 0.00008 + 45 Bend 8 11 10 120.26913 -0.00001 + 46 Bend 9 12 13 122.83613 0.00007 + 47 Bend 11 10 14 108.61720 0.00003 + 48 Bend 12 5 19 109.19358 0.00001 + 49 Bend 12 5 20 109.63012 0.00005 + 50 Bend 12 5 21 110.41225 -0.00002 + 51 Bend 19 5 20 109.97059 -0.00009 + 52 Bend 19 5 21 107.72528 0.00010 + 53 Bend 20 5 21 109.88257 -0.00006 + 54 Torsion 1 3 4 2 0.60344 0.00002 + 55 Torsion 1 3 4 18 -179.65042 0.00002 + 56 Torsion 1 6 7 2 0.82907 0.00000 + 57 Torsion 1 6 7 13 177.37690 0.00001 + 58 Torsion 1 6 11 8 1.94878 -0.00006 + 59 Torsion 1 6 11 10 -177.12000 -0.00005 + 60 Torsion 2 4 3 17 -179.50634 0.00003 + 61 Torsion 2 7 6 11 -178.06096 0.00004 + 62 Torsion 2 7 13 12 -111.10481 -0.00006 + 63 Torsion 3 1 6 7 -0.54993 0.00001 + 64 Torsion 3 1 6 11 178.45733 -0.00003 + 65 Torsion 3 4 2 7 -0.32637 -0.00001 + 66 Torsion 3 4 2 16 179.83378 0.00001 + 67 Torsion 4 2 7 6 -0.40343 0.00000 + 68 Torsion 4 2 7 13 -177.18296 -0.00001 + 69 Torsion 4 3 1 6 -0.15809 -0.00001 + 70 Torsion 4 3 1 15 179.54681 -0.00001 + 71 Torsion 5 12 13 7 -173.62278 -0.00012 + 72 Torsion 6 1 3 17 179.95115 -0.00002 + 73 Torsion 6 7 2 16 179.44138 -0.00002 + 74 Torsion 6 7 13 12 72.19490 -0.00007 + 75 Torsion 6 11 10 14 -179.65310 -0.00007 + 76 Torsion 7 2 4 18 179.92554 -0.00002 + 77 Torsion 7 6 1 15 179.73463 0.00000 + 78 Torsion 7 6 11 8 -179.14010 -0.00010 + 79 Torsion 7 6 11 10 1.79112 -0.00009 + 80 Torsion 7 13 12 9 7.43292 -0.00008 + 81 Torsion 8 11 10 14 1.23947 -0.00006 + 82 Torsion 9 12 5 19 -119.26384 -0.00000 + 83 Torsion 9 12 5 20 1.27474 -0.00007 + 84 Torsion 9 12 5 21 122.47326 -0.00012 + 85 Torsion 11 6 1 15 -1.25810 -0.00003 + 86 Torsion 11 6 7 13 -1.51313 0.00005 + 87 Torsion 13 7 2 16 2.66185 -0.00003 + 88 Torsion 13 12 5 19 61.85515 0.00004 + 89 Torsion 13 12 5 20 -177.60626 -0.00003 + 90 Torsion 13 12 5 21 -56.40775 -0.00008 + 91 Torsion 15 1 3 17 -0.34395 -0.00002 + 92 Torsion 16 2 4 18 0.08569 0.00000 + 93 Torsion 17 3 4 18 0.23981 0.00003 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1564.7 + Time prior to 1st pass: 1564.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.211D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66277 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956216917 -1.43D+03 1.16D-04 1.18D-04 1583.2 + d= 0,ls=0.0,diis 2 -648.4956533090 -3.16D-05 1.71D-05 1.76D-06 1589.8 + d= 0,ls=0.0,diis 3 -648.4956535510 -2.42D-07 8.05D-06 1.48D-06 1596.3 + + + Total DFT energy = -648.495653551015 + One electron energy = -2428.303431052380 + Coulomb energy = 1087.446024121747 + Exchange-Corr. energy = -86.122337885351 + Nuclear repulsion energy = 778.484091264968 + + Numeric. integr. density = 93.999969173281 + + Total iterative time = 31.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019862D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123254D+00 + MO Center= -1.5D+00, 4.7D-01, -3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323006 10 O s 83 0.300938 10 O s + 92 0.210810 11 C s 65 0.200107 8 O s + 114 0.193727 13 O s 69 0.184105 8 O s + 110 0.160192 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113935D+00 + MO Center= -4.0D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324912 13 O s 110 0.288783 13 O s + 74 0.214321 9 O s 78 0.208707 9 O s + 101 0.205088 12 C s 87 -0.172569 10 O s + 83 -0.159957 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.039955D+00 + MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -0.351303 9 O s 114 0.351972 13 O s + 78 -0.347557 9 O s 110 0.278879 13 O s + 104 -0.217616 12 C pz 73 0.159067 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030039D+00 + MO Center= -2.3D+00, -2.1D-01, 4.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377459 8 O s 65 0.351493 8 O s + 87 -0.351807 10 O s 83 -0.296993 10 O s + 94 -0.183235 11 C py 64 -0.161034 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821379D-01 + MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201675 6 C s 2 0.179566 1 C s + 56 0.172546 7 C s 11 0.169390 2 C s + 29 0.167740 4 C s 20 0.166864 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920303D-01 + MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226766 4 C s 47 -0.222058 6 C s + 20 0.167162 3 C s 33 0.161675 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860880D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195271 1 C s 11 -0.191161 2 C s + 38 0.181116 5 C s 42 0.162516 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.512453D-01 + MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261896 5 C s 42 0.240546 5 C s + 20 -0.185037 3 C s 11 0.154831 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837281D-01 + MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207873 11 C s 29 0.192649 4 C s + 96 0.171260 11 C s 84 0.168044 10 O px + 85 -0.162822 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.473066D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258660 13 O py 20 -0.174171 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.136589D-01 + MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218130 7 C px 85 -0.178281 10 O py + 48 -0.173214 6 C px 11 0.152541 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915663D-01 + MO Center= 1.1D-01, -2.9D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.193012 13 O py 85 -0.189476 10 O py + 58 -0.183766 7 C py 94 0.175966 11 C py + 48 0.151896 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320641D-01 + MO Center= 1.4D-01, -1.0D+00, -8.7D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.195639 11 C py 22 0.194468 3 C py + 13 -0.184962 2 C py 85 -0.184264 10 O py + 124 -0.161181 17 H s 6 0.151195 1 C s + 48 0.150399 6 C px + + Vector 27 Occ=2.000000D+00 E=-5.099633D-01 + MO Center= 2.7D-01, -7.7D-01, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.211515 8 O s 30 0.195036 4 C px + 57 -0.191006 7 C px 111 -0.170381 13 O px + 4 -0.164873 1 C py 12 0.158566 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.987100D-01 + MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.287845 12 C py 41 0.216641 5 C pz + 76 0.209711 9 O py 40 -0.200574 5 C py + 105 0.172746 12 C s 78 -0.167870 9 O s + 101 0.168124 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.864438D-01 + MO Center= 4.3D-01, -2.2D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202764 4 C px 51 0.161705 6 C s + 85 -0.157769 10 O py 97 -0.158288 11 C px + 126 0.157103 18 H s 102 0.152857 12 C px + 113 0.150541 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730687D-01 + MO Center= 4.0D-01, 7.6D-01, 2.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.291811 9 O s 77 0.255831 9 O pz + 113 -0.228155 13 O pz 51 0.158243 6 C s + 74 0.151607 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.709049D-01 + MO Center= -9.6D-01, -7.1D-01, 3.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254767 8 O s 84 0.243272 10 O px + 87 0.205205 10 O s 66 -0.197278 8 O px + 67 -0.190561 8 O py 31 -0.165088 4 C py + 57 0.158803 7 C px 21 0.157687 3 C px + 65 0.155382 8 O s 92 -0.153411 11 C s + + Vector 32 Occ=2.000000D+00 E=-4.602283D-01 + MO Center= -2.2D-01, 9.8D-01, 3.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.222120 5 C px 102 0.196348 12 C px + 75 0.163875 9 O px 69 0.162948 8 O s + 86 -0.157536 10 O pz 95 -0.150679 11 C pz + + Vector 33 Occ=2.000000D+00 E=-4.534677D-01 + MO Center= -1.2D+00, 5.6D-02, 1.8D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.277704 11 C pz 86 0.257474 10 O pz + 68 0.249785 8 O pz 90 0.163878 10 O pz + 99 0.156158 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501208D-01 + MO Center= 5.7D-01, -8.5D-01, -2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229849 1 C py 12 0.223613 2 C px + 122 0.191258 16 H s 13 0.189697 2 C py + 3 0.170888 1 C px 49 -0.168974 6 C py + 120 -0.168199 15 H s + + Vector 35 Occ=2.000000D+00 E=-4.181519D-01 + MO Center= 4.6D-01, 2.7D+00, 2.1D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327508 5 C pz 130 0.257730 20 H s + 131 0.210070 20 H s 40 0.203466 5 C py + + Vector 36 Occ=2.000000D+00 E=-4.087811D-01 + MO Center= 4.6D-01, 5.2D-02, 2.2D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.274074 9 O pz 104 -0.196362 12 C pz + 113 0.195965 13 O pz 22 0.182978 3 C py + 81 0.153373 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038928D-01 + MO Center= -1.1D+00, 4.6D-01, -1.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.279130 8 O px 84 0.278234 10 O px + 53 -0.178484 6 C py 85 0.177716 10 O py + 87 0.176642 10 O s 97 0.172011 11 C px + 70 0.168553 8 O px 93 -0.158847 11 C px + 51 -0.155366 6 C s 88 0.150755 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.934609D-01 + MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.249045 13 O px 39 -0.229870 5 C px + 21 -0.222201 3 C px 30 0.204804 4 C px + 3 0.188902 1 C px 115 0.152219 13 O px + + Vector 39 Occ=2.000000D+00 E=-3.835515D-01 + MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217017 4 C py 4 0.197750 1 C py + 22 -0.192642 3 C py 13 -0.166772 2 C py + 23 0.167078 3 C pz 14 0.162330 2 C pz + 124 0.162215 17 H s 125 0.150327 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.688976D-01 + MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.293211 9 O px 102 0.197759 12 C px + 79 0.185658 9 O px 57 -0.181637 7 C px + 30 -0.168696 4 C px 3 -0.163317 1 C px + 21 0.158499 3 C px 39 -0.153642 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.637244D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.273337 13 O pz 117 0.188255 13 O pz + 5 -0.186055 1 C pz 32 -0.186412 4 C pz + 112 -0.169970 13 O py 49 -0.158651 6 C py + 77 0.151147 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251667D-01 + MO Center= -1.7D+00, 1.7D-01, -5.0D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.424954 10 O pz 68 -0.369385 8 O pz + 90 0.334074 10 O pz 72 -0.260642 8 O pz + 111 0.205028 13 O px 115 0.150162 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.136126D-01 + MO Center= 3.1D-01, 7.7D-01, 1.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.430076 13 O px 75 -0.342121 9 O px + 115 0.318531 13 O px 79 -0.242029 9 O px + 86 -0.209657 10 O pz 90 -0.154031 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.883580D-01 + MO Center= -1.7D+00, -1.5D-01, 3.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.431607 8 O py 71 0.284653 8 O py + 66 -0.276477 8 O px 76 -0.277827 9 O py + 51 0.249775 6 C s 85 0.203439 10 O py + 98 0.199469 11 C py 89 0.195552 10 O py + 80 -0.179255 9 O py 87 -0.172364 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.843948D-01 + MO Center= -2.1D-01, 9.3D-01, 7.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478549 9 O py 80 0.310957 9 O py + 67 0.246086 8 O py 42 -0.201084 5 C s + 114 0.181071 13 O s 71 0.166278 8 O py + 66 -0.158559 8 O px 107 0.151597 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.733142D-01 + MO Center= 3.9D-01, -1.4D+00, -1.7D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317107 6 C pz 32 -0.288422 4 C pz + 14 -0.236110 2 C pz 54 0.231229 6 C pz + 5 0.228992 1 C pz 68 -0.220778 8 O pz + 36 -0.204924 4 C pz 18 -0.164858 2 C pz + 72 -0.161718 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605979D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292272 3 C pz 59 -0.287737 7 C pz + 113 0.245004 13 O pz 14 -0.221235 2 C pz + 27 0.211752 3 C pz 117 0.200013 13 O pz + 5 0.194861 1 C pz 63 -0.173875 7 C pz + 18 -0.168689 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.435633D-02 + MO Center= -4.0D-01, -1.1D+00, -9.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.328967 11 C pz 36 0.317608 4 C pz + 54 0.279772 6 C pz 32 0.274547 4 C pz + 68 -0.273634 8 O pz 72 -0.263263 8 O pz + 9 -0.251321 1 C pz 99 0.245549 11 C pz + 59 -0.231563 7 C pz 63 -0.227972 7 C pz + + Vector 49 Occ=0.000000D+00 E=-1.979699D-02 + MO Center= 7.8D-01, -6.5D-01, 7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.380248 2 C pz 9 0.370737 1 C pz + 27 -0.336490 3 C pz 63 -0.302558 7 C pz + 14 0.287323 2 C pz 59 -0.285277 7 C pz + 102 0.285864 12 C px 5 0.281218 1 C pz + 23 -0.252645 3 C pz 106 0.253125 12 C px + + Vector 50 Occ=0.000000D+00 E=-5.206867D-03 + MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.481505 12 C px 106 0.404464 12 C px + 79 -0.340922 9 O px 75 -0.336905 9 O px + 129 0.322197 19 H s 133 -0.283998 21 H s + 27 0.230646 3 C pz 63 0.231048 7 C pz + 15 0.215843 2 C s 9 -0.204559 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.948393D-02 + MO Center= -2.6D-01, -1.2D+00, -1.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448953 4 C pz 95 -0.441597 11 C pz + 99 -0.426553 11 C pz 27 -0.327016 3 C pz + 54 0.322052 6 C pz 18 -0.310984 2 C pz + 32 0.288782 4 C pz 72 0.273280 8 O pz + 50 0.258882 6 C pz 68 0.251530 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.944846D-02 + MO Center= -2.5D+00, 1.1D+00, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.326945 14 H s 87 -0.825260 10 O s + 96 0.506530 11 C s 52 0.440847 6 C px + 88 0.441152 10 O px 60 -0.373800 7 C s + 42 -0.364287 5 C s 129 0.355338 19 H s + 51 -0.274723 6 C s 84 0.275112 10 O px + + Vector 53 Occ=0.000000D+00 E= 8.478790D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.967267 18 H s 123 0.825113 16 H s + 33 -0.804435 4 C s 125 0.736411 17 H s + 24 -0.664608 3 C s 42 0.554210 5 C s + 121 0.497043 15 H s 15 -0.478175 2 C s + 114 0.459631 13 O s 6 -0.438445 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.107775D-01 + MO Center= 6.0D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.122753 5 C s 133 -1.125381 21 H s + 131 -0.973708 20 H s 129 -0.836586 19 H s + 105 -0.640665 12 C s 114 0.452787 13 O s + 123 -0.403185 16 H s 125 -0.401790 17 H s + 119 0.354586 14 H s 127 -0.320780 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.281096D-01 + MO Center= 7.6D-01, 2.5D-01, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.020338 17 H s 133 -0.808952 21 H s + 129 -0.737015 19 H s 45 -0.708759 5 C pz + 24 -0.703268 3 C s 114 -0.586000 13 O s + 131 0.558335 20 H s 26 0.492926 3 C py + 42 0.487594 5 C s 127 0.469338 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408259D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.267127 16 H s 24 1.013295 3 C s + 121 -0.954817 15 H s 15 -0.921139 2 C s + 125 -0.854945 17 H s 33 -0.652566 4 C s + 127 0.628891 18 H s 6 0.591153 1 C s + 7 -0.591032 1 C px 129 -0.509453 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509753D-01 + MO Center= 4.5D-01, -6.0D-01, -9.6D-03, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.760727 12 C s 131 -0.685960 20 H s + 54 0.513253 6 C pz 44 0.499715 5 C py + 33 0.484361 4 C s 9 -0.471231 1 C pz + 127 -0.462467 18 H s 27 0.416918 3 C pz + 36 -0.392497 4 C pz 18 0.363751 2 C pz + + Vector 58 Occ=0.000000D+00 E= 1.594096D-01 + MO Center= 6.7D-01, 1.2D+00, 4.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.299544 20 H s 6 -0.793791 1 C s + 133 -0.795702 21 H s 127 -0.781166 18 H s + 121 0.712335 15 H s 96 0.644510 11 C s + 45 -0.598984 5 C pz 44 -0.595326 5 C py + 15 -0.584136 2 C s 33 0.555794 4 C s + + Vector 59 Occ=0.000000D+00 E= 1.672441D-01 + MO Center= 1.6D+00, 8.3D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.375230 18 H s 123 -1.056097 16 H s + 129 1.040468 19 H s 16 0.923388 2 C px + 34 -0.904669 4 C px 43 0.843207 5 C px + 33 -0.829789 4 C s 6 0.767230 1 C s + 133 -0.763013 21 H s 125 -0.715941 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727193D-01 + MO Center= 8.3D-01, 1.7D+00, -4.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.160203 19 H s 133 -1.000215 21 H s + 43 0.915593 5 C px 123 0.915999 16 H s + 16 -0.688296 2 C px 127 -0.691548 18 H s + 125 0.614004 17 H s 131 -0.600746 20 H s + 105 0.580359 12 C s 62 0.563488 7 C py + + Vector 61 Occ=0.000000D+00 E= 1.836473D-01 + MO Center= 1.5D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421611 15 H s 125 -1.117484 17 H s + 15 -1.058012 2 C s 60 0.991846 7 C s + 105 0.992960 12 C s 24 0.905774 3 C s + 8 0.776842 1 C py 26 -0.767384 3 C py + 7 0.688912 1 C px 35 0.670848 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.146807D-01 + MO Center= -9.6D-01, -5.8D-02, -1.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.006592 11 C s 6 1.216261 1 C s + 105 1.092064 12 C s 52 0.876002 6 C px + 33 -0.787188 4 C s 121 -0.788658 15 H s + 51 -0.593763 6 C s 89 0.584008 10 O py + 87 -0.544751 10 O s 25 0.503060 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.283578D-01 + MO Center= 5.2D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.977860 12 C s 42 -1.302688 5 C s + 44 1.012988 5 C py 96 -0.990662 11 C s + 24 -0.843298 3 C s 45 -0.717580 5 C pz + 107 0.708275 12 C py 60 -0.579578 7 C s + 51 0.560857 6 C s 15 0.540798 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407041D-01 + MO Center= 1.3D-01, -7.6D-01, -8.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.160208 7 C s 33 -1.048225 4 C s + 51 -1.003214 6 C s 16 0.986362 2 C px + 26 0.949644 3 C py 125 0.836603 17 H s + 62 -0.728696 7 C py 17 -0.681635 2 C py + 98 -0.663844 11 C py 69 -0.611484 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.689222D-01 + MO Center= 4.1D-01, 1.2D+00, 8.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.563434 12 C py 42 -1.437920 5 C s + 44 1.013473 5 C py 6 0.734674 1 C s + 53 0.731638 6 C py 78 0.707248 9 O s + 8 0.675404 1 C py 24 0.668867 3 C s + 45 -0.626232 5 C pz 123 0.598871 16 H s + + Vector 66 Occ=0.000000D+00 E= 2.807109D-01 + MO Center= 1.5D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.992184 4 C s 6 -1.483881 1 C s + 25 -1.408172 3 C px 96 1.126316 11 C s + 17 1.012833 2 C py 34 -0.984526 4 C px + 69 -0.889617 8 O s 97 -0.863247 11 C px + 51 0.793820 6 C s 7 -0.618441 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.124986D-01 + MO Center= 6.2D-01, -4.2D-01, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.337781 3 C s 108 1.490262 12 C pz + 78 -1.306544 9 O s 7 -1.296307 1 C px + 53 1.100223 6 C py 8 1.070226 1 C py + 26 1.025713 3 C py 35 0.933526 4 C py + 34 0.913757 4 C px 60 -0.844880 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157478D-01 + MO Center= 7.0D-01, -1.1D+00, -8.9D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.474908 2 C s 35 -1.514926 4 C py + 6 1.196690 1 C s 97 -1.135437 11 C px + 24 -1.086708 3 C s 16 -0.996262 2 C px + 61 -0.983605 7 C px 52 -0.935949 6 C px + 51 -0.917020 6 C s 8 0.907902 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.375566D-01 + MO Center= 3.8D-01, 2.8D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.209410 7 C s 108 1.898730 12 C pz + 51 1.560092 6 C s 8 -1.523838 1 C py + 53 -1.500833 6 C py 78 -1.289529 9 O s + 6 -1.118893 1 C s 24 -0.984859 3 C s + 17 -0.907343 2 C py 116 0.894373 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.597597D-01 + MO Center= -3.5D-01, -6.9D-01, -8.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.915675 6 C s 97 -2.015851 11 C px + 33 -1.674064 4 C s 52 -1.485787 6 C px + 17 -1.443969 2 C py 96 -1.422427 11 C s + 61 1.133823 7 C px 53 0.881002 6 C py + 35 -0.673993 4 C py 98 0.631000 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.942647D-01 + MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.270151 1 C s 60 -2.173544 7 C s + 25 1.974715 3 C px 51 1.957981 6 C s + 98 -1.361354 11 C py 35 1.291445 4 C py + 69 -1.291980 8 O s 52 1.269900 6 C px + 61 1.175138 7 C px 15 -1.077819 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.917381D-01 + MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.474096 1 C s 53 2.374602 6 C py + 15 -2.311084 2 C s 24 -2.039847 3 C s + 33 2.016914 4 C s 8 1.779290 1 C py + 16 1.715681 2 C px 34 -1.701524 4 C px + 62 -1.664909 7 C py 61 1.520919 7 C px + + Vector 73 Occ=0.000000D+00 E= 4.991042D-01 + MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.130375 6 C py 6 2.015601 1 C s + 15 -1.851333 2 C s 24 -1.680463 3 C s + 8 1.658254 1 C py 34 -1.626980 4 C px + 61 1.619885 7 C px 33 1.573346 4 C s + 16 1.477544 2 C px 26 -1.321318 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.124834D-01 + MO Center= 2.0D-01, 2.1D-01, 1.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.550245 6 C px 6 -1.301640 1 C s + 33 -1.288948 4 C s 7 -1.203729 1 C px + 60 -1.196639 7 C s 15 1.181983 2 C s + 35 -1.166716 4 C py 24 1.152038 3 C s + 62 1.066615 7 C py 61 0.964497 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265289728 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 506 2 0 1010 1010 + data(b): 2.65e+08 1.05e+06 0.00e+00 5.30e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02939647 y = -0.01719633 z = 0.08519511 + + moments of inertia (a.u.) + ------------------ + 2476.496381286577 76.208284400113 64.930125104660 + 76.208284400113 1591.295174566499 -43.083661240215 + 64.930125104660 -43.083661240215 3667.005511223593 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.679625 -0.220594 -0.220594 1.120814 + 1 0 1 0 0.245418 -0.397269 -0.397269 1.039956 + 1 0 0 1 -0.787008 -3.500350 -3.500350 6.213692 + + 2 2 0 0 -51.905978 -400.342764 -400.342764 748.779550 + 2 1 1 0 -6.470280 22.841327 22.841327 -52.152934 + 2 1 0 1 0.304081 18.725338 18.725338 -37.146596 + 2 0 2 0 -44.744401 -659.972781 -659.972781 1275.201161 + 2 0 1 1 -2.896519 -6.182351 -6.182351 9.468183 + 2 0 0 2 -60.335045 -82.997239 -82.997239 105.659434 + + + Parallel integral file used 506 records with 0 large values + + Line search: + step= 1.00 grad=-5.5D-06 hess= 5.1D-07 energy= -648.495654 mode=accept + new step= 1.00 predicted energy= -648.495654 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32806660 -2.31068422 0.21337739 + 2 C 6.0000 1.98423467 -0.87426040 -0.37768087 + 3 C 6.0000 0.89815458 -2.96873944 0.16388817 + 4 C 6.0000 2.05987132 -2.24767155 -0.13946022 + 5 C 6.0000 0.45121939 3.47903733 -0.27993627 + 6 C 6.0000 -0.43075193 -0.92652512 -0.03319091 + 7 C 6.0000 0.75361300 -0.21785607 -0.32167537 + 8 O 8.0000 -2.81028408 -1.02297915 0.29612791 + 9 O 8.0000 0.42340794 1.84775478 1.54145513 + 10 O 8.0000 -1.90258366 0.97611808 -0.29117438 + 11 C 6.0000 -1.79739506 -0.36472625 0.01747526 + 12 C 6.0000 0.52745043 2.12411944 0.35246240 + 13 O 8.0000 0.77029581 1.15519537 -0.63715689 + 14 H 1.0000 -2.84558823 1.24091773 -0.22059177 + 15 H 1.0000 -1.24231228 -2.84650292 0.43869018 + 16 H 1.0000 2.86720222 -0.29181774 -0.61152580 + 17 H 1.0000 0.94856813 -4.03427540 0.35818874 + 18 H 1.0000 3.02082386 -2.74884163 -0.18677099 + 19 H 1.0000 -0.38690780 3.50131341 -0.98318089 + 20 H 1.0000 0.30963100 4.23555962 0.49199935 + 21 H 1.0000 1.36502539 3.68909301 -0.84423592 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.4840912650 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1208136928 1.0399561053 6.2136920591 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495653551015 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619956 -4.366560 0.403225 -0.000116 -0.000108 0.000091 + 2 C 3.749660 -1.652113 -0.713713 -0.000061 -0.000226 0.000124 + 3 C 1.697266 -5.610104 0.309704 0.000254 0.000190 -0.000183 + 4 C 3.892592 -4.247483 -0.263542 -0.000119 -0.000050 0.000054 + 5 C 0.852681 6.574427 -0.529003 0.000224 -0.000169 -0.000301 + 6 C -0.814003 -1.750879 -0.062722 -0.000377 -0.000298 0.000421 + 7 C 1.424122 -0.411688 -0.607878 0.000267 0.000459 -0.000426 + 8 O -5.310667 -1.933150 0.559601 -0.000014 0.000018 -0.000084 + 9 O 0.800125 3.491750 2.912928 0.000062 0.000037 0.000419 + 10 O -3.595362 1.844596 -0.550240 0.000078 -0.000095 0.000271 + 11 C -3.396584 -0.689233 0.033023 0.000358 0.000042 -0.000204 + 12 C 0.996737 4.014004 0.666057 -0.000135 -0.000233 -0.000515 + 13 O 1.455648 2.183003 -1.204052 -0.000170 -0.000053 0.000251 + 14 H -5.377382 2.344994 -0.416858 -0.000135 0.000035 -0.000116 + 15 H -2.347630 -5.379111 0.829004 -0.000041 0.000138 -0.000038 + 16 H 5.418227 -0.551456 -1.155616 -0.000001 0.000061 -0.000071 + 17 H 1.792534 -7.623675 0.676879 -0.000049 -0.000049 0.000128 + 18 H 5.708529 -5.194557 -0.352946 0.000054 0.000072 -0.000104 + 19 H -0.731150 6.616523 -1.857942 -0.000120 0.000082 0.000100 + 20 H 0.585118 8.004047 0.929744 -0.000116 0.000036 -0.000056 + 21 H 2.579524 6.971375 -1.595375 0.000157 0.000111 0.000238 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.55 | + ---------------------------------------- + | WALL | 0.07 | 17.55 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -648.49565355 -5.0D-06 0.00039 0.00008 0.00274 0.01172 1649.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39252 0.00012 + 2 Stretch 1 6 1.40969 -0.00012 + 3 Stretch 1 15 1.08338 -0.00004 + 4 Stretch 2 4 1.39597 -0.00007 + 5 Stretch 2 7 1.39586 -0.00005 + 6 Stretch 2 16 1.08331 0.00005 + 7 Stretch 3 4 1.40055 -0.00004 + 8 Stretch 3 17 1.08428 0.00007 + 9 Stretch 4 18 1.08482 0.00002 + 10 Stretch 5 12 1.49718 0.00006 + 11 Stretch 5 19 1.09431 0.00003 + 12 Stretch 5 20 1.09007 0.00000 + 13 Stretch 5 21 1.09435 0.00003 + 14 Stretch 6 7 1.41002 0.00020 + 15 Stretch 6 11 1.47848 -0.00027 + 16 Stretch 7 13 1.40893 -0.00021 + 17 Stretch 8 11 1.23971 -0.00002 + 18 Stretch 9 12 1.22511 0.00039 + 19 Stretch 10 11 1.37992 -0.00009 + 20 Stretch 10 14 0.98202 0.00013 + 21 Stretch 12 13 1.40611 -0.00019 + 22 Bend 1 3 4 119.65748 0.00003 + 23 Bend 1 3 17 119.93190 -0.00005 + 24 Bend 1 6 7 117.91053 0.00001 + 25 Bend 1 6 11 115.74966 0.00007 + 26 Bend 2 4 3 119.90378 0.00002 + 27 Bend 2 4 18 119.67447 -0.00007 + 28 Bend 2 7 6 120.82335 -0.00006 + 29 Bend 2 7 13 116.03069 0.00002 + 30 Bend 3 1 6 121.46197 -0.00006 + 31 Bend 3 1 15 121.11616 0.00011 + 32 Bend 3 4 18 120.42127 0.00005 + 33 Bend 4 2 7 120.23663 0.00005 + 34 Bend 4 2 16 121.44225 0.00000 + 35 Bend 4 3 17 120.41054 0.00002 + 36 Bend 5 12 9 127.57242 -0.00007 + 37 Bend 5 12 13 109.57982 -0.00001 + 38 Bend 6 1 15 117.42116 -0.00005 + 39 Bend 6 7 13 123.06263 0.00005 + 40 Bend 6 11 8 124.13705 -0.00000 + 41 Bend 6 11 10 115.59581 0.00004 + 42 Bend 7 2 16 118.32092 -0.00006 + 43 Bend 7 6 11 126.33175 -0.00008 + 44 Bend 7 13 12 120.79043 0.00006 + 45 Bend 8 11 10 120.26026 -0.00004 + 46 Bend 9 12 13 122.83844 0.00008 + 47 Bend 11 10 14 108.61062 0.00003 + 48 Bend 12 5 19 109.19996 0.00004 + 49 Bend 12 5 20 109.60671 0.00001 + 50 Bend 12 5 21 110.42603 -0.00000 + 51 Bend 19 5 20 109.96686 -0.00008 + 52 Bend 19 5 21 107.71357 0.00009 + 53 Bend 20 5 21 109.90154 -0.00005 + 54 Torsion 1 3 4 2 0.59693 0.00002 + 55 Torsion 1 3 4 18 -179.65703 0.00002 + 56 Torsion 1 6 7 2 0.83426 0.00000 + 57 Torsion 1 6 7 13 177.38150 0.00001 + 58 Torsion 1 6 11 8 2.21536 -0.00005 + 59 Torsion 1 6 11 10 -176.82982 -0.00004 + 60 Torsion 2 4 3 17 -179.50758 0.00003 + 61 Torsion 2 7 6 11 -178.08493 0.00004 + 62 Torsion 2 7 13 12 -111.26011 -0.00007 + 63 Torsion 3 1 6 7 -0.57723 0.00000 + 64 Torsion 3 1 6 11 178.45609 -0.00003 + 65 Torsion 3 4 2 7 -0.34163 -0.00001 + 66 Torsion 3 4 2 16 179.82119 0.00001 + 67 Torsion 4 2 7 6 -0.38771 0.00000 + 68 Torsion 4 2 7 13 -177.16762 -0.00000 + 69 Torsion 4 3 1 6 -0.12988 -0.00001 + 70 Torsion 4 3 1 15 179.55655 -0.00001 + 71 Torsion 5 12 13 7 -173.62544 -0.00013 + 72 Torsion 6 1 3 17 179.97412 -0.00002 + 73 Torsion 6 7 2 16 179.45449 -0.00002 + 74 Torsion 6 7 13 12 72.03951 -0.00007 + 75 Torsion 6 11 10 14 -179.64210 -0.00006 + 76 Torsion 7 2 4 18 179.91042 -0.00002 + 77 Torsion 7 6 1 15 179.72520 0.00001 + 78 Torsion 7 6 11 8 -178.84502 -0.00008 + 79 Torsion 7 6 11 10 2.10980 -0.00008 + 80 Torsion 7 13 12 9 7.40876 -0.00008 + 81 Torsion 8 11 10 14 1.27286 -0.00005 + 82 Torsion 9 12 5 19 -118.98521 0.00000 + 83 Torsion 9 12 5 20 1.53836 -0.00007 + 84 Torsion 9 12 5 21 122.75411 -0.00012 + 85 Torsion 11 6 1 15 -1.24148 -0.00003 + 86 Torsion 11 6 7 13 -1.53769 0.00004 + 87 Torsion 13 7 2 16 2.67458 -0.00002 + 88 Torsion 13 12 5 19 62.11114 0.00004 + 89 Torsion 13 12 5 20 -177.36530 -0.00003 + 90 Torsion 13 12 5 21 -56.14955 -0.00008 + 91 Torsion 15 1 3 17 -0.33944 -0.00002 + 92 Torsion 16 2 4 18 0.07324 0.00000 + 93 Torsion 17 3 4 18 0.23846 0.00003 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1628.4 + Time prior to 1st pass: 1628.4 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.957D+06 #integrals = 2.214D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66277 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4941407640 -1.43D+03 8.08D-04 5.66D-03 1647.0 + d= 0,ls=0.0,diis 2 -648.4956581136 -1.52D-03 1.28D-04 8.67D-05 1653.5 + d= 0,ls=0.0,diis 3 -648.4956618504 -3.74D-06 7.70D-05 1.52D-04 1660.0 + d= 0,ls=0.0,diis 4 -648.4956758962 -1.40D-05 2.26D-05 1.44D-05 1666.5 + d= 0,ls=0.0,diis 5 -648.4956772727 -1.38D-06 7.08D-06 1.43D-06 1673.0 + d= 0,ls=0.0,diis 6 -648.4956774151 -1.42D-07 2.14D-06 4.00D-08 1679.5 + + + Total DFT energy = -648.495677415138 + One electron energy = -2428.620123461484 + Coulomb energy = 1087.601960437071 + Exchange-Corr. energy = -86.121305930901 + Nuclear repulsion energy = 778.643791540176 + + Numeric. integr. density = 93.999970367004 + + Total iterative time = 51.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019873D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123122D+00 + MO Center= -1.5D+00, 4.8D-01, -2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320701 10 O s 83 0.298971 10 O s + 92 0.209991 11 C s 65 0.200105 8 O s + 114 0.195525 13 O s 69 0.184383 8 O s + 110 0.161766 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113891D+00 + MO Center= -6.2D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322143 13 O s 110 0.286564 13 O s + 74 0.214753 9 O s 78 0.209069 9 O s + 101 0.204533 12 C s 87 -0.174506 10 O s + 83 -0.161809 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040138D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353737 13 O s 74 -0.350352 9 O s + 78 -0.346710 9 O s 110 0.280337 13 O s + 104 -0.216930 12 C pz 73 0.158635 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030180D+00 + MO Center= -2.3D+00, -2.0D-01, 5.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376784 8 O s 87 -0.352887 10 O s + 65 0.350855 8 O s 83 -0.297994 10 O s + 94 -0.181172 11 C py 64 -0.160735 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821140D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201803 6 C s 2 0.179714 1 C s + 56 0.172534 7 C s 11 0.169212 2 C s + 20 0.166925 3 C s 29 0.167646 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919584D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226100 4 C s 47 -0.220857 6 C s + 20 0.168043 3 C s 33 0.161265 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860627D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195277 1 C s 11 -0.191976 2 C s + 38 0.180510 5 C s 42 0.162112 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513038D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261483 5 C s 42 0.240294 5 C s + 20 -0.185333 3 C s 11 0.154982 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835857D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207626 11 C s 29 0.192697 4 C s + 96 0.171099 11 C s 84 0.167454 10 O px + 85 -0.162057 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.470428D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258009 13 O py 20 -0.174218 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.137722D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218318 7 C px 48 -0.175305 6 C px + 85 -0.176124 10 O py 11 0.152516 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913216D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192368 13 O py 85 -0.190235 10 O py + 58 -0.182949 7 C py 94 0.176246 11 C py + 48 0.150346 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.318794D-01 + MO Center= 1.4D-01, -1.0D+00, -9.5D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195781 3 C py 94 0.194042 11 C py + 13 -0.184685 2 C py 85 -0.183742 10 O py + 124 -0.161648 17 H s 6 0.150575 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100041D-01 + MO Center= 2.8D-01, -7.8D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210506 8 O s 30 0.195734 4 C px + 57 -0.191859 7 C px 111 -0.170839 13 O px + 4 -0.164966 1 C py 12 0.159396 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989780D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286091 12 C py 41 0.217258 5 C pz + 76 0.209730 9 O py 40 -0.199272 5 C py + 105 0.173021 12 C s 78 -0.169645 9 O s + 101 0.168660 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863488D-01 + MO Center= 4.2D-01, -2.1D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202185 4 C px 51 0.162132 6 C s + 97 -0.158871 11 C px 85 -0.157674 10 O py + 126 0.156222 18 H s 102 0.154379 12 C px + 113 0.150401 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.729912D-01 + MO Center= 4.0D-01, 8.4D-01, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.301987 9 O s 77 0.265706 9 O pz + 113 -0.230267 13 O pz 74 0.157176 9 O s + 104 -0.151456 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709429D-01 + MO Center= -9.8D-01, -7.6D-01, 6.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254989 8 O s 84 0.251549 10 O px + 87 0.213121 10 O s 67 -0.194460 8 O py + 66 -0.189495 8 O px 57 0.174680 7 C px + 21 0.161897 3 C px 31 -0.157221 4 C py + 3 -0.154310 1 C px 12 -0.154082 2 C px + + Vector 32 Occ=2.000000D+00 E=-4.602856D-01 + MO Center= -1.8D-01, 9.5D-01, 4.0D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.219005 5 C px 102 0.193952 12 C px + 75 0.165080 9 O px 69 0.157924 8 O s + 86 -0.157701 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.533269D-01 + MO Center= -1.2D+00, 7.4D-02, 2.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.274075 11 C pz 68 0.254295 8 O pz + 86 0.254385 10 O pz 90 0.162135 10 O pz + 99 0.155770 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501171D-01 + MO Center= 5.8D-01, -8.6D-01, -2.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229260 1 C py 12 0.226276 2 C px + 122 0.192295 16 H s 13 0.188295 2 C py + 3 0.172909 1 C px 120 -0.169277 15 H s + 49 -0.168007 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.183725D-01 + MO Center= 4.7D-01, 2.7D+00, 2.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326839 5 C pz 130 0.256432 20 H s + 131 0.208959 20 H s 40 0.201513 5 C py + 132 -0.154921 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089364D-01 + MO Center= 4.5D-01, 3.5D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270640 9 O pz 113 0.196466 13 O pz + 104 -0.193821 12 C pz 22 0.184172 3 C py + 81 0.151527 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039035D-01 + MO Center= -1.1D+00, 4.5D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280362 8 O px 84 0.278879 10 O px + 53 -0.178475 6 C py 87 0.177989 10 O s + 85 0.176541 10 O py 97 0.173499 11 C px + 70 0.169236 8 O px 93 -0.157895 11 C px + 51 -0.154971 6 C s 88 0.151071 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933638D-01 + MO Center= 7.4D-01, 4.3D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.250877 13 O px 39 -0.231847 5 C px + 21 -0.219815 3 C px 30 0.203729 4 C px + 3 0.185815 1 C px 115 0.153287 13 O px + 75 0.151320 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835821D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216560 4 C py 4 0.198378 1 C py + 22 -0.193381 3 C py 13 -0.167767 2 C py + 23 0.164784 3 C pz 124 0.162378 17 H s + 14 0.160955 2 C pz 125 0.150383 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.690766D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.291226 9 O px 102 0.196133 12 C px + 79 0.184537 9 O px 57 -0.180816 7 C px + 30 -0.170995 4 C px 3 -0.165242 1 C px + 21 0.159714 3 C px 39 -0.152792 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638081D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272648 13 O pz 117 0.187631 13 O pz + 5 -0.185635 1 C pz 32 -0.185542 4 C pz + 112 -0.170435 13 O py 49 -0.159095 6 C py + 77 0.150414 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250938D-01 + MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.419637 10 O pz 68 -0.367183 8 O pz + 90 0.329812 10 O pz 72 -0.259112 8 O pz + 111 0.206787 13 O px 115 0.151150 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.142299D-01 + MO Center= 3.1D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.426045 13 O px 75 -0.341666 9 O px + 115 0.315262 13 O px 79 -0.241417 9 O px + 86 -0.209450 10 O pz 90 -0.153958 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885057D-01 + MO Center= -1.7D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432334 8 O py 71 0.285070 8 O py + 66 -0.276211 8 O px 76 -0.276448 9 O py + 51 0.251162 6 C s 85 0.202149 10 O py + 98 0.198317 11 C py 89 0.194269 10 O py + 80 -0.178355 9 O py 87 -0.172325 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847307D-01 + MO Center= -2.0D-01, 9.4D-01, 7.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478268 9 O py 80 0.310985 9 O py + 67 0.242581 8 O py 42 -0.200632 5 C s + 114 0.179727 13 O s 71 0.164423 8 O py + 66 -0.153540 8 O px 107 0.151149 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731559D-01 + MO Center= 3.8D-01, -1.4D+00, -6.0D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316531 6 C pz 32 -0.287702 4 C pz + 14 -0.234177 2 C pz 54 0.229626 6 C pz + 5 0.227224 1 C pz 68 -0.219629 8 O pz + 36 -0.204412 4 C pz 18 -0.163306 2 C pz + 72 -0.160526 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604644D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.292867 3 C pz 59 -0.288119 7 C pz + 113 0.244849 13 O pz 14 -0.222299 2 C pz + 27 0.212139 3 C pz 117 0.199479 13 O pz + 5 0.195770 1 C pz 63 -0.174036 7 C pz + 18 -0.169399 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.424376D-02 + MO Center= -4.0D-01, -1.0D+00, -2.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.326263 11 C pz 36 0.317719 4 C pz + 54 0.276321 6 C pz 32 0.274215 4 C pz + 68 -0.271067 8 O pz 72 -0.260500 8 O pz + 9 -0.251295 1 C pz 99 0.245699 11 C pz + 59 -0.232350 7 C pz 63 -0.230663 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.005847D-02 + MO Center= 7.8D-01, -5.9D-01, 8.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.379008 2 C pz 9 0.368230 1 C pz + 27 -0.331128 3 C pz 63 -0.297087 7 C pz + 102 0.294928 12 C px 14 0.286052 2 C pz + 5 0.279473 1 C pz 59 -0.279945 7 C pz + 106 0.260648 12 C px 23 -0.248639 3 C pz + + Vector 50 Occ=0.000000D+00 E=-5.056353D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.473448 12 C px 106 0.398448 12 C px + 79 -0.335344 9 O px 75 -0.331293 9 O px + 129 0.324764 19 H s 133 -0.272800 21 H s + 27 0.238663 3 C pz 63 0.237838 7 C pz + 15 0.214672 2 C s 9 -0.211504 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.922772D-02 + MO Center= -2.7D-01, -1.2D+00, -6.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.447345 4 C pz 95 -0.435627 11 C pz + 99 -0.420605 11 C pz 27 -0.326397 3 C pz + 54 0.326385 6 C pz 18 -0.310175 2 C pz + 32 0.288292 4 C pz 72 0.270379 8 O pz + 50 0.259202 6 C pz 68 0.249101 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.944039D-02 + MO Center= -2.5D+00, 1.1D+00, -2.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.324382 14 H s 87 -0.824026 10 O s + 96 0.507543 11 C s 52 0.441345 6 C px + 88 0.439426 10 O px 42 -0.370352 5 C s + 60 -0.371357 7 C s 129 0.362221 19 H s + 84 0.274120 10 O px 51 -0.272494 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.476935D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964878 18 H s 123 0.822866 16 H s + 33 -0.802776 4 C s 125 0.734803 17 H s + 24 -0.664764 3 C s 42 0.559932 5 C s + 121 0.498507 15 H s 15 -0.475817 2 C s + 114 0.461922 13 O s 6 -0.438651 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109476D-01 + MO Center= 5.9D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.118992 5 C s 133 -1.108986 21 H s + 131 -0.979271 20 H s 129 -0.843254 19 H s + 105 -0.637275 12 C s 114 0.453260 13 O s + 125 -0.409775 17 H s 123 -0.400732 16 H s + 119 0.358788 14 H s 127 -0.327553 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282821D-01 + MO Center= 7.7D-01, 2.6D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024230 17 H s 133 -0.832579 21 H s + 129 -0.723294 19 H s 45 -0.710623 5 C pz + 24 -0.706007 3 C s 114 -0.584252 13 O s + 131 0.556721 20 H s 42 0.498241 5 C s + 26 0.493166 3 C py 127 0.467850 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408203D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.262679 16 H s 24 1.003869 3 C s + 121 -0.947566 15 H s 15 -0.923017 2 C s + 125 -0.842712 17 H s 33 -0.646479 4 C s + 127 0.624696 18 H s 7 -0.589616 1 C px + 6 0.579976 1 C s 129 -0.493316 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509114D-01 + MO Center= 4.5D-01, -7.5D-01, -1.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.746568 12 C s 131 -0.619361 20 H s + 33 0.521904 4 C s 54 0.514981 6 C pz + 127 -0.500606 18 H s 9 -0.476012 1 C pz + 44 0.476673 5 C py 27 0.418206 3 C pz + 121 0.417043 15 H s 6 -0.398977 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.588683D-01 + MO Center= 6.6D-01, 1.4D+00, 2.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.319240 20 H s 133 -0.863502 21 H s + 6 -0.741762 1 C s 127 -0.713415 18 H s + 121 0.679117 15 H s 96 0.632850 11 C s + 44 -0.613062 5 C py 45 -0.606589 5 C pz + 15 -0.574440 2 C s 43 0.549091 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673429D-01 + MO Center= 1.7D+00, 1.1D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.402552 18 H s 123 -1.091840 16 H s + 129 1.039717 19 H s 16 0.931720 2 C px + 34 -0.918030 4 C px 33 -0.847550 4 C s + 43 0.825316 5 C px 6 0.804818 1 C s + 133 -0.733739 21 H s 125 -0.690031 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726274D-01 + MO Center= 8.0D-01, 1.7D+00, -4.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.151579 19 H s 133 -0.973783 21 H s + 43 0.903426 5 C px 123 0.907004 16 H s + 16 -0.685544 2 C px 127 -0.678226 18 H s + 131 -0.646567 20 H s 105 0.614019 12 C s + 125 0.597146 17 H s 44 0.582662 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835812D-01 + MO Center= 1.5D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.420065 15 H s 125 -1.141041 17 H s + 15 -1.055629 2 C s 60 0.985467 7 C s + 105 0.987481 12 C s 24 0.913578 3 C s + 26 -0.784540 3 C py 8 0.780246 1 C py + 7 0.694424 1 C px 35 0.675918 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.142044D-01 + MO Center= -9.4D-01, -4.8D-02, -1.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.991777 11 C s 6 1.218215 1 C s + 105 1.095947 12 C s 52 0.879441 6 C px + 121 -0.799760 15 H s 33 -0.780220 4 C s + 51 -0.588482 6 C s 89 0.576110 10 O py + 87 -0.541114 10 O s 25 0.500889 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.280766D-01 + MO Center= 4.4D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.961319 12 C s 42 -1.288315 5 C s + 96 -1.011037 11 C s 44 0.996744 5 C py + 24 -0.842747 3 C s 45 -0.713497 5 C pz + 107 0.697493 12 C py 60 -0.624866 7 C s + 51 0.589306 6 C s 15 0.541730 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407972D-01 + MO Center= 1.4D-01, -7.2D-01, -7.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.150631 7 C s 33 -1.046876 4 C s + 51 -0.992233 6 C s 16 0.984791 2 C px + 26 0.943149 3 C py 125 0.832710 17 H s + 62 -0.728305 7 C py 17 -0.683012 2 C py + 98 -0.652868 11 C py 69 -0.594757 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.688163D-01 + MO Center= 4.1D-01, 1.2D+00, 8.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.567588 12 C py 42 -1.441474 5 C s + 44 1.016879 5 C py 6 0.724740 1 C s + 53 0.725654 6 C py 78 0.711117 9 O s + 8 0.672885 1 C py 24 0.650373 3 C s + 45 -0.630260 5 C pz 108 -0.595853 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806221D-01 + MO Center= 7.5D-03, -1.2D+00, 4.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.989361 4 C s 6 -1.490591 1 C s + 25 -1.414445 3 C px 96 1.125096 11 C s + 17 1.009048 2 C py 34 -0.987462 4 C px + 69 -0.899579 8 O s 97 -0.870882 11 C px + 51 0.789203 6 C s 7 -0.616307 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123923D-01 + MO Center= 5.1D-01, -2.3D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.228327 3 C s 108 1.569169 12 C pz + 78 -1.370927 9 O s 7 -1.208430 1 C px + 53 1.167508 6 C py 8 1.143654 1 C py + 26 0.976816 3 C py 34 0.912813 4 C px + 60 -0.867027 7 C s 35 0.788534 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.155478D-01 + MO Center= 8.2D-01, -1.2D+00, -3.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.529495 2 C s 35 -1.596690 4 C py + 24 -1.309585 3 C s 6 1.195224 1 C s + 97 -1.069681 11 C px 61 -0.985489 7 C px + 16 -0.974357 2 C px 52 -0.927619 6 C px + 7 0.918603 1 C px 51 -0.865260 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.374312D-01 + MO Center= 3.7D-01, 2.4D-01, 2.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.201154 7 C s 108 1.872258 12 C pz + 51 1.596421 6 C s 8 -1.541033 1 C py + 53 -1.498656 6 C py 78 -1.270571 9 O s + 6 -1.120134 1 C s 24 -0.988034 3 C s + 17 -0.919795 2 C py 116 0.889529 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.593577D-01 + MO Center= -3.5D-01, -6.8D-01, -7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.899305 6 C s 97 -2.017489 11 C px + 33 -1.674838 4 C s 52 -1.486134 6 C px + 17 -1.447076 2 C py 96 -1.414712 11 C s + 61 1.123986 7 C px 53 0.885707 6 C py + 35 -0.686964 4 C py 98 0.629429 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.945077D-01 + MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.263608 1 C s 60 -2.175516 7 C s + 25 1.976632 3 C px 51 1.977408 6 C s + 98 -1.341543 11 C py 35 1.297312 4 C py + 69 -1.290616 8 O s 52 1.273691 6 C px + 61 1.181168 7 C px 15 -1.086884 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.923517D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.442141 1 C s 53 2.338459 6 C py + 15 -2.279016 2 C s 24 -2.013734 3 C s + 33 1.995379 4 C s 8 1.755779 1 C py + 16 1.695443 2 C px 34 -1.676825 4 C px + 62 -1.656744 7 C py 26 -1.493739 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.989000D-01 + MO Center= 3.5D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.162383 6 C py 6 2.031637 1 C s + 15 -1.859882 2 C s 8 1.685791 1 C py + 24 -1.688597 3 C s 61 1.654314 7 C px + 34 -1.645240 4 C px 33 1.580081 4 C s + 16 1.494300 2 C px 26 -1.327610 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.118224D-01 + MO Center= 2.2D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.512578 6 C px 6 -1.315612 1 C s + 33 -1.295584 4 C s 15 1.198262 2 C s + 60 -1.188318 7 C s 7 -1.171725 1 C px + 24 1.161194 3 C s 35 -1.118193 4 C py + 62 1.072397 7 C py 61 0.901691 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 5 0 2530 2530 + data(b): 2.66e+08 2.62e+06 0.00e+00 1.33e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02923887 y = -0.01520946 z = 0.08901107 + + moments of inertia (a.u.) + ------------------ + 2476.282824856970 84.778573674262 71.655725325848 + 84.778573674262 1589.138927694662 -40.836119164273 + 71.655725325848 -40.836119164273 3660.571491642558 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683009 -0.224208 -0.224208 1.131424 + 1 0 1 0 0.242093 -0.482251 -0.482251 1.206595 + 1 0 0 1 -0.802434 -3.667183 -3.667183 6.531932 + + 2 2 0 0 -51.868508 -399.267158 -399.267158 746.665809 + 2 1 1 0 -6.376538 25.100867 25.100867 -56.578273 + 2 1 0 1 0.546104 20.480569 20.480569 -40.415033 + 2 0 2 0 -44.660108 -659.382094 -659.382094 1274.104080 + 2 0 1 1 -2.774105 -5.612751 -5.612751 8.451397 + 2 0 0 2 -60.410206 -83.567251 -83.567251 106.724296 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.9D-05 hess= 1.5D-05 energy= -648.495677 mode=downhill + new step= 1.29 predicted energy= -648.495679 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32559958 -2.30833019 0.21170048 + 2 C 6.0000 1.99092284 -0.87749534 -0.37453596 + 3 C 6.0000 0.89697962 -2.97116230 0.15683738 + 4 C 6.0000 2.06131717 -2.25209805 -0.14318213 + 5 C 6.0000 0.44591184 3.47841981 -0.27721907 + 6 C 6.0000 -0.42468454 -0.92305589 -0.03145764 + 7 C 6.0000 0.76121750 -0.21766391 -0.31709154 + 8 O 8.0000 -2.79787066 -1.00170185 0.35229582 + 9 O 8.0000 0.38494031 1.84440219 1.54164384 + 10 O 8.0000 -1.89977006 0.97134999 -0.33347772 + 11 C 6.0000 -1.79040587 -0.35721135 0.02757108 + 12 C 6.0000 0.51617201 2.12365062 0.35615970 + 13 O 8.0000 0.78494308 1.15666498 -0.62982152 + 14 H 1.0000 -2.84007560 1.24152014 -0.24775056 + 15 H 1.0000 -1.24096175 -2.84273891 0.43672206 + 16 H 1.0000 2.87632009 -0.29710668 -0.60325220 + 17 H 1.0000 0.94447175 -4.03756080 0.34418296 + 18 H 1.0000 3.01980957 -2.75727414 -0.19242030 + 19 H 1.0000 -0.40372900 3.50836314 -0.96660334 + 20 H 1.0000 0.32515502 4.23675010 0.49652437 + 21 H 1.0000 1.35054436 3.67650732 -0.85974151 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6867636547 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1347081042 1.2557286568 6.6243943331 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1679.9 + Time prior to 1st pass: 1679.9 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12909 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.958D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66277 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4955483286 -1.43D+03 2.35D-04 4.78D-04 1698.4 + d= 0,ls=0.0,diis 2 -648.4956766361 -1.28D-04 3.53D-05 6.87D-06 1704.9 + d= 0,ls=0.0,diis 3 -648.4956772943 -6.58D-07 2.07D-05 9.22D-06 1711.3 + d= 0,ls=0.0,diis 4 -648.4956780618 -7.68D-07 7.49D-06 1.51D-06 1717.9 + + + Total DFT energy = -648.495678061833 + One electron energy = -2428.703232286931 + Coulomb energy = 1087.641886452767 + Exchange-Corr. energy = -86.121095882383 + Nuclear repulsion energy = 778.686763654714 + + Numeric. integr. density = 93.999971755598 + + Total iterative time = 38.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019877D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123062D+00 + MO Center= -1.5D+00, 4.9D-01, -2.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.319654 10 O s 83 0.298055 10 O s + 92 0.209518 11 C s 65 0.199880 8 O s + 114 0.196680 13 O s 69 0.184275 8 O s + 110 0.162783 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113880D+00 + MO Center= -7.4D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.320988 13 O s 110 0.285623 13 O s + 74 0.214615 9 O s 78 0.208914 9 O s + 101 0.204156 12 C s 87 -0.175674 10 O s + 83 -0.162915 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040193D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.354220 13 O s 74 -0.350090 9 O s + 78 -0.346478 9 O s 110 0.280728 13 O s + 104 -0.216732 12 C pz 73 0.158518 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030192D+00 + MO Center= -2.3D+00, -2.0D-01, 5.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376574 8 O s 87 -0.353222 10 O s + 65 0.350664 8 O s 83 -0.298307 10 O s + 94 -0.180540 11 C py 64 -0.160645 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821233D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201826 6 C s 2 0.179737 1 C s + 56 0.172554 7 C s 11 0.169178 2 C s + 20 0.166938 3 C s 29 0.167622 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919484D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225833 4 C s 47 -0.220358 6 C s + 20 0.168393 3 C s 33 0.161093 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.860694D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195318 1 C s 11 -0.192319 2 C s + 38 0.180182 5 C s 42 0.161862 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513372D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261368 5 C s 42 0.240225 5 C s + 20 -0.185427 3 C s 11 0.155013 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.835406D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207526 11 C s 29 0.192716 4 C s + 96 0.171031 11 C s 84 0.167239 10 O px + 85 -0.161756 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.469760D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.257811 13 O py 20 -0.174211 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138162D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218367 7 C px 48 -0.175996 6 C px + 85 -0.175447 10 O py 11 0.152468 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.912509D-01 + MO Center= 1.1D-01, -2.8D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192133 13 O py 85 -0.190470 10 O py + 58 -0.182672 7 C py 94 0.176297 11 C py + + Vector 26 Occ=2.000000D+00 E=-5.318274D-01 + MO Center= 1.4D-01, -1.0D+00, -9.8D-03, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.196193 3 C py 94 0.193550 11 C py + 13 -0.184610 2 C py 85 -0.183594 10 O py + 124 -0.161783 17 H s 6 0.150340 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100184D-01 + MO Center= 2.8D-01, -7.8D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210029 8 O s 30 0.196004 4 C px + 57 -0.192204 7 C px 111 -0.170977 13 O px + 4 -0.165036 1 C py 12 0.159724 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990665D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285631 12 C py 41 0.217423 5 C pz + 76 0.209703 9 O py 40 -0.198947 5 C py + 105 0.173110 12 C s 78 -0.170088 9 O s + 101 0.168795 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863196D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.201942 4 C px 51 0.162090 6 C s + 97 -0.158943 11 C px 85 -0.157635 10 O py + 126 0.155991 18 H s 102 0.154874 12 C px + 113 0.150359 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.729981D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302509 9 O s 77 0.266235 9 O pz + 113 -0.228813 13 O pz 74 0.157546 9 O s + 104 -0.152018 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709264D-01 + MO Center= -9.7D-01, -7.5D-01, 4.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253261 8 O s 84 0.252062 10 O px + 87 0.213834 10 O s 67 -0.194179 8 O py + 66 -0.185836 8 O px 57 0.177926 7 C px + 21 0.161813 3 C px 12 -0.156812 2 C px + 3 -0.153765 1 C px 31 -0.153616 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603032D-01 + MO Center= -1.7D-01, 9.4D-01, 4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.218472 5 C px 102 0.193482 12 C px + 75 0.165432 9 O px 69 0.156863 8 O s + 86 -0.156944 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.532630D-01 + MO Center= -1.2D+00, 7.3D-02, 2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.273068 11 C pz 68 0.255587 8 O pz + 86 0.253629 10 O pz 90 0.161732 10 O pz + 99 0.155725 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501214D-01 + MO Center= 5.8D-01, -8.6D-01, -2.1D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.228912 1 C py 12 0.226805 2 C px + 122 0.192439 16 H s 13 0.187793 2 C py + 3 0.173266 1 C px 120 -0.169424 15 H s + 49 -0.167716 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184403D-01 + MO Center= 4.8D-01, 2.7D+00, 2.5D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326612 5 C pz 130 0.256022 20 H s + 131 0.208606 20 H s 40 0.201011 5 C py + 132 -0.156741 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089853D-01 + MO Center= 4.5D-01, 3.2D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.269718 9 O pz 113 0.196609 13 O pz + 104 -0.193131 12 C pz 22 0.184481 3 C py + 81 0.151029 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038950D-01 + MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.280769 8 O px 84 0.279020 10 O px + 53 -0.178389 6 C py 87 0.178421 10 O s + 85 0.176173 10 O py 97 0.174023 11 C px + 70 0.169463 8 O px 93 -0.157498 11 C px + 51 -0.154919 6 C s 88 0.151127 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933463D-01 + MO Center= 7.3D-01, 4.4D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.251462 13 O px 39 -0.232454 5 C px + 21 -0.219058 3 C px 30 0.203339 4 C px + 3 0.184854 1 C px 115 0.153638 13 O px + 75 0.152233 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835975D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216387 4 C py 4 0.198593 1 C py + 22 -0.193603 3 C py 13 -0.168013 2 C py + 23 0.164097 3 C pz 124 0.162421 17 H s + 14 0.160545 2 C pz 125 0.150396 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691307D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290535 9 O px 102 0.195661 12 C px + 79 0.184135 9 O px 57 -0.180546 7 C px + 30 -0.171613 4 C px 3 -0.165785 1 C px + 21 0.160036 3 C px 39 -0.152522 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638386D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272440 13 O pz 117 0.187450 13 O pz + 5 -0.185492 1 C pz 32 -0.185290 4 C pz + 112 -0.170564 13 O py 49 -0.159227 6 C py + 77 0.150200 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250491D-01 + MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417819 10 O pz 68 -0.366362 8 O pz + 90 0.328375 10 O pz 72 -0.258546 8 O pz + 111 0.207603 13 O px 115 0.151676 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144110D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424638 13 O px 75 -0.341438 9 O px + 115 0.314150 13 O px 79 -0.241162 9 O px + 86 -0.209734 10 O pz 90 -0.154215 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885366D-01 + MO Center= -1.7D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432410 8 O py 71 0.285112 8 O py + 66 -0.276025 8 O px 76 -0.276078 9 O py + 51 0.251420 6 C s 85 0.201697 10 O py + 98 0.197911 11 C py 89 0.193824 10 O py + 80 -0.178117 9 O py 87 -0.172281 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.848204D-01 + MO Center= -1.9D-01, 9.4D-01, 7.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478102 9 O py 80 0.310944 9 O py + 67 0.241528 8 O py 42 -0.200471 5 C s + 114 0.179349 13 O s 71 0.163874 8 O py + 66 -0.151977 8 O px 107 0.151028 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731066D-01 + MO Center= 3.7D-01, -1.4D+00, -2.6D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316283 6 C pz 32 -0.287394 4 C pz + 14 -0.233563 2 C pz 54 0.229112 6 C pz + 5 0.226696 1 C pz 68 -0.219272 8 O pz + 36 -0.204196 4 C pz 18 -0.162825 2 C pz + 72 -0.160152 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604376D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293010 3 C pz 59 -0.288194 7 C pz + 113 0.244881 13 O pz 14 -0.222563 2 C pz + 27 0.212227 3 C pz 117 0.199405 13 O pz + 5 0.195987 1 C pz 63 -0.174069 7 C pz + 18 -0.169567 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.420064D-02 + MO Center= -4.0D-01, -1.0D+00, -2.8D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325344 11 C pz 36 0.317790 4 C pz + 32 0.274138 4 C pz 54 0.275372 6 C pz + 68 -0.270218 8 O pz 72 -0.259577 8 O pz + 9 -0.251198 1 C pz 99 0.245698 11 C pz + 59 -0.232613 7 C pz 63 -0.231456 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.014958D-02 + MO Center= 7.7D-01, -5.8D-01, 8.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378707 2 C pz 9 0.367564 1 C pz + 27 -0.329571 3 C pz 102 0.297329 12 C px + 63 -0.295500 7 C pz 14 0.285740 2 C pz + 5 0.279022 1 C pz 59 -0.278405 7 C pz + 106 0.262637 12 C px 23 -0.247488 3 C pz + + Vector 50 Occ=0.000000D+00 E=-5.025783D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471143 12 C px 106 0.396708 12 C px + 79 -0.333766 9 O px 75 -0.329703 9 O px + 129 0.325427 19 H s 133 -0.269528 21 H s + 27 0.240818 3 C pz 63 0.239674 7 C pz + 9 -0.213406 1 C pz 15 0.214337 2 C s + + Vector 51 Occ=0.000000D+00 E= 3.913708D-02 + MO Center= -2.7D-01, -1.2D+00, -4.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446747 4 C pz 95 -0.433780 11 C pz + 99 -0.418728 11 C pz 27 -0.326140 3 C pz + 54 0.327566 6 C pz 18 -0.309794 2 C pz + 32 0.288073 4 C pz 72 0.269511 8 O pz + 50 0.259248 6 C pz 68 0.248379 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.945192D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323558 14 H s 87 -0.823624 10 O s + 96 0.507798 11 C s 52 0.441339 6 C px + 88 0.438898 10 O px 42 -0.372212 5 C s + 60 -0.370471 7 C s 129 0.364242 19 H s + 84 0.273799 10 O px 51 -0.271832 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.475442D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964063 18 H s 123 0.822176 16 H s + 33 -0.802186 4 C s 125 0.734158 17 H s + 24 -0.664666 3 C s 42 0.561897 5 C s + 121 0.498894 15 H s 15 -0.475102 2 C s + 114 0.462735 13 O s 6 -0.438700 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.109868D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117616 5 C s 133 -1.103834 21 H s + 131 -0.980948 20 H s 129 -0.844972 19 H s + 105 -0.636441 12 C s 114 0.453516 13 O s + 125 -0.412375 17 H s 123 -0.400140 16 H s + 119 0.360092 14 H s 127 -0.329795 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283226D-01 + MO Center= 7.7D-01, 2.6D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.025192 17 H s 133 -0.839676 21 H s + 129 -0.719453 19 H s 45 -0.711068 5 C pz + 24 -0.706787 3 C s 114 -0.583604 13 O s + 131 0.555487 20 H s 42 0.502014 5 C s + 26 0.493130 3 C py 127 0.467262 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408117D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.261158 16 H s 24 1.000830 3 C s + 121 -0.944900 15 H s 15 -0.923593 2 C s + 125 -0.838992 17 H s 33 -0.644124 4 C s + 127 0.622844 18 H s 7 -0.588946 1 C px + 6 0.576186 1 C s 129 -0.488517 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.508659D-01 + MO Center= 4.5D-01, -8.0D-01, -1.7D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.740657 12 C s 131 -0.597825 20 H s + 33 0.533480 4 C s 54 0.514984 6 C pz + 127 -0.512475 18 H s 9 -0.477219 1 C pz + 44 0.468373 5 C py 121 0.435412 15 H s + 6 -0.416739 1 C s 27 0.418461 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587052D-01 + MO Center= 6.5D-01, 1.5D+00, 2.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.324589 20 H s 133 -0.881491 21 H s + 6 -0.725976 1 C s 127 -0.694190 18 H s + 121 0.668315 15 H s 96 0.628896 11 C s + 44 -0.618697 5 C py 45 -0.609128 5 C pz + 15 -0.570921 2 C s 43 0.561536 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673669D-01 + MO Center= 1.7D+00, -6.4D-03, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.408985 18 H s 123 -1.101075 16 H s + 129 1.039155 19 H s 16 0.933483 2 C px + 34 -0.921065 4 C px 33 -0.851817 4 C s + 43 0.820523 5 C px 6 0.814473 1 C s + 133 -0.725716 21 H s 125 -0.682703 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.725838D-01 + MO Center= 7.9D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.148717 19 H s 133 -0.965774 21 H s + 123 0.904720 16 H s 43 0.899722 5 C px + 16 -0.684817 2 C px 127 -0.674778 18 H s + 131 -0.659810 20 H s 105 0.624041 12 C s + 44 0.589100 5 C py 125 0.591734 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.835494D-01 + MO Center= 1.9D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.419692 15 H s 125 -1.148195 17 H s + 15 -1.054775 2 C s 60 0.983850 7 C s + 105 0.985770 12 C s 24 0.915981 3 C s + 26 -0.789710 3 C py 8 0.781314 1 C py + 7 0.696073 1 C px 35 0.677406 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.140775D-01 + MO Center= -9.4D-01, -4.3D-02, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.986800 11 C s 6 1.218178 1 C s + 105 1.099454 12 C s 52 0.880023 6 C px + 121 -0.803242 15 H s 33 -0.778215 4 C s + 51 -0.587116 6 C s 89 0.573196 10 O py + 87 -0.539540 10 O s 25 0.500096 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279813D-01 + MO Center= 4.0D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.954870 12 C s 42 -1.283474 5 C s + 96 -1.019383 11 C s 44 0.991369 5 C py + 24 -0.842495 3 C s 45 -0.711674 5 C pz + 107 0.694022 12 C py 60 -0.638198 7 C s + 51 0.598905 6 C s 15 0.541494 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.408458D-01 + MO Center= 1.4D-01, -7.1D-01, -7.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148125 7 C s 33 -1.046528 4 C s + 16 0.984163 2 C px 51 -0.988677 6 C s + 26 0.941247 3 C py 125 0.831300 17 H s + 62 -0.728336 7 C py 17 -0.683589 2 C py + 98 -0.649145 11 C py 42 -0.593016 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.687825D-01 + MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.568827 12 C py 42 -1.442371 5 C s + 44 1.017786 5 C py 6 0.721036 1 C s + 53 0.723581 6 C py 78 0.712239 9 O s + 8 0.672042 1 C py 24 0.644143 3 C s + 45 -0.631569 5 C pz 108 -0.597728 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.805951D-01 + MO Center= 4.8D-03, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.988695 4 C s 6 -1.493469 1 C s + 25 -1.416640 3 C px 96 1.125275 11 C s + 17 1.008128 2 C py 34 -0.988433 4 C px + 69 -0.902883 8 O s 97 -0.873069 11 C px + 51 0.787570 6 C s 7 -0.616181 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123388D-01 + MO Center= 4.8D-01, -1.7D-01, 3.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.189879 3 C s 108 1.591023 12 C pz + 78 -1.389018 9 O s 53 1.186239 6 C py + 7 -1.178338 1 C px 8 1.164215 1 C py + 26 0.959553 3 C py 34 0.911029 4 C px + 60 -0.872465 7 C s 35 0.741626 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154871D-01 + MO Center= 8.5D-01, -1.3D+00, -4.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.542935 2 C s 35 -1.619465 4 C py + 24 -1.376879 3 C s 6 1.192299 1 C s + 97 -1.047502 11 C px 61 -0.985585 7 C px + 16 -0.966006 2 C px 7 0.956454 1 C px + 52 -0.924166 6 C px 51 -0.849025 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.373983D-01 + MO Center= 3.7D-01, 2.3D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.198052 7 C s 108 1.864563 12 C pz + 51 1.608415 6 C s 8 -1.545630 1 C py + 53 -1.496476 6 C py 78 -1.265224 9 O s + 6 -1.119380 1 C s 24 -0.988823 3 C s + 17 -0.923806 2 C py 116 0.887950 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.592426D-01 + MO Center= -3.5D-01, -6.8D-01, -7.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.893965 6 C s 97 -2.018574 11 C px + 33 -1.674638 4 C s 52 -1.486299 6 C px + 17 -1.447518 2 C py 96 -1.412142 11 C s + 61 1.120741 7 C px 53 0.887813 6 C py + 35 -0.690712 4 C py 98 0.628624 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.945700D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.261617 1 C s 60 -2.176008 7 C s + 25 1.976923 3 C px 51 1.982468 6 C s + 98 -1.335855 11 C py 35 1.298804 4 C py + 69 -1.290450 8 O s 52 1.274684 6 C px + 61 1.182627 7 C px 15 -1.089189 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.925180D-01 + MO Center= 2.7D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.433868 1 C s 53 2.329311 6 C py + 15 -2.270615 2 C s 24 -2.007016 3 C s + 33 1.989954 4 C s 8 1.750117 1 C py + 16 1.690474 2 C px 34 -1.670656 4 C px + 62 -1.654932 7 C py 26 -1.489236 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988340D-01 + MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.169221 6 C py 6 2.034093 1 C s + 15 -1.860294 2 C s 8 1.692113 1 C py + 24 -1.689120 3 C s 61 1.662463 7 C px + 34 -1.648981 4 C px 33 1.580372 4 C s + 16 1.497463 2 C px 26 -1.328109 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116166D-01 + MO Center= 2.2D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.502484 6 C px 6 -1.320681 1 C s + 33 -1.298403 4 C s 15 1.203829 2 C s + 60 -1.186466 7 C s 7 -1.163189 1 C px + 24 1.164686 3 C s 35 -1.104687 4 C py + 62 1.074926 7 C py 61 0.883555 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 3 0 1518 1518 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.96e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02919055 y = -0.01462331 z = 0.09011982 + + moments of inertia (a.u.) + ------------------ + 2476.216386900738 87.266497598948 73.592492885133 + 87.266497598948 1588.573766434486 -40.209879850879 + 73.592492885133 -40.209879850879 3658.684034669462 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683583 -0.225563 -0.225563 1.134708 + 1 0 1 0 0.241080 -0.507324 -0.507324 1.255729 + 1 0 0 1 -0.806413 -3.715403 -3.715403 6.624394 + + 2 2 0 0 -51.856701 -398.960853 -398.960853 746.065004 + 2 1 1 0 -6.347928 25.756626 25.756626 -57.861180 + 2 1 0 1 0.615756 20.985886 20.985886 -41.356017 + 2 0 2 0 -44.633706 -659.198787 -659.198787 1273.763869 + 2 0 1 1 -2.738352 -5.454209 -5.454209 8.170065 + 2 0 0 2 -60.432020 -83.742600 -83.742600 107.053180 + + + Parallel integral file used 507 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.615294 -4.362112 0.400056 0.000657 0.000041 0.000165 + 2 C 3.762299 -1.658226 -0.707770 0.000616 -0.000217 -0.000035 + 3 C 1.695046 -5.614683 0.296380 -0.000465 -0.000368 -0.000024 + 4 C 3.895325 -4.255848 -0.270575 0.000021 0.000216 -0.000045 + 5 C 0.842651 6.573260 -0.523868 -0.000004 -0.000043 -0.000409 + 6 C -0.802537 -1.744323 -0.059446 0.000449 0.000031 0.000001 + 7 C 1.438492 -0.411325 -0.599216 -0.000690 -0.000055 0.000318 + 8 O -5.287209 -1.892942 0.665743 0.000059 0.000106 0.000037 + 9 O 0.727432 3.485415 2.913284 0.000087 -0.000071 0.000177 + 10 O -3.590045 1.835585 -0.630182 0.000162 0.000444 -0.000196 + 11 C -3.383377 -0.675032 0.052102 -0.000469 -0.000443 0.000038 + 12 C 0.975424 4.013118 0.673044 -0.000172 0.000086 0.000430 + 13 O 1.483327 2.185780 -1.190190 0.000051 0.000090 -0.000475 + 14 H -5.366965 2.346133 -0.468181 -0.000159 -0.000018 0.000052 + 15 H -2.345078 -5.371998 0.825285 -0.000053 -0.000057 -0.000091 + 16 H 5.435457 -0.561450 -1.139981 -0.000012 -0.000085 0.000044 + 17 H 1.784793 -7.629884 0.650411 0.000032 0.000269 -0.000020 + 18 H 5.706613 -5.210493 -0.363622 -0.000165 0.000050 -0.000045 + 19 H -0.762937 6.629845 -1.826615 0.000067 0.000101 -0.000098 + 20 H 0.614454 8.006297 0.938295 -0.000028 -0.000128 0.000163 + 21 H 2.552159 6.947591 -1.624676 0.000016 0.000051 0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -648.49567806 -2.5D-05 0.00045 0.00012 0.02472 0.10577 1773.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39178 -0.00033 + 2 Stretch 1 6 1.40994 0.00006 + 3 Stretch 1 15 1.08357 0.00005 + 4 Stretch 2 4 1.39571 -0.00021 + 5 Stretch 2 7 1.39673 0.00043 + 6 Stretch 2 16 1.08309 -0.00006 + 7 Stretch 3 4 1.40098 0.00007 + 8 Stretch 3 17 1.08377 -0.00027 + 9 Stretch 4 18 1.08459 -0.00017 + 10 Stretch 5 12 1.49717 0.00012 + 11 Stretch 5 19 1.09455 0.00001 + 12 Stretch 5 20 1.09010 0.00003 + 13 Stretch 5 21 1.09404 0.00002 + 14 Stretch 6 7 1.40909 -0.00026 + 15 Stretch 6 11 1.47948 0.00041 + 16 Stretch 7 13 1.40966 0.00013 + 17 Stretch 8 11 1.23927 -0.00009 + 18 Stretch 9 12 1.22498 0.00018 + 19 Stretch 10 11 1.38108 0.00045 + 20 Stretch 10 14 0.98210 0.00015 + 21 Stretch 12 13 1.40693 0.00020 + 22 Bend 1 3 4 119.60740 0.00001 + 23 Bend 1 3 17 120.01936 0.00002 + 24 Bend 1 6 7 117.88242 -0.00003 + 25 Bend 1 6 11 115.70660 0.00000 + 26 Bend 2 4 3 119.93887 0.00005 + 27 Bend 2 4 18 119.72111 -0.00001 + 28 Bend 2 7 6 120.85152 -0.00007 + 29 Bend 2 7 13 115.88901 0.00000 + 30 Bend 3 1 6 121.52362 0.00017 + 31 Bend 3 1 15 121.02227 -0.00009 + 32 Bend 3 4 18 120.33943 -0.00004 + 33 Bend 4 2 7 120.18902 -0.00013 + 34 Bend 4 2 16 121.43501 0.00003 + 35 Bend 4 3 17 120.37319 -0.00002 + 36 Bend 5 12 9 127.63759 0.00008 + 37 Bend 5 12 13 109.53730 -0.00010 + 38 Bend 6 1 15 117.45256 -0.00008 + 39 Bend 6 7 13 123.17446 0.00006 + 40 Bend 6 11 8 124.19374 0.00004 + 41 Bend 6 11 10 115.50470 -0.00002 + 42 Bend 7 2 16 118.37585 0.00010 + 43 Bend 7 6 11 126.40752 0.00002 + 44 Bend 7 13 12 120.75631 -0.00016 + 45 Bend 8 11 10 120.29172 -0.00002 + 46 Bend 9 12 13 122.81951 0.00002 + 47 Bend 11 10 14 108.51972 -0.00007 + 48 Bend 12 5 19 109.12534 0.00014 + 49 Bend 12 5 20 109.53648 -0.00019 + 50 Bend 12 5 21 110.50498 0.00004 + 51 Bend 19 5 20 110.00056 0.00003 + 52 Bend 19 5 21 107.55064 -0.00005 + 53 Bend 20 5 21 110.09448 0.00004 + 54 Torsion 1 3 4 2 0.49408 -0.00000 + 55 Torsion 1 3 4 18 -179.78725 0.00001 + 56 Torsion 1 6 7 2 0.86202 0.00001 + 57 Torsion 1 6 7 13 177.36955 -0.00001 + 58 Torsion 1 6 11 8 4.68455 0.00004 + 59 Torsion 1 6 11 10 -174.17317 0.00002 + 60 Torsion 2 4 3 17 -179.59375 0.00001 + 61 Torsion 2 7 6 11 -178.42940 0.00003 + 62 Torsion 2 7 13 12 -112.70540 -0.00003 + 63 Torsion 3 1 6 7 -0.81972 -0.00003 + 64 Torsion 3 1 6 11 178.54736 -0.00005 + 65 Torsion 3 4 2 7 -0.44936 -0.00002 + 66 Torsion 3 4 2 16 179.67754 -0.00000 + 67 Torsion 4 2 7 6 -0.24327 0.00002 + 68 Torsion 4 2 7 13 -176.99422 0.00003 + 69 Torsion 4 3 1 6 0.15217 0.00003 + 70 Torsion 4 3 1 15 179.68908 -0.00003 + 71 Torsion 5 12 13 7 -173.24732 -0.00005 + 72 Torsion 6 1 3 17 -179.76031 0.00002 + 73 Torsion 6 7 2 16 179.63367 -0.00000 + 74 Torsion 6 7 13 12 70.62716 -0.00001 + 75 Torsion 6 11 10 14 -179.35405 0.00002 + 76 Torsion 7 2 4 18 179.83022 -0.00003 + 77 Torsion 7 6 1 15 179.62750 0.00002 + 78 Torsion 7 6 11 8 -176.01057 0.00003 + 79 Torsion 7 6 11 10 5.13170 0.00001 + 80 Torsion 7 13 12 9 7.55358 -0.00002 + 81 Torsion 8 11 10 14 1.74017 -0.00000 + 82 Torsion 9 12 5 19 -116.38818 -0.00003 + 83 Torsion 9 12 5 20 4.08760 -0.00002 + 84 Torsion 9 12 5 21 125.54873 -0.00007 + 85 Torsion 11 6 1 15 -1.00542 0.00001 + 86 Torsion 11 6 7 13 -1.92186 0.00001 + 87 Torsion 13 7 2 16 2.88272 0.00002 + 88 Torsion 13 12 5 19 64.46177 0.00000 + 89 Torsion 13 12 5 20 -175.06245 0.00001 + 90 Torsion 13 12 5 21 -53.60132 -0.00004 + 91 Torsion 15 1 3 17 -0.22340 -0.00004 + 92 Torsion 16 2 4 18 -0.04288 -0.00001 + 93 Torsion 17 3 4 18 0.12491 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1749.9 + Time prior to 1st pass: 1749.9 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.958D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956787082 -1.43D+03 4.55D-05 1.22D-05 1768.5 + d= 0,ls=0.0,diis 2 -648.4956812946 -2.59D-06 2.24D-05 3.59D-06 1775.0 + d= 0,ls=0.0,diis 3 -648.4956808647 4.30D-07 1.58D-05 7.82D-06 1781.5 + d= 0,ls=0.0,diis 4 -648.4956816594 -7.95D-07 2.74D-06 2.07D-07 1788.0 + + + Total DFT energy = -648.495681659434 + One electron energy = -2428.789295220156 + Coulomb energy = 1087.685161247954 + Exchange-Corr. energy = -86.121409618149 + Nuclear repulsion energy = 778.729861930916 + + Numeric. integr. density = 93.999971798842 + + Total iterative time = 38.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019874D+01 + MO Center= 4.5D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123191D+00 + MO Center= -1.5D+00, 4.9D-01, -2.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320131 10 O s 83 0.298472 10 O s + 92 0.209365 11 C s 65 0.199276 8 O s + 114 0.196921 13 O s 69 0.183653 8 O s + 110 0.163013 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113987D+00 + MO Center= -7.3D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.321389 13 O s 110 0.285958 13 O s + 74 0.214169 9 O s 78 0.208483 9 O s + 101 0.204024 12 C s 87 -0.176096 10 O s + 83 -0.163291 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040226D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353786 13 O s 74 -0.350409 9 O s + 78 -0.346773 9 O s 110 0.280325 13 O s + 104 -0.216774 12 C pz 73 0.158666 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030171D+00 + MO Center= -2.3D+00, -2.0D-01, 6.0D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377042 8 O s 65 0.351141 8 O s + 87 -0.352552 10 O s 83 -0.297691 10 O s + 94 -0.180480 11 C py 64 -0.160863 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821151D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201832 6 C s 2 0.179581 1 C s + 56 0.172738 7 C s 11 0.169306 2 C s + 20 0.166763 3 C s 29 0.167564 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919733D-01 + MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225708 4 C s 47 -0.219934 6 C s + 20 0.168540 3 C s 33 0.160967 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861442D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195293 1 C s 11 -0.192322 2 C s + 38 0.179902 5 C s 42 0.161574 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513554D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261339 5 C s 42 0.240154 5 C s + 20 -0.185458 3 C s 11 0.155003 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.836671D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207501 11 C s 29 0.192704 4 C s + 96 0.170959 11 C s 84 0.167400 10 O px + 85 -0.162089 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.470774D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258215 13 O py 20 -0.174252 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138645D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218663 7 C px 48 -0.175714 6 C px + 85 -0.175737 10 O py 11 0.152584 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.913617D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192006 13 O py 85 -0.190377 10 O py + 58 -0.182897 7 C py 94 0.176391 11 C py + 48 0.150357 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.318649D-01 + MO Center= 1.4D-01, -1.0D+00, -1.0D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195709 3 C py 94 0.193687 11 C py + 13 -0.184778 2 C py 85 -0.183536 10 O py + 124 -0.161584 17 H s 6 0.150527 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100273D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210004 8 O s 30 0.195589 4 C px + 57 -0.191701 7 C px 111 -0.171213 13 O px + 4 -0.165136 1 C py 12 0.159467 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990756D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285968 12 C py 41 0.216995 5 C pz + 76 0.209595 9 O py 40 -0.199430 5 C py + 105 0.173199 12 C s 78 -0.169516 9 O s + 101 0.168738 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863506D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202223 4 C px 51 0.162229 6 C s + 97 -0.158792 11 C px 85 -0.157308 10 O py + 126 0.156064 18 H s 102 0.154824 12 C px + 113 0.150630 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730175D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302507 9 O s 77 0.266079 9 O pz + 113 -0.228434 13 O pz 74 0.157622 9 O s + 104 -0.152084 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709352D-01 + MO Center= -9.6D-01, -7.5D-01, 4.0D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.252775 8 O s 84 0.251997 10 O px + 87 0.213867 10 O s 67 -0.193922 8 O py + 66 -0.185243 8 O px 57 0.178152 7 C px + 21 0.161960 3 C px 12 -0.157279 2 C px + 3 -0.153943 1 C px 31 -0.153590 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603478D-01 + MO Center= -1.7D-01, 9.3D-01, 4.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.217862 5 C px 102 0.192923 12 C px + 75 0.165105 9 O px 69 0.156931 8 O s + 86 -0.157545 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.533065D-01 + MO Center= -1.2D+00, 8.4D-02, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.273127 11 C pz 68 0.255616 8 O pz + 86 0.253910 10 O pz 90 0.161930 10 O pz + 99 0.155724 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501233D-01 + MO Center= 5.9D-01, -8.6D-01, -2.2D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229484 1 C py 12 0.227287 2 C px + 122 0.192709 16 H s 13 0.188053 2 C py + 3 0.173915 1 C px 120 -0.169892 15 H s + 49 -0.167914 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184465D-01 + MO Center= 4.8D-01, 2.7D+00, 2.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326547 5 C pz 130 0.256047 20 H s + 131 0.208689 20 H s 40 0.201450 5 C py + 132 -0.157054 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089502D-01 + MO Center= 4.5D-01, 4.2D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270243 9 O pz 113 0.197011 13 O pz + 104 -0.193213 12 C pz 22 0.183848 3 C py + 81 0.151334 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039030D-01 + MO Center= -1.1D+00, 4.3D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281255 8 O px 84 0.279063 10 O px + 53 -0.178390 6 C py 87 0.178262 10 O s + 85 0.176419 10 O py 97 0.174479 11 C px + 70 0.169753 8 O px 93 -0.157380 11 C px + 51 -0.155539 6 C s 88 0.151110 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933810D-01 + MO Center= 7.3D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.251739 13 O px 39 -0.232416 5 C px + 21 -0.219018 3 C px 30 0.203193 4 C px + 3 0.184651 1 C px 115 0.153850 13 O px + 75 0.152079 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835833D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216670 4 C py 4 0.198971 1 C py + 22 -0.194667 3 C py 13 -0.168544 2 C py + 23 0.163656 3 C pz 124 0.163056 17 H s + 14 0.160224 2 C pz 125 0.151001 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691346D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290331 9 O px 102 0.195613 12 C px + 79 0.183984 9 O px 57 -0.180670 7 C px + 30 -0.171448 4 C px 3 -0.165663 1 C px + 21 0.160023 3 C px 39 -0.152474 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638170D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272627 13 O pz 117 0.187575 13 O pz + 5 -0.185556 1 C pz 32 -0.185400 4 C pz + 112 -0.170285 13 O py 49 -0.158907 6 C py + 77 0.150463 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250615D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417147 10 O pz 68 -0.366407 8 O pz + 90 0.327914 10 O pz 72 -0.258539 8 O pz + 111 0.208032 13 O px 115 0.152017 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144456D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424063 13 O px 75 -0.341620 9 O px + 115 0.313788 13 O px 79 -0.241230 9 O px + 86 -0.210041 10 O pz 90 -0.154481 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884963D-01 + MO Center= -1.8D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.432786 8 O py 71 0.285341 8 O py + 66 -0.276063 8 O px 76 -0.275752 9 O py + 51 0.251674 6 C s 85 0.201512 10 O py + 98 0.198177 11 C py 89 0.193695 10 O py + 80 -0.177899 9 O py 87 -0.172554 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847910D-01 + MO Center= -1.9D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478297 9 O py 80 0.311056 9 O py + 67 0.241246 8 O py 42 -0.200548 5 C s + 114 0.179587 13 O s 71 0.163683 8 O py + 66 -0.151632 8 O px 107 0.151337 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.730815D-01 + MO Center= 3.7D-01, -1.4D+00, -2.1D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316212 6 C pz 32 -0.287230 4 C pz + 14 -0.233540 2 C pz 54 0.229091 6 C pz + 5 0.226883 1 C pz 68 -0.219577 8 O pz + 36 -0.204094 4 C pz 18 -0.162837 2 C pz + 72 -0.160361 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604033D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293013 3 C pz 59 -0.288094 7 C pz + 113 0.245230 13 O pz 14 -0.222410 2 C pz + 27 0.212256 3 C pz 117 0.199726 13 O pz + 5 0.195697 1 C pz 63 -0.174018 7 C pz + 18 -0.169439 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.423473D-02 + MO Center= -4.0D-01, -1.0D+00, -1.0D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325219 11 C pz 36 0.317890 4 C pz + 32 0.274250 4 C pz 54 0.275339 6 C pz + 68 -0.270095 8 O pz 72 -0.259440 8 O pz + 9 -0.251575 1 C pz 99 0.245557 11 C pz + 59 -0.232383 7 C pz 63 -0.231233 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.013067D-02 + MO Center= 7.7D-01, -5.8D-01, 8.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378764 2 C pz 9 0.367547 1 C pz + 27 -0.329897 3 C pz 63 -0.295911 7 C pz + 102 0.297132 12 C px 14 0.285727 2 C pz + 5 0.279055 1 C pz 59 -0.278651 7 C pz + 106 0.262450 12 C px 23 -0.247784 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.958738D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471249 12 C px 106 0.396949 12 C px + 79 -0.333858 9 O px 75 -0.329727 9 O px + 129 0.325805 19 H s 133 -0.269127 21 H s + 27 0.240849 3 C pz 63 0.239633 7 C pz + 15 0.214784 2 C s 9 -0.213154 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.915908D-02 + MO Center= -2.7D-01, -1.2D+00, -4.6D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446714 4 C pz 95 -0.433734 11 C pz + 99 -0.418721 11 C pz 54 0.327730 6 C pz + 27 -0.326083 3 C pz 18 -0.309991 2 C pz + 32 0.288065 4 C pz 72 0.269432 8 O pz + 50 0.259195 6 C pz 68 0.248323 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.945738D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323719 14 H s 87 -0.823673 10 O s + 96 0.507338 11 C s 52 0.441257 6 C px + 88 0.438712 10 O px 42 -0.373419 5 C s + 60 -0.370217 7 C s 129 0.365430 19 H s + 84 0.273592 10 O px 51 -0.271808 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.474328D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.964990 18 H s 123 0.822348 16 H s + 33 -0.802928 4 C s 125 0.734621 17 H s + 24 -0.664458 3 C s 42 0.561606 5 C s + 121 0.498459 15 H s 15 -0.474952 2 C s + 114 0.462386 13 O s 6 -0.438370 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.110153D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117768 5 C s 133 -1.102673 21 H s + 131 -0.982490 20 H s 129 -0.844401 19 H s + 105 -0.636381 12 C s 114 0.454359 13 O s + 125 -0.412499 17 H s 123 -0.399165 16 H s + 119 0.360697 14 H s 127 -0.329592 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282982D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024398 17 H s 133 -0.841353 21 H s + 129 -0.719319 19 H s 45 -0.711799 5 C pz + 24 -0.706703 3 C s 114 -0.583197 13 O s + 131 0.555113 20 H s 42 0.501933 5 C s + 26 0.492672 3 C py 127 0.465576 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408101D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259481 16 H s 24 1.000579 3 C s + 121 -0.943495 15 H s 15 -0.923588 2 C s + 125 -0.839692 17 H s 33 -0.643917 4 C s + 127 0.623137 18 H s 7 -0.588140 1 C px + 6 0.576458 1 C s 129 -0.488346 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.508990D-01 + MO Center= 4.5D-01, -8.1D-01, -1.7D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.737118 12 C s 131 -0.596333 20 H s + 33 0.534998 4 C s 54 0.515274 6 C pz + 127 -0.515792 18 H s 9 -0.476806 1 C pz + 44 0.466326 5 C py 121 0.436841 15 H s + 6 -0.419718 1 C s 27 0.417823 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587275D-01 + MO Center= 6.5D-01, 1.5D+00, 2.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.322331 20 H s 133 -0.886043 21 H s + 6 -0.727165 1 C s 127 -0.693966 18 H s + 121 0.668578 15 H s 96 0.628228 11 C s + 44 -0.616827 5 C py 45 -0.608202 5 C pz + 15 -0.571819 2 C s 43 0.565338 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673467D-01 + MO Center= 1.7D+00, -2.6D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.411870 18 H s 123 -1.106530 16 H s + 129 1.034672 19 H s 16 0.937848 2 C px + 34 -0.923467 4 C px 33 -0.851834 4 C s + 6 0.812897 1 C s 43 0.816453 5 C px + 133 -0.720828 21 H s 125 -0.686115 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726105D-01 + MO Center= 7.8D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.152613 19 H s 133 -0.965324 21 H s + 43 0.901565 5 C px 123 0.899300 16 H s + 16 -0.683018 2 C px 127 -0.668931 18 H s + 131 -0.662388 20 H s 105 0.619518 12 C s + 125 0.595078 17 H s 44 0.588646 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835448D-01 + MO Center= 1.7D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.419058 15 H s 125 -1.142056 17 H s + 15 -1.057539 2 C s 105 0.988952 12 C s + 60 0.980564 7 C s 24 0.915265 3 C s + 26 -0.784799 3 C py 8 0.779635 1 C py + 7 0.693926 1 C px 35 0.676228 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.142709D-01 + MO Center= -9.3D-01, -3.3D-02, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.985808 11 C s 6 1.216454 1 C s + 105 1.110955 12 C s 52 0.878935 6 C px + 121 -0.799000 15 H s 33 -0.777674 4 C s + 51 -0.586242 6 C s 89 0.572175 10 O py + 87 -0.539291 10 O s 25 0.500352 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.281184D-01 + MO Center= 3.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.952864 12 C s 42 -1.287115 5 C s + 96 -1.028878 11 C s 44 0.994027 5 C py + 24 -0.842296 3 C s 45 -0.710019 5 C pz + 107 0.697591 12 C py 60 -0.636483 7 C s + 51 0.602676 6 C s 15 0.538930 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.409668D-01 + MO Center= 1.4D-01, -7.0D-01, -7.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.149115 7 C s 33 -1.043657 4 C s + 16 0.983913 2 C px 51 -0.988601 6 C s + 26 0.941019 3 C py 125 0.830302 17 H s + 62 -0.729897 7 C py 17 -0.682031 2 C py + 98 -0.649119 11 C py 42 -0.593725 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.689310D-01 + MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.563682 12 C py 42 -1.438381 5 C s + 44 1.014122 5 C py 6 0.732950 1 C s + 53 0.731042 6 C py 78 0.713913 9 O s + 8 0.677031 1 C py 24 0.651574 3 C s + 45 -0.626557 5 C pz 108 -0.599944 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806411D-01 + MO Center= 8.8D-03, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.987516 4 C s 6 -1.487711 1 C s + 25 -1.414424 3 C px 96 1.123872 11 C s + 17 1.008569 2 C py 34 -0.984552 4 C px + 69 -0.898935 8 O s 97 -0.870379 11 C px + 51 0.785477 6 C s 7 -0.616797 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.123092D-01 + MO Center= 5.0D-01, -2.1D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.214078 3 C s 108 1.576544 12 C pz + 78 -1.377818 9 O s 7 -1.196407 1 C px + 53 1.173864 6 C py 8 1.151185 1 C py + 26 0.970437 3 C py 34 0.912940 4 C px + 60 -0.872255 7 C s 35 0.770809 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154424D-01 + MO Center= 8.3D-01, -1.3D+00, -3.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.533837 2 C s 35 -1.605638 4 C py + 24 -1.334669 3 C s 6 1.188585 1 C s + 97 -1.057461 11 C px 61 -0.983407 7 C px + 16 -0.969986 2 C px 7 0.933561 1 C px + 52 -0.924933 6 C px 51 -0.855031 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375084D-01 + MO Center= 3.7D-01, 2.3D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.202215 7 C s 108 1.865503 12 C pz + 51 1.609857 6 C s 8 -1.544677 1 C py + 53 -1.494873 6 C py 78 -1.264731 9 O s + 6 -1.119270 1 C s 24 -0.981409 3 C s + 17 -0.924479 2 C py 116 0.890038 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594376D-01 + MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.899230 6 C s 97 -2.023261 11 C px + 33 -1.673323 4 C s 52 -1.486519 6 C px + 17 -1.445014 2 C py 96 -1.415115 11 C s + 61 1.123208 7 C px 53 0.894478 6 C py + 35 -0.686585 4 C py 98 0.627745 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.945945D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.264438 1 C s 60 -2.177476 7 C s + 25 1.974580 3 C px 51 1.971559 6 C s + 98 -1.339518 11 C py 35 1.299582 4 C py + 69 -1.290646 8 O s 52 1.276167 6 C px + 61 1.180432 7 C px 15 -1.087433 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924722D-01 + MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.448008 1 C s 53 2.342924 6 C py + 15 -2.288575 2 C s 24 -2.021388 3 C s + 33 2.003624 4 C s 8 1.760084 1 C py + 16 1.702115 2 C px 34 -1.682624 4 C px + 62 -1.667096 7 C py 26 -1.499399 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987548D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.149004 6 C py 6 2.012372 1 C s + 15 -1.844820 2 C s 8 1.676198 1 C py + 24 -1.673320 3 C s 61 1.649676 7 C px + 34 -1.634783 4 C px 33 1.563956 4 C s + 16 1.483994 2 C px 26 -1.315115 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116305D-01 + MO Center= 2.3D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.518763 6 C px 6 -1.320629 1 C s + 33 -1.303935 4 C s 15 1.205354 2 C s + 60 -1.192449 7 C s 7 -1.173246 1 C px + 24 1.167859 3 C s 35 -1.117121 4 C py + 62 1.083081 7 C py 61 0.902841 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 3 0 1521 1521 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.97e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02884273 y = -0.01444087 z = 0.09048281 + + moments of inertia (a.u.) + ------------------ + 2476.420969807716 87.535696802586 73.696928212641 + 87.535696802586 1588.047065485593 -40.586070773038 + 73.696928212641 -40.586070773038 3658.524043151016 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683977 -0.239938 -0.239938 1.163854 + 1 0 1 0 0.241070 -0.515064 -0.515064 1.271198 + 1 0 0 1 -0.807898 -3.731452 -3.731452 6.655007 + + 2 2 0 0 -51.863237 -398.844998 -398.844998 745.826759 + 2 1 1 0 -6.352661 25.830398 25.830398 -58.013458 + 2 1 0 1 0.620892 21.011630 21.011630 -41.402368 + 2 0 2 0 -44.631399 -659.270326 -659.270326 1273.909254 + 2 0 1 1 -2.740841 -5.551185 -5.551185 8.361529 + 2 0 0 2 -60.436756 -83.724003 -83.724003 107.011250 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-4.8D-06 hess= 1.2D-06 energy= -648.495682 mode=accept + new step= 1.00 predicted energy= -648.495682 + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32610325 -2.30853595 0.21086244 + 2 C 6.0000 1.99088170 -0.87765631 -0.37406680 + 3 C 6.0000 0.89688257 -2.97141477 0.15614383 + 4 C 6.0000 2.06145245 -2.25249846 -0.14317816 + 5 C 6.0000 0.44528120 3.47825050 -0.27736221 + 6 C 6.0000 -0.42454443 -0.92303380 -0.03160327 + 7 C 6.0000 0.76178726 -0.21776385 -0.31664894 + 8 O 8.0000 -2.79730911 -1.00097048 0.35296295 + 9 O 8.0000 0.38440028 1.84539094 1.54201167 + 10 O 8.0000 -1.89879267 0.97136377 -0.33340536 + 11 C 6.0000 -1.78961227 -0.35672365 0.02785307 + 12 C 6.0000 0.51621219 2.12392709 0.35643434 + 13 O 8.0000 0.78585718 1.15645949 -0.62836607 + 14 H 1.0000 -2.83866061 1.24225120 -0.24743090 + 15 H 1.0000 -1.24165817 -2.84259513 0.43573783 + 16 H 1.0000 2.87622173 -0.29685068 -0.60221065 + 17 H 1.0000 0.94407096 -4.03822865 0.34309272 + 18 H 1.0000 3.02020619 -2.75763098 -0.19214627 + 19 H 1.0000 -0.40529383 3.50680563 -0.96559504 + 20 H 1.0000 0.32514733 4.23790532 0.49511090 + 21 H 1.0000 1.34918141 3.67577764 -0.86111186 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7298619309 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.1638536981 1.2711977914 6.6550066767 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495681659434 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.616246 -4.362500 0.398472 0.000267 -0.000030 0.000179 + 2 C 3.762221 -1.658530 -0.706884 0.000196 -0.000056 -0.000023 + 3 C 1.694862 -5.615160 0.295069 -0.000236 -0.000170 -0.000064 + 4 C 3.895580 -4.256605 -0.270567 0.000045 0.000150 -0.000030 + 5 C 0.841459 6.572940 -0.524139 -0.000014 -0.000026 -0.000218 + 6 C -0.802273 -1.744281 -0.059722 0.000240 0.000142 -0.000017 + 7 C 1.439569 -0.411514 -0.598380 -0.000264 -0.000010 0.000160 + 8 O -5.286148 -1.891560 0.667003 -0.000028 0.000038 0.000052 + 9 O 0.726411 3.487283 2.913980 0.000098 -0.000030 0.000083 + 10 O -3.588198 1.835611 -0.630045 0.000005 0.000213 -0.000113 + 11 C -3.381877 -0.674110 0.052635 -0.000146 -0.000207 -0.000025 + 12 C 0.975500 4.013640 0.673563 -0.000154 0.000085 0.000123 + 13 O 1.485055 2.185392 -1.187440 0.000005 -0.000078 -0.000178 + 14 H -5.364291 2.347514 -0.467577 0.000001 -0.000033 0.000031 + 15 H -2.346394 -5.371726 0.823425 -0.000057 -0.000017 -0.000077 + 16 H 5.435271 -0.560966 -1.138013 -0.000023 -0.000022 0.000037 + 17 H 1.784035 -7.631146 0.648351 0.000032 0.000049 0.000013 + 18 H 5.707362 -5.211167 -0.363104 -0.000024 -0.000010 -0.000046 + 19 H -0.765894 6.626902 -1.824710 0.000068 0.000031 -0.000022 + 20 H 0.614439 8.008480 0.935624 -0.000026 -0.000046 0.000066 + 21 H 2.549583 6.946213 -1.627265 0.000017 0.000028 0.000070 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -648.49568166 -3.6D-06 0.00020 0.00005 0.00134 0.00295 1843.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39216 -0.00011 + 2 Stretch 1 6 1.41000 0.00010 + 3 Stretch 1 15 1.08353 0.00004 + 4 Stretch 2 4 1.39588 -0.00007 + 5 Stretch 2 7 1.39622 0.00013 + 6 Stretch 2 16 1.08315 -0.00004 + 7 Stretch 3 4 1.40095 0.00009 + 8 Stretch 3 17 1.08410 -0.00004 + 9 Stretch 4 18 1.08479 -0.00002 + 10 Stretch 5 12 1.49697 0.00003 + 11 Stretch 5 19 1.09451 -0.00004 + 12 Stretch 5 20 1.09006 0.00002 + 13 Stretch 5 21 1.09399 -0.00002 + 14 Stretch 6 7 1.40927 -0.00015 + 15 Stretch 6 11 1.47907 0.00016 + 16 Stretch 7 13 1.40934 -0.00002 + 17 Stretch 8 11 1.23944 0.00002 + 18 Stretch 9 12 1.22497 0.00008 + 19 Stretch 10 11 1.38067 0.00020 + 20 Stretch 10 14 0.98190 -0.00001 + 21 Stretch 12 13 1.40660 0.00010 + 22 Bend 1 3 4 119.62442 -0.00004 + 23 Bend 1 3 17 120.00145 0.00003 + 24 Bend 1 6 7 117.88939 0.00000 + 25 Bend 1 6 11 115.70596 -0.00000 + 26 Bend 2 4 3 119.91694 0.00001 + 27 Bend 2 4 18 119.72574 0.00000 + 28 Bend 2 7 6 120.85282 0.00001 + 29 Bend 2 7 13 115.89489 -0.00002 + 30 Bend 3 1 6 121.49702 0.00004 + 31 Bend 3 1 15 121.04861 -0.00001 + 32 Bend 3 4 18 120.35669 -0.00001 + 33 Bend 4 2 7 120.21245 -0.00003 + 34 Bend 4 2 16 121.44327 0.00001 + 35 Bend 4 3 17 120.37406 0.00000 + 36 Bend 5 12 9 127.61750 0.00003 + 37 Bend 5 12 13 109.56781 -0.00002 + 38 Bend 6 1 15 117.45310 -0.00003 + 39 Bend 6 7 13 123.16797 0.00001 + 40 Bend 6 11 8 124.18643 0.00003 + 41 Bend 6 11 10 115.51615 -0.00002 + 42 Bend 7 2 16 118.34419 0.00002 + 43 Bend 7 6 11 126.40141 -0.00000 + 44 Bend 7 13 12 120.83307 -0.00004 + 45 Bend 8 11 10 120.28724 -0.00002 + 46 Bend 9 12 13 122.80935 -0.00001 + 47 Bend 11 10 14 108.55154 -0.00004 + 48 Bend 12 5 19 109.06571 0.00006 + 49 Bend 12 5 20 109.61360 -0.00007 + 50 Bend 12 5 21 110.49457 0.00000 + 51 Bend 19 5 20 109.98513 0.00001 + 52 Bend 19 5 21 107.56914 -0.00001 + 53 Bend 20 5 21 110.08206 0.00001 + 54 Torsion 1 3 4 2 0.49312 -0.00000 + 55 Torsion 1 3 4 18 -179.79663 0.00000 + 56 Torsion 1 6 7 2 0.85643 0.00001 + 57 Torsion 1 6 7 13 177.37859 -0.00001 + 58 Torsion 1 6 11 8 4.71527 0.00004 + 59 Torsion 1 6 11 10 -174.12274 0.00002 + 60 Torsion 2 4 3 17 -179.60212 0.00000 + 61 Torsion 2 7 6 11 -178.45750 0.00002 + 62 Torsion 2 7 13 12 -112.75551 -0.00003 + 63 Torsion 3 1 6 7 -0.80121 -0.00003 + 64 Torsion 3 1 6 11 178.58593 -0.00004 + 65 Torsion 3 4 2 7 -0.43596 -0.00002 + 66 Torsion 3 4 2 16 179.67219 -0.00000 + 67 Torsion 4 2 7 6 -0.25319 0.00001 + 68 Torsion 4 2 7 13 -177.01734 0.00003 + 69 Torsion 4 3 1 6 0.13677 0.00002 + 70 Torsion 4 3 1 15 179.71489 -0.00002 + 71 Torsion 5 12 13 7 -173.17641 -0.00004 + 72 Torsion 6 1 3 17 -179.76835 0.00002 + 73 Torsion 6 7 2 16 179.64198 -0.00000 + 74 Torsion 6 7 13 12 70.56321 -0.00001 + 75 Torsion 6 11 10 14 -179.35216 0.00002 + 76 Torsion 7 2 4 18 179.85194 -0.00002 + 77 Torsion 7 6 1 15 179.60610 0.00002 + 78 Torsion 7 6 11 8 -175.95772 0.00002 + 79 Torsion 7 6 11 10 5.20426 0.00001 + 80 Torsion 7 13 12 9 7.60656 -0.00001 + 81 Torsion 8 11 10 14 1.76098 0.00000 + 82 Torsion 9 12 5 19 -116.28308 -0.00003 + 83 Torsion 9 12 5 20 4.18416 -0.00003 + 84 Torsion 9 12 5 21 125.67367 -0.00006 + 85 Torsion 11 6 1 15 -1.00676 0.00001 + 86 Torsion 11 6 7 13 -1.93533 0.00000 + 87 Torsion 13 7 2 16 2.87782 0.00002 + 88 Torsion 13 12 5 19 64.54772 -0.00000 + 89 Torsion 13 12 5 20 -174.98504 0.00000 + 90 Torsion 13 12 5 21 -53.49553 -0.00003 + 91 Torsion 15 1 3 17 -0.19024 -0.00003 + 92 Torsion 16 2 4 18 -0.03991 -0.00001 + 93 Torsion 17 3 4 18 0.10814 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1820.0 + Time prior to 1st pass: 1820.0 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.958D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956687463 -1.43D+03 8.36D-05 5.46D-05 1838.6 + d= 0,ls=0.0,diis 2 -648.4956830561 -1.43D-05 2.66D-05 2.72D-06 1845.0 + d= 0,ls=0.0,diis 3 -648.4956820367 1.02D-06 1.93D-05 1.40D-05 1851.5 + d= 0,ls=0.0,diis 4 -648.4956834195 -1.38D-06 2.37D-06 4.71D-08 1858.3 + d= 0,ls=0.0,diis 5 -648.4956834225 -2.98D-09 1.11D-06 2.35D-08 1864.8 + + + Total DFT energy = -648.495683422529 + One electron energy = -2428.921554106963 + Coulomb energy = 1087.751115982484 + Exchange-Corr. energy = -86.122039067513 + Nuclear repulsion energy = 778.796793769463 + + Numeric. integr. density = 93.999972434427 + + Total iterative time = 44.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019872D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123293D+00 + MO Center= -1.5D+00, 4.9D-01, -2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320599 10 O s 83 0.298877 10 O s + 92 0.209387 11 C s 65 0.198974 8 O s + 114 0.196777 13 O s 69 0.183325 8 O s + 110 0.162897 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114061D+00 + MO Center= -7.0D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.321795 13 O s 110 0.286297 13 O s + 74 0.213977 9 O s 78 0.208307 9 O s + 101 0.204060 12 C s 87 -0.176116 10 O s + 83 -0.163292 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040239D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353562 13 O s 74 -0.350597 9 O s + 78 -0.346952 9 O s 110 0.280102 13 O s + 104 -0.216796 12 C pz 73 0.158755 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030174D+00 + MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377328 8 O s 65 0.351452 8 O s + 87 -0.352126 10 O s 83 -0.297281 10 O s + 94 -0.180321 11 C py 64 -0.161005 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821338D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201818 6 C s 2 0.179504 1 C s + 56 0.172834 7 C s 11 0.169369 2 C s + 29 0.167552 4 C s 20 0.166697 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920052D-01 + MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225663 4 C s 47 -0.219731 6 C s + 20 0.168645 3 C s 33 0.160884 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862091D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195295 1 C s 11 -0.192318 2 C s + 38 0.179686 5 C s 42 0.161346 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513670D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261368 5 C s 42 0.240155 5 C s + 20 -0.185424 3 C s 11 0.155002 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837733D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207481 11 C s 29 0.192680 4 C s + 96 0.170882 11 C s 84 0.167491 10 O px + 85 -0.162369 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471430D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258426 13 O py 20 -0.174286 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139115D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218894 7 C px 48 -0.175476 6 C px + 85 -0.175996 10 O py 11 0.152721 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914488D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.191931 13 O py 85 -0.190254 10 O py + 58 -0.183124 7 C py 94 0.176445 11 C py + 48 0.150853 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.318986D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195513 3 C py 94 0.193678 11 C py + 13 -0.184845 2 C py 85 -0.183479 10 O py + 124 -0.161502 17 H s 6 0.150641 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100555D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209861 8 O s 30 0.195450 4 C px + 57 -0.191468 7 C px 111 -0.171454 13 O px + 4 -0.165222 1 C py 12 0.159276 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990863D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286097 12 C py 41 0.216666 5 C pz + 76 0.209498 9 O py 40 -0.199763 5 C py + 105 0.173320 12 C s 78 -0.169186 9 O s + 101 0.168750 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863788D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202447 4 C px 51 0.162503 6 C s + 97 -0.158738 11 C px 85 -0.157045 10 O py + 126 0.156109 18 H s 102 0.154909 12 C px + 113 0.150660 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730378D-01 + MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302483 9 O s 77 0.265854 9 O pz + 113 -0.227667 13 O pz 74 0.157691 9 O s + 104 -0.152095 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709404D-01 + MO Center= -9.5D-01, -7.4D-01, 3.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251781 8 O s 84 0.251868 10 O px + 87 0.213865 10 O s 67 -0.193480 8 O py + 66 -0.183797 8 O px 57 0.178989 7 C px + 21 0.162022 3 C px 12 -0.158164 2 C px + 3 -0.153945 1 C px 31 -0.152723 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603776D-01 + MO Center= -1.7D-01, 9.2D-01, 4.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216589 5 C px 102 0.192174 12 C px + 75 0.164894 9 O px 86 -0.158725 10 O pz + 69 0.156565 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533351D-01 + MO Center= -1.2D+00, 9.5D-02, 3.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272325 11 C pz 68 0.255702 8 O pz + 86 0.253362 10 O pz 90 0.161613 10 O pz + 99 0.155410 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501406D-01 + MO Center= 5.9D-01, -8.7D-01, -2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229812 1 C py 12 0.227714 2 C px + 122 0.192897 16 H s 13 0.188058 2 C py + 3 0.174384 1 C px 120 -0.170230 15 H s + 49 -0.168097 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184622D-01 + MO Center= 4.8D-01, 2.7D+00, 2.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326430 5 C pz 130 0.255871 20 H s + 131 0.208592 20 H s 40 0.201522 5 C py + 132 -0.157978 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089188D-01 + MO Center= 4.6D-01, 4.8D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270354 9 O pz 113 0.197198 13 O pz + 104 -0.193030 12 C pz 22 0.183462 3 C py + 81 0.151413 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038839D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281611 8 O px 84 0.279200 10 O px + 53 -0.178469 6 C py 87 0.178262 10 O s + 85 0.176563 10 O py 97 0.175096 11 C px + 70 0.169965 8 O px 93 -0.156887 11 C px + 51 -0.155691 6 C s 88 0.151172 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933945D-01 + MO Center= 7.3D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252261 13 O px 39 -0.232984 5 C px + 21 -0.218603 3 C px 30 0.202731 4 C px + 3 0.184099 1 C px 115 0.154222 13 O px + 75 0.152001 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835841D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216865 4 C py 4 0.199333 1 C py + 22 -0.195486 3 C py 13 -0.168943 2 C py + 23 0.163335 3 C pz 124 0.163563 17 H s + 14 0.160008 2 C pz 125 0.151484 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691415D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.289996 9 O px 102 0.195476 12 C px + 79 0.183758 9 O px 57 -0.180715 7 C px + 30 -0.171335 4 C px 3 -0.165652 1 C px + 21 0.160067 3 C px 39 -0.152520 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638124D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272753 13 O pz 117 0.187648 13 O pz + 5 -0.185557 1 C pz 32 -0.185400 4 C pz + 112 -0.170282 13 O py 49 -0.158599 6 C py + 77 0.150738 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250699D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.416150 10 O pz 68 -0.366261 8 O pz + 90 0.327186 10 O pz 72 -0.258408 8 O pz + 111 0.208492 13 O px 115 0.152365 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.145152D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.423199 13 O px 75 -0.341775 9 O px + 115 0.313196 13 O px 79 -0.241259 9 O px + 86 -0.210306 10 O pz 90 -0.154722 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884592D-01 + MO Center= -1.8D+00, -1.5D-01, 4.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.433585 8 O py 71 0.285858 8 O py + 66 -0.276406 8 O px 76 -0.274401 9 O py + 51 0.252271 6 C s 85 0.201430 10 O py + 98 0.198527 11 C py 89 0.193665 10 O py + 80 -0.177017 9 O py 87 -0.173004 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847696D-01 + MO Center= -1.8D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.478893 9 O py 80 0.311456 9 O py + 67 0.239863 8 O py 42 -0.200702 5 C s + 114 0.179934 13 O s 71 0.162805 8 O py + 107 0.151700 12 C py 66 -0.150367 8 O px + + Vector 46 Occ=2.000000D+00 E=-2.730602D-01 + MO Center= 3.7D-01, -1.4D+00, -8.5D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316063 6 C pz 32 -0.286961 4 C pz + 14 -0.233272 2 C pz 54 0.228904 6 C pz + 5 0.226884 1 C pz 68 -0.219772 8 O pz + 36 -0.203915 4 C pz 18 -0.162645 2 C pz + 72 -0.160460 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603715D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293004 3 C pz 59 -0.288077 7 C pz + 113 0.245546 13 O pz 14 -0.222365 2 C pz + 27 0.212283 3 C pz 117 0.199978 13 O pz + 5 0.195425 1 C pz 63 -0.173995 7 C pz + 18 -0.169426 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.424597D-02 + MO Center= -4.0D-01, -1.0D+00, 4.0D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324848 11 C pz 36 0.317961 4 C pz + 32 0.274295 4 C pz 54 0.275155 6 C pz + 68 -0.269782 8 O pz 72 -0.259113 8 O pz + 9 -0.251842 1 C pz 99 0.245397 11 C pz + 59 -0.232275 7 C pz 63 -0.231271 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.014278D-02 + MO Center= 7.7D-01, -5.8D-01, 8.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378855 2 C pz 9 0.367449 1 C pz + 27 -0.329861 3 C pz 63 -0.296005 7 C pz + 102 0.297264 12 C px 14 0.285767 2 C pz + 5 0.279022 1 C pz 59 -0.278619 7 C pz + 106 0.262500 12 C px 23 -0.247798 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.880829D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.470892 12 C px 106 0.396842 12 C px + 79 -0.333643 9 O px 75 -0.329440 9 O px + 129 0.326691 19 H s 133 -0.267740 21 H s + 27 0.241201 3 C pz 63 0.239915 7 C pz + 15 0.215149 2 C s 9 -0.213140 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.916807D-02 + MO Center= -2.7D-01, -1.2D+00, -4.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446512 4 C pz 95 -0.433235 11 C pz + 99 -0.418269 11 C pz 54 0.328209 6 C pz + 27 -0.325991 3 C pz 18 -0.310052 2 C pz + 32 0.287969 4 C pz 72 0.269171 8 O pz + 50 0.259147 6 C pz 68 0.248105 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.938976D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323581 14 H s 87 -0.823395 10 O s + 96 0.506606 11 C s 52 0.441067 6 C px + 88 0.438449 10 O px 42 -0.374829 5 C s + 60 -0.369461 7 C s 129 0.367020 19 H s + 84 0.273427 10 O px 51 -0.271782 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.472079D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965363 18 H s 123 0.822392 16 H s + 33 -0.803379 4 C s 125 0.734822 17 H s + 24 -0.664359 3 C s 42 0.561651 5 C s + 121 0.498421 15 H s 15 -0.474523 2 C s + 114 0.462457 13 O s 6 -0.438207 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.110749D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.117122 5 C s 133 -1.100186 21 H s + 131 -0.984255 20 H s 129 -0.844108 19 H s + 105 -0.635808 12 C s 114 0.455100 13 O s + 125 -0.413938 17 H s 123 -0.397842 16 H s + 119 0.361352 14 H s 127 -0.330469 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.282983D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024051 17 H s 133 -0.844598 21 H s + 129 -0.718587 19 H s 45 -0.712361 5 C pz + 24 -0.706724 3 C s 114 -0.582778 13 O s + 131 0.553257 20 H s 42 0.503757 5 C s + 26 0.492380 3 C py 127 0.464255 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407971D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258490 16 H s 24 0.999992 3 C s + 121 -0.942624 15 H s 15 -0.923810 2 C s + 125 -0.838773 17 H s 33 -0.643645 4 C s + 127 0.622617 18 H s 7 -0.587902 1 C px + 6 0.575994 1 C s 129 -0.485943 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509380D-01 + MO Center= 4.5D-01, -8.2D-01, -1.8D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.732195 12 C s 131 -0.590843 20 H s + 33 0.538610 4 C s 127 -0.522007 18 H s + 54 0.515468 6 C pz 9 -0.476700 1 C pz + 44 0.462676 5 C py 121 0.441243 15 H s + 6 -0.426198 1 C s 27 0.417281 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587124D-01 + MO Center= 6.6D-01, 1.5D+00, 1.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.320670 20 H s 133 -0.896603 21 H s + 6 -0.723862 1 C s 127 -0.689881 18 H s + 121 0.664699 15 H s 96 0.626537 11 C s + 44 -0.615046 5 C py 45 -0.608400 5 C pz + 15 -0.572205 2 C s 43 0.573203 5 C px + + Vector 59 Occ=0.000000D+00 E= 1.673567D-01 + MO Center= 1.7D+00, -3.9D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.414682 18 H s 123 -1.111896 16 H s + 129 1.032129 19 H s 16 0.940295 2 C px + 34 -0.925311 4 C px 33 -0.852625 4 C s + 6 0.815014 1 C s 43 0.813159 5 C px + 133 -0.716078 21 H s 125 -0.684555 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726418D-01 + MO Center= 7.6D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.153061 19 H s 133 -0.959200 21 H s + 43 0.899361 5 C px 123 0.894680 16 H s + 16 -0.682912 2 C px 131 -0.670934 20 H s + 127 -0.664840 18 H s 105 0.618565 12 C s + 125 0.598741 17 H s 44 0.591348 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835627D-01 + MO Center= 1.6D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.418936 15 H s 125 -1.140608 17 H s + 15 -1.059744 2 C s 105 0.990726 12 C s + 60 0.977936 7 C s 24 0.915705 3 C s + 26 -0.783486 3 C py 8 0.779206 1 C py + 7 0.692928 1 C px 35 0.676230 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.144428D-01 + MO Center= -9.2D-01, -2.0D-02, -2.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.982269 11 C s 6 1.214414 1 C s + 105 1.125680 12 C s 52 0.878275 6 C px + 121 -0.796431 15 H s 33 -0.776075 4 C s + 51 -0.583955 6 C s 89 0.569838 10 O py + 87 -0.538316 10 O s 60 -0.503274 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.281895D-01 + MO Center= 2.2D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.947985 12 C s 42 -1.287682 5 C s + 96 -1.044431 11 C s 44 0.993723 5 C py + 24 -0.841325 3 C s 45 -0.706950 5 C pz + 107 0.698379 12 C py 60 -0.641044 7 C s + 51 0.610947 6 C s 15 0.535808 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410914D-01 + MO Center= 1.4D-01, -7.0D-01, -7.0D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148974 7 C s 33 -1.040287 4 C s + 16 0.983863 2 C px 51 -0.986354 6 C s + 26 0.939634 3 C py 125 0.829017 17 H s + 62 -0.731939 7 C py 17 -0.680829 2 C py + 98 -0.647761 11 C py 42 -0.600196 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690598D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.560237 12 C py 42 -1.435428 5 C s + 44 1.011541 5 C py 6 0.740834 1 C s + 53 0.735753 6 C py 78 0.716422 9 O s + 8 0.680226 1 C py 24 0.654328 3 C s + 45 -0.622606 5 C pz 108 -0.602726 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807082D-01 + MO Center= 1.1D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.987953 4 C s 6 -1.484330 1 C s + 25 -1.414017 3 C px 96 1.123352 11 C s + 17 1.009771 2 C py 34 -0.982086 4 C px + 69 -0.897492 8 O s 97 -0.869610 11 C px + 51 0.784242 6 C s 7 -0.617738 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122796D-01 + MO Center= 5.1D-01, -2.3D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.227772 3 C s 108 1.567660 12 C pz + 78 -1.370896 9 O s 7 -1.204456 1 C px + 53 1.169366 6 C py 8 1.146145 1 C py + 26 0.976561 3 C py 34 0.916243 4 C px + 60 -0.872689 7 C s 35 0.784475 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.153880D-01 + MO Center= 8.2D-01, -1.2D+00, -3.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.528634 2 C s 35 -1.599182 4 C py + 24 -1.313603 3 C s 6 1.184548 1 C s + 97 -1.060580 11 C px 61 -0.981287 7 C px + 16 -0.971244 2 C px 7 0.922750 1 C px + 52 -0.925422 6 C px 51 -0.856999 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375971D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.201903 7 C s 108 1.866107 12 C pz + 51 1.612665 6 C s 8 -1.544617 1 C py + 53 -1.493197 6 C py 78 -1.264260 9 O s + 6 -1.119260 1 C s 24 -0.975477 3 C s + 17 -0.923847 2 C py 116 0.891237 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595759D-01 + MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.905151 6 C s 97 -2.026693 11 C px + 33 -1.672836 4 C s 52 -1.485507 6 C px + 17 -1.443953 2 C py 96 -1.416733 11 C s + 61 1.125969 7 C px 53 0.899827 6 C py + 35 -0.683717 4 C py 69 -0.626815 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.946222D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.267492 1 C s 60 -2.178698 7 C s + 25 1.972104 3 C px 51 1.960006 6 C s + 98 -1.342923 11 C py 35 1.299555 4 C py + 69 -1.291206 8 O s 52 1.279168 6 C px + 61 1.178903 7 C px 15 -1.085470 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924751D-01 + MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.450603 1 C s 53 2.345428 6 C py + 15 -2.293956 2 C s 24 -2.026061 3 C s + 33 2.008980 4 C s 8 1.762736 1 C py + 16 1.705190 2 C px 34 -1.686322 4 C px + 62 -1.672802 7 C py 26 -1.501809 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987016D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.141303 6 C py 6 1.999474 1 C s + 15 -1.835351 2 C s 8 1.671221 1 C py + 24 -1.664154 3 C s 61 1.646786 7 C px + 34 -1.629075 4 C px 33 1.554777 4 C s + 16 1.477435 2 C px 26 -1.306884 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116070D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.530147 6 C px 6 -1.324589 1 C s + 33 -1.310881 4 C s 15 1.210238 2 C s + 60 -1.197040 7 C s 7 -1.179921 1 C px + 24 1.173501 3 C s 35 -1.123355 4 C py + 62 1.091440 7 C py 61 0.912247 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 4 0 2028 2028 + data(b): 2.66e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02814913 y = -0.01404476 z = 0.09094364 + + moments of inertia (a.u.) + ------------------ + 2476.354649870716 88.614917007220 74.173050653530 + 88.614917007220 1587.348460724548 -40.835465520067 + 74.173050653530 -40.835465520067 3657.493477643183 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.683317 -0.269191 -0.269191 1.221699 + 1 0 1 0 0.240583 -0.531987 -0.531987 1.304557 + 1 0 0 1 -0.809955 -3.751887 -3.751887 6.693820 + + 2 2 0 0 -51.863766 -398.625777 -398.625777 745.387788 + 2 1 1 0 -6.353378 26.124609 26.124609 -58.602597 + 2 1 0 1 0.642431 21.131655 21.131655 -41.620879 + 2 0 2 0 -44.625062 -659.214040 -659.214040 1273.803017 + 2 0 1 1 -2.735236 -5.615478 -5.615478 8.495720 + 2 0 0 2 -60.445114 -83.762034 -83.762034 107.078954 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-06 hess= 8.8D-07 energy= -648.495683 mode=accept + new step= 1.00 predicted energy= -648.495683 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32643748 -2.30828510 0.20970546 + 2 C 6.0000 1.99154729 -0.87828718 -0.37377879 + 3 C 6.0000 0.89660538 -2.97156367 0.15530291 + 4 C 6.0000 2.06161393 -2.25334146 -0.14322975 + 5 C 6.0000 0.44382145 3.47784051 -0.27701894 + 6 C 6.0000 -0.42390169 -0.92265748 -0.03196916 + 7 C 6.0000 0.76310800 -0.21783149 -0.31639456 + 8 O 8.0000 -2.79570249 -0.99871317 0.35632659 + 9 O 8.0000 0.38217170 1.84555159 1.54248408 + 10 O 8.0000 -1.89739773 0.97146540 -0.33574949 + 11 C 6.0000 -1.78821122 -0.35542336 0.02847157 + 12 C 6.0000 0.51599147 2.12390621 0.35710429 + 13 O 8.0000 0.78810016 1.15660017 -0.62675150 + 14 H 1.0000 -2.83681370 1.24355276 -0.24890229 + 15 H 1.0000 -1.24204507 -2.84199189 0.43482258 + 16 H 1.0000 2.87724962 -0.29760367 -0.60116422 + 17 H 1.0000 0.94303080 -4.03861893 0.34182858 + 18 H 1.0000 3.02026120 -2.75884149 -0.19160754 + 19 H 1.0000 -0.40888591 3.50512209 -0.96280108 + 20 H 1.0000 0.32569811 4.23879589 0.49439304 + 21 H 1.0000 1.34580425 3.67455315 -0.86398757 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7967937695 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2216989974 1.3045566682 6.6938199898 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495683422529 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.616877 -4.362026 0.396286 -0.000028 -0.000040 0.000121 + 2 C 3.763479 -1.659722 -0.706339 -0.000093 0.000003 -0.000021 + 3 C 1.694338 -5.615441 0.293480 -0.000031 0.000012 -0.000073 + 4 C 3.895885 -4.258198 -0.270665 0.000041 0.000033 -0.000001 + 5 C 0.838701 6.572166 -0.523490 -0.000019 -0.000022 0.000032 + 6 C -0.801058 -1.743570 -0.060413 0.000024 0.000108 -0.000012 + 7 C 1.442065 -0.411642 -0.597899 0.000032 -0.000008 0.000055 + 8 O -5.283112 -1.887294 0.673360 -0.000014 0.000000 0.000044 + 9 O 0.722200 3.487587 2.914872 0.000091 0.000004 -0.000010 + 10 O -3.585562 1.835803 -0.634475 -0.000022 -0.000051 -0.000062 + 11 C -3.379229 -0.671653 0.053803 0.000067 0.000009 -0.000036 + 12 C 0.975082 4.013601 0.674829 -0.000102 0.000047 -0.000078 + 13 O 1.489293 2.185657 -1.184389 -0.000029 -0.000056 0.000034 + 14 H -5.360801 2.349974 -0.470357 0.000012 0.000008 0.000023 + 15 H -2.347125 -5.370586 0.821696 -0.000010 0.000001 -0.000050 + 16 H 5.437213 -0.562389 -1.136036 0.000001 0.000020 0.000028 + 17 H 1.782070 -7.631883 0.645962 0.000021 -0.000034 0.000016 + 18 H 5.707466 -5.213454 -0.362086 0.000015 -0.000031 -0.000032 + 19 H -0.772682 6.623720 -1.819430 0.000044 -0.000028 -0.000022 + 20 H 0.615480 8.010163 0.934267 -0.000025 0.000009 -0.000017 + 21 H 2.543201 6.943899 -1.632700 0.000026 0.000014 0.000059 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -648.49568342 -1.8D-06 0.00005 0.00002 0.00255 0.00677 1921.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39238 0.00001 + 2 Stretch 1 6 1.40992 0.00005 + 3 Stretch 1 15 1.08345 -0.00000 + 4 Stretch 2 4 1.39601 0.00001 + 5 Stretch 2 7 1.39591 -0.00005 + 6 Stretch 2 16 1.08322 0.00001 + 7 Stretch 3 4 1.40079 0.00002 + 8 Stretch 3 17 1.08423 0.00004 + 9 Stretch 4 18 1.08484 0.00003 + 10 Stretch 5 12 1.49682 -0.00005 + 11 Stretch 5 19 1.09460 -0.00002 + 12 Stretch 5 20 1.08999 -0.00000 + 13 Stretch 5 21 1.09398 -0.00001 + 14 Stretch 6 7 1.40949 -0.00005 + 15 Stretch 6 11 1.47877 -0.00005 + 16 Stretch 7 13 1.40926 -0.00003 + 17 Stretch 8 11 1.23950 0.00002 + 18 Stretch 9 12 1.22495 -0.00002 + 19 Stretch 10 11 1.38029 -0.00003 + 20 Stretch 10 14 0.98187 -0.00001 + 21 Stretch 12 13 1.40631 -0.00001 + 22 Bend 1 3 4 119.64437 -0.00002 + 23 Bend 1 3 17 119.98054 0.00002 + 24 Bend 1 6 7 117.89253 0.00001 + 25 Bend 1 6 11 115.70570 -0.00001 + 26 Bend 2 4 3 119.89980 -0.00001 + 27 Bend 2 4 18 119.73319 0.00001 + 28 Bend 2 7 6 120.85186 0.00002 + 29 Bend 2 7 13 115.89891 -0.00001 + 30 Bend 3 1 6 121.47846 -0.00003 + 31 Bend 3 1 15 121.04897 0.00002 + 32 Bend 3 4 18 120.36630 -0.00000 + 33 Bend 4 2 7 120.22625 0.00003 + 34 Bend 4 2 16 121.44327 -0.00001 + 35 Bend 4 3 17 120.37500 0.00000 + 36 Bend 5 12 9 127.60679 -0.00000 + 37 Bend 5 12 13 109.57983 0.00002 + 38 Bend 6 1 15 117.47170 0.00001 + 39 Bend 6 7 13 123.16651 -0.00001 + 40 Bend 6 11 8 124.16954 0.00000 + 41 Bend 6 11 10 115.52728 -0.00000 + 42 Bend 7 2 16 118.33043 -0.00002 + 43 Bend 7 6 11 126.39896 -0.00001 + 44 Bend 7 13 12 120.88613 0.00003 + 45 Bend 8 11 10 120.29227 -0.00000 + 46 Bend 9 12 13 122.80880 -0.00001 + 47 Bend 11 10 14 108.58626 0.00000 + 48 Bend 12 5 19 108.99747 -0.00001 + 49 Bend 12 5 20 109.68737 0.00002 + 50 Bend 12 5 21 110.49956 -0.00001 + 51 Bend 19 5 20 109.97289 0.00000 + 52 Bend 19 5 21 107.55721 0.00001 + 53 Bend 20 5 21 110.09278 -0.00001 + 54 Torsion 1 3 4 2 0.49230 -0.00000 + 55 Torsion 1 3 4 18 -179.81482 0.00000 + 56 Torsion 1 6 7 2 0.84965 0.00001 + 57 Torsion 1 6 7 13 177.40517 -0.00001 + 58 Torsion 1 6 11 8 4.86165 0.00003 + 59 Torsion 1 6 11 10 -173.93582 0.00003 + 60 Torsion 2 4 3 17 -179.61556 0.00000 + 61 Torsion 2 7 6 11 -178.51228 0.00001 + 62 Torsion 2 7 13 12 -112.88867 -0.00003 + 63 Torsion 3 1 6 7 -0.77466 -0.00002 + 64 Torsion 3 1 6 11 178.65534 -0.00002 + 65 Torsion 3 4 2 7 -0.41582 -0.00001 + 66 Torsion 3 4 2 16 179.65877 -0.00000 + 67 Torsion 4 2 7 6 -0.26930 0.00001 + 68 Torsion 4 2 7 13 -177.06433 0.00002 + 69 Torsion 4 3 1 6 0.11380 0.00002 + 70 Torsion 4 3 1 15 179.76640 -0.00001 + 71 Torsion 5 12 13 7 -173.03889 -0.00001 + 72 Torsion 6 1 3 17 -179.77877 0.00001 + 73 Torsion 6 7 2 16 179.65840 0.00000 + 74 Torsion 6 7 13 12 70.39836 -0.00002 + 75 Torsion 6 11 10 14 -179.35099 0.00001 + 76 Torsion 7 2 4 18 179.88934 -0.00001 + 77 Torsion 7 6 1 15 179.56079 0.00001 + 78 Torsion 7 6 11 8 -175.76423 0.00002 + 79 Torsion 7 6 11 10 5.43829 0.00002 + 80 Torsion 7 13 12 9 7.68580 -0.00000 + 81 Torsion 8 11 10 14 1.80128 0.00001 + 82 Torsion 9 12 5 19 -115.98422 -0.00003 + 83 Torsion 9 12 5 20 4.47092 -0.00002 + 84 Torsion 9 12 5 21 126.02556 -0.00003 + 85 Torsion 11 6 1 15 -1.00920 0.00001 + 86 Torsion 11 6 7 13 -1.95675 0.00000 + 87 Torsion 13 7 2 16 2.86337 0.00001 + 88 Torsion 13 12 5 19 64.78463 -0.00002 + 89 Torsion 13 12 5 20 -174.76022 -0.00001 + 90 Torsion 13 12 5 21 -53.20559 -0.00002 + 91 Torsion 15 1 3 17 -0.12617 -0.00002 + 92 Torsion 16 2 4 18 -0.03607 -0.00001 + 93 Torsion 17 3 4 18 0.07732 0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1896.8 + Time prior to 1st pass: 1896.8 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956820540 -1.43D+03 2.97D-05 7.19D-06 1915.5 + d= 0,ls=0.0,diis 2 -648.4956840182 -1.96D-06 8.02D-06 2.29D-07 1922.0 + d= 0,ls=0.0,diis 3 -648.4956839549 6.33D-08 5.34D-06 1.02D-06 1928.4 + + + Total DFT energy = -648.495683954871 + One electron energy = -2428.931327396939 + Coulomb energy = 1087.755446459063 + Exchange-Corr. energy = -86.122083395559 + Nuclear repulsion energy = 778.802280378564 + + Numeric. integr. density = 93.999972531558 + + Total iterative time = 31.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019872D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123323D+00 + MO Center= -1.5D+00, 4.9D-01, -2.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321015 10 O s 83 0.299258 10 O s + 92 0.209578 11 C s 65 0.199074 8 O s + 114 0.196236 13 O s 69 0.183390 8 O s + 110 0.162420 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114070D+00 + MO Center= -6.5D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322197 13 O s 110 0.286637 13 O s + 74 0.214106 9 O s 78 0.208443 9 O s + 101 0.204241 12 C s 87 -0.175639 10 O s + 83 -0.162831 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040230D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353491 13 O s 74 -0.350645 9 O s + 78 -0.347003 9 O s 110 0.280037 13 O s + 104 -0.216830 12 C pz 73 0.158777 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030187D+00 + MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377405 8 O s 65 0.351537 8 O s + 87 -0.351985 10 O s 83 -0.297148 10 O s + 94 -0.180306 11 C py 64 -0.161045 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821391D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201811 6 C s 2 0.179511 1 C s + 56 0.172828 7 C s 11 0.169373 2 C s + 29 0.167561 4 C s 20 0.166706 3 C s + + Vector 19 Occ=2.000000D+00 E=-7.920085D-01 + MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225775 4 C s 47 -0.219935 6 C s + 20 0.168536 3 C s 33 0.160953 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862162D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195289 1 C s 11 -0.192205 2 C s + 38 0.179780 5 C s 42 0.161416 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513563D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261430 5 C s 42 0.240206 5 C s + 20 -0.185372 3 C s 11 0.154984 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837993D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207515 11 C s 29 0.192653 4 C s + 96 0.170894 11 C s 84 0.167541 10 O px + 85 -0.162550 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471589D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258451 13 O py 20 -0.174295 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139191D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218948 7 C px 85 -0.176227 10 O py + 48 -0.175262 6 C px 11 0.152768 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914719D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.191993 13 O py 85 -0.190120 10 O py + 58 -0.183259 7 C py 94 0.176405 11 C py + 48 0.151089 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319149D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195482 3 C py 94 0.193745 11 C py + 13 -0.184824 2 C py 85 -0.183534 10 O py + 124 -0.161493 17 H s 6 0.150706 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100676D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209856 8 O s 30 0.195453 4 C px + 57 -0.191464 7 C px 111 -0.171500 13 O px + 4 -0.165207 1 C py 12 0.159225 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990754D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286111 12 C py 41 0.216619 5 C pz + 76 0.209492 9 O py 40 -0.199801 5 C py + 105 0.173356 12 C s 78 -0.169143 9 O s + 101 0.168761 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863814D-01 + MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202569 4 C px 51 0.162675 6 C s + 97 -0.158778 11 C px 85 -0.157016 10 O py + 126 0.156167 18 H s 102 0.154824 12 C px + 113 0.150562 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730503D-01 + MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302415 9 O s 77 0.265751 9 O pz + 113 -0.227705 13 O pz 74 0.157654 9 O s + 104 -0.152001 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709496D-01 + MO Center= -9.5D-01, -7.4D-01, 3.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251821 8 O s 84 0.251797 10 O px + 87 0.213851 10 O s 67 -0.193455 8 O py + 66 -0.183915 8 O px 57 0.178873 7 C px + 21 0.162035 3 C px 12 -0.158095 2 C px + 3 -0.154006 1 C px 31 -0.152863 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603671D-01 + MO Center= -1.7D-01, 9.2D-01, 4.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216081 5 C px 102 0.192027 12 C px + 75 0.164832 9 O px 86 -0.159201 10 O pz + 69 0.156359 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533458D-01 + MO Center= -1.2D+00, 9.7D-02, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272010 11 C pz 68 0.255610 8 O pz + 86 0.253139 10 O pz 90 0.161476 10 O pz + 99 0.155269 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501573D-01 + MO Center= 5.9D-01, -8.7D-01, -2.3D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229867 1 C py 12 0.227704 2 C px + 122 0.192877 16 H s 13 0.188039 2 C py + 3 0.174336 1 C px 120 -0.170221 15 H s + 49 -0.168208 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184646D-01 + MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326514 5 C pz 130 0.255785 20 H s + 131 0.208528 20 H s 40 0.201445 5 C py + 132 -0.158338 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089109D-01 + MO Center= 4.6D-01, 4.7D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270377 9 O pz 113 0.197058 13 O pz + 104 -0.193028 12 C pz 22 0.183463 3 C py + 81 0.151426 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038688D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281622 8 O px 84 0.279327 10 O px + 53 -0.178584 6 C py 87 0.178333 10 O s + 85 0.176610 10 O py 97 0.175258 11 C px + 70 0.169979 8 O px 93 -0.156713 11 C px + 51 -0.155463 6 C s 88 0.151251 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933984D-01 + MO Center= 7.3D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252463 13 O px 39 -0.233475 5 C px + 21 -0.218416 3 C px 30 0.202499 4 C px + 3 0.183964 1 C px 115 0.154364 13 O px + 75 0.151888 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835746D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216933 4 C py 4 0.199428 1 C py + 22 -0.195541 3 C py 13 -0.168934 2 C py + 23 0.163403 3 C pz 124 0.163629 17 H s + 14 0.160128 2 C pz 125 0.151549 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691470D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.289997 9 O px 102 0.195469 12 C px + 79 0.183759 9 O px 57 -0.180786 7 C px + 30 -0.171317 4 C px 3 -0.165710 1 C px + 21 0.160234 3 C px 39 -0.152630 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638223D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272817 13 O pz 117 0.187686 13 O pz + 5 -0.185590 1 C pz 32 -0.185417 4 C pz + 112 -0.170344 13 O py 49 -0.158382 6 C py + 77 0.150911 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.250770D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.416290 10 O pz 68 -0.366452 8 O pz + 90 0.327298 10 O pz 72 -0.258536 8 O pz + 111 0.207996 13 O px 115 0.152022 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.145158D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.423460 13 O px 75 -0.341977 9 O px + 115 0.313408 13 O px 79 -0.241413 9 O px + 86 -0.209811 10 O pz 90 -0.154337 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884507D-01 + MO Center= -1.8D+00, -1.5D-01, 4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.434075 8 O py 71 0.286187 8 O py + 66 -0.276599 8 O px 76 -0.273618 9 O py + 51 0.252494 6 C s 85 0.201541 10 O py + 98 0.198743 11 C py 89 0.193785 10 O py + 80 -0.176508 9 O py 87 -0.173212 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847635D-01 + MO Center= -1.8D-01, 9.4D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.479366 9 O py 80 0.311761 9 O py + 67 0.239151 8 O py 42 -0.200832 5 C s + 114 0.180218 13 O s 71 0.162332 8 O py + 107 0.151866 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.730707D-01 + MO Center= 3.7D-01, -1.4D+00, -1.1D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316072 6 C pz 32 -0.286940 4 C pz + 14 -0.233319 2 C pz 54 0.228904 6 C pz + 5 0.226960 1 C pz 68 -0.219812 8 O pz + 36 -0.203900 4 C pz 18 -0.162677 2 C pz + 72 -0.160486 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603751D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293025 3 C pz 59 -0.288130 7 C pz + 113 0.245590 13 O pz 14 -0.222321 2 C pz + 27 0.212321 3 C pz 117 0.200012 13 O pz + 5 0.195331 1 C pz 63 -0.174012 7 C pz + 18 -0.169422 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.425169D-02 + MO Center= -4.0D-01, -1.0D+00, 1.5D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324816 11 C pz 36 0.317977 4 C pz + 32 0.274318 4 C pz 54 0.275189 6 C pz + 68 -0.269769 8 O pz 72 -0.259106 8 O pz + 9 -0.251863 1 C pz 99 0.245377 11 C pz + 59 -0.232264 7 C pz 63 -0.231290 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.014611D-02 + MO Center= 7.7D-01, -5.8D-01, 8.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378941 2 C pz 9 0.367494 1 C pz + 27 -0.330015 3 C pz 63 -0.296248 7 C pz + 102 0.296975 12 C px 14 0.285848 2 C pz + 5 0.279076 1 C pz 59 -0.278808 7 C pz + 106 0.262222 12 C px 23 -0.247928 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.881521D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471096 12 C px 106 0.397063 12 C px + 79 -0.333788 9 O px 75 -0.329562 9 O px + 129 0.327119 19 H s 133 -0.267239 21 H s + 27 0.241017 3 C pz 63 0.239722 7 C pz + 15 0.215318 2 C s 9 -0.212882 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.916537D-02 + MO Center= -2.7D-01, -1.2D+00, -4.1D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446542 4 C pz 95 -0.433246 11 C pz + 99 -0.418268 11 C pz 54 0.328272 6 C pz + 27 -0.326035 3 C pz 18 -0.310075 2 C pz + 32 0.287991 4 C pz 72 0.269186 8 O pz + 50 0.259161 6 C pz 68 0.248123 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.935305D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323505 14 H s 87 -0.823353 10 O s + 96 0.506447 11 C s 52 0.441001 6 C px + 88 0.438316 10 O px 42 -0.375355 5 C s + 60 -0.369332 7 C s 129 0.367746 19 H s + 84 0.273342 10 O px 51 -0.271844 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470722D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965286 18 H s 123 0.822435 16 H s + 33 -0.803363 4 C s 125 0.734840 17 H s + 24 -0.664340 3 C s 42 0.561692 5 C s + 121 0.498546 15 H s 15 -0.474513 2 C s + 114 0.462497 13 O s 6 -0.438251 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.111069D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.116478 5 C s 133 -1.099248 21 H s + 131 -0.984953 20 H s 129 -0.843362 19 H s + 105 -0.635737 12 C s 114 0.455482 13 O s + 125 -0.414776 17 H s 123 -0.397440 16 H s + 119 0.361687 14 H s 127 -0.331009 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283072D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024224 17 H s 133 -0.845707 21 H s + 129 -0.718618 19 H s 45 -0.712400 5 C pz + 24 -0.706950 3 C s 114 -0.582574 13 O s + 131 0.551693 20 H s 42 0.505309 5 C s + 26 0.492485 3 C py 127 0.463540 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407816D-01 + MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258401 16 H s 24 0.999721 3 C s + 121 -0.942712 15 H s 15 -0.923852 2 C s + 125 -0.837967 17 H s 33 -0.643869 4 C s + 127 0.622480 18 H s 7 -0.587997 1 C px + 6 0.576127 1 C s 129 -0.485087 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509361D-01 + MO Center= 4.5D-01, -8.3D-01, -1.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.730503 12 C s 131 -0.588322 20 H s + 33 0.539315 4 C s 127 -0.524829 18 H s + 54 0.515520 6 C pz 9 -0.476624 1 C pz + 44 0.461111 5 C py 121 0.441776 15 H s + 6 -0.427726 1 C s 27 0.417117 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.587026D-01 + MO Center= 6.6D-01, 1.5D+00, 1.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.320982 20 H s 133 -0.900564 21 H s + 6 -0.721602 1 C s 127 -0.687613 18 H s + 121 0.662356 15 H s 96 0.625791 11 C s + 44 -0.614883 5 C py 45 -0.609636 5 C pz + 43 0.575400 5 C px 15 -0.572131 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673639D-01 + MO Center= 1.7D+00, -4.7D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.416212 18 H s 123 -1.114150 16 H s + 129 1.030459 19 H s 16 0.941351 2 C px + 34 -0.926265 4 C px 33 -0.853895 4 C s + 6 0.816658 1 C s 43 0.811436 5 C px + 133 -0.713561 21 H s 125 -0.683492 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726591D-01 + MO Center= 7.6D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.153830 19 H s 133 -0.957483 21 H s + 43 0.899285 5 C px 123 0.892304 16 H s + 16 -0.682393 2 C px 131 -0.673436 20 H s + 127 -0.662956 18 H s 105 0.618003 12 C s + 125 0.599522 17 H s 44 0.592187 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835649D-01 + MO Center= 1.5D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.419629 15 H s 125 -1.140797 17 H s + 15 -1.059974 2 C s 105 0.990933 12 C s + 60 0.977350 7 C s 24 0.915864 3 C s + 26 -0.783569 3 C py 8 0.779527 1 C py + 7 0.692905 1 C px 35 0.676105 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.144858D-01 + MO Center= -9.1D-01, -1.7D-02, -2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.981418 11 C s 6 1.213750 1 C s + 105 1.128806 12 C s 52 0.877787 6 C px + 121 -0.795307 15 H s 33 -0.775781 4 C s + 51 -0.583676 6 C s 89 0.569389 10 O py + 87 -0.538131 10 O s 60 -0.503532 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.281795D-01 + MO Center= 2.0D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.946760 12 C s 42 -1.287239 5 C s + 96 -1.048433 11 C s 44 0.993097 5 C py + 24 -0.841074 3 C s 45 -0.706177 5 C pz + 107 0.697984 12 C py 60 -0.644471 7 C s + 51 0.613400 6 C s 15 0.535648 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410883D-01 + MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148290 7 C s 33 -1.038619 4 C s + 16 0.983848 2 C px 51 -0.985215 6 C s + 26 0.938762 3 C py 125 0.828674 17 H s + 62 -0.732314 7 C py 17 -0.680266 2 C py + 98 -0.647607 11 C py 42 -0.603288 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690749D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.559543 12 C py 42 -1.434729 5 C s + 44 1.011023 5 C py 6 0.741956 1 C s + 53 0.736350 6 C py 78 0.717652 9 O s + 8 0.680124 1 C py 24 0.654386 3 C s + 45 -0.621458 5 C pz 108 -0.603837 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807187D-01 + MO Center= 1.2D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.988826 4 C s 6 -1.483728 1 C s + 25 -1.414240 3 C px 96 1.123469 11 C s + 17 1.010721 2 C py 34 -0.981790 4 C px + 69 -0.897310 8 O s 97 -0.869501 11 C px + 51 0.784591 6 C s 7 -0.618509 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122670D-01 + MO Center= 5.2D-01, -2.4D-01, 3.3D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.234083 3 C s 108 1.563828 12 C pz + 78 -1.367558 9 O s 7 -1.207808 1 C px + 53 1.168034 6 C py 8 1.144368 1 C py + 26 0.979396 3 C py 34 0.918342 4 C px + 60 -0.871873 7 C s 35 0.790434 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.153798D-01 + MO Center= 8.2D-01, -1.2D+00, -3.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.526481 2 C s 35 -1.596026 4 C py + 24 -1.304384 3 C s 6 1.184116 1 C s + 97 -1.062798 11 C px 61 -0.981296 7 C px + 16 -0.972550 2 C px 52 -0.926103 6 C px + 7 0.917930 1 C px 51 -0.859145 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.376049D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.200260 7 C s 108 1.867445 12 C pz + 51 1.611399 6 C s 8 -1.544107 1 C py + 53 -1.493307 6 C py 78 -1.265003 9 O s + 6 -1.119412 1 C s 24 -0.974639 3 C s + 17 -0.922027 2 C py 116 0.891548 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595625D-01 + MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.906887 6 C s 97 -2.026189 11 C px + 33 -1.673238 4 C s 52 -1.484551 6 C px + 17 -1.444560 2 C py 96 -1.416318 11 C s + 61 1.127011 7 C px 53 0.899578 6 C py + 35 -0.683309 4 C py 69 -0.626675 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945883D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268033 1 C s 60 -2.178311 7 C s + 25 1.971375 3 C px 51 1.957070 6 C s + 98 -1.344052 11 C py 35 1.298838 4 C py + 69 -1.291667 8 O s 52 1.279574 6 C px + 61 1.178793 7 C px 15 -1.084593 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924618D-01 + MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.450199 1 C s 53 2.343793 6 C py + 15 -2.293645 2 C s 24 -2.026084 3 C s + 33 2.009714 4 C s 8 1.762004 1 C py + 16 1.704575 2 C px 34 -1.686068 4 C px + 62 -1.673338 7 C py 26 -1.501497 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987012D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.142850 6 C py 6 1.997083 1 C s + 15 -1.833124 2 C s 8 1.672902 1 C py + 24 -1.662066 3 C s 61 1.650264 7 C px + 34 -1.629308 4 C px 33 1.552589 4 C s + 16 1.477239 2 C px 26 -1.305055 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115925D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.530041 6 C px 6 -1.325872 1 C s + 33 -1.312050 4 C s 15 1.211469 2 C s + 60 -1.197425 7 C s 7 -1.179764 1 C px + 24 1.174647 3 C s 35 -1.122334 4 C py + 62 1.091724 7 C py 61 0.910985 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 2 0 1014 1014 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.32e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02767168 y = -0.01394934 z = 0.09079594 + + moments of inertia (a.u.) + ------------------ + 2476.226334930318 88.713620678945 73.940252143476 + 88.713620678945 1587.329137286735 -40.965224533658 + 73.940252143476 -40.965224533658 3657.325508519869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.682064 -0.289811 -0.289811 1.261687 + 1 0 1 0 0.240069 -0.536295 -0.536295 1.312658 + 1 0 0 1 -0.809761 -3.745757 -3.745757 6.681752 + + 2 2 0 0 -51.864715 -398.613805 -398.613805 745.362894 + 2 1 1 0 -6.358735 26.159572 26.159572 -58.677878 + 2 1 0 1 0.641531 21.065122 21.065122 -41.488713 + 2 0 2 0 -44.624728 -659.175891 -659.175891 1273.727053 + 2 0 1 1 -2.736369 -5.647836 -5.647836 8.559302 + 2 0 0 2 -60.447086 -83.762397 -83.762397 107.077709 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-7.9D-07 hess= 2.6D-07 energy= -648.495684 mode=accept + new step= 1.00 predicted energy= -648.495684 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32666017 -2.30823902 0.20873685 + 2 C 6.0000 1.99181223 -0.87846625 -0.37359072 + 3 C 6.0000 0.89648128 -2.97155301 0.15520109 + 4 C 6.0000 2.06167767 -2.25352495 -0.14269575 + 5 C 6.0000 0.44310630 3.47762111 -0.27688829 + 6 C 6.0000 -0.42386287 -0.92263839 -0.03269726 + 7 C 6.0000 0.76345550 -0.21790589 -0.31672594 + 8 O 8.0000 -2.79550974 -0.99813802 0.35622321 + 9 O 8.0000 0.38345990 1.84536227 1.54269081 + 10 O 8.0000 -1.89689773 0.97187715 -0.33577155 + 11 C 6.0000 -1.78796454 -0.35499087 0.02822090 + 12 C 6.0000 0.51672830 2.12374748 0.35724139 + 13 O 8.0000 0.78868749 1.15663415 -0.62675169 + 14 H 1.0000 -2.83615678 1.24434365 -0.24866047 + 15 H 1.0000 -1.24221650 -2.84193511 0.43399564 + 16 H 1.0000 2.87771867 -0.29791611 -0.60056796 + 17 H 1.0000 0.94257410 -4.03861668 0.34181049 + 18 H 1.0000 3.02037436 -2.75899562 -0.19015347 + 19 H 1.0000 -0.41118500 3.50434612 -0.96080298 + 20 H 1.0000 0.32638376 4.23887773 0.49441546 + 21 H 1.0000 1.34360186 3.67433913 -0.86614553 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.8022803786 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2616869859 1.3126582350 6.6817520747 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495683954871 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617298 -4.361939 0.394455 -0.000102 -0.000004 0.000041 + 2 C 3.763979 -1.660060 -0.705984 -0.000115 0.000029 -0.000034 + 3 C 1.694104 -5.615421 0.293288 0.000048 0.000049 -0.000048 + 4 C 3.896006 -4.258545 -0.269656 0.000025 -0.000018 0.000014 + 5 C 0.837349 6.571751 -0.523243 -0.000011 0.000000 0.000103 + 6 C -0.800985 -1.743534 -0.061789 -0.000057 0.000020 -0.000002 + 7 C 1.442722 -0.411782 -0.598525 0.000095 0.000000 0.000024 + 8 O -5.282747 -1.886207 0.673164 -0.000019 -0.000016 0.000042 + 9 O 0.724634 3.487229 2.915263 0.000077 0.000018 -0.000000 + 10 O -3.584617 1.836582 -0.634516 -0.000043 -0.000118 -0.000048 + 11 C -3.378763 -0.670835 0.053330 0.000099 0.000100 -0.000021 + 12 C 0.976475 4.013301 0.675088 -0.000059 -0.000005 -0.000112 + 13 O 1.490403 2.185722 -1.184389 -0.000026 -0.000019 0.000062 + 14 H -5.359559 2.351469 -0.469900 0.000029 0.000014 0.000018 + 15 H -2.347449 -5.370479 0.820133 0.000011 -0.000003 -0.000021 + 16 H 5.438100 -0.562980 -1.134909 0.000008 0.000019 0.000025 + 17 H 1.781207 -7.631879 0.645928 0.000007 -0.000040 0.000010 + 18 H 5.707680 -5.213746 -0.359338 0.000013 -0.000022 -0.000018 + 19 H -0.777027 6.622254 -1.815654 0.000030 -0.000038 -0.000038 + 20 H 0.616776 8.010317 0.934310 -0.000034 0.000020 -0.000036 + 21 H 2.539039 6.943494 -1.636778 0.000024 0.000013 0.000039 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -648.49568395 -5.3D-07 0.00009 0.00002 0.00133 0.00434 1985.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39245 0.00005 + 2 Stretch 1 6 1.40983 0.00000 + 3 Stretch 1 15 1.08343 -0.00001 + 4 Stretch 2 4 1.39606 0.00003 + 5 Stretch 2 7 1.39586 -0.00007 + 6 Stretch 2 16 1.08323 0.00001 + 7 Stretch 3 4 1.40071 -0.00001 + 8 Stretch 3 17 1.08424 0.00004 + 9 Stretch 4 18 1.08483 0.00002 + 10 Stretch 5 12 1.49683 -0.00003 + 11 Stretch 5 19 1.09465 -0.00000 + 12 Stretch 5 20 1.08997 -0.00001 + 13 Stretch 5 21 1.09399 0.00000 + 14 Stretch 6 7 1.40963 0.00002 + 15 Stretch 6 11 1.47875 -0.00007 + 16 Stretch 7 13 1.40929 -0.00002 + 17 Stretch 8 11 1.23950 0.00003 + 18 Stretch 9 12 1.22497 -0.00001 + 19 Stretch 10 11 1.38019 -0.00009 + 20 Stretch 10 14 0.98185 -0.00002 + 21 Stretch 12 13 1.40624 -0.00003 + 22 Bend 1 3 4 119.64981 -0.00000 + 23 Bend 1 3 17 119.96979 0.00000 + 24 Bend 1 6 7 117.89046 0.00001 + 25 Bend 1 6 11 115.71006 0.00000 + 26 Bend 2 4 3 119.89753 -0.00001 + 27 Bend 2 4 18 119.73091 0.00001 + 28 Bend 2 7 6 120.85307 0.00002 + 29 Bend 2 7 13 115.90240 -0.00000 + 30 Bend 3 1 6 121.47690 -0.00003 + 31 Bend 3 1 15 121.04023 0.00001 + 32 Bend 3 4 18 120.37079 0.00000 + 33 Bend 4 2 7 120.22588 0.00002 + 34 Bend 4 2 16 121.44022 -0.00001 + 35 Bend 4 3 17 120.38030 -0.00000 + 36 Bend 5 12 9 127.60268 -0.00001 + 37 Bend 5 12 13 109.57969 0.00001 + 38 Bend 6 1 15 117.48229 0.00002 + 39 Bend 6 7 13 123.16279 -0.00002 + 40 Bend 6 11 8 124.16375 -0.00001 + 41 Bend 6 11 10 115.52978 0.00000 + 42 Bend 7 2 16 118.33387 -0.00002 + 43 Bend 7 6 11 126.39698 -0.00001 + 44 Bend 7 13 12 120.88890 0.00003 + 45 Bend 8 11 10 120.29545 0.00000 + 46 Bend 9 12 13 122.81347 -0.00000 + 47 Bend 11 10 14 108.59550 0.00001 + 48 Bend 12 5 19 108.97481 -0.00002 + 49 Bend 12 5 20 109.70585 0.00004 + 50 Bend 12 5 21 110.50852 -0.00001 + 51 Bend 19 5 20 109.96764 0.00000 + 52 Bend 19 5 21 107.54612 0.00000 + 53 Bend 20 5 21 110.10329 -0.00001 + 54 Torsion 1 3 4 2 0.48942 -0.00000 + 55 Torsion 1 3 4 18 -179.82966 0.00000 + 56 Torsion 1 6 7 2 0.83351 0.00000 + 57 Torsion 1 6 7 13 177.40931 -0.00000 + 58 Torsion 1 6 11 8 4.85676 0.00002 + 59 Torsion 1 6 11 10 -173.93505 0.00003 + 60 Torsion 2 4 3 17 -179.62784 -0.00000 + 61 Torsion 2 7 6 11 -178.56467 0.00000 + 62 Torsion 2 7 13 12 -112.85949 -0.00002 + 63 Torsion 3 1 6 7 -0.74014 -0.00001 + 64 Torsion 3 1 6 11 178.72222 -0.00001 + 65 Torsion 3 4 2 7 -0.39491 -0.00000 + 66 Torsion 3 4 2 16 179.66220 -0.00001 + 67 Torsion 4 2 7 6 -0.28040 0.00000 + 68 Torsion 4 2 7 13 -177.09407 0.00001 + 69 Torsion 4 3 1 6 0.08848 0.00001 + 70 Torsion 4 3 1 15 179.80539 -0.00000 + 71 Torsion 5 12 13 7 -172.96787 0.00001 + 72 Torsion 6 1 3 17 -179.79475 0.00001 + 73 Torsion 6 7 2 16 179.66424 0.00000 + 74 Torsion 6 7 13 12 70.40826 -0.00002 + 75 Torsion 6 11 10 14 -179.35186 0.00001 + 76 Torsion 7 2 4 18 179.92212 -0.00001 + 77 Torsion 7 6 1 15 179.53326 0.00000 + 78 Torsion 7 6 11 8 -175.73360 0.00002 + 79 Torsion 7 6 11 10 5.47460 0.00003 + 80 Torsion 7 13 12 9 7.72327 0.00001 + 81 Torsion 8 11 10 14 1.80596 0.00002 + 82 Torsion 9 12 5 19 -115.86647 -0.00003 + 83 Torsion 9 12 5 20 4.57952 -0.00002 + 84 Torsion 9 12 5 21 126.16529 -0.00002 + 85 Torsion 11 6 1 15 -1.00438 0.00000 + 86 Torsion 11 6 7 13 -1.98887 -0.00000 + 87 Torsion 13 7 2 16 2.85057 0.00001 + 88 Torsion 13 12 5 19 64.86670 -0.00003 + 89 Torsion 13 12 5 20 -174.68731 -0.00002 + 90 Torsion 13 12 5 21 -53.10154 -0.00002 + 91 Torsion 15 1 3 17 -0.07783 -0.00001 + 92 Torsion 16 2 4 18 -0.02077 -0.00001 + 93 Torsion 17 3 4 18 0.05308 0.00000 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 1960.5 + Time prior to 1st pass: 1960.5 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956800568 -1.43D+03 4.68D-05 1.77D-05 1979.1 + d= 0,ls=0.0,diis 2 -648.4956849499 -4.89D-06 9.41D-06 2.99D-07 1985.6 + d= 0,ls=0.0,diis 3 -648.4956849186 3.14D-08 5.98D-06 7.80D-07 1992.1 + + + Total DFT energy = -648.495684918559 + One electron energy = -2428.960190922772 + Coulomb energy = 1087.770568338428 + Exchange-Corr. energy = -86.121910364906 + Nuclear repulsion energy = 778.815848030690 + + Numeric. integr. density = 93.999972847921 + + Total iterative time = 31.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019871D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123338D+00 + MO Center= -1.5D+00, 4.9D-01, -3.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321273 10 O s 83 0.299497 10 O s + 92 0.209810 11 C s 65 0.199359 8 O s + 114 0.195649 13 O s 69 0.183638 8 O s + 110 0.161896 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114070D+00 + MO Center= -6.1D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322515 13 O s 110 0.286904 13 O s + 74 0.214319 9 O s 78 0.208662 9 O s + 101 0.204445 12 C s 87 -0.175040 10 O s + 83 -0.162273 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040220D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353517 13 O s 74 -0.350630 9 O s + 78 -0.346984 9 O s 110 0.280065 13 O s + 104 -0.216838 12 C pz 73 0.158770 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030232D+00 + MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377346 8 O s 65 0.351486 8 O s + 87 -0.352054 10 O s 83 -0.297208 10 O s + 94 -0.180284 11 C py 64 -0.161021 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821360D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201804 6 C s 2 0.179562 1 C s + 56 0.172771 7 C s 11 0.169347 2 C s + 20 0.166757 3 C s 29 0.167583 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919967D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.225937 4 C s 47 -0.220272 6 C s + 20 0.168377 3 C s 33 0.161049 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.862069D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195271 1 C s 11 -0.192054 2 C s + 38 0.179953 5 C s 42 0.161567 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513328D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261514 5 C s 42 0.240286 5 C s + 20 -0.185299 3 C s 11 0.154968 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.838017D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207545 11 C s 29 0.192626 4 C s + 96 0.170911 11 C s 84 0.167551 10 O px + 85 -0.162660 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471523D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258393 13 O py 20 -0.174308 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139097D-01 + MO Center= 1.3D-01, -7.3D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218969 7 C px 85 -0.176335 10 O py + 48 -0.175134 6 C px 11 0.152814 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914755D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192053 13 O py 85 -0.190005 10 O py + 58 -0.183358 7 C py 94 0.176374 11 C py + 48 0.151205 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319167D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195514 3 C py 94 0.193823 11 C py + 13 -0.184734 2 C py 85 -0.183592 10 O py + 124 -0.161516 17 H s 6 0.150775 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100796D-01 + MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209917 8 O s 30 0.195513 4 C px + 57 -0.191481 7 C px 111 -0.171524 13 O px + 4 -0.165149 1 C py 12 0.159156 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990593D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286011 12 C py 41 0.216591 5 C pz + 76 0.209545 9 O py 40 -0.199802 5 C py + 105 0.173403 12 C s 78 -0.169257 9 O s + 101 0.168815 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863710D-01 + MO Center= 4.2D-01, -2.1D-01, -5.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202704 4 C px 51 0.162898 6 C s + 97 -0.158876 11 C px 85 -0.157013 10 O py + 126 0.156184 18 H s 102 0.154773 12 C px + 113 0.150397 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730608D-01 + MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302345 9 O s 77 0.265673 9 O pz + 113 -0.227760 13 O pz 74 0.157599 9 O s + 104 -0.151815 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709625D-01 + MO Center= -9.5D-01, -7.4D-01, 3.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.251934 8 O s 84 0.251633 10 O px + 87 0.213778 10 O s 67 -0.193478 8 O py + 66 -0.184189 8 O px 57 0.178726 7 C px + 21 0.162044 3 C px 12 -0.157881 2 C px + 3 -0.153954 1 C px 31 -0.152954 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603502D-01 + MO Center= -1.7D-01, 9.2D-01, 4.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215346 5 C px 102 0.191747 12 C px + 75 0.164823 9 O px 86 -0.159770 10 O pz + 69 0.155927 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533518D-01 + MO Center= -1.2D+00, 9.9D-02, 2.9D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.271675 11 C pz 68 0.255580 8 O pz + 86 0.252761 10 O pz 90 0.161238 10 O pz + 99 0.155101 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501682D-01 + MO Center= 5.9D-01, -8.7D-01, -2.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229879 1 C py 12 0.227752 2 C px + 122 0.192894 16 H s 13 0.187977 2 C py + 3 0.174277 1 C px 120 -0.170206 15 H s + 49 -0.168295 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184606D-01 + MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326636 5 C pz 130 0.255530 20 H s + 131 0.208321 20 H s 40 0.201070 5 C py + 132 -0.159231 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089030D-01 + MO Center= 4.6D-01, 4.3D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270187 9 O pz 113 0.196861 13 O pz + 104 -0.192873 12 C pz 22 0.183622 3 C py + 81 0.151324 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038627D-01 + MO Center= -1.1D+00, 4.1D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281566 8 O px 84 0.279540 10 O px + 53 -0.178659 6 C py 87 0.178550 10 O s + 85 0.176617 10 O py 97 0.175395 11 C px + 70 0.169948 8 O px 93 -0.156546 11 C px + 51 -0.155147 6 C s 88 0.151388 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933920D-01 + MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252712 13 O px 39 -0.233969 5 C px + 21 -0.218167 3 C px 30 0.202296 4 C px + 3 0.183757 1 C px 115 0.154535 13 O px + 75 0.151865 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835616D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217010 4 C py 4 0.199625 1 C py + 22 -0.195420 3 C py 13 -0.168802 2 C py + 23 0.163572 3 C pz 124 0.163646 17 H s + 14 0.160338 2 C pz 125 0.151571 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691549D-01 + MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.289994 9 O px 102 0.195486 12 C px + 79 0.183752 9 O px 57 -0.180804 7 C px + 30 -0.171299 4 C px 3 -0.165799 1 C px + 21 0.160373 3 C px 39 -0.152726 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638290D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272778 13 O pz 117 0.187657 13 O pz + 5 -0.185672 1 C pz 32 -0.185421 4 C pz + 112 -0.170497 13 O py 49 -0.158180 6 C py + 77 0.150955 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251010D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.416396 10 O pz 68 -0.366557 8 O pz + 90 0.327368 10 O pz 72 -0.258606 8 O pz + 111 0.207669 13 O px 115 0.151793 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.145189D-01 + MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.423552 13 O px 75 -0.342090 9 O px + 115 0.313485 13 O px 79 -0.241490 9 O px + 86 -0.209528 10 O pz 90 -0.154111 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884717D-01 + MO Center= -1.8D+00, -1.6D-01, 4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435355 8 O py 71 0.287047 8 O py + 66 -0.277333 8 O px 76 -0.271135 9 O py + 51 0.253073 6 C s 85 0.202078 10 O py + 98 0.199203 11 C py 89 0.194288 10 O py + 80 -0.174893 9 O py 87 -0.173683 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847661D-01 + MO Center= -1.6D-01, 9.5D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.480760 9 O py 80 0.312666 9 O py + 67 0.236882 8 O py 42 -0.201245 5 C s + 114 0.180827 13 O s 71 0.160840 8 O py + 107 0.152305 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.730804D-01 + MO Center= 3.7D-01, -1.4D+00, -1.5D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316103 6 C pz 32 -0.286938 4 C pz + 14 -0.233311 2 C pz 54 0.228871 6 C pz + 5 0.226964 1 C pz 68 -0.219695 8 O pz + 36 -0.203888 4 C pz 18 -0.162659 2 C pz + 72 -0.160395 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603699D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293055 3 C pz 59 -0.288232 7 C pz + 113 0.245581 13 O pz 14 -0.222342 2 C pz + 27 0.212387 3 C pz 117 0.199981 13 O pz + 5 0.195275 1 C pz 63 -0.174028 7 C pz + 18 -0.169503 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.425010D-02 + MO Center= -4.0D-01, -1.0D+00, -2.2D-04, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324788 11 C pz 36 0.317927 4 C pz + 32 0.274291 4 C pz 54 0.275169 6 C pz + 68 -0.269738 8 O pz 72 -0.259086 8 O pz + 9 -0.251801 1 C pz 99 0.245395 11 C pz + 59 -0.232271 7 C pz 63 -0.231366 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.015438D-02 + MO Center= 7.7D-01, -5.8D-01, 8.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378952 2 C pz 9 0.367460 1 C pz + 27 -0.330039 3 C pz 63 -0.296363 7 C pz + 102 0.296819 12 C px 14 0.285889 2 C pz + 5 0.279080 1 C pz 59 -0.278882 7 C pz + 106 0.262056 12 C px 23 -0.247965 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.865570D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471122 12 C px 106 0.397185 12 C px + 79 -0.333821 9 O px 75 -0.329554 9 O px + 129 0.327930 19 H s 133 -0.266003 21 H s + 27 0.240947 3 C pz 63 0.239643 7 C pz + 15 0.215509 2 C s 9 -0.212708 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.915645D-02 + MO Center= -2.7D-01, -1.2D+00, -4.2D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446539 4 C pz 95 -0.433162 11 C pz + 99 -0.418184 11 C pz 54 0.328448 6 C pz + 27 -0.326067 3 C pz 18 -0.310063 2 C pz + 32 0.288006 4 C pz 72 0.269160 8 O pz + 50 0.259203 6 C pz 68 0.248105 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.930513D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323304 14 H s 87 -0.823243 10 O s + 96 0.506284 11 C s 52 0.440952 6 C px + 88 0.438195 10 O px 42 -0.376190 5 C s + 60 -0.369115 7 C s 129 0.368817 19 H s + 84 0.273285 10 O px 51 -0.271759 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470137D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965172 18 H s 123 0.822436 16 H s + 33 -0.803332 4 C s 125 0.735002 17 H s + 24 -0.664522 3 C s 42 0.561752 5 C s + 121 0.498941 15 H s 15 -0.474440 2 C s + 114 0.462461 13 O s 6 -0.438419 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.111572D-01 + MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115699 5 C s 133 -1.097075 21 H s + 131 -0.986054 20 H s 129 -0.843348 19 H s + 105 -0.635423 12 C s 114 0.455912 13 O s + 125 -0.416017 17 H s 123 -0.396762 16 H s + 119 0.362195 14 H s 127 -0.331745 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283341D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024534 17 H s 133 -0.848138 21 H s + 129 -0.717696 19 H s 45 -0.712382 5 C pz + 24 -0.707136 3 C s 114 -0.582348 13 O s + 131 0.549356 20 H s 42 0.507661 5 C s + 26 0.492794 3 C py 127 0.462256 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407705D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258322 16 H s 24 0.999363 3 C s + 121 -0.943392 15 H s 15 -0.923877 2 C s + 125 -0.836601 17 H s 33 -0.644811 4 C s + 127 0.623101 18 H s 7 -0.588494 1 C px + 6 0.576589 1 C s 129 -0.482893 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509473D-01 + MO Center= 4.5D-01, -8.3D-01, -2.0D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.729053 12 C s 131 -0.586999 20 H s + 33 0.539534 4 C s 127 -0.528212 18 H s + 54 0.515392 6 C pz 9 -0.476316 1 C pz + 44 0.460220 5 C py 121 0.441219 15 H s + 6 -0.429239 1 C s 27 0.416756 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.586724D-01 + MO Center= 6.6D-01, 1.5D+00, 1.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.319935 20 H s 133 -0.907681 21 H s + 6 -0.717434 1 C s 127 -0.683494 18 H s + 121 0.658603 15 H s 96 0.625328 11 C s + 44 -0.613888 5 C py 45 -0.611629 5 C pz + 43 0.578688 5 C px 15 -0.572313 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673871D-01 + MO Center= 1.7D+00, -5.5D-02, -4.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.418517 18 H s 123 -1.117474 16 H s + 129 1.029090 19 H s 16 0.942582 2 C px + 34 -0.927653 4 C px 33 -0.855672 4 C s + 6 0.819689 1 C s 43 0.809367 5 C px + 133 -0.710114 21 H s 125 -0.681512 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.726871D-01 + MO Center= 7.5D-01, 1.7D+00, -4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.153559 19 H s 133 -0.953796 21 H s + 43 0.898660 5 C px 123 0.889275 16 H s + 16 -0.682045 2 C px 131 -0.678194 20 H s + 127 -0.660780 18 H s 105 0.618121 12 C s + 125 0.600511 17 H s 44 0.593384 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835704D-01 + MO Center= 1.4D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.420291 15 H s 125 -1.141319 17 H s + 15 -1.059776 2 C s 105 0.991449 12 C s + 60 0.976551 7 C s 24 0.915922 3 C s + 26 -0.783910 3 C py 8 0.779886 1 C py + 7 0.692894 1 C px 35 0.675741 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145074D-01 + MO Center= -9.1D-01, -1.3D-02, -2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.980230 11 C s 6 1.213243 1 C s + 105 1.130810 12 C s 52 0.877511 6 C px + 121 -0.794654 15 H s 33 -0.775416 4 C s + 51 -0.582959 6 C s 89 0.568911 10 O py + 87 -0.537954 10 O s 60 -0.503976 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.281376D-01 + MO Center= 1.9D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.945449 12 C s 42 -1.286005 5 C s + 96 -1.051979 11 C s 44 0.991810 5 C py + 24 -0.840961 3 C s 45 -0.705187 5 C pz + 107 0.696800 12 C py 60 -0.649417 7 C s + 51 0.616154 6 C s 15 0.535750 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410797D-01 + MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.147106 7 C s 33 -1.036822 4 C s + 16 0.983828 2 C px 51 -0.984017 6 C s + 26 0.937486 3 C py 125 0.828283 17 H s + 62 -0.732667 7 C py 17 -0.679607 2 C py + 98 -0.647353 11 C py 42 -0.606934 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690887D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.559736 12 C py 42 -1.434470 5 C s + 44 1.011003 5 C py 6 0.741460 1 C s + 53 0.735878 6 C py 78 0.719079 9 O s + 8 0.679314 1 C py 24 0.653251 3 C s + 45 -0.620663 5 C pz 108 -0.604651 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807255D-01 + MO Center= 1.2D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.990371 4 C s 6 -1.484288 1 C s + 25 -1.415228 3 C px 96 1.123080 11 C s + 17 1.012075 2 C py 34 -0.981862 4 C px + 69 -0.897411 8 O s 97 -0.869739 11 C px + 51 0.785399 6 C s 7 -0.619779 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122645D-01 + MO Center= 5.2D-01, -2.5D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.241020 3 C s 108 1.560038 12 C pz + 78 -1.364310 9 O s 7 -1.210814 1 C px + 53 1.167508 6 C py 8 1.142694 1 C py + 26 0.982652 3 C py 34 0.921417 4 C px + 60 -0.870145 7 C s 35 0.796230 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.153766D-01 + MO Center= 8.1D-01, -1.2D+00, -3.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.524011 2 C s 35 -1.592456 4 C py + 24 -1.295396 3 C s 6 1.184214 1 C s + 97 -1.065202 11 C px 61 -0.981093 7 C px + 16 -0.974033 2 C px 52 -0.926584 6 C px + 7 0.913224 1 C px 51 -0.860780 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.376107D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.198438 7 C s 108 1.868230 12 C pz + 51 1.611640 6 C s 8 -1.543759 1 C py + 53 -1.493146 6 C py 78 -1.265577 9 O s + 6 -1.119906 1 C s 24 -0.974806 3 C s + 17 -0.921066 2 C py 116 0.891520 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595198D-01 + MO Center= -3.5D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.907796 6 C s 97 -2.025396 11 C px + 33 -1.673724 4 C s 52 -1.483099 6 C px + 17 -1.445176 2 C py 96 -1.415167 11 C s + 61 1.127892 7 C px 53 0.899109 6 C py + 35 -0.683049 4 C py 69 -0.626822 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945657D-01 + MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268015 1 C s 60 -2.176989 7 C s + 25 1.970640 3 C px 51 1.954581 6 C s + 98 -1.344547 11 C py 35 1.298394 4 C py + 69 -1.291954 8 O s 52 1.280062 6 C px + 61 1.178778 7 C px 15 -1.084559 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924503D-01 + MO Center= 2.8D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.449050 1 C s 53 2.339981 6 C py + 15 -2.291714 2 C s 24 -2.025612 3 C s + 33 2.010194 4 C s 8 1.760043 1 C py + 16 1.702766 2 C px 34 -1.684882 4 C px + 62 -1.673629 7 C py 26 -1.500627 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987297D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.147279 6 C py 6 1.997085 1 C s + 15 -1.832097 2 C s 8 1.677175 1 C py + 24 -1.661599 3 C s 61 1.655937 7 C px + 34 -1.631735 4 C px 33 1.552156 4 C s + 16 1.478726 2 C px 26 -1.304558 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115804D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.526570 6 C px 6 -1.323869 1 C s + 33 -1.309976 4 C s 15 1.209478 2 C s + 60 -1.195675 7 C s 7 -1.177149 1 C px + 24 1.172911 3 C s 35 -1.118812 4 C py + 62 1.089033 7 C py 61 0.908363 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 2 0 1014 1014 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.32e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02720949 y = -0.01390612 z = 0.09043170 + + moments of inertia (a.u.) + ------------------ + 2475.891768439688 89.004314303280 73.778356749823 + 89.004314303280 1587.308287744740 -40.994151024474 + 73.778356749823 -40.994151024474 3656.899899587172 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.681088 -0.309592 -0.309592 1.300272 + 1 0 1 0 0.239989 -0.538193 -0.538193 1.316374 + 1 0 0 1 -0.809657 -3.730668 -3.730668 6.651679 + + 2 2 0 0 -51.865327 -398.596508 -398.596508 745.327690 + 2 1 1 0 -6.363261 26.244468 26.244468 -58.852197 + 2 1 0 1 0.647393 21.016247 21.016247 -41.385100 + 2 0 2 0 -44.626190 -659.077988 -659.077988 1273.529785 + 2 0 1 1 -2.736876 -5.653771 -5.653771 8.570666 + 2 0 0 2 -60.448114 -83.767540 -83.767540 107.086967 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-1.3D-06 hess= 3.3D-07 energy= -648.495685 mode=accept + new step= 1.00 predicted energy= -648.495685 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32678868 -2.30808327 0.20750738 + 2 C 6.0000 1.99220933 -0.87872723 -0.37369897 + 3 C 6.0000 0.89641854 -2.97146846 0.15538966 + 4 C 6.0000 2.06179424 -2.25371162 -0.14196955 + 5 C 6.0000 0.44244289 3.47739651 -0.27645760 + 6 C 6.0000 -0.42374301 -0.92257396 -0.03379988 + 7 C 6.0000 0.76391045 -0.21797414 -0.31751874 + 8 O 8.0000 -2.79515841 -0.99738676 0.35635170 + 9 O 8.0000 0.38377238 1.84453641 1.54264869 + 10 O 8.0000 -1.89639447 0.97234201 -0.33631653 + 11 C 6.0000 -1.78768355 -0.35449097 0.02781273 + 12 C 6.0000 0.51732262 2.12336251 0.35733994 + 13 O 8.0000 0.78964513 1.15675397 -0.62699696 + 14 H 1.0000 -2.83559882 1.24505940 -0.24922463 + 15 H 1.0000 -1.24227109 -2.84163837 0.43336081 + 16 H 1.0000 2.87835200 -0.29845183 -0.60046729 + 17 H 1.0000 0.94206151 -4.03843401 0.34249186 + 18 H 1.0000 3.02060437 -2.75903982 -0.18807998 + 19 H 1.0000 -0.41474777 3.50451244 -0.95683547 + 20 H 1.0000 0.32902347 4.23873873 0.49524527 + 21 H 1.0000 1.34043697 3.67350734 -0.86969821 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.8158480307 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3002724534 1.3163740752 6.6516794081 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495684918559 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617541 -4.361645 0.392132 -0.000135 0.000050 -0.000116 + 2 C 3.764730 -1.660554 -0.706189 -0.000065 0.000040 -0.000047 + 3 C 1.693985 -5.615261 0.293644 0.000127 0.000068 0.000009 + 4 C 3.896226 -4.258897 -0.268284 -0.000029 -0.000085 0.000037 + 5 C 0.836096 6.571327 -0.522429 0.000006 0.000036 0.000131 + 6 C -0.800758 -1.743412 -0.063873 -0.000133 -0.000121 0.000022 + 7 C 1.443581 -0.411911 -0.600023 0.000112 0.000019 -0.000008 + 8 O -5.282083 -1.884788 0.673407 0.000044 0.000002 0.000026 + 9 O 0.725225 3.485668 2.915183 0.000053 0.000025 -0.000012 + 10 O -3.583666 1.837460 -0.635546 -0.000020 -0.000116 -0.000039 + 11 C -3.378232 -0.669891 0.052558 0.000010 0.000096 0.000044 + 12 C 0.977598 4.012573 0.675275 -0.000013 -0.000076 -0.000062 + 13 O 1.492213 2.185948 -1.184852 0.000002 0.000052 0.000063 + 14 H -5.358505 2.352821 -0.470966 0.000014 0.000020 0.000005 + 15 H -2.347552 -5.369918 0.818933 0.000035 -0.000001 0.000030 + 16 H 5.439297 -0.563992 -1.134719 0.000016 0.000013 0.000011 + 17 H 1.780238 -7.631534 0.647216 -0.000018 -0.000019 -0.000001 + 18 H 5.708115 -5.213829 -0.355420 0.000007 0.000005 0.000000 + 19 H -0.783760 6.622568 -1.808157 0.000014 -0.000039 -0.000058 + 20 H 0.621764 8.010055 0.935878 -0.000051 0.000014 -0.000036 + 21 H 2.533059 6.941922 -1.643491 0.000022 0.000016 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -648.49568492 -9.6D-07 0.00012 0.00003 0.00208 0.00751 2050.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39249 0.00007 + 2 Stretch 1 6 1.40970 -0.00007 + 3 Stretch 1 15 1.08342 -0.00002 + 4 Stretch 2 4 1.39611 0.00004 + 5 Stretch 2 7 1.39588 -0.00005 + 6 Stretch 2 16 1.08323 0.00002 + 7 Stretch 3 4 1.40061 -0.00005 + 8 Stretch 3 17 1.08421 0.00002 + 9 Stretch 4 18 1.08480 0.00000 + 10 Stretch 5 12 1.49690 0.00001 + 11 Stretch 5 19 1.09473 0.00002 + 12 Stretch 5 20 1.08997 -0.00001 + 13 Stretch 5 21 1.09398 0.00002 + 14 Stretch 6 7 1.40978 0.00012 + 15 Stretch 6 11 1.47880 -0.00004 + 16 Stretch 7 13 1.40937 0.00002 + 17 Stretch 8 11 1.23946 -0.00003 + 18 Stretch 9 12 1.22496 -0.00002 + 19 Stretch 10 11 1.38018 -0.00008 + 20 Stretch 10 14 0.98187 -0.00001 + 21 Stretch 12 13 1.40620 -0.00005 + 22 Bend 1 3 4 119.65048 0.00003 + 23 Bend 1 3 17 119.95679 -0.00002 + 24 Bend 1 6 7 117.88677 -0.00001 + 25 Bend 1 6 11 115.71283 0.00001 + 26 Bend 2 4 3 119.89918 0.00000 + 27 Bend 2 4 18 119.72078 -0.00000 + 28 Bend 2 7 6 120.85184 -0.00001 + 29 Bend 2 7 13 115.90125 0.00001 + 30 Bend 3 1 6 121.48221 -0.00001 + 31 Bend 3 1 15 121.02789 -0.00001 + 32 Bend 3 4 18 120.37916 0.00000 + 33 Bend 4 2 7 120.22363 -0.00000 + 34 Bend 4 2 16 121.43674 0.00000 + 35 Bend 4 3 17 120.39259 -0.00000 + 36 Bend 5 12 9 127.59971 -0.00001 + 37 Bend 5 12 13 109.57785 0.00000 + 38 Bend 6 1 15 117.48969 0.00002 + 39 Bend 6 7 13 123.16727 -0.00000 + 40 Bend 6 11 8 124.15884 -0.00002 + 41 Bend 6 11 10 115.52846 -0.00000 + 42 Bend 7 2 16 118.33962 0.00000 + 43 Bend 7 6 11 126.39828 0.00000 + 44 Bend 7 13 12 120.88042 0.00001 + 45 Bend 8 11 10 120.30154 0.00002 + 46 Bend 9 12 13 122.81888 0.00001 + 47 Bend 11 10 14 108.60003 0.00002 + 48 Bend 12 5 19 108.94884 -0.00003 + 49 Bend 12 5 20 109.71031 0.00004 + 50 Bend 12 5 21 110.52996 0.00000 + 51 Bend 19 5 20 109.95293 -0.00000 + 52 Bend 19 5 21 107.53409 -0.00001 + 53 Bend 20 5 21 110.12905 -0.00001 + 54 Torsion 1 3 4 2 0.49396 0.00000 + 55 Torsion 1 3 4 18 -179.84694 -0.00000 + 56 Torsion 1 6 7 2 0.81187 -0.00000 + 57 Torsion 1 6 7 13 177.43200 0.00000 + 58 Torsion 1 6 11 8 4.86029 0.00002 + 59 Torsion 1 6 11 10 -173.92365 0.00003 + 60 Torsion 2 4 3 17 -179.63825 -0.00000 + 61 Torsion 2 7 6 11 -178.63381 -0.00001 + 62 Torsion 2 7 13 12 -112.84782 -0.00002 + 63 Torsion 3 1 6 7 -0.68194 0.00001 + 64 Torsion 3 1 6 11 178.82285 0.00001 + 65 Torsion 3 4 2 7 -0.36355 0.00000 + 66 Torsion 3 4 2 16 179.67298 -0.00000 + 67 Torsion 4 2 7 6 -0.30286 -0.00000 + 68 Torsion 4 2 7 13 -177.15796 -0.00001 + 69 Torsion 4 3 1 6 0.03830 -0.00001 + 70 Torsion 4 3 1 15 179.86873 0.00001 + 71 Torsion 5 12 13 7 -172.88930 0.00002 + 72 Torsion 6 1 3 17 -179.83007 -0.00001 + 73 Torsion 6 7 2 16 179.66172 0.00001 + 74 Torsion 6 7 13 12 70.37764 -0.00002 + 75 Torsion 6 11 10 14 -179.38333 -0.00000 + 76 Torsion 7 2 4 18 179.97509 0.00001 + 77 Torsion 7 6 1 15 179.48186 -0.00001 + 78 Torsion 7 6 11 8 -175.68351 0.00002 + 79 Torsion 7 6 11 10 5.53256 0.00004 + 80 Torsion 7 13 12 9 7.74997 0.00001 + 81 Torsion 8 11 10 14 1.78216 0.00001 + 82 Torsion 9 12 5 19 -115.57811 -0.00002 + 83 Torsion 9 12 5 20 4.83655 -0.00002 + 84 Torsion 9 12 5 21 126.47144 -0.00000 + 85 Torsion 11 6 1 15 -1.01335 -0.00000 + 86 Torsion 11 6 7 13 -2.01368 -0.00000 + 87 Torsion 13 7 2 16 2.80663 -0.00000 + 88 Torsion 13 12 5 19 65.09996 -0.00004 + 89 Torsion 13 12 5 20 -174.48537 -0.00004 + 90 Torsion 13 12 5 21 -52.85048 -0.00002 + 91 Torsion 15 1 3 17 0.00036 0.00001 + 92 Torsion 16 2 4 18 0.01162 -0.00000 + 93 Torsion 17 3 4 18 0.02086 -0.00000 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2024.4 + Time prior to 1st pass: 2024.4 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956752566 -1.43D+03 6.22D-05 3.78D-05 2042.8 + d= 0,ls=0.0,diis 2 -648.4956858020 -1.05D-05 1.09D-05 4.94D-07 2049.3 + d= 0,ls=0.0,diis 3 -648.4956858374 -3.54D-08 5.64D-06 9.61D-07 2055.8 + + + Total DFT energy = -648.495685837408 + One electron energy = -2428.925228674757 + Coulomb energy = 1087.751805621769 + Exchange-Corr. energy = -86.121966322777 + Nuclear repulsion energy = 778.799703538358 + + Numeric. integr. density = 93.999972637409 + + Total iterative time = 31.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019870D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123346D+00 + MO Center= -1.5D+00, 4.9D-01, -3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321567 10 O s 83 0.299771 10 O s + 92 0.209991 11 C s 65 0.199530 8 O s + 114 0.195184 13 O s 69 0.183783 8 O s + 110 0.161483 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114069D+00 + MO Center= -5.6D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322859 13 O s 110 0.287198 13 O s + 74 0.214434 9 O s 78 0.208786 9 O s + 101 0.204598 12 C s 87 -0.174578 10 O s + 83 -0.161822 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040207D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353427 13 O s 74 -0.350665 9 O s + 78 -0.347011 9 O s 110 0.279999 13 O s + 104 -0.216889 12 C pz 73 0.158786 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030242D+00 + MO Center= -2.3D+00, -2.0D-01, 6.1D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377353 8 O s 65 0.351488 8 O s + 87 -0.352029 10 O s 83 -0.297182 10 O s + 94 -0.180365 11 C py 64 -0.161023 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821482D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201811 6 C s 2 0.179583 1 C s + 56 0.172742 7 C s 11 0.169333 2 C s + 20 0.166776 3 C s 29 0.167590 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920023D-01 + MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226070 4 C s 47 -0.220549 6 C s + 20 0.168255 3 C s 33 0.161135 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861978D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195258 1 C s 11 -0.191941 2 C s + 38 0.180107 5 C s 42 0.161701 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513264D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261589 5 C s 42 0.240348 5 C s + 20 -0.185235 3 C s 11 0.154954 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.838014D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207586 11 C s 29 0.192612 4 C s + 96 0.170956 11 C s 84 0.167576 10 O px + 85 -0.162712 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471657D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258363 13 O py 20 -0.174296 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.139034D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218973 7 C px 85 -0.176446 10 O py + 48 -0.175011 6 C px 11 0.152811 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914880D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192119 13 O py 85 -0.189937 10 O py + 58 -0.183415 7 C py 94 0.176351 11 C py + 48 0.151268 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319316D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195515 3 C py 94 0.193954 11 C py + 13 -0.184694 2 C py 85 -0.183665 10 O py + 124 -0.161533 17 H s 6 0.150833 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100907D-01 + MO Center= 2.8D-01, -7.7D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.209968 8 O s 30 0.195546 4 C px + 57 -0.191525 7 C px 111 -0.171509 13 O px + 4 -0.165094 1 C py 12 0.159154 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990409D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286025 12 C py 41 0.216645 5 C pz + 76 0.209578 9 O py 40 -0.199820 5 C py + 105 0.173427 12 C s 78 -0.169283 9 O s + 101 0.168834 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863649D-01 + MO Center= 4.2D-01, -2.1D-01, -5.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.202892 4 C px 51 0.163088 6 C s + 97 -0.158987 11 C px 85 -0.157147 10 O py + 126 0.156289 18 H s 102 0.154606 12 C px + 113 0.150151 13 O pz + + Vector 30 Occ=2.000000D+00 E=-4.730772D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302329 9 O s 77 0.265591 9 O pz + 113 -0.228408 13 O pz 74 0.157531 9 O s + 104 -0.151571 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709809D-01 + MO Center= -9.6D-01, -7.5D-01, 3.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.252591 8 O s 84 0.251641 10 O px + 87 0.213746 10 O s 67 -0.193618 8 O py + 66 -0.185257 8 O px 57 0.177937 7 C px + 21 0.162081 3 C px 12 -0.157174 2 C px + 3 -0.154098 1 C px 31 -0.153879 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603315D-01 + MO Center= -1.8D-01, 9.2D-01, 4.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215268 5 C px 102 0.191900 12 C px + 75 0.164841 9 O px 86 -0.159781 10 O pz + 69 0.156035 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533647D-01 + MO Center= -1.2D+00, 1.0D-01, 2.8D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272027 11 C pz 68 0.255477 8 O pz + 86 0.253000 10 O pz 90 0.161380 10 O pz + 99 0.155187 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501753D-01 + MO Center= 5.9D-01, -8.7D-01, -2.4D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229927 1 C py 12 0.227898 2 C px + 122 0.192986 16 H s 13 0.188024 2 C py + 3 0.174354 1 C px 120 -0.170247 15 H s + 49 -0.168284 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184449D-01 + MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.326874 5 C pz 130 0.255314 20 H s + 131 0.208144 20 H s 40 0.200865 5 C py + 132 -0.159911 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089087D-01 + MO Center= 4.6D-01, 4.0D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270266 9 O pz 113 0.196588 13 O pz + 104 -0.192983 12 C pz 22 0.183767 3 C py + 81 0.151356 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038659D-01 + MO Center= -1.1D+00, 4.1D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281591 8 O px 84 0.279667 10 O px + 53 -0.178777 6 C py 87 0.178678 10 O s + 85 0.176759 10 O py 97 0.175411 11 C px + 70 0.169966 8 O px 93 -0.156648 11 C px + 51 -0.154938 6 C s 88 0.151453 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933978D-01 + MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252845 13 O px 39 -0.234341 5 C px + 21 -0.218086 3 C px 30 0.202199 4 C px + 3 0.183762 1 C px 115 0.154631 13 O px + 75 0.151750 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835498D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217065 4 C py 4 0.199726 1 C py + 22 -0.195157 3 C py 13 -0.168553 2 C py + 23 0.163831 3 C pz 124 0.163574 17 H s + 14 0.160641 2 C pz 125 0.151506 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691660D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290080 9 O px 102 0.195614 12 C px + 79 0.183800 9 O px 57 -0.180847 7 C px + 30 -0.171279 4 C px 3 -0.165855 1 C px + 21 0.160511 3 C px 39 -0.152807 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638474D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272738 13 O pz 117 0.187636 13 O pz + 5 -0.185752 1 C pz 32 -0.185442 4 C pz + 112 -0.170564 13 O py 49 -0.158001 6 C py + 77 0.150969 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251153D-01 + MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417066 10 O pz 68 -0.366884 8 O pz + 90 0.327869 10 O pz 72 -0.258837 8 O pz + 111 0.206818 13 O px 115 0.151209 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144854D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424235 13 O px 75 -0.342332 9 O px + 115 0.314014 13 O px 79 -0.241703 9 O px + 86 -0.208815 10 O pz 90 -0.153535 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.884713D-01 + MO Center= -1.8D+00, -1.6D-01, 4.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.435926 8 O py 71 0.287438 8 O py + 66 -0.277589 8 O px 76 -0.270204 9 O py + 51 0.253241 6 C s 85 0.202395 10 O py + 98 0.199459 11 C py 89 0.194583 10 O py + 80 -0.174291 9 O py 87 -0.173861 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847560D-01 + MO Center= -1.6D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.481395 9 O py 80 0.313061 9 O py + 67 0.236132 8 O py 42 -0.201461 5 C s + 114 0.181214 13 O s 71 0.160322 8 O py + 107 0.152528 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731055D-01 + MO Center= 3.7D-01, -1.4D+00, -2.8D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316247 6 C pz 32 -0.287068 4 C pz + 14 -0.233441 2 C pz 54 0.229012 6 C pz + 5 0.227009 1 C pz 68 -0.219738 8 O pz + 36 -0.203968 4 C pz 18 -0.162741 2 C pz + 72 -0.160445 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.603975D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293053 3 C pz 59 -0.288268 7 C pz + 113 0.245567 13 O pz 14 -0.222338 2 C pz + 27 0.212417 3 C pz 117 0.199981 13 O pz + 5 0.195340 1 C pz 63 -0.174014 7 C pz + 18 -0.169550 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.426223D-02 + MO Center= -4.0D-01, -1.0D+00, -1.1D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.324963 11 C pz 36 0.317887 4 C pz + 32 0.274296 4 C pz 54 0.275311 6 C pz + 68 -0.269905 8 O pz 72 -0.259275 8 O pz + 9 -0.251703 1 C pz 99 0.245445 11 C pz + 59 -0.232286 7 C pz 63 -0.231365 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.015243D-02 + MO Center= 7.8D-01, -5.8D-01, 8.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378977 2 C pz 9 0.367527 1 C pz + 27 -0.330316 3 C pz 63 -0.296711 7 C pz + 102 0.296300 12 C px 14 0.285957 2 C pz + 5 0.279149 1 C pz 59 -0.279188 7 C pz + 106 0.261579 12 C px 23 -0.248183 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.893314D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471618 12 C px 106 0.397630 12 C px + 79 -0.334187 9 O px 75 -0.329886 9 O px + 129 0.328625 19 H s 133 -0.265091 21 H s + 27 0.240478 3 C pz 63 0.239200 7 C pz + 15 0.215710 2 C s 9 -0.212322 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.915163D-02 + MO Center= -2.7D-01, -1.2D+00, -5.0D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446726 4 C pz 95 -0.433462 11 C pz + 99 -0.418452 11 C pz 54 0.328365 6 C pz + 27 -0.326254 3 C pz 18 -0.310067 2 C pz + 32 0.288112 4 C pz 72 0.269332 8 O pz + 50 0.259268 6 C pz 68 0.248247 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.926846D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323198 14 H s 87 -0.823245 10 O s + 96 0.506427 11 C s 52 0.441142 6 C px + 88 0.438119 10 O px 42 -0.376686 5 C s + 60 -0.369415 7 C s 129 0.369672 19 H s + 84 0.273250 10 O px 51 -0.271760 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.469454D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965027 18 H s 123 0.822607 16 H s + 33 -0.803258 4 C s 125 0.734985 17 H s + 24 -0.664587 3 C s 42 0.561731 5 C s + 121 0.499122 15 H s 15 -0.474525 2 C s + 114 0.462478 13 O s 6 -0.438516 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.111895D-01 + MO Center= 5.7D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.115042 5 C s 133 -1.095095 21 H s + 131 -0.986831 20 H s 129 -0.843535 19 H s + 105 -0.635532 12 C s 114 0.456378 13 O s + 125 -0.416883 17 H s 123 -0.396506 16 H s + 119 0.362651 14 H s 127 -0.332249 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283468D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024823 17 H s 133 -0.850272 21 H s + 129 -0.716629 19 H s 45 -0.712259 5 C pz + 24 -0.707421 3 C s 114 -0.582105 13 O s + 131 0.547114 20 H s 42 0.509812 5 C s + 26 0.493109 3 C py 127 0.461433 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407669D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258688 16 H s 24 0.999375 3 C s + 121 -0.944280 15 H s 15 -0.924039 2 C s + 125 -0.835883 17 H s 33 -0.645759 4 C s + 127 0.623867 18 H s 7 -0.588936 1 C px + 6 0.577462 1 C s 129 -0.481354 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509456D-01 + MO Center= 4.5D-01, -8.3D-01, -2.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.728958 12 C s 131 -0.587090 20 H s + 33 0.537929 4 C s 127 -0.529476 18 H s + 54 0.515372 6 C pz 9 -0.475982 1 C pz + 44 0.460282 5 C py 121 0.438527 15 H s + 6 -0.428008 1 C s 27 0.416607 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.586408D-01 + MO Center= 6.6D-01, 1.5D+00, 9.5D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.319132 20 H s 133 -0.912699 21 H s + 6 -0.713968 1 C s 127 -0.679770 18 H s + 121 0.655804 15 H s 96 0.625411 11 C s + 44 -0.613559 5 C py 45 -0.614296 5 C pz + 43 0.579280 5 C px 15 -0.572169 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674004D-01 + MO Center= 1.7D+00, -6.7D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.421585 18 H s 123 -1.120450 16 H s + 129 1.027032 19 H s 16 0.944277 2 C px + 34 -0.929506 4 C px 33 -0.858426 4 C s + 6 0.822862 1 C s 43 0.807080 5 C px + 133 -0.706412 21 H s 125 -0.681200 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727110D-01 + MO Center= 7.4D-01, 1.7D+00, -4.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.154152 19 H s 133 -0.952581 21 H s + 43 0.900185 5 C px 123 0.885817 16 H s + 16 -0.680382 2 C px 131 -0.681078 20 H s + 127 -0.657853 18 H s 105 0.618296 12 C s + 125 0.599658 17 H s 44 0.593576 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835721D-01 + MO Center= 1.3D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.421915 15 H s 125 -1.141640 17 H s + 15 -1.059023 2 C s 105 0.990849 12 C s + 60 0.976667 7 C s 24 0.915465 3 C s + 26 -0.784234 3 C py 8 0.780280 1 C py + 7 0.693583 1 C px 35 0.675231 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145123D-01 + MO Center= -9.1D-01, -1.3D-02, -2.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.981191 11 C s 6 1.213424 1 C s + 105 1.127348 12 C s 52 0.877245 6 C px + 121 -0.793282 15 H s 33 -0.775795 4 C s + 51 -0.583783 6 C s 89 0.569689 10 O py + 87 -0.538609 10 O s 60 -0.503218 7 C s + + Vector 63 Occ=0.000000D+00 E= 2.280897D-01 + MO Center= 2.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.947524 12 C s 42 -1.286059 5 C s + 96 -1.048523 11 C s 44 0.991891 5 C py + 24 -0.841346 3 C s 45 -0.705786 5 C pz + 107 0.696381 12 C py 60 -0.650753 7 C s + 51 0.614514 6 C s 15 0.537300 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.410396D-01 + MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146741 7 C s 33 -1.036699 4 C s + 16 0.983944 2 C px 51 -0.984199 6 C s + 26 0.937164 3 C py 125 0.828481 17 H s + 62 -0.732221 7 C py 17 -0.679655 2 C py + 98 -0.647778 11 C py 42 -0.607204 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690680D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.560108 12 C py 42 -1.434940 5 C s + 44 1.011404 5 C py 6 0.740426 1 C s + 53 0.735315 6 C py 78 0.720001 9 O s + 8 0.678057 1 C py 24 0.652982 3 C s + 45 -0.620375 5 C pz 108 -0.605170 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.807171D-01 + MO Center= 1.3D-02, -1.2D+00, 4.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.991389 4 C s 6 -1.484629 1 C s + 25 -1.415516 3 C px 96 1.122954 11 C s + 17 1.012884 2 C py 34 -0.982261 4 C px + 69 -0.896988 8 O s 97 -0.869374 11 C px + 51 0.786664 6 C s 7 -0.620687 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122615D-01 + MO Center= 5.3D-01, -2.6D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.247579 3 C s 108 1.556933 12 C pz + 78 -1.361410 9 O s 7 -1.214817 1 C px + 53 1.165172 6 C py 8 1.139552 1 C py + 26 0.985654 3 C py 34 0.922995 4 C px + 60 -0.867490 7 C s 35 0.803607 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154054D-01 + MO Center= 8.1D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.521757 2 C s 35 -1.588141 4 C py + 24 -1.284222 3 C s 6 1.186043 1 C s + 97 -1.069893 11 C px 61 -0.981800 7 C px + 16 -0.976424 2 C px 52 -0.927642 6 C px + 7 0.907026 1 C px 51 -0.864146 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375876D-01 + MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.197872 7 C s 108 1.869514 12 C pz + 51 1.609191 6 C s 8 -1.542681 1 C py + 53 -1.493424 6 C py 78 -1.266521 9 O s + 6 -1.119007 1 C s 24 -0.977507 3 C s + 17 -0.920577 2 C py 116 0.891688 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594824D-01 + MO Center= -3.5D-01, -6.8D-01, -7.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.907829 6 C s 97 -2.023782 11 C px + 33 -1.674106 4 C s 52 -1.482320 6 C px + 17 -1.445546 2 C py 96 -1.414358 11 C s + 61 1.128175 7 C px 53 0.897374 6 C py + 35 -0.682732 4 C py 69 -0.625790 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945209D-01 + MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.267744 1 C s 60 -2.176702 7 C s + 25 1.971026 3 C px 51 1.955632 6 C s + 98 -1.344731 11 C py 35 1.297763 4 C py + 69 -1.291949 8 O s 52 1.279689 6 C px + 61 1.179328 7 C px 15 -1.084326 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.924011D-01 + MO Center= 2.8D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.449846 1 C s 53 2.337258 6 C py + 15 -2.291520 2 C s 24 -2.026315 3 C s + 33 2.011243 4 C s 8 1.758186 1 C py + 16 1.701624 2 C px 34 -1.684309 4 C px + 62 -1.674108 7 C py 26 -1.500926 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.987535D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.150432 6 C py 6 1.996108 1 C s + 15 -1.830238 2 C s 8 1.679625 1 C py + 24 -1.660159 3 C s 61 1.661429 7 C px + 34 -1.632534 4 C px 33 1.550097 4 C s + 16 1.479186 2 C px 26 -1.303677 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115640D-01 + MO Center= 2.4D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.520326 6 C px 6 -1.322965 1 C s + 33 -1.307787 4 C s 15 1.208136 2 C s + 60 -1.193397 7 C s 7 -1.173527 1 C px + 24 1.171302 3 C s 35 -1.114142 4 C py + 62 1.084672 7 C py 61 0.902486 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 2 0 1014 1014 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.32e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02684963 y = -0.01402845 z = 0.08974438 + + moments of inertia (a.u.) + ------------------ + 2475.676975936318 88.540350045161 72.984444822599 + 88.540350045161 1587.581699442268 -41.083359151468 + 72.984444822599 -41.083359151468 3657.142150406478 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.679534 -0.325462 -0.325462 1.330457 + 1 0 1 0 0.239318 -0.533428 -0.533428 1.306175 + 1 0 0 1 -0.807861 -3.701224 -3.701224 6.594588 + + 2 2 0 0 -51.864616 -398.687890 -398.687890 745.511165 + 2 1 1 0 -6.371709 26.129489 26.129489 -58.630687 + 2 1 0 1 0.637894 20.800981 20.800981 -40.964069 + 2 0 2 0 -44.629956 -659.043219 -659.043219 1273.456482 + 2 0 1 1 -2.742543 -5.674393 -5.674393 8.606243 + 2 0 0 2 -60.444580 -83.735363 -83.735363 107.026147 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-06 hess= 3.1D-07 energy= -648.495686 mode=accept + new step= 1.00 predicted energy= -648.495686 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32695915 -2.30820053 0.20623444 + 2 C 6.0000 1.99218208 -0.87864349 -0.37354210 + 3 C 6.0000 0.89644503 -2.97133242 0.15591791 + 4 C 6.0000 2.06186031 -2.25344770 -0.14074568 + 5 C 6.0000 0.44231248 3.47732478 -0.27624622 + 6 C 6.0000 -0.42398658 -0.92276978 -0.03518479 + 7 C 6.0000 0.76372191 -0.21803640 -0.31844587 + 8 O 8.0000 -2.79562254 -0.99792287 0.35384636 + 9 O 8.0000 0.38657093 1.84404702 1.54261821 + 10 O 8.0000 -1.89641969 0.97284523 -0.33528877 + 11 C 6.0000 -1.78795285 -0.35463920 0.02664830 + 12 C 6.0000 0.51856444 2.12313021 0.35718123 + 13 O 8.0000 0.78940005 1.15675085 -0.62781360 + 14 H 1.0000 -2.83578425 1.24519043 -0.24869930 + 15 H 1.0000 -1.24240901 -2.84174236 0.43237736 + 16 H 1.0000 2.87839254 -0.29846243 -0.60019306 + 17 H 1.0000 0.94200003 -4.03815014 0.34364318 + 18 H 1.0000 3.02095641 -2.75832802 -0.18521051 + 19 H 1.0000 -0.41839875 3.50547855 -0.95217491 + 20 H 1.0000 0.33331052 4.23858508 0.49619628 + 21 H 1.0000 1.33742418 3.67255206 -0.87403422 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7997035384 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3304571885 1.3061745772 6.5945875832 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495685837408 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617863 -4.361867 0.389727 -0.000101 0.000078 -0.000258 + 2 C 3.764678 -1.660395 -0.705892 -0.000021 0.000039 -0.000045 + 3 C 1.694035 -5.615004 0.294642 0.000162 0.000049 0.000073 + 4 C 3.896351 -4.258399 -0.265971 -0.000068 -0.000102 0.000043 + 5 C 0.835849 6.571191 -0.522030 0.000033 0.000047 0.000082 + 6 C -0.801218 -1.743782 -0.066490 -0.000130 -0.000190 0.000024 + 7 C 1.443225 -0.412029 -0.601775 0.000075 0.000036 -0.000037 + 8 O -5.282961 -1.885801 0.668673 0.000022 -0.000009 0.000036 + 9 O 0.730513 3.484744 2.915126 0.000039 0.000029 0.000029 + 10 O -3.583714 1.838411 -0.633604 -0.000020 -0.000102 -0.000017 + 11 C -3.378741 -0.670171 0.050358 0.000020 0.000132 0.000054 + 12 C 0.979945 4.012134 0.674975 0.000018 -0.000110 -0.000066 + 13 O 1.491750 2.185942 -1.186396 0.000013 0.000078 0.000081 + 14 H -5.358855 2.353069 -0.469974 0.000009 0.000008 -0.000009 + 15 H -2.347813 -5.370114 0.817075 0.000029 -0.000006 0.000081 + 16 H 5.439373 -0.564012 -1.134200 0.000006 -0.000006 -0.000004 + 17 H 1.780122 -7.630997 0.649391 -0.000036 0.000003 -0.000014 + 18 H 5.708780 -5.212484 -0.349997 0.000000 0.000031 0.000021 + 19 H -0.790659 6.624394 -1.799350 0.000006 -0.000025 -0.000052 + 20 H 0.629866 8.009764 0.937675 -0.000065 0.000002 -0.000018 + 21 H 2.527365 6.940117 -1.651685 0.000009 0.000019 -0.000003 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -648.49568584 -9.2D-07 0.00012 0.00003 0.00263 0.00882 2114.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39248 0.00006 + 2 Stretch 1 6 1.40965 -0.00010 + 3 Stretch 1 15 1.08345 -0.00000 + 4 Stretch 2 4 1.39611 0.00003 + 5 Stretch 2 7 1.39591 -0.00003 + 6 Stretch 2 16 1.08321 0.00000 + 7 Stretch 3 4 1.40056 -0.00007 + 8 Stretch 3 17 1.08417 -0.00001 + 9 Stretch 4 18 1.08478 -0.00002 + 10 Stretch 5 12 1.49696 0.00003 + 11 Stretch 5 19 1.09476 0.00003 + 12 Stretch 5 20 1.08998 -0.00001 + 13 Stretch 5 21 1.09393 0.00001 + 14 Stretch 6 7 1.40980 0.00012 + 15 Stretch 6 11 1.47885 -0.00001 + 16 Stretch 7 13 1.40940 0.00003 + 17 Stretch 8 11 1.23946 -0.00000 + 18 Stretch 9 12 1.22498 0.00002 + 19 Stretch 10 11 1.38021 -0.00008 + 20 Stretch 10 14 0.98187 -0.00001 + 21 Stretch 12 13 1.40622 -0.00006 + 22 Bend 1 3 4 119.64533 0.00003 + 23 Bend 1 3 17 119.95132 -0.00003 + 24 Bend 1 6 7 117.88611 -0.00001 + 25 Bend 1 6 11 115.71485 0.00001 + 26 Bend 2 4 3 119.90328 0.00001 + 27 Bend 2 4 18 119.70993 -0.00002 + 28 Bend 2 7 6 120.84860 -0.00002 + 29 Bend 2 7 13 115.90796 0.00001 + 30 Bend 3 1 6 121.48848 0.00001 + 31 Bend 3 1 15 121.02262 -0.00002 + 32 Bend 3 4 18 120.38581 0.00001 + 33 Bend 4 2 7 120.22275 -0.00001 + 34 Bend 4 2 16 121.43251 -0.00000 + 35 Bend 4 3 17 120.40318 0.00001 + 36 Bend 5 12 9 127.59636 -0.00002 + 37 Bend 5 12 13 109.57835 -0.00000 + 38 Bend 6 1 15 117.48887 0.00001 + 39 Bend 6 7 13 123.16539 0.00001 + 40 Bend 6 11 8 124.15848 -0.00002 + 41 Bend 6 11 10 115.53183 0.00001 + 42 Bend 7 2 16 118.34473 0.00001 + 43 Bend 7 6 11 126.39723 0.00000 + 44 Bend 7 13 12 120.86917 0.00000 + 45 Bend 8 11 10 120.29884 0.00001 + 46 Bend 9 12 13 122.82205 0.00002 + 47 Bend 11 10 14 108.59256 0.00001 + 48 Bend 12 5 19 108.93953 -0.00002 + 49 Bend 12 5 20 109.69605 0.00002 + 50 Bend 12 5 21 110.54808 0.00001 + 51 Bend 19 5 20 109.93574 -0.00000 + 52 Bend 19 5 21 107.53769 -0.00001 + 53 Bend 20 5 21 110.14798 0.00000 + 54 Torsion 1 3 4 2 0.49609 0.00000 + 55 Torsion 1 3 4 18 -179.86540 -0.00000 + 56 Torsion 1 6 7 2 0.78699 -0.00001 + 57 Torsion 1 6 7 13 177.44119 0.00001 + 58 Torsion 1 6 11 8 4.76574 0.00001 + 59 Torsion 1 6 11 10 -174.03535 0.00002 + 60 Torsion 2 4 3 17 -179.65120 -0.00000 + 61 Torsion 2 7 6 11 -178.70000 -0.00002 + 62 Torsion 2 7 13 12 -112.71920 -0.00001 + 63 Torsion 3 1 6 7 -0.62190 0.00002 + 64 Torsion 3 1 6 11 178.91977 0.00003 + 65 Torsion 3 4 2 7 -0.33120 0.00001 + 66 Torsion 3 4 2 16 179.69800 -0.00000 + 67 Torsion 4 2 7 6 -0.32345 -0.00001 + 68 Torsion 4 2 7 13 -177.21000 -0.00003 + 69 Torsion 4 3 1 6 -0.01095 -0.00002 + 70 Torsion 4 3 1 15 179.92223 0.00002 + 71 Torsion 5 12 13 7 -172.85555 0.00003 + 72 Torsion 6 1 3 17 -179.86434 -0.00002 + 73 Torsion 6 7 2 16 179.64824 0.00001 + 74 Torsion 6 7 13 12 70.47403 -0.00002 + 75 Torsion 6 11 10 14 -179.41643 -0.00001 + 76 Torsion 7 2 4 18 -179.97217 0.00002 + 77 Torsion 7 6 1 15 179.44265 -0.00002 + 78 Torsion 7 6 11 8 -175.73754 0.00003 + 79 Torsion 7 6 11 10 5.46136 0.00004 + 80 Torsion 7 13 12 9 7.75408 0.00001 + 81 Torsion 8 11 10 14 1.73259 0.00000 + 82 Torsion 9 12 5 19 -115.32890 -0.00001 + 83 Torsion 9 12 5 20 5.05032 -0.00002 + 84 Torsion 9 12 5 21 126.71127 0.00000 + 85 Torsion 11 6 1 15 -1.01568 -0.00001 + 86 Torsion 11 6 7 13 -2.04579 -0.00000 + 87 Torsion 13 7 2 16 2.76169 -0.00001 + 88 Torsion 13 12 5 19 65.31768 -0.00004 + 89 Torsion 13 12 5 20 -174.30309 -0.00004 + 90 Torsion 13 12 5 21 -52.64214 -0.00002 + 91 Torsion 15 1 3 17 0.06884 0.00003 + 92 Torsion 16 2 4 18 0.05703 0.00000 + 93 Torsion 17 3 4 18 -0.01268 -0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2087.8 + Time prior to 1st pass: 2087.8 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956681180 -1.43D+03 8.07D-05 6.89D-05 2106.4 + d= 0,ls=0.0,diis 2 -648.4956870786 -1.90D-05 2.23D-05 1.75D-06 2112.8 + d= 0,ls=0.0,diis 3 -648.4956864763 6.02D-07 1.55D-05 9.05D-06 2119.3 + d= 0,ls=0.0,diis 4 -648.4956873935 -9.17D-07 1.14D-06 1.17D-08 2126.1 + + + Total DFT energy = -648.495687393516 + One electron energy = -2428.920968841479 + Coulomb energy = 1087.750274070210 + Exchange-Corr. energy = -86.121788083576 + Nuclear repulsion energy = 778.796795461329 + + Numeric. integr. density = 93.999972654211 + + Total iterative time = 38.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019867D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123313D+00 + MO Center= -1.5D+00, 4.8D-01, -3.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321458 10 O s 83 0.299673 10 O s + 92 0.210082 11 C s 65 0.199814 8 O s + 114 0.194962 13 O s 69 0.184065 8 O s + 110 0.161278 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114039D+00 + MO Center= -5.5D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.322756 13 O s 110 0.287115 13 O s + 74 0.214670 9 O s 78 0.209025 9 O s + 101 0.204684 12 C s 87 -0.174290 10 O s + 83 -0.161563 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040208D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353607 13 O s 74 -0.350524 9 O s + 78 -0.346855 9 O s 110 0.280174 13 O s + 104 -0.216859 12 C pz 73 0.158719 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030264D+00 + MO Center= -2.3D+00, -2.0D-01, 5.9D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377193 8 O s 65 0.351313 8 O s + 87 -0.352295 10 O s 83 -0.297424 10 O s + 94 -0.180429 11 C py 64 -0.160942 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821415D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201839 6 C s 2 0.179630 1 C s + 56 0.172678 7 C s 11 0.169286 2 C s + 20 0.166813 3 C s 29 0.167589 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919904D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226194 4 C s 47 -0.220849 6 C s + 20 0.168118 3 C s 33 0.161217 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861685D-01 + MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195206 1 C s 11 -0.191805 2 C s + 38 0.180356 5 C s 42 0.161938 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513133D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261600 5 C s 42 0.240360 5 C s + 20 -0.185215 3 C s 11 0.154964 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837661D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207602 11 C s 29 0.192630 4 C s + 96 0.170991 11 C s 84 0.167500 10 O px + 85 -0.162619 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471330D-01 + MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258220 13 O py 20 -0.174294 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138828D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218961 7 C px 85 -0.176316 10 O py + 48 -0.175149 6 C px 11 0.152757 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914616D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192140 13 O py 85 -0.190028 10 O py + 58 -0.183357 7 C py 94 0.176404 11 C py + 48 0.151090 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319146D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195562 3 C py 94 0.194079 11 C py + 13 -0.184624 2 C py 85 -0.183711 10 O py + 124 -0.161566 17 H s 6 0.150840 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100958D-01 + MO Center= 2.8D-01, -7.7D-01, -1.9D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210079 8 O s 30 0.195588 4 C px + 57 -0.191507 7 C px 111 -0.171403 13 O px + 4 -0.164994 1 C py 12 0.159139 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.990220D-01 + MO Center= 4.8D-01, 2.1D+00, 1.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285882 12 C py 41 0.216730 5 C pz + 76 0.209685 9 O py 40 -0.199702 5 C py + 105 0.173428 12 C s 78 -0.169496 9 O s + 101 0.168878 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863439D-01 + MO Center= 4.2D-01, -2.1D-01, -5.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203076 4 C px 51 0.163333 6 C s + 97 -0.159140 11 C px 85 -0.157314 10 O py + 126 0.156325 18 H s 102 0.154570 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.730880D-01 + MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.302303 9 O s 77 0.265608 9 O pz + 113 -0.229093 13 O pz 74 0.157429 9 O s + 104 -0.151253 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.709939D-01 + MO Center= -9.6D-01, -7.5D-01, 3.4D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.253094 8 O s 84 0.251464 10 O px + 87 0.213535 10 O s 67 -0.193631 8 O py + 66 -0.186455 8 O px 57 0.177173 7 C px + 21 0.162189 3 C px 12 -0.156388 2 C px + 3 -0.154218 1 C px 31 -0.154892 4 C py + + Vector 32 Occ=2.000000D+00 E=-4.603102D-01 + MO Center= -1.8D-01, 9.3D-01, 4.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215092 5 C px 102 0.191942 12 C px + 75 0.164982 9 O px 86 -0.159557 10 O pz + 69 0.156312 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533597D-01 + MO Center= -1.2D+00, 1.0D-01, 2.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.272572 11 C pz 68 0.255487 8 O pz + 86 0.253239 10 O pz 90 0.161526 10 O pz + 99 0.155348 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501652D-01 + MO Center= 5.9D-01, -8.7D-01, -2.5D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.229917 1 C py 12 0.228017 2 C px + 122 0.193066 16 H s 13 0.188066 2 C py + 3 0.174457 1 C px 120 -0.170276 15 H s + 49 -0.168266 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.184161D-01 + MO Center= 4.9D-01, 2.7D+00, 2.1D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327092 5 C pz 130 0.254789 20 H s + 131 0.207730 20 H s 40 0.200406 5 C py + 132 -0.161508 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089245D-01 + MO Center= 4.6D-01, 3.6D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270096 9 O pz 113 0.196393 13 O pz + 104 -0.192904 12 C pz 22 0.183997 3 C py + 81 0.151264 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.038849D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281603 8 O px 84 0.279828 10 O px + 53 -0.178761 6 C py 87 0.178927 10 O s + 85 0.176854 10 O py 97 0.175375 11 C px + 70 0.169970 8 O px 93 -0.156839 11 C px + 51 -0.154813 6 C s 88 0.151551 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933844D-01 + MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252864 13 O px 39 -0.234455 5 C px + 21 -0.218072 3 C px 30 0.202307 4 C px + 3 0.183723 1 C px 115 0.154655 13 O px + 75 0.151769 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.835278D-01 + MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217094 4 C py 4 0.199865 1 C py + 22 -0.194808 3 C py 13 -0.168252 2 C py + 23 0.164055 3 C pz 124 0.163458 17 H s + 14 0.160906 2 C pz 125 0.151407 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691832D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290229 9 O px 102 0.195797 12 C px + 79 0.183878 9 O px 57 -0.180720 7 C px + 30 -0.171204 4 C px 3 -0.165788 1 C px + 21 0.160435 3 C px 39 -0.152818 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638488D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272526 13 O pz 117 0.187507 13 O pz + 5 -0.185836 1 C pz 32 -0.185414 4 C pz + 112 -0.170680 13 O py 49 -0.157980 6 C py + 77 0.150654 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251412D-01 + MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.417546 10 O pz 68 -0.366959 8 O pz + 90 0.328223 10 O pz 72 -0.258894 8 O pz + 111 0.206733 13 O px 115 0.151164 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.144538D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.424414 13 O px 75 -0.342249 9 O px + 115 0.314137 13 O px 79 -0.241648 9 O px + 86 -0.208890 10 O pz 90 -0.153569 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885092D-01 + MO Center= -1.8D+00, -1.7D-01, 3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.436727 8 O py 71 0.287980 8 O py + 66 -0.277909 8 O px 76 -0.268742 9 O py + 51 0.253478 6 C s 85 0.202924 10 O py + 98 0.199713 11 C py 89 0.195058 10 O py + 80 -0.173345 9 O py 87 -0.174020 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.847673D-01 + MO Center= -1.5D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.482262 9 O py 80 0.313610 9 O py + 67 0.234946 8 O py 42 -0.201693 5 C s + 114 0.181559 13 O s 71 0.159522 8 O py + 107 0.152758 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731226D-01 + MO Center= 3.7D-01, -1.4D+00, -4.2D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316413 6 C pz 32 -0.287245 4 C pz + 14 -0.233555 2 C pz 54 0.229140 6 C pz + 5 0.226973 1 C pz 68 -0.219633 8 O pz + 36 -0.204077 4 C pz 18 -0.162799 2 C pz + 72 -0.160389 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604028D-01 + MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293070 3 C pz 59 -0.288296 7 C pz + 113 0.245558 13 O pz 14 -0.222405 2 C pz + 27 0.212471 3 C pz 117 0.199962 13 O pz + 5 0.195503 1 C pz 63 -0.173973 7 C pz + 18 -0.169662 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.427265D-02 + MO Center= -4.0D-01, -1.0D+00, -2.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325179 11 C pz 36 0.317789 4 C pz + 32 0.274264 4 C pz 54 0.275386 6 C pz + 68 -0.270082 8 O pz 72 -0.259472 8 O pz + 9 -0.251507 1 C pz 99 0.245544 11 C pz + 59 -0.232344 7 C pz 63 -0.231420 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.015624D-02 + MO Center= 7.8D-01, -5.8D-01, 8.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378862 2 C pz 9 0.367497 1 C pz + 27 -0.330367 3 C pz 63 -0.296758 7 C pz + 102 0.296164 12 C px 14 0.285917 2 C pz + 5 0.279138 1 C pz 59 -0.279203 7 C pz + 106 0.261410 12 C px 23 -0.248235 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.891014D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.471734 12 C px 106 0.397833 12 C px + 79 -0.334299 9 O px 75 -0.329930 9 O px + 129 0.329893 19 H s 133 -0.262890 21 H s + 27 0.240342 3 C pz 63 0.239018 7 C pz + 15 0.215816 2 C s 9 -0.212288 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.914244D-02 + MO Center= -2.7D-01, -1.2D+00, -5.9D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.446897 4 C pz 95 -0.433746 11 C pz + 99 -0.418713 11 C pz 54 0.328309 6 C pz + 27 -0.326425 3 C pz 18 -0.310027 2 C pz + 32 0.288221 4 C pz 72 0.269497 8 O pz + 50 0.259366 6 C pz 68 0.248380 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.923317D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322934 14 H s 87 -0.823209 10 O s + 96 0.506684 11 C s 52 0.441546 6 C px + 88 0.438030 10 O px 42 -0.377993 5 C s + 60 -0.369694 7 C s 129 0.371360 19 H s + 84 0.273216 10 O px 51 -0.271444 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470430D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965072 18 H s 123 0.822735 16 H s + 33 -0.803367 4 C s 125 0.735262 17 H s + 24 -0.664853 3 C s 42 0.561771 5 C s + 121 0.499441 15 H s 15 -0.474483 2 C s + 114 0.462311 13 O s 6 -0.438624 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.112482D-01 + MO Center= 5.7D-01, 2.7D+00, -3.6D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114418 5 C s 133 -1.090656 21 H s + 131 -0.988599 20 H s 129 -0.845377 19 H s + 105 -0.635162 12 C s 114 0.456797 13 O s + 125 -0.418086 17 H s 123 -0.395709 16 H s + 119 0.363702 14 H s 127 -0.332962 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283761D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024907 17 H s 133 -0.855302 21 H s + 45 -0.712196 5 C pz 129 -0.713002 19 H s + 24 -0.707829 3 C s 114 -0.581603 13 O s + 131 0.544203 20 H s 42 0.512516 5 C s + 26 0.493302 3 C py 127 0.459930 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.407907D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259086 16 H s 24 0.999285 3 C s + 121 -0.945472 15 H s 15 -0.924552 2 C s + 125 -0.834816 17 H s 33 -0.647238 4 C s + 127 0.625657 18 H s 7 -0.589628 1 C px + 6 0.578478 1 C s 129 -0.477565 19 H s + + Vector 57 Occ=0.000000D+00 E= 1.509586D-01 + MO Center= 4.5D-01, -8.3D-01, -2.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.728588 12 C s 131 -0.586290 20 H s + 33 0.536120 4 C s 127 -0.530472 18 H s + 54 0.515313 6 C pz 9 -0.475601 1 C pz + 44 0.460266 5 C py 121 0.436122 15 H s + 6 -0.427336 1 C s 27 0.416603 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.585599D-01 + MO Center= 6.6D-01, 1.5D+00, 3.8D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.315644 20 H s 133 -0.923558 21 H s + 6 -0.707656 1 C s 127 -0.672263 18 H s + 121 0.651159 15 H s 96 0.625959 11 C s + 45 -0.617905 5 C pz 44 -0.612254 5 C py + 43 0.581830 5 C px 15 -0.572448 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674285D-01 + MO Center= 1.7D+00, -8.9D-02, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.427495 18 H s 123 -1.126644 16 H s + 129 1.023548 19 H s 16 0.947322 2 C px + 34 -0.932941 4 C px 33 -0.862749 4 C s + 6 0.828696 1 C s 43 0.802671 5 C px + 133 -0.699288 21 H s 125 -0.681696 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727453D-01 + MO Center= 7.3D-01, 1.7D+00, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.154593 19 H s 133 -0.948587 21 H s + 43 0.902097 5 C px 123 0.878801 16 H s + 131 -0.689144 20 H s 16 -0.676906 2 C px + 127 -0.651828 18 H s 105 0.620539 12 C s + 125 0.598161 17 H s 44 0.594920 5 C py + + Vector 61 Occ=0.000000D+00 E= 1.835768D-01 + MO Center= 1.2D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.423199 15 H s 125 -1.141182 17 H s + 15 -1.057766 2 C s 105 0.990364 12 C s + 60 0.976907 7 C s 24 0.914740 3 C s + 8 0.780363 1 C py 26 -0.783997 3 C py + 7 0.694288 1 C px 35 0.674614 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.144914D-01 + MO Center= -9.2D-01, -1.4D-02, -2.4D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.982704 11 C s 6 1.214052 1 C s + 105 1.120583 12 C s 52 0.877323 6 C px + 121 -0.792167 15 H s 33 -0.776547 4 C s + 51 -0.584882 6 C s 89 0.570793 10 O py + 87 -0.539482 10 O s 25 0.500269 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.280133D-01 + MO Center= 2.9D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.951029 12 C s 42 -1.286095 5 C s + 96 -1.041201 11 C s 44 0.991949 5 C py + 24 -0.842347 3 C s 45 -0.706697 5 C pz + 107 0.695621 12 C py 60 -0.651513 7 C s + 51 0.611483 6 C s 15 0.539558 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.409878D-01 + MO Center= 1.4D-01, -6.9D-01, -7.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146016 7 C s 33 -1.037015 4 C s + 16 0.984132 2 C px 51 -0.984901 6 C s + 26 0.937147 3 C py 125 0.828960 17 H s + 62 -0.731689 7 C py 17 -0.679484 2 C py + 98 -0.648492 11 C py 42 -0.605375 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.690386D-01 + MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.561182 12 C py 42 -1.436225 5 C s + 44 1.012517 5 C py 6 0.738359 1 C s + 53 0.734514 6 C py 78 0.720071 9 O s + 8 0.676923 1 C py 24 0.653248 3 C s + 45 -0.621198 5 C pz 108 -0.604977 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806978D-01 + MO Center= 1.4D-02, -1.2D+00, 4.9D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.991541 4 C s 6 -1.485236 1 C s + 25 -1.415810 3 C px 96 1.122010 11 C s + 17 1.012735 2 C py 34 -0.982765 4 C px + 69 -0.896725 8 O s 97 -0.869391 11 C px + 51 0.787601 6 C s 7 -0.621076 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122568D-01 + MO Center= 5.3D-01, -2.6D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.248969 3 C s 108 1.557503 12 C pz + 78 -1.361727 9 O s 7 -1.215866 1 C px + 53 1.164084 6 C py 8 1.137338 1 C py + 26 0.986599 3 C py 34 0.923320 4 C px + 60 -0.864726 7 C s 35 0.805872 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.154450D-01 + MO Center= 8.1D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.520899 2 C s 35 -1.586029 4 C py + 24 -1.279857 3 C s 6 1.189593 1 C s + 97 -1.073315 11 C px 16 -0.978083 2 C px + 61 -0.981959 7 C px 52 -0.928008 6 C px + 7 0.904700 1 C px 51 -0.866212 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.375418D-01 + MO Center= 3.8D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.199341 7 C s 108 1.868821 12 C pz + 51 1.610312 6 C s 8 -1.541860 1 C py + 53 -1.492220 6 C py 78 -1.266397 9 O s + 6 -1.116975 1 C s 24 -0.982027 3 C s + 17 -0.923807 2 C py 116 0.891377 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594462D-01 + MO Center= -3.5D-01, -6.8D-01, -7.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.905258 6 C s 97 -2.023160 11 C px + 33 -1.673719 4 C s 52 -1.481499 6 C px + 17 -1.444840 2 C py 96 -1.412939 11 C s + 61 1.127449 7 C px 53 0.897249 6 C py + 35 -0.682650 4 C py 69 -0.626097 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.945230D-01 + MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.266782 1 C s 60 -2.176263 7 C s + 25 1.972239 3 C px 51 1.958695 6 C s + 98 -1.343380 11 C py 35 1.298221 4 C py + 69 -1.291269 8 O s 52 1.279345 6 C px + 61 1.179799 7 C px 15 -1.085389 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.923524D-01 + MO Center= 2.7D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.452014 1 C s 53 2.335268 6 C py + 15 -2.292706 2 C s 24 -2.028120 3 C s + 33 2.013238 4 C s 8 1.756607 1 C py + 16 1.701405 2 C px 34 -1.684483 4 C px + 62 -1.675557 7 C py 26 -1.502167 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988003D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.152788 6 C py 6 1.996892 1 C s + 15 -1.830083 2 C s 8 1.681302 1 C py + 24 -1.659986 3 C s 61 1.664749 7 C px + 34 -1.633593 4 C px 33 1.549641 4 C s + 16 1.479976 2 C px 26 -1.304014 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.115934D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.512093 6 C px 6 -1.316597 1 C s + 33 -1.300987 4 C s 15 1.201493 2 C s + 60 -1.189357 7 C s 7 -1.168229 1 C px + 24 1.165055 3 C s 35 -1.109058 4 C py + 62 1.076953 7 C py 61 0.898690 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 3 0 1521 1521 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.97e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02663749 y = -0.01417081 z = 0.08896053 + + moments of inertia (a.u.) + ------------------ + 2475.278106467799 88.423330149359 72.202559224460 + 88.423330149359 1587.762311616456 -41.110500287516 + 72.202559224460 -41.110500287516 3657.181022646470 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.678921 -0.334581 -0.334581 1.348083 + 1 0 1 0 0.239442 -0.527414 -0.527414 1.294271 + 1 0 0 1 -0.806491 -3.667867 -3.667867 6.529242 + + 2 2 0 0 -51.866546 -398.768915 -398.768915 745.671285 + 2 1 1 0 -6.379421 26.103173 26.103173 -58.585768 + 2 1 0 1 0.635809 20.589520 20.589520 -40.543231 + 2 0 2 0 -44.635039 -658.970203 -658.970203 1273.305368 + 2 0 1 1 -2.748596 -5.680005 -5.680005 8.611414 + 2 0 0 2 -60.439396 -83.692872 -83.692872 106.946347 + + + Parallel integral file used 508 records with 0 large values + + Line search: + step= 1.00 grad=-2.0D-06 hess= 4.4D-07 energy= -648.495687 mode=accept + new step= 1.00 predicted energy= -648.495687 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32693949 -2.30825837 0.20510097 + 2 C 6.0000 1.99238301 -0.87859311 -0.37333135 + 3 C 6.0000 0.89657176 -2.97117477 0.15669296 + 4 C 6.0000 2.06209804 -2.25316450 -0.13940664 + 5 C 6.0000 0.44222279 3.47723280 -0.27583519 + 6 C 6.0000 -0.42401150 -0.92284541 -0.03658468 + 7 C 6.0000 0.76370922 -0.21808209 -0.31934399 + 8 O 8.0000 -2.79606727 -0.99834304 0.35086833 + 9 O 8.0000 0.38738336 1.84313334 1.54240222 + 10 O 8.0000 -1.89625860 0.97346465 -0.33473280 + 11 C 6.0000 -1.78812110 -0.35480420 0.02515968 + 12 C 6.0000 0.51911495 2.12280672 0.35711602 + 13 O 8.0000 0.78960371 1.15675710 -0.62850872 + 14 H 1.0000 -2.83592307 1.24522179 -0.24924457 + 15 H 1.0000 -1.24246574 -2.84158593 0.43154742 + 16 H 1.0000 2.87862166 -0.29853557 -0.60012789 + 17 H 1.0000 0.94214041 -4.03781550 0.34511350 + 18 H 1.0000 3.02146709 -2.75765355 -0.18212451 + 19 H 1.0000 -0.42430253 3.50820003 -0.94424582 + 20 H 1.0000 0.34164341 4.23854777 0.49773699 + 21 H 1.0000 1.33273799 3.66972072 -0.88116768 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7967954613 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3480830497 1.2942707272 6.5292418826 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495687393516 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.617826 -4.361976 0.387585 -0.000025 0.000050 -0.000395 + 2 C 3.765058 -1.660300 -0.705494 0.000074 0.000024 -0.000028 + 3 C 1.694275 -5.614706 0.296107 0.000120 0.000007 0.000155 + 4 C 3.896800 -4.257864 -0.263440 -0.000090 -0.000091 0.000028 + 5 C 0.835680 6.571017 -0.521253 0.000058 0.000053 -0.000025 + 6 C -0.801266 -1.743925 -0.069135 -0.000048 -0.000174 0.000005 + 7 C 1.443201 -0.412115 -0.603473 -0.000050 0.000020 -0.000044 + 8 O -5.283801 -1.886595 0.663045 0.000036 0.000028 0.000042 + 9 O 0.732048 3.483017 2.914718 0.000033 0.000020 -0.000005 + 10 O -3.583409 1.839581 -0.632553 0.000010 0.000035 -0.000007 + 11 C -3.379059 -0.670483 0.047545 -0.000073 -0.000014 0.000103 + 12 C 0.980985 4.011523 0.674851 -0.000010 -0.000090 0.000082 + 13 O 1.492135 2.185954 -1.187709 0.000063 0.000070 0.000045 + 14 H -5.359118 2.353128 -0.471004 -0.000013 -0.000007 -0.000031 + 15 H -2.347920 -5.369819 0.815506 0.000023 0.000009 0.000131 + 16 H 5.439806 -0.564150 -1.134077 0.000004 -0.000018 -0.000036 + 17 H 1.780387 -7.630365 0.652170 -0.000043 0.000034 -0.000032 + 18 H 5.709745 -5.211210 -0.344165 0.000003 0.000054 0.000046 + 19 H -0.801816 6.629537 -1.784366 -0.000005 -0.000004 -0.000041 + 20 H 0.645612 8.009694 0.940587 -0.000071 -0.000028 0.000015 + 21 H 2.518510 6.934767 -1.665165 0.000003 0.000020 -0.000007 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -648.49568739 -1.6D-06 0.00009 0.00003 0.00408 0.01575 2185.7 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39240 0.00002 + 2 Stretch 1 6 1.40968 -0.00009 + 3 Stretch 1 15 1.08347 0.00000 + 4 Stretch 2 4 1.39608 0.00001 + 5 Stretch 2 7 1.39600 0.00003 + 6 Stretch 2 16 1.08320 0.00000 + 7 Stretch 3 4 1.40059 -0.00006 + 8 Stretch 3 17 1.08411 -0.00004 + 9 Stretch 4 18 1.08477 -0.00002 + 10 Stretch 5 12 1.49700 0.00006 + 11 Stretch 5 19 1.09480 0.00003 + 12 Stretch 5 20 1.09001 -0.00000 + 13 Stretch 5 21 1.09384 0.00001 + 14 Stretch 6 7 1.40972 0.00008 + 15 Stretch 6 11 1.47894 0.00006 + 16 Stretch 7 13 1.40941 0.00003 + 17 Stretch 8 11 1.23943 -0.00003 + 18 Stretch 9 12 1.22494 -0.00001 + 19 Stretch 10 11 1.38040 0.00004 + 20 Stretch 10 14 0.98190 0.00001 + 21 Stretch 12 13 1.40637 -0.00001 + 22 Bend 1 3 4 119.63741 0.00002 + 23 Bend 1 3 17 119.95470 -0.00003 + 24 Bend 1 6 7 117.88475 -0.00001 + 25 Bend 1 6 11 115.71083 0.00001 + 26 Bend 2 4 3 119.90864 0.00001 + 27 Bend 2 4 18 119.70060 -0.00003 + 28 Bend 2 7 6 120.84717 -0.00002 + 29 Bend 2 7 13 115.90529 0.00001 + 30 Bend 3 1 6 121.49655 0.00004 + 31 Bend 3 1 15 121.02519 -0.00003 + 32 Bend 3 4 18 120.38962 0.00001 + 33 Bend 4 2 7 120.22034 -0.00003 + 34 Bend 4 2 16 121.43168 0.00001 + 35 Bend 4 3 17 120.40768 0.00001 + 36 Bend 5 12 9 127.60209 -0.00000 + 37 Bend 5 12 13 109.57549 -0.00001 + 38 Bend 6 1 15 117.47825 -0.00001 + 39 Bend 6 7 13 123.17134 0.00002 + 40 Bend 6 11 8 124.16894 0.00000 + 41 Bend 6 11 10 115.52784 -0.00000 + 42 Bend 7 2 16 118.34797 0.00002 + 43 Bend 7 6 11 126.40283 0.00000 + 44 Bend 7 13 12 120.85025 -0.00003 + 45 Bend 8 11 10 120.29276 0.00000 + 46 Bend 9 12 13 122.81948 0.00002 + 47 Bend 11 10 14 108.57722 0.00000 + 48 Bend 12 5 19 108.92836 -0.00000 + 49 Bend 12 5 20 109.66978 -0.00002 + 50 Bend 12 5 21 110.57186 0.00002 + 51 Bend 19 5 20 109.90718 -0.00000 + 52 Bend 19 5 21 107.54883 -0.00001 + 53 Bend 20 5 21 110.17905 0.00002 + 54 Torsion 1 3 4 2 0.50493 0.00001 + 55 Torsion 1 3 4 18 -179.88522 -0.00000 + 56 Torsion 1 6 7 2 0.76817 -0.00001 + 57 Torsion 1 6 7 13 177.46228 0.00002 + 58 Torsion 1 6 11 8 4.67378 0.00001 + 59 Torsion 1 6 11 10 -174.14914 0.00001 + 60 Torsion 2 4 3 17 -179.66158 -0.00000 + 61 Torsion 2 7 6 11 -178.75092 -0.00004 + 62 Torsion 2 7 13 12 -112.64705 -0.00001 + 63 Torsion 3 1 6 7 -0.56491 0.00004 + 64 Torsion 3 1 6 11 179.00549 0.00006 + 65 Torsion 3 4 2 7 -0.30262 0.00002 + 66 Torsion 3 4 2 16 179.73388 0.00000 + 67 Torsion 4 2 7 6 -0.34679 -0.00001 + 68 Torsion 4 2 7 13 -177.27075 -0.00004 + 69 Torsion 4 3 1 6 -0.06350 -0.00003 + 70 Torsion 4 3 1 15 179.97239 0.00004 + 71 Torsion 5 12 13 7 -172.82760 0.00003 + 72 Torsion 6 1 3 17 -179.89774 -0.00003 + 73 Torsion 6 7 2 16 179.61782 0.00000 + 74 Torsion 6 7 13 12 70.50807 -0.00004 + 75 Torsion 6 11 10 14 -179.47502 -0.00002 + 76 Torsion 7 2 4 18 -179.91516 0.00003 + 77 Torsion 7 6 1 15 179.40042 -0.00003 + 78 Torsion 7 6 11 8 -175.79800 0.00003 + 79 Torsion 7 6 11 10 5.37908 0.00003 + 80 Torsion 7 13 12 9 7.75353 0.00001 + 81 Torsion 8 11 10 14 1.65287 -0.00001 + 82 Torsion 9 12 5 19 -114.78541 -0.00000 + 83 Torsion 9 12 5 20 5.53605 -0.00002 + 84 Torsion 9 12 5 21 127.23399 -0.00000 + 85 Torsion 11 6 1 15 -1.02918 -0.00001 + 86 Torsion 11 6 7 13 -2.05681 -0.00001 + 87 Torsion 13 7 2 16 2.69386 -0.00003 + 88 Torsion 13 12 5 19 65.83102 -0.00002 + 89 Torsion 13 12 5 20 -173.84753 -0.00004 + 90 Torsion 13 12 5 21 -52.14959 -0.00002 + 91 Torsion 15 1 3 17 0.13814 0.00004 + 92 Torsion 16 2 4 18 0.12134 0.00001 + 93 Torsion 17 3 4 18 -0.05174 -0.00001 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2158.1 + Time prior to 1st pass: 2158.1 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956187422 -1.43D+03 1.56D-04 2.56D-04 2176.7 + d= 0,ls=0.0,diis 2 -648.4956884114 -6.97D-05 2.25D-05 2.70D-06 2183.2 + d= 0,ls=0.0,diis 3 -648.4956889990 -5.88D-07 1.05D-05 1.77D-06 2189.7 + d= 0,ls=0.0,diis 4 -648.4956891180 -1.19D-07 4.22D-06 5.89D-07 2196.4 + + + Total DFT energy = -648.495689118010 + One electron energy = -2428.804318358506 + Coulomb energy = 1087.691730630784 + Exchange-Corr. energy = -86.121696174477 + Nuclear repulsion energy = 778.738594784189 + + Numeric. integr. density = 93.999971634322 + + Total iterative time = 38.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019868D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123279D+00 + MO Center= -1.5D+00, 4.8D-01, -3.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321790 10 O s 83 0.299983 10 O s + 92 0.210428 11 C s 65 0.200285 8 O s + 114 0.194129 13 O s 69 0.184495 8 O s + 110 0.160534 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113998D+00 + MO Center= -4.8D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.323157 13 O s 110 0.287467 13 O s + 74 0.215034 9 O s 78 0.209403 9 O s + 101 0.204966 12 C s 87 -0.173394 10 O s + 83 -0.160696 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040172D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353586 13 O s 74 -0.350462 9 O s + 78 -0.346775 9 O s 110 0.280189 13 O s + 104 -0.216896 12 C pz 73 0.158688 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030267D+00 + MO Center= -2.3D+00, -2.0D-01, 5.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377075 8 O s 65 0.351169 8 O s + 87 -0.352461 10 O s 83 -0.297569 10 O s + 94 -0.180744 11 C py 64 -0.160877 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821443D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201826 6 C s 2 0.179619 1 C s + 56 0.172641 7 C s 11 0.169296 2 C s + 20 0.166827 3 C s 29 0.167611 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919953D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226262 4 C s 47 -0.221062 6 C s + 20 0.167978 3 C s 33 0.161271 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861414D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195180 1 C s 11 -0.191720 2 C s + 38 0.180584 5 C s 42 0.162143 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513231D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261593 5 C s 42 0.240332 5 C s + 20 -0.185229 3 C s 11 0.154976 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837310D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207651 11 C s 29 0.192658 4 C s + 96 0.171067 11 C s 84 0.167482 10 O px + 85 -0.162507 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471271D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258146 13 O py 20 -0.174243 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138520D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218903 7 C px 85 -0.176400 10 O py + 48 -0.175099 6 C px 11 0.152643 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914511D-01 + MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192234 13 O py 85 -0.190068 10 O py + 58 -0.183326 7 C py 94 0.176414 11 C py + 48 0.151000 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319231D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195511 3 C py 94 0.194284 11 C py + 13 -0.184690 2 C py 85 -0.183752 10 O py + 124 -0.161564 17 H s 6 0.150840 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100889D-01 + MO Center= 2.8D-01, -7.7D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210248 8 O s 30 0.195581 4 C px + 57 -0.191478 7 C px 111 -0.171170 13 O px + 4 -0.164874 1 C py 12 0.159142 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989871D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.285958 12 C py 41 0.216886 5 C pz + 76 0.209740 9 O py 40 -0.199593 5 C py + 105 0.173358 12 C s 78 -0.169477 9 O s + 101 0.168815 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863240D-01 + MO Center= 4.2D-01, -2.2D-01, -5.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203358 4 C px 51 0.163593 6 C s + 97 -0.159296 11 C px 85 -0.157617 10 O py + 126 0.156556 18 H s 102 0.154265 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731098D-01 + MO Center= 4.0D-01, 8.5D-01, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.301969 9 O s 77 0.265302 9 O pz + 113 -0.230302 13 O pz 74 0.157115 9 O s + 104 -0.150689 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.710188D-01 + MO Center= -9.7D-01, -7.6D-01, 3.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254281 8 O s 84 0.251246 10 O px + 87 0.213174 10 O s 67 -0.193898 8 O py + 66 -0.188761 8 O px 57 0.175254 7 C px + 21 0.162130 3 C px 31 -0.156845 4 C py + 3 -0.154414 1 C px 12 -0.154750 2 C px + + Vector 32 Occ=2.000000D+00 E=-4.602847D-01 + MO Center= -1.8D-01, 9.4D-01, 5.0D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.215835 5 C px 102 0.192661 12 C px + 75 0.165134 9 O px 86 -0.158394 10 O pz + 69 0.157150 8 O s + + Vector 33 Occ=2.000000D+00 E=-4.533831D-01 + MO Center= -1.2D+00, 1.0D-01, 2.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.274244 11 C pz 68 0.255389 8 O pz + 86 0.254450 10 O pz 90 0.162259 10 O pz + 99 0.155911 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501601D-01 + MO Center= 6.0D-01, -8.8D-01, -2.6D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230069 1 C py 12 0.228186 2 C px + 122 0.193215 16 H s 13 0.188363 2 C py + 3 0.174714 1 C px 120 -0.170375 15 H s + 49 -0.168194 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.183670D-01 + MO Center= 4.9D-01, 2.7D+00, 2.0D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327553 5 C pz 130 0.254234 20 H s + 131 0.207304 20 H s 40 0.200383 5 C py + 132 -0.163069 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089465D-01 + MO Center= 4.6D-01, 3.3D-02, 2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270428 9 O pz 113 0.196056 13 O pz + 104 -0.193261 12 C pz 22 0.184086 3 C py + 81 0.151443 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039075D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281602 8 O px 84 0.279951 10 O px + 53 -0.178812 6 C py 87 0.179057 10 O s + 85 0.177220 10 O py 97 0.175228 11 C px + 70 0.169971 8 O px 93 -0.157257 11 C px + 51 -0.154779 6 C s 88 0.151607 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933811D-01 + MO Center= 7.2D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252703 13 O px 39 -0.234583 5 C px + 21 -0.218301 3 C px 30 0.202491 4 C px + 3 0.183986 1 C px 115 0.154571 13 O px + 75 0.151584 9 O px 128 0.150300 19 H s + + Vector 39 Occ=2.000000D+00 E=-3.834953D-01 + MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217057 4 C py 4 0.199845 1 C py + 22 -0.194350 3 C py 13 -0.167787 2 C py + 23 0.164420 3 C pz 124 0.163243 17 H s + 14 0.161323 2 C pz 125 0.151219 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.692004D-01 + MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290556 9 O px 102 0.196168 12 C px + 79 0.184062 9 O px 57 -0.180638 7 C px + 30 -0.171037 4 C px 3 -0.165606 1 C px + 21 0.160318 3 C px 39 -0.152869 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638539D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272369 13 O pz 117 0.187436 13 O pz + 5 -0.185859 1 C pz 32 -0.185408 4 C pz + 112 -0.170661 13 O py 49 -0.157999 6 C py + 77 0.150318 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.251511D-01 + MO Center= -1.7D+00, 1.7D-01, -5.5D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.419312 10 O pz 68 -0.367612 8 O pz + 90 0.329557 10 O pz 72 -0.259373 8 O pz + 111 0.205167 13 O px 115 0.150095 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.143417D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.425908 13 O px 75 -0.342544 9 O px + 115 0.315267 13 O px 79 -0.241954 9 O px + 86 -0.207688 10 O pz 90 -0.152592 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885250D-01 + MO Center= -1.8D+00, -1.7D-01, 3.9D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.437078 8 O py 71 0.288236 8 O py + 66 -0.278114 8 O px 76 -0.268212 9 O py + 51 0.253429 6 C s 85 0.203487 10 O py + 98 0.199927 11 C py 89 0.195556 10 O py + 87 -0.174009 10 O s 70 -0.172195 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.847575D-01 + MO Center= -1.5D-01, 9.7D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.482825 9 O py 80 0.313921 9 O py + 67 0.234776 8 O py 42 -0.201822 5 C s + 114 0.181964 13 O s 71 0.159335 8 O py + 107 0.152961 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731606D-01 + MO Center= 3.7D-01, -1.4D+00, -7.0D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316709 6 C pz 32 -0.287600 4 C pz + 14 -0.234064 2 C pz 54 0.229523 6 C pz + 5 0.227231 1 C pz 68 -0.219727 8 O pz + 36 -0.204316 4 C pz 18 -0.163144 2 C pz + 72 -0.160518 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604537D-01 + MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293071 3 C pz 59 -0.288274 7 C pz + 113 0.245576 13 O pz 14 -0.222285 2 C pz + 27 0.212486 3 C pz 117 0.200020 13 O pz + 5 0.195644 1 C pz 63 -0.173918 7 C pz + 18 -0.169606 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.429982D-02 + MO Center= -4.0D-01, -1.0D+00, -4.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.325728 11 C pz 36 0.317775 4 C pz + 54 0.275797 6 C pz 32 0.274330 4 C pz + 68 -0.270572 8 O pz 72 -0.260004 8 O pz + 9 -0.251307 1 C pz 99 0.245670 11 C pz + 59 -0.232393 7 C pz 63 -0.231285 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.013610D-02 + MO Center= 7.8D-01, -5.9D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378836 2 C pz 9 0.367698 1 C pz + 27 -0.330945 3 C pz 63 -0.297350 7 C pz + 102 0.295249 12 C px 14 0.285976 2 C pz + 5 0.279272 1 C pz 59 -0.279724 7 C pz + 106 0.260557 12 C px 23 -0.248666 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.945229D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.472758 12 C px 106 0.398749 12 C px + 79 -0.335039 9 O px 75 -0.330596 9 O px + 129 0.331359 19 H s 133 -0.260703 21 H s + 27 0.239449 3 C pz 63 0.238099 7 C pz + 15 0.215932 2 C s 9 -0.211830 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.916146D-02 + MO Center= -2.7D-01, -1.2D+00, -7.8D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.447412 4 C pz 95 -0.434751 11 C pz + 99 -0.419669 11 C pz 27 -0.326877 3 C pz + 54 0.327714 6 C pz 18 -0.310062 2 C pz + 32 0.288475 4 C pz 72 0.270016 8 O pz + 50 0.259438 6 C pz 68 0.248796 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.918981D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322875 14 H s 87 -0.823281 10 O s + 96 0.507064 11 C s 52 0.442199 6 C px + 88 0.438033 10 O px 42 -0.379104 5 C s + 129 0.373144 19 H s 60 -0.370582 7 C s + 84 0.273237 10 O px 51 -0.271220 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470662D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965238 18 H s 123 0.823209 16 H s + 33 -0.803571 4 C s 125 0.735513 17 H s + 24 -0.665005 3 C s 42 0.561473 5 C s + 121 0.499353 15 H s 15 -0.474555 2 C s + 114 0.462082 13 O s 6 -0.438534 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.112911D-01 + MO Center= 5.6D-01, 2.7D+00, -3.6D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.113985 5 C s 133 -1.085553 21 H s + 131 -0.990357 20 H s 129 -0.848008 19 H s + 105 -0.635353 12 C s 114 0.457285 13 O s + 125 -0.418854 17 H s 123 -0.395203 16 H s + 119 0.364821 14 H s 127 -0.333386 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.283811D-01 + MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.024941 17 H s 133 -0.861005 21 H s + 24 -0.708877 3 C s 45 -0.712162 5 C pz + 129 -0.708020 19 H s 114 -0.580692 13 O s + 131 0.541117 20 H s 42 0.514758 5 C s + 26 0.493332 3 C py 127 0.458757 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.408328D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.260143 16 H s 24 0.999616 3 C s + 121 -0.947075 15 H s 15 -0.925423 2 C s + 125 -0.834312 17 H s 33 -0.649090 4 C s + 127 0.628080 18 H s 7 -0.590234 1 C px + 6 0.580529 1 C s 16 -0.475239 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509663D-01 + MO Center= 4.5D-01, -8.3D-01, -2.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.729118 12 C s 131 -0.585156 20 H s + 33 0.531644 4 C s 127 -0.527934 18 H s + 54 0.515774 6 C pz 9 -0.475437 1 C pz + 44 0.460392 5 C py 121 0.430818 15 H s + 6 -0.422542 1 C s 27 0.417332 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.584650D-01 + MO Center= 6.6D-01, 1.5D+00, -3.2D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.311374 20 H s 133 -0.934915 21 H s + 6 -0.701207 1 C s 127 -0.663647 18 H s + 121 0.646690 15 H s 96 0.626992 11 C s + 45 -0.623167 5 C pz 44 -0.611463 5 C py + 43 0.581868 5 C px 15 -0.572260 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674324D-01 + MO Center= 1.8D+00, -1.2D-01, -4.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.436367 18 H s 123 -1.134127 16 H s + 129 1.017343 19 H s 16 0.951779 2 C px + 34 -0.938073 4 C px 33 -0.869857 4 C s + 6 0.836353 1 C s 43 0.796182 5 C px + 133 -0.689139 21 H s 125 -0.684836 17 H s + + Vector 60 Occ=0.000000D+00 E= 1.727818D-01 + MO Center= 7.1D-01, 1.7D+00, -4.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.156774 19 H s 133 -0.946241 21 H s + 43 0.907301 5 C px 123 0.868186 16 H s + 131 -0.698494 20 H s 16 -0.669916 2 C px + 127 -0.642206 18 H s 105 0.623469 12 C s + 44 0.595862 5 C py 125 0.594345 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.835930D-01 + MO Center= 9.1D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.426557 15 H s 125 -1.140034 17 H s + 15 -1.055835 2 C s 105 0.987657 12 C s + 60 0.978774 7 C s 24 0.913284 3 C s + 8 0.780781 1 C py 26 -0.783494 3 C py + 7 0.696212 1 C px 35 0.674058 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145221D-01 + MO Center= -9.3D-01, -1.6D-02, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.986710 11 C s 6 1.214892 1 C s + 105 1.110261 12 C s 52 0.876987 6 C px + 121 -0.789143 15 H s 33 -0.778280 4 C s + 51 -0.587981 6 C s 89 0.573093 10 O py + 87 -0.541170 10 O s 25 0.500773 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279469D-01 + MO Center= 4.0D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.958267 12 C s 42 -1.287669 5 C s + 96 -1.027977 11 C s 44 0.993781 5 C py + 24 -0.843492 3 C s 45 -0.709134 5 C pz + 107 0.696043 12 C py 60 -0.647300 7 C s + 51 0.603498 6 C s 15 0.543236 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.409091D-01 + MO Center= 1.4D-01, -7.0D-01, -7.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146630 7 C s 33 -1.039167 4 C s + 16 0.984785 2 C px 51 -0.986870 6 C s + 26 0.938358 3 C py 125 0.830013 17 H s + 62 -0.730676 7 C py 17 -0.680202 2 C py + 98 -0.650510 11 C py 42 -0.599980 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.689942D-01 + MO Center= 4.0D-01, 1.2D+00, 8.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.561927 12 C py 42 -1.437950 5 C s + 44 1.013804 5 C py 6 0.736650 1 C s + 53 0.734620 6 C py 78 0.719941 9 O s + 8 0.675607 1 C py 24 0.655597 3 C s + 45 -0.622007 5 C pz 108 -0.604922 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806726D-01 + MO Center= 1.4D-02, -1.2D+00, 4.8D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.990856 4 C s 6 -1.484689 1 C s + 25 -1.414856 3 C px 96 1.121573 11 C s + 17 1.011689 2 C py 34 -0.983549 4 C px + 69 -0.895904 8 O s 97 -0.868874 11 C px + 51 0.789350 6 C s 7 -0.620861 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122369D-01 + MO Center= 5.4D-01, -2.7D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.256973 3 C s 108 1.554722 12 C pz + 78 -1.358726 9 O s 7 -1.223589 1 C px + 53 1.156527 6 C py 8 1.128575 1 C py + 26 0.990568 3 C py 34 0.922042 4 C px + 60 -0.858663 7 C s 35 0.819246 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.155450D-01 + MO Center= 7.9D-01, -1.2D+00, -3.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.517172 2 C s 35 -1.578813 4 C py + 24 -1.258431 3 C s 6 1.195775 1 C s + 97 -1.083673 11 C px 16 -0.982105 2 C px + 61 -0.982879 7 C px 52 -0.930425 6 C px + 7 0.892763 1 C px 51 -0.874669 6 C s + + Vector 69 Occ=0.000000D+00 E= 3.374709D-01 + MO Center= 3.8D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.202198 7 C s 108 1.870056 12 C pz + 51 1.605714 6 C s 8 -1.538810 1 C py + 53 -1.490945 6 C py 78 -1.267383 9 O s + 6 -1.111531 1 C s 24 -0.990450 3 C s + 17 -0.927143 2 C py 116 0.891835 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.594602D-01 + MO Center= -3.5D-01, -6.8D-01, -7.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.904185 6 C s 97 -2.021478 11 C px + 33 -1.673361 4 C s 52 -1.480834 6 C px + 17 -1.443733 2 C py 96 -1.412522 11 C s + 61 1.127097 7 C px 53 0.895087 6 C py + 35 -0.681460 4 C py 98 0.627635 11 C py + + Vector 71 Occ=0.000000D+00 E= 3.944917D-01 + MO Center= 1.8D-01, -1.1D+00, -3.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.266854 1 C s 60 -2.177348 7 C s + 25 1.974638 3 C px 51 1.962826 6 C s + 98 -1.343938 11 C py 35 1.297745 4 C py + 69 -1.290709 8 O s 52 1.278365 6 C px + 61 1.180377 7 C px 15 -1.084897 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.922575D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.454787 1 C s 53 2.334247 6 C py + 15 -2.295049 2 C s 24 -2.029925 3 C s + 33 2.014359 4 C s 8 1.754938 1 C py + 16 1.701450 2 C px 34 -1.684806 4 C px + 62 -1.675684 7 C py 26 -1.503728 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988391D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.153337 6 C py 6 1.995101 1 C s + 15 -1.828402 2 C s 8 1.680656 1 C py + 61 1.668355 7 C px 24 -1.657858 3 C s + 34 -1.632113 4 C px 33 1.546276 4 C s + 16 1.479229 2 C px 26 -1.303205 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.116289D-01 + MO Center= 2.4D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.501809 6 C px 6 -1.315545 1 C s + 33 -1.297041 4 C s 15 1.199099 2 C s + 60 -1.185818 7 C s 7 -1.163037 1 C px + 24 1.161882 3 C s 35 -1.103552 4 C py + 62 1.068819 7 C py 61 0.889558 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 3 0 1518 1518 + data(b): 2.66e+08 1.57e+06 0.00e+00 7.96e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02643189 y = -0.01456070 z = 0.08770968 + + moments of inertia (a.u.) + ------------------ + 2475.174622237249 86.862032373445 70.042959318452 + 86.862032373445 1588.442812006326 -41.375849753156 + 70.042959318452 -41.375849753156 3658.502698747932 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.676865 -0.344291 -0.344291 1.365447 + 1 0 1 0 0.239402 -0.511033 -0.511033 1.261468 + 1 0 0 1 -0.803136 -3.613871 -3.613871 6.424606 + + 2 2 0 0 -51.870838 -399.042149 -399.042149 746.213460 + 2 1 1 0 -6.399445 25.696936 25.696936 -57.793317 + 2 1 0 1 0.605721 20.015054 20.015054 -39.424388 + 2 0 2 0 -44.647619 -659.038512 -659.038512 1273.429406 + 2 0 1 1 -2.766995 -5.746679 -5.746679 8.726363 + 2 0 0 2 -60.428468 -83.580442 -83.580442 106.732416 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-2.7D-06 hess= 9.3D-07 energy= -648.495689 mode=accept + new step= 1.00 predicted energy= -648.495689 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32712722 -2.30874719 0.20392468 + 2 C 6.0000 1.99197008 -0.87791750 -0.37223538 + 3 C 6.0000 0.89677832 -2.97085712 0.15793545 + 4 C 6.0000 2.06226858 -2.25215781 -0.13706808 + 5 C 6.0000 0.44286821 3.47742967 -0.27569909 + 6 C 6.0000 -0.42468681 -0.92333462 -0.03833973 + 7 C 6.0000 0.76277314 -0.21804823 -0.32009997 + 8 O 8.0000 -2.79780763 -1.00127045 0.34252985 + 9 O 8.0000 0.39293595 1.84306052 1.54250878 + 10 O 8.0000 -1.89689668 0.97403169 -0.33155365 + 11 C 6.0000 -1.78921082 -0.35609119 0.02212471 + 12 C 6.0000 0.52110064 2.12290229 0.35685336 + 13 O 8.0000 0.78795190 1.15666682 -0.62981481 + 14 H 1.0000 -2.83720627 1.24434800 -0.24825989 + 15 H 1.0000 -1.24274648 -2.84223918 0.42973526 + 16 H 1.0000 2.87800564 -0.29763538 -0.59912232 + 17 H 1.0000 0.94293859 -4.03732324 0.34701861 + 18 H 1.0000 3.02208948 -2.75594622 -0.17755514 + 19 H 1.0000 -0.43189870 3.51235161 -0.93310365 + 20 H 1.0000 0.35477363 4.23916585 0.49905900 + 21 H 1.0000 1.32673453 3.66584058 -0.89175376 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7385947842 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3654469689 1.2614684286 6.4246058444 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495689118010 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618181 -4.362900 0.385362 0.000066 -0.000049 -0.000448 + 2 C 3.764278 -1.659024 -0.703423 0.000124 -0.000019 0.000020 + 3 C 1.694665 -5.614106 0.298455 0.000036 -0.000032 0.000216 + 4 C 3.897123 -4.255961 -0.259021 -0.000070 -0.000017 -0.000016 + 5 C 0.836900 6.571389 -0.520996 0.000072 0.000020 -0.000169 + 6 C -0.802542 -1.744849 -0.072452 0.000048 -0.000057 -0.000043 + 7 C 1.441432 -0.412051 -0.604901 -0.000144 0.000013 -0.000058 + 8 O -5.287090 -1.892127 0.647288 0.000036 0.000045 0.000053 + 9 O 0.742541 3.482879 2.914919 0.000042 -0.000003 0.000056 + 10 O -3.584615 1.840653 -0.626546 0.000044 0.000142 0.000016 + 11 C -3.381118 -0.672915 0.041810 -0.000113 -0.000122 0.000102 + 12 C 0.984737 4.011704 0.674355 -0.000058 -0.000002 0.000103 + 13 O 1.489013 2.185783 -1.190177 0.000086 0.000015 0.000030 + 14 H -5.361542 2.351477 -0.469143 -0.000036 -0.000032 -0.000051 + 15 H -2.348450 -5.371053 0.812082 -0.000001 0.000021 0.000161 + 16 H 5.438642 -0.562449 -1.132177 -0.000021 -0.000040 -0.000072 + 17 H 1.781896 -7.629435 0.655770 -0.000034 0.000049 -0.000051 + 18 H 5.710921 -5.207983 -0.335531 -0.000003 0.000063 0.000077 + 19 H -0.816170 6.637382 -1.763310 -0.000007 0.000023 0.000000 + 20 H 0.670425 8.010862 0.943085 -0.000062 -0.000038 0.000048 + 21 H 2.507165 6.927434 -1.685170 -0.000002 0.000020 0.000025 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -648.49568912 -1.7D-06 0.00012 0.00003 0.00646 0.02484 2256.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39228 -0.00004 + 2 Stretch 1 6 1.40981 -0.00001 + 3 Stretch 1 15 1.08350 0.00002 + 4 Stretch 2 4 1.39599 -0.00003 + 5 Stretch 2 7 1.39609 0.00006 + 6 Stretch 2 16 1.08317 -0.00002 + 7 Stretch 3 4 1.40069 -0.00002 + 8 Stretch 3 17 1.08408 -0.00006 + 9 Stretch 4 18 1.08476 -0.00004 + 10 Stretch 5 12 1.49699 0.00006 + 11 Stretch 5 19 1.09481 0.00001 + 12 Stretch 5 20 1.09007 0.00001 + 13 Stretch 5 21 1.09373 -0.00001 + 14 Stretch 6 7 1.40957 -0.00001 + 15 Stretch 6 11 1.47897 0.00008 + 16 Stretch 7 13 1.40940 0.00001 + 17 Stretch 8 11 1.23943 -0.00004 + 18 Stretch 9 12 1.22496 0.00005 + 19 Stretch 10 11 1.38055 0.00012 + 20 Stretch 10 14 0.98193 0.00002 + 21 Stretch 12 13 1.40653 0.00006 + 22 Bend 1 3 4 119.63034 -0.00000 + 23 Bend 1 3 17 119.96687 -0.00001 + 24 Bend 1 6 7 117.88831 -0.00001 + 25 Bend 1 6 11 115.70397 -0.00000 + 26 Bend 2 4 3 119.91334 0.00002 + 27 Bend 2 4 18 119.70009 -0.00003 + 28 Bend 2 7 6 120.84320 -0.00003 + 29 Bend 2 7 13 115.91826 0.00000 + 30 Bend 3 1 6 121.49884 0.00004 + 31 Bend 3 1 15 121.03700 -0.00002 + 32 Bend 3 4 18 120.38527 0.00001 + 33 Bend 4 2 7 120.22110 -0.00002 + 34 Bend 4 2 16 121.43106 0.00000 + 35 Bend 4 3 17 120.40253 0.00002 + 36 Bend 5 12 9 127.60640 0.00001 + 37 Bend 5 12 13 109.57784 -0.00002 + 38 Bend 6 1 15 117.46410 -0.00002 + 39 Bend 6 7 13 123.16284 0.00003 + 40 Bend 6 11 8 124.17403 0.00001 + 41 Bend 6 11 10 115.53256 -0.00001 + 42 Bend 7 2 16 118.34780 0.00002 + 43 Bend 7 6 11 126.40621 0.00001 + 44 Bend 7 13 12 120.83160 -0.00002 + 45 Bend 8 11 10 120.28388 -0.00000 + 46 Bend 9 12 13 122.81287 0.00001 + 47 Bend 11 10 14 108.55408 -0.00002 + 48 Bend 12 5 19 108.92599 0.00002 + 49 Bend 12 5 20 109.64512 -0.00006 + 50 Bend 12 5 21 110.58789 0.00002 + 51 Bend 19 5 20 109.87186 -0.00000 + 52 Bend 19 5 21 107.57659 -0.00000 + 53 Bend 20 5 21 110.19791 0.00002 + 54 Torsion 1 3 4 2 0.50650 0.00001 + 55 Torsion 1 3 4 18 -179.90796 -0.00001 + 56 Torsion 1 6 7 2 0.74927 -0.00001 + 57 Torsion 1 6 7 13 177.45448 0.00002 + 58 Torsion 1 6 11 8 4.39979 0.00001 + 59 Torsion 1 6 11 10 -174.47589 0.00000 + 60 Torsion 2 4 3 17 -179.67845 -0.00000 + 61 Torsion 2 7 6 11 -178.78241 -0.00004 + 62 Torsion 2 7 13 12 -112.36914 0.00001 + 63 Torsion 3 1 6 7 -0.51839 0.00004 + 64 Torsion 3 1 6 11 179.06331 0.00006 + 65 Torsion 3 4 2 7 -0.27712 0.00002 + 66 Torsion 3 4 2 16 179.79253 0.00001 + 67 Torsion 4 2 7 6 -0.36335 -0.00002 + 68 Torsion 4 2 7 13 -177.29700 -0.00005 + 69 Torsion 4 3 1 6 -0.10184 -0.00004 + 70 Torsion 4 3 1 15 179.99088 0.00004 + 71 Torsion 5 12 13 7 -172.85400 0.00002 + 72 Torsion 6 1 3 17 -179.91770 -0.00003 + 73 Torsion 6 7 2 16 179.56913 -0.00001 + 74 Torsion 6 7 13 12 70.77587 -0.00003 + 75 Torsion 6 11 10 14 -179.53118 -0.00003 + 76 Torsion 7 2 4 18 -179.86552 0.00004 + 77 Torsion 7 6 1 15 179.39208 -0.00004 + 78 Torsion 7 6 11 8 -176.05960 0.00003 + 79 Torsion 7 6 11 10 5.06473 0.00003 + 80 Torsion 7 13 12 9 7.72054 0.00001 + 81 Torsion 8 11 10 14 1.54601 -0.00003 + 82 Torsion 9 12 5 19 -114.18109 0.00001 + 83 Torsion 9 12 5 20 6.08080 -0.00002 + 84 Torsion 9 12 5 21 127.79648 -0.00002 + 85 Torsion 11 6 1 15 -1.02623 -0.00002 + 86 Torsion 11 6 7 13 -2.07720 -0.00000 + 87 Torsion 13 7 2 16 2.63547 -0.00004 + 88 Torsion 13 12 5 19 66.42843 0.00000 + 89 Torsion 13 12 5 20 -173.30968 -0.00002 + 90 Torsion 13 12 5 21 -51.59401 -0.00002 + 91 Torsion 15 1 3 17 0.17502 0.00005 + 92 Torsion 16 2 4 18 0.20413 0.00002 + 93 Torsion 17 3 4 18 -0.09291 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2228.5 + Time prior to 1st pass: 2228.5 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.214D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956102978 -1.43D+03 1.68D-04 2.98D-04 2247.0 + d= 0,ls=0.0,diis 2 -648.4956904729 -8.02D-05 2.23D-05 2.88D-06 2253.5 + d= 0,ls=0.0,diis 3 -648.4956912625 -7.90D-07 8.60D-06 4.34D-07 2260.0 + + + Total DFT energy = -648.495691262532 + One electron energy = -2428.736573187981 + Coulomb energy = 1087.658581788338 + Exchange-Corr. energy = -86.121605371006 + Nuclear repulsion energy = 778.703905508118 + + Numeric. integr. density = 93.999970612711 + + Total iterative time = 31.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019863D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123267D+00 + MO Center= -1.5D+00, 4.8D-01, -3.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.322129 10 O s 83 0.300281 10 O s + 92 0.210738 11 C s 65 0.200705 8 O s + 114 0.193296 13 O s 69 0.184871 8 O s + 110 0.159791 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113969D+00 + MO Center= -4.2D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.323416 13 O s 110 0.287685 13 O s + 74 0.215483 9 O s 78 0.209855 9 O s + 101 0.205274 12 C s 87 -0.172550 10 O s + 83 -0.159900 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040149D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353723 13 O s 74 -0.350325 9 O s + 78 -0.346608 9 O s 110 0.280326 13 O s + 104 -0.216911 12 C pz 73 0.158621 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030273D+00 + MO Center= -2.3D+00, -2.0D-01, 5.1D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377012 8 O s 65 0.351073 8 O s + 87 -0.352599 10 O s 83 -0.297687 10 O s + 94 -0.181092 11 C py 64 -0.160831 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821426D-01 + MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201904 6 C s 2 0.179709 1 C s + 56 0.172576 7 C s 11 0.169187 2 C s + 20 0.166854 3 C s 29 0.167549 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.919985D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226342 4 C s 47 -0.221276 6 C s + 20 0.167907 3 C s 33 0.161347 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861181D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195114 1 C s 11 -0.191597 2 C s + 38 0.180859 5 C s 42 0.162386 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513209D-01 + MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261559 5 C s 42 0.240274 5 C s + 20 -0.185207 3 C s 11 0.155016 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837107D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207725 11 C s 29 0.192707 4 C s + 96 0.171140 11 C s 84 0.167493 10 O px + 85 -0.162472 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471078D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258085 13 O py 20 -0.174262 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138315D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218886 7 C px 85 -0.176543 10 O py + 48 -0.175022 6 C px 11 0.152579 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914385D-01 + MO Center= 1.1D-01, -2.8D-01, -1.5D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192380 13 O py 85 -0.190134 10 O py + 58 -0.183324 7 C py 94 0.176467 11 C py + 48 0.151082 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319315D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195462 3 C py 94 0.194462 11 C py + 13 -0.184719 2 C py 85 -0.183782 10 O py + 124 -0.161566 17 H s 6 0.150864 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100826D-01 + MO Center= 2.7D-01, -7.7D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210586 8 O s 30 0.195446 4 C px + 57 -0.191282 7 C px 111 -0.170948 13 O px + 4 -0.164847 1 C py 12 0.158969 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989495D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286046 12 C py 41 0.217018 5 C pz + 76 0.209804 9 O py 40 -0.199448 5 C py + 105 0.173303 12 C s 78 -0.169484 9 O s + 101 0.168774 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863181D-01 + MO Center= 4.2D-01, -2.2D-01, -5.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203594 4 C px 51 0.163899 6 C s + 97 -0.159422 11 C px 85 -0.157848 10 O py + 126 0.156725 18 H s 102 0.153978 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731270D-01 + MO Center= 4.1D-01, 8.5D-01, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.301407 9 O s 77 0.264805 9 O pz + 113 -0.231113 13 O pz 74 0.156689 9 O s + 104 -0.150046 12 C pz + + Vector 31 Occ=2.000000D+00 E=-4.710488D-01 + MO Center= -9.8D-01, -7.6D-01, 4.9D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.254968 8 O s 84 0.250670 10 O px + 87 0.212531 10 O s 67 -0.193927 8 O py + 66 -0.190825 8 O px 57 0.173357 7 C px + 21 0.162100 3 C px 31 -0.158684 4 C py + 3 -0.154431 1 C px 65 0.154257 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602646D-01 + MO Center= -1.9D-01, 9.5D-01, 5.2D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216164 5 C px 102 0.193208 12 C px + 75 0.165342 9 O px 69 0.157862 8 O s + 86 -0.157649 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.534198D-01 + MO Center= -1.2D+00, 1.0D-01, 2.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.275597 11 C pz 68 0.255104 8 O pz + 86 0.255413 10 O pz 90 0.162831 10 O pz + 99 0.156314 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501540D-01 + MO Center= 6.0D-01, -8.8D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230270 1 C py 12 0.228230 2 C px + 122 0.193272 16 H s 13 0.188638 2 C py + 3 0.174972 1 C px 120 -0.170474 15 H s + 49 -0.168240 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.183053D-01 + MO Center= 5.0D-01, 2.7D+00, 1.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.327834 5 C pz 130 0.253544 20 H s + 131 0.206789 20 H s 40 0.200568 5 C py + 132 -0.164928 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089685D-01 + MO Center= 4.6D-01, 3.1D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.270745 9 O pz 113 0.195725 13 O pz + 104 -0.193529 12 C pz 22 0.183946 3 C py + 81 0.151629 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039336D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281464 8 O px 84 0.280022 10 O px + 53 -0.178848 6 C py 87 0.179105 10 O s + 85 0.177534 10 O py 97 0.174960 11 C px + 70 0.169901 8 O px 93 -0.157625 11 C px + 51 -0.154650 6 C s 88 0.151668 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933588D-01 + MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252367 13 O px 39 -0.234595 5 C px + 21 -0.218595 3 C px 30 0.202795 4 C px + 3 0.184171 1 C px 115 0.154388 13 O px + 75 0.151220 9 O px 128 0.150574 19 H s + + Vector 39 Occ=2.000000D+00 E=-3.834673D-01 + MO Center= 6.3D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.217056 4 C py 4 0.199531 1 C py + 22 -0.194030 3 C py 13 -0.167633 2 C py + 23 0.164652 3 C pz 124 0.163004 17 H s + 14 0.161510 2 C pz 125 0.151009 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691998D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290882 9 O px 102 0.196521 12 C px + 79 0.184227 9 O px 57 -0.180484 7 C px + 30 -0.170705 4 C px 3 -0.165136 1 C px + 21 0.159879 3 C px 39 -0.152970 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638480D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272242 13 O pz 117 0.187399 13 O pz + 5 -0.185795 1 C pz 32 -0.185225 4 C pz + 112 -0.170590 13 O py 49 -0.158150 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.251821D-01 + MO Center= -1.7D+00, 1.7D-01, -5.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.420819 10 O pz 68 -0.368200 8 O pz + 90 0.330717 10 O pz 72 -0.259796 8 O pz + 111 0.204257 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.142295D-01 + MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.426913 13 O px 75 -0.342644 9 O px + 115 0.316029 13 O px 79 -0.242079 9 O px + 86 -0.207121 10 O pz 90 -0.152111 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885687D-01 + MO Center= -1.8D+00, -1.8D-01, 3.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.438089 8 O py 71 0.288925 8 O py + 66 -0.278753 8 O px 76 -0.266248 9 O py + 51 0.253727 6 C s 85 0.204399 10 O py + 98 0.200414 11 C py 89 0.196375 10 O py + 87 -0.174235 10 O s 70 -0.172566 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.847480D-01 + MO Center= -1.4D-01, 9.8D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.484074 9 O py 80 0.314676 9 O py + 67 0.233418 8 O py 42 -0.202083 5 C s + 114 0.182641 13 O s 71 0.158356 8 O py + 107 0.153394 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.731986D-01 + MO Center= 3.8D-01, -1.4D+00, -9.2D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.316941 6 C pz 32 -0.288037 4 C pz + 14 -0.234519 2 C pz 54 0.229884 6 C pz + 5 0.227394 1 C pz 68 -0.219802 8 O pz + 36 -0.204621 4 C pz 18 -0.163439 2 C pz + 72 -0.160638 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.604824D-01 + MO Center= 7.5D-01, -9.3D-01, -3.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293040 3 C pz 59 -0.288222 7 C pz + 113 0.245644 13 O pz 14 -0.222254 2 C pz + 27 0.212449 3 C pz 117 0.200111 13 O pz + 5 0.195830 1 C pz 63 -0.173889 7 C pz + 18 -0.169548 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.434249D-02 + MO Center= -4.0D-01, -1.0D+00, -5.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.326398 11 C pz 36 0.317763 4 C pz + 54 0.276212 6 C pz 32 0.274404 4 C pz + 68 -0.271110 8 O pz 72 -0.260568 8 O pz + 9 -0.251241 1 C pz 99 0.245850 11 C pz + 59 -0.232399 7 C pz 63 -0.231042 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.011268D-02 + MO Center= 7.8D-01, -5.9D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378856 2 C pz 9 0.368054 1 C pz + 27 -0.331737 3 C pz 63 -0.297967 7 C pz + 102 0.294297 12 C px 14 0.286038 2 C pz + 5 0.279484 1 C pz 59 -0.280211 7 C pz + 106 0.259653 12 C px 23 -0.249238 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.943910D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.473699 12 C px 106 0.399687 12 C px + 79 -0.335734 9 O px 129 0.333252 19 H s + 75 -0.331177 9 O px 133 -0.257986 21 H s + 27 0.238715 3 C pz 63 0.237127 7 C pz + 15 0.215907 2 C s 9 -0.211448 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.918168D-02 + MO Center= -2.7D-01, -1.2D+00, -9.7D-03, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.447964 4 C pz 95 -0.435902 11 C pz + 99 -0.420786 11 C pz 27 -0.327133 3 C pz + 54 0.327040 6 C pz 18 -0.310194 2 C pz + 32 0.288741 4 C pz 72 0.270537 8 O pz + 50 0.259571 6 C pz 68 0.249226 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.913881D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.322907 14 H s 87 -0.823404 10 O s + 96 0.507387 11 C s 52 0.443035 6 C px + 88 0.438008 10 O px 42 -0.380541 5 C s + 129 0.375113 19 H s 60 -0.371383 7 C s + 84 0.273226 10 O px 51 -0.270938 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.472486D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.965742 18 H s 123 0.823425 16 H s + 33 -0.804020 4 C s 125 0.736625 17 H s + 24 -0.665627 3 C s 42 0.560725 5 C s + 121 0.499609 15 H s 15 -0.474423 2 C s + 114 0.461363 13 O s 6 -0.438664 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.113618D-01 + MO Center= 5.6D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114169 5 C s 133 -1.079596 21 H s + 131 -0.992879 20 H s 129 -0.851797 19 H s + 105 -0.634901 12 C s 114 0.457570 13 O s + 125 -0.419465 17 H s 123 -0.393803 16 H s + 119 0.366141 14 H s 127 -0.333422 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284057D-01 + MO Center= 7.7D-01, 2.7D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.025413 17 H s 133 -0.867662 21 H s + 24 -0.711150 3 C s 45 -0.712213 5 C pz + 129 -0.700917 19 H s 114 -0.579312 13 O s + 131 0.538515 20 H s 42 0.515605 5 C s + 26 0.493223 3 C py 127 0.456290 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409013D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.260077 16 H s 24 0.998801 3 C s + 121 -0.948859 15 H s 15 -0.925986 2 C s + 125 -0.832410 17 H s 33 -0.652140 4 C s + 127 0.632887 18 H s 7 -0.590882 1 C px + 6 0.583397 1 C s 16 -0.475301 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509818D-01 + MO Center= 4.5D-01, -8.4D-01, -2.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.727494 12 C s 131 -0.576705 20 H s + 33 0.528231 4 C s 127 -0.524413 18 H s + 54 0.516825 6 C pz 9 -0.475994 1 C pz + 44 0.457143 5 C py 121 0.427983 15 H s + 6 -0.418806 1 C s 27 0.419205 3 C pz + + Vector 58 Occ=0.000000D+00 E= 1.583577D-01 + MO Center= 6.7D-01, 1.6D+00, -1.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.306787 20 H s 133 -0.949668 21 H s + 6 -0.693208 1 C s 127 -0.651794 18 H s + 121 0.641045 15 H s 45 -0.628965 5 C pz + 96 0.627079 11 C s 44 -0.611167 5 C py + 43 0.583488 5 C px 15 -0.572508 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.674363D-01 + MO Center= 1.8D+00, -1.7D-01, -4.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.447022 18 H s 123 -1.144517 16 H s + 129 1.008751 19 H s 16 0.957431 2 C px + 34 -0.944348 4 C px 33 -0.877509 4 C s + 6 0.845225 1 C s 43 0.787333 5 C px + 125 -0.688984 17 H s 133 -0.675796 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728296D-01 + MO Center= 6.9D-01, 1.8D+00, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.160413 19 H s 133 -0.942171 21 H s + 43 0.913069 5 C px 123 0.854087 16 H s + 131 -0.711793 20 H s 16 -0.660937 2 C px + 127 -0.630135 18 H s 105 0.626995 12 C s + 44 0.597891 5 C py 125 0.591613 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836155D-01 + MO Center= 7.5D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.428931 15 H s 125 -1.137041 17 H s + 15 -1.054700 2 C s 60 0.981106 7 C s + 105 0.985208 12 C s 24 0.912224 3 C s + 8 0.781062 1 C py 26 -0.781484 3 C py + 7 0.697318 1 C px 35 0.673940 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.145839D-01 + MO Center= -9.4D-01, -1.7D-02, -2.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.991637 11 C s 6 1.215777 1 C s + 105 1.101145 12 C s 52 0.876659 6 C px + 121 -0.785101 15 H s 33 -0.780650 4 C s + 51 -0.591742 6 C s 89 0.575430 10 O py + 87 -0.542822 10 O s 25 0.501820 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279287D-01 + MO Center= 5.1D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.966516 12 C s 42 -1.290249 5 C s + 96 -1.014345 11 C s 44 0.996528 5 C py + 24 -0.844596 3 C s 45 -0.711611 5 C pz + 107 0.697254 12 C py 60 -0.641726 7 C s + 51 0.595698 6 C s 15 0.546215 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.408412D-01 + MO Center= 1.3D-01, -7.1D-01, -7.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.146922 7 C s 33 -1.040336 4 C s + 16 0.985517 2 C px 51 -0.988357 6 C s + 26 0.939990 3 C py 125 0.831168 17 H s + 62 -0.730340 7 C py 17 -0.679892 2 C py + 98 -0.653326 11 C py 42 -0.592610 5 C s + + Vector 65 Occ=0.000000D+00 E= 2.689927D-01 + MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.561494 12 C py 42 -1.438936 5 C s + 44 1.014315 5 C py 6 0.738373 1 C s + 53 0.736654 6 C py 78 0.719350 9 O s + 8 0.676037 1 C py 24 0.660714 3 C s + 45 -0.622530 5 C pz 108 -0.605036 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806489D-01 + MO Center= 1.5D-02, -1.2D+00, 4.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.987837 4 C s 6 -1.481963 1 C s + 25 -1.412730 3 C px 96 1.120347 11 C s + 17 1.008919 2 C py 34 -0.982724 4 C px + 69 -0.894375 8 O s 97 -0.868456 11 C px + 51 0.790107 6 C s 7 -0.619619 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.122224D-01 + MO Center= 5.6D-01, -2.9D-01, 3.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.268545 3 C s 108 1.548597 12 C pz + 78 -1.353306 9 O s 7 -1.234739 1 C px + 53 1.147558 6 C py 8 1.117827 1 C py + 26 0.996442 3 C py 34 0.920299 4 C px + 60 -0.853417 7 C s 35 0.837214 4 C py + + Vector 68 Occ=0.000000D+00 E= 3.156548D-01 + MO Center= 7.8D-01, -1.2D+00, -2.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.511211 2 C s 35 -1.569136 4 C py + 24 -1.228523 3 C s 6 1.203549 1 C s + 97 -1.096017 11 C px 16 -0.986571 2 C px + 61 -0.982463 7 C px 52 -0.932811 6 C px + 51 -0.885514 6 C s 7 0.876499 1 C px + + Vector 69 Occ=0.000000D+00 E= 3.374312D-01 + MO Center= 3.9D-01, 2.5D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.206579 7 C s 108 1.872305 12 C pz + 51 1.603380 6 C s 8 -1.534371 1 C py + 53 -1.486695 6 C py 78 -1.269344 9 O s + 6 -1.104924 1 C s 24 -0.997019 3 C s + 17 -0.933159 2 C py 116 0.892468 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595141D-01 + MO Center= -3.5D-01, -6.8D-01, -7.7D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.903016 6 C s 97 -2.021016 11 C px + 33 -1.672370 4 C s 52 -1.479222 6 C px + 17 -1.441149 2 C py 96 -1.411846 11 C s + 61 1.127059 7 C px 53 0.895365 6 C py + 35 -0.679161 4 C py 69 -0.623997 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.944875D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.267232 1 C s 60 -2.178444 7 C s + 25 1.976867 3 C px 51 1.964536 6 C s + 98 -1.344978 11 C py 35 1.298365 4 C py + 69 -1.289337 8 O s 52 1.278130 6 C px + 61 1.179840 7 C px 15 -1.084688 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.921694D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.454436 1 C s 53 2.333883 6 C py + 15 -2.295153 2 C s 24 -2.028552 3 C s + 33 2.012139 4 C s 8 1.753322 1 C py + 16 1.700713 2 C px 34 -1.683966 4 C px + 62 -1.673170 7 C py 26 -1.503224 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988854D-01 + MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.154482 6 C py 6 1.998636 1 C s + 15 -1.832657 2 C s 8 1.680513 1 C py + 24 -1.660503 3 C s 61 1.668636 7 C px + 34 -1.632745 4 C px 33 1.548593 4 C s + 16 1.480948 2 C px 26 -1.305943 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.117553D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.498248 6 C px 6 -1.313854 1 C s + 33 -1.293809 4 C s 15 1.196088 2 C s + 60 -1.184955 7 C s 7 -1.161905 1 C px + 24 1.158673 3 C s 35 -1.104006 4 C py + 62 1.063180 7 C py 61 0.888083 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 2 0 1012 1012 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.31e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02632569 y = -0.01482565 z = 0.08682532 + + moments of inertia (a.u.) + ------------------ + 2475.079928077101 85.615256498200 67.895430426868 + 85.615256498200 1588.830369208882 -41.753671492953 + 67.895430426868 -41.753671492953 3659.866738435548 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.677276 -0.348526 -0.348526 1.374328 + 1 0 1 0 0.240709 -0.499193 -0.499193 1.239094 + 1 0 0 1 -0.800912 -3.575486 -3.575486 6.350061 + + 2 2 0 0 -51.879939 -399.283954 -399.283954 746.687968 + 2 1 1 0 -6.426003 25.368964 25.368964 -57.163930 + 2 1 0 1 0.574559 19.446945 19.446945 -38.319330 + 2 0 2 0 -44.665662 -659.155378 -659.155378 1273.645095 + 2 0 1 1 -2.786983 -5.845091 -5.845091 8.903199 + 2 0 0 2 -60.416541 -83.428748 -83.428748 106.440954 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-06 hess= 8.8D-07 energy= -648.495691 mode=accept + new step= 1.00 predicted energy= -648.495691 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32719087 -2.30914081 0.20348955 + 2 C 6.0000 1.99183933 -0.87721600 -0.37035291 + 3 C 6.0000 0.89697797 -2.97063388 0.15880163 + 4 C 6.0000 2.06256336 -2.25132393 -0.13501946 + 5 C 6.0000 0.44330669 3.47753835 -0.27585898 + 6 C 6.0000 -0.42509738 -0.92367003 -0.03913970 + 7 C 6.0000 0.76217390 -0.21793207 -0.31970277 + 8 O 8.0000 -2.79958183 -1.00428000 0.33296129 + 9 O 8.0000 0.39669755 1.84349901 1.54264629 + 10 O 8.0000 -1.89711526 0.97477759 -0.32772682 + 11 C 6.0000 -1.79002746 -0.35725441 0.01913441 + 12 C 6.0000 0.52238196 2.12318405 0.35674268 + 13 O 8.0000 0.78671635 1.15653414 -0.63034484 + 14 H 1.0000 -2.83801906 1.24383406 -0.24690700 + 15 H 1.0000 -1.24303525 -2.84291534 0.42768160 + 16 H 1.0000 2.87767578 -0.29655988 -0.59712725 + 17 H 1.0000 0.94375763 -4.03710794 0.34778719 + 18 H 1.0000 3.02260684 -2.75483427 -0.17424421 + 19 H 1.0000 -0.44015408 3.51674225 -0.92132940 + 20 H 1.0000 0.36931460 4.24037295 0.49933703 + 21 H 1.0000 1.31981730 3.66061503 -0.90374411 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.7039055081 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3743283716 1.2390942291 6.3500613300 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495691262532 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618301 -4.363643 0.384539 0.000127 -0.000109 -0.000360 + 2 C 3.764031 -1.657698 -0.699866 0.000177 -0.000048 0.000075 + 3 C 1.695043 -5.613684 0.300092 -0.000130 -0.000036 0.000219 + 4 C 3.897680 -4.254385 -0.255150 -0.000015 0.000015 -0.000066 + 5 C 0.837728 6.571595 -0.521298 0.000044 -0.000032 -0.000217 + 6 C -0.803318 -1.745483 -0.073963 0.000147 0.000028 -0.000090 + 7 C 1.440300 -0.411832 -0.604151 -0.000296 0.000006 -0.000023 + 8 O -5.290443 -1.897814 0.629206 0.000032 0.000074 0.000049 + 9 O 0.749650 3.483708 2.915179 0.000061 -0.000009 -0.000021 + 10 O -3.585028 1.842063 -0.619314 0.000059 0.000245 0.000041 + 11 C -3.382661 -0.675113 0.036159 -0.000126 -0.000261 0.000094 + 12 C 0.987159 4.012236 0.674146 -0.000139 0.000065 0.000204 + 13 O 1.486678 2.185533 -1.191179 0.000117 -0.000026 -0.000012 + 14 H -5.363078 2.350506 -0.466587 -0.000048 -0.000038 -0.000067 + 15 H -2.348996 -5.372331 0.808201 0.000006 0.000050 0.000132 + 16 H 5.438019 -0.560417 -1.128407 -0.000007 -0.000022 -0.000108 + 17 H 1.783443 -7.629028 0.657222 0.000002 0.000043 -0.000062 + 18 H 5.711899 -5.205882 -0.329274 0.000015 0.000042 0.000093 + 19 H -0.831771 6.645679 -1.741060 -0.000006 0.000032 0.000024 + 20 H 0.697903 8.013143 0.943610 -0.000030 -0.000034 0.000057 + 21 H 2.494093 6.917559 -1.707829 0.000010 0.000015 0.000040 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.58 | + ---------------------------------------- + | WALL | 0.07 | 17.58 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -648.49569126 -2.1D-06 0.00021 0.00004 0.00692 0.02750 2321.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39218 -0.00009 + 2 Stretch 1 6 1.40996 0.00003 + 3 Stretch 1 15 1.08349 -0.00000 + 4 Stretch 2 4 1.39591 -0.00004 + 5 Stretch 2 7 1.39617 0.00013 + 6 Stretch 2 16 1.08319 0.00000 + 7 Stretch 3 4 1.40083 0.00004 + 8 Stretch 3 17 1.08410 -0.00005 + 9 Stretch 4 18 1.08478 -0.00001 + 10 Stretch 5 12 1.49690 0.00002 + 11 Stretch 5 19 1.09484 -0.00001 + 12 Stretch 5 20 1.09010 0.00002 + 13 Stretch 5 21 1.09363 -0.00001 + 14 Stretch 6 7 1.40939 -0.00011 + 15 Stretch 6 11 1.47894 0.00009 + 16 Stretch 7 13 1.40935 -0.00000 + 17 Stretch 8 11 1.23949 -0.00005 + 18 Stretch 9 12 1.22490 -0.00002 + 19 Stretch 10 11 1.38061 0.00021 + 20 Stretch 10 14 0.98195 0.00003 + 21 Stretch 12 13 1.40664 0.00010 + 22 Bend 1 3 4 119.63031 -0.00001 + 23 Bend 1 3 17 119.98495 0.00001 + 24 Bend 1 6 7 117.89170 0.00001 + 25 Bend 1 6 11 115.69893 -0.00001 + 26 Bend 2 4 3 119.91227 -0.00000 + 27 Bend 2 4 18 119.71291 -0.00001 + 28 Bend 2 7 6 120.84402 -0.00002 + 29 Bend 2 7 13 115.92458 -0.00000 + 30 Bend 3 1 6 121.49559 0.00005 + 31 Bend 3 1 15 121.05277 -0.00001 + 32 Bend 3 4 18 120.37348 0.00001 + 33 Bend 4 2 7 120.22127 -0.00004 + 34 Bend 4 2 16 121.43643 0.00001 + 35 Bend 4 3 17 120.38447 -0.00000 + 36 Bend 5 12 9 127.61268 0.00002 + 37 Bend 5 12 13 109.58065 -0.00002 + 38 Bend 6 1 15 117.45163 -0.00004 + 39 Bend 6 7 13 123.15406 0.00002 + 40 Bend 6 11 8 124.17751 0.00003 + 41 Bend 6 11 10 115.54364 -0.00002 + 42 Bend 7 2 16 118.34218 0.00002 + 43 Bend 7 6 11 126.40765 -0.00000 + 44 Bend 7 13 12 120.81399 -0.00003 + 45 Bend 8 11 10 120.27009 -0.00001 + 46 Bend 9 12 13 122.80380 -0.00000 + 47 Bend 11 10 14 108.54239 -0.00003 + 48 Bend 12 5 19 108.91569 0.00003 + 49 Bend 12 5 20 109.64577 -0.00006 + 50 Bend 12 5 21 110.59465 0.00001 + 51 Bend 19 5 20 109.84145 -0.00000 + 52 Bend 19 5 21 107.59306 0.00001 + 53 Bend 20 5 21 110.21425 0.00001 + 54 Torsion 1 3 4 2 0.50232 0.00001 + 55 Torsion 1 3 4 18 -179.92028 -0.00001 + 56 Torsion 1 6 7 2 0.74615 -0.00001 + 57 Torsion 1 6 7 13 177.41630 0.00002 + 58 Torsion 1 6 11 8 4.10262 0.00000 + 59 Torsion 1 6 11 10 -174.81961 -0.00001 + 60 Torsion 2 4 3 17 -179.69014 -0.00000 + 61 Torsion 2 7 6 11 -178.75404 -0.00004 + 62 Torsion 2 7 13 12 -112.17368 -0.00000 + 63 Torsion 3 1 6 7 -0.52461 0.00003 + 64 Torsion 3 1 6 11 179.02898 0.00006 + 65 Torsion 3 4 2 7 -0.28216 0.00002 + 66 Torsion 3 4 2 16 179.84307 0.00002 + 67 Torsion 4 2 7 6 -0.35460 -0.00001 + 68 Torsion 4 2 7 13 -177.25515 -0.00004 + 69 Torsion 4 3 1 6 -0.09195 -0.00003 + 70 Torsion 4 3 1 15 179.95048 0.00004 + 71 Torsion 5 12 13 7 -172.88373 -0.00000 + 72 Torsion 6 1 3 17 -179.90027 -0.00002 + 73 Torsion 6 7 2 16 179.52399 -0.00001 + 74 Torsion 6 7 13 12 71.00493 -0.00003 + 75 Torsion 6 11 10 14 -179.55878 -0.00003 + 76 Torsion 7 2 4 18 -179.86238 0.00003 + 77 Torsion 7 6 1 15 179.43443 -0.00003 + 78 Torsion 7 6 11 8 -176.38762 0.00003 + 79 Torsion 7 6 11 10 4.69014 0.00001 + 80 Torsion 7 13 12 9 7.68936 0.00001 + 81 Torsion 8 11 10 14 1.47360 -0.00005 + 82 Torsion 9 12 5 19 -113.45841 0.00000 + 83 Torsion 9 12 5 20 6.76040 -0.00002 + 84 Torsion 9 12 5 21 128.50136 -0.00003 + 85 Torsion 11 6 1 15 -1.01198 -0.00001 + 86 Torsion 11 6 7 13 -2.08388 -0.00001 + 87 Torsion 13 7 2 16 2.62344 -0.00004 + 88 Torsion 13 12 5 19 67.14968 0.00002 + 89 Torsion 13 12 5 20 -172.63151 -0.00000 + 90 Torsion 13 12 5 21 -50.89055 -0.00002 + 91 Torsion 15 1 3 17 0.14215 0.00005 + 92 Torsion 16 2 4 18 0.26286 0.00003 + 93 Torsion 17 3 4 18 -0.11273 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2292.1 + Time prior to 1st pass: 2292.1 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.213D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956169300 -1.43D+03 1.67D-04 2.81D-04 2310.6 + d= 0,ls=0.0,diis 2 -648.4956915522 -7.46D-05 5.60D-05 1.08D-05 2317.1 + d= 0,ls=0.0,diis 3 -648.4956872336 4.32D-06 3.99D-05 5.62D-05 2323.7 + d= 0,ls=0.0,diis 4 -648.4956931855 -5.95D-06 5.36D-06 2.43D-07 2330.4 + d= 0,ls=0.0,diis 5 -648.4956931890 -3.41D-09 2.91D-06 1.84D-07 2336.9 + + + Total DFT energy = -648.495693188954 + One electron energy = -2428.619835420820 + Coulomb energy = 1087.599775235825 + Exchange-Corr. energy = -86.121777428312 + Nuclear repulsion energy = 778.646144424354 + + Numeric. integr. density = 93.999969477775 + + Total iterative time = 44.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019863D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123309D+00 + MO Center= -1.5D+00, 4.8D-01, -3.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.322840 10 O s 83 0.300907 10 O s + 92 0.210888 11 C s 65 0.200529 8 O s + 114 0.192851 13 O s 69 0.184640 8 O s + 110 0.159400 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113998D+00 + MO Center= -3.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324103 13 O s 110 0.288263 13 O s + 74 0.215361 9 O s 78 0.209759 9 O s + 101 0.205388 12 C s 87 -0.172226 10 O s + 83 -0.159546 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040112D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353319 13 O s 74 -0.350567 9 O s + 78 -0.346838 9 O s 110 0.279979 13 O s + 104 -0.216996 12 C pz 73 0.158732 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030215D+00 + MO Center= -2.3D+00, -2.0D-01, 4.8D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377326 8 O s 65 0.351373 8 O s + 87 -0.352135 10 O s 83 -0.297242 10 O s + 94 -0.181429 11 C py 64 -0.160973 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821595D-01 + MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201790 6 C s 2 0.179545 1 C s + 56 0.172663 7 C s 11 0.169346 2 C s + 20 0.166799 3 C s 29 0.167632 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920318D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226297 4 C s 47 -0.221204 6 C s + 20 0.167822 3 C s 33 0.161332 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861346D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195167 1 C s 11 -0.191616 2 C s + 38 0.180786 5 C s 42 0.162311 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513494D-01 + MO Center= 6.3D-01, 7.6D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261566 5 C s 42 0.240245 5 C s + 20 -0.185256 3 C s 11 0.154983 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837519D-01 + MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207775 11 C s 29 0.192682 4 C s + 96 0.171155 11 C s 84 0.167673 10 O px + 85 -0.162544 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471615D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258286 13 O py 20 -0.174197 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138481D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218929 7 C px 85 -0.176944 10 O py + 48 -0.174622 6 C px 11 0.152553 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.914865D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192504 13 O py 85 -0.189949 10 O py + 58 -0.183447 7 C py 94 0.176382 11 C py + 48 0.151473 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.319797D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195286 3 C py 94 0.194491 11 C py + 13 -0.184981 2 C py 85 -0.183701 10 O py + 124 -0.161494 17 H s 6 0.150878 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100751D-01 + MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210578 8 O s 30 0.195327 4 C px + 57 -0.191222 7 C px 111 -0.170913 13 O px + 4 -0.164855 1 C py 12 0.159023 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989316D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286377 12 C py 41 0.217082 5 C pz + 76 0.209686 9 O py 40 -0.199538 5 C py + 105 0.173307 12 C s 78 -0.169146 9 O s + 101 0.168681 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863443D-01 + MO Center= 4.2D-01, -2.3D-01, -5.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203760 4 C px 51 0.164069 6 C s + 97 -0.159457 11 C px 85 -0.158081 10 O py + 126 0.156998 18 H s 102 0.153578 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731595D-01 + MO Center= 4.1D-01, 8.5D-01, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.300769 9 O s 77 0.263962 9 O pz + 113 -0.231633 13 O pz 74 0.156239 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.710628D-01 + MO Center= -9.8D-01, -7.6D-01, 5.3D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.255369 8 O s 84 0.250416 10 O px + 87 0.212101 10 O s 67 -0.193846 8 O py + 66 -0.191838 8 O px 57 0.171659 7 C px + 21 0.161715 3 C px 31 -0.160001 4 C py + 3 -0.154461 1 C px 65 0.154628 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602544D-01 + MO Center= -1.9D-01, 9.6D-01, 5.3D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216841 5 C px 102 0.193939 12 C px + 75 0.165492 9 O px 69 0.158706 8 O s + 86 -0.156995 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.534630D-01 + MO Center= -1.2D+00, 9.9D-02, 2.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.276832 11 C pz 86 0.256619 10 O pz + 68 0.254665 8 O pz 90 0.163577 10 O pz + 99 0.156700 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501608D-01 + MO Center= 5.9D-01, -8.9D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230510 1 C py 12 0.228320 2 C px + 122 0.193357 16 H s 13 0.189000 2 C py + 3 0.175283 1 C px 120 -0.170586 15 H s + 49 -0.168190 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.182684D-01 + MO Center= 5.1D-01, 2.7D+00, 1.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328150 5 C pz 130 0.252999 20 H s + 131 0.206387 20 H s 40 0.201263 5 C py + 132 -0.166591 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089815D-01 + MO Center= 4.6D-01, 3.6D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.271626 9 O pz 113 0.195548 13 O pz + 104 -0.194146 12 C pz 22 0.183610 3 C py + 81 0.152124 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039356D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281683 8 O px 84 0.279874 10 O px + 53 -0.178928 6 C py 85 0.178096 10 O py + 87 0.178782 10 O s 97 0.174936 11 C px + 70 0.170038 8 O px 93 -0.157919 11 C px + 51 -0.154703 6 C s 88 0.151542 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933597D-01 + MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252417 13 O px 39 -0.234865 5 C px + 21 -0.218841 3 C px 30 0.202806 4 C px + 3 0.184429 1 C px 115 0.154459 13 O px + 75 0.150794 9 O px 128 0.151032 19 H s + + Vector 39 Occ=2.000000D+00 E=-3.834746D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216894 4 C py 4 0.199294 1 C py + 22 -0.194121 3 C py 13 -0.167569 2 C py + 23 0.164609 3 C pz 124 0.162934 17 H s + 14 0.161547 2 C pz 125 0.150936 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691842D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290788 9 O px 102 0.196757 12 C px + 79 0.184124 9 O px 57 -0.180373 7 C px + 30 -0.170387 4 C px 3 -0.164853 1 C px + 21 0.159444 3 C px 39 -0.152978 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638580D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272235 13 O pz 117 0.187460 13 O pz + 5 -0.185473 1 C pz 32 -0.185090 4 C pz + 112 -0.170335 13 O py 49 -0.158474 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.251723D-01 + MO Center= -1.7D+00, 1.7D-01, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.421902 10 O pz 68 -0.368774 8 O pz + 90 0.331578 10 O pz 72 -0.260202 8 O pz + 111 0.203227 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.141562D-01 + MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.427795 13 O px 75 -0.343038 9 O px + 115 0.316758 13 O px 79 -0.242408 9 O px + 86 -0.206361 10 O pz 90 -0.151515 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885052D-01 + MO Center= -1.8D+00, -1.7D-01, 3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.436816 8 O py 71 0.288088 8 O py + 66 -0.278275 8 O px 76 -0.268745 9 O py + 51 0.253171 6 C s 85 0.204041 10 O py + 98 0.200188 11 C py 89 0.196051 10 O py + 80 -0.173407 9 O py 87 -0.173921 10 O s + + Vector 45 Occ=2.000000D+00 E=-2.846934D-01 + MO Center= -1.6D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.482808 9 O py 80 0.313814 9 O py + 67 0.235945 8 O py 42 -0.201551 5 C s + 114 0.182413 13 O s 71 0.159956 8 O py + 107 0.153120 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.732153D-01 + MO Center= 3.8D-01, -1.4D+00, -1.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317020 6 C pz 32 -0.288157 4 C pz + 14 -0.234868 2 C pz 54 0.230175 6 C pz + 5 0.227768 1 C pz 68 -0.220282 8 O pz + 36 -0.204727 4 C pz 18 -0.163694 2 C pz + 72 -0.161039 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605440D-01 + MO Center= 7.5D-01, -9.3D-01, -3.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293076 3 C pz 59 -0.288164 7 C pz + 113 0.245710 13 O pz 14 -0.222012 2 C pz + 27 0.212401 3 C pz 117 0.200228 13 O pz + 5 0.195778 1 C pz 63 -0.173915 7 C pz + 18 -0.169263 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.437332D-02 + MO Center= -4.0D-01, -1.0D+00, -7.2D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.326806 11 C pz 36 0.317934 4 C pz + 54 0.276692 6 C pz 32 0.274576 4 C pz + 68 -0.271539 8 O pz 72 -0.261012 8 O pz + 9 -0.251295 1 C pz 99 0.245825 11 C pz + 59 -0.232390 7 C pz 63 -0.230758 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.010602D-02 + MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.378967 2 C pz 9 0.368292 1 C pz + 27 -0.332231 3 C pz 63 -0.298508 7 C pz + 102 0.293645 12 C px 14 0.286098 2 C pz + 5 0.279613 1 C pz 59 -0.280599 7 C pz + 106 0.259004 12 C px 23 -0.249604 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.964544D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.474447 12 C px 106 0.400478 12 C px + 79 -0.336321 9 O px 129 0.334948 19 H s + 75 -0.331657 9 O px 133 -0.255007 21 H s + 27 0.238177 3 C pz 63 0.236406 7 C pz + 15 0.215798 2 C s 9 -0.211411 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.921457D-02 + MO Center= -2.7D-01, -1.2D+00, -1.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448419 4 C pz 95 -0.436949 11 C pz + 99 -0.421764 11 C pz 27 -0.327392 3 C pz + 54 0.326184 6 C pz 18 -0.310351 2 C pz + 32 0.288918 4 C pz 72 0.271043 8 O pz + 50 0.259525 6 C pz 68 0.249636 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.908348D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323151 14 H s 87 -0.823449 10 O s + 96 0.507339 11 C s 52 0.443776 6 C px + 88 0.437974 10 O px 42 -0.381814 5 C s + 129 0.376861 19 H s 60 -0.371997 7 C s + 84 0.273195 10 O px 51 -0.270745 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.470771D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966253 18 H s 123 0.824187 16 H s + 33 -0.804623 4 C s 125 0.736979 17 H s + 24 -0.665552 3 C s 42 0.560199 5 C s + 121 0.499041 15 H s 15 -0.474385 2 C s + 114 0.461039 13 O s 6 -0.438258 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.113954D-01 + MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114275 5 C s 133 -1.073401 21 H s + 131 -0.995058 20 H s 129 -0.855725 19 H s + 105 -0.635007 12 C s 114 0.458103 13 O s + 125 -0.419985 17 H s 123 -0.393007 16 H s + 119 0.367241 14 H s 127 -0.333837 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284016D-01 + MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.025624 17 H s 133 -0.874602 21 H s + 24 -0.713613 3 C s 45 -0.712476 5 C pz + 129 -0.693838 19 H s 114 -0.577755 13 O s + 131 0.535731 20 H s 42 0.516483 5 C s + 26 0.492652 3 C py 127 0.454834 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409550D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.259718 16 H s 24 0.998295 3 C s + 121 -0.949361 15 H s 15 -0.926807 2 C s + 125 -0.831542 17 H s 33 -0.653744 4 C s + 127 0.636259 18 H s 7 -0.590830 1 C px + 6 0.585577 1 C s 16 -0.475132 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509945D-01 + MO Center= 4.5D-01, -8.5D-01, -2.4D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.724722 12 C s 131 -0.565593 20 H s + 33 0.526771 4 C s 54 0.518085 6 C pz + 127 -0.520339 18 H s 9 -0.476995 1 C pz + 44 0.452482 5 C py 121 0.428009 15 H s + 27 0.421475 3 C pz 6 -0.416359 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.582453D-01 + MO Center= 6.7D-01, 1.6D+00, -2.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.302645 20 H s 133 -0.965213 21 H s + 6 -0.684519 1 C s 127 -0.639609 18 H s + 45 -0.634672 5 C pz 121 0.634485 15 H s + 96 0.626150 11 C s 44 -0.611770 5 C py + 43 0.585928 5 C px 15 -0.571024 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673956D-01 + MO Center= 1.8D+00, -2.1D-01, -3.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.458234 18 H s 123 -1.155368 16 H s + 129 0.999421 19 H s 16 0.963108 2 C px + 34 -0.951016 4 C px 33 -0.885500 4 C s + 6 0.854303 1 C s 43 0.777720 5 C px + 125 -0.692414 17 H s 133 -0.661365 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728427D-01 + MO Center= 6.6D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.163784 19 H s 133 -0.937282 21 H s + 43 0.918424 5 C px 123 0.839721 16 H s + 131 -0.727921 20 H s 16 -0.651120 2 C px + 105 0.631978 12 C s 127 -0.616815 18 H s + 44 0.601197 5 C py 125 0.587255 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836472D-01 + MO Center= 5.2D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.432147 15 H s 125 -1.135488 17 H s + 15 -1.053962 2 C s 60 0.984032 7 C s + 105 0.981343 12 C s 24 0.911469 3 C s + 8 0.781606 1 C py 26 -0.780601 3 C py + 7 0.699186 1 C px 35 0.674336 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147122D-01 + MO Center= -9.4D-01, -1.1D-02, -2.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.992967 11 C s 6 1.215545 1 C s + 105 1.103005 12 C s 52 0.875815 6 C px + 33 -0.782352 4 C s 121 -0.781149 15 H s + 51 -0.594185 6 C s 89 0.575556 10 O py + 87 -0.543058 10 O s 25 0.502860 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279439D-01 + MO Center= 5.4D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.969382 12 C s 42 -1.291832 5 C s + 96 -1.012533 11 C s 44 0.998024 5 C py + 24 -0.844041 3 C s 45 -0.712296 5 C pz + 107 0.698660 12 C py 60 -0.634781 7 C s + 51 0.591540 6 C s 15 0.546627 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.408120D-01 + MO Center= 1.3D-01, -7.1D-01, -7.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148996 7 C s 33 -1.041255 4 C s + 16 0.986509 2 C px 51 -0.988903 6 C s + 26 0.941541 3 C py 125 0.831893 17 H s + 62 -0.730710 7 C py 17 -0.680187 2 C py + 98 -0.655349 11 C py 69 -0.595700 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690004D-01 + MO Center= 4.1D-01, 1.2D+00, 8.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.560654 12 C py 42 -1.439321 5 C s + 44 1.014333 5 C py 6 0.740124 1 C s + 53 0.738939 6 C py 78 0.719927 9 O s + 8 0.676680 1 C py 24 0.664926 3 C s + 45 -0.622191 5 C pz 108 -0.606590 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806368D-01 + MO Center= 1.4D-02, -1.2D+00, 4.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985619 4 C s 6 -1.479010 1 C s + 25 -1.410501 3 C px 96 1.121259 11 C s + 17 1.006940 2 C py 34 -0.982154 4 C px + 69 -0.893400 8 O s 97 -0.867932 11 C px + 51 0.790922 6 C s 7 -0.618543 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121734D-01 + MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.286406 3 C s 108 1.537779 12 C pz + 78 -1.343682 9 O s 7 -1.250050 1 C px + 53 1.134035 6 C py 8 1.102150 1 C py + 26 1.005633 3 C py 34 0.919038 4 C px + 35 0.863689 4 C py 60 -0.844429 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157644D-01 + MO Center= 7.6D-01, -1.2D+00, -2.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.502145 2 C s 35 -1.555708 4 C py + 6 1.207846 1 C s 24 -1.185546 3 C s + 97 -1.110239 11 C px 16 -0.991287 2 C px + 61 -0.981806 7 C px 52 -0.936428 6 C px + 51 -0.898443 6 C s 69 -0.869397 8 O s + + Vector 69 Occ=0.000000D+00 E= 3.374374D-01 + MO Center= 3.9D-01, 2.5D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.210632 7 C s 108 1.874370 12 C pz + 51 1.602155 6 C s 8 -1.530025 1 C py + 53 -1.481638 6 C py 78 -1.270610 9 O s + 6 -1.097579 1 C s 24 -1.002731 3 C s + 17 -0.939222 2 C py 116 0.893584 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.596158D-01 + MO Center= -3.5D-01, -6.8D-01, -7.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.904289 6 C s 97 -2.021047 11 C px + 33 -1.671664 4 C s 52 -1.476677 6 C px + 17 -1.438509 2 C py 96 -1.411043 11 C s + 61 1.127911 7 C px 53 0.895857 6 C py + 35 -0.676061 4 C py 69 -0.623650 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.944648D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.268540 1 C s 60 -2.180218 7 C s + 25 1.977850 3 C px 51 1.961144 6 C s + 98 -1.348634 11 C py 35 1.298220 4 C py + 69 -1.288690 8 O s 52 1.278449 6 C px + 61 1.178459 7 C px 15 -1.082778 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.921163D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.452629 1 C s 53 2.336565 6 C py + 15 -2.295474 2 C s 24 -2.026396 3 C s + 33 2.008609 4 C s 8 1.753944 1 C py + 16 1.701354 2 C px 34 -1.684057 4 C px + 62 -1.669664 7 C py 26 -1.502256 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988733D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.150194 6 C py 6 1.997402 1 C s + 15 -1.833868 2 C s 8 1.676411 1 C py + 24 -1.660437 3 C s 61 1.664699 7 C px + 34 -1.629954 4 C px 33 1.547979 4 C s + 16 1.479621 2 C px 26 -1.306214 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.117913D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.497146 6 C px 6 -1.318227 1 C s + 33 -1.296419 4 C s 15 1.199547 2 C s + 60 -1.185187 7 C s 7 -1.162489 1 C px + 24 1.160604 3 C s 35 -1.106100 4 C py + 62 1.061977 7 C py 61 0.885061 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 4 0 2024 2024 + data(b): 2.66e+08 2.10e+06 0.00e+00 1.06e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02629832 y = -0.01503603 z = 0.08636229 + + moments of inertia (a.u.) + ------------------ + 2475.402869344006 84.077232790069 65.636635062090 + 84.077232790069 1589.328063333276 -42.182294230819 + 65.636635062090 -42.182294230819 3661.616191228049 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.674900 -0.350819 -0.350819 1.376539 + 1 0 1 0 0.240122 -0.490492 -0.490492 1.221106 + 1 0 0 1 -0.798034 -3.554112 -3.554112 6.310189 + + 2 2 0 0 -51.884925 -399.533745 -399.533745 747.182565 + 2 1 1 0 -6.443609 24.965014 24.965014 -56.373637 + 2 1 0 1 0.543076 18.852563 18.852563 -37.162051 + 2 0 2 0 -44.675708 -659.363228 -659.363228 1274.050747 + 2 0 1 1 -2.804242 -5.957731 -5.957731 9.111220 + 2 0 0 2 -60.407320 -83.299036 -83.299036 106.190753 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.1D-06 hess= 1.2D-06 energy= -648.495693 mode=accept + new step= 1.00 predicted energy= -648.495693 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32728295 -2.30955937 0.20394407 + 2 C 6.0000 1.99152875 -0.87634302 -0.36791862 + 3 C 6.0000 0.89722544 -2.97047506 0.15928728 + 4 C 6.0000 2.06274258 -2.25045973 -0.13340782 + 5 C 6.0000 0.44412101 3.47792798 -0.27606524 + 6 C 6.0000 -0.42558185 -0.92397940 -0.03897026 + 7 C 6.0000 0.76160596 -0.21771053 -0.31829076 + 8 O 8.0000 -2.80122870 -1.00763912 0.32393188 + 9 O 8.0000 0.40047101 1.84488342 1.54325771 + 10 O 8.0000 -1.89783541 0.97464099 -0.32518363 + 11 C 6.0000 -1.79091683 -0.35856314 0.01631902 + 12 C 6.0000 0.52384650 2.12388492 0.35688864 + 13 O 8.0000 0.78521910 1.15644893 -0.63012133 + 14 H 1.0000 -2.83921520 1.24257074 -0.24653929 + 15 H 1.0000 -1.24335168 -2.84404549 0.42571963 + 16 H 1.0000 2.87711545 -0.29517856 -0.59416556 + 17 H 1.0000 0.94460426 -4.03711590 0.34757102 + 18 H 1.0000 3.02282399 -2.75388981 -0.17258212 + 19 H 1.0000 -0.44784235 3.52128294 -0.90951743 + 20 H 1.0000 0.38454848 4.24231087 0.49885301 + 21 H 1.0000 1.31301053 3.65523722 -0.91592598 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6461444244 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3765390142 1.2211061855 6.3101886750 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495693188954 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618475 -4.364434 0.385398 0.000127 -0.000192 -0.000115 + 2 C 3.763444 -1.656048 -0.695265 0.000063 -0.000094 0.000133 + 3 C 1.695510 -5.613384 0.301009 -0.000117 -0.000031 0.000124 + 4 C 3.898018 -4.252752 -0.252104 0.000052 0.000159 -0.000129 + 5 C 0.839267 6.572331 -0.521688 -0.000006 -0.000066 -0.000160 + 6 C -0.804233 -1.746068 -0.073643 0.000095 0.000197 -0.000121 + 7 C 1.439227 -0.411413 -0.601482 -0.000125 0.000024 -0.000020 + 8 O -5.293555 -1.904162 0.612142 -0.000089 -0.000023 0.000077 + 9 O 0.756780 3.486324 2.916334 0.000060 -0.000020 0.000061 + 10 O -3.586389 1.841804 -0.614508 0.000013 0.000095 0.000075 + 11 C -3.384342 -0.677586 0.030838 0.000093 -0.000018 -0.000041 + 12 C 0.989926 4.013561 0.674422 -0.000146 0.000100 -0.000019 + 13 O 1.483849 2.185372 -1.190757 0.000074 -0.000089 0.000044 + 14 H -5.365339 2.348118 -0.465892 -0.000021 -0.000047 -0.000060 + 15 H -2.349594 -5.374467 0.804493 -0.000055 0.000011 0.000070 + 16 H 5.436960 -0.557807 -1.122810 -0.000059 -0.000038 -0.000102 + 17 H 1.785043 -7.629043 0.656814 0.000023 -0.000005 -0.000053 + 18 H 5.712309 -5.204097 -0.326133 -0.000014 0.000011 0.000091 + 19 H -0.846299 6.654260 -1.718739 0.000015 0.000028 0.000049 + 20 H 0.726691 8.016805 0.942695 0.000010 -0.000006 0.000030 + 21 H 2.481230 6.907397 -1.730849 0.000008 0.000006 0.000067 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 17.57 | + ---------------------------------------- + | WALL | 0.07 | 17.57 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -648.49569319 -1.9D-06 0.00014 0.00003 0.00695 0.02880 2398.8 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39220 -0.00008 + 2 Stretch 1 6 1.41014 0.00014 + 3 Stretch 1 15 1.08353 0.00006 + 4 Stretch 2 4 1.39580 -0.00010 + 5 Stretch 2 7 1.39605 0.00003 + 6 Stretch 2 16 1.08315 -0.00005 + 7 Stretch 3 4 1.40090 0.00006 + 8 Stretch 3 17 1.08417 -0.00000 + 9 Stretch 4 18 1.08477 -0.00002 + 10 Stretch 5 12 1.49680 -0.00003 + 11 Stretch 5 19 1.09487 -0.00004 + 12 Stretch 5 20 1.09010 0.00002 + 13 Stretch 5 21 1.09354 -0.00003 + 14 Stretch 6 7 1.40934 -0.00012 + 15 Stretch 6 11 1.47881 0.00001 + 16 Stretch 7 13 1.40929 -0.00006 + 17 Stretch 8 11 1.23962 0.00010 + 18 Stretch 9 12 1.22496 0.00006 + 19 Stretch 10 11 1.38039 0.00004 + 20 Stretch 10 14 0.98192 0.00000 + 21 Stretch 12 13 1.40657 0.00006 + 22 Bend 1 3 4 119.63496 -0.00003 + 23 Bend 1 3 17 119.99465 0.00003 + 24 Bend 1 6 7 117.89319 -0.00001 + 25 Bend 1 6 11 115.69645 -0.00001 + 26 Bend 2 4 3 119.90985 0.00002 + 27 Bend 2 4 18 119.73345 -0.00000 + 28 Bend 2 7 6 120.84694 0.00000 + 29 Bend 2 7 13 115.93761 -0.00001 + 30 Bend 3 1 6 121.48293 -0.00002 + 31 Bend 3 1 15 121.06450 0.00003 + 32 Bend 3 4 18 120.35547 -0.00002 + 33 Bend 4 2 7 120.22702 0.00003 + 34 Bend 4 2 16 121.43941 -0.00001 + 35 Bend 4 3 17 120.37015 -0.00000 + 36 Bend 5 12 9 127.60561 0.00001 + 37 Bend 5 12 13 109.59454 0.00001 + 38 Bend 6 1 15 117.45247 -0.00001 + 39 Bend 6 7 13 123.13454 0.00001 + 40 Bend 6 11 8 124.16340 0.00000 + 41 Bend 6 11 10 115.56504 0.00002 + 42 Bend 7 2 16 118.33333 -0.00002 + 43 Bend 7 6 11 126.40812 0.00001 + 44 Bend 7 13 12 120.81523 -0.00000 + 45 Bend 8 11 10 120.26321 -0.00002 + 46 Bend 9 12 13 122.79716 -0.00001 + 47 Bend 11 10 14 108.54067 -0.00003 + 48 Bend 12 5 19 108.89724 0.00003 + 49 Bend 12 5 20 109.67167 -0.00003 + 50 Bend 12 5 21 110.59681 -0.00001 + 51 Bend 19 5 20 109.81561 -0.00000 + 52 Bend 19 5 21 107.59933 0.00002 + 53 Bend 20 5 21 110.22299 -0.00000 + 54 Torsion 1 3 4 2 0.48893 0.00000 + 55 Torsion 1 3 4 18 -179.91512 -0.00001 + 56 Torsion 1 6 7 2 0.76498 -0.00000 + 57 Torsion 1 6 7 13 177.35971 0.00001 + 58 Torsion 1 6 11 8 3.86376 0.00000 + 59 Torsion 1 6 11 10 -175.08388 -0.00001 + 60 Torsion 2 4 3 17 -179.69344 -0.00000 + 61 Torsion 2 7 6 11 -178.66482 -0.00001 + 62 Torsion 2 7 13 12 -111.98138 0.00000 + 63 Torsion 3 1 6 7 -0.58997 0.00001 + 64 Torsion 3 1 6 11 178.90077 0.00002 + 65 Torsion 3 4 2 7 -0.31445 0.00000 + 66 Torsion 3 4 2 16 179.86608 0.00002 + 67 Torsion 4 2 7 6 -0.32533 -0.00001 + 68 Torsion 4 2 7 13 -177.15463 -0.00002 + 69 Torsion 4 3 1 6 -0.02870 -0.00001 + 70 Torsion 4 3 1 15 179.85278 0.00001 + 71 Torsion 5 12 13 7 -172.93710 -0.00002 + 72 Torsion 6 1 3 17 -179.84703 -0.00000 + 73 Torsion 6 7 2 16 179.49968 -0.00002 + 74 Torsion 6 7 13 12 71.26949 -0.00001 + 75 Torsion 6 11 10 14 -179.54056 -0.00003 + 76 Torsion 7 2 4 18 -179.91293 0.00002 + 77 Torsion 7 6 1 15 179.52444 -0.00002 + 78 Torsion 7 6 11 8 -176.69551 0.00002 + 79 Torsion 7 6 11 10 4.35686 0.00001 + 80 Torsion 7 13 12 9 7.61889 0.00001 + 81 Torsion 8 11 10 14 1.46760 -0.00004 + 82 Torsion 9 12 5 19 -112.73483 -0.00000 + 83 Torsion 9 12 5 20 7.45674 -0.00001 + 84 Torsion 9 12 5 21 129.22723 -0.00004 + 85 Torsion 11 6 1 15 -0.98482 -0.00000 + 86 Torsion 11 6 7 13 -2.07009 -0.00000 + 87 Torsion 13 7 2 16 2.67038 -0.00003 + 88 Torsion 13 12 5 19 67.85510 0.00003 + 89 Torsion 13 12 5 20 -171.95332 0.00002 + 90 Torsion 13 12 5 21 -50.18283 -0.00001 + 91 Torsion 15 1 3 17 0.03444 0.00002 + 92 Torsion 16 2 4 18 0.26759 0.00003 + 93 Torsion 17 3 4 18 -0.09749 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2369.1 + Time prior to 1st pass: 2369.1 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.212D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956596938 -1.43D+03 1.16D-04 1.26D-04 2387.6 + d= 0,ls=0.0,diis 2 -648.4956936620 -3.40D-05 1.56D-05 1.37D-06 2394.1 + d= 0,ls=0.0,diis 3 -648.4956939991 -3.37D-07 6.51D-06 2.96D-07 2400.6 + + + Total DFT energy = -648.495693999112 + One electron energy = -2428.563568197009 + Coulomb energy = 1087.571303789074 + Exchange-Corr. energy = -86.121812812835 + Nuclear repulsion energy = 778.618383221657 + + Numeric. integr. density = 93.999968661067 + + Total iterative time = 31.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019860D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123359D+00 + MO Center= -1.5D+00, 4.7D-01, -3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323585 10 O s 83 0.301586 10 O s + 92 0.211360 11 C s 65 0.200940 8 O s + 114 0.191606 13 O s 69 0.184960 8 O s + 110 0.158301 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.114006D+00 + MO Center= -2.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324828 13 O s 110 0.288880 13 O s + 74 0.215766 9 O s 78 0.210162 9 O s + 101 0.205826 12 C s 87 -0.171004 10 O s + 83 -0.158396 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040082D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353253 13 O s 74 -0.350557 9 O s + 78 -0.346813 9 O s 110 0.279933 13 O s + 104 -0.217067 12 C pz 73 0.158728 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030273D+00 + MO Center= -2.3D+00, -2.0D-01, 4.6D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377305 8 O s 65 0.351365 8 O s + 87 -0.352052 10 O s 83 -0.297177 10 O s + 94 -0.181689 11 C py 64 -0.160971 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821701D-01 + MO Center= 6.8D-01, -1.4D+00, -8.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201892 6 C s 2 0.179623 1 C s + 56 0.172678 7 C s 11 0.169258 2 C s + 20 0.166765 3 C s 29 0.167524 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920347D-01 + MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226484 4 C s 47 -0.221490 6 C s + 20 0.167687 3 C s 33 0.161502 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861392D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195115 1 C s 11 -0.191404 2 C s + 38 0.181043 5 C s 42 0.162520 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513354D-01 + MO Center= 6.3D-01, 7.6D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261615 5 C s 42 0.240271 5 C s + 20 -0.185182 3 C s 11 0.154963 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837750D-01 + MO Center= -2.0D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207884 11 C s 29 0.192678 4 C s + 96 0.171228 11 C s 84 0.167790 10 O px + 85 -0.162900 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471759D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258360 13 O py 20 -0.174249 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138564D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.219004 7 C px 85 -0.177428 10 O py + 48 -0.174225 6 C px 11 0.152594 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915129D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192759 13 O py 85 -0.189833 10 O py + 58 -0.183630 7 C py 94 0.176325 11 C py + 48 0.151930 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320104D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195179 3 C py 94 0.194627 11 C py + 13 -0.184976 2 C py 85 -0.183853 10 O py + 124 -0.161459 17 H s 6 0.151019 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100733D-01 + MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210809 8 O s 30 0.195164 4 C px + 57 -0.191132 7 C px 111 -0.170876 13 O px + 4 -0.164937 1 C py 12 0.158889 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.989014D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286592 12 C py 41 0.217233 5 C pz + 76 0.209645 9 O py 40 -0.199433 5 C py + 105 0.173310 12 C s 78 -0.168979 9 O s + 101 0.168638 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863577D-01 + MO Center= 4.2D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203881 4 C px 51 0.164374 6 C s + 97 -0.159499 11 C px 85 -0.158066 10 O py + 126 0.157111 18 H s 102 0.153258 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731684D-01 + MO Center= 4.2D-01, 8.4D-01, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.300000 9 O s 77 0.263149 9 O pz + 113 -0.231699 13 O pz 74 0.155776 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.710784D-01 + MO Center= -9.8D-01, -7.6D-01, 6.5D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.255576 8 O s 84 0.249723 10 O px + 87 0.211531 10 O s 66 -0.192904 8 O px + 67 -0.193807 8 O py 57 0.170287 7 C px + 21 0.161434 3 C px 31 -0.160919 4 C py + 3 -0.154362 1 C px 65 0.154918 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602301D-01 + MO Center= -2.0D-01, 9.7D-01, 5.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216477 5 C px 102 0.194135 12 C px + 75 0.165454 9 O px 69 0.158576 8 O s + 86 -0.157332 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.535229D-01 + MO Center= -1.2D+00, 9.9D-02, 2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.276917 11 C pz 86 0.256740 10 O pz + 68 0.254240 8 O pz 90 0.163623 10 O pz + 99 0.156644 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501853D-01 + MO Center= 5.9D-01, -8.9D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230791 1 C py 12 0.228163 2 C px + 122 0.193272 16 H s 13 0.189217 2 C py + 3 0.175188 1 C px 120 -0.170551 15 H s + 49 -0.168432 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.182547D-01 + MO Center= 5.1D-01, 2.7D+00, 1.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328277 5 C pz 130 0.252810 20 H s + 131 0.206243 20 H s 40 0.201734 5 C py + 132 -0.167147 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089793D-01 + MO Center= 4.6D-01, 3.4D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.271981 9 O pz 104 -0.194442 12 C pz + 113 0.195141 13 O pz 22 0.183347 3 C py + 81 0.152324 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039378D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281379 8 O px 84 0.279980 10 O px + 53 -0.179040 6 C py 85 0.178132 10 O py + 87 0.178661 10 O s 97 0.174705 11 C px + 70 0.169862 8 O px 93 -0.157965 11 C px + 51 -0.154154 6 C s 88 0.151660 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933470D-01 + MO Center= 7.2D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252265 13 O px 39 -0.235340 5 C px + 21 -0.219022 3 C px 30 0.202808 4 C px + 3 0.184690 1 C px 115 0.154385 13 O px + 128 0.151226 19 H s 75 0.150292 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.834622D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216902 4 C py 4 0.198760 1 C py + 22 -0.194093 3 C py 13 -0.167772 2 C py + 23 0.164717 3 C pz 124 0.162778 17 H s + 14 0.161591 2 C pz 125 0.150790 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691676D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290889 9 O px 102 0.196837 12 C px + 79 0.184167 9 O px 57 -0.180508 7 C px + 30 -0.170304 4 C px 3 -0.164737 1 C px + 21 0.159492 3 C px 39 -0.153237 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638643D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272466 13 O pz 117 0.187638 13 O pz + 5 -0.185292 1 C pz 32 -0.184891 4 C pz + 112 -0.170306 13 O py 49 -0.158502 6 C py + + Vector 42 Occ=2.000000D+00 E=-3.252151D-01 + MO Center= -1.7D+00, 1.7D-01, -5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.423137 10 O pz 68 -0.369414 8 O pz + 90 0.332534 10 O pz 72 -0.260650 8 O pz + 111 0.201858 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.140859D-01 + MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.428922 13 O px 75 -0.343425 9 O px + 115 0.317631 13 O px 79 -0.242747 9 O px + 86 -0.205134 10 O pz 90 -0.150532 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885103D-01 + MO Center= -1.8D+00, -1.8D-01, 3.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.437724 8 O py 71 0.288710 8 O py + 66 -0.278959 8 O px 76 -0.266813 9 O py + 51 0.253552 6 C s 85 0.204716 10 O py + 98 0.200711 11 C py 89 0.196685 10 O py + 87 -0.174333 10 O s 70 -0.172676 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.846642D-01 + MO Center= -1.5D-01, 9.7D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.483925 9 O py 80 0.314507 9 O py + 67 0.234491 8 O py 42 -0.201791 5 C s + 114 0.183185 13 O s 71 0.158932 8 O py + 107 0.153559 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.732493D-01 + MO Center= 3.8D-01, -1.4D+00, -1.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317125 6 C pz 32 -0.288445 4 C pz + 14 -0.235205 2 C pz 54 0.230428 6 C pz + 5 0.227934 1 C pz 68 -0.220378 8 O pz + 36 -0.204944 4 C pz 18 -0.163947 2 C pz + 72 -0.161154 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605720D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293041 3 C pz 59 -0.288147 7 C pz + 113 0.245760 13 O pz 14 -0.221959 2 C pz + 27 0.212325 3 C pz 117 0.200310 13 O pz + 5 0.195795 1 C pz 63 -0.173982 7 C pz + 18 -0.169119 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.439333D-02 + MO Center= -4.0D-01, -1.0D+00, -7.9D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327212 11 C pz 36 0.318047 4 C pz + 54 0.277113 6 C pz 32 0.274707 4 C pz + 68 -0.271916 8 O pz 72 -0.261419 8 O pz + 9 -0.251445 1 C pz 99 0.245905 11 C pz + 59 -0.232320 7 C pz 63 -0.230491 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.008659D-02 + MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.379332 2 C pz 9 0.368719 1 C pz + 27 -0.332984 3 C pz 63 -0.299282 7 C pz + 102 0.292572 12 C px 14 0.286366 2 C pz + 5 0.279873 1 C pz 59 -0.281219 7 C pz + 106 0.258030 12 C px 23 -0.250140 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.963728D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.475372 12 C px 106 0.401360 12 C px + 79 -0.337032 9 O px 129 0.336064 19 H s + 75 -0.332286 9 O px 133 -0.254032 21 H s + 27 0.237426 3 C pz 63 0.235464 7 C pz + 15 0.215727 2 C s 9 -0.210864 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.922904D-02 + MO Center= -2.7D-01, -1.2D+00, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448765 4 C pz 95 -0.437819 11 C pz + 99 -0.422577 11 C pz 27 -0.327503 3 C pz + 54 0.325543 6 C pz 18 -0.310448 2 C pz + 32 0.289077 4 C pz 72 0.271492 8 O pz + 50 0.259565 6 C pz 68 0.250009 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.900286D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323291 14 H s 87 -0.823574 10 O s + 96 0.507313 11 C s 52 0.444083 6 C px + 88 0.437861 10 O px 42 -0.382328 5 C s + 129 0.377660 19 H s 60 -0.372335 7 C s + 84 0.273141 10 O px 51 -0.270694 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.469437D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966178 18 H s 123 0.824557 16 H s + 33 -0.804679 4 C s 125 0.737184 17 H s + 24 -0.665484 3 C s 42 0.559525 5 C s + 121 0.499076 15 H s 15 -0.474490 2 C s + 114 0.460785 13 O s 6 -0.438348 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.114374D-01 + MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.114198 5 C s 133 -1.071412 21 H s + 131 -0.996298 20 H s 129 -0.856430 19 H s + 105 -0.634688 12 C s 114 0.458262 13 O s + 125 -0.420298 17 H s 123 -0.392360 16 H s + 119 0.367665 14 H s 127 -0.333941 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284129D-01 + MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.026356 17 H s 133 -0.876534 21 H s + 24 -0.715666 3 C s 45 -0.712387 5 C pz + 129 -0.691140 19 H s 114 -0.576844 13 O s + 131 0.534072 20 H s 42 0.516647 5 C s + 26 0.492453 3 C py 127 0.453961 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409707D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.258902 16 H s 24 0.997517 3 C s + 121 -0.950105 15 H s 15 -0.926688 2 C s + 125 -0.830136 17 H s 33 -0.654967 4 C s + 127 0.638518 18 H s 7 -0.590942 1 C px + 6 0.587460 1 C s 16 -0.475091 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509836D-01 + MO Center= 4.4D-01, -8.7D-01, -2.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.722075 12 C s 131 -0.553842 20 H s + 33 0.526488 4 C s 54 0.519163 6 C pz + 127 -0.518894 18 H s 9 -0.478051 1 C pz + 44 0.447343 5 C py 121 0.428420 15 H s + 27 0.423382 3 C pz 6 -0.414714 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.582087D-01 + MO Center= 6.7D-01, 1.6D+00, -2.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.303272 20 H s 133 -0.972843 21 H s + 6 -0.679057 1 C s 45 -0.638359 5 C pz + 127 -0.632901 18 H s 121 0.629451 15 H s + 96 0.624845 11 C s 44 -0.613549 5 C py + 43 0.587353 5 C px 15 -0.569803 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673636D-01 + MO Center= 1.8D+00, -2.4D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.464214 18 H s 123 -1.161590 16 H s + 129 0.992086 19 H s 16 0.966368 2 C px + 34 -0.954696 4 C px 33 -0.890199 4 C s + 6 0.859325 1 C s 43 0.771058 5 C px + 125 -0.694060 17 H s 133 -0.652371 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728626D-01 + MO Center= 6.5D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.168254 19 H s 133 -0.935837 21 H s + 43 0.922103 5 C px 123 0.830466 16 H s + 131 -0.735515 20 H s 16 -0.644586 2 C px + 105 0.633296 12 C s 127 -0.608113 18 H s + 44 0.603542 5 C py 125 0.585260 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836640D-01 + MO Center= 3.2D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.434147 15 H s 125 -1.135145 17 H s + 15 -1.054017 2 C s 60 0.986024 7 C s + 105 0.979104 12 C s 24 0.911647 3 C s + 8 0.782590 1 C py 26 -0.780388 3 C py + 7 0.700035 1 C px 35 0.674586 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147686D-01 + MO Center= -9.4D-01, -1.0D-02, -2.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.995182 11 C s 6 1.215946 1 C s + 105 1.101665 12 C s 52 0.875421 6 C px + 33 -0.783836 4 C s 121 -0.779457 15 H s + 51 -0.596267 6 C s 89 0.576374 10 O py + 87 -0.543454 10 O s 25 0.503688 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279549D-01 + MO Center= 5.6D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.973006 12 C s 42 -1.293730 5 C s + 96 -1.009374 11 C s 44 0.999591 5 C py + 24 -0.842883 3 C s 45 -0.713608 5 C pz + 107 0.699769 12 C py 60 -0.631200 7 C s + 51 0.588073 6 C s 15 0.546775 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407593D-01 + MO Center= 1.3D-01, -7.2D-01, -7.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.149737 7 C s 33 -1.040806 4 C s + 16 0.986940 2 C px 51 -0.989489 6 C s + 26 0.942238 3 C py 125 0.832432 17 H s + 62 -0.730908 7 C py 17 -0.679742 2 C py + 98 -0.657220 11 C py 69 -0.596838 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690262D-01 + MO Center= 4.1D-01, 1.2D+00, 8.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.560300 12 C py 42 -1.439327 5 C s + 44 1.013926 5 C py 6 0.740328 1 C s + 53 0.739712 6 C py 78 0.720582 9 O s + 8 0.676570 1 C py 24 0.667585 3 C s + 45 -0.622384 5 C pz 108 -0.607742 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806421D-01 + MO Center= 1.4D-02, -1.2D+00, 4.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.985041 4 C s 6 -1.478307 1 C s + 25 -1.410020 3 C px 96 1.121495 11 C s + 17 1.006771 2 C py 34 -0.981566 4 C px + 69 -0.893279 8 O s 97 -0.868036 11 C px + 51 0.792006 6 C s 7 -0.619228 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121446D-01 + MO Center= 6.0D-01, -3.5D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.299864 3 C s 108 1.528805 12 C pz + 78 -1.335879 9 O s 7 -1.260053 1 C px + 53 1.126858 6 C py 8 1.092958 1 C py + 26 1.012518 3 C py 34 0.920142 4 C px + 35 0.881680 4 C py 60 -0.839418 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.158149D-01 + MO Center= 7.4D-01, -1.1D+00, -1.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.494469 2 C s 35 -1.545855 4 C py + 6 1.210466 1 C s 24 -1.155671 3 C s + 97 -1.120521 11 C px 16 -0.994489 2 C px + 61 -0.980880 7 C px 52 -0.938915 6 C px + 51 -0.906473 6 C s 8 0.877353 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.374328D-01 + MO Center= 4.0D-01, 2.6D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.211186 7 C s 108 1.878116 12 C pz + 51 1.598291 6 C s 8 -1.527067 1 C py + 53 -1.480088 6 C py 78 -1.273427 9 O s + 6 -1.095604 1 C s 24 -1.004470 3 C s + 17 -0.939374 2 C py 116 0.894204 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.596105D-01 + MO Center= -3.5D-01, -6.8D-01, -7.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.905533 6 C s 97 -2.018992 11 C px + 33 -1.670819 4 C s 52 -1.475434 6 C px + 17 -1.438137 2 C py 96 -1.410816 11 C s + 61 1.128987 7 C px 53 0.893203 6 C py + 35 -0.674679 4 C py 69 -0.621817 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.943945D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.269670 1 C s 60 -2.179396 7 C s + 25 1.977865 3 C px 51 1.960556 6 C s + 98 -1.350919 11 C py 35 1.296569 4 C py + 69 -1.289490 8 O s 52 1.277609 6 C px + 61 1.178954 7 C px 15 -1.081291 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.920920D-01 + MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.445544 1 C s 53 2.332919 6 C py + 15 -2.288633 2 C s 24 -2.018767 3 C s + 33 2.001015 4 C s 8 1.750626 1 C py + 16 1.696855 2 C px 34 -1.679327 4 C px + 62 -1.662920 7 C py 26 -1.497047 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988794D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.156200 6 C py 6 2.007450 1 C s + 15 -1.843794 2 C s 8 1.681041 1 C py + 24 -1.668735 3 C s 61 1.665798 7 C px + 34 -1.635078 4 C px 33 1.556857 4 C s + 16 1.485394 2 C px 26 -1.312489 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.118686D-01 + MO Center= 2.3D-01, 2.3D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.498855 6 C px 6 -1.319197 1 C s + 33 -1.296572 4 C s 15 1.199297 2 C s + 60 -1.186910 7 C s 7 -1.164039 1 C px + 24 1.160641 3 C s 35 -1.109156 4 C py + 62 1.060895 7 C py 61 0.887402 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 2 0 1012 1012 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.31e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02588953 y = -0.01504731 z = 0.08619944 + + moments of inertia (a.u.) + ------------------ + 2475.625226562214 83.173552291833 64.133694106391 + 83.173552291833 1589.463190159023 -42.629261795551 + 64.133694106391 -42.629261795551 3662.785364906389 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.673772 -0.368540 -0.368540 1.410852 + 1 0 1 0 0.239261 -0.490437 -0.490437 1.220134 + 1 0 0 1 -0.795486 -3.545702 -3.545702 6.295918 + + 2 2 0 0 -51.887863 -399.666774 -399.666774 747.445685 + 2 1 1 0 -6.464028 24.735610 24.735610 -55.935249 + 2 1 0 1 0.510260 18.454311 18.454311 -36.398362 + 2 0 2 0 -44.682493 -659.527251 -659.527251 1274.372010 + 2 0 1 1 -2.816192 -6.073653 -6.073653 9.331114 + 2 0 0 2 -60.401283 -83.188210 -83.188210 105.975136 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-1.4D-06 hess= 5.9D-07 energy= -648.495694 mode=accept + new step= 1.00 predicted energy= -648.495694 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32749367 -2.30971307 0.20387532 + 2 C 6.0000 1.99162130 -0.87591793 -0.36592389 + 3 C 6.0000 0.89713749 -2.97051036 0.15911422 + 4 C 6.0000 2.06284541 -2.25030050 -0.13230984 + 5 C 6.0000 0.44378243 3.47792232 -0.27669086 + 6 C 6.0000 -0.42583068 -0.92420779 -0.03874804 + 7 C 6.0000 0.76150684 -0.21767288 -0.31703655 + 8 O 8.0000 -2.80235100 -1.00948035 0.31729953 + 9 O 8.0000 0.40431843 1.84606933 1.54373446 + 10 O 8.0000 -1.89744311 0.97526347 -0.32190874 + 11 C 6.0000 -1.79137330 -0.35914347 0.01478241 + 12 C 6.0000 0.52534095 2.12435827 0.35699648 + 13 O 8.0000 0.78451834 1.15634262 -0.62994296 + 14 H 1.0000 -2.83882708 1.24337451 -0.24391137 + 15 H 1.0000 -1.24361579 -2.84477638 0.42360883 + 16 H 1.0000 2.87735394 -0.29442557 -0.59108502 + 17 H 1.0000 0.94447239 -4.03731590 0.34661366 + 18 H 1.0000 3.02290507 -2.75386064 -0.17164231 + 19 H 1.0000 -0.45211437 3.52166553 -0.90464382 + 20 H 1.0000 0.39018829 4.24346262 0.49747661 + 21 H 1.0000 1.30866620 3.65309506 -0.92257388 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6183832217 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4108516345 1.2201343263 6.2959178259 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495693999112 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618873 -4.364725 0.385268 0.000032 -0.000068 0.000044 + 2 C 3.763619 -1.655245 -0.691496 0.000014 -0.000007 0.000116 + 3 C 1.695344 -5.613451 0.300682 -0.000151 -0.000024 0.000054 + 4 C 3.898213 -4.252451 -0.250029 0.000081 0.000090 -0.000121 + 5 C 0.838627 6.572320 -0.522870 -0.000044 -0.000059 -0.000034 + 6 C -0.804703 -1.746499 -0.073223 0.000066 0.000097 -0.000101 + 7 C 1.439039 -0.411342 -0.599112 -0.000118 -0.000016 0.000025 + 8 O -5.295676 -1.907641 0.599609 -0.000023 -0.000006 0.000032 + 9 O 0.764051 3.488565 2.917235 0.000048 -0.000004 -0.000014 + 10 O -3.585648 1.842981 -0.608319 0.000013 -0.000001 0.000069 + 11 C -3.385205 -0.678683 0.027935 0.000071 0.000021 -0.000041 + 12 C 0.992750 4.014455 0.674626 -0.000108 0.000062 -0.000017 + 13 O 1.482525 2.185171 -1.190420 0.000032 -0.000047 0.000034 + 14 H -5.364605 2.349637 -0.460926 -0.000016 -0.000015 -0.000041 + 15 H -2.350093 -5.375848 0.800505 0.000001 0.000016 -0.000001 + 16 H 5.437411 -0.556384 -1.116989 -0.000007 -0.000006 -0.000088 + 17 H 1.784794 -7.629421 0.655005 0.000031 -0.000023 -0.000043 + 18 H 5.712462 -5.204042 -0.324357 0.000018 -0.000027 0.000071 + 19 H -0.854372 6.654983 -1.709529 0.000020 0.000012 0.000020 + 20 H 0.737349 8.018982 0.940094 0.000027 0.000004 0.000003 + 21 H 2.473021 6.903349 -1.743412 0.000013 0.000002 0.000033 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.58 | + ---------------------------------------- + | WALL | 0.07 | 17.58 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -648.49569400 -8.1D-07 0.00011 0.00002 0.00384 0.01254 2463.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39226 -0.00004 + 2 Stretch 1 6 1.41002 0.00006 + 3 Stretch 1 15 1.08345 -0.00001 + 4 Stretch 2 4 1.39591 -0.00002 + 5 Stretch 2 7 1.39601 0.00003 + 6 Stretch 2 16 1.08321 0.00001 + 7 Stretch 3 4 1.40089 0.00008 + 8 Stretch 3 17 1.08419 0.00002 + 9 Stretch 4 18 1.08482 0.00003 + 10 Stretch 5 12 1.49678 -0.00005 + 11 Stretch 5 19 1.09493 -0.00003 + 12 Stretch 5 20 1.09007 0.00000 + 13 Stretch 5 21 1.09356 -0.00001 + 14 Stretch 6 7 1.40940 -0.00011 + 15 Stretch 6 11 1.47881 -0.00004 + 16 Stretch 7 13 1.40938 -0.00003 + 17 Stretch 8 11 1.23957 0.00003 + 18 Stretch 9 12 1.22492 -0.00002 + 19 Stretch 10 11 1.38031 -0.00002 + 20 Stretch 10 14 0.98192 0.00001 + 21 Stretch 12 13 1.40651 0.00001 + 22 Bend 1 3 4 119.64419 -0.00002 + 23 Bend 1 3 17 119.99041 0.00003 + 24 Bend 1 6 7 117.89213 0.00003 + 25 Bend 1 6 11 115.69851 -0.00001 + 26 Bend 2 4 3 119.90309 -0.00002 + 27 Bend 2 4 18 119.74332 0.00003 + 28 Bend 2 7 6 120.85516 0.00002 + 29 Bend 2 7 13 115.94595 -0.00001 + 30 Bend 3 1 6 121.47883 -0.00001 + 31 Bend 3 1 15 121.05663 0.00001 + 32 Bend 3 4 18 120.35253 -0.00001 + 33 Bend 4 2 7 120.22144 0.00000 + 34 Bend 4 2 16 121.44010 0.00000 + 35 Bend 4 3 17 120.36519 -0.00001 + 36 Bend 5 12 9 127.60662 0.00001 + 37 Bend 5 12 13 109.59402 0.00001 + 38 Bend 6 1 15 117.46413 -0.00000 + 39 Bend 6 7 13 123.11457 -0.00001 + 40 Bend 6 11 8 124.15842 -0.00000 + 41 Bend 6 11 10 115.56475 0.00001 + 42 Bend 7 2 16 118.33819 -0.00000 + 43 Bend 7 6 11 126.40677 -0.00002 + 44 Bend 7 13 12 120.80859 0.00001 + 45 Bend 8 11 10 120.26874 -0.00001 + 46 Bend 9 12 13 122.79699 -0.00001 + 47 Bend 11 10 14 108.55795 -0.00001 + 48 Bend 12 5 19 108.87582 0.00002 + 49 Bend 12 5 20 109.69980 -0.00000 + 50 Bend 12 5 21 110.59835 -0.00001 + 51 Bend 19 5 20 109.81720 0.00000 + 52 Bend 19 5 21 107.57746 0.00001 + 53 Bend 20 5 21 110.23360 -0.00001 + 54 Torsion 1 3 4 2 0.46862 -0.00000 + 55 Torsion 1 3 4 18 -179.90623 -0.00001 + 56 Torsion 1 6 7 2 0.76300 0.00000 + 57 Torsion 1 6 7 13 177.28699 0.00000 + 58 Torsion 1 6 11 8 3.66130 -0.00000 + 59 Torsion 1 6 11 10 -175.30300 -0.00001 + 60 Torsion 2 4 3 17 -179.69833 -0.00001 + 61 Torsion 2 7 6 11 -178.62295 -0.00000 + 62 Torsion 2 7 13 12 -111.84480 -0.00000 + 63 Torsion 3 1 6 7 -0.63012 -0.00000 + 64 Torsion 3 1 6 11 178.82143 -0.00000 + 65 Torsion 3 4 2 7 -0.33556 -0.00000 + 66 Torsion 3 4 2 16 179.85835 0.00002 + 67 Torsion 4 2 7 6 -0.29298 0.00000 + 68 Torsion 4 2 7 13 -177.05546 0.00000 + 69 Torsion 4 3 1 6 0.02292 0.00000 + 70 Torsion 4 3 1 15 179.78410 -0.00000 + 71 Torsion 5 12 13 7 -172.91662 -0.00002 + 72 Torsion 6 1 3 17 -179.81077 0.00001 + 73 Torsion 6 7 2 16 179.51906 -0.00002 + 74 Torsion 6 7 13 12 71.47354 -0.00000 + 75 Torsion 6 11 10 14 -179.46860 -0.00002 + 76 Torsion 7 2 4 18 -179.96301 0.00001 + 77 Torsion 7 6 1 15 179.60045 -0.00000 + 78 Torsion 7 6 11 8 -176.94100 0.00000 + 79 Torsion 7 6 11 10 4.09471 -0.00000 + 80 Torsion 7 13 12 9 7.60565 0.00001 + 81 Torsion 8 11 10 14 1.52370 -0.00002 + 82 Torsion 9 12 5 19 -112.46521 -0.00001 + 83 Torsion 9 12 5 20 7.73217 -0.00000 + 84 Torsion 9 12 5 21 129.53564 -0.00002 + 85 Torsion 11 6 1 15 -0.94800 0.00000 + 86 Torsion 11 6 7 13 -2.09896 -0.00000 + 87 Torsion 13 7 2 16 2.75658 -0.00002 + 88 Torsion 13 12 5 19 68.08895 0.00001 + 89 Torsion 13 12 5 20 -171.71366 0.00002 + 90 Torsion 13 12 5 21 -49.91020 0.00000 + 91 Torsion 15 1 3 17 -0.04958 0.00001 + 92 Torsion 16 2 4 18 0.23089 0.00003 + 93 Torsion 17 3 4 18 -0.07317 -0.00002 + + + NWChem DFT Module + ----------------- + + + aspirin + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 21 + No. of electrons : 94 + Alpha electrons : 47 + Beta electrons : 47 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 133 + number of shells: 81 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 14.0 434 + O 0.60 49 13.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 997 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +aspirin + + Time after variat. SCF: 2432.7 + Time prior to 1st pass: 2432.7 + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12908 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.961D+06 #integrals = 2.212D+07 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./molecule.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 156 Max. recs in file = 66267 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.18 11178188 + Stack Space remaining (MW): 13.11 13105847 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -648.4956935965 -1.43D+03 2.36D-05 3.02D-06 2451.3 + d= 0,ls=0.0,diis 2 -648.4956941087 -5.12D-07 1.53D-05 2.11D-06 2457.8 + d= 0,ls=0.0,diis 3 -648.4956941550 -4.63D-08 7.94D-06 1.84D-06 2464.4 + + + Total DFT energy = -648.495694155010 + One electron energy = -2428.546186573810 + Coulomb energy = 1087.564050343031 + Exchange-Corr. energy = -86.121625395594 + Nuclear repulsion energy = 778.608067471363 + + Numeric. integr. density = 93.999968688163 + + Total iterative time = 31.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 13 Occ=2.000000D+00 E=-1.019861D+01 + MO Center= 4.4D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.995338 5 C s + + Vector 14 Occ=2.000000D+00 E=-1.123344D+00 + MO Center= -1.5D+00, 4.7D-01, -3.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.323582 10 O s 83 0.301597 10 O s + 92 0.211478 11 C s 65 0.201174 8 O s + 114 0.191355 13 O s 69 0.185180 8 O s + 110 0.158077 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.113990D+00 + MO Center= -2.5D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.324929 13 O s 110 0.288973 13 O s + 74 0.215877 9 O s 78 0.210270 9 O s + 101 0.205915 12 C s 87 -0.170680 10 O s + 83 -0.158104 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.040066D+00 + MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.353273 13 O s 74 -0.350538 9 O s + 78 -0.346803 9 O s 110 0.279954 13 O s + 104 -0.217056 12 C pz 73 0.158719 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.030303D+00 + MO Center= -2.3D+00, -2.0D-01, 4.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377198 8 O s 65 0.351264 8 O s + 87 -0.352182 10 O s 83 -0.297307 10 O s + 94 -0.181659 11 C py 64 -0.160923 8 O s + + Vector 18 Occ=2.000000D+00 E=-8.821693D-01 + MO Center= 6.8D-01, -1.4D+00, -8.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201820 6 C s 2 0.179625 1 C s + 56 0.172638 7 C s 11 0.169287 2 C s + 20 0.166821 3 C s 29 0.167593 4 C s + + Vector 19 Occ=2.000000D+00 E=-7.920263D-01 + MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.226568 4 C s 47 -0.221682 6 C s + 20 0.167577 3 C s 33 0.161559 4 C s + + Vector 20 Occ=2.000000D+00 E=-7.861349D-01 + MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.195141 1 C s 11 -0.191347 2 C s + 38 0.181076 5 C s 42 0.162548 5 C s + + Vector 21 Occ=2.000000D+00 E=-7.513201D-01 + MO Center= 6.3D-01, 7.7D-01, -1.1D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.261694 5 C s 42 0.240347 5 C s + 20 -0.185135 3 C s 11 0.154940 2 C s + + Vector 22 Occ=2.000000D+00 E=-6.837700D-01 + MO Center= -2.0D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.207902 11 C s 29 0.192659 4 C s + 96 0.171229 11 C s 84 0.167752 10 O px + 85 -0.162973 10 O py + + Vector 23 Occ=2.000000D+00 E=-6.471678D-01 + MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.258354 13 O py 20 -0.174235 3 C s + + Vector 24 Occ=2.000000D+00 E=-6.138430D-01 + MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.218976 7 C px 85 -0.177547 10 O py + 48 -0.174141 6 C px 11 0.152602 2 C s + + Vector 25 Occ=2.000000D+00 E=-5.915044D-01 + MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192840 13 O py 85 -0.189752 10 O py + 58 -0.183694 7 C py 94 0.176229 11 C py + 48 0.151947 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.320093D-01 + MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.195212 3 C py 94 0.194625 11 C py + 13 -0.184973 2 C py 85 -0.183920 10 O py + 124 -0.161452 17 H s 6 0.151046 1 C s + + Vector 27 Occ=2.000000D+00 E=-5.100743D-01 + MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.210786 8 O s 30 0.195314 4 C px + 57 -0.191182 7 C px 111 -0.170818 13 O px + 4 -0.164909 1 C py 12 0.158879 2 C px + + Vector 28 Occ=2.000000D+00 E=-4.988875D-01 + MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.286526 12 C py 41 0.217253 5 C pz + 76 0.209636 9 O py 40 -0.199334 5 C py + 105 0.173342 12 C s 78 -0.169085 9 O s + 101 0.168675 12 C s + + Vector 29 Occ=2.000000D+00 E=-4.863521D-01 + MO Center= 4.2D-01, -2.3D-01, -5.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.203803 4 C px 51 0.164430 6 C s + 97 -0.159512 11 C px 85 -0.158014 10 O py + 126 0.157094 18 H s 102 0.153246 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.731579D-01 + MO Center= 4.1D-01, 8.5D-01, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.300260 9 O s 77 0.263442 9 O pz + 113 -0.231662 13 O pz 74 0.155926 9 O s + + Vector 31 Occ=2.000000D+00 E=-4.710822D-01 + MO Center= -9.8D-01, -7.6D-01, 5.6D-03, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.255596 8 O s 84 0.249871 10 O px + 87 0.211744 10 O s 67 -0.194095 8 O py + 66 -0.192751 8 O px 57 0.170860 7 C px + 21 0.161536 3 C px 31 -0.160498 4 C py + 3 -0.154337 1 C px 65 0.154883 8 O s + + Vector 32 Occ=2.000000D+00 E=-4.602185D-01 + MO Center= -2.0D-01, 9.7D-01, 5.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.216254 5 C px 102 0.194110 12 C px + 75 0.165518 9 O px 69 0.158071 8 O s + 86 -0.157292 10 O pz + + Vector 33 Occ=2.000000D+00 E=-4.535178D-01 + MO Center= -1.2D+00, 9.5D-02, 2.1D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.276598 11 C pz 86 0.256499 10 O pz + 68 0.254331 8 O pz 90 0.163470 10 O pz + 99 0.156571 11 C pz + + Vector 34 Occ=2.000000D+00 E=-4.501939D-01 + MO Center= 5.9D-01, -8.8D-01, -2.7D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.230740 1 C py 12 0.227966 2 C px + 122 0.193143 16 H s 13 0.189173 2 C py + 3 0.174905 1 C px 120 -0.170393 15 H s + 49 -0.168524 6 C py + + Vector 35 Occ=2.000000D+00 E=-4.182652D-01 + MO Center= 5.1D-01, 2.7D+00, 1.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328290 5 C pz 130 0.252792 20 H s + 131 0.206221 20 H s 40 0.201723 5 C py + 132 -0.167275 21 H s + + Vector 36 Occ=2.000000D+00 E=-4.089656D-01 + MO Center= 4.5D-01, 3.3D-02, 2.1D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.271864 9 O pz 104 -0.194366 12 C pz + 113 0.195063 13 O pz 22 0.183374 3 C py + 81 0.152271 9 O pz + + Vector 37 Occ=2.000000D+00 E=-4.039233D-01 + MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.281166 8 O px 84 0.280152 10 O px + 53 -0.178979 6 C py 85 0.178052 10 O py + 87 0.178801 10 O s 97 0.174820 11 C px + 70 0.169748 8 O px 93 -0.157625 11 C px + 51 -0.153895 6 C s 88 0.151786 10 O px + + Vector 38 Occ=2.000000D+00 E=-3.933447D-01 + MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.252328 13 O px 39 -0.235683 5 C px + 21 -0.218971 3 C px 30 0.202643 4 C px + 3 0.184729 1 C px 115 0.154427 13 O px + 128 0.151460 19 H s 75 0.150208 9 O px + + Vector 39 Occ=2.000000D+00 E=-3.834721D-01 + MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.216842 4 C py 4 0.198645 1 C py + 22 -0.194046 3 C py 13 -0.167827 2 C py + 23 0.164790 3 C pz 124 0.162718 17 H s + 14 0.161597 2 C pz 125 0.150726 17 H s + + Vector 40 Occ=2.000000D+00 E=-3.691652D-01 + MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.290902 9 O px 102 0.196759 12 C px + 79 0.184177 9 O px 57 -0.180635 7 C px + 30 -0.170327 4 C px 3 -0.164825 1 C px + 21 0.159630 3 C px 39 -0.153387 5 C px + + Vector 41 Occ=2.000000D+00 E=-3.638604D-01 + MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.272642 13 O pz 117 0.187747 13 O pz + 5 -0.185197 1 C pz 32 -0.184905 4 C pz + 112 -0.170450 13 O py 49 -0.158539 6 C py + 77 0.150185 9 O pz + + Vector 42 Occ=2.000000D+00 E=-3.252125D-01 + MO Center= -1.7D+00, 1.7D-01, -5.8D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.423342 10 O pz 68 -0.369496 8 O pz + 90 0.332682 10 O pz 72 -0.260715 8 O pz + 111 0.201433 13 O px + + Vector 43 Occ=2.000000D+00 E=-3.140895D-01 + MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.429096 13 O px 75 -0.343540 9 O px + 115 0.317763 13 O px 79 -0.242838 9 O px + 86 -0.204692 10 O pz 90 -0.150193 10 O pz + + Vector 44 Occ=2.000000D+00 E=-2.885365D-01 + MO Center= -1.8D+00, -1.9D-01, 3.7D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.438575 8 O py 71 0.289284 8 O py + 66 -0.279511 8 O px 76 -0.264933 9 O py + 51 0.253903 6 C s 85 0.205155 10 O py + 98 0.200985 11 C py 89 0.197080 10 O py + 87 -0.174616 10 O s 70 -0.173013 8 O px + + Vector 45 Occ=2.000000D+00 E=-2.846746D-01 + MO Center= -1.4D-01, 9.8D-01, 7.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.484916 9 O py 80 0.315151 9 O py + 67 0.232782 8 O py 42 -0.202037 5 C s + 114 0.183621 13 O s 71 0.157806 8 O py + 107 0.153869 12 C py + + Vector 46 Occ=2.000000D+00 E=-2.732574D-01 + MO Center= 3.8D-01, -1.4D+00, -1.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.317142 6 C pz 32 -0.288416 4 C pz + 14 -0.235152 2 C pz 54 0.230419 6 C pz + 5 0.227990 1 C pz 68 -0.220282 8 O pz + 36 -0.204929 4 C pz 18 -0.163923 2 C pz + 72 -0.161076 8 O pz + + Vector 47 Occ=2.000000D+00 E=-2.605694D-01 + MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.293028 3 C pz 59 -0.288176 7 C pz + 113 0.245753 13 O pz 14 -0.222034 2 C pz + 27 0.212304 3 C pz 117 0.200293 13 O pz + 5 0.195708 1 C pz 63 -0.174019 7 C pz + 18 -0.169148 2 C pz + + Vector 48 Occ=0.000000D+00 E=-6.439231D-02 + MO Center= -4.0D-01, -1.0D+00, -7.7D-03, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.327174 11 C pz 36 0.318081 4 C pz + 54 0.277095 6 C pz 32 0.274717 4 C pz + 68 -0.271853 8 O pz 72 -0.261345 8 O pz + 9 -0.251524 1 C pz 99 0.245909 11 C pz + 59 -0.232283 7 C pz 63 -0.230453 7 C pz + + Vector 49 Occ=0.000000D+00 E=-2.009336D-02 + MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.379424 2 C pz 9 0.368710 1 C pz + 27 -0.332919 3 C pz 63 -0.299301 7 C pz + 102 0.292642 12 C px 14 0.286399 2 C pz + 5 0.279853 1 C pz 59 -0.281213 7 C pz + 106 0.258085 12 C px 23 -0.250090 3 C pz + + Vector 50 Occ=0.000000D+00 E=-4.950665D-03 + MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 0.475286 12 C px 106 0.401348 12 C px + 79 -0.336966 9 O px 129 0.336240 19 H s + 75 -0.332215 9 O px 133 -0.253690 21 H s + 27 0.237539 3 C pz 63 0.235528 7 C pz + 15 0.215666 2 C s 9 -0.210972 1 C pz + + Vector 51 Occ=0.000000D+00 E= 3.922481D-02 + MO Center= -2.7D-01, -1.2D+00, -1.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.448723 4 C pz 95 -0.437773 11 C pz + 99 -0.422530 11 C pz 27 -0.327431 3 C pz + 54 0.325531 6 C pz 18 -0.310494 2 C pz + 32 0.289048 4 C pz 72 0.271451 8 O pz + 50 0.259569 6 C pz 68 0.249990 8 O pz + + Vector 52 Occ=0.000000D+00 E= 5.900344D-02 + MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.323206 14 H s 87 -0.823608 10 O s + 96 0.507256 11 C s 52 0.443968 6 C px + 88 0.437746 10 O px 42 -0.382695 5 C s + 129 0.377985 19 H s 60 -0.372200 7 C s + 84 0.273046 10 O px 51 -0.270550 6 C s + + Vector 53 Occ=0.000000D+00 E= 8.468644D-02 + MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.966196 18 H s 123 0.824621 16 H s + 33 -0.804723 4 C s 125 0.737214 17 H s + 24 -0.665459 3 C s 42 0.559382 5 C s + 121 0.499203 15 H s 15 -0.474552 2 C s + 114 0.460627 13 O s 6 -0.438423 1 C s + + Vector 54 Occ=0.000000D+00 E= 1.114541D-01 + MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.113792 5 C s 133 -1.071076 21 H s + 131 -0.996727 20 H s 129 -0.855671 19 H s + 105 -0.634688 12 C s 114 0.458518 13 O s + 125 -0.420642 17 H s 123 -0.392107 16 H s + 119 0.367799 14 H s 127 -0.334177 18 H s + + Vector 55 Occ=0.000000D+00 E= 1.284223D-01 + MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.026545 17 H s 133 -0.876739 21 H s + 24 -0.716013 3 C s 45 -0.712335 5 C pz + 129 -0.691377 19 H s 114 -0.576689 13 O s + 131 0.533190 20 H s 42 0.517400 5 C s + 26 0.492405 3 C py 127 0.453327 18 H s + + Vector 56 Occ=0.000000D+00 E= 1.409543D-01 + MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.257937 16 H s 24 0.997052 3 C s + 121 -0.949948 15 H s 15 -0.926297 2 C s + 125 -0.829664 17 H s 33 -0.654930 4 C s + 127 0.638791 18 H s 7 -0.590910 1 C px + 6 0.587695 1 C s 16 -0.474650 2 C px + + Vector 57 Occ=0.000000D+00 E= 1.509844D-01 + MO Center= 4.5D-01, -8.8D-01, -2.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.720826 12 C s 131 -0.551191 20 H s + 33 0.528414 4 C s 54 0.519191 6 C pz + 127 -0.520505 18 H s 9 -0.478247 1 C pz + 44 0.445967 5 C py 121 0.430235 15 H s + 27 0.423605 3 C pz 6 -0.416251 1 C s + + Vector 58 Occ=0.000000D+00 E= 1.582089D-01 + MO Center= 6.7D-01, 1.6D+00, -2.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.303976 20 H s 133 -0.974868 21 H s + 6 -0.677117 1 C s 45 -0.638924 5 C pz + 127 -0.631045 18 H s 121 0.627799 15 H s + 96 0.624063 11 C s 44 -0.613883 5 C py + 43 0.588800 5 C px 15 -0.569557 2 C s + + Vector 59 Occ=0.000000D+00 E= 1.673577D-01 + MO Center= 1.8D+00, -2.4D-01, -3.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.464872 18 H s 123 -1.163096 16 H s + 129 0.991074 19 H s 16 0.966768 2 C px + 34 -0.955315 4 C px 33 -0.890416 4 C s + 6 0.859967 1 C s 43 0.769923 5 C px + 125 -0.692788 17 H s 133 -0.650722 21 H s + + Vector 60 Occ=0.000000D+00 E= 1.728690D-01 + MO Center= 6.4D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.168688 19 H s 133 -0.934922 21 H s + 43 0.921797 5 C px 123 0.829740 16 H s + 131 -0.736636 20 H s 16 -0.644479 2 C px + 105 0.632878 12 C s 127 -0.607430 18 H s + 44 0.604076 5 C py 125 0.586000 17 H s + + Vector 61 Occ=0.000000D+00 E= 1.836592D-01 + MO Center= 3.4D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.433628 15 H s 125 -1.135493 17 H s + 15 -1.054418 2 C s 60 0.985943 7 C s + 105 0.979419 12 C s 24 0.912079 3 C s + 8 0.782869 1 C py 26 -0.780582 3 C py + 7 0.699542 1 C px 35 0.674618 4 C py + + Vector 62 Occ=0.000000D+00 E= 2.147659D-01 + MO Center= -9.3D-01, -7.9D-03, -2.6D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.993484 11 C s 6 1.215534 1 C s + 105 1.105463 12 C s 52 0.875016 6 C px + 33 -0.783653 4 C s 121 -0.779626 15 H s + 51 -0.595526 6 C s 89 0.575523 10 O py + 87 -0.542683 10 O s 25 0.503758 3 C px + + Vector 63 Occ=0.000000D+00 E= 2.279539D-01 + MO Center= 5.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.970816 12 C s 42 -1.292933 5 C s + 96 -1.014317 11 C s 44 0.998547 5 C py + 24 -0.842001 3 C s 45 -0.712987 5 C pz + 107 0.699384 12 C py 60 -0.632961 7 C s + 51 0.590435 6 C s 15 0.545669 2 C s + + Vector 64 Occ=0.000000D+00 E= 2.407404D-01 + MO Center= 1.3D-01, -7.2D-01, -7.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.148947 7 C s 33 -1.038932 4 C s + 16 0.986710 2 C px 51 -0.988892 6 C s + 26 0.941496 3 C py 125 0.832180 17 H s + 62 -0.731292 7 C py 17 -0.678802 2 C py + 98 -0.657351 11 C py 69 -0.596257 8 O s + + Vector 65 Occ=0.000000D+00 E= 2.690341D-01 + MO Center= 4.1D-01, 1.2D+00, 8.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.560652 12 C py 42 -1.439259 5 C s + 44 1.013889 5 C py 6 0.739153 1 C s + 53 0.739082 6 C py 78 0.721485 9 O s + 8 0.676217 1 C py 24 0.667192 3 C s + 45 -0.622300 5 C pz 108 -0.608598 12 C pz + + Vector 66 Occ=0.000000D+00 E= 2.806494D-01 + MO Center= 1.5D-02, -1.2D+00, 4.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.986909 4 C s 6 -1.479548 1 C s + 25 -1.411049 3 C px 96 1.121551 11 C s + 17 1.008286 2 C py 34 -0.981993 4 C px + 69 -0.893476 8 O s 97 -0.868164 11 C px + 51 0.793236 6 C s 7 -0.620145 1 C px + + Vector 67 Occ=0.000000D+00 E= 3.121283D-01 + MO Center= 6.0D-01, -3.5D-01, 3.1D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.303934 3 C s 108 1.526269 12 C pz + 78 -1.333619 9 O s 7 -1.261790 1 C px + 53 1.126256 6 C py 8 1.091690 1 C py + 26 1.014679 3 C py 34 0.921957 4 C px + 35 0.885085 4 C py 60 -0.837758 7 C s + + Vector 68 Occ=0.000000D+00 E= 3.157938D-01 + MO Center= 7.4D-01, -1.1D+00, -1.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.492736 2 C s 35 -1.543594 4 C py + 6 1.209338 1 C s 24 -1.150060 3 C s + 97 -1.121506 11 C px 16 -0.995205 2 C px + 61 -0.980632 7 C px 52 -0.938806 6 C px + 51 -0.906977 6 C s 8 0.880162 1 C py + + Vector 69 Occ=0.000000D+00 E= 3.374474D-01 + MO Center= 4.0D-01, 2.6D-01, 2.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.210665 7 C s 108 1.878488 12 C pz + 51 1.599268 6 C s 8 -1.527176 1 C py + 53 -1.479771 6 C py 78 -1.273592 9 O s + 6 -1.096444 1 C s 24 -1.003702 3 C s + 17 -0.939220 2 C py 116 0.894208 13 O py + + Vector 70 Occ=0.000000D+00 E= 3.595784D-01 + MO Center= -3.5D-01, -6.7D-01, -7.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.904728 6 C s 97 -2.018964 11 C px + 33 -1.671090 4 C s 52 -1.475263 6 C px + 17 -1.438728 2 C py 96 -1.410096 11 C s + 61 1.129055 7 C px 53 0.892776 6 C py + 35 -0.675029 4 C py 69 -0.622296 8 O s + + Vector 71 Occ=0.000000D+00 E= 3.943700D-01 + MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.269583 1 C s 60 -2.178098 7 C s + 25 1.976853 3 C px 51 1.959109 6 C s + 98 -1.351307 11 C py 35 1.295968 4 C py + 69 -1.290055 8 O s 52 1.277553 6 C px + 61 1.179399 7 C px 15 -1.081296 2 C s + + Vector 72 Occ=0.000000D+00 E= 4.921366D-01 + MO Center= 2.6D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.439749 1 C s 53 2.329173 6 C py + 15 -2.283253 2 C s 24 -2.014491 3 C s + 33 1.997100 4 C s 8 1.748382 1 C py + 16 1.693855 2 C px 34 -1.676499 4 C px + 62 -1.659318 7 C py 26 -1.493587 3 C py + + Vector 73 Occ=0.000000D+00 E= 4.988706D-01 + MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.160143 6 C py 6 2.012689 1 C s + 15 -1.848785 2 C s 8 1.684844 1 C py + 24 -1.674066 3 C s 61 1.667128 7 C px + 34 -1.639379 4 C px 33 1.562636 4 C s + 16 1.489184 2 C px 26 -1.316029 3 C py + + Vector 74 Occ=0.000000D+00 E= 5.118458D-01 + MO Center= 2.3D-01, 2.3D-01, 1.9D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.500036 6 C px 6 -1.319716 1 C s + 33 -1.297493 4 C s 15 1.199839 2 C s + 60 -1.187385 7 C s 7 -1.164503 1 C px + 24 1.161530 3 C s 35 -1.109716 4 C py + 62 1.061791 7 C py 61 0.888228 7 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 2 0 1012 1012 + data(b): 2.66e+08 1.05e+06 0.00e+00 5.31e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02571014 y = -0.01496361 z = 0.08636019 + + moments of inertia (a.u.) + ------------------ + 2475.732422637549 83.268188592004 64.101937431346 + 83.268188592004 1589.506758948174 -42.677859127261 + 64.101937431346 -42.677859127261 3662.866544156505 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + + 1 1 0 0 0.673701 -0.376037 -0.376037 1.425775 + 1 0 1 0 0.239523 -0.493830 -0.493830 1.227183 + 1 0 0 1 -0.795900 -3.552521 -3.552521 6.309143 + + 2 2 0 0 -51.894025 -399.668201 -399.668201 747.442378 + 2 1 1 0 -6.465596 24.764362 24.764362 -55.994321 + 2 1 0 1 0.510298 18.445852 18.445852 -36.381406 + 2 0 2 0 -44.683356 -659.547136 -659.547136 1274.410915 + 2 0 1 1 -2.815139 -6.086936 -6.086936 9.358734 + 2 0 0 2 -60.404388 -83.199058 -83.199058 105.993728 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-4.9D-07 hess= 3.4D-07 energy= -648.495694 mode=accept + new step= 1.00 predicted energy= -648.495694 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32747783 -2.30960018 0.20404873 + 2 C 6.0000 1.99180027 -0.87604421 -0.36565823 + 3 C 6.0000 0.89712278 -2.97057173 0.15885513 + 4 C 6.0000 2.06282071 -2.25055627 -0.13244408 + 5 C 6.0000 0.44350479 3.47791069 -0.27670058 + 6 C 6.0000 -0.42574643 -0.92413895 -0.03838254 + 7 C 6.0000 0.76183078 -0.21765818 -0.31661416 + 8 O 8.0000 -2.80233273 -1.00915619 0.31756719 + 9 O 8.0000 0.40425545 1.84628238 1.54398782 + 10 O 8.0000 -1.89719897 0.97522158 -0.32261291 + 11 C 6.0000 -1.79133504 -0.35901076 0.01487145 + 12 C 6.0000 0.52565848 2.12444333 0.35723991 + 13 O 8.0000 0.78498866 1.15640933 -0.62958603 + 14 H 1.0000 -2.83835901 1.24384975 -0.24404863 + 15 H 1.0000 -1.24359192 -2.84481595 0.42343210 + 16 H 1.0000 2.87769383 -0.29455748 -0.59018758 + 17 H 1.0000 0.94413370 -4.03740941 0.34620046 + 18 H 1.0000 3.02278751 -2.75418962 -0.17240256 + 19 H 1.0000 -0.45272984 3.52092555 -0.90431475 + 20 H 1.0000 0.38992326 4.24375597 0.49714205 + 21 H 1.0000 1.30785965 3.65313923 -0.92330855 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6080674714 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4257745482 1.2271829873 6.3091427302 + + + NWChem DFT Module + ----------------- + + + aspirin + + + + The DFT is already converged + + Total DFT energy = -648.495694155010 + + + + NWChem DFT Gradient Module + -------------------------- + + + aspirin + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.618843 -4.364511 0.385596 0.000006 -0.000034 0.000083 + 2 C 3.763957 -1.655484 -0.690994 0.000010 -0.000009 0.000076 + 3 C 1.695316 -5.613567 0.300193 -0.000039 0.000012 0.000002 + 4 C 3.898166 -4.252935 -0.250283 0.000023 0.000023 -0.000077 + 5 C 0.838103 6.572298 -0.522888 -0.000033 -0.000012 0.000026 + 6 C -0.804544 -1.746369 -0.072532 0.000007 0.000041 -0.000065 + 7 C 1.439651 -0.411314 -0.598314 0.000000 -0.000020 0.000028 + 8 O -5.295641 -1.907029 0.600115 0.000027 0.000026 0.000005 + 9 O 0.763932 3.488968 2.917714 0.000023 -0.000003 0.000003 + 10 O -3.585186 1.842902 -0.609650 0.000002 0.000030 0.000017 + 11 C -3.385132 -0.678432 0.028103 -0.000056 -0.000066 0.000013 + 12 C 0.993350 4.014616 0.675086 -0.000051 0.000025 0.000003 + 13 O 1.483413 2.185297 -1.189745 0.000023 -0.000006 -0.000015 + 14 H -5.363721 2.350535 -0.461185 0.000009 -0.000005 -0.000023 + 15 H -2.350048 -5.375923 0.800171 0.000004 0.000008 -0.000020 + 16 H 5.438053 -0.556633 -1.115293 -0.000005 0.000001 -0.000056 + 17 H 1.784154 -7.629597 0.654224 0.000013 -0.000009 -0.000031 + 18 H 5.712240 -5.204664 -0.325794 0.000001 -0.000009 0.000046 + 19 H -0.855535 6.653585 -1.708907 0.000003 -0.000002 -0.000011 + 20 H 0.736848 8.019536 0.939462 0.000020 0.000007 -0.000006 + 21 H 2.471496 6.903432 -1.744800 0.000012 0.000001 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 17.58 | + ---------------------------------------- + | WALL | 0.07 | 17.58 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -648.49569416 -1.6D-07 0.00003 0.00001 0.00064 0.00170 2527.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39233 -0.00001 + 2 Stretch 1 6 1.40994 0.00002 + 3 Stretch 1 15 1.08344 -0.00001 + 4 Stretch 2 4 1.39596 -0.00001 + 5 Stretch 2 7 1.39596 0.00001 + 6 Stretch 2 16 1.08321 0.00001 + 7 Stretch 3 4 1.40076 0.00002 + 8 Stretch 3 17 1.08418 0.00000 + 9 Stretch 4 18 1.08479 0.00000 + 10 Stretch 5 12 1.49683 -0.00001 + 11 Stretch 5 19 1.09498 0.00000 + 12 Stretch 5 20 1.09006 -0.00000 + 13 Stretch 5 21 1.09358 0.00001 + 14 Stretch 6 7 1.40956 -0.00000 + 15 Stretch 6 11 1.47886 0.00001 + 16 Stretch 7 13 1.40945 0.00001 + 17 Stretch 8 11 1.23953 -0.00003 + 18 Stretch 9 12 1.22494 0.00000 + 19 Stretch 10 11 1.38032 0.00003 + 20 Stretch 10 14 0.98189 -0.00001 + 21 Stretch 12 13 1.40647 0.00003 + 22 Bend 1 3 4 119.64823 0.00001 + 23 Bend 1 3 17 119.97741 0.00001 + 24 Bend 1 6 7 117.88658 -0.00000 + 25 Bend 1 6 11 115.70062 0.00000 + 26 Bend 2 4 3 119.90230 -0.00000 + 27 Bend 2 4 18 119.73565 0.00001 + 28 Bend 2 7 6 120.85593 0.00001 + 29 Bend 2 7 13 115.94569 -0.00000 + 30 Bend 3 1 6 121.48009 -0.00001 + 31 Bend 3 1 15 121.04821 0.00001 + 32 Bend 3 4 18 120.36111 -0.00001 + 33 Bend 4 2 7 120.22161 0.00000 + 34 Bend 4 2 16 121.43889 0.00000 + 35 Bend 4 3 17 120.37418 -0.00001 + 36 Bend 5 12 9 127.60455 0.00000 + 37 Bend 5 12 13 109.59156 -0.00000 + 38 Bend 6 1 15 117.47116 0.00000 + 39 Bend 6 7 13 123.11334 -0.00001 + 40 Bend 6 11 8 124.16070 0.00001 + 41 Bend 6 11 10 115.55608 -0.00002 + 42 Bend 7 2 16 118.33930 -0.00000 + 43 Bend 7 6 11 126.41005 0.00000 + 44 Bend 7 13 12 120.80806 0.00000 + 45 Bend 8 11 10 120.27494 0.00001 + 46 Bend 9 12 13 122.80185 -0.00000 + 47 Bend 11 10 14 108.56607 0.00000 + 48 Bend 12 5 19 108.85627 0.00000 + 49 Bend 12 5 20 109.71356 0.00001 + 50 Bend 12 5 21 110.60509 -0.00001 + 51 Bend 19 5 20 109.82017 0.00000 + 52 Bend 19 5 21 107.56156 -0.00000 + 53 Bend 20 5 21 110.24462 -0.00001 + 54 Torsion 1 3 4 2 0.46380 -0.00000 + 55 Torsion 1 3 4 18 -179.88889 -0.00001 + 56 Torsion 1 6 7 2 0.76720 0.00000 + 57 Torsion 1 6 7 13 177.27636 -0.00000 + 58 Torsion 1 6 11 8 3.69342 0.00000 + 59 Torsion 1 6 11 10 -175.25873 0.00000 + 60 Torsion 2 4 3 17 -179.68968 -0.00001 + 61 Torsion 2 7 6 11 -178.60125 0.00000 + 62 Torsion 2 7 13 12 -111.86607 -0.00000 + 63 Torsion 3 1 6 7 -0.64689 -0.00001 + 64 Torsion 3 1 6 11 178.78905 -0.00001 + 65 Torsion 3 4 2 7 -0.34303 -0.00000 + 66 Torsion 3 4 2 16 179.82359 0.00001 + 67 Torsion 4 2 7 6 -0.28526 0.00000 + 68 Torsion 4 2 7 13 -177.03389 0.00001 + 69 Torsion 4 3 1 6 0.04018 0.00001 + 70 Torsion 4 3 1 15 179.76483 -0.00001 + 71 Torsion 5 12 13 7 -172.88297 -0.00000 + 72 Torsion 6 1 3 17 -179.80696 0.00001 + 73 Torsion 6 7 2 16 179.55322 -0.00001 + 74 Torsion 6 7 13 12 71.46640 0.00000 + 75 Torsion 6 11 10 14 -179.41878 -0.00001 + 76 Torsion 7 2 4 18 -179.99257 0.00000 + 77 Torsion 7 6 1 15 179.61899 0.00000 + 78 Torsion 7 6 11 8 -176.92607 0.00000 + 79 Torsion 7 6 11 10 4.12178 0.00000 + 80 Torsion 7 13 12 9 7.60047 0.00001 + 81 Torsion 8 11 10 14 1.58520 -0.00001 + 82 Torsion 9 12 5 19 -112.41553 -0.00001 + 83 Torsion 9 12 5 20 7.78180 0.00000 + 84 Torsion 9 12 5 21 129.61262 -0.00001 + 85 Torsion 11 6 1 15 -0.94507 0.00000 + 86 Torsion 11 6 7 13 -2.09210 -0.00000 + 87 Torsion 13 7 2 16 2.80459 -0.00001 + 88 Torsion 13 12 5 19 68.09739 0.00000 + 89 Torsion 13 12 5 20 -171.70529 0.00001 + 90 Torsion 13 12 5 21 -49.87447 0.00000 + 91 Torsion 15 1 3 17 -0.08231 -0.00000 + 92 Torsion 16 2 4 18 0.17405 0.00002 + 93 Torsion 17 3 4 18 -0.04236 -0.00001 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -648.49569416 -1.6D-07 0.00003 0.00001 0.00064 0.00170 2527.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39233 -0.00001 + 2 Stretch 1 6 1.40994 0.00002 + 3 Stretch 1 15 1.08344 -0.00001 + 4 Stretch 2 4 1.39596 -0.00001 + 5 Stretch 2 7 1.39596 0.00001 + 6 Stretch 2 16 1.08321 0.00001 + 7 Stretch 3 4 1.40076 0.00002 + 8 Stretch 3 17 1.08418 0.00000 + 9 Stretch 4 18 1.08479 0.00000 + 10 Stretch 5 12 1.49683 -0.00001 + 11 Stretch 5 19 1.09498 0.00000 + 12 Stretch 5 20 1.09006 -0.00000 + 13 Stretch 5 21 1.09358 0.00001 + 14 Stretch 6 7 1.40956 -0.00000 + 15 Stretch 6 11 1.47886 0.00001 + 16 Stretch 7 13 1.40945 0.00001 + 17 Stretch 8 11 1.23953 -0.00003 + 18 Stretch 9 12 1.22494 0.00000 + 19 Stretch 10 11 1.38032 0.00003 + 20 Stretch 10 14 0.98189 -0.00001 + 21 Stretch 12 13 1.40647 0.00003 + 22 Bend 1 3 4 119.64823 0.00001 + 23 Bend 1 3 17 119.97741 0.00001 + 24 Bend 1 6 7 117.88658 -0.00000 + 25 Bend 1 6 11 115.70062 0.00000 + 26 Bend 2 4 3 119.90230 -0.00000 + 27 Bend 2 4 18 119.73565 0.00001 + 28 Bend 2 7 6 120.85593 0.00001 + 29 Bend 2 7 13 115.94569 -0.00000 + 30 Bend 3 1 6 121.48009 -0.00001 + 31 Bend 3 1 15 121.04821 0.00001 + 32 Bend 3 4 18 120.36111 -0.00001 + 33 Bend 4 2 7 120.22161 0.00000 + 34 Bend 4 2 16 121.43889 0.00000 + 35 Bend 4 3 17 120.37418 -0.00001 + 36 Bend 5 12 9 127.60455 0.00000 + 37 Bend 5 12 13 109.59156 -0.00000 + 38 Bend 6 1 15 117.47116 0.00000 + 39 Bend 6 7 13 123.11334 -0.00001 + 40 Bend 6 11 8 124.16070 0.00001 + 41 Bend 6 11 10 115.55608 -0.00002 + 42 Bend 7 2 16 118.33930 -0.00000 + 43 Bend 7 6 11 126.41005 0.00000 + 44 Bend 7 13 12 120.80806 0.00000 + 45 Bend 8 11 10 120.27494 0.00001 + 46 Bend 9 12 13 122.80185 -0.00000 + 47 Bend 11 10 14 108.56607 0.00000 + 48 Bend 12 5 19 108.85627 0.00000 + 49 Bend 12 5 20 109.71356 0.00001 + 50 Bend 12 5 21 110.60509 -0.00001 + 51 Bend 19 5 20 109.82017 0.00000 + 52 Bend 19 5 21 107.56156 -0.00000 + 53 Bend 20 5 21 110.24462 -0.00001 + 54 Torsion 1 3 4 2 0.46380 -0.00000 + 55 Torsion 1 3 4 18 -179.88889 -0.00001 + 56 Torsion 1 6 7 2 0.76720 0.00000 + 57 Torsion 1 6 7 13 177.27636 -0.00000 + 58 Torsion 1 6 11 8 3.69342 0.00000 + 59 Torsion 1 6 11 10 -175.25873 0.00000 + 60 Torsion 2 4 3 17 -179.68968 -0.00001 + 61 Torsion 2 7 6 11 -178.60125 0.00000 + 62 Torsion 2 7 13 12 -111.86607 -0.00000 + 63 Torsion 3 1 6 7 -0.64689 -0.00001 + 64 Torsion 3 1 6 11 178.78905 -0.00001 + 65 Torsion 3 4 2 7 -0.34303 -0.00000 + 66 Torsion 3 4 2 16 179.82359 0.00001 + 67 Torsion 4 2 7 6 -0.28526 0.00000 + 68 Torsion 4 2 7 13 -177.03389 0.00001 + 69 Torsion 4 3 1 6 0.04018 0.00001 + 70 Torsion 4 3 1 15 179.76483 -0.00001 + 71 Torsion 5 12 13 7 -172.88297 -0.00000 + 72 Torsion 6 1 3 17 -179.80696 0.00001 + 73 Torsion 6 7 2 16 179.55322 -0.00001 + 74 Torsion 6 7 13 12 71.46640 0.00000 + 75 Torsion 6 11 10 14 -179.41878 -0.00001 + 76 Torsion 7 2 4 18 -179.99257 0.00000 + 77 Torsion 7 6 1 15 179.61899 0.00000 + 78 Torsion 7 6 11 8 -176.92607 0.00000 + 79 Torsion 7 6 11 10 4.12178 0.00000 + 80 Torsion 7 13 12 9 7.60047 0.00001 + 81 Torsion 8 11 10 14 1.58520 -0.00001 + 82 Torsion 9 12 5 19 -112.41553 -0.00001 + 83 Torsion 9 12 5 20 7.78180 0.00000 + 84 Torsion 9 12 5 21 129.61262 -0.00001 + 85 Torsion 11 6 1 15 -0.94507 0.00000 + 86 Torsion 11 6 7 13 -2.09210 -0.00000 + 87 Torsion 13 7 2 16 2.80459 -0.00001 + 88 Torsion 13 12 5 19 68.09739 0.00000 + 89 Torsion 13 12 5 20 -171.70529 0.00001 + 90 Torsion 13 12 5 21 -49.87447 0.00000 + 91 Torsion 15 1 3 17 -0.08231 -0.00000 + 92 Torsion 16 2 4 18 0.17405 0.00002 + 93 Torsion 17 3 4 18 -0.04236 -0.00001 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32747783 -2.30960018 0.20404873 + 2 C 6.0000 1.99180027 -0.87604421 -0.36565823 + 3 C 6.0000 0.89712278 -2.97057173 0.15885513 + 4 C 6.0000 2.06282071 -2.25055627 -0.13244408 + 5 C 6.0000 0.44350479 3.47791069 -0.27670058 + 6 C 6.0000 -0.42574643 -0.92413895 -0.03838254 + 7 C 6.0000 0.76183078 -0.21765818 -0.31661416 + 8 O 8.0000 -2.80233273 -1.00915619 0.31756719 + 9 O 8.0000 0.40425545 1.84628238 1.54398782 + 10 O 8.0000 -1.89719897 0.97522158 -0.32261291 + 11 C 6.0000 -1.79133504 -0.35901076 0.01487145 + 12 C 6.0000 0.52565848 2.12444333 0.35723991 + 13 O 8.0000 0.78498866 1.15640933 -0.62958603 + 14 H 1.0000 -2.83835901 1.24384975 -0.24404863 + 15 H 1.0000 -1.24359192 -2.84481595 0.42343210 + 16 H 1.0000 2.87769383 -0.29455748 -0.59018758 + 17 H 1.0000 0.94413370 -4.03740941 0.34620046 + 18 H 1.0000 3.02278751 -2.75418962 -0.17240256 + 19 H 1.0000 -0.45272984 3.52092555 -0.90431475 + 20 H 1.0000 0.38992326 4.24375597 0.49714205 + 21 H 1.0000 1.30785965 3.65313923 -0.92330855 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 778.6080674714 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.4257745482 1.2271829873 6.3091427302 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39233 -0.00598 + 2 Stretch 1 6 1.40994 0.00482 + 3 Stretch 1 15 1.08344 -0.00588 + 4 Stretch 2 4 1.39596 0.00237 + 5 Stretch 2 7 1.39596 -0.00460 + 6 Stretch 2 16 1.08321 -0.00330 + 7 Stretch 3 4 1.40076 0.00750 + 8 Stretch 3 17 1.08418 -0.00328 + 9 Stretch 4 18 1.08479 -0.00234 + 10 Stretch 5 12 1.49683 -0.00248 + 11 Stretch 5 19 1.09498 0.00207 + 12 Stretch 5 20 1.09006 -0.00447 + 13 Stretch 5 21 1.09358 0.00115 + 14 Stretch 6 7 1.40956 0.00825 + 15 Stretch 6 11 1.47886 -0.00613 + 16 Stretch 7 13 1.40945 0.01251 + 17 Stretch 8 11 1.23953 0.02066 + 18 Stretch 9 12 1.22494 0.00089 + 19 Stretch 10 11 1.38032 0.03650 + 20 Stretch 10 14 0.98189 0.00127 + 21 Stretch 12 13 1.40647 0.01647 + 22 Bend 1 3 4 119.64823 -0.42818 + 23 Bend 1 3 17 119.97741 0.11641 + 24 Bend 1 6 7 117.88658 -0.41050 + 25 Bend 1 6 11 115.70062 -0.82359 + 26 Bend 2 4 3 119.90230 0.00680 + 27 Bend 2 4 18 119.73565 -0.32399 + 28 Bend 2 7 6 120.85593 -0.11766 + 29 Bend 2 7 13 115.94569 -0.33332 + 30 Bend 3 1 6 121.48009 0.64672 + 31 Bend 3 1 15 121.04821 2.07682 + 32 Bend 3 4 18 120.36111 0.31643 + 33 Bend 4 2 7 120.22161 0.31574 + 34 Bend 4 2 16 121.43889 1.60799 + 35 Bend 4 3 17 120.37418 0.31164 + 36 Bend 5 12 9 127.60455 3.25985 + 37 Bend 5 12 13 109.59156 0.83277 + 38 Bend 6 1 15 117.47116 -2.72393 + 39 Bend 6 7 13 123.11334 0.41655 + 40 Bend 6 11 8 124.16070 -0.85924 + 41 Bend 6 11 10 115.55608 0.57545 + 42 Bend 7 2 16 118.33930 -1.92225 + 43 Bend 7 6 11 126.41005 1.23273 + 44 Bend 7 13 12 120.80806 8.28545 + 45 Bend 8 11 10 120.27494 0.27991 + 46 Bend 9 12 13 122.80185 -4.09311 + 47 Bend 11 10 14 108.56607 5.42228 + 48 Bend 12 5 19 108.85627 -1.03173 + 49 Bend 12 5 20 109.71356 0.41631 + 50 Bend 12 5 21 110.60509 0.75308 + 51 Bend 19 5 20 109.82017 1.35487 + 52 Bend 19 5 21 107.56156 -3.12238 + 53 Bend 20 5 21 110.24462 1.62706 + 54 Torsion 1 3 4 2 0.46380 0.13842 + 55 Torsion 1 3 4 18 -179.88889 -0.06382 + 56 Torsion 1 6 7 2 0.76720 -0.81506 + 57 Torsion 1 6 7 13 177.27636 -1.62122 + 58 Torsion 1 6 11 8 3.69342 0.73982 + 59 Torsion 1 6 11 10 -175.25873 1.01987 + 60 Torsion 2 4 3 17 -179.68968 0.06481 + 61 Torsion 2 7 6 11 -178.60125 -0.62797 + 62 Torsion 2 7 13 12 -111.86607 -15.62267 + 63 Torsion 3 1 6 7 -0.64689 0.11052 + 64 Torsion 3 1 6 11 178.78905 -0.04752 + 65 Torsion 3 4 2 7 -0.34303 -0.83196 + 66 Torsion 3 4 2 16 179.82359 -0.19352 + 67 Torsion 4 2 7 6 -0.28526 1.18137 + 68 Torsion 4 2 7 13 -177.03389 1.91317 + 69 Torsion 4 3 1 6 0.04018 0.22532 + 70 Torsion 4 3 1 15 179.76483 0.09399 + 71 Torsion 5 12 13 7 -172.88297 4.70544 + 72 Torsion 6 1 3 17 -179.80696 0.29847 + 73 Torsion 6 7 2 16 179.55322 0.54597 + 74 Torsion 6 7 13 12 71.46640 -14.85730 + 75 Torsion 6 11 10 14 -179.41878 0.71829 + 76 Torsion 7 2 4 18 -179.99257 -0.63196 + 77 Torsion 7 6 1 15 179.61899 0.23063 + 78 Torsion 7 6 11 8 -176.92607 0.55771 + 79 Torsion 7 6 11 10 4.12178 0.83776 + 80 Torsion 7 13 12 9 7.60047 4.74848 + 81 Torsion 8 11 10 14 1.58520 0.99625 + 82 Torsion 9 12 5 19 -112.41553 8.13087 + 83 Torsion 9 12 5 20 7.78180 9.41168 + 84 Torsion 9 12 5 21 129.61262 12.16166 + 85 Torsion 11 6 1 15 -0.94507 0.07259 + 86 Torsion 11 6 7 13 -2.09210 -1.43413 + 87 Torsion 13 7 2 16 2.80459 1.27777 + 88 Torsion 13 12 5 19 68.09739 8.21721 + 89 Torsion 13 12 5 20 -171.70529 9.49802 + 90 Torsion 13 12 5 21 -49.87447 12.24800 + 91 Torsion 15 1 3 17 -0.08231 0.16713 + 92 Torsion 16 2 4 18 0.17405 0.00648 + 93 Torsion 17 3 4 18 -0.04236 -0.13742 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.63112 | 1.39233 + 4 C | 2 C | 2.63799 | 1.39596 + 4 C | 3 C | 2.64705 | 1.40076 + 6 C | 1 C | 2.66440 | 1.40994 + 7 C | 2 C | 2.63798 | 1.39596 + 7 C | 6 C | 2.66369 | 1.40956 + 11 C | 6 C | 2.79465 | 1.47886 + 11 C | 8 O | 2.34237 | 1.23953 + 11 C | 10 O | 2.60842 | 1.38032 + 12 C | 5 C | 2.82860 | 1.49683 + 12 C | 9 O | 2.31480 | 1.22494 + 13 O | 7 C | 2.66347 | 1.40945 + 13 O | 12 C | 2.65785 | 1.40647 + 14 H | 10 O | 1.85551 | 0.98189 + 15 H | 1 C | 2.04741 | 1.08344 + 16 H | 2 C | 2.04697 | 1.08321 + 17 H | 3 C | 2.04881 | 1.08418 + 18 H | 4 C | 2.04996 | 1.08479 + 19 H | 5 C | 2.06922 | 1.09498 + 20 H | 5 C | 2.05991 | 1.09006 + 21 H | 5 C | 2.06657 | 1.09358 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 121.48 + 3 C | 1 C | 15 H | 121.05 + 6 C | 1 C | 15 H | 117.47 + 4 C | 2 C | 7 C | 120.22 + 4 C | 2 C | 16 H | 121.44 + 7 C | 2 C | 16 H | 118.34 + 1 C | 3 C | 4 C | 119.65 + 1 C | 3 C | 17 H | 119.98 + 4 C | 3 C | 17 H | 120.37 + 2 C | 4 C | 3 C | 119.90 + 2 C | 4 C | 18 H | 119.74 + 3 C | 4 C | 18 H | 120.36 + 12 C | 5 C | 19 H | 108.86 + 12 C | 5 C | 20 H | 109.71 + 12 C | 5 C | 21 H | 110.61 + 19 H | 5 C | 20 H | 109.82 + 19 H | 5 C | 21 H | 107.56 + 20 H | 5 C | 21 H | 110.24 + 1 C | 6 C | 7 C | 117.89 + 1 C | 6 C | 11 C | 115.70 + 7 C | 6 C | 11 C | 126.41 + 2 C | 7 C | 6 C | 120.86 + 2 C | 7 C | 13 O | 115.95 + 6 C | 7 C | 13 O | 123.11 + 11 C | 10 O | 14 H | 108.57 + 6 C | 11 C | 8 O | 124.16 + 6 C | 11 C | 10 O | 115.56 + 8 O | 11 C | 10 O | 120.27 + 5 C | 12 C | 9 O | 127.60 + 5 C | 12 C | 13 O | 109.59 + 9 O | 12 C | 13 O | 122.80 + 7 C | 13 O | 12 C | 120.81 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + + Task times cpu: 2496.2s wall: 2527.5s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 3686 3686 1.04e+07 3.75e+05 5.77e+06 0 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 5.87e+09 4.99e+08 2.41e+09 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 5518968 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 48 + current total bytes 0 0 + maximum total bytes 15432912 22519856 + maximum total K-bytes 15433 22520 + maximum total M-bytes 16 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, + E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 2496.2s wall: 2527.6s diff --git a/kml-nwchem-6.1/hf/.gitignore b/kml-nwchem-6.1/hf/.gitignore new file mode 100644 index 0000000..579f127 --- /dev/null +++ b/kml-nwchem-6.1/hf/.gitignore @@ -0,0 +1 @@ +molecule* diff --git a/kml-nwchem-6.1/hf/aspirin.nw b/kml-nwchem-6.1/hf/aspirin.nw new file mode 100644 index 0000000..618396e --- /dev/null +++ b/kml-nwchem-6.1/hf/aspirin.nw @@ -0,0 +1,36 @@ +start molecule + +title "aspirin" +charge 0 + +geometry units angstroms print xyz autosym + C 2.05639 -0.16543 0.39727 + C 0.68890 2.02854 -0.64816 + C 2.74071 1.02327 0.12533 + C 2.05734 2.11782 -0.40016 + C -3.59396 1.03209 0.04589 + C 0.67738 -0.27507 0.15097 + C 0.00274 0.84234 -0.35887 + O 0.63293 -2.54526 0.93360 + O -1.76452 1.43252 1.56571 + O -1.24894 -1.68411 0.12975 + C 0.05278 -1.58881 0.44958 + C -2.15199 1.12841 0.44513 + O -1.36167 0.82832 -0.65825 + H -1.47652 -2.60111 0.39232 + H 2.60948 -1.01173 0.80284 + H 0.15708 2.88266 -1.05823 + H 3.80777 1.09126 0.32364 + H 2.59044 3.04081 -0.61405 + H -3.81640 0.02049 -0.30287 + H -4.22480 1.24591 0.91440 + H -3.81296 1.76576 -0.73332 +end + +basis + * library 6-31G +end +driver + maxiter 10000 +end +task scf optimize diff --git a/kml-nwchem-6.1/hf/aspirin.out b/kml-nwchem-6.1/hf/aspirin.out new file mode 100644 index 0000000..1a4c033 --- /dev/null +++ b/kml-nwchem-6.1/hf/aspirin.out @@ -0,0 +1,28777 @@ + argument 1 = aspirin.nw + + + + + Northwest Computational Chemistry Package (NWChem) 6.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = fwnc7111 + program = nwchem + date = Fri Jan 3 22:51:48 2014 + + compiled = Wed_Dec_26_00:12:44_2012 + source = /build/nwchem-HcVZSE/nwchem-6.1 + nwchem branch = 6.1 + input = aspirin.nw + prefix = molecule. + data base = ./molecule.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + aspirin + ------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C1 symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.39830 + 2 Stretch 1 6 1.40512 + 3 Stretch 1 15 1.08932 + 4 Stretch 2 4 1.39359 + 5 Stretch 2 7 1.40056 + 6 Stretch 2 16 1.08651 + 7 Stretch 3 4 1.39326 + 8 Stretch 3 17 1.08746 + 9 Stretch 4 18 1.08713 + 10 Stretch 5 12 1.49932 + 11 Stretch 5 19 1.09291 + 12 Stretch 5 20 1.09453 + 13 Stretch 5 21 1.09243 + 14 Stretch 6 7 1.40131 + 15 Stretch 6 11 1.48499 + 16 Stretch 7 13 1.39694 + 17 Stretch 8 11 1.21887 + 18 Stretch 9 12 1.22406 + 19 Stretch 10 11 1.34382 + 20 Stretch 10 14 0.98062 + 21 Stretch 12 13 1.39000 + 22 Bend 1 3 4 120.07641 + 23 Bend 1 3 17 119.86100 + 24 Bend 1 6 7 118.29708 + 25 Bend 1 6 11 116.52421 + 26 Bend 2 4 3 119.89551 + 27 Bend 2 4 18 120.05964 + 28 Bend 2 7 6 120.97359 + 29 Bend 2 7 13 116.27901 + 30 Bend 3 1 6 120.83337 + 31 Bend 3 1 15 118.97138 + 32 Bend 3 4 18 120.04468 + 33 Bend 4 2 7 119.90586 + 34 Bend 4 2 16 119.83089 + 35 Bend 4 3 17 120.06254 + 36 Bend 5 12 9 124.34470 + 37 Bend 5 12 13 108.75879 + 38 Bend 6 1 15 120.19508 + 39 Bend 6 7 13 122.69678 + 40 Bend 6 11 8 125.01994 + 41 Bend 6 11 10 114.98063 + 42 Bend 7 2 16 120.26155 + 43 Bend 7 6 11 125.17733 + 44 Bend 7 13 12 112.52262 + 45 Bend 8 11 10 119.99502 + 46 Bend 9 12 13 126.89496 + 47 Bend 11 10 14 103.14379 + 48 Bend 12 5 19 109.88800 + 49 Bend 12 5 20 109.29726 + 50 Bend 12 5 21 109.85201 + 51 Bend 19 5 20 108.46529 + 52 Bend 19 5 21 110.68393 + 53 Bend 20 5 21 108.61756 + 54 Torsion 1 3 4 2 0.32538 + 55 Torsion 1 3 4 18 -179.82507 + 56 Torsion 1 6 7 2 1.58226 + 57 Torsion 1 6 7 13 178.89757 + 58 Torsion 1 6 11 8 2.95360 + 59 Torsion 1 6 11 10 -176.27860 + 60 Torsion 2 4 3 17 -179.75449 + 61 Torsion 2 7 6 11 -177.97329 + 62 Torsion 2 7 13 12 -96.24341 + 63 Torsion 3 1 6 7 -0.75741 + 64 Torsion 3 1 6 11 178.83657 + 65 Torsion 3 4 2 7 0.48892 + 66 Torsion 3 4 2 16 -179.98290 + 67 Torsion 4 2 7 6 -1.46663 + 68 Torsion 4 2 7 13 -178.94705 + 69 Torsion 4 3 1 6 -0.18514 + 70 Torsion 4 3 1 15 179.67085 + 71 Torsion 5 12 13 7 -177.58841 + 72 Torsion 6 1 3 17 179.89457 + 73 Torsion 6 7 2 16 179.00725 + 74 Torsion 6 7 13 12 86.32370 + 75 Torsion 6 11 10 14 179.86293 + 76 Torsion 7 2 4 18 -179.36060 + 77 Torsion 7 6 1 15 179.38837 + 78 Torsion 7 6 11 8 -177.48378 + 79 Torsion 7 6 11 10 3.28402 + 80 Torsion 7 13 12 9 2.85199 + 81 Torsion 8 11 10 14 0.58895 + 82 Torsion 9 12 5 19 -120.54640 + 83 Torsion 9 12 5 20 -1.62988 + 84 Torsion 9 12 5 21 117.45096 + 85 Torsion 11 6 1 15 -1.01765 + 86 Torsion 11 6 7 13 -0.65797 + 87 Torsion 13 7 2 16 1.52682 + 88 Torsion 13 12 5 19 59.88018 + 89 Torsion 13 12 5 20 178.79669 + 90 Torsion 13 12 5 21 -62.12247 + 91 Torsion 15 1 3 17 -0.24944 + 92 Torsion 16 2 4 18 0.16757 + 93 Torsion 17 3 4 18 0.09506 + + + XYZ format geometry + ------------------- + 21 + geometry + C -0.34403900 -2.27310618 0.26462859 + C 1.91336910 -0.79524910 -0.44000201 + C 0.91635871 -2.87856280 0.25609651 + C 2.04321909 -2.14031750 -0.09936595 + C 0.52922494 3.42867473 -0.19480781 + C -0.49484938 -0.91895040 -0.07869569 + C 0.65205858 -0.18697342 -0.41409530 + O -2.86935828 -1.00811368 0.27059724 + O 0.75615091 1.70622218 1.47812661 + O -1.99692488 0.89375558 -0.47165751 + C -1.87892965 -0.38109071 -0.06337777 + C 0.64246342 2.01785472 0.29987547 + O 0.60584838 1.15733227 -0.79111839 + H -2.95963675 1.06408861 -0.39551839 + H -1.21358169 -2.86856406 0.54020923 + H 2.79279732 -0.22060266 -0.71730755 + H 1.01509436 -3.92729287 0.52625027 + H 3.02250511 -2.61230183 -0.10857311 + H -0.41157687 3.55865400 -0.73558965 + H 0.53552993 4.11306795 0.65933145 + H 1.37988476 3.66570406 -0.83792200 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.64241 | 1.39830 + 4 C | 2 C | 2.63351 | 1.39359 + 4 C | 3 C | 2.63288 | 1.39326 + 6 C | 1 C | 2.65529 | 1.40512 + 7 C | 2 C | 2.64668 | 1.40056 + 7 C | 6 C | 2.64810 | 1.40131 + 11 C | 6 C | 2.80623 | 1.48499 + 11 C | 8 O | 2.30333 | 1.21887 + 11 C | 10 O | 2.53945 | 1.34382 + 12 C | 5 C | 2.83330 | 1.49932 + 12 C | 9 O | 2.31313 | 1.22406 + 13 O | 7 C | 2.63983 | 1.39694 + 13 O | 12 C | 2.62672 | 1.39000 + 14 H | 10 O | 1.85311 | 0.98062 + 15 H | 1 C | 2.05852 | 1.08932 + 16 H | 2 C | 2.05321 | 1.08651 + 17 H | 3 C | 2.05500 | 1.08746 + 18 H | 4 C | 2.05438 | 1.08713 + 19 H | 5 C | 2.06530 | 1.09291 + 20 H | 5 C | 2.06835 | 1.09453 + 21 H | 5 C | 2.06439 | 1.09243 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 120.83 + 3 C | 1 C | 15 H | 118.97 + 6 C | 1 C | 15 H | 120.20 + 4 C | 2 C | 7 C | 119.91 + 4 C | 2 C | 16 H | 119.83 + 7 C | 2 C | 16 H | 120.26 + 1 C | 3 C | 4 C | 120.08 + 1 C | 3 C | 17 H | 119.86 + 4 C | 3 C | 17 H | 120.06 + 2 C | 4 C | 3 C | 119.90 + 2 C | 4 C | 18 H | 120.06 + 3 C | 4 C | 18 H | 120.04 + 12 C | 5 C | 19 H | 109.89 + 12 C | 5 C | 20 H | 109.30 + 12 C | 5 C | 21 H | 109.85 + 19 H | 5 C | 20 H | 108.47 + 19 H | 5 C | 21 H | 110.68 + 20 H | 5 C | 21 H | 108.62 + 1 C | 6 C | 7 C | 118.30 + 1 C | 6 C | 11 C | 116.52 + 7 C | 6 C | 11 C | 125.18 + 2 C | 7 C | 6 C | 120.97 + 2 C | 7 C | 13 O | 116.28 + 6 C | 7 C | 13 O | 122.70 + 11 C | 10 O | 14 H | 103.14 + 6 C | 11 C | 8 O | 125.02 + 6 C | 11 C | 10 O | 114.98 + 8 O | 11 C | 10 O | 120.00 + 5 C | 12 C | 9 O | 124.34 + 5 C | 12 C | 13 O | 108.76 + 9 O | 12 C | 13 O | 126.89 + 7 C | 13 O | 12 C | 112.52 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + aspirin + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = **** + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.34403900 -2.27310618 0.26462859 + 2 C 6.0000 1.91336910 -0.79524910 -0.44000201 + 3 C 6.0000 0.91635871 -2.87856280 0.25609651 + 4 C 6.0000 2.04321909 -2.14031750 -0.09936595 + 5 C 6.0000 0.52922494 3.42867473 -0.19480781 + 6 C 6.0000 -0.49484938 -0.91895040 -0.07869569 + 7 C 6.0000 0.65205858 -0.18697342 -0.41409530 + 8 O 8.0000 -2.86935828 -1.00811368 0.27059724 + 9 O 8.0000 0.75615091 1.70622218 1.47812661 + 10 O 8.0000 -1.99692488 0.89375558 -0.47165751 + 11 C 6.0000 -1.87892965 -0.38109071 -0.06337777 + 12 C 6.0000 0.64246342 2.01785472 0.29987547 + 13 O 8.0000 0.60584838 1.15733227 -0.79111839 + 14 H 1.0000 -2.95963675 1.06408861 -0.39551839 + 15 H 1.0000 -1.21358169 -2.86856406 0.54020923 + 16 H 1.0000 2.79279732 -0.22060266 -0.71730755 + 17 H 1.0000 1.01509436 -3.92729287 0.52625027 + 18 H 1.0000 3.02250511 -2.61230183 -0.10857311 + 19 H 1.0000 -0.41157687 3.55865400 -0.73558965 + 20 H 1.0000 0.53552993 4.11306795 0.65933145 + 21 H 1.0000 1.37988476 3.66570406 -0.83792200 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 782.6612217760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -641.94555658 + + Non-variational initial energy + ------------------------------ + + Total energy = -649.422666 + 1-e energy = -2429.841184 + 2-e energy = 997.757296 + HOMO = -0.261001 + LUMO = -0.026177 + + + Starting SCF solution at 4.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12940 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.994D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.3658386142 2.06D+00 3.07D-01 13.0 + 2 -644.6212777197 6.42D-01 6.66D-02 14.0 + 3 -644.6605866273 6.01D-02 1.05D-02 15.4 + 4 -644.6612047661 1.85D-03 3.46D-04 17.5 + 5 -644.6612051859 7.10D-06 2.27D-06 20.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.661205185865 + One-electron energy = -2434.035975932339 + Two-electron energy = 1006.713548970520 + Nuclear repulsion energy = 782.661221775955 + + Time for solution = 17.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6346 + 2 -20.6304 + 3 -20.5809 + 4 -20.5743 + 5 -11.4243 + 6 -11.4205 + 7 -11.3425 + 8 -11.2831 + 9 -11.2734 + 10 -11.2729 + 11 -11.2643 + 12 -11.2602 + 13 -11.2486 + 14 -1.5035 + 15 -1.4878 + 16 -1.3943 + 17 -1.3823 + 18 -1.1848 + 19 -1.0702 + 20 -1.0572 + 21 -1.0151 + 22 -0.9176 + 23 -0.8691 + 24 -0.8275 + 25 -0.7959 + 26 -0.7307 + 27 -0.7197 + 28 -0.7014 + 29 -0.6947 + 30 -0.6759 + 31 -0.6657 + 32 -0.6488 + 33 -0.6330 + 34 -0.6236 + 35 -0.5967 + 36 -0.5859 + 37 -0.5679 + 38 -0.5619 + 39 -0.5325 + 40 -0.5235 + 41 -0.5209 + 42 -0.4855 + 43 -0.4762 + 44 -0.4668 + 45 -0.4575 + 46 -0.3664 + 47 -0.3539 + 48 0.0723 + 49 0.1220 + 50 0.1560 + 51 0.2128 + 52 0.2165 + 53 0.2282 + 54 0.2508 + 55 0.2797 + 56 0.2900 + 57 0.3079 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 15 Occ=2.000000D+00 E=-1.487763D+00 + MO Center= 3.9D-01, 1.2D+00, -6.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.410755 13 O s 110 0.332908 13 O s + 78 0.213065 9 O s 101 0.211082 12 C s + 74 0.207707 9 O s 109 -0.157472 13 O s + + Vector 16 Occ=2.000000D+00 E=-1.394259D+00 + MO Center= 6.4D-01, 1.5D+00, 6.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.396409 9 O s 74 0.370412 9 O s + 114 -0.339955 13 O s 110 -0.246771 13 O s + 104 0.211231 12 C pz 73 -0.169465 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382251D+00 + MO Center= -2.4D+00, -2.2D-01, -3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.402377 8 O s 87 -0.378052 10 O s + 65 0.350414 8 O s 83 -0.293109 10 O s + 94 -0.175383 11 C py 64 -0.162548 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.184817D+00 + MO Center= 6.2D-01, -1.4D+00, -8.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.204767 6 C s 2 0.183268 1 C s + 56 0.174548 7 C s 29 0.171311 4 C s + 20 0.169842 3 C s 11 0.168924 2 C s + + Vector 19 Occ=2.000000D+00 E=-1.070224D+00 + MO Center= 5.5D-01, -1.1D+00, -1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.245670 6 C s 29 -0.240549 4 C s + 51 0.165165 6 C s 33 -0.164295 4 C s + + Vector 20 Occ=2.000000D+00 E=-1.057213D+00 + MO Center= 6.0D-01, 2.7D-01, -1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.194267 5 C s 2 0.192794 1 C s + 42 0.185880 5 C s 11 -0.175945 2 C s + 56 -0.170114 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.015148D+00 + MO Center= 6.6D-01, 9.5D-01, -7.6D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.266822 5 C s 38 0.262549 5 C s + 20 -0.173662 3 C s 11 0.150788 2 C s + + Vector 22 Occ=2.000000D+00 E=-9.176161D-01 + MO Center= -2.3D-01, -7.1D-01, -1.5D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218490 11 C s 29 0.192031 4 C s + 33 0.168808 4 C s 84 0.152714 10 O px + 93 0.152426 11 C px 48 -0.151321 6 C px + 96 0.151485 11 C s + + Vector 23 Occ=2.000000D+00 E=-8.691298D-01 + MO Center= 6.4D-01, -3.9D-01, -1.7D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.228005 13 O py 20 -0.165280 3 C s + 11 0.157762 2 C s 49 -0.155708 6 C py + 15 0.154476 2 C s 31 0.150656 4 C py + + Vector 24 Occ=2.000000D+00 E=-8.275215D-01 + MO Center= -1.3D-01, -4.0D-01, -2.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.193754 7 C px 85 -0.183804 10 O py + 48 -0.170573 6 C px 92 0.170008 11 C s + + Vector 25 Occ=2.000000D+00 E=-7.958662D-01 + MO Center= 1.6D-01, 4.0D-02, -1.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.175953 10 O py 101 -0.174720 12 C s + 112 -0.166756 13 O py + + Vector 26 Occ=2.000000D+00 E=-7.306989D-01 + MO Center= -1.5D-01, -4.8D-01, 3.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.211002 10 O py 94 -0.202038 11 C py + 78 -0.176191 9 O s 13 0.153436 2 C py + 22 -0.151695 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.197277D-01 + MO Center= -1.2D+00, -2.9D-01, -9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.298228 8 O s 84 0.268964 10 O px + 111 -0.179572 13 O px 66 -0.175211 8 O px + 88 0.166604 10 O px 67 -0.159195 8 O py + 65 0.155876 8 O s 92 -0.152677 11 C s + + Vector 28 Occ=2.000000D+00 E=-7.014282D-01 + MO Center= 2.4D-01, 2.7D-01, 2.5D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.253036 9 O s 77 0.240850 9 O pz + 112 0.187183 13 O py 104 -0.163007 12 C pz + 30 -0.152770 4 C px + + Vector 29 Occ=2.000000D+00 E=-6.947488D-01 + MO Center= 5.5D-01, 1.9D+00, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.280153 9 O py 103 0.276610 12 C py + 113 -0.257584 13 O pz 42 -0.220687 5 C s + 107 0.187823 12 C py 40 -0.183065 5 C py + 117 -0.154172 13 O pz 80 0.150181 9 O py + + Vector 30 Occ=2.000000D+00 E=-6.759061D-01 + MO Center= 1.5D-02, -3.6D-01, -3.0D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.192527 10 O px 111 0.188784 13 O px + 57 0.163503 7 C px 22 0.158331 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.657006D-01 + MO Center= 2.9D-01, -5.6D-01, 4.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.210858 8 O px 30 -0.188571 4 C px + 51 -0.173075 6 C s 22 0.161539 3 C py + 111 -0.161785 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.487729D-01 + MO Center= -1.8D+00, 1.5D-01, -1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399128 10 O pz 90 0.275339 10 O pz + 95 0.260801 11 C pz 68 0.234115 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.329915D-01 + MO Center= 4.9D-01, -3.8D-03, -2.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.226871 2 C px 3 0.216984 1 C px + 39 0.177054 5 C px 57 -0.161412 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.235747D-01 + MO Center= 5.6D-01, -2.5D-01, -5.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.241291 1 C py 13 0.194030 2 C py + 49 -0.188017 6 C py 39 -0.180865 5 C px + 122 0.162286 16 H s + + Vector 35 Occ=2.000000D+00 E=-5.967177D-01 + MO Center= -1.2D+00, -2.0D-01, -1.3D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287868 10 O px 66 0.268069 8 O px + 93 -0.225156 11 C px 88 0.181309 10 O px + 70 0.172327 8 O px 85 0.157770 10 O py + 52 0.151788 6 C px + + Vector 36 Occ=2.000000D+00 E=-5.858671D-01 + MO Center= 6.5D-01, 1.1D+00, 1.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.318631 9 O pz 113 0.266148 13 O pz + 104 -0.223333 12 C pz 117 0.202847 13 O pz + 81 0.196420 9 O pz 103 0.171061 12 C py + 41 0.167286 5 C pz 58 0.161050 7 C py + 22 0.150033 3 C py + + Vector 37 Occ=2.000000D+00 E=-5.679078D-01 + MO Center= 5.1D-01, 2.4D+00, 3.9D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.333402 5 C pz 130 0.262135 20 H s + 40 0.209639 5 C py 131 0.196750 20 H s + 45 0.180077 5 C pz + + Vector 38 Occ=2.000000D+00 E=-5.619346D-01 + MO Center= 7.2D-01, 9.3D-01, -3.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.305142 13 O px 39 -0.274260 5 C px + 115 0.215164 13 O px 21 -0.201815 3 C px + 3 0.176746 1 C px 30 0.176822 4 C px + 43 -0.170630 5 C px 132 -0.162652 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.324543D-01 + MO Center= 7.1D-01, -8.5D-01, -5.8D-03, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.227011 4 C py 22 -0.187803 3 C py + 4 0.184492 1 C py 13 -0.183460 2 C py + 124 0.158124 17 H s 112 -0.150546 13 O py + + Vector 40 Occ=2.000000D+00 E=-5.234508D-01 + MO Center= 6.5D-01, -4.8D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.220077 9 O px 30 -0.208687 4 C px + 21 0.199905 3 C px 57 -0.192130 7 C px + 3 -0.190469 1 C px 12 0.160958 2 C px + 79 0.158070 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.209088D-01 + MO Center= 3.1D-01, -8.8D-01, -1.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.198296 10 O pz 5 -0.185154 1 C pz + 32 -0.179398 4 C pz 113 0.175968 13 O pz + 50 -0.165978 6 C pz 90 0.160505 10 O pz + 59 -0.157442 7 C pz + + Vector 42 Occ=2.000000D+00 E=-4.855091D-01 + MO Center= -1.8D+00, -3.9D-01, -2.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.407965 8 O pz 86 -0.336634 10 O pz + 72 0.314676 8 O pz 90 -0.289789 10 O pz + 95 0.152554 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.762099D-01 + MO Center= 1.7D-01, 9.3D-01, 3.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.378781 13 O px 75 -0.373395 9 O px + 115 0.318612 13 O px 79 -0.292425 9 O px + 67 0.206077 8 O py + + Vector 44 Occ=2.000000D+00 E=-4.668038D-01 + MO Center= -1.8D+00, -4.4D-01, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.404372 8 O py 66 -0.302435 8 O px + 71 0.294540 8 O py 52 -0.266469 6 C px + 70 -0.205765 8 O px 85 0.204274 10 O py + 89 0.200815 10 O py 48 -0.194284 6 C px + 87 -0.184169 10 O s 51 0.171171 6 C s + + Vector 45 Occ=2.000000D+00 E=-4.574723D-01 + MO Center= 5.5D-01, 1.7D+00, 8.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.534367 9 O py 80 0.388667 9 O py + 117 0.197933 13 O pz 40 0.188035 5 C py + 113 0.187113 13 O pz 114 0.184041 13 O s + 42 -0.153975 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.664090D-01 + MO Center= 5.3D-01, -1.4D+00, -7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.319760 6 C pz 32 -0.284308 4 C pz + 54 0.284892 6 C pz 36 -0.235267 4 C pz + 14 -0.178981 2 C pz 68 -0.157447 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.539202D-01 + MO Center= 7.9D-01, -1.5D+00, -9.2D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.283529 7 C pz 23 -0.276367 3 C pz + 14 0.257825 2 C pz 5 -0.248587 1 C pz + 27 -0.238655 3 C pz 18 0.222198 2 C pz + 63 0.209459 7 C pz 9 -0.207316 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.225233D-02 + MO Center= -1.5D-01, -1.2D+00, -5.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.410716 4 C pz 54 0.364368 6 C pz + 9 -0.307204 1 C pz 63 -0.279166 7 C pz + 99 0.262313 11 C pz 32 0.256302 4 C pz + 95 0.256320 11 C pz 72 -0.253233 8 O pz + 50 0.215033 6 C pz 59 -0.207369 7 C pz + + Vector 49 Occ=0.000000D+00 E= 1.219938D-01 + MO Center= 7.8D-01, -1.4D+00, -7.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.477797 1 C pz 18 0.475501 2 C pz + 27 -0.456660 3 C pz 63 -0.444260 7 C pz + 59 -0.299382 7 C pz 5 0.265480 1 C pz + 14 0.262983 2 C pz 23 -0.249391 3 C pz + 62 -0.196177 7 C py 105 0.181861 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.560020D-01 + MO Center= 6.4D-01, 2.0D+00, 3.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.601650 12 C px 102 0.496840 12 C px + 79 -0.456537 9 O px 129 0.453704 19 H s + 133 -0.441614 21 H s 75 -0.348463 9 O px + 43 0.256792 5 C px 61 -0.241245 7 C px + 51 -0.197275 6 C s 15 0.194508 2 C s + + Vector 51 Occ=0.000000D+00 E= 2.127714D-01 + MO Center= -1.8D+00, 4.2D-01, -2.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.256380 14 H s 87 -0.738830 10 O s + 42 -0.484228 5 C s 96 0.466105 11 C s + 60 -0.445554 7 C s 52 0.434080 6 C px + 125 0.434321 17 H s 88 0.418565 10 O px + 123 0.411662 16 H s 129 0.391011 19 H s + + Vector 52 Occ=0.000000D+00 E= 2.164672D-01 + MO Center= -6.7D-01, -8.8D-01, -1.1D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.531934 11 C pz 36 -0.493843 4 C pz + 119 -0.441324 14 H s 95 0.397213 11 C pz + 27 0.390755 3 C pz 72 -0.336895 8 O pz + 18 0.309885 2 C pz 42 0.304329 5 C s + 54 -0.288104 6 C pz 87 0.251317 10 O s + + Vector 53 Occ=0.000000D+00 E= 2.282431D-01 + MO Center= 1.1D+00, -1.5D+00, -1.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.102948 18 H s 33 -0.873920 4 C s + 125 0.871818 17 H s 123 0.857923 16 H s + 24 -0.753875 3 C s 15 -0.624249 2 C s + 119 -0.612190 14 H s 121 0.541293 15 H s + 42 0.524950 5 C s 6 -0.473521 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.508445D-01 + MO Center= 4.5D-01, 3.2D+00, -4.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.301975 5 C s 133 -1.358489 21 H s + 129 -0.931957 19 H s 131 -0.908063 20 H s + 105 -0.597738 12 C s 119 0.523111 14 H s + 123 -0.481588 16 H s 16 0.376061 2 C px + 44 0.367973 5 C py 114 0.326014 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.796589D-01 + MO Center= 1.2D+00, -1.5D+00, 6.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.435881 16 H s 24 1.304057 3 C s + 125 -1.279957 17 H s 121 -0.991353 15 H s + 15 -0.883964 2 C s 131 -0.678344 20 H s + 16 -0.673664 2 C px 7 -0.603229 1 C px + 6 0.558858 1 C s 17 -0.553233 2 C py + + Vector 56 Occ=0.000000D+00 E= 2.899594D-01 + MO Center= 5.8D-01, 1.8D+00, 8.4D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.421586 20 H s 45 -1.046554 5 C pz + 127 0.834796 18 H s 129 -0.827258 19 H s + 33 -0.782894 4 C s 121 -0.747900 15 H s + 6 0.624529 1 C s 133 -0.624228 21 H s + 114 -0.475958 13 O s 7 -0.462604 1 C px + + Vector 57 Occ=0.000000D+00 E= 3.079160D-01 + MO Center= 1.9D+00, -9.5D-01, -1.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.719588 18 H s 123 -1.385463 16 H s + 6 1.327662 1 C s 34 -1.174849 4 C px + 16 0.992091 2 C px 33 -0.949849 4 C s + 121 -0.781310 15 H s 131 -0.673298 20 H s + 129 0.610835 19 H s 15 0.557596 2 C s + + Vector 58 Occ=0.000000D+00 E= 3.146972D-01 + MO Center= 5.1D-01, -4.3D-01, 8.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.485321 17 H s 26 1.199470 3 C py + 121 -1.106390 15 H s 15 0.859216 2 C s + 16 -0.851819 2 C px 129 -0.827227 19 H s + 60 -0.820138 7 C s 133 0.819602 21 H s + 43 -0.809840 5 C px 62 0.796363 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.250287D-01 + MO Center= 5.1D-01, 1.2D+00, -3.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 1.318990 19 H s 133 -1.280199 21 H s + 43 1.250669 5 C px 121 -1.045211 15 H s + 125 0.979509 17 H s 26 0.915424 3 C py + 7 -0.757085 1 C px 123 0.756256 16 H s + 127 -0.720552 18 H s 34 0.667665 4 C px + + Vector 60 Occ=0.000000D+00 E= 3.418339D-01 + MO Center= 3.3D-01, 1.3D-01, -1.9D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.685976 12 C s 44 0.889242 5 C py + 121 0.765891 15 H s 114 -0.750445 13 O s + 15 -0.609590 2 C s 9 -0.595205 1 C pz + 131 -0.522531 20 H s 125 -0.517170 17 H s + 27 0.494701 3 C pz 8 0.456362 1 C py + + Vector 61 Occ=0.000000D+00 E= 3.660335D-01 + MO Center= 3.7D-01, -7.8D-01, -6.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.745135 1 C py 62 0.719545 7 C py + 114 -0.691344 13 O s 121 0.687497 15 H s + 24 0.668852 3 C s 35 0.633398 4 C py + 15 -0.606743 2 C s 54 -0.565414 6 C pz + 96 -0.556073 11 C s 52 -0.483122 6 C px + + Vector 62 Occ=0.000000D+00 E= 4.010990D-01 + MO Center= 4.7D-01, 2.3D+00, -1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.414072 12 C s 42 -1.863991 5 C s + 44 1.696214 5 C py 107 1.411109 12 C py + 45 -0.849591 5 C pz 96 0.600988 11 C s + 63 0.440358 7 C pz 108 -0.403256 12 C pz + 24 -0.400815 3 C s 33 -0.387294 4 C s + + Vector 63 Occ=0.000000D+00 E= 4.102269D-01 + MO Center= 5.3D-01, -9.2D-01, -5.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.131826 7 C s 24 1.520747 3 C s + 33 -1.343737 4 C s 26 1.202140 3 C py + 15 -1.105033 2 C s 34 0.936198 4 C px + 51 -0.913299 6 C s 16 0.893690 2 C px + 125 0.812017 17 H s 17 -0.787113 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.175313D-01 + MO Center= -6.1D-01, 7.3D-02, 2.1D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.399769 11 C s 33 -1.292705 4 C s + 6 1.157445 1 C s 42 1.124650 5 C s + 107 -1.099417 12 C py 25 0.815985 3 C px + 52 0.730613 6 C px 78 -0.722218 9 O s + 69 -0.687517 8 O s 44 -0.664689 5 C py + + Vector 65 Occ=0.000000D+00 E= 4.481705D-01 + MO Center= -5.3D-02, -9.0D-01, 1.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.855087 1 C s 33 -1.411701 4 C s + 25 1.246017 3 C px 53 1.115022 6 C py + 34 0.860548 4 C px 69 0.834064 8 O s + 123 0.816061 16 H s 107 0.804672 12 C py + 78 0.785797 9 O s 8 0.741781 1 C py + + Vector 66 Occ=0.000000D+00 E= 4.654116D-01 + MO Center= -4.7D-01, -1.9D-01, -5.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.085954 11 C s 33 1.666213 4 C s + 60 -1.461666 7 C s 69 -1.183566 8 O s + 97 -1.072434 11 C px 25 -0.959552 3 C px + 17 0.947059 2 C py 107 0.802328 12 C py + 78 0.735407 9 O s 7 -0.698505 1 C px + + Vector 67 Occ=0.000000D+00 E= 4.943334D-01 + MO Center= 7.7D-01, -1.5D+00, -7.8D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.713817 2 C s 35 -1.893143 4 C py + 6 1.547794 1 C s 97 -1.473311 11 C px + 24 -1.424837 3 C s 52 -1.298765 6 C px + 8 1.210291 1 C py 53 1.168415 6 C py + 69 -1.063699 8 O s 51 -1.010533 6 C s + + Vector 68 Occ=0.000000D+00 E= 4.978814D-01 + MO Center= 4.3D-01, -4.6D-01, 1.9D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.220050 3 C s 60 -2.073243 7 C s + 53 1.754491 6 C py 8 1.626163 1 C py + 108 1.421938 12 C pz 51 -1.244521 6 C s + 7 -1.222452 1 C px 114 1.222507 13 O s + 78 -1.194916 9 O s 17 1.069967 2 C py + + Vector 69 Occ=0.000000D+00 E= 5.297603D-01 + MO Center= 3.9D-01, 8.5D-01, 1.5D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 2.344522 12 C pz 60 2.088261 7 C s + 51 1.931486 6 C s 78 -1.458909 9 O s + 17 -1.177390 2 C py 116 1.021687 13 O py + 6 -1.006566 1 C s 98 1.005770 11 C py + 8 -0.950475 1 C py 33 -0.889528 4 C s + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 17 0 8704 8704 + data(b): 2.69e+08 8.91e+06 0.00e+00 4.56e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04314512 y = -0.02902200 z = 0.01110773 + + moments of inertia (a.u.) + ------------------ + 2352.901860332041 -0.000000000000 -0.000000000001 + -0.000000000000 1663.594209381265 -0.000000000000 + -0.000000000001 -0.000000000000 3584.992328006921 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.00 0.47 0.98 + 2 C 6 6.20 2.00 0.70 2.03 0.48 0.99 + 3 C 6 6.21 2.00 0.69 2.02 0.49 1.01 + 4 C 6 6.17 2.00 0.71 2.00 0.48 0.98 + 5 C 6 6.52 2.00 0.65 2.11 0.74 1.02 + 6 C 6 6.12 2.00 0.69 2.06 0.45 0.93 + 7 C 6 5.62 2.00 0.71 1.96 0.41 0.54 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.92 2.83 1.06 1.74 + 10 O 8 8.72 2.00 0.89 2.90 1.06 1.86 + 11 C 6 5.22 2.00 0.76 1.90 0.12 0.43 + 12 C 6 5.25 2.00 0.76 1.86 0.24 0.40 + 13 O 8 8.73 2.00 0.88 2.89 1.11 1.86 + 14 H 1 0.56 0.47 0.08 + 15 H 1 0.73 0.52 0.20 + 16 H 1 0.77 0.53 0.24 + 17 H 1 0.78 0.53 0.25 + 18 H 1 0.78 0.53 0.24 + 19 H 1 0.78 0.52 0.26 + 20 H 1 0.80 0.53 0.27 + 21 H 1 0.80 0.52 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.772250 0.000000 0.000000 + 1 0 1 0 0.180087 0.000000 0.000000 + 1 0 0 1 -0.785866 0.000000 0.000000 + + 2 2 0 0 -53.233377 0.000000 778.343988 + 2 1 1 0 -6.810018 0.000000 -11.144281 + 2 1 0 1 -0.453750 0.000000 -3.193915 + 2 0 2 0 -45.396961 0.000000 1200.999151 + 2 0 1 1 -2.846426 0.000000 -11.664794 + 2 0 0 2 -62.752700 0.000000 113.104957 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.650139 -4.295548 0.500076 -0.007836 0.006980 -0.000863 + 2 C 3.615743 -1.502803 -0.831483 0.004674 -0.000037 -0.001849 + 3 C 1.731667 -5.439695 0.483952 0.006810 0.001649 -0.001548 + 4 C 3.861124 -4.044614 -0.187774 0.000295 -0.001131 0.000316 + 5 C 1.000090 6.479256 -0.368133 0.000616 -0.008460 -0.009753 + 6 C -0.935130 -1.736564 -0.148713 0.000747 0.007171 -0.001565 + 7 C 1.232212 -0.353329 -0.782527 -0.012337 0.025039 0.015634 + 8 O -5.422301 -1.905059 0.511355 -0.005666 -0.000422 0.001101 + 9 O 1.428918 3.224292 2.793254 0.003145 0.006790 0.039647 + 10 O -3.773641 1.688953 -0.891303 0.040717 0.000369 -0.008315 + 11 C -3.550662 -0.720157 -0.119767 -0.021419 0.011791 -0.000818 + 12 C 1.214080 3.813192 0.566682 0.003311 -0.031405 -0.007074 + 13 O 1.144887 2.187041 -1.494997 -0.004636 0.008290 -0.044708 + 14 H -5.592902 2.010836 -0.747421 -0.021547 -0.014057 0.007833 + 15 H -2.293337 -5.420800 1.020847 -0.008297 -0.011273 0.004216 + 16 H 5.277622 -0.416879 -1.355515 0.011809 0.002960 -0.002341 + 17 H 1.918250 -7.421507 0.994469 0.001742 -0.011111 0.002825 + 18 H 5.711706 -4.936535 -0.205173 0.009642 -0.005410 0.000321 + 19 H -0.777768 6.724881 -1.390063 -0.009834 0.002701 -0.000065 + 20 H 1.012005 7.772571 1.245956 -0.000685 0.007457 0.007685 + 21 H 2.607604 6.927176 -1.583443 0.008748 0.002107 -0.000679 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.17 | + ---------------------------------------- + | WALL | 0.09 | 15.17 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -644.66120519 0.0D+00 0.03673 0.00776 0.00000 0.00000 54.0 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39830 0.01754 + 2 Stretch 1 6 1.40512 0.01143 + 3 Stretch 1 15 1.08932 0.01385 + 4 Stretch 2 4 1.39359 0.00965 + 5 Stretch 2 7 1.40056 0.01967 + 6 Stretch 2 16 1.08651 0.01172 + 7 Stretch 3 4 1.39326 0.00801 + 8 Stretch 3 17 1.08746 0.01158 + 9 Stretch 4 18 1.08713 0.01103 + 10 Stretch 5 12 1.49932 0.00460 + 11 Stretch 5 19 1.09291 0.00882 + 12 Stretch 5 20 1.09453 0.01066 + 13 Stretch 5 21 1.09243 0.00767 + 14 Stretch 6 7 1.40131 0.00938 + 15 Stretch 6 11 1.48499 0.00654 + 16 Stretch 7 13 1.39694 -0.00804 + 17 Stretch 8 11 1.21887 0.00512 + 18 Stretch 9 12 1.22406 0.03673 + 19 Stretch 10 11 1.34382 -0.01452 + 20 Stretch 10 14 0.98062 0.01932 + 21 Stretch 12 13 1.39000 0.01061 + 22 Bend 1 3 4 120.07641 0.00193 + 23 Bend 1 3 17 119.86100 -0.00059 + 24 Bend 1 6 7 118.29708 -0.00058 + 25 Bend 1 6 11 116.52421 0.00157 + 26 Bend 2 4 3 119.89551 0.00004 + 27 Bend 2 4 18 120.05964 0.00040 + 28 Bend 2 7 6 120.97359 -0.00010 + 29 Bend 2 7 13 116.27901 -0.00116 + 30 Bend 3 1 6 120.83337 -0.00087 + 31 Bend 3 1 15 118.97138 -0.00211 + 32 Bend 3 4 18 120.04468 -0.00044 + 33 Bend 4 2 7 119.90586 -0.00042 + 34 Bend 4 2 16 119.83089 -0.00199 + 35 Bend 4 3 17 120.06254 -0.00134 + 36 Bend 5 12 9 124.34470 -0.00662 + 37 Bend 5 12 13 108.75879 -0.00719 + 38 Bend 6 1 15 120.19508 0.00298 + 39 Bend 6 7 13 122.69678 0.00127 + 40 Bend 6 11 8 125.01994 0.00432 + 41 Bend 6 11 10 114.98063 -0.00537 + 42 Bend 7 2 16 120.26155 0.00240 + 43 Bend 7 6 11 125.17733 -0.00099 + 44 Bend 7 13 12 112.52262 -0.02761 + 45 Bend 8 11 10 119.99502 0.00104 + 46 Bend 9 12 13 126.89496 0.01382 + 47 Bend 11 10 14 103.14379 -0.01834 + 48 Bend 12 5 19 109.88800 0.00068 + 49 Bend 12 5 20 109.29726 0.00008 + 50 Bend 12 5 21 109.85201 -0.00057 + 51 Bend 19 5 20 108.46529 -0.00144 + 52 Bend 19 5 21 110.68393 0.00197 + 53 Bend 20 5 21 108.61756 -0.00075 + 54 Torsion 1 3 4 2 0.32538 0.00012 + 55 Torsion 1 3 4 18 -179.82507 -0.00002 + 56 Torsion 1 6 7 2 1.58226 0.00044 + 57 Torsion 1 6 7 13 178.89757 0.00066 + 58 Torsion 1 6 11 8 2.95360 0.00054 + 59 Torsion 1 6 11 10 -176.27860 0.00140 + 60 Torsion 2 4 3 17 -179.75449 0.00002 + 61 Torsion 2 7 6 11 -177.97329 0.00089 + 62 Torsion 2 7 13 12 -96.24341 0.00191 + 63 Torsion 3 1 6 7 -0.75741 -0.00026 + 64 Torsion 3 1 6 11 178.83657 -0.00069 + 65 Torsion 3 4 2 7 0.48892 0.00006 + 66 Torsion 3 4 2 16 -179.98290 -0.00029 + 67 Torsion 4 2 7 6 -1.46663 -0.00040 + 68 Torsion 4 2 7 13 -178.94705 -0.00067 + 69 Torsion 4 3 1 6 -0.18514 -0.00007 + 70 Torsion 4 3 1 15 179.67085 -0.00027 + 71 Torsion 5 12 13 7 -177.58841 0.00013 + 72 Torsion 6 1 3 17 179.89457 0.00003 + 73 Torsion 6 7 2 16 179.00725 -0.00002 + 74 Torsion 6 7 13 12 86.32370 0.00168 + 75 Torsion 6 11 10 14 179.86293 -0.00031 + 76 Torsion 7 2 4 18 -179.36060 0.00020 + 77 Torsion 7 6 1 15 179.38837 -0.00005 + 78 Torsion 7 6 11 8 -177.48378 0.00008 + 79 Torsion 7 6 11 10 3.28402 0.00094 + 80 Torsion 7 13 12 9 2.85199 0.00023 + 81 Torsion 8 11 10 14 0.58895 0.00047 + 82 Torsion 9 12 5 19 -120.54640 0.00125 + 83 Torsion 9 12 5 20 -1.62988 -0.00005 + 84 Torsion 9 12 5 21 117.45096 -0.00127 + 85 Torsion 11 6 1 15 -1.01765 -0.00048 + 86 Torsion 11 6 7 13 -0.65797 0.00112 + 87 Torsion 13 7 2 16 1.52682 -0.00029 + 88 Torsion 13 12 5 19 59.88018 0.00124 + 89 Torsion 13 12 5 20 178.79669 -0.00007 + 90 Torsion 13 12 5 21 -62.12247 -0.00128 + 91 Torsion 15 1 3 17 -0.24944 -0.00017 + 92 Torsion 16 2 4 18 0.16757 -0.00015 + 93 Torsion 17 3 4 18 0.09506 -0.00012 + + Restricting large step in mode 20 eval= 5.5D-02 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 27 eval= 6.1D-02 step= 4.6D-01 new= 3.0D-01 + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 54.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 54.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12940 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.972D+06 #integrals = 2.213D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6491637183 4.57D-01 5.34D-02 45.8 + 2 -644.6729144082 3.54D-02 4.21D-03 47.0 + 3 -644.6731000415 8.89D-04 2.79D-04 49.0 + 4 -644.6731002671 3.70D-06 9.57D-07 51.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.673100267069 + One-electron energy = -2435.901707990017 + Two-electron energy = 1007.709541070300 + Nuclear repulsion energy = 783.519066652647 + + Time for solution = 15.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6189 + 2 -20.6157 + 3 -20.5709 + 4 -20.5695 + 5 -11.4222 + 6 -11.4136 + 7 -11.3395 + 8 -11.2772 + 9 -11.2675 + 10 -11.2646 + 11 -11.2562 + 12 -11.2534 + 13 -11.2477 + 14 -1.4956 + 15 -1.4876 + 16 -1.3923 + 17 -1.3794 + 18 -1.1928 + 19 -1.0726 + 20 -1.0623 + 21 -1.0237 + 22 -0.9218 + 23 -0.8748 + 24 -0.8335 + 25 -0.8016 + 26 -0.7349 + 27 -0.7134 + 28 -0.7018 + 29 -0.6921 + 30 -0.6743 + 31 -0.6676 + 32 -0.6432 + 33 -0.6374 + 34 -0.6275 + 35 -0.5902 + 36 -0.5852 + 37 -0.5775 + 38 -0.5628 + 39 -0.5382 + 40 -0.5258 + 41 -0.5195 + 42 -0.4836 + 43 -0.4714 + 44 -0.4632 + 45 -0.4557 + 46 -0.3656 + 47 -0.3555 + 48 0.0754 + 49 0.1291 + 50 0.1713 + 51 0.2151 + 52 0.2205 + 53 0.2333 + 54 0.2531 + 55 0.2837 + 56 0.2933 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495635D+00 + MO Center= -6.5D-02, 1.1D+00, 2.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.313205 13 O s 110 0.255504 13 O s + 78 0.246640 9 O s 74 0.241112 9 O s + 101 0.211031 12 C s 87 0.180712 10 O s + 83 0.164356 10 O s + + Vector 15 Occ=2.000000D+00 E=-1.487629D+00 + MO Center= -1.5D+00, 3.8D-01, 5.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.313418 10 O s 83 0.276369 10 O s + 65 0.231343 8 O s 69 0.221049 8 O s + 92 0.216273 11 C s 114 -0.156641 13 O s + 78 -0.152472 9 O s 74 -0.151091 9 O s + + Vector 16 Occ=2.000000D+00 E=-1.392312D+00 + MO Center= 5.9D-01, 1.4D+00, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.422213 13 O s 78 -0.328268 9 O s + 74 -0.317305 9 O s 110 0.313701 13 O s + 104 -0.208887 12 C pz + + Vector 17 Occ=2.000000D+00 E=-1.379379D+00 + MO Center= -2.3D+00, -1.4D-01, -2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.396018 10 O s 69 -0.381133 8 O s + 65 -0.330562 8 O s 83 0.316223 10 O s + 94 0.180658 11 C py 64 0.153472 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.192786D+00 + MO Center= 6.5D-01, -1.4D+00, -7.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202091 6 C s 2 0.184222 1 C s + 56 0.174800 7 C s 11 0.170891 2 C s + 20 0.170422 3 C s 29 0.170881 4 C s + + Vector 19 Occ=2.000000D+00 E=-1.072618D+00 + MO Center= 5.5D-01, -1.2D+00, -9.1D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.248577 6 C s 29 -0.240332 4 C s + 51 0.167820 6 C s 33 -0.162175 4 C s + + Vector 20 Occ=2.000000D+00 E=-1.062263D+00 + MO Center= 6.2D-01, 1.4D-01, -1.2D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.197191 1 C s 38 0.188755 5 C s + 42 0.183364 5 C s 11 -0.181820 2 C s + 56 -0.175014 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.023699D+00 + MO Center= 6.4D-01, 1.2D+00, -1.1D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.274929 5 C s 42 0.273856 5 C s + 20 -0.167636 3 C s 103 0.152638 12 C py + + Vector 22 Occ=2.000000D+00 E=-9.218472D-01 + MO Center= -2.5D-01, -7.3D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.221735 11 C s 29 0.191915 4 C s + 33 0.161857 4 C s 84 0.156190 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.748172D-01 + MO Center= 5.9D-01, -4.4D-01, -1.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.233443 13 O py 20 -0.170609 3 C s + 49 -0.157524 6 C py 11 0.153676 2 C s + 31 0.150862 4 C py + + Vector 24 Occ=2.000000D+00 E=-8.335124D-01 + MO Center= -1.7D-01, -5.7D-01, -1.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.204414 7 C px 85 -0.201653 10 O py + 92 0.162745 11 C s 48 -0.155194 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.015904D-01 + MO Center= 1.4D-01, -8.1D-03, -1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.196761 13 O py 58 -0.180515 7 C py + 85 -0.167808 10 O py 101 0.166459 12 C s + 94 0.152714 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.348939D-01 + MO Center= -6.3D-02, -7.6D-01, 5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.199444 11 C py 85 -0.184484 10 O py + 13 -0.169311 2 C py 22 0.163050 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.133751D-01 + MO Center= -6.3D-01, -4.4D-01, 4.3D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.260034 8 O s 84 0.199464 10 O px + 111 -0.170229 13 O px 66 -0.166069 8 O px + 67 -0.153944 8 O py + + Vector 28 Occ=2.000000D+00 E=-7.018140D-01 + MO Center= 4.8D-01, 1.9D+00, 3.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.283814 9 O py 103 0.257848 12 C py + 42 -0.194247 5 C s 41 0.167940 5 C pz + 107 0.167256 12 C py 40 -0.163762 5 C py + 113 -0.163670 13 O pz 105 0.162400 12 C s + 78 -0.151972 9 O s + + Vector 29 Occ=2.000000D+00 E=-6.921195D-01 + MO Center= 1.6D-01, 6.0D-01, 1.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.241517 9 O pz 113 -0.240251 13 O pz + 78 0.223231 9 O s 117 -0.158288 13 O pz + 103 0.154892 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.742719D-01 + MO Center= -3.1D-01, -3.7D-01, 4.2D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.215450 10 O px 69 0.178615 8 O s + 67 -0.176740 8 O py 57 0.171541 7 C px + 111 0.160315 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.675887D-01 + MO Center= 5.0D-01, -4.3D-01, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.181205 4 C px 66 -0.179179 8 O px + 22 -0.161716 3 C py 31 -0.161255 4 C py + 51 0.158478 6 C s 111 0.157491 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.432279D-01 + MO Center= -1.2D+00, 1.6D-01, -5.0D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.342177 10 O pz 95 0.244013 11 C pz + 90 0.238236 10 O pz 68 0.201171 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.373827D-01 + MO Center= -1.2D-01, 3.3D-01, -4.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.204049 10 O pz 39 0.187689 5 C px + 3 0.178198 1 C px 12 0.176440 2 C px + 102 0.154565 12 C px 68 0.152619 8 O pz + + Vector 34 Occ=2.000000D+00 E=-6.275160D-01 + MO Center= 6.2D-01, -7.6D-01, -5.7D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246197 1 C py 12 0.198986 2 C px + 13 0.195756 2 C py 122 0.187808 16 H s + 49 -0.175887 6 C py 120 -0.164756 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.901716D-01 + MO Center= -1.1D+00, -9.1D-02, -9.8D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.290024 10 O px 66 0.267597 8 O px + 93 -0.186698 11 C px 85 0.181644 10 O py + 88 0.180877 10 O px 70 0.171616 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.852220D-01 + MO Center= 5.7D-01, 1.5D+00, 3.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.283583 9 O pz 113 0.270846 13 O pz + 41 0.248753 5 C pz 104 -0.209583 12 C pz + 117 0.201957 13 O pz 81 0.167461 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.774754D-01 + MO Center= 3.3D-01, 2.1D+00, -4.8D-02, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.278089 5 C pz 130 0.244466 20 H s + 40 0.241095 5 C py 131 0.179023 20 H s + 22 -0.166857 3 C py 45 0.150053 5 C pz + + Vector 38 Occ=2.000000D+00 E=-5.628239D-01 + MO Center= 7.2D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.290315 13 O px 39 -0.285657 5 C px + 115 0.205464 13 O px 21 -0.189437 3 C px + 43 -0.175515 5 C px 30 0.173632 4 C px + 132 -0.160633 21 H s 3 0.159723 1 C px + 128 0.154224 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.381579D-01 + MO Center= 6.5D-01, -1.1D+00, -1.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.213871 4 C py 22 -0.185200 3 C py + 4 0.183516 1 C py 13 -0.170901 2 C py + 124 0.154240 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.258421D-01 + MO Center= 6.2D-01, -4.7D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.232122 9 O px 30 -0.212277 4 C px + 3 -0.197293 1 C px 21 0.192544 3 C px + 57 -0.193128 7 C px 79 0.165668 9 O px + 12 0.153421 2 C px + + Vector 41 Occ=2.000000D+00 E=-5.194949D-01 + MO Center= 3.8D-01, -8.2D-01, -1.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218004 13 O pz 86 0.186067 10 O pz + 5 -0.179441 1 C pz 117 0.173224 13 O pz + 32 -0.170679 4 C pz 90 0.151369 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.835524D-01 + MO Center= -1.8D+00, -3.6D-01, 7.7D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.401629 8 O pz 86 -0.356506 10 O pz + 72 0.309645 8 O pz 90 -0.307749 10 O pz + 95 0.157229 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.714129D-01 + MO Center= 2.0D-01, 9.2D-01, 2.3D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.410597 13 O px 75 -0.356408 9 O px + 115 0.346199 13 O px 79 -0.278912 9 O px + 67 0.187132 8 O py + + Vector 44 Occ=2.000000D+00 E=-4.631912D-01 + MO Center= -1.8D+00, -4.4D-01, 2.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.407005 8 O py 66 -0.315647 8 O px + 71 0.294942 8 O py 52 -0.251130 6 C px + 70 -0.215572 8 O px 85 0.214582 10 O py + 89 0.215307 10 O py 48 -0.183208 6 C px + 51 0.182736 6 C s 87 -0.181130 10 O s + + Vector 45 Occ=2.000000D+00 E=-4.557051D-01 + MO Center= 4.2D-01, 1.6D+00, 8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.521589 9 O py 80 0.376607 9 O py + 113 0.214005 13 O pz 117 0.210641 13 O pz + 114 0.181035 13 O s 40 0.166799 5 C py + 42 -0.151259 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.655616D-01 + MO Center= 5.1D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321802 6 C pz 54 0.287378 6 C pz + 32 -0.284707 4 C pz 36 -0.235265 4 C pz + 14 -0.203555 2 C pz 5 0.174424 1 C pz + 68 -0.169696 8 O pz 18 -0.166084 2 C pz + + Vector 47 Occ=2.000000D+00 E=-3.554686D-01 + MO Center= 7.9D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.294677 7 C pz 23 -0.291240 3 C pz + 27 -0.247986 3 C pz 14 0.246131 2 C pz + 5 -0.234989 1 C pz 18 0.211354 2 C pz + 63 0.212144 7 C pz 9 -0.196446 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.538467D-02 + MO Center= -1.3D-01, -1.2D+00, -4.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.424151 4 C pz 54 0.373981 6 C pz + 9 -0.313102 1 C pz 63 -0.276624 7 C pz + 99 0.266142 11 C pz 32 0.262089 4 C pz + 72 -0.263353 8 O pz 95 0.261886 11 C pz + 50 0.216841 6 C pz 68 -0.212350 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.291046D-01 + MO Center= 7.8D-01, -1.5D+00, -7.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.498850 1 C pz 18 0.484122 2 C pz + 27 -0.482887 3 C pz 63 -0.462410 7 C pz + 59 -0.306945 7 C pz 5 0.270151 1 C pz + 14 0.263027 2 C pz 23 -0.256821 3 C pz + 62 -0.164531 7 C py 105 0.159558 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.712933D-01 + MO Center= 6.1D-01, 2.2D+00, 3.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.600828 12 C px 129 0.523510 19 H s + 133 -0.506945 21 H s 102 0.491272 12 C px + 79 -0.470599 9 O px 75 -0.348405 9 O px + 43 0.319293 5 C px 61 -0.288853 7 C px + 15 0.243834 2 C s 51 -0.240876 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.151306D-01 + MO Center= -2.0D+00, 8.2D-01, -2.4D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.330719 14 H s 87 -0.842278 10 O s + 42 -0.615332 5 C s 96 0.529740 11 C s + 129 0.506652 19 H s 60 -0.473054 7 C s + 52 0.461543 6 C px 88 0.436735 10 O px + 125 0.409425 17 H s 123 0.400352 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.204587D-01 + MO Center= -5.2D-01, -1.1D+00, -4.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.582570 11 C pz 36 -0.528252 4 C pz + 95 0.420566 11 C pz 27 0.400794 3 C pz + 72 -0.361606 8 O pz 18 0.358446 2 C pz + 54 -0.328094 6 C pz 68 -0.245621 8 O pz + 32 -0.224077 4 C pz 90 -0.204073 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333038D-01 + MO Center= 1.3D+00, -1.4D+00, -9.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.149103 18 H s 33 -0.954913 4 C s + 125 0.906017 17 H s 123 0.887382 16 H s + 24 -0.801932 3 C s 42 0.733763 5 C s + 15 -0.602646 2 C s 119 -0.519233 14 H s + 121 0.519230 15 H s 34 -0.486456 4 C px + + Vector 54 Occ=0.000000D+00 E= 2.530646D-01 + MO Center= 4.0D-01, 3.2D+00, -4.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.333946 5 C s 133 -1.344452 21 H s + 131 -0.972632 20 H s 129 -0.905157 19 H s + 119 0.588661 14 H s 105 -0.564557 12 C s + 123 -0.508465 16 H s 44 0.362158 5 C py + 16 0.357970 2 C px 114 0.319276 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.837419D-01 + MO Center= 1.1D+00, -6.2D-01, 9.5D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.356354 17 H s 123 -1.238286 16 H s + 24 -1.225106 3 C s 131 1.034648 20 H s + 15 0.775203 2 C s 121 0.747066 15 H s + 45 -0.679565 5 C pz 26 0.645586 3 C py + 16 0.583165 2 C px 133 -0.499967 21 H s + + Vector 56 Occ=0.000000D+00 E= 2.932521D-01 + MO Center= 6.9D-01, 1.0D+00, -5.1D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.228147 20 H s 45 -0.953194 5 C pz + 121 -0.877813 15 H s 129 -0.873827 19 H s + 33 -0.860781 4 C s 127 0.847872 18 H s + 123 0.833302 16 H s 6 0.732109 1 C s + 24 0.722821 3 C s 15 -0.634504 2 C s + + Vector 57 Occ=0.000000D+00 E= 3.139214D-01 + MO Center= 2.3D+00, -1.2D+00, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.973442 18 H s 123 -1.544508 16 H s + 6 1.428875 1 C s 34 -1.402120 4 C px + 16 1.248721 2 C px 33 -0.920998 4 C s + 60 0.805878 7 C s 129 0.623429 19 H s + 35 0.580424 4 C py 51 -0.573051 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.196114D-01 + MO Center= 3.5D-01, 7.4D-01, -1.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.220421 17 H s 133 1.059124 21 H s + 121 -1.036732 15 H s 26 1.008407 3 C py + 43 -1.011506 5 C px 129 -0.974884 19 H s + 131 -0.823461 20 H s 15 0.805430 2 C s + 7 -0.741723 1 C px 62 0.687266 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.305548D-01 + MO Center= 3.4D-01, 5.0D-01, -2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.333824 15 H s 129 -1.214683 19 H s + 125 -1.194411 17 H s 26 -1.151247 3 C py + 133 1.107370 21 H s 43 -1.097207 5 C px + 7 1.027421 1 C px 123 -0.824545 16 H s + 51 -0.797542 6 C s 16 0.776889 2 C px + + Vector 60 Occ=0.000000D+00 E= 3.479281D-01 + MO Center= 2.5D-01, 9.9D-02, -3.5D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.670906 12 C s 121 1.113045 15 H s + 44 1.045883 5 C py 15 -1.009763 2 C s + 114 -0.802702 13 O s 125 -0.686078 17 H s + 60 0.670956 7 C s 8 0.664325 1 C py + 131 -0.608652 20 H s 35 0.572412 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.728294D-01 + MO Center= 3.5D-01, -1.1D+00, -4.7D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.667577 6 C pz 8 -0.632778 1 C py + 62 -0.632227 7 C py 121 -0.628014 15 H s + 15 0.556162 2 C s 24 -0.549187 3 C s + 35 -0.529657 4 C py 96 0.506336 11 C s + 114 0.494488 13 O s 18 0.490656 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.047471D-01 + MO Center= 4.6D-01, 2.3D+00, -2.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.235122 12 C s 42 -1.940657 5 C s + 44 1.664453 5 C py 107 1.493511 12 C py + 45 -0.932566 5 C pz 96 0.760903 11 C s + 33 -0.611472 4 C s 108 -0.541886 12 C pz + 17 -0.469302 2 C py 6 0.415478 1 C s + + Vector 63 Occ=0.000000D+00 E= 4.214902D-01 + MO Center= 5.4D-01, -1.0D+00, -4.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.239436 7 C s 33 -1.542017 4 C s + 24 1.503675 3 C s 26 1.301004 3 C py + 15 -1.134765 2 C s 34 1.007580 4 C px + 16 0.993229 2 C px 17 -0.932485 2 C py + 125 0.876292 17 H s 51 -0.862964 6 C s + + Vector 64 Occ=0.000000D+00 E= 4.249070D-01 + MO Center= -9.3D-01, -4.5D-01, -1.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.290890 11 C s 6 1.629097 1 C s + 33 -1.350287 4 C s 25 0.975683 3 C px + 52 0.937018 6 C px 42 0.795248 5 C s + 51 -0.774745 6 C s 89 0.743870 10 O py + 107 -0.692301 12 C py 34 0.683830 4 C px + + Vector 65 Occ=0.000000D+00 E= 4.609079D-01 + MO Center= -5.5D-01, -9.1D-01, 1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.947254 11 C s 33 1.638147 4 C s + 69 -1.429698 8 O s 6 -1.396265 1 C s + 25 -1.276652 3 C px 97 -1.116807 11 C px + 17 0.944101 2 C py 34 -0.900721 4 C px + 78 -0.845572 9 O s 7 -0.802371 1 C px + + Vector 66 Occ=0.000000D+00 E= 4.844135D-01 + MO Center= 3.0D-01, 1.0D+00, 3.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 2.036595 9 O s 108 -1.998898 12 C pz + 105 -1.289838 12 C s 60 -1.227900 7 C s + 33 1.219765 4 C s 96 1.206610 11 C s + 42 -1.083267 5 C s 107 1.065671 12 C py + 81 -0.804578 9 O pz 44 0.692428 5 C py + + Vector 67 Occ=0.000000D+00 E= 4.969197D-01 + MO Center= 1.0D+00, -1.1D+00, 3.7D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.717852 3 C s 35 1.760778 4 C py + 15 -1.706665 2 C s 7 -1.628399 1 C px + 17 1.484614 2 C py 60 -1.345786 7 C s + 114 1.005403 13 O s 33 0.974104 4 C s + 26 0.933158 3 C py 8 0.902191 1 C py + + Vector 68 Occ=0.000000D+00 E= 5.015686D-01 + MO Center= 1.3D-01, -1.1D+00, 9.9D-03, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.175391 6 C py 15 2.133475 2 C s + 8 1.972668 1 C py 6 1.896995 1 C s + 60 -1.676006 7 C s 97 -1.671732 11 C px + 16 -1.320338 2 C px 69 -1.155166 8 O s + 51 -1.130066 6 C s 35 -1.107172 4 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=265814016 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 507 15 0 7590 7590 + data(b): 2.66e+08 7.86e+06 0.00e+00 3.98e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03591637 y = -0.04157489 z = 0.05362590 + + moments of inertia (a.u.) + ------------------ + 2436.723030832356 0.087060974746 17.673127761654 + 0.087060974746 1601.718373277241 -24.820527937051 + 17.673127761654 -24.820527937051 3662.052397701436 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.03 0.46 0.96 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.05 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.47 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.96 0.39 0.50 + 8 O 8 8.55 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.52 2.00 0.91 2.86 1.04 1.70 + 10 O 8 8.74 2.00 0.89 2.92 1.04 1.90 + 11 C 6 5.20 2.00 0.76 1.90 0.13 0.41 + 12 C 6 5.25 2.00 0.76 1.89 0.23 0.37 + 13 O 8 8.78 2.00 0.87 2.91 1.09 1.91 + 14 H 1 0.56 0.49 0.07 + 15 H 1 0.73 0.53 0.19 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.776186 0.000000 0.593738 + 1 0 1 0 0.307532 0.000000 -1.024097 + 1 0 0 1 -0.814937 0.000000 3.567407 + + 2 2 0 0 -52.850275 0.000000 760.055322 + 2 1 1 0 -7.124690 0.000000 -11.688903 + 2 1 0 1 -0.295462 0.000000 -12.455739 + 2 0 2 0 -44.378095 0.000000 1260.375824 + 2 0 1 1 -3.081386 0.000000 0.325891 + 2 0 0 2 -62.200233 0.000000 98.991067 + + + Parallel integral file used 507 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-02 hess= 1.8D-02 energy= -644.673100 mode=downhill + new step= 0.83 predicted energy= -644.673616 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33435356 -2.30742858 0.21767100 + 2 C 6.0000 1.91932036 -0.82788470 -0.38178049 + 3 C 6.0000 0.90336394 -2.92297540 0.20382183 + 4 C 6.0000 2.03330732 -2.17897279 -0.09953704 + 5 C 6.0000 0.51904662 3.48259148 -0.24569828 + 6 C 6.0000 -0.46868384 -0.94892114 -0.06536079 + 7 C 6.0000 0.68001609 -0.21720234 -0.35293423 + 8 O 8.0000 -2.81485738 -1.08136898 0.26664156 + 9 O 8.0000 0.68738350 1.79605851 1.46543273 + 10 O 8.0000 -2.00813251 0.89644074 -0.35648958 + 11 C 6.0000 -1.84547913 -0.41294074 -0.03178778 + 12 C 6.0000 0.61970829 2.10044832 0.31285306 + 13 O 8.0000 0.63743887 1.14882665 -0.68365363 + 14 H 1.0000 -2.92953695 1.14592673 -0.30307851 + 15 H 1.0000 -1.21180300 -2.87749240 0.44959477 + 16 H 1.0000 2.78534868 -0.24378198 -0.62145071 + 17 H 1.0000 0.98409204 -3.96925888 0.42689186 + 18 H 1.0000 2.99869134 -2.64752682 -0.11591776 + 19 H 1.0000 -0.38459065 3.56996288 -0.83372810 + 20 H 1.0000 0.48757361 4.19580997 0.56586681 + 21 H 1.0000 1.37775446 3.69391835 -0.87027248 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 783.3009764142 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5284918972 -0.8551050275 2.9797920562 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 84.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 84.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.978D+06 #integrals = 2.217D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6729266931 7.80D-02 6.23D-03 61.8 + 2 -644.6736197613 6.08D-03 7.28D-04 63.2 + 3 -644.6736254609 2.50D-05 7.46D-06 66.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.673625460912 + One-electron energy = -2435.445369605017 + Two-electron energy = 1007.470767729873 + Nuclear repulsion energy = 783.300976414232 + + Time for solution = 14.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6210 + 2 -20.6190 + 3 -20.5727 + 4 -20.5703 + 5 -11.4224 + 6 -11.4147 + 7 -11.3399 + 8 -11.2782 + 9 -11.2684 + 10 -11.2661 + 11 -11.2576 + 12 -11.2546 + 13 -11.2479 + 14 -1.4954 + 15 -1.4882 + 16 -1.3933 + 17 -1.3799 + 18 -1.1914 + 19 -1.0722 + 20 -1.0614 + 21 -1.0222 + 22 -0.9212 + 23 -0.8739 + 24 -0.8325 + 25 -0.8005 + 26 -0.7341 + 27 -0.7142 + 28 -0.7009 + 29 -0.6933 + 30 -0.6747 + 31 -0.6672 + 32 -0.6439 + 33 -0.6368 + 34 -0.6269 + 35 -0.5914 + 36 -0.5853 + 37 -0.5761 + 38 -0.5627 + 39 -0.5372 + 40 -0.5254 + 41 -0.5199 + 42 -0.4839 + 43 -0.4723 + 44 -0.4638 + 45 -0.4562 + 46 -0.3657 + 47 -0.3553 + 48 0.0748 + 49 0.1279 + 50 0.1688 + 51 0.2148 + 52 0.2198 + 53 0.2325 + 54 0.2527 + 55 0.2832 + 56 0.2926 + 57 0.3130 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495438D+00 + MO Center= -6.9D-01, 8.1D-01, 7.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.279396 13 O s 87 0.250249 10 O s + 83 0.225040 10 O s 110 0.224015 13 O s + 78 0.198374 9 O s 74 0.192962 9 O s + 101 0.173577 12 C s 65 0.168856 8 O s + 69 0.169184 8 O s 92 0.167652 11 C s + + Vector 15 Occ=2.000000D+00 E=-1.488182D+00 + MO Center= -9.1D-01, 7.1D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.267438 10 O s 83 0.233891 10 O s + 114 -0.234367 13 O s 110 -0.201697 13 O s + 78 -0.198145 9 O s 65 0.194847 8 O s + 74 -0.194797 9 O s 69 0.183710 8 O s + 92 0.182609 11 C s 101 -0.169650 12 C s + + Vector 16 Occ=2.000000D+00 E=-1.393277D+00 + MO Center= 6.0D-01, 1.4D+00, 3.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.410820 13 O s 78 -0.340350 9 O s + 74 -0.326884 9 O s 110 0.304132 13 O s + 104 -0.210272 12 C pz + + Vector 17 Occ=2.000000D+00 E=-1.379858D+00 + MO Center= -2.3D+00, -1.6D-01, -2.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.393099 10 O s 69 -0.385344 8 O s + 65 -0.334606 8 O s 83 0.312259 10 O s + 94 0.180093 11 C py 64 0.155312 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191428D+00 + MO Center= 6.4D-01, -1.4D+00, -7.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202547 6 C s 2 0.184081 1 C s + 56 0.174793 7 C s 11 0.170573 2 C s + 20 0.170359 3 C s 29 0.170971 4 C s + + Vector 19 Occ=2.000000D+00 E=-1.072212D+00 + MO Center= 5.5D-01, -1.2D+00, -9.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.247999 6 C s 29 -0.240341 4 C s + 51 0.167317 6 C s 33 -0.162504 4 C s + + Vector 20 Occ=2.000000D+00 E=-1.061402D+00 + MO Center= 6.2D-01, 1.6D-01, -1.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.196608 1 C s 38 0.189540 5 C s + 42 0.183617 5 C s 11 -0.181090 2 C s + 56 -0.174043 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022210D+00 + MO Center= 6.4D-01, 1.1D+00, -1.0D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.272958 5 C s 42 0.272916 5 C s + 20 -0.168637 3 C s 103 0.151459 12 C py + + Vector 22 Occ=2.000000D+00 E=-9.211613D-01 + MO Center= -2.5D-01, -7.2D-01, -1.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.221221 11 C s 29 0.191898 4 C s + 33 0.162914 4 C s 84 0.155657 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.739005D-01 + MO Center= 6.0D-01, -4.3D-01, -1.5D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.232789 13 O py 20 -0.169766 3 C s + 49 -0.157240 6 C py 11 0.154428 2 C s + 15 0.150971 2 C s 31 0.150915 4 C py + + Vector 24 Occ=2.000000D+00 E=-8.324522D-01 + MO Center= -1.7D-01, -5.4D-01, -1.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.202913 7 C px 85 -0.198821 10 O py + 92 0.164227 11 C s 48 -0.158082 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.005438D-01 + MO Center= 1.4D-01, 5.3D-04, -1.3D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.192622 13 O py 58 -0.175777 7 C py + 85 -0.169543 10 O py 101 0.167786 12 C s + 94 0.152627 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.340895D-01 + MO Center= -8.0D-02, -7.2D-01, 5.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.201282 11 C py 85 -0.188122 10 O py + 13 -0.167865 2 C py 22 0.161479 3 C py + 48 0.150522 6 C px 78 0.150376 9 O s + + Vector 27 Occ=2.000000D+00 E=-7.142262D-01 + MO Center= -7.2D-01, -4.3D-01, 2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.266945 8 O s 84 0.210409 10 O px + 111 -0.171553 13 O px 66 -0.167092 8 O px + 67 -0.156882 8 O py + + Vector 28 Occ=2.000000D+00 E=-7.008600D-01 + MO Center= 4.8D-01, 1.9D+00, 3.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.278330 9 O py 103 0.242763 12 C py + 42 -0.183475 5 C s 78 -0.174621 9 O s + 41 0.166164 5 C pz 105 0.160803 12 C s + 107 0.159711 12 C py 40 -0.157075 5 C py + 77 -0.156648 9 O pz 101 0.156124 12 C s + + Vector 29 Occ=2.000000D+00 E=-6.933291D-01 + MO Center= 1.8D-01, 6.3D-01, 8.8D-02, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.252660 13 O pz 77 -0.220812 9 O pz + 78 -0.205021 9 O s 103 -0.172457 12 C py + 117 0.164642 13 O pz + + Vector 30 Occ=2.000000D+00 E=-6.746611D-01 + MO Center= -2.3D-01, -3.5D-01, 3.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.211189 10 O px 57 0.170999 7 C px + 69 0.171628 8 O s 67 -0.166494 8 O py + 111 0.165225 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.672048D-01 + MO Center= 4.7D-01, -4.6D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.185231 8 O px 30 -0.182319 4 C px + 22 0.160987 3 C py 31 0.160549 4 C py + 51 -0.161096 6 C s 111 -0.159851 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.439064D-01 + MO Center= -1.4D+00, 1.4D-01, -7.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.367273 10 O pz 95 0.258242 11 C pz + 90 0.255274 10 O pz 68 0.217562 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.368073D-01 + MO Center= 1.4D-01, 3.2D-01, -4.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.194835 5 C px 3 0.191926 1 C px + 12 0.192132 2 C px 102 0.161722 12 C px + 86 0.159148 10 O pz + + Vector 34 Occ=2.000000D+00 E=-6.268951D-01 + MO Center= 6.1D-01, -6.9D-01, -5.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246064 1 C py 13 0.195506 2 C py + 12 0.191425 2 C px 122 0.184186 16 H s + 49 -0.178274 6 C py 120 -0.161273 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913663D-01 + MO Center= -1.1D+00, -1.2D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.292269 10 O px 66 0.270597 8 O px + 93 -0.195790 11 C px 88 0.182431 10 O px + 85 0.179903 10 O py 70 0.173544 8 O px + 52 0.151326 6 C px + + Vector 36 Occ=2.000000D+00 E=-5.852793D-01 + MO Center= 5.8D-01, 1.3D+00, 4.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.290407 9 O pz 113 0.274353 13 O pz + 41 0.224486 5 C pz 104 -0.213875 12 C pz + 117 0.205186 13 O pz 81 0.172690 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.760627D-01 + MO Center= 3.9D-01, 2.3D+00, -2.9D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.300071 5 C pz 130 0.254058 20 H s + 40 0.236311 5 C py 131 0.186675 20 H s + 45 0.161165 5 C pz 22 -0.160250 3 C py + + Vector 38 Occ=2.000000D+00 E=-5.626716D-01 + MO Center= 7.2D-01, 1.1D+00, -3.0D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.293594 13 O px 39 -0.284250 5 C px + 115 0.207615 13 O px 21 -0.191776 3 C px + 30 0.174270 4 C px 43 -0.175090 5 C px + 3 0.162819 1 C px 132 -0.160967 21 H s + 128 0.152641 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.372494D-01 + MO Center= 6.6D-01, -1.0D+00, -1.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.215690 4 C py 22 -0.184105 3 C py + 4 0.183033 1 C py 13 -0.171938 2 C py + 124 0.154099 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.254329D-01 + MO Center= 6.3D-01, -4.6D-01, 1.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.232559 9 O px 30 -0.212299 4 C px + 3 -0.197052 1 C px 21 0.192819 3 C px + 57 -0.193691 7 C px 79 0.166175 9 O px + 12 0.153879 2 C px + + Vector 41 Occ=2.000000D+00 E=-5.198626D-01 + MO Center= 3.7D-01, -8.5D-01, -1.2D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.212667 13 O pz 86 0.188239 10 O pz + 5 -0.181829 1 C pz 32 -0.173716 4 C pz + 117 0.169201 13 O pz 90 0.152988 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.838882D-01 + MO Center= -1.8D+00, -3.6D-01, 2.7D-03, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.402817 8 O pz 86 -0.352639 10 O pz + 72 0.310553 8 O pz 90 -0.304332 10 O pz + 95 0.156625 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.723214D-01 + MO Center= 1.9D-01, 9.2D-01, 2.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.405492 13 O px 75 -0.359269 9 O px + 115 0.341709 13 O px 79 -0.281201 9 O px + 67 0.189798 8 O py + + Vector 44 Occ=2.000000D+00 E=-4.637862D-01 + MO Center= -1.8D+00, -4.4D-01, 2.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.406707 8 O py 66 -0.313265 8 O px + 71 0.294917 8 O py 52 -0.253809 6 C px + 70 -0.213810 8 O px 85 0.212769 10 O py + 89 0.212805 10 O py 48 -0.184898 6 C px + 51 0.181120 6 C s 87 -0.181553 10 O s + + Vector 45 Occ=2.000000D+00 E=-4.561878D-01 + MO Center= 4.4D-01, 1.7D+00, 8.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.523359 9 O py 80 0.378237 9 O py + 113 0.208507 13 O pz 117 0.207850 13 O pz + 114 0.181526 13 O s 40 0.170454 5 C py + 42 -0.151809 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656963D-01 + MO Center= 5.2D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321970 6 C pz 54 0.287456 6 C pz + 32 -0.285128 4 C pz 36 -0.235709 4 C pz + 14 -0.197950 2 C pz 5 0.168486 1 C pz + 68 -0.167869 8 O pz 18 -0.161454 2 C pz + + Vector 47 Occ=2.000000D+00 E=-3.553174D-01 + MO Center= 8.0D-01, -1.5D+00, -8.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.292708 7 C pz 23 -0.288385 3 C pz + 14 0.249410 2 C pz 27 -0.246106 3 C pz + 5 -0.238690 1 C pz 18 0.214266 2 C pz + 63 0.211664 7 C pz 9 -0.199340 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.484592D-02 + MO Center= -1.3D-01, -1.2D+00, -4.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.421986 4 C pz 54 0.372642 6 C pz + 9 -0.311879 1 C pz 63 -0.277196 7 C pz + 99 0.265451 11 C pz 32 0.261141 4 C pz + 72 -0.261720 8 O pz 95 0.260944 11 C pz + 50 0.216691 6 C pz 68 -0.211168 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278617D-01 + MO Center= 7.8D-01, -1.5D+00, -7.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.495609 1 C pz 18 0.482958 2 C pz + 27 -0.478544 3 C pz 63 -0.459261 7 C pz + 59 -0.305656 7 C pz 5 0.269539 1 C pz + 14 0.263282 2 C pz 23 -0.255683 3 C pz + 62 -0.169402 7 C py 105 0.163707 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.687794D-01 + MO Center= 6.2D-01, 2.2D+00, 3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.601264 12 C px 129 0.511326 19 H s + 133 -0.495227 21 H s 102 0.492548 12 C px + 79 -0.468406 9 O px 75 -0.348682 9 O px + 43 0.308268 5 C px 61 -0.281663 7 C px + 15 0.236330 2 C s 51 -0.234238 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.147821D-01 + MO Center= -2.0D+00, 7.7D-01, -2.5D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.325929 14 H s 87 -0.829312 10 O s + 42 -0.597848 5 C s 96 0.521335 11 C s + 129 0.491528 19 H s 60 -0.468720 7 C s + 52 0.459870 6 C px 88 0.437165 10 O px + 125 0.414031 17 H s 123 0.401934 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.198037D-01 + MO Center= -5.3D-01, -1.1D+00, -5.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.577181 11 C pz 36 -0.524738 4 C pz + 95 0.418356 11 C pz 27 0.400175 3 C pz + 72 -0.358844 8 O pz 18 0.352961 2 C pz + 54 -0.323384 6 C pz 68 -0.244018 8 O pz + 32 -0.223241 4 C pz 90 -0.202533 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.325076D-01 + MO Center= 1.3D+00, -1.4D+00, -9.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.144093 18 H s 33 -0.943252 4 C s + 125 0.903730 17 H s 123 0.884387 16 H s + 24 -0.795455 3 C s 42 0.691264 5 C s + 15 -0.607388 2 C s 119 -0.533196 14 H s + 121 0.524162 15 H s 34 -0.483985 4 C px + + Vector 54 Occ=0.000000D+00 E= 2.527486D-01 + MO Center= 4.0D-01, 3.2D+00, -4.5D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.333405 5 C s 133 -1.349167 21 H s + 131 -0.964743 20 H s 129 -0.910640 19 H s + 119 0.576761 14 H s 105 -0.568918 12 C s + 123 -0.499825 16 H s 44 0.363913 5 C py + 16 0.358942 2 C px 114 0.320224 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.832309D-01 + MO Center= 1.1D+00, -8.2D-01, 9.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.355962 17 H s 123 -1.288275 16 H s + 24 -1.251486 3 C s 131 0.975774 20 H s + 15 0.807456 2 C s 121 0.794118 15 H s + 26 0.635556 3 C py 45 -0.624937 5 C pz + 16 0.604864 2 C px 17 0.492287 2 C py + + Vector 56 Occ=0.000000D+00 E= 2.926237D-01 + MO Center= 6.6D-01, 1.2D+00, -3.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.276798 20 H s 45 -0.981545 5 C pz + 129 -0.875931 19 H s 121 -0.855403 15 H s + 33 -0.849442 4 C s 127 0.844530 18 H s + 123 0.749635 16 H s 6 0.708836 1 C s + 24 0.643575 3 C s 133 -0.589835 21 H s + + Vector 57 Occ=0.000000D+00 E= 3.129718D-01 + MO Center= 2.2D+00, -1.2D+00, -2.3D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.939362 18 H s 123 -1.522178 16 H s + 6 1.415977 1 C s 34 -1.368902 4 C px + 16 1.210509 2 C px 33 -0.933291 4 C s + 60 0.753230 7 C s 129 0.618649 19 H s + 121 -0.608144 15 H s 35 0.554394 4 C py + + Vector 58 Occ=0.000000D+00 E= 3.188893D-01 + MO Center= 3.5D-01, 5.4D-01, -9.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.273963 17 H s 121 -1.063940 15 H s + 26 1.048722 3 C py 133 1.026727 21 H s + 43 -0.983413 5 C px 129 -0.955096 19 H s + 15 0.830142 2 C s 131 -0.805659 20 H s + 7 -0.756483 1 C px 62 0.709226 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.296090D-01 + MO Center= 3.7D-01, 5.7D-01, -2.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.302647 15 H s 129 -1.229994 19 H s + 125 -1.174040 17 H s 133 1.133823 21 H s + 26 -1.123177 3 C py 43 -1.122170 5 C px + 7 0.990455 1 C px 123 -0.811817 16 H s + 51 -0.779365 6 C s 16 0.758233 2 C px + + Vector 60 Occ=0.000000D+00 E= 3.472733D-01 + MO Center= 2.7D-01, 1.4D-01, -4.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.681533 12 C s 44 1.029214 5 C py + 121 1.029759 15 H s 15 -0.936123 2 C s + 114 -0.803980 13 O s 125 -0.636605 17 H s + 8 0.623247 1 C py 60 0.612119 7 C s + 131 -0.598434 20 H s 9 -0.554462 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.716761D-01 + MO Center= 3.6D-01, -1.0D+00, -5.1D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.662469 1 C py 62 0.654674 7 C py + 54 -0.649160 6 C pz 121 0.645885 15 H s + 15 -0.582889 2 C s 24 0.581262 3 C s + 35 0.556110 4 C py 114 -0.537586 13 O s + 96 -0.525162 11 C s 18 -0.474091 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.041345D-01 + MO Center= 4.7D-01, 2.3D+00, -2.0D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.251774 12 C s 42 -1.944671 5 C s + 44 1.680950 5 C py 107 1.497639 12 C py + 45 -0.916479 5 C pz 96 0.722651 11 C s + 33 -0.591498 4 C s 108 -0.533589 12 C pz + 17 -0.456921 2 C py 6 0.396447 1 C s + + Vector 63 Occ=0.000000D+00 E= 4.196993D-01 + MO Center= 5.5D-01, -1.1D+00, -5.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.194989 7 C s 33 -1.570792 4 C s + 24 1.539481 3 C s 26 1.293898 3 C py + 15 -1.115631 2 C s 34 1.025992 4 C px + 16 0.969755 2 C px 17 -0.931037 2 C py + 51 -0.903830 6 C s 69 -0.872836 8 O s + + Vector 64 Occ=0.000000D+00 E= 4.245175D-01 + MO Center= -9.2D-01, -3.7D-01, -7.2D-03, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.309323 11 C s 6 1.591536 1 C s + 33 -1.274008 4 C s 25 0.959023 3 C px + 52 0.932919 6 C px 42 0.827760 5 C s + 89 0.743443 10 O py 107 -0.739997 12 C py + 51 -0.713456 6 C s 87 -0.703814 10 O s + + Vector 65 Occ=0.000000D+00 E= 4.590772D-01 + MO Center= -4.7D-01, -9.2D-01, 1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.841082 11 C s 33 1.630345 4 C s + 6 -1.458189 1 C s 69 -1.379046 8 O s + 25 -1.277431 3 C px 97 -1.068493 11 C px + 17 0.932319 2 C py 34 -0.909770 4 C px + 78 -0.850135 9 O s 53 -0.779404 6 C py + + Vector 66 Occ=0.000000D+00 E= 4.819538D-01 + MO Center= 2.2D-01, 7.9D-01, 2.8D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.820109 9 O s 108 -1.713305 12 C pz + 60 -1.397735 7 C s 33 1.295702 4 C s + 96 1.294882 11 C s 105 -1.182950 12 C s + 107 1.141816 12 C py 42 -1.064837 5 C s + 81 -0.752548 9 O pz 25 -0.698895 3 C px + + Vector 67 Occ=0.000000D+00 E= 4.965749D-01 + MO Center= 1.0D+00, -9.7D-01, 7.8D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.701180 3 C s 35 1.701925 4 C py + 15 -1.607162 2 C s 7 -1.574776 1 C px + 17 1.426680 2 C py 60 -1.306484 7 C s + 108 1.102298 12 C pz 114 1.034101 13 O s + 26 0.958191 3 C py 53 0.900009 6 C py + + Vector 68 Occ=0.000000D+00 E= 5.003656D-01 + MO Center= 1.7D-01, -1.1D+00, 1.8D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.202840 2 C s 53 2.086816 6 C py + 8 1.911539 1 C py 6 1.855045 1 C s + 97 -1.639607 11 C px 60 -1.528901 7 C s + 16 -1.265168 2 C px 35 -1.180179 4 C py + 51 -1.160414 6 C s 69 -1.131039 8 O s + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266338304 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 508 10 0 5070 5070 + data(b): 2.66e+08 5.24e+06 0.00e+00 2.66e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03671769 y = -0.03950880 z = 0.04662392 + + moments of inertia (a.u.) + ------------------ + 2423.535036672022 0.160626891494 14.847181038533 + 0.160626891494 1611.645621654972 -20.775909598423 + 14.847181038533 -20.775909598423 3649.888402005321 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.47 0.97 + 5 C 6 6.52 2.00 0.65 2.12 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.58 2.00 0.71 1.96 0.40 0.51 + 8 O 8 8.55 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.53 2.00 0.91 2.86 1.05 1.71 + 10 O 8 8.74 2.00 0.89 2.92 1.05 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.13 0.42 + 12 C 6 5.25 2.00 0.76 1.88 0.23 0.38 + 13 O 8 8.77 2.00 0.87 2.90 1.09 1.90 + 14 H 1 0.56 0.49 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.773844 0.000000 0.528492 + 1 0 1 0 0.285585 0.000000 -0.855105 + 1 0 0 1 -0.810576 0.000000 2.979792 + + 2 2 0 0 -52.904320 0.000000 762.978911 + 2 1 1 0 -7.083991 0.000000 -11.669932 + 2 1 0 1 -0.316541 0.000000 -10.970451 + 2 0 2 0 -44.541391 0.000000 1251.011701 + 2 0 1 1 -3.041978 0.000000 -1.625234 + 2 0 0 2 -62.303648 0.000000 101.236381 + + + Parallel integral file used 508 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.631837 -4.360408 0.411339 -0.001223 0.003602 -0.000497 + 2 C 3.626990 -1.564475 -0.721461 -0.001900 -0.000320 -0.000536 + 3 C 1.707110 -5.523623 0.385167 0.000580 0.000337 -0.000426 + 4 C 3.842394 -4.117662 -0.188098 -0.000445 0.000401 0.000581 + 5 C 0.980856 6.581144 -0.464302 -0.000050 0.001213 -0.003988 + 6 C -0.885684 -1.793201 -0.123514 0.003001 -0.003907 0.000840 + 7 C 1.285044 -0.410453 -0.666949 -0.000671 -0.006845 0.005691 + 8 O -5.319309 -2.043491 0.503879 0.001708 0.001897 0.000168 + 9 O 1.298966 3.394058 2.769266 -0.001094 0.002650 -0.020965 + 10 O -3.794820 1.694027 -0.673668 -0.001351 0.007543 -0.003173 + 11 C -3.487450 -0.780345 -0.060070 -0.000326 -0.006607 0.000075 + 12 C 1.171079 3.969272 0.591207 0.004233 -0.003790 0.022747 + 13 O 1.204585 2.170968 -1.291918 -0.003175 0.006175 -0.006180 + 14 H -5.536022 2.165488 -0.572735 -0.001247 -0.001474 0.000533 + 15 H -2.289976 -5.437672 0.849611 0.000333 -0.002241 0.000625 + 16 H 5.263546 -0.460681 -1.174372 0.001396 -0.000638 -0.000218 + 17 H 1.859664 -7.500812 0.806709 0.000074 -0.000943 0.000242 + 18 H 5.666705 -5.003100 -0.219053 0.000419 -0.000708 0.000187 + 19 H -0.726771 6.746252 -1.575518 -0.001943 0.000961 0.001949 + 20 H 0.921381 7.928931 1.069333 -0.000373 0.001877 0.000482 + 21 H 2.603578 6.980494 -1.644577 0.002054 0.000819 0.001863 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.06 | 14.93 | + ---------------------------------------- + | WALL | 0.07 | 14.93 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -644.67362546 -1.2D-02 0.02098 0.00283 0.09465 0.21978 137.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38240 0.00013 + 2 Stretch 1 6 1.39416 -0.00044 + 3 Stretch 1 15 1.07176 0.00105 + 4 Stretch 2 4 1.38495 0.00010 + 5 Stretch 2 7 1.38190 0.00081 + 6 Stretch 2 16 1.07174 0.00083 + 7 Stretch 3 4 1.38648 -0.00108 + 8 Stretch 3 17 1.07284 0.00098 + 9 Stretch 4 18 1.07321 0.00068 + 10 Stretch 5 12 1.49413 0.00441 + 11 Stretch 5 19 1.08165 0.00064 + 12 Stretch 5 20 1.08088 0.00161 + 13 Stretch 5 21 1.08265 0.00071 + 14 Stretch 6 7 1.39198 0.00042 + 15 Stretch 6 11 1.47782 0.00157 + 16 Stretch 7 13 1.40614 0.01060 + 17 Stretch 8 11 1.21472 -0.00237 + 18 Stretch 9 12 1.19402 -0.02098 + 19 Stretch 10 11 1.35881 0.00679 + 20 Stretch 10 14 0.95608 0.00085 + 21 Stretch 12 13 1.37801 0.00405 + 22 Bend 1 3 4 119.53319 0.00014 + 23 Bend 1 3 17 119.96956 -0.00007 + 24 Bend 1 6 7 118.33658 0.00029 + 25 Bend 1 6 11 116.01196 -0.00083 + 26 Bend 2 4 3 120.06645 0.00017 + 27 Bend 2 4 18 119.79119 0.00018 + 28 Bend 2 7 6 120.80280 -0.00130 + 29 Bend 2 7 13 116.84357 -0.00033 + 30 Bend 3 1 6 121.20616 0.00035 + 31 Bend 3 1 15 119.89026 -0.00129 + 32 Bend 3 4 18 120.14236 -0.00035 + 33 Bend 4 2 7 120.04417 0.00035 + 34 Bend 4 2 16 120.71353 -0.00087 + 35 Bend 4 3 17 120.49725 -0.00007 + 36 Bend 5 12 9 126.90552 -0.00009 + 37 Bend 5 12 13 111.67535 0.00351 + 38 Bend 6 1 15 118.90357 0.00095 + 39 Bend 6 7 13 122.29469 0.00165 + 40 Bend 6 11 8 123.33106 -0.00094 + 41 Bend 6 11 10 117.10221 0.00246 + 42 Bend 7 2 16 119.24207 0.00052 + 43 Bend 7 6 11 125.65143 0.00054 + 44 Bend 7 13 12 120.07838 -0.00531 + 45 Bend 8 11 10 119.56670 -0.00152 + 46 Bend 9 12 13 121.41777 -0.00342 + 47 Bend 11 10 14 110.69955 -0.00174 + 48 Bend 12 5 19 109.52595 0.00020 + 49 Bend 12 5 20 109.37002 0.00042 + 50 Bend 12 5 21 110.04683 -0.00016 + 51 Bend 19 5 20 109.30268 -0.00088 + 52 Bend 19 5 21 109.46487 0.00108 + 53 Bend 20 5 21 109.11399 -0.00067 + 54 Torsion 1 3 4 2 0.21431 0.00010 + 55 Torsion 1 3 4 18 -179.82009 0.00004 + 56 Torsion 1 6 7 2 1.20070 0.00046 + 57 Torsion 1 6 7 13 178.31994 0.00072 + 58 Torsion 1 6 11 8 2.49904 0.00064 + 59 Torsion 1 6 11 10 -177.44377 0.00089 + 60 Torsion 2 4 3 17 -179.78575 0.00002 + 61 Torsion 2 7 6 11 -178.74102 0.00077 + 62 Torsion 2 7 13 12 -97.85335 0.00184 + 63 Torsion 3 1 6 7 -0.55798 -0.00025 + 64 Torsion 3 1 6 11 179.38932 -0.00053 + 65 Torsion 3 4 2 7 0.42236 0.00013 + 66 Torsion 3 4 2 16 -179.75145 -0.00019 + 67 Torsion 4 2 7 6 -1.14591 -0.00041 + 68 Torsion 4 2 7 13 -178.41679 -0.00071 + 69 Torsion 4 3 1 6 -0.14013 -0.00004 + 70 Torsion 4 3 1 15 179.88427 -0.00020 + 71 Torsion 5 12 13 7 -177.71418 -0.00017 + 72 Torsion 6 1 3 17 179.85992 0.00004 + 73 Torsion 6 7 2 16 179.02534 -0.00009 + 74 Torsion 6 7 13 12 84.91979 0.00162 + 75 Torsion 6 11 10 14 -179.86866 -0.00013 + 76 Torsion 7 2 4 18 -179.54336 0.00020 + 77 Torsion 7 6 1 15 179.41785 -0.00010 + 78 Torsion 7 6 11 8 -177.55804 0.00033 + 79 Torsion 7 6 11 10 2.49915 0.00059 + 80 Torsion 7 13 12 9 2.68172 -0.00017 + 81 Torsion 8 11 10 14 0.18628 0.00011 + 82 Torsion 9 12 5 19 -121.34270 0.00065 + 83 Torsion 9 12 5 20 -1.57740 -0.00005 + 84 Torsion 9 12 5 21 118.27498 -0.00071 + 85 Torsion 11 6 1 15 -0.63484 -0.00038 + 86 Torsion 11 6 7 13 -1.62179 0.00103 + 87 Torsion 13 7 2 16 1.75446 -0.00039 + 88 Torsion 13 12 5 19 59.07982 0.00066 + 89 Torsion 13 12 5 20 178.84512 -0.00004 + 90 Torsion 13 12 5 21 -61.30251 -0.00070 + 91 Torsion 15 1 3 17 -0.11568 -0.00011 + 92 Torsion 16 2 4 18 0.28283 -0.00013 + 93 Torsion 17 3 4 18 0.17985 -0.00005 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 138.0s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 138.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.985D+06 #integrals = 2.223D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6640937320 3.03D-01 3.38D-02 91.1 + 2 -644.6748220690 2.28D-02 3.18D-03 92.3 + 3 -644.6749093612 2.67D-04 6.24D-05 95.0 + 4 -644.6749093757 9.64D-06 1.69D-06 97.0 + + + Final RHF results + ------------------ + + Total SCF energy = -644.674909375684 + One-electron energy = -2438.047222390232 + Two-electron energy = 1008.754068731168 + Nuclear repulsion energy = 784.618244283380 + + Time for solution = 15.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6221 + 2 -20.6194 + 3 -20.5708 + 4 -20.5701 + 5 -11.4230 + 6 -11.4163 + 7 -11.3404 + 8 -11.2768 + 9 -11.2690 + 10 -11.2660 + 11 -11.2574 + 12 -11.2546 + 13 -11.2459 + 14 -1.4956 + 15 -1.4846 + 16 -1.3889 + 17 -1.3812 + 18 -1.1929 + 19 -1.0742 + 20 -1.0651 + 21 -1.0231 + 22 -0.9251 + 23 -0.8787 + 24 -0.8363 + 25 -0.8044 + 26 -0.7357 + 27 -0.7165 + 28 -0.6992 + 29 -0.6926 + 30 -0.6746 + 31 -0.6679 + 32 -0.6457 + 33 -0.6369 + 34 -0.6271 + 35 -0.5910 + 36 -0.5850 + 37 -0.5765 + 38 -0.5621 + 39 -0.5382 + 40 -0.5237 + 41 -0.5198 + 42 -0.4844 + 43 -0.4695 + 44 -0.4637 + 45 -0.4559 + 46 -0.3662 + 47 -0.3553 + 48 0.0745 + 49 0.1278 + 50 0.1657 + 51 0.2132 + 52 0.2199 + 53 0.2332 + 54 0.2547 + 55 0.2844 + 56 0.2949 + 57 0.3134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495645D+00 + MO Center= -1.6D+00, 4.0D-01, -3.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.333330 10 O s 83 0.296929 10 O s + 92 0.215586 11 C s 65 0.212074 8 O s + 69 0.207713 8 O s 114 0.207791 13 O s + 110 0.161918 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.484646D+00 + MO Center= -2.1D-02, 1.1D+00, 1.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.352396 13 O s 110 0.293673 13 O s + 78 0.219620 9 O s 74 0.212019 9 O s + 101 0.205772 12 C s 87 -0.177141 10 O s + 83 -0.153091 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.388898D+00 + MO Center= 5.0D-01, 1.5D+00, 5.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372306 9 O s 114 -0.359728 13 O s + 74 0.352143 9 O s 110 -0.263733 13 O s + 104 0.209217 12 C pz 73 -0.161142 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381168D+00 + MO Center= -2.2D+00, -1.5D-01, 3.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.388515 8 O s 87 -0.378016 10 O s + 65 0.337882 8 O s 83 -0.299968 10 O s + 94 -0.178197 11 C py 64 -0.156830 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.192896D+00 + MO Center= 6.5D-01, -1.4D+00, -7.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202079 6 C s 2 0.182705 1 C s + 56 0.176802 7 C s 11 0.171267 2 C s + 29 0.169988 4 C s 20 0.168737 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.074187D+00 + MO Center= 5.8D-01, -1.0D+00, -9.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.236551 4 C s 47 -0.236534 6 C s + 33 0.159457 4 C s 51 -0.158028 6 C s + 20 0.155893 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.065092D+00 + MO Center= 5.8D-01, 7.7D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.202064 1 C s 11 -0.188933 2 C s + 38 0.182020 5 C s 42 0.174667 5 C s + 56 -0.162618 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.023120D+00 + MO Center= 6.3D-01, 1.0D+00, -1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268791 5 C s 42 0.267372 5 C s + 20 -0.173101 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.250517D-01 + MO Center= -2.6D-01, -6.5D-01, -1.1D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.220400 11 C s 29 0.189853 4 C s + 33 0.159742 4 C s 85 -0.158703 10 O py + 84 0.155784 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.787148D-01 + MO Center= 5.8D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243557 13 O py 20 -0.169667 3 C s + 116 0.153481 13 O py 11 0.151497 2 C s + 49 -0.151788 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.362778D-01 + MO Center= -1.2D-01, -5.8D-01, -1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.210170 7 C px 85 -0.209399 10 O py + 92 0.159036 11 C s 48 -0.154912 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.043515D-01 + MO Center= 1.6D-01, -1.1D-01, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.189714 13 O py 58 -0.182445 7 C py + 85 -0.171540 10 O py 101 0.158003 12 C s + 94 0.156862 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.356851D-01 + MO Center= -7.0D-02, -7.9D-01, 4.3D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.207348 11 C py 85 -0.191379 10 O py + 13 -0.171141 2 C py 22 0.162220 3 C py + 48 0.152712 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.165317D-01 + MO Center= -7.3D-01, -3.9D-01, 1.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267334 8 O s 84 0.221461 10 O px + 111 -0.179666 13 O px 66 -0.161812 8 O px + 67 -0.159037 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.991734D-01 + MO Center= 3.9D-01, 1.6D+00, 4.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -0.224404 9 O py 78 0.225224 9 O s + 77 0.218626 9 O pz 103 -0.202446 12 C py + 101 -0.179576 12 C s 41 -0.176745 5 C pz + 105 -0.165482 12 C s 104 -0.153375 12 C pz + + Vector 29 Occ=2.000000D+00 E=-6.926499D-01 + MO Center= 3.1D-01, 9.6D-01, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.297219 13 O pz 103 -0.219976 12 C py + 117 0.191158 13 O pz 42 0.166458 5 C s + 76 -0.153904 9 O py 77 -0.154178 9 O pz + 78 -0.150350 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.745624D-01 + MO Center= -1.9D-01, -4.0D-01, 3.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.210256 10 O px 57 0.177682 7 C px + 69 0.169483 8 O s 67 -0.166162 8 O py + 111 0.160432 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.678920D-01 + MO Center= 4.0D-01, -5.3D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.195226 8 O px 30 -0.174506 4 C px + 31 0.167187 4 C py 22 0.162417 3 C py + 111 -0.159177 13 O px 51 -0.155935 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.457187D-01 + MO Center= -1.6D+00, 2.0D-01, -3.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.388113 10 O pz 90 0.270257 10 O pz + 95 0.269701 11 C pz 68 0.223398 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.369001D-01 + MO Center= 2.5D-01, 1.4D-01, -4.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.212801 2 C px 3 0.208992 1 C px + 39 0.186562 5 C px 102 0.152096 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.271455D-01 + MO Center= 6.4D-01, -5.3D-01, -6.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247463 1 C py 13 0.205367 2 C py + 49 -0.188744 6 C py 12 0.176776 2 C px + 122 0.177062 16 H s 39 -0.159139 5 C px + 120 -0.151760 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.909918D-01 + MO Center= -1.0D+00, -4.6D-03, -8.4D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.295412 10 O px 66 0.268889 8 O px + 93 -0.191709 11 C px 88 0.187593 10 O px + 70 0.172524 8 O px 85 0.171775 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.849995D-01 + MO Center= 5.6D-01, 1.7D+00, 1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.304453 9 O pz 41 0.262180 5 C pz + 113 0.256732 13 O pz 104 -0.223381 12 C pz + 117 0.192378 13 O pz 81 0.184877 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.764787D-01 + MO Center= 3.3D-01, 1.9D+00, -7.5D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.261783 5 C py 41 0.245756 5 C pz + 130 0.236682 20 H s 22 -0.176668 3 C py + 131 0.172389 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620960D-01 + MO Center= 7.6D-01, 8.3D-01, -3.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.292955 13 O px 39 -0.270491 5 C px + 115 0.209451 13 O px 21 -0.204803 3 C px + 30 0.191040 4 C px 3 0.172736 1 C px + 43 -0.165955 5 C px 132 -0.151739 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.382387D-01 + MO Center= 6.5D-01, -1.1D+00, -2.3D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.218355 4 C py 22 -0.196292 3 C py + 4 0.187127 1 C py 13 -0.178867 2 C py + 124 0.158870 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.237226D-01 + MO Center= 5.7D-01, -2.4D-01, 1.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.233072 9 O px 30 -0.202688 4 C px + 57 -0.200216 7 C px 3 -0.189741 1 C px + 21 0.183986 3 C px 79 0.165181 9 O px + 12 0.158095 2 C px 102 0.151434 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.197904D-01 + MO Center= 3.6D-01, -7.8D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.220219 13 O pz 86 0.190271 10 O pz + 5 -0.178661 1 C pz 117 0.175920 13 O pz + 32 -0.168375 4 C pz 90 0.155632 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.843599D-01 + MO Center= -1.7D+00, -3.4D-01, 4.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.406614 8 O pz 86 -0.346546 10 O pz + 72 0.312658 8 O pz 90 -0.301293 10 O pz + 95 0.159242 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.695325D-01 + MO Center= -3.7D-01, 7.0D-01, 3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.349424 13 O px 75 -0.336274 9 O px + 115 0.298310 13 O px 67 0.282737 8 O py + 79 -0.262361 9 O px 71 0.203718 8 O py + 51 0.169665 6 C s + + Vector 44 Occ=2.000000D+00 E=-4.637035D-01 + MO Center= -1.3D+00, -1.3D-01, 2.8D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.363050 8 O py 66 -0.284870 8 O px + 71 0.262424 8 O py 52 -0.255145 6 C px + 75 0.210241 9 O px 70 -0.194519 8 O px + 111 -0.188313 13 O px 89 0.186474 10 O py + 48 -0.185082 6 C px 85 0.185379 10 O py + + Vector 45 Occ=2.000000D+00 E=-4.558593D-01 + MO Center= 4.1D-01, 1.7D+00, 9.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.535782 9 O py 80 0.385899 9 O py + 117 0.195409 13 O pz 113 0.190814 13 O pz + 114 0.187133 13 O s 40 0.158096 5 C py + 42 -0.155728 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.662114D-01 + MO Center= 5.2D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321086 6 C pz 54 0.288255 6 C pz + 32 -0.283901 4 C pz 36 -0.234549 4 C pz + 14 -0.213503 2 C pz 5 0.183689 1 C pz + 18 -0.175257 2 C pz 68 -0.170018 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.552786D-01 + MO Center= 7.9D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296620 3 C pz 59 -0.296447 7 C pz + 27 0.252739 3 C pz 14 -0.240230 2 C pz + 5 0.229263 1 C pz 63 -0.216375 7 C pz + 18 -0.206184 2 C pz 9 0.192698 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.450933D-02 + MO Center= -1.1D-01, -1.2D+00, -3.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427770 4 C pz 54 0.377849 6 C pz + 9 -0.313905 1 C pz 63 -0.278367 7 C pz + 99 0.265920 11 C pz 32 0.264522 4 C pz + 72 -0.263459 8 O pz 95 0.263426 11 C pz + 50 0.217817 6 C pz 68 -0.212850 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278428D-01 + MO Center= 7.8D-01, -1.5D+00, -7.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.499263 1 C pz 18 0.486643 2 C pz + 27 -0.481400 3 C pz 63 -0.463598 7 C pz + 59 -0.306954 7 C pz 5 0.271016 1 C pz + 14 0.263274 2 C pz 23 -0.256480 3 C pz + 105 0.163735 12 C s 62 -0.157301 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.656508D-01 + MO Center= 5.8D-01, 2.1D+00, 3.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.589392 12 C px 129 0.517349 19 H s + 102 0.493451 12 C px 133 -0.487685 21 H s + 79 -0.456256 9 O px 75 -0.344026 9 O px + 43 0.305305 5 C px 61 -0.293244 7 C px + 15 0.254257 2 C s 51 -0.249563 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.132261D-01 + MO Center= -2.1D+00, 1.0D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.363070 14 H s 87 -0.847816 10 O s + 42 -0.662223 5 C s 129 0.532211 19 H s + 96 0.502005 11 C s 52 0.464367 6 C px + 60 -0.455303 7 C s 88 0.446842 10 O px + 133 0.382409 21 H s 123 0.367067 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.198691D-01 + MO Center= -4.9D-01, -1.1D+00, -3.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.592381 11 C pz 36 -0.532560 4 C pz + 95 0.425556 11 C pz 27 0.402812 3 C pz + 18 0.365286 2 C pz 72 -0.364057 8 O pz + 54 -0.332952 6 C pz 68 -0.248452 8 O pz + 32 -0.226271 4 C pz 90 -0.213196 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.331925D-01 + MO Center= 1.5D+00, -1.7D+00, -9.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.185945 18 H s 33 -0.993111 4 C s + 125 0.943872 17 H s 123 0.926954 16 H s + 24 -0.812157 3 C s 15 -0.623375 2 C s + 42 0.585864 5 C s 121 0.532982 15 H s + 34 -0.495604 4 C px 119 -0.477193 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.546956D-01 + MO Center= 4.0D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.352071 5 C s 133 -1.383041 21 H s + 131 -0.950803 20 H s 129 -0.910973 19 H s + 119 0.577785 14 H s 105 -0.553036 12 C s + 123 -0.516367 16 H s 16 0.388394 2 C px + 44 0.345039 5 C py 114 0.328081 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.843646D-01 + MO Center= 1.1D+00, -1.1D+00, 6.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.386796 17 H s 123 -1.367698 16 H s + 24 -1.306443 3 C s 131 0.910922 20 H s + 15 0.870280 2 C s 121 0.850966 15 H s + 26 0.649253 3 C py 16 0.630146 2 C px + 17 0.544699 2 C py 7 0.526490 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.949117D-01 + MO Center= 5.9D-01, 1.6D+00, -3.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.407328 20 H s 45 -1.015520 5 C pz + 127 0.862846 18 H s 129 -0.863025 19 H s + 33 -0.820358 4 C s 121 -0.796074 15 H s + 6 0.714223 1 C s 133 -0.629310 21 H s + 123 0.594714 16 H s 24 0.543974 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.133526D-01 + MO Center= 2.4D+00, -1.2D+00, -2.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.992367 18 H s 123 -1.581837 16 H s + 34 -1.442584 4 C px 6 1.399670 1 C s + 16 1.319692 2 C px 33 -0.877573 4 C s + 60 0.843360 7 C s 26 -0.687293 3 C py + 129 0.680179 19 H s 51 -0.617948 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.200128D-01 + MO Center= 2.1D-01, 2.9D-01, -8.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.260858 17 H s 121 -1.205529 15 H s + 26 1.026415 3 C py 133 1.001398 21 H s + 43 -0.954264 5 C px 15 0.907957 2 C s + 129 -0.891542 19 H s 7 -0.815602 1 C px + 131 -0.809386 20 H s 62 0.681740 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.305669D-01 + MO Center= 2.2D-01, 4.8D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.394239 15 H s 129 -1.262555 19 H s + 125 -1.173334 17 H s 43 -1.129061 5 C px + 26 -1.121872 3 C py 133 1.121582 21 H s + 7 1.034512 1 C px 51 -0.755881 6 C s + 8 0.734052 1 C py 52 -0.731766 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.495332D-01 + MO Center= 3.2D-01, 3.2D-01, -9.8D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.703991 12 C s 44 1.028017 5 C py + 15 -0.908859 2 C s 114 -0.863999 13 O s + 121 0.858392 15 H s 131 -0.573179 20 H s + 60 0.562807 7 C s 8 0.551055 1 C py + 9 -0.521903 1 C pz 35 0.521025 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.720742D-01 + MO Center= 3.6D-01, -9.7D-01, -4.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.681785 7 C py 8 0.647170 1 C py + 121 0.645400 15 H s 54 -0.637395 6 C pz + 114 -0.595052 13 O s 24 0.582265 3 C s + 15 -0.572971 2 C s 35 0.560896 4 C py + 96 -0.541417 11 C s 18 -0.469823 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.058615D-01 + MO Center= 4.8D-01, 2.4D+00, -2.3D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.203444 12 C s 42 -2.034689 5 C s + 44 1.656596 5 C py 107 1.529951 12 C py + 45 -1.030985 5 C pz 108 -0.704900 12 C pz + 33 -0.632397 4 C s 96 0.568732 11 C s + 17 -0.510920 2 C py 51 -0.402445 6 C s + + Vector 63 Occ=0.000000D+00 E= 4.212411D-01 + MO Center= 5.2D-01, -1.2D+00, -4.8D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.979378 7 C s 33 -1.752249 4 C s + 24 1.678383 3 C s 26 1.317554 3 C py + 34 1.156231 4 C px 15 -1.036222 2 C s + 51 -1.015310 6 C s 17 -0.964023 2 C py + 69 -0.951800 8 O s 16 0.873865 2 C px + + Vector 64 Occ=0.000000D+00 E= 4.277289D-01 + MO Center= -8.4D-01, -3.0D-01, 5.7D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.272071 11 C s 6 1.560573 1 C s + 60 -1.092680 7 C s 52 1.041315 6 C px + 33 -1.004874 4 C s 25 0.926921 3 C px + 89 0.761726 10 O py 87 -0.749269 10 O s + 42 0.710923 5 C s 78 -0.702906 9 O s + + Vector 65 Occ=0.000000D+00 E= 4.573975D-01 + MO Center= -4.3D-01, -9.5D-01, 1.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.750245 11 C s 33 1.628324 4 C s + 6 -1.519099 1 C s 69 -1.332147 8 O s + 25 -1.289642 3 C px 97 -1.042532 11 C px + 34 -0.960169 4 C px 17 0.895486 2 C py + 53 -0.865382 6 C py 78 -0.838205 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.810934D-01 + MO Center= 1.2D-01, 7.3D-01, 3.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.720345 12 C pz 78 -1.707178 9 O s + 60 1.655971 7 C s 96 -1.380073 11 C s + 33 -1.209807 4 C s 105 1.050974 12 C s + 42 1.018051 5 C s 107 -0.952296 12 C py + 69 0.762257 8 O s 16 0.739471 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.971133D-01 + MO Center= 9.8D-01, -9.4D-01, 8.5D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.672466 3 C s 35 1.703675 4 C py + 15 -1.596696 2 C s 7 -1.586385 1 C px + 17 1.464517 2 C py 60 -1.329297 7 C s + 108 1.149505 12 C pz 114 1.069616 13 O s + 26 0.946755 3 C py 8 0.899656 1 C py + + Vector 68 Occ=0.000000D+00 E= 5.003024D-01 + MO Center= 1.7D-01, -1.1D+00, 3.9D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.210721 2 C s 53 2.082463 6 C py + 8 1.874617 1 C py 6 1.844677 1 C s + 97 -1.633332 11 C px 60 -1.412509 7 C s + 16 -1.221351 2 C px 35 -1.209144 4 C py + 51 -1.115617 6 C s 52 -1.091228 6 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266862592 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 509 14 0 7112 7112 + data(b): 2.67e+08 7.34e+06 0.00e+00 3.73e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03569787 y = -0.02646183 z = 0.08249041 + + moments of inertia (a.u.) + ------------------ + 2440.999263929624 22.576249811627 28.036491945889 + 22.576249811627 1586.196498877897 -49.580280130351 + 28.036491945889 -49.580280130351 3641.164080589524 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.20 2.00 0.70 2.06 0.46 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.84 1.05 1.74 + 10 O 8 8.74 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.12 0.42 + 12 C 6 5.23 2.00 0.76 1.87 0.23 0.38 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.49 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.792742 0.000000 0.614132 + 1 0 1 0 0.249927 0.000000 0.252781 + 1 0 0 1 -0.926580 0.000000 5.994114 + + 2 2 0 0 -53.114292 0.000000 749.140015 + 2 1 1 0 -7.337394 0.000000 -23.780241 + 2 1 0 1 -0.319190 0.000000 -18.101482 + 2 0 2 0 -44.880351 0.000000 1258.757714 + 2 0 1 1 -3.601979 0.000000 12.604616 + 2 0 0 2 -62.459377 0.000000 101.644704 + + + Parallel integral file used 509 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-03 hess= 1.8D-03 energy= -644.674909 mode=downhill + new step= 0.87 predicted energy= -644.674941 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33419285 -2.31675518 0.18585607 + 2 C 6.0000 1.93271293 -0.83158260 -0.35162347 + 3 C 6.0000 0.89990429 -2.93707429 0.16354088 + 4 C 6.0000 2.03703301 -2.19010279 -0.10772376 + 5 C 6.0000 0.49323208 3.46054529 -0.28519709 + 6 C 6.0000 -0.45924967 -0.95009505 -0.05761800 + 7 C 6.0000 0.69609765 -0.22137541 -0.31806544 + 8 O 8.0000 -2.81083271 -1.06256309 0.25866322 + 9 O 8.0000 0.61883871 1.86204729 1.52661201 + 10 O 8.0000 -1.95063211 0.92017363 -0.28118998 + 11 C 6.0000 -1.82720373 -0.39919507 -0.00977252 + 12 C 6.0000 0.58868028 2.11492579 0.34410594 + 13 O 8.0000 0.65087707 1.13922150 -0.61895855 + 14 H 1.0000 -2.85597859 1.21367249 -0.22987700 + 15 H 1.0000 -1.21983575 -2.87802962 0.39439219 + 16 H 1.0000 2.79655672 -0.23973694 -0.56936513 + 17 H 1.0000 0.97333908 -3.98748788 0.35621894 + 18 H 1.0000 2.99934228 -2.66028432 -0.13015275 + 19 H 1.0000 -0.38414482 3.50062614 -0.91361498 + 20 H 1.0000 0.42575456 4.20956710 0.48673346 + 21 H 1.0000 1.36530967 3.64773191 -0.89587980 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 784.4248304349 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.6206516186 0.0998485867 5.5945038610 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 195.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 195.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.983D+06 #integrals = 2.222D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6747391729 4.09D-02 3.72D-03 106.9 + 2 -644.6749370488 1.06D-03 1.77D-04 108.5 + 3 -644.6749372626 5.26D-06 1.18D-06 111.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.674937262607 + One-electron energy = -2437.665391251405 + Two-electron energy = 1008.565623553883 + Nuclear repulsion energy = 784.424830434915 + + Time for solution = 14.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6220 + 2 -20.6194 + 3 -20.5710 + 4 -20.5702 + 5 -11.4229 + 6 -11.4161 + 7 -11.3404 + 8 -11.2770 + 9 -11.2689 + 10 -11.2660 + 11 -11.2574 + 12 -11.2546 + 13 -11.2461 + 14 -1.4955 + 15 -1.4851 + 16 -1.3896 + 17 -1.3810 + 18 -1.1927 + 19 -1.0739 + 20 -1.0646 + 21 -1.0230 + 22 -0.9245 + 23 -0.8781 + 24 -0.8358 + 25 -0.8039 + 26 -0.7355 + 27 -0.7162 + 28 -0.6993 + 29 -0.6928 + 30 -0.6746 + 31 -0.6678 + 32 -0.6455 + 33 -0.6369 + 34 -0.6271 + 35 -0.5911 + 36 -0.5850 + 37 -0.5764 + 38 -0.5622 + 39 -0.5381 + 40 -0.5240 + 41 -0.5198 + 42 -0.4843 + 43 -0.4699 + 44 -0.4638 + 45 -0.4559 + 46 -0.3661 + 47 -0.3553 + 48 0.0745 + 49 0.1278 + 50 0.1661 + 51 0.2134 + 52 0.2199 + 53 0.2331 + 54 0.2545 + 55 0.2842 + 56 0.2946 + 57 0.3133 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.495468D+00 + MO Center= -1.5D+00, 4.1D-01, -3.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328086 10 O s 83 0.292440 10 O s + 92 0.213236 11 C s 114 0.212889 13 O s + 65 0.210683 8 O s 69 0.206721 8 O s + 110 0.166271 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.485081D+00 + MO Center= -7.1D-02, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.342714 13 O s 110 0.286269 13 O s + 78 0.221739 9 O s 74 0.214529 9 O s + 101 0.205032 12 C s 87 -0.183661 10 O s + 83 -0.158876 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.389612D+00 + MO Center= 5.3D-01, 1.5D+00, 5.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.368748 9 O s 114 -0.367547 13 O s + 74 0.349489 9 O s 110 -0.269807 13 O s + 104 0.209874 12 C pz 73 -0.159902 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381015D+00 + MO Center= -2.2D+00, -1.5D-01, 2.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.388711 8 O s 87 -0.380521 10 O s + 65 0.338001 8 O s 83 -0.301990 10 O s + 94 -0.178736 11 C py 64 -0.156885 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.192697D+00 + MO Center= 6.5D-01, -1.4D+00, -7.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202147 6 C s 2 0.182902 1 C s + 56 0.176517 7 C s 11 0.171174 2 C s + 29 0.170129 4 C s 20 0.168969 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073901D+00 + MO Center= 5.7D-01, -1.0D+00, -9.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.238621 6 C s 29 -0.237314 4 C s + 33 -0.160055 4 C s 51 0.159652 6 C s + 20 -0.154105 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064589D+00 + MO Center= 5.9D-01, 9.4D-02, -1.2D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.201271 1 C s 11 -0.187553 2 C s + 38 0.183462 5 C s 42 0.176303 5 C s + 56 -0.164631 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022994D+00 + MO Center= 6.3D-01, 1.1D+00, -1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269391 5 C s 42 0.268143 5 C s + 20 -0.172479 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.245196D-01 + MO Center= -2.6D-01, -6.6D-01, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.220533 11 C s 29 0.190139 4 C s + 33 0.160172 4 C s 85 -0.156803 10 O py + 84 0.155814 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.780517D-01 + MO Center= 5.8D-01, -3.3D-01, -1.5D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.242219 13 O py 20 -0.169697 3 C s + 11 0.151876 2 C s 49 -0.152541 6 C py + 116 0.152431 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.357670D-01 + MO Center= -1.3D-01, -5.7D-01, -1.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.209227 7 C px 85 -0.208019 10 O py + 92 0.159743 11 C s 48 -0.155410 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.038507D-01 + MO Center= 1.5D-01, -9.9D-02, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.190187 13 O py 58 -0.181611 7 C py + 85 -0.171405 10 O py 101 0.159302 12 C s + 94 0.156390 11 C py + + Vector 26 Occ=2.000000D+00 E=-7.354657D-01 + MO Center= -7.2D-02, -7.8D-01, 4.4D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206594 11 C py 85 -0.190959 10 O py + 13 -0.170745 2 C py 22 0.162149 3 C py + 48 0.152429 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.161976D-01 + MO Center= -7.3D-01, -4.0D-01, 1.4D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267451 8 O s 84 0.219888 10 O px + 111 -0.178477 13 O px 66 -0.162590 8 O px + 67 -0.158925 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.993227D-01 + MO Center= 4.0D-01, 1.6D+00, 4.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.232650 9 O py 78 -0.219417 9 O s + 77 -0.211819 9 O pz 103 0.208577 12 C py + 101 0.177071 12 C s 41 0.176092 5 C pz + 105 0.165288 12 C s 104 0.153184 12 C pz + + Vector 29 Occ=2.000000D+00 E=-6.927689D-01 + MO Center= 2.9D-01, 9.1D-01, -3.2D-03, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.292645 13 O pz 103 -0.214025 12 C py + 117 0.188422 13 O pz 77 -0.164186 9 O pz + 42 0.162490 5 C s 78 -0.158502 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.745588D-01 + MO Center= -1.9D-01, -4.0D-01, 3.6D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.210261 10 O px 57 0.176874 7 C px + 69 0.169836 8 O s 67 -0.166229 8 O py + 111 0.161289 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.677864D-01 + MO Center= 4.1D-01, -5.2D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.193747 8 O px 30 -0.175613 4 C px + 31 0.166328 4 C py 22 0.162421 3 C py + 111 -0.159182 13 O px 51 -0.156740 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.454782D-01 + MO Center= -1.6D+00, 1.9D-01, -4.2D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.385849 10 O pz 90 0.268607 10 O pz + 95 0.268579 11 C pz 68 0.222978 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.368650D-01 + MO Center= 2.4D-01, 1.7D-01, -4.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.210394 2 C px 3 0.206989 1 C px + 39 0.188069 5 C px 102 0.153699 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.271163D-01 + MO Center= 6.3D-01, -5.5D-01, -6.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247376 1 C py 13 0.204124 2 C py + 49 -0.187468 6 C py 12 0.178787 2 C px + 122 0.178063 16 H s 39 -0.157037 5 C px + 120 -0.153085 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.910507D-01 + MO Center= -1.0D+00, -2.3D-02, -8.6D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.295268 10 O px 66 0.269345 8 O px + 93 -0.192470 11 C px 88 0.187052 10 O px + 70 0.172802 8 O px 85 0.173020 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.850158D-01 + MO Center= 5.7D-01, 1.7D+00, 1.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.303155 9 O pz 113 0.259848 13 O pz + 41 0.257777 5 C pz 104 -0.222611 12 C pz + 117 0.194654 13 O pz 81 0.183628 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.764451D-01 + MO Center= 3.4D-01, 1.9D+00, -6.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.259092 5 C py 41 0.253635 5 C pz + 130 0.239501 20 H s 22 -0.174904 3 C py + 131 0.174654 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.621508D-01 + MO Center= 7.6D-01, 8.6D-01, -3.0D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.293372 13 O px 39 -0.272359 5 C px + 115 0.209451 13 O px 21 -0.203214 3 C px + 30 0.188929 4 C px 3 0.171565 1 C px + 43 -0.167196 5 C px 132 -0.152976 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.381080D-01 + MO Center= 6.5D-01, -1.1D+00, -2.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.218133 4 C py 22 -0.194671 3 C py + 4 0.186587 1 C py 13 -0.177982 2 C py + 124 0.158241 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.239840D-01 + MO Center= 5.8D-01, -2.7D-01, 1.2D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.233494 9 O px 30 -0.204119 4 C px + 57 -0.199451 7 C px 3 -0.190867 1 C px + 21 0.185310 3 C px 79 0.165659 9 O px + 12 0.157670 2 C px 102 0.150675 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.198147D-01 + MO Center= 3.6D-01, -7.9D-01, -1.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.219161 13 O pz 86 0.190007 10 O pz + 5 -0.179081 1 C pz 117 0.174961 13 O pz + 32 -0.169075 4 C pz 90 0.155280 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.843007D-01 + MO Center= -1.7D+00, -3.5D-01, 3.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.406197 8 O pz 86 -0.347439 10 O pz + 72 0.312447 8 O pz 90 -0.301760 10 O pz + 95 0.158908 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.698599D-01 + MO Center= -2.5D-01, 7.5D-01, 3.2D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.360119 13 O px 75 -0.343274 9 O px + 115 0.307038 13 O px 79 -0.267887 9 O px + 67 0.266265 8 O py 71 0.191827 8 O py + 51 0.163995 6 C s + + Vector 44 Occ=2.000000D+00 E=-4.637803D-01 + MO Center= -1.4D+00, -2.0D-01, 2.6D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.373596 8 O py 66 -0.291176 8 O px + 71 0.270166 8 O py 52 -0.256340 6 C px + 70 -0.198764 8 O px 75 0.193687 9 O px + 89 0.192163 10 O py 85 0.191131 10 O py + 48 -0.185892 6 C px 111 -0.175132 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.559216D-01 + MO Center= 4.1D-01, 1.7D+00, 8.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.534354 9 O py 80 0.385032 9 O py + 117 0.197250 13 O pz 113 0.193358 13 O pz + 114 0.186411 13 O s 40 0.159812 5 C py + 42 -0.155280 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.661411D-01 + MO Center= 5.2D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321292 6 C pz 54 0.288225 6 C pz + 32 -0.284144 4 C pz 36 -0.234773 4 C pz + 14 -0.211460 2 C pz 5 0.181695 1 C pz + 18 -0.173444 2 C pz 68 -0.169782 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.553007D-01 + MO Center= 7.9D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.295598 3 C pz 59 0.296019 7 C pz + 27 -0.251905 3 C pz 14 0.241506 2 C pz + 5 -0.230608 1 C pz 63 0.215806 7 C pz + 18 0.207316 2 C pz 9 -0.193660 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.454946D-02 + MO Center= -1.1D-01, -1.2D+00, -3.8D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427029 4 C pz 54 0.377191 6 C pz + 9 -0.313608 1 C pz 63 -0.278219 7 C pz + 99 0.265883 11 C pz 32 0.264084 4 C pz + 72 -0.263269 8 O pz 95 0.263131 11 C pz + 50 0.217687 6 C pz 68 -0.212659 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278433D-01 + MO Center= 7.8D-01, -1.5D+00, -7.1D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.498865 1 C pz 18 0.486198 2 C pz + 27 -0.481108 3 C pz 63 -0.463049 7 C pz + 59 -0.306811 7 C pz 5 0.270866 1 C pz + 14 0.263325 2 C pz 23 -0.256425 3 C pz + 105 0.163556 12 C s 62 -0.158885 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.660700D-01 + MO Center= 5.8D-01, 2.1D+00, 3.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.591028 12 C px 129 0.516502 19 H s + 102 0.493449 12 C px 133 -0.488672 21 H s + 79 -0.457953 9 O px 75 -0.344736 9 O px + 43 0.305713 5 C px 61 -0.291773 7 C px + 15 0.252014 2 C s 51 -0.247670 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.134320D-01 + MO Center= -2.1D+00, 1.0D+00, -2.3D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.359796 14 H s 87 -0.846321 10 O s + 42 -0.655298 5 C s 129 0.528166 19 H s + 96 0.504879 11 C s 52 0.464251 6 C px + 60 -0.457004 7 C s 88 0.446325 10 O px + 133 0.378101 21 H s 123 0.370895 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.198574D-01 + MO Center= -4.9D-01, -1.1D+00, -3.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.590920 11 C pz 36 -0.531847 4 C pz + 95 0.424803 11 C pz 27 0.402508 3 C pz + 18 0.364237 2 C pz 72 -0.363552 8 O pz + 54 -0.332250 6 C pz 68 -0.248021 8 O pz + 32 -0.226022 4 C pz 90 -0.212111 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.330972D-01 + MO Center= 1.4D+00, -1.6D+00, -9.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.180995 18 H s 33 -0.987018 4 C s + 125 0.939345 17 H s 123 0.921805 16 H s + 24 -0.810473 3 C s 15 -0.621393 2 C s + 42 0.599071 5 C s 121 0.532301 15 H s + 34 -0.494233 4 C px 119 -0.483540 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.544515D-01 + MO Center= 4.0D-01, 3.2D+00, -4.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.350275 5 C s 133 -1.378822 21 H s + 131 -0.953406 20 H s 129 -0.910984 19 H s + 119 0.577212 14 H s 105 -0.555227 12 C s + 123 -0.513271 16 H s 16 0.383858 2 C px + 44 0.348105 5 C py 114 0.327038 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.842205D-01 + MO Center= 1.1D+00, -1.1D+00, 6.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.383443 17 H s 123 -1.359066 16 H s + 24 -1.300494 3 C s 131 0.918161 20 H s + 15 0.863063 2 C s 121 0.844793 15 H s + 26 0.647597 3 C py 16 0.627748 2 C px + 17 0.538461 2 C py 45 -0.528723 5 C pz + + Vector 56 Occ=0.000000D+00 E= 2.946034D-01 + MO Center= 6.0D-01, 1.5D+00, -3.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.391254 20 H s 45 -1.013247 5 C pz + 129 -0.865564 19 H s 127 0.859943 18 H s + 33 -0.823972 4 C s 121 -0.803293 15 H s + 6 0.712781 1 C s 133 -0.625275 21 H s + 123 0.614363 16 H s 24 0.555744 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.133168D-01 + MO Center= 2.4D+00, -1.2D+00, -2.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.987600 18 H s 123 -1.575921 16 H s + 34 -1.434779 4 C px 6 1.403117 1 C s + 16 1.307299 2 C px 33 -0.885790 4 C s + 60 0.832527 7 C s 129 0.672174 19 H s + 26 -0.666379 3 C py 51 -0.609367 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.198621D-01 + MO Center= 2.3D-01, 3.2D-01, -8.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.263949 17 H s 121 -1.188845 15 H s + 26 1.030513 3 C py 133 1.004520 21 H s + 43 -0.957628 5 C px 15 0.899022 2 C s + 129 -0.898857 19 H s 7 -0.808969 1 C px + 131 -0.810265 20 H s 62 0.686097 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.304551D-01 + MO Center= 2.4D-01, 4.9D-01, -2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.383929 15 H s 129 -1.259052 19 H s + 125 -1.174228 17 H s 43 -1.128713 5 C px + 26 -1.122617 3 C py 133 1.123455 21 H s + 7 1.029581 1 C px 51 -0.759472 6 C s + 123 -0.739565 16 H s 8 0.729703 1 C py + + Vector 60 Occ=0.000000D+00 E= 3.492262D-01 + MO Center= 3.2D-01, 3.0D-01, -9.1D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.701805 12 C s 44 1.029140 5 C py + 15 -0.912665 2 C s 121 0.881171 15 H s + 114 -0.856760 13 O s 131 -0.577622 20 H s + 60 0.569059 7 C s 8 0.560646 1 C py + 9 -0.525837 1 C pz 35 0.524063 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.720253D-01 + MO Center= 3.6D-01, -9.8D-01, -4.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.677767 7 C py 8 0.649046 1 C py + 121 0.645327 15 H s 54 -0.639349 6 C pz + 114 -0.586637 13 O s 24 0.581716 3 C s + 15 -0.573655 2 C s 35 0.560029 4 C py + 96 -0.539267 11 C s 18 -0.470748 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.056848D-01 + MO Center= 4.8D-01, 2.4D+00, -2.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.209628 12 C s 42 -2.024821 5 C s + 44 1.661696 5 C py 107 1.528894 12 C py + 45 -1.016358 5 C pz 108 -0.682438 12 C pz + 33 -0.629113 4 C s 96 0.589511 11 C s + 17 -0.505964 2 C py 51 -0.395928 6 C s + + Vector 63 Occ=0.000000D+00 E= 4.210651D-01 + MO Center= 5.3D-01, -1.2D+00, -4.9D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.008036 7 C s 33 -1.734683 4 C s + 24 1.668379 3 C s 26 1.317313 3 C py + 34 1.144255 4 C px 15 -1.048812 2 C s + 51 -1.006236 6 C s 17 -0.961539 2 C py + 69 -0.944277 8 O s 16 0.885600 2 C px + + Vector 64 Occ=0.000000D+00 E= 4.272771D-01 + MO Center= -8.6D-01, -3.1D-01, 4.8D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.278387 11 C s 6 1.569360 1 C s + 60 -1.052929 7 C s 33 -1.035583 4 C s + 52 1.030438 6 C px 25 0.932399 3 C px + 89 0.761153 10 O py 87 -0.745288 10 O s + 42 0.730719 5 C s 78 -0.685957 9 O s + + Vector 65 Occ=0.000000D+00 E= 4.576187D-01 + MO Center= -4.4D-01, -9.4D-01, 1.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.763373 11 C s 33 1.627417 4 C s + 6 -1.509236 1 C s 69 -1.338812 8 O s + 25 -1.286842 3 C px 97 -1.046279 11 C px + 34 -0.953044 4 C px 17 0.900033 2 C py + 53 -0.853459 6 C py 78 -0.841590 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.812074D-01 + MO Center= 1.4D-01, 7.4D-01, 3.0D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.724202 9 O s 108 -1.723006 12 C pz + 60 -1.621941 7 C s 96 1.370773 11 C s + 33 1.221603 4 C s 105 -1.069124 12 C s + 42 -1.024923 5 C s 107 0.977230 12 C py + 69 -0.741923 8 O s 81 -0.735995 9 O pz + + Vector 67 Occ=0.000000D+00 E= 4.970434D-01 + MO Center= 9.9D-01, -9.5D-01, 8.4D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.676926 3 C s 35 1.703347 4 C py + 15 -1.596858 2 C s 7 -1.585319 1 C px + 17 1.460579 2 C py 60 -1.328698 7 C s + 108 1.142004 12 C pz 114 1.065076 13 O s + 26 0.948324 3 C py 8 0.900182 1 C py + + Vector 68 Occ=0.000000D+00 E= 5.002877D-01 + MO Center= 1.7D-01, -1.1D+00, 3.6D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.211519 2 C s 53 2.085024 6 C py + 8 1.880901 1 C py 6 1.848834 1 C s + 97 -1.635430 11 C px 60 -1.430440 7 C s + 16 -1.228150 2 C px 35 -1.205890 4 C py + 51 -1.123173 6 C s 52 -1.083983 6 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266862592 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 509 11 0 5588 5588 + data(b): 2.67e+08 5.77e+06 0.00e+00 2.93e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03561944 y = -0.02826554 z = 0.07773620 + + moments of inertia (a.u.) + ------------------ + 2438.875409698072 19.631310606418 26.216438638561 + 19.631310606418 1589.420664932123 -45.676207069416 + 26.216438638561 -45.676207069416 3642.509022522063 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.20 2.00 0.70 2.06 0.46 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.84 1.05 1.73 + 10 O 8 8.74 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.12 0.42 + 12 C 6 5.23 2.00 0.76 1.87 0.23 0.38 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.56 0.49 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.789253 0.000000 0.620652 + 1 0 1 0 0.254751 0.000000 0.099849 + 1 0 0 1 -0.911622 0.000000 5.594504 + + 2 2 0 0 -53.084307 0.000000 750.932681 + 2 1 1 0 -7.309127 0.000000 -22.201431 + 2 1 0 1 -0.319453 0.000000 -17.119536 + 2 0 2 0 -44.828803 0.000000 1257.889360 + 2 0 1 1 -3.528320 0.000000 10.663256 + 2 0 0 2 -62.439178 0.000000 101.535283 + + + Parallel integral file used 509 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.631533 -4.378032 0.351217 -0.000764 0.001037 -0.000228 + 2 C 3.652298 -1.571463 -0.664472 -0.001475 0.001144 -0.000354 + 3 C 1.700573 -5.550266 0.309047 -0.000129 -0.000444 -0.000129 + 4 C 3.849434 -4.138694 -0.203568 0.000473 0.000265 0.000442 + 5 C 0.932073 6.539482 -0.538944 0.000197 -0.000489 -0.004427 + 6 C -0.867856 -1.795419 -0.108882 0.001393 -0.000373 -0.000138 + 7 C 1.315434 -0.418339 -0.601057 0.002733 -0.006119 0.001103 + 8 O -5.311704 -2.007953 0.488803 -0.000583 -0.000190 0.001195 + 9 O 1.169436 3.518759 2.884878 -0.000198 -0.001584 0.007833 + 10 O -3.686160 1.738876 -0.531372 -0.001367 0.003130 -0.000988 + 11 C -3.452914 -0.754369 -0.018467 0.001254 -0.002451 -0.001485 + 12 C 1.112444 3.996630 0.650266 0.002805 0.004524 -0.002332 + 13 O 1.229979 2.152816 -1.169662 -0.005882 0.001008 -0.002705 + 14 H -5.397017 2.293508 -0.434405 0.001736 -0.000436 -0.000369 + 15 H -2.305155 -5.438687 0.745293 0.001294 0.000247 -0.000025 + 16 H 5.284726 -0.453037 -1.075944 -0.000464 -0.000799 -0.000023 + 17 H 1.839344 -7.535259 0.673156 -0.000203 0.000847 -0.000059 + 18 H 5.667935 -5.027208 -0.245953 -0.000723 0.000345 0.000017 + 19 H -0.725928 6.615224 -1.726482 -0.000229 0.000522 0.001385 + 20 H 0.804559 7.954928 0.919793 -0.000084 -0.000678 -0.000137 + 21 H 2.580061 6.893214 -1.692967 0.000216 0.000494 0.001426 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.22 | + ---------------------------------------- + | WALL | 0.09 | 15.22 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -644.67493726 -1.3D-03 0.00798 0.00126 0.07127 0.15281 260.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38141 -0.00094 + 2 Stretch 1 6 1.39380 -0.00147 + 3 Stretch 1 15 1.06906 -0.00121 + 4 Stretch 2 4 1.38418 -0.00079 + 5 Stretch 2 7 1.37938 -0.00192 + 6 Stretch 2 16 1.06954 -0.00081 + 7 Stretch 3 4 1.38730 -0.00072 + 8 Stretch 3 17 1.07046 -0.00086 + 9 Stretch 4 18 1.07127 -0.00080 + 10 Stretch 5 12 1.48856 0.00060 + 11 Stretch 5 19 1.07996 -0.00060 + 12 Stretch 5 20 1.07771 -0.00056 + 13 Stretch 5 21 1.08097 -0.00055 + 14 Stretch 6 7 1.39057 -0.00259 + 15 Stretch 6 11 1.47549 -0.00100 + 16 Stretch 7 13 1.39420 0.00358 + 17 Stretch 8 11 1.21640 0.00084 + 18 Stretch 9 12 1.20962 0.00798 + 19 Stretch 10 11 1.35264 0.00287 + 20 Stretch 10 14 0.95311 -0.00180 + 21 Stretch 12 13 1.37236 0.00449 + 22 Bend 1 3 4 119.57982 -0.00047 + 23 Bend 1 3 17 119.93496 0.00015 + 24 Bend 1 6 7 118.16484 0.00061 + 25 Bend 1 6 11 116.33486 0.00087 + 26 Bend 2 4 3 120.07494 -0.00041 + 27 Bend 2 4 18 119.65513 0.00021 + 28 Bend 2 7 6 121.17019 0.00074 + 29 Bend 2 7 13 117.09973 0.00067 + 30 Bend 3 1 6 121.17396 -0.00030 + 31 Bend 3 1 15 120.49639 -0.00012 + 32 Bend 3 4 18 120.26992 0.00020 + 33 Bend 4 2 7 119.83183 -0.00017 + 34 Bend 4 2 16 121.20542 -0.00012 + 35 Bend 4 3 17 120.48517 0.00032 + 36 Bend 5 12 9 127.14700 0.00032 + 37 Bend 5 12 13 110.42175 -0.00078 + 38 Bend 6 1 15 118.32943 0.00042 + 39 Bend 6 7 13 121.66044 -0.00140 + 40 Bend 6 11 8 123.58958 0.00043 + 41 Bend 6 11 10 116.24917 -0.00079 + 42 Bend 7 2 16 118.96262 0.00029 + 43 Bend 7 6 11 125.49990 -0.00148 + 44 Bend 7 13 12 122.94615 0.00022 + 45 Bend 8 11 10 120.16090 0.00036 + 46 Bend 9 12 13 122.42993 0.00046 + 47 Bend 11 10 14 112.10073 0.00017 + 48 Bend 12 5 19 109.36848 0.00026 + 49 Bend 12 5 20 109.23700 -0.00059 + 50 Bend 12 5 21 110.09881 0.00019 + 51 Bend 19 5 20 109.88475 -0.00021 + 52 Bend 19 5 21 108.67882 0.00049 + 53 Bend 20 5 21 109.56093 -0.00014 + 54 Torsion 1 3 4 2 0.11893 0.00007 + 55 Torsion 1 3 4 18 -179.85144 0.00005 + 56 Torsion 1 6 7 2 0.76174 0.00034 + 57 Torsion 1 6 7 13 177.63862 0.00054 + 58 Torsion 1 6 11 8 1.90830 0.00057 + 59 Torsion 1 6 11 10 -178.30790 0.00056 + 60 Torsion 2 4 3 17 -179.80203 0.00002 + 61 Torsion 2 7 6 11 -179.47864 0.00052 + 62 Torsion 2 7 13 12 -99.59136 0.00142 + 63 Torsion 3 1 6 7 -0.33072 -0.00015 + 64 Torsion 3 1 6 11 179.88763 -0.00032 + 65 Torsion 3 4 2 7 0.30372 0.00010 + 66 Torsion 3 4 2 16 -179.56726 -0.00009 + 67 Torsion 4 2 7 6 -0.75587 -0.00031 + 68 Torsion 4 2 7 13 -177.76985 -0.00044 + 69 Torsion 4 3 1 6 -0.10147 -0.00004 + 70 Torsion 4 3 1 15 -179.92947 -0.00011 + 71 Torsion 5 12 13 7 -177.57443 -0.00027 + 72 Torsion 6 1 3 17 179.81993 0.00001 + 73 Torsion 6 7 2 16 179.11800 -0.00012 + 74 Torsion 6 7 13 12 83.41032 0.00123 + 75 Torsion 6 11 10 14 -179.73517 -0.00010 + 76 Torsion 7 2 4 18 -179.72573 0.00012 + 77 Torsion 7 6 1 15 179.50091 -0.00008 + 78 Torsion 7 6 11 8 -177.85525 0.00039 + 79 Torsion 7 6 11 10 1.92855 0.00038 + 80 Torsion 7 13 12 9 2.81542 -0.00035 + 81 Torsion 8 11 10 14 0.05653 -0.00011 + 82 Torsion 9 12 5 19 -121.83033 0.00046 + 83 Torsion 9 12 5 20 -1.53032 0.00000 + 84 Torsion 9 12 5 21 118.82083 -0.00042 + 85 Torsion 11 6 1 15 -0.28074 -0.00025 + 86 Torsion 11 6 7 13 -2.60175 0.00072 + 87 Torsion 13 7 2 16 2.10402 -0.00025 + 88 Torsion 13 12 5 19 58.58249 0.00037 + 89 Torsion 13 12 5 20 178.88249 -0.00009 + 90 Torsion 13 12 5 21 -60.76635 -0.00051 + 91 Torsion 15 1 3 17 -0.00808 -0.00006 + 92 Torsion 16 2 4 18 0.40330 -0.00007 + 93 Torsion 17 3 4 18 0.22760 -0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 260.7s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 260.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.986D+06 #integrals = 2.223D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6726653260 1.47D-01 2.27D-02 136.8 + 2 -644.6752637728 1.13D-02 2.78D-03 138.1 + 3 -644.6752863877 1.23D-04 3.36D-05 140.5 + 4 -644.6752863911 4.13D-06 7.36D-07 142.5 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675286391127 + One-electron energy = -2438.558391764141 + Two-electron energy = 1008.995388560878 + Nuclear repulsion energy = 784.887716812136 + + Time for solution = 15.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6230 + 2 -20.6203 + 3 -20.5697 + 4 -20.5693 + 5 -11.4228 + 6 -11.4151 + 7 -11.3412 + 8 -11.2772 + 9 -11.2690 + 10 -11.2659 + 11 -11.2573 + 12 -11.2544 + 13 -11.2454 + 14 -1.4983 + 15 -1.4893 + 16 -1.3924 + 17 -1.3815 + 18 -1.1917 + 19 -1.0736 + 20 -1.0654 + 21 -1.0226 + 22 -0.9252 + 23 -0.8797 + 24 -0.8368 + 25 -0.8052 + 26 -0.7354 + 27 -0.7167 + 28 -0.7002 + 29 -0.6942 + 30 -0.6757 + 31 -0.6684 + 32 -0.6468 + 33 -0.6367 + 34 -0.6264 + 35 -0.5908 + 36 -0.5860 + 37 -0.5768 + 38 -0.5621 + 39 -0.5379 + 40 -0.5234 + 41 -0.5196 + 42 -0.4845 + 43 -0.4706 + 44 -0.4635 + 45 -0.4556 + 46 -0.3657 + 47 -0.3545 + 48 0.0747 + 49 0.1279 + 50 0.1683 + 51 0.2130 + 52 0.2203 + 53 0.2335 + 54 0.2541 + 55 0.2848 + 56 0.2954 + 57 0.3134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498274D+00 + MO Center= -1.1D+00, 6.1D-01, 7.2D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.298867 10 O s 83 0.266159 10 O s + 114 0.266696 13 O s 110 0.210606 13 O s + 92 0.191957 11 C s 65 0.185675 8 O s + 69 0.182401 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.489289D+00 + MO Center= -4.8D-01, 9.1D-01, 9.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.312719 13 O s 110 0.262158 13 O s + 87 -0.234197 10 O s 83 -0.204228 10 O s + 78 0.194543 9 O s 74 0.189188 9 O s + 101 0.184955 12 C s 65 -0.161089 8 O s + 92 -0.154899 11 C s + + Vector 16 Occ=2.000000D+00 E=-1.392420D+00 + MO Center= 5.7D-01, 1.6D+00, 5.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.375011 9 O s 114 -0.366426 13 O s + 74 0.356610 9 O s 110 -0.267171 13 O s + 104 0.213943 12 C pz 73 -0.163210 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381530D+00 + MO Center= -2.3D+00, -2.1D-01, 4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395469 8 O s 87 -0.380400 10 O s + 65 0.344595 8 O s 83 -0.300951 10 O s + 94 -0.183494 11 C py 64 -0.159941 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191728D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201372 6 C s 2 0.182438 1 C s + 56 0.177152 7 C s 11 0.171511 2 C s + 29 0.170409 4 C s 20 0.168957 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073575D+00 + MO Center= 5.9D-01, -9.2D-01, -9.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.233861 4 C s 47 -0.229757 6 C s + 20 0.161875 3 C s 33 0.157288 4 C s + 51 -0.152553 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.065391D+00 + MO Center= 5.7D-01, 3.7D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.203091 1 C s 11 -0.192722 2 C s + 38 0.177555 5 C s 42 0.169859 5 C s + 56 -0.155514 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022551D+00 + MO Center= 6.3D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.266811 5 C s 42 0.264999 5 C s + 20 -0.174664 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.252155D-01 + MO Center= -2.6D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219392 11 C s 29 0.187936 4 C s + 33 0.157973 4 C s 84 0.157156 10 O px + 85 -0.157479 10 O py + + Vector 23 Occ=2.000000D+00 E=-8.796802D-01 + MO Center= 5.6D-01, -2.8D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.247098 13 O py 20 -0.168568 3 C s + 116 0.155137 13 O py 11 0.151126 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.367582D-01 + MO Center= -1.1D-01, -5.8D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213020 7 C px 85 -0.206516 10 O py + 92 0.157137 11 C s 48 -0.156113 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.051558D-01 + MO Center= 1.4D-01, -1.7D-01, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.186601 13 O py 58 -0.182134 7 C py + 85 -0.174305 10 O py 94 0.159538 11 C py + 101 0.152274 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.354270D-01 + MO Center= -5.7D-02, -8.0D-01, 4.5D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.205471 11 C py 85 -0.191510 10 O py + 13 -0.171955 2 C py 22 0.161354 3 C py + 48 0.152273 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.167018D-01 + MO Center= -7.3D-01, -3.8D-01, 1.8D-02, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.265245 8 O s 84 0.221656 10 O px + 111 -0.183255 13 O px 67 -0.161403 8 O py + 66 -0.158087 8 O px + + Vector 28 Occ=2.000000D+00 E=-7.001530D-01 + MO Center= 4.3D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243974 9 O py 103 0.229870 12 C py + 78 -0.208538 9 O s 77 -0.201556 9 O pz + 41 0.183142 5 C pz 101 0.178097 12 C s + 105 0.175059 12 C s 42 -0.168217 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.942318D-01 + MO Center= 2.6D-01, 8.5D-01, 4.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.292004 13 O pz 103 -0.191575 12 C py + 117 0.189810 13 O pz 77 -0.187518 9 O pz + 78 -0.187009 9 O s 42 0.150775 5 C s + + Vector 30 Occ=2.000000D+00 E=-6.756709D-01 + MO Center= -2.4D-01, -4.2D-01, 2.9D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.213161 10 O px 69 0.176151 8 O s + 57 0.173104 7 C px 111 0.171156 13 O px + 67 -0.169992 8 O py + + Vector 31 Occ=2.000000D+00 E=-6.683774D-01 + MO Center= 4.4D-01, -5.8D-01, 9.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.191786 8 O px 30 -0.183892 4 C px + 22 0.167824 3 C py 31 0.163262 4 C py + 51 -0.159181 6 C s 111 -0.158626 13 O px + + Vector 32 Occ=2.000000D+00 E=-6.468308D-01 + MO Center= -1.7D+00, 1.9D-01, -2.8D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398117 10 O pz 90 0.276966 10 O pz + 95 0.275913 11 C pz 68 0.229325 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.367008D-01 + MO Center= 3.4D-01, 1.5D-01, -4.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.210678 1 C px 12 0.211678 2 C px + 39 0.186805 5 C px 57 -0.157105 7 C px + 102 0.155829 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.264275D-01 + MO Center= 6.4D-01, -6.1D-01, -5.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.249060 1 C py 13 0.205013 2 C py + 49 -0.187225 6 C py 12 0.182432 2 C px + 122 0.179979 16 H s 120 -0.154652 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.907959D-01 + MO Center= -1.0D+00, -1.2D-01, -6.0D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.291241 10 O px 66 0.265838 8 O px + 93 -0.188837 11 C px 88 0.185111 10 O px + 85 0.175980 10 O py 70 0.170532 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.859926D-01 + MO Center= 5.6D-01, 1.8D+00, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.303887 9 O pz 41 0.269791 5 C pz + 113 0.255583 13 O pz 104 -0.220653 12 C pz + 117 0.192001 13 O pz 81 0.183245 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.768059D-01 + MO Center= 3.2D-01, 1.9D+00, -8.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265030 5 C py 41 0.240796 5 C pz + 130 0.235378 20 H s 22 -0.172767 3 C py + 131 0.170673 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620550D-01 + MO Center= 7.6D-01, 9.2D-01, -3.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.294418 13 O px 39 -0.279613 5 C px + 115 0.211273 13 O px 21 -0.201549 3 C px + 30 0.186089 4 C px 43 -0.170596 5 C px + 3 0.168937 1 C px 132 -0.154420 21 H s + 128 0.150380 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.379049D-01 + MO Center= 6.6D-01, -1.2D+00, -2.1D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.220999 4 C py 22 -0.204647 3 C py + 4 0.191306 1 C py 13 -0.184627 2 C py + 124 0.163636 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.234485D-01 + MO Center= 5.7D-01, -2.6D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.230562 9 O px 30 -0.202750 4 C px + 57 -0.199286 7 C px 3 -0.189829 1 C px + 21 0.183014 3 C px 79 0.163092 9 O px + 12 0.157017 2 C px 39 -0.151100 5 C px + + Vector 41 Occ=2.000000D+00 E=-5.196282D-01 + MO Center= 3.5D-01, -8.2D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.216390 13 O pz 86 0.194153 10 O pz + 5 -0.180118 1 C pz 117 0.173367 13 O pz + 32 -0.169598 4 C pz 90 0.158825 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.845308D-01 + MO Center= -1.7D+00, -3.2D-01, 6.4D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.404438 8 O pz 86 -0.338727 10 O pz + 72 0.310913 8 O pz 90 -0.295254 10 O pz + 95 0.157941 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.706311D-01 + MO Center= -3.8D-01, 6.6D-01, 3.3D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.343876 13 O px 75 -0.335117 9 O px + 115 0.294719 13 O px 67 0.276810 8 O py + 79 -0.260523 9 O px 71 0.199366 8 O py + 51 0.165640 6 C s 86 -0.157862 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.635280D-01 + MO Center= -1.4D+00, -1.3D-01, 2.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.364418 8 O py 66 -0.288252 8 O px + 71 0.263442 8 O py 52 -0.252755 6 C px + 75 0.202603 9 O px 70 -0.196936 8 O px + 85 0.188052 10 O py 89 0.188775 10 O py + 48 -0.182392 6 C px 111 -0.174910 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.556375D-01 + MO Center= 3.5D-01, 1.7D+00, 8.8D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.531498 9 O py 80 0.382799 9 O py + 117 0.190026 13 O pz 114 0.188977 13 O s + 113 0.185225 13 O pz 40 0.157923 5 C py + 42 -0.155202 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656677D-01 + MO Center= 5.2D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321835 6 C pz 54 0.289531 6 C pz + 32 -0.283859 4 C pz 36 -0.234633 4 C pz + 14 -0.213880 2 C pz 5 0.184460 1 C pz + 18 -0.175936 2 C pz 68 -0.170657 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.544523D-01 + MO Center= 8.0D-01, -1.5D+00, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.297189 3 C pz 59 -0.296451 7 C pz + 27 0.253466 3 C pz 14 -0.240762 2 C pz + 5 0.228898 1 C pz 63 -0.217224 7 C pz + 18 -0.206891 2 C pz 9 0.192463 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.470744D-02 + MO Center= -1.0D-01, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429086 4 C pz 54 0.379829 6 C pz + 9 -0.312317 1 C pz 63 -0.279625 7 C pz + 32 0.265335 4 C pz 99 0.265730 11 C pz + 72 -0.263550 8 O pz 95 0.263099 11 C pz + 50 0.218711 6 C pz 68 -0.212530 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278678D-01 + MO Center= 7.8D-01, -1.5D+00, -7.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.500654 1 C pz 18 0.488622 2 C pz + 27 -0.479642 3 C pz 63 -0.462464 7 C pz + 59 -0.306601 7 C pz 5 0.271998 1 C pz + 14 0.264227 2 C pz 23 -0.255761 3 C pz + 105 0.160925 12 C s 62 -0.156412 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.683007D-01 + MO Center= 5.7D-01, 2.1D+00, 3.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.589863 12 C px 129 0.526308 19 H s + 133 -0.495849 21 H s 102 0.491547 12 C px + 79 -0.458164 9 O px 75 -0.343175 9 O px + 43 0.311119 5 C px 61 -0.299694 7 C px + 15 0.261141 2 C s 51 -0.251024 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.130458D-01 + MO Center= -2.2D+00, 1.0D+00, -1.9D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.378138 14 H s 87 -0.851618 10 O s + 42 -0.635991 5 C s 129 0.507799 19 H s + 96 0.497531 11 C s 52 0.468541 6 C px + 60 -0.454189 7 C s 88 0.455212 10 O px + 133 0.363845 21 H s 123 0.361432 16 H s + + Vector 52 Occ=0.000000D+00 E= 2.203168D-01 + MO Center= -4.9D-01, -1.1D+00, -2.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.596672 11 C pz 36 -0.533696 4 C pz + 95 0.428032 11 C pz 27 0.404672 3 C pz + 18 0.365977 2 C pz 72 -0.365904 8 O pz + 54 -0.332138 6 C pz 68 -0.249444 8 O pz + 32 -0.226464 4 C pz 90 -0.217195 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.335427D-01 + MO Center= 1.5D+00, -1.7D+00, -9.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.193078 18 H s 33 -1.000097 4 C s + 125 0.952167 17 H s 123 0.933498 16 H s + 24 -0.812192 3 C s 15 -0.626090 2 C s + 42 0.548782 5 C s 121 0.526931 15 H s + 34 -0.497736 4 C px 119 -0.477623 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.541243D-01 + MO Center= 4.4D-01, 3.2D+00, -5.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.366997 5 C s 133 -1.387366 21 H s + 129 -0.943075 19 H s 131 -0.942858 20 H s + 105 -0.550417 12 C s 119 0.549129 14 H s + 123 -0.507139 16 H s 16 0.388913 2 C px + 44 0.343437 5 C py 114 0.332602 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848021D-01 + MO Center= 1.2D+00, -1.1D+00, 4.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 1.389757 16 H s 125 -1.388263 17 H s + 24 1.315033 3 C s 131 -0.896411 20 H s + 15 -0.891319 2 C s 121 -0.844962 15 H s + 26 -0.650181 3 C py 16 -0.638567 2 C px + 17 -0.554874 2 C py 7 -0.526643 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953505D-01 + MO Center= 5.8D-01, 1.7D+00, -3.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.451747 20 H s 45 -1.037285 5 C pz + 129 -0.874139 19 H s 127 0.853832 18 H s + 33 -0.805271 4 C s 121 -0.773943 15 H s + 6 0.702546 1 C s 133 -0.622922 21 H s + 123 0.561259 16 H s 24 0.527005 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.133633D-01 + MO Center= 2.4D+00, -1.2D+00, -2.7D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.993826 18 H s 123 -1.562796 16 H s + 34 -1.439988 4 C px 6 1.394182 1 C s + 16 1.306024 2 C px 33 -0.870625 4 C s + 60 0.829427 7 C s 26 -0.708473 3 C py + 129 0.686653 19 H s 35 0.619624 4 C py + + Vector 58 Occ=0.000000D+00 E= 3.203549D-01 + MO Center= 2.2D-01, 3.5D-01, -1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.229184 17 H s 121 -1.194980 15 H s + 133 1.028461 21 H s 26 0.996967 3 C py + 43 -0.984526 5 C px 15 0.917016 2 C s + 129 -0.917840 19 H s 7 -0.805280 1 C px + 131 -0.781158 20 H s 62 0.663375 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.307256D-01 + MO Center= 2.2D-01, 3.6D-01, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.418860 15 H s 129 -1.227683 19 H s + 125 -1.185148 17 H s 26 -1.130863 3 C py + 43 -1.099365 5 C px 133 1.099344 21 H s + 7 1.057191 1 C px 51 -0.752480 6 C s + 62 -0.742283 7 C py 123 -0.737793 16 H s + + Vector 60 Occ=0.000000D+00 E= 3.517119D-01 + MO Center= 3.4D-01, 3.2D-01, -1.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.732461 12 C s 44 1.034490 5 C py + 15 -0.872027 2 C s 114 -0.873388 13 O s + 121 0.801059 15 H s 131 -0.544732 20 H s + 9 -0.524586 1 C pz 8 0.518954 1 C py + 60 0.520573 7 C s 35 0.508002 4 C py + + Vector 61 Occ=0.000000D+00 E= 3.713204D-01 + MO Center= 3.5D-01, -9.6D-01, -4.5D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.697350 15 H s 62 0.681909 7 C py + 8 0.666792 1 C py 114 -0.625417 13 O s + 54 -0.615707 6 C pz 15 -0.586447 2 C s + 24 0.587739 3 C s 35 0.570739 4 C py + 96 -0.551971 11 C s 18 -0.459112 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066725D-01 + MO Center= 4.9D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.149390 12 C s 42 -2.039680 5 C s + 44 1.652955 5 C py 107 1.538267 12 C py + 45 -1.003624 5 C pz 108 -0.727704 12 C pz + 33 -0.721549 4 C s 96 0.626069 11 C s + 17 -0.564268 2 C py 16 0.451073 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211436D-01 + MO Center= 5.2D-01, -1.1D+00, -6.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.998706 7 C s 24 1.688828 3 C s + 33 -1.689346 4 C s 26 1.307442 3 C py + 34 1.134378 4 C px 15 -1.058231 2 C s + 51 -0.982461 6 C s 69 -0.941569 8 O s + 17 -0.912323 2 C py 105 -0.894931 12 C s + + Vector 64 Occ=0.000000D+00 E= 4.295502D-01 + MO Center= -8.2D-01, -3.9D-01, 6.4D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.238936 11 C s 6 1.640828 1 C s + 60 -1.119159 7 C s 33 -1.068504 4 C s + 52 1.039300 6 C px 25 0.965994 3 C px + 89 0.754080 10 O py 87 -0.749786 10 O s + 78 -0.691345 9 O s 42 0.664658 5 C s + + Vector 65 Occ=0.000000D+00 E= 4.578718D-01 + MO Center= -4.4D-01, -9.4D-01, 1.4D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.855678 11 C s 33 1.657219 4 C s + 6 -1.476630 1 C s 69 -1.335851 8 O s + 25 -1.274798 3 C px 97 -1.027996 11 C px + 34 -0.980832 4 C px 17 0.915300 2 C py + 53 -0.865408 6 C py 78 -0.838701 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.834725D-01 + MO Center= 1.3D-01, 7.5D-01, 3.2D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 1.768580 12 C pz 78 -1.759197 9 O s + 60 1.689824 7 C s 96 -1.332656 11 C s + 33 -1.123419 4 C s 105 1.104323 12 C s + 42 1.024470 5 C s 107 -0.949648 12 C py + 16 0.790754 2 C px 69 0.794585 8 O s + + Vector 67 Occ=0.000000D+00 E= 4.979714D-01 + MO Center= 1.1D+00, -1.3D+00, 2.5D-02, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.652731 3 C s 15 -2.006985 2 C s + 35 1.916240 4 C py 7 -1.620630 1 C px + 17 1.531829 2 C py 60 -1.079500 7 C s + 33 1.013398 4 C s 52 1.010858 6 C px + 26 0.958728 3 C py 114 0.953140 13 O s + + Vector 68 Occ=0.000000D+00 E= 5.013355D-01 + MO Center= 3.9D-02, -7.2D-01, 9.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.132020 6 C py 8 1.958114 1 C py + 15 1.815685 2 C s 6 1.631883 1 C s + 60 -1.521155 7 C s 97 -1.484831 11 C px + 51 -1.204655 6 C s 16 -1.157359 2 C px + 108 1.070366 12 C pz 52 -0.966422 6 C px + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=266862592 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 509 14 0 7112 7112 + data(b): 2.67e+08 7.34e+06 0.00e+00 3.73e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.04020821 y = -0.02572539 z = 0.08547574 + + moments of inertia (a.u.) + ------------------ + 2436.712634612767 21.712921964384 37.298944679059 + 21.712921964384 1586.655012672419 -50.444820470509 + 37.298944679059 -50.444820470509 3646.361668928235 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.46 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.56 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.74 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.20 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.23 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.90 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.799816 0.000000 0.232097 + 1 0 1 0 0.261310 0.000000 0.308945 + 1 0 0 1 -0.916817 0.000000 6.248098 + + 2 2 0 0 -52.932248 0.000000 752.071138 + 2 1 1 0 -7.277048 0.000000 -23.004874 + 2 1 0 1 -0.253898 0.000000 -22.984880 + 2 0 2 0 -45.114727 0.000000 1258.688751 + 2 0 1 1 -3.575879 0.000000 13.069053 + 2 0 0 2 -62.389719 0.000000 99.392599 + + + Parallel integral file used 509 records with 0 large values + + Line search: + step= 1.00 grad=-6.8D-04 hess= 3.3D-04 energy= -644.675286 mode=accept + new step= 1.00 predicted energy= -644.675286 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33466154 -2.31436368 0.17007525 + 2 C 6.0000 1.94030005 -0.82829905 -0.33661420 + 3 C 6.0000 0.89829967 -2.93780760 0.14646125 + 4 C 6.0000 2.03945956 -2.19034752 -0.10828782 + 5 C 6.0000 0.50070981 3.45590695 -0.30078101 + 6 C 6.0000 -0.45756884 -0.94281839 -0.05678164 + 7 C 6.0000 0.70365173 -0.21383926 -0.30700258 + 8 O 8.0000 -2.80745690 -1.07542943 0.25548052 + 9 O 8.0000 0.56666957 1.87717525 1.52312478 + 10 O 8.0000 -1.96046978 0.92091272 -0.23144263 + 11 C 6.0000 -1.82860845 -0.39909689 0.00411394 + 12 C 6.0000 0.57598566 2.11775247 0.34143140 + 13 O 8.0000 0.67259631 1.13931610 -0.60484926 + 14 H 1.0000 -2.86811516 1.21203480 -0.17161934 + 15 H 1.0000 -1.22614803 -2.87216600 0.36840799 + 16 H 1.0000 2.80532727 -0.23339343 -0.54415827 + 17 H 1.0000 0.96868534 -3.99130758 0.32660544 + 18 H 1.0000 3.00154622 -2.66253610 -0.13070794 + 19 H 1.0000 -0.35144144 3.48327253 -0.96438833 + 20 H 1.0000 0.40687022 4.21563948 0.45779785 + 21 H 1.0000 1.38997684 3.63362353 -0.88978118 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 784.8877168121 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2320974929 0.3089446711 6.2480976003 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675286391127 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.632419 -4.373513 0.321396 -0.000508 -0.000180 -0.000325 + 2 C 3.666635 -1.565258 -0.636109 0.000237 0.001478 -0.000017 + 3 C 1.697540 -5.551651 0.276772 0.000021 -0.000328 -0.000118 + 4 C 3.854020 -4.139157 -0.204634 0.000239 -0.000173 0.000348 + 5 C 0.946204 6.530717 -0.568394 0.000303 -0.001163 -0.001664 + 6 C -0.864680 -1.781668 -0.107302 -0.001177 0.000972 -0.000369 + 7 C 1.329709 -0.404098 -0.580151 0.003159 0.001051 -0.000532 + 8 O -5.305324 -2.032267 0.482788 0.000600 0.000674 0.000789 + 9 O 1.070850 3.547347 2.878288 -0.000589 -0.000120 0.000590 + 10 O -3.704751 1.740273 -0.437363 -0.000623 -0.001968 0.000586 + 11 C -3.455569 -0.754184 0.007774 -0.000204 0.000103 -0.001478 + 12 C 1.088455 4.001972 0.645212 0.003042 -0.000216 -0.001556 + 13 O 1.271023 2.152995 -1.142999 -0.003677 -0.000692 0.002896 + 14 H -5.419952 2.290414 -0.324314 -0.000430 0.000313 -0.000390 + 15 H -2.317084 -5.427607 0.696190 0.000109 0.000380 0.000069 + 16 H 5.301300 -0.441050 -1.028310 -0.000263 -0.000218 -0.000112 + 17 H 1.830550 -7.542478 0.617195 -0.000069 0.000378 0.000059 + 18 H 5.672100 -5.031464 -0.247002 -0.000219 0.000227 -0.000068 + 19 H -0.664128 6.582431 -1.822430 0.000222 -0.000135 0.000550 + 20 H 0.768873 7.966403 0.865112 -0.000004 -0.000415 0.000104 + 21 H 2.626675 6.866553 -1.681443 -0.000170 0.000032 0.000640 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.18 | + ---------------------------------------- + | WALL | 0.09 | 15.18 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -644.67528639 -3.5D-04 0.00296 0.00061 0.03396 0.11035 312.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38182 0.00011 + 2 Stretch 1 6 1.39560 -0.00037 + 3 Stretch 1 15 1.07015 -0.00028 + 4 Stretch 2 4 1.38461 0.00003 + 5 Stretch 2 7 1.38121 -0.00077 + 6 Stretch 2 16 1.07017 -0.00031 + 7 Stretch 3 4 1.38775 0.00021 + 8 Stretch 3 17 1.07111 -0.00037 + 9 Stretch 4 18 1.07195 -0.00030 + 10 Stretch 5 12 1.48619 -0.00137 + 11 Stretch 5 19 1.08041 -0.00052 + 12 Stretch 5 20 1.07770 -0.00022 + 13 Stretch 5 21 1.08134 -0.00048 + 14 Stretch 6 7 1.39372 0.00129 + 15 Stretch 6 11 1.47617 0.00027 + 16 Stretch 7 13 1.38590 -0.00296 + 17 Stretch 8 11 1.21604 -0.00069 + 18 Stretch 9 12 1.20597 0.00061 + 19 Stretch 10 11 1.34733 -0.00155 + 20 Stretch 10 14 0.95507 0.00048 + 21 Stretch 12 13 1.36459 -0.00257 + 22 Bend 1 3 4 119.59415 0.00012 + 23 Bend 1 3 17 119.96817 -0.00009 + 24 Bend 1 6 7 118.02371 -0.00056 + 25 Bend 1 6 11 115.91720 -0.00101 + 26 Bend 2 4 3 120.08071 0.00007 + 27 Bend 2 4 18 119.61337 -0.00010 + 28 Bend 2 7 6 121.14057 0.00040 + 29 Bend 2 7 13 116.73194 -0.00071 + 30 Bend 3 1 6 121.27861 0.00007 + 31 Bend 3 1 15 120.75057 0.00010 + 32 Bend 3 4 18 120.30589 0.00003 + 33 Bend 4 2 7 119.88147 -0.00011 + 34 Bend 4 2 16 121.39498 0.00005 + 35 Bend 4 3 17 120.43750 -0.00003 + 36 Bend 5 12 9 127.05979 0.00037 + 37 Bend 5 12 13 110.45842 -0.00079 + 38 Bend 6 1 15 117.97022 -0.00017 + 39 Bend 6 7 13 122.04625 0.00032 + 40 Bend 6 11 8 123.45542 -0.00035 + 41 Bend 6 11 10 116.39446 0.00086 + 42 Bend 7 2 16 118.72229 0.00006 + 43 Bend 7 6 11 126.05721 0.00157 + 44 Bend 7 13 12 123.54778 0.00066 + 45 Bend 8 11 10 120.14951 -0.00051 + 46 Bend 9 12 13 122.47984 0.00042 + 47 Bend 11 10 14 112.37679 0.00024 + 48 Bend 12 5 19 109.15781 -0.00007 + 49 Bend 12 5 20 109.57160 -0.00032 + 50 Bend 12 5 21 109.98033 0.00004 + 51 Bend 19 5 20 110.23100 0.00010 + 52 Bend 19 5 21 108.05362 0.00021 + 53 Bend 20 5 21 109.82516 0.00005 + 54 Torsion 1 3 4 2 0.02137 0.00004 + 55 Torsion 1 3 4 18 -179.91017 0.00004 + 56 Torsion 1 6 7 2 0.30158 0.00015 + 57 Torsion 1 6 7 13 176.91641 0.00021 + 58 Torsion 1 6 11 8 1.15726 0.00042 + 59 Torsion 1 6 11 10 -179.12770 0.00028 + 60 Torsion 2 4 3 17 -179.82634 0.00003 + 61 Torsion 2 7 6 11 179.78134 0.00022 + 62 Torsion 2 7 13 12 -101.51980 0.00106 + 63 Torsion 3 1 6 7 -0.11001 -0.00006 + 64 Torsion 3 1 6 11 -179.64240 -0.00014 + 65 Torsion 3 4 2 7 0.16699 0.00005 + 66 Torsion 3 4 2 16 -179.41834 -0.00003 + 67 Torsion 4 2 7 6 -0.33328 -0.00015 + 68 Torsion 4 2 7 13 -177.12074 -0.00023 + 69 Torsion 4 3 1 6 -0.04843 -0.00003 + 70 Torsion 4 3 1 15 -179.76125 -0.00003 + 71 Torsion 5 12 13 7 -177.25946 -0.00038 + 72 Torsion 6 1 3 17 179.80001 -0.00002 + 73 Torsion 6 7 2 16 179.26310 -0.00007 + 74 Torsion 6 7 13 12 81.72415 0.00097 + 75 Torsion 6 11 10 14 -179.59476 -0.00010 + 76 Torsion 7 2 4 18 -179.90099 0.00005 + 77 Torsion 7 6 1 15 179.61054 -0.00006 + 78 Torsion 7 6 11 8 -178.33215 0.00034 + 79 Torsion 7 6 11 10 1.38289 0.00021 + 80 Torsion 7 13 12 9 3.21539 -0.00051 + 81 Torsion 8 11 10 14 0.13030 -0.00023 + 82 Torsion 9 12 5 19 -122.32165 0.00014 + 83 Torsion 9 12 5 20 -1.52174 0.00003 + 84 Torsion 9 12 5 21 119.29293 -0.00009 + 85 Torsion 11 6 1 15 0.07815 -0.00014 + 86 Torsion 11 6 7 13 -3.60383 0.00028 + 87 Torsion 13 7 2 16 2.47563 -0.00016 + 88 Torsion 13 12 5 19 58.18033 0.00001 + 89 Torsion 13 12 5 20 178.98023 -0.00011 + 90 Torsion 13 12 5 21 -60.20509 -0.00022 + 91 Torsion 15 1 3 17 0.08720 -0.00002 + 92 Torsion 16 2 4 18 0.51368 -0.00003 + 93 Torsion 17 3 4 18 0.24211 0.00003 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 312.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 312.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.992D+06 #integrals = 2.232D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6740285299 1.09D-01 1.67D-02 167.7 + 2 -644.6754348403 4.93D-03 1.17D-03 169.0 + 3 -644.6754394261 2.46D-05 7.02D-06 171.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675439426081 + One-electron energy = -2440.952850524402 + Two-electron energy = 1010.199066951528 + Nuclear repulsion energy = 786.078344146794 + + Time for solution = 13.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6234 + 2 -20.6199 + 3 -20.5695 + 4 -20.5685 + 5 -11.4227 + 6 -11.4145 + 7 -11.3412 + 8 -11.2769 + 9 -11.2690 + 10 -11.2662 + 11 -11.2574 + 12 -11.2546 + 13 -11.2457 + 14 -1.4987 + 15 -1.4889 + 16 -1.3924 + 17 -1.3818 + 18 -1.1913 + 19 -1.0734 + 20 -1.0645 + 21 -1.0223 + 22 -0.9255 + 23 -0.8793 + 24 -0.8366 + 25 -0.8047 + 26 -0.7350 + 27 -0.7178 + 28 -0.7002 + 29 -0.6941 + 30 -0.6749 + 31 -0.6683 + 32 -0.6473 + 33 -0.6362 + 34 -0.6259 + 35 -0.5908 + 36 -0.5856 + 37 -0.5774 + 38 -0.5616 + 39 -0.5378 + 40 -0.5226 + 41 -0.5196 + 42 -0.4852 + 43 -0.4706 + 44 -0.4631 + 45 -0.4548 + 46 -0.3654 + 47 -0.3541 + 48 0.0748 + 49 0.1278 + 50 0.1698 + 51 0.2127 + 52 0.2205 + 53 0.2334 + 54 0.2547 + 55 0.2849 + 56 0.2952 + 57 0.3134 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498701D+00 + MO Center= -1.0D+00, 6.5D-01, 2.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.298318 10 O s 114 0.269817 13 O s + 83 0.264962 10 O s 110 0.213166 13 O s + 92 0.188859 11 C s 65 0.180818 8 O s + 69 0.177244 8 O s + + Vector 15 Occ=2.000000D+00 E=-1.488946D+00 + MO Center= -5.2D-01, 9.0D-01, 1.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.307018 13 O s 110 0.257194 13 O s + 87 -0.239182 10 O s 83 -0.209096 10 O s + 78 0.194493 9 O s 74 0.189223 9 O s + 101 0.183734 12 C s 65 -0.163329 8 O s + 92 -0.157803 11 C s 69 -0.151924 8 O s + + Vector 16 Occ=2.000000D+00 E=-1.392435D+00 + MO Center= 5.5D-01, 1.6D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372666 9 O s 114 -0.369649 13 O s + 74 0.354686 9 O s 110 -0.269780 13 O s + 104 0.213820 12 C pz 73 -0.162362 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381774D+00 + MO Center= -2.3D+00, -2.0D-01, 5.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.397319 8 O s 87 -0.377876 10 O s + 65 0.346224 8 O s 83 -0.298668 10 O s + 94 -0.182046 11 C py 64 -0.160695 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191274D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201500 6 C s 2 0.182431 1 C s + 56 0.176924 7 C s 11 0.171200 2 C s + 29 0.170594 4 C s 20 0.169235 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073356D+00 + MO Center= 5.9D-01, -9.3D-01, -9.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.233385 4 C s 47 -0.229651 6 C s + 20 0.163459 3 C s 33 0.157196 4 C s + 51 -0.151943 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064521D+00 + MO Center= 5.7D-01, 1.1D-02, -1.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.203701 1 C s 11 -0.194164 2 C s + 38 0.176179 5 C s 42 0.169057 5 C s + 56 -0.155129 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022316D+00 + MO Center= 6.2D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268376 5 C s 42 0.266875 5 C s + 20 -0.172898 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.254570D-01 + MO Center= -2.6D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219165 11 C s 29 0.187907 4 C s + 85 -0.161897 10 O py 33 0.158133 4 C s + 84 0.155582 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.792876D-01 + MO Center= 5.7D-01, -2.9D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.248279 13 O py 20 -0.169414 3 C s + 116 0.155756 13 O py 11 0.150490 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.365525D-01 + MO Center= -9.5D-02, -5.8D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213367 7 C px 85 -0.210682 10 O py + 92 0.156822 11 C s 48 -0.155457 6 C px + + Vector 25 Occ=2.000000D+00 E=-8.046990D-01 + MO Center= 1.5D-01, -1.7D-01, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187383 13 O py 58 -0.182478 7 C py + 85 -0.174996 10 O py 94 0.160755 11 C py + 101 0.152363 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.350030D-01 + MO Center= -5.1D-02, -8.0D-01, 4.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.208015 11 C py 85 -0.194295 10 O py + 13 -0.172113 2 C py 22 0.163365 3 C py + 48 0.151900 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.177686D-01 + MO Center= -7.7D-01, -3.4D-01, 1.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.268330 8 O s 84 0.232859 10 O px + 111 -0.186324 13 O px 67 -0.161373 8 O py + 66 -0.159395 8 O px + + Vector 28 Occ=2.000000D+00 E=-7.002158D-01 + MO Center= 4.4D-01, 1.9D+00, 4.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.249325 9 O py 103 0.237677 12 C py + 78 -0.202836 9 O s 77 -0.195267 9 O pz + 41 0.184197 5 C pz 101 0.177276 12 C s + 105 0.177959 12 C s 42 -0.175334 5 C s + 40 -0.150885 5 C py + + Vector 29 Occ=2.000000D+00 E=-6.940797D-01 + MO Center= 2.7D-01, 7.8D-01, 6.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288757 13 O pz 78 -0.197595 9 O s + 77 -0.196529 9 O pz 117 0.188185 13 O pz + 103 -0.180153 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.749265D-01 + MO Center= -1.6D-01, -4.5D-01, 3.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.211018 10 O px 57 0.177713 7 C px + 69 0.168130 8 O s 67 -0.165785 8 O py + 111 0.165408 13 O px + + Vector 31 Occ=2.000000D+00 E=-6.683164D-01 + MO Center= 3.5D-01, -5.7D-01, 1.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.201649 8 O px 30 -0.175158 4 C px + 31 0.165355 4 C py 22 0.163010 3 C py + 111 -0.162515 13 O px 51 -0.155440 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.472563D-01 + MO Center= -1.6D+00, 2.2D-01, -1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399294 10 O pz 90 0.278172 10 O pz + 95 0.275259 11 C pz 68 0.226774 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361992D-01 + MO Center= 2.9D-01, 1.2D-01, -4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207943 1 C px 12 0.207678 2 C px + 39 0.181141 5 C px 57 -0.155582 7 C px + 102 0.152519 12 C px + + Vector 34 Occ=2.000000D+00 E=-6.259224D-01 + MO Center= 6.4D-01, -6.6D-01, -5.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.248526 1 C py 13 0.203916 2 C py + 12 0.187574 2 C px 49 -0.186564 6 C py + 122 0.181995 16 H s 120 -0.156659 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.907751D-01 + MO Center= -9.2D-01, -6.8D-02, -5.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287959 10 O px 66 0.262169 8 O px + 93 -0.186390 11 C px 88 0.184546 10 O px + 70 0.168334 8 O px 85 0.168870 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.856242D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.299597 9 O pz 41 0.276129 5 C pz + 113 0.251984 13 O pz 104 -0.216835 12 C pz + 117 0.189223 13 O pz 81 0.180539 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.773533D-01 + MO Center= 2.8D-01, 1.8D+00, -9.3D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265242 5 C py 41 0.233650 5 C pz + 130 0.230696 20 H s 22 -0.172319 3 C py + 131 0.166774 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.616449D-01 + MO Center= 7.6D-01, 8.7D-01, -3.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.293734 13 O px 39 -0.277289 5 C px + 115 0.210954 13 O px 21 -0.203027 3 C px + 30 0.189805 4 C px 3 0.170388 1 C px + 43 -0.169036 5 C px 128 0.150977 19 H s + 132 -0.151109 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.378039D-01 + MO Center= 6.5D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221918 4 C py 22 -0.207861 3 C py + 4 0.192617 1 C py 13 -0.186798 2 C py + 124 0.165189 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225769D-01 + MO Center= 5.5D-01, -2.2D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.232012 9 O px 30 -0.198728 4 C px + 57 -0.198084 7 C px 3 -0.186114 1 C px + 21 0.178184 3 C px 79 0.163652 9 O px + 12 0.155651 2 C px 39 -0.152568 5 C px + 102 0.151303 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.196339D-01 + MO Center= 3.5D-01, -8.3D-01, -9.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.215679 13 O pz 86 0.195429 10 O pz + 5 -0.179451 1 C pz 117 0.173122 13 O pz + 32 -0.168632 4 C pz 90 0.160166 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.852347D-01 + MO Center= -1.6D+00, -2.6D-01, 8.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.399755 8 O pz 86 -0.326739 10 O pz + 72 0.306859 8 O pz 90 -0.285836 10 O pz + 95 0.156780 11 C pz 111 -0.151686 13 O px + + Vector 43 Occ=2.000000D+00 E=-4.705911D-01 + MO Center= -5.6D-01, 5.4D-01, 3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.326621 13 O px 75 -0.317823 9 O px + 67 0.295797 8 O py 115 0.279206 13 O px + 79 -0.246543 9 O px 71 0.213065 8 O py + 86 -0.176452 10 O pz 51 0.171441 6 C s + + Vector 44 Occ=2.000000D+00 E=-4.631197D-01 + MO Center= -1.3D+00, -5.2D-02, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354762 8 O py 66 -0.277449 8 O px + 71 0.256300 8 O py 52 -0.248719 6 C px + 75 0.219325 9 O px 70 -0.189572 8 O px + 85 0.182337 10 O py 89 0.183227 10 O py + 111 -0.182339 13 O px 48 -0.180951 6 C px + + Vector 45 Occ=2.000000D+00 E=-4.548390D-01 + MO Center= 3.2D-01, 1.7D+00, 8.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.530592 9 O py 80 0.382305 9 O py + 114 0.189746 13 O s 117 0.188100 13 O pz + 113 0.183212 13 O pz 40 0.157580 5 C py + 42 -0.154385 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.654092D-01 + MO Center= 5.3D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322437 6 C pz 54 0.290530 6 C pz + 32 -0.284665 4 C pz 36 -0.235466 4 C pz + 14 -0.212177 2 C pz 5 0.182914 1 C pz + 18 -0.174606 2 C pz 68 -0.171168 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.541330D-01 + MO Center= 8.0D-01, -1.5D+00, -9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296381 3 C pz 59 -0.295183 7 C pz + 27 0.252880 3 C pz 14 -0.242836 2 C pz + 5 0.230595 1 C pz 63 -0.216903 7 C pz + 18 -0.208653 2 C pz 9 0.193901 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.482909D-02 + MO Center= -9.6D-02, -1.2D+00, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429478 4 C pz 54 0.380719 6 C pz + 9 -0.311980 1 C pz 63 -0.278453 7 C pz + 32 0.265505 4 C pz 72 -0.264490 8 O pz + 99 0.265746 11 C pz 95 0.263908 11 C pz + 50 0.218649 6 C pz 68 -0.213369 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278172D-01 + MO Center= 7.9D-01, -1.5D+00, -6.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.500398 1 C pz 18 0.487638 2 C pz + 27 -0.480463 3 C pz 63 -0.461822 7 C pz + 59 -0.306514 7 C pz 5 0.271873 1 C pz + 14 0.263972 2 C pz 23 -0.256262 3 C pz + 105 0.159592 12 C s 62 -0.153672 7 C py + + Vector 50 Occ=0.000000D+00 E= 1.697785D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.587447 12 C px 129 0.536829 19 H s + 133 -0.495080 21 H s 102 0.489224 12 C px + 79 -0.457229 9 O px 75 -0.341091 9 O px + 43 0.314037 5 C px 61 -0.300941 7 C px + 15 0.264524 2 C s 51 -0.251755 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.126689D-01 + MO Center= -2.2D+00, 1.1D+00, -1.8D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380808 14 H s 87 -0.850821 10 O s + 42 -0.653059 5 C s 129 0.515736 19 H s + 96 0.490532 11 C s 52 0.466579 6 C px + 88 0.454658 10 O px 60 -0.445250 7 C s + 133 0.375730 21 H s 125 0.352973 17 H s + + Vector 52 Occ=0.000000D+00 E= 2.204599D-01 + MO Center= -4.8D-01, -1.1D+00, -1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.599173 11 C pz 36 -0.533194 4 C pz + 95 0.429367 11 C pz 27 0.402180 3 C pz + 18 0.367623 2 C pz 72 -0.366490 8 O pz + 54 -0.334142 6 C pz 68 -0.250261 8 O pz + 32 -0.226233 4 C pz 90 -0.219053 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333614D-01 + MO Center= 1.5D+00, -1.7D+00, -8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.194569 18 H s 33 -0.997551 4 C s + 125 0.956464 17 H s 123 0.923041 16 H s + 24 -0.820298 3 C s 15 -0.617781 2 C s + 42 0.572598 5 C s 121 0.535410 15 H s + 34 -0.500933 4 C px 6 -0.463307 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.547306D-01 + MO Center= 4.1D-01, 3.2D+00, -5.1D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.363043 5 C s 133 -1.379883 21 H s + 131 -0.958575 20 H s 129 -0.930818 19 H s + 119 0.564344 14 H s 105 -0.532207 12 C s + 123 -0.497745 16 H s 16 0.374112 2 C px + 44 0.350678 5 C py 114 0.330307 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848683D-01 + MO Center= 1.2D+00, -1.1D+00, 4.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 -1.381441 16 H s 125 1.381556 17 H s + 24 -1.303568 3 C s 131 0.899728 20 H s + 15 0.883345 2 C s 121 0.846327 15 H s + 26 0.649523 3 C py 16 0.634794 2 C px + 17 0.551574 2 C py 7 0.525670 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.952387D-01 + MO Center= 5.6D-01, 1.6D+00, -4.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.436570 20 H s 45 -1.039750 5 C pz + 129 -0.875410 19 H s 127 0.846364 18 H s + 33 -0.801740 4 C s 121 -0.781682 15 H s + 6 0.705641 1 C s 133 -0.636418 21 H s + 123 0.580222 16 H s 24 0.535761 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.134197D-01 + MO Center= 2.4D+00, -1.3D+00, -2.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.988561 18 H s 123 -1.585126 16 H s + 34 -1.432688 4 C px 6 1.402083 1 C s + 16 1.304959 2 C px 33 -0.871870 4 C s + 60 0.815952 7 C s 26 -0.687202 3 C py + 129 0.637268 19 H s 35 0.619158 4 C py + + Vector 58 Occ=0.000000D+00 E= 3.201530D-01 + MO Center= 2.2D-01, 3.5D-01, -1.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.247492 17 H s 121 -1.194680 15 H s + 133 1.032827 21 H s 26 1.020846 3 C py + 43 -1.002684 5 C px 129 -0.933362 19 H s + 15 0.905281 2 C s 7 -0.814860 1 C px + 131 -0.767068 20 H s 62 0.676557 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.302923D-01 + MO Center= 1.8D-01, 3.1D-01, -2.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.431955 15 H s 129 -1.232770 19 H s + 125 -1.194844 17 H s 26 -1.132531 3 C py + 43 -1.086209 5 C px 133 1.075584 21 H s + 7 1.061023 1 C px 51 -0.744777 6 C s + 60 0.740784 7 C s 52 -0.736755 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.523060D-01 + MO Center= 3.6D-01, 4.5D-01, -1.3D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.750295 12 C s 44 1.077282 5 C py + 114 -0.888954 13 O s 15 -0.877790 2 C s + 121 0.745855 15 H s 131 -0.575677 20 H s + 60 0.516417 7 C s 35 0.508322 4 C py + 8 0.504839 1 C py 9 -0.505603 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.702291D-01 + MO Center= 3.6D-01, -9.7D-01, -4.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.682785 15 H s 62 0.666341 7 C py + 8 0.662099 1 C py 54 -0.617046 6 C pz + 114 -0.609477 13 O s 15 -0.591454 2 C s + 24 0.590681 3 C s 35 0.557312 4 C py + 96 -0.538790 11 C s 18 -0.459014 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.070981D-01 + MO Center= 4.7D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.153154 12 C s 42 -2.017131 5 C s + 44 1.641055 5 C py 107 1.527242 12 C py + 45 -1.000625 5 C pz 33 -0.721693 4 C s + 108 -0.699528 12 C pz 96 0.661435 11 C s + 17 -0.563518 2 C py 51 -0.435880 6 C s + + Vector 63 Occ=0.000000D+00 E= 4.213769D-01 + MO Center= 5.0D-01, -1.2D+00, -6.1D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.912561 7 C s 33 -1.772129 4 C s + 24 1.688932 3 C s 26 1.295805 3 C py + 34 1.161692 4 C px 51 -1.036674 6 C s + 15 -1.001200 2 C s 69 -0.961918 8 O s + 17 -0.947328 2 C py 96 0.942889 11 C s + + Vector 64 Occ=0.000000D+00 E= 4.304988D-01 + MO Center= -8.0D-01, -3.7D-01, 6.2D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.185853 11 C s 6 1.608735 1 C s + 60 -1.279123 7 C s 52 1.070984 6 C px + 25 0.924880 3 C px 33 -0.917142 4 C s + 87 -0.764724 10 O s 89 0.763451 10 O py + 62 0.707953 7 C py 15 0.679548 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576461D-01 + MO Center= -4.7D-01, -9.8D-01, 1.3D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.884463 11 C s 33 1.678670 4 C s + 6 -1.474320 1 C s 69 -1.356918 8 O s + 25 -1.294415 3 C px 97 -1.062478 11 C px + 34 -0.993076 4 C px 17 0.910588 2 C py + 53 -0.835219 6 C py 78 -0.798657 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.854622D-01 + MO Center= 1.8D-01, 7.6D-01, 3.3D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.773982 9 O s 108 -1.768557 12 C pz + 60 -1.719670 7 C s 96 1.202156 11 C s + 105 -1.128800 12 C s 33 1.071031 4 C s + 42 -1.037760 5 C s 107 0.982750 12 C py + 8 0.901375 1 C py 53 0.865217 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.982364D-01 + MO Center= 1.1D+00, -1.4D+00, 1.9D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.607077 3 C s 15 -2.150588 2 C s + 35 1.980964 4 C py 7 -1.605736 1 C px + 17 1.537081 2 C py 52 1.094495 6 C px + 33 1.051231 4 C s 60 -0.961160 7 C s + 26 0.945762 3 C py 97 0.873087 11 C px + + Vector 68 Occ=0.000000D+00 E= 5.005917D-01 + MO Center= 3.4D-02, -5.4D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.131854 6 C py 8 1.963823 1 C py + 15 1.640352 2 C s 60 -1.544612 7 C s + 6 1.530030 1 C s 97 -1.378046 11 C px + 108 1.228558 12 C pz 51 -1.210377 6 C s + 16 -1.116445 2 C px 78 -0.980122 9 O s + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=267911168 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 511 10 0 5100 5100 + data(b): 2.68e+08 5.24e+06 0.00e+00 2.67e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03806205 y = -0.02336249 z = 0.08668902 + + moments of inertia (a.u.) + ------------------ + 2438.542260875187 42.420936331457 46.687906890098 + 42.420936331457 1567.285124475703 -50.542267360617 + 46.687906890098 -50.542267360617 3634.750615979187 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.14 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.89 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.90 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.809432 0.000000 0.412042 + 1 0 1 0 0.267505 0.000000 0.515577 + 1 0 0 1 -0.904487 0.000000 6.351660 + + 2 2 0 0 -53.112824 0.000000 743.372378 + 2 1 1 0 -7.288823 0.000000 -34.043409 + 2 1 0 1 -0.170308 0.000000 -27.798391 + 2 0 2 0 -44.924656 0.000000 1261.567787 + 2 0 1 1 -3.575952 0.000000 13.161845 + 2 0 0 2 -62.345785 0.000000 97.921261 + + + Parallel integral file used 511 records with 0 large values + + Line search: + step= 1.00 grad=-3.1D-04 hess= 1.6D-04 energy= -644.675439 mode=accept + new step= 1.00 predicted energy= -644.675439 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33271067 -2.31835832 0.16534073 + 2 C 6.0000 1.94900929 -0.83972767 -0.33122012 + 3 C 6.0000 0.89722052 -2.94762239 0.13988592 + 4 C 6.0000 2.04188850 -2.20346533 -0.10896362 + 5 C 6.0000 0.47790748 3.45567060 -0.30586237 + 6 C 6.0000 -0.44835583 -0.94406510 -0.05514905 + 7 C 6.0000 0.71432826 -0.21757929 -0.30427098 + 8 O 8.0000 -2.80177968 -1.05070355 0.25261212 + 9 O 8.0000 0.51843058 1.87490463 1.51269783 + 10 O 8.0000 -1.91926761 0.94064999 -0.20423817 + 11 C 6.0000 -1.81245488 -0.38434029 0.01323819 + 12 C 6.0000 0.55282919 2.11527944 0.33356050 + 13 O 8.0000 0.68606329 1.13509813 -0.60660414 + 14 H 1.0000 -2.82093796 1.24866060 -0.13918587 + 15 H 1.0000 -1.22851820 -2.87179334 0.36088898 + 16 H 1.0000 2.81682234 -0.24662245 -0.53582950 + 17 H 1.0000 0.96333193 -4.00309433 0.31468989 + 18 H 1.0000 3.00254983 -2.68009621 -0.13174857 + 19 H 1.0000 -0.35621575 3.47336795 -0.99382644 + 20 H 1.0000 0.35773851 4.21613870 0.44862348 + 21 H 1.0000 1.37772897 3.64192710 -0.87755458 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.0783441468 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.4120422429 0.5155770522 6.3516597160 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675439426081 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.628732 -4.381062 0.312449 0.000418 -0.001089 -0.000428 + 2 C 3.683094 -1.586855 -0.625915 0.000480 -0.000191 0.000738 + 3 C 1.695501 -5.570199 0.264346 0.000320 0.000091 -0.000177 + 4 C 3.858610 -4.163946 -0.205911 -0.000148 -0.000607 0.000307 + 5 C 0.903114 6.530271 -0.577996 0.000146 0.000043 0.001193 + 6 C -0.847270 -1.784024 -0.104217 -0.000930 0.000959 -0.000682 + 7 C 1.349885 -0.411165 -0.574989 0.002090 0.002535 -0.000699 + 8 O -5.294596 -1.985542 0.477368 -0.000319 -0.000578 0.000866 + 9 O 0.979692 3.543056 2.858584 -0.000730 0.000286 -0.003401 + 10 O -3.626890 1.777571 -0.385954 0.001614 -0.001834 0.000652 + 11 C -3.425043 -0.726298 0.025017 -0.000282 0.002271 -0.001000 + 12 C 1.044696 3.997299 0.630338 0.002590 -0.001262 -0.000047 + 13 O 1.296472 2.145024 -1.146316 -0.004766 -0.000847 0.003406 + 14 H -5.330800 2.359626 -0.263023 -0.000349 0.000230 -0.000407 + 15 H -2.321563 -5.426903 0.681981 -0.000397 0.000156 0.000126 + 16 H 5.323022 -0.466049 -1.012571 -0.000036 0.000254 -0.000204 + 17 H 1.820433 -7.564751 0.594678 0.000053 -0.000219 0.000155 + 18 H 5.673996 -5.064647 -0.248969 0.000222 -0.000100 -0.000085 + 19 H -0.673150 6.563714 -1.878060 0.000165 -0.000292 -0.000229 + 20 H 0.676028 7.967347 0.847775 -0.000063 0.000326 0.000018 + 21 H 2.603530 6.882244 -1.658338 -0.000079 -0.000132 -0.000103 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.26 | + ---------------------------------------- + | WALL | 0.09 | 15.26 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -644.67543943 -1.5D-04 0.00337 0.00063 0.03219 0.09307 381.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38179 0.00047 + 2 Stretch 1 6 1.39666 0.00097 + 3 Stretch 1 15 1.07098 0.00027 + 4 Stretch 2 4 1.38485 0.00079 + 5 Stretch 2 7 1.38283 0.00065 + 6 Stretch 2 16 1.07086 0.00015 + 7 Stretch 3 4 1.38779 0.00014 + 8 Stretch 3 17 1.07189 0.00024 + 9 Stretch 4 18 1.07264 0.00024 + 10 Stretch 5 12 1.48698 -0.00044 + 11 Stretch 5 19 1.08137 0.00001 + 12 Stretch 5 20 1.07796 0.00025 + 13 Stretch 5 21 1.08222 -0.00003 + 14 Stretch 6 7 1.39344 -0.00040 + 15 Stretch 6 11 1.47605 -0.00058 + 16 Stretch 7 13 1.38634 -0.00196 + 17 Stretch 8 11 1.21659 0.00075 + 18 Stretch 9 12 1.20388 -0.00337 + 19 Stretch 10 11 1.34696 -0.00172 + 20 Stretch 10 14 0.95505 0.00038 + 21 Stretch 12 13 1.36470 -0.00271 + 22 Bend 1 3 4 119.55617 -0.00004 + 23 Bend 1 3 17 120.02092 0.00004 + 24 Bend 1 6 7 118.17364 0.00014 + 25 Bend 1 6 11 116.25303 0.00079 + 26 Bend 2 4 3 120.09948 -0.00004 + 27 Bend 2 4 18 119.61929 0.00001 + 28 Bend 2 7 6 120.92543 0.00009 + 29 Bend 2 7 13 116.93228 0.00090 + 30 Bend 3 1 6 121.25817 -0.00009 + 31 Bend 3 1 15 120.83352 0.00022 + 32 Bend 3 4 18 120.28117 0.00003 + 33 Bend 4 2 7 119.98706 -0.00005 + 34 Bend 4 2 16 121.44839 0.00016 + 35 Bend 4 3 17 120.42262 0.00001 + 36 Bend 5 12 9 126.84971 -0.00006 + 37 Bend 5 12 13 110.86131 0.00051 + 38 Bend 6 1 15 117.90748 -0.00013 + 39 Bend 6 7 13 122.05129 -0.00098 + 40 Bend 6 11 8 123.56817 0.00028 + 41 Bend 6 11 10 116.02875 -0.00099 + 42 Bend 7 2 16 118.56167 -0.00010 + 43 Bend 7 6 11 125.56965 -0.00093 + 44 Bend 7 13 12 123.54207 0.00065 + 45 Bend 8 11 10 120.40283 0.00071 + 46 Bend 9 12 13 122.28542 -0.00045 + 47 Bend 11 10 14 112.40295 0.00018 + 48 Bend 12 5 19 109.09824 -0.00020 + 49 Bend 12 5 20 109.91117 0.00026 + 50 Bend 12 5 21 109.90148 -0.00009 + 51 Bend 19 5 20 110.34976 0.00005 + 52 Bend 19 5 21 107.60529 -0.00004 + 53 Bend 20 5 21 109.93855 -0.00000 + 54 Torsion 1 3 4 2 -0.06183 -0.00001 + 55 Torsion 1 3 4 18 -179.97662 0.00002 + 56 Torsion 1 6 7 2 -0.06182 -0.00004 + 57 Torsion 1 6 7 13 176.36244 0.00001 + 58 Torsion 1 6 11 8 0.38164 0.00020 + 59 Torsion 1 6 11 10 -179.79915 0.00002 + 60 Torsion 2 4 3 17 -179.86804 0.00003 + 61 Torsion 2 7 6 11 179.21163 -0.00010 + 62 Torsion 2 7 13 12 -103.49969 0.00041 + 63 Torsion 3 1 6 7 0.05130 0.00004 + 64 Torsion 3 1 6 11 -179.28974 0.00010 + 65 Torsion 3 4 2 7 0.05155 0.00001 + 66 Torsion 3 4 2 16 -179.32226 0.00006 + 67 Torsion 4 2 7 6 0.01131 0.00001 + 68 Torsion 4 2 7 13 -176.58951 0.00003 + 69 Torsion 4 3 1 6 0.00979 -0.00001 + 70 Torsion 4 3 1 15 -179.65178 0.00006 + 71 Torsion 5 12 13 7 -176.71922 -0.00049 + 72 Torsion 6 1 3 17 179.81679 -0.00005 + 73 Torsion 6 7 2 16 179.40308 -0.00003 + 74 Torsion 6 7 13 12 79.94070 0.00038 + 75 Torsion 6 11 10 14 -179.42423 -0.00009 + 76 Torsion 7 2 4 18 179.96690 -0.00002 + 77 Torsion 7 6 1 15 179.72247 -0.00003 + 78 Torsion 7 6 11 8 -178.90422 0.00026 + 79 Torsion 7 6 11 10 0.91498 0.00007 + 80 Torsion 7 13 12 9 3.92404 -0.00068 + 81 Torsion 8 11 10 14 0.40110 -0.00027 + 82 Torsion 9 12 5 19 -122.66522 -0.00005 + 83 Torsion 9 12 5 20 -1.54611 0.00006 + 84 Torsion 9 12 5 21 119.57575 0.00017 + 85 Torsion 11 6 1 15 0.38142 0.00003 + 86 Torsion 11 6 7 13 -4.36412 -0.00004 + 87 Torsion 13 7 2 16 2.80227 -0.00002 + 88 Torsion 13 12 5 19 58.01437 -0.00024 + 89 Torsion 13 12 5 20 179.13348 -0.00014 + 90 Torsion 13 12 5 21 -59.74466 -0.00003 + 91 Torsion 15 1 3 17 0.15522 0.00003 + 92 Torsion 16 2 4 18 0.59308 0.00003 + 93 Torsion 17 3 4 18 0.21717 0.00006 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 382.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 382.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.991D+06 #integrals = 2.230D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6750403225 6.53D-02 1.04D-02 197.4 + 2 -644.6755511624 1.75D-03 4.15D-04 199.1 + 3 -644.6755517711 9.37D-06 2.84D-06 201.9 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675551771127 + One-electron energy = -2440.100027565657 + Two-electron energy = 1009.778158974293 + Nuclear repulsion energy = 785.646316820237 + + Time for solution = 13.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6233 + 2 -20.6207 + 3 -20.5697 + 4 -20.5688 + 5 -11.4230 + 6 -11.4150 + 7 -11.3414 + 8 -11.2775 + 9 -11.2689 + 10 -11.2661 + 11 -11.2573 + 12 -11.2545 + 13 -11.2460 + 14 -1.4976 + 15 -1.4875 + 16 -1.3912 + 17 -1.3818 + 18 -1.1914 + 19 -1.0731 + 20 -1.0643 + 21 -1.0223 + 22 -0.9251 + 23 -0.8781 + 24 -0.8364 + 25 -0.8044 + 26 -0.7348 + 27 -0.7176 + 28 -0.6997 + 29 -0.6933 + 30 -0.6749 + 31 -0.6680 + 32 -0.6469 + 33 -0.6358 + 34 -0.6258 + 35 -0.5909 + 36 -0.5854 + 37 -0.5775 + 38 -0.5614 + 39 -0.5378 + 40 -0.5222 + 41 -0.5199 + 42 -0.4859 + 43 -0.4709 + 44 -0.4631 + 45 -0.4546 + 46 -0.3656 + 47 -0.3542 + 48 0.0747 + 49 0.1277 + 50 0.1691 + 51 0.2130 + 52 0.2203 + 53 0.2332 + 54 0.2547 + 55 0.2848 + 56 0.2949 + 57 0.3135 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497596D+00 + MO Center= -1.3D+00, 5.3D-01, 1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.317409 10 O s 83 0.281397 10 O s + 114 0.240204 13 O s 92 0.202704 11 C s + 65 0.196937 8 O s 69 0.192203 8 O s + 110 0.188007 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487488D+00 + MO Center= -2.7D-01, 1.0D+00, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.330561 13 O s 110 0.275306 13 O s + 78 0.208359 9 O s 87 -0.208972 10 O s + 74 0.201877 9 O s 101 0.195650 12 C s + 83 -0.182929 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391245D+00 + MO Center= 5.4D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372817 9 O s 114 -0.370670 13 O s + 74 0.354209 9 O s 110 -0.270734 13 O s + 104 0.212780 12 C pz 73 -0.162130 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381782D+00 + MO Center= -2.3D+00, -1.9D-01, 5.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395676 8 O s 87 -0.380400 10 O s + 65 0.344565 8 O s 83 -0.300941 10 O s + 94 -0.182506 11 C py 64 -0.159932 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191447D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201588 6 C s 2 0.182910 1 C s + 56 0.176231 7 C s 11 0.171037 2 C s + 29 0.170844 4 C s 20 0.169622 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073124D+00 + MO Center= 5.8D-01, -9.9D-01, -9.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.235518 4 C s 47 -0.234617 6 C s + 20 0.159690 3 C s 33 0.158716 4 C s + 51 -0.155184 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064261D+00 + MO Center= 5.8D-01, 5.0D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.202358 1 C s 11 -0.191159 2 C s + 38 0.179113 5 C s 42 0.172438 5 C s + 56 -0.160016 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022253D+00 + MO Center= 6.2D-01, 1.1D+00, -1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269462 5 C s 42 0.268505 5 C s + 20 -0.171874 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.251142D-01 + MO Center= -2.5D-01, -6.2D-01, -9.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219285 11 C s 29 0.188258 4 C s + 85 -0.160444 10 O py 33 0.158735 4 C s + 84 0.155373 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.781207D-01 + MO Center= 5.7D-01, -3.1D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.245529 13 O py 20 -0.170127 3 C s + 116 0.154206 13 O py 11 0.150296 2 C s + 49 -0.150430 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.364485D-01 + MO Center= -8.8D-02, -5.8D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213403 7 C px 85 -0.208250 10 O py + 48 -0.157251 6 C px 92 0.157002 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044156D-01 + MO Center= 1.4D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188793 13 O py 58 -0.181402 7 C py + 85 -0.176522 10 O py 94 0.161569 11 C py + 101 0.154376 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.348473D-01 + MO Center= -4.3D-02, -7.9D-01, 5.3D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206498 11 C py 85 -0.195131 10 O py + 13 -0.171588 2 C py 22 0.165198 3 C py + 48 0.150447 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.175575D-01 + MO Center= -7.8D-01, -3.5D-01, 1.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269348 8 O s 84 0.232887 10 O px + 111 -0.184417 13 O px 66 -0.163603 8 O px + 67 -0.161070 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.997454D-01 + MO Center= 4.3D-01, 1.9D+00, 4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.246341 9 O py 103 0.233424 12 C py + 78 -0.205382 9 O s 77 -0.198514 9 O pz + 41 0.183860 5 C pz 101 0.176709 12 C s + 105 0.175271 12 C s 42 -0.170175 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.932740D-01 + MO Center= 2.5D-01, 7.8D-01, 4.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288376 13 O pz 78 -0.188959 9 O s + 77 -0.187857 9 O pz 117 0.187525 13 O pz + 103 -0.184250 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.749323D-01 + MO Center= -1.1D-01, -4.4D-01, 3.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.208339 10 O px 57 0.178806 7 C px + 67 -0.161391 8 O py 69 0.161327 8 O s + 111 0.161470 13 O px 22 0.152123 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680189D-01 + MO Center= 3.4D-01, -5.6D-01, 9.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.203117 8 O px 30 -0.170046 4 C px + 31 0.169304 4 C py 111 -0.167416 13 O px + 22 0.159528 3 C py 51 -0.154931 6 C s + 94 -0.151059 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.469216D-01 + MO Center= -1.6D+00, 2.3D-01, -5.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399222 10 O pz 90 0.278181 10 O pz + 95 0.276346 11 C pz 68 0.228483 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.358269D-01 + MO Center= 2.7D-01, 1.0D-01, -4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208342 1 C px 12 0.208572 2 C px + 39 0.176945 5 C px 57 -0.153980 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257868D-01 + MO Center= 6.5D-01, -6.3D-01, -5.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247296 1 C py 13 0.203298 2 C py + 12 0.186857 2 C px 49 -0.186838 6 C py + 122 0.181149 16 H s 120 -0.155689 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.909277D-01 + MO Center= -9.0D-01, -8.0D-02, -4.5D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284660 10 O px 66 0.260984 8 O px + 93 -0.183365 11 C px 88 0.182366 10 O px + 85 0.170735 10 O py 70 0.167550 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.854317D-01 + MO Center= 5.4D-01, 2.0D+00, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296511 9 O pz 41 0.280160 5 C pz + 113 0.248621 13 O pz 104 -0.214534 12 C pz + 117 0.186813 13 O pz 81 0.179131 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.775242D-01 + MO Center= 2.7D-01, 1.8D+00, -9.3D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.264747 5 C py 41 0.228091 5 C pz + 130 0.227698 20 H s 22 -0.174489 3 C py + 131 0.164266 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.613847D-01 + MO Center= 7.6D-01, 8.9D-01, -3.3D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.297321 13 O px 39 -0.277841 5 C px + 115 0.213652 13 O px 21 -0.201673 3 C px + 30 0.188246 4 C px 3 0.169139 1 C px + 43 -0.169479 5 C px 128 0.153732 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.378159D-01 + MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.222408 4 C py 22 -0.207807 3 C py + 4 0.191879 1 C py 13 -0.187640 2 C py + 124 0.164880 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.221765D-01 + MO Center= 5.5D-01, -2.2D-01, 9.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.228900 9 O px 30 -0.198078 4 C px + 57 -0.198497 7 C px 3 -0.185751 1 C px + 21 0.176891 3 C px 79 0.161197 9 O px + 12 0.156219 2 C px 39 -0.151970 5 C px + 102 0.150279 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.199327D-01 + MO Center= 3.6D-01, -8.4D-01, -9.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.215563 13 O pz 86 0.194462 10 O pz + 5 -0.178448 1 C pz 117 0.173029 13 O pz + 32 -0.167614 4 C pz 90 0.159162 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.858547D-01 + MO Center= -1.5D+00, -2.3D-01, 9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.396576 8 O pz 86 -0.324016 10 O pz + 72 0.304411 8 O pz 90 -0.283443 10 O pz + 111 -0.160969 13 O px 95 0.156302 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.709489D-01 + MO Center= -6.0D-01, 5.1D-01, 3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.318497 13 O px 75 -0.314703 9 O px + 67 0.295983 8 O py 115 0.271727 13 O px + 79 -0.243700 9 O px 71 0.213220 8 O py + 86 -0.183703 10 O pz 51 0.172310 6 C s + 90 -0.154839 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.631056D-01 + MO Center= -1.2D+00, -1.8D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.352827 8 O py 66 -0.274100 8 O px + 71 0.254946 8 O py 52 -0.245216 6 C px + 75 0.222211 9 O px 70 -0.187185 8 O px + 85 0.183676 10 O py 89 0.184331 10 O py + 48 -0.177563 6 C px 111 -0.176379 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545802D-01 + MO Center= 2.9D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527609 9 O py 80 0.380534 9 O py + 114 0.186977 13 O s 117 0.184950 13 O pz + 113 0.179857 13 O pz 40 0.157051 5 C py + 42 -0.153414 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.655857D-01 + MO Center= 5.3D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322657 6 C pz 54 0.290884 6 C pz + 32 -0.285129 4 C pz 36 -0.235839 4 C pz + 14 -0.211772 2 C pz 5 0.182259 1 C pz + 18 -0.174216 2 C pz 68 -0.171739 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.542207D-01 + MO Center= 8.1D-01, -1.5D+00, -9.0D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296081 3 C pz 59 -0.294924 7 C pz + 27 0.252543 3 C pz 14 -0.243357 2 C pz + 5 0.231401 1 C pz 63 -0.216974 7 C pz + 18 -0.208942 2 C pz 9 0.194564 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.473544D-02 + MO Center= -9.6D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429113 4 C pz 54 0.381387 6 C pz + 9 -0.310193 1 C pz 63 -0.279183 7 C pz + 32 0.265295 4 C pz 72 -0.265678 8 O pz + 99 0.266290 11 C pz 95 0.264635 11 C pz + 50 0.218477 6 C pz 68 -0.214195 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.276857D-01 + MO Center= 7.9D-01, -1.5D+00, -6.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501397 1 C pz 18 0.488584 2 C pz + 27 -0.479877 3 C pz 63 -0.459861 7 C pz + 59 -0.304905 7 C pz 5 0.272176 1 C pz + 14 0.264345 2 C pz 23 -0.255853 3 C pz + 105 0.157339 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.691306D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.584038 12 C px 129 0.532378 19 H s + 133 -0.493647 21 H s 102 0.488302 12 C px + 79 -0.454916 9 O px 75 -0.339934 9 O px + 43 0.311558 5 C px 61 -0.297461 7 C px + 15 0.263499 2 C s 51 -0.247250 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.130415D-01 + MO Center= -2.1D+00, 1.1D+00, -1.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.377485 14 H s 87 -0.851830 10 O s + 42 -0.648712 5 C s 129 0.515106 19 H s + 96 0.497103 11 C s 52 0.467688 6 C px + 88 0.453909 10 O px 60 -0.446128 7 C s + 133 0.368891 21 H s 125 0.362393 17 H s + + Vector 52 Occ=0.000000D+00 E= 2.203168D-01 + MO Center= -4.8D-01, -1.1D+00, -1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600523 11 C pz 36 -0.533351 4 C pz + 95 0.430420 11 C pz 27 0.400850 3 C pz + 18 0.368565 2 C pz 72 -0.367328 8 O pz + 54 -0.334705 6 C pz 68 -0.250822 8 O pz + 32 -0.226154 4 C pz 90 -0.219257 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332358D-01 + MO Center= 1.5D+00, -1.7D+00, -8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.188412 18 H s 33 -0.989740 4 C s + 125 0.950280 17 H s 123 0.911497 16 H s + 24 -0.821439 3 C s 15 -0.611523 2 C s + 42 0.602664 5 C s 121 0.534706 15 H s + 34 -0.500728 4 C px 119 -0.466302 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.547251D-01 + MO Center= 4.0D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361203 5 C s 133 -1.372638 21 H s + 131 -0.960423 20 H s 129 -0.932980 19 H s + 119 0.568488 14 H s 105 -0.526906 12 C s + 123 -0.490512 16 H s 16 0.363705 2 C px + 44 0.351098 5 C py 114 0.329226 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848420D-01 + MO Center= 1.1D+00, -1.1D+00, 4.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.386020 17 H s 123 -1.365070 16 H s + 24 -1.296129 3 C s 131 0.904587 20 H s + 15 0.874045 2 C s 121 0.833754 15 H s + 26 0.656152 3 C py 16 0.626679 2 C px + 17 0.544282 2 C py 45 -0.523306 5 C pz + + Vector 56 Occ=0.000000D+00 E= 2.949039D-01 + MO Center= 5.7D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.406295 20 H s 45 -1.028091 5 C pz + 129 -0.877802 19 H s 127 0.849797 18 H s + 33 -0.811072 4 C s 121 -0.797565 15 H s + 6 0.710739 1 C s 133 -0.629594 21 H s + 123 0.610808 16 H s 24 0.554532 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.135442D-01 + MO Center= 2.4D+00, -1.3D+00, -2.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.976113 18 H s 123 -1.587212 16 H s + 6 1.412056 1 C s 34 -1.415407 4 C px + 16 1.282314 2 C px 33 -0.875658 4 C s + 60 0.790139 7 C s 26 -0.646993 3 C py + 35 0.613828 4 C py 51 -0.605357 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.199279D-01 + MO Center= 2.6D-01, 5.0D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.240926 17 H s 121 -1.143464 15 H s + 133 1.052159 21 H s 26 1.026102 3 C py + 43 -1.031150 5 C px 129 -0.962525 19 H s + 15 0.868153 2 C s 7 -0.798701 1 C px + 131 -0.777397 20 H s 62 0.687119 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.299987D-01 + MO Center= 2.0D-01, 2.7D-01, -2.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.429049 15 H s 129 -1.221222 19 H s + 125 -1.208647 17 H s 26 -1.144417 3 C py + 7 1.067129 1 C px 43 -1.066641 5 C px + 133 1.060750 21 H s 60 0.758566 7 C s + 51 -0.752686 6 C s 62 -0.752176 7 C py + + Vector 60 Occ=0.000000D+00 E= 3.518510D-01 + MO Center= 3.5D-01, 4.7D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.754534 12 C s 44 1.089647 5 C py + 15 -0.900592 2 C s 114 -0.889773 13 O s + 121 0.790971 15 H s 131 -0.594483 20 H s + 60 0.532935 7 C s 8 0.527477 1 C py + 35 0.522122 4 C py 9 -0.495815 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.693782D-01 + MO Center= 3.5D-01, -1.0D+00, -3.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.692975 15 H s 8 0.660190 1 C py + 62 0.642054 7 C py 54 -0.620498 6 C pz + 15 -0.582965 2 C s 24 0.581965 3 C s + 114 -0.576457 13 O s 35 0.537072 4 C py + 96 -0.514649 11 C s 18 -0.462428 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066908D-01 + MO Center= 4.6D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.157634 12 C s 42 -1.994250 5 C s + 44 1.630509 5 C py 107 1.512723 12 C py + 45 -1.003472 5 C pz 33 -0.708013 4 C s + 96 0.689695 11 C s 108 -0.680249 12 C pz + 17 -0.547397 2 C py 16 0.421705 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212076D-01 + MO Center= 4.9D-01, -1.2D+00, -6.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.909642 7 C s 33 -1.783628 4 C s + 24 1.671986 3 C s 26 1.286679 3 C py + 34 1.154211 4 C px 51 -1.043669 6 C s + 15 -0.994891 2 C s 96 0.988924 11 C s + 69 -0.968405 8 O s 17 -0.955640 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.297686D-01 + MO Center= -8.1D-01, -3.7D-01, 5.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.156282 11 C s 6 1.608388 1 C s + 60 -1.305694 7 C s 52 1.081264 6 C px + 25 0.912104 3 C px 33 -0.894969 4 C s + 89 0.762695 10 O py 87 -0.758878 10 O s + 62 0.723107 7 C py 15 0.674871 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.578720D-01 + MO Center= -4.5D-01, -9.5D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.888542 11 C s 33 1.680239 4 C s + 6 -1.464522 1 C s 69 -1.348651 8 O s + 25 -1.284770 3 C px 97 -1.053187 11 C px + 34 -1.001386 4 C px 17 0.907848 2 C py + 53 -0.835009 6 C py 78 -0.806035 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.852587D-01 + MO Center= 1.8D-01, 7.1D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.716591 9 O s 60 -1.702525 7 C s + 108 -1.687927 12 C pz 96 1.202026 11 C s + 105 -1.109886 12 C s 33 1.103533 4 C s + 42 -1.035234 5 C s 107 1.015813 12 C py + 8 0.922522 1 C py 53 0.855771 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.979676D-01 + MO Center= 1.1D+00, -1.4D+00, 1.0D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.618397 3 C s 15 -2.149793 2 C s + 35 1.965877 4 C py 7 -1.599675 1 C px + 17 1.505436 2 C py 52 1.054111 6 C px + 33 1.016624 4 C s 26 0.965919 3 C py + 60 -0.895293 7 C s 6 -0.890397 1 C s + + Vector 68 Occ=0.000000D+00 E= 5.001411D-01 + MO Center= 3.5D-02, -4.8D-01, 1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.076135 6 C py 8 1.917597 1 C py + 15 1.655892 2 C s 6 1.493923 1 C s + 60 -1.459625 7 C s 97 -1.374890 11 C px + 108 1.277837 12 C pz 51 -1.180291 6 C s + 16 -1.097348 2 C px 78 -1.025063 9 O s + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=267911168 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 511 11 0 5610 5610 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.94e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03668850 y = -0.02244132 z = 0.08682894 + + moments of inertia (a.u.) + ------------------ + 2443.725514319496 46.447388298835 50.971202951432 + 46.447388298835 1565.268058451760 -51.000115662865 + 50.971202951432 -51.000115662865 3639.479719855078 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.07 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.808058 0.000000 0.525464 + 1 0 1 0 0.262076 0.000000 0.594135 + 1 0 0 1 -0.890495 0.000000 6.364602 + + 2 2 0 0 -53.109724 0.000000 742.774671 + 2 1 1 0 -7.261621 0.000000 -36.175013 + 2 1 0 1 -0.173811 0.000000 -30.038718 + 2 0 2 0 -44.892394 0.000000 1264.843575 + 2 0 1 1 -3.581086 0.000000 13.396281 + 2 0 0 2 -62.326683 0.000000 97.533195 + + + Parallel integral file used 511 records with 0 large values + + Line search: + step= 1.00 grad=-2.0D-04 hess= 9.0D-05 energy= -644.675552 mode=downhill + new step= 1.12 predicted energy= -644.675553 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33203986 -2.31745197 0.16282248 + 2 C 6.0000 1.95339682 -0.84609896 -0.32818449 + 3 C 6.0000 0.89489211 -2.95099079 0.13640600 + 4 C 6.0000 2.04182383 -2.20980002 -0.10935578 + 5 C 6.0000 0.47361226 3.46020689 -0.31055191 + 6 C 6.0000 -0.44313349 -0.94279522 -0.05455632 + 7 C 6.0000 0.72122886 -0.21820333 -0.30329146 + 8 O 8.0000 -2.79684586 -1.05228859 0.24587975 + 9 O 8.0000 0.49596846 1.87872675 1.51020225 + 10 O 8.0000 -1.92006818 0.94659336 -0.18522682 + 11 C 6.0000 -1.80755957 -0.38245725 0.01862483 + 12 C 6.0000 0.54668672 2.11852913 0.32943348 + 13 O 8.0000 0.70745789 1.13710665 -0.61148310 + 14 H 1.0000 -2.82229357 1.24919385 -0.11328762 + 15 H 1.0000 -1.22936671 -2.86934436 0.35618651 + 16 H 1.0000 2.82404666 -0.25594096 -0.53033014 + 17 H 1.0000 0.95746950 -4.00735936 0.30775873 + 18 H 1.0000 3.00098210 -2.68956630 -0.13186085 + 19 H 1.0000 -0.34824123 3.47427788 -1.01418229 + 20 H 1.0000 0.33655584 4.21982322 0.44156300 + 21 H 1.0000 1.38103552 3.65206827 -0.86948202 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 785.5932638923 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5399563890 0.6045016108 6.3672859969 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 425.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 425.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.990D+06 #integrals = 2.230D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755436692 8.18D-03 1.29D-03 212.1 + 2 -644.6755532448 3.54D-04 6.64D-05 214.5 + 3 -644.6755532506 5.80D-06 2.15D-06 216.1 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675553250603 + One-electron energy = -2439.995327394131 + Two-electron energy = 1009.726510251184 + Nuclear repulsion energy = 785.593263892344 + + Time for solution = 13.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6232 + 2 -20.6208 + 3 -20.5697 + 4 -20.5688 + 5 -11.4230 + 6 -11.4150 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2661 + 11 -11.2573 + 12 -11.2545 + 13 -11.2461 + 14 -1.4975 + 15 -1.4873 + 16 -1.3911 + 17 -1.3818 + 18 -1.1915 + 19 -1.0731 + 20 -1.0642 + 21 -1.0222 + 22 -0.9251 + 23 -0.8780 + 24 -0.8364 + 25 -0.8044 + 26 -0.7348 + 27 -0.7175 + 28 -0.6997 + 29 -0.6932 + 30 -0.6749 + 31 -0.6680 + 32 -0.6469 + 33 -0.6358 + 34 -0.6258 + 35 -0.5909 + 36 -0.5854 + 37 -0.5775 + 38 -0.5614 + 39 -0.5378 + 40 -0.5221 + 41 -0.5200 + 42 -0.4859 + 43 -0.4710 + 44 -0.4631 + 45 -0.4545 + 46 -0.3656 + 47 -0.3542 + 48 0.0747 + 49 0.1277 + 50 0.1690 + 51 0.2131 + 52 0.2203 + 53 0.2332 + 54 0.2547 + 55 0.2848 + 56 0.2949 + 57 0.3136 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497471D+00 + MO Center= -1.3D+00, 5.2D-01, 1.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.319450 10 O s 83 0.283156 10 O s + 114 0.236572 13 O s 92 0.204229 11 C s + 65 0.198761 8 O s 69 0.193900 8 O s + 110 0.184933 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487295D+00 + MO Center= -2.4D-01, 1.0D+00, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.333155 13 O s 110 0.277282 13 O s + 78 0.209908 9 O s 87 -0.205292 10 O s + 74 0.203273 9 O s 101 0.196946 12 C s + 83 -0.179748 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391097D+00 + MO Center= 5.4D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.372838 9 O s 114 -0.370796 13 O s + 74 0.354153 9 O s 110 -0.270852 13 O s + 104 0.212648 12 C pz 73 -0.162102 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.381781D+00 + MO Center= -2.3D+00, -1.9D-01, 5.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395471 8 O s 87 -0.380716 10 O s + 65 0.344358 8 O s 83 -0.301226 10 O s + 94 -0.182561 11 C py 64 -0.159837 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191469D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.201599 6 C s 2 0.182969 1 C s + 56 0.176146 7 C s 11 0.171017 2 C s + 29 0.170875 4 C s 20 0.169669 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073097D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.235759 4 C s 47 -0.235196 6 C s + 20 0.159214 3 C s 33 0.158886 4 C s + 51 -0.155565 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064228D+00 + MO Center= 5.8D-01, 5.4D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.202177 1 C s 11 -0.190783 2 C s + 38 0.179447 5 C s 42 0.172829 5 C s + 56 -0.160602 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022246D+00 + MO Center= 6.2D-01, 1.1D+00, -1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269599 5 C s 42 0.268710 5 C s + 20 -0.171744 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.250712D-01 + MO Center= -2.5D-01, -6.2D-01, -9.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219299 11 C s 29 0.188301 4 C s + 85 -0.160260 10 O py 33 0.158810 4 C s + 84 0.155343 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.779773D-01 + MO Center= 5.7D-01, -3.1D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.245177 13 O py 20 -0.170216 3 C s + 116 0.154006 13 O py 11 0.150273 2 C s + 49 -0.150619 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.364356D-01 + MO Center= -8.8D-02, -5.8D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213405 7 C px 85 -0.207948 10 O py + 48 -0.157472 6 C px 92 0.157027 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.043785D-01 + MO Center= 1.4D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188963 13 O py 58 -0.181266 7 C py + 85 -0.176706 10 O py 94 0.161667 11 C py + 101 0.154625 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.348281D-01 + MO Center= -4.2D-02, -7.9D-01, 5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206301 11 C py 85 -0.195223 10 O py + 13 -0.171514 2 C py 22 0.165420 3 C py + 48 0.150261 6 C px + + Vector 27 Occ=2.000000D+00 E=-7.175316D-01 + MO Center= -7.8D-01, -3.6D-01, 1.2D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269465 8 O s 84 0.232889 10 O px + 111 -0.184178 13 O px 66 -0.164113 8 O px + 67 -0.161031 8 O py + + Vector 28 Occ=2.000000D+00 E=-6.996863D-01 + MO Center= 4.2D-01, 1.8D+00, 4.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.245977 9 O py 103 0.232921 12 C py + 78 -0.205643 9 O s 77 -0.198867 9 O pz + 41 0.183814 5 C pz 101 0.176617 12 C s + 105 0.174935 12 C s 42 -0.169558 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.931748D-01 + MO Center= 2.5D-01, 7.8D-01, 4.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288278 13 O pz 78 -0.187908 9 O s + 77 -0.186784 9 O pz 117 0.187414 13 O pz + 103 -0.184686 12 C py + + Vector 30 Occ=2.000000D+00 E=-6.749319D-01 + MO Center= -1.0D-01, -4.4D-01, 3.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.207975 10 O px 57 0.178915 7 C px + 67 -0.160831 8 O py 69 0.160487 8 O s + 111 0.160985 13 O px 22 0.152349 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.679810D-01 + MO Center= 3.4D-01, -5.6D-01, 9.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.203269 8 O px 30 -0.169431 4 C px + 31 0.169775 4 C py 111 -0.167979 13 O px + 22 0.159127 3 C py 51 -0.154878 6 C s + 94 -0.151294 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.468788D-01 + MO Center= -1.6D+00, 2.3D-01, -5.0D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399207 10 O pz 90 0.278177 10 O pz + 95 0.276479 11 C pz 68 0.228699 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.357815D-01 + MO Center= 2.7D-01, 1.0D-01, -4.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208395 1 C px 12 0.208688 2 C px + 39 0.176394 5 C px 57 -0.153781 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257690D-01 + MO Center= 6.5D-01, -6.3D-01, -5.7D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.247140 1 C py 13 0.203220 2 C py + 12 0.186763 2 C px 49 -0.186873 6 C py + 122 0.181039 16 H s 120 -0.155565 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.909454D-01 + MO Center= -9.0D-01, -8.1D-02, -4.4D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.284250 10 O px 66 0.260832 8 O px + 88 0.182098 10 O px 93 -0.182990 11 C px + 85 0.170965 10 O py 70 0.167449 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.854075D-01 + MO Center= 5.3D-01, 2.0D+00, 1.1D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296105 9 O pz 41 0.280645 5 C pz + 113 0.248178 13 O pz 104 -0.214234 12 C pz + 117 0.186492 13 O pz 81 0.178942 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.775460D-01 + MO Center= 2.7D-01, 1.8D+00, -9.3D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.264670 5 C py 41 0.227328 5 C pz + 130 0.227288 20 H s 22 -0.174765 3 C py + 131 0.163928 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.613528D-01 + MO Center= 7.6D-01, 8.9D-01, -3.3D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.297753 13 O px 39 -0.277878 5 C px + 115 0.213979 13 O px 21 -0.201492 3 C px + 30 0.188046 4 C px 3 0.168970 1 C px + 43 -0.169514 5 C px 128 0.154061 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.378172D-01 + MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.222461 4 C py 22 -0.207797 3 C py + 4 0.191783 1 C py 13 -0.187741 2 C py + 124 0.164838 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.221263D-01 + MO Center= 5.5D-01, -2.2D-01, 9.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.228469 9 O px 30 -0.197955 4 C px + 57 -0.198508 7 C px 3 -0.185670 1 C px + 21 0.176669 3 C px 79 0.160858 9 O px + 12 0.156246 2 C px 39 -0.151869 5 C px + 102 0.150137 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.199685D-01 + MO Center= 3.6D-01, -8.5D-01, -9.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.215518 13 O pz 86 0.194301 10 O pz + 5 -0.178291 1 C pz 117 0.172995 13 O pz + 32 -0.167455 4 C pz 90 0.159005 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.859324D-01 + MO Center= -1.5D+00, -2.2D-01, 9.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.396159 8 O pz 86 -0.323686 10 O pz + 72 0.304090 8 O pz 90 -0.283152 10 O pz + 111 -0.162054 13 O px 95 0.156241 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.709915D-01 + MO Center= -6.0D-01, 5.1D-01, 3.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.317443 13 O px 75 -0.314285 9 O px + 67 0.295994 8 O py 115 0.270761 13 O px + 79 -0.243323 9 O px 71 0.213229 8 O py + 86 -0.184568 10 O pz 51 0.172416 6 C s + 90 -0.155544 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.631027D-01 + MO Center= -1.2D+00, -1.4D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.352576 8 O py 66 -0.273664 8 O px + 71 0.254771 8 O py 52 -0.244766 6 C px + 75 0.222604 9 O px 70 -0.186874 8 O px + 85 0.183829 10 O py 89 0.184456 10 O py + 48 -0.177134 6 C px 111 -0.175630 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545461D-01 + MO Center= 2.9D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527234 9 O py 80 0.380313 9 O py + 114 0.186621 13 O s 117 0.184531 13 O pz + 113 0.179412 13 O pz 40 0.156984 5 C py + 42 -0.153300 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656074D-01 + MO Center= 5.3D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322683 6 C pz 54 0.290926 6 C pz + 32 -0.285186 4 C pz 36 -0.235884 4 C pz + 14 -0.211729 2 C pz 5 0.182186 1 C pz + 18 -0.174174 2 C pz 68 -0.171808 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.542303D-01 + MO Center= 8.1D-01, -1.5D+00, -9.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296047 3 C pz 59 -0.294893 7 C pz + 27 0.252503 3 C pz 14 -0.243418 2 C pz + 5 0.231495 1 C pz 63 -0.216986 7 C pz + 18 -0.208974 2 C pz 9 0.194642 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.472436D-02 + MO Center= -9.6D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.429069 4 C pz 54 0.381469 6 C pz + 9 -0.309971 1 C pz 63 -0.279274 7 C pz + 32 0.265270 4 C pz 72 -0.265823 8 O pz + 99 0.266359 11 C pz 95 0.264723 11 C pz + 50 0.218456 6 C pz 68 -0.214296 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.276696D-01 + MO Center= 7.9D-01, -1.5D+00, -6.6D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501519 1 C pz 18 0.488698 2 C pz + 27 -0.479801 3 C pz 63 -0.459619 7 C pz + 59 -0.304704 7 C pz 5 0.272212 1 C pz + 14 0.264390 2 C pz 23 -0.255801 3 C pz + 105 0.157044 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.690492D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.583597 12 C px 129 0.531822 19 H s + 133 -0.493449 21 H s 102 0.488168 12 C px + 79 -0.454613 9 O px 75 -0.339778 9 O px + 43 0.311238 5 C px 61 -0.296987 7 C px + 15 0.263332 2 C s 51 -0.246671 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.130889D-01 + MO Center= -2.1D+00, 1.1D+00, -1.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.377037 14 H s 87 -0.851939 10 O s + 42 -0.648174 5 C s 129 0.515008 19 H s + 96 0.497924 11 C s 52 0.467829 6 C px + 88 0.453805 10 O px 60 -0.446235 7 C s + 133 0.368047 21 H s 125 0.363599 17 H s + + Vector 52 Occ=0.000000D+00 E= 2.202981D-01 + MO Center= -4.8D-01, -1.1D+00, -1.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600683 11 C pz 36 -0.533369 4 C pz + 95 0.430544 11 C pz 27 0.400684 3 C pz + 18 0.368681 2 C pz 72 -0.367430 8 O pz + 54 -0.334782 6 C pz 68 -0.250891 8 O pz + 32 -0.226145 4 C pz 90 -0.219285 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332197D-01 + MO Center= 1.5D+00, -1.7D+00, -8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.187598 18 H s 33 -0.988731 4 C s + 125 0.949459 17 H s 123 0.910052 16 H s + 24 -0.821542 3 C s 15 -0.610749 2 C s + 42 0.606429 5 C s 121 0.534597 15 H s + 34 -0.500684 4 C px 119 -0.467293 14 H s + + Vector 54 Occ=0.000000D+00 E= 2.547238D-01 + MO Center= 4.0D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360904 5 C s 133 -1.371693 21 H s + 131 -0.960609 20 H s 129 -0.933234 19 H s + 119 0.569034 14 H s 105 -0.526244 12 C s + 123 -0.489619 16 H s 16 0.362424 2 C px + 44 0.351126 5 C py 114 0.329097 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.848382D-01 + MO Center= 1.1D+00, -1.1D+00, 4.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.386521 17 H s 123 -1.362895 16 H s + 24 -1.295101 3 C s 131 0.905283 20 H s + 15 0.872786 2 C s 121 0.832072 15 H s + 26 0.656960 3 C py 16 0.625607 2 C px + 17 0.543329 2 C py 45 -0.525322 5 C pz + + Vector 56 Occ=0.000000D+00 E= 2.948617D-01 + MO Center= 5.7D-01, 1.5D+00, -5.9D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.402349 20 H s 45 -1.026496 5 C pz + 129 -0.877989 19 H s 127 0.850341 18 H s + 33 -0.812309 4 C s 121 -0.799625 15 H s + 6 0.711487 1 C s 133 -0.628673 21 H s + 123 0.614722 16 H s 24 0.557001 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.135584D-01 + MO Center= 2.4D+00, -1.3D+00, -2.6D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.974187 18 H s 123 -1.587173 16 H s + 6 1.413141 1 C s 34 -1.412901 4 C px + 16 1.279121 2 C px 33 -0.876113 4 C s + 60 0.786694 7 C s 26 -0.641557 3 C py + 35 0.612991 4 C py 51 -0.603791 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.199002D-01 + MO Center= 2.6D-01, 5.2D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.240048 17 H s 121 -1.136785 15 H s + 133 1.054504 21 H s 43 -1.034677 5 C px + 26 1.026800 3 C py 129 -0.966248 19 H s + 15 0.863242 2 C s 7 -0.796574 1 C px + 131 -0.778416 20 H s 62 0.688474 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.299602D-01 + MO Center= 2.0D-01, 2.6D-01, -2.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.428444 15 H s 129 -1.219745 19 H s + 125 -1.210311 17 H s 26 -1.145890 3 C py + 7 1.067787 1 C px 43 -1.064120 5 C px + 133 1.058895 21 H s 60 0.760734 7 C s + 51 -0.753654 6 C s 62 -0.754055 7 C py + + Vector 60 Occ=0.000000D+00 E= 3.517923D-01 + MO Center= 3.5D-01, 4.8D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.754892 12 C s 44 1.091051 5 C py + 15 -0.903423 2 C s 114 -0.889775 13 O s + 121 0.796784 15 H s 131 -0.596793 20 H s + 60 0.535042 7 C s 8 0.530366 1 C py + 35 0.523875 4 C py 9 -0.494566 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.692729D-01 + MO Center= 3.5D-01, -1.0D+00, -3.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.694169 15 H s 8 0.659839 1 C py + 62 0.638990 7 C py 54 -0.620880 6 C pz + 15 -0.581831 2 C s 24 0.580833 3 C s + 114 -0.572269 13 O s 35 0.534507 4 C py + 96 -0.511502 11 C s 18 -0.462845 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066385D-01 + MO Center= 4.6D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.158086 12 C s 42 -1.991363 5 C s + 44 1.629129 5 C py 107 1.510857 12 C py + 45 -1.003788 5 C pz 33 -0.706352 4 C s + 96 0.693138 11 C s 108 -0.677895 12 C pz + 17 -0.545401 2 C py 16 0.420451 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211880D-01 + MO Center= 4.8D-01, -1.2D+00, -6.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.908960 7 C s 33 -1.785139 4 C s + 24 1.669965 3 C s 26 1.285468 3 C py + 34 1.153337 4 C px 51 -1.044542 6 C s + 15 -0.994045 2 C s 96 0.994873 11 C s + 69 -0.969185 8 O s 17 -0.956670 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.296762D-01 + MO Center= -8.1D-01, -3.7D-01, 5.9D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.152449 11 C s 6 1.608188 1 C s + 60 -1.309213 7 C s 52 1.082507 6 C px + 25 0.910364 3 C px 33 -0.891901 4 C s + 89 0.762557 10 O py 87 -0.758134 10 O s + 62 0.725038 7 C py 15 0.674513 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.579017D-01 + MO Center= -4.5D-01, -9.5D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.888888 11 C s 33 1.680388 4 C s + 6 -1.463324 1 C s 69 -1.347540 8 O s + 25 -1.283554 3 C px 97 -1.051942 11 C px + 34 -1.002421 4 C px 17 0.907451 2 C py + 53 -0.835019 6 C py 78 -0.806810 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.852290D-01 + MO Center= 1.8D-01, 7.0D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.708781 9 O s 60 -1.700211 7 C s + 108 -1.677082 12 C pz 96 1.201952 11 C s + 33 1.107521 4 C s 105 -1.107182 12 C s + 42 -1.034759 5 C s 107 1.019978 12 C py + 8 0.925297 1 C py 53 0.854644 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.979366D-01 + MO Center= 1.1D+00, -1.4D+00, 1.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.619156 3 C s 15 -2.150891 2 C s + 35 1.964432 4 C py 7 -1.598656 1 C px + 17 1.501409 2 C py 52 1.049726 6 C px + 33 1.012446 4 C s 26 0.968229 3 C py + 6 -0.895226 1 C s 60 -0.886130 7 C s + + Vector 68 Occ=0.000000D+00 E= 5.000871D-01 + MO Center= 3.6D-02, -4.7D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.069062 6 C py 8 1.911755 1 C py + 15 1.656332 2 C s 6 1.488690 1 C s + 60 -1.449337 7 C s 97 -1.373640 11 C px + 108 1.284836 12 C pz 51 -1.176553 6 C s + 16 -1.094585 2 C px 78 -1.031455 9 O s + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=267911168 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 511 10 0 5100 5100 + data(b): 2.68e+08 5.24e+06 0.00e+00 2.67e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03651307 y = -0.02231965 z = 0.08685914 + + moments of inertia (a.u.) + ------------------ + 2444.367819684668 46.955136541654 51.507810304145 + 46.955136541654 1565.014803130671 -51.064769804701 + 51.507810304145 -51.064769804701 3640.071593118659 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.05 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.07 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.807879 0.000000 0.539956 + 1 0 1 0 0.261381 0.000000 0.604502 + 1 0 0 1 -0.888789 0.000000 6.367286 + + 2 2 0 0 -53.109713 0.000000 742.701066 + 2 1 1 0 -7.258183 0.000000 -36.443832 + 2 1 0 1 -0.174312 0.000000 -30.319403 + 2 0 2 0 -44.888524 0.000000 1265.251682 + 2 0 1 1 -3.581892 0.000000 13.429350 + 2 0 0 2 -62.324051 0.000000 97.483130 + + + Parallel integral file used 511 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627464 -4.379349 0.307690 0.000570 -0.000442 -0.000518 + 2 C 3.691385 -1.598895 -0.620179 0.000184 -0.001084 0.001151 + 3 C 1.691101 -5.576564 0.257770 -0.000014 0.000459 -0.000125 + 4 C 3.858488 -4.175917 -0.206652 -0.000471 0.000045 0.000052 + 5 C 0.894997 6.538843 -0.586858 -0.000002 0.000967 0.002241 + 6 C -0.837401 -1.781625 -0.103097 -0.000006 -0.001309 -0.000702 + 7 C 1.362925 -0.412344 -0.573138 0.000732 0.001403 -0.000015 + 8 O -5.285272 -1.988537 0.464645 0.000088 -0.000117 0.000269 + 9 O 0.937244 3.550279 2.853868 -0.000850 0.000009 0.001245 + 10 O -3.628403 1.788802 -0.350028 -0.000806 0.000278 0.000618 + 11 C -3.415792 -0.722739 0.035196 0.000218 0.000569 0.000333 + 12 C 1.033088 4.003440 0.622539 0.001833 -0.000242 -0.001975 + 13 O 1.336902 2.148820 -1.155536 -0.001985 -0.000410 -0.000642 + 14 H -5.333362 2.360634 -0.214083 0.000314 -0.000052 -0.000381 + 15 H -2.323166 -5.422275 0.673095 -0.000385 -0.000095 0.000094 + 16 H 5.336674 -0.483658 -1.002179 0.000166 0.000279 -0.000167 + 17 H 1.809355 -7.572811 0.581580 0.000098 -0.000315 0.000128 + 18 H 5.671034 -5.082543 -0.249181 0.000219 -0.000169 -0.000061 + 19 H -0.658080 6.565433 -1.916527 0.000112 -0.000107 -0.000764 + 20 H 0.635998 7.974310 0.834433 -0.000082 0.000359 -0.000158 + 21 H 2.609779 6.901408 -1.643083 0.000068 -0.000026 -0.000623 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.24 | + ---------------------------------------- + | WALL | 0.09 | 15.24 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -644.67555325 -1.1D-04 0.00125 0.00031 0.01540 0.04937 482.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38110 -0.00012 + 2 Stretch 1 6 1.39616 0.00038 + 3 Stretch 1 15 1.07106 0.00039 + 4 Stretch 2 4 1.38397 0.00007 + 5 Stretch 2 7 1.38315 0.00062 + 6 Stretch 2 16 1.07106 0.00032 + 7 Stretch 3 4 1.38752 -0.00017 + 8 Stretch 3 17 1.07200 0.00034 + 9 Stretch 4 18 1.07269 0.00027 + 10 Stretch 5 12 1.48829 0.00077 + 11 Stretch 5 19 1.08201 0.00041 + 12 Stretch 5 20 1.07772 0.00015 + 13 Stretch 5 21 1.08288 0.00037 + 14 Stretch 6 7 1.39379 0.00058 + 15 Stretch 6 11 1.47682 0.00047 + 16 Stretch 7 13 1.38998 0.00070 + 17 Stretch 8 11 1.21614 0.00004 + 18 Stretch 9 12 1.20594 0.00125 + 19 Stretch 10 11 1.34929 0.00023 + 20 Stretch 10 14 0.95433 -0.00034 + 21 Stretch 12 13 1.36907 0.00054 + 22 Bend 1 3 4 119.51696 0.00016 + 23 Bend 1 3 17 120.05503 -0.00004 + 24 Bend 1 6 7 118.24071 0.00000 + 25 Bend 1 6 11 116.06413 -0.00010 + 26 Bend 2 4 3 120.10257 0.00022 + 27 Bend 2 4 18 119.63789 -0.00009 + 28 Bend 2 7 6 120.75805 -0.00068 + 29 Bend 2 7 13 116.58167 0.00014 + 30 Bend 3 1 6 121.28966 0.00013 + 31 Bend 3 1 15 120.75437 -0.00000 + 32 Bend 3 4 18 120.25951 -0.00013 + 33 Bend 4 2 7 120.09155 0.00017 + 34 Bend 4 2 16 121.38817 -0.00001 + 35 Bend 4 3 17 120.42777 -0.00012 + 36 Bend 5 12 9 126.74348 -0.00048 + 37 Bend 5 12 13 110.88328 0.00056 + 38 Bend 6 1 15 117.95538 -0.00013 + 39 Bend 6 7 13 122.56112 0.00054 + 40 Bend 6 11 8 123.49292 -0.00032 + 41 Bend 6 11 10 116.31344 0.00044 + 42 Bend 7 2 16 118.51656 -0.00017 + 43 Bend 7 6 11 125.69071 0.00009 + 44 Bend 7 13 12 123.21298 0.00037 + 45 Bend 8 11 10 120.19356 -0.00012 + 46 Bend 9 12 13 122.36508 -0.00007 + 47 Bend 11 10 14 112.31916 0.00011 + 48 Bend 12 5 19 109.18720 -0.00004 + 49 Bend 12 5 20 109.97132 0.00037 + 50 Bend 12 5 21 109.90918 -0.00002 + 51 Bend 19 5 20 110.36922 -0.00002 + 52 Bend 19 5 21 107.36966 -0.00028 + 53 Bend 20 5 21 109.99244 -0.00003 + 54 Torsion 1 3 4 2 -0.10397 -0.00004 + 55 Torsion 1 3 4 18 179.95652 -0.00000 + 56 Torsion 1 6 7 2 -0.25606 -0.00016 + 57 Torsion 1 6 7 13 175.99843 -0.00020 + 58 Torsion 1 6 11 8 -0.36726 -0.00003 + 59 Torsion 1 6 11 10 179.73611 -0.00011 + 60 Torsion 2 4 3 17 -179.92629 0.00002 + 61 Torsion 2 7 6 11 178.94381 -0.00030 + 62 Torsion 2 7 13 12 -105.28944 0.00004 + 63 Torsion 3 1 6 7 0.11314 0.00009 + 64 Torsion 3 1 6 11 -179.16344 0.00022 + 65 Torsion 3 4 2 7 -0.03758 -0.00003 + 66 Torsion 3 4 2 16 -179.32499 0.00009 + 67 Torsion 4 2 7 6 0.22126 0.00013 + 68 Torsion 4 2 7 13 -176.24912 0.00015 + 69 Torsion 4 3 1 6 0.06487 0.00001 + 70 Torsion 4 3 1 15 -179.65018 0.00010 + 71 Torsion 5 12 13 7 -175.79774 -0.00053 + 72 Torsion 6 1 3 17 179.88786 -0.00005 + 73 Torsion 6 7 2 16 179.52896 0.00002 + 74 Torsion 6 7 13 12 78.30945 0.00011 + 75 Torsion 6 11 10 14 -179.20911 -0.00011 + 76 Torsion 7 2 4 18 179.90230 -0.00006 + 77 Torsion 7 6 1 15 179.83591 -0.00000 + 78 Torsion 7 6 11 8 -179.58257 0.00010 + 79 Torsion 7 6 11 10 0.52080 0.00002 + 80 Torsion 7 13 12 9 5.17646 -0.00067 + 81 Torsion 8 11 10 14 0.89063 -0.00019 + 82 Torsion 9 12 5 19 -122.87090 -0.00015 + 83 Torsion 9 12 5 20 -1.63378 0.00004 + 84 Torsion 9 12 5 21 119.59867 0.00022 + 85 Torsion 11 6 1 15 0.55933 0.00012 + 86 Torsion 11 6 7 13 -4.80171 -0.00034 + 87 Torsion 13 7 2 16 3.05859 0.00004 + 88 Torsion 13 12 5 19 58.15599 -0.00030 + 89 Torsion 13 12 5 20 179.39311 -0.00011 + 90 Torsion 13 12 5 21 -59.37444 0.00007 + 91 Torsion 15 1 3 17 0.17281 0.00005 + 92 Torsion 16 2 4 18 0.61489 0.00005 + 93 Torsion 17 3 4 18 0.13420 0.00005 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 482.3s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 482.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.993D+06 #integrals = 2.234D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6754487808 3.73D-02 4.23D-03 241.5 + 2 -644.6756143065 1.10D-03 4.97D-04 243.1 + 3 -644.6756146190 5.80D-06 1.31D-06 245.9 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675614618962 + One-electron energy = -2441.006043417795 + Two-electron energy = 1010.228258516450 + Nuclear repulsion energy = 786.102170282383 + + Time for solution = 13.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6235 + 2 -20.6204 + 3 -20.5701 + 4 -20.5691 + 5 -11.4232 + 6 -11.4148 + 7 -11.3411 + 8 -11.2774 + 9 -11.2687 + 10 -11.2661 + 11 -11.2570 + 12 -11.2544 + 13 -11.2456 + 14 -1.4976 + 15 -1.4873 + 16 -1.3915 + 17 -1.3821 + 18 -1.1917 + 19 -1.0733 + 20 -1.0644 + 21 -1.0222 + 22 -0.9252 + 23 -0.8775 + 24 -0.8366 + 25 -0.8042 + 26 -0.7348 + 27 -0.7180 + 28 -0.6996 + 29 -0.6933 + 30 -0.6750 + 31 -0.6680 + 32 -0.6471 + 33 -0.6360 + 34 -0.6260 + 35 -0.5912 + 36 -0.5857 + 37 -0.5771 + 38 -0.5614 + 39 -0.5378 + 40 -0.5224 + 41 -0.5201 + 42 -0.4864 + 43 -0.4713 + 44 -0.4635 + 45 -0.4546 + 46 -0.3658 + 47 -0.3542 + 48 0.0746 + 49 0.1278 + 50 0.1693 + 51 0.2128 + 52 0.2202 + 53 0.2333 + 54 0.2554 + 55 0.2850 + 56 0.2952 + 57 0.3137 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497640D+00 + MO Center= -1.3D+00, 5.2D-01, 1.2D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.320538 10 O s 83 0.284041 10 O s + 114 0.233079 13 O s 92 0.205275 11 C s + 65 0.200311 8 O s 69 0.195457 8 O s + 110 0.182001 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487322D+00 + MO Center= -2.2D-01, 1.0D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.332885 13 O s 110 0.277046 13 O s + 78 0.212533 9 O s 74 0.206018 9 O s + 87 -0.202329 10 O s 101 0.198353 12 C s + 83 -0.177203 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391472D+00 + MO Center= 5.5D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371220 9 O s 114 0.372941 13 O s + 74 -0.352715 9 O s 110 0.272550 13 O s + 104 -0.212662 12 C pz 73 0.161444 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382092D+00 + MO Center= -2.3D+00, -1.8D-01, 4.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394796 8 O s 87 -0.381488 10 O s + 65 0.343749 8 O s 83 -0.301826 10 O s + 94 -0.181908 11 C py 64 -0.159552 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191722D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202019 6 C s 2 0.183076 1 C s + 56 0.176220 7 C s 11 0.170916 2 C s + 29 0.170540 4 C s 20 0.169333 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073256D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236887 4 C s 47 0.237453 6 C s + 33 -0.159784 4 C s 20 -0.156280 3 C s + 51 0.156996 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064402D+00 + MO Center= 5.8D-01, 8.8D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200875 1 C s 11 -0.187932 2 C s + 38 0.182039 5 C s 42 0.175045 5 C s + 56 -0.163165 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022206D+00 + MO Center= 6.1D-01, 1.0D+00, -1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269218 5 C s 42 0.268071 5 C s + 20 -0.172203 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.251687D-01 + MO Center= -2.4D-01, -6.2D-01, -9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219343 11 C s 29 0.188739 4 C s + 85 -0.160707 10 O py 33 0.159273 4 C s + 84 0.154614 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775198D-01 + MO Center= 5.7D-01, -3.3D-01, -1.5D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243723 13 O py 20 -0.170710 3 C s + 116 0.152932 13 O py 49 -0.151257 6 C py + 11 0.150305 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.366265D-01 + MO Center= -8.1D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213750 7 C px 85 -0.207514 10 O py + 48 -0.158691 6 C px 92 0.157267 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.042153D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.189397 13 O py 58 -0.180804 7 C py + 85 -0.177974 10 O py 94 0.162353 11 C py + 101 0.155307 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.347943D-01 + MO Center= -4.2D-02, -7.8D-01, 5.6D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206597 11 C py 85 -0.196571 10 O py + 13 -0.170805 2 C py 22 0.165692 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.179607D-01 + MO Center= -7.9D-01, -3.5D-01, 7.9D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270041 8 O s 84 0.234687 10 O px + 111 -0.183958 13 O px 66 -0.165825 8 O px + 67 -0.159772 8 O py 88 0.150145 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.996471D-01 + MO Center= 4.2D-01, 1.8D+00, 4.3D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244981 9 O py 103 0.228495 12 C py + 78 -0.209106 9 O s 77 -0.202173 9 O pz + 41 0.183517 5 C pz 101 0.177185 12 C s + 105 0.173321 12 C s 42 -0.166945 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.933221D-01 + MO Center= 2.6D-01, 7.8D-01, 3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288089 13 O pz 103 -0.188335 12 C py + 117 0.186829 13 O pz 77 -0.182817 9 O pz + 78 -0.183343 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.750387D-01 + MO Center= -7.0D-02, -4.3D-01, 4.2D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.206461 10 O px 57 0.179403 7 C px + 67 -0.158364 8 O py 69 0.157600 8 O s + 111 0.158193 13 O px 22 0.153507 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680079D-01 + MO Center= 3.1D-01, -5.4D-01, 8.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.206171 8 O px 31 0.170485 4 C py + 111 -0.170185 13 O px 30 -0.166064 4 C px + 22 0.157430 3 C py 51 -0.154955 6 C s + 94 -0.151251 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.471464D-01 + MO Center= -1.6D+00, 2.4D-01, -6.5D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398456 10 O pz 90 0.277731 10 O pz + 95 0.275543 11 C pz 68 0.228754 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360050D-01 + MO Center= 2.6D-01, 6.4D-02, -3.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.209671 1 C px 12 0.210156 2 C px + 39 0.172653 5 C px 57 -0.152684 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.259760D-01 + MO Center= 6.4D-01, -6.0D-01, -5.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246800 1 C py 13 0.203365 2 C py + 49 -0.188107 6 C py 12 0.184977 2 C px + 122 0.179833 16 H s 120 -0.154578 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.912353D-01 + MO Center= -9.0D-01, -7.3D-02, -4.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.285627 10 O px 66 0.262195 8 O px + 88 0.183342 10 O px 93 -0.183457 11 C px + 85 0.170132 10 O py 70 0.168246 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.856723D-01 + MO Center= 5.3D-01, 2.0D+00, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296416 9 O pz 41 0.277382 5 C pz + 113 0.250777 13 O pz 104 -0.215047 12 C pz + 117 0.188322 13 O pz 81 0.179037 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.770775D-01 + MO Center= 2.8D-01, 1.8D+00, -8.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265033 5 C py 41 0.231739 5 C pz + 130 0.230337 20 H s 22 -0.176108 3 C py + 131 0.166560 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.614467D-01 + MO Center= 7.6D-01, 9.0D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.297988 13 O px 39 -0.279198 5 C px + 115 0.213923 13 O px 21 -0.201158 3 C px + 30 0.187469 4 C px 43 -0.170478 5 C px + 3 0.168786 1 C px 128 0.155168 19 H s + 132 -0.150294 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.377834D-01 + MO Center= 6.5D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221419 4 C py 22 -0.204667 3 C py + 4 0.189881 1 C py 13 -0.186160 2 C py + 124 0.162836 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223938D-01 + MO Center= 5.6D-01, -2.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.230615 9 O px 30 -0.201284 4 C px + 57 -0.200686 7 C px 3 -0.187789 1 C px + 21 0.182009 3 C px 79 0.162619 9 O px + 12 0.159255 2 C px 39 -0.151962 5 C px + 102 0.150040 12 C px + + Vector 41 Occ=2.000000D+00 E=-5.200925D-01 + MO Center= 3.7D-01, -8.2D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217179 13 O pz 86 0.195789 10 O pz + 5 -0.179397 1 C pz 117 0.173980 13 O pz + 32 -0.168677 4 C pz 90 0.159974 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.864214D-01 + MO Center= -1.5D+00, -2.1D-01, 8.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395429 8 O pz 86 -0.322483 10 O pz + 72 0.303427 8 O pz 90 -0.282117 10 O pz + 111 -0.165127 13 O px 95 0.156165 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.712941D-01 + MO Center= -5.9D-01, 5.1D-01, 2.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.318451 13 O px 75 -0.313846 9 O px + 67 0.294121 8 O py 115 0.271177 13 O px + 79 -0.242906 9 O px 71 0.211878 8 O py + 86 -0.186265 10 O pz 51 0.172078 6 C s + 90 -0.157124 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.634987D-01 + MO Center= -1.3D+00, -2.9D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356426 8 O py 66 -0.272941 8 O px + 71 0.257426 8 O py 52 -0.245632 6 C px + 75 0.220828 9 O px 70 -0.186148 8 O px + 85 0.185541 10 O py 89 0.186252 10 O py + 48 -0.177000 6 C px 111 -0.172519 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545848D-01 + MO Center= 3.0D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526951 9 O py 80 0.380386 9 O py + 114 0.186734 13 O s 117 0.185450 13 O pz + 113 0.180360 13 O pz 40 0.158458 5 C py + 42 -0.152924 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657829D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322167 6 C pz 54 0.290550 6 C pz + 32 -0.284874 4 C pz 36 -0.235593 4 C pz + 14 -0.213208 2 C pz 5 0.183152 1 C pz + 18 -0.175340 2 C pz 68 -0.171598 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.542104D-01 + MO Center= 8.1D-01, -1.5D+00, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296574 3 C pz 59 -0.295161 7 C pz + 27 0.252999 3 C pz 14 -0.242100 2 C pz + 5 0.230552 1 C pz 63 -0.217081 7 C pz + 18 -0.207784 2 C pz 9 0.194028 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.463602D-02 + MO Center= -9.5D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.428440 4 C pz 54 0.381226 6 C pz + 9 -0.310001 1 C pz 63 -0.278940 7 C pz + 72 -0.266393 8 O pz 99 0.266776 11 C pz + 32 0.265065 4 C pz 95 0.265359 11 C pz + 50 0.217850 6 C pz 68 -0.214716 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278203D-01 + MO Center= 7.9D-01, -1.5D+00, -6.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502202 1 C pz 18 0.488904 2 C pz + 27 -0.480130 3 C pz 63 -0.459715 7 C pz + 59 -0.304371 7 C pz 5 0.272347 1 C pz + 14 0.264211 2 C pz 23 -0.255748 3 C pz + 105 0.155159 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.693084D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.582237 12 C px 129 0.532578 19 H s + 133 -0.495850 21 H s 102 0.487853 12 C px + 79 -0.453963 9 O px 75 -0.339306 9 O px + 43 0.313061 5 C px 61 -0.295114 7 C px + 15 0.263432 2 C s 51 -0.246961 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.127757D-01 + MO Center= -2.1D+00, 1.1D+00, -1.6D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.379313 14 H s 87 -0.852994 10 O s + 42 -0.654227 5 C s 129 0.524608 19 H s + 96 0.497757 11 C s 52 0.469287 6 C px + 88 0.453811 10 O px 60 -0.444431 7 C s + 133 0.367541 21 H s 33 -0.353050 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201837D-01 + MO Center= -4.7D-01, -1.1D+00, -1.0D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600584 11 C pz 36 -0.533156 4 C pz + 95 0.430531 11 C pz 27 0.399606 3 C pz + 18 0.369580 2 C pz 72 -0.367281 8 O pz + 54 -0.334553 6 C pz 68 -0.250836 8 O pz + 32 -0.226115 4 C pz 90 -0.218851 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333070D-01 + MO Center= 1.5D+00, -1.7D+00, -8.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.191040 18 H s 33 -0.993517 4 C s + 125 0.954333 17 H s 123 0.913077 16 H s + 24 -0.824891 3 C s 15 -0.612289 2 C s + 42 0.600996 5 C s 121 0.540111 15 H s + 34 -0.500515 4 C px 6 -0.465438 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.553716D-01 + MO Center= 3.9D-01, 3.2D+00, -5.0D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361015 5 C s 133 -1.372830 21 H s + 131 -0.967097 20 H s 129 -0.926281 19 H s + 119 0.572390 14 H s 105 -0.524070 12 C s + 123 -0.485287 16 H s 16 0.359510 2 C px + 44 0.356082 5 C py 114 0.326724 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.850357D-01 + MO Center= 1.1D+00, -1.2D+00, 4.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.390920 17 H s 123 -1.373690 16 H s + 24 -1.305623 3 C s 15 0.882044 2 C s + 131 0.881721 20 H s 121 0.850320 15 H s + 26 0.657737 3 C py 16 0.628698 2 C px + 17 0.549526 2 C py 7 0.525358 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.951654D-01 + MO Center= 5.6D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.416265 20 H s 45 -1.031262 5 C pz + 129 -0.869651 19 H s 127 0.856331 18 H s + 33 -0.810699 4 C s 121 -0.792477 15 H s + 6 0.711521 1 C s 133 -0.643396 21 H s + 123 0.585374 16 H s 24 0.533463 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.137496D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.964689 18 H s 123 -1.600187 16 H s + 6 1.419943 1 C s 34 -1.402360 4 C px + 16 1.271711 2 C px 33 -0.874759 4 C s + 60 0.774038 7 C s 26 -0.614201 3 C py + 35 0.608515 4 C py 51 -0.599498 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.201573D-01 + MO Center= 2.6D-01, 3.7D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.288251 17 H s 121 -1.157035 15 H s + 26 1.079722 3 C py 43 -1.017668 5 C px + 133 1.022410 21 H s 129 -0.958625 19 H s + 15 0.859729 2 C s 7 -0.825835 1 C px + 131 -0.763681 20 H s 62 0.729126 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.302674D-01 + MO Center= 1.8D-01, 3.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.408211 15 H s 129 -1.254788 19 H s + 125 -1.181107 17 H s 26 -1.116735 3 C py + 43 -1.092395 5 C px 133 1.080469 21 H s + 7 1.047687 1 C px 60 0.756279 7 C s + 51 -0.743945 6 C s 62 -0.729120 7 C py + + Vector 60 Occ=0.000000D+00 E= 3.520651D-01 + MO Center= 3.5D-01, 4.7D-01, -1.3D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.752402 12 C s 44 1.085382 5 C py + 15 -0.893090 2 C s 114 -0.888239 13 O s + 121 0.790651 15 H s 131 -0.584879 20 H s + 8 0.526858 1 C py 35 0.519784 4 C py + 60 0.516203 7 C s 9 -0.497295 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.697281D-01 + MO Center= 3.5D-01, -1.0D+00, -3.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.689913 15 H s 8 0.663222 1 C py + 62 0.645168 7 C py 54 -0.621830 6 C pz + 24 0.589031 3 C s 15 -0.582499 2 C s + 114 -0.579374 13 O s 35 0.535011 4 C py + 96 -0.510148 11 C s 18 -0.461072 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.067799D-01 + MO Center= 4.5D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.165268 12 C s 42 -1.995046 5 C s + 44 1.629578 5 C py 107 1.508142 12 C py + 45 -1.008254 5 C pz 33 -0.709092 4 C s + 96 0.685736 11 C s 108 -0.685434 12 C pz + 17 -0.545866 2 C py 16 0.428791 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211908D-01 + MO Center= 4.6D-01, -1.2D+00, -6.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.884987 7 C s 33 -1.776421 4 C s + 24 1.671500 3 C s 26 1.281902 3 C py + 34 1.151471 4 C px 51 -1.033356 6 C s + 96 1.022941 11 C s 15 -0.991585 2 C s + 69 -0.981017 8 O s 17 -0.950401 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294957D-01 + MO Center= -8.0D-01, -3.5D-01, 5.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.154027 11 C s 6 1.592987 1 C s + 60 -1.325002 7 C s 52 1.086977 6 C px + 25 0.899536 3 C px 33 -0.872843 4 C s + 87 -0.762222 10 O s 89 0.765127 10 O py + 62 0.724968 7 C py 15 0.682945 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577633D-01 + MO Center= -4.3D-01, -9.5D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.869946 11 C s 33 1.694023 4 C s + 6 -1.467835 1 C s 69 -1.344697 8 O s + 25 -1.289774 3 C px 97 -1.054418 11 C px + 34 -1.010810 4 C px 17 0.914639 2 C py + 53 -0.837910 6 C py 78 -0.809615 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849804D-01 + MO Center= 1.9D-01, 7.2D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.719793 9 O s 108 -1.688037 12 C pz + 60 -1.677228 7 C s 96 1.210653 11 C s + 33 1.117576 4 C s 105 -1.106803 12 C s + 42 -1.044744 5 C s 107 1.029120 12 C py + 8 0.896241 1 C py 16 -0.829985 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.981429D-01 + MO Center= 1.1D+00, -1.4D+00, 1.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.604660 3 C s 15 -2.173275 2 C s + 35 1.967793 4 C py 7 -1.594857 1 C px + 17 1.499847 2 C py 52 1.057588 6 C px + 33 1.020962 4 C s 26 0.968028 3 C py + 6 -0.929144 1 C s 97 0.886417 11 C px + + Vector 68 Occ=0.000000D+00 E= 4.998711D-01 + MO Center= 3.9D-02, -4.7D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.090596 6 C py 8 1.930927 1 C py + 15 1.633383 2 C s 6 1.497340 1 C s + 60 -1.490719 7 C s 97 -1.370997 11 C px + 108 1.280056 12 C pz 51 -1.190992 6 C s + 16 -1.103913 2 C px 78 -1.017807 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.392880D-01 + MO Center= 2.7D-01, 2.8D-01, -2.4D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.552737 7 C s 51 2.214913 6 C s + 17 -1.540115 2 C py 108 1.490326 12 C pz + 98 1.364575 11 C py 6 -1.290366 1 C s + 116 1.144370 13 O py 8 -1.083601 1 C py + 107 1.054668 12 C py 53 -1.041797 6 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268435456 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 512 11 0 5621 5621 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.03099495 y = -0.02054375 z = 0.08544950 + + moments of inertia (a.u.) + ------------------ + 2438.019598127128 51.571342772653 49.425061885189 + 51.571342772653 1563.370678121063 -50.717399763949 + 49.425061885189 -50.717399763949 3631.126921518421 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.794364 0.000000 1.002736 + 1 0 1 0 0.256193 0.000000 0.753808 + 1 0 0 1 -0.879234 0.000000 6.247621 + + 2 2 0 0 -53.169073 0.000000 741.439643 + 2 1 1 0 -7.299117 0.000000 -39.120931 + 2 1 0 1 -0.222366 0.000000 -29.204942 + 2 0 2 0 -44.877723 0.000000 1261.554773 + 2 0 1 1 -3.563687 0.000000 13.302403 + 2 0 0 2 -62.313634 0.000000 97.702567 + + + Parallel integral file used 512 records with 0 large values + + Line search: + step= 1.00 grad=-9.1D-05 hess= 3.0D-05 energy= -644.675615 mode=downhill + new step= 1.54 predicted energy= -644.675623 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33223801 -2.31027073 0.16799066 + 2 C 6.0000 1.95887685 -0.84988035 -0.33167929 + 3 C 6.0000 0.89231680 -2.94861686 0.14038019 + 4 C 6.0000 2.04237856 -2.21297120 -0.11026539 + 5 C 6.0000 0.45506436 3.45002722 -0.30860604 + 6 C 6.0000 -0.43791309 -0.93691164 -0.05325462 + 7 C 6.0000 0.72920654 -0.22002057 -0.30417337 + 8 O 8.0000 -2.79482038 -1.03448851 0.23540199 + 9 O 8.0000 0.51111644 1.86732255 1.51207805 + 10 O 8.0000 -1.90364162 0.95879282 -0.19299132 + 11 C 6.0000 -1.79992906 -0.37146677 0.01475520 + 12 C 6.0000 0.54873382 2.11130000 0.33303977 + 13 O 8.0000 0.72234971 1.13590944 -0.61382122 + 14 H 1.0000 -2.80476269 1.26569541 -0.12001216 + 15 H 1.0000 -1.22987270 -2.85955864 0.36239406 + 16 H 1.0000 2.83126981 -0.26392312 -0.53504255 + 17 H 1.0000 0.95027499 -4.00430715 0.31289865 + 18 H 1.0000 2.99898856 -2.69637105 -0.13322904 + 19 H 1.0000 -0.37254597 3.45539525 -1.00455275 + 20 H 1.0000 0.31374126 4.20482806 0.44689908 + 21 H 1.0000 1.35701392 3.65374473 -0.87112566 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.3790805509 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.2531168025 0.8370133207 6.1844915337 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 531.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 531.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.997D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755759867 2.01D-02 2.46D-03 255.8 + 2 -644.6756253025 4.65D-04 1.33D-04 257.8 + 3 -644.6756253313 3.68D-06 1.01D-06 260.5 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675625331334 + One-electron energy = -2441.555902393043 + Two-electron energy = 1010.501196510763 + Nuclear repulsion energy = 786.379080550946 + + Time for solution = 14.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6237 + 2 -20.6202 + 3 -20.5704 + 4 -20.5693 + 5 -11.4234 + 6 -11.4147 + 7 -11.3409 + 8 -11.2774 + 9 -11.2687 + 10 -11.2660 + 11 -11.2569 + 12 -11.2544 + 13 -11.2454 + 14 -1.4977 + 15 -1.4873 + 16 -1.3917 + 17 -1.3823 + 18 -1.1919 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9252 + 23 -0.8773 + 24 -0.8367 + 25 -0.8041 + 26 -0.7348 + 27 -0.7182 + 28 -0.6996 + 29 -0.6934 + 30 -0.6751 + 31 -0.6680 + 32 -0.6473 + 33 -0.6361 + 34 -0.6261 + 35 -0.5914 + 36 -0.5858 + 37 -0.5768 + 38 -0.5615 + 39 -0.5378 + 40 -0.5225 + 41 -0.5201 + 42 -0.4867 + 43 -0.4715 + 44 -0.4637 + 45 -0.4546 + 46 -0.3659 + 47 -0.3542 + 48 0.0746 + 49 0.1279 + 50 0.1694 + 51 0.2126 + 52 0.2201 + 53 0.2334 + 54 0.2557 + 55 0.2851 + 56 0.2953 + 57 0.3138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497736D+00 + MO Center= -1.3D+00, 5.1D-01, 1.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.321101 10 O s 83 0.284498 10 O s + 114 0.231222 13 O s 92 0.205823 11 C s + 65 0.201133 8 O s 69 0.196283 8 O s + 110 0.180442 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487339D+00 + MO Center= -2.1D-01, 1.0D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.332694 13 O s 110 0.276884 13 O s + 78 0.213939 9 O s 74 0.207496 9 O s + 87 -0.200752 10 O s 101 0.199099 12 C s + 83 -0.175850 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391674D+00 + MO Center= 5.5D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.374092 13 O s 78 -0.370337 9 O s + 74 -0.351926 9 O s 110 0.273461 13 O s + 104 -0.212659 12 C pz 73 0.161083 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382262D+00 + MO Center= -2.3D+00, -1.7D-01, 4.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394426 8 O s 87 -0.381899 10 O s + 65 0.343416 8 O s 83 -0.302146 10 O s + 94 -0.181552 11 C py 64 -0.159396 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191860D+00 + MO Center= 6.6D-01, -1.4D+00, -8.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202246 6 C s 2 0.183134 1 C s + 56 0.176258 7 C s 11 0.170861 2 C s + 29 0.170360 4 C s 20 0.169151 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073347D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.237445 4 C s 47 0.238624 6 C s + 33 -0.160232 4 C s 51 0.157737 6 C s + 20 -0.154653 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064492D+00 + MO Center= 5.9D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200129 1 C s 11 -0.186336 2 C s + 38 0.183403 5 C s 42 0.176205 5 C s + 56 -0.164516 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022184D+00 + MO Center= 6.1D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269020 5 C s 42 0.267730 5 C s + 20 -0.172443 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.252244D-01 + MO Center= -2.4D-01, -6.2D-01, -9.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219365 11 C s 29 0.188971 4 C s + 85 -0.160949 10 O py 33 0.159520 4 C s + 84 0.154217 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.772754D-01 + MO Center= 5.7D-01, -3.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.242917 13 O py 20 -0.170973 3 C s + 49 -0.151604 6 C py 116 0.152340 13 O py + 11 0.150327 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.367323D-01 + MO Center= -7.8D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.213933 7 C px 85 -0.207295 10 O py + 48 -0.159326 6 C px 92 0.157398 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.041267D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.189632 13 O py 58 -0.180561 7 C py + 85 -0.178642 10 O py 94 0.162712 11 C py + 101 0.155677 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.347784D-01 + MO Center= -4.2D-02, -7.7D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206738 11 C py 85 -0.197310 10 O py + 13 -0.170407 2 C py 22 0.165840 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.181960D-01 + MO Center= -7.9D-01, -3.4D-01, 5.6D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270351 8 O s 84 0.235678 10 O px + 111 -0.183843 13 O px 66 -0.166765 8 O px + 67 -0.159060 8 O py 88 0.150857 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.996284D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244314 9 O py 103 0.225960 12 C py + 78 -0.211053 9 O s 77 -0.204045 9 O pz + 41 0.183303 5 C pz 101 0.177498 12 C s + 105 0.172409 12 C s 42 -0.165425 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.934018D-01 + MO Center= 2.6D-01, 7.9D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287998 13 O pz 103 -0.190370 12 C py + 117 0.186511 13 O pz 77 -0.180498 9 O pz + 78 -0.180703 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.750980D-01 + MO Center= -5.4D-02, -4.2D-01, 4.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.205624 10 O px 57 0.179651 7 C px + 67 -0.157009 8 O py 69 0.156030 8 O s + 111 0.156695 13 O px 22 0.154096 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680237D-01 + MO Center= 3.0D-01, -5.3D-01, 8.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.207729 8 O px 31 0.170829 4 C py + 111 -0.171324 13 O px 30 -0.164236 4 C px + 22 0.156525 3 C py 51 -0.154995 6 C s + 94 -0.151190 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.472938D-01 + MO Center= -1.6D+00, 2.4D-01, -7.3D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398061 10 O pz 90 0.277497 10 O pz + 95 0.275037 11 C pz 68 0.228783 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361285D-01 + MO Center= 2.6D-01, 4.4D-02, -3.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.210359 1 C px 12 0.210929 2 C px + 39 0.170565 5 C px 57 -0.152088 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.260875D-01 + MO Center= 6.4D-01, -5.9D-01, -5.8D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246607 1 C py 13 0.203442 2 C py + 49 -0.188764 6 C py 12 0.184030 2 C px + 122 0.179182 16 H s 120 -0.154047 15 H s + 39 -0.150634 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.913894D-01 + MO Center= -9.0D-01, -6.8D-02, -4.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.286289 10 O px 66 0.262857 8 O px + 88 0.183966 10 O px 93 -0.183620 11 C px + 85 0.169652 10 O py 70 0.168628 8 O px + + Vector 36 Occ=2.000000D+00 E=-5.858170D-01 + MO Center= 5.3D-01, 2.0D+00, 1.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296494 9 O pz 41 0.275797 5 C pz + 113 0.252028 13 O pz 104 -0.215397 12 C pz + 117 0.189198 13 O pz 81 0.179033 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.768199D-01 + MO Center= 2.9D-01, 1.8D+00, -8.7D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265059 5 C py 41 0.233755 5 C pz + 130 0.231737 20 H s 22 -0.176850 3 C py + 131 0.167803 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.614950D-01 + MO Center= 7.5D-01, 9.0D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.298095 13 O px 39 -0.279848 5 C px + 115 0.213882 13 O px 21 -0.200959 3 C px + 30 0.187118 4 C px 43 -0.170962 5 C px + 3 0.168689 1 C px 128 0.155800 19 H s + 132 -0.150576 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.377668D-01 + MO Center= 6.5D-01, -1.2D+00, -2.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.220813 4 C py 22 -0.202926 3 C py + 4 0.188812 1 C py 13 -0.185263 2 C py + 124 0.161718 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225478D-01 + MO Center= 5.6D-01, -2.5D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.231068 9 O px 30 -0.202604 4 C px + 57 -0.201326 7 C px 3 -0.188501 1 C px + 21 0.184315 3 C px 79 0.163051 9 O px + 12 0.160392 2 C px 39 -0.151701 5 C px + + Vector 41 Occ=2.000000D+00 E=-5.201485D-01 + MO Center= 3.7D-01, -8.1D-01, -1.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217669 13 O pz 86 0.196081 10 O pz + 5 -0.179511 1 C pz 117 0.174208 13 O pz + 32 -0.168853 4 C pz 90 0.160091 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.866894D-01 + MO Center= -1.5D+00, -2.0D-01, 8.8D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395023 8 O pz 86 -0.321835 10 O pz + 72 0.303059 8 O pz 90 -0.281558 10 O pz + 111 -0.166785 13 O px 95 0.156126 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.714581D-01 + MO Center= -5.8D-01, 5.1D-01, 2.9D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.318958 13 O px 75 -0.313587 9 O px + 67 0.293084 8 O py 115 0.271361 13 O px + 79 -0.242657 9 O px 71 0.211130 8 O py + 86 -0.187164 10 O pz 51 0.171908 6 C s + 90 -0.157962 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.637133D-01 + MO Center= -1.3D+00, -3.7D-02, 3.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.358492 8 O py 66 -0.272517 8 O px + 71 0.258851 8 O py 52 -0.246093 6 C px + 75 0.219839 9 O px 89 0.187211 10 O py + 70 -0.185733 8 O px 85 0.186452 10 O py + 48 -0.176918 6 C px 111 -0.170833 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.546024D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526765 9 O py 80 0.380406 9 O py + 114 0.186798 13 O s 117 0.185921 13 O pz + 113 0.180845 13 O pz 40 0.159256 5 C py + 42 -0.152722 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.658790D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321887 6 C pz 54 0.290349 6 C pz + 32 -0.284702 4 C pz 36 -0.235433 4 C pz + 14 -0.213998 2 C pz 5 0.183669 1 C pz + 18 -0.175965 2 C pz 68 -0.171481 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.541986D-01 + MO Center= 8.1D-01, -1.5D+00, -8.9D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296852 3 C pz 59 -0.295295 7 C pz + 27 0.253263 3 C pz 14 -0.241392 2 C pz + 5 0.230043 1 C pz 63 -0.217129 7 C pz + 18 -0.207144 2 C pz 9 0.193697 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.458631D-02 + MO Center= -9.5D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.428098 4 C pz 54 0.381090 6 C pz + 9 -0.310023 1 C pz 63 -0.278757 7 C pz + 72 -0.266699 8 O pz 99 0.267004 11 C pz + 32 0.264954 4 C pz 95 0.265702 11 C pz + 50 0.217520 6 C pz 68 -0.214942 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279006D-01 + MO Center= 7.9D-01, -1.5D+00, -6.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502572 1 C pz 18 0.489016 2 C pz + 27 -0.480308 3 C pz 63 -0.459776 7 C pz + 59 -0.304194 7 C pz 5 0.272418 1 C pz + 14 0.264112 2 C pz 23 -0.255719 3 C pz + 105 0.154118 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.694460D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.581447 12 C px 129 0.532982 19 H s + 133 -0.497074 21 H s 102 0.487651 12 C px + 79 -0.453588 9 O px 75 -0.339033 9 O px + 43 0.313998 5 C px 61 -0.294013 7 C px + 15 0.263417 2 C s 51 -0.247060 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.126037D-01 + MO Center= -2.2D+00, 1.1D+00, -1.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380433 14 H s 87 -0.853479 10 O s + 42 -0.657199 5 C s 129 0.529523 19 H s + 96 0.497653 11 C s 52 0.470084 6 C px + 88 0.453768 10 O px 60 -0.443462 7 C s + 133 0.367189 21 H s 33 -0.348719 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201176D-01 + MO Center= -4.7D-01, -1.1D+00, -1.1D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600500 11 C pz 36 -0.533012 4 C pz + 95 0.430502 11 C pz 27 0.398993 3 C pz + 18 0.370044 2 C pz 72 -0.367185 8 O pz + 54 -0.334432 6 C pz 68 -0.250799 8 O pz + 32 -0.226088 4 C pz 90 -0.218616 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333556D-01 + MO Center= 1.5D+00, -1.7D+00, -8.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.192796 18 H s 33 -0.996005 4 C s + 125 0.956873 17 H s 123 0.914593 16 H s + 24 -0.826604 3 C s 15 -0.613060 2 C s + 42 0.597839 5 C s 121 0.543025 15 H s + 34 -0.500387 4 C px 6 -0.466460 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.557268D-01 + MO Center= 3.8D-01, 3.2D+00, -4.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361147 5 C s 133 -1.373538 21 H s + 131 -0.970781 20 H s 129 -0.922328 19 H s + 119 0.574012 14 H s 105 -0.522947 12 C s + 123 -0.482950 16 H s 16 0.357987 2 C px + 44 0.358815 5 C py 114 0.325547 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.851387D-01 + MO Center= 1.1D+00, -1.2D+00, 3.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.393051 17 H s 123 -1.379302 16 H s + 24 -1.311113 3 C s 15 0.886869 2 C s + 131 0.868846 20 H s 121 0.860166 15 H s + 26 0.658024 3 C py 16 0.630299 2 C px + 17 0.552809 2 C py 7 0.531622 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953331D-01 + MO Center= 5.5D-01, 1.6D+00, -5.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.423372 20 H s 45 -1.033719 5 C pz + 129 -0.865217 19 H s 127 0.859492 18 H s + 33 -0.809561 4 C s 121 -0.788455 15 H s + 6 0.711564 1 C s 133 -0.651407 21 H s + 123 0.569221 16 H s 24 0.520521 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138453D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.958339 18 H s 123 -1.605579 16 H s + 6 1.422658 1 C s 34 -1.395727 4 C px + 16 1.266730 2 C px 33 -0.873773 4 C s + 60 0.766679 7 C s 35 0.605631 4 C py + 26 -0.599021 3 C py 51 -0.596629 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.202989D-01 + MO Center= 2.6D-01, 2.9D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.313974 17 H s 121 -1.168653 15 H s + 26 1.108037 3 C py 43 -1.006475 5 C px + 133 1.003279 21 H s 129 -0.952136 19 H s + 15 0.857904 2 C s 7 -0.841938 1 C px + 131 -0.755527 20 H s 62 0.750815 7 C py + + Vector 59 Occ=0.000000D+00 E= 3.304426D-01 + MO Center= 1.6D-01, 4.7D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.396188 15 H s 129 -1.274076 19 H s + 125 -1.164036 17 H s 43 -1.107917 5 C px + 26 -1.099744 3 C py 133 1.092127 21 H s + 7 1.035930 1 C px 60 0.753057 7 C s + 51 -0.737912 6 C s 52 -0.720212 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.522086D-01 + MO Center= 3.5D-01, 4.6D-01, -1.3D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.750966 12 C s 44 1.082260 5 C py + 15 -0.887525 2 C s 114 -0.887230 13 O s + 121 0.787620 15 H s 131 -0.578420 20 H s + 8 0.525048 1 C py 35 0.517585 4 C py + 60 0.505950 7 C s 9 -0.498724 1 C pz + + Vector 61 Occ=0.000000D+00 E= 3.699715D-01 + MO Center= 3.5D-01, -1.0D+00, -3.3D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.687596 15 H s 8 0.665021 1 C py + 62 0.648461 7 C py 54 -0.622356 6 C pz + 24 0.593412 3 C s 15 -0.582698 2 C s + 114 -0.583119 13 O s 35 0.535199 4 C py + 96 -0.509312 11 C s 18 -0.460115 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.068559D-01 + MO Center= 4.5D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.169249 12 C s 42 -1.997193 5 C s + 44 1.629789 5 C py 107 1.506635 12 C py + 45 -1.010689 5 C pz 33 -0.710180 4 C s + 108 -0.689696 12 C pz 96 0.680996 11 C s + 17 -0.545953 2 C py 16 0.433329 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211935D-01 + MO Center= 4.5D-01, -1.2D+00, -6.8D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.871098 7 C s 33 -1.772110 4 C s + 24 1.672221 3 C s 26 1.279722 3 C py + 34 1.150563 4 C px 96 1.039361 11 C s + 51 -1.027476 6 C s 15 -0.989737 2 C s + 69 -0.987489 8 O s 17 -0.947126 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293981D-01 + MO Center= -8.0D-01, -3.5D-01, 5.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.154108 11 C s 6 1.584612 1 C s + 60 -1.334188 7 C s 52 1.089363 6 C px + 25 0.893569 3 C px 33 -0.861905 4 C s + 87 -0.764375 10 O s 89 0.766345 10 O py + 62 0.725087 7 C py 15 0.687953 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576883D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.859736 11 C s 33 1.701111 4 C s + 6 -1.470187 1 C s 69 -1.343050 8 O s + 25 -1.292963 3 C px 97 -1.055610 11 C px + 34 -1.015268 4 C px 17 0.918374 2 C py + 53 -0.839528 6 C py 78 -0.811422 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848417D-01 + MO Center= 1.9D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.725306 9 O s 108 -1.693614 12 C pz + 60 -1.664843 7 C s 96 1.215233 11 C s + 33 1.123025 4 C s 105 -1.106083 12 C s + 42 -1.049977 5 C s 107 1.033734 12 C py + 8 0.880818 1 C py 16 -0.819548 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.982526D-01 + MO Center= 1.1D+00, -1.4D+00, 8.9D-03, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.593776 3 C s 15 -2.192113 2 C s + 35 1.972257 4 C py 7 -1.591868 1 C px + 17 1.498571 2 C py 52 1.064961 6 C px + 33 1.026620 4 C s 26 0.967199 3 C py + 6 -0.953970 1 C s 97 0.906635 11 C px + + Vector 68 Occ=0.000000D+00 E= 4.997585D-01 + MO Center= 4.0D-02, -4.6D-01, 1.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.102026 6 C py 8 1.941854 1 C py + 15 1.611290 2 C s 60 -1.515518 7 C s + 6 1.497192 1 C s 97 -1.365223 11 C px + 108 1.281792 12 C pz 51 -1.198733 6 C s + 16 -1.107224 2 C px 78 -1.013603 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.389539D-01 + MO Center= 2.8D-01, 2.8D-01, -1.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.557022 7 C s 51 2.215179 6 C s + 17 -1.541212 2 C py 108 1.493679 12 C pz + 98 1.357770 11 C py 6 -1.293765 1 C s + 116 1.144212 13 O py 8 -1.089350 1 C py + 53 -1.045666 6 C py 107 1.050284 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 11 0 5632 5632 + data(b): 2.69e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02800949 y = -0.01955393 z = 0.08470601 + + moments of inertia (a.u.) + ------------------ + 2434.589499456647 54.072275833491 48.311472174348 + 54.072275833491 1562.478435083908 -50.546168214347 + 48.311472174348 -50.546168214347 3626.289774565530 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.46 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.51 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.78 2.00 0.87 2.92 1.09 1.90 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.787040 0.000000 1.253117 + 1 0 1 0 0.253245 0.000000 0.837013 + 1 0 0 1 -0.874094 0.000000 6.184492 + + 2 2 0 0 -53.201122 0.000000 740.758905 + 2 1 1 0 -7.320998 0.000000 -40.569754 + 2 1 0 1 -0.248237 0.000000 -28.609782 + 2 0 2 0 -44.873129 0.000000 1259.554025 + 2 0 1 1 -3.553957 0.000000 13.242412 + 2 0 0 2 -62.307940 0.000000 97.821615 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627839 -4.365779 0.317456 -0.000317 0.000479 -0.000293 + 2 C 3.701740 -1.606041 -0.626783 -0.000020 0.000153 0.000676 + 3 C 1.686234 -5.572078 0.265280 -0.000294 -0.000077 0.000074 + 4 C 3.859536 -4.181909 -0.208371 0.000223 0.000624 -0.000236 + 5 C 0.859947 6.519606 -0.583181 0.000251 0.000190 0.000281 + 6 C -0.827536 -1.770506 -0.100637 0.000721 -0.000750 -0.000909 + 7 C 1.378001 -0.415779 -0.574804 0.000023 -0.001157 0.001226 + 8 O -5.281445 -1.954900 0.444845 0.000027 0.000227 -0.000167 + 9 O 0.965870 3.528728 2.857413 -0.000228 0.000165 -0.000552 + 10 O -3.597361 1.811856 -0.364701 0.000042 0.000678 -0.000101 + 11 C -3.401373 -0.701970 0.027883 -0.000104 -0.000561 0.001258 + 12 C 1.036957 3.989778 0.629354 0.000443 -0.000482 0.002064 + 13 O 1.365043 2.146558 -1.159954 -0.000855 0.000694 -0.002286 + 14 H -5.300233 2.391818 -0.226790 -0.000047 -0.000112 -0.000103 + 15 H -2.324122 -5.403782 0.684825 0.000293 0.000128 -0.000099 + 16 H 5.350324 -0.498742 -1.011084 -0.000011 -0.000148 0.000016 + 17 H 1.795759 -7.567043 0.591293 -0.000012 0.000233 -0.000040 + 18 H 5.667267 -5.095402 -0.251766 -0.000165 0.000148 -0.000007 + 19 H -0.704010 6.529750 -1.898329 0.000147 0.000085 -0.000397 + 20 H 0.592885 7.945973 0.844517 -0.000056 -0.000533 -0.000087 + 21 H 2.564384 6.904576 -1.646189 -0.000060 0.000017 -0.000316 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.35 | + ---------------------------------------- + | WALL | 0.09 | 15.34 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -644.67562533 -7.2D-05 0.00082 0.00024 0.01839 0.04588 599.2 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38122 -0.00026 + 2 Stretch 1 6 1.39507 -0.00082 + 3 Stretch 1 15 1.07017 -0.00033 + 4 Stretch 2 4 1.38348 -0.00081 + 5 Stretch 2 7 1.38187 -0.00042 + 6 Stretch 2 16 1.07041 -0.00009 + 7 Stretch 3 4 1.38803 0.00007 + 8 Stretch 3 17 1.07126 -0.00024 + 9 Stretch 4 18 1.07206 -0.00021 + 10 Stretch 5 12 1.48751 -0.00001 + 11 Stretch 5 19 1.08135 0.00014 + 12 Stretch 5 20 1.07726 -0.00043 + 13 Stretch 5 21 1.08233 0.00012 + 14 Stretch 6 7 1.39250 -0.00052 + 15 Stretch 6 11 1.47629 0.00021 + 16 Stretch 7 13 1.39085 0.00042 + 17 Stretch 8 11 1.21577 -0.00018 + 18 Stretch 9 12 1.20460 -0.00057 + 19 Stretch 10 11 1.35037 0.00059 + 20 Stretch 10 14 0.95474 0.00000 + 21 Stretch 12 13 1.37043 0.00022 + 22 Bend 1 3 4 119.55389 -0.00007 + 23 Bend 1 3 17 120.01243 0.00004 + 24 Bend 1 6 7 118.15752 0.00009 + 25 Bend 1 6 11 116.08054 0.00006 + 26 Bend 2 4 3 120.07093 -0.00010 + 27 Bend 2 4 18 119.64948 0.00002 + 28 Bend 2 7 6 120.98148 0.00029 + 29 Bend 2 7 13 116.37935 -0.00029 + 30 Bend 3 1 6 121.26199 -0.00011 + 31 Bend 3 1 15 120.66754 0.00003 + 32 Bend 3 4 18 120.27958 0.00008 + 33 Bend 4 2 7 119.97407 -0.00010 + 34 Bend 4 2 16 121.37001 -0.00001 + 35 Bend 4 3 17 120.43364 0.00004 + 36 Bend 5 12 9 127.05026 0.00016 + 37 Bend 5 12 13 110.51770 -0.00042 + 38 Bend 6 1 15 118.07040 0.00008 + 39 Bend 6 7 13 122.53943 0.00000 + 40 Bend 6 11 8 123.67355 0.00014 + 41 Bend 6 11 10 116.17297 -0.00006 + 42 Bend 7 2 16 118.65358 0.00011 + 43 Bend 7 6 11 125.75936 -0.00015 + 44 Bend 7 13 12 122.72945 -0.00080 + 45 Bend 8 11 10 120.15233 -0.00008 + 46 Bend 9 12 13 122.41592 0.00026 + 47 Bend 11 10 14 112.17226 -0.00009 + 48 Bend 12 5 19 109.28581 0.00016 + 49 Bend 12 5 20 109.65340 -0.00024 + 50 Bend 12 5 21 109.94440 0.00010 + 51 Bend 19 5 20 110.33344 0.00007 + 52 Bend 19 5 21 107.59996 -0.00019 + 53 Bend 20 5 21 109.99519 0.00012 + 54 Torsion 1 3 4 2 -0.05663 -0.00003 + 55 Torsion 1 3 4 18 179.92869 -0.00002 + 56 Torsion 1 6 7 2 -0.09019 -0.00012 + 57 Torsion 1 6 7 13 176.14607 -0.00017 + 58 Torsion 1 6 11 8 -0.68587 -0.00011 + 59 Torsion 1 6 11 10 179.70417 0.00001 + 60 Torsion 2 4 3 17 -179.98172 -0.00000 + 61 Torsion 2 7 6 11 179.29992 -0.00023 + 62 Torsion 2 7 13 12 -106.23277 0.00005 + 63 Torsion 3 1 6 7 -0.00990 0.00006 + 64 Torsion 3 1 6 11 -179.45888 0.00016 + 65 Torsion 3 4 2 7 -0.04176 -0.00003 + 66 Torsion 3 4 2 16 -179.47705 0.00006 + 67 Torsion 4 2 7 6 0.11663 0.00011 + 68 Torsion 4 2 7 13 -176.34196 0.00014 + 69 Torsion 4 3 1 6 0.08269 0.00002 + 70 Torsion 4 3 1 15 -179.81930 0.00006 + 71 Torsion 5 12 13 7 -174.48595 -0.00032 + 72 Torsion 6 1 3 17 -179.99190 -0.00002 + 73 Torsion 6 7 2 16 179.56717 0.00003 + 74 Torsion 6 7 13 12 77.36885 0.00007 + 75 Torsion 6 11 10 14 -178.92884 -0.00011 + 76 Torsion 7 2 4 18 179.97283 -0.00004 + 77 Torsion 7 6 1 15 179.89456 0.00002 + 78 Torsion 7 6 11 8 179.91281 -0.00001 + 79 Torsion 7 6 11 10 0.30285 0.00011 + 80 Torsion 7 13 12 9 6.87970 -0.00033 + 81 Torsion 8 11 10 14 1.44655 0.00000 + 82 Torsion 9 12 5 19 -122.79638 -0.00007 + 83 Torsion 9 12 5 20 -1.73991 -0.00004 + 84 Torsion 9 12 5 21 119.31463 0.00002 + 85 Torsion 11 6 1 15 0.44558 0.00012 + 86 Torsion 11 6 7 13 -4.46382 -0.00027 + 87 Torsion 13 7 2 16 3.10859 0.00006 + 88 Torsion 13 12 5 19 58.64812 -0.00008 + 89 Torsion 13 12 5 20 179.70459 -0.00005 + 90 Torsion 13 12 5 21 -59.24087 0.00001 + 91 Torsion 15 1 3 17 0.10612 0.00003 + 92 Torsion 16 2 4 18 0.53754 0.00004 + 93 Torsion 17 3 4 18 0.00359 0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 599.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 599.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.236D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755051772 3.57D-02 4.35D-03 285.9 + 2 -644.6756643345 1.05D-03 4.38D-04 287.6 + 3 -644.6756646075 5.11D-06 1.16D-06 290.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675664607538 + One-electron energy = -2441.390256893736 + Two-electron energy = 1010.416645033513 + Nuclear repulsion energy = 786.297947252685 + + Time for solution = 13.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6241 + 2 -20.6201 + 3 -20.5705 + 4 -20.5692 + 5 -11.4236 + 6 -11.4149 + 7 -11.3411 + 8 -11.2774 + 9 -11.2688 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2454 + 14 -1.4980 + 15 -1.4872 + 16 -1.3914 + 17 -1.3825 + 18 -1.1916 + 19 -1.0733 + 20 -1.0644 + 21 -1.0222 + 22 -0.9254 + 23 -0.8772 + 24 -0.8369 + 25 -0.8042 + 26 -0.7347 + 27 -0.7184 + 28 -0.6995 + 29 -0.6934 + 30 -0.6751 + 31 -0.6680 + 32 -0.6477 + 33 -0.6362 + 34 -0.6259 + 35 -0.5915 + 36 -0.5855 + 37 -0.5767 + 38 -0.5618 + 39 -0.5379 + 40 -0.5226 + 41 -0.5199 + 42 -0.4869 + 43 -0.4715 + 44 -0.4639 + 45 -0.4546 + 46 -0.3658 + 47 -0.3540 + 48 0.0744 + 49 0.1279 + 50 0.1694 + 51 0.2122 + 52 0.2200 + 53 0.2333 + 54 0.2561 + 55 0.2852 + 56 0.2953 + 57 0.3138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.497959D+00 + MO Center= -1.4D+00, 4.8D-01, 4.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327778 10 O s 83 0.290241 10 O s + 114 0.220925 13 O s 92 0.209785 11 C s + 65 0.204865 8 O s 69 0.199633 8 O s + 110 0.171868 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487235D+00 + MO Center= -1.2D-01, 1.1D+00, 1.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339756 13 O s 110 0.282384 13 O s + 78 0.217798 9 O s 74 0.211147 9 O s + 101 0.202611 12 C s 87 -0.191156 10 O s + 83 -0.167313 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391423D+00 + MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.373561 13 O s 78 -0.370188 9 O s + 74 -0.351670 9 O s 110 0.273102 13 O s + 104 -0.212265 12 C pz 73 0.160968 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382547D+00 + MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394492 8 O s 87 -0.381055 10 O s + 65 0.343527 8 O s 83 -0.301318 10 O s + 94 -0.181273 11 C py 64 -0.159446 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191616D+00 + MO Center= 6.6D-01, -1.4D+00, -7.9D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202276 6 C s 2 0.183114 1 C s + 56 0.176232 7 C s 11 0.170729 2 C s + 29 0.170309 4 C s 20 0.169189 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073291D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.237102 4 C s 47 0.238008 6 C s + 33 -0.159993 4 C s 51 0.157271 6 C s + 20 -0.155772 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064438D+00 + MO Center= 5.8D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.199916 1 C s 11 -0.186695 2 C s + 38 0.183519 5 C s 42 0.176315 5 C s + 56 -0.163544 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022224D+00 + MO Center= 6.1D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268647 5 C s 42 0.267280 5 C s + 20 -0.172520 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.254190D-01 + MO Center= -2.4D-01, -6.2D-01, -9.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219414 11 C s 29 0.188936 4 C s + 85 -0.161737 10 O py 33 0.159508 4 C s + 84 0.154097 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.772434D-01 + MO Center= 5.7D-01, -3.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243268 13 O py 20 -0.170901 3 C s + 116 0.152732 13 O py 49 -0.151103 6 C py + 11 0.150277 2 C s + + Vector 24 Occ=2.000000D+00 E=-8.368521D-01 + MO Center= -7.1D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.214619 7 C px 85 -0.207594 10 O py + 48 -0.159160 6 C px 92 0.156930 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.041506D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.189409 13 O py 58 -0.180978 7 C py + 85 -0.179214 10 O py 94 0.163398 11 C py + 101 0.155391 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346863D-01 + MO Center= -3.7D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206733 11 C py 85 -0.197990 10 O py + 13 -0.170371 2 C py 22 0.166210 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.184044D-01 + MO Center= -8.0D-01, -3.3D-01, 2.1D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271409 8 O s 84 0.238084 10 O px + 111 -0.183529 13 O px 66 -0.167800 8 O px + 67 -0.159362 8 O py 88 0.152519 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995094D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242410 9 O py 103 0.224376 12 C py + 78 -0.212302 9 O s 77 -0.205816 9 O pz + 41 0.182971 5 C pz 101 0.178121 12 C s + 105 0.172469 12 C s 42 -0.164296 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.933520D-01 + MO Center= 2.8D-01, 7.9D-01, 2.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288897 13 O pz 103 -0.191779 12 C py + 117 0.186979 13 O pz 77 -0.178577 9 O pz + 78 -0.178368 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751327D-01 + MO Center= -3.6D-02, -4.1D-01, 4.7D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203958 10 O px 57 0.179568 7 C px + 111 0.157723 13 O px 67 -0.155296 8 O py + 69 0.154547 8 O s 22 0.153571 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.679875D-01 + MO Center= 3.0D-01, -5.3D-01, 8.1D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.207978 8 O px 31 0.171124 4 C py + 111 -0.171356 13 O px 30 -0.163225 4 C px + 22 0.157193 3 C py 51 -0.155066 6 C s + 94 -0.150416 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.476581D-01 + MO Center= -1.6D+00, 2.4D-01, -9.9D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399714 10 O pz 90 0.278662 10 O pz + 95 0.275129 11 C pz 68 0.229682 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362198D-01 + MO Center= 2.7D-01, 5.7D-02, -3.7D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.209175 1 C px 12 0.209558 2 C px + 39 0.171714 5 C px 57 -0.152524 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.259479D-01 + MO Center= 6.4D-01, -6.0D-01, -6.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.246106 1 C py 13 0.202177 2 C py + 49 -0.187979 6 C py 12 0.186541 2 C px + 122 0.179810 16 H s 120 -0.154844 15 H s + 39 -0.151131 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.915075D-01 + MO Center= -9.0D-01, -5.3D-02, -5.4D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287234 10 O px 66 0.263134 8 O px + 88 0.184881 10 O px 93 -0.184456 11 C px + 70 0.168808 8 O px 85 0.169501 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.855430D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297960 9 O pz 41 0.273036 5 C pz + 113 0.254233 13 O pz 104 -0.216914 12 C pz + 117 0.190822 13 O pz 81 0.179998 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766887D-01 + MO Center= 2.9D-01, 1.8D+00, -8.5D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.265785 5 C py 41 0.236285 5 C pz + 130 0.233982 20 H s 22 -0.175788 3 C py + 131 0.169748 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.617743D-01 + MO Center= 7.5D-01, 9.1D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.299545 13 O px 39 -0.280390 5 C px + 115 0.214973 13 O px 21 -0.200649 3 C px + 30 0.186029 4 C px 43 -0.171406 5 C px + 3 0.168476 1 C px 128 0.157393 19 H s + 132 -0.150284 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.378652D-01 + MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.220975 4 C py 22 -0.203032 3 C py + 4 0.188247 1 C py 13 -0.185781 2 C py + 124 0.161667 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225985D-01 + MO Center= 5.6D-01, -2.9D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.229909 9 O px 30 -0.204712 4 C px + 57 -0.202499 7 C px 3 -0.189809 1 C px + 21 0.188032 3 C px 12 0.162429 2 C px + 79 0.162465 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.199174D-01 + MO Center= 3.7D-01, -7.8D-01, -9.9D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217949 13 O pz 86 0.197857 10 O pz + 5 -0.179644 1 C pz 117 0.174189 13 O pz + 32 -0.168980 4 C pz 90 0.161502 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.868856D-01 + MO Center= -1.5D+00, -2.0D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395538 8 O pz 86 -0.321821 10 O pz + 72 0.303408 8 O pz 90 -0.281635 10 O pz + 111 -0.164959 13 O px 95 0.156533 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.714934D-01 + MO Center= -5.8D-01, 5.0D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.317105 13 O px 75 -0.312035 9 O px + 67 0.296348 8 O py 115 0.269656 13 O px + 79 -0.241471 9 O px 71 0.213472 8 O py + 86 -0.184287 10 O pz 51 0.173775 6 C s + 90 -0.155727 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639030D-01 + MO Center= -1.2D+00, -2.9D-02, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.357175 8 O py 66 -0.270985 8 O px + 71 0.257846 8 O py 52 -0.245931 6 C px + 75 0.223398 9 O px 89 0.186200 10 O py + 70 -0.184626 8 O px 85 0.185338 10 O py + 48 -0.176650 6 C px 111 -0.172908 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545618D-01 + MO Center= 3.3D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527618 9 O py 80 0.381088 9 O py + 114 0.186658 13 O s 117 0.185937 13 O pz + 113 0.180871 13 O pz 40 0.158648 5 C py + 42 -0.152843 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657718D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322297 6 C pz 54 0.290979 6 C pz + 32 -0.284671 4 C pz 36 -0.235498 4 C pz + 14 -0.212879 2 C pz 5 0.182595 1 C pz + 18 -0.175100 2 C pz 68 -0.171725 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.540221D-01 + MO Center= 8.1D-01, -1.5D+00, -8.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296143 3 C pz 59 -0.294714 7 C pz + 27 0.252806 3 C pz 14 -0.242534 2 C pz + 5 0.230578 1 C pz 63 -0.216786 7 C pz + 18 -0.208245 2 C pz 9 0.194182 1 C pz + + Vector 48 Occ=0.000000D+00 E= 7.439241D-02 + MO Center= -9.3D-02, -1.2D+00, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427518 4 C pz 54 0.380772 6 C pz + 9 -0.310542 1 C pz 63 -0.278134 7 C pz + 72 -0.266856 8 O pz 99 0.267162 11 C pz + 32 0.264851 4 C pz 95 0.265998 11 C pz + 50 0.217310 6 C pz 68 -0.215048 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279169D-01 + MO Center= 7.9D-01, -1.5D+00, -6.3D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502638 1 C pz 18 0.488923 2 C pz + 27 -0.480254 3 C pz 63 -0.459971 7 C pz + 59 -0.304448 7 C pz 5 0.272246 1 C pz + 14 0.264096 2 C pz 23 -0.255572 3 C pz + 105 0.152291 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.694312D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.580120 12 C px 129 0.531285 19 H s + 133 -0.497421 21 H s 102 0.487679 12 C px + 79 -0.452844 9 O px 75 -0.338727 9 O px + 43 0.313654 5 C px 61 -0.292609 7 C px + 15 0.263864 2 C s 51 -0.248589 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.121628D-01 + MO Center= -2.2D+00, 1.1D+00, -1.7D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.383308 14 H s 87 -0.854566 10 O s + 42 -0.660863 5 C s 129 0.538210 19 H s + 96 0.495536 11 C s 52 0.470206 6 C px + 88 0.454321 10 O px 60 -0.439513 7 C s + 133 0.363457 21 H s 33 -0.340718 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200101D-01 + MO Center= -4.7D-01, -1.1D+00, -1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601066 11 C pz 36 -0.532345 4 C pz + 95 0.430592 11 C pz 27 0.398034 3 C pz + 18 0.371226 2 C pz 72 -0.367138 8 O pz + 54 -0.334918 6 C pz 68 -0.250804 8 O pz + 32 -0.225992 4 C pz 90 -0.219147 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333121D-01 + MO Center= 1.5D+00, -1.8D+00, -8.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.194859 18 H s 33 -0.998215 4 C s + 125 0.960772 17 H s 123 0.913417 16 H s + 24 -0.830161 3 C s 15 -0.610740 2 C s + 42 0.599903 5 C s 121 0.546656 15 H s + 34 -0.500060 4 C px 6 -0.465565 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.561029D-01 + MO Center= 3.7D-01, 3.2D+00, -4.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361063 5 C s 133 -1.371015 21 H s + 131 -0.981969 20 H s 129 -0.913830 19 H s + 119 0.576506 14 H s 105 -0.521553 12 C s + 123 -0.475124 16 H s 44 0.364126 5 C py + 16 0.350979 2 C px 114 0.325229 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.851603D-01 + MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.390927 17 H s 123 -1.372411 16 H s + 24 -1.305585 3 C s 15 0.882968 2 C s + 131 0.870910 20 H s 121 0.857057 15 H s + 26 0.658617 3 C py 16 0.626416 2 C px + 17 0.550007 2 C py 7 0.528356 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.952641D-01 + MO Center= 5.5D-01, 1.6D+00, -5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411666 20 H s 45 -1.028696 5 C pz + 129 -0.861458 19 H s 127 0.856559 18 H s + 33 -0.808344 4 C s 121 -0.791178 15 H s + 6 0.712763 1 C s 133 -0.659315 21 H s + 123 0.583691 16 H s 24 0.530477 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138390D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.947781 18 H s 123 -1.612004 16 H s + 6 1.427638 1 C s 34 -1.382018 4 C px + 16 1.254397 2 C px 33 -0.876144 4 C s + 60 0.751666 7 C s 35 0.602018 4 C py + 51 -0.591714 6 C s 26 -0.572402 3 C py + + Vector 58 Occ=0.000000D+00 E= 3.203095D-01 + MO Center= 2.8D-01, 2.4D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.333341 17 H s 121 -1.161912 15 H s + 26 1.135584 3 C py 43 -1.002792 5 C px + 133 0.986707 21 H s 129 -0.956922 19 H s + 7 -0.852696 1 C px 15 0.834791 2 C s + 62 0.776530 7 C py 131 -0.741872 20 H s + + Vector 59 Occ=0.000000D+00 E= 3.305149D-01 + MO Center= 1.3D-01, 5.2D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.389781 15 H s 129 -1.294044 19 H s + 125 -1.147443 17 H s 43 -1.120095 5 C px + 133 1.098363 21 H s 26 -1.081569 3 C py + 7 1.027562 1 C px 60 0.746204 7 C s + 51 -0.725242 6 C s 52 -0.712872 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.518386D-01 + MO Center= 3.5D-01, 4.5D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.740434 12 C s 44 1.077189 5 C py + 15 -0.889209 2 C s 114 -0.879971 13 O s + 121 0.794675 15 H s 131 -0.580446 20 H s + 8 0.526495 1 C py 35 0.519430 4 C py + 9 -0.499484 1 C pz 60 0.500607 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.703149D-01 + MO Center= 3.6D-01, -9.9D-01, -3.2D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.679184 15 H s 8 0.660927 1 C py + 62 0.647613 7 C py 54 -0.625682 6 C pz + 24 0.596438 3 C s 114 -0.587338 13 O s + 15 -0.581428 2 C s 35 0.534775 4 C py + 96 -0.504703 11 C s 18 -0.461150 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.066175D-01 + MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.169329 12 C s 42 -2.001941 5 C s + 44 1.630517 5 C py 107 1.502922 12 C py + 45 -1.007327 5 C pz 33 -0.711311 4 C s + 108 -0.703199 12 C pz 96 0.664298 11 C s + 17 -0.547852 2 C py 16 0.443748 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.210985D-01 + MO Center= 4.4D-01, -1.2D+00, -7.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.863170 7 C s 33 -1.762294 4 C s + 24 1.667468 3 C s 26 1.272993 3 C py + 34 1.144586 4 C px 96 1.056512 11 C s + 51 -1.020572 6 C s 15 -0.991888 2 C s + 69 -0.992804 8 O s 17 -0.940684 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293964D-01 + MO Center= -7.9D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.150115 11 C s 6 1.590225 1 C s + 60 -1.336957 7 C s 52 1.087856 6 C px + 25 0.896056 3 C px 33 -0.868495 4 C s + 87 -0.765401 10 O s 89 0.765086 10 O py + 62 0.724289 7 C py 15 0.703311 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576415D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.869459 11 C s 33 1.703827 4 C s + 6 -1.468257 1 C s 69 -1.341727 8 O s + 25 -1.293801 3 C px 97 -1.053977 11 C px + 34 -1.021801 4 C px 17 0.915386 2 C py + 53 -0.846534 6 C py 78 -0.805978 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.846916D-01 + MO Center= 2.0D-01, 7.4D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.731330 9 O s 108 -1.704351 12 C pz + 60 -1.667100 7 C s 96 1.214174 11 C s + 33 1.123427 4 C s 105 -1.104825 12 C s + 42 -1.054517 5 C s 107 1.032293 12 C py + 8 0.873165 1 C py 16 -0.808916 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.982650D-01 + MO Center= 1.1D+00, -1.3D+00, 2.6D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.625277 3 C s 15 -2.070814 2 C s + 35 1.912896 4 C py 7 -1.595388 1 C px + 17 1.487214 2 C py 52 1.006476 6 C px + 33 0.992632 4 C s 26 0.977307 3 C py + 108 0.964973 12 C pz 60 -0.917751 7 C s + + Vector 68 Occ=0.000000D+00 E= 4.993622D-01 + MO Center= 5.4D-02, -5.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.079589 6 C py 8 1.914042 1 C py + 15 1.756391 2 C s 6 1.540910 1 C s + 60 -1.442013 7 C s 97 -1.434874 11 C px + 108 1.206526 12 C pz 51 -1.175844 6 C s + 16 -1.123622 2 C px 78 -0.952670 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.390168D-01 + MO Center= 2.8D-01, 2.7D-01, -3.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.563285 7 C s 51 2.231168 6 C s + 17 -1.548422 2 C py 108 1.475360 12 C pz + 98 1.359950 11 C py 6 -1.291980 1 C s + 116 1.144210 13 O py 8 -1.100571 1 C py + 53 -1.048308 6 C py 107 1.052918 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268435456 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 512 11 0 5621 5621 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02191770 y = -0.01750208 z = 0.08459311 + + moments of inertia (a.u.) + ------------------ + 2436.609408870941 56.726594095138 45.524409522682 + 56.726594095138 1561.495928011524 -52.063464533717 + 45.524409522682 -52.063464533717 3626.874396628494 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.770894 0.000000 1.763461 + 1 0 1 0 0.250456 0.000000 1.010008 + 1 0 0 1 -0.872865 0.000000 6.174295 + + 2 2 0 0 -53.249865 0.000000 740.009834 + 2 1 1 0 -7.387837 0.000000 -42.251288 + 2 1 0 1 -0.311371 0.000000 -27.154020 + 2 0 2 0 -44.847997 0.000000 1260.506331 + 2 0 1 1 -3.579972 0.000000 14.038600 + 2 0 0 2 -62.318839 0.000000 97.925755 + + + Parallel integral file used 512 records with 0 large values + + Line search: + step= 1.00 grad=-5.5D-05 hess= 1.5D-05 energy= -644.675665 mode=downhill + new step= 1.79 predicted energy= -644.675674 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33256613 -2.30579869 0.17153988 + 2 C 6.0000 1.96595614 -0.85863198 -0.33335356 + 3 C 6.0000 0.88841759 -2.95196059 0.14228244 + 4 C 6.0000 2.04220181 -2.22344230 -0.11192642 + 5 C 6.0000 0.43476517 3.44820071 -0.30832253 + 6 C 6.0000 -0.43171753 -0.93100602 -0.05132451 + 7 C 6.0000 0.74021367 -0.22049256 -0.30151888 + 8 O 8.0000 -2.79022609 -1.02390878 0.22096104 + 9 O 8.0000 0.53343535 1.87378592 1.51847491 + 10 O 8.0000 -1.89022048 0.96721452 -0.19835720 + 11 C 6.0000 -1.79217063 -0.36294189 0.00814263 + 12 C 6.0000 0.55495159 2.11419892 0.33762310 + 13 O 8.0000 0.74124077 1.13627239 -0.60522092 + 14 H 1.0000 -2.79060391 1.27722738 -0.12418762 + 15 H 1.0000 -1.23319297 -2.85138813 0.36512580 + 16 H 1.0000 2.84155142 -0.27737471 -0.53605409 + 17 H 1.0000 0.93990651 -4.00838234 0.31413623 + 18 H 1.0000 2.99597285 -2.71297515 -0.13628133 + 19 H 1.0000 -0.40129373 3.43755383 -0.99284153 + 20 H 1.0000 0.28977918 4.20518055 0.44572289 + 21 H 1.0000 1.32920752 3.66289783 -0.87753609 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.2337367258 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.1646307081 1.1497189914 6.1676874069 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 660.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 660.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.999D+06 #integrals = 2.236D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6755745875 2.82D-02 3.29D-03 300.6 + 2 -644.6756741037 8.53D-04 3.44D-04 302.2 + 3 -644.6756742751 4.07D-06 9.19D-07 305.2 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675674275062 + One-electron energy = -2441.259014114657 + Two-electron energy = 1010.349603113792 + Nuclear repulsion energy = 786.233736725803 + + Time for solution = 14.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6199 + 3 -20.5706 + 4 -20.5692 + 5 -11.4237 + 6 -11.4150 + 7 -11.3413 + 8 -11.2775 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2454 + 14 -1.4981 + 15 -1.4871 + 16 -1.3912 + 17 -1.3828 + 18 -1.1914 + 19 -1.0733 + 20 -1.0644 + 21 -1.0223 + 22 -0.9256 + 23 -0.8772 + 24 -0.8369 + 25 -0.8042 + 26 -0.7346 + 27 -0.7186 + 28 -0.6994 + 29 -0.6933 + 30 -0.6752 + 31 -0.6680 + 32 -0.6479 + 33 -0.6363 + 34 -0.6258 + 35 -0.5916 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5379 + 40 -0.5226 + 41 -0.5197 + 42 -0.4870 + 43 -0.4715 + 44 -0.4641 + 45 -0.4545 + 46 -0.3657 + 47 -0.3539 + 48 0.0742 + 49 0.1279 + 50 0.1694 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2564 + 55 0.2852 + 56 0.2952 + 57 0.3138 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498149D+00 + MO Center= -1.5D+00, 4.6D-01, -1.5D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.332607 10 O s 83 0.294384 10 O s + 92 0.212610 11 C s 114 0.213088 13 O s + 65 0.207489 8 O s 69 0.201968 8 O s + 110 0.165353 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487140D+00 + MO Center= -5.6D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.344823 13 O s 110 0.286324 13 O s + 78 0.220543 9 O s 74 0.213748 9 O s + 101 0.205104 12 C s 87 -0.183856 10 O s + 83 -0.160823 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391228D+00 + MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.373079 13 O s 78 -0.370038 9 O s + 74 -0.351432 9 O s 110 0.272781 13 O s + 104 -0.211925 12 C pz 73 0.160860 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382771D+00 + MO Center= -2.3D+00, -1.6D-01, 3.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394491 8 O s 87 -0.380351 10 O s + 65 0.343568 8 O s 83 -0.300637 10 O s + 94 -0.181035 11 C py 64 -0.159463 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191427D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202298 6 C s 2 0.183097 1 C s + 56 0.176210 7 C s 11 0.170625 2 C s + 29 0.170269 4 C s 20 0.169219 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073250D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236832 4 C s 47 0.237530 6 C s + 33 -0.159807 4 C s 20 -0.156626 3 C s + 51 0.156907 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064396D+00 + MO Center= 5.8D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.199734 1 C s 11 -0.186956 2 C s + 38 0.183614 5 C s 42 0.176405 5 C s + 56 -0.162794 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022256D+00 + MO Center= 6.1D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268357 5 C s 42 0.266928 5 C s + 20 -0.172573 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.255743D-01 + MO Center= -2.4D-01, -6.2D-01, -9.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219452 11 C s 29 0.188908 4 C s + 85 -0.162357 10 O py 33 0.159501 4 C s + 84 0.154000 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.772197D-01 + MO Center= 5.7D-01, -3.3D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243543 13 O py 20 -0.170842 3 C s + 116 0.153038 13 O py 11 0.150239 2 C s + 49 -0.150711 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.369478D-01 + MO Center= -6.5D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215153 7 C px 85 -0.207829 10 O py + 48 -0.159024 6 C px 92 0.156562 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.041723D-01 + MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.189236 13 O py 58 -0.181304 7 C py + 85 -0.179657 10 O py 94 0.163934 11 C py + 101 0.155171 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346171D-01 + MO Center= -3.4D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206713 11 C py 85 -0.198532 10 O py + 13 -0.170331 2 C py 22 0.166494 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.185719D-01 + MO Center= -8.1D-01, -3.2D-01, -7.8D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.272227 8 O s 84 0.239969 10 O px + 111 -0.183270 13 O px 66 -0.168623 8 O px + 67 -0.159564 8 O py 88 0.153823 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994197D-01 + MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.240771 9 O py 103 0.222995 12 C py + 78 -0.213375 9 O s 77 -0.207305 9 O pz + 41 0.182672 5 C pz 101 0.178636 12 C s + 105 0.172489 12 C s 42 -0.163312 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.933104D-01 + MO Center= 2.9D-01, 7.9D-01, 2.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289611 13 O pz 103 -0.193010 12 C py + 117 0.187342 13 O pz 77 -0.176854 9 O pz + 78 -0.176337 9 O s 42 0.150434 5 C s + + Vector 30 Occ=2.000000D+00 E=-6.751594D-01 + MO Center= -2.1D-02, -4.0D-01, 5.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.202639 10 O px 57 0.179493 7 C px + 111 0.158503 13 O px 67 -0.153950 8 O py + 22 0.153149 3 C py 69 0.153380 8 O s + + Vector 31 Occ=2.000000D+00 E=-6.679628D-01 + MO Center= 3.0D-01, -5.3D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208164 8 O px 31 0.171339 4 C py + 111 -0.171376 13 O px 30 -0.162418 4 C px + 22 0.157702 3 C py 51 -0.155103 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479465D-01 + MO Center= -1.6D+00, 2.5D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400955 10 O pz 90 0.279539 10 O pz + 95 0.275166 11 C pz 68 0.230337 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362945D-01 + MO Center= 2.8D-01, 6.6D-02, -3.7D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208231 1 C px 12 0.208457 2 C px + 39 0.172525 5 C px 57 -0.152841 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258405D-01 + MO Center= 6.4D-01, -6.1D-01, -6.2D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245694 1 C py 13 0.201170 2 C py + 12 0.188483 2 C px 49 -0.187356 6 C py + 122 0.180288 16 H s 120 -0.155451 15 H s + 39 -0.151488 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.915988D-01 + MO Center= -9.0D-01, -4.1D-02, -5.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287923 10 O px 66 0.263306 8 O px + 88 0.185565 10 O px 93 -0.185071 11 C px + 70 0.168921 8 O px 85 0.169362 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853281D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.299032 9 O pz 41 0.270767 5 C pz + 113 0.255958 13 O pz 104 -0.218083 12 C pz + 117 0.192090 13 O pz 81 0.180707 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.765826D-01 + MO Center= 2.9D-01, 1.8D+00, -8.4D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266130 5 C py 41 0.238303 5 C pz + 130 0.235681 20 H s 22 -0.174854 3 C py + 131 0.171241 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619902D-01 + MO Center= 7.4D-01, 9.1D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300663 13 O px 39 -0.280629 5 C px + 115 0.215819 13 O px 21 -0.200392 3 C px + 30 0.185128 4 C px 43 -0.171650 5 C px + 3 0.168335 1 C px 128 0.158653 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.379459D-01 + MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221100 4 C py 22 -0.203123 3 C py + 4 0.187797 1 C py 13 -0.186189 2 C py + 124 0.161626 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.226469D-01 + MO Center= 5.7D-01, -3.2D-01, 1.1D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.228574 9 O px 30 -0.205928 4 C px + 57 -0.202974 7 C px 3 -0.190485 1 C px + 21 0.190314 3 C px 12 0.163575 2 C px + 79 0.161675 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197284D-01 + MO Center= 3.7D-01, -7.6D-01, -9.7D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217899 13 O pz 86 0.198924 10 O pz + 5 -0.179383 1 C pz 117 0.173989 13 O pz + 32 -0.168691 4 C pz 90 0.162370 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.870406D-01 + MO Center= -1.5D+00, -2.0D-01, 8.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.395904 8 O pz 86 -0.321763 10 O pz + 72 0.303653 8 O pz 90 -0.281655 10 O pz + 111 -0.163546 13 O px 95 0.156839 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715231D-01 + MO Center= -5.9D-01, 4.9D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.315572 13 O px 75 -0.310736 9 O px + 67 0.298939 8 O py 115 0.268237 13 O px + 79 -0.240469 9 O px 71 0.215330 8 O py + 86 -0.182041 10 O pz 51 0.175267 6 C s + 90 -0.153985 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640538D-01 + MO Center= -1.2D+00, -2.2D-02, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356055 8 O py 66 -0.269731 8 O px + 71 0.256995 8 O py 52 -0.245780 6 C px + 75 0.226169 9 O px 89 0.185364 10 O py + 70 -0.183721 8 O px 85 0.184419 10 O py + 48 -0.176421 6 C px 111 -0.174565 13 O px + + Vector 45 Occ=2.000000D+00 E=-4.545302D-01 + MO Center= 3.4D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.528240 9 O py 80 0.381595 9 O py + 114 0.186525 13 O s 117 0.185914 13 O pz + 113 0.180856 13 O pz 40 0.158144 5 C py + 42 -0.152940 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656897D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322610 6 C pz 54 0.291472 6 C pz + 32 -0.284634 4 C pz 36 -0.235538 4 C pz + 14 -0.212020 2 C pz 5 0.181777 1 C pz + 18 -0.174441 2 C pz 68 -0.171913 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538820D-01 + MO Center= 8.1D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295590 3 C pz 59 -0.294257 7 C pz + 27 0.252452 3 C pz 14 -0.243411 2 C pz + 5 0.230972 1 C pz 63 -0.216518 7 C pz + 18 -0.209093 2 C pz 9 0.194544 1 C pz + 113 0.150434 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.423726D-02 + MO Center= -9.1D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.427067 4 C pz 54 0.380511 6 C pz + 9 -0.310962 1 C pz 63 -0.277642 7 C pz + 72 -0.266969 8 O pz 95 0.266221 11 C pz + 99 0.267275 11 C pz 32 0.264774 4 C pz + 50 0.217143 6 C pz 68 -0.215125 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279274D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502681 1 C pz 18 0.488844 2 C pz + 27 -0.480209 3 C pz 63 -0.460134 7 C pz + 59 -0.304654 7 C pz 5 0.272107 1 C pz + 14 0.264077 2 C pz 23 -0.255457 3 C pz + 105 0.150838 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.694082D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.578995 12 C px 129 0.529877 19 H s + 133 -0.497598 21 H s 102 0.487650 12 C px + 79 -0.452234 9 O px 75 -0.338467 9 O px + 43 0.313272 5 C px 61 -0.291415 7 C px + 15 0.264079 2 C s 51 -0.249758 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.118124D-01 + MO Center= -2.2D+00, 1.2D+00, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385349 14 H s 87 -0.855258 10 O s + 42 -0.663487 5 C s 129 0.544643 19 H s + 96 0.493788 11 C s 52 0.470253 6 C px + 88 0.454653 10 O px 60 -0.436346 7 C s + 133 0.360532 21 H s 33 -0.334538 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199205D-01 + MO Center= -4.6D-01, -1.1D+00, -1.2D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601454 11 C pz 36 -0.531736 4 C pz + 95 0.430626 11 C pz 27 0.397235 3 C pz + 18 0.372058 2 C pz 72 -0.367080 8 O pz + 54 -0.335244 6 C pz 68 -0.250792 8 O pz + 32 -0.225884 4 C pz 90 -0.219538 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332813D-01 + MO Center= 1.5D+00, -1.8D+00, -8.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.196294 18 H s 33 -0.999772 4 C s + 125 0.963642 17 H s 123 0.912270 16 H s + 24 -0.832755 3 C s 15 -0.608791 2 C s + 42 0.601120 5 C s 121 0.549321 15 H s + 34 -0.499716 4 C px 6 -0.464853 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.563988D-01 + MO Center= 3.6D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361008 5 C s 133 -1.369040 21 H s + 131 -0.991070 20 H s 129 -0.906804 19 H s + 119 0.578146 14 H s 105 -0.520559 12 C s + 123 -0.468862 16 H s 44 0.368394 5 C py + 16 0.345524 2 C px 114 0.325178 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.851754D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.389107 17 H s 123 -1.366868 16 H s + 24 -1.301131 3 C s 15 0.879708 2 C s + 131 0.872097 20 H s 121 0.854645 15 H s + 26 0.658997 3 C py 16 0.623311 2 C px + 17 0.547829 2 C py 7 0.525806 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.952124D-01 + MO Center= 5.5D-01, 1.6D+00, -5.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.402352 20 H s 45 -1.024665 5 C pz + 127 0.854459 18 H s 129 -0.858101 19 H s + 33 -0.807401 4 C s 121 -0.793282 15 H s + 6 0.713764 1 C s 133 -0.665980 21 H s + 123 0.594670 16 H s 24 0.538131 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138209D-01 + MO Center= 2.4D+00, -1.3D+00, -2.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.937816 18 H s 123 -1.614694 16 H s + 6 1.430364 1 C s 34 -1.369997 4 C px + 16 1.243452 2 C px 33 -0.877512 4 C s + 60 0.739463 7 C s 35 0.598632 4 C py + 51 -0.587230 6 C s 121 -0.563405 15 H s + + Vector 58 Occ=0.000000D+00 E= 3.203259D-01 + MO Center= 3.0D-01, 1.9D-01, -1.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.348374 17 H s 26 1.157113 3 C py + 121 -1.157570 15 H s 43 -0.997324 5 C px + 133 0.971445 21 H s 129 -0.957472 19 H s + 7 -0.861737 1 C px 15 0.816119 2 C s + 62 0.796655 7 C py 16 -0.769885 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305829D-01 + MO Center= 1.1D-01, 5.7D-01, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.383702 15 H s 129 -1.310217 19 H s + 43 -1.130150 5 C px 125 -1.133325 17 H s + 133 1.103640 21 H s 26 -1.066267 3 C py + 7 1.020048 1 C px 60 0.740456 7 C s + 51 -0.714783 6 C s 52 -0.706821 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.515438D-01 + MO Center= 3.4D-01, 4.3D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.732073 12 C s 44 1.073132 5 C py + 15 -0.890663 2 C s 114 -0.874159 13 O s + 121 0.800304 15 H s 131 -0.581927 20 H s + 8 0.527615 1 C py 35 0.520931 4 C py + 9 -0.499979 1 C pz 60 0.496450 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.705799D-01 + MO Center= 3.6D-01, -9.8D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.672418 15 H s 8 0.657578 1 C py + 62 0.646710 7 C py 54 -0.628330 6 C pz + 24 0.598735 3 C s 114 -0.590564 13 O s + 15 -0.580424 2 C s 35 0.534308 4 C py + 96 -0.500779 11 C s 18 -0.462010 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.064263D-01 + MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.169353 12 C s 42 -2.005580 5 C s + 44 1.630723 5 C py 107 1.499611 12 C py + 45 -1.004653 5 C pz 33 -0.711688 4 C s + 108 -0.713827 12 C pz 96 0.651243 11 C s + 17 -0.549025 2 C py 16 0.451849 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.210239D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.856199 7 C s 33 -1.755199 4 C s + 24 1.663622 3 C s 26 1.267516 3 C py + 34 1.140032 4 C px 96 1.071476 11 C s + 51 -1.015383 6 C s 15 -0.992994 2 C s + 69 -0.997070 8 O s 17 -0.935869 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294007D-01 + MO Center= -7.7D-01, -3.7D-01, 5.7D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.145770 11 C s 6 1.594696 1 C s + 60 -1.339772 7 C s 52 1.086466 6 C px + 25 0.897909 3 C px 33 -0.873019 4 C s + 87 -0.766025 10 O s 89 0.763810 10 O py + 62 0.723782 7 C py 15 0.715812 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576035D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.877228 11 C s 33 1.705843 4 C s + 6 -1.466444 1 C s 69 -1.340564 8 O s + 25 -1.294309 3 C px 97 -1.052490 11 C px + 34 -1.027007 4 C px 17 0.912921 2 C py + 53 -0.852082 6 C py 78 -0.801787 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.845677D-01 + MO Center= 2.1D-01, 7.5D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.735806 9 O s 108 -1.712637 12 C pz + 60 -1.669251 7 C s 96 1.213560 11 C s + 33 1.123724 4 C s 105 -1.103548 12 C s + 42 -1.057881 5 C s 107 1.030573 12 C py + 8 0.867334 1 C py 16 -0.800455 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.982624D-01 + MO Center= 1.1D+00, -1.1D+00, 5.3D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.654304 3 C s 15 -1.877505 2 C s + 35 1.813395 4 C py 7 -1.589900 1 C px + 17 1.463556 2 C py 108 1.092435 12 C pz + 60 -1.049700 7 C s 26 0.983292 3 C py + 114 0.977957 13 O s 33 0.941644 4 C s + + Vector 68 Occ=0.000000D+00 E= 4.990630D-01 + MO Center= 9.3D-02, -7.0D-01, 9.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.033907 6 C py 15 1.955643 2 C s + 8 1.857885 1 C py 6 1.605481 1 C s + 97 -1.518210 11 C px 60 -1.331966 7 C s + 16 -1.140233 2 C px 51 -1.138577 6 C s + 108 1.090874 12 C pz 35 -1.007936 4 C py + + Vector 69 Occ=0.000000D+00 E= 5.390680D-01 + MO Center= 2.9D-01, 2.6D-01, -4.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.567778 7 C s 51 2.243921 6 C s + 17 -1.554074 2 C py 108 1.460635 12 C pz + 98 1.361574 11 C py 6 -1.290338 1 C s + 116 1.144162 13 O py 8 -1.109292 1 C py + 53 -1.050143 6 C py 107 1.055005 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268435456 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 512 11 0 5621 5621 + data(b): 2.68e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01712917 y = -0.01584455 z = 0.08452111 + + moments of inertia (a.u.) + ------------------ + 2438.191709428197 58.785810239536 43.320001685629 + 58.785810239536 1560.749944718821 -53.290557691265 + 43.320001685629 -53.290557691265 3627.345753833962 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.758138 0.000000 2.164631 + 1 0 1 0 0.248065 0.000000 1.149719 + 1 0 0 1 -0.871892 0.000000 6.167687 + + 2 2 0 0 -53.288642 0.000000 739.437964 + 2 1 1 0 -7.440755 0.000000 -43.556937 + 2 1 0 1 -0.361566 0.000000 -26.003464 + 2 0 2 0 -44.830088 0.000000 1261.244228 + 2 0 1 1 -3.600787 0.000000 14.682735 + 2 0 0 2 -62.327349 0.000000 98.009911 + + + Parallel integral file used 512 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.628459 -4.357328 0.324163 -0.000386 0.000228 0.000174 + 2 C 3.715118 -1.622579 -0.629947 0.000095 0.000914 0.000005 + 3 C 1.678866 -5.578397 0.268875 0.000101 -0.000375 0.000139 + 4 C 3.859202 -4.201697 -0.211510 0.000346 -0.000423 -0.000088 + 5 C 0.821587 6.516154 -0.582645 0.000311 -0.000250 -0.000979 + 6 C -0.815828 -1.759346 -0.096989 -0.000099 0.001025 -0.000846 + 7 C 1.398801 -0.416671 -0.569788 -0.000023 -0.000985 0.000629 + 8 O -5.272763 -1.934907 0.417556 0.000060 -0.000044 -0.000191 + 9 O 1.008047 3.540942 2.869501 0.000370 -0.000249 0.000484 + 10 O -3.571999 1.827770 -0.374841 0.000786 -0.000226 -0.000411 + 11 C -3.386711 -0.685861 0.015387 -0.000357 -0.000031 0.000858 + 12 C 1.048706 3.995257 0.638015 -0.000588 0.001068 0.000369 + 13 O 1.400742 2.147243 -1.143702 -0.000094 -0.000097 -0.001194 + 14 H -5.273477 2.413610 -0.234681 -0.000406 -0.000112 0.000184 + 15 H -2.330397 -5.388342 0.689988 0.000044 -0.000204 -0.000074 + 16 H 5.369754 -0.524162 -1.012995 -0.000036 -0.000151 0.000088 + 17 H 1.776166 -7.574744 0.593631 -0.000013 -0.000008 -0.000105 + 18 H 5.661568 -5.126780 -0.257534 -0.000016 -0.000070 0.000089 + 19 H -0.758335 6.496035 -1.876198 0.000101 -0.000032 0.000312 + 20 H 0.547603 7.946639 0.842294 -0.000130 0.000091 0.000204 + 21 H 2.511838 6.921873 -1.658303 -0.000066 -0.000070 0.000355 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.09 | 15.15 | + ---------------------------------------- + | WALL | 0.09 | 15.14 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -644.67567428 -4.9D-05 0.00091 0.00018 0.01948 0.05425 729.0 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38173 0.00035 + 2 Stretch 1 6 1.39626 0.00032 + 3 Stretch 1 15 1.07064 0.00005 + 4 Stretch 2 4 1.38476 0.00054 + 5 Stretch 2 7 1.38227 0.00013 + 6 Stretch 2 16 1.07033 -0.00013 + 7 Stretch 3 4 1.38801 0.00013 + 8 Stretch 3 17 1.07155 -0.00001 + 9 Stretch 4 18 1.07234 0.00002 + 10 Stretch 5 12 1.48703 -0.00020 + 11 Stretch 5 19 1.08059 -0.00028 + 12 Stretch 5 20 1.07825 0.00022 + 13 Stretch 5 21 1.08172 -0.00026 + 14 Stretch 6 7 1.39314 -0.00008 + 15 Stretch 6 11 1.47549 -0.00022 + 16 Stretch 7 13 1.39034 0.00055 + 17 Stretch 8 11 1.21585 -0.00006 + 18 Stretch 9 12 1.20527 0.00052 + 19 Stretch 10 11 1.34966 -0.00033 + 20 Stretch 10 14 0.95514 0.00036 + 21 Stretch 12 13 1.37113 0.00091 + 22 Bend 1 3 4 119.53600 -0.00007 + 23 Bend 1 3 17 120.00732 0.00003 + 24 Bend 1 6 7 118.10530 -0.00002 + 25 Bend 1 6 11 115.98416 -0.00021 + 26 Bend 2 4 3 120.05430 -0.00013 + 27 Bend 2 4 18 119.68781 0.00011 + 28 Bend 2 7 6 120.97336 0.00019 + 29 Bend 2 7 13 116.41213 -0.00011 + 30 Bend 3 1 6 121.32056 0.00005 + 31 Bend 3 1 15 120.58789 -0.00013 + 32 Bend 3 4 18 120.25780 0.00002 + 33 Bend 4 2 7 120.01008 -0.00003 + 34 Bend 4 2 16 121.36439 -0.00005 + 35 Bend 4 3 17 120.45665 0.00003 + 36 Bend 5 12 9 127.09123 0.00016 + 37 Bend 5 12 13 110.61640 -0.00010 + 38 Bend 6 1 15 118.09143 0.00008 + 39 Bend 6 7 13 122.51644 -0.00008 + 40 Bend 6 11 8 123.68536 0.00004 + 41 Bend 6 11 10 116.12021 -0.00016 + 42 Bend 7 2 16 118.62480 0.00007 + 43 Bend 7 6 11 125.91000 0.00022 + 44 Bend 7 13 12 123.07225 -0.00013 + 45 Bend 8 11 10 120.19329 0.00011 + 46 Bend 9 12 13 122.26722 -0.00007 + 47 Bend 11 10 14 112.11609 -0.00025 + 48 Bend 12 5 19 109.19989 -0.00003 + 49 Bend 12 5 20 109.68751 -0.00007 + 50 Bend 12 5 21 109.86474 -0.00006 + 51 Bend 19 5 20 110.23554 -0.00000 + 52 Bend 19 5 21 107.96110 0.00013 + 53 Bend 20 5 21 109.86683 0.00003 + 54 Torsion 1 3 4 2 0.03877 -0.00002 + 55 Torsion 1 3 4 18 179.93491 -0.00003 + 56 Torsion 1 6 7 2 0.23992 -0.00002 + 57 Torsion 1 6 7 13 176.50878 -0.00005 + 58 Torsion 1 6 11 8 -0.80109 -0.00007 + 59 Torsion 1 6 11 10 179.58848 0.00007 + 60 Torsion 2 4 3 17 179.97583 -0.00003 + 61 Torsion 2 7 6 11 179.96226 -0.00007 + 62 Torsion 2 7 13 12 -107.27294 0.00015 + 63 Torsion 3 1 6 7 -0.20819 -0.00000 + 64 Torsion 3 1 6 11 -179.95801 0.00004 + 65 Torsion 3 4 2 7 -0.00691 -0.00001 + 66 Torsion 3 4 2 16 -179.69302 0.00000 + 67 Torsion 4 2 7 6 -0.13609 0.00003 + 68 Torsion 4 2 7 13 -176.62344 0.00005 + 69 Torsion 4 3 1 6 0.07156 0.00002 + 70 Torsion 4 3 1 15 179.94270 -0.00001 + 71 Torsion 5 12 13 7 -172.78678 -0.00004 + 72 Torsion 6 1 3 17 -179.86579 0.00003 + 73 Torsion 6 7 2 16 179.55856 0.00002 + 74 Torsion 6 7 13 12 76.29881 0.00016 + 75 Torsion 6 11 10 14 -178.47351 -0.00002 + 76 Torsion 7 2 4 18 -179.90364 0.00000 + 77 Torsion 7 6 1 15 179.91756 0.00002 + 78 Torsion 7 6 11 8 179.47137 -0.00002 + 79 Torsion 7 6 11 10 -0.13905 0.00011 + 80 Torsion 7 13 12 9 8.91738 0.00007 + 81 Torsion 8 11 10 14 1.90153 0.00011 + 82 Torsion 9 12 5 19 -122.65996 -0.00004 + 83 Torsion 9 12 5 20 -1.75660 -0.00010 + 84 Torsion 9 12 5 21 119.11020 -0.00014 + 85 Torsion 11 6 1 15 0.16774 0.00007 + 86 Torsion 11 6 7 13 -3.76889 -0.00010 + 87 Torsion 13 7 2 16 3.07121 0.00004 + 88 Torsion 13 12 5 19 59.14655 0.00009 + 89 Torsion 13 12 5 20 -179.95009 0.00002 + 90 Torsion 13 12 5 21 -59.08329 -0.00001 + 91 Torsion 15 1 3 17 0.00535 0.00000 + 92 Torsion 16 2 4 18 0.41025 0.00001 + 93 Torsion 17 3 4 18 -0.12803 -0.00003 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 729.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 729.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.001D+06 #integrals = 2.238D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756273625 2.17D-02 2.60D-03 330.5 + 2 -644.6756841284 4.43D-04 1.23D-04 332.5 + 3 -644.6756841554 3.31D-06 7.65D-07 334.9 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675684155400 + One-electron energy = -2441.719054865074 + Two-electron energy = 1010.576663024615 + Nuclear repulsion energy = 786.466707685059 + + Time for solution = 13.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6201 + 3 -20.5706 + 4 -20.5689 + 5 -11.4238 + 6 -11.4149 + 7 -11.3415 + 8 -11.2776 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2452 + 14 -1.4983 + 15 -1.4875 + 16 -1.3915 + 17 -1.3828 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8776 + 24 -0.8371 + 25 -0.8045 + 26 -0.7347 + 27 -0.7188 + 28 -0.6994 + 29 -0.6935 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6363 + 34 -0.6258 + 35 -0.5915 + 36 -0.5853 + 37 -0.5766 + 38 -0.5621 + 39 -0.5382 + 40 -0.5225 + 41 -0.5198 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4544 + 46 -0.3658 + 47 -0.3539 + 48 0.0742 + 49 0.1279 + 50 0.1697 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498318D+00 + MO Center= -1.4D+00, 5.0D-01, 2.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327983 10 O s 83 0.290277 10 O s + 114 0.222689 13 O s 92 0.209232 11 C s + 65 0.203906 8 O s 69 0.198587 8 O s + 110 0.173197 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487506D+00 + MO Center= -1.2D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340880 13 O s 110 0.283132 13 O s + 78 0.215908 9 O s 74 0.209390 9 O s + 101 0.201866 12 C s 87 -0.192256 10 O s + 83 -0.168419 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391457D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371360 9 O s 114 0.371923 13 O s + 74 -0.352739 9 O s 110 0.271650 13 O s + 104 -0.212380 12 C pz 73 0.161473 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382763D+00 + MO Center= -2.3D+00, -1.6D-01, 3.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395010 8 O s 87 -0.380482 10 O s + 65 0.344038 8 O s 83 -0.300796 10 O s + 94 -0.180919 11 C py 64 -0.159681 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191595D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202114 6 C s 2 0.183071 1 C s + 56 0.176191 7 C s 11 0.170717 2 C s + 29 0.170414 4 C s 20 0.169300 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073339D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236724 4 C s 47 0.237284 6 C s + 33 -0.159648 4 C s 20 -0.157057 3 C s + 51 0.156572 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064547D+00 + MO Center= 5.8D-01, 9.1D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200407 1 C s 11 -0.187717 2 C s + 38 0.182013 5 C s 42 0.174782 5 C s + 56 -0.163061 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022196D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269191 5 C s 42 0.267651 5 C s + 20 -0.171911 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258200D-01 + MO Center= -2.3D-01, -6.1D-01, -9.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219240 11 C s 29 0.188681 4 C s + 85 -0.162818 10 O py 33 0.159202 4 C s + 84 0.153676 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.776115D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244331 13 O py 20 -0.170913 3 C s + 116 0.153532 13 O py 49 -0.150197 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371463D-01 + MO Center= -6.2D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215541 7 C px 85 -0.208141 10 O py + 48 -0.159072 6 C px 92 0.156294 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044923D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188822 13 O py 58 -0.181674 7 C py + 85 -0.179970 10 O py 94 0.164401 11 C py + 101 0.154150 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.347159D-01 + MO Center= -3.1D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206937 11 C py 85 -0.198426 10 O py + 13 -0.170630 2 C py 22 0.166699 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187951D-01 + MO Center= -8.0D-01, -3.2D-01, -1.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271182 8 O s 84 0.239970 10 O px + 111 -0.184493 13 O px 66 -0.168005 8 O px + 67 -0.158664 8 O py 88 0.153983 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993947D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.241699 9 O py 103 0.225539 12 C py + 78 -0.211937 9 O s 77 -0.206209 9 O pz + 41 0.183140 5 C pz 101 0.178782 12 C s + 105 0.173936 12 C s 42 -0.165624 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935128D-01 + MO Center= 2.9D-01, 7.9D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289970 13 O pz 103 -0.189687 12 C py + 117 0.187779 13 O pz 77 -0.179458 9 O pz + 78 -0.179873 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752473D-01 + MO Center= -2.8D-02, -4.1D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203845 10 O px 57 0.179838 7 C px + 111 0.158466 13 O px 67 -0.154579 8 O py + 69 0.154056 8 O s 22 0.152828 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680918D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208908 8 O px 31 0.171753 4 C py + 111 -0.170951 13 O px 30 -0.162384 4 C px + 22 0.158331 3 C py 51 -0.155065 6 C s + 94 -0.150088 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479981D-01 + MO Center= -1.6D+00, 2.5D-01, -1.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.401133 10 O pz 90 0.279777 10 O pz + 95 0.275131 11 C pz 68 0.229900 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.363093D-01 + MO Center= 2.7D-01, 5.7D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208150 1 C px 12 0.207706 2 C px + 39 0.170706 5 C px 57 -0.152448 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258330D-01 + MO Center= 6.5D-01, -6.2D-01, -6.2D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245391 1 C py 13 0.201126 2 C py + 12 0.189731 2 C px 49 -0.187260 6 C py + 122 0.180835 16 H s 120 -0.155908 15 H s + 39 -0.150131 5 C px + + Vector 35 Occ=2.000000D+00 E=-5.914746D-01 + MO Center= -8.8D-01, -3.9D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.286937 10 O px 66 0.262874 8 O px + 88 0.185164 10 O px 93 -0.183641 11 C px + 70 0.168674 8 O px 85 0.168813 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852782D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.299010 9 O pz 41 0.271015 5 C pz + 113 0.255250 13 O pz 104 -0.217934 12 C pz + 117 0.191648 13 O pz 81 0.180654 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.765706D-01 + MO Center= 2.8D-01, 1.8D+00, -8.4D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266460 5 C py 41 0.237399 5 C pz + 130 0.235439 20 H s 22 -0.174028 3 C py + 131 0.170974 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620669D-01 + MO Center= 7.4D-01, 9.2D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300558 13 O px 39 -0.281674 5 C px + 115 0.215915 13 O px 21 -0.199802 3 C px + 30 0.184714 4 C px 43 -0.172117 5 C px + 3 0.167674 1 C px 128 0.159784 19 H s + 132 -0.150183 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.381991D-01 + MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221540 4 C py 22 -0.204125 3 C py + 4 0.188017 1 C py 13 -0.186794 2 C py + 124 0.162259 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.225196D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.227172 9 O px 30 -0.205743 4 C px + 57 -0.203627 7 C px 3 -0.189985 1 C px + 21 0.190712 3 C px 12 0.164500 2 C px + 79 0.160679 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197507D-01 + MO Center= 3.7D-01, -7.5D-01, -9.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218069 13 O pz 86 0.198906 10 O pz + 5 -0.179430 1 C pz 117 0.174117 13 O pz + 32 -0.168800 4 C pz 90 0.162309 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.871953D-01 + MO Center= -1.5D+00, -1.9D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394951 8 O pz 86 -0.320492 10 O pz + 72 0.302861 8 O pz 90 -0.280713 10 O pz + 111 -0.165848 13 O px 95 0.156885 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715370D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311750 13 O px 75 -0.308826 9 O px + 67 0.301251 8 O py 115 0.265175 13 O px + 79 -0.238811 9 O px 71 0.216940 8 O py + 86 -0.183982 10 O pz 51 0.175710 6 C s + 90 -0.155660 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639925D-01 + MO Center= -1.2D+00, -8.1D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354953 8 O py 66 -0.267787 8 O px + 71 0.256154 8 O py 52 -0.244699 6 C px + 75 0.228799 9 O px 89 0.184658 10 O py + 85 0.183630 10 O py 70 -0.182371 8 O px + 48 -0.175755 6 C px 79 0.173820 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543815D-01 + MO Center= 3.4D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.528266 9 O py 80 0.381633 9 O py + 114 0.187134 13 O s 117 0.184481 13 O pz + 113 0.179138 13 O pz 40 0.157898 5 C py + 42 -0.153084 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657612D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322318 6 C pz 54 0.291204 6 C pz + 32 -0.284238 4 C pz 36 -0.235153 4 C pz + 14 -0.213443 2 C pz 5 0.183314 1 C pz + 18 -0.175678 2 C pz 68 -0.172055 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538789D-01 + MO Center= 8.1D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296077 3 C pz 59 -0.294640 7 C pz + 27 0.252814 3 C pz 14 -0.242260 2 C pz + 5 0.229730 1 C pz 63 -0.216847 7 C pz + 18 -0.208188 2 C pz 9 0.193625 1 C pz + 113 0.151304 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.419795D-02 + MO Center= -9.0D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426892 4 C pz 54 0.380589 6 C pz + 9 -0.310966 1 C pz 63 -0.277560 7 C pz + 72 -0.267245 8 O pz 95 0.266421 11 C pz + 99 0.267548 11 C pz 32 0.264685 4 C pz + 50 0.217075 6 C pz 68 -0.215352 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279316D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502873 1 C pz 18 0.488773 2 C pz + 27 -0.480377 3 C pz 63 -0.460113 7 C pz + 59 -0.304653 7 C pz 5 0.272067 1 C pz + 14 0.263969 2 C pz 23 -0.255441 3 C pz + 105 0.150306 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697208D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577937 12 C px 129 0.532540 19 H s + 133 -0.496516 21 H s 102 0.486982 12 C px + 79 -0.451570 9 O px 75 -0.337803 9 O px + 43 0.313632 5 C px 61 -0.291497 7 C px + 15 0.265627 2 C s 51 -0.250428 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116908D-01 + MO Center= -2.2D+00, 1.2D+00, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385046 14 H s 87 -0.856135 10 O s + 42 -0.666423 5 C s 129 0.546657 19 H s + 96 0.493691 11 C s 52 0.470386 6 C px + 88 0.453990 10 O px 60 -0.434550 7 C s + 133 0.362050 21 H s 33 -0.334011 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.198973D-01 + MO Center= -4.6D-01, -1.1D+00, -1.3D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602178 11 C pz 36 -0.531299 4 C pz + 95 0.430758 11 C pz 27 0.395832 3 C pz + 18 0.373136 2 C pz 72 -0.367290 8 O pz + 54 -0.336415 6 C pz 68 -0.250972 8 O pz + 32 -0.225645 4 C pz 90 -0.219956 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332724D-01 + MO Center= 1.5D+00, -1.8D+00, -8.5D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197833 18 H s 33 -1.001517 4 C s + 125 0.965642 17 H s 123 0.912098 16 H s + 24 -0.834113 3 C s 15 -0.607394 2 C s + 42 0.600301 5 C s 121 0.549624 15 H s + 34 -0.499942 4 C px 6 -0.464589 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566875D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360120 5 C s 133 -1.370251 21 H s + 131 -0.993608 20 H s 129 -0.902272 19 H s + 119 0.580496 14 H s 105 -0.517930 12 C s + 123 -0.466236 16 H s 44 0.370365 5 C py + 16 0.343406 2 C px 114 0.325440 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852526D-01 + MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.391600 17 H s 123 -1.373766 16 H s + 24 -1.305607 3 C s 15 0.885579 2 C s + 121 0.862721 15 H s 131 0.857613 20 H s + 26 0.660629 3 C py 16 0.625239 2 C px + 17 0.552032 2 C py 7 0.531187 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953814D-01 + MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412851 20 H s 45 -1.030360 5 C pz + 129 -0.856717 19 H s 127 0.851144 18 H s + 33 -0.801021 4 C s 121 -0.785974 15 H s + 6 0.709908 1 C s 133 -0.673895 21 H s + 123 0.578490 16 H s 24 0.525317 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.138847D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.936762 18 H s 123 -1.618937 16 H s + 6 1.431525 1 C s 34 -1.369659 4 C px + 16 1.244874 2 C px 33 -0.874297 4 C s + 60 0.738940 7 C s 35 0.600179 4 C py + 51 -0.590408 6 C s 131 -0.567283 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.203788D-01 + MO Center= 3.0D-01, 1.6D-01, -1.3D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.354281 17 H s 26 1.166401 3 C py + 121 -1.162133 15 H s 43 -0.995354 5 C px + 133 0.964253 21 H s 129 -0.956543 19 H s + 7 -0.869347 1 C px 15 0.813578 2 C s + 62 0.803143 7 C py 16 -0.780127 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306136D-01 + MO Center= 8.8D-02, 5.7D-01, -3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.387940 15 H s 129 -1.315609 19 H s + 43 -1.130135 5 C px 125 -1.130788 17 H s + 133 1.098775 21 H s 26 -1.062042 3 C py + 7 1.020448 1 C px 60 0.740874 7 C s + 51 -0.710256 6 C s 52 -0.705462 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.517471D-01 + MO Center= 3.4D-01, 4.4D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.727910 12 C s 44 1.074093 5 C py + 15 -0.887894 2 C s 114 -0.874722 13 O s + 121 0.787293 15 H s 131 -0.581893 20 H s + 8 0.522144 1 C py 35 0.518144 4 C py + 9 -0.499428 1 C pz 42 -0.490853 5 C s + + Vector 61 Occ=0.000000D+00 E= 3.707941D-01 + MO Center= 3.6D-01, -9.7D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.670576 15 H s 8 0.656108 1 C py + 62 0.646763 7 C py 54 -0.627854 6 C pz + 24 0.597888 3 C s 114 -0.596680 13 O s + 15 -0.579543 2 C s 35 0.533009 4 C py + 96 -0.509217 11 C s 18 -0.462094 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.064733D-01 + MO Center= 4.3D-01, 2.3D+00, -2.4D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.168551 12 C s 42 -2.008315 5 C s + 44 1.630936 5 C py 107 1.499429 12 C py + 45 -1.004255 5 C pz 108 -0.720656 12 C pz + 33 -0.712134 4 C s 96 0.644553 11 C s + 17 -0.549847 2 C py 16 0.455900 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211268D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846447 7 C s 33 -1.759955 4 C s + 24 1.668367 3 C s 26 1.266114 3 C py + 34 1.142458 4 C px 96 1.086469 11 C s + 51 -1.019056 6 C s 69 -0.999878 8 O s + 15 -0.988916 2 C s 17 -0.937811 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293085D-01 + MO Center= -7.7D-01, -3.8D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.132828 11 C s 6 1.595778 1 C s + 60 -1.349707 7 C s 52 1.092440 6 C px + 25 0.897542 3 C px 33 -0.867538 4 C s + 87 -0.764478 10 O s 89 0.763281 10 O py + 62 0.735230 7 C py 15 0.716786 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576752D-01 + MO Center= -4.2D-01, -9.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.890563 11 C s 33 1.701234 4 C s + 6 -1.458226 1 C s 69 -1.343983 8 O s + 25 -1.289667 3 C px 97 -1.055985 11 C px + 34 -1.028614 4 C px 17 0.906065 2 C py + 53 -0.850160 6 C py 78 -0.805204 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848536D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.735565 9 O s 108 -1.712072 12 C pz + 60 -1.674347 7 C s 96 1.204529 11 C s + 33 1.130146 4 C s 105 -1.108074 12 C s + 42 -1.054735 5 C s 107 1.028314 12 C py + 8 0.883651 1 C py 16 -0.803994 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984472D-01 + MO Center= 1.1D+00, -1.6D+00, -2.2D-02, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.454783 3 C s 15 -2.403120 2 C s + 35 2.037820 4 C py 7 -1.541785 1 C px + 17 1.464808 2 C py 6 -1.178793 1 C s + 52 1.176228 6 C px 97 1.113517 11 C px + 33 1.050870 4 C s 26 0.933787 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990440D-01 + MO Center= 4.1D-02, -2.6D-01, 1.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.090064 6 C py 8 1.963211 1 C py + 60 -1.602865 7 C s 108 1.384717 12 C pz + 6 1.303072 1 C s 15 1.264760 2 C s + 97 -1.222209 11 C px 51 -1.198272 6 C s + 78 -1.084967 9 O s 16 -1.047313 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.393840D-01 + MO Center= 2.8D-01, 2.6D-01, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.567367 7 C s 51 2.247058 6 C s + 17 -1.558863 2 C py 108 1.452951 12 C pz + 98 1.372780 11 C py 6 -1.290341 1 C s + 116 1.141781 13 O py 8 -1.099733 1 C py + 107 1.062264 12 C py 53 -1.036146 6 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 11 0 5632 5632 + data(b): 2.69e+08 5.77e+06 0.00e+00 2.95e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01525929 y = -0.01484703 z = 0.08538463 + + moments of inertia (a.u.) + ------------------ + 2437.829898659835 62.553277598514 43.874162707258 + 62.553277598514 1558.246527304560 -54.326525893916 + 43.874162707258 -54.326525893916 3624.948090126796 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.757281 0.000000 2.320732 + 1 0 1 0 0.243760 0.000000 1.234945 + 1 0 0 1 -0.874397 0.000000 6.240237 + + 2 2 0 0 -53.321536 0.000000 738.210996 + 2 1 1 0 -7.454581 0.000000 -45.624529 + 2 1 0 1 -0.363084 0.000000 -26.294797 + 2 0 2 0 -44.835475 0.000000 1261.157376 + 2 0 1 1 -3.619993 0.000000 15.210925 + 2 0 0 2 -62.319152 0.000000 97.910212 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-1.9D-05 hess= 9.6D-06 energy= -644.675684 mode=accept + new step= 1.00 predicted energy= -644.675684 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33198291 -2.30539504 0.17172684 + 2 C 6.0000 1.96815414 -0.86139584 -0.33340296 + 3 C 6.0000 0.88776848 -2.95302174 0.14153159 + 4 C 6.0000 2.04214523 -2.22601521 -0.11309915 + 5 C 6.0000 0.42894196 3.44603454 -0.30902330 + 6 C 6.0000 -0.42910138 -0.93041462 -0.05021477 + 7 C 6.0000 0.74379417 -0.22072277 -0.30014326 + 8 O 8.0000 -2.78828390 -1.01857881 0.21803340 + 9 O 8.0000 0.52836782 1.87493884 1.51955069 + 10 O 8.0000 -1.88440157 0.97177718 -0.19501164 + 11 C 6.0000 -1.78852350 -0.35930973 0.00754757 + 12 C 6.0000 0.55335769 2.11306919 0.33847480 + 13 O 8.0000 0.74713210 1.13545310 -0.60141238 + 14 H 1.0000 -2.78308998 1.28509620 -0.12074081 + 15 H 1.0000 -1.23389125 -2.84888740 0.36511014 + 16 H 1.0000 2.84444624 -0.28082581 -0.53595545 + 17 H 1.0000 0.93792780 -4.00964241 0.31280437 + 18 H 1.0000 2.99532632 -2.71665553 -0.13857846 + 19 H 1.0000 -0.40515678 3.43087263 -0.99633027 + 20 H 1.0000 0.27891150 4.20359844 0.44308964 + 21 H 1.0000 1.32376592 3.66425370 -0.87687236 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.4667076851 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.3207321179 1.2349452326 6.2402372666 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675684155400 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627357 -4.356565 0.324517 0.000057 -0.000056 0.000177 + 2 C 3.719272 -1.627802 -0.630040 -0.000052 0.000244 0.000060 + 3 C 1.677639 -5.580402 0.267456 0.000053 -0.000005 0.000082 + 4 C 3.859095 -4.206559 -0.213726 -0.000009 -0.000153 -0.000079 + 5 C 0.810583 6.512061 -0.583969 0.000128 -0.000171 -0.000332 + 6 C -0.810884 -1.758229 -0.094892 -0.000197 0.000263 -0.000501 + 7 C 1.405567 -0.417106 -0.567189 0.000177 0.000009 0.000254 + 8 O -5.269093 -1.924835 0.412023 -0.000056 0.000032 -0.000069 + 9 O 0.998470 3.543121 2.871534 0.000274 -0.000038 0.000053 + 10 O -3.561003 1.836393 -0.368519 -0.000160 -0.000048 -0.000112 + 11 C -3.379819 -0.678997 0.014263 0.000200 0.000058 0.000335 + 12 C 1.045694 3.993122 0.639625 -0.000363 0.000129 -0.000020 + 13 O 1.411875 2.145695 -1.136505 -0.000105 -0.000170 -0.000250 + 14 H -5.259277 2.428480 -0.228167 0.000117 0.000020 0.000096 + 15 H -2.331716 -5.383617 0.689958 0.000003 -0.000076 -0.000076 + 16 H 5.375224 -0.530684 -1.012809 0.000005 -0.000008 0.000065 + 17 H 1.772427 -7.577125 0.591115 -0.000023 -0.000038 -0.000099 + 18 H 5.660346 -5.133735 -0.261875 0.000007 -0.000016 0.000075 + 19 H -0.765635 6.483409 -1.882791 -0.000018 -0.000024 0.000109 + 20 H 0.527066 7.943649 0.837318 -0.000084 0.000057 0.000023 + 21 H 2.501555 6.924435 -1.657048 0.000042 -0.000011 0.000208 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.10 | + ---------------------------------------- + | WALL | 0.07 | 15.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -644.67568416 -9.9D-06 0.00019 0.00006 0.00636 0.02047 787.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38135 0.00002 + 2 Stretch 1 6 1.39616 0.00019 + 3 Stretch 1 15 1.07062 0.00002 + 4 Stretch 2 4 1.38427 0.00017 + 5 Stretch 2 7 1.38225 -0.00005 + 6 Stretch 2 16 1.07050 -0.00001 + 7 Stretch 3 4 1.38779 -0.00002 + 8 Stretch 3 17 1.07159 0.00002 + 9 Stretch 4 18 1.07235 0.00001 + 10 Stretch 5 12 1.48712 -0.00014 + 11 Stretch 5 19 1.08090 -0.00005 + 12 Stretch 5 20 1.07800 0.00007 + 13 Stretch 5 21 1.08203 -0.00008 + 14 Stretch 6 7 1.39349 -0.00008 + 15 Stretch 6 11 1.47564 -0.00006 + 16 Stretch 7 13 1.38924 -0.00018 + 17 Stretch 8 11 1.21592 0.00002 + 18 Stretch 9 12 1.20510 0.00005 + 19 Stretch 10 11 1.34982 -0.00002 + 20 Stretch 10 14 0.95463 -0.00010 + 21 Stretch 12 13 1.36992 -0.00001 + 22 Bend 1 3 4 119.53178 -0.00002 + 23 Bend 1 3 17 120.00843 0.00000 + 24 Bend 1 6 7 118.13350 -0.00003 + 25 Bend 1 6 11 116.04072 0.00008 + 26 Bend 2 4 3 120.07696 -0.00001 + 27 Bend 2 4 18 119.65487 0.00002 + 28 Bend 2 7 6 120.91797 0.00008 + 29 Bend 2 7 13 116.43110 0.00008 + 30 Bend 3 1 6 121.31032 -0.00001 + 31 Bend 3 1 15 120.65151 -0.00003 + 32 Bend 3 4 18 120.26808 -0.00001 + 33 Bend 4 2 7 120.02889 -0.00001 + 34 Bend 4 2 16 121.39901 -0.00000 + 35 Bend 4 3 17 120.45975 0.00001 + 36 Bend 5 12 9 127.02091 0.00006 + 37 Bend 5 12 13 110.65647 -0.00005 + 38 Bend 6 1 15 118.03803 0.00004 + 39 Bend 6 7 13 122.55353 -0.00016 + 40 Bend 6 11 8 123.66949 0.00004 + 41 Bend 6 11 10 116.18119 -0.00001 + 42 Bend 7 2 16 118.57154 0.00001 + 43 Bend 7 6 11 125.82554 -0.00005 + 44 Bend 7 13 12 123.19723 -0.00005 + 45 Bend 8 11 10 120.14880 -0.00003 + 46 Bend 9 12 13 122.29854 -0.00001 + 47 Bend 11 10 14 112.26222 0.00003 + 48 Bend 12 5 19 109.19870 -0.00003 + 49 Bend 12 5 20 109.74090 0.00002 + 50 Bend 12 5 21 109.88194 -0.00005 + 51 Bend 19 5 20 110.24892 -0.00002 + 52 Bend 19 5 21 107.89594 0.00008 + 53 Bend 20 5 21 109.84751 -0.00000 + 54 Torsion 1 3 4 2 0.06829 -0.00002 + 55 Torsion 1 3 4 18 179.95614 -0.00003 + 56 Torsion 1 6 7 2 0.29175 -0.00003 + 57 Torsion 1 6 7 13 176.57412 -0.00005 + 58 Torsion 1 6 11 8 -0.82501 -0.00004 + 59 Torsion 1 6 11 10 179.43987 -0.00003 + 60 Torsion 2 4 3 17 179.99223 -0.00003 + 61 Torsion 2 7 6 11 -179.89319 -0.00008 + 62 Torsion 2 7 13 12 -107.78317 0.00003 + 63 Torsion 3 1 6 7 -0.22760 0.00000 + 64 Torsion 3 1 6 11 179.93930 0.00005 + 65 Torsion 3 4 2 7 -0.00438 -0.00000 + 66 Torsion 3 4 2 16 -179.72658 0.00001 + 67 Torsion 4 2 7 6 -0.18004 0.00003 + 68 Torsion 4 2 7 13 -176.68099 0.00006 + 69 Torsion 4 3 1 6 0.05068 0.00002 + 70 Torsion 4 3 1 15 179.91328 0.00000 + 71 Torsion 5 12 13 7 -172.37961 0.00004 + 72 Torsion 6 1 3 17 -179.87360 0.00003 + 73 Torsion 6 7 2 16 179.54996 0.00002 + 74 Torsion 6 7 13 12 75.77828 0.00005 + 75 Torsion 6 11 10 14 -178.35699 0.00005 + 76 Torsion 7 2 4 18 -179.89291 0.00000 + 77 Torsion 7 6 1 15 179.90633 0.00002 + 78 Torsion 7 6 11 8 179.35651 0.00002 + 79 Torsion 7 6 11 10 -0.37861 0.00002 + 80 Torsion 7 13 12 9 9.28949 0.00009 + 81 Torsion 8 11 10 14 1.89794 0.00005 + 82 Torsion 9 12 5 19 -122.61592 -0.00003 + 83 Torsion 9 12 5 20 -1.66370 -0.00006 + 84 Torsion 9 12 5 21 119.22402 -0.00009 + 85 Torsion 11 6 1 15 0.07322 0.00007 + 86 Torsion 11 6 7 13 -3.61082 -0.00011 + 87 Torsion 13 7 2 16 3.04901 0.00005 + 88 Torsion 13 12 5 19 59.15118 0.00003 + 89 Torsion 13 12 5 20 -179.89660 -0.00000 + 90 Torsion 13 12 5 21 -59.00889 -0.00003 + 91 Torsion 15 1 3 17 -0.01101 0.00001 + 92 Torsion 16 2 4 18 0.38489 0.00001 + 93 Torsion 17 3 4 18 -0.11992 -0.00003 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 787.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 787.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756785659 7.90D-03 1.15D-03 360.0 + 2 -644.6756881748 3.59D-04 6.70D-05 362.4 + 3 -644.6756881808 5.44D-06 1.52D-06 364.0 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675688180769 + One-electron energy = -2441.612392188796 + Two-electron energy = 1010.523127956774 + Nuclear repulsion energy = 786.413576051253 + + Time for solution = 13.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5689 + 5 -11.4238 + 6 -11.4149 + 7 -11.3416 + 8 -11.2776 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4983 + 15 -1.4876 + 16 -1.3915 + 17 -1.3828 + 18 -1.1917 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8777 + 24 -0.8371 + 25 -0.8046 + 26 -0.7347 + 27 -0.7188 + 28 -0.6994 + 29 -0.6935 + 30 -0.6753 + 31 -0.6681 + 32 -0.6480 + 33 -0.6363 + 34 -0.6258 + 35 -0.5915 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5383 + 40 -0.5225 + 41 -0.5197 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4544 + 46 -0.3658 + 47 -0.3539 + 48 0.0742 + 49 0.1279 + 50 0.1697 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498286D+00 + MO Center= -1.4D+00, 5.0D-01, 2.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326916 10 O s 83 0.289324 10 O s + 114 0.224658 13 O s 92 0.208510 11 C s + 65 0.203156 8 O s 69 0.197887 8 O s + 110 0.174840 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487565D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339774 13 O s 110 0.282288 13 O s + 78 0.215070 9 O s 74 0.208621 9 O s + 101 0.201234 12 C s 87 -0.194114 10 O s + 83 -0.170071 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391515D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371414 9 O s 114 0.371869 13 O s + 74 -0.352856 9 O s 110 0.271611 13 O s + 104 -0.212467 12 C pz 73 0.161525 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382760D+00 + MO Center= -2.3D+00, -1.6D-01, 3.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395080 8 O s 87 -0.380495 10 O s + 65 0.344100 8 O s 83 -0.300814 10 O s + 94 -0.180987 11 C py 64 -0.159709 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191655D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202094 6 C s 2 0.183110 1 C s + 56 0.176142 7 C s 11 0.170741 2 C s + 29 0.170462 4 C s 20 0.169314 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073336D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236955 4 C s 47 0.237701 6 C s + 33 -0.159734 4 C s 20 -0.156573 3 C s + 51 0.156827 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064562D+00 + MO Center= 5.8D-01, 9.0D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200412 1 C s 11 -0.187443 2 C s + 38 0.181860 5 C s 42 0.174690 5 C s + 56 -0.163772 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022156D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269576 5 C s 42 0.268046 5 C s + 20 -0.171626 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258213D-01 + MO Center= -2.3D-01, -6.1D-01, -9.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219154 11 C s 29 0.188593 4 C s + 85 -0.162625 10 O py 33 0.159108 4 C s + 84 0.153628 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.777171D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244321 13 O py 20 -0.171003 3 C s + 116 0.153575 13 O py 49 -0.150186 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371277D-01 + MO Center= -6.0D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215532 7 C px 85 -0.207642 10 O py + 48 -0.159385 6 C px 92 0.156188 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045649D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188673 13 O py 58 -0.181634 7 C py + 85 -0.180295 10 O py 94 0.164488 11 C py + 101 0.153909 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346851D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206821 11 C py 85 -0.198221 10 O py + 13 -0.170695 2 C py 22 0.166777 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187602D-01 + MO Center= -8.0D-01, -3.2D-01, -1.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271066 8 O s 84 0.239678 10 O px + 111 -0.184553 13 O px 66 -0.167859 8 O px + 67 -0.158742 8 O py 88 0.153780 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994149D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242377 9 O py 103 0.226762 12 C py + 78 -0.210844 9 O s 77 -0.205167 9 O pz + 41 0.183257 5 C pz 101 0.178410 12 C s + 105 0.174140 12 C s 42 -0.166493 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935408D-01 + MO Center= 2.9D-01, 7.8D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289651 13 O pz 103 -0.188314 12 C py + 117 0.187669 13 O pz 77 -0.180934 9 O pz + 78 -0.181440 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752631D-01 + MO Center= -3.3D-02, -4.1D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.204102 10 O px 57 0.179792 7 C px + 111 0.158754 13 O px 67 -0.154912 8 O py + 69 0.154495 8 O s 22 0.152506 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681006D-01 + MO Center= 3.0D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208654 8 O px 31 0.171802 4 C py + 111 -0.170937 13 O px 30 -0.162883 4 C px + 22 0.158488 3 C py 51 -0.155320 6 C s + 94 -0.150210 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479789D-01 + MO Center= -1.6D+00, 2.5D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.401153 10 O pz 90 0.279781 10 O pz + 95 0.275129 11 C pz 68 0.229791 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362545D-01 + MO Center= 2.7D-01, 5.5D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208501 1 C px 12 0.207935 2 C px + 39 0.170227 5 C px 57 -0.152534 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258317D-01 + MO Center= 6.5D-01, -6.2D-01, -6.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245298 1 C py 13 0.201207 2 C py + 12 0.189486 2 C px 49 -0.187285 6 C py + 122 0.180793 16 H s 120 -0.155853 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914508D-01 + MO Center= -8.9D-01, -4.4D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287010 10 O px 66 0.262819 8 O px + 88 0.185180 10 O px 93 -0.183527 11 C px + 70 0.168649 8 O px 85 0.168946 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852810D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298711 9 O pz 41 0.272403 5 C pz + 113 0.254648 13 O pz 104 -0.217478 12 C pz + 117 0.191227 13 O pz 81 0.180452 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766004D-01 + MO Center= 2.8D-01, 1.8D+00, -8.3D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266536 5 C py 41 0.235823 5 C pz + 130 0.234662 20 H s 22 -0.174291 3 C py + 131 0.170315 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620291D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300445 13 O px 39 -0.282286 5 C px + 115 0.215889 13 O px 21 -0.199392 3 C px + 30 0.184341 4 C px 43 -0.172418 5 C px + 3 0.167216 1 C px 128 0.160060 19 H s + 132 -0.150498 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.383231D-01 + MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221657 4 C py 22 -0.204328 3 C py + 4 0.188140 1 C py 13 -0.186750 2 C py + 124 0.162488 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224869D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226654 9 O px 30 -0.205788 4 C px + 57 -0.203802 7 C px 3 -0.189984 1 C px + 21 0.190923 3 C px 12 0.164764 2 C px + 79 0.160332 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197242D-01 + MO Center= 3.7D-01, -7.4D-01, -9.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218064 13 O pz 86 0.198863 10 O pz + 5 -0.179463 1 C pz 117 0.174117 13 O pz + 32 -0.168833 4 C pz 90 0.162243 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.871897D-01 + MO Center= -1.5D+00, -1.9D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394975 8 O pz 86 -0.320666 10 O pz + 72 0.302888 8 O pz 90 -0.280846 10 O pz + 111 -0.165580 13 O px 95 0.156887 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715366D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311617 13 O px 75 -0.309125 9 O px + 67 0.301174 8 O py 115 0.265144 13 O px + 79 -0.239033 9 O px 71 0.216891 8 O py + 86 -0.183861 10 O pz 51 0.175599 6 C s + 90 -0.155574 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639779D-01 + MO Center= -1.2D+00, -8.2D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354441 8 O py 66 -0.268065 8 O px + 71 0.255815 8 O py 52 -0.244509 6 C px + 75 0.228448 9 O px 89 0.184573 10 O py + 85 0.183552 10 O py 70 -0.182600 8 O px + 48 -0.175770 6 C px 79 0.173564 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543671D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.528115 9 O py 80 0.381496 9 O py + 114 0.187174 13 O s 117 0.184101 13 O pz + 113 0.178701 13 O pz 40 0.157924 5 C py + 42 -0.153152 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657970D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322099 6 C pz 54 0.290930 6 C pz + 32 -0.284047 4 C pz 36 -0.234961 4 C pz + 14 -0.214013 2 C pz 5 0.183928 1 C pz + 18 -0.176164 2 C pz 68 -0.171978 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538624D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296207 3 C pz 59 -0.294857 7 C pz + 27 0.252898 3 C pz 14 -0.241632 2 C pz + 5 0.229154 1 C pz 63 -0.216954 7 C pz + 18 -0.207753 2 C pz 9 0.193203 1 C pz + 113 0.151535 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.423973D-02 + MO Center= -9.0D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426680 4 C pz 54 0.380563 6 C pz + 9 -0.310697 1 C pz 63 -0.277769 7 C pz + 72 -0.267248 8 O pz 95 0.266461 11 C pz + 99 0.267638 11 C pz 32 0.264530 4 C pz + 50 0.217067 6 C pz 68 -0.215366 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.279068D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502863 1 C pz 18 0.488672 2 C pz + 27 -0.480079 3 C pz 63 -0.459676 7 C pz + 59 -0.304473 7 C pz 5 0.272047 1 C pz + 14 0.263962 2 C pz 23 -0.255289 3 C pz + 105 0.150457 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697465D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577812 12 C px 129 0.533299 19 H s + 133 -0.495662 21 H s 102 0.486757 12 C px + 79 -0.451542 9 O px 75 -0.337755 9 O px + 43 0.313541 5 C px 61 -0.291042 7 C px + 15 0.265914 2 C s 51 -0.250167 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116843D-01 + MO Center= -2.2D+00, 1.2D+00, -1.7D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385398 14 H s 87 -0.856338 10 O s + 42 -0.665277 5 C s 129 0.545498 19 H s + 96 0.493489 11 C s 52 0.470112 6 C px + 88 0.454292 10 O px 60 -0.434257 7 C s + 133 0.361725 21 H s 33 -0.333823 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199109D-01 + MO Center= -4.6D-01, -1.1D+00, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602281 11 C pz 36 -0.531014 4 C pz + 95 0.430759 11 C pz 27 0.395280 3 C pz + 18 0.373362 2 C pz 72 -0.367311 8 O pz + 54 -0.336641 6 C pz 68 -0.250986 8 O pz + 32 -0.225511 4 C pz 90 -0.219856 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332750D-01 + MO Center= 1.5D+00, -1.8D+00, -8.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198034 18 H s 33 -1.002024 4 C s + 125 0.965325 17 H s 123 0.912530 16 H s + 24 -0.833963 3 C s 15 -0.606845 2 C s + 42 0.600010 5 C s 121 0.548896 15 H s + 34 -0.499736 4 C px 6 -0.464596 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566517D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360409 5 C s 133 -1.370876 21 H s + 131 -0.992415 20 H s 129 -0.903448 19 H s + 119 0.579620 14 H s 105 -0.518172 12 C s + 123 -0.465709 16 H s 44 0.370086 5 C py + 16 0.342678 2 C px 114 0.325690 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852841D-01 + MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.393185 17 H s 123 -1.374062 16 H s + 24 -1.306628 3 C s 15 0.886104 2 C s + 121 0.862438 15 H s 131 0.856074 20 H s + 26 0.661723 3 C py 16 0.625072 2 C px + 17 0.552254 2 C py 7 0.531077 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953964D-01 + MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413395 20 H s 45 -1.031143 5 C pz + 129 -0.857620 19 H s 127 0.850242 18 H s + 33 -0.800271 4 C s 121 -0.785551 15 H s + 6 0.709197 1 C s 133 -0.672323 21 H s + 123 0.578184 16 H s 24 0.524980 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139279D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.937833 18 H s 123 -1.618810 16 H s + 6 1.432033 1 C s 34 -1.370866 4 C px + 16 1.245142 2 C px 33 -0.873441 4 C s + 60 0.739956 7 C s 35 0.600877 4 C py + 51 -0.592087 6 C s 131 -0.568395 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.203309D-01 + MO Center= 3.1D-01, 2.0D-01, -1.4D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.347246 17 H s 26 1.160482 3 C py + 121 -1.152582 15 H s 43 -1.000357 5 C px + 133 0.969686 21 H s 129 -0.961342 19 H s + 7 -0.863689 1 C px 15 0.809352 2 C s + 62 0.799134 7 C py 16 -0.776160 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305999D-01 + MO Center= 8.4D-02, 5.4D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.395863 15 H s 129 -1.310065 19 H s + 125 -1.137355 17 H s 43 -1.124023 5 C px + 133 1.092564 21 H s 26 -1.067678 3 C py + 7 1.026321 1 C px 60 0.743786 7 C s + 51 -0.711833 6 C s 52 -0.706929 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.516456D-01 + MO Center= 3.4D-01, 4.3D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.722191 12 C s 44 1.071826 5 C py + 15 -0.891803 2 C s 114 -0.873044 13 O s + 121 0.792024 15 H s 131 -0.582472 20 H s + 8 0.523418 1 C py 35 0.518258 4 C py + 9 -0.500426 1 C pz 42 -0.487206 5 C s + + Vector 61 Occ=0.000000D+00 E= 3.710046D-01 + MO Center= 3.6D-01, -9.7D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.668068 15 H s 8 0.654360 1 C py + 62 0.646387 7 C py 54 -0.629147 6 C pz + 24 0.595269 3 C s 114 -0.597556 13 O s + 15 -0.577425 2 C s 35 0.531214 4 C py + 96 -0.511320 11 C s 18 -0.462713 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.064017D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.170257 12 C s 42 -2.008370 5 C s + 44 1.631963 5 C py 107 1.499332 12 C py + 45 -1.003773 5 C pz 108 -0.720939 12 C pz + 33 -0.709822 4 C s 96 0.643881 11 C s + 17 -0.547858 2 C py 16 0.455967 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211458D-01 + MO Center= 4.2D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.845756 7 C s 33 -1.762897 4 C s + 24 1.667988 3 C s 26 1.265941 3 C py + 34 1.142840 4 C px 96 1.090333 11 C s + 51 -1.021823 6 C s 69 -0.999894 8 O s + 15 -0.986832 2 C s 17 -0.940152 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293364D-01 + MO Center= -7.7D-01, -3.7D-01, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.134966 11 C s 6 1.593135 1 C s + 60 -1.351151 7 C s 52 1.093571 6 C px + 25 0.894709 3 C px 33 -0.864356 4 C s + 87 -0.764812 10 O s 89 0.763305 10 O py + 62 0.737393 7 C py 15 0.719184 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577328D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.885854 11 C s 33 1.703687 4 C s + 6 -1.464021 1 C s 69 -1.343082 8 O s + 25 -1.292507 3 C px 97 -1.056118 11 C px + 34 -1.029194 4 C px 17 0.906299 2 C py + 53 -0.851510 6 C py 78 -0.803357 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848422D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.735819 9 O s 108 -1.711495 12 C pz + 60 -1.673092 7 C s 96 1.200476 11 C s + 33 1.126315 4 C s 105 -1.111101 12 C s + 42 -1.052539 5 C s 107 1.027701 12 C py + 8 0.885870 1 C py 16 -0.808550 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984712D-01 + MO Center= 1.1D+00, -1.6D+00, -3.0D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.453237 2 C s 24 -2.415582 3 C s + 35 -2.053829 4 C py 7 1.527875 1 C px + 17 -1.457287 2 C py 6 1.228627 1 C s + 52 -1.204116 6 C px 97 -1.159287 11 C px + 33 -1.061730 4 C s 26 -0.920131 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990684D-01 + MO Center= 5.0D-02, -2.2D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.079896 6 C py 8 1.960711 1 C py + 60 -1.624637 7 C s 108 1.412660 12 C pz + 6 1.253073 1 C s 51 -1.195970 6 C s + 97 -1.174745 11 C px 15 1.164045 2 C s + 24 1.139475 3 C s 78 -1.107246 9 O s + + Vector 69 Occ=0.000000D+00 E= 5.394488D-01 + MO Center= 2.8D-01, 2.6D-01, -3.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.570680 7 C s 51 2.247487 6 C s + 17 -1.559258 2 C py 108 1.453897 12 C pz + 98 1.376954 11 C py 6 -1.295273 1 C s + 116 1.140649 13 O py 8 -1.099258 1 C py + 107 1.062714 12 C py 53 -1.037054 6 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01561516 y = -0.01521548 z = 0.08551074 + + moments of inertia (a.u.) + ------------------ + 2438.666400215508 61.949417876750 43.946209619041 + 61.949417876750 1558.462974611034 -54.462762797859 + 43.946209619041 -54.462762797859 3625.676380976925 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.758117 0.000000 2.290819 + 1 0 1 0 0.243913 0.000000 1.204127 + 1 0 0 1 -0.876540 0.000000 6.250491 + + 2 2 0 0 -53.315656 0.000000 738.245288 + 2 1 1 0 -7.449001 0.000000 -45.290928 + 2 1 0 1 -0.352522 0.000000 -26.345315 + 2 0 2 0 -44.845671 0.000000 1261.520035 + 2 0 1 1 -3.627594 0.000000 15.265855 + 2 0 0 2 -62.315030 0.000000 98.005292 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-5.5D-06 hess= 1.5D-06 energy= -644.675688 mode=downhill + new step= 1.84 predicted energy= -644.675689 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33179489 -2.30561825 0.17440372 + 2 C 6.0000 1.96709300 -0.86207751 -0.33638887 + 3 C 6.0000 0.88790370 -2.95285574 0.14321227 + 4 C 6.0000 2.04146707 -2.22595276 -0.11496357 + 5 C 6.0000 0.43103049 3.44763602 -0.30701653 + 6 C 6.0000 -0.42913654 -0.93132062 -0.04869953 + 7 C 6.0000 0.74305814 -0.22056797 -0.30056742 + 8 O 8.0000 -2.78823932 -1.02146723 0.21805947 + 9 O 8.0000 0.52494702 1.87608114 1.52054235 + 10 O 8.0000 -1.88597162 0.96948448 -0.19838638 + 11 C 6.0000 -1.78927558 -0.36124143 0.00637662 + 12 C 6.0000 0.55411374 2.11363145 0.33958573 + 13 O 8.0000 0.74798601 1.13606548 -0.59944598 + 14 H 1.0000 -2.78522896 1.28220756 -0.12685456 + 15 H 1.0000 -1.23382846 -2.84794834 0.37004548 + 16 H 1.0000 2.84298147 -0.28148997 -0.54125969 + 17 H 1.0000 0.93884244 -4.00907022 0.31652794 + 18 H 1.0000 2.99478111 -2.71618161 -0.14247334 + 19 H 1.0000 -0.40212611 3.43381133 -0.99595033 + 20 H 1.0000 0.28104063 4.20448077 0.44541411 + 21 H 1.0000 1.32596474 3.66662230 -0.87507726 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.3690427349 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.2657028652 1.1783233888 6.2591174296 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 823.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 823.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12450 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756817030 6.62D-03 9.62D-04 375.3 + 2 -644.6756888944 3.59D-04 6.72D-05 378.1 + 3 -644.6756889002 9.38D-06 3.02D-06 379.5 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675688900214 + One-electron energy = -2441.522984014745 + Two-electron energy = 1010.478252379606 + Nuclear repulsion energy = 786.369042734925 + + Time for solution = 15.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5688 + 5 -11.4237 + 6 -11.4149 + 7 -11.3416 + 8 -11.2776 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3828 + 18 -1.1917 + 19 -1.0733 + 20 -1.0646 + 21 -1.0221 + 22 -0.9258 + 23 -0.8778 + 24 -0.8371 + 25 -0.8046 + 26 -0.7347 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6753 + 31 -0.6681 + 32 -0.6480 + 33 -0.6362 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5384 + 40 -0.5225 + 41 -0.5197 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4544 + 46 -0.3658 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498260D+00 + MO Center= -1.4D+00, 5.1D-01, 2.2D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325999 10 O s 83 0.288506 10 O s + 114 0.226328 13 O s 92 0.207891 11 C s + 65 0.202514 8 O s 69 0.197287 8 O s + 110 0.176234 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487614D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.338820 13 O s 110 0.281560 13 O s + 78 0.214356 9 O s 74 0.207965 9 O s + 101 0.200692 12 C s 87 -0.195691 10 O s + 83 -0.171473 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391564D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371458 9 O s 114 0.371823 13 O s + 74 -0.352952 9 O s 110 0.271579 13 O s + 104 -0.212539 12 C pz 73 0.161569 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382757D+00 + MO Center= -2.3D+00, -1.6D-01, 3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395137 8 O s 87 -0.380506 10 O s + 65 0.344151 8 O s 83 -0.300829 10 O s + 94 -0.181043 11 C py 64 -0.159733 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191705D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202076 6 C s 2 0.183143 1 C s + 56 0.176101 7 C s 11 0.170761 2 C s + 29 0.170503 4 C s 20 0.169325 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073334D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.237147 4 C s 47 0.238047 6 C s + 33 -0.159803 4 C s 51 0.157039 6 C s + 20 -0.156165 3 C s + + Vector 20 Occ=2.000000D+00 E=-1.064573D+00 + MO Center= 5.9D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200412 1 C s 11 -0.187211 2 C s + 38 0.181729 5 C s 42 0.174610 5 C s + 56 -0.164367 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022123D+00 + MO Center= 6.0D-01, 1.1D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269898 5 C s 42 0.268375 5 C s + 20 -0.171387 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258226D-01 + MO Center= -2.3D-01, -6.1D-01, -9.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219081 11 C s 29 0.188520 4 C s + 85 -0.162462 10 O py 33 0.159029 4 C s + 84 0.153588 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.778053D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244309 13 O py 20 -0.171077 3 C s + 116 0.153609 13 O py 49 -0.150176 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371120D-01 + MO Center= -5.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215522 7 C px 85 -0.207224 10 O py + 48 -0.159646 6 C px 92 0.156097 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.046253D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188549 13 O py 58 -0.181600 7 C py + 85 -0.180566 10 O py 94 0.164559 11 C py + 101 0.153707 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346594D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206723 11 C py 85 -0.198049 10 O py + 13 -0.170749 2 C py 22 0.166843 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187311D-01 + MO Center= -7.9D-01, -3.2D-01, -1.1D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270969 8 O s 84 0.239432 10 O px + 111 -0.184603 13 O px 66 -0.167737 8 O px + 67 -0.158806 8 O py 88 0.153610 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994324D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242934 9 O py 103 0.227774 12 C py + 78 -0.209925 9 O s 77 -0.204292 9 O pz + 41 0.183347 5 C pz 101 0.178094 12 C s + 105 0.174302 12 C s 42 -0.167210 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935640D-01 + MO Center= 2.8D-01, 7.8D-01, 3.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289375 13 O pz 103 -0.187162 12 C py + 117 0.187570 13 O pz 77 -0.182161 9 O pz + 78 -0.182741 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752765D-01 + MO Center= -3.7D-02, -4.1D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.204316 10 O px 57 0.179752 7 C px + 111 0.158997 13 O px 67 -0.155190 8 O py + 69 0.154863 8 O s 22 0.152235 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681080D-01 + MO Center= 3.0D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208440 8 O px 31 0.171842 4 C py + 111 -0.170924 13 O px 30 -0.163301 4 C px + 22 0.158619 3 C py 51 -0.155535 6 C s + 94 -0.150310 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479628D-01 + MO Center= -1.6D+00, 2.5D-01, -1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.401169 10 O pz 90 0.279784 10 O pz + 95 0.275128 11 C pz 68 0.229700 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.362090D-01 + MO Center= 2.7D-01, 5.2D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208795 1 C px 12 0.208124 2 C px + 39 0.169826 5 C px 57 -0.152605 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258308D-01 + MO Center= 6.5D-01, -6.2D-01, -6.1D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245220 1 C py 13 0.201274 2 C py + 12 0.189281 2 C px 49 -0.187306 6 C py + 122 0.180758 16 H s 120 -0.155808 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914310D-01 + MO Center= -8.9D-01, -4.7D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287072 10 O px 66 0.262773 8 O px + 88 0.185195 10 O px 93 -0.183432 11 C px + 70 0.168628 8 O px 85 0.169058 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852839D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298444 9 O pz 41 0.273562 5 C pz + 113 0.254133 13 O pz 104 -0.217087 12 C pz + 117 0.190867 13 O pz 81 0.180273 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766244D-01 + MO Center= 2.8D-01, 1.8D+00, -8.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266592 5 C py 41 0.234492 5 C pz + 130 0.234001 20 H s 22 -0.174504 3 C py + 131 0.169755 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619969D-01 + MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300347 13 O px 39 -0.282797 5 C px + 115 0.215865 13 O px 21 -0.199049 3 C px + 30 0.184028 4 C px 43 -0.172668 5 C px + 3 0.166833 1 C px 128 0.160288 19 H s + 132 -0.150760 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.384268D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221755 4 C py 22 -0.204498 3 C py + 4 0.188242 1 C py 13 -0.186714 2 C py + 124 0.162679 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224596D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226213 9 O px 30 -0.205816 4 C px + 57 -0.203941 7 C px 21 0.191093 3 C px + 3 -0.189973 1 C px 12 0.164980 2 C px + 79 0.160036 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.197021D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.218052 13 O pz 86 0.198823 10 O pz + 5 -0.179483 1 C pz 117 0.174110 13 O pz + 32 -0.168853 4 C pz 90 0.162183 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.871850D-01 + MO Center= -1.5D+00, -1.9D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394994 8 O pz 86 -0.320810 10 O pz + 72 0.302910 8 O pz 90 -0.280958 10 O pz + 111 -0.165355 13 O px 95 0.156889 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715364D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311508 13 O px 75 -0.309373 9 O px + 67 0.301107 8 O py 115 0.265120 13 O px + 79 -0.239218 9 O px 71 0.216848 8 O py + 86 -0.183759 10 O pz 51 0.175506 6 C s + 90 -0.155501 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639657D-01 + MO Center= -1.2D+00, -8.3D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354012 8 O py 66 -0.268296 8 O px + 71 0.255530 8 O py 52 -0.244345 6 C px + 75 0.228149 9 O px 89 0.184501 10 O py + 70 -0.182791 8 O px 85 0.183486 10 O py + 48 -0.175782 6 C px 79 0.173347 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543552D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527984 9 O py 80 0.381379 9 O py + 114 0.187207 13 O s 117 0.183782 13 O pz + 113 0.178335 13 O pz 40 0.157945 5 C py + 42 -0.153207 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.658270D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321915 6 C pz 54 0.290701 6 C pz + 32 -0.283886 4 C pz 36 -0.234799 4 C pz + 14 -0.214485 2 C pz 5 0.184439 1 C pz + 18 -0.176568 2 C pz 68 -0.171913 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538482D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296312 3 C pz 59 -0.295036 7 C pz + 27 0.252965 3 C pz 14 -0.241108 2 C pz + 5 0.228672 1 C pz 63 -0.217042 7 C pz + 18 -0.207390 2 C pz 9 0.192850 1 C pz + 113 0.151726 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.427441D-02 + MO Center= -9.1D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426501 4 C pz 54 0.380540 6 C pz + 9 -0.310470 1 C pz 63 -0.277945 7 C pz + 72 -0.267249 8 O pz 95 0.266492 11 C pz + 99 0.267712 11 C pz 32 0.264399 4 C pz + 50 0.217061 6 C pz 68 -0.215377 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278860D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502855 1 C pz 18 0.488587 2 C pz + 27 -0.479827 3 C pz 63 -0.459307 7 C pz + 59 -0.304320 7 C pz 5 0.272030 1 C pz + 14 0.263956 2 C pz 23 -0.255160 3 C pz + 105 0.150586 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697678D-01 + MO Center= 5.4D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577707 12 C px 129 0.533935 19 H s + 133 -0.494943 21 H s 102 0.486567 12 C px + 79 -0.451518 9 O px 75 -0.337715 9 O px + 43 0.313463 5 C px 61 -0.290652 7 C px + 15 0.266151 2 C s 51 -0.249946 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116791D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385695 14 H s 87 -0.856508 10 O s + 42 -0.664305 5 C s 129 0.544518 19 H s + 96 0.493313 11 C s 52 0.469875 6 C px + 88 0.454547 10 O px 60 -0.434014 7 C s + 133 0.361443 21 H s 33 -0.333671 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199218D-01 + MO Center= -4.6D-01, -1.1D+00, -1.4D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602361 11 C pz 36 -0.530764 4 C pz + 95 0.430756 11 C pz 27 0.394806 3 C pz + 18 0.373550 2 C pz 72 -0.367327 8 O pz + 54 -0.336828 6 C pz 68 -0.250997 8 O pz + 32 -0.225396 4 C pz 90 -0.219772 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332775D-01 + MO Center= 1.5D+00, -1.8D+00, -8.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198195 18 H s 33 -1.002446 4 C s + 125 0.965056 17 H s 123 0.912884 16 H s + 24 -0.833830 3 C s 15 -0.606375 2 C s + 42 0.599738 5 C s 121 0.548283 15 H s + 34 -0.499556 4 C px 6 -0.464609 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566217D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360652 5 C s 133 -1.371400 21 H s + 131 -0.991419 20 H s 129 -0.904433 19 H s + 119 0.578878 14 H s 105 -0.518376 12 C s + 123 -0.465269 16 H s 44 0.369855 5 C py + 16 0.342072 2 C px 114 0.325900 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853106D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.394509 17 H s 123 -1.374324 16 H s + 24 -1.307485 3 C s 15 0.886530 2 C s + 121 0.862198 15 H s 131 0.854765 20 H s + 26 0.662634 3 C py 16 0.624950 2 C px + 17 0.552440 2 C py 7 0.530980 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954085D-01 + MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413832 20 H s 45 -1.031794 5 C pz + 129 -0.858375 19 H s 127 0.849529 18 H s + 33 -0.799650 4 C s 121 -0.785198 15 H s + 6 0.708633 1 C s 133 -0.671000 21 H s + 123 0.577882 16 H s 24 0.524680 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139642D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.938681 18 H s 123 -1.618680 16 H s + 6 1.432432 1 C s 34 -1.371832 4 C px + 16 1.245308 2 C px 33 -0.872715 4 C s + 60 0.740754 7 C s 35 0.601438 4 C py + 51 -0.593472 6 C s 131 -0.569404 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202900D-01 + MO Center= 3.1D-01, 2.3D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.341397 17 H s 26 1.155583 3 C py + 121 -1.144566 15 H s 43 -1.004459 5 C px + 133 0.974135 21 H s 129 -0.965288 19 H s + 7 -0.858965 1 C px 15 0.805776 2 C s + 62 0.795824 7 C py 16 -0.772943 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305890D-01 + MO Center= 8.1D-02, 5.2D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.402382 15 H s 129 -1.305465 19 H s + 125 -1.142741 17 H s 43 -1.118940 5 C px + 133 1.087395 21 H s 26 -1.072305 3 C py + 7 1.031164 1 C px 60 0.746147 7 C s + 51 -0.713111 6 C s 52 -0.708087 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.515612D-01 + MO Center= 3.4D-01, 4.3D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.717393 12 C s 44 1.069913 5 C py + 15 -0.895053 2 C s 114 -0.871615 13 O s + 121 0.795985 15 H s 131 -0.582942 20 H s + 8 0.524465 1 C py 35 0.518340 4 C py + 9 -0.501273 1 C pz 60 0.489024 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.711800D-01 + MO Center= 3.6D-01, -9.7D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.665985 15 H s 8 0.652898 1 C py + 62 0.646046 7 C py 54 -0.630213 6 C pz + 114 -0.598303 13 O s 24 0.593085 3 C s + 15 -0.575673 2 C s 35 0.529713 4 C py + 96 -0.513079 11 C s 18 -0.463226 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.063418D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.171643 12 C s 42 -2.008397 5 C s + 44 1.632795 5 C py 107 1.499239 12 C py + 45 -1.003357 5 C pz 108 -0.721167 12 C pz + 33 -0.707908 4 C s 96 0.643346 11 C s + 17 -0.546211 2 C py 16 0.456076 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211621D-01 + MO Center= 4.2D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.845135 7 C s 33 -1.765364 4 C s + 24 1.667687 3 C s 26 1.265791 3 C py + 34 1.143165 4 C px 96 1.093576 11 C s + 51 -1.024137 6 C s 69 -0.999899 8 O s + 15 -0.985048 2 C s 17 -0.942092 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293595D-01 + MO Center= -7.7D-01, -3.7D-01, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.136706 11 C s 6 1.590929 1 C s + 60 -1.352347 7 C s 52 1.094503 6 C px + 25 0.892337 3 C px 33 -0.861694 4 C s + 87 -0.765080 10 O s 89 0.763314 10 O py + 62 0.739194 7 C py 15 0.721178 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577815D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.881912 11 C s 33 1.705736 4 C s + 6 -1.468852 1 C s 69 -1.342318 8 O s + 25 -1.294866 3 C px 97 -1.056220 11 C px + 34 -1.029673 4 C px 17 0.906492 2 C py + 53 -0.852638 6 C py 78 -0.801815 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848325D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.735987 9 O s 108 -1.710963 12 C pz + 60 -1.672006 7 C s 96 1.197092 11 C s + 33 1.123077 4 C s 105 -1.113601 12 C s + 42 -1.050686 5 C s 107 1.027176 12 C py + 8 0.887681 1 C py 16 -0.812355 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984895D-01 + MO Center= 1.1D+00, -1.6D+00, -3.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.491130 2 C s 24 -2.380381 3 C s + 35 -2.064318 4 C py 7 1.514576 1 C px + 17 -1.449345 2 C py 6 1.267793 1 C s + 52 -1.225493 6 C px 97 -1.195199 11 C px + 33 -1.069498 4 C s 26 -0.907672 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990907D-01 + MO Center= 5.9D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.069361 6 C py 8 1.956604 1 C py + 60 -1.641120 7 C s 108 1.433077 12 C pz + 24 1.221120 3 C s 6 1.210695 1 C s + 51 -1.192705 6 C s 97 -1.134592 11 C px + 78 -1.123555 9 O s 15 1.079973 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.395031D-01 + MO Center= 2.8D-01, 2.6D-01, -3.2D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.573447 7 C s 51 2.247806 6 C s + 17 -1.559587 2 C py 108 1.454676 12 C pz + 98 1.380407 11 C py 6 -1.299327 1 C s + 116 1.139706 13 O py 8 -1.098836 1 C py + 107 1.063084 12 C py 53 -1.037786 6 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 9 0 4608 4608 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01591397 y = -0.01552396 z = 0.08561681 + + moments of inertia (a.u.) + ------------------ + 2439.367353051672 61.440464915249 44.005498291224 + 61.440464915249 1558.645696025613 -54.577625999304 + 44.005498291224 -54.577625999304 3626.287261357472 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.758818 0.000000 2.265703 + 1 0 1 0 0.244035 0.000000 1.178323 + 1 0 0 1 -0.878327 0.000000 6.259117 + + 2 2 0 0 -53.310749 0.000000 738.274507 + 2 1 1 0 -7.444321 0.000000 -45.009770 + 2 1 0 1 -0.343671 0.000000 -26.387071 + 2 0 2 0 -44.854257 0.000000 1261.823654 + 2 0 1 1 -3.633939 0.000000 15.312286 + 2 0 0 2 -62.311519 0.000000 98.085237 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.627001 -4.356987 0.329575 0.000021 0.000050 0.000064 + 2 C 3.717267 -1.629090 -0.635683 -0.000058 -0.000464 0.000084 + 3 C 1.677895 -5.580088 0.270632 -0.000016 0.000211 0.000021 + 4 C 3.857813 -4.206441 -0.217250 -0.000152 0.000234 -0.000046 + 5 C 0.814530 6.515087 -0.580177 -0.000159 0.000083 0.000328 + 6 C -0.810950 -1.759941 -0.092029 -0.000040 -0.000703 -0.000040 + 7 C 1.404176 -0.416813 -0.567990 0.000040 0.000449 -0.000079 + 8 O -5.269008 -1.930293 0.412073 -0.000051 -0.000181 0.000098 + 9 O 0.992006 3.545279 2.873408 0.000124 0.000162 -0.000263 + 10 O -3.563970 1.832060 -0.374896 -0.000002 0.000060 -0.000013 + 11 C -3.381241 -0.682647 0.012050 0.000110 0.000099 -0.000162 + 12 C 1.047123 3.994184 0.641724 0.000158 -0.000374 -0.000034 + 13 O 1.413489 2.146852 -1.132789 -0.000040 0.000004 0.000311 + 14 H -5.263320 2.423021 -0.239720 -0.000024 0.000062 0.000073 + 15 H -2.331598 -5.381842 0.699285 -0.000026 0.000075 -0.000034 + 16 H 5.372456 -0.531939 -1.022832 0.000041 0.000070 0.000022 + 17 H 1.774155 -7.576044 0.598151 -0.000019 -0.000001 -0.000063 + 18 H 5.659316 -5.132839 -0.269236 0.000020 0.000053 0.000035 + 19 H -0.759908 6.488963 -1.882073 -0.000033 0.000034 -0.000146 + 20 H 0.531090 7.945317 0.841711 -0.000016 -0.000038 -0.000120 + 21 H 2.505710 6.928911 -1.653656 0.000124 0.000115 -0.000035 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.09 | + ---------------------------------------- + | WALL | 0.07 | 15.09 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -644.67568890 -4.7D-06 0.00032 0.00009 0.00393 0.01155 862.7 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38114 -0.00014 + 2 Stretch 1 6 1.39569 -0.00031 + 3 Stretch 1 15 1.07054 -0.00002 + 4 Stretch 2 4 1.38373 -0.00032 + 5 Stretch 2 7 1.38242 -0.00007 + 6 Stretch 2 16 1.07062 0.00007 + 7 Stretch 3 4 1.38771 -0.00004 + 8 Stretch 3 17 1.07155 -0.00001 + 9 Stretch 4 18 1.07233 -0.00001 + 10 Stretch 5 12 1.48755 0.00017 + 11 Stretch 5 19 1.08119 0.00012 + 12 Stretch 5 20 1.07771 -0.00011 + 13 Stretch 5 21 1.08238 0.00014 + 14 Stretch 6 7 1.39379 0.00024 + 15 Stretch 6 11 1.47581 -0.00002 + 16 Stretch 7 13 1.38917 -0.00002 + 17 Stretch 8 11 1.21599 0.00016 + 18 Stretch 9 12 1.20496 -0.00029 + 19 Stretch 10 11 1.34986 0.00011 + 20 Stretch 10 14 0.95476 0.00005 + 21 Stretch 12 13 1.36931 -0.00023 + 22 Bend 1 3 4 119.52677 0.00007 + 23 Bend 1 3 17 120.01624 -0.00004 + 24 Bend 1 6 7 118.18746 0.00003 + 25 Bend 1 6 11 116.01944 -0.00006 + 26 Bend 2 4 3 120.09181 0.00007 + 27 Bend 2 4 18 119.62232 -0.00006 + 28 Bend 2 7 6 120.84403 -0.00016 + 29 Bend 2 7 13 116.38897 -0.00002 + 30 Bend 3 1 6 121.29367 -0.00003 + 31 Bend 3 1 15 120.71895 0.00006 + 32 Bend 3 4 18 120.28579 -0.00001 + 33 Bend 4 2 7 120.05519 0.00002 + 34 Bend 4 2 16 121.40978 0.00001 + 35 Bend 4 3 17 120.45695 -0.00003 + 36 Bend 5 12 9 126.92761 -0.00009 + 37 Bend 5 12 13 110.72289 0.00008 + 38 Bend 6 1 15 117.98731 -0.00003 + 39 Bend 6 7 13 122.67409 0.00018 + 40 Bend 6 11 8 123.63484 -0.00010 + 41 Bend 6 11 10 116.17844 0.00005 + 42 Bend 7 2 16 118.53463 -0.00003 + 43 Bend 7 6 11 125.79310 0.00003 + 44 Bend 7 13 12 123.30835 0.00019 + 45 Bend 8 11 10 120.18647 0.00005 + 46 Bend 9 12 13 122.32982 0.00001 + 47 Bend 11 10 14 112.27190 0.00003 + 48 Bend 12 5 19 109.22440 0.00004 + 49 Bend 12 5 20 109.74393 0.00003 + 50 Bend 12 5 21 109.94695 0.00003 + 51 Bend 19 5 20 110.28007 -0.00002 + 52 Bend 19 5 21 107.77675 -0.00003 + 53 Bend 20 5 21 109.84081 -0.00004 + 54 Torsion 1 3 4 2 0.13351 -0.00001 + 55 Torsion 1 3 4 18 -179.97226 -0.00001 + 56 Torsion 1 6 7 2 0.39665 -0.00000 + 57 Torsion 1 6 7 13 176.76386 -0.00002 + 58 Torsion 1 6 11 8 -0.69146 0.00002 + 59 Torsion 1 6 11 10 179.49048 -0.00005 + 60 Torsion 2 4 3 17 -179.93578 -0.00002 + 61 Torsion 2 7 6 11 -179.61669 -0.00003 + 62 Torsion 2 7 13 12 -107.92001 0.00007 + 63 Torsion 3 1 6 7 -0.24806 -0.00000 + 64 Torsion 3 1 6 11 179.76398 0.00002 + 65 Torsion 3 4 2 7 0.01384 0.00001 + 66 Torsion 3 4 2 16 -179.75405 -0.00000 + 67 Torsion 4 2 7 6 -0.28474 0.00000 + 68 Torsion 4 2 7 13 -176.87138 0.00001 + 69 Torsion 4 3 1 6 -0.01327 0.00001 + 70 Torsion 4 3 1 15 179.89105 0.00000 + 71 Torsion 5 12 13 7 -172.34015 0.00007 + 72 Torsion 6 1 3 17 -179.94428 0.00001 + 73 Torsion 6 7 2 16 179.48977 0.00001 + 74 Torsion 6 7 13 12 75.56160 0.00009 + 75 Torsion 6 11 10 14 -178.42522 0.00007 + 76 Torsion 7 2 4 18 -179.88110 0.00001 + 77 Torsion 7 6 1 15 179.84510 0.00001 + 78 Torsion 7 6 11 8 179.32162 0.00004 + 79 Torsion 7 6 11 10 -0.49644 -0.00003 + 80 Torsion 7 13 12 9 9.17011 0.00006 + 81 Torsion 8 11 10 14 1.75002 -0.00000 + 82 Torsion 9 12 5 19 -122.49469 -0.00003 + 83 Torsion 9 12 5 20 -1.48611 -0.00001 + 84 Torsion 9 12 5 21 119.43653 -0.00003 + 85 Torsion 11 6 1 15 -0.14287 0.00003 + 86 Torsion 11 6 7 13 -3.24948 -0.00004 + 87 Torsion 13 7 2 16 2.90313 0.00002 + 88 Torsion 13 12 5 19 59.10173 -0.00004 + 89 Torsion 13 12 5 20 -179.88969 -0.00003 + 90 Torsion 13 12 5 21 -58.96706 -0.00004 + 91 Torsion 15 1 3 17 -0.03997 0.00001 + 92 Torsion 16 2 4 18 0.35102 -0.00000 + 93 Torsion 17 3 4 18 -0.04155 -0.00002 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 862.9s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 862.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756799747 8.82D-03 1.25D-03 404.6 + 2 -644.6756916206 3.60D-04 6.79D-05 407.0 + 3 -644.6756916265 5.22D-06 1.74D-06 408.7 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675691626467 + One-electron energy = -2441.645464385148 + Two-electron energy = 1010.539958255311 + Nuclear repulsion energy = 786.429814503370 + + Time for solution = 13.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5688 + 5 -11.4237 + 6 -11.4149 + 7 -11.3416 + 8 -11.2776 + 9 -11.2688 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4983 + 15 -1.4876 + 16 -1.3915 + 17 -1.3828 + 18 -1.1917 + 19 -1.0733 + 20 -1.0645 + 21 -1.0221 + 22 -0.9258 + 23 -0.8777 + 24 -0.8371 + 25 -0.8046 + 26 -0.7346 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6362 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5385 + 40 -0.5224 + 41 -0.5197 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3658 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498305D+00 + MO Center= -1.4D+00, 5.0D-01, 6.0D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326889 10 O s 83 0.289291 10 O s + 114 0.224520 13 O s 92 0.208638 11 C s + 65 0.203397 8 O s 69 0.198102 8 O s + 110 0.174694 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487580D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340088 13 O s 110 0.282509 13 O s + 78 0.215014 9 O s 74 0.208546 9 O s + 101 0.201274 12 C s 87 -0.193752 10 O s + 83 -0.169808 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391489D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371516 9 O s 114 0.371695 13 O s + 74 -0.352955 9 O s 110 0.271501 13 O s + 104 -0.212473 12 C pz 73 0.161571 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382771D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394936 8 O s 87 -0.380692 10 O s + 65 0.343983 8 O s 83 -0.300984 10 O s + 94 -0.180954 11 C py 64 -0.159656 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191654D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202124 6 C s 2 0.183120 1 C s + 56 0.176145 7 C s 11 0.170731 2 C s + 29 0.170456 4 C s 20 0.169300 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073321D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.237025 4 C s 47 0.237768 6 C s + 33 -0.159713 4 C s 20 -0.156548 3 C s + 51 0.156747 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064534D+00 + MO Center= 5.9D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200435 1 C s 11 -0.187421 2 C s + 38 0.181789 5 C s 42 0.174665 5 C s + 56 -0.163870 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022131D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269701 5 C s 42 0.268187 5 C s + 20 -0.171530 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257926D-01 + MO Center= -2.3D-01, -6.1D-01, -9.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219102 11 C s 29 0.188551 4 C s + 85 -0.162462 10 O py 33 0.159063 4 C s + 84 0.153667 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.777121D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244221 13 O py 20 -0.171086 3 C s + 116 0.153556 13 O py 49 -0.150157 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371404D-01 + MO Center= -5.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215493 7 C px 85 -0.207150 10 O py + 48 -0.159717 6 C px 92 0.156147 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045689D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188466 13 O py 58 -0.181507 7 C py + 85 -0.180600 10 O py 94 0.164651 11 C py + 101 0.153801 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346367D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206686 11 C py 85 -0.198105 10 O py + 13 -0.170615 2 C py 22 0.166861 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187332D-01 + MO Center= -8.0D-01, -3.2D-01, -1.7D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271082 8 O s 84 0.239592 10 O px + 111 -0.184639 13 O px 66 -0.168004 8 O px + 67 -0.158608 8 O py 88 0.153731 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994145D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242701 9 O py 103 0.226863 12 C py + 78 -0.210535 9 O s 77 -0.204620 9 O pz + 41 0.183289 5 C pz 101 0.178226 12 C s + 105 0.174109 12 C s 42 -0.166582 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935804D-01 + MO Center= 2.8D-01, 7.8D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289517 13 O pz 103 -0.187870 12 C py + 117 0.187561 13 O pz 77 -0.181086 9 O pz + 78 -0.181744 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752407D-01 + MO Center= -3.2D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203964 10 O px 57 0.179823 7 C px + 111 0.158712 13 O px 67 -0.154813 8 O py + 69 0.154415 8 O s 22 0.152307 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681032D-01 + MO Center= 3.0D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.208794 8 O px 31 0.171912 4 C py + 111 -0.171157 13 O px 30 -0.162837 4 C px + 22 0.158411 3 C py 51 -0.155438 6 C s + 94 -0.150229 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479915D-01 + MO Center= -1.6D+00, 2.5D-01, -1.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400803 10 O pz 90 0.279534 10 O pz + 95 0.274953 11 C pz 68 0.229462 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361861D-01 + MO Center= 2.6D-01, 5.2D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208613 1 C px 12 0.208089 2 C px + 39 0.169664 5 C px 57 -0.152476 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258059D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245165 1 C py 13 0.201101 2 C py + 12 0.189166 2 C px 49 -0.187343 6 C py + 122 0.180689 16 H s 120 -0.155738 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914352D-01 + MO Center= -8.9D-01, -4.6D-02, -5.6D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287170 10 O px 66 0.262872 8 O px + 88 0.185272 10 O px 93 -0.183499 11 C px + 70 0.168672 8 O px 85 0.168953 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.852954D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298428 9 O pz 41 0.273570 5 C pz + 113 0.254005 13 O pz 104 -0.217033 12 C pz + 117 0.190743 13 O pz 81 0.180289 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766399D-01 + MO Center= 2.8D-01, 1.8D+00, -8.2D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266515 5 C py 41 0.234394 5 C pz + 130 0.233880 20 H s 22 -0.174657 3 C py + 131 0.169660 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619845D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300425 13 O px 39 -0.282487 5 C px + 115 0.215903 13 O px 21 -0.199148 3 C px + 30 0.184212 4 C px 43 -0.172495 5 C px + 3 0.166841 1 C px 128 0.160239 19 H s + 132 -0.150473 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.384531D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221723 4 C py 22 -0.204144 3 C py + 4 0.188177 1 C py 13 -0.186574 2 C py + 124 0.162534 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224388D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226088 9 O px 30 -0.205764 4 C px + 57 -0.203904 7 C px 21 0.190964 3 C px + 3 -0.189908 1 C px 12 0.164757 2 C px + 79 0.159938 9 O px 7 -0.150016 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.196516D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217863 13 O pz 86 0.198858 10 O pz + 5 -0.179514 1 C pz 117 0.173965 13 O pz + 32 -0.168892 4 C pz 90 0.162197 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872165D-01 + MO Center= -1.5D+00, -1.8D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394707 8 O pz 86 -0.320497 10 O pz + 72 0.302671 8 O pz 90 -0.280678 10 O pz + 111 -0.166131 13 O px 95 0.156775 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715225D-01 + MO Center= -6.2D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311010 13 O px 75 -0.308917 9 O px + 67 0.301615 8 O py 115 0.264676 13 O px + 79 -0.238849 9 O px 71 0.217210 8 O py + 86 -0.184496 10 O pz 51 0.175540 6 C s + 90 -0.156180 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639668D-01 + MO Center= -1.2D+00, -6.3D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353731 8 O py 66 -0.267774 8 O px + 71 0.255306 8 O py 52 -0.244203 6 C px + 75 0.228456 9 O px 89 0.184585 10 O py + 85 0.183622 10 O py 70 -0.182401 8 O px + 48 -0.175526 6 C px 79 0.173583 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543447D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527763 9 O py 80 0.381223 9 O py + 114 0.187126 13 O s 117 0.183839 13 O pz + 113 0.178402 13 O pz 40 0.158047 5 C py + 42 -0.153133 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.658025D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322018 6 C pz 54 0.290755 6 C pz + 32 -0.283919 4 C pz 36 -0.234842 4 C pz + 14 -0.213904 2 C pz 5 0.183854 1 C pz + 18 -0.176118 2 C pz 68 -0.171832 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538302D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296002 3 C pz 59 -0.294766 7 C pz + 27 0.252740 3 C pz 14 -0.241525 2 C pz + 5 0.229035 1 C pz 63 -0.216837 7 C pz + 18 -0.207790 2 C pz 9 0.193117 1 C pz + 113 0.151565 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.428546D-02 + MO Center= -9.0D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426393 4 C pz 54 0.380588 6 C pz + 9 -0.310543 1 C pz 63 -0.277728 7 C pz + 72 -0.267160 8 O pz 95 0.266338 11 C pz + 99 0.267522 11 C pz 32 0.264350 4 C pz + 50 0.217073 6 C pz 68 -0.215295 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278691D-01 + MO Center= 8.0D-01, -1.5D+00, -6.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502520 1 C pz 18 0.488294 2 C pz + 27 -0.479471 3 C pz 63 -0.459034 7 C pz + 59 -0.304264 7 C pz 5 0.271886 1 C pz + 14 0.263839 2 C pz 23 -0.254998 3 C pz + 105 0.150769 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697623D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577558 12 C px 129 0.534620 19 H s + 133 -0.494195 21 H s 102 0.486392 12 C px + 79 -0.451325 9 O px 75 -0.337554 9 O px + 43 0.313314 5 C px 61 -0.289894 7 C px + 15 0.266072 2 C s 51 -0.249635 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117240D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385451 14 H s 87 -0.856364 10 O s + 42 -0.664814 5 C s 129 0.544499 19 H s + 96 0.493800 11 C s 52 0.470473 6 C px + 88 0.454292 10 O px 60 -0.434520 7 C s + 133 0.362738 21 H s 33 -0.334376 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199348D-01 + MO Center= -4.6D-01, -1.1D+00, -1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.602192 11 C pz 36 -0.530496 4 C pz + 95 0.430815 11 C pz 27 0.394773 3 C pz + 18 0.373227 2 C pz 72 -0.367412 8 O pz + 54 -0.336057 6 C pz 68 -0.251019 8 O pz + 32 -0.225308 4 C pz 90 -0.219520 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.332924D-01 + MO Center= 1.5D+00, -1.8D+00, -8.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198031 18 H s 33 -1.002166 4 C s + 125 0.964987 17 H s 123 0.912034 16 H s + 24 -0.833897 3 C s 15 -0.606039 2 C s + 42 0.601118 5 C s 121 0.548540 15 H s + 34 -0.499268 4 C px 6 -0.464443 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566547D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360406 5 C s 133 -1.371127 21 H s + 131 -0.992111 20 H s 129 -0.903751 19 H s + 119 0.579553 14 H s 105 -0.517616 12 C s + 123 -0.465138 16 H s 44 0.370180 5 C py + 16 0.341634 2 C px 114 0.325921 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853161D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.393994 17 H s 123 -1.373930 16 H s + 24 -1.306789 3 C s 15 0.886292 2 C s + 121 0.861563 15 H s 131 0.855559 20 H s + 26 0.662263 3 C py 16 0.624441 2 C px + 17 0.552241 2 C py 7 0.530346 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954113D-01 + MO Center= 5.4D-01, 1.6D+00, -5.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413060 20 H s 45 -1.031573 5 C pz + 129 -0.856546 19 H s 127 0.850141 18 H s + 33 -0.800198 4 C s 121 -0.786064 15 H s + 6 0.709286 1 C s 133 -0.673275 21 H s + 123 0.578982 16 H s 24 0.525898 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139479D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.936944 18 H s 123 -1.618818 16 H s + 6 1.432678 1 C s 34 -1.369886 4 C px + 16 1.243410 2 C px 33 -0.872671 4 C s + 60 0.738702 7 C s 35 0.600849 4 C py + 51 -0.592269 6 C s 131 -0.570970 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202780D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.343725 17 H s 26 1.158537 3 C py + 121 -1.145871 15 H s 43 -1.002579 5 C px + 133 0.970995 21 H s 129 -0.964770 19 H s + 7 -0.861004 1 C px 15 0.804131 2 C s + 62 0.799150 7 C py 16 -0.777640 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305861D-01 + MO Center= 8.0D-02, 5.3D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.400629 15 H s 129 -1.308278 19 H s + 125 -1.140464 17 H s 43 -1.120506 5 C px + 133 1.088193 21 H s 26 -1.069594 3 C py + 7 1.028819 1 C px 60 0.745975 7 C s + 51 -0.711843 6 C s 52 -0.707817 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.514986D-01 + MO Center= 3.4D-01, 4.2D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.713805 12 C s 44 1.068435 5 C py + 15 -0.896387 2 C s 114 -0.870389 13 O s + 121 0.796866 15 H s 131 -0.582466 20 H s + 8 0.524280 1 C py 35 0.518602 4 C py + 9 -0.502171 1 C pz 60 0.487268 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.713122D-01 + MO Center= 3.6D-01, -9.7D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.662529 15 H s 8 0.652748 1 C py + 62 0.647489 7 C py 54 -0.630826 6 C pz + 114 -0.599979 13 O s 24 0.593927 3 C s + 15 -0.575208 2 C s 35 0.529935 4 C py + 96 -0.513736 11 C s 18 -0.462867 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062861D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.176516 12 C s 42 -2.006999 5 C s + 44 1.633256 5 C py 107 1.497365 12 C py + 45 -1.003163 5 C pz 108 -0.717806 12 C pz + 33 -0.708110 4 C s 96 0.647017 11 C s + 17 -0.545569 2 C py 16 0.455738 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211400D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846061 7 C s 33 -1.764497 4 C s + 24 1.667762 3 C s 26 1.265988 3 C py + 34 1.142730 4 C px 96 1.091035 11 C s + 51 -1.023027 6 C s 69 -0.999812 8 O s + 15 -0.986246 2 C s 17 -0.941215 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293438D-01 + MO Center= -7.7D-01, -3.7D-01, 5.8D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.132268 11 C s 6 1.591869 1 C s + 60 -1.350107 7 C s 52 1.093977 6 C px + 25 0.894403 3 C px 33 -0.864501 4 C s + 87 -0.764300 10 O s 89 0.762451 10 O py + 62 0.739635 7 C py 15 0.716403 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577492D-01 + MO Center= -4.2D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.886318 11 C s 33 1.701855 4 C s + 6 -1.466065 1 C s 69 -1.342233 8 O s + 25 -1.291956 3 C px 97 -1.054788 11 C px + 34 -1.028553 4 C px 17 0.904130 2 C py + 53 -0.852081 6 C py 78 -0.805203 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848491D-01 + MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.730749 9 O s 108 -1.703964 12 C pz + 60 -1.673559 7 C s 96 1.201045 11 C s + 33 1.123399 4 C s 105 -1.109134 12 C s + 42 -1.051430 5 C s 107 1.031285 12 C py + 8 0.893227 1 C py 16 -0.815739 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984811D-01 + MO Center= 1.1D+00, -1.6D+00, -3.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.497220 2 C s 24 -2.370927 3 C s + 35 -2.064677 4 C py 7 1.510014 1 C px + 17 -1.446952 2 C py 6 1.274270 1 C s + 52 -1.227236 6 C px 97 -1.201935 11 C px + 33 -1.070543 4 C s 26 -0.904577 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.990034D-01 + MO Center= 6.2D-02, -1.8D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.062169 6 C py 8 1.950411 1 C py + 60 -1.633374 7 C s 108 1.445431 12 C pz + 24 1.232780 3 C s 6 1.198365 1 C s + 51 -1.185851 6 C s 78 -1.133372 9 O s + 97 -1.125997 11 C px 15 1.063747 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.393622D-01 + MO Center= 2.8D-01, 2.6D-01, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.575173 7 C s 51 2.247991 6 C s + 17 -1.559573 2 C py 108 1.452731 12 C pz + 98 1.379369 11 C py 6 -1.300554 1 C s + 116 1.139640 13 O py 8 -1.102903 1 C py + 107 1.060914 12 C py 53 -1.042070 6 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01612669 y = -0.01543898 z = 0.08536087 + + moments of inertia (a.u.) + ------------------ + 2438.466824365610 62.696956246431 44.406615386355 + 62.696956246431 1558.528718463103 -54.231428114748 + 44.406615386355 -54.231428114748 3624.847545396664 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.88 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.760365 0.000000 2.247512 + 1 0 1 0 0.244287 0.000000 1.185310 + 1 0 0 1 -0.878648 0.000000 6.237268 + + 2 2 0 0 -53.310689 0.000000 738.106180 + 2 1 1 0 -7.435636 0.000000 -45.659567 + 2 1 0 1 -0.330253 0.000000 -26.596834 + 2 0 2 0 -44.842460 0.000000 1261.245814 + 2 0 1 1 -3.631271 0.000000 15.141131 + 2 0 0 2 -62.309502 0.000000 98.197607 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-3.6D-06 hess= 9.1D-07 energy= -644.675692 mode=downhill + new step= 1.99 predicted energy= -644.675693 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33077012 -2.30420612 0.17779892 + 2 C 6.0000 1.96768825 -0.86271155 -0.34015463 + 3 C 6.0000 0.88860343 -2.95244746 0.14551974 + 4 C 6.0000 2.04207265 -2.22664760 -0.11680838 + 5 C 6.0000 0.43034789 3.44694554 -0.30464435 + 6 C 6.0000 -0.42825266 -0.92992343 -0.04734825 + 7 C 6.0000 0.74383790 -0.22074116 -0.30209598 + 8 O 8.0000 -2.78795777 -1.01795282 0.21855947 + 9 O 8.0000 0.51847532 1.87147114 1.52040503 + 10 O 8.0000 -1.88502593 0.97066503 -0.20261155 + 11 C 6.0000 -1.78842228 -0.35935019 0.00630674 + 12 C 6.0000 0.55172907 2.11197467 0.33993483 + 13 O 8.0000 0.74879522 1.13613553 -0.60071554 + 14 H 1.0000 -2.78446728 1.28312194 -0.13381480 + 15 H 1.0000 -1.23250980 -2.84601809 0.37632081 + 16 H 1.0000 2.84322889 -0.28288782 -0.54797917 + 17 H 1.0000 0.93945028 -4.00826649 0.32127107 + 18 H 1.0000 2.99492110 -2.71767473 -0.14609890 + 19 H 1.0000 -0.40133300 3.43404288 -0.99508193 + 20 H 1.0000 0.27911004 4.20237463 0.44918566 + 21 H 1.0000 1.32608689 3.66632498 -0.87086456 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.4903279434 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.2294735029 1.1922745710 6.2154774639 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 902.9s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 903.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.001D+06 #integrals = 2.238D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756812913 8.76D-03 1.25D-03 418.9 + 2 -644.6756927620 3.62D-04 6.89D-05 421.3 + 3 -644.6756927679 5.20D-06 1.73D-06 423.2 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675692767937 + One-electron energy = -2441.767422702667 + Two-electron energy = 1010.601401991322 + Nuclear repulsion energy = 786.490327943408 + + Time for solution = 13.8s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5706 + 4 -20.5688 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2776 + 9 -11.2689 + 10 -11.2663 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4984 + 15 -1.4875 + 16 -1.3914 + 17 -1.3828 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0221 + 22 -0.9258 + 23 -0.8776 + 24 -0.8372 + 25 -0.8045 + 26 -0.7346 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6362 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5620 + 39 -0.5385 + 40 -0.5224 + 41 -0.5196 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3658 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498350D+00 + MO Center= -1.4D+00, 4.9D-01, -1.0D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327745 10 O s 83 0.290046 10 O s + 114 0.222747 13 O s 92 0.209363 11 C s + 65 0.204258 8 O s 69 0.198896 8 O s + 110 0.173185 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487546D+00 + MO Center= -1.2D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.341318 13 O s 110 0.283428 13 O s + 78 0.215652 9 O s 74 0.209107 9 O s + 101 0.201836 12 C s 87 -0.191851 10 O s + 83 -0.168176 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391415D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371573 9 O s 114 -0.371568 13 O s + 74 0.352957 9 O s 110 -0.271423 13 O s + 104 0.212406 12 C pz 73 -0.161573 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382785D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394737 8 O s 87 -0.380877 10 O s + 65 0.343815 8 O s 83 -0.301138 10 O s + 94 -0.180865 11 C py 64 -0.159579 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191602D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202172 6 C s 2 0.183096 1 C s + 56 0.176189 7 C s 11 0.170702 2 C s + 29 0.170410 4 C s 20 0.169275 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073309D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236904 4 C s 47 0.237488 6 C s + 33 -0.159620 4 C s 20 -0.156925 3 C s + 51 0.156455 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064495D+00 + MO Center= 5.8D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200456 1 C s 11 -0.187627 2 C s + 38 0.181847 5 C s 42 0.174719 5 C s + 56 -0.163376 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022139D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269504 5 C s 42 0.268000 5 C s + 20 -0.171673 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257626D-01 + MO Center= -2.3D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219122 11 C s 29 0.188582 4 C s + 85 -0.162462 10 O py 33 0.159097 4 C s + 84 0.153744 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.776196D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244132 13 O py 20 -0.171095 3 C s + 116 0.153503 13 O py 49 -0.150138 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371684D-01 + MO Center= -5.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215463 7 C px 85 -0.207077 10 O py + 48 -0.159787 6 C px 92 0.156196 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045129D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188383 13 O py 58 -0.181414 7 C py + 85 -0.180633 10 O py 94 0.164743 11 C py + 101 0.153893 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.346142D-01 + MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206648 11 C py 85 -0.198161 10 O py + 13 -0.170480 2 C py 22 0.166878 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187352D-01 + MO Center= -8.0D-01, -3.2D-01, -2.2D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271194 8 O s 84 0.239749 10 O px + 111 -0.184675 13 O px 66 -0.168269 8 O px + 67 -0.158409 8 O py 88 0.153851 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993972D-01 + MO Center= 4.2D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242464 9 O py 103 0.225947 12 C py + 78 -0.211144 9 O s 77 -0.204948 9 O pz + 41 0.183227 5 C pz 101 0.178355 12 C s + 105 0.173912 12 C s 42 -0.165951 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.935968D-01 + MO Center= 2.8D-01, 7.8D-01, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289657 13 O pz 103 -0.188575 12 C py + 117 0.187551 13 O pz 77 -0.180012 9 O pz + 78 -0.180747 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.752050D-01 + MO Center= -2.8D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203613 10 O px 57 0.179893 7 C px + 111 0.158426 13 O px 67 -0.154439 8 O py + 69 0.153969 8 O s 22 0.152381 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680982D-01 + MO Center= 2.9D-01, -5.5D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209147 8 O px 31 0.171981 4 C py + 111 -0.171391 13 O px 30 -0.162375 4 C px + 22 0.158201 3 C py 51 -0.155339 6 C s + 94 -0.150149 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.480203D-01 + MO Center= -1.6D+00, 2.5D-01, -1.4D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400436 10 O pz 90 0.279284 10 O pz + 95 0.274778 11 C pz 68 0.229223 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361633D-01 + MO Center= 2.6D-01, 5.1D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208433 1 C px 12 0.208054 2 C px + 39 0.169500 5 C px 57 -0.152349 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257809D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245110 1 C py 13 0.200928 2 C py + 12 0.189051 2 C px 49 -0.187379 6 C py + 122 0.180620 16 H s 120 -0.155669 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914393D-01 + MO Center= -8.9D-01, -4.5D-02, -5.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287265 10 O px 66 0.262968 8 O px + 88 0.185348 10 O px 93 -0.183565 11 C px + 70 0.168715 8 O px 85 0.168847 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853069D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298407 9 O pz 41 0.273574 5 C pz + 113 0.253878 13 O pz 104 -0.216976 12 C pz + 117 0.190621 13 O pz 81 0.180302 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766552D-01 + MO Center= 2.8D-01, 1.8D+00, -8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266438 5 C py 41 0.234299 5 C pz + 130 0.233761 20 H s 22 -0.174807 3 C py + 131 0.169567 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619723D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300502 13 O px 39 -0.282177 5 C px + 115 0.215941 13 O px 21 -0.199246 3 C px + 30 0.184392 4 C px 43 -0.172321 5 C px + 3 0.166848 1 C px 128 0.160190 19 H s + 132 -0.150186 21 H s + + Vector 39 Occ=2.000000D+00 E=-5.384793D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221691 4 C py 22 -0.203793 3 C py + 4 0.188112 1 C py 13 -0.186436 2 C py + 124 0.162390 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224181D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.225967 9 O px 30 -0.205711 4 C px + 57 -0.203866 7 C px 21 0.190834 3 C px + 3 -0.189843 1 C px 12 0.164534 2 C px + 79 0.159843 9 O px 7 -0.150065 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.196013D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217674 13 O pz 86 0.198893 10 O pz + 5 -0.179544 1 C pz 117 0.173820 13 O pz + 32 -0.168931 4 C pz 90 0.162210 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872478D-01 + MO Center= -1.5D+00, -1.8D-01, 8.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.394419 8 O pz 86 -0.320185 10 O pz + 72 0.302433 8 O pz 90 -0.280399 10 O pz + 111 -0.166898 13 O px 95 0.156661 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715088D-01 + MO Center= -6.2D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310518 13 O px 75 -0.308466 9 O px + 67 0.302114 8 O py 115 0.264239 13 O px + 79 -0.238485 9 O px 71 0.217566 8 O py + 86 -0.185226 10 O pz 51 0.175567 6 C s + 90 -0.156851 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639677D-01 + MO Center= -1.2D+00, -4.3D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353450 8 O py 66 -0.267256 8 O px + 71 0.255082 8 O py 52 -0.244056 6 C px + 75 0.228752 9 O px 85 0.183759 10 O py + 89 0.184671 10 O py 70 -0.182013 8 O px + 48 -0.175270 6 C px 79 0.173812 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543345D-01 + MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527536 9 O py 80 0.381064 9 O py + 114 0.187044 13 O s 117 0.183891 13 O pz + 113 0.178464 13 O pz 40 0.158147 5 C py + 42 -0.153058 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657779D-01 + MO Center= 5.4D-01, -1.5D+00, -6.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322118 6 C pz 54 0.290807 6 C pz + 32 -0.283949 4 C pz 36 -0.234883 4 C pz + 14 -0.213326 2 C pz 5 0.183273 1 C pz + 18 -0.175671 2 C pz 68 -0.171751 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.538118D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295692 3 C pz 59 -0.294495 7 C pz + 27 0.252515 3 C pz 14 -0.241938 2 C pz + 5 0.229392 1 C pz 63 -0.216633 7 C pz + 18 -0.208187 2 C pz 9 0.193380 1 C pz + 113 0.151405 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.429653D-02 + MO Center= -8.9D-02, -1.2D+00, -3.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426286 4 C pz 54 0.380633 6 C pz + 9 -0.310615 1 C pz 63 -0.277514 7 C pz + 72 -0.267071 8 O pz 95 0.266184 11 C pz + 99 0.267332 11 C pz 32 0.264301 4 C pz + 50 0.217084 6 C pz 68 -0.215212 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278524D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502186 1 C pz 18 0.488002 2 C pz + 27 -0.479115 3 C pz 63 -0.458760 7 C pz + 59 -0.304208 7 C pz 5 0.271743 1 C pz + 14 0.263722 2 C pz 23 -0.254835 3 C pz + 105 0.150953 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697568D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577406 12 C px 129 0.535297 19 H s + 133 -0.493450 21 H s 102 0.486215 12 C px + 79 -0.451130 9 O px 75 -0.337392 9 O px + 43 0.313163 5 C px 61 -0.289131 7 C px + 15 0.265989 2 C s 51 -0.249323 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117681D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385159 14 H s 87 -0.856193 10 O s + 42 -0.665271 5 C s 129 0.544448 19 H s + 96 0.494273 11 C s 52 0.471044 6 C px + 88 0.454023 10 O px 60 -0.435010 7 C s + 133 0.364001 21 H s 33 -0.335080 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199481D-01 + MO Center= -4.6D-01, -1.1D+00, -1.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601997 11 C pz 36 -0.530208 4 C pz + 95 0.430860 11 C pz 27 0.394727 3 C pz + 18 0.372885 2 C pz 72 -0.367484 8 O pz + 54 -0.335270 6 C pz 68 -0.251033 8 O pz + 32 -0.225212 4 C pz 90 -0.219268 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333073D-01 + MO Center= 1.5D+00, -1.8D+00, -8.9D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197868 18 H s 33 -1.001876 4 C s + 125 0.964914 17 H s 123 0.911186 16 H s + 24 -0.833965 3 C s 15 -0.605707 2 C s + 42 0.602475 5 C s 121 0.548799 15 H s + 34 -0.498980 4 C px 6 -0.464274 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566873D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360160 5 C s 133 -1.370849 21 H s + 131 -0.992800 20 H s 129 -0.903074 19 H s + 119 0.580222 14 H s 105 -0.516863 12 C s + 123 -0.465003 16 H s 44 0.370502 5 C py + 16 0.341199 2 C px 114 0.325943 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853217D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.393490 17 H s 123 -1.373529 16 H s + 24 -1.306092 3 C s 15 0.886045 2 C s + 121 0.860937 15 H s 131 0.856329 20 H s + 26 0.661905 3 C py 16 0.623927 2 C px + 17 0.552036 2 C py 7 0.529711 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954140D-01 + MO Center= 5.4D-01, 1.6D+00, -5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412294 20 H s 45 -1.031354 5 C pz + 127 0.850715 18 H s 129 -0.854735 19 H s + 33 -0.800731 4 C s 121 -0.786910 15 H s + 6 0.709913 1 C s 133 -0.675538 21 H s + 123 0.580094 16 H s 24 0.527112 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139314D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935198 18 H s 123 -1.618918 16 H s + 6 1.432905 1 C s 34 -1.367923 4 C px + 16 1.241477 2 C px 33 -0.872644 4 C s + 60 0.736631 7 C s 35 0.600250 4 C py + 51 -0.591056 6 C s 131 -0.572509 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202658D-01 + MO Center= 3.2D-01, 2.0D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.346038 17 H s 26 1.161483 3 C py + 121 -1.147153 15 H s 43 -1.000673 5 C px + 129 -0.964213 19 H s 133 0.967839 21 H s + 7 -0.863031 1 C px 15 0.802474 2 C s + 62 0.802471 7 C py 16 -0.782335 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305832D-01 + MO Center= 7.9D-02, 5.4D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.398853 15 H s 129 -1.311081 19 H s + 125 -1.138177 17 H s 43 -1.122068 5 C px + 133 1.088994 21 H s 26 -1.066881 3 C py + 7 1.026465 1 C px 60 0.745794 7 C s + 51 -0.710563 6 C s 52 -0.707516 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.514365D-01 + MO Center= 3.4D-01, 4.2D-01, -1.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.710236 12 C s 44 1.066968 5 C py + 15 -0.897708 2 C s 114 -0.869165 13 O s + 121 0.797764 15 H s 131 -0.582006 20 H s + 8 0.524112 1 C py 35 0.518861 4 C py + 9 -0.503055 1 C pz 60 0.485544 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.714437D-01 + MO Center= 3.6D-01, -9.6D-01, -3.1D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.659096 15 H s 8 0.652588 1 C py + 62 0.648910 7 C py 54 -0.631440 6 C pz + 114 -0.601628 13 O s 24 0.594755 3 C s + 15 -0.574739 2 C s 35 0.530149 4 C py + 96 -0.514354 11 C s 18 -0.462515 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062306D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.181306 12 C s 42 -2.005582 5 C s + 44 1.633688 5 C py 107 1.495476 12 C py + 45 -1.002946 5 C pz 108 -0.714466 12 C pz + 33 -0.708384 4 C s 96 0.650694 11 C s + 17 -0.544970 2 C py 16 0.455436 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211184D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846967 7 C s 33 -1.763617 4 C s + 24 1.667827 3 C s 26 1.266171 3 C py + 34 1.142290 4 C px 96 1.088524 11 C s + 51 -1.021928 6 C s 69 -0.999722 8 O s + 15 -0.987416 2 C s 17 -0.940329 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293285D-01 + MO Center= -7.7D-01, -3.7D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.127822 11 C s 6 1.592792 1 C s + 60 -1.347897 7 C s 52 1.093449 6 C px + 25 0.896451 3 C px 33 -0.867274 4 C s + 87 -0.763515 10 O s 89 0.761584 10 O py + 62 0.740071 7 C py 15 0.711668 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577173D-01 + MO Center= -4.2D-01, -9.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.890687 11 C s 33 1.698000 4 C s + 6 -1.463284 1 C s 69 -1.342144 8 O s + 25 -1.289056 3 C px 97 -1.053360 11 C px + 34 -1.027453 4 C px 17 0.901770 2 C py + 53 -0.851523 6 C py 78 -0.808538 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848658D-01 + MO Center= 2.1D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.725447 9 O s 108 -1.696878 12 C pz + 60 -1.675130 7 C s 96 1.204917 11 C s + 33 1.123701 4 C s 105 -1.104651 12 C s + 42 -1.052141 5 C s 107 1.035366 12 C py + 8 0.898802 1 C py 16 -0.819120 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.984725D-01 + MO Center= 1.1D+00, -1.6D+00, -4.0D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.505309 2 C s 24 -2.358924 3 C s + 35 -2.065414 4 C py 7 1.504339 1 C px + 17 -1.443834 2 C py 6 1.283026 1 C s + 52 -1.230092 6 C px 97 -1.210844 11 C px + 33 -1.071717 4 C s 26 -0.900653 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989170D-01 + MO Center= 6.5D-02, -1.6D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.054240 6 C py 8 1.943834 1 C py + 60 -1.626478 7 C s 108 1.458821 12 C pz + 24 1.249093 3 C s 6 1.183429 1 C s + 51 -1.178634 6 C s 78 -1.143930 9 O s + 97 -1.114922 11 C px 114 1.067996 13 O s + + Vector 69 Occ=0.000000D+00 E= 5.392222D-01 + MO Center= 2.8D-01, 2.5D-01, -4.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.576868 7 C s 51 2.248248 6 C s + 17 -1.559557 2 C py 108 1.450778 12 C pz + 98 1.378327 11 C py 6 -1.301720 1 C s + 116 1.139555 13 O py 8 -1.106954 1 C py + 107 1.058738 12 C py 53 -1.046288 6 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01633764 y = -0.01535426 z = 0.08510559 + + moments of inertia (a.u.) + ------------------ + 2437.571626198533 63.942942802835 44.804929342169 + 63.942942802835 1558.413359718202 -53.887086880784 + 44.804929342169 -53.887086880784 3623.416951804516 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.761902 0.000000 2.229474 + 1 0 1 0 0.244539 0.000000 1.192275 + 1 0 0 1 -0.878956 0.000000 6.215477 + + 2 2 0 0 -53.310691 0.000000 737.939162 + 2 1 1 0 -7.427024 0.000000 -46.303947 + 2 1 0 1 -0.316938 0.000000 -26.805107 + 2 0 2 0 -44.830784 0.000000 1260.671185 + 2 0 1 1 -3.628588 0.000000 14.970938 + 2 0 0 2 -62.307398 0.000000 98.309544 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.625065 -4.354318 0.335991 0.000063 -0.000012 -0.000015 + 2 C 3.718392 -1.630288 -0.642799 0.000086 -0.000058 -0.000014 + 3 C 1.679217 -5.579317 0.274992 0.000050 -0.000083 0.000042 + 4 C 3.858958 -4.207754 -0.220736 0.000020 -0.000056 0.000017 + 5 C 0.813240 6.513783 -0.575694 -0.000139 0.000057 0.000035 + 6 C -0.809280 -1.757300 -0.089475 0.000088 -0.000064 -0.000031 + 7 C 1.405650 -0.417140 -0.570879 -0.000163 0.000107 0.000025 + 8 O -5.268476 -1.923652 0.413018 0.000210 0.000353 -0.000085 + 9 O 0.979776 3.536568 2.873149 0.000064 -0.000034 0.000141 + 10 O -3.562182 1.834291 -0.382880 -0.000219 -0.000081 0.000052 + 11 C -3.379628 -0.679073 0.011918 -0.000202 -0.000155 -0.000014 + 12 C 1.042617 3.991053 0.642384 0.000136 -0.000059 -0.000196 + 13 O 1.415018 2.146985 -1.135188 -0.000141 0.000001 0.000055 + 14 H -5.261880 2.424749 -0.252873 0.000083 0.000013 0.000037 + 15 H -2.329106 -5.378194 0.711143 0.000003 0.000054 0.000002 + 16 H 5.372924 -0.534580 -1.035530 -0.000024 -0.000003 0.000020 + 17 H 1.775304 -7.574525 0.607114 0.000019 -0.000004 -0.000027 + 18 H 5.659580 -5.135661 -0.276087 -0.000001 0.000010 0.000020 + 19 H -0.758409 6.489400 -1.880432 0.000107 -0.000012 -0.000093 + 20 H 0.527441 7.941337 0.848838 -0.000025 -0.000018 0.000033 + 21 H 2.505941 6.928350 -1.645695 -0.000012 0.000046 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.09 | 15.31 | + ---------------------------------------- + | WALL | 0.09 | 15.30 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -644.67569277 -3.9D-06 0.00038 0.00006 0.00469 0.01315 973.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38135 0.00009 + 2 Stretch 1 6 1.39601 0.00006 + 3 Stretch 1 15 1.07056 -0.00003 + 4 Stretch 2 4 1.38410 0.00005 + 5 Stretch 2 7 1.38253 0.00013 + 6 Stretch 2 16 1.07049 -0.00003 + 7 Stretch 3 4 1.38784 -0.00002 + 8 Stretch 3 17 1.07155 0.00000 + 9 Stretch 4 18 1.07233 -0.00001 + 10 Stretch 5 12 1.48740 0.00008 + 11 Stretch 5 19 1.08100 -0.00002 + 12 Stretch 5 20 1.07787 0.00001 + 13 Stretch 5 21 1.08216 0.00000 + 14 Stretch 6 7 1.39342 -0.00008 + 15 Stretch 6 11 1.47597 0.00017 + 16 Stretch 7 13 1.38936 -0.00001 + 17 Stretch 8 11 1.21568 -0.00038 + 18 Stretch 9 12 1.20518 0.00014 + 19 Stretch 10 11 1.34978 -0.00007 + 20 Stretch 10 14 0.95465 -0.00007 + 21 Stretch 12 13 1.36964 -0.00009 + 22 Bend 1 3 4 119.51592 -0.00003 + 23 Bend 1 3 17 120.02940 0.00003 + 24 Bend 1 6 7 118.14959 -0.00000 + 25 Bend 1 6 11 116.04299 0.00008 + 26 Bend 2 4 3 120.07857 -0.00002 + 27 Bend 2 4 18 119.64224 0.00001 + 28 Bend 2 7 6 120.88523 -0.00000 + 29 Bend 2 7 13 116.38589 0.00004 + 30 Bend 3 1 6 121.32212 0.00004 + 31 Bend 3 1 15 120.68819 0.00001 + 32 Bend 3 4 18 120.27912 0.00001 + 33 Bend 4 2 7 120.04709 0.00002 + 34 Bend 4 2 16 121.40755 -0.00000 + 35 Bend 4 3 17 120.45465 0.00000 + 36 Bend 5 12 9 126.96520 -0.00001 + 37 Bend 5 12 13 110.70636 0.00005 + 38 Bend 6 1 15 117.98966 -0.00004 + 39 Bend 6 7 13 122.63918 -0.00004 + 40 Bend 6 11 8 123.68394 0.00009 + 41 Bend 6 11 10 116.18305 0.00004 + 42 Bend 7 2 16 118.54499 -0.00001 + 43 Bend 7 6 11 125.80733 -0.00007 + 44 Bend 7 13 12 123.20899 -0.00002 + 45 Bend 8 11 10 120.13243 -0.00013 + 46 Bend 9 12 13 122.30959 -0.00003 + 47 Bend 11 10 14 112.25829 0.00003 + 48 Bend 12 5 19 109.19956 0.00002 + 49 Bend 12 5 20 109.71860 -0.00003 + 50 Bend 12 5 21 109.94670 0.00003 + 51 Bend 19 5 20 110.31025 0.00002 + 52 Bend 19 5 21 107.76147 -0.00004 + 53 Bend 20 5 21 109.87636 -0.00000 + 54 Torsion 1 3 4 2 0.18486 -0.00001 + 55 Torsion 1 3 4 18 -179.91648 -0.00001 + 56 Torsion 1 6 7 2 0.45717 -0.00001 + 57 Torsion 1 6 7 13 176.88774 -0.00001 + 58 Torsion 1 6 11 8 -0.68201 -0.00001 + 59 Torsion 1 6 11 10 179.59570 -0.00004 + 60 Torsion 2 4 3 17 -179.87553 -0.00001 + 61 Torsion 2 7 6 11 -179.42743 -0.00002 + 62 Torsion 2 7 13 12 -108.16832 0.00003 + 63 Torsion 3 1 6 7 -0.26020 0.00001 + 64 Torsion 3 1 6 11 179.63564 0.00002 + 65 Torsion 3 4 2 7 0.00990 0.00001 + 66 Torsion 3 4 2 16 -179.76785 0.00000 + 67 Torsion 4 2 7 6 -0.33793 -0.00000 + 68 Torsion 4 2 7 13 -176.98287 0.00000 + 69 Torsion 4 3 1 6 -0.05650 -0.00000 + 70 Torsion 4 3 1 15 179.87048 0.00001 + 71 Torsion 5 12 13 7 -172.38787 0.00006 + 72 Torsion 6 1 3 17 -179.99636 -0.00000 + 73 Torsion 6 7 2 16 179.44613 0.00001 + 74 Torsion 6 7 13 12 75.25101 0.00003 + 75 Torsion 6 11 10 14 -178.56086 0.00004 + 76 Torsion 7 2 4 18 -179.88941 0.00001 + 77 Torsion 7 6 1 15 179.81091 -0.00000 + 78 Torsion 7 6 11 8 179.20474 0.00000 + 79 Torsion 7 6 11 10 -0.51755 -0.00003 + 80 Torsion 7 13 12 9 9.08955 0.00003 + 81 Torsion 8 11 10 14 1.70634 0.00000 + 82 Torsion 9 12 5 19 -122.39373 -0.00003 + 83 Torsion 9 12 5 20 -1.37934 -0.00000 + 84 Torsion 9 12 5 21 119.57104 -0.00001 + 85 Torsion 11 6 1 15 -0.29325 0.00001 + 86 Torsion 11 6 7 13 -2.99686 -0.00002 + 87 Torsion 13 7 2 16 2.80119 0.00001 + 88 Torsion 13 12 5 19 59.16909 -0.00006 + 89 Torsion 13 12 5 20 -179.81652 -0.00004 + 90 Torsion 13 12 5 21 -58.86615 -0.00004 + 91 Torsion 15 1 3 17 -0.06938 0.00001 + 92 Torsion 16 2 4 18 0.33284 -0.00000 + 93 Torsion 17 3 4 18 0.02313 -0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 973.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 973.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756682918 1.36D-02 2.19D-03 448.6 + 2 -644.6756944880 3.78D-04 6.79D-05 450.6 + 3 -644.6756944966 5.55D-06 1.55D-06 452.6 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675694496621 + One-electron energy = -2441.862495191641 + Two-electron energy = 1010.649726516648 + Nuclear repulsion energy = 786.537074178372 + + Time for solution = 13.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3914 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5619 + 39 -0.5385 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498238D+00 + MO Center= -1.4D+00, 5.0D-01, -1.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327166 10 O s 83 0.289474 10 O s + 114 0.224300 13 O s 92 0.208614 11 C s + 65 0.203270 8 O s 69 0.197942 8 O s + 110 0.174477 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487467D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340035 13 O s 110 0.282397 13 O s + 78 0.215272 9 O s 74 0.208739 9 O s + 101 0.201312 12 C s 87 -0.193677 10 O s + 83 -0.169806 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391449D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371479 9 O s 114 0.371976 13 O s + 74 -0.352879 9 O s 110 0.271741 13 O s + 104 -0.212410 12 C pz 73 0.161537 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382726D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395187 8 O s 87 -0.380549 10 O s + 65 0.344185 8 O s 83 -0.300834 10 O s + 94 -0.180868 11 C py 64 -0.159748 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191575D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202165 6 C s 2 0.183064 1 C s + 56 0.176215 7 C s 11 0.170719 2 C s + 29 0.170390 4 C s 20 0.169256 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073285D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236811 4 C s 47 0.237352 6 C s + 33 -0.159533 4 C s 20 -0.156972 3 C s + 51 0.156262 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064516D+00 + MO Center= 5.8D-01, 9.2D-02, -1.3D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200400 1 C s 11 -0.187630 2 C s + 38 0.181994 5 C s 42 0.174848 5 C s + 56 -0.163095 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022163D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269264 5 C s 42 0.267769 5 C s + 20 -0.171893 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257627D-01 + MO Center= -2.3D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219089 11 C s 29 0.188668 4 C s + 85 -0.162322 10 O py 33 0.159163 4 C s + 84 0.153799 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775002D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243987 13 O py 20 -0.171110 3 C s + 116 0.153440 13 O py 49 -0.150132 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371883D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215504 7 C px 85 -0.206644 10 O py + 48 -0.160061 6 C px 92 0.156171 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044536D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188235 13 O py 58 -0.181270 7 C py + 85 -0.180772 10 O py 94 0.164809 11 C py + 101 0.153928 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.345276D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206435 11 C py 85 -0.197952 10 O py + 13 -0.170417 2 C py 22 0.166858 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187443D-01 + MO Center= -8.0D-01, -3.2D-01, -2.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.271008 8 O s 84 0.239760 10 O px + 111 -0.184576 13 O px 66 -0.167900 8 O px + 67 -0.158399 8 O py 88 0.153834 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993845D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242519 9 O py 103 0.225327 12 C py + 78 -0.211494 9 O s 77 -0.205098 9 O pz + 41 0.183088 5 C pz 101 0.178269 12 C s + 105 0.173594 12 C s 42 -0.165501 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936044D-01 + MO Center= 2.8D-01, 7.8D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289545 13 O pz 103 -0.188917 12 C py + 117 0.187401 13 O pz 77 -0.179405 9 O pz + 78 -0.180225 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751665D-01 + MO Center= -2.6D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203479 10 O px 57 0.179925 7 C px + 111 0.158136 13 O px 67 -0.154182 8 O py + 69 0.153579 8 O s 22 0.152344 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680627D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209131 8 O px 31 0.171910 4 C py + 111 -0.171762 13 O px 30 -0.162268 4 C px + 22 0.157855 3 C py 51 -0.155311 6 C s + 94 -0.150121 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479880D-01 + MO Center= -1.6D+00, 2.5D-01, -1.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.400058 10 O pz 90 0.279043 10 O pz + 95 0.274243 11 C pz 68 0.228431 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361189D-01 + MO Center= 2.6D-01, 4.9D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208413 1 C px 12 0.208064 2 C px + 39 0.169280 5 C px 57 -0.152175 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257866D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245019 1 C py 13 0.200937 2 C py + 12 0.188787 2 C px 49 -0.187368 6 C py + 122 0.180539 16 H s 120 -0.155538 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914261D-01 + MO Center= -8.9D-01, -4.5D-02, -5.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287340 10 O px 66 0.262992 8 O px + 88 0.185379 10 O px 93 -0.183791 11 C px + 70 0.168760 8 O px 85 0.168867 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853404D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298210 9 O pz 41 0.273130 5 C pz + 113 0.253974 13 O pz 104 -0.216815 12 C pz + 117 0.190678 13 O pz 81 0.180196 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766642D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266363 5 C py 41 0.234561 5 C pz + 130 0.233811 20 H s 22 -0.174763 3 C py + 131 0.169607 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619339D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300764 13 O px 39 -0.281690 5 C px + 115 0.216114 13 O px 21 -0.199276 3 C px + 30 0.184520 4 C px 43 -0.172088 5 C px + 3 0.166754 1 C px 128 0.160194 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385195D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221539 4 C py 22 -0.203555 3 C py + 4 0.188168 1 C py 13 -0.186126 2 C py + 124 0.162356 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223929D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226110 9 O px 30 -0.205663 4 C px + 57 -0.203774 7 C px 3 -0.189856 1 C px + 21 0.190614 3 C px 12 0.164197 2 C px + 79 0.159930 9 O px 7 -0.150022 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.195485D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217455 13 O pz 86 0.198936 10 O pz + 5 -0.179535 1 C pz 117 0.173667 13 O pz + 32 -0.168916 4 C pz 90 0.162225 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872610D-01 + MO Center= -1.5D+00, -1.7D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393941 8 O pz 86 -0.319174 10 O pz + 72 0.302054 8 O pz 90 -0.279554 10 O pz + 111 -0.168386 13 O px 95 0.156504 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715248D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310249 13 O px 75 -0.308266 9 O px + 67 0.301487 8 O py 115 0.263998 13 O px + 79 -0.238291 9 O px 71 0.217140 8 O py + 86 -0.186447 10 O pz 51 0.175331 6 C s + 90 -0.157981 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639834D-01 + MO Center= -1.2D+00, -7.8D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353305 8 O py 66 -0.267923 8 O px + 71 0.254967 8 O py 52 -0.243765 6 C px + 75 0.227804 9 O px 89 0.184996 10 O py + 85 0.184073 10 O py 70 -0.182483 8 O px + 48 -0.175012 6 C px 79 0.173085 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543340D-01 + MO Center= 3.2D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527079 9 O py 80 0.380738 9 O py + 114 0.186857 13 O s 117 0.183781 13 O pz + 113 0.178336 13 O pz 40 0.158229 5 C py + 42 -0.152921 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657265D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322018 6 C pz 54 0.290702 6 C pz + 32 -0.283762 4 C pz 36 -0.234745 4 C pz + 14 -0.213351 2 C pz 5 0.183328 1 C pz + 18 -0.175743 2 C pz 68 -0.171817 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537891D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295612 3 C pz 59 -0.294417 7 C pz + 27 0.252464 3 C pz 14 -0.241736 2 C pz + 5 0.229188 1 C pz 63 -0.216543 7 C pz + 18 -0.208084 2 C pz 9 0.193203 1 C pz + 113 0.151439 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.427375D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425956 4 C pz 54 0.380404 6 C pz + 9 -0.310551 1 C pz 63 -0.277412 7 C pz + 72 -0.266996 8 O pz 95 0.266251 11 C pz + 99 0.267239 11 C pz 32 0.264146 4 C pz + 50 0.216961 6 C pz 68 -0.215205 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278748D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501897 1 C pz 18 0.487835 2 C pz + 27 -0.478501 3 C pz 63 -0.458311 7 C pz + 59 -0.304002 7 C pz 5 0.271602 1 C pz + 14 0.263628 2 C pz 23 -0.254508 3 C pz + 105 0.151206 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.697949D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577261 12 C px 129 0.536099 19 H s + 133 -0.492774 21 H s 102 0.485920 12 C px + 79 -0.450982 9 O px 75 -0.337213 9 O px + 43 0.313132 5 C px 61 -0.288068 7 C px + 15 0.266011 2 C s 51 -0.248753 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117728D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385411 14 H s 87 -0.856144 10 O s + 42 -0.665029 5 C s 129 0.543795 19 H s + 96 0.494238 11 C s 52 0.471088 6 C px + 88 0.454134 10 O px 60 -0.435327 7 C s + 133 0.364860 21 H s 33 -0.334711 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199154D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601507 11 C pz 36 -0.529814 4 C pz + 95 0.430870 11 C pz 27 0.394621 3 C pz + 18 0.372173 2 C pz 72 -0.367232 8 O pz + 54 -0.334667 6 C pz 68 -0.250890 8 O pz + 32 -0.225084 4 C pz 90 -0.218699 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333232D-01 + MO Center= 1.5D+00, -1.8D+00, -9.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197970 18 H s 33 -1.002222 4 C s + 125 0.964916 17 H s 123 0.911344 16 H s + 24 -0.833810 3 C s 15 -0.605594 2 C s + 42 0.601418 5 C s 121 0.548674 15 H s + 34 -0.498424 4 C px 6 -0.464254 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566581D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360459 5 C s 133 -1.370618 21 H s + 131 -0.991972 20 H s 129 -0.904908 19 H s + 119 0.579944 14 H s 105 -0.516388 12 C s + 123 -0.465263 16 H s 44 0.370015 5 C py + 16 0.341362 2 C px 114 0.325809 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853235D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.392767 17 H s 123 -1.372467 16 H s + 24 -1.305386 3 C s 15 0.884503 2 C s + 121 0.859976 15 H s 131 0.858727 20 H s + 26 0.661295 3 C py 16 0.623416 2 C px + 17 0.551763 2 C py 7 0.528949 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954005D-01 + MO Center= 5.4D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411844 20 H s 45 -1.030524 5 C pz + 127 0.851319 18 H s 129 -0.852229 19 H s + 33 -0.801736 4 C s 121 -0.787917 15 H s + 6 0.710308 1 C s 133 -0.676066 21 H s + 123 0.582648 16 H s 24 0.529166 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139368D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935062 18 H s 123 -1.619283 16 H s + 6 1.433492 1 C s 34 -1.367519 4 C px + 16 1.241071 2 C px 33 -0.871942 4 C s + 60 0.736205 7 C s 35 0.601038 4 C py + 51 -0.590748 6 C s 131 -0.572991 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202676D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.343309 17 H s 26 1.159148 3 C py + 121 -1.142390 15 H s 43 -1.003459 5 C px + 129 -0.968079 19 H s 133 0.970838 21 H s + 7 -0.860130 1 C px 15 0.801021 2 C s + 62 0.801721 7 C py 16 -0.781499 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306013D-01 + MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.400749 15 H s 129 -1.309620 19 H s + 125 -1.140601 17 H s 43 -1.119808 5 C px + 133 1.086918 21 H s 26 -1.068553 3 C py + 7 1.027534 1 C px 60 0.747014 7 C s + 51 -0.710645 6 C s 52 -0.707193 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513640D-01 + MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.705567 12 C s 44 1.063816 5 C py + 15 -0.900101 2 C s 114 -0.866923 13 O s + 121 0.802027 15 H s 131 -0.581923 20 H s + 8 0.524577 1 C py 35 0.519417 4 C py + 9 -0.505407 1 C pz 24 0.481795 3 C s + + Vector 61 Occ=0.000000D+00 E= 3.717040D-01 + MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.656182 15 H s 8 0.652764 1 C py + 62 0.651136 7 C py 54 -0.632201 6 C pz + 114 -0.605263 13 O s 24 0.595735 3 C s + 15 -0.574477 2 C s 35 0.530726 4 C py + 96 -0.513184 11 C s 18 -0.461986 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061751D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.188747 12 C s 42 -2.005315 5 C s + 44 1.635090 5 C py 107 1.493849 12 C py + 45 -1.003212 5 C pz 108 -0.711303 12 C pz + 33 -0.706832 4 C s 96 0.655518 11 C s + 17 -0.542666 2 C py 16 0.454747 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211552D-01 + MO Center= 4.2D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.841411 7 C s 33 -1.767689 4 C s + 24 1.666116 3 C s 26 1.263711 3 C py + 34 1.142678 4 C px 96 1.100589 11 C s + 51 -1.021931 6 C s 69 -1.000836 8 O s + 15 -0.984930 2 C s 17 -0.942097 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293629D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.125894 11 C s 6 1.585487 1 C s + 60 -1.361315 7 C s 52 1.096414 6 C px + 25 0.889259 3 C px 33 -0.853719 4 C s + 87 -0.764300 10 O s 89 0.761269 10 O py + 62 0.743923 7 C py 15 0.717060 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576830D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.883461 11 C s 33 1.702556 4 C s + 6 -1.471087 1 C s 69 -1.338442 8 O s + 25 -1.292143 3 C px 97 -1.050724 11 C px + 34 -1.029326 4 C px 17 0.903072 2 C py + 53 -0.855087 6 C py 78 -0.805184 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847694D-01 + MO Center= 2.1D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.719926 9 O s 108 -1.688256 12 C pz + 60 -1.674950 7 C s 96 1.197336 11 C s + 33 1.118030 4 C s 105 -1.101550 12 C s + 42 -1.054078 5 C s 107 1.041532 12 C py + 8 0.906458 1 C py 16 -0.825860 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985126D-01 + MO Center= 1.1D+00, -1.6D+00, -3.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.444668 2 C s 24 -2.424359 3 C s + 35 -2.051204 4 C py 7 1.532376 1 C px + 17 -1.462414 2 C py 6 1.214505 1 C s + 52 -1.198696 6 C px 97 -1.146374 11 C px + 33 -1.068935 4 C s 26 -0.919957 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989148D-01 + MO Center= 4.8D-02, -1.8D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.058855 6 C py 8 1.938373 1 C py + 60 -1.579667 7 C s 108 1.443019 12 C pz + 6 1.240943 1 C s 15 1.173175 2 C s + 97 -1.178156 11 C px 51 -1.171466 6 C s + 78 -1.134689 9 O s 24 1.113824 3 C s + + Vector 69 Occ=0.000000D+00 E= 5.390541D-01 + MO Center= 2.8D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.585871 7 C s 51 2.250433 6 C s + 17 -1.560209 2 C py 108 1.448854 12 C pz + 98 1.378953 11 C py 6 -1.309438 1 C s + 116 1.139465 13 O py 8 -1.116495 1 C py + 53 -1.058401 6 C py 107 1.054579 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01716815 y = -0.01549021 z = 0.08517178 + + moments of inertia (a.u.) + ------------------ + 2436.992803287048 64.419053916151 45.607699476728 + 64.419053916151 1558.281155257544 -53.609504522116 + 45.607699476728 -53.609504522116 3622.057676609894 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.764564 0.000000 2.159593 + 1 0 1 0 0.246426 0.000000 1.180227 + 1 0 0 1 -0.880254 0.000000 6.220354 + + 2 2 0 0 -53.300546 0.000000 737.721128 + 2 1 1 0 -7.415326 0.000000 -46.512060 + 2 1 0 1 -0.290940 0.000000 -27.230637 + 2 0 2 0 -44.833883 0.000000 1260.188949 + 2 0 1 1 -3.624582 0.000000 14.830554 + 2 0 0 2 -62.304495 0.000000 98.487449 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-3.0D-06 hess= 1.3D-06 energy= -644.675694 mode=downhill + new step= 1.17 predicted energy= -644.675695 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.33032105 -2.30320225 0.18068327 + 2 C 6.0000 1.96755382 -0.86252738 -0.34318135 + 3 C 6.0000 0.88889728 -2.95155479 0.14700948 + 4 C 6.0000 2.04203128 -2.22635926 -0.11878626 + 5 C 6.0000 0.43173254 3.44692370 -0.30289225 + 6 C 6.0000 -0.42793756 -0.92907434 -0.04582662 + 7 C 6.0000 0.74393202 -0.22050986 -0.30288446 + 8 O 8.0000 -2.78742775 -1.01896418 0.21987119 + 9 O 8.0000 0.51162308 1.86947605 1.52077458 + 10 O 8.0000 -1.88542674 0.97009410 -0.20611352 + 11 C 6.0000 -1.78833247 -0.35937336 0.00675830 + 12 C 6.0000 0.54946633 2.11141364 0.34080585 + 13 O 8.0000 0.74920520 1.13661732 -0.60073539 + 14 H 1.0000 -2.78535722 1.28182355 -0.14003979 + 15 H 1.0000 -1.23164628 -2.84499258 0.38148958 + 16 H 1.0000 2.84276148 -0.28309317 -0.55346207 + 17 H 1.0000 0.93992352 -4.00707886 0.32449423 + 18 H 1.0000 2.99459039 -2.71785625 -0.14997501 + 19 H 1.0000 -0.39870694 3.43550046 -0.99482131 + 20 H 1.0000 0.28012876 4.20212609 0.45113530 + 21 H 1.0000 1.32891839 3.66484028 -0.86721952 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.5450026569 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.1477408538 1.1781917678 6.2211519225 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1021.2s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1021.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756923940 2.34D-03 3.72D-04 462.8 + 2 -644.6756945083 3.58D-04 6.87D-05 465.2 + 3 -644.6756945139 3.30D-06 7.36D-07 466.5 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675694513939 + One-electron energy = -2441.878617769602 + Two-electron energy = 1010.657920598739 + Nuclear repulsion energy = 786.545002656924 + + Time for solution = 13.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6202 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2569 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8044 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6752 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5619 + 39 -0.5385 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498219D+00 + MO Center= -1.4D+00, 5.0D-01, -1.2D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327064 10 O s 83 0.289374 10 O s + 114 0.224568 13 O s 92 0.208485 11 C s + 65 0.203099 8 O s 69 0.197778 8 O s + 110 0.174699 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487454D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339814 13 O s 110 0.282219 13 O s + 78 0.215204 9 O s 74 0.208674 9 O s + 101 0.201220 12 C s 87 -0.193992 10 O s + 83 -0.170087 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391455D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371463 9 O s 114 0.372044 13 O s + 74 -0.352866 9 O s 110 0.271795 13 O s + 104 -0.212410 12 C pz 73 0.161531 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382716D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395263 8 O s 87 -0.380492 10 O s + 65 0.344247 8 O s 83 -0.300782 10 O s + 94 -0.180868 11 C py 64 -0.159777 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191571D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202164 6 C s 2 0.183058 1 C s + 56 0.176220 7 C s 11 0.170721 2 C s + 29 0.170387 4 C s 20 0.169253 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236795 4 C s 47 0.237328 6 C s + 33 -0.159518 4 C s 20 -0.156981 3 C s + 51 0.156229 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064520D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200391 1 C s 11 -0.187632 2 C s + 38 0.182018 5 C s 42 0.174869 5 C s + 56 -0.163046 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022167D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269223 5 C s 42 0.267730 5 C s + 20 -0.171931 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257627D-01 + MO Center= -2.3D-01, -6.1D-01, -9.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219083 11 C s 29 0.188683 4 C s + 85 -0.162298 10 O py 33 0.159174 4 C s + 84 0.153808 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774800D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243962 13 O py 20 -0.171112 3 C s + 116 0.153429 13 O py 49 -0.150131 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371917D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215511 7 C px 85 -0.206570 10 O py + 48 -0.160107 6 C px 92 0.156166 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044436D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188210 13 O py 58 -0.181245 7 C py + 85 -0.180795 10 O py 94 0.164820 11 C py + 101 0.153934 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.345129D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206399 11 C py 85 -0.197916 10 O py + 13 -0.170406 2 C py 22 0.166854 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187459D-01 + MO Center= -8.0D-01, -3.2D-01, -2.3D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270976 8 O s 84 0.239761 10 O px + 111 -0.184560 13 O px 66 -0.167837 8 O px + 67 -0.158397 8 O py 88 0.153831 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993824D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242529 9 O py 103 0.225223 12 C py + 78 -0.211552 9 O s 77 -0.205121 9 O pz + 41 0.183065 5 C pz 101 0.178254 12 C s + 105 0.173539 12 C s 42 -0.165424 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936058D-01 + MO Center= 2.8D-01, 7.8D-01, 3.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289526 13 O pz 103 -0.188973 12 C py + 117 0.187376 13 O pz 77 -0.179304 9 O pz + 78 -0.180138 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751600D-01 + MO Center= -2.5D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203457 10 O px 57 0.179930 7 C px + 111 0.158087 13 O px 67 -0.154138 8 O py + 69 0.153514 8 O s 22 0.152338 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680566D-01 + MO Center= 2.9D-01, -5.4D-01, 7.7D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209129 8 O px 31 0.171898 4 C py + 111 -0.171825 13 O px 30 -0.162250 4 C px + 22 0.157796 3 C py 51 -0.155307 6 C s + 94 -0.150116 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479826D-01 + MO Center= -1.6D+00, 2.5D-01, -1.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399993 10 O pz 90 0.279002 10 O pz + 95 0.274151 11 C pz 68 0.228296 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361114D-01 + MO Center= 2.6D-01, 4.9D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208410 1 C px 12 0.208065 2 C px + 39 0.169242 5 C px 57 -0.152145 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.257876D-01 + MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.245004 1 C py 13 0.200938 2 C py + 12 0.188742 2 C px 49 -0.187366 6 C py + 122 0.180525 16 H s 120 -0.155516 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914238D-01 + MO Center= -8.9D-01, -4.5D-02, -5.8D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287352 10 O px 66 0.262996 8 O px + 88 0.185384 10 O px 93 -0.183830 11 C px + 70 0.168768 8 O px 85 0.168870 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853462D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298177 9 O pz 41 0.273053 5 C pz + 113 0.253991 13 O pz 104 -0.216788 12 C pz + 117 0.190688 13 O pz 81 0.180177 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766658D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266350 5 C py 41 0.234607 5 C pz + 130 0.233820 20 H s 22 -0.174754 3 C py + 131 0.169614 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619275D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300808 13 O px 39 -0.281607 5 C px + 115 0.216144 13 O px 21 -0.199280 3 C px + 30 0.184540 4 C px 43 -0.172048 5 C px + 3 0.166738 1 C px 128 0.160195 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385263D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221514 4 C py 22 -0.203515 3 C py + 4 0.188178 1 C py 13 -0.186073 2 C py + 124 0.162350 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223886D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226134 9 O px 30 -0.205655 4 C px + 57 -0.203758 7 C px 3 -0.189859 1 C px + 21 0.190576 3 C px 12 0.164139 2 C px + 79 0.159945 9 O px 7 -0.150015 1 C px + + Vector 41 Occ=2.000000D+00 E=-5.195396D-01 + MO Center= 3.7D-01, -7.4D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217417 13 O pz 86 0.198944 10 O pz + 5 -0.179534 1 C pz 117 0.173640 13 O pz + 32 -0.168913 4 C pz 90 0.162227 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872633D-01 + MO Center= -1.5D+00, -1.7D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393858 8 O pz 86 -0.319001 10 O pz + 72 0.301988 8 O pz 90 -0.279409 10 O pz + 111 -0.168640 13 O px 95 0.156477 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715275D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310203 13 O px 75 -0.308233 9 O px + 67 0.301377 8 O py 115 0.263957 13 O px + 79 -0.238259 9 O px 71 0.217065 8 O py + 86 -0.186656 10 O pz 51 0.175288 6 C s + 90 -0.158174 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639860D-01 + MO Center= -1.2D+00, -8.4D-03, 3.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353283 8 O py 66 -0.268037 8 O px + 71 0.254949 8 O py 52 -0.243717 6 C px + 75 0.227639 9 O px 89 0.185052 10 O py + 85 0.184127 10 O py 70 -0.182564 8 O px + 48 -0.174968 6 C px 79 0.172958 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543340D-01 + MO Center= 3.2D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.527001 9 O py 80 0.380682 9 O py + 114 0.186825 13 O s 117 0.183761 13 O pz + 113 0.178313 13 O pz 40 0.158242 5 C py + 42 -0.152898 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657177D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322001 6 C pz 54 0.290684 6 C pz + 32 -0.283730 4 C pz 36 -0.234721 4 C pz + 14 -0.213356 2 C pz 5 0.183337 1 C pz + 18 -0.175755 2 C pz 68 -0.171828 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537852D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295599 3 C pz 59 -0.294403 7 C pz + 27 0.252456 3 C pz 14 -0.241701 2 C pz + 5 0.229153 1 C pz 63 -0.216528 7 C pz + 18 -0.208066 2 C pz 9 0.193173 1 C pz + 113 0.151445 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.426995D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425900 4 C pz 54 0.380365 6 C pz + 9 -0.310540 1 C pz 63 -0.277396 7 C pz + 72 -0.266983 8 O pz 95 0.266262 11 C pz + 99 0.267223 11 C pz 32 0.264119 4 C pz + 50 0.216941 6 C pz 68 -0.215203 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278786D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501848 1 C pz 18 0.487807 2 C pz + 27 -0.478396 3 C pz 63 -0.458237 7 C pz + 59 -0.303967 7 C pz 5 0.271578 1 C pz + 14 0.263612 2 C pz 23 -0.254452 3 C pz + 105 0.151240 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698012D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577235 12 C px 129 0.536236 19 H s + 133 -0.492657 21 H s 102 0.485869 12 C px + 79 -0.450957 9 O px 75 -0.337183 9 O px + 43 0.313126 5 C px 61 -0.287884 7 C px + 15 0.266018 2 C s 51 -0.248653 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117736D-01 + MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385439 14 H s 87 -0.856130 10 O s + 42 -0.664971 5 C s 129 0.543668 19 H s + 96 0.494222 11 C s 52 0.471075 6 C px + 88 0.454149 10 O px 60 -0.435354 7 C s + 133 0.364992 21 H s 33 -0.334644 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199101D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601416 11 C pz 36 -0.529741 4 C pz + 95 0.430867 11 C pz 27 0.394597 3 C pz + 18 0.372047 2 C pz 72 -0.367185 8 O pz + 54 -0.334559 6 C pz 68 -0.250863 8 O pz + 32 -0.225060 4 C pz 90 -0.218602 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333260D-01 + MO Center= 1.5D+00, -1.8D+00, -9.0D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197987 18 H s 33 -1.002279 4 C s + 125 0.964915 17 H s 123 0.911371 16 H s + 24 -0.833785 3 C s 15 -0.605577 2 C s + 42 0.601236 5 C s 121 0.548655 15 H s + 34 -0.498330 4 C px 6 -0.464249 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566531D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360508 5 C s 133 -1.370579 21 H s + 131 -0.991831 20 H s 129 -0.905219 19 H s + 119 0.579895 14 H s 105 -0.516308 12 C s + 123 -0.465298 16 H s 44 0.369934 5 C py + 16 0.341377 2 C px 114 0.325780 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853240D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.392655 17 H s 123 -1.372283 16 H s + 24 -1.305252 3 C s 15 0.884275 2 C s + 121 0.859807 15 H s 131 0.859115 20 H s + 26 0.661209 3 C py 16 0.623308 2 C px + 17 0.551708 2 C py 7 0.528802 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953984D-01 + MO Center= 5.4D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411774 20 H s 45 -1.030388 5 C pz + 127 0.851391 18 H s 129 -0.851797 19 H s + 33 -0.801938 4 C s 121 -0.788104 15 H s + 6 0.710353 1 C s 133 -0.676172 21 H s + 123 0.583096 16 H s 24 0.529536 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139376D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935048 18 H s 123 -1.619350 16 H s + 6 1.433597 1 C s 34 -1.367463 4 C px + 16 1.241019 2 C px 33 -0.871809 4 C s + 60 0.736186 7 C s 35 0.601182 4 C py + 51 -0.590721 6 C s 131 -0.573069 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202681D-01 + MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.342828 17 H s 26 1.158732 3 C py + 121 -1.141559 15 H s 43 -1.003937 5 C px + 129 -0.968739 19 H s 133 0.971355 21 H s + 7 -0.859611 1 C px 15 0.800754 2 C s + 62 0.801584 7 C py 16 -0.781353 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306042D-01 + MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.401069 15 H s 129 -1.309376 19 H s + 125 -1.141019 17 H s 43 -1.119418 5 C px + 133 1.086551 21 H s 26 -1.068846 3 C py + 7 1.027726 1 C px 60 0.747218 7 C s + 51 -0.710664 6 C s 52 -0.707147 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513518D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.704765 12 C s 44 1.063271 5 C py + 15 -0.900512 2 C s 114 -0.866549 13 O s + 121 0.802776 15 H s 131 -0.581908 20 H s + 8 0.524669 1 C py 35 0.519518 4 C py + 9 -0.505804 1 C pz 24 0.481902 3 C s + + Vector 61 Occ=0.000000D+00 E= 3.717482D-01 + MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652788 1 C py 121 0.655680 15 H s + 62 0.651499 7 C py 54 -0.632333 6 C pz + 114 -0.605867 13 O s 24 0.595890 3 C s + 15 -0.574436 2 C s 35 0.530822 4 C py + 96 -0.512981 11 C s 18 -0.461901 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061650D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.190060 12 C s 42 -2.005297 5 C s + 44 1.635347 5 C py 107 1.493587 12 C py + 45 -1.003274 5 C pz 108 -0.710774 12 C pz + 33 -0.706508 4 C s 96 0.656330 11 C s + 17 -0.542226 2 C py 16 0.454553 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211610D-01 + MO Center= 4.2D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.840576 7 C s 33 -1.768370 4 C s + 24 1.665784 3 C s 26 1.263301 3 C py + 34 1.142724 4 C px 96 1.102589 11 C s + 51 -1.021952 6 C s 69 -1.001013 8 O s + 15 -0.984540 2 C s 17 -0.942410 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293687D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.125593 11 C s 6 1.584253 1 C s + 60 -1.363560 7 C s 52 1.096926 6 C px + 25 0.888046 3 C px 33 -0.851474 4 C s + 87 -0.764426 10 O s 89 0.761215 10 O py + 62 0.744583 7 C py 15 0.717953 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576773D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.882237 11 C s 33 1.703324 4 C s + 6 -1.472396 1 C s 69 -1.337823 8 O s + 25 -1.292664 3 C px 97 -1.050284 11 C px + 34 -1.029638 4 C px 17 0.903293 2 C py + 53 -0.855678 6 C py 78 -0.804604 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847530D-01 + MO Center= 2.1D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.718953 9 O s 108 -1.686736 12 C pz + 60 -1.674907 7 C s 96 1.196037 11 C s + 33 1.117081 4 C s 105 -1.101024 12 C s + 42 -1.054395 5 C s 107 1.042585 12 C py + 8 0.907770 1 C py 16 -0.826997 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985190D-01 + MO Center= 1.1D+00, -1.6D+00, -3.1D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -2.431817 2 C s 24 2.436417 3 C s + 35 2.047613 4 C py 7 -1.537339 1 C px + 17 1.465446 2 C py 6 -1.200672 1 C s + 52 1.191975 6 C px 97 1.133250 11 C px + 33 1.067829 4 C s 26 0.923518 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989142D-01 + MO Center= 4.5D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.059302 6 C py 8 1.936837 1 C py + 60 -1.570358 7 C s 108 1.439005 12 C pz + 6 1.252168 1 C s 15 1.198840 2 C s + 97 -1.190286 11 C px 51 -1.169898 6 C s + 78 -1.132163 9 O s 24 1.086753 3 C s + + Vector 69 Occ=0.000000D+00 E= 5.390264D-01 + MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.587288 7 C s 51 2.250920 6 C s + 17 -1.560354 2 C py 108 1.448526 12 C pz + 98 1.379020 11 C py 6 -1.310767 1 C s + 116 1.139448 13 O py 8 -1.118132 1 C py + 53 -1.060425 6 C py 107 1.053871 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 9 0 4608 4608 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01730902 y = -0.01551316 z = 0.08518265 + + moments of inertia (a.u.) + ------------------ + 2436.894476991619 64.499245356901 45.743821658583 + 64.499245356901 1558.258979154430 -53.562258452425 + 45.743821658583 -53.562258452425 3621.827356011539 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.765016 0.000000 2.147741 + 1 0 1 0 0.246749 0.000000 1.178192 + 1 0 0 1 -0.880473 0.000000 6.221152 + + 2 2 0 0 -53.298844 0.000000 737.684301 + 2 1 1 0 -7.413333 0.000000 -46.547058 + 2 1 0 1 -0.286531 0.000000 -27.302778 + 2 0 2 0 -44.834421 0.000000 1260.107093 + 2 0 1 1 -3.623895 0.000000 14.806678 + 2 0 0 2 -62.303983 0.000000 98.517616 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.624216 -4.352421 0.341442 0.000028 -0.000021 -0.000061 + 2 C 3.718138 -1.629940 -0.648519 0.000032 0.000153 -0.000044 + 3 C 1.679772 -5.577630 0.277808 -0.000044 -0.000078 0.000026 + 4 C 3.858880 -4.207209 -0.224473 0.000054 -0.000062 0.000037 + 5 C 0.815856 6.513741 -0.572383 -0.000065 0.000006 -0.000019 + 6 C -0.808685 -1.755696 -0.086600 0.000089 0.000239 0.000016 + 7 C 1.405828 -0.416703 -0.572369 -0.000083 -0.000144 0.000019 + 8 O -5.267475 -1.925563 0.415496 -0.000155 -0.000188 -0.000017 + 9 O 0.966827 3.532797 2.873847 0.000039 -0.000009 0.000095 + 10 O -3.562940 1.833212 -0.389498 0.000056 0.000161 -0.000004 + 11 C -3.379458 -0.679117 0.012771 0.000032 0.000052 -0.000001 + 12 C 1.038341 3.989993 0.644030 0.000063 0.000054 -0.000028 + 13 O 1.415793 2.147895 -1.135225 -0.000114 0.000003 -0.000123 + 14 H -5.263562 2.422295 -0.264637 0.000051 -0.000041 0.000015 + 15 H -2.327474 -5.376256 0.720911 -0.000024 -0.000017 0.000041 + 16 H 5.372040 -0.534969 -1.045892 -0.000015 -0.000015 -0.000001 + 17 H 1.776198 -7.572281 0.613205 0.000009 0.000001 0.000010 + 18 H 5.658955 -5.136004 -0.283412 -0.000002 -0.000009 -0.000001 + 19 H -0.753447 6.492155 -1.879940 0.000114 -0.000065 -0.000054 + 20 H 0.529367 7.940867 0.852522 -0.000034 -0.000014 0.000065 + 21 H 2.511292 6.925544 -1.638807 -0.000031 -0.000004 0.000028 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.15 | + ---------------------------------------- + | WALL | 0.09 | 15.14 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -644.67569451 -1.7D-06 0.00023 0.00004 0.00393 0.01295 1090.7 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38130 0.00002 + 2 Stretch 1 6 1.39609 0.00009 + 3 Stretch 1 15 1.07063 0.00004 + 4 Stretch 2 4 1.38417 0.00010 + 5 Stretch 2 7 1.38241 0.00002 + 6 Stretch 2 16 1.07049 -0.00002 + 7 Stretch 3 4 1.38790 0.00004 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48721 -0.00008 + 11 Stretch 5 19 1.08098 -0.00005 + 12 Stretch 5 20 1.07790 0.00004 + 13 Stretch 5 21 1.08208 -0.00004 + 14 Stretch 6 7 1.39335 -0.00012 + 15 Stretch 6 11 1.47580 0.00001 + 16 Stretch 7 13 1.38944 -0.00002 + 17 Stretch 8 11 1.21600 0.00023 + 18 Stretch 9 12 1.20511 0.00009 + 19 Stretch 10 11 1.34990 0.00011 + 20 Stretch 10 14 0.95468 -0.00006 + 21 Stretch 12 13 1.36990 0.00002 + 22 Bend 1 3 4 119.52268 -0.00004 + 23 Bend 1 3 17 120.02308 0.00002 + 24 Bend 1 6 7 118.14209 0.00002 + 25 Bend 1 6 11 116.01635 -0.00000 + 26 Bend 2 4 3 120.07773 -0.00003 + 27 Bend 2 4 18 119.64907 0.00002 + 28 Bend 2 7 6 120.90692 0.00006 + 29 Bend 2 7 13 116.36007 0.00002 + 30 Bend 3 1 6 121.31595 0.00001 + 31 Bend 3 1 15 120.67214 -0.00001 + 32 Bend 3 4 18 120.27312 0.00001 + 33 Bend 4 2 7 120.03268 -0.00002 + 34 Bend 4 2 16 121.41132 0.00001 + 35 Bend 4 3 17 120.45422 0.00001 + 36 Bend 5 12 9 126.98371 0.00000 + 37 Bend 5 12 13 110.67456 -0.00001 + 38 Bend 6 1 15 118.01188 -0.00000 + 39 Bend 6 7 13 122.64609 -0.00008 + 40 Bend 6 11 8 123.65723 -0.00001 + 41 Bend 6 11 10 116.15930 -0.00006 + 42 Bend 7 2 16 118.55564 0.00001 + 43 Bend 7 6 11 125.84118 -0.00002 + 44 Bend 7 13 12 123.17138 -0.00010 + 45 Bend 8 11 10 120.18243 0.00007 + 46 Bend 9 12 13 122.32285 0.00001 + 47 Bend 11 10 14 112.23915 -0.00002 + 48 Bend 12 5 19 109.17003 -0.00002 + 49 Bend 12 5 20 109.72570 -0.00003 + 50 Bend 12 5 21 109.93375 0.00000 + 51 Bend 19 5 20 110.31129 0.00004 + 52 Bend 19 5 21 107.77420 -0.00001 + 53 Bend 20 5 21 109.89759 0.00002 + 54 Torsion 1 3 4 2 0.23473 -0.00000 + 55 Torsion 1 3 4 18 -179.86391 0.00000 + 56 Torsion 1 6 7 2 0.51739 -0.00000 + 57 Torsion 1 6 7 13 177.00290 0.00000 + 58 Torsion 1 6 11 8 -0.64879 -0.00003 + 59 Torsion 1 6 11 10 179.72290 -0.00003 + 60 Torsion 2 4 3 17 -179.81767 0.00000 + 61 Torsion 2 7 6 11 -179.24913 -0.00000 + 62 Torsion 2 7 13 12 -108.39101 0.00001 + 63 Torsion 3 1 6 7 -0.28130 0.00001 + 64 Torsion 3 1 6 11 179.50809 0.00001 + 65 Torsion 3 4 2 7 -0.00163 0.00001 + 66 Torsion 3 4 2 16 -179.78052 0.00000 + 67 Torsion 4 2 7 6 -0.38246 -0.00000 + 68 Torsion 4 2 7 13 -177.08003 -0.00001 + 69 Torsion 4 3 1 6 -0.08983 -0.00001 + 70 Torsion 4 3 1 15 179.84357 0.00001 + 71 Torsion 5 12 13 7 -172.49373 0.00003 + 72 Torsion 6 1 3 17 179.96235 -0.00001 + 73 Torsion 6 7 2 16 179.40269 0.00000 + 74 Torsion 6 7 13 12 74.97418 -0.00000 + 75 Torsion 6 11 10 14 -178.70684 0.00001 + 76 Torsion 7 2 4 18 -179.90361 0.00000 + 77 Torsion 7 6 1 15 179.78359 -0.00001 + 78 Torsion 7 6 11 8 179.12212 -0.00003 + 79 Torsion 7 6 11 10 -0.50619 -0.00003 + 80 Torsion 7 13 12 9 8.98470 0.00000 + 81 Torsion 8 11 10 14 1.65106 0.00001 + 82 Torsion 9 12 5 19 -122.27955 -0.00003 + 83 Torsion 9 12 5 20 -1.27801 -0.00001 + 84 Torsion 9 12 5 21 119.69497 -0.00000 + 85 Torsion 11 6 1 15 -0.42702 -0.00001 + 86 Torsion 11 6 7 13 -2.76362 0.00001 + 87 Torsion 13 7 2 16 2.70512 -0.00000 + 88 Torsion 13 12 5 19 59.28449 -0.00006 + 89 Torsion 13 12 5 20 -179.71397 -0.00004 + 90 Torsion 13 12 5 21 -58.74100 -0.00003 + 91 Torsion 15 1 3 17 -0.10426 0.00001 + 92 Torsion 16 2 4 18 0.31750 -0.00000 + 93 Torsion 17 3 4 18 0.08369 0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1090.9s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1090.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756866354 7.59D-03 1.07D-03 491.8 + 2 -644.6756955307 3.59D-04 6.81D-05 494.2 + 3 -644.6756955366 5.22D-06 1.76D-06 495.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675695536636 + One-electron energy = -2441.839773745325 + Two-electron energy = 1010.638696751831 + Nuclear repulsion energy = 786.525381456858 + + Time for solution = 13.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8044 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5767 + 38 -0.5619 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3538 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3139 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498239D+00 + MO Center= -1.4D+00, 5.0D-01, -1.5D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.327404 10 O s 83 0.289673 10 O s + 114 0.223662 13 O s 92 0.208869 11 C s + 65 0.203554 8 O s 69 0.198199 8 O s + 110 0.173961 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487465D+00 + MO Center= -1.3D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.340238 13 O s 110 0.282569 13 O s + 78 0.215624 9 O s 74 0.209072 9 O s + 101 0.201550 12 C s 87 -0.193103 10 O s + 83 -0.169310 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391486D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371357 9 O s 114 0.372225 13 O s + 74 -0.352788 9 O s 110 0.271948 13 O s + 104 -0.212401 12 C pz 73 0.161495 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382697D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395163 8 O s 87 -0.380680 10 O s + 65 0.344177 8 O s 83 -0.300926 10 O s + 94 -0.180929 11 C py 64 -0.159746 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191585D+00 + MO Center= 6.7D-01, -1.4D+00, -7.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202124 6 C s 2 0.183059 1 C s + 56 0.176189 7 C s 11 0.170748 2 C s + 29 0.170428 4 C s 20 0.169273 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236838 4 C s 47 0.237451 6 C s + 33 -0.159515 4 C s 20 -0.156793 3 C s + 51 0.156272 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064537D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200374 1 C s 11 -0.187528 2 C s + 38 0.182031 5 C s 42 0.174893 5 C s + 56 -0.163201 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022164D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269262 5 C s 42 0.267781 5 C s + 20 -0.171917 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257610D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.219008 11 C s 29 0.188689 4 C s + 85 -0.162077 10 O py 33 0.159161 4 C s + 84 0.153828 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774820D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243931 13 O py 20 -0.171129 3 C s + 116 0.153449 13 O py 49 -0.150117 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371809D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215444 7 C px 85 -0.206355 10 O py + 48 -0.160226 6 C px 92 0.156163 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044499D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188122 13 O py 58 -0.181224 7 C py + 85 -0.180897 10 O py 94 0.164876 11 C py + 101 0.153865 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.345033D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206294 11 C py 85 -0.197827 10 O py + 13 -0.170411 2 C py 22 0.166821 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187043D-01 + MO Center= -7.9D-01, -3.2D-01, -1.9D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270905 8 O s 84 0.239449 10 O px + 111 -0.184613 13 O px 66 -0.167824 8 O px + 67 -0.158287 8 O py 88 0.153636 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993845D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242541 9 O py 103 0.225179 12 C py + 78 -0.211603 9 O s 77 -0.205179 9 O pz + 41 0.182922 5 C pz 101 0.178228 12 C s + 105 0.173460 12 C s 42 -0.165304 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936105D-01 + MO Center= 2.8D-01, 7.8D-01, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289519 13 O pz 103 -0.189023 12 C py + 117 0.187356 13 O pz 77 -0.179222 9 O pz + 78 -0.180098 9 O s + + Vector 30 Occ=2.000000D+00 E=-6.751412D-01 + MO Center= -2.6D-02, -4.0D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203443 10 O px 57 0.179817 7 C px + 111 0.157950 13 O px 67 -0.154183 8 O py + 69 0.153606 8 O s 22 0.152343 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680623D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209117 8 O px 31 0.171898 4 C py + 111 -0.171919 13 O px 30 -0.162320 4 C px + 22 0.157658 3 C py 51 -0.155318 6 C s + 94 -0.150077 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479971D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399784 10 O pz 90 0.278840 10 O pz + 95 0.274108 11 C pz 68 0.228202 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.361014D-01 + MO Center= 2.6D-01, 5.0D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208504 1 C px 12 0.208094 2 C px + 39 0.169358 5 C px 57 -0.152190 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258109D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244990 1 C py 13 0.200923 2 C py + 12 0.188638 2 C px 49 -0.187277 6 C py + 122 0.180524 16 H s 120 -0.155542 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914175D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287446 10 O px 66 0.263098 8 O px + 88 0.185405 10 O px 93 -0.183952 11 C px + 70 0.168814 8 O px 85 0.168881 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853425D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298048 9 O pz 41 0.272608 5 C pz + 113 0.254143 13 O pz 104 -0.216714 12 C pz + 117 0.190801 13 O pz 81 0.180097 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766604D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266346 5 C py 41 0.234991 5 C pz + 130 0.233977 20 H s 22 -0.174599 3 C py + 131 0.169743 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619199D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300810 13 O px 39 -0.281431 5 C px + 115 0.216156 13 O px 21 -0.199232 3 C px + 30 0.184599 4 C px 43 -0.171966 5 C px + 3 0.166607 1 C px 128 0.160235 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385682D-01 + MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221491 4 C py 22 -0.203632 3 C py + 4 0.188259 1 C py 13 -0.186029 2 C py + 124 0.162469 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223876D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226355 9 O px 30 -0.205583 4 C px + 57 -0.203741 7 C px 3 -0.189809 1 C px + 21 0.190339 3 C px 12 0.164006 2 C px + 79 0.160090 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195132D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217428 13 O pz 86 0.198849 10 O pz + 5 -0.179609 1 C pz 117 0.173664 13 O pz + 32 -0.168999 4 C pz 90 0.162139 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872451D-01 + MO Center= -1.5D+00, -1.7D-01, 8.4D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393680 8 O pz 86 -0.318962 10 O pz + 72 0.301848 8 O pz 90 -0.279357 10 O pz + 111 -0.169113 13 O px 95 0.156348 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715245D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310482 13 O px 75 -0.308603 9 O px + 67 0.300695 8 O py 115 0.264223 13 O px + 79 -0.238523 9 O px 71 0.216576 8 O py + 86 -0.187185 10 O pz 51 0.174963 6 C s + 90 -0.158650 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639709D-01 + MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353596 8 O py 66 -0.268291 8 O px + 71 0.255174 8 O py 52 -0.243684 6 C px + 75 0.226611 9 O px 85 0.184458 10 O py + 89 0.185353 10 O py 70 -0.182727 8 O px + 48 -0.174894 6 C px 79 0.172178 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543357D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526685 9 O py 80 0.380447 9 O py + 114 0.186687 13 O s 117 0.183541 13 O pz + 113 0.178093 13 O pz 40 0.158150 5 C py + 42 -0.152818 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657235D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321890 6 C pz 54 0.290536 6 C pz + 32 -0.283596 4 C pz 36 -0.234597 4 C pz + 14 -0.213657 2 C pz 5 0.183704 1 C pz + 18 -0.176015 2 C pz 68 -0.171766 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537699D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295665 3 C pz 59 -0.294494 7 C pz + 27 0.252506 3 C pz 14 -0.241367 2 C pz + 5 0.228806 1 C pz 63 -0.216578 7 C pz + 18 -0.207828 2 C pz 9 0.192916 1 C pz + 113 0.151610 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.429925D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425900 4 C pz 54 0.380383 6 C pz + 9 -0.310567 1 C pz 63 -0.277469 7 C pz + 72 -0.266861 8 O pz 95 0.266093 11 C pz + 99 0.267063 11 C pz 32 0.264087 4 C pz + 50 0.217020 6 C pz 68 -0.215097 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278742D-01 + MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501750 1 C pz 18 0.487727 2 C pz + 27 -0.478188 3 C pz 63 -0.458047 7 C pz + 59 -0.303876 7 C pz 5 0.271521 1 C pz + 14 0.263579 2 C pz 23 -0.254344 3 C pz + 105 0.151323 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698195D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577189 12 C px 129 0.536558 19 H s + 133 -0.492456 21 H s 102 0.485752 12 C px + 79 -0.450943 9 O px 75 -0.337148 9 O px + 43 0.313276 5 C px 61 -0.287459 7 C px + 15 0.266036 2 C s 51 -0.248495 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117998D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385162 14 H s 87 -0.855784 10 O s + 42 -0.664332 5 C s 129 0.543052 19 H s + 96 0.494232 11 C s 52 0.471060 6 C px + 88 0.454087 10 O px 60 -0.435575 7 C s + 133 0.365090 21 H s 33 -0.335222 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199835D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601266 11 C pz 36 -0.529575 4 C pz + 95 0.430877 11 C pz 27 0.394523 3 C pz + 18 0.371900 2 C pz 72 -0.367243 8 O pz + 54 -0.334057 6 C pz 68 -0.250847 8 O pz + 32 -0.224949 4 C pz 90 -0.218408 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333231D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197893 18 H s 33 -1.002116 4 C s + 125 0.964494 17 H s 123 0.911244 16 H s + 24 -0.833532 3 C s 15 -0.605461 2 C s + 42 0.600999 5 C s 121 0.548465 15 H s + 34 -0.498108 4 C px 6 -0.464255 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.565944D-01 + MO Center= 3.6D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360666 5 C s 133 -1.370139 21 H s + 131 -0.990409 20 H s 129 -0.907465 19 H s + 119 0.579580 14 H s 105 -0.516459 12 C s + 123 -0.465785 16 H s 44 0.369099 5 C py + 16 0.341628 2 C px 114 0.325585 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853122D-01 + MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.392257 17 H s 123 -1.371263 16 H s + 24 -1.304798 3 C s 15 0.882926 2 C s + 121 0.859483 15 H s 131 0.861033 20 H s + 26 0.660930 3 C py 16 0.622945 2 C px + 17 0.551444 2 C py 7 0.528499 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953785D-01 + MO Center= 5.4D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411521 20 H s 45 -1.029493 5 C pz + 127 0.851782 18 H s 129 -0.850036 19 H s + 33 -0.802747 4 C s 121 -0.789114 15 H s + 6 0.710527 1 C s 133 -0.675439 21 H s + 123 0.584753 16 H s 24 0.530912 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139497D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935141 18 H s 123 -1.619312 16 H s + 6 1.433808 1 C s 34 -1.367765 4 C px + 16 1.240845 2 C px 33 -0.871321 4 C s + 60 0.735788 7 C s 35 0.601172 4 C py + 51 -0.590537 6 C s 131 -0.573316 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202645D-01 + MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.341593 17 H s 26 1.157422 3 C py + 121 -1.139570 15 H s 43 -1.005444 5 C px + 129 -0.970812 19 H s 133 0.973880 21 H s + 7 -0.857924 1 C px 15 0.801187 2 C s + 62 0.800668 7 C py 16 -0.779563 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305953D-01 + MO Center= 8.1D-02, 5.2D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.401798 15 H s 129 -1.307574 19 H s + 125 -1.142463 17 H s 43 -1.118208 5 C px + 133 1.086097 21 H s 26 -1.070288 3 C py + 7 1.028282 1 C px 60 0.747627 7 C s + 51 -0.711405 6 C s 52 -0.707169 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512792D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.703055 12 C s 44 1.062321 5 C py + 15 -0.902593 2 C s 114 -0.866160 13 O s + 121 0.806057 15 H s 131 -0.583665 20 H s + 8 0.526195 1 C py 35 0.520063 4 C py + 9 -0.506486 1 C pz 60 0.485275 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718794D-01 + MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652233 1 C py 62 0.652089 7 C py + 121 0.653380 15 H s 54 -0.633272 6 C pz + 114 -0.606648 13 O s 24 0.595704 3 C s + 15 -0.573159 2 C s 35 0.530104 4 C py + 96 -0.511633 11 C s 18 -0.461919 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061294D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.192778 12 C s 42 -2.004677 5 C s + 44 1.635617 5 C py 107 1.492923 12 C py + 45 -1.003886 5 C pz 108 -0.709627 12 C pz + 33 -0.705056 4 C s 96 0.658097 11 C s + 17 -0.540394 2 C py 16 0.453668 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211813D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846096 7 C s 33 -1.767167 4 C s + 24 1.665548 3 C s 26 1.265091 3 C py + 34 1.141840 4 C px 96 1.095533 11 C s + 51 -1.021970 6 C s 69 -1.000861 8 O s + 15 -0.985954 2 C s 17 -0.942403 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294281D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.128899 11 C s 6 1.586129 1 C s + 60 -1.356209 7 C s 52 1.096768 6 C px + 25 0.890654 3 C px 33 -0.859149 4 C s + 87 -0.764326 10 O s 89 0.761042 10 O py + 62 0.742914 7 C py 15 0.713672 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577187D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.881607 11 C s 33 1.702346 4 C s + 6 -1.473716 1 C s 69 -1.337236 8 O s + 25 -1.292030 3 C px 97 -1.049291 11 C px + 34 -1.029116 4 C px 17 0.902349 2 C py + 53 -0.856731 6 C py 78 -0.807553 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847672D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.715224 9 O s 60 -1.679105 7 C s + 108 -1.683032 12 C pz 96 1.199546 11 C s + 33 1.116145 4 C s 105 -1.098235 12 C s + 42 -1.052949 5 C s 107 1.041439 12 C py + 8 0.912560 1 C py 16 -0.831921 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985298D-01 + MO Center= 1.1D+00, -1.6D+00, -2.7D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.463753 3 C s 15 -2.402852 2 C s + 35 2.039803 4 C py 7 -1.548780 1 C px + 17 1.472510 2 C py 52 1.176917 6 C px + 6 -1.169553 1 C s 97 1.101752 11 C px + 33 1.066239 4 C s 26 0.931161 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989024D-01 + MO Center= 4.1D-02, -2.1D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.058287 6 C py 8 1.932526 1 C py + 60 -1.548568 7 C s 108 1.429664 12 C pz + 6 1.276402 1 C s 15 1.256078 2 C s + 97 -1.213864 11 C px 51 -1.167523 6 C s + 78 -1.126774 9 O s 16 -1.024943 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.390184D-01 + MO Center= 2.9D-01, 2.4D-01, -4.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.590321 7 C s 51 2.249038 6 C s + 17 -1.560057 2 C py 108 1.446817 12 C pz + 98 1.379753 11 C py 6 -1.314478 1 C s + 116 1.140307 13 O py 8 -1.120182 1 C py + 53 -1.065450 6 C py 107 1.054054 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01811339 y = -0.01566504 z = 0.08555109 + + moments of inertia (a.u.) + ------------------ + 2437.223870581541 64.352824084665 46.150726103795 + 64.352824084665 1558.467449636805 -53.595310649076 + 46.150726103795 -53.595310649076 3622.045186176810 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.767042 0.000000 2.080228 + 1 0 1 0 0.246956 0.000000 1.165288 + 1 0 0 1 -0.882189 0.000000 6.251614 + + 2 2 0 0 -53.290667 0.000000 737.728492 + 2 1 1 0 -7.402882 0.000000 -46.431568 + 2 1 0 1 -0.270189 0.000000 -27.521405 + 2 0 2 0 -44.836332 0.000000 1260.202606 + 2 0 1 1 -3.623910 0.000000 14.818456 + 2 0 0 2 -62.303664 0.000000 98.609203 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-06 hess= 1.8D-07 energy= -644.675696 mode=downhill + new step= 3.28 predicted energy= -644.675696 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32964395 -2.30357875 0.18442409 + 2 C 6.0000 1.96611133 -0.86189817 -0.34622776 + 3 C 6.0000 0.88998503 -2.95078554 0.14800060 + 4 C 6.0000 2.04180975 -2.22534286 -0.12192866 + 5 C 6.0000 0.43672589 3.44849378 -0.30124601 + 6 C 6.0000 -0.42862936 -0.92984681 -0.04299276 + 7 C 6.0000 0.74250108 -0.22023422 -0.30246391 + 8 O 8.0000 -2.78770209 -1.02105157 0.22352008 + 9 O 8.0000 0.50113469 1.87033999 1.52247121 + 10 O 8.0000 -1.88899500 0.96608046 -0.21145884 + 11 C 6.0000 -1.78952363 -0.36167373 0.00790736 + 12 C 6.0000 0.54600028 2.11234151 0.34295539 + 13 O 8.0000 0.74797127 1.13742715 -0.59802865 + 14 H 1.0000 -2.79005606 1.27642018 -0.14959342 + 15 H 1.0000 -1.22992049 -2.84604413 0.38745032 + 16 H 1.0000 2.84054591 -0.28213423 -0.55934839 + 17 H 1.0000 0.94217773 -4.00605488 0.32673842 + 18 H 1.0000 2.99445372 -2.71649540 -0.15637103 + 19 H 1.0000 -0.39315182 3.44173784 -0.99433559 + 20 H 1.0000 0.28752157 4.20514963 0.45155748 + 21 H 1.0000 1.33629225 3.66137865 -0.86394569 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.4804637055 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9259185213 1.1360600778 6.3206657219 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1132.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1132.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.000D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756545167 1.73D-02 2.44D-03 505.9 + 2 -644.6756948223 4.03D-04 6.69D-05 508.0 + 3 -644.6756948349 7.63D-06 1.72D-06 510.2 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675694834915 + One-electron energy = -2441.750836558717 + Two-electron energy = 1010.594678018325 + Nuclear repulsion energy = 786.480463705477 + + Time for solution = 14.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6202 + 3 -20.5704 + 4 -20.5689 + 5 -11.4235 + 6 -11.4149 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4875 + 16 -1.3916 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7186 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6259 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5619 + 39 -0.5387 + 40 -0.5224 + 41 -0.5195 + 42 -0.4872 + 43 -0.4715 + 44 -0.4639 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0744 + 49 0.1279 + 50 0.1699 + 51 0.2119 + 52 0.2202 + 53 0.2333 + 54 0.2565 + 55 0.2853 + 56 0.2953 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498287D+00 + MO Center= -1.4D+00, 4.9D-01, -2.4D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.328166 10 O s 83 0.290344 10 O s + 114 0.221604 13 O s 92 0.209738 11 C s + 65 0.204584 8 O s 69 0.199153 8 O s + 110 0.172282 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487489D+00 + MO Center= -1.2D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.341190 13 O s 110 0.283357 13 O s + 78 0.216574 9 O s 74 0.209974 9 O s + 101 0.202294 12 C s 87 -0.191084 10 O s + 83 -0.167546 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391555D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371113 9 O s 114 0.372636 13 O s + 74 -0.352611 9 O s 110 0.272298 13 O s + 104 -0.212378 12 C pz 73 0.161412 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382655D+00 + MO Center= -2.3D+00, -1.6D-01, 3.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394934 8 O s 87 -0.381106 10 O s + 65 0.344017 8 O s 83 -0.301251 10 O s + 94 -0.181064 11 C py 64 -0.159675 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191617D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202034 6 C s 2 0.183059 1 C s + 56 0.176120 7 C s 11 0.170810 2 C s + 29 0.170522 4 C s 20 0.169319 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073283D+00 + MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236933 4 C s 47 0.237730 6 C s + 33 -0.159511 4 C s 20 -0.156363 3 C s + 51 0.156372 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064575D+00 + MO Center= 5.9D-01, 9.3D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200333 1 C s 11 -0.187288 2 C s + 38 0.182061 5 C s 42 0.174952 5 C s + 56 -0.163552 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022158D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269349 5 C s 42 0.267897 5 C s + 20 -0.171885 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257575D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218835 11 C s 29 0.188702 4 C s + 85 -0.161570 10 O py 33 0.159129 4 C s + 84 0.153870 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774865D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243858 13 O py 20 -0.171167 3 C s + 116 0.153493 13 O py 49 -0.150084 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371563D-01 + MO Center= -5.8D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215288 7 C px 85 -0.205861 10 O py + 48 -0.160495 6 C px 92 0.156153 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044643D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187923 13 O py 58 -0.181174 7 C py + 85 -0.181126 10 O py 94 0.165003 11 C py + 101 0.153709 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344817D-01 + MO Center= -3.1D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206053 11 C py 85 -0.197619 10 O py + 13 -0.170423 2 C py 22 0.166743 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.186094D-01 + MO Center= -7.9D-01, -3.2D-01, -1.0D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270738 8 O s 84 0.238732 10 O px + 111 -0.184735 13 O px 66 -0.167790 8 O px + 67 -0.158032 8 O py 88 0.153187 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993895D-01 + MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242561 9 O py 103 0.225074 12 C py + 78 -0.211725 9 O s 77 -0.205315 9 O pz + 41 0.182590 5 C pz 101 0.178170 12 C s + 105 0.173277 12 C s 42 -0.165022 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936210D-01 + MO Center= 2.7D-01, 7.8D-01, 3.3D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289504 13 O pz 103 -0.189143 12 C py + 117 0.187312 13 O pz 78 -0.179998 9 O s + 77 -0.179024 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.750985D-01 + MO Center= -2.9D-02, -3.9D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203413 10 O px 57 0.179559 7 C px + 111 0.157634 13 O px 67 -0.154282 8 O py + 69 0.153815 8 O s 22 0.152356 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680753D-01 + MO Center= 2.9D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209090 8 O px 31 0.171897 4 C py + 111 -0.172135 13 O px 30 -0.162479 4 C px + 22 0.157341 3 C py 51 -0.155342 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.480300D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399308 10 O pz 90 0.278470 10 O pz + 95 0.274012 11 C pz 68 0.227989 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360791D-01 + MO Center= 2.6D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208713 1 C px 12 0.208150 2 C px + 39 0.169621 5 C px 57 -0.152296 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258642D-01 + MO Center= 6.4D-01, -6.2D-01, -5.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244958 1 C py 13 0.200886 2 C py + 12 0.188410 2 C px 49 -0.187071 6 C py + 122 0.180528 16 H s 120 -0.155607 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914023D-01 + MO Center= -9.0D-01, -5.1D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287660 10 O px 66 0.263331 8 O px + 88 0.185455 10 O px 93 -0.184229 11 C px + 70 0.168918 8 O px 85 0.168906 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853345D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297751 9 O pz 41 0.271565 5 C pz + 113 0.254494 13 O pz 104 -0.216543 12 C pz + 117 0.191060 13 O pz 81 0.179911 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766482D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266327 5 C py 41 0.235884 5 C pz + 130 0.234342 20 H s 22 -0.174234 3 C py + 131 0.170042 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619021D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300811 13 O px 39 -0.281015 5 C px + 115 0.216182 13 O px 21 -0.199118 3 C px + 30 0.184726 4 C px 43 -0.171771 5 C px + 3 0.166304 1 C px 128 0.160322 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386636D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221439 4 C py 22 -0.203898 3 C py + 4 0.188443 1 C py 13 -0.185926 2 C py + 124 0.162740 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223855D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226841 9 O px 30 -0.205415 4 C px + 57 -0.203691 7 C px 3 -0.189692 1 C px + 21 0.189792 3 C px 12 0.163691 2 C px + 79 0.160409 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.194532D-01 + MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217444 13 O pz 86 0.198619 10 O pz + 5 -0.179773 1 C pz 117 0.173710 13 O pz + 32 -0.169189 4 C pz 90 0.161926 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872031D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393265 8 O pz 86 -0.318864 10 O pz + 72 0.301520 8 O pz 90 -0.279231 10 O pz + 111 -0.170198 13 O px 95 0.156048 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715181D-01 + MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.311099 13 O px 75 -0.309431 9 O px + 67 0.299132 8 O py 115 0.264813 13 O px + 79 -0.239113 9 O px 71 0.215453 8 O py + 86 -0.188393 10 O pz 51 0.174220 6 C s + 90 -0.159736 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639359D-01 + MO Center= -1.2D+00, -1.7D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354295 8 O py 66 -0.268861 8 O px + 71 0.255674 8 O py 52 -0.243599 6 C px + 75 0.224248 9 O px 85 0.185202 10 O py + 89 0.186027 10 O py 70 -0.183090 8 O px + 48 -0.174717 6 C px 79 0.170386 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543396D-01 + MO Center= 3.0D-01, 1.7D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.525948 9 O py 80 0.379899 9 O py + 114 0.186366 13 O s 117 0.183032 13 O pz + 113 0.177585 13 O pz 40 0.157935 5 C py + 42 -0.152636 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657365D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321632 6 C pz 54 0.290194 6 C pz + 32 -0.283288 4 C pz 36 -0.234311 4 C pz + 14 -0.214337 2 C pz 5 0.184537 1 C pz + 18 -0.176604 2 C pz 68 -0.171622 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537346D-01 + MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295810 3 C pz 59 -0.294695 7 C pz + 27 0.252615 3 C pz 14 -0.240604 2 C pz + 5 0.228014 1 C pz 63 -0.216686 7 C pz + 18 -0.207283 2 C pz 9 0.192333 1 C pz + 113 0.151983 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.436608D-02 + MO Center= -8.8D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425896 4 C pz 54 0.380425 6 C pz + 9 -0.310624 1 C pz 63 -0.277639 7 C pz + 72 -0.266580 8 O pz 95 0.265705 11 C pz + 99 0.266693 11 C pz 32 0.264012 4 C pz + 50 0.217202 6 C pz 68 -0.214853 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278638D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501529 1 C pz 18 0.487544 2 C pz + 27 -0.477709 3 C pz 63 -0.457604 7 C pz + 59 -0.303663 7 C pz 5 0.271392 1 C pz + 14 0.263506 2 C pz 23 -0.254093 3 C pz + 105 0.151491 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698606D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577068 12 C px 129 0.537288 19 H s + 133 -0.491982 21 H s 102 0.485474 12 C px + 79 -0.450905 9 O px 75 -0.337064 9 O px + 43 0.313608 5 C px 61 -0.286473 7 C px + 15 0.266074 2 C s 51 -0.248117 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.118585D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384384 14 H s 87 -0.854912 10 O s + 42 -0.662714 5 C s 129 0.541500 19 H s + 96 0.494186 11 C s 52 0.470932 6 C px + 88 0.453907 10 O px 60 -0.435995 7 C s + 133 0.365201 21 H s 33 -0.336543 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201516D-01 + MO Center= -4.7D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600840 11 C pz 36 -0.529123 4 C pz + 95 0.430845 11 C pz 27 0.394294 3 C pz + 18 0.371528 2 C pz 72 -0.367333 8 O pz + 54 -0.332872 6 C pz 68 -0.250785 8 O pz + 32 -0.224667 4 C pz 90 -0.217967 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333170D-01 + MO Center= 1.5D+00, -1.8D+00, -9.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197669 18 H s 33 -1.001752 4 C s + 125 0.963521 17 H s 123 0.910956 16 H s + 24 -0.832929 3 C s 15 -0.605183 2 C s + 42 0.600386 5 C s 121 0.548011 15 H s + 34 -0.497576 4 C px 6 -0.464277 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.564600D-01 + MO Center= 3.6D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361023 5 C s 133 -1.369125 21 H s + 131 -0.987180 20 H s 129 -0.912574 19 H s + 119 0.578833 14 H s 105 -0.516818 12 C s + 123 -0.466865 16 H s 44 0.367208 5 C py + 16 0.342182 2 C px 114 0.325139 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852856D-01 + MO Center= 1.1D+00, -1.2D+00, 3.9D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.391372 17 H s 123 -1.368938 16 H s + 24 -1.303745 3 C s 15 0.879901 2 C s + 131 0.865312 20 H s 121 0.858739 15 H s + 26 0.660322 3 C py 16 0.622088 2 C px + 17 0.550835 2 C py 7 0.527776 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953335D-01 + MO Center= 5.5D-01, 1.6D+00, -5.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.410924 20 H s 45 -1.027466 5 C pz + 127 0.852661 18 H s 129 -0.846021 19 H s + 33 -0.804652 4 C s 121 -0.791434 15 H s + 6 0.710927 1 C s 133 -0.673811 21 H s + 123 0.588495 16 H s 24 0.534042 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139771D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935365 18 H s 123 -1.619223 16 H s + 6 1.434261 1 C s 34 -1.368478 4 C px + 16 1.240485 2 C px 33 -0.870170 4 C s + 60 0.734986 7 C s 35 0.601171 4 C py + 51 -0.590160 6 C s 131 -0.573887 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202563D-01 + MO Center= 3.3D-01, 2.4D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.338714 17 H s 26 1.154362 3 C py + 121 -1.135014 15 H s 43 -1.008892 5 C px + 129 -0.975513 19 H s 133 0.979683 21 H s + 7 -0.854031 1 C px 15 0.802197 2 C s + 62 0.798543 7 C py 16 -0.775384 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305738D-01 + MO Center= 8.5D-02, 5.2D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.403371 15 H s 129 -1.303418 19 H s + 125 -1.145742 17 H s 43 -1.115416 5 C px + 133 1.085004 21 H s 26 -1.073585 3 C py + 7 1.029533 1 C px 60 0.748531 7 C s + 51 -0.713108 6 C s 52 -0.707201 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.511145D-01 + MO Center= 3.4D-01, 3.8D-01, -1.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.699097 12 C s 44 1.060121 5 C py + 15 -0.907287 2 C s 114 -0.865242 13 O s + 121 0.813613 15 H s 131 -0.587637 20 H s + 8 0.529676 1 C py 35 0.521298 4 C py + 9 -0.508058 1 C pz 60 0.488307 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.721780D-01 + MO Center= 3.7D-01, -9.5D-01, -2.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.650963 1 C py 62 0.653390 7 C py + 121 0.648149 15 H s 54 -0.635402 6 C pz + 114 -0.608441 13 O s 24 0.595276 3 C s + 15 -0.570291 2 C s 35 0.528460 4 C py + 96 -0.508491 11 C s 18 -0.461961 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.060460D-01 + MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.199015 12 C s 42 -2.003309 5 C s + 44 1.636234 5 C py 107 1.491403 12 C py + 45 -1.005264 5 C pz 108 -0.707009 12 C pz + 33 -0.701640 4 C s 96 0.662077 11 C s + 17 -0.536127 2 C py 16 0.451562 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212265D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.858517 7 C s 33 -1.764441 4 C s + 24 1.664860 3 C s 26 1.269045 3 C py + 34 1.139780 4 C px 96 1.079715 11 C s + 51 -1.022093 6 C s 69 -1.000444 8 O s + 15 -0.989040 2 C s 17 -0.942373 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.295640D-01 + MO Center= -7.7D-01, -3.6D-01, 5.8D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.136274 11 C s 6 1.590272 1 C s + 60 -1.339593 7 C s 52 1.096405 6 C px + 25 0.896465 3 C px 33 -0.876437 4 C s + 87 -0.764037 10 O s 89 0.760567 10 O py + 62 0.739117 7 C py 15 0.704024 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.578127D-01 + MO Center= -4.1D-01, -9.5D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.880012 11 C s 33 1.700157 4 C s + 6 -1.476786 1 C s 69 -1.335845 8 O s + 25 -1.290594 3 C px 97 -1.047011 11 C px + 34 -1.027939 4 C px 17 0.900206 2 C py + 53 -0.859162 6 C py 78 -0.814244 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847994D-01 + MO Center= 1.9D-01, 7.1D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.706412 9 O s 60 -1.688645 7 C s + 108 -1.674194 12 C pz 96 1.207513 11 C s + 33 1.114039 4 C s 105 -1.091727 12 C s + 42 -1.049565 5 C s 107 1.038821 12 C py + 8 0.923534 1 C py 16 -0.843123 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985524D-01 + MO Center= 1.1D+00, -1.5D+00, -1.5D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.533504 3 C s 15 -2.310675 2 C s + 35 2.009460 4 C py 7 -1.575866 1 C px + 17 1.486475 2 C py 52 1.128535 6 C px + 6 -1.076698 1 C s 33 1.055896 4 C s + 97 1.009035 11 C px 26 0.950597 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.988777D-01 + MO Center= 3.7D-02, -2.6D-01, 1.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.051032 6 C py 8 1.915615 1 C py + 60 -1.484091 7 C s 15 1.418644 2 C s + 108 1.395257 12 C pz 6 1.344853 1 C s + 97 -1.279673 11 C px 51 -1.158510 6 C s + 78 -1.105045 9 O s 16 -1.047126 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.390022D-01 + MO Center= 2.9D-01, 2.4D-01, -5.0D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.597059 7 C s 51 2.244945 6 C s + 17 -1.559372 2 C py 108 1.442869 12 C pz + 98 1.381359 11 C py 6 -1.322912 1 C s + 116 1.142230 13 O py 8 -1.124923 1 C py + 53 -1.076846 6 C py 107 1.054445 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01995195 y = -0.01600894 z = 0.08638636 + + moments of inertia (a.u.) + ------------------ + 2437.972706491931 64.011011358941 47.078455852210 + 64.011011358941 1558.948497928327 -53.669618927432 + 47.078455852210 -53.669618927432 3622.545089119705 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.771671 0.000000 1.925919 + 1 0 1 0 0.247418 0.000000 1.136060 + 1 0 0 1 -0.886086 0.000000 6.320666 + + 2 2 0 0 -53.272183 0.000000 737.832547 + 2 1 1 0 -7.378948 0.000000 -46.163577 + 2 1 0 1 -0.232838 0.000000 -28.019950 + 2 0 2 0 -44.840861 0.000000 1260.418738 + 2 0 1 1 -3.623903 0.000000 14.844948 + 2 0 0 2 -62.302730 0.000000 98.818372 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.622937 -4.353133 0.348511 -0.000086 -0.000102 0.000001 + 2 C 3.715412 -1.628751 -0.654276 -0.000118 -0.000176 0.000037 + 3 C 1.681828 -5.576176 0.279681 -0.000025 0.000200 -0.000080 + 4 C 3.858461 -4.205288 -0.230412 -0.000059 0.000176 0.000023 + 5 C 0.825292 6.516708 -0.569272 0.000085 0.000033 0.000194 + 6 C -0.809992 -1.757156 -0.081245 -0.000132 -0.000099 0.000212 + 7 C 1.403124 -0.416182 -0.571574 0.000196 -0.000132 -0.000249 + 8 O -5.267993 -1.929508 0.422392 0.000427 0.000498 -0.000213 + 9 O 0.947007 3.534430 2.877053 0.000086 0.000073 -0.000172 + 10 O -3.569683 1.825627 -0.399599 0.000153 -0.000510 0.000139 + 11 C -3.381709 -0.683464 0.014943 -0.000218 -0.000212 0.000008 + 12 C 1.031791 3.991747 0.648092 -0.000052 0.000045 0.000215 + 13 O 1.413461 2.149426 -1.130110 -0.000056 0.000052 0.000084 + 14 H -5.272441 2.412084 -0.282691 -0.000315 0.000110 -0.000029 + 15 H -2.324213 -5.378244 0.732175 0.000064 0.000006 0.000027 + 16 H 5.367853 -0.533156 -1.057015 0.000051 0.000014 -0.000051 + 17 H 1.780458 -7.570346 0.617446 -0.000008 0.000009 0.000057 + 18 H 5.658697 -5.133432 -0.295498 0.000013 -0.000006 -0.000035 + 19 H -0.742949 6.503941 -1.879022 -0.000070 -0.000005 -0.000066 + 20 H 0.543337 7.946581 0.853320 -0.000051 -0.000017 -0.000128 + 21 H 2.525226 6.919002 -1.632621 0.000115 0.000043 0.000026 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.36 | + ---------------------------------------- + | WALL | 0.09 | 15.35 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -644.67569483 -3.2D-07 0.00066 0.00011 0.00670 0.01982 1202.3 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38119 -0.00012 + 2 Stretch 1 6 1.39594 -0.00008 + 3 Stretch 1 15 1.07051 -0.00005 + 4 Stretch 2 4 1.38384 -0.00020 + 5 Stretch 2 7 1.38234 -0.00011 + 6 Stretch 2 16 1.07060 0.00006 + 7 Stretch 3 4 1.38774 -0.00002 + 8 Stretch 3 17 1.07157 0.00000 + 9 Stretch 4 18 1.07236 0.00002 + 10 Stretch 5 12 1.48736 0.00003 + 11 Stretch 5 19 1.08126 0.00010 + 12 Stretch 5 20 1.07773 -0.00009 + 13 Stretch 5 21 1.08221 0.00009 + 14 Stretch 6 7 1.39371 0.00021 + 15 Stretch 6 11 1.47562 -0.00009 + 16 Stretch 7 13 1.38947 0.00019 + 17 Stretch 8 11 1.21558 -0.00066 + 18 Stretch 9 12 1.20492 -0.00019 + 19 Stretch 10 11 1.34942 -0.00040 + 20 Stretch 10 14 0.95501 0.00033 + 21 Stretch 12 13 1.36993 0.00015 + 22 Bend 1 3 4 119.54363 0.00008 + 23 Bend 1 3 17 120.00442 -0.00005 + 24 Bend 1 6 7 118.15109 -0.00005 + 25 Bend 1 6 11 116.02044 -0.00004 + 26 Bend 2 4 3 120.07739 0.00006 + 27 Bend 2 4 18 119.64670 -0.00003 + 28 Bend 2 7 6 120.88790 -0.00006 + 29 Bend 2 7 13 116.31716 -0.00008 + 30 Bend 3 1 6 121.29522 -0.00005 + 31 Bend 3 1 15 120.67445 0.00001 + 32 Bend 3 4 18 120.27583 -0.00002 + 33 Bend 4 2 7 120.04186 0.00003 + 34 Bend 4 2 16 121.40853 -0.00002 + 35 Bend 4 3 17 120.45193 -0.00003 + 36 Bend 5 12 9 126.99000 -0.00001 + 37 Bend 5 12 13 110.64859 -0.00002 + 38 Bend 6 1 15 118.03025 0.00004 + 39 Bend 6 7 13 122.71143 0.00014 + 40 Bend 6 11 8 123.68120 0.00007 + 41 Bend 6 11 10 116.18259 0.00009 + 42 Bend 7 2 16 118.54921 -0.00001 + 43 Bend 7 6 11 125.82740 0.00009 + 44 Bend 7 13 12 123.27570 0.00016 + 45 Bend 8 11 10 120.13458 -0.00016 + 46 Bend 9 12 13 122.34128 0.00003 + 47 Bend 11 10 14 112.25683 0.00001 + 48 Bend 12 5 19 109.17199 -0.00001 + 49 Bend 12 5 20 109.77595 0.00006 + 50 Bend 12 5 21 109.92854 -0.00002 + 51 Bend 19 5 20 110.23530 -0.00003 + 52 Bend 19 5 21 107.81337 0.00002 + 53 Bend 20 5 21 109.88679 -0.00002 + 54 Torsion 1 3 4 2 0.30923 0.00001 + 55 Torsion 1 3 4 18 -179.79078 0.00001 + 56 Torsion 1 6 7 2 0.62438 0.00002 + 57 Torsion 1 6 7 13 177.17784 0.00003 + 58 Torsion 1 6 11 8 -0.46522 -0.00003 + 59 Torsion 1 6 11 10 179.99898 0.00000 + 60 Torsion 2 4 3 17 -179.73742 0.00002 + 61 Torsion 2 7 6 11 -178.98247 0.00005 + 62 Torsion 2 7 13 12 -108.62566 0.00003 + 63 Torsion 3 1 6 7 -0.34656 -0.00000 + 64 Torsion 3 1 6 11 179.29872 -0.00003 + 65 Torsion 3 4 2 7 -0.03484 0.00000 + 66 Torsion 3 4 2 16 -179.80260 -0.00000 + 67 Torsion 4 2 7 6 -0.44156 -0.00002 + 68 Torsion 4 2 7 13 -177.20655 -0.00003 + 69 Torsion 4 3 1 6 -0.11424 -0.00001 + 70 Torsion 4 3 1 15 179.77931 -0.00000 + 71 Torsion 5 12 13 7 -172.78216 -0.00006 + 72 Torsion 6 1 3 17 179.93219 -0.00001 + 73 Torsion 6 7 2 16 179.33279 -0.00001 + 74 Torsion 6 7 13 12 74.67390 0.00002 + 75 Torsion 6 11 10 14 -178.93680 -0.00004 + 76 Torsion 7 2 4 18 -179.93546 0.00000 + 77 Torsion 7 6 1 15 179.75716 -0.00001 + 78 Torsion 7 6 11 8 179.14903 -0.00006 + 79 Torsion 7 6 11 10 -0.38677 -0.00003 + 80 Torsion 7 13 12 9 8.74394 -0.00003 + 81 Torsion 8 11 10 14 1.50984 -0.00001 + 82 Torsion 9 12 5 19 -122.02413 -0.00003 + 83 Torsion 9 12 5 20 -1.08366 -0.00004 + 84 Torsion 9 12 5 21 119.90469 -0.00004 + 85 Torsion 11 6 1 15 -0.59756 -0.00004 + 86 Torsion 11 6 7 13 -2.42900 0.00006 + 87 Torsion 13 7 2 16 2.56780 -0.00003 + 88 Torsion 13 12 5 19 59.59014 -0.00001 + 89 Torsion 13 12 5 20 -179.46940 -0.00002 + 90 Torsion 13 12 5 21 -58.48104 -0.00002 + 91 Torsion 15 1 3 17 -0.17425 -0.00001 + 92 Torsion 16 2 4 18 0.29678 -0.00000 + 93 Torsion 17 3 4 18 0.16257 0.00002 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1202.4s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1202.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.001D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756784117 1.13D-02 1.44D-03 535.8 + 2 -644.6756964514 3.63D-04 6.89D-05 538.1 + 3 -644.6756964578 7.37D-06 2.36D-06 539.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675696457803 + One-electron energy = -2441.824443146919 + Two-electron energy = 1010.631027646231 + Nuclear repulsion energy = 786.517719042884 + + Time for solution = 13.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4236 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5619 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4872 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498237D+00 + MO Center= -1.4D+00, 5.0D-01, -1.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326956 10 O s 83 0.289278 10 O s + 114 0.224518 13 O s 92 0.208534 11 C s + 65 0.203182 8 O s 69 0.197847 8 O s + 110 0.174672 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487491D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339734 13 O s 110 0.282180 13 O s + 78 0.215281 9 O s 74 0.208743 9 O s + 101 0.201257 12 C s 87 -0.193938 10 O s + 83 -0.170058 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391509D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371411 9 O s 114 0.372271 13 O s + 74 -0.352847 9 O s 110 0.271966 13 O s + 104 -0.212417 12 C pz 73 0.161522 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382673D+00 + MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395252 8 O s 87 -0.380665 10 O s + 65 0.344257 8 O s 83 -0.300914 10 O s + 94 -0.180926 11 C py 64 -0.159783 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191587D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202106 6 C s 2 0.183064 1 C s + 56 0.176169 7 C s 11 0.170755 2 C s + 29 0.170454 4 C s 20 0.169283 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073284D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236849 4 C s 47 0.237456 6 C s + 33 -0.159499 4 C s 20 -0.156769 3 C s + 51 0.156240 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064546D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200379 1 C s 11 -0.187511 2 C s + 38 0.181989 5 C s 42 0.174863 5 C s + 56 -0.163237 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022157D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269286 5 C s 42 0.267815 5 C s + 20 -0.171900 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257754D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218974 11 C s 29 0.188654 4 C s + 85 -0.161984 10 O py 33 0.159121 4 C s + 84 0.153873 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775153D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243996 13 O py 20 -0.171145 3 C s + 116 0.153507 13 O py 49 -0.150062 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371833D-01 + MO Center= -5.7D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215434 7 C px 85 -0.206177 10 O py + 48 -0.160297 6 C px 92 0.156107 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044742D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188024 13 O py 58 -0.181222 7 C py + 85 -0.180921 10 O py 94 0.164907 11 C py + 101 0.153756 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344959D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206217 11 C py 85 -0.197702 10 O py + 13 -0.170434 2 C py 22 0.166828 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.186916D-01 + MO Center= -7.9D-01, -3.2D-01, -1.4D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270765 8 O s 84 0.239261 10 O px + 111 -0.184711 13 O px 66 -0.167644 8 O px + 67 -0.158200 8 O py 88 0.153511 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993872D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242789 9 O py 103 0.225596 12 C py + 78 -0.211238 9 O s 77 -0.204846 9 O pz + 41 0.182897 5 C pz 101 0.178139 12 C s + 105 0.173547 12 C s 42 -0.165558 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936277D-01 + MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289413 13 O pz 103 -0.188535 12 C py + 117 0.187318 13 O pz 78 -0.180639 9 O s + 77 -0.179672 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751289D-01 + MO Center= -2.8D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203498 10 O px 57 0.179774 7 C px + 111 0.157942 13 O px 67 -0.154269 8 O py + 69 0.153689 8 O s 22 0.152274 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680783D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209045 8 O px 31 0.171863 4 C py + 111 -0.171900 13 O px 30 -0.162484 4 C px + 22 0.157679 3 C py 51 -0.155289 6 C s + 94 -0.150002 11 C py + + Vector 32 Occ=2.000000D+00 E=-6.479859D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399651 10 O pz 90 0.278753 10 O pz + 95 0.273961 11 C pz 68 0.228010 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360894D-01 + MO Center= 2.6D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208379 1 C px 12 0.207878 2 C px + 39 0.169583 5 C px 57 -0.152202 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258236D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244994 1 C py 13 0.200809 2 C py + 12 0.188855 2 C px 49 -0.187129 6 C py + 122 0.180642 16 H s 120 -0.155714 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914084D-01 + MO Center= -8.9D-01, -4.8D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287434 10 O px 66 0.263140 8 O px + 88 0.185368 10 O px 93 -0.184039 11 C px + 70 0.168840 8 O px 85 0.168865 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853348D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297996 9 O pz 41 0.271931 5 C pz + 113 0.254345 13 O pz 104 -0.216728 12 C pz + 117 0.190943 13 O pz 81 0.180066 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766481D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266353 5 C py 41 0.235631 5 C pz + 130 0.234300 20 H s 22 -0.174384 3 C py + 131 0.170009 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619396D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300881 13 O px 39 -0.281281 5 C px + 115 0.216219 13 O px 21 -0.199146 3 C px + 30 0.184608 4 C px 43 -0.171902 5 C px + 3 0.166441 1 C px 128 0.160388 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385988D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221534 4 C py 22 -0.203890 3 C py + 4 0.188372 1 C py 13 -0.186155 2 C py + 124 0.162630 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223772D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226566 9 O px 30 -0.205549 4 C px + 57 -0.203750 7 C px 3 -0.189835 1 C px + 21 0.190156 3 C px 12 0.163907 2 C px + 79 0.160228 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195046D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217439 13 O pz 86 0.198881 10 O pz + 5 -0.179705 1 C pz 117 0.173683 13 O pz + 32 -0.169072 4 C pz 90 0.162162 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872352D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393503 8 O pz 86 -0.318667 10 O pz + 72 0.301704 8 O pz 90 -0.279106 10 O pz + 111 -0.169608 13 O px 95 0.156246 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715252D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310372 13 O px 75 -0.308696 9 O px + 67 0.300453 8 O py 115 0.264156 13 O px + 79 -0.238566 9 O px 71 0.216405 8 O py + 86 -0.187726 10 O pz 51 0.174864 6 C s + 90 -0.159144 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639566D-01 + MO Center= -1.2D+00, -1.2D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353537 8 O py 66 -0.268468 8 O px + 71 0.255129 8 O py 52 -0.243588 6 C px + 75 0.226116 9 O px 85 0.184562 10 O py + 89 0.185448 10 O py 70 -0.182850 8 O px + 48 -0.174795 6 C px 79 0.171800 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543383D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526426 9 O py 80 0.380258 9 O py + 114 0.186591 13 O s 117 0.183266 13 O pz + 113 0.177823 13 O pz 40 0.158035 5 C py + 42 -0.152757 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657260D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321832 6 C pz 54 0.290434 6 C pz + 32 -0.283518 4 C pz 36 -0.234523 4 C pz + 14 -0.213829 2 C pz 5 0.183942 1 C pz + 18 -0.176155 2 C pz 68 -0.171749 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537414D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295702 3 C pz 59 -0.294541 7 C pz + 27 0.252537 3 C pz 14 -0.241208 2 C pz + 5 0.228588 1 C pz 63 -0.216620 7 C pz + 18 -0.207727 2 C pz 9 0.192769 1 C pz + 113 0.151751 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.431112D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425885 4 C pz 54 0.380268 6 C pz + 9 -0.310636 1 C pz 63 -0.277551 7 C pz + 72 -0.266785 8 O pz 95 0.266027 11 C pz + 99 0.267032 11 C pz 32 0.264052 4 C pz + 50 0.217036 6 C pz 68 -0.215043 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278687D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501710 1 C pz 18 0.487696 2 C pz + 27 -0.478052 3 C pz 63 -0.457923 7 C pz + 59 -0.303817 7 C pz 5 0.271499 1 C pz + 14 0.263567 2 C pz 23 -0.254273 3 C pz + 105 0.151264 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698348D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.577060 12 C px 129 0.536990 19 H s + 133 -0.492213 21 H s 102 0.485618 12 C px + 79 -0.450861 9 O px 75 -0.337068 9 O px + 43 0.313489 5 C px 61 -0.287205 7 C px + 15 0.266053 2 C s 51 -0.248510 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.118209D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384897 14 H s 87 -0.855658 10 O s + 42 -0.664534 5 C s 129 0.543135 19 H s + 96 0.494304 11 C s 52 0.471018 6 C px + 88 0.453936 10 O px 60 -0.435672 7 C s + 133 0.365360 21 H s 33 -0.335574 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200057D-01 + MO Center= -4.7D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.601027 11 C pz 36 -0.529502 4 C pz + 95 0.430817 11 C pz 27 0.394463 3 C pz + 18 0.371765 2 C pz 72 -0.367176 8 O pz + 54 -0.333885 6 C pz 68 -0.250788 8 O pz + 32 -0.224912 4 C pz 90 -0.218189 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333304D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.197967 18 H s 33 -1.002177 4 C s + 125 0.964417 17 H s 123 0.911131 16 H s + 24 -0.833504 3 C s 15 -0.605280 2 C s + 42 0.601124 5 C s 121 0.548279 15 H s + 34 -0.498040 4 C px 6 -0.464212 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.565600D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360760 5 C s 133 -1.369348 21 H s + 131 -0.989566 20 H s 129 -0.909340 19 H s + 119 0.579879 14 H s 105 -0.516313 12 C s + 123 -0.466047 16 H s 44 0.368519 5 C py + 16 0.341634 2 C px 114 0.325338 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853121D-01 + MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.391914 17 H s 123 -1.370017 16 H s + 24 -1.304099 3 C s 15 0.881886 2 C s + 131 0.863401 20 H s 121 0.858611 15 H s + 26 0.660871 3 C py 16 0.622366 2 C px + 17 0.550971 2 C py 7 0.527883 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953681D-01 + MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411546 20 H s 45 -1.028552 5 C pz + 127 0.851981 18 H s 129 -0.847344 19 H s + 33 -0.803201 4 C s 121 -0.789718 15 H s + 6 0.710555 1 C s 133 -0.675969 21 H s + 123 0.586858 16 H s 24 0.532902 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139626D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.935205 18 H s 123 -1.619602 16 H s + 6 1.434090 1 C s 34 -1.367926 4 C px + 16 1.240665 2 C px 33 -0.870915 4 C s + 60 0.735534 7 C s 35 0.601191 4 C py + 51 -0.590594 6 C s 131 -0.573270 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202770D-01 + MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.341744 17 H s 26 1.157682 3 C py + 121 -1.139379 15 H s 43 -1.006226 5 C px + 129 -0.973009 19 H s 133 0.975195 21 H s + 7 -0.857851 1 C px 15 0.801572 2 C s + 62 0.801253 7 C py 16 -0.779516 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.305999D-01 + MO Center= 8.1D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.401513 15 H s 129 -1.307224 19 H s + 125 -1.142151 17 H s 43 -1.117965 5 C px + 133 1.086275 21 H s 26 -1.070206 3 C py + 7 1.028147 1 C px 60 0.747144 7 C s + 51 -0.711390 6 C s 52 -0.706495 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512409D-01 + MO Center= 3.4D-01, 3.9D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.703430 12 C s 44 1.062419 5 C py + 15 -0.903463 2 C s 114 -0.866263 13 O s + 121 0.807658 15 H s 131 -0.584791 20 H s + 8 0.526979 1 C py 35 0.520437 4 C py + 9 -0.506792 1 C pz 60 0.486656 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.719388D-01 + MO Center= 3.7D-01, -9.5D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.651970 1 C py 62 0.652320 7 C py + 121 0.653127 15 H s 54 -0.633765 6 C pz + 114 -0.607032 13 O s 24 0.595747 3 C s + 15 -0.572777 2 C s 35 0.529916 4 C py + 96 -0.510608 11 C s 18 -0.461844 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061086D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.193879 12 C s 42 -2.003268 5 C s + 44 1.634994 5 C py 107 1.492214 12 C py + 45 -1.004746 5 C pz 33 -0.704755 4 C s + 108 -0.708264 12 C pz 96 0.660377 11 C s + 17 -0.539442 2 C py 16 0.452415 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212013D-01 + MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.849258 7 C s 33 -1.766738 4 C s + 24 1.665345 3 C s 26 1.266055 3 C py + 34 1.141258 4 C px 96 1.092749 11 C s + 51 -1.022142 6 C s 69 -1.000978 8 O s + 15 -0.986853 2 C s 17 -0.942412 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.294272D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.129793 11 C s 6 1.586519 1 C s + 60 -1.353205 7 C s 52 1.096964 6 C px + 25 0.891191 3 C px 33 -0.861410 4 C s + 87 -0.764117 10 O s 89 0.760974 10 O py + 62 0.742863 7 C py 15 0.710974 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577464D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.881411 11 C s 33 1.702617 4 C s + 6 -1.474731 1 C s 69 -1.336753 8 O s + 25 -1.292331 3 C px 97 -1.048740 11 C px + 34 -1.029174 4 C px 17 0.901919 2 C py + 53 -0.857151 6 C py 78 -0.808873 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847958D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.714508 9 O s 60 -1.680197 7 C s + 108 -1.682645 12 C pz 96 1.198809 11 C s + 33 1.114617 4 C s 105 -1.097447 12 C s + 42 -1.052763 5 C s 107 1.040985 12 C py + 8 0.915522 1 C py 16 -0.834435 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985366D-01 + MO Center= 1.1D+00, -1.6D+00, -2.9D-02, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.457478 3 C s 15 -2.411674 2 C s + 35 2.042947 4 C py 7 -1.546816 1 C px + 17 1.471703 2 C py 6 -1.178085 1 C s + 52 1.181916 6 C px 97 1.108873 11 C px + 33 1.068856 4 C s 26 0.928779 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.988976D-01 + MO Center= 4.3D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.053941 6 C py 8 1.930478 1 C py + 60 -1.547940 7 C s 108 1.437585 12 C pz + 6 1.265611 1 C s 15 1.238773 2 C s + 97 -1.203871 11 C px 51 -1.165683 6 C s + 78 -1.132935 9 O s 24 1.043694 3 C s + + Vector 69 Occ=0.000000D+00 E= 5.390252D-01 + MO Center= 2.9D-01, 2.4D-01, -4.9D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592823 7 C s 51 2.248494 6 C s + 17 -1.560524 2 C py 108 1.443904 12 C pz + 98 1.380905 11 C py 6 -1.317188 1 C s + 116 1.140730 13 O py 8 -1.121756 1 C py + 53 -1.068669 6 C py 107 1.054638 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01869139 y = -0.01575622 z = 0.08599406 + + moments of inertia (a.u.) + ------------------ + 2437.522813880887 64.507455717390 46.641319516835 + 64.507455717390 1558.435682040143 -53.560775087432 + 46.641319516835 -53.560775087432 3622.151688939622 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.768531 0.000000 2.031674 + 1 0 1 0 0.247333 0.000000 1.157582 + 1 0 0 1 -0.884117 0.000000 6.288432 + + 2 2 0 0 -53.285359 0.000000 737.685024 + 2 1 1 0 -7.395455 0.000000 -46.484302 + 2 1 0 1 -0.252463 0.000000 -27.775704 + 2 0 2 0 -44.835398 0.000000 1260.327550 + 2 0 1 1 -3.621358 0.000000 14.800282 + 2 0 0 2 -62.305360 0.000000 98.658238 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-3.4D-06 hess= 1.7D-06 energy= -644.675696 mode=accept + new step= 1.00 predicted energy= -644.675696 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32989550 -2.30338081 0.18249167 + 2 C 6.0000 1.96697272 -0.86229058 -0.34436411 + 3 C 6.0000 0.88947580 -2.95132772 0.14721996 + 4 C 6.0000 2.04198312 -2.22601420 -0.12042499 + 5 C 6.0000 0.43415075 3.44771619 -0.30232367 + 6 C 6.0000 -0.42816163 -0.92946085 -0.04428016 + 7 C 6.0000 0.74338178 -0.22031417 -0.30236521 + 8 O 8.0000 -2.78734630 -1.01996899 0.22267079 + 9 O 8.0000 0.50533378 1.86998085 1.52160696 + 10 O 8.0000 -1.88710937 0.96818565 -0.20901223 + 11 C 6.0000 -1.78877659 -0.36041640 0.00763941 + 12 C 6.0000 0.54718531 2.11189718 0.34185238 + 13 O 8.0000 0.74882597 1.13698737 -0.59906772 + 14 H 1.0000 -2.78744042 1.27931794 -0.14489025 + 15 H 1.0000 -1.23078051 -2.84546803 0.38408313 + 16 H 1.0000 2.84182271 -0.28268295 -0.55584945 + 17 H 1.0000 0.94096047 -4.00679596 0.32493056 + 18 H 1.0000 2.99455369 -2.71736860 -0.15333642 + 19 H 1.0000 -0.39621675 3.43909973 -0.99459194 + 20 H 1.0000 0.28412528 4.20383134 0.45100248 + 21 H 1.0000 1.33256377 3.66270192 -0.86590696 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.5177190429 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0316735480 1.1575820476 6.2884322395 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675696457803 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623412 -4.352759 0.344859 -0.000031 -0.000010 0.000006 + 2 C 3.717039 -1.629493 -0.650754 -0.000013 -0.000040 0.000009 + 3 C 1.680866 -5.577201 0.278205 0.000005 0.000036 -0.000029 + 4 C 3.858789 -4.206557 -0.227570 -0.000001 0.000034 0.000016 + 5 C 0.820426 6.515239 -0.571309 0.000043 0.000009 0.000030 + 6 C -0.809108 -1.756426 -0.083677 -0.000042 -0.000007 0.000105 + 7 C 1.404788 -0.416333 -0.571387 0.000042 -0.000022 -0.000120 + 8 O -5.267321 -1.927462 0.420787 0.000015 0.000013 -0.000069 + 9 O 0.954942 3.533751 2.875420 0.000088 -0.000002 -0.000035 + 10 O -3.566120 1.829606 -0.394976 -0.000004 -0.000041 0.000071 + 11 C -3.380298 -0.681088 0.014436 0.000018 -0.000005 -0.000033 + 12 C 1.034030 3.990907 0.646007 -0.000054 0.000015 0.000051 + 13 O 1.415076 2.148595 -1.132074 -0.000078 0.000004 0.000047 + 14 H -5.267499 2.417560 -0.273803 -0.000015 0.000001 -0.000017 + 15 H -2.325838 -5.377155 0.725812 0.000021 0.000004 0.000014 + 16 H 5.370266 -0.534193 -1.050403 0.000004 -0.000004 -0.000021 + 17 H 1.778157 -7.571746 0.614030 0.000001 0.000004 0.000028 + 18 H 5.658886 -5.135082 -0.289764 -0.000004 -0.000005 -0.000014 + 19 H -0.748741 6.498956 -1.879506 0.000013 -0.000006 -0.000042 + 20 H 0.536919 7.944089 0.852271 -0.000051 -0.000006 -0.000038 + 21 H 2.518180 6.921503 -1.636327 0.000043 0.000027 0.000042 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.24 | + ---------------------------------------- + | WALL | 0.09 | 15.24 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -644.67569646 -1.6D-06 0.00005 0.00002 0.00331 0.00889 1267.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 -0.00001 + 2 Stretch 1 6 1.39597 -0.00002 + 3 Stretch 1 15 1.07056 -0.00002 + 4 Stretch 2 4 1.38402 -0.00004 + 5 Stretch 2 7 1.38242 -0.00001 + 6 Stretch 2 16 1.07053 0.00001 + 7 Stretch 3 4 1.38780 -0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 -0.00000 + 10 Stretch 5 12 1.48733 0.00002 + 11 Stretch 5 19 1.08112 0.00002 + 12 Stretch 5 20 1.07783 -0.00002 + 13 Stretch 5 21 1.08212 0.00002 + 14 Stretch 6 7 1.39356 0.00005 + 15 Stretch 6 11 1.47573 -0.00003 + 16 Stretch 7 13 1.38936 0.00003 + 17 Stretch 8 11 1.21589 -0.00003 + 18 Stretch 9 12 1.20503 -0.00004 + 19 Stretch 10 11 1.34974 -0.00005 + 20 Stretch 10 14 0.95473 0.00001 + 21 Stretch 12 13 1.36983 0.00002 + 22 Bend 1 3 4 119.52958 0.00002 + 23 Bend 1 3 17 120.01486 -0.00001 + 24 Bend 1 6 7 118.14746 -0.00002 + 25 Bend 1 6 11 116.02077 -0.00002 + 26 Bend 2 4 3 120.07722 0.00001 + 27 Bend 2 4 18 119.64784 -0.00000 + 28 Bend 2 7 6 120.89123 -0.00002 + 29 Bend 2 7 13 116.34115 -0.00002 + 30 Bend 3 1 6 121.31033 -0.00001 + 31 Bend 3 1 15 120.67380 -0.00000 + 32 Bend 3 4 18 120.27486 -0.00001 + 33 Bend 4 2 7 120.04180 0.00001 + 34 Bend 4 2 16 121.40972 -0.00001 + 35 Bend 4 3 17 120.45554 -0.00001 + 36 Bend 5 12 9 126.99104 0.00002 + 37 Bend 5 12 13 110.66424 -0.00001 + 38 Bend 6 1 15 118.01578 0.00001 + 39 Bend 6 7 13 122.68193 0.00004 + 40 Bend 6 11 8 123.65957 -0.00001 + 41 Bend 6 11 10 116.17325 0.00002 + 42 Bend 7 2 16 118.54808 -0.00000 + 43 Bend 7 6 11 125.83114 0.00003 + 44 Bend 7 13 12 123.23083 0.00003 + 45 Bend 8 11 10 120.16588 -0.00002 + 46 Bend 9 12 13 122.32458 -0.00001 + 47 Bend 11 10 14 112.25340 -0.00000 + 48 Bend 12 5 19 109.18042 0.00000 + 49 Bend 12 5 20 109.75021 0.00002 + 50 Bend 12 5 21 109.93199 -0.00001 + 51 Bend 19 5 20 110.25655 -0.00001 + 52 Bend 19 5 21 107.80412 0.00000 + 53 Bend 20 5 21 109.88918 -0.00001 + 54 Torsion 1 3 4 2 0.26995 0.00001 + 55 Torsion 1 3 4 18 -179.83292 0.00001 + 56 Torsion 1 6 7 2 0.57062 0.00001 + 57 Torsion 1 6 7 13 177.08024 0.00001 + 58 Torsion 1 6 11 8 -0.52016 -0.00003 + 59 Torsion 1 6 11 10 179.89460 -0.00002 + 60 Torsion 2 4 3 17 -179.78323 0.00001 + 61 Torsion 2 7 6 11 -179.12640 0.00002 + 62 Torsion 2 7 13 12 -108.55187 0.00001 + 63 Torsion 3 1 6 7 -0.32618 0.00000 + 64 Torsion 3 1 6 11 179.40048 -0.00001 + 65 Torsion 3 4 2 7 -0.02847 0.00000 + 66 Torsion 3 4 2 16 -179.79424 0.00000 + 67 Torsion 4 2 7 6 -0.40064 -0.00001 + 68 Torsion 4 2 7 13 -177.12270 -0.00001 + 69 Torsion 4 3 1 6 -0.08860 -0.00001 + 70 Torsion 4 3 1 15 179.80141 -0.00000 + 71 Torsion 5 12 13 7 -172.64275 -0.00003 + 72 Torsion 6 1 3 17 179.96434 -0.00001 + 73 Torsion 6 7 2 16 179.37180 -0.00001 + 74 Torsion 6 7 13 12 74.79025 0.00000 + 75 Torsion 6 11 10 14 -178.82002 -0.00001 + 76 Torsion 7 2 4 18 -179.92624 0.00000 + 77 Torsion 7 6 1 15 179.78097 -0.00000 + 78 Torsion 7 6 11 8 179.18256 -0.00004 + 79 Torsion 7 6 11 10 -0.40267 -0.00003 + 80 Torsion 7 13 12 9 8.88421 -0.00002 + 81 Torsion 8 11 10 14 1.57928 -0.00000 + 82 Torsion 9 12 5 19 -122.10497 -0.00003 + 83 Torsion 9 12 5 20 -1.14905 -0.00003 + 84 Torsion 9 12 5 21 119.82803 -0.00003 + 85 Torsion 11 6 1 15 -0.49237 -0.00002 + 86 Torsion 11 6 7 13 -2.61679 0.00002 + 87 Torsion 13 7 2 16 2.64973 -0.00001 + 88 Torsion 13 12 5 19 59.51053 -0.00002 + 89 Torsion 13 12 5 20 -179.53355 -0.00002 + 90 Torsion 13 12 5 21 -58.55647 -0.00002 + 91 Torsion 15 1 3 17 -0.14565 -0.00000 + 92 Torsion 16 2 4 18 0.30798 -0.00000 + 93 Torsion 17 3 4 18 0.11390 0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1267.7s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1267.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12938 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756943818 2.92D-03 3.53D-04 565.1 + 2 -644.6756968489 3.58D-04 6.79D-05 568.0 + 3 -644.6756968546 2.55D-06 8.09D-07 569.2 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675696854558 + One-electron energy = -2441.872349578086 + Two-electron energy = 1010.654804998714 + Nuclear repulsion energy = 786.541847724814 + + Time for solution = 13.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498236D+00 + MO Center= -1.4D+00, 5.0D-01, -9.1D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326723 10 O s 83 0.289066 10 O s + 114 0.225011 13 O s 92 0.208338 11 C s + 65 0.202978 8 O s 69 0.197666 8 O s + 110 0.175072 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487489D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339494 13 O s 110 0.281983 13 O s + 78 0.215055 9 O s 74 0.208532 9 O s + 101 0.201076 12 C s 87 -0.194382 10 O s + 83 -0.170449 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391512D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371465 9 O s 114 0.372203 13 O s + 74 -0.352887 9 O s 110 0.271903 13 O s + 104 -0.212414 12 C pz 73 0.161541 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382688D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395266 8 O s 87 -0.380652 10 O s + 65 0.344263 8 O s 83 -0.300903 10 O s + 94 -0.180857 11 C py 64 -0.159786 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191584D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202125 6 C s 2 0.183069 1 C s + 56 0.176180 7 C s 11 0.170742 2 C s + 29 0.170434 4 C s 20 0.169273 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073282D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236831 4 C s 47 0.237399 6 C s + 33 -0.159505 4 C s 20 -0.156857 3 C s + 51 0.156201 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064545D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200397 1 C s 11 -0.187570 2 C s + 38 0.181946 5 C s 42 0.174819 5 C s + 56 -0.163187 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022158D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269288 5 C s 42 0.267811 5 C s + 20 -0.171892 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257779D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218980 11 C s 29 0.188656 4 C s + 85 -0.162061 10 O py 33 0.159134 4 C s + 84 0.153830 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775160D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244022 13 O py 20 -0.171147 3 C s + 116 0.153507 13 O py 49 -0.150061 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371901D-01 + MO Center= -5.6D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215474 7 C px 85 -0.206227 10 O py + 48 -0.160313 6 C px 92 0.156112 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044757D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188036 13 O py 58 -0.181224 7 C py + 85 -0.180916 10 O py 94 0.164915 11 C py + 101 0.153753 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344965D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206236 11 C py 85 -0.197764 10 O py + 13 -0.170413 2 C py 22 0.166887 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187205D-01 + MO Center= -7.9D-01, -3.2D-01, -1.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270772 8 O s 84 0.239416 10 O px + 111 -0.184771 13 O px 66 -0.167655 8 O px + 67 -0.158112 8 O py 88 0.153616 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993866D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242773 9 O py 103 0.225619 12 C py + 78 -0.211258 9 O s 77 -0.204896 9 O pz + 41 0.182945 5 C pz 101 0.178162 12 C s + 105 0.173587 12 C s 42 -0.165622 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936324D-01 + MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289392 13 O pz 103 -0.188413 12 C py + 117 0.187310 13 O pz 78 -0.180659 9 O s + 77 -0.179662 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751271D-01 + MO Center= -2.7D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203422 10 O px 57 0.179814 7 C px + 111 0.157952 13 O px 67 -0.154209 8 O py + 69 0.153611 8 O s 22 0.152231 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680839D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209141 8 O px 31 0.171819 4 C py + 111 -0.171845 13 O px 30 -0.162423 4 C px + 22 0.157772 3 C py 51 -0.155287 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479857D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399647 10 O pz 90 0.278764 10 O pz + 95 0.273851 11 C pz 68 0.227984 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360956D-01 + MO Center= 2.5D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208290 1 C px 12 0.207769 2 C px + 39 0.169546 5 C px 57 -0.152144 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258201D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244971 1 C py 13 0.200753 2 C py + 12 0.189039 2 C px 49 -0.187107 6 C py + 122 0.180693 16 H s 120 -0.155763 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914096D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287407 10 O px 66 0.263085 8 O px + 88 0.185380 10 O px 93 -0.183993 11 C px + 70 0.168808 8 O px 85 0.168731 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853324D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298064 9 O pz 41 0.271677 5 C pz + 113 0.254452 13 O pz 104 -0.216821 12 C pz + 117 0.191017 13 O pz 81 0.180113 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766376D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266353 5 C py 41 0.235875 5 C pz + 130 0.234475 20 H s 22 -0.174344 3 C py + 131 0.170151 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619556D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300959 13 O px 39 -0.281304 5 C px + 115 0.216274 13 O px 21 -0.199110 3 C px + 30 0.184578 4 C px 43 -0.171923 5 C px + 3 0.166408 1 C px 128 0.160533 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385880D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221550 4 C py 22 -0.203938 3 C py + 4 0.188381 1 C py 13 -0.186239 2 C py + 124 0.162622 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223758D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226520 9 O px 30 -0.205583 4 C px + 57 -0.203749 7 C px 3 -0.189878 1 C px + 21 0.190234 3 C px 12 0.163942 2 C px + 79 0.160200 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195189D-01 + MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217443 13 O pz 86 0.198927 10 O pz + 5 -0.179692 1 C pz 117 0.173677 13 O pz + 32 -0.169037 4 C pz 90 0.162198 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872577D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393474 8 O pz 86 -0.318485 10 O pz + 72 0.301672 8 O pz 90 -0.278959 10 O pz + 111 -0.169685 13 O px 95 0.156234 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715327D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.310175 13 O px 75 -0.308612 9 O px + 67 0.300646 8 O py 115 0.263979 13 O px + 79 -0.238492 9 O px 71 0.216544 8 O py + 86 -0.187829 10 O pz 51 0.174962 6 C s + 90 -0.159243 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639667D-01 + MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353512 8 O py 66 -0.268419 8 O px + 71 0.255106 8 O py 52 -0.243582 6 C px + 75 0.226343 9 O px 85 0.184528 10 O py + 89 0.185422 10 O py 70 -0.182818 8 O px + 48 -0.174805 6 C px 79 0.171965 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543348D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526514 9 O py 80 0.380331 9 O py + 114 0.186639 13 O s 117 0.183234 13 O pz + 113 0.177777 13 O pz 40 0.158055 5 C py + 42 -0.152787 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657234D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321857 6 C pz 54 0.290441 6 C pz + 32 -0.283553 4 C pz 36 -0.234555 4 C pz + 14 -0.213800 2 C pz 5 0.183894 1 C pz + 18 -0.176123 2 C pz 68 -0.171734 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537409D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295704 3 C pz 59 -0.294520 7 C pz + 27 0.252538 3 C pz 14 -0.241281 2 C pz + 5 0.228642 1 C pz 63 -0.216620 7 C pz + 18 -0.207774 2 C pz 9 0.192818 1 C pz + 113 0.151751 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.430240D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425908 4 C pz 54 0.380171 6 C pz + 9 -0.310703 1 C pz 63 -0.277571 7 C pz + 72 -0.266777 8 O pz 95 0.266036 11 C pz + 99 0.267082 11 C pz 32 0.264068 4 C pz + 50 0.217009 6 C pz 68 -0.215041 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278693D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501753 1 C pz 18 0.487742 2 C pz + 27 -0.478107 3 C pz 63 -0.457975 7 C pz + 59 -0.303828 7 C pz 5 0.271517 1 C pz + 14 0.263575 2 C pz 23 -0.254292 3 C pz + 105 0.151162 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698421D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576988 12 C px 129 0.537321 19 H s + 133 -0.491843 21 H s 102 0.485578 12 C px + 79 -0.450796 9 O px 75 -0.337013 9 O px + 43 0.313427 5 C px 61 -0.287241 7 C px + 15 0.266064 2 C s 51 -0.248659 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117871D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384983 14 H s 87 -0.855736 10 O s + 42 -0.664955 5 C s 129 0.543652 19 H s + 96 0.494273 11 C s 52 0.471124 6 C px + 88 0.453867 10 O px 60 -0.435545 7 C s + 133 0.365402 21 H s 33 -0.335015 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199829D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600946 11 C pz 36 -0.529526 4 C pz + 95 0.430754 11 C pz 27 0.394474 3 C pz + 18 0.371779 2 C pz 72 -0.367116 8 O pz + 54 -0.334057 6 C pz 68 -0.250762 8 O pz + 32 -0.224945 4 C pz 90 -0.218155 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333307D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198106 18 H s 33 -1.002397 4 C s + 125 0.964763 17 H s 123 0.911235 16 H s + 24 -0.833728 3 C s 15 -0.605219 2 C s + 42 0.600967 5 C s 121 0.548488 15 H s + 34 -0.498104 4 C px 6 -0.464262 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566043D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360799 5 C s 133 -1.369137 21 H s + 131 -0.990482 20 H s 129 -0.908705 19 H s + 119 0.580086 14 H s 105 -0.516043 12 C s + 123 -0.465698 16 H s 44 0.368902 5 C py + 16 0.341333 2 C px 114 0.325431 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853159D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.391915 17 H s 123 -1.370159 16 H s + 24 -1.304113 3 C s 15 0.882136 2 C s + 121 0.858943 15 H s 131 0.862688 20 H s + 26 0.660914 3 C py 16 0.622377 2 C px + 17 0.550988 2 C py 7 0.528117 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953809D-01 + MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411874 20 H s 45 -1.028730 5 C pz + 127 0.852007 18 H s 129 -0.846021 19 H s + 33 -0.802861 4 C s 121 -0.789247 15 H s + 6 0.710483 1 C s 133 -0.678168 21 H s + 123 0.586239 16 H s 24 0.532479 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139608D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.934501 18 H s 123 -1.619904 16 H s + 6 1.434075 1 C s 34 -1.367134 4 C px + 16 1.240198 2 C px 33 -0.871010 4 C s + 60 0.735087 7 C s 35 0.600939 4 C py + 51 -0.590662 6 C s 131 -0.573893 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202859D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.344410 17 H s 26 1.160620 3 C py + 121 -1.141318 15 H s 43 -1.004671 5 C px + 129 -0.972491 19 H s 133 0.972799 21 H s + 7 -0.860032 1 C px 15 0.801248 2 C s + 62 0.803798 7 C py 16 -0.783049 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306147D-01 + MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.400130 15 H s 129 -1.309721 19 H s + 125 -1.139776 17 H s 43 -1.119614 5 C px + 133 1.087018 21 H s 26 -1.067878 3 C py + 7 1.026839 1 C px 60 0.746234 7 C s + 51 -0.710120 6 C s 52 -0.705639 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512672D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.704808 12 C s 44 1.063283 5 C py + 15 -0.902330 2 C s 114 -0.866733 13 O s + 121 0.805631 15 H s 131 -0.584822 20 H s + 8 0.526197 1 C py 35 0.520215 4 C py + 9 -0.506316 1 C pz 60 0.486297 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718884D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652220 1 C py 62 0.652398 7 C py + 121 0.654359 15 H s 54 -0.633606 6 C pz + 114 -0.606674 13 O s 24 0.596184 3 C s + 15 -0.573328 2 C s 35 0.530262 4 C py + 96 -0.510483 11 C s 18 -0.461707 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061334D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.193397 12 C s 42 -2.003349 5 C s + 44 1.634690 5 C py 107 1.492259 12 C py + 45 -1.004913 5 C pz 33 -0.705290 4 C s + 108 -0.708401 12 C pz 96 0.659943 11 C s + 17 -0.540036 2 C py 16 0.452043 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212001D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.847083 7 C s 33 -1.767396 4 C s + 24 1.665402 3 C s 26 1.265445 3 C py + 34 1.141647 4 C px 96 1.096281 11 C s + 51 -1.022306 6 C s 69 -1.001568 8 O s + 15 -0.986342 2 C s 17 -0.942630 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293914D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.128085 11 C s 6 1.585349 1 C s + 60 -1.356430 7 C s 52 1.097341 6 C px + 25 0.889817 3 C px 33 -0.857524 4 C s + 87 -0.764134 10 O s 89 0.760910 10 O py + 62 0.743546 7 C py 15 0.712457 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577298D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.880948 11 C s 33 1.703172 4 C s + 6 -1.474857 1 C s 69 -1.336652 8 O s + 25 -1.292833 3 C px 97 -1.048778 11 C px + 34 -1.029551 4 C px 17 0.902025 2 C py + 53 -0.857058 6 C py 78 -0.808514 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847985D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.714118 9 O s 60 -1.680172 7 C s + 108 -1.682030 12 C pz 96 1.197534 11 C s + 33 1.115011 4 C s 105 -1.097496 12 C s + 42 -1.052772 5 C s 107 1.041329 12 C py + 8 0.916141 1 C py 16 -0.833665 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985385D-01 + MO Center= 1.1D+00, -1.6D+00, -3.7D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.465892 2 C s 24 -2.406397 3 C s + 35 -2.057769 4 C py 7 1.525838 1 C px + 17 -1.459242 2 C py 6 1.235163 1 C s + 52 -1.210649 6 C px 97 -1.164394 11 C px + 33 -1.074597 4 C s 26 -0.913108 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989028D-01 + MO Center= 5.3D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.045094 6 C py 8 1.929963 1 C py + 60 -1.574629 7 C s 108 1.465646 12 C pz + 6 1.210919 1 C s 51 -1.164035 6 C s + 24 1.155515 3 C s 78 -1.153184 9 O s + 97 -1.151288 11 C px 15 1.127019 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.390276D-01 + MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592297 7 C s 51 2.249211 6 C s + 17 -1.560727 2 C py 108 1.443932 12 C pz + 98 1.381029 11 C py 6 -1.316501 1 C s + 116 1.140436 13 O py 8 -1.121466 1 C py + 53 -1.067210 6 C py 107 1.054664 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01831621 y = -0.01560145 z = 0.08605459 + + moments of inertia (a.u.) + ------------------ + 2437.440052621110 64.987238461194 46.717627737845 + 64.987238461194 1558.116098231723 -53.506295748171 + 46.717627737845 -53.506295748171 3621.787537847946 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.767760 0.000000 2.063059 + 1 0 1 0 0.246871 0.000000 1.170714 + 1 0 0 1 -0.884384 0.000000 6.293530 + + 2 2 0 0 -53.287831 0.000000 737.523058 + 2 1 1 0 -7.397215 0.000000 -46.751385 + 2 1 0 1 -0.248694 0.000000 -27.804960 + 2 0 2 0 -44.832582 0.000000 1260.294413 + 2 0 1 1 -3.617814 0.000000 14.779408 + 2 0 0 2 -62.307807 0.000000 98.646724 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-6.8D-07 hess= 2.9D-07 energy= -644.675697 mode=downhill + new step= 1.19 predicted energy= -644.675697 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32987652 -2.30324170 0.18217813 + 2 C 6.0000 1.96744973 -0.86258841 -0.34384065 + 3 C 6.0000 0.88930084 -2.95158957 0.14690241 + 4 C 6.0000 2.04205552 -2.22644813 -0.12024072 + 5 C 6.0000 0.43305208 3.44739252 -0.30254885 + 6 C 6.0000 -0.42774442 -0.92927225 -0.04440385 + 7 C 6.0000 0.74398282 -0.22036708 -0.30213842 + 8 O 8.0000 -2.78687246 -1.01894544 0.22359919 + 9 O 8.0000 0.50536904 1.86999817 1.52152220 + 10 O 8.0000 -1.88609944 0.96886509 -0.20939383 + 11 C 6.0000 -1.78818856 -0.35976144 0.00779584 + 12 C 6.0000 0.54705321 2.11173087 0.34170642 + 13 O 8.0000 0.74958832 1.13684718 -0.59904484 + 14 H 1.0000 -2.78622690 1.28044998 -0.14470600 + 15 H 1.0000 -1.23102111 -2.84513125 0.38330087 + 16 H 1.0000 2.84248347 -0.28310825 -0.55486445 + 17 H 1.0000 0.94042161 -4.00715510 0.32411716 + 18 H 1.0000 2.99453264 -2.71799191 -0.15296311 + 19 H 1.0000 -0.39789861 3.43842340 -0.99406151 + 20 H 1.0000 0.28331431 4.20345446 0.45095780 + 21 H 1.0000 1.33093253 3.66266777 -0.86678958 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.5465071469 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0691171734 1.1732512681 6.2945165546 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1320.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1320.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756954551 6.63D-04 7.14D-05 579.4 + 2 -644.6756969259 3.58D-04 6.79D-05 581.5 + 3 -644.6756969315 3.13D-06 9.77D-07 583.0 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675696931517 + One-electron energy = -2441.881598547758 + Two-electron energy = 1010.659394469388 + Nuclear repulsion energy = 786.546507146853 + + Time for solution = 13.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6202 + 3 -20.5705 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0645 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7187 + 28 -0.6994 + 29 -0.6936 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5195 + 42 -0.4873 + 43 -0.4715 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2200 + 53 0.2333 + 54 0.2566 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498235D+00 + MO Center= -1.4D+00, 5.0D-01, -8.7D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.326678 10 O s 83 0.289026 10 O s + 114 0.225106 13 O s 92 0.208300 11 C s + 65 0.202938 8 O s 69 0.197630 8 O s + 110 0.175149 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487488D+00 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.339448 13 O s 110 0.281945 13 O s + 78 0.215011 9 O s 74 0.208491 9 O s + 101 0.201041 12 C s 87 -0.194468 10 O s + 83 -0.170525 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391513D+00 + MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371475 9 O s 114 0.372190 13 O s + 74 -0.352894 9 O s 110 0.271891 13 O s + 104 -0.212414 12 C pz 73 0.161545 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382690D+00 + MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395268 8 O s 87 -0.380649 10 O s + 65 0.344264 8 O s 83 -0.300900 10 O s + 94 -0.180844 11 C py 64 -0.159786 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191583D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202129 6 C s 2 0.183070 1 C s + 56 0.176182 7 C s 11 0.170739 2 C s + 29 0.170430 4 C s 20 0.169271 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236828 4 C s 47 0.237388 6 C s + 33 -0.159506 4 C s 20 -0.156874 3 C s + 51 0.156194 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064545D+00 + MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200400 1 C s 11 -0.187581 2 C s + 38 0.181938 5 C s 42 0.174810 5 C s + 56 -0.163178 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022158D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269288 5 C s 42 0.267810 5 C s + 20 -0.171890 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257785D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218981 11 C s 29 0.188657 4 C s + 85 -0.162076 10 O py 33 0.159137 4 C s + 84 0.153822 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775162D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244027 13 O py 20 -0.171147 3 C s + 116 0.153508 13 O py 49 -0.150061 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.371915D-01 + MO Center= -5.6D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215482 7 C px 85 -0.206236 10 O py + 48 -0.160317 6 C px 92 0.156113 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044761D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.188039 13 O py 58 -0.181225 7 C py + 85 -0.180915 10 O py 94 0.164916 11 C py + 101 0.153753 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344967D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206239 11 C py 85 -0.197776 10 O py + 13 -0.170409 2 C py 22 0.166898 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187260D-01 + MO Center= -7.9D-01, -3.2D-01, -1.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270773 8 O s 84 0.239446 10 O px + 111 -0.184783 13 O px 66 -0.167657 8 O px + 67 -0.158095 8 O py 88 0.153636 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.993865D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.242770 9 O py 103 0.225624 12 C py + 78 -0.211262 9 O s 77 -0.204905 9 O pz + 41 0.182954 5 C pz 101 0.178167 12 C s + 105 0.173595 12 C s 42 -0.165635 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936334D-01 + MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289388 13 O pz 103 -0.188389 12 C py + 117 0.187308 13 O pz 78 -0.180663 9 O s + 77 -0.179661 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751267D-01 + MO Center= -2.7D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203408 10 O px 57 0.179821 7 C px + 111 0.157954 13 O px 67 -0.154197 8 O py + 69 0.153596 8 O s 22 0.152222 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.680850D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209160 8 O px 31 0.171811 4 C py + 111 -0.171834 13 O px 30 -0.162411 4 C px + 22 0.157790 3 C py 51 -0.155286 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479857D-01 + MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399646 10 O pz 90 0.278766 10 O pz + 95 0.273829 11 C pz 68 0.227978 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360968D-01 + MO Center= 2.5D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.208273 1 C px 12 0.207748 2 C px + 39 0.169538 5 C px 57 -0.152133 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258195D-01 + MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244967 1 C py 13 0.200743 2 C py + 12 0.189075 2 C px 49 -0.187103 6 C py + 122 0.180703 16 H s 120 -0.155772 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914098D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287402 10 O px 66 0.263074 8 O px + 88 0.185382 10 O px 93 -0.183984 11 C px + 70 0.168803 8 O px 85 0.168705 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853319D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298078 9 O pz 41 0.271629 5 C pz + 113 0.254472 13 O pz 104 -0.216839 12 C pz + 117 0.191032 13 O pz 81 0.180122 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766356D-01 + MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266353 5 C py 41 0.235922 5 C pz + 130 0.234509 20 H s 22 -0.174337 3 C py + 131 0.170178 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619587D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.300974 13 O px 39 -0.281309 5 C px + 115 0.216284 13 O px 21 -0.199103 3 C px + 30 0.184572 4 C px 43 -0.171927 5 C px + 3 0.166402 1 C px 128 0.160561 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385860D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221553 4 C py 22 -0.203948 3 C py + 4 0.188383 1 C py 13 -0.186255 2 C py + 124 0.162620 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223755D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226511 9 O px 30 -0.205590 4 C px + 57 -0.203749 7 C px 3 -0.189886 1 C px + 21 0.190250 3 C px 12 0.163949 2 C px + 79 0.160194 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195217D-01 + MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217444 13 O pz 86 0.198936 10 O pz + 5 -0.179689 1 C pz 117 0.173675 13 O pz + 32 -0.169030 4 C pz 90 0.162205 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872620D-01 + MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393469 8 O pz 86 -0.318450 10 O pz + 72 0.301666 8 O pz 90 -0.278930 10 O pz + 111 -0.169701 13 O px 95 0.156231 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715341D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.308597 9 O px 111 0.310138 13 O px + 67 0.300681 8 O py 115 0.263946 13 O px + 79 -0.238479 9 O px 71 0.216569 8 O py + 86 -0.187850 10 O pz 51 0.174979 6 C s + 90 -0.159263 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639687D-01 + MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353509 8 O py 66 -0.268411 8 O px + 71 0.255103 8 O py 52 -0.243582 6 C px + 75 0.226385 9 O px 85 0.184522 10 O py + 89 0.185418 10 O py 70 -0.182813 8 O px + 48 -0.174807 6 C px 79 0.171995 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543342D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526531 9 O py 80 0.380345 9 O py + 114 0.186648 13 O s 117 0.183228 13 O pz + 113 0.177769 13 O pz 40 0.158059 5 C py + 42 -0.152792 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657229D-01 + MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321861 6 C pz 54 0.290443 6 C pz + 32 -0.283559 4 C pz 36 -0.234561 4 C pz + 14 -0.213794 2 C pz 5 0.183885 1 C pz + 18 -0.176117 2 C pz 68 -0.171731 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537408D-01 + MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295704 3 C pz 59 -0.294516 7 C pz + 27 0.252539 3 C pz 14 -0.241294 2 C pz + 5 0.228652 1 C pz 63 -0.216620 7 C pz + 18 -0.207782 2 C pz 9 0.192828 1 C pz + 113 0.151751 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.430069D-02 + MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425913 4 C pz 54 0.380152 6 C pz + 9 -0.310716 1 C pz 63 -0.277575 7 C pz + 72 -0.266775 8 O pz 95 0.266038 11 C pz + 99 0.267092 11 C pz 32 0.264071 4 C pz + 50 0.217003 6 C pz 68 -0.215040 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278694D-01 + MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501761 1 C pz 18 0.487751 2 C pz + 27 -0.478117 3 C pz 63 -0.457985 7 C pz + 59 -0.303831 7 C pz 5 0.271520 1 C pz + 14 0.263576 2 C pz 23 -0.254296 3 C pz + 105 0.151143 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698434D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576974 12 C px 129 0.537384 19 H s + 133 -0.491771 21 H s 102 0.485570 12 C px + 79 -0.450784 9 O px 75 -0.337002 9 O px + 43 0.313415 5 C px 61 -0.287251 7 C px + 15 0.266066 2 C s 51 -0.248691 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117806D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.385000 14 H s 87 -0.855750 10 O s + 42 -0.665036 5 C s 129 0.543752 19 H s + 96 0.494268 11 C s 52 0.471146 6 C px + 88 0.453853 10 O px 60 -0.435521 7 C s + 133 0.365410 21 H s 33 -0.334907 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199785D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600931 11 C pz 36 -0.529530 4 C pz + 95 0.430742 11 C pz 27 0.394475 3 C pz + 18 0.371782 2 C pz 72 -0.367104 8 O pz + 54 -0.334090 6 C pz 68 -0.250757 8 O pz + 32 -0.224951 4 C pz 90 -0.218148 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333307D-01 + MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198132 18 H s 33 -1.002442 4 C s + 125 0.964829 17 H s 123 0.911257 16 H s + 24 -0.833769 3 C s 15 -0.605205 2 C s + 42 0.600939 5 C s 121 0.548528 15 H s + 34 -0.498114 4 C px 6 -0.464273 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566129D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360806 5 C s 133 -1.369097 21 H s + 131 -0.990658 20 H s 129 -0.908581 19 H s + 119 0.580126 14 H s 105 -0.515991 12 C s + 123 -0.465633 16 H s 44 0.368975 5 C py + 16 0.341275 2 C px 114 0.325449 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853166D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.391914 17 H s 123 -1.370183 16 H s + 24 -1.304113 3 C s 15 0.882185 2 C s + 121 0.859006 15 H s 131 0.862557 20 H s + 26 0.660922 3 C py 16 0.622374 2 C px + 17 0.550994 2 C py 7 0.528162 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.953834D-01 + MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.411933 20 H s 45 -1.028762 5 C pz + 127 0.852011 18 H s 129 -0.845765 19 H s + 33 -0.802799 4 C s 121 -0.789160 15 H s + 6 0.710466 1 C s 133 -0.678593 21 H s + 123 0.586125 16 H s 24 0.532403 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139605D-01 + MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.934363 18 H s 123 -1.619960 16 H s + 6 1.434072 1 C s 34 -1.366978 4 C px + 16 1.240105 2 C px 33 -0.871031 4 C s + 60 0.734998 7 C s 35 0.600887 4 C py + 51 -0.590671 6 C s 131 -0.574013 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202876D-01 + MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.344927 17 H s 26 1.161190 3 C py + 121 -1.141687 15 H s 43 -1.004367 5 C px + 129 -0.972389 19 H s 133 0.972333 21 H s + 7 -0.860453 1 C px 15 0.801183 2 C s + 62 0.804292 7 C py 16 -0.783733 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306176D-01 + MO Center= 7.8D-02, 5.4D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.399864 15 H s 129 -1.310204 19 H s + 125 -1.139315 17 H s 43 -1.119932 5 C px + 133 1.087160 21 H s 26 -1.067427 3 C py + 7 1.026586 1 C px 60 0.746059 7 C s + 51 -0.709876 6 C s 52 -0.705474 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512723D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.705073 12 C s 44 1.063448 5 C py + 15 -0.902114 2 C s 114 -0.866822 13 O s + 121 0.805240 15 H s 131 -0.584826 20 H s + 8 0.526050 1 C py 35 0.520174 4 C py + 9 -0.506224 1 C pz 60 0.486232 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718786D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.652268 1 C py 62 0.652413 7 C py + 121 0.654598 15 H s 54 -0.633574 6 C pz + 114 -0.606605 13 O s 24 0.596266 3 C s + 15 -0.573433 2 C s 35 0.530328 4 C py + 96 -0.510459 11 C s 18 -0.461680 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061383D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.193305 12 C s 42 -2.003362 5 C s + 44 1.634631 5 C py 107 1.492266 12 C py + 45 -1.004946 5 C pz 33 -0.705393 4 C s + 108 -0.708428 12 C pz 96 0.659865 11 C s + 17 -0.540142 2 C py 16 0.451962 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211998D-01 + MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846653 7 C s 33 -1.767532 4 C s + 24 1.665410 3 C s 26 1.265324 3 C py + 34 1.141723 4 C px 96 1.096974 11 C s + 51 -1.022334 6 C s 69 -1.001682 8 O s + 15 -0.986240 2 C s 17 -0.942682 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.293844D-01 + MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.127751 11 C s 6 1.585120 1 C s + 60 -1.357064 7 C s 52 1.097417 6 C px + 25 0.889548 3 C px 33 -0.856762 4 C s + 87 -0.764137 10 O s 89 0.760897 10 O py + 62 0.743682 7 C py 15 0.712748 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.577266D-01 + MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.880853 11 C s 33 1.703274 4 C s + 6 -1.474883 1 C s 69 -1.336632 8 O s + 25 -1.292927 3 C px 97 -1.048787 11 C px + 34 -1.029620 4 C px 17 0.902046 2 C py + 53 -0.857044 6 C py 78 -0.808449 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.847990D-01 + MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.714039 9 O s 60 -1.680163 7 C s + 108 -1.681907 12 C pz 96 1.197287 11 C s + 33 1.115095 4 C s 105 -1.097505 12 C s + 42 -1.052772 5 C s 107 1.041395 12 C py + 8 0.916262 1 C py 16 -0.833511 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985387D-01 + MO Center= 1.1D+00, -1.6D+00, -3.8D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.475722 2 C s 24 -2.395995 3 C s + 35 -2.060122 4 C py 7 1.521441 1 C px + 17 -1.456493 2 C py 6 1.245852 1 C s + 52 -1.215868 6 C px 97 -1.174788 11 C px + 33 -1.075442 4 C s 26 -0.909875 3 C py + + Vector 68 Occ=0.000000D+00 E= 4.989039D-01 + MO Center= 5.6D-02, -1.4D-01, 1.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.042881 6 C py 8 1.929393 1 C py + 60 -1.579365 7 C s 108 1.470706 12 C pz + 6 1.200103 1 C s 24 1.176736 3 C s + 51 -1.163450 6 C s 78 -1.156817 9 O s + 97 -1.140880 11 C px 15 1.105267 2 C s + + Vector 69 Occ=0.000000D+00 E= 5.390282D-01 + MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592193 7 C s 51 2.249347 6 C s + 17 -1.560762 2 C py 108 1.443938 12 C pz + 98 1.381051 11 C py 6 -1.316371 1 C s + 116 1.140379 13 O py 8 -1.121413 1 C py + 53 -1.066933 6 C py 107 1.054669 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 8 0 4096 4096 + data(b): 2.69e+08 4.19e+06 0.00e+00 2.15e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01824380 y = -0.01557156 z = 0.08606630 + + moments of inertia (a.u.) + ------------------ + 2437.424064844479 65.079828057818 46.732351474509 + 65.079828057818 1558.054430807077 -53.495810932519 + 46.732351474509 -53.495810932519 3621.717231335604 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.44 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.767611 0.000000 2.069117 + 1 0 1 0 0.246783 0.000000 1.173251 + 1 0 0 1 -0.884436 0.000000 6.294517 + + 2 2 0 0 -53.288316 0.000000 737.491803 + 2 1 1 0 -7.397553 0.000000 -46.802926 + 2 1 0 1 -0.247967 0.000000 -27.810603 + 2 0 2 0 -44.832045 0.000000 1260.288000 + 2 0 1 1 -3.617130 0.000000 14.775395 + 2 0 0 2 -62.308281 0.000000 98.644509 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.623376 -4.352496 0.344267 0.000002 0.000029 0.000039 + 2 C 3.717941 -1.630056 -0.649765 -0.000001 0.000006 0.000003 + 3 C 1.680535 -5.577696 0.277605 0.000003 -0.000011 -0.000016 + 4 C 3.858925 -4.207377 -0.227222 0.000003 -0.000002 0.000003 + 5 C 0.818350 6.514627 -0.571734 0.000047 -0.000020 -0.000036 + 6 C -0.808320 -1.756070 -0.083911 -0.000006 -0.000005 0.000067 + 7 C 1.405924 -0.416433 -0.570959 0.000023 0.000010 -0.000079 + 8 O -5.266425 -1.925528 0.422541 -0.000032 -0.000056 -0.000044 + 9 O 0.955009 3.533784 2.875260 0.000096 0.000015 -0.000010 + 10 O -3.564211 1.830890 -0.395697 0.000020 0.000034 0.000053 + 11 C -3.379186 -0.679851 0.014732 0.000033 0.000016 -0.000036 + 12 C 1.033781 3.990593 0.645732 -0.000090 -0.000009 0.000027 + 13 O 1.416517 2.148330 -1.132031 -0.000078 -0.000021 0.000008 + 14 H -5.265205 2.419700 -0.273455 -0.000000 0.000007 -0.000013 + 15 H -2.326293 -5.376518 0.724334 -0.000001 -0.000006 -0.000000 + 16 H 5.371515 -0.534997 -1.048542 -0.000004 -0.000002 -0.000013 + 17 H 1.777139 -7.572425 0.612493 -0.000002 0.000003 0.000016 + 18 H 5.658846 -5.136260 -0.289058 -0.000005 -0.000003 -0.000008 + 19 H -0.751919 6.497678 -1.878504 0.000019 -0.000009 -0.000018 + 20 H 0.535386 7.943377 0.852187 -0.000056 0.000006 -0.000004 + 21 H 2.515098 6.921438 -1.637995 0.000027 0.000019 0.000061 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.14 | + ---------------------------------------- + | WALL | 0.09 | 15.14 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -644.67569693 -4.7D-07 0.00005 0.00001 0.00114 0.00318 1385.4 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38130 0.00000 + 2 Stretch 1 6 1.39596 -0.00001 + 3 Stretch 1 15 1.07059 0.00000 + 4 Stretch 2 4 1.38408 0.00001 + 5 Stretch 2 7 1.38241 -0.00000 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38782 0.00000 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07233 -0.00000 + 10 Stretch 5 12 1.48730 -0.00001 + 11 Stretch 5 19 1.08109 -0.00000 + 12 Stretch 5 20 1.07788 0.00001 + 13 Stretch 5 21 1.08208 -0.00001 + 14 Stretch 6 7 1.39353 -0.00001 + 15 Stretch 6 11 1.47576 -0.00002 + 16 Stretch 7 13 1.38932 -0.00002 + 17 Stretch 8 11 1.21592 0.00005 + 18 Stretch 9 12 1.20505 -0.00002 + 19 Stretch 10 11 1.34982 0.00003 + 20 Stretch 10 14 0.95472 0.00000 + 21 Stretch 12 13 1.36983 0.00001 + 22 Bend 1 3 4 119.52469 -0.00000 + 23 Bend 1 3 17 120.01678 0.00000 + 24 Bend 1 6 7 118.14919 0.00001 + 25 Bend 1 6 11 116.02212 0.00001 + 26 Bend 2 4 3 120.07914 -0.00000 + 27 Bend 2 4 18 119.64594 0.00000 + 28 Bend 2 7 6 120.89113 0.00000 + 29 Bend 2 7 13 116.34739 0.00002 + 30 Bend 3 1 6 121.31308 -0.00000 + 31 Bend 3 1 15 120.67408 -0.00000 + 32 Bend 3 4 18 120.27483 0.00000 + 33 Bend 4 2 7 120.04046 -0.00001 + 34 Bend 4 2 16 121.41179 0.00000 + 35 Bend 4 3 17 120.45851 0.00000 + 36 Bend 5 12 9 126.98451 0.00000 + 37 Bend 5 12 13 110.66905 -0.00001 + 38 Bend 6 1 15 118.01272 0.00000 + 39 Bend 6 7 13 122.67506 -0.00002 + 40 Bend 6 11 8 123.65730 -0.00001 + 41 Bend 6 11 10 116.16949 -0.00001 + 42 Bend 7 2 16 118.54734 0.00000 + 43 Bend 7 6 11 125.82815 -0.00002 + 44 Bend 7 13 12 123.22122 -0.00001 + 45 Bend 8 11 10 120.17195 0.00002 + 46 Bend 9 12 13 122.32607 0.00000 + 47 Bend 11 10 14 112.25465 0.00001 + 48 Bend 12 5 19 109.18024 0.00000 + 49 Bend 12 5 20 109.74010 0.00001 + 50 Bend 12 5 21 109.93376 -0.00001 + 51 Bend 19 5 20 110.25483 -0.00001 + 52 Bend 19 5 21 107.81213 0.00001 + 53 Bend 20 5 21 109.89173 -0.00000 + 54 Torsion 1 3 4 2 0.26146 0.00000 + 55 Torsion 1 3 4 18 -179.84587 0.00000 + 56 Torsion 1 6 7 2 0.56319 0.00000 + 57 Torsion 1 6 7 13 177.05819 0.00001 + 58 Torsion 1 6 11 8 -0.48031 -0.00003 + 59 Torsion 1 6 11 10 179.92807 -0.00002 + 60 Torsion 2 4 3 17 -179.79757 0.00000 + 61 Torsion 2 7 6 11 -179.15725 0.00001 + 62 Torsion 2 7 13 12 -108.59451 -0.00000 + 63 Torsion 3 1 6 7 -0.33458 -0.00000 + 64 Torsion 3 1 6 11 179.41320 -0.00001 + 65 Torsion 3 4 2 7 -0.03554 -0.00000 + 66 Torsion 3 4 2 16 -179.79861 0.00000 + 67 Torsion 4 2 7 6 -0.38548 -0.00000 + 68 Torsion 4 2 7 13 -177.09339 -0.00000 + 69 Torsion 4 3 1 6 -0.07227 -0.00000 + 70 Torsion 4 3 1 15 179.79625 -0.00000 + 71 Torsion 5 12 13 7 -172.58569 -0.00001 + 72 Torsion 6 1 3 17 179.98650 -0.00000 + 73 Torsion 6 7 2 16 179.38432 -0.00000 + 74 Torsion 6 7 13 12 74.76178 -0.00000 + 75 Torsion 6 11 10 14 -178.79542 -0.00001 + 76 Torsion 7 2 4 18 -179.92889 -0.00000 + 77 Torsion 7 6 1 15 179.79352 0.00000 + 78 Torsion 7 6 11 8 179.24540 -0.00003 + 79 Torsion 7 6 11 10 -0.34622 -0.00003 + 80 Torsion 7 13 12 9 8.94983 -0.00000 + 81 Torsion 8 11 10 14 1.59778 -0.00000 + 82 Torsion 9 12 5 19 -122.04925 -0.00003 + 83 Torsion 9 12 5 20 -1.10184 -0.00003 + 84 Torsion 9 12 5 21 119.87308 -0.00004 + 85 Torsion 11 6 1 15 -0.45871 -0.00001 + 86 Torsion 11 6 7 13 -2.66225 0.00001 + 87 Torsion 13 7 2 16 2.67641 -0.00001 + 88 Torsion 13 12 5 19 59.57514 -0.00002 + 89 Torsion 13 12 5 20 -179.47744 -0.00002 + 90 Torsion 13 12 5 21 -58.50252 -0.00002 + 91 Torsion 15 1 3 17 -0.14498 -0.00000 + 92 Torsion 16 2 4 18 0.30805 0.00000 + 93 Torsion 17 3 4 18 0.09509 0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1385.6s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1385.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.240D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756661293 1.58D-02 2.54D-03 608.3 + 2 -644.6756990200 3.79D-04 6.94D-05 610.3 + 3 -644.6756990281 4.63D-06 1.29D-06 612.3 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675699028068 + One-electron energy = -2441.982412140886 + Two-electron energy = 1010.709326110089 + Nuclear repulsion energy = 786.597387002729 + + Time for solution = 13.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6203 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8372 + 25 -0.8045 + 26 -0.7345 + 27 -0.7188 + 28 -0.6994 + 29 -0.6937 + 30 -0.6751 + 31 -0.6681 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5853 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1279 + 50 0.1698 + 51 0.2118 + 52 0.2199 + 53 0.2333 + 54 0.2567 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498234D+00 + MO Center= -1.4D+00, 5.1D-01, -1.7D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325784 10 O s 83 0.288233 10 O s + 114 0.227000 13 O s 92 0.207523 11 C s + 65 0.202078 8 O s 69 0.196846 8 O s + 110 0.176695 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487514D+00 + MO Center= -1.5D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.338494 13 O s 110 0.281179 13 O s + 78 0.214143 9 O s 74 0.207657 9 O s + 101 0.200346 12 C s 87 -0.196279 10 O s + 83 -0.172126 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391521D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371709 9 O s 114 0.372045 13 O s + 74 -0.353082 9 O s 110 0.271736 13 O s + 104 -0.212411 12 C pz 73 0.161634 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382696D+00 + MO Center= -2.3D+00, -1.6D-01, 3.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395469 8 O s 87 -0.380523 10 O s + 65 0.344424 8 O s 83 -0.300791 10 O s + 94 -0.180602 11 C py 64 -0.159859 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191572D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202162 6 C s 2 0.183071 1 C s + 56 0.176222 7 C s 11 0.170717 2 C s + 29 0.170395 4 C s 20 0.169248 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073272D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236753 4 C s 47 0.237158 6 C s + 33 -0.159477 4 C s 20 -0.157191 3 C s + 51 0.155969 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064550D+00 + MO Center= 5.8D-01, 9.0D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200465 1 C s 11 -0.187787 2 C s + 38 0.181781 5 C s 42 0.174673 5 C s + 56 -0.162926 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022169D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269267 5 C s 42 0.267795 5 C s + 20 -0.171897 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.257907D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218973 11 C s 29 0.188630 4 C s + 85 -0.162126 10 O py 33 0.159151 4 C s + 84 0.153823 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775247D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244119 13 O py 20 -0.171166 3 C s + 116 0.153534 13 O py 49 -0.150024 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.372270D-01 + MO Center= -5.5D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215602 7 C px 85 -0.206027 10 O py + 48 -0.160514 6 C px 92 0.156068 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044857D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187953 13 O py 58 -0.181160 7 C py + 85 -0.180932 10 O py 94 0.164969 11 C py + 101 0.153667 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344755D-01 + MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206132 11 C py 85 -0.197737 10 O py + 13 -0.170365 2 C py 22 0.167056 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187721D-01 + MO Center= -7.9D-01, -3.2D-01, -7.9D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270662 8 O s 84 0.239585 10 O px + 111 -0.184992 13 O px 66 -0.167451 8 O px + 67 -0.157719 8 O py 88 0.153709 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994010D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243054 9 O py 103 0.226084 12 C py + 78 -0.210847 9 O s 77 -0.204520 9 O pz + 41 0.183133 5 C pz 101 0.178068 12 C s + 105 0.173741 12 C s 42 -0.166076 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.936692D-01 + MO Center= 2.7D-01, 7.7D-01, 3.5D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.289043 13 O pz 103 -0.187487 12 C py + 117 0.187127 13 O pz 78 -0.181166 9 O s + 77 -0.179955 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.751076D-01 + MO Center= -2.4D-02, -3.9D-01, 4.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.203043 10 O px 57 0.179763 7 C px + 111 0.157958 13 O px 67 -0.153991 8 O py + 69 0.153397 8 O s 22 0.152007 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681175D-01 + MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209257 8 O px 31 0.171585 4 C py + 111 -0.171735 13 O px 30 -0.162489 4 C px + 22 0.158076 3 C py 51 -0.155302 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479598D-01 + MO Center= -1.6D+00, 2.4D-01, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399418 10 O pz 90 0.278646 10 O pz + 95 0.273221 11 C pz 68 0.227656 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360974D-01 + MO Center= 2.5D-01, 5.6D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207996 1 C px 12 0.207381 2 C px + 39 0.169614 5 C px 57 -0.151983 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258108D-01 + MO Center= 6.4D-01, -6.3D-01, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244924 1 C py 13 0.200526 2 C py + 12 0.189590 2 C px 49 -0.186963 6 C py + 122 0.180875 16 H s 120 -0.155967 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914088D-01 + MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287310 10 O px 66 0.263041 8 O px + 88 0.185321 10 O px 93 -0.184032 11 C px + 70 0.168790 8 O px 85 0.168320 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853445D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298102 9 O pz 41 0.270806 5 C pz + 113 0.254648 13 O pz 104 -0.216959 12 C pz + 117 0.191128 13 O pz 81 0.180159 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766296D-01 + MO Center= 2.8D-01, 1.8D+00, -7.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266385 5 C py 41 0.236572 5 C pz + 130 0.235016 20 H s 22 -0.174261 3 C py + 131 0.170579 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620013D-01 + MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301246 13 O px 39 -0.281291 5 C px + 115 0.216490 13 O px 21 -0.198841 3 C px + 30 0.184467 4 C px 43 -0.171957 5 C px + 3 0.166003 1 C px 128 0.161209 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385676D-01 + MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221602 4 C py 22 -0.204310 3 C py + 4 0.188576 1 C py 13 -0.186586 2 C py + 124 0.162745 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223703D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226534 9 O px 30 -0.205674 4 C px + 57 -0.203726 7 C px 3 -0.190070 1 C px + 21 0.190150 3 C px 12 0.163831 2 C px + 79 0.160201 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195577D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217505 13 O pz 86 0.198949 10 O pz + 5 -0.179788 1 C pz 117 0.173714 13 O pz + 32 -0.169052 4 C pz 90 0.162203 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872948D-01 + MO Center= -1.5D+00, -1.7D-01, 8.7D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.393238 8 O pz 86 -0.317566 10 O pz + 72 0.301453 8 O pz 90 -0.278187 10 O pz + 111 -0.170424 13 O px 95 0.156021 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715542D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.308778 9 O px 111 0.309602 13 O px + 67 0.300787 8 O py 115 0.263516 13 O px + 79 -0.238563 9 O px 71 0.216651 8 O py + 86 -0.188876 10 O pz 51 0.175014 6 C s + 90 -0.160218 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.639858D-01 + MO Center= -1.2D+00, -1.2D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353475 8 O py 66 -0.268681 8 O px + 71 0.255064 8 O py 52 -0.243521 6 C px + 75 0.226211 9 O px 85 0.184686 10 O py + 89 0.185562 10 O py 70 -0.183005 8 O px + 48 -0.174714 6 C px 79 0.171868 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543410D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526477 9 O py 80 0.380322 9 O py + 114 0.186662 13 O s 117 0.182857 13 O pz + 113 0.177378 13 O pz 40 0.158042 5 C py + 42 -0.152814 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657122D-01 + MO Center= 5.4D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321937 6 C pz 54 0.290348 6 C pz + 32 -0.283632 4 C pz 36 -0.234619 4 C pz + 14 -0.213680 2 C pz 5 0.183762 1 C pz + 18 -0.175993 2 C pz 68 -0.171603 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537228D-01 + MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295679 3 C pz 59 -0.294436 7 C pz + 27 0.252516 3 C pz 14 -0.241511 2 C pz + 5 0.228775 1 C pz 63 -0.216607 7 C pz + 18 -0.207952 2 C pz 9 0.192950 1 C pz + 113 0.151802 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.428804D-02 + MO Center= -8.8D-02, -1.2D+00, -3.4D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.425990 4 C pz 54 0.379638 6 C pz + 9 -0.310982 1 C pz 63 -0.277835 7 C pz + 72 -0.266541 8 O pz 95 0.265897 11 C pz + 99 0.267166 11 C pz 32 0.264084 4 C pz + 50 0.216970 6 C pz 68 -0.214877 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278563D-01 + MO Center= 8.0D-01, -1.4D+00, -5.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501783 1 C pz 18 0.487892 2 C pz + 27 -0.477997 3 C pz 63 -0.457898 7 C pz + 59 -0.303739 7 C pz 5 0.271541 1 C pz + 14 0.263600 2 C pz 23 -0.254220 3 C pz + 105 0.150915 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698494D-01 + MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576683 12 C px 129 0.539519 19 H s + 133 -0.489497 21 H s 102 0.485219 12 C px + 79 -0.450486 9 O px 75 -0.336724 9 O px + 43 0.313229 5 C px 61 -0.286984 7 C px + 15 0.266126 2 C s 51 -0.249056 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117560D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384613 14 H s 87 -0.855629 10 O s + 42 -0.666152 5 C s 129 0.544711 19 H s + 96 0.494496 11 C s 52 0.471593 6 C px + 88 0.453285 10 O px 60 -0.435776 7 C s + 133 0.366323 21 H s 33 -0.334458 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199354D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.600131 11 C pz 36 -0.529506 4 C pz + 95 0.430384 11 C pz 27 0.394665 3 C pz + 18 0.371370 2 C pz 72 -0.366741 8 O pz + 54 -0.334294 6 C pz 68 -0.250538 8 O pz + 32 -0.225014 4 C pz 90 -0.217635 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333384D-01 + MO Center= 1.5D+00, -1.8D+00, -9.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198353 18 H s 33 -1.002856 4 C s + 125 0.965235 17 H s 123 0.911372 16 H s + 24 -0.834000 3 C s 15 -0.604966 2 C s + 42 0.601191 5 C s 121 0.548575 15 H s + 34 -0.498207 4 C px 6 -0.464359 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.566910D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360894 5 C s 133 -1.367593 21 H s + 131 -0.991982 20 H s 129 -0.909130 19 H s + 119 0.581186 14 H s 105 -0.514991 12 C s + 123 -0.465153 16 H s 44 0.369097 5 C py + 16 0.340477 2 C px 114 0.325561 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853216D-01 + MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.391593 17 H s 123 -1.369246 16 H s + 24 -1.303361 3 C s 15 0.881732 2 C s + 131 0.863661 20 H s 121 0.858279 15 H s + 26 0.660895 3 C py 16 0.621850 2 C px + 17 0.550408 2 C py 7 0.527751 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954121D-01 + MO Center= 5.5D-01, 1.6D+00, -5.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412749 20 H s 45 -1.028107 5 C pz + 127 0.853129 18 H s 129 -0.837474 19 H s + 33 -0.803010 4 C s 121 -0.789100 15 H s + 6 0.710839 1 C s 133 -0.686626 21 H s + 123 0.586788 16 H s 24 0.533987 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139601D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.931559 18 H s 123 -1.620028 16 H s + 6 1.434118 1 C s 34 -1.364016 4 C px + 16 1.237198 2 C px 33 -0.870965 4 C s + 60 0.732550 7 C s 35 0.599653 4 C py + 51 -0.590260 6 C s 131 -0.577437 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202984D-01 + MO Center= 3.3D-01, 1.8D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.352053 17 H s 26 1.169338 3 C py + 121 -1.144938 15 H s 43 -1.001268 5 C px + 129 -0.975224 19 H s 133 0.967221 21 H s + 7 -0.865531 1 C px 62 0.812643 7 C py + 15 0.799918 2 C s 16 -0.794579 2 C px + + Vector 59 Occ=0.000000D+00 E= 3.306644D-01 + MO Center= 7.2D-02, 5.6D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.396359 15 H s 129 -1.316330 19 H s + 125 -1.132874 17 H s 43 -1.123366 5 C px + 133 1.087996 21 H s 26 -1.061293 3 C py + 7 1.023163 1 C px 60 0.744086 7 C s + 51 -0.706447 6 C s 52 -0.702712 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513151D-01 + MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.709901 12 C s 44 1.066415 5 C py + 15 -0.900075 2 C s 114 -0.868575 13 O s + 121 0.801245 15 H s 131 -0.586184 20 H s + 8 0.524621 1 C py 35 0.519973 4 C py + 9 -0.505039 1 C pz 60 0.487624 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.717558D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.659080 15 H s 8 0.653166 1 C py + 62 0.653504 7 C py 54 -0.633547 6 C pz + 114 -0.605271 13 O s 24 0.597322 3 C s + 15 -0.574520 2 C s 35 0.531174 4 C py + 96 -0.508928 11 C s 18 -0.461049 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061899D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.194006 12 C s 42 -2.001516 5 C s + 44 1.632964 5 C py 107 1.491505 12 C py + 45 -1.006657 5 C pz 33 -0.706539 4 C s + 108 -0.705400 12 C pz 96 0.662946 11 C s + 17 -0.540560 2 C py 16 0.448482 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211926D-01 + MO Center= 4.2D-01, -1.2D+00, -7.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.846429 7 C s 33 -1.767977 4 C s + 24 1.665216 3 C s 26 1.265063 3 C py + 34 1.141865 4 C px 96 1.100713 11 C s + 51 -1.022599 6 C s 69 -1.003098 8 O s + 15 -0.986758 2 C s 17 -0.943110 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292859D-01 + MO Center= -7.7D-01, -3.5D-01, 5.5D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.124600 11 C s 6 1.582716 1 C s + 60 -1.361083 7 C s 52 1.097987 6 C px + 25 0.886741 3 C px 33 -0.849818 4 C s + 87 -0.763828 10 O s 89 0.760494 10 O py + 62 0.743765 7 C py 15 0.712405 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576840D-01 + MO Center= -4.1D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.877742 11 C s 33 1.705018 4 C s + 6 -1.477268 1 C s 69 -1.334713 8 O s + 25 -1.294531 3 C px 97 -1.046878 11 C px + 34 -1.030297 4 C px 17 0.902313 2 C py + 53 -0.857820 6 C py 78 -0.810193 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848443D-01 + MO Center= 2.0D-01, 7.1D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.710681 9 O s 60 -1.681002 7 C s + 108 -1.677982 12 C pz 96 1.194391 11 C s + 33 1.113603 4 C s 105 -1.095583 12 C s + 42 -1.052206 5 C s 107 1.042203 12 C py + 8 0.921913 1 C py 16 -0.835412 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985374D-01 + MO Center= 1.1D+00, -1.7D+00, -5.1D-02, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.566893 2 C s 24 -2.277060 3 C s + 35 -2.075919 4 C py 7 1.469439 1 C px + 17 -1.422617 2 C py 6 1.349166 1 C s + 97 -1.275683 11 C px 52 -1.265491 6 C px + 33 -1.081586 4 C s 69 -0.896575 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.989191D-01 + MO Center= 9.3D-02, -7.5D-02, 2.1D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.005853 6 C py 8 1.911021 1 C py + 60 -1.615576 7 C s 108 1.521298 12 C pz + 24 1.393431 3 C s 78 -1.193595 9 O s + 51 -1.149140 6 C s 114 1.104451 13 O s + 6 1.077681 1 C s 97 -1.023181 11 C px + + Vector 69 Occ=0.000000D+00 E= 5.390067D-01 + MO Center= 2.9D-01, 2.4D-01, -4.3D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.592071 7 C s 51 2.251970 6 C s + 17 -1.561769 2 C py 108 1.441541 12 C pz + 98 1.381747 11 C py 6 -1.316865 1 C s + 116 1.139782 13 O py 8 -1.122476 1 C py + 53 -1.065645 6 C py 107 1.054621 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01812808 y = -0.01529197 z = 0.08675690 + + moments of inertia (a.u.) + ------------------ + 2437.352073350907 66.556313748349 47.817763072057 + 66.556313748349 1557.340694817479 -53.060079279192 + 47.817763072057 -53.060079279192 3620.732627289560 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.768265 0.000000 2.078401 + 1 0 1 0 0.245992 0.000000 1.196863 + 1 0 0 1 -0.888206 0.000000 6.352127 + + 2 2 0 0 -53.283982 0.000000 737.077705 + 2 1 1 0 -7.386053 0.000000 -47.571006 + 2 1 0 1 -0.202601 0.000000 -28.334638 + 2 0 2 0 -44.821286 0.000000 1260.210039 + 2 0 1 1 -3.596931 0.000000 14.576131 + 2 0 0 2 -62.319446 0.000000 98.699883 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-2.8D-06 hess= 6.8D-07 energy= -644.675699 mode=downhill + new step= 2.04 predicted energy= -644.675700 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32922200 -2.30265735 0.18190129 + 2 C 6.0000 1.96924546 -0.86342639 -0.34195462 + 3 C 6.0000 0.88918682 -2.95260391 0.14501134 + 4 C 6.0000 2.04257791 -2.22798088 -0.12082576 + 5 C 6.0000 0.43111474 3.44687980 -0.30290419 + 6 C 6.0000 -0.42602536 -0.92849722 -0.04370009 + 7 C 6.0000 0.74623556 -0.22027978 -0.30048778 + 8 O 8.0000 -2.78420334 -1.01477660 0.23626338 + 9 O 8.0000 0.49596168 1.86955648 1.52130446 + 10 O 8.0000 -1.88404369 0.96952938 -0.21697177 + 11 C 6.0000 -1.78608632 -0.35765398 0.01051835 + 12 C 6.0000 0.54366672 2.11127230 0.34158498 + 13 O 8.0000 0.75313090 1.13667959 -0.59768720 + 14 H 1.0000 -2.78343883 1.28204060 -0.15060107 + 15 H 1.0000 -1.23122578 -2.84390750 0.38132983 + 16 H 1.0000 2.84479397 -0.28423245 -0.55139106 + 17 H 1.0000 0.93906531 -4.00866170 0.31951600 + 18 H 1.0000 2.99470936 -2.72014816 -0.15410839 + 19 H 1.0000 -0.40340998 3.44051793 -0.99002279 + 20 H 1.0000 0.28678018 4.20324566 0.45158418 + 21 H 1.0000 1.32679477 3.65933304 -0.87127487 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.6501533766 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0881370491 1.2215450281 6.4121502500 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1435.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1435.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.240D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756642496 1.65D-02 2.64D-03 622.1 + 2 -644.6756997931 3.82D-04 6.91D-05 624.1 + 3 -644.6756998015 4.80D-06 1.34D-06 626.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675699801518 + One-electron energy = -2442.086944115506 + Two-electron energy = 1010.761090937433 + Nuclear repulsion energy = 786.650153376554 + + Time for solution = 13.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6203 + 3 -20.5706 + 4 -20.5689 + 5 -11.4238 + 6 -11.4149 + 7 -11.3415 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3915 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8373 + 25 -0.8045 + 26 -0.7345 + 27 -0.7188 + 28 -0.6994 + 29 -0.6937 + 30 -0.6751 + 31 -0.6682 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5766 + 38 -0.5620 + 39 -0.5385 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4543 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1278 + 50 0.1699 + 51 0.2117 + 52 0.2199 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2954 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498233D+00 + MO Center= -1.3D+00, 5.2D-01, 5.7D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324828 10 O s 83 0.287385 10 O s + 114 0.228990 13 O s 92 0.206698 11 C s + 65 0.201168 8 O s 69 0.196014 8 O s + 110 0.178321 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487540D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337473 13 O s 110 0.280360 13 O s + 78 0.213224 9 O s 74 0.206774 9 O s + 101 0.199607 12 C s 87 -0.198183 10 O s + 83 -0.173811 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391531D+00 + MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.371953 9 O s 114 -0.371894 13 O s + 74 0.353278 9 O s 110 -0.271575 13 O s + 104 0.212407 12 C pz 73 -0.161727 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382701D+00 + MO Center= -2.3D+00, -1.6D-01, 3.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395677 8 O s 87 -0.380390 10 O s + 65 0.344592 8 O s 83 -0.300676 10 O s + 94 -0.180346 11 C py 64 -0.159935 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191561D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202197 6 C s 2 0.183071 1 C s + 56 0.176264 7 C s 11 0.170695 2 C s + 29 0.170358 4 C s 20 0.169223 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073262D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236673 4 C s 47 0.236915 6 C s + 33 -0.159445 4 C s 20 -0.157522 3 C s + 51 0.155731 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064556D+00 + MO Center= 5.8D-01, 8.8D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200532 1 C s 11 -0.188002 2 C s + 38 0.181615 5 C s 42 0.174528 5 C s + 56 -0.162660 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022180D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269245 5 C s 42 0.267778 5 C s + 20 -0.171904 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258034D-01 + MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218963 11 C s 29 0.188603 4 C s + 85 -0.162176 10 O py 33 0.159165 4 C s + 84 0.153825 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775337D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244215 13 O py 20 -0.171186 3 C s + 116 0.153562 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.372642D-01 + MO Center= -5.3D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215726 7 C px 85 -0.205808 10 O py + 48 -0.160719 6 C px 92 0.156021 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044957D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187861 13 O py 58 -0.181092 7 C py + 85 -0.180947 10 O py 94 0.165022 11 C py + 101 0.153577 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344536D-01 + MO Center= -2.9D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.206018 11 C py 85 -0.197694 10 O py + 13 -0.170319 2 C py 22 0.167221 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.188191D-01 + MO Center= -7.9D-01, -3.2D-01, -6.3D-05, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270545 8 O s 84 0.239722 10 O px + 111 -0.185209 13 O px 66 -0.167234 8 O px + 67 -0.157319 8 O py 88 0.153781 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994168D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243350 9 O py 103 0.226563 12 C py + 78 -0.210407 9 O s 77 -0.204111 9 O pz + 41 0.183317 5 C pz 101 0.177962 12 C s + 105 0.173892 12 C s 42 -0.166540 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.937068D-01 + MO Center= 2.7D-01, 7.7D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288678 13 O pz 103 -0.186539 12 C py + 117 0.186936 13 O pz 78 -0.181698 9 O s + 77 -0.180268 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.750888D-01 + MO Center= -2.2D-02, -3.8D-01, 5.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.202659 10 O px 57 0.179696 7 C px + 111 0.157972 13 O px 67 -0.153789 8 O py + 69 0.153208 8 O s 22 0.151763 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681521D-01 + MO Center= 2.8D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209343 8 O px 31 0.171339 4 C py + 111 -0.171602 13 O px 30 -0.162586 4 C px + 22 0.158392 3 C py 51 -0.155322 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479312D-01 + MO Center= -1.6D+00, 2.4D-01, -1.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.399158 10 O pz 90 0.278506 10 O pz + 95 0.272562 11 C pz 68 0.227313 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360979D-01 + MO Center= 2.5D-01, 5.9D-02, -3.5D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207709 1 C px 12 0.206999 2 C px + 39 0.169685 5 C px 57 -0.151826 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258018D-01 + MO Center= 6.4D-01, -6.3D-01, -5.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244878 1 C py 13 0.200298 2 C py + 12 0.190122 2 C px 49 -0.186815 6 C py + 122 0.181053 16 H s 120 -0.156167 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.914079D-01 + MO Center= -8.9D-01, -4.8D-02, -6.0D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287209 10 O px 66 0.263006 8 O px + 88 0.185253 10 O px 93 -0.184081 11 C px + 70 0.168775 8 O px 85 0.167910 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853585D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.298121 9 O pz 41 0.269953 5 C pz + 113 0.254821 13 O pz 104 -0.217078 12 C pz + 117 0.191221 13 O pz 81 0.180195 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766233D-01 + MO Center= 2.9D-01, 1.8D+00, -7.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266415 5 C py 41 0.237234 5 C pz + 130 0.235532 20 H s 22 -0.174184 3 C py + 131 0.170988 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620466D-01 + MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301528 13 O px 39 -0.281269 5 C px + 115 0.216704 13 O px 21 -0.198565 3 C px + 30 0.184351 4 C px 43 -0.171986 5 C px + 3 0.165583 1 C px 128 0.161883 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385483D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221655 4 C py 22 -0.204687 3 C py + 4 0.188776 1 C py 13 -0.186933 2 C py + 124 0.162875 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223653D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226556 9 O px 30 -0.205756 4 C px + 57 -0.203693 7 C px 3 -0.190255 1 C px + 21 0.190033 3 C px 12 0.163699 2 C px + 79 0.160205 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195945D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217564 13 O pz 86 0.198946 10 O pz + 5 -0.179889 1 C pz 117 0.173751 13 O pz + 32 -0.169075 4 C pz 90 0.162186 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873287D-01 + MO Center= -1.5D+00, -1.6D-01, 8.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.392991 8 O pz 86 -0.316637 10 O pz + 72 0.301226 8 O pz 90 -0.277406 10 O pz + 111 -0.171178 13 O px 95 0.155798 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715757D-01 + MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -0.308969 9 O px 111 0.309038 13 O px + 67 0.300882 8 O py 115 0.263065 13 O px + 79 -0.238651 9 O px 71 0.216728 8 O py + 86 -0.189947 10 O pz 51 0.175036 6 C s + 90 -0.161214 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640035D-01 + MO Center= -1.2D+00, -1.3D-02, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.353444 8 O py 66 -0.268966 8 O px + 71 0.255026 8 O py 52 -0.243456 6 C px + 75 0.226018 9 O px 85 0.184854 10 O py + 89 0.185708 10 O py 70 -0.183210 8 O px + 48 -0.174617 6 C px 79 0.171727 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543486D-01 + MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526416 9 O py 80 0.380296 9 O py + 114 0.186675 13 O s 117 0.182467 13 O pz + 113 0.176968 13 O pz 40 0.158024 5 C py + 42 -0.152831 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.657009D-01 + MO Center= 5.4D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.322015 6 C pz 54 0.290248 6 C pz + 32 -0.283707 4 C pz 36 -0.234680 4 C pz + 14 -0.213564 2 C pz 5 0.183637 1 C pz + 18 -0.175866 2 C pz 68 -0.171462 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.537039D-01 + MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295653 3 C pz 59 -0.294355 7 C pz + 27 0.252492 3 C pz 14 -0.241733 2 C pz + 5 0.228901 1 C pz 63 -0.216594 7 C pz + 18 -0.208126 2 C pz 9 0.193076 1 C pz + 113 0.151857 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.427622D-02 + MO Center= -8.8D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426071 4 C pz 54 0.379103 6 C pz + 9 -0.311253 1 C pz 63 -0.278104 7 C pz + 72 -0.266286 8 O pz 99 0.267245 11 C pz + 95 0.265743 11 C pz 32 0.264097 4 C pz + 50 0.216937 6 C pz 68 -0.214700 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278421D-01 + MO Center= 8.0D-01, -1.4D+00, -5.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501804 1 C pz 18 0.488039 2 C pz + 27 -0.477866 3 C pz 63 -0.457802 7 C pz + 59 -0.303639 7 C pz 5 0.271564 1 C pz + 14 0.263625 2 C pz 23 -0.254139 3 C pz + 105 0.150674 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698547D-01 + MO Center= 5.2D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576371 12 C px 129 0.541723 19 H s + 102 0.484845 12 C px 133 -0.487108 21 H s + 79 -0.450168 9 O px 75 -0.336426 9 O px + 43 0.313034 5 C px 61 -0.286703 7 C px + 15 0.266188 2 C s 51 -0.249449 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.117304D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.384176 14 H s 87 -0.855485 10 O s + 42 -0.667269 5 C s 129 0.545646 19 H s + 96 0.494718 11 C s 52 0.472056 6 C px + 88 0.452673 10 O px 60 -0.436050 7 C s + 133 0.367231 21 H s 33 -0.333973 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.198887D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.599258 11 C pz 36 -0.529451 4 C pz + 95 0.429992 11 C pz 27 0.394829 3 C pz + 18 0.370927 2 C pz 72 -0.366351 8 O pz + 54 -0.334493 6 C pz 68 -0.250302 8 O pz + 32 -0.225066 4 C pz 90 -0.217085 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333463D-01 + MO Center= 1.5D+00, -1.8D+00, -9.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198571 18 H s 33 -1.003267 4 C s + 125 0.965652 17 H s 123 0.911478 16 H s + 24 -0.834244 3 C s 15 -0.604710 2 C s + 42 0.601462 5 C s 121 0.548647 15 H s + 34 -0.498301 4 C px 6 -0.464453 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.567722D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360983 5 C s 133 -1.365986 21 H s + 131 -0.993406 20 H s 129 -0.909684 19 H s + 119 0.582292 14 H s 105 -0.513961 12 C s + 123 -0.464641 16 H s 44 0.369237 5 C py + 16 0.339644 2 C px 114 0.325689 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853269D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.391238 17 H s 123 -1.368287 16 H s + 24 -1.302574 3 C s 15 0.881248 2 C s + 131 0.864741 20 H s 121 0.857556 15 H s + 26 0.660855 3 C py 16 0.621321 2 C px + 17 0.549815 2 C py 7 0.527345 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954415D-01 + MO Center= 5.6D-01, 1.6D+00, -5.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413534 20 H s 45 -1.027463 5 C pz + 127 0.854240 18 H s 129 -0.828877 19 H s + 33 -0.803151 4 C s 121 -0.788996 15 H s + 6 0.711212 1 C s 133 -0.695025 21 H s + 123 0.587466 16 H s 24 0.535580 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139585D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.928537 18 H s 123 -1.619912 16 H s + 6 1.434110 1 C s 34 -1.360801 4 C px + 16 1.234015 2 C px 33 -0.870990 4 C s + 60 0.729920 7 C s 35 0.598302 4 C py + 51 -0.589712 6 C s 131 -0.580803 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.203094D-01 + MO Center= 3.3D-01, 1.5D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.359485 17 H s 26 1.177853 3 C py + 121 -1.148388 15 H s 43 -0.997829 5 C px + 129 -0.977860 19 H s 133 0.961663 21 H s + 7 -0.870861 1 C px 62 0.821368 7 C py + 16 -0.805918 2 C px 15 0.798554 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.307119D-01 + MO Center= 6.5D-02, 5.8D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.392522 15 H s 129 -1.322729 19 H s + 43 -1.126993 5 C px 125 -1.126058 17 H s + 133 1.088907 21 H s 26 -1.054813 3 C py + 7 1.019484 1 C px 60 0.742010 7 C s + 51 -0.702846 6 C s 52 -0.699797 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513590D-01 + MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.714843 12 C s 44 1.069440 5 C py + 15 -0.897932 2 C s 114 -0.870374 13 O s + 121 0.797088 15 H s 131 -0.587550 20 H s + 8 0.523146 1 C py 35 0.519753 4 C py + 9 -0.503823 1 C pz 60 0.489095 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.716248D-01 + MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.663751 15 H s 8 0.654101 1 C py + 62 0.654588 7 C py 54 -0.633465 6 C pz + 114 -0.603912 13 O s 24 0.598435 3 C s + 15 -0.575708 2 C s 35 0.532050 4 C py + 96 -0.507280 11 C s 18 -0.460385 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062423D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.194829 12 C s 42 -1.999554 5 C s + 44 1.631206 5 C py 107 1.490670 12 C py + 45 -1.008453 5 C pz 33 -0.707692 4 C s + 108 -0.702166 12 C pz 96 0.666291 11 C s + 17 -0.540944 2 C py 16 0.444768 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211859D-01 + MO Center= 4.2D-01, -1.2D+00, -6.8D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.845801 7 C s 33 -1.768758 4 C s + 24 1.665011 3 C s 26 1.264670 3 C py + 34 1.142126 4 C px 96 1.105271 11 C s + 51 -1.023080 6 C s 69 -1.004542 8 O s + 15 -0.987078 2 C s 17 -0.943695 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.291868D-01 + MO Center= -7.7D-01, -3.5D-01, 5.4D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.121022 11 C s 6 1.579961 1 C s + 60 -1.365860 7 C s 52 1.098537 6 C px + 25 0.883510 3 C px 33 -0.841805 4 C s + 87 -0.763493 10 O s 89 0.760016 10 O py + 62 0.744006 7 C py 15 0.712426 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576401D-01 + MO Center= -4.1D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.874359 11 C s 33 1.706858 4 C s + 6 -1.479903 1 C s 69 -1.332720 8 O s + 25 -1.296273 3 C px 97 -1.044906 11 C px + 34 -1.030951 4 C px 17 0.902619 2 C py + 53 -0.858636 6 C py 78 -0.811981 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.848914D-01 + MO Center= 2.0D-01, 7.1D-01, 3.1D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.707080 9 O s 60 -1.681918 7 C s + 108 -1.673747 12 C pz 96 1.191385 11 C s + 33 1.112050 4 C s 105 -1.093532 12 C s + 42 -1.051629 5 C s 107 1.043099 12 C py + 8 0.927853 1 C py 16 -0.837449 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985305D-01 + MO Center= 1.0D+00, -1.7D+00, -5.9D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.632059 2 C s 24 -2.148284 3 C s + 35 -2.074714 4 C py 6 1.434478 1 C s + 7 1.409858 1 C px 17 -1.380509 2 C py + 97 -1.359385 11 C px 52 -1.301903 6 C px + 33 -1.079775 4 C s 69 -0.945610 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.989410D-01 + MO Center= 1.4D-01, -3.4D-02, 2.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.955783 6 C py 8 1.879249 1 C py + 60 -1.636869 7 C s 24 1.585106 3 C s + 108 1.556745 12 C pz 78 -1.218695 9 O s + 114 1.145875 13 O s 51 -1.127142 6 C s + 6 0.955172 1 C s 97 -0.904688 11 C px + + Vector 69 Occ=0.000000D+00 E= 5.389859D-01 + MO Center= 2.9D-01, 2.4D-01, -3.8D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.591884 7 C s 51 2.254825 6 C s + 17 -1.562767 2 C py 108 1.439025 12 C pz + 98 1.382463 11 C py 6 -1.317225 1 C s + 116 1.139121 13 O py 8 -1.123580 1 C py + 53 -1.064171 6 C py 107 1.054533 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01800674 y = -0.01499968 z = 0.08747642 + + moments of inertia (a.u.) + ------------------ + 2437.275397345287 68.093905808489 48.946958021160 + 68.093905808489 1556.603886158732 -52.607455541580 + 48.946958021160 -52.607455541580 3619.704978840165 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.768939 0.000000 2.088137 + 1 0 1 0 0.245171 0.000000 1.221545 + 1 0 0 1 -0.892125 0.000000 6.412150 + + 2 2 0 0 -53.279347 0.000000 736.648118 + 2 1 1 0 -7.373903 0.000000 -48.370676 + 2 1 0 1 -0.155423 0.000000 -28.879778 + 2 0 2 0 -44.809992 0.000000 1260.126093 + 2 0 1 1 -3.575937 0.000000 14.369276 + 2 0 0 2 -62.331207 0.000000 98.759460 + + + Parallel integral file used 513 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.622139 -4.351391 0.343744 0.000118 0.000200 0.000266 + 2 C 3.721334 -1.631639 -0.646201 0.000065 0.000175 0.000023 + 3 C 1.680319 -5.579612 0.274032 0.000057 -0.000200 0.000013 + 4 C 3.859913 -4.210273 -0.228328 -0.000014 -0.000180 -0.000078 + 5 C 0.814689 6.513658 -0.572406 0.000098 -0.000113 -0.000344 + 6 C -0.805071 -1.754605 -0.082581 0.000154 -0.000042 -0.000124 + 7 C 1.410181 -0.416268 -0.567840 -0.000057 0.000204 0.000102 + 8 O -5.261381 -1.917650 0.446473 -0.000373 -0.000404 0.000123 + 9 O 0.937232 3.532949 2.874849 0.000130 -0.000007 0.000127 + 10 O -3.560326 1.832145 -0.410017 -0.000148 0.000443 0.000041 + 11 C -3.375214 -0.675868 0.019877 0.000151 0.000200 -0.000110 + 12 C 1.027381 3.989726 0.645502 -0.000245 -0.000089 -0.000154 + 13 O 1.423211 2.148013 -1.129465 -0.000037 -0.000116 -0.000068 + 14 H -5.259937 2.422705 -0.284595 0.000282 -0.000110 -0.000036 + 15 H -2.326679 -5.374206 0.720609 -0.000081 -0.000027 -0.000108 + 16 H 5.375881 -0.537121 -1.041978 -0.000040 0.000003 0.000023 + 17 H 1.774576 -7.575272 0.603798 -0.000004 -0.000001 -0.000031 + 18 H 5.659180 -5.140335 -0.291223 -0.000004 0.000008 0.000011 + 19 H -0.762334 6.501636 -1.870872 0.000054 0.000032 0.000078 + 20 H 0.541936 7.942983 0.853370 -0.000067 0.000027 0.000121 + 21 H 2.507279 6.915137 -1.646471 -0.000037 -0.000003 0.000125 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.29 | + ---------------------------------------- + | WALL | 0.09 | 15.29 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -644.67569980 -2.9D-06 0.00055 0.00010 0.00594 0.02393 1499.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38142 0.00011 + 2 Stretch 1 6 1.39592 0.00002 + 3 Stretch 1 15 1.07067 0.00006 + 4 Stretch 2 4 1.38430 0.00019 + 5 Stretch 2 7 1.38243 0.00004 + 6 Stretch 2 16 1.07047 -0.00004 + 7 Stretch 3 4 1.38782 0.00000 + 8 Stretch 3 17 1.07154 -0.00000 + 9 Stretch 4 18 1.07233 -0.00001 + 10 Stretch 5 12 1.48724 -0.00005 + 11 Stretch 5 19 1.08102 -0.00009 + 12 Stretch 5 20 1.07804 0.00011 + 13 Stretch 5 21 1.08186 -0.00010 + 14 Stretch 6 7 1.39345 -0.00015 + 15 Stretch 6 11 1.47600 0.00013 + 16 Stretch 7 13 1.38914 -0.00024 + 17 Stretch 8 11 1.21614 0.00055 + 18 Stretch 9 12 1.20517 0.00012 + 19 Stretch 10 11 1.35010 0.00032 + 20 Stretch 10 14 0.95445 -0.00030 + 21 Stretch 12 13 1.36965 -0.00013 + 22 Bend 1 3 4 119.50293 -0.00008 + 23 Bend 1 3 17 120.02658 0.00004 + 24 Bend 1 6 7 118.14916 0.00006 + 25 Bend 1 6 11 116.02013 0.00005 + 26 Bend 2 4 3 120.08296 -0.00004 + 27 Bend 2 4 18 119.63693 0.00002 + 28 Bend 2 7 6 120.88572 0.00004 + 29 Bend 2 7 13 116.33653 0.00008 + 30 Bend 3 1 6 121.33282 0.00005 + 31 Bend 3 1 15 120.67606 -0.00001 + 32 Bend 3 4 18 120.27998 0.00002 + 33 Bend 4 2 7 120.04418 -0.00003 + 34 Bend 4 2 16 121.41751 0.00003 + 35 Bend 4 3 17 120.47044 0.00004 + 36 Bend 5 12 9 126.96412 -0.00001 + 37 Bend 5 12 13 110.69613 0.00002 + 38 Bend 6 1 15 117.99056 -0.00004 + 39 Bend 6 7 13 122.68870 -0.00013 + 40 Bend 6 11 8 123.64880 -0.00004 + 41 Bend 6 11 10 116.15839 -0.00008 + 42 Bend 7 2 16 118.53777 0.00000 + 43 Bend 7 6 11 125.83049 -0.00011 + 44 Bend 7 13 12 123.20265 -0.00014 + 45 Bend 8 11 10 120.19146 0.00012 + 46 Bend 9 12 13 122.31889 -0.00001 + 47 Bend 11 10 14 112.24208 -0.00001 + 48 Bend 12 5 19 109.18266 0.00003 + 49 Bend 12 5 20 109.68961 -0.00006 + 50 Bend 12 5 21 109.96007 -0.00000 + 51 Bend 19 5 20 110.21985 -0.00000 + 52 Bend 19 5 21 107.83941 0.00002 + 53 Bend 20 5 21 109.92259 0.00002 + 54 Torsion 1 3 4 2 0.23756 -0.00000 + 55 Torsion 1 3 4 18 -179.89450 -0.00001 + 56 Torsion 1 6 7 2 0.55087 -0.00000 + 57 Torsion 1 6 7 13 176.99267 -0.00002 + 58 Torsion 1 6 11 8 0.04431 -0.00001 + 59 Torsion 1 6 11 10 -179.53216 -0.00004 + 60 Torsion 2 4 3 17 -179.84744 -0.00001 + 61 Torsion 2 7 6 11 -179.27034 -0.00001 + 62 Torsion 2 7 13 12 -108.98610 -0.00004 + 63 Torsion 3 1 6 7 -0.41710 -0.00002 + 64 Torsion 3 1 6 11 179.42160 -0.00001 + 65 Torsion 3 4 2 7 -0.10481 -0.00002 + 66 Torsion 3 4 2 16 -179.83288 0.00000 + 67 Torsion 4 2 7 6 -0.29794 0.00002 + 68 Torsion 4 2 7 13 -176.95671 0.00004 + 69 Torsion 4 3 1 6 0.02865 0.00002 + 70 Torsion 4 3 1 15 179.75137 -0.00003 + 71 Torsion 5 12 13 7 -172.50071 -0.00001 + 72 Torsion 6 1 3 17 -179.88673 0.00003 + 73 Torsion 6 7 2 16 179.43791 0.00000 + 74 Torsion 6 7 13 12 74.42100 -0.00002 + 75 Torsion 6 11 10 14 -178.80599 0.00001 + 76 Torsion 7 2 4 18 -179.97360 -0.00002 + 77 Torsion 7 6 1 15 179.85297 0.00003 + 78 Torsion 7 6 11 8 179.86889 -0.00000 + 79 Torsion 7 6 11 10 0.29242 -0.00003 + 80 Torsion 7 13 12 9 9.05354 0.00002 + 81 Torsion 8 11 10 14 1.60191 -0.00002 + 82 Torsion 9 12 5 19 -121.37326 -0.00001 + 83 Torsion 9 12 5 20 -0.49866 -0.00004 + 84 Torsion 9 12 5 21 120.49900 -0.00006 + 85 Torsion 11 6 1 15 -0.30833 0.00004 + 86 Torsion 11 6 7 13 -2.82855 -0.00003 + 87 Torsion 13 7 2 16 2.77914 0.00002 + 88 Torsion 13 12 5 19 60.27064 0.00002 + 89 Torsion 13 12 5 20 -178.85476 -0.00000 + 90 Torsion 13 12 5 21 -57.85711 -0.00002 + 91 Torsion 15 1 3 17 -0.16401 -0.00002 + 92 Torsion 16 2 4 18 0.29833 0.00001 + 93 Torsion 17 3 4 18 0.02050 -0.00001 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1499.5s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1499.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.241D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756595851 1.80D-02 2.77D-03 651.8 + 2 -644.6757020187 3.95D-04 6.92D-05 653.9 + 3 -644.6757020285 6.34D-06 1.92D-06 655.9 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675702028453 + One-electron energy = -2442.153785836575 + Two-electron energy = 1010.794494021692 + Nuclear repulsion energy = 786.683589786430 + + Time for solution = 13.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6245 + 2 -20.6204 + 3 -20.5706 + 4 -20.5689 + 5 -11.4237 + 6 -11.4150 + 7 -11.3416 + 8 -11.2775 + 9 -11.2689 + 10 -11.2662 + 11 -11.2568 + 12 -11.2544 + 13 -11.2453 + 14 -1.4982 + 15 -1.4875 + 16 -1.3916 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8775 + 24 -0.8373 + 25 -0.8045 + 26 -0.7344 + 27 -0.7188 + 28 -0.6994 + 29 -0.6937 + 30 -0.6750 + 31 -0.6682 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5766 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4544 + 46 -0.3657 + 47 -0.3537 + 48 0.0743 + 49 0.1278 + 50 0.1699 + 51 0.2117 + 52 0.2200 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498243D+00 + MO Center= -1.4D+00, 5.1D-01, 2.7D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324887 10 O s 83 0.287425 10 O s + 114 0.228540 13 O s 92 0.206917 11 C s + 65 0.201502 8 O s 69 0.196357 8 O s + 110 0.177948 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487534D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337668 13 O s 110 0.280529 13 O s + 78 0.213441 9 O s 74 0.206975 9 O s + 101 0.199767 12 C s 87 -0.197668 10 O s + 83 -0.173355 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391554D+00 + MO Center= 5.5D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371905 9 O s 114 0.372013 13 O s + 74 -0.353226 9 O s 110 0.271674 13 O s + 104 -0.212357 12 C pz 73 0.161705 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382714D+00 + MO Center= -2.3D+00, -1.6D-01, 3.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395504 8 O s 87 -0.380675 10 O s + 65 0.344452 8 O s 83 -0.300887 10 O s + 94 -0.180196 11 C py 64 -0.159872 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191569D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202191 6 C s 2 0.183065 1 C s + 56 0.176268 7 C s 11 0.170707 2 C s + 29 0.170369 4 C s 20 0.169221 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073262D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236700 4 C s 47 0.236986 6 C s + 33 -0.159452 4 C s 20 -0.157429 3 C s + 51 0.155685 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064570D+00 + MO Center= 5.8D-01, 8.8D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200517 1 C s 11 -0.187934 2 C s + 38 0.181614 5 C s 42 0.174544 5 C s + 56 -0.162736 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022180D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269265 5 C s 42 0.267811 5 C s + 20 -0.171900 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258044D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218860 11 C s 29 0.188627 4 C s + 85 -0.161967 10 O py 33 0.159200 4 C s + 84 0.153718 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.775063D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.244129 13 O py 20 -0.171219 3 C s + 116 0.153539 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.372702D-01 + MO Center= -5.2D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215734 7 C px 85 -0.205470 10 O py + 48 -0.161047 6 C px 92 0.156026 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044911D-01 + MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187720 13 O py 58 -0.181003 7 C py + 85 -0.181184 10 O py 94 0.165176 11 C py + 101 0.153494 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.344257D-01 + MO Center= -2.9D-02, -7.8D-01, 6.0D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.205824 11 C py 85 -0.197646 10 O py + 13 -0.170275 2 C py 22 0.167291 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.188082D-01 + MO Center= -7.9D-01, -3.2D-01, 7.1D-04, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270447 8 O s 84 0.239506 10 O px + 111 -0.185393 13 O px 66 -0.167231 8 O px + 67 -0.156822 8 O py 88 0.153649 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994260D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243321 9 O py 103 0.226375 12 C py + 78 -0.210544 9 O s 77 -0.204254 9 O pz + 41 0.183248 5 C pz 101 0.177939 12 C s + 105 0.173808 12 C s 42 -0.166407 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.937252D-01 + MO Center= 2.6D-01, 7.7D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.288475 13 O pz 103 -0.186408 12 C py + 117 0.186779 13 O pz 78 -0.181428 9 O s + 77 -0.179842 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.750441D-01 + MO Center= -2.1D-02, -3.8D-01, 5.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.202184 10 O px 57 0.179503 7 C px + 111 0.157711 13 O px 67 -0.153649 8 O py + 69 0.153110 8 O s 22 0.151571 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.681788D-01 + MO Center= 2.8D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209457 8 O px 31 0.171233 4 C py + 111 -0.171660 13 O px 30 -0.162529 4 C px + 22 0.158443 3 C py 51 -0.155390 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479409D-01 + MO Center= -1.6D+00, 2.4D-01, -1.9D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.398670 10 O pz 90 0.278169 10 O pz + 95 0.271986 11 C pz 68 0.227084 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360944D-01 + MO Center= 2.5D-01, 6.0D-02, -3.4D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207752 1 C px 12 0.206965 2 C px + 39 0.169490 5 C px 57 -0.151700 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258119D-01 + MO Center= 6.4D-01, -6.3D-01, -5.8D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244805 1 C py 13 0.200219 2 C py + 12 0.190144 2 C px 49 -0.186792 6 C py + 122 0.181045 16 H s 120 -0.156180 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913940D-01 + MO Center= -8.9D-01, -5.0D-02, -6.0D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287346 10 O px 66 0.263054 8 O px + 88 0.185334 10 O px 93 -0.184071 11 C px + 70 0.168781 8 O px 85 0.167506 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853664D-01 + MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297921 9 O pz 41 0.269584 5 C pz + 113 0.254872 13 O pz 104 -0.216974 12 C pz + 117 0.191234 13 O pz 81 0.180099 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766308D-01 + MO Center= 2.9D-01, 1.8D+00, -7.8D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266458 5 C py 41 0.237280 5 C pz + 130 0.235698 20 H s 22 -0.174162 3 C py + 131 0.171125 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620363D-01 + MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301643 13 O px 39 -0.281274 5 C px + 115 0.216809 13 O px 21 -0.198284 3 C px + 30 0.184270 4 C px 43 -0.172029 5 C px + 3 0.165112 1 C px 128 0.162487 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.385737D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221586 4 C py 22 -0.204916 3 C py + 4 0.188937 1 C py 13 -0.186987 2 C py + 124 0.163005 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223690D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226558 9 O px 30 -0.205747 4 C px + 57 -0.203599 7 C px 3 -0.190240 1 C px + 21 0.189813 3 C px 12 0.163502 2 C px + 79 0.160199 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195847D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217582 13 O pz 86 0.198781 10 O pz + 5 -0.179937 1 C pz 117 0.173760 13 O pz + 32 -0.169107 4 C pz 90 0.162019 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873494D-01 + MO Center= -1.5D+00, -1.6D-01, 9.1D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.392659 8 O pz 86 -0.316033 10 O pz + 72 0.300936 8 O pz 90 -0.276868 10 O pz + 111 -0.171988 13 O px 95 0.155490 11 C pz + + Vector 43 Occ=2.000000D+00 E=-4.715892D-01 + MO Center= -6.1D-01, 4.7D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.309675 9 O px 111 -0.309089 13 O px + 67 -0.300113 8 O py 115 -0.263156 13 O px + 79 0.239139 9 O px 71 -0.216177 8 O py + 86 0.191088 10 O pz 51 -0.174660 6 C s + 90 0.162278 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640180D-01 + MO Center= -1.2D+00, -1.7D-02, 3.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.354008 8 O py 66 -0.269506 8 O px + 71 0.255416 8 O py 52 -0.243391 6 C px + 75 0.224735 9 O px 85 0.185404 10 O py + 89 0.186215 10 O py 70 -0.183567 8 O px + 48 -0.174541 6 C px 79 0.170760 9 O px + + Vector 45 Occ=2.000000D+00 E=-4.543532D-01 + MO Center= 3.0D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.526162 9 O py 80 0.380120 9 O py + 114 0.186603 13 O s 117 0.182091 13 O pz + 113 0.176565 13 O pz 40 0.157977 5 C py + 42 -0.152750 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656995D-01 + MO Center= 5.4D-01, -1.5D+00, -6.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321961 6 C pz 54 0.290004 6 C pz + 32 -0.283625 4 C pz 36 -0.234596 4 C pz + 14 -0.213797 2 C pz 5 0.183884 1 C pz + 18 -0.176052 2 C pz 68 -0.171262 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536801D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295704 3 C pz 59 -0.294382 7 C pz + 27 0.252533 3 C pz 14 -0.241521 2 C pz + 5 0.228661 1 C pz 63 -0.216617 7 C pz + 18 -0.207989 2 C pz 9 0.192913 1 C pz + 113 0.152051 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.429571D-02 + MO Center= -8.7D-02, -1.2D+00, -3.2D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426114 4 C pz 54 0.378747 6 C pz + 9 -0.311416 1 C pz 63 -0.278452 7 C pz + 72 -0.265934 8 O pz 99 0.267072 11 C pz + 32 0.264075 4 C pz 95 0.265393 11 C pz + 50 0.217027 6 C pz 68 -0.214427 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.278250D-01 + MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501685 1 C pz 18 0.488063 2 C pz + 27 -0.477510 3 C pz 63 -0.457474 7 C pz + 59 -0.303444 7 C pz 5 0.271515 1 C pz + 14 0.263619 2 C pz 23 -0.253947 3 C pz + 105 0.150678 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698712D-01 + MO Center= 5.2D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.576086 12 C px 129 0.544197 19 H s + 102 0.484386 12 C px 133 -0.484326 21 H s + 79 -0.449891 9 O px 75 -0.336137 9 O px + 43 0.312734 5 C px 61 -0.285916 7 C px + 15 0.266345 2 C s 51 -0.249514 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116708D-01 + MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.383664 14 H s 87 -0.854893 10 O s + 42 -0.666680 5 C s 129 0.545169 19 H s + 96 0.494649 11 C s 52 0.472509 6 C px + 88 0.452154 10 O px 60 -0.436376 7 C s + 133 0.367805 21 H s 33 -0.333118 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.199508D-01 + MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.598334 11 C pz 36 -0.529126 4 C pz + 95 0.429605 11 C pz 27 0.394850 3 C pz + 18 0.370469 2 C pz 72 -0.366080 8 O pz + 54 -0.334090 6 C pz 68 -0.250066 8 O pz + 32 -0.224945 4 C pz 90 -0.216457 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333388D-01 + MO Center= 1.6D+00, -1.8D+00, -9.4D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198860 18 H s 33 -1.003691 4 C s + 125 0.965733 17 H s 123 0.911736 16 H s + 24 -0.834276 3 C s 15 -0.604411 2 C s + 42 0.600461 5 C s 121 0.548765 15 H s + 34 -0.498105 4 C px 6 -0.464535 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568162D-01 + MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361327 5 C s 133 -1.364997 21 H s + 131 -0.993860 20 H s 129 -0.911156 19 H s + 119 0.582191 14 H s 105 -0.513343 12 C s + 123 -0.464101 16 H s 44 0.368878 5 C py + 16 0.338832 2 C px 114 0.325715 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853224D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.390795 17 H s 123 -1.367406 16 H s + 24 -1.302110 3 C s 15 0.879975 2 C s + 131 0.865441 20 H s 121 0.857587 15 H s + 26 0.660517 3 C py 16 0.621062 2 C px + 17 0.549435 2 C py 7 0.527288 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954581D-01 + MO Center= 5.6D-01, 1.6D+00, -5.0D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413742 20 H s 45 -1.026523 5 C pz + 127 0.855590 18 H s 129 -0.820718 19 H s + 33 -0.803952 4 C s 121 -0.789841 15 H s + 6 0.711771 1 C s 133 -0.701623 21 H s + 123 0.588209 16 H s 24 0.536816 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139687D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.925176 18 H s 123 -1.619547 16 H s + 6 1.434297 1 C s 34 -1.357508 4 C px + 16 1.230484 2 C px 33 -0.870500 4 C s + 60 0.726613 7 C s 35 0.596880 4 C py + 51 -0.588934 6 C s 131 -0.585226 20 H s + + Vector 58 Occ=0.000000D+00 E= 3.202942D-01 + MO Center= 3.3D-01, 1.4D-01, -1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.363287 17 H s 26 1.182960 3 C py + 121 -1.145941 15 H s 43 -0.997128 5 C px + 129 -0.982552 19 H s 133 0.959355 21 H s + 7 -0.872058 1 C px 62 0.827343 7 C py + 16 -0.814758 2 C px 15 0.795580 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.307502D-01 + MO Center= 5.7D-02, 5.9D-01, -3.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.392797 15 H s 129 -1.325519 19 H s + 43 -1.127293 5 C px 125 -1.123850 17 H s + 133 1.086622 21 H s 26 -1.052193 3 C py + 7 1.018414 1 C px 60 0.742081 7 C s + 51 -0.700488 6 C s 52 -0.698363 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.513274D-01 + MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715146 12 C s 44 1.070593 5 C py + 15 -0.898867 2 C s 114 -0.870773 13 O s + 121 0.797097 15 H s 131 -0.591037 20 H s + 8 0.523179 1 C py 35 0.520182 4 C py + 9 -0.503552 1 C pz 60 0.491177 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.716764D-01 + MO Center= 3.7D-01, -9.6D-01, -2.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.663478 15 H s 8 0.653975 1 C py + 62 0.656633 7 C py 54 -0.634468 6 C pz + 114 -0.603875 13 O s 24 0.598573 3 C s + 15 -0.574762 2 C s 35 0.531664 4 C py + 96 -0.504495 11 C s 18 -0.459982 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062430D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.199790 12 C s 42 -1.998826 5 C s + 44 1.631017 5 C py 107 1.489773 12 C py + 45 -1.010508 5 C pz 33 -0.704441 4 C s + 108 -0.699067 12 C pz 96 0.667471 11 C s + 17 -0.538192 2 C py 16 0.440541 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211913D-01 + MO Center= 4.2D-01, -1.2D+00, -6.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.849993 7 C s 33 -1.770052 4 C s + 24 1.664324 3 C s 26 1.265835 3 C py + 34 1.142144 4 C px 96 1.103685 11 C s + 51 -1.023850 6 C s 69 -1.005495 8 O s + 15 -0.988018 2 C s 17 -0.945635 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.291930D-01 + MO Center= -7.6D-01, -3.4D-01, 5.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.122622 11 C s 6 1.579074 1 C s + 60 -1.363894 7 C s 52 1.099378 6 C px + 25 0.882735 3 C px 33 -0.842205 4 C s + 87 -0.763322 10 O s 89 0.759391 10 O py + 62 0.741782 7 C py 15 0.709989 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576381D-01 + MO Center= -4.0D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.868889 11 C s 33 1.706225 4 C s + 6 -1.484100 1 C s 69 -1.330817 8 O s + 25 -1.297016 3 C px 97 -1.042936 11 C px + 34 -1.030457 4 C px 17 0.901084 2 C py + 53 -0.860447 6 C py 78 -0.816910 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849114D-01 + MO Center= 1.9D-01, 7.0D-01, 3.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.698904 9 O s 60 -1.688152 7 C s + 108 -1.665061 12 C pz 96 1.194285 11 C s + 33 1.110545 4 C s 105 -1.087643 12 C s + 42 -1.049051 5 C s 107 1.042251 12 C py + 8 0.937764 1 C py 16 -0.844628 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.985454D-01 + MO Center= 9.8D-01, -1.7D+00, -6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.661753 2 C s 24 -2.063909 3 C s + 35 -2.068093 4 C py 6 1.478335 1 C s + 97 -1.401367 11 C px 7 1.370395 1 C px + 17 -1.353500 2 C py 52 -1.320814 6 C px + 33 -1.079818 4 C s 69 -0.968662 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.989251D-01 + MO Center= 1.8D-01, -1.5D-02, 2.2D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.913530 6 C py 8 1.849185 1 C py + 24 1.696294 3 C s 60 -1.636689 7 C s + 108 1.577619 12 C pz 78 -1.234351 9 O s + 114 1.166235 13 O s 51 -1.105771 6 C s + 6 0.871894 1 C s 16 -0.842419 2 C px + + Vector 69 Occ=0.000000D+00 E= 5.389653D-01 + MO Center= 2.9D-01, 2.3D-01, -3.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.593187 7 C s 51 2.254481 6 C s + 17 -1.561834 2 C py 108 1.436943 12 C pz + 98 1.382921 11 C py 6 -1.320056 1 C s + 116 1.139798 13 O py 8 -1.126606 1 C py + 53 -1.067782 6 C py 107 1.054559 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=268959744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 513 10 0 5120 5120 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.68e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01824074 y = -0.01479038 z = 0.08825489 + + moments of inertia (a.u.) + ------------------ + 2437.427730695044 69.313338372479 50.020421963020 + 69.313338372479 1556.157834300992 -52.404393122634 + 50.020421963020 -52.404393122634 3618.752781016477 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.770554 0.000000 2.068063 + 1 0 1 0 0.244320 0.000000 1.239108 + 1 0 0 1 -0.896300 0.000000 6.476837 + + 2 2 0 0 -53.268175 0.000000 736.262446 + 2 1 1 0 -7.356511 0.000000 -48.988735 + 2 1 0 1 -0.105288 0.000000 -29.408748 + 2 0 2 0 -44.801750 0.000000 1260.042983 + 2 0 1 1 -3.559716 0.000000 14.278611 + 2 0 0 2 -62.340527 0.000000 98.939335 + + + Parallel integral file used 513 records with 0 large values + + Line search: + step= 1.00 grad=-2.5D-06 hess= 2.8D-07 energy= -644.675702 mode=restrict + new step= 4.00 predicted energy= -644.675705 + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32792017 -2.30160541 0.18500050 + 2 C 6.0000 1.97125334 -0.86518528 -0.34404404 + 3 C 6.0000 0.88944473 -2.95299930 0.14375015 + 4 C 6.0000 2.04311233 -2.22997888 -0.12515333 + 5 C 6.0000 0.43088208 3.44717484 -0.29973814 + 6 C 6.0000 -0.42346346 -0.92728415 -0.04013511 + 7 C 6.0000 0.74930136 -0.22025620 -0.29857000 + 8 O 8.0000 -2.77886161 -1.00763231 0.25984523 + 9 O 8.0000 0.47230216 1.86894714 1.52395652 + 10 O 8.0000 -1.88262325 0.96679657 -0.23797432 + 11 C 6.0000 -1.78274657 -0.35540959 0.01506872 + 12 C 6.0000 0.53711068 2.11130584 0.34522941 + 13 O 8.0000 0.75943204 1.13773483 -0.59218211 + 14 H 1.0000 -2.78244762 1.28074798 -0.17313284 + 15 H 1.0000 -1.23005599 -2.84184208 0.38633152 + 16 H 1.0000 2.84720592 -0.28686212 -0.55441776 + 17 H 1.0000 0.93832665 -4.00931319 0.31709358 + 18 H 1.0000 2.99438413 -2.72355548 -0.16220089 + 19 H 1.0000 -0.40979424 3.44580959 -0.97984435 + 20 H 1.0000 0.29773492 4.20563640 0.45452682 + 21 H 1.0000 1.32303068 3.65199969 -0.87632534 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7808501421 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 2.0073142355 1.2925004933 6.6700567101 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1553.1s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1553.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6753341872 5.41D-02 8.40D-03 666.3 + 2 -644.6757032448 2.41D-03 5.73D-04 667.6 + 3 -644.6757044146 5.66D-06 1.07D-06 670.8 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675704414617 + One-electron energy = -2442.348097054120 + Two-electron energy = 1010.891542497395 + Nuclear repulsion energy = 786.780850142108 + + Time for solution = 14.2s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6244 + 2 -20.6205 + 3 -20.5705 + 4 -20.5690 + 5 -11.4236 + 6 -11.4150 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2453 + 14 -1.4983 + 15 -1.4875 + 16 -1.3916 + 17 -1.3828 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8774 + 24 -0.8373 + 25 -0.8045 + 26 -0.7343 + 27 -0.7188 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6480 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5767 + 38 -0.5620 + 39 -0.5386 + 40 -0.5224 + 41 -0.5196 + 42 -0.4874 + 43 -0.4716 + 44 -0.4641 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0744 + 49 0.1278 + 50 0.1699 + 51 0.2115 + 52 0.2201 + 53 0.2333 + 54 0.2569 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498273D+00 + MO Center= -1.4D+00, 5.1D-01, -5.6D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325003 10 O s 83 0.287501 10 O s + 114 0.227263 13 O s 92 0.207546 11 C s + 65 0.202476 8 O s 69 0.197359 8 O s + 110 0.176892 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487520D+00 + MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.338205 13 O s 110 0.280995 13 O s + 78 0.214062 9 O s 74 0.207547 9 O s + 101 0.200217 12 C s 87 -0.196197 10 O s + 83 -0.172057 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391627D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371765 9 O s 114 0.372378 13 O s + 74 -0.353078 9 O s 110 0.271980 13 O s + 104 -0.212196 12 C pz 73 0.161641 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382752D+00 + MO Center= -2.3D+00, -1.5D-01, 4.0D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.394987 8 O s 87 -0.381532 10 O s + 65 0.344041 8 O s 83 -0.301521 10 O s + 94 -0.179720 11 C py 64 -0.159684 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191594D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202175 6 C s 2 0.183046 1 C s + 56 0.176280 7 C s 11 0.170743 2 C s + 29 0.170399 4 C s 20 0.169213 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073261D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236773 4 C s 47 0.237185 6 C s + 33 -0.159465 4 C s 20 -0.157159 3 C s + 51 0.155523 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064616D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200472 1 C s 11 -0.187736 2 C s + 38 0.181611 5 C s 42 0.174592 5 C s + 56 -0.162947 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022185D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269317 5 C s 42 0.267901 5 C s + 20 -0.171893 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258066D-01 + MO Center= -2.2D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218546 11 C s 29 0.188699 4 C s + 85 -0.161317 10 O py 33 0.159303 4 C s + 84 0.153401 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774255D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243871 13 O py 20 -0.171315 3 C s + 116 0.153474 13 O py 49 -0.150012 6 C py + + Vector 24 Occ=2.000000D+00 E=-8.372898D-01 + MO Center= -4.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215754 7 C px 85 -0.204430 10 O py + 48 -0.162030 6 C px 92 0.156033 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044767D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187286 13 O py 85 -0.181863 10 O py + 58 -0.180729 7 C py 94 0.165622 11 C py + 101 0.153240 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343432D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.205219 11 C py 85 -0.197464 10 O py + 13 -0.170132 2 C py 22 0.167498 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187686D-01 + MO Center= -7.8D-01, -3.2D-01, 3.1D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270126 8 O s 84 0.238799 10 O px + 111 -0.185938 13 O px 66 -0.167208 8 O px + 67 -0.155272 8 O py 88 0.153220 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994580D-01 + MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243244 9 O py 103 0.225828 12 C py + 78 -0.210923 9 O s 77 -0.204642 9 O pz + 41 0.183029 5 C pz 101 0.177859 12 C s + 105 0.173558 12 C s 42 -0.166029 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.937822D-01 + MO Center= 2.5D-01, 7.6D-01, 3.6D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287844 13 O pz 103 -0.185978 12 C py + 117 0.186299 13 O pz 78 -0.180664 9 O s + 77 -0.178591 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749167D-01 + MO Center= -1.8D-02, -3.6D-01, 5.4D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200752 10 O px 57 0.178879 7 C px + 111 0.157011 13 O px 67 -0.153306 8 O py + 69 0.152939 8 O s 22 0.150869 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682621D-01 + MO Center= 2.7D-01, -5.4D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209688 8 O px 31 0.170837 4 C py + 111 -0.171661 13 O px 30 -0.162474 4 C px + 22 0.158734 3 C py 51 -0.155624 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479585D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397091 10 O pz 90 0.277082 10 O pz + 95 0.270122 11 C pz 68 0.226374 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360863D-01 + MO Center= 2.5D-01, 6.2D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207873 1 C px 12 0.206849 2 C px + 39 0.168905 5 C px 57 -0.151338 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258433D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244582 1 C py 13 0.199962 2 C py + 12 0.190234 2 C px 49 -0.186700 6 C py + 122 0.181030 16 H s 120 -0.156234 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913537D-01 + MO Center= -9.0D-01, -5.7D-02, -6.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287749 10 O px 66 0.263207 8 O px + 88 0.185568 10 O px 93 -0.184060 11 C px + 70 0.168805 8 O px 85 0.166227 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.853949D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297279 9 O pz 41 0.268431 5 C pz + 113 0.255007 13 O pz 104 -0.216642 12 C pz + 117 0.191257 13 O pz 81 0.179782 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.766561D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266580 5 C py 41 0.237442 5 C pz + 130 0.236190 20 H s 22 -0.174087 3 C py + 131 0.171531 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.620097D-01 + MO Center= 7.4D-01, 9.5D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301988 13 O px 39 -0.281277 5 C px + 115 0.217131 13 O px 21 -0.197402 3 C px + 30 0.183991 4 C px 43 -0.172152 5 C px + 3 0.163650 1 C px 128 0.164265 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386493D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221380 4 C py 22 -0.205606 3 C py + 4 0.189419 1 C py 13 -0.187155 2 C py + 124 0.163394 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223830D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226545 9 O px 30 -0.205713 4 C px + 57 -0.203293 7 C px 3 -0.190183 1 C px + 21 0.189110 3 C px 12 0.162876 2 C px + 79 0.160168 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195551D-01 + MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217627 13 O pz 86 0.198180 10 O pz + 5 -0.180086 1 C pz 117 0.173782 13 O pz + 32 -0.169213 4 C pz 90 0.161428 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.874075D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391621 8 O pz 86 -0.314182 10 O pz + 72 0.300036 8 O pz 90 -0.275216 10 O pz + 111 -0.174372 13 O px 95 0.154543 11 C pz + 75 0.150217 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716373D-01 + MO Center= -5.9D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.311789 9 O px 111 -0.309181 13 O px + 67 -0.297684 8 O py 115 -0.263379 13 O px + 79 0.240593 9 O px 71 -0.214437 8 O py + 86 0.194434 10 O pz 51 -0.173461 6 C s + 90 0.165398 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640602D-01 + MO Center= -1.3D+00, -3.1D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.355696 8 O py 66 -0.271123 8 O px + 71 0.256587 8 O py 52 -0.243149 6 C px + 75 0.220760 9 O px 85 0.186983 10 O py + 89 0.187673 10 O py 70 -0.184639 8 O px + 48 -0.174294 6 C px 76 -0.170507 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.543699D-01 + MO Center= 2.9D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.525362 9 O py 80 0.379571 9 O py + 114 0.186366 13 O s 117 0.180936 13 O pz + 113 0.175329 13 O pz 40 0.157832 5 C py + 42 -0.152480 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656936D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321797 6 C pz 54 0.289258 6 C pz + 32 -0.283382 4 C pz 36 -0.234346 4 C pz + 14 -0.214499 2 C pz 5 0.184630 1 C pz + 18 -0.176613 2 C pz 68 -0.170617 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536074D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295853 3 C pz 59 -0.294465 7 C pz + 27 0.252649 3 C pz 14 -0.240878 2 C pz + 5 0.227933 1 C pz 63 -0.216688 7 C pz + 18 -0.207567 2 C pz 9 0.192420 1 C pz + 113 0.152634 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.436267D-02 + MO Center= -8.4D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426250 4 C pz 54 0.377672 6 C pz + 9 -0.311861 1 C pz 63 -0.279507 7 C pz + 99 0.266564 11 C pz 32 0.264005 4 C pz + 72 -0.264818 8 O pz 95 0.264304 11 C pz + 50 0.217314 6 C pz 68 -0.213568 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277705D-01 + MO Center= 8.0D-01, -1.4D+00, -5.6D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501336 1 C pz 18 0.488153 2 C pz + 27 -0.476408 3 C pz 63 -0.456447 7 C pz + 59 -0.302827 7 C pz 5 0.271373 1 C pz + 14 0.263608 2 C pz 23 -0.253353 3 C pz + 105 0.150683 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.699153D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575155 12 C px 129 0.551476 19 H s + 102 0.482949 12 C px 133 -0.475869 21 H s + 79 -0.448996 9 O px 75 -0.335217 9 O px + 43 0.311825 5 C px 61 -0.283489 7 C px + 15 0.266798 2 C s 51 -0.249713 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.114895D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.381610 14 H s 87 -0.852841 10 O s + 42 -0.664291 5 C s 129 0.543117 19 H s + 96 0.494284 11 C s 52 0.473765 6 C px + 88 0.450433 10 O px 60 -0.437366 7 C s + 133 0.368867 21 H s 33 -0.330537 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201279D-01 + MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.595162 11 C pz 36 -0.527873 4 C pz + 95 0.428192 11 C pz 27 0.394647 3 C pz + 18 0.369008 2 C pz 72 -0.365082 8 O pz + 54 -0.332821 6 C pz 68 -0.249238 8 O pz + 32 -0.224472 4 C pz 90 -0.214522 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333168D-01 + MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.199668 18 H s 33 -1.004906 4 C s + 125 0.965905 17 H s 123 0.912493 16 H s + 24 -0.834310 3 C s 15 -0.603544 2 C s + 42 0.597381 5 C s 121 0.549127 15 H s + 34 -0.497473 4 C px 6 -0.464817 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.569431D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.362316 5 C s 133 -1.361788 21 H s + 131 -0.995406 20 H s 129 -0.915527 19 H s + 119 0.581938 14 H s 105 -0.511543 12 C s + 123 -0.462378 16 H s 44 0.367865 5 C py + 16 0.336346 2 C px 114 0.325803 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.853103D-01 + MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.389345 17 H s 123 -1.364843 16 H s + 24 -1.300706 3 C s 15 0.876053 2 C s + 131 0.867261 20 H s 121 0.857867 15 H s + 26 0.659411 3 C py 16 0.620386 2 C px + 17 0.548368 2 C py 7 0.527242 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.955064D-01 + MO Center= 5.8D-01, 1.6D+00, -4.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.414168 20 H s 45 -1.023955 5 C pz + 127 0.859338 18 H s 33 -0.806108 4 C s + 129 -0.796471 19 H s 121 -0.792202 15 H s + 133 -0.721556 21 H s 6 0.713193 1 C s + 123 0.590450 16 H s 24 0.540406 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139935D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914315 18 H s 123 -1.617383 16 H s + 6 1.434431 1 C s 34 -1.346776 4 C px + 16 1.218864 2 C px 33 -0.869347 4 C s + 60 0.716243 7 C s 131 -0.597635 20 H s + 35 0.592163 4 C py 51 -0.585993 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.202491D-01 + MO Center= 3.5D-01, 1.0D-01, -1.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.374857 17 H s 26 1.198555 3 C py + 121 -1.138493 15 H s 43 -0.994342 5 C px + 129 -0.995760 19 H s 133 0.951485 21 H s + 7 -0.875705 1 C px 16 -0.841752 2 C px + 62 0.845465 7 C py 15 0.786305 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308569D-01 + MO Center= 3.7D-02, 6.1D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.393072 15 H s 129 -1.333539 19 H s + 43 -1.128164 5 C px 125 -1.117146 17 H s + 133 1.079720 21 H s 26 -1.044234 3 C py + 7 1.014877 1 C px 60 0.742274 7 C s + 51 -0.693381 6 C s 52 -0.693921 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512277D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715603 12 C s 44 1.073768 5 C py + 15 -0.901411 2 C s 114 -0.871839 13 O s + 121 0.797157 15 H s 131 -0.601386 20 H s + 8 0.523261 1 C py 35 0.521376 4 C py + 9 -0.502851 1 C pz 60 0.497436 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718120D-01 + MO Center= 3.8D-01, -9.6D-01, -2.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.662623 7 C py 121 0.662736 15 H s + 8 0.653614 1 C py 54 -0.637163 6 C pz + 114 -0.604047 13 O s 24 0.598957 3 C s + 15 -0.572096 2 C s 35 0.530510 4 C py + 96 -0.495939 11 C s 18 -0.458708 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.062314D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.214924 12 C s 42 -1.996332 5 C s + 44 1.630252 5 C py 107 1.486732 12 C py + 45 -1.016553 5 C pz 33 -0.694433 4 C s + 108 -0.689379 12 C pz 96 0.671560 11 C s + 17 -0.529603 2 C py 16 0.427633 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.212129D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.860026 7 C s 33 -1.775760 4 C s + 24 1.662351 3 C s 26 1.268579 3 C py + 34 1.142888 4 C px 96 1.102565 11 C s + 51 -1.027107 6 C s 69 -1.008072 8 O s + 15 -0.989505 2 C s 17 -0.952238 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292308D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.126342 11 C s 6 1.574661 1 C s + 60 -1.361398 7 C s 52 1.102074 6 C px + 25 0.878561 3 C px 33 -0.839109 4 C s + 87 -0.762711 10 O s 89 0.757131 10 O py + 62 0.735966 7 C py 15 0.704851 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576344D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.850914 11 C s 33 1.704660 4 C s + 6 -1.497723 1 C s 69 -1.325034 8 O s + 25 -1.299948 3 C px 97 -1.037287 11 C px + 34 -1.028754 4 C px 17 0.896591 2 C py + 53 -0.865708 6 C py 78 -0.831403 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849687D-01 + MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.706793 7 C s 78 -1.672927 9 O s + 108 1.637127 12 C pz 96 -1.202630 11 C s + 33 -1.105896 4 C s 105 1.069189 12 C s + 42 1.041207 5 C s 107 -1.039980 12 C py + 8 -0.967913 1 C py 53 -0.875095 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.985782D-01 + MO Center= 8.1D-01, -1.7D+00, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.704194 2 C s 35 -1.986739 4 C py + 24 -1.679629 3 C s 6 1.607130 1 C s + 97 -1.524880 11 C px 52 -1.357801 6 C px + 17 -1.213332 2 C py 7 1.180528 1 C px + 53 1.070402 6 C py 33 -1.051256 4 C s + + Vector 68 Occ=0.000000D+00 E= 4.988944D-01 + MO Center= 3.6D-01, -5.6D-02, 2.2D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.084090 3 C s 53 1.710001 6 C py + 8 1.693097 1 C py 60 -1.609828 7 C s + 108 1.600410 12 C pz 78 -1.246486 9 O s + 114 1.214880 13 O s 7 -1.082814 1 C px + 51 -1.000456 6 C s 17 0.872182 2 C py + + Vector 69 Occ=0.000000D+00 E= 5.389088D-01 + MO Center= 2.9D-01, 2.3D-01, -2.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.596626 7 C s 51 2.254340 6 C s + 17 -1.558866 2 C py 108 1.430388 12 C pz + 98 1.384148 11 C py 6 -1.327698 1 C s + 116 1.141557 13 O py 8 -1.135734 1 C py + 53 -1.077836 6 C py 107 1.054415 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 11 0 5643 5643 + data(b): 2.69e+08 5.77e+06 0.00e+00 2.96e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01894894 y = -0.01415376 z = 0.09058033 + + moments of inertia (a.u.) + ------------------ + 2437.874055088314 72.949729696279 53.234704564267 + 72.949729696279 1554.874651136856 -51.802104390309 + 53.234704564267 -51.802104390309 3615.903886036130 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.79 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.775360 0.000000 2.007314 + 1 0 1 0 0.241767 0.000000 1.292500 + 1 0 0 1 -0.908707 0.000000 6.670057 + + 2 2 0 0 -53.234490 0.000000 735.124976 + 2 1 1 0 -7.302910 0.000000 -50.829367 + 2 1 0 1 0.044577 0.000000 -30.993024 + 2 0 2 0 -44.776401 0.000000 1259.778681 + 2 0 1 1 -3.511335 0.000000 14.010705 + 2 0 0 2 -62.368784 0.000000 99.489344 + + + Parallel integral file used 514 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619679 -4.349404 0.349600 0.000052 0.000091 0.000374 + 2 C 3.725129 -1.634963 -0.650149 0.000007 -0.000008 0.000008 + 3 C 1.680807 -5.580360 0.271648 -0.000007 0.000003 -0.000022 + 4 C 3.860922 -4.214049 -0.236505 -0.000018 -0.000062 -0.000112 + 5 C 0.814249 6.514216 -0.566423 0.000020 -0.000076 -0.000097 + 6 C -0.800230 -1.752313 -0.075844 -0.000041 -0.000087 -0.000077 + 7 C 1.415974 -0.416224 -0.564215 0.000051 -0.000002 0.000070 + 8 O -5.251287 -1.904149 0.491036 0.000384 0.000244 -0.000049 + 9 O 0.892522 3.531798 2.879860 0.000046 0.000146 0.000049 + 10 O -3.557642 1.826981 -0.449706 0.000514 -0.000218 0.000066 + 11 C -3.368903 -0.671627 0.028476 -0.000262 -0.000235 -0.000015 + 12 C 1.014992 3.989790 0.652389 -0.000131 -0.000097 -0.000006 + 13 O 1.435118 2.150007 -1.119062 -0.000028 0.000042 -0.000137 + 14 H -5.258064 2.420263 -0.327174 -0.000511 0.000244 -0.000040 + 15 H -2.324469 -5.370303 0.730061 -0.000057 -0.000027 -0.000149 + 16 H 5.380439 -0.542091 -1.047698 0.000003 0.000007 0.000032 + 17 H 1.773180 -7.576503 0.599220 -0.000014 -0.000006 -0.000030 + 18 H 5.658566 -5.146774 -0.306515 0.000012 0.000018 -0.000007 + 19 H -0.774399 6.511636 -1.851637 -0.000039 0.000009 0.000033 + 20 H 0.562637 7.947500 0.858931 -0.000012 -0.000001 0.000045 + 21 H 2.500165 6.901279 -1.656015 0.000032 0.000014 0.000066 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.09 | 15.14 | + ---------------------------------------- + | WALL | 0.09 | 15.14 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -644.67570441 -4.6D-06 0.00056 0.00008 0.01296 0.04472 1616.1 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38130 0.00001 + 2 Stretch 1 6 1.39591 -0.00004 + 3 Stretch 1 15 1.07063 0.00003 + 4 Stretch 2 4 1.38410 0.00003 + 5 Stretch 2 7 1.38245 0.00000 + 6 Stretch 2 16 1.07052 0.00000 + 7 Stretch 3 4 1.38781 0.00003 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48722 -0.00007 + 11 Stretch 5 19 1.08133 0.00001 + 12 Stretch 5 20 1.07792 0.00003 + 13 Stretch 5 21 1.08182 -0.00001 + 14 Stretch 6 7 1.39358 -0.00007 + 15 Stretch 6 11 1.47572 -0.00010 + 16 Stretch 7 13 1.38941 0.00005 + 17 Stretch 8 11 1.21555 -0.00046 + 18 Stretch 9 12 1.20513 0.00002 + 19 Stretch 10 11 1.34990 0.00002 + 20 Stretch 10 14 0.95522 0.00056 + 21 Stretch 12 13 1.36967 0.00007 + 22 Bend 1 3 4 119.52019 -0.00001 + 23 Bend 1 3 17 120.01613 0.00000 + 24 Bend 1 6 7 118.15183 0.00007 + 25 Bend 1 6 11 116.01081 0.00006 + 26 Bend 2 4 3 120.07916 -0.00002 + 27 Bend 2 4 18 119.63363 -0.00000 + 28 Bend 2 7 6 120.88159 0.00001 + 29 Bend 2 7 13 116.26781 0.00011 + 30 Bend 3 1 6 121.31823 -0.00002 + 31 Bend 3 1 15 120.68230 0.00002 + 32 Bend 3 4 18 120.28703 0.00002 + 33 Bend 4 2 7 120.04577 -0.00003 + 34 Bend 4 2 16 121.41870 0.00002 + 35 Bend 4 3 17 120.46360 0.00001 + 36 Bend 5 12 9 126.93958 -0.00009 + 37 Bend 5 12 13 110.68650 -0.00000 + 38 Bend 6 1 15 117.99858 -0.00000 + 39 Bend 6 7 13 122.76547 -0.00012 + 40 Bend 6 11 8 123.67097 0.00002 + 41 Bend 6 11 10 116.14924 -0.00004 + 42 Bend 7 2 16 118.53508 0.00001 + 43 Bend 7 6 11 125.83696 -0.00013 + 44 Bend 7 13 12 123.29293 -0.00001 + 45 Bend 8 11 10 120.17710 0.00003 + 46 Bend 9 12 13 122.35698 0.00009 + 47 Bend 11 10 14 112.26538 0.00007 + 48 Bend 12 5 19 109.09630 0.00001 + 49 Bend 12 5 20 109.71808 -0.00003 + 50 Bend 12 5 21 110.01709 -0.00000 + 51 Bend 19 5 20 110.17937 -0.00000 + 52 Bend 19 5 21 107.82789 0.00003 + 53 Bend 20 5 21 109.97388 0.00000 + 54 Torsion 1 3 4 2 0.28485 0.00000 + 55 Torsion 1 3 4 18 -179.86882 -0.00000 + 56 Torsion 1 6 7 2 0.64966 0.00002 + 57 Torsion 1 6 7 13 177.16836 -0.00000 + 58 Torsion 1 6 11 8 1.13304 0.00001 + 59 Torsion 1 6 11 10 -178.27015 -0.00000 + 60 Torsion 2 4 3 17 -179.81404 -0.00001 + 61 Torsion 2 7 6 11 -179.11032 0.00002 + 62 Torsion 2 7 13 12 -109.86061 -0.00003 + 63 Torsion 3 1 6 7 -0.53069 -0.00004 + 64 Torsion 3 1 6 11 179.25280 -0.00004 + 65 Torsion 3 4 2 7 -0.16643 -0.00002 + 66 Torsion 3 4 2 16 -179.92047 -0.00001 + 67 Torsion 4 2 7 6 -0.31083 0.00001 + 68 Torsion 4 2 7 13 -177.04656 0.00004 + 69 Torsion 4 3 1 6 0.07046 0.00003 + 70 Torsion 4 3 1 15 179.71802 -0.00005 + 71 Torsion 5 12 13 7 -172.41423 0.00002 + 72 Torsion 6 1 3 17 -179.83110 0.00004 + 73 Torsion 6 7 2 16 179.45025 -0.00000 + 74 Torsion 6 7 13 12 73.47103 -0.00001 + 75 Torsion 6 11 10 14 -179.03370 -0.00002 + 76 Torsion 7 2 4 18 179.98623 -0.00002 + 77 Torsion 7 6 1 15 179.81259 0.00003 + 78 Torsion 7 6 11 8 -179.10244 0.00000 + 79 Torsion 7 6 11 10 1.49437 -0.00001 + 80 Torsion 7 13 12 9 8.98671 0.00003 + 81 Torsion 8 11 10 14 1.54085 -0.00003 + 82 Torsion 9 12 5 19 -119.89969 0.00001 + 83 Torsion 9 12 5 20 0.88885 -0.00001 + 84 Torsion 9 12 5 21 122.00467 -0.00003 + 85 Torsion 11 6 1 15 -0.40392 0.00003 + 86 Torsion 11 6 7 13 -2.59163 -0.00000 + 87 Torsion 13 7 2 16 2.71452 0.00002 + 88 Torsion 13 12 5 19 61.58095 0.00002 + 89 Torsion 13 12 5 20 -177.63051 0.00000 + 90 Torsion 13 12 5 21 -56.51469 -0.00002 + 91 Torsion 15 1 3 17 -0.18353 -0.00003 + 92 Torsion 16 2 4 18 0.23220 -0.00000 + 93 Torsion 17 3 4 18 0.03228 -0.00002 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1616.3s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1616.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6756990668 6.84D-03 8.61D-04 696.1 + 2 -644.6757061002 3.66D-04 6.93D-05 698.7 + 3 -644.6757061063 5.61D-06 2.81D-06 700.4 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706106338 + One-electron energy = -2442.258723873678 + Two-electron energy = 1010.846408846757 + Nuclear repulsion energy = 786.736608920583 + + Time for solution = 13.7s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5705 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9259 + 23 -0.8774 + 24 -0.8374 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5854 + 37 -0.5767 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4641 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0743 + 49 0.1278 + 50 0.1699 + 51 0.2117 + 52 0.2201 + 53 0.2333 + 54 0.2569 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498306D+00 + MO Center= -1.4D+00, 5.1D-01, -9.0D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325167 10 O s 83 0.287697 10 O s + 114 0.227591 13 O s 92 0.207248 11 C s + 65 0.201885 8 O s 69 0.196747 8 O s + 110 0.177185 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487594D+00 + MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337942 13 O s 110 0.280803 13 O s + 78 0.213944 9 O s 74 0.207418 9 O s + 101 0.200095 12 C s 87 -0.196927 10 O s + 83 -0.172706 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391631D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371805 9 O s 114 0.372530 13 O s + 74 -0.353129 9 O s 110 0.272077 13 O s + 104 -0.212231 12 C pz 73 0.161663 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382685D+00 + MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395559 8 O s 87 -0.380878 10 O s + 65 0.344538 8 O s 83 -0.301010 10 O s + 94 -0.179656 11 C py 64 -0.159912 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191602D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202132 6 C s 2 0.183019 1 C s + 56 0.176288 7 C s 11 0.170775 2 C s + 29 0.170429 4 C s 20 0.169224 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073273D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236715 4 C s 47 0.237080 6 C s + 33 -0.159374 4 C s 20 -0.157249 3 C s + 51 0.155400 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064641D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200485 1 C s 11 -0.187792 2 C s + 38 0.181607 5 C s 42 0.174588 5 C s + 56 -0.162751 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022206D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269243 5 C s 42 0.267835 5 C s + 20 -0.171956 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258609D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218619 11 C s 29 0.188637 4 C s + 85 -0.161367 10 O py 33 0.159239 4 C s + 84 0.153746 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774483D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243934 13 O py 20 -0.171327 3 C s + 116 0.153525 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373503D-01 + MO Center= -4.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215832 7 C px 85 -0.204231 10 O py + 48 -0.161875 6 C px 92 0.155858 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044959D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187218 13 O py 58 -0.180760 7 C py + 85 -0.181640 10 O py 94 0.165552 11 C py + 101 0.153231 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343377D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.205107 11 C py 85 -0.197069 10 O py + 13 -0.170225 2 C py 22 0.167377 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187300D-01 + MO Center= -7.8D-01, -3.2D-01, 3.5D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.270019 8 O s 84 0.238522 10 O px + 111 -0.185798 13 O px 66 -0.166801 8 O px + 67 -0.155409 8 O py 88 0.152950 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.994924D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243747 9 O py 103 0.226298 12 C py + 78 -0.210232 9 O s 77 -0.203800 9 O pz + 41 0.183045 5 C pz 101 0.177654 12 C s + 105 0.173619 12 C s 42 -0.166365 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938129D-01 + MO Center= 2.4D-01, 7.6D-01, 3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287512 13 O pz 103 -0.185543 12 C py + 117 0.186128 13 O pz 78 -0.181287 9 O s + 77 -0.179256 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749471D-01 + MO Center= -1.9D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200843 10 O px 57 0.178698 7 C px + 111 0.157093 13 O px 67 -0.153284 8 O py + 69 0.153041 8 O s 22 0.150847 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682681D-01 + MO Center= 2.8D-01, -5.4D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209271 8 O px 111 -0.171703 13 O px + 31 0.170823 4 C py 30 -0.162911 4 C px + 22 0.158714 3 C py 51 -0.155647 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.479217D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397169 10 O pz 90 0.277145 10 O pz + 95 0.269964 11 C pz 68 0.226186 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360857D-01 + MO Center= 2.5D-01, 6.6D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207856 1 C px 12 0.206865 2 C px + 39 0.169163 5 C px 57 -0.151429 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258439D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244627 1 C py 13 0.200004 2 C py + 12 0.190085 2 C px 49 -0.186677 6 C py + 122 0.181026 16 H s 120 -0.156234 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913616D-01 + MO Center= -9.0D-01, -6.1D-02, -6.3D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287520 10 O px 66 0.263504 8 O px + 88 0.185262 10 O px 93 -0.184337 11 C px + 70 0.169012 8 O px 85 0.166480 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854350D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297127 9 O pz 41 0.269039 5 C pz + 113 0.254647 13 O pz 104 -0.216427 12 C pz + 117 0.190980 13 O pz 81 0.179679 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767342D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266581 5 C py 41 0.236878 5 C pz + 130 0.235882 20 H s 22 -0.174185 3 C py + 131 0.171268 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619864D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301877 13 O px 39 -0.281403 5 C px + 115 0.217062 13 O px 21 -0.197319 3 C px + 30 0.183905 4 C px 43 -0.172220 5 C px + 3 0.163497 1 C px 128 0.164284 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386643D-01 + MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221414 4 C py 22 -0.205633 3 C py + 4 0.189532 1 C py 13 -0.187111 2 C py + 124 0.163484 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224035D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226597 9 O px 30 -0.205749 4 C px + 57 -0.203230 7 C px 3 -0.190211 1 C px + 21 0.188964 3 C px 12 0.162710 2 C px + 79 0.160199 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195555D-01 + MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217587 13 O pz 86 0.197894 10 O pz + 5 -0.180201 1 C pz 117 0.173767 13 O pz + 32 -0.169348 4 C pz 90 0.161198 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873220D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391750 8 O pz 86 -0.314083 10 O pz + 72 0.300150 8 O pz 90 -0.275137 10 O pz + 111 -0.174385 13 O px 95 0.154525 11 C pz + 75 0.150223 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716351D-01 + MO Center= -5.9D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.312289 9 O px 111 -0.309646 13 O px + 67 -0.297001 8 O py 115 -0.263833 13 O px + 79 0.240984 9 O px 71 -0.213949 8 O py + 86 0.194508 10 O pz 51 -0.173070 6 C s + 90 0.165473 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640515D-01 + MO Center= -1.3D+00, -3.3D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.355998 8 O py 66 -0.271509 8 O px + 71 0.256802 8 O py 52 -0.243236 6 C px + 75 0.219818 9 O px 85 0.187072 10 O py + 89 0.187748 10 O py 70 -0.184905 8 O px + 48 -0.174222 6 C px 76 -0.171473 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544123D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.525045 9 O py 80 0.379318 9 O py + 114 0.186236 13 O s 117 0.180954 13 O pz + 113 0.175404 13 O pz 40 0.157765 5 C py + 42 -0.152350 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656960D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321835 6 C pz 54 0.289231 6 C pz + 32 -0.283376 4 C pz 36 -0.234323 4 C pz + 14 -0.214381 2 C pz 5 0.184512 1 C pz + 18 -0.176518 2 C pz 68 -0.170623 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536156D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295819 3 C pz 59 -0.294457 7 C pz + 27 0.252625 3 C pz 14 -0.240928 2 C pz + 5 0.228005 1 C pz 63 -0.216644 7 C pz + 18 -0.207632 2 C pz 9 0.192443 1 C pz + 113 0.152592 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.434778D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426153 4 C pz 54 0.377562 6 C pz + 9 -0.311708 1 C pz 63 -0.279658 7 C pz + 99 0.266579 11 C pz 32 0.263955 4 C pz + 72 -0.264709 8 O pz 95 0.264310 11 C pz + 50 0.217295 6 C pz 68 -0.213510 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277664D-01 + MO Center= 8.0D-01, -1.4D+00, -5.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501211 1 C pz 18 0.488149 2 C pz + 27 -0.476204 3 C pz 63 -0.456275 7 C pz + 59 -0.302761 7 C pz 5 0.271364 1 C pz + 14 0.263618 2 C pz 23 -0.253276 3 C pz + 105 0.150964 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698615D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575325 12 C px 129 0.551867 19 H s + 102 0.482913 12 C px 133 -0.475305 21 H s + 79 -0.449068 9 O px 75 -0.335250 9 O px + 43 0.311721 5 C px 61 -0.283373 7 C px + 15 0.266896 2 C s 51 -0.249491 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116861D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380229 14 H s 87 -0.852536 10 O s + 42 -0.665361 5 C s 129 0.543059 19 H s + 96 0.494896 11 C s 52 0.473555 6 C px + 88 0.449668 10 O px 60 -0.438208 7 C s + 133 0.370600 21 H s 33 -0.333294 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.201025D-01 + MO Center= -4.8D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594672 11 C pz 36 -0.527833 4 C pz + 95 0.428052 11 C pz 27 0.394863 3 C pz + 18 0.368450 2 C pz 72 -0.364811 8 O pz + 54 -0.332668 6 C pz 68 -0.249080 8 O pz + 32 -0.224462 4 C pz 90 -0.214233 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333271D-01 + MO Center= 1.6D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198903 18 H s 33 -1.003926 4 C s + 125 0.964726 17 H s 123 0.911779 16 H s + 24 -0.833510 3 C s 15 -0.603683 2 C s + 42 0.600513 5 C s 121 0.548186 15 H s + 34 -0.497394 4 C px 6 -0.464623 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568782D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360953 5 C s 133 -1.361280 21 H s + 131 -0.993782 20 H s 129 -0.915808 19 H s + 119 0.584108 14 H s 105 -0.511478 12 C s + 123 -0.463617 16 H s 44 0.366906 5 C py + 16 0.336968 2 C px 114 0.325485 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852979D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.388865 17 H s 123 -1.364037 16 H s + 24 -1.300061 3 C s 15 0.875085 2 C s + 131 0.870732 20 H s 121 0.855955 15 H s + 26 0.659007 3 C py 16 0.620325 2 C px + 17 0.547828 2 C py 7 0.526029 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954879D-01 + MO Center= 5.8D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.413204 20 H s 45 -1.023096 5 C pz + 127 0.860093 18 H s 33 -0.807480 4 C s + 121 -0.793776 15 H s 129 -0.795735 19 H s + 133 -0.720284 21 H s 6 0.714229 1 C s + 123 0.592846 16 H s 24 0.542971 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139888D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914148 18 H s 123 -1.615706 16 H s + 6 1.434513 1 C s 34 -1.346608 4 C px + 16 1.217315 2 C px 33 -0.869493 4 C s + 60 0.715154 7 C s 131 -0.598940 20 H s + 35 0.591757 4 C py 121 -0.587807 15 H s + + Vector 58 Occ=0.000000D+00 E= 3.202091D-01 + MO Center= 3.6D-01, 1.2D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.371035 17 H s 26 1.194592 3 C py + 121 -1.133025 15 H s 43 -0.997530 5 C px + 129 -1.000274 19 H s 133 0.955179 21 H s + 7 -0.871411 1 C px 16 -0.838964 2 C px + 62 0.843060 7 C py 15 0.786061 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308359D-01 + MO Center= 4.0D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.395803 15 H s 129 -1.329292 19 H s + 43 -1.124847 5 C px 125 -1.121193 17 H s + 133 1.077220 21 H s 26 -1.048223 3 C py + 7 1.017285 1 C px 60 0.744823 7 C s + 51 -0.695810 6 C s 52 -0.695508 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512167D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715532 12 C s 44 1.073405 5 C py + 15 -0.902267 2 C s 114 -0.870991 13 O s + 121 0.800257 15 H s 131 -0.601093 20 H s + 8 0.523972 1 C py 35 0.521351 4 C py + 9 -0.504055 1 C pz 60 0.499345 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718270D-01 + MO Center= 3.8D-01, -9.6D-01, -2.8D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.663792 7 C py 121 0.663000 15 H s + 8 0.654328 1 C py 54 -0.636607 6 C pz + 114 -0.604795 13 O s 24 0.597605 3 C s + 15 -0.571069 2 C s 35 0.530286 4 C py + 96 -0.497577 11 C s 18 -0.458711 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061756D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.215347 12 C s 42 -1.994630 5 C s + 44 1.629960 5 C py 107 1.486501 12 C py + 45 -1.016458 5 C pz 33 -0.693462 4 C s + 108 -0.686611 12 C pz 96 0.674927 11 C s + 17 -0.528551 2 C py 16 0.427018 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211779D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.867619 7 C s 33 -1.772311 4 C s + 24 1.662717 3 C s 26 1.270400 3 C py + 34 1.141541 4 C px 96 1.091921 11 C s + 51 -1.026026 6 C s 69 -1.006627 8 O s + 15 -0.992063 2 C s 17 -0.950791 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292588D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.130123 11 C s 6 1.576977 1 C s + 60 -1.352088 7 C s 52 1.100171 6 C px + 25 0.881625 3 C px 33 -0.847762 4 C s + 87 -0.762298 10 O s 89 0.757427 10 O py + 62 0.732778 7 C py 15 0.699253 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576187D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.850040 11 C s 33 1.704936 4 C s + 6 -1.498051 1 C s 69 -1.323572 8 O s + 25 -1.299491 3 C px 97 -1.035728 11 C px + 34 -1.028259 4 C px 17 0.897703 2 C py + 53 -0.866421 6 C py 78 -0.833102 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849931D-01 + MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.701722 7 C s 78 -1.677865 9 O s + 108 1.643629 12 C pz 96 -1.204847 11 C s + 33 -1.104137 4 C s 105 1.070350 12 C s + 42 1.042066 5 C s 107 -1.038921 12 C py + 8 -0.962317 1 C py 53 -0.869878 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.986048D-01 + MO Center= 8.8D-01, -1.7D+00, -6.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.700797 2 C s 35 -2.030372 4 C py + 24 -1.838141 3 C s 6 1.558887 1 C s + 97 -1.477170 11 C px 52 -1.352696 6 C px + 17 -1.278852 2 C py 7 1.261593 1 C px + 33 -1.075034 4 C s 69 -1.005857 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988476D-01 + MO Center= 2.9D-01, -1.6D-02, 2.3D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.947441 3 C s 53 1.790442 6 C py + 8 1.756396 1 C py 60 -1.619428 7 C s + 108 1.603422 12 C pz 78 -1.250196 9 O s + 114 1.202455 13 O s 51 -1.039715 6 C s + 7 -0.989687 1 C px 34 0.842019 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388649D-01 + MO Center= 2.9D-01, 2.3D-01, -3.2D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.596184 7 C s 51 2.257312 6 C s + 17 -1.560346 2 C py 108 1.427640 12 C pz + 98 1.383299 11 C py 6 -1.327398 1 C s + 8 -1.136376 1 C py 116 1.141323 13 O py + 53 -1.077967 6 C py 107 1.053880 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 10 0 5130 5130 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.69e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.01984565 y = -0.01447306 z = 0.09047722 + + moments of inertia (a.u.) + ------------------ + 2437.666908657915 72.123335064721 53.423865852956 + 72.123335064721 1555.701016988250 -51.634953671621 + 53.423865852956 -51.634953671621 3616.364177983390 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.778372 0.000000 1.932175 + 1 0 1 0 0.243357 0.000000 1.265241 + 1 0 0 1 -0.908912 0.000000 6.661579 + + 2 2 0 0 -53.233774 0.000000 735.522781 + 2 1 1 0 -7.292752 0.000000 -50.354010 + 2 1 0 1 0.054942 0.000000 -31.093631 + 2 0 2 0 -44.773894 0.000000 1259.629403 + 2 0 1 1 -3.506729 0.000000 13.917620 + 2 0 0 2 -62.368909 0.000000 99.529624 + + + Parallel integral file used 514 records with 0 large values + + Line search: + step= 1.00 grad=-2.5D-06 hess= 7.7D-07 energy= -644.675706 mode=downhill + new step= 1.59 predicted energy= -644.675706 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32795445 -2.30193255 0.18440164 + 2 C 6.0000 1.97007242 -0.86403042 -0.34483661 + 3 C 6.0000 0.88994778 -2.95227857 0.14390469 + 4 C 6.0000 2.04307474 -2.22850698 -0.12504981 + 5 C 6.0000 0.43414446 3.44798210 -0.29892291 + 6 C 6.0000 -0.42466216 -0.92757053 -0.04062013 + 7 C 6.0000 0.74769089 -0.21995450 -0.29941734 + 8 O 8.0000 -2.78025265 -1.00955642 0.26220807 + 9 O 8.0000 0.47060980 1.86750247 1.52365792 + 10 O 8.0000 -1.88598015 0.96467300 -0.23986545 + 11 C 6.0000 -1.78450514 -0.35682290 0.01535256 + 12 C 6.0000 0.53748802 2.11144812 0.34538019 + 13 O 8.0000 0.75802228 1.13811028 -0.59250718 + 14 H 1.0000 -2.78538483 1.27686588 -0.17462283 + 15 H 1.0000 -1.22935462 -2.84270500 0.38711801 + 16 H 1.0000 2.84558988 -0.28514918 -0.55556785 + 17 H 1.0000 0.93979851 -4.00837002 0.31832747 + 18 H 1.0000 2.99467980 -2.72146264 -0.16166870 + 19 H 1.0000 -0.40665398 3.44834917 -0.97895070 + 20 H 1.0000 0.30302416 4.20681775 0.45517144 + 21 H 1.0000 1.32621334 3.65081983 -0.87640826 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7104366458 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8876204709 1.2491146861 6.6565582267 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1658.8s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1658.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6757026381 4.06D-03 5.07D-04 710.7 + 2 -644.6757060944 3.63D-04 6.89D-05 713.5 + 3 -644.6757061002 3.34D-06 1.27D-06 714.9 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706100225 + One-electron energy = -2442.205847150934 + Two-electron energy = 1010.819704404887 + Nuclear repulsion energy = 786.710436645822 + + Time for solution = 13.9s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5704 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2776 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3826 + 18 -1.1916 + 19 -1.0733 + 20 -1.0647 + 21 -1.0222 + 22 -0.9259 + 23 -0.8775 + 24 -0.8374 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6750 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5855 + 37 -0.5768 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0743 + 49 0.1278 + 50 0.1698 + 51 0.2118 + 52 0.2201 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498326D+00 + MO Center= -1.4D+00, 5.1D-01, -1.1D-03, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.325264 10 O s 83 0.287813 10 O s + 114 0.227782 13 O s 92 0.207073 11 C s + 65 0.201537 8 O s 69 0.196387 8 O s + 110 0.177356 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487638D+00 + MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337788 13 O s 110 0.280691 13 O s + 78 0.213874 9 O s 74 0.207343 9 O s + 101 0.200024 12 C s 87 -0.197355 10 O s + 83 -0.173088 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391634D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371829 9 O s 114 0.372619 13 O s + 74 -0.353158 9 O s 110 0.272133 13 O s + 104 -0.212252 12 C pz 73 0.161675 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382646D+00 + MO Center= -2.3D+00, -1.6D-01, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395896 8 O s 87 -0.380490 10 O s + 65 0.344831 8 O s 83 -0.300707 10 O s + 94 -0.179618 11 C py 64 -0.160047 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191607D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202107 6 C s 2 0.183003 1 C s + 56 0.176293 7 C s 11 0.170793 2 C s + 29 0.170446 4 C s 20 0.169230 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236681 4 C s 47 0.237017 6 C s + 33 -0.159318 4 C s 20 -0.157302 3 C s + 51 0.155325 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064656D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200493 1 C s 11 -0.187825 2 C s + 38 0.181605 5 C s 42 0.174584 5 C s + 56 -0.162635 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022219D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269200 5 C s 42 0.267796 5 C s + 20 -0.171993 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258932D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218662 11 C s 29 0.188600 4 C s + 85 -0.161396 10 O py 33 0.159203 4 C s + 84 0.153951 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774619D-01 + MO Center= 5.6D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243970 13 O py 20 -0.171335 3 C s + 116 0.153555 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373862D-01 + MO Center= -4.8D-02, -5.8D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215878 7 C px 85 -0.204113 10 O py + 48 -0.161784 6 C px 92 0.155755 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.045072D-01 + MO Center= 1.3D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187178 13 O py 58 -0.180778 7 C py + 85 -0.181508 10 O py 94 0.165511 11 C py + 101 0.153225 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343346D-01 + MO Center= -2.8D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.205040 11 C py 85 -0.196834 10 O py + 13 -0.170279 2 C py 22 0.167305 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187073D-01 + MO Center= -7.8D-01, -3.2D-01, 3.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269955 8 O s 84 0.238358 10 O px + 111 -0.185714 13 O px 66 -0.166561 8 O px + 67 -0.155489 8 O py 88 0.152791 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995128D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244044 9 O py 103 0.226577 12 C py + 78 -0.209820 9 O s 77 -0.203299 9 O pz + 41 0.183055 5 C pz 101 0.177531 12 C s + 105 0.173656 12 C s 42 -0.166565 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938311D-01 + MO Center= 2.4D-01, 7.6D-01, 3.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287314 13 O pz 103 -0.185282 12 C py + 117 0.186026 13 O pz 78 -0.181656 9 O s + 77 -0.179650 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749653D-01 + MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200896 10 O px 57 0.178590 7 C px + 111 0.157145 13 O px 67 -0.153270 8 O py + 69 0.153102 8 O s 22 0.150832 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682718D-01 + MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209022 8 O px 111 -0.171727 13 O px + 31 0.170814 4 C py 30 -0.163170 4 C px + 22 0.158703 3 C py 51 -0.155662 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.478999D-01 + MO Center= -1.6D+00, 2.2D-01, -2.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397215 10 O pz 90 0.277181 10 O pz + 95 0.269870 11 C pz 68 0.226075 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360854D-01 + MO Center= 2.5D-01, 6.8D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207847 1 C px 12 0.206875 2 C px + 39 0.169315 5 C px 57 -0.151484 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258443D-01 + MO Center= 6.4D-01, -6.3D-01, -5.5D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244653 1 C py 13 0.200029 2 C py + 12 0.189997 2 C px 49 -0.186663 6 C py + 122 0.181024 16 H s 120 -0.156234 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913662D-01 + MO Center= -9.1D-01, -6.4D-02, -6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287382 10 O px 66 0.263678 8 O px + 88 0.185080 10 O px 93 -0.184499 11 C px + 70 0.169133 8 O px 85 0.166629 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854589D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.297035 9 O pz 41 0.269401 5 C pz + 113 0.254431 13 O pz 104 -0.216299 12 C pz + 117 0.190814 13 O pz 81 0.179616 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767805D-01 + MO Center= 2.9D-01, 1.8D+00, -7.5D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266579 5 C py 41 0.236539 5 C pz + 130 0.235696 20 H s 22 -0.174242 3 C py + 131 0.171109 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619725D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301811 13 O px 39 -0.281476 5 C px + 115 0.217022 13 O px 21 -0.197269 3 C px + 30 0.183854 4 C px 43 -0.172260 5 C px + 128 0.164296 19 H s 3 0.163407 1 C px + + Vector 39 Occ=2.000000D+00 E=-5.386732D-01 + MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221434 4 C py 22 -0.205648 3 C py + 4 0.189598 1 C py 13 -0.187084 2 C py + 124 0.163537 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.224155D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226623 9 O px 30 -0.205769 4 C px + 57 -0.203191 7 C px 3 -0.190226 1 C px + 21 0.188878 3 C px 12 0.162612 2 C px + 79 0.160214 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195557D-01 + MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217561 13 O pz 86 0.197723 10 O pz + 5 -0.180267 1 C pz 117 0.173756 13 O pz + 32 -0.169426 4 C pz 90 0.161061 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872715D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391826 8 O pz 86 -0.314023 10 O pz + 72 0.300218 8 O pz 90 -0.275089 10 O pz + 111 -0.174392 13 O px 95 0.154513 11 C pz + 75 0.150225 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716340D-01 + MO Center= -5.8D-01, 4.8D-01, 3.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.312577 9 O px 111 -0.309918 13 O px + 67 -0.296604 8 O py 115 -0.264098 13 O px + 79 0.241210 9 O px 71 -0.213666 8 O py + 86 0.194551 10 O pz 51 -0.172841 6 C s + 90 0.165517 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640464D-01 + MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356169 8 O py 66 -0.271734 8 O px + 71 0.256924 8 O py 52 -0.243282 6 C px + 75 0.219269 9 O px 85 0.187121 10 O py + 89 0.187789 10 O py 70 -0.185060 8 O px + 48 -0.174178 6 C px 76 -0.172035 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544374D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.524859 9 O py 80 0.379169 9 O py + 114 0.186161 13 O s 117 0.180966 13 O pz + 113 0.175450 13 O pz 40 0.157726 5 C py + 42 -0.152273 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656974D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321857 6 C pz 54 0.289215 6 C pz + 32 -0.283373 4 C pz 36 -0.234309 4 C pz + 14 -0.214311 2 C pz 5 0.184443 1 C pz + 18 -0.176462 2 C pz 68 -0.170626 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536204D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295799 3 C pz 59 -0.294452 7 C pz + 27 0.252611 3 C pz 14 -0.240957 2 C pz + 5 0.228047 1 C pz 63 -0.216619 7 C pz + 18 -0.207669 2 C pz 9 0.192455 1 C pz + 113 0.152567 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.433900D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426097 4 C pz 54 0.377493 6 C pz + 9 -0.311619 1 C pz 63 -0.279749 7 C pz + 99 0.266589 11 C pz 32 0.263925 4 C pz + 72 -0.264644 8 O pz 95 0.264313 11 C pz + 50 0.217283 6 C pz 68 -0.213476 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277639D-01 + MO Center= 8.0D-01, -1.4D+00, -5.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501136 1 C pz 18 0.488146 2 C pz + 27 -0.476082 3 C pz 63 -0.456177 7 C pz + 59 -0.302722 7 C pz 5 0.271359 1 C pz + 14 0.263624 2 C pz 23 -0.253231 3 C pz + 105 0.151133 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698296D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575424 12 C px 129 0.552096 19 H s + 102 0.482891 12 C px 133 -0.474971 21 H s + 79 -0.449110 9 O px 75 -0.335270 9 O px + 43 0.311658 5 C px 61 -0.283315 7 C px + 15 0.266953 2 C s 51 -0.249367 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.118022D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.379370 14 H s 87 -0.852330 10 O s + 42 -0.665973 5 C s 129 0.543005 19 H s + 96 0.495252 11 C s 52 0.473422 6 C px + 88 0.449199 10 O px 60 -0.438708 7 C s + 133 0.371631 21 H s 33 -0.334944 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200875D-01 + MO Center= -4.8D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594370 11 C pz 36 -0.527803 4 C pz + 95 0.427965 11 C pz 27 0.394991 3 C pz + 18 0.368107 2 C pz 72 -0.364646 8 O pz + 54 -0.332565 6 C pz 68 -0.248982 8 O pz + 32 -0.224453 4 C pz 90 -0.214052 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333334D-01 + MO Center= 1.5D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198438 18 H s 33 -1.003332 4 C s + 125 0.964016 17 H s 123 0.911340 16 H s + 24 -0.833030 3 C s 15 -0.603761 2 C s + 42 0.602399 5 C s 121 0.547622 15 H s + 34 -0.497343 4 C px 6 -0.464505 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568399D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.360131 5 C s 133 -1.360981 21 H s + 131 -0.992815 20 H s 129 -0.915961 19 H s + 119 0.585405 14 H s 105 -0.511434 12 C s + 123 -0.464354 16 H s 44 0.366338 5 C py + 16 0.337338 2 C px 114 0.325296 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852906D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.388569 17 H s 123 -1.363553 16 H s + 24 -1.299667 3 C s 15 0.874500 2 C s + 131 0.872803 20 H s 121 0.854817 15 H s + 26 0.658763 3 C py 16 0.620286 2 C px + 17 0.547512 2 C py 7 0.525309 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954769D-01 + MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412627 20 H s 45 -1.022580 5 C pz + 127 0.860543 18 H s 33 -0.808293 4 C s + 121 -0.794717 15 H s 129 -0.795266 19 H s + 133 -0.719555 21 H s 6 0.714839 1 C s + 123 0.594276 16 H s 24 0.544505 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139860D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914034 18 H s 123 -1.614700 16 H s + 6 1.434558 1 C s 34 -1.346492 4 C px + 16 1.216377 2 C px 33 -0.869582 4 C s + 60 0.714497 7 C s 131 -0.599727 20 H s + 35 0.591508 4 C py 121 -0.588548 15 H s + + Vector 58 Occ=0.000000D+00 E= 3.201851D-01 + MO Center= 3.6D-01, 1.3D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.368801 17 H s 26 1.192277 3 C py + 121 -1.129807 15 H s 43 -0.999382 5 C px + 129 -1.002929 19 H s 133 0.957317 21 H s + 7 -0.868893 1 C px 62 0.841662 7 C py + 16 -0.837338 2 C px 15 0.785913 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308237D-01 + MO Center= 4.2D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.397369 15 H s 129 -1.326804 19 H s + 43 -1.122897 5 C px 125 -1.123547 17 H s + 133 1.075741 21 H s 26 -1.050548 3 C py + 7 1.018674 1 C px 60 0.746314 7 C s + 51 -0.697239 6 C s 52 -0.696440 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512103D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.715479 12 C s 44 1.073180 5 C py + 15 -0.902782 2 C s 114 -0.870484 13 O s + 121 0.802100 15 H s 131 -0.600917 20 H s + 8 0.524401 1 C py 35 0.521332 4 C py + 9 -0.504772 1 C pz 60 0.500475 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.718357D-01 + MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.664479 7 C py 121 0.663168 15 H s + 8 0.654746 1 C py 54 -0.636266 6 C pz + 114 -0.605238 13 O s 24 0.596808 3 C s + 15 -0.570447 2 C s 35 0.530163 4 C py + 96 -0.498554 11 C s 18 -0.458711 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061426D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.215611 12 C s 42 -1.993629 5 C s + 44 1.629791 5 C py 107 1.486363 12 C py + 45 -1.016407 5 C pz 33 -0.692844 4 C s + 108 -0.684976 12 C pz 96 0.676902 11 C s + 17 -0.527878 2 C py 16 0.426627 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211569D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.871995 7 C s 33 -1.770329 4 C s + 24 1.662906 3 C s 26 1.271439 3 C py + 34 1.140746 4 C px 96 1.085762 11 C s + 51 -1.025384 6 C s 69 -1.005776 8 O s + 15 -0.993503 2 C s 17 -0.949976 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292758D-01 + MO Center= -7.7D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.132274 11 C s 6 1.578288 1 C s + 60 -1.346667 7 C s 52 1.099053 6 C px + 25 0.883402 3 C px 33 -0.852797 4 C s + 87 -0.762041 10 O s 89 0.757581 10 O py + 62 0.730933 7 C py 15 0.696002 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576092D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.849516 11 C s 33 1.705098 4 C s + 6 -1.498234 1 C s 69 -1.322703 8 O s + 25 -1.299213 3 C px 97 -1.034805 11 C px + 34 -1.027965 4 C px 17 0.898364 2 C py + 53 -0.866852 6 C py 78 -0.834114 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.850070D-01 + MO Center= 1.7D-01, 6.8D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.698704 7 C s 78 -1.680793 9 O s + 108 1.647498 12 C pz 96 -1.206165 11 C s + 33 -1.103080 4 C s 105 1.071024 12 C s + 42 1.042566 5 C s 107 -1.038268 12 C py + 8 -0.958974 1 C py 16 0.864837 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.986184D-01 + MO Center= 9.4D-01, -1.7D+00, -6.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.683178 2 C s 35 -2.059259 4 C py + 24 -1.973056 3 C s 6 1.506928 1 C s + 97 -1.426418 11 C px 52 -1.340662 6 C px + 7 1.329213 1 C px 17 -1.331699 2 C py + 33 -1.090954 4 C s 69 -0.979351 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988221D-01 + MO Center= 2.2D-01, 5.1D-03, 2.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.853348 6 C py 8 1.804121 1 C py + 24 1.811684 3 C s 60 -1.618296 7 C s + 108 1.599679 12 C pz 78 -1.249528 9 O s + 114 1.184271 13 O s 51 -1.070185 6 C s + 7 -0.898468 1 C px 34 0.823479 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388390D-01 + MO Center= 2.9D-01, 2.2D-01, -3.5D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.595864 7 C s 51 2.259137 6 C s + 17 -1.561250 2 C py 108 1.426010 12 C pz + 98 1.382762 11 C py 6 -1.327186 1 C s + 8 -1.136742 1 C py 116 1.141184 13 O py + 53 -1.077984 6 C py 107 1.053567 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 10 0 5130 5130 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.69e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02037736 y = -0.01466194 z = 0.09041615 + + moments of inertia (a.u.) + ------------------ + 2437.543734193381 71.632989362367 53.535877687874 + 71.632989362367 1556.191234751910 -51.536151569744 + 53.535877687874 -51.536151569744 3616.636855768344 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.780157 0.000000 1.887620 + 1 0 1 0 0.244298 0.000000 1.249115 + 1 0 0 1 -0.909033 0.000000 6.656558 + + 2 2 0 0 -53.233340 0.000000 735.758830 + 2 1 1 0 -7.286696 0.000000 -50.071934 + 2 1 0 1 0.061088 0.000000 -31.153195 + 2 0 2 0 -44.772414 0.000000 1259.540611 + 2 0 1 1 -3.503996 0.000000 13.862603 + 2 0 0 2 -62.368989 0.000000 99.553543 + + + Parallel integral file used 514 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619744 -4.350022 0.348469 0.000015 -0.000033 0.000155 + 2 C 3.722897 -1.632781 -0.651647 -0.000036 0.000003 -0.000005 + 3 C 1.681757 -5.578998 0.271940 0.000004 0.000049 -0.000021 + 4 C 3.860851 -4.211268 -0.236310 -0.000037 0.000020 -0.000039 + 5 C 0.820414 6.515741 -0.564882 -0.000034 0.000037 0.000033 + 6 C -0.802495 -1.752854 -0.076761 0.000026 0.000020 -0.000031 + 7 C 1.412931 -0.415654 -0.565817 0.000029 -0.000047 0.000017 + 8 O -5.253916 -1.907785 0.495501 -0.000176 -0.000020 0.000056 + 9 O 0.889324 3.529068 2.879296 0.000017 -0.000048 -0.000034 + 10 O -3.563986 1.822968 -0.453280 -0.000426 0.000083 0.000106 + 11 C -3.372226 -0.674298 0.029012 0.000048 0.000110 -0.000073 + 12 C 1.015705 3.990058 0.652674 0.000042 0.000020 -0.000014 + 13 O 1.432454 2.150717 -1.119676 0.000019 -0.000006 0.000065 + 14 H -5.263614 2.412927 -0.329989 0.000433 -0.000207 -0.000086 + 15 H -2.323143 -5.371934 0.731547 0.000024 0.000005 -0.000073 + 16 H 5.377385 -0.538854 -1.049871 0.000020 0.000003 0.000019 + 17 H 1.775962 -7.574721 0.601552 0.000004 -0.000001 -0.000006 + 18 H 5.659124 -5.142819 -0.305510 -0.000001 0.000004 -0.000016 + 19 H -0.768465 6.516435 -1.849949 0.000005 -0.000004 -0.000023 + 20 H 0.572633 7.949733 0.860149 0.000005 -0.000012 -0.000025 + 21 H 2.506180 6.899049 -1.656171 0.000018 0.000025 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.32 | + ---------------------------------------- + | WALL | 0.09 | 15.32 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -644.67570610 -1.7D-06 0.00048 0.00006 0.00310 0.01000 1726.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38126 -0.00003 + 2 Stretch 1 6 1.39601 0.00001 + 3 Stretch 1 15 1.07054 -0.00004 + 4 Stretch 2 4 1.38399 -0.00005 + 5 Stretch 2 7 1.38243 -0.00005 + 6 Stretch 2 16 1.07053 0.00001 + 7 Stretch 3 4 1.38776 -0.00003 + 8 Stretch 3 17 1.07156 -0.00000 + 9 Stretch 4 18 1.07233 -0.00000 + 10 Stretch 5 12 1.48732 0.00005 + 11 Stretch 5 19 1.08138 0.00001 + 12 Stretch 5 20 1.07781 -0.00003 + 13 Stretch 5 21 1.08186 0.00002 + 14 Stretch 6 7 1.39360 0.00007 + 15 Stretch 6 11 1.47582 0.00010 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21594 0.00017 + 18 Stretch 9 12 1.20512 -0.00002 + 19 Stretch 10 11 1.34973 -0.00013 + 20 Stretch 10 14 0.95428 -0.00048 + 21 Stretch 12 13 1.36955 -0.00004 + 22 Bend 1 3 4 119.52334 0.00002 + 23 Bend 1 3 17 120.01899 -0.00001 + 24 Bend 1 6 7 118.13458 -0.00005 + 25 Bend 1 6 11 116.00500 -0.00001 + 26 Bend 2 4 3 120.07498 0.00002 + 27 Bend 2 4 18 119.64390 -0.00001 + 28 Bend 2 7 6 120.88948 -0.00000 + 29 Bend 2 7 13 116.22503 -0.00006 + 30 Bend 3 1 6 121.32475 -0.00001 + 31 Bend 3 1 15 120.67310 0.00000 + 32 Bend 3 4 18 120.28099 -0.00001 + 33 Bend 4 2 7 120.04998 0.00001 + 34 Bend 4 2 16 121.41534 -0.00001 + 35 Bend 4 3 17 120.45764 -0.00001 + 36 Bend 5 12 9 126.98403 0.00002 + 37 Bend 5 12 13 110.68176 0.00002 + 38 Bend 6 1 15 118.00179 0.00001 + 39 Bend 6 7 13 122.80301 0.00006 + 40 Bend 6 11 8 123.68674 0.00005 + 41 Bend 6 11 10 116.15122 -0.00000 + 42 Bend 7 2 16 118.53432 -0.00000 + 43 Bend 7 6 11 125.86005 0.00005 + 44 Bend 7 13 12 123.30032 0.00002 + 45 Bend 8 11 10 120.15913 -0.00004 + 46 Bend 9 12 13 122.31916 -0.00004 + 47 Bend 11 10 14 112.22447 -0.00004 + 48 Bend 12 5 19 109.07142 0.00000 + 49 Bend 12 5 20 109.75740 0.00001 + 50 Bend 12 5 21 110.02463 0.00001 + 51 Bend 19 5 20 110.19095 0.00000 + 52 Bend 19 5 21 107.78132 -0.00001 + 53 Bend 20 5 21 109.98516 -0.00001 + 54 Torsion 1 3 4 2 0.27986 0.00001 + 55 Torsion 1 3 4 18 -179.85709 0.00000 + 56 Torsion 1 6 7 2 0.62441 0.00001 + 57 Torsion 1 6 7 13 177.19600 -0.00000 + 58 Torsion 1 6 11 8 1.22270 0.00001 + 59 Torsion 1 6 11 10 -178.15551 0.00002 + 60 Torsion 2 4 3 17 -179.79003 -0.00000 + 61 Torsion 2 7 6 11 -179.14446 0.00002 + 62 Torsion 2 7 13 12 -109.75215 0.00001 + 63 Torsion 3 1 6 7 -0.46995 -0.00002 + 64 Torsion 3 1 6 11 179.32163 -0.00003 + 65 Torsion 3 4 2 7 -0.12665 -0.00001 + 66 Torsion 3 4 2 16 -179.90200 -0.00001 + 67 Torsion 4 2 7 6 -0.33520 0.00000 + 68 Torsion 4 2 7 13 -177.12306 0.00001 + 69 Torsion 4 3 1 6 0.02441 0.00001 + 70 Torsion 4 3 1 15 179.80393 -0.00002 + 71 Torsion 5 12 13 7 -172.54514 0.00000 + 72 Torsion 6 1 3 17 -179.90600 0.00002 + 73 Torsion 6 7 2 16 179.44658 0.00000 + 74 Torsion 6 7 13 12 73.52739 0.00002 + 75 Torsion 6 11 10 14 -179.05514 -0.00003 + 76 Torsion 7 2 4 18 -179.99057 -0.00001 + 77 Torsion 7 6 1 15 179.74483 0.00002 + 78 Torsion 7 6 11 8 -179.00408 -0.00000 + 79 Torsion 7 6 11 10 1.61771 0.00001 + 80 Torsion 7 13 12 9 8.77452 -0.00000 + 81 Torsion 8 11 10 14 1.54325 -0.00002 + 82 Torsion 9 12 5 19 -119.80014 -0.00001 + 83 Torsion 9 12 5 20 1.01135 -0.00000 + 84 Torsion 9 12 5 21 122.17126 -0.00000 + 85 Torsion 11 6 1 15 -0.46359 0.00001 + 86 Torsion 11 6 7 13 -2.57287 0.00001 + 87 Torsion 13 7 2 16 2.65871 0.00001 + 88 Torsion 13 12 5 19 61.59599 -0.00001 + 89 Torsion 13 12 5 20 -177.59252 -0.00001 + 90 Torsion 13 12 5 21 -56.43261 -0.00001 + 91 Torsion 15 1 3 17 -0.12649 -0.00002 + 92 Torsion 16 2 4 18 0.23408 -0.00001 + 93 Torsion 17 3 4 18 0.07301 -0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1726.6s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1726.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12936 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6757042428 2.54D-03 2.61D-04 740.4 + 2 -644.6757064986 3.62D-04 6.88D-05 743.3 + 3 -644.6757065044 2.98D-06 7.78D-07 744.5 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706504433 + One-electron energy = -2442.244335896638 + Two-electron energy = 1010.839534631227 + Nuclear repulsion energy = 786.729094760979 + + Time for solution = 13.5s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5704 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3916 + 17 -1.3826 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8774 + 24 -0.8373 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5913 + 36 -0.5855 + 37 -0.5768 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4640 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0744 + 49 0.1278 + 50 0.1698 + 51 0.2117 + 52 0.2201 + 53 0.2333 + 54 0.2568 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498261D+00 + MO Center= -1.4D+00, 5.2D-01, -1.2D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324453 10 O s 83 0.287060 10 O s + 114 0.228830 13 O s 92 0.206756 11 C s + 65 0.201368 8 O s 69 0.196281 8 O s + 110 0.178215 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487594D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337124 13 O s 110 0.280166 13 O s + 78 0.213471 9 O s 74 0.206960 9 O s + 101 0.199652 12 C s 87 -0.198151 10 O s + 83 -0.173780 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391631D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371861 9 O s 114 0.372586 13 O s + 74 -0.353178 9 O s 110 0.272105 13 O s + 104 -0.212250 12 C pz 73 0.161685 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382635D+00 + MO Center= -2.3D+00, -1.6D-01, 4.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395633 8 O s 87 -0.380906 10 O s + 65 0.344594 8 O s 83 -0.301022 10 O s + 94 -0.179707 11 C py 64 -0.159938 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191592D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202139 6 C s 2 0.183008 1 C s + 56 0.176302 7 C s 11 0.170773 2 C s + 29 0.170424 4 C s 20 0.169218 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073273D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236651 4 C s 47 0.236915 6 C s + 33 -0.159308 4 C s 20 -0.157439 3 C s + 51 0.155261 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064641D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200518 1 C s 11 -0.187915 2 C s + 38 0.181578 5 C s 42 0.174552 5 C s + 56 -0.162504 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022212D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269155 5 C s 42 0.267753 5 C s + 20 -0.172025 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258345D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218608 11 C s 29 0.188646 4 C s + 85 -0.161232 10 O py 33 0.159243 4 C s + 84 0.153720 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774418D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243915 13 O py 20 -0.171294 3 C s + 116 0.153518 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373349D-01 + MO Center= -4.9D-02, -5.7D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215800 7 C px 85 -0.204127 10 O py + 48 -0.161979 6 C px 92 0.155912 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044836D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187128 13 O py 85 -0.181715 10 O py + 58 -0.180686 7 C py 94 0.165545 11 C py + 101 0.153208 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343303D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.205059 11 C py 85 -0.197034 10 O py + 13 -0.170234 2 C py 22 0.167344 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.186979D-01 + MO Center= -7.8D-01, -3.2D-01, 3.8D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269893 8 O s 84 0.238293 10 O px + 111 -0.185814 13 O px 66 -0.166640 8 O px + 67 -0.155420 8 O py 88 0.152794 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995068D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.244017 9 O py 103 0.226542 12 C py + 78 -0.209906 9 O s 77 -0.203391 9 O pz + 41 0.183100 5 C pz 101 0.177555 12 C s + 105 0.173659 12 C s 42 -0.166538 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938093D-01 + MO Center= 2.4D-01, 7.6D-01, 3.8D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287356 13 O pz 103 -0.185308 12 C py + 117 0.186054 13 O pz 78 -0.181659 9 O s + 77 -0.179631 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749447D-01 + MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200935 10 O px 57 0.178633 7 C px + 111 0.157054 13 O px 67 -0.153454 8 O py + 69 0.153150 8 O s 22 0.150893 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682714D-01 + MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209091 8 O px 111 -0.171727 13 O px + 31 0.170805 4 C py 30 -0.163096 4 C px + 22 0.158688 3 C py 51 -0.155631 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.478755D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397128 10 O pz 90 0.277115 10 O pz + 95 0.269897 11 C pz 68 0.226210 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360740D-01 + MO Center= 2.5D-01, 6.8D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207693 1 C px 12 0.206721 2 C px + 39 0.169360 5 C px 57 -0.151465 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258348D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244661 1 C py 13 0.199989 2 C py + 12 0.190165 2 C px 49 -0.186638 6 C py + 122 0.181092 16 H s 120 -0.156309 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913438D-01 + MO Center= -9.0D-01, -6.3D-02, -6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287352 10 O px 66 0.263440 8 O px + 88 0.185119 10 O px 93 -0.184237 11 C px + 70 0.168980 8 O px 85 0.166568 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854594D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296980 9 O pz 41 0.269480 5 C pz + 113 0.254362 13 O pz 104 -0.216259 12 C pz + 117 0.190765 13 O pz 81 0.179594 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767714D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266567 5 C py 41 0.236408 5 C pz + 130 0.235618 20 H s 22 -0.174249 3 C py + 131 0.171052 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619596D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301844 13 O px 39 -0.281415 5 C px + 115 0.217045 13 O px 21 -0.197324 3 C px + 30 0.183911 4 C px 43 -0.172226 5 C px + 3 0.163470 1 C px 128 0.164274 19 H s + + Vector 39 Occ=2.000000D+00 E=-5.386589D-01 + MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221428 4 C py 22 -0.205659 3 C py + 4 0.189640 1 C py 13 -0.187087 2 C py + 124 0.163534 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223894D-01 + MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226654 9 O px 30 -0.205719 4 C px + 57 -0.203184 7 C px 3 -0.190210 1 C px + 21 0.188926 3 C px 12 0.162626 2 C px + 79 0.160240 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195602D-01 + MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217496 13 O pz 86 0.197878 10 O pz + 5 -0.180263 1 C pz 117 0.173699 13 O pz + 32 -0.169414 4 C pz 90 0.161179 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.872897D-01 + MO Center= -1.5D+00, -1.5D-01, 9.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391707 8 O pz 86 -0.313944 10 O pz + 72 0.300126 8 O pz 90 -0.275016 10 O pz + 111 -0.174555 13 O px 95 0.154469 11 C pz + 75 0.150228 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716316D-01 + MO Center= -5.8D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.312463 9 O px 111 -0.309769 13 O px + 67 -0.296575 8 O py 115 -0.263966 13 O px + 79 0.241113 9 O px 71 -0.213644 8 O py + 86 0.194711 10 O pz 51 -0.172879 6 C s + 90 0.165632 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640377D-01 + MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356091 8 O py 66 -0.271772 8 O px + 71 0.256875 8 O py 52 -0.243134 6 C px + 75 0.219446 9 O px 85 0.187118 10 O py + 89 0.187791 10 O py 70 -0.185097 8 O px + 48 -0.174185 6 C px 76 -0.172013 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544290D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.524856 9 O py 80 0.379172 9 O py + 114 0.186170 13 O s 117 0.180944 13 O pz + 113 0.175408 13 O pz 40 0.157733 5 C py + 42 -0.152268 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656861D-01 + MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321904 6 C pz 54 0.289260 6 C pz + 32 -0.283434 4 C pz 36 -0.234365 4 C pz + 14 -0.214193 2 C pz 5 0.184305 1 C pz + 18 -0.176366 2 C pz 68 -0.170657 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536133D-01 + MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295770 3 C pz 59 -0.294408 7 C pz + 27 0.252594 3 C pz 14 -0.241082 2 C pz + 5 0.228174 1 C pz 63 -0.216607 7 C pz + 18 -0.207773 2 C pz 9 0.192545 1 C pz + 113 0.152525 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.435136D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426145 4 C pz 54 0.377556 6 C pz + 9 -0.311619 1 C pz 63 -0.279743 7 C pz + 99 0.266572 11 C pz 32 0.263957 4 C pz + 72 -0.264677 8 O pz 95 0.264308 11 C pz + 50 0.217298 6 C pz 68 -0.213495 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277647D-01 + MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501084 1 C pz 18 0.488115 2 C pz + 27 -0.476130 3 C pz 63 -0.456219 7 C pz + 59 -0.302757 7 C pz 5 0.271359 1 C pz + 14 0.263618 2 C pz 23 -0.253272 3 C pz + 105 0.151201 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698365D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575424 12 C px 129 0.552171 19 H s + 102 0.482894 12 C px 133 -0.474908 21 H s + 79 -0.449096 9 O px 75 -0.335253 9 O px + 43 0.311609 5 C px 61 -0.283456 7 C px + 15 0.266968 2 C s 51 -0.249333 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116992D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380350 14 H s 87 -0.852570 10 O s + 42 -0.664860 5 C s 129 0.542252 19 H s + 96 0.495103 11 C s 52 0.473780 6 C px + 88 0.449750 10 O px 60 -0.438571 7 C s + 133 0.370547 21 H s 33 -0.333468 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200986D-01 + MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594613 11 C pz 36 -0.527974 4 C pz + 95 0.428010 11 C pz 27 0.395065 3 C pz + 18 0.368406 2 C pz 72 -0.364739 8 O pz + 54 -0.332852 6 C pz 68 -0.249045 8 O pz + 32 -0.224528 4 C pz 90 -0.214204 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333349D-01 + MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198902 18 H s 33 -1.003886 4 C s + 125 0.964744 17 H s 123 0.911863 16 H s + 24 -0.833503 3 C s 15 -0.603813 2 C s + 42 0.600284 5 C s 121 0.548003 15 H s + 34 -0.497525 4 C px 6 -0.464634 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568389D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361226 5 C s 133 -1.361367 21 H s + 131 -0.993130 20 H s 129 -0.916844 19 H s + 119 0.583573 14 H s 105 -0.511516 12 C s + 123 -0.463907 16 H s 44 0.366459 5 C py + 16 0.337288 2 C px 114 0.325457 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852996D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.388629 17 H s 123 -1.363712 16 H s + 24 -1.299627 3 C s 15 0.874740 2 C s + 131 0.872522 20 H s 121 0.854742 15 H s + 26 0.658854 3 C py 16 0.620339 2 C px + 17 0.547520 2 C py 7 0.525276 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954824D-01 + MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412871 20 H s 45 -1.022694 5 C pz + 127 0.860634 18 H s 33 -0.808166 4 C s + 121 -0.794515 15 H s 129 -0.795306 19 H s + 133 -0.719718 21 H s 6 0.714688 1 C s + 123 0.594100 16 H s 24 0.544242 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139881D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914800 18 H s 123 -1.615752 16 H s + 6 1.434540 1 C s 34 -1.347351 4 C px + 16 1.217789 2 C px 33 -0.869347 4 C s + 60 0.715725 7 C s 131 -0.598525 20 H s + 35 0.592078 4 C py 51 -0.585229 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.201943D-01 + MO Center= 3.6D-01, 1.3D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.368689 17 H s 26 1.191903 3 C py + 121 -1.130973 15 H s 43 -0.999416 5 C px + 129 -1.002462 19 H s 133 0.957703 21 H s + 7 -0.869346 1 C px 62 0.841161 7 C py + 16 -0.835829 2 C px 15 0.786443 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308390D-01 + MO Center= 4.1D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.397242 15 H s 129 -1.327330 19 H s + 43 -1.123033 5 C px 125 -1.123072 17 H s + 133 1.075712 21 H s 26 -1.050067 3 C py + 7 1.018700 1 C px 60 0.745610 7 C s + 51 -0.696743 6 C s 52 -0.696000 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512437D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.716333 12 C s 44 1.073663 5 C py + 15 -0.902807 2 C s 114 -0.870877 13 O s + 121 0.801782 15 H s 131 -0.600982 20 H s + 8 0.524191 1 C py 35 0.521729 4 C py + 9 -0.504674 1 C pz 60 0.501206 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.717980D-01 + MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.664438 7 C py 121 0.663339 15 H s + 8 0.654756 1 C py 54 -0.635958 6 C pz + 114 -0.604890 13 O s 24 0.596434 3 C s + 15 -0.570564 2 C s 35 0.530278 4 C py + 96 -0.498917 11 C s 18 -0.458738 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061795D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.215957 12 C s 42 -1.994437 5 C s + 44 1.630097 5 C py 107 1.487058 12 C py + 45 -1.016994 5 C pz 33 -0.691326 4 C s + 108 -0.685090 12 C pz 96 0.674959 11 C s + 17 -0.527417 2 C py 16 0.425378 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211833D-01 + MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.868512 7 C s 33 -1.774468 4 C s + 24 1.662923 3 C s 26 1.270512 3 C py + 34 1.142445 4 C px 96 1.092057 11 C s + 51 -1.026465 6 C s 69 -1.005910 8 O s + 15 -0.992311 2 C s 17 -0.952052 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292473D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.129556 11 C s 6 1.576584 1 C s + 60 -1.353725 7 C s 52 1.100229 6 C px + 25 0.880758 3 C px 33 -0.846193 4 C s + 87 -0.762145 10 O s 89 0.757357 10 O py + 62 0.733180 7 C py 15 0.699602 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576171D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.849715 11 C s 33 1.704028 4 C s + 6 -1.497960 1 C s 69 -1.323626 8 O s + 25 -1.299424 3 C px 97 -1.035728 11 C px + 34 -1.027447 4 C px 17 0.897447 2 C py + 53 -0.865715 6 C py 78 -0.833584 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849969D-01 + MO Center= 1.7D-01, 6.8D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.699551 7 C s 78 -1.679438 9 O s + 108 1.645497 12 C pz 96 -1.204426 11 C s + 33 -1.104255 4 C s 105 1.070675 12 C s + 42 1.042662 5 C s 107 -1.039077 12 C py + 8 -0.960864 1 C py 16 0.864778 2 C px + + Vector 67 Occ=0.000000D+00 E= 4.986178D-01 + MO Center= 9.6D-01, -1.8D+00, -6.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.674215 2 C s 35 -2.065578 4 C py + 24 -2.011814 3 C s 6 1.490161 1 C s + 97 -1.411789 11 C px 7 1.348418 1 C px + 17 -1.346262 2 C py 52 -1.335490 6 C px + 33 -1.094007 4 C s 69 -0.972052 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988549D-01 + MO Center= 2.1D-01, 1.0D-02, 2.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.869975 6 C py 8 1.815784 1 C py + 24 1.767241 3 C s 60 -1.614111 7 C s + 108 1.600067 12 C pz 78 -1.251588 9 O s + 114 1.176695 13 O s 51 -1.077936 6 C s + 7 -0.867623 1 C px 34 0.817596 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388629D-01 + MO Center= 2.9D-01, 2.3D-01, -3.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.596254 7 C s 51 2.256511 6 C s + 17 -1.559967 2 C py 108 1.427201 12 C pz + 98 1.382778 11 C py 6 -1.327295 1 C s + 8 -1.136997 1 C py 116 1.141877 13 O py + 53 -1.079493 6 C py 107 1.053868 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 10 0 5130 5130 + data(b): 2.69e+08 5.24e+06 0.00e+00 2.69e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02025869 y = -0.01463449 z = 0.09029919 + + moments of inertia (a.u.) + ------------------ + 2437.531768223130 71.900526309090 53.636714746721 + 71.900526309090 1555.853338772549 -51.561085618963 + 53.636714746721 -51.561085618963 3616.392066012952 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 94.000000 + + 1 1 0 0 0.779523 0.000000 1.897521 + 1 0 1 0 0.244353 0.000000 1.251524 + 1 0 0 1 -0.908132 0.000000 6.647086 + + 2 2 0 0 -53.228282 0.000000 735.616917 + 2 1 1 0 -7.288532 0.000000 -50.217292 + 2 1 0 1 0.058980 0.000000 -31.202804 + 2 0 2 0 -44.773239 0.000000 1259.559781 + 2 0 1 1 -3.503022 0.000000 13.875268 + 2 0 0 2 -62.369475 0.000000 99.523031 + + + Parallel integral file used 514 records with 0 large values + + Line search: + step= 1.00 grad=-8.8D-07 hess= 4.7D-07 energy= -644.675707 mode=accept + new step= 1.00 predicted energy= -644.675707 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32799307 -2.30195446 0.18369161 + 2 C 6.0000 1.97027491 -0.86412276 -0.34458405 + 3 C 6.0000 0.88988182 -2.95241839 0.14363821 + 4 C 6.0000 2.04317651 -2.22863930 -0.12472658 + 5 C 6.0000 0.43383509 3.44782404 -0.29917856 + 6 C 6.0000 -0.42449664 -0.92754482 -0.04106506 + 7 C 6.0000 0.74787129 -0.21996448 -0.29959681 + 8 O 8.0000 -2.77970309 -1.00951831 0.26222707 + 9 O 8.0000 0.47020411 1.86749843 1.52347940 + 10 O 8.0000 -1.88563643 0.96512920 -0.23914242 + 11 C 6.0000 -1.78416684 -0.35660460 0.01540044 + 12 C 6.0000 0.53722166 2.11135942 0.34517882 + 13 O 8.0000 0.75806303 1.13808720 -0.59276228 + 14 H 1.0000 -2.78529757 1.27773823 -0.17300559 + 15 H 1.0000 -1.22949640 -2.84261430 0.38641455 + 16 H 1.0000 2.84585294 -0.28525675 -0.55501318 + 17 H 1.0000 0.93959895 -4.00851641 0.31805102 + 18 H 1.0000 2.99478231 -2.72163286 -0.16086789 + 19 H 1.0000 -0.40682020 3.44806338 -0.97935912 + 20 H 1.0000 0.30251513 4.20668244 0.45488399 + 21 H 1.0000 1.32594059 3.65063398 -0.87657934 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7290947610 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8975213070 1.2515236474 6.6470862185 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675706504433 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619817 -4.350063 0.347127 0.000010 0.000003 0.000091 + 2 C 3.723280 -1.632955 -0.651169 -0.000008 0.000004 -0.000004 + 3 C 1.681633 -5.579262 0.271437 0.000004 0.000007 -0.000006 + 4 C 3.861044 -4.211518 -0.235699 -0.000007 -0.000008 -0.000024 + 5 C 0.819829 6.515443 -0.565365 -0.000025 0.000020 0.000025 + 6 C -0.802182 -1.752806 -0.077602 -0.000001 0.000010 -0.000027 + 7 C 1.413272 -0.415673 -0.566156 -0.000014 -0.000010 0.000025 + 8 O -5.252877 -1.907713 0.495537 -0.000030 -0.000013 0.000034 + 9 O 0.888557 3.529060 2.878959 0.000000 -0.000029 0.000007 + 10 O -3.563336 1.823830 -0.451914 -0.000006 0.000002 0.000061 + 11 C -3.371586 -0.673885 0.029103 0.000033 0.000022 -0.000030 + 12 C 1.015202 3.989891 0.652293 0.000032 0.000008 -0.000024 + 13 O 1.432531 2.150673 -1.120158 -0.000007 0.000008 0.000003 + 14 H -5.263449 2.414575 -0.326933 -0.000008 -0.000012 -0.000052 + 15 H -2.323411 -5.371762 0.730218 0.000002 -0.000004 -0.000048 + 16 H 5.377882 -0.539057 -1.048823 0.000003 0.000000 0.000021 + 17 H 1.775585 -7.574998 0.601029 0.000004 -0.000001 -0.000005 + 18 H 5.659318 -5.143140 -0.303996 -0.000003 -0.000004 -0.000012 + 19 H -0.768779 6.515895 -1.850720 0.000019 -0.000006 -0.000022 + 20 H 0.571671 7.949477 0.859606 -0.000001 -0.000008 -0.000009 + 21 H 2.505664 6.898698 -1.656495 0.000003 0.000010 -0.000005 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 15.16 | + ---------------------------------------- + | WALL | 0.09 | 15.16 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -644.67570650 -4.0D-07 0.00004 0.00001 0.00071 0.00306 1776.7 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 -0.00000 + 2 Stretch 1 6 1.39600 0.00001 + 3 Stretch 1 15 1.07057 -0.00001 + 4 Stretch 2 4 1.38404 -0.00000 + 5 Stretch 2 7 1.38247 -0.00000 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38779 -0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07233 -0.00000 + 10 Stretch 5 12 1.48729 0.00002 + 11 Stretch 5 19 1.08136 -0.00000 + 12 Stretch 5 20 1.07783 -0.00001 + 13 Stretch 5 21 1.08184 0.00001 + 14 Stretch 6 7 1.39354 0.00000 + 15 Stretch 6 11 1.47576 0.00001 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21586 0.00004 + 18 Stretch 9 12 1.20514 0.00001 + 19 Stretch 10 11 1.34984 -0.00001 + 20 Stretch 10 14 0.95472 -0.00000 + 21 Stretch 12 13 1.36958 -0.00003 + 22 Bend 1 3 4 119.52015 0.00000 + 23 Bend 1 3 17 120.02049 0.00000 + 24 Bend 1 6 7 118.13916 -0.00001 + 25 Bend 1 6 11 116.00340 -0.00001 + 26 Bend 2 4 3 120.07431 0.00000 + 27 Bend 2 4 18 119.64624 -0.00000 + 28 Bend 2 7 6 120.88576 -0.00000 + 29 Bend 2 7 13 116.23730 -0.00002 + 30 Bend 3 1 6 121.32635 0.00000 + 31 Bend 3 1 15 120.67259 -0.00000 + 32 Bend 3 4 18 120.27931 -0.00000 + 33 Bend 4 2 7 120.05159 0.00001 + 34 Bend 4 2 16 121.41635 -0.00001 + 35 Bend 4 3 17 120.45933 -0.00000 + 36 Bend 5 12 9 126.98186 0.00001 + 37 Bend 5 12 13 110.67566 0.00000 + 38 Bend 6 1 15 118.00081 -0.00000 + 39 Bend 6 7 13 122.79456 0.00002 + 40 Bend 6 11 8 123.66923 -0.00000 + 41 Bend 6 11 10 116.15919 0.00001 + 42 Bend 7 2 16 118.53169 -0.00000 + 43 Bend 7 6 11 125.85714 0.00002 + 44 Bend 7 13 12 123.29337 0.00000 + 45 Bend 8 11 10 120.16873 -0.00001 + 46 Bend 9 12 13 122.32736 -0.00002 + 47 Bend 11 10 14 112.23406 -0.00000 + 48 Bend 12 5 19 109.07164 0.00000 + 49 Bend 12 5 20 109.75693 0.00000 + 50 Bend 12 5 21 110.02110 0.00000 + 51 Bend 19 5 20 110.19306 0.00000 + 52 Bend 19 5 21 107.77669 -0.00001 + 53 Bend 20 5 21 109.99133 -0.00000 + 54 Torsion 1 3 4 2 0.26873 0.00000 + 55 Torsion 1 3 4 18 -179.86560 0.00000 + 56 Torsion 1 6 7 2 0.60285 0.00000 + 57 Torsion 1 6 7 13 177.17704 -0.00000 + 58 Torsion 1 6 11 8 1.20986 0.00001 + 59 Torsion 1 6 11 10 -178.17540 0.00001 + 60 Torsion 2 4 3 17 -179.79391 -0.00000 + 61 Torsion 2 7 6 11 -179.19131 0.00001 + 62 Torsion 2 7 13 12 -109.74598 -0.00001 + 63 Torsion 3 1 6 7 -0.44824 -0.00001 + 64 Torsion 3 1 6 11 179.36613 -0.00001 + 65 Torsion 3 4 2 7 -0.11539 -0.00001 + 66 Torsion 3 4 2 16 -179.89233 -0.00000 + 67 Torsion 4 2 7 6 -0.32976 0.00001 + 68 Torsion 4 2 7 13 -177.11941 0.00001 + 69 Torsion 4 3 1 6 0.01876 0.00001 + 70 Torsion 4 3 1 15 179.83359 -0.00001 + 71 Torsion 5 12 13 7 -172.54709 -0.00000 + 72 Torsion 6 1 3 17 -179.91889 0.00001 + 73 Torsion 6 7 2 16 179.45357 0.00000 + 74 Torsion 6 7 13 12 73.53155 -0.00000 + 75 Torsion 6 11 10 14 -179.01666 -0.00003 + 76 Torsion 7 2 4 18 -179.98192 -0.00001 + 77 Torsion 7 6 1 15 179.73214 0.00001 + 78 Torsion 7 6 11 8 -178.99210 0.00000 + 79 Torsion 7 6 11 10 1.62264 0.00000 + 80 Torsion 7 13 12 9 8.77625 -0.00001 + 81 Torsion 8 11 10 14 1.57511 -0.00002 + 82 Torsion 9 12 5 19 -119.80389 -0.00001 + 83 Torsion 9 12 5 20 1.01004 0.00000 + 84 Torsion 9 12 5 21 122.17506 0.00000 + 85 Torsion 11 6 1 15 -0.45349 0.00001 + 86 Torsion 11 6 7 13 -2.61711 -0.00000 + 87 Torsion 13 7 2 16 2.66391 0.00001 + 88 Torsion 13 12 5 19 61.59597 -0.00001 + 89 Torsion 13 12 5 20 -177.59009 -0.00001 + 90 Torsion 13 12 5 21 -56.42507 -0.00001 + 91 Torsion 15 1 3 17 -0.10406 -0.00001 + 92 Torsion 16 2 4 18 0.24114 -0.00000 + 93 Torsion 17 3 4 18 0.07177 -0.00000 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + Forming initial guess at 1776.9s + + + Loading old vectors from job with title : + +aspirin + + + Starting SCF solution at 1776.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 12448 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.003D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -644.6757045717 2.05D-03 2.27D-04 769.8 + 2 -644.6757066020 3.63D-04 6.90D-05 772.3 + 3 -644.6757066079 3.23D-06 1.27D-06 773.5 + + + Final RHF results + ------------------ + + Total SCF energy = -644.675706607874 + One-electron energy = -2442.261007541884 + Two-electron energy = 1010.847731244633 + Nuclear repulsion energy = 786.737569689377 + + Time for solution = 13.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6243 + 2 -20.6205 + 3 -20.5705 + 4 -20.5690 + 5 -11.4236 + 6 -11.4151 + 7 -11.3416 + 8 -11.2775 + 9 -11.2688 + 10 -11.2662 + 11 -11.2568 + 12 -11.2543 + 13 -11.2454 + 14 -1.4983 + 15 -1.4876 + 16 -1.3917 + 17 -1.3827 + 18 -1.1916 + 19 -1.0733 + 20 -1.0646 + 21 -1.0222 + 22 -0.9258 + 23 -0.8774 + 24 -0.8373 + 25 -0.8045 + 26 -0.7343 + 27 -0.7187 + 28 -0.6995 + 29 -0.6938 + 30 -0.6749 + 31 -0.6683 + 32 -0.6479 + 33 -0.6361 + 34 -0.6258 + 35 -0.5914 + 36 -0.5855 + 37 -0.5768 + 38 -0.5620 + 39 -0.5387 + 40 -0.5224 + 41 -0.5196 + 42 -0.4873 + 43 -0.4716 + 44 -0.4641 + 45 -0.4544 + 46 -0.3657 + 47 -0.3536 + 48 0.0744 + 49 0.1278 + 50 0.1698 + 51 0.2117 + 52 0.2201 + 53 0.2333 + 54 0.2569 + 55 0.2853 + 56 0.2955 + 57 0.3140 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 14 Occ=2.000000D+00 E=-1.498266D+00 + MO Center= -1.4D+00, 5.1D-01, -2.2D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.324601 10 O s 83 0.287189 10 O s + 114 0.228431 13 O s 92 0.206926 11 C s + 65 0.201598 8 O s 69 0.196506 8 O s + 110 0.177884 13 O s + + Vector 15 Occ=2.000000D+00 E=-1.487583D+00 + MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.337317 13 O s 110 0.280321 13 O s + 78 0.213661 9 O s 74 0.207150 9 O s + 101 0.199797 12 C s 87 -0.197727 10 O s + 83 -0.173403 10 O s + + Vector 16 Occ=2.000000D+00 E=-1.391652D+00 + MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.371801 9 O s 114 0.372629 13 O s + 74 -0.353125 9 O s 110 0.272145 13 O s + 104 -0.212239 12 C pz 73 0.161661 9 O s + + Vector 17 Occ=2.000000D+00 E=-1.382663D+00 + MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.395534 8 O s 87 -0.381008 10 O s + 65 0.344509 8 O s 83 -0.301106 10 O s + 94 -0.179697 11 C py 64 -0.159899 8 O s + + Vector 18 Occ=2.000000D+00 E=-1.191590D+00 + MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.202151 6 C s 2 0.183016 1 C s + 56 0.176295 7 C s 11 0.170765 2 C s + 29 0.170416 4 C s 20 0.169214 3 C s + + Vector 19 Occ=2.000000D+00 E=-1.073272D+00 + MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.236667 4 C s 47 0.236947 6 C s + 33 -0.159323 4 C s 20 -0.157391 3 C s + 51 0.155283 6 C s + + Vector 20 Occ=2.000000D+00 E=-1.064641D+00 + MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.200494 1 C s 11 -0.187870 2 C s + 38 0.181621 5 C s 42 0.174588 5 C s + 56 -0.162547 7 C s + + Vector 21 Occ=2.000000D+00 E=-1.022210D+00 + MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.269140 5 C s 42 0.267735 5 C s + 20 -0.172036 3 C s + + Vector 22 Occ=2.000000D+00 E=-9.258299D-01 + MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.218598 11 C s 29 0.188659 4 C s + 85 -0.161247 10 O py 33 0.159257 4 C s + 84 0.153661 10 O px + + Vector 23 Occ=2.000000D+00 E=-8.774362D-01 + MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.243886 13 O py 20 -0.171293 3 C s + 116 0.153504 13 O py + + Vector 24 Occ=2.000000D+00 E=-8.373258D-01 + MO Center= -4.9D-02, -5.7D-01, -1.4D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.215802 7 C px 85 -0.204178 10 O py + 48 -0.161996 6 C px 92 0.155932 11 C s + + Vector 25 Occ=2.000000D+00 E=-8.044816D-01 + MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.187134 13 O py 85 -0.181756 10 O py + 58 -0.180696 7 C py 94 0.165555 11 C py + 101 0.153217 12 C s + + Vector 26 Occ=2.000000D+00 E=-7.343348D-01 + MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.205066 11 C py 85 -0.197120 10 O py + 13 -0.170208 2 C py 22 0.167353 3 C py + + Vector 27 Occ=2.000000D+00 E=-7.187087D-01 + MO Center= -7.8D-01, -3.2D-01, 3.7D-03, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.269944 8 O s 84 0.238357 10 O px + 111 -0.185824 13 O px 66 -0.166726 8 O px + 67 -0.155394 8 O py 88 0.152839 10 O px + + Vector 28 Occ=2.000000D+00 E=-6.995101D-01 + MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.243887 9 O py 103 0.226343 12 C py + 78 -0.210148 9 O s 77 -0.203662 9 O pz + 41 0.183063 5 C pz 101 0.177617 12 C s + 105 0.173616 12 C s 42 -0.166404 5 C s + + Vector 29 Occ=2.000000D+00 E=-6.938036D-01 + MO Center= 2.4D-01, 7.6D-01, 3.7D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.287390 13 O pz 103 -0.185506 12 C py + 117 0.186061 13 O pz 78 -0.181409 9 O s + 77 -0.179415 9 O pz + + Vector 30 Occ=2.000000D+00 E=-6.749433D-01 + MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.200821 10 O px 57 0.178635 7 C px + 111 0.157086 13 O px 67 -0.153460 8 O py + 69 0.153137 8 O s 22 0.150833 3 C py + + Vector 31 Occ=2.000000D+00 E=-6.682772D-01 + MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.209110 8 O px 111 -0.171653 13 O px + 31 0.170760 4 C py 30 -0.163096 4 C px + 22 0.158755 3 C py 51 -0.155665 6 C s + + Vector 32 Occ=2.000000D+00 E=-6.478800D-01 + MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.397140 10 O pz 90 0.277123 10 O pz + 95 0.269855 11 C pz 68 0.226375 8 O pz + + Vector 33 Occ=2.000000D+00 E=-6.360833D-01 + MO Center= 2.5D-01, 6.9D-02, -3.2D-02, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.207649 1 C px 12 0.206644 2 C px + 39 0.169387 5 C px 57 -0.151453 7 C px + + Vector 34 Occ=2.000000D+00 E=-6.258409D-01 + MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.244642 1 C py 13 0.199964 2 C py + 12 0.190257 2 C px 49 -0.186621 6 C py + 122 0.181122 16 H s 120 -0.156346 15 H s + + Vector 35 Occ=2.000000D+00 E=-5.913524D-01 + MO Center= -9.0D-01, -6.3D-02, -6.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.287376 10 O px 66 0.263407 8 O px + 88 0.185151 10 O px 93 -0.184176 11 C px + 70 0.168952 8 O px 85 0.166519 10 O py + + Vector 36 Occ=2.000000D+00 E=-5.854602D-01 + MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.296983 9 O pz 41 0.269366 5 C pz + 113 0.254459 13 O pz 104 -0.216275 12 C pz + 117 0.190840 13 O pz 81 0.179600 9 O pz + + Vector 37 Occ=2.000000D+00 E=-5.767586D-01 + MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.266556 5 C py 41 0.236522 5 C pz + 130 0.235706 20 H s 22 -0.174240 3 C py + 131 0.171133 20 H s + + Vector 38 Occ=2.000000D+00 E=-5.619613D-01 + MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.301871 13 O px 39 -0.281420 5 C px + 115 0.217066 13 O px 21 -0.197335 3 C px + 30 0.183912 4 C px 43 -0.172238 5 C px + 128 0.164361 19 H s 3 0.163485 1 C px + + Vector 39 Occ=2.000000D+00 E=-5.386600D-01 + MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.221412 4 C py 22 -0.205623 3 C py + 4 0.189639 1 C py 13 -0.187053 2 C py + 124 0.163517 17 H s + + Vector 40 Occ=2.000000D+00 E=-5.223921D-01 + MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.226657 9 O px 30 -0.205731 4 C px + 57 -0.203163 7 C px 3 -0.190199 1 C px + 21 0.189041 3 C px 12 0.162665 2 C px + 79 0.160255 9 O px + + Vector 41 Occ=2.000000D+00 E=-5.195636D-01 + MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.217452 13 O pz 86 0.197917 10 O pz + 5 -0.180249 1 C pz 117 0.173652 13 O pz + 32 -0.169394 4 C pz 90 0.161206 10 O pz + + Vector 42 Occ=2.000000D+00 E=-4.873081D-01 + MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.391697 8 O pz 86 -0.313924 10 O pz + 72 0.300114 8 O pz 90 -0.274995 10 O pz + 111 -0.174553 13 O px 95 0.154445 11 C pz + 75 0.150072 9 O px + + Vector 43 Occ=2.000000D+00 E=-4.716431D-01 + MO Center= -5.8D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.312571 9 O px 111 -0.309857 13 O px + 67 -0.296381 8 O py 115 -0.264035 13 O px + 79 0.241193 9 O px 71 -0.213502 8 O py + 86 0.194698 10 O pz 51 -0.172832 6 C s + 90 0.165617 10 O pz + + Vector 44 Occ=2.000000D+00 E=-4.640503D-01 + MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356318 8 O py 66 -0.271835 8 O px + 71 0.257040 8 O py 52 -0.243153 6 C px + 75 0.219323 9 O px 85 0.187177 10 O py + 89 0.187858 10 O py 70 -0.185136 8 O px + 48 -0.174240 6 C px 76 -0.171821 9 O py + + Vector 45 Occ=2.000000D+00 E=-4.544308D-01 + MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.524904 9 O py 80 0.379214 9 O py + 114 0.186185 13 O s 117 0.180957 13 O pz + 113 0.175400 13 O pz 40 0.157755 5 C py + 42 -0.152275 5 C s + + Vector 46 Occ=2.000000D+00 E=-3.656889D-01 + MO Center= 5.4D-01, -1.5D+00, -6.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.321897 6 C pz 54 0.289242 6 C pz + 32 -0.283436 4 C pz 36 -0.234364 4 C pz + 14 -0.214267 2 C pz 5 0.184355 1 C pz + 18 -0.176427 2 C pz 68 -0.170632 8 O pz + + Vector 47 Occ=2.000000D+00 E=-3.536105D-01 + MO Center= 8.2D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.295805 3 C pz 59 -0.294431 7 C pz + 27 0.252628 3 C pz 14 -0.241026 2 C pz + 5 0.228124 1 C pz 63 -0.216629 7 C pz + 18 -0.207731 2 C pz 9 0.192503 1 C pz + 113 0.152558 13 O pz + + Vector 48 Occ=0.000000D+00 E= 7.435037D-02 + MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.426154 4 C pz 54 0.377568 6 C pz + 9 -0.311595 1 C pz 63 -0.279787 7 C pz + 99 0.266565 11 C pz 32 0.263971 4 C pz + 72 -0.264670 8 O pz 95 0.264291 11 C pz + 50 0.217304 6 C pz 68 -0.213485 8 O pz + + Vector 49 Occ=0.000000D+00 E= 1.277622D-01 + MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.501062 1 C pz 18 0.488107 2 C pz + 27 -0.476146 3 C pz 63 -0.456238 7 C pz + 59 -0.302769 7 C pz 5 0.271363 1 C pz + 14 0.263622 2 C pz 23 -0.253288 3 C pz + 105 0.151220 12 C s + + Vector 50 Occ=0.000000D+00 E= 1.698412D-01 + MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.575429 12 C px 129 0.552330 19 H s + 102 0.482904 12 C px 133 -0.474673 21 H s + 79 -0.449105 9 O px 75 -0.335253 9 O px + 43 0.311550 5 C px 61 -0.283472 7 C px + 15 0.267007 2 C s 51 -0.249388 6 C s + + Vector 51 Occ=0.000000D+00 E= 2.116784D-01 + MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 1.380621 14 H s 87 -0.852696 10 O s + 42 -0.665121 5 C s 129 0.542624 19 H s + 96 0.495149 11 C s 52 0.473928 6 C px + 88 0.449805 10 O px 60 -0.438458 7 C s + 133 0.370368 21 H s 33 -0.333146 4 C s + + Vector 52 Occ=0.000000D+00 E= 2.200983D-01 + MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.594723 11 C pz 36 -0.528045 4 C pz + 95 0.428009 11 C pz 27 0.395072 3 C pz + 18 0.368599 2 C pz 72 -0.364770 8 O pz + 54 -0.333100 6 C pz 68 -0.249072 8 O pz + 32 -0.224565 4 C pz 90 -0.214291 10 O pz + + Vector 53 Occ=0.000000D+00 E= 2.333322D-01 + MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.198963 18 H s 33 -1.003958 4 C s + 125 0.964885 17 H s 123 0.911926 16 H s + 24 -0.833624 3 C s 15 -0.603798 2 C s + 42 0.600070 5 C s 121 0.548154 15 H s + 34 -0.497580 4 C px 6 -0.464666 1 C s + + Vector 54 Occ=0.000000D+00 E= 2.568646D-01 + MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.361281 5 C s 133 -1.361143 21 H s + 131 -0.993646 20 H s 129 -0.916632 19 H s + 119 0.583532 14 H s 105 -0.511494 12 C s + 123 -0.463774 16 H s 44 0.366599 5 C py + 16 0.337198 2 C px 114 0.325549 13 O s + + Vector 55 Occ=0.000000D+00 E= 2.852985D-01 + MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.388559 17 H s 123 -1.363817 16 H s + 24 -1.299678 3 C s 15 0.874730 2 C s + 131 0.871957 20 H s 121 0.855181 15 H s + 26 0.658776 3 C py 16 0.620405 2 C px + 17 0.547592 2 C py 7 0.525558 1 C px + + Vector 56 Occ=0.000000D+00 E= 2.954869D-01 + MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 1.412842 20 H s 45 -1.022797 5 C pz + 127 0.860699 18 H s 33 -0.808012 4 C s + 121 -0.794309 15 H s 129 -0.794543 19 H s + 133 -0.720995 21 H s 6 0.714639 1 C s + 123 0.593610 16 H s 24 0.543786 3 C s + + Vector 57 Occ=0.000000D+00 E= 3.139867D-01 + MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.914463 18 H s 123 -1.616017 16 H s + 6 1.434469 1 C s 34 -1.347084 4 C px + 16 1.217728 2 C px 33 -0.869279 4 C s + 60 0.715579 7 C s 131 -0.598610 20 H s + 35 0.591933 4 C py 51 -0.585421 6 C s + + Vector 58 Occ=0.000000D+00 E= 3.201959D-01 + MO Center= 3.6D-01, 1.2D-01, -1.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 1.370230 17 H s 26 1.193463 3 C py + 121 -1.132058 15 H s 43 -0.998246 5 C px + 129 -1.001585 19 H s 133 0.956301 21 H s + 7 -0.870483 1 C px 62 0.842360 7 C py + 16 -0.837390 2 C px 15 0.786436 2 C s + + Vector 59 Occ=0.000000D+00 E= 3.308522D-01 + MO Center= 4.0D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 1.396131 15 H s 129 -1.328958 19 H s + 43 -1.124217 5 C px 125 -1.121397 17 H s + 133 1.076339 21 H s 26 -1.048354 3 C py + 7 1.017680 1 C px 60 0.744660 7 C s + 51 -0.695826 6 C s 52 -0.695218 6 C px + + Vector 60 Occ=0.000000D+00 E= 3.512452D-01 + MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 1.716570 12 C s 44 1.073667 5 C py + 15 -0.902726 2 C s 114 -0.870764 13 O s + 121 0.802053 15 H s 131 -0.601354 20 H s + 8 0.524153 1 C py 35 0.521890 4 C py + 9 -0.504878 1 C pz 60 0.501757 7 C s + + Vector 61 Occ=0.000000D+00 E= 3.717809D-01 + MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.664848 7 C py 121 0.662986 15 H s + 8 0.654734 1 C py 54 -0.635775 6 C pz + 114 -0.604980 13 O s 24 0.596007 3 C s + 15 -0.570197 2 C s 35 0.530183 4 C py + 96 -0.499311 11 C s 18 -0.458781 2 C pz + + Vector 62 Occ=0.000000D+00 E= 4.061982D-01 + MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 2.216240 12 C s 42 -1.995273 5 C s + 44 1.630482 5 C py 107 1.487512 12 C py + 45 -1.017133 5 C pz 33 -0.690199 4 C s + 108 -0.685704 12 C pz 96 0.673151 11 C s + 17 -0.527001 2 C py 16 0.424947 2 C px + + Vector 63 Occ=0.000000D+00 E= 4.211803D-01 + MO Center= 4.3D-01, -1.2D+00, -6.2D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.867719 7 C s 33 -1.775309 4 C s + 24 1.662920 3 C s 26 1.270308 3 C py + 34 1.142917 4 C px 96 1.093669 11 C s + 51 -1.026697 6 C s 69 -1.006116 8 O s + 15 -0.992015 2 C s 17 -0.952609 2 C py + + Vector 64 Occ=0.000000D+00 E= 4.292363D-01 + MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 2.129512 11 C s 6 1.575980 1 C s + 60 -1.354928 7 C s 52 1.100552 6 C px + 25 0.880113 3 C px 33 -0.844914 4 C s + 87 -0.762187 10 O s 89 0.757343 10 O py + 62 0.733315 7 C py 15 0.700903 2 C s + + Vector 65 Occ=0.000000D+00 E= 4.576111D-01 + MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.848762 11 C s 33 1.703670 4 C s + 6 -1.498282 1 C s 69 -1.323680 8 O s + 25 -1.299629 3 C px 97 -1.035849 11 C px + 34 -1.027446 4 C px 17 0.897024 2 C py + 53 -0.865795 6 C py 78 -0.833961 9 O s + + Vector 66 Occ=0.000000D+00 E= 4.849769D-01 + MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.700622 7 C s 78 -1.678110 9 O s + 108 1.643979 12 C pz 96 -1.205212 11 C s + 33 -1.105639 4 C s 105 1.070056 12 C s + 42 1.042050 5 C s 107 -1.038682 12 C py + 8 -0.961482 1 C py 53 -0.869038 6 C py + + Vector 67 Occ=0.000000D+00 E= 4.986149D-01 + MO Center= 9.4D-01, -1.7D+00, -6.4D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.681087 2 C s 35 -2.059882 4 C py + 24 -1.978957 3 C s 6 1.505271 1 C s + 97 -1.426293 11 C px 52 -1.339616 6 C px + 7 1.332213 1 C px 17 -1.333610 2 C py + 33 -1.090500 4 C s 69 -0.980036 8 O s + + Vector 68 Occ=0.000000D+00 E= 4.988647D-01 + MO Center= 2.2D-01, 8.0D-03, 2.3D-01, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.855611 6 C py 8 1.805198 1 C py + 24 1.803564 3 C s 60 -1.616118 7 C s + 108 1.602409 12 C pz 78 -1.252912 9 O s + 114 1.182285 13 O s 51 -1.071435 6 C s + 7 -0.891523 1 C px 34 0.823249 4 C px + + Vector 69 Occ=0.000000D+00 E= 5.388707D-01 + MO Center= 2.9D-01, 2.3D-01, -3.6D-03, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.595857 7 C s 51 2.256083 6 C s + 17 -1.559474 2 C py 108 1.428024 12 C pz + 98 1.382545 11 C py 6 -1.326888 1 C s + 8 -1.136848 1 C py 116 1.142056 13 O py + 53 -1.079225 6 C py 107 1.053881 12 C py + + +------------------------------------------------------------ +EAF file 0: "./molecule.aoints.0" size=269484032 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 514 9 0 4617 4617 + data(b): 2.69e+08 4.72e+06 0.00e+00 2.42e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + center of mass + -------------- + x = -0.02006081 y = -0.01456694 z = 0.09015472 + + moments of inertia (a.u.) + ------------------ + 2437.531844690807 72.075250142548 53.573823693254 + 72.075250142548 1555.722445662295 -51.620856482123 + 53.573823693254 -51.620856482123 3616.239728090366 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.16 2.00 0.71 2.02 0.47 0.97 + 2 C 6 6.21 2.00 0.70 2.06 0.47 0.99 + 3 C 6 6.21 2.00 0.70 2.04 0.48 0.99 + 4 C 6 6.17 2.00 0.71 2.02 0.48 0.97 + 5 C 6 6.52 2.00 0.65 2.13 0.73 1.01 + 6 C 6 6.13 2.00 0.69 2.08 0.43 0.93 + 7 C 6 5.57 2.00 0.71 1.97 0.39 0.50 + 8 O 8 8.56 2.00 0.91 2.85 1.05 1.75 + 9 O 8 8.54 2.00 0.91 2.85 1.05 1.73 + 10 O 8 8.75 2.00 0.89 2.93 1.04 1.90 + 11 C 6 5.19 2.00 0.76 1.90 0.12 0.41 + 12 C 6 5.22 2.00 0.76 1.87 0.22 0.37 + 13 O 8 8.79 2.00 0.87 2.92 1.09 1.91 + 14 H 1 0.55 0.48 0.07 + 15 H 1 0.73 0.53 0.20 + 16 H 1 0.77 0.54 0.23 + 17 H 1 0.78 0.54 0.24 + 18 H 1 0.78 0.54 0.24 + 19 H 1 0.78 0.53 0.26 + 20 H 1 0.80 0.53 0.26 + 21 H 1 0.80 0.53 0.27 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 94.000000 + + 1 1 0 0 0.778991 0.000000 1.914120 + 1 0 1 0 0.244017 0.000000 1.257301 + 1 0 0 1 -0.907289 0.000000 6.635218 + + 2 2 0 0 -53.228996 0.000000 735.540832 + 2 1 1 0 -7.290073 0.000000 -50.318307 + 2 1 0 1 0.056522 0.000000 -31.166915 + 2 0 2 0 -44.773571 0.000000 1259.550885 + 2 0 1 1 -3.501698 0.000000 13.906247 + 2 0 0 2 -62.370826 0.000000 99.524121 + + + Parallel integral file used 514 records with 0 large values + + Line search: + step= 1.00 grad=-2.3D-07 hess= 1.2D-07 energy= -644.675707 mode=accept + new step= 1.00 predicted energy= -644.675707 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32806871 -2.30196327 0.18316629 + 2 C 6.0000 1.97046217 -0.86425851 -0.34451475 + 3 C 6.0000 0.88978662 -2.95248975 0.14351503 + 4 C 6.0000 2.04322621 -2.22875897 -0.12447645 + 5 C 6.0000 0.43338556 3.44767189 -0.29922067 + 6 C 6.0000 -0.42437895 -0.92753111 -0.04145547 + 7 C 6.0000 0.74807913 -0.22001712 -0.29978257 + 8 O 8.0000 -2.77946146 -1.00914068 0.26230172 + 9 O 8.0000 0.47044232 1.86761393 1.52352165 + 10 O 8.0000 -1.88524266 0.96536770 -0.23933387 + 11 C 6.0000 -1.78393695 -0.35640277 0.01523023 + 12 C 6.0000 0.53721653 2.11130399 0.34519204 + 13 O 8.0000 0.75832498 1.13806391 -0.59279613 + 14 H 1.0000 -2.78478404 1.27826491 -0.17228387 + 15 H 1.0000 -1.22962803 -2.84250734 0.38604081 + 16 H 1.0000 2.84612220 -0.28544041 -0.55474520 + 17 H 1.0000 0.93937961 -4.00857545 0.31803862 + 18 H 1.0000 2.99483133 -2.72178989 -0.16018716 + 19 H 1.0000 -0.40774911 3.44779189 -0.97880919 + 20 H 1.0000 0.30247626 4.20660649 0.45486511 + 21 H 1.0000 1.32512506 3.65041945 -0.87718194 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7375696894 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9141196055 1.2573005031 6.6352176462 + + NWChem SCF Module + ----------------- + + + aspirin + + + + ao basis = "ao basis" + functions = 133 + atoms = 21 + closed shells = 47 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./molecule.movecs + output vectors = ./molecule.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + O 6-31G 5 9 3s2p + H 6-31G 2 2 2s + + + + The SCF is already converged + + Total SCF energy = -644.675706607874 + + NWChem Gradients Module + ----------------------- + + + aspirin + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.619960 -4.350080 0.346134 0.000000 0.000010 0.000030 + 2 C 3.723634 -1.633212 -0.651038 0.000002 -0.000004 -0.000015 + 3 C 1.681453 -5.579397 0.271204 -0.000006 -0.000002 0.000004 + 4 C 3.861138 -4.211744 -0.235226 0.000007 0.000002 -0.000009 + 5 C 0.818980 6.515155 -0.565445 -0.000012 -0.000001 0.000018 + 6 C -0.801960 -1.752780 -0.078339 -0.000011 0.000003 -0.000013 + 7 C 1.413665 -0.415772 -0.566507 -0.000015 -0.000004 0.000016 + 8 O -5.252421 -1.906999 0.495678 0.000043 0.000022 0.000015 + 9 O 0.889007 3.529279 2.879038 0.000009 0.000017 -0.000008 + 10 O -3.562592 1.824280 -0.452275 0.000047 -0.000007 0.000029 + 11 C -3.371152 -0.673504 0.028781 -0.000018 -0.000022 -0.000004 + 12 C 1.015192 3.989786 0.652318 0.000002 -0.000003 0.000018 + 13 O 1.433026 2.150629 -1.120222 -0.000002 0.000001 -0.000032 + 14 H -5.262479 2.415570 -0.325569 -0.000050 0.000007 -0.000029 + 15 H -2.323660 -5.371560 0.729511 -0.000006 -0.000007 -0.000020 + 16 H 5.378391 -0.539404 -1.048316 0.000002 0.000002 0.000018 + 17 H 1.775170 -7.575109 0.601006 -0.000001 -0.000001 -0.000005 + 18 H 5.659411 -5.143437 -0.302710 -0.000000 -0.000003 -0.000008 + 19 H -0.770534 6.515382 -1.849681 0.000010 -0.000013 -0.000011 + 20 H 0.571597 7.949334 0.859570 -0.000006 0.000001 0.000000 + 21 H 2.504123 6.898292 -1.657634 0.000004 0.000002 0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.07 | 15.10 | + ---------------------------------------- + | WALL | 0.07 | 15.10 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -644.67570661 -1.0D-07 0.00005 0.00001 0.00058 0.00175 1806.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 0.00000 + 2 Stretch 1 6 1.39599 -0.00000 + 3 Stretch 1 15 1.07059 0.00001 + 4 Stretch 2 4 1.38404 0.00000 + 5 Stretch 2 7 1.38249 0.00001 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38781 0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48725 -0.00001 + 11 Stretch 5 19 1.08136 -0.00000 + 12 Stretch 5 20 1.07785 0.00000 + 13 Stretch 5 21 1.08182 0.00000 + 14 Stretch 6 7 1.39354 -0.00001 + 15 Stretch 6 11 1.47574 -0.00002 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21580 -0.00004 + 18 Stretch 9 12 1.20512 -0.00001 + 19 Stretch 10 11 1.34987 0.00000 + 20 Stretch 10 14 0.95476 0.00005 + 21 Stretch 12 13 1.36964 0.00002 + 22 Bend 1 3 4 119.52019 -0.00000 + 23 Bend 1 3 17 120.01920 0.00000 + 24 Bend 1 6 7 118.14141 0.00000 + 25 Bend 1 6 11 116.00272 -0.00000 + 26 Bend 2 4 3 120.07490 -0.00000 + 27 Bend 2 4 18 119.64606 0.00000 + 28 Bend 2 7 6 120.88518 0.00000 + 29 Bend 2 7 13 116.24201 0.00000 + 30 Bend 3 1 6 121.32523 -0.00000 + 31 Bend 3 1 15 120.67277 -0.00000 + 32 Bend 3 4 18 120.27891 0.00000 + 33 Bend 4 2 7 120.05052 -0.00000 + 34 Bend 4 2 16 121.41768 0.00000 + 35 Bend 4 3 17 120.46058 0.00000 + 36 Bend 5 12 9 126.97659 -0.00001 + 37 Bend 5 12 13 110.67248 -0.00001 + 38 Bend 6 1 15 118.00184 0.00000 + 39 Bend 6 7 13 122.79086 -0.00000 + 40 Bend 6 11 8 123.66837 -0.00001 + 41 Bend 6 11 10 116.15833 0.00001 + 42 Bend 7 2 16 118.53146 0.00000 + 43 Bend 7 6 11 125.85562 -0.00000 + 44 Bend 7 13 12 123.29558 -0.00000 + 45 Bend 8 11 10 120.17048 0.00000 + 46 Bend 9 12 13 122.33564 0.00001 + 47 Bend 11 10 14 112.23242 -0.00000 + 48 Bend 12 5 19 109.06904 -0.00001 + 49 Bend 12 5 20 109.75652 0.00000 + 50 Bend 12 5 21 110.01924 -0.00000 + 51 Bend 19 5 20 110.18964 0.00000 + 52 Bend 19 5 21 107.78232 -0.00000 + 53 Bend 20 5 21 109.99402 0.00000 + 54 Torsion 1 3 4 2 0.26136 0.00000 + 55 Torsion 1 3 4 18 -179.87285 0.00000 + 56 Torsion 1 6 7 2 0.59351 0.00000 + 57 Torsion 1 6 7 13 177.17675 -0.00000 + 58 Torsion 1 6 11 8 1.22078 0.00001 + 59 Torsion 1 6 11 10 -178.16840 0.00001 + 60 Torsion 2 4 3 17 -179.79565 -0.00000 + 61 Torsion 2 7 6 11 -179.21607 0.00000 + 62 Torsion 2 7 13 12 -109.74721 -0.00000 + 63 Torsion 3 1 6 7 -0.43162 -0.00000 + 64 Torsion 3 1 6 11 179.39666 -0.00000 + 65 Torsion 3 4 2 7 -0.10086 -0.00000 + 66 Torsion 3 4 2 16 -179.88697 -0.00000 + 67 Torsion 4 2 7 6 -0.33576 0.00000 + 68 Torsion 4 2 7 13 -177.13363 0.00001 + 69 Torsion 4 3 1 6 0.01034 0.00000 + 70 Torsion 4 3 1 15 179.86180 -0.00001 + 71 Torsion 5 12 13 7 -172.52135 0.00001 + 72 Torsion 6 1 3 17 -179.93291 0.00000 + 73 Torsion 6 7 2 16 179.45648 0.00000 + 74 Torsion 6 7 13 12 73.52183 -0.00000 + 75 Torsion 6 11 10 14 -178.96593 -0.00002 + 76 Torsion 7 2 4 18 -179.96750 -0.00000 + 77 Torsion 7 6 1 15 179.71307 0.00001 + 78 Torsion 7 6 11 8 -178.96604 0.00000 + 79 Torsion 7 6 11 10 1.64478 0.00001 + 80 Torsion 7 13 12 9 8.80935 0.00000 + 81 Torsion 8 11 10 14 1.62208 -0.00001 + 82 Torsion 9 12 5 19 -119.77040 -0.00001 + 83 Torsion 9 12 5 20 1.03746 -0.00000 + 84 Torsion 9 12 5 21 122.20436 -0.00000 + 85 Torsion 11 6 1 15 -0.45865 0.00000 + 86 Torsion 11 6 7 13 -2.63283 -0.00000 + 87 Torsion 13 7 2 16 2.65861 0.00001 + 88 Torsion 13 12 5 19 61.63702 -0.00001 + 89 Torsion 13 12 5 20 -177.55512 -0.00001 + 90 Torsion 13 12 5 21 -56.38822 -0.00001 + 91 Torsion 15 1 3 17 -0.08145 -0.00000 + 92 Torsion 16 2 4 18 0.24639 -0.00000 + 93 Torsion 17 3 4 18 0.07015 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -644.67570661 -1.0D-07 0.00005 0.00001 0.00058 0.00175 1806.6 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 0.00000 + 2 Stretch 1 6 1.39599 -0.00000 + 3 Stretch 1 15 1.07059 0.00001 + 4 Stretch 2 4 1.38404 0.00000 + 5 Stretch 2 7 1.38249 0.00001 + 6 Stretch 2 16 1.07052 -0.00000 + 7 Stretch 3 4 1.38781 0.00001 + 8 Stretch 3 17 1.07156 0.00000 + 9 Stretch 4 18 1.07234 0.00000 + 10 Stretch 5 12 1.48725 -0.00001 + 11 Stretch 5 19 1.08136 -0.00000 + 12 Stretch 5 20 1.07785 0.00000 + 13 Stretch 5 21 1.08182 0.00000 + 14 Stretch 6 7 1.39354 -0.00001 + 15 Stretch 6 11 1.47574 -0.00002 + 16 Stretch 7 13 1.38937 0.00001 + 17 Stretch 8 11 1.21580 -0.00004 + 18 Stretch 9 12 1.20512 -0.00001 + 19 Stretch 10 11 1.34987 0.00000 + 20 Stretch 10 14 0.95476 0.00005 + 21 Stretch 12 13 1.36964 0.00002 + 22 Bend 1 3 4 119.52019 -0.00000 + 23 Bend 1 3 17 120.01920 0.00000 + 24 Bend 1 6 7 118.14141 0.00000 + 25 Bend 1 6 11 116.00272 -0.00000 + 26 Bend 2 4 3 120.07490 -0.00000 + 27 Bend 2 4 18 119.64606 0.00000 + 28 Bend 2 7 6 120.88518 0.00000 + 29 Bend 2 7 13 116.24201 0.00000 + 30 Bend 3 1 6 121.32523 -0.00000 + 31 Bend 3 1 15 120.67277 -0.00000 + 32 Bend 3 4 18 120.27891 0.00000 + 33 Bend 4 2 7 120.05052 -0.00000 + 34 Bend 4 2 16 121.41768 0.00000 + 35 Bend 4 3 17 120.46058 0.00000 + 36 Bend 5 12 9 126.97659 -0.00001 + 37 Bend 5 12 13 110.67248 -0.00001 + 38 Bend 6 1 15 118.00184 0.00000 + 39 Bend 6 7 13 122.79086 -0.00000 + 40 Bend 6 11 8 123.66837 -0.00001 + 41 Bend 6 11 10 116.15833 0.00001 + 42 Bend 7 2 16 118.53146 0.00000 + 43 Bend 7 6 11 125.85562 -0.00000 + 44 Bend 7 13 12 123.29558 -0.00000 + 45 Bend 8 11 10 120.17048 0.00000 + 46 Bend 9 12 13 122.33564 0.00001 + 47 Bend 11 10 14 112.23242 -0.00000 + 48 Bend 12 5 19 109.06904 -0.00001 + 49 Bend 12 5 20 109.75652 0.00000 + 50 Bend 12 5 21 110.01924 -0.00000 + 51 Bend 19 5 20 110.18964 0.00000 + 52 Bend 19 5 21 107.78232 -0.00000 + 53 Bend 20 5 21 109.99402 0.00000 + 54 Torsion 1 3 4 2 0.26136 0.00000 + 55 Torsion 1 3 4 18 -179.87285 0.00000 + 56 Torsion 1 6 7 2 0.59351 0.00000 + 57 Torsion 1 6 7 13 177.17675 -0.00000 + 58 Torsion 1 6 11 8 1.22078 0.00001 + 59 Torsion 1 6 11 10 -178.16840 0.00001 + 60 Torsion 2 4 3 17 -179.79565 -0.00000 + 61 Torsion 2 7 6 11 -179.21607 0.00000 + 62 Torsion 2 7 13 12 -109.74721 -0.00000 + 63 Torsion 3 1 6 7 -0.43162 -0.00000 + 64 Torsion 3 1 6 11 179.39666 -0.00000 + 65 Torsion 3 4 2 7 -0.10086 -0.00000 + 66 Torsion 3 4 2 16 -179.88697 -0.00000 + 67 Torsion 4 2 7 6 -0.33576 0.00000 + 68 Torsion 4 2 7 13 -177.13363 0.00001 + 69 Torsion 4 3 1 6 0.01034 0.00000 + 70 Torsion 4 3 1 15 179.86180 -0.00001 + 71 Torsion 5 12 13 7 -172.52135 0.00001 + 72 Torsion 6 1 3 17 -179.93291 0.00000 + 73 Torsion 6 7 2 16 179.45648 0.00000 + 74 Torsion 6 7 13 12 73.52183 -0.00000 + 75 Torsion 6 11 10 14 -178.96593 -0.00002 + 76 Torsion 7 2 4 18 -179.96750 -0.00000 + 77 Torsion 7 6 1 15 179.71307 0.00001 + 78 Torsion 7 6 11 8 -178.96604 0.00000 + 79 Torsion 7 6 11 10 1.64478 0.00001 + 80 Torsion 7 13 12 9 8.80935 0.00000 + 81 Torsion 8 11 10 14 1.62208 -0.00001 + 82 Torsion 9 12 5 19 -119.77040 -0.00001 + 83 Torsion 9 12 5 20 1.03746 -0.00000 + 84 Torsion 9 12 5 21 122.20436 -0.00000 + 85 Torsion 11 6 1 15 -0.45865 0.00000 + 86 Torsion 11 6 7 13 -2.63283 -0.00000 + 87 Torsion 13 7 2 16 2.65861 0.00001 + 88 Torsion 13 12 5 19 61.63702 -0.00001 + 89 Torsion 13 12 5 20 -177.55512 -0.00001 + 90 Torsion 13 12 5 21 -56.38822 -0.00001 + 91 Torsion 15 1 3 17 -0.08145 -0.00000 + 92 Torsion 16 2 4 18 0.24639 -0.00000 + 93 Torsion 17 3 4 18 0.07015 -0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.32806871 -2.30196327 0.18316629 + 2 C 6.0000 1.97046217 -0.86425851 -0.34451475 + 3 C 6.0000 0.88978662 -2.95248975 0.14351503 + 4 C 6.0000 2.04322621 -2.22875897 -0.12447645 + 5 C 6.0000 0.43338556 3.44767189 -0.29922067 + 6 C 6.0000 -0.42437895 -0.92753111 -0.04145547 + 7 C 6.0000 0.74807913 -0.22001712 -0.29978257 + 8 O 8.0000 -2.77946146 -1.00914068 0.26230172 + 9 O 8.0000 0.47044232 1.86761393 1.52352165 + 10 O 8.0000 -1.88524266 0.96536770 -0.23933387 + 11 C 6.0000 -1.78393695 -0.35640277 0.01523023 + 12 C 6.0000 0.53721653 2.11130399 0.34519204 + 13 O 8.0000 0.75832498 1.13806391 -0.59279613 + 14 H 1.0000 -2.78478404 1.27826491 -0.17228387 + 15 H 1.0000 -1.22962803 -2.84250734 0.38604081 + 16 H 1.0000 2.84612220 -0.28544041 -0.55474520 + 17 H 1.0000 0.93937961 -4.00857545 0.31803862 + 18 H 1.0000 2.99483133 -2.72178989 -0.16018716 + 19 H 1.0000 -0.40774911 3.44779189 -0.97880919 + 20 H 1.0000 0.30247626 4.20660649 0.45486511 + 21 H 1.0000 1.32512506 3.65041945 -0.87718194 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 786.7375696894 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.9141196055 1.2573005031 6.6352176462 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.38128 -0.01703 + 2 Stretch 1 6 1.39599 -0.00912 + 3 Stretch 1 15 1.07059 -0.01873 + 4 Stretch 2 4 1.38404 -0.00955 + 5 Stretch 2 7 1.38249 -0.01808 + 6 Stretch 2 16 1.07052 -0.01600 + 7 Stretch 3 4 1.38781 -0.00545 + 8 Stretch 3 17 1.07156 -0.01590 + 9 Stretch 4 18 1.07234 -0.01479 + 10 Stretch 5 12 1.48725 -0.01206 + 11 Stretch 5 19 1.08136 -0.01154 + 12 Stretch 5 20 1.07785 -0.01667 + 13 Stretch 5 21 1.08182 -0.01060 + 14 Stretch 6 7 1.39354 -0.00777 + 15 Stretch 6 11 1.47574 -0.00926 + 16 Stretch 7 13 1.38937 -0.00757 + 17 Stretch 8 11 1.21580 -0.00307 + 18 Stretch 9 12 1.20512 -0.01894 + 19 Stretch 10 11 1.34987 0.00605 + 20 Stretch 10 14 0.95476 -0.02586 + 21 Stretch 12 13 1.36964 -0.02037 + 22 Bend 1 3 4 119.52019 -0.55622 + 23 Bend 1 3 17 120.01920 0.15820 + 24 Bend 1 6 7 118.14141 -0.15567 + 25 Bend 1 6 11 116.00272 -0.52149 + 26 Bend 2 4 3 120.07490 0.17939 + 27 Bend 2 4 18 119.64606 -0.41359 + 28 Bend 2 7 6 120.88518 -0.08841 + 29 Bend 2 7 13 116.24201 -0.03700 + 30 Bend 3 1 6 121.32523 0.49186 + 31 Bend 3 1 15 120.67277 1.70138 + 32 Bend 3 4 18 120.27891 0.23424 + 33 Bend 4 2 7 120.05052 0.14465 + 34 Bend 4 2 16 121.41768 1.58679 + 35 Bend 4 3 17 120.46058 0.39804 + 36 Bend 5 12 9 126.97659 2.63189 + 37 Bend 5 12 13 110.67248 1.91369 + 38 Bend 6 1 15 118.00184 -2.19325 + 39 Bend 6 7 13 122.79086 0.09408 + 40 Bend 6 11 8 123.66837 -1.35157 + 41 Bend 6 11 10 116.15833 1.17771 + 42 Bend 7 2 16 118.53146 -1.73009 + 43 Bend 7 6 11 125.85562 0.67829 + 44 Bend 7 13 12 123.29558 10.77296 + 45 Bend 8 11 10 120.17048 0.17546 + 46 Bend 9 12 13 122.33564 -4.55932 + 47 Bend 11 10 14 112.23242 9.08863 + 48 Bend 12 5 19 109.06904 -0.81896 + 49 Bend 12 5 20 109.75652 0.45926 + 50 Bend 12 5 21 110.01924 0.16722 + 51 Bend 19 5 20 110.18964 1.72435 + 52 Bend 19 5 21 107.78232 -2.90161 + 53 Bend 20 5 21 109.99402 1.37647 + 54 Torsion 1 3 4 2 0.26136 -0.06403 + 55 Torsion 1 3 4 18 -179.87285 -0.04779 + 56 Torsion 1 6 7 2 0.59351 -0.98875 + 57 Torsion 1 6 7 13 177.17675 -1.72083 + 58 Torsion 1 6 11 8 1.22078 -1.73282 + 59 Torsion 1 6 11 10 -178.16840 -1.88979 + 60 Torsion 2 4 3 17 -179.79565 -0.04115 + 61 Torsion 2 7 6 11 -179.21607 -1.24278 + 62 Torsion 2 7 13 12 -109.74721 -13.50380 + 63 Torsion 3 1 6 7 -0.43162 0.32578 + 64 Torsion 3 1 6 11 179.39666 0.56008 + 65 Torsion 3 4 2 7 -0.10086 -0.58979 + 66 Torsion 3 4 2 16 -179.88697 0.09593 + 67 Torsion 4 2 7 6 -0.33576 1.13087 + 68 Torsion 4 2 7 13 -177.13363 1.81343 + 69 Torsion 4 3 1 6 0.01034 0.19548 + 70 Torsion 4 3 1 15 179.86180 0.19096 + 71 Torsion 5 12 13 7 -172.52135 5.06705 + 72 Torsion 6 1 3 17 -179.93291 0.17251 + 73 Torsion 6 7 2 16 179.45648 0.44923 + 74 Torsion 6 7 13 12 73.52183 -12.80187 + 75 Torsion 6 11 10 14 -178.96593 1.17114 + 76 Torsion 7 2 4 18 -179.96750 -0.60690 + 77 Torsion 7 6 1 15 179.71307 0.32470 + 78 Torsion 7 6 11 8 -178.96604 -1.48226 + 79 Torsion 7 6 11 10 1.64478 -1.63924 + 80 Torsion 7 13 12 9 8.80935 5.95735 + 81 Torsion 8 11 10 14 1.62208 1.03313 + 82 Torsion 9 12 5 19 -119.77040 0.77600 + 83 Torsion 9 12 5 20 1.03746 2.66734 + 84 Torsion 9 12 5 21 122.20436 4.75340 + 85 Torsion 11 6 1 15 -0.45865 0.55901 + 86 Torsion 11 6 7 13 -2.63283 -1.97486 + 87 Torsion 13 7 2 16 2.65861 1.13179 + 88 Torsion 13 12 5 19 61.63702 1.75684 + 89 Torsion 13 12 5 20 -177.55512 3.64819 + 90 Torsion 13 12 5 21 -56.38822 5.73425 + 91 Torsion 15 1 3 17 -0.08145 0.16799 + 92 Torsion 16 2 4 18 0.24639 0.07881 + 93 Torsion 17 3 4 18 0.07015 -0.02492 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.61024 | 1.38128 + 4 C | 2 C | 2.61546 | 1.38404 + 4 C | 3 C | 2.62259 | 1.38781 + 6 C | 1 C | 2.63804 | 1.39599 + 7 C | 2 C | 2.61252 | 1.38249 + 7 C | 6 C | 2.63342 | 1.39354 + 11 C | 6 C | 2.78874 | 1.47574 + 11 C | 8 O | 2.29754 | 1.21580 + 11 C | 10 O | 2.55088 | 1.34987 + 12 C | 5 C | 2.81050 | 1.48726 + 12 C | 9 O | 2.27734 | 1.20512 + 13 O | 7 C | 2.62553 | 1.38937 + 13 O | 12 C | 2.58824 | 1.36964 + 14 H | 10 O | 1.80424 | 0.95476 + 15 H | 1 C | 2.02311 | 1.07059 + 16 H | 2 C | 2.02298 | 1.07052 + 17 H | 3 C | 2.02495 | 1.07156 + 18 H | 4 C | 2.02642 | 1.07234 + 19 H | 5 C | 2.04348 | 1.08136 + 20 H | 5 C | 2.03684 | 1.07785 + 21 H | 5 C | 2.04435 | 1.08182 + ------------------------------------------------------------------------------ + number of included internuclear distances: 21 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 121.33 + 3 C | 1 C | 15 H | 120.67 + 6 C | 1 C | 15 H | 118.00 + 4 C | 2 C | 7 C | 120.05 + 4 C | 2 C | 16 H | 121.42 + 7 C | 2 C | 16 H | 118.53 + 1 C | 3 C | 4 C | 119.52 + 1 C | 3 C | 17 H | 120.02 + 4 C | 3 C | 17 H | 120.46 + 2 C | 4 C | 3 C | 120.07 + 2 C | 4 C | 18 H | 119.65 + 3 C | 4 C | 18 H | 120.28 + 12 C | 5 C | 19 H | 109.07 + 12 C | 5 C | 20 H | 109.76 + 12 C | 5 C | 21 H | 110.02 + 19 H | 5 C | 20 H | 110.19 + 19 H | 5 C | 21 H | 107.78 + 20 H | 5 C | 21 H | 109.99 + 1 C | 6 C | 7 C | 118.14 + 1 C | 6 C | 11 C | 116.00 + 7 C | 6 C | 11 C | 125.86 + 2 C | 7 C | 6 C | 120.89 + 2 C | 7 C | 13 O | 116.24 + 6 C | 7 C | 13 O | 122.79 + 11 C | 10 O | 14 H | 112.23 + 6 C | 11 C | 8 O | 123.67 + 6 C | 11 C | 10 O | 116.16 + 8 O | 11 C | 10 O | 120.17 + 5 C | 12 C | 9 O | 126.98 + 5 C | 12 C | 13 O | 110.67 + 9 O | 12 C | 13 O | 122.34 + 7 C | 13 O | 12 C | 123.30 + ------------------------------------------------------------------------------ + number of included internuclear angles: 32 + ============================================================================== + + + + + Task times cpu: 788.8s wall: 1805.9s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 6928 6928 7.80e+05 3.49e+05 1.08e+05 0 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 1.17e+09 6.46e+08 1.92e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2049672 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 28 + current total bytes 0 0 + maximum total bytes 94080 22512504 + maximum total K-bytes 95 22513 + maximum total M-bytes 1 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, + E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 788.8s wall: 1806.7s From 5d1eba9e5c93bf5a5880bbbbe1d5dfb059fdec15 Mon Sep 17 00:00:00 2001 From: "Karol M. Langner" Date: Sat, 4 Jan 2014 18:23:37 +0100 Subject: [PATCH 2/9] Add my results from GAMESS-US --- README.md | 50 + kml-gamess-us/b3lyp/aspirin.dat | 62583 ++++++++++++++++++++++++++++++ kml-gamess-us/b3lyp/aspirin.inp | 36 + kml-gamess-us/b3lyp/aspirin.out | 25847 ++++++++++++ kml-gamess-us/hf/aspirin.dat | 48030 +++++++++++++++++++++++ kml-gamess-us/hf/aspirin.inp | 32 + kml-gamess-us/hf/aspirin.out | 20560 ++++++++++ 7 files changed, 157138 insertions(+) create mode 100644 kml-gamess-us/b3lyp/aspirin.dat create mode 100644 kml-gamess-us/b3lyp/aspirin.inp create mode 100644 kml-gamess-us/b3lyp/aspirin.out create mode 100644 kml-gamess-us/hf/aspirin.dat create mode 100644 kml-gamess-us/hf/aspirin.inp create mode 100644 kml-gamess-us/hf/aspirin.out diff --git a/README.md b/README.md index 4afc6b7..114a57d 100644 --- a/README.md +++ b/README.md @@ -74,6 +74,13 @@ Karol Langner's results -0.3536105 0.07435037 + +GAMESS-US 1 May 2012 (R1)8 +300.26 +-644.6757056212 +-0.3536 +0.0744 + ### B3LYP @@ -89,4 +96,47 @@ Karol Langner's results -0.2605694 -0.06439231 +GAMESS-US 1 May 2012 (R1)124 +413.04 +-648.1465175955 +-0.2567 +-0.0607 + + + +MY NAME HERE's results +---------------------- + +**Machine:** Description of one CPU and the OS + +**Fancy compiler or maths libraries used when compiling:** Intel compiler? MKL? + +### HF + + + + + + + + + + + + +
QM PackageTime (min)Stepsper stepTotal EHOMOLUMO
+ +### B3LYP + + + + + + + + + + + +
QM PackageTime (min)Stepsper stepTotal EHOMOLUMO
diff --git a/kml-gamess-us/b3lyp/aspirin.dat b/kml-gamess-us/b3lyp/aspirin.dat new file mode 100644 index 0000000..ae9dbb5 --- /dev/null +++ b/kml-gamess-us/b3lyp/aspirin.dat @@ -0,0 +1,62583 @@ + $DATA + C9H8O4 +C1 0 +CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + N31 6 + +CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + N31 6 + +CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + N31 6 + +CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + N31 6 + +CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + N31 6 + +CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + N31 6 + +CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + N31 6 + +OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + N31 6 + +OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + N31 6 + +OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + N31 6 + +CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + N31 6 + +CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + N31 6 + +OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + N31 6 + +HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + N31 6 + +HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + N31 6 + +HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + N31 6 + +HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + N31 6 + +HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + N31 6 + +HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + N31 6 + +HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + N31 6 + +HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 + N31 6 + + $END + $ZMAT IZMAT(1)= + 1, 1, 15, + 1, 1, 6, + 1, 1, 3, + 1, 2, 7, + 1, 2, 4, + 1, 2, 16, + 1, 3, 4, + 1, 3, 17, + 1, 4, 18, + 1, 5, 20, + 1, 5, 12, + 1, 5, 21, + 1, 5, 19, + 1, 6, 11, + 1, 6, 7, + 1, 7, 13, + 1, 8, 11, + 1, 9, 12, + 1, 10, 14, + 1, 10, 11, + 1, 12, 13, + 2, 1, 3, 17, + 2, 1, 3, 4, + 2, 1, 6, 11, + 2, 1, 6, 7, + 2, 2, 7, 13, + 2, 2, 4, 3, + 2, 2, 7, 6, + 2, 2, 4, 18, + 2, 3, 1, 6, + 2, 3, 1, 15, + 2, 3, 4, 18, + 2, 4, 3, 17, + 2, 4, 2, 16, + 2, 4, 2, 7, + 2, 5, 12, 13, + 2, 5, 12, 9, + 2, 6, 11, 8, + 2, 6, 7, 13, + 2, 6, 1, 15, + 2, 6, 11, 10, + 2, 7, 13, 12, + 2, 7, 6, 11, + 2, 7, 2, 16, + 2, 8, 11, 10, + 2, 9, 12, 13, + 2, 11, 10, 14, + 2, 12, 5, 19, + 2, 12, 5, 21, + 2, 12, 5, 20, + 2, 19, 5, 21, + 2, 19, 5, 20, + 2, 20, 5, 21, + 3, 1, 6, 7, 13, + 3, 1, 3, 4, 18, + 3, 1, 6, 7, 2, + 3, 1, 3, 4, 2, + 3, 1, 6, 11, 10, + 3, 1, 6, 11, 8, + 3, 2, 7, 6, 11, + 3, 2, 4, 3, 17, + 3, 2, 7, 13, 12, + 3, 3, 1, 6, 7, + 3, 3, 4, 2, 16, + 3, 3, 4, 2, 7, + 3, 3, 1, 6, 11, + 3, 4, 2, 7, 13, + 3, 4, 3, 1, 15, + 3, 4, 2, 7, 6, + 3, 4, 3, 1, 6, + 3, 5, 12, 13, 7, + 3, 6, 11, 10, 14, + 3, 6, 7, 13, 12, + 3, 6, 7, 2, 16, + 3, 6, 1, 3, 17, + 3, 7, 6, 11, 10, + 3, 7, 6, 11, 8, + 3, 7, 2, 4, 18, + 3, 7, 6, 1, 15, + 3, 7, 13, 12, 9, + 3, 8, 11, 10, 14, + 3, 9, 12, 5, 19, + 3, 9, 12, 5, 21, + 3, 9, 12, 5, 20, + 3, 11, 6, 1, 15, + 3, 11, 6, 7, 13, + 3, 13, 12, 5, 19, + 3, 13, 12, 5, 21, + 3, 13, 12, 5, 20, + 3, 13, 7, 2, 16, + 3, 15, 1, 3, 17, + 3, 16, 2, 4, 18, + 3, 17, 3, 4, 18, + $END +-------------------- DATA FROM NSERCH= 0 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:36:50 2014 + C9H8O4 +E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS + $VEC + 1 1 3.00760699E-05 8.85499077E-05 2.97240669E-04-7.67065426E-05 7.93507386E-05 + 1 2-7.69752626E-03 2.21285938E-03-3.38703562E-03 1.81219297E-03-6.63563030E-05 + 1 3-5.83042341E-04-3.59918634E-05-5.67734271E-05 1.58025438E-05 9.31398313E-03 + 1 4 5.43854855E-03-6.06365697E-03 2.91073402E-03-4.13601946E-05-3.15356794E-04 + 1 5 5.93496112E-05-4.26173103E-05 3.90941625E-05 5.17214116E-03-2.99238302E-03 + 1 6-4.07561275E-04-5.90086898E-04 2.10464098E-05 1.10032571E-05 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-0.11406 +CARBON 6.11637 -0.11637 6.08689 -0.08689 +CARBON 6.45647 -0.45647 6.34508 -0.34508 +CARBON 5.87219 0.12781 6.08304 -0.08304 +CARBON 5.77397 0.22603 5.86677 0.13323 +OXYGEN 8.39464 -0.39464 8.28684 -0.28684 +OXYGEN 8.39076 -0.39076 8.26294 -0.26294 +OXYGEN 8.53655 -0.53655 8.30774 -0.30774 +CARBON 5.60113 0.39887 5.76407 0.23593 +CARBON 5.49881 0.50119 5.73559 0.26441 +OXYGEN 8.51188 -0.51188 8.20713 -0.20713 +HYDROGEN 0.61382 0.38618 0.69672 0.30328 +HYDROGEN 0.82218 0.17782 0.85650 0.14350 +HYDROGEN 0.85372 0.14628 0.86723 0.13277 +HYDROGEN 0.86011 0.13989 0.87531 0.12469 +HYDROGEN 0.85611 0.14389 0.87422 0.12578 +HYDROGEN 0.81374 0.18626 0.85422 0.14578 +HYDROGEN 0.82796 0.17204 0.86628 0.13372 +HYDROGEN 0.82517 0.17483 0.85937 0.14063 + MOMENTS AT POINT 1 X,Y,Z= -0.353623 0.511322 0.354023 + DIPOLE -0.418268 1.212047 -2.041716 + $GRAD +E= -648.1374111396 GMAX= 0.0397477 GRMS= 0.0105722 +CARBON 6. -9.4602725326E-03 -4.2323712591E-03 -1.6020267109E-04 +CARBON 6. 6.4684783326E-04 2.7420883116E-04 -9.4840141789E-04 +CARBON 6. -3.9749245997E-03 6.3634105495E-03 -3.3796035534E-03 +CARBON 6. -1.3137462589E-03 -4.2302072547E-03 1.6482678488E-03 +CARBON 6. 5.2735095308E-03 -1.4297226962E-03 -7.8958809137E-03 +CARBON 6. -1.8026319367E-03 7.9957320100E-03 -2.8890967781E-03 +CARBON 6. -2.3045145423E-02 -8.8400781449E-03 1.3524767110E-02 +OXYGEN 8. -2.1573443202E-02 2.5986535518E-02 -1.4470933390E-02 +OXYGEN 8. -1.4232877764E-02 6.0598962806E-04 1.3655176446E-04 +OXYGEN 8. 2.4080858695E-02 7.1881515764E-03 2.4115590065E-03 +CARBON 6. -1.3409921025E-02 -3.7428848057E-02 9.1126390975E-03 +CARBON 6. 3.9747672659E-02 1.2137672094E-03 7.2776347186E-04 +OXYGEN 8. -3.8855214609E-03 -3.2536870617E-03 -1.0901919575E-02 +HYDROGEN 1. 1.2828738652E-02 3.8934728456E-03 2.2075869893E-03 +HYDROGEN 1. 6.1028497814E-03 -3.9508195018E-04 1.4979395668E-03 +HYDROGEN 1. 2.1631141501E-03 3.4335090049E-03 -8.7316458265E-04 +HYDROGEN 1. 1.8072088396E-03 7.2838599079E-04 1.5734985621E-04 +HYDROGEN 1. 1.2585860485E-03 8.3628310303E-04 9.8901557669E-05 +HYDROGEN 1. -5.8000768669E-04 -9.3008244891E-04 4.7435400449E-03 +HYDROGEN 1. -1.9593405024E-03 -3.3627620853E-04 1.0748182261E-03 +HYDROGEN 1. 1.3284462047E-03 2.5569088184E-03 4.1775183351E-03 + $END +-------------------- DATA FROM NSERCH= 1 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1113825534 -0.2033872925 0.3263477796 + CARBON 6.0 0.7513079882 2.0401594398 -0.6151616522 + CARBON 6.0 2.8183577447 0.9657778391 0.0473340152 + CARBON 6.0 2.1357466732 2.0917031435 -0.4285235196 + CARBON 6.0 -3.7020182903 1.0486856283 -0.0639957199 + CARBON 6.0 0.7182974592 -0.2765470476 0.1427966709 + CARBON 6.0 0.0461687884 0.8719053596 -0.3194406914 + OXYGEN 8.0 0.7386385400 -2.5650291629 0.9094456426 + OXYGEN 8.0 -1.9522089195 1.4368618286 1.6038343698 + OXYGEN 8.0 -1.2697820419 -1.6898627510 0.2092653115 + CARBON 6.0 0.0948128167 -1.5881914146 0.4570204092 + CARBON 6.0 -2.2942226454 1.1541445027 0.4585592876 + OXYGEN 8.0 -1.3617927870 0.8873336367 -0.5637683260 + HYDROGEN 1.0 -1.5756563852 -2.5993494854 0.4522995102 + HYDROGEN 1.0 2.6351002237 -1.0788460190 0.6907338361 + HYDROGEN 1.0 0.2116714517 2.9041868065 -0.9843082929 + HYDROGEN 1.0 3.8918923831 0.9976763907 0.1989000654 + HYDROGEN 1.0 2.6773599484 3.0052546962 -0.6512665796 + HYDROGEN 1.0 -3.8778228901 0.0433543448 -0.4572329735 + HYDROGEN 1.0 -4.4009577824 1.2384695397 0.7527037006 + HYDROGEN 1.0 -3.8742661927 1.7861507989 -0.8545746885 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:39:19 2014 + C9H8O4 +E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS + $VEC + 1 1 6.59486690E-06-1.13565695E-04 3.29907829E-04 3.15210612E-04-5.61381049E-05 + 1 2-6.49975148E-03 1.21745704E-03-1.89099433E-03 7.61142559E-04-1.37815899E-05 + 1 3-1.18858827E-04 9.03289683E-05 5.29924901E-05-7.84322528E-06 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------------------------------------------------------------ + CARBON 6.0 2.1020936113 -0.1972684388 0.3317263353 + CARBON 6.0 0.7404102024 2.0442731866 -0.6183789871 + CARBON 6.0 2.8071390922 0.9727815660 0.0527581194 + CARBON 6.0 2.1238321511 2.0979658033 -0.4272924488 + CARBON 6.0 -3.6678764559 1.0229327435 -0.0604675972 + CARBON 6.0 0.7085045336 -0.2737695867 0.1442580459 + CARBON 6.0 0.0411537400 0.8744156457 -0.3235365475 + OXYGEN 8.0 0.7010618576 -2.5529029671 0.9102497871 + OXYGEN 8.0 -1.9148140140 1.4166358374 1.6015023015 + OXYGEN 8.0 -1.2752707148 -1.6684758276 0.2091488774 + CARBON 6.0 0.0807036389 -1.5785497106 0.4588522970 + CARBON 6.0 -2.2651323685 1.1372578949 0.4600953131 + OXYGEN 8.0 -1.3522310484 0.8796406391 -0.5731352964 + HYDROGEN 1.0 -1.5792603688 -2.5700385290 0.4533584333 + HYDROGEN 1.0 2.6172748573 -1.0759480379 0.6999936246 + HYDROGEN 1.0 0.1945221851 2.9028391089 -0.9907445684 + HYDROGEN 1.0 3.8798679249 1.0070342235 0.2076437377 + HYDROGEN 1.0 2.6630429307 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HYDROGEN 1.0 2.5978527792 -1.0874896658 0.6875913776 + HYDROGEN 1.0 0.1947004846 2.9108053759 -0.9813878398 + HYDROGEN 1.0 3.8819074408 0.9982682679 0.1946405144 + HYDROGEN 1.0 2.6706690487 3.0124167013 -0.6492963689 + HYDROGEN 1.0 -3.8005369575 0.0184107259 -0.5096207595 + HYDROGEN 1.0 -4.3623975501 1.1655890200 0.7458554598 + HYDROGEN 1.0 -3.8273198394 1.7528157124 -0.8546344837 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:48:01 2014 + C9H8O4 +E(R-B3LYP)= -648.1459434101, E(NUC)= 776.0616601110, 13 ITERS + $VEC + 1 1 4.86345791E-06-1.25634686E-04 3.39619555E-04 3.14435169E-04-5.63311562E-05 + 1 2-6.35294215E-03 9.77605099E-04-1.90496867E-03 7.48780440E-04-1.38273996E-05 + 1 3-1.19277517E-04 8.96138361E-05 5.28901468E-05-7.49065773E-06 1.89972722E-03 + 1 4-1.76624151E-03-7.52104056E-04 1.36258243E-05-4.19439136E-05-3.40870904E-04 + 1 5 1.97174119E-05-5.29142612E-05 2.29638831E-05 3.56271021E-03-1.92475150E-03 + 1 6-6.03264048E-04-8.47148030E-05 4.87347474E-06 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1.8198087938E-03 -4.8581130938E-04 +OXYGEN 8. -9.8726149388E-04 1.0119656761E-03 1.6659007731E-04 +OXYGEN 8. -3.9490571611E-05 -1.4218355812E-04 6.6160503324E-05 +OXYGEN 8. 9.0073227576E-04 -3.2581403099E-04 1.6085872441E-04 +CARBON 6. 4.3912767382E-04 -6.4459126839E-04 -7.3262654897E-04 +CARBON 6. 5.4814648083E-06 1.5769395926E-03 -6.9606908226E-04 +OXYGEN 8. 1.1711601594E-03 -2.4566726434E-03 1.1532219426E-03 +HYDROGEN 1. 2.6270784743E-04 3.8132252361E-05 -1.7807272607E-04 +HYDROGEN 1. -7.5014094605E-04 -5.7898942303E-04 1.8415786017E-04 +HYDROGEN 1. -4.4960918648E-04 -2.8875704993E-04 -1.5400148669E-04 +HYDROGEN 1. 2.2612300753E-05 8.1176882342E-05 7.2217112066E-05 +HYDROGEN 1. -8.5037145705E-05 6.0342711904E-05 -6.1376893843E-05 +HYDROGEN 1. 2.8397883208E-04 2.9848285633E-04 -6.1048456225E-04 +HYDROGEN 1. -2.2030793808E-05 -3.1392083567E-06 6.7812637425E-05 +HYDROGEN 1. 8.3989032159E-05 -3.2041929059E-04 -2.2563521430E-04 + $END +-------------------- DATA FROM NSERCH= 6 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1046914536 -0.2039373934 0.2985652799 + CARBON 6.0 0.7633590906 2.0678988040 -0.6012159870 + CARBON 6.0 2.8230060186 0.9551005846 0.0192141631 + CARBON 6.0 2.1487719356 2.0972974307 -0.4337407185 + CARBON 6.0 -3.6544622903 0.9917150981 -0.0989779558 + CARBON 6.0 0.7038980117 -0.2568789648 0.1378006797 + CARBON 6.0 0.0471369037 0.9021958385 -0.3209933626 + OXYGEN 8.0 0.6766351600 -2.5367689322 0.9033090389 + OXYGEN 8.0 -1.9295563971 1.2853213384 1.6107360218 + OXYGEN 8.0 -1.3057811561 -1.5946095699 0.3051652712 + CARBON 6.0 0.0624761502 -1.5447797487 0.4801700726 + CARBON 6.0 -2.2648726695 1.0897290197 0.4482016911 + OXYGEN 8.0 -1.3353117398 0.9252732086 -0.5946529756 + HYDROGEN 1.0 -1.6213821338 -2.4865752998 0.5702314743 + HYDROGEN 1.0 2.5960912418 -1.1024932648 0.6536068797 + HYDROGEN 1.0 0.2164716892 2.9328013381 -0.9581482149 + HYDROGEN 1.0 3.8989816968 0.9732396167 0.1543608806 + HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380183 + HYDROGEN 1.0 -3.7735598060 0.0251807591 -0.5995133583 + HYDROGEN 1.0 -4.3814988431 1.1010803690 0.7049635758 + HYDROGEN 1.0 -3.8153651602 1.7601941058 -0.8631106522 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:53:59 2014 + C9H8O4 +E(R-B3LYP)= -648.1461712874, E(NUC)= 776.5861575565, 13 ITERS + $VEC + 1 1 4.73831789E-06-1.27213020E-04 3.41809537E-04 3.09374227E-04-6.05411971E-05 + 1 2-6.33339712E-03 9.75508589E-04-1.88303660E-03 7.43310049E-04-1.36703491E-05 + 1 3-1.15544674E-04 8.89510113E-05 5.04720722E-05-7.31976963E-06 1.89255003E-03 + 1 4-1.84603985E-03-7.27544633E-04-5.98217612E-06-4.15470392E-05-3.37800236E-04 + 1 5 1.90083085E-05-5.34048607E-05 2.20648688E-05 3.52932404E-03-1.91094209E-03 + 1 6-5.69433887E-04-7.55237947E-05 4.68619439E-06 4.94860791E-05-8.62159444E-05 + 1 7 2.18508270E-05-1.66699302E-05-2.17362359E-04-1.39155973E-04 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-------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1037662172 -0.2072772424 0.2904566621 + CARBON 6.0 0.7747572512 2.0761392076 -0.5991966747 + CARBON 6.0 2.8301884758 0.9473453294 0.0072787036 + CARBON 6.0 2.1623048419 2.0951666167 -0.4396322607 + CARBON 6.0 -3.6537852959 0.9743279570 -0.1134181424 + CARBON 6.0 0.7033652031 -0.2492426133 0.1378413078 + CARBON 6.0 0.0535130554 0.9146347389 -0.3191854572 + OXYGEN 8.0 0.6681625259 -2.5307751645 0.8977977524 + OXYGEN 8.0 -1.9396426820 1.2402378991 1.6128519059 + OXYGEN 8.0 -1.3164477431 -1.5724118302 0.3378573324 + CARBON 6.0 0.0551228872 -1.5329819938 0.4896389502 + CARBON 6.0 -2.2664582832 1.0724966645 0.4439292721 + OXYGEN 8.0 -1.3302309345 0.9501192286 -0.5987573097 + HYDROGEN 1.0 -1.6361667152 -2.4603323650 0.6104037757 + HYDROGEN 1.0 2.6006710481 -1.1039818343 0.6413679769 + HYDROGEN 1.0 0.2377892999 2.9485402222 -0.9520818071 + HYDROGEN 1.0 3.9070512285 0.9552235544 0.1355700937 + HYDROGEN 1.0 2.7181285713 3.0001632085 -0.6621837608 + HYDROGEN 1.0 -3.7640524725 0.0169684026 -0.6325748128 + HYDROGEN 1.0 -4.3823904747 1.0551977995 0.6930351913 + HYDROGEN 1.0 -3.8224982711 1.7639894750 -0.8533837637 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:59:57 2014 + C9H8O4 +E(R-B3LYP)= -648.1462895633, E(NUC)= 776.9071959568, 13 ITERS + $VEC + 1 1 4.12820605E-06-1.32036477E-04 3.41782566E-04 3.08399554E-04-6.42370904E-05 + 1 2-6.29759147E-03 9.64024453E-04-1.87633779E-03 7.48335866E-04-1.34302212E-05 + 1 3-1.11848616E-04 8.76668978E-05 4.80675616E-05-7.65062480E-06 1.88428365E-03 + 1 4-1.88497407E-03-6.89813856E-04-1.59646029E-05-4.13368267E-05-3.35853713E-04 + 1 5 1.83068010E-05-5.37232484E-05 2.16894800E-05 3.50060117E-03-1.90082689E-03 + 1 6-5.49289690E-04-6.91429865E-05 4.59121113E-06 4.96045601E-05-8.74263778E-05 + 1 7 2.21238973E-05-1.71816109E-05-1.88727299E-04-1.45104537E-04 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0.9651539581 -0.1127156526 + CARBON 6.0 0.7020337230 -0.2472419286 0.1390655459 + CARBON 6.0 0.0544132816 0.9176004571 -0.3198109159 + OXYGEN 8.0 0.6642261349 -2.5293619937 0.8966869513 + OXYGEN 8.0 -1.9390051791 1.2350430089 1.6129978390 + OXYGEN 8.0 -1.3185388865 -1.5680058695 0.3384112601 + CARBON 6.0 0.0525364207 -1.5301781791 0.4910326623 + CARBON 6.0 -2.2651220715 1.0684929224 0.4439411394 + OXYGEN 8.0 -1.3288903871 0.9560256081 -0.5992690938 + HYDROGEN 1.0 -1.6400013413 -2.4549782020 0.6119402501 + HYDROGEN 1.0 2.5988289850 -1.1031510111 0.6447142396 + HYDROGEN 1.0 0.2430002079 2.9502618161 -0.9559061990 + HYDROGEN 1.0 3.9078766315 0.9514371528 0.1359067921 + HYDROGEN 1.0 2.7225911772 2.9979862852 -0.6656977242 + HYDROGEN 1.0 -3.7620703042 0.0064728478 -0.6289006372 + HYDROGEN 1.0 -4.3778804948 1.0405596378 0.6977683594 + HYDROGEN 1.0 -3.8294207075 1.7588839546 -0.8458385877 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:02:56 2014 + C9H8O4 +E(R-B3LYP)= 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-------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1005810639 -0.2056369108 0.2961907806 + CARBON 6.0 0.7814587370 2.0773488445 -0.6062861000 + CARBON 6.0 2.8319885860 0.9448186242 0.0083823691 + CARBON 6.0 2.1691386975 2.0923978826 -0.4451679263 + CARBON 6.0 -3.6500293081 0.9526838800 -0.1110871091 + CARBON 6.0 0.7002904943 -0.2447375428 0.1407450749 + CARBON 6.0 0.0549644812 0.9208056746 -0.3208362265 + OXYGEN 8.0 0.6590565069 -2.5275899556 0.8958276875 + OXYGEN 8.0 -1.9380254179 1.2304161162 1.6143904664 + OXYGEN 8.0 -1.3211604503 -1.5620715258 0.3365428221 + CARBON 6.0 0.0493819326 -1.5264511789 0.4918874919 + CARBON 6.0 -2.2634875551 1.0637060089 0.4449348393 + OXYGEN 8.0 -1.3271628279 0.9625941167 -0.5993290234 + HYDROGEN 1.0 -1.6446854907 -2.4477854786 0.6110306953 + HYDROGEN 1.0 2.5932733738 -1.1035061213 0.6504519955 + HYDROGEN 1.0 0.2475195671 2.9504637171 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1.34135436E-02 + $END + $GRAD +E= -648.1463546343 GMAX= 0.0014699 GRMS= 0.0004265 +CARBON 6. -8.1887240226E-04 -5.9633277033E-04 -1.9115127568E-04 +CARBON 6. -8.7973730002E-04 -1.0223473125E-04 7.4561583667E-04 +CARBON 6. 2.0643952024E-04 3.2261579140E-04 -6.4203612058E-05 +CARBON 6. 3.1337637112E-04 -7.8102849909E-05 -6.6423076490E-05 +CARBON 6. 3.2144214112E-04 1.1283643617E-04 -1.4698644683E-03 +CARBON 6. 2.6908977515E-04 -1.4920909362E-04 -8.0496774463E-04 +CARBON 6. 4.1936196720E-04 8.3041841152E-04 1.6901440507E-04 +OXYGEN 8. -1.8199798413E-04 2.2799739398E-04 -2.4389132503E-04 +OXYGEN 8. 1.7822532980E-05 -2.3157257648E-04 1.8370041148E-04 +OXYGEN 8. 1.6354656053E-04 -2.8639083639E-05 2.5086223040E-04 +CARBON 6. -2.1940463523E-04 -1.2163883273E-04 9.3862304231E-04 +CARBON 6. 2.9286729617E-04 7.7102901968E-04 -3.8175211007E-06 +OXYGEN 8. -2.0389018161E-04 -1.2774345344E-03 -4.5934422759E-04 +HYDROGEN 1. 2.8342335005E-05 9.3939694269E-05 -1.0681213535E-04 +HYDROGEN 1. 3.5430647319E-04 1.9306812493E-04 -7.6394684453E-05 +HYDROGEN 1. 2.4042896401E-04 1.1323297152E-04 1.1168009441E-05 +HYDROGEN 1. -1.4066984204E-05 -7.8737163220E-05 4.1360817773E-05 +HYDROGEN 1. 1.2439676871E-05 -1.8746593315E-05 -1.8432770048E-05 +HYDROGEN 1. -1.6932633833E-04 -2.2050522532E-04 5.6333416410E-04 +HYDROGEN 1. 1.2728162240E-05 -7.7710168942E-05 1.1086485411E-04 +HYDROGEN 1. -1.6489593530E-04 3.1572577550E-04 4.9075906929E-04 + $END +-------------------- DATA FROM NSERCH= 11 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0994144115 -0.2042864159 0.3006217124 + CARBON 6.0 0.7849669531 2.0770202785 -0.6112793129 + CARBON 6.0 2.8327791758 0.9436396267 0.0100443337 + CARBON 6.0 2.1721229783 2.0905036927 -0.4487179812 + CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095006 + CARBON 6.0 0.6987812030 -0.2425570806 0.1426605283 + CARBON 6.0 0.0551544691 0.9230994083 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-------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0983361439 -0.2027956197 0.3058201686 + CARBON 6.0 0.7894921165 2.0766943627 -0.6176922922 + CARBON 6.0 2.8340317685 0.9420143233 0.0116128221 + CARBON 6.0 2.1759853368 2.0880674156 -0.4537095863 + CARBON 6.0 -3.6463398265 0.9289019573 -0.1058669867 + CARBON 6.0 0.6973560924 -0.2396042785 0.1450177988 + CARBON 6.0 0.0558308100 0.9258856529 -0.3227429017 + OXYGEN 8.0 0.6503318162 -2.5239482275 0.8955091422 + OXYGEN 8.0 -1.9373967297 1.2259949174 1.6187979802 + OXYGEN 8.0 -1.3254637556 -1.5548294313 0.3267576592 + CARBON 6.0 0.0443846084 -1.5202582816 0.4913649716 + CARBON 6.0 -2.2620953830 1.0567149564 0.4496087249 + OXYGEN 8.0 -1.3249125815 0.9763414166 -0.5970088135 + HYDROGEN 1.0 -1.6512716287 -2.4393936769 0.6025447471 + HYDROGEN 1.0 2.5803065442 -1.1043793970 0.6659546772 + HYDROGEN 1.0 0.2550902413 2.9476230394 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1.33450246E-02 + $END + $GRAD +E= -648.1464042597 GMAX= 0.0015718 GRMS= 0.0004248 +CARBON 6. 8.3052277416E-04 6.1722089267E-04 3.9932307602E-05 +CARBON 6. 5.4399084374E-04 2.1505785166E-04 3.1083847416E-04 +CARBON 6. -2.7783479437E-04 2.1027881019E-06 3.4172196274E-06 +CARBON 6. 9.9174886785E-05 -2.4314615738E-04 1.1781302212E-06 +CARBON 6. 9.7188927828E-04 7.7975798754E-05 -1.5717647293E-03 +CARBON 6. -3.0787196333E-04 -9.1597383904E-04 -6.2824648066E-04 +CARBON 6. -1.0029684234E-03 5.2629659614E-04 -2.8680715806E-05 +OXYGEN 8. -1.6930452297E-05 -1.6281047674E-04 -3.1249760128E-04 +OXYGEN 8. 4.3993391861E-05 1.1926648478E-04 2.0520097242E-04 +OXYGEN 8. 2.0146704091E-04 8.9301240865E-05 -7.6255006314E-05 +CARBON 6. -1.6203404273E-04 4.8049222790E-04 8.1781568580E-04 +CARBON 6. -2.5647549053E-04 6.3682329042E-05 6.4291017675E-05 +OXYGEN 8. 6.1034938500E-04 -6.4353603641E-04 -2.6513279957E-04 +HYDROGEN 1. 4.3856687332E-05 7.1332900693E-05 8.4624581206E-05 +HYDROGEN 1. -3.9269403807E-04 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3.0209442933E-05 3.9395250828E-05 +OXYGEN 8. 1.0082078875E-04 -3.3089348015E-04 -2.4641646602E-04 +OXYGEN 8. -4.0511850872E-06 2.3900377667E-04 -1.6773384213E-04 +OXYGEN 8. -3.6216485919E-06 8.2412910947E-05 -1.8341677257E-04 +CARBON 6. -5.8093743873E-05 5.7497371092E-04 5.2323403093E-04 +CARBON 6. -3.0886888148E-04 -1.4387943930E-04 3.2005296394E-04 +OXYGEN 8. 5.7310168183E-04 -1.9623116495E-04 -1.5255928016E-04 +HYDROGEN 1. 8.8228991295E-06 1.7656632292E-05 1.7838167340E-04 +HYDROGEN 1. -5.0312236933E-04 -3.4983147982E-04 -1.8359551395E-05 +HYDROGEN 1. -3.3103704617E-04 -1.2062370254E-04 7.5807128477E-05 +HYDROGEN 1. 3.1684066201E-05 -1.0791312513E-05 -1.5169237002E-04 +HYDROGEN 1. -8.3682301320E-05 7.9245253753E-05 7.2813804979E-05 +HYDROGEN 1. -1.2488310556E-04 -1.5205956973E-04 3.3854070686E-04 +HYDROGEN 1. -8.3370808529E-05 -1.7528473557E-05 9.2800939773E-06 +HYDROGEN 1. -2.0176286933E-04 2.3763877931E-04 3.5590342247E-04 + $END +-------------------- DATA FROM NSERCH= 14 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0956223630 -0.1999801819 0.3161418631 + CARBON 6.0 0.7959257391 2.0756002445 -0.6304065516 + CARBON 6.0 2.8351979981 0.9403650193 0.0153126612 + CARBON 6.0 2.1817338174 2.0840792445 -0.4632054335 + CARBON 6.0 -3.6441938438 0.9118684341 -0.0997964176 + CARBON 6.0 0.6951399028 -0.2345076613 0.1496428630 + CARBON 6.0 0.0576089115 0.9300595805 -0.3247823545 + OXYGEN 8.0 0.6431262962 -2.5193846008 0.8989634369 + OXYGEN 8.0 -1.9356866669 1.2196824373 1.6241856762 + OXYGEN 8.0 -1.3290371491 -1.5521758137 0.3132612151 + CARBON 6.0 0.0400097000 -1.5159841084 0.4898639523 + CARBON 6.0 -2.2607858287 1.0515507289 0.4550755759 + OXYGEN 8.0 -1.3242608279 0.9889811182 -0.5943468897 + HYDROGEN 1.0 -1.6563660708 -2.4364670707 0.5884941062 + HYDROGEN 1.0 2.5749927978 -1.1002793399 0.6826314249 + HYDROGEN 1.0 0.2646551070 2.9456528605 -0.9977194348 + HYDROGEN 1.0 3.9115677101 0.9400664396 0.1480831471 + HYDROGEN 1.0 2.7470719295 2.9794707151 -0.7003408935 + HYDROGEN 1.0 -3.7253517833 -0.0450585991 -0.6241474928 + HYDROGEN 1.0 -4.3717613489 0.9601676420 0.7108629008 + HYDROGEN 1.0 -3.8453579576 1.7060003577 -0.8263860459 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:17:51 2014 + C9H8O4 +E(R-B3LYP)= -648.1464395832, E(NUC)= 777.8124027629, 13 ITERS + $VEC + 1 1 3.90161639E-06-1.33070051E-04 3.44869499E-04 3.05727121E-04-6.05776829E-05 + 1 2-6.27397472E-03 8.97751692E-04-1.89460479E-03 7.75289352E-04-1.36190212E-05 + 1 3-1.13109350E-04 8.65309273E-05 4.61970617E-05-8.68628629E-06 1.91520206E-03 + 1 4-1.89805387E-03-6.74424513E-04 1.25173810E-06-4.13393209E-05-3.35420039E-04 + 1 5 1.70161039E-05-5.38634673E-05 2.03564650E-05 3.52194932E-03-1.90557391E-03 + 1 6-5.46395730E-04-4.89758761E-05 4.72705217E-06 5.12840618E-05-8.76520477E-05 + 1 7 2.23675248E-05-1.71049742E-05-1.84624888E-04-1.21026934E-04 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3.6436557585E-05 -3.1977485513E-05 -8.0104533583E-05 + $END +-------------------- DATA FROM NSERCH= 16 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0937697662 -0.1985295483 0.3196215256 + CARBON 6.0 0.7966611350 2.0750815928 -0.6354849127 + CARBON 6.0 2.8347173503 0.9411473356 0.0164945637 + CARBON 6.0 2.1829138015 2.0832649521 -0.4670934460 + CARBON 6.0 -3.6439969386 0.9137244812 -0.0973075536 + CARBON 6.0 0.6942414210 -0.2327906387 0.1515876399 + CARBON 6.0 0.0582246042 0.9313946556 -0.3262048549 + OXYGEN 8.0 0.6407206049 -2.5163137887 0.9048267161 + OXYGEN 8.0 -1.9328719768 1.2104705288 1.6261204214 + OXYGEN 8.0 -1.3292600052 -1.5531594506 0.3058300071 + CARBON 6.0 0.0385233952 -1.5149512650 0.4901090021 + CARBON 6.0 -2.2593065799 1.0496035939 0.4563676287 + OXYGEN 8.0 -1.3246289606 0.9918636568 -0.5942422010 + HYDROGEN 1.0 -1.6572849689 -2.4378823508 0.5786004776 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1.1784220540E-04 -4.7509476199E-05 +HYDROGEN 1. -4.0963446225E-05 4.1089769965E-05 1.3720899621E-04 +HYDROGEN 1. 1.6866735926E-04 9.8950386776E-05 -4.8146037303E-05 +HYDROGEN 1. 9.6870468890E-05 5.2150444578E-05 3.1725944704E-05 +HYDROGEN 1. 1.1577694980E-05 -3.1857069287E-05 -1.2402390506E-04 +HYDROGEN 1. 3.5849077182E-05 3.5667806410E-06 1.1126201652E-04 +HYDROGEN 1. 8.0892344224E-05 1.1521315595E-04 -2.2013830158E-04 +HYDROGEN 1. 3.2273382160E-05 -1.2889202810E-05 -4.2473358886E-06 +HYDROGEN 1. 7.1667469343E-05 -6.5923346037E-05 -1.2266208626E-04 + $END +-------------------- DATA FROM NSERCH= 17 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0926566467 -0.1972183588 0.3217485312 + CARBON 6.0 0.7968575754 2.0745118726 -0.6391643914 + CARBON 6.0 2.8343066559 0.9419558643 0.0168614297 + CARBON 6.0 2.1833887747 2.0827093772 -0.4702969293 + CARBON 6.0 -3.6440832678 0.9190277373 -0.0960448373 + CARBON 6.0 0.6935653277 -0.2316350532 0.1531274271 + CARBON 6.0 0.0582146834 0.9321008718 -0.3273386587 + OXYGEN 8.0 0.6394165676 -2.5135508958 0.9109373043 + OXYGEN 8.0 -1.9309335634 1.2005716737 1.6276865828 + OXYGEN 8.0 -1.3286209849 -1.5545347989 0.2994933647 + CARBON 6.0 0.0378583831 -1.5140786345 0.4909919558 + CARBON 6.0 -2.2584192845 1.0481199166 0.4571178375 + OXYGEN 8.0 -1.3249379370 0.9934674912 -0.5941728281 + HYDROGEN 1.0 -1.6567420670 -2.4398995680 0.5697369913 + HYDROGEN 1.0 2.5766549859 -1.0926849554 0.6935913199 + HYDROGEN 1.0 0.2704313332 2.9446892566 -1.0127862303 + HYDROGEN 1.0 3.9100584293 0.9404184316 0.1542832698 + HYDROGEN 1.0 2.7500033058 2.9757516168 -0.7130887814 + HYDROGEN 1.0 -3.7286091398 -0.0316811112 -0.6311998209 + HYDROGEN 1.0 -4.3694227908 0.9614896421 0.7167012484 + HYDROGEN 1.0 -3.8425604863 1.7202747572 -0.8155659672 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:26:48 2014 + C9H8O4 +E(R-B3LYP)= 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-1.0756312355E-04 + $END +-------------------- DATA FROM NSERCH= 18 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0913807974 -0.1949969274 0.3247533984 + CARBON 6.0 0.7980932378 2.0739699733 -0.6452455599 + CARBON 6.0 2.8342900269 0.9427164098 0.0165078840 + CARBON 6.0 2.1848463559 2.0815718740 -0.4763047884 + CARBON 6.0 -3.6438979050 0.9268461028 -0.0949434983 + CARBON 6.0 0.6925274747 -0.2291104779 0.1557188699 + CARBON 6.0 0.0583258924 0.9337623051 -0.3290173228 + OXYGEN 8.0 0.6362109336 -2.5083519300 0.9212682302 + OXYGEN 8.0 -1.9285194096 1.1808833185 1.6306936563 + OXYGEN 8.0 -1.3281481719 -1.5548828696 0.2901381960 + CARBON 6.0 0.0363544777 -1.5113829294 0.4931576232 + CARBON 6.0 -2.2572592873 1.0442433235 0.4584391931 + OXYGEN 8.0 -1.3249652509 0.9973172864 -0.5939174087 + HYDROGEN 1.0 -1.6567122978 -2.4411741930 0.5567779293 + HYDROGEN 1.0 2.5749024568 -1.0890941517 0.7005195001 + HYDROGEN 1.0 0.2730588689 2.9431941195 -1.0230314881 + HYDROGEN 1.0 3.9097087292 0.9406267815 0.1564897584 + HYDROGEN 1.0 2.7519171326 2.9730124339 -0.7238677829 + HYDROGEN 1.0 -3.7332667529 -0.0183244643 -0.6390971974 + HYDROGEN 1.0 -4.3679833519 0.9638025875 0.7192269446 + HYDROGEN 1.0 -3.8400777488 1.7363141957 -0.8057377120 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:29:47 2014 + C9H8O4 +E(R-B3LYP)= -648.1464652559, E(NUC)= 778.1198765618, 13 ITERS + $VEC + 1 1 3.54458027E-06-1.35826675E-04 3.44122403E-04 3.05482012E-04-6.17490774E-05 + 1 2-6.25838616E-03 9.02955244E-04-1.88143610E-03 7.62519979E-04-1.37423346E-05 + 1 3-1.13669185E-04 8.53364725E-05 4.55575904E-05-8.40071069E-06 1.94082643E-03 + 1 4-1.90992040E-03-6.71282835E-04 1.15340845E-05-4.12919767E-05-3.35091269E-04 + 1 5 1.70276810E-05-5.32618225E-05 2.08066789E-05 3.50509408E-03-1.90065568E-03 + 1 6-5.30935317E-04-4.65717592E-05 4.75215574E-06 5.18191843E-05-8.75999237E-05 + 1 7 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0.9373333825 -0.0932222005 + CARBON 6.0 0.6915232018 -0.2267991716 0.1585066689 + CARBON 6.0 0.0579981670 0.9346290218 -0.3306957838 + OXYGEN 8.0 0.6339051921 -2.5029667524 0.9330281668 + OXYGEN 8.0 -1.9264286688 1.1620137266 1.6338953837 + OXYGEN 8.0 -1.3264787978 -1.5574774933 0.2777852819 + CARBON 6.0 0.0355732768 -1.5091710836 0.4953338301 + CARBON 6.0 -2.2566637877 1.0412621631 0.4603319581 + OXYGEN 8.0 -1.3253418959 1.0008273715 -0.5932131913 + HYDROGEN 1.0 -1.6545183675 -2.4450580105 0.5405731773 + HYDROGEN 1.0 2.5719134761 -1.0859326212 0.7084662429 + HYDROGEN 1.0 0.2740623032 2.9402517072 -1.0339814480 + HYDROGEN 1.0 3.9091731491 0.9420478814 0.1588725357 + HYDROGEN 1.0 2.7531417037 2.9699722022 -0.7353540284 + HYDROGEN 1.0 -3.7402072526 -0.0023597133 -0.6457211308 + HYDROGEN 1.0 -4.3672514099 0.9702191586 0.7221323263 + HYDROGEN 1.0 -3.8370027663 1.7551251970 -0.7952706922 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:32:46 2014 + C9H8O4 +E(R-B3LYP)= 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4.4808361438E-05 + $END +-------------------- DATA FROM NSERCH= 20 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0903916475 -0.1911905378 0.3297422171 + CARBON 6.0 0.8003441940 2.0728261100 -0.6553700508 + CARBON 6.0 2.8345196549 0.9433789018 0.0152896464 + CARBON 6.0 2.1866697402 2.0793649008 -0.4869315041 + CARBON 6.0 -3.6441122684 0.9422775596 -0.0929319674 + CARBON 6.0 0.6910350330 -0.2248622443 0.1599804438 + CARBON 6.0 0.0580756105 0.9356678328 -0.3314082102 + OXYGEN 8.0 0.6314339212 -2.4990672691 0.9405083565 + OXYGEN 8.0 -1.9255970736 1.1478280118 1.6358180187 + OXYGEN 8.0 -1.3262285383 -1.5571229943 0.2714192099 + CARBON 6.0 0.0345825763 -1.5066614281 0.4973711134 + CARBON 6.0 -2.2564573674 1.0379507050 0.4614780711 + OXYGEN 8.0 -1.3251414398 1.0040306527 -0.5927646831 + HYDROGEN 1.0 -1.6544540373 -2.4450712246 0.5330203088 + HYDROGEN 1.0 2.5692153236 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6.9922524366E-05 1.0147811796E-04 + $END +-------------------- DATA FROM NSERCH= 22 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0908755675 -0.1906245969 0.3298935517 + CARBON 6.0 0.8011326395 2.0731608097 -0.6570307640 + CARBON 6.0 2.8349351932 0.9426179707 0.0132771225 + CARBON 6.0 2.1869519844 2.0788714223 -0.4898557584 + CARBON 6.0 -3.6444047430 0.9470775809 -0.0924486598 + CARBON 6.0 0.6908755634 -0.2237415485 0.1601937950 + CARBON 6.0 0.0581036285 0.9360449747 -0.3315962644 + OXYGEN 8.0 0.6296264035 -2.4951056610 0.9493517765 + OXYGEN 8.0 -1.9253773088 1.1381304188 1.6377002201 + OXYGEN 8.0 -1.3251125003 -1.5589527916 0.2627097661 + CARBON 6.0 0.0341245453 -1.5048476210 0.4994096136 + CARBON 6.0 -2.2567640936 1.0354068807 0.4629552018 + OXYGEN 8.0 -1.3251918181 1.0066014689 -0.5919997045 + HYDROGEN 1.0 -1.6533548274 -2.4464187412 0.5260534610 + HYDROGEN 1.0 2.5672237606 -1.0855904104 0.7129099383 + HYDROGEN 1.0 0.2736783718 2.9384332074 -1.0407286208 + HYDROGEN 1.0 3.9102446243 0.9430846526 0.1543025888 + HYDROGEN 1.0 2.7567832010 2.9660054549 -0.7464760091 + HYDROGEN 1.0 -3.7475898196 0.0143391181 -0.6554464631 + HYDROGEN 1.0 -4.3683726593 0.9761022038 0.7222600063 + HYDROGEN 1.0 -3.8309359342 1.7742393456 -0.7851814902 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:41:44 2014 + C9H8O4 +E(R-B3LYP)= -648.1464839931, E(NUC)= 778.2883457436, 13 ITERS + $VEC + 1 1 3.68576795E-06-1.33964497E-04 3.44031643E-04 3.01458078E-04-6.54083481E-05 + 1 2-6.24430965E-03 9.01659406E-04-1.86127656E-03 7.46626052E-04-1.38294025E-05 + 1 3-1.14523468E-04 8.50935708E-05 4.55557618E-05-9.13047810E-06 1.94228851E-03 + 1 4-1.92585505E-03-6.63691304E-04 3.32680206E-05-4.11532835E-05-3.34482157E-04 + 1 5 1.75878280E-05-5.21519487E-05 2.21359340E-05 3.48846463E-03-1.89701248E-03 + 1 6-5.23209141E-04-3.87316162E-05 4.76313339E-06 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-3.6444460001 0.9504976273 -0.0916101902 + CARBON 6.0 0.6906813979 -0.2228884036 0.1597282974 + CARBON 6.0 0.0583428373 0.9368882069 -0.3318082213 + OXYGEN 8.0 0.6270358159 -2.4906401359 0.9592816035 + OXYGEN 8.0 -1.9247324889 1.1290761721 1.6394039968 + OXYGEN 8.0 -1.3239905547 -1.5608898306 0.2533589138 + CARBON 6.0 0.0332572814 -1.5031014856 0.5012831672 + CARBON 6.0 -2.2565599383 1.0326343677 0.4642138251 + OXYGEN 8.0 -1.3252083202 1.0092799109 -0.5912834812 + HYDROGEN 1.0 -1.6530702491 -2.4471276749 0.5199032251 + HYDROGEN 1.0 2.5667699950 -1.0856327792 0.7122522551 + HYDROGEN 1.0 0.2738431752 2.9393678356 -1.0404542708 + HYDROGEN 1.0 3.9108906312 0.9423879093 0.1498432615 + HYDROGEN 1.0 2.7585602229 2.9648258231 -0.7491614889 + HYDROGEN 1.0 -3.7508658486 0.0202110772 -0.6581004551 + HYDROGEN 1.0 -4.3686735781 0.9796685471 0.7228228348 + HYDROGEN 1.0 -3.8274511809 1.7804882168 -0.7819307778 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:44:43 2014 + C9H8O4 +E(R-B3LYP)= 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5.5881259353E-05 + $END +-------------------- DATA FROM NSERCH= 24 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904120785 -0.1900686509 0.3279646620 + CARBON 6.0 0.8030693357 2.0752594851 -0.6595089154 + CARBON 6.0 2.8360753862 0.9405358054 0.0064744423 + CARBON 6.0 2.1890661471 2.0780814594 -0.4960323703 + CARBON 6.0 -3.6441343230 0.9551555071 -0.0899448180 + CARBON 6.0 0.6901701433 -0.2212102033 0.1589585445 + CARBON 6.0 0.0588774091 0.9390864534 -0.3323964917 + OXYGEN 8.0 0.6215836000 -2.4824324051 0.9765389064 + OXYGEN 8.0 -1.9231189770 1.1115076986 1.6419089922 + OXYGEN 8.0 -1.3224293373 -1.5629100640 0.2382169778 + CARBON 6.0 0.0311893489 -1.4996926522 0.5042993013 + CARBON 6.0 -2.2556503121 1.0273119496 0.4659759033 + OXYGEN 8.0 -1.3250524048 1.0144241369 -0.5901359786 + HYDROGEN 1.0 -1.6536518593 -2.4466978382 0.5100086095 + HYDROGEN 1.0 2.5663461665 -1.0851517008 0.7111066657 + HYDROGEN 1.0 0.2757282382 2.9417642211 -1.0405005558 + HYDROGEN 1.0 3.9119633100 0.9397257722 0.1429768835 + HYDROGEN 1.0 2.7615528057 2.9630509276 -0.7541958565 + HYDROGEN 1.0 -3.7552460927 0.0294021596 -0.6630102957 + HYDROGEN 1.0 -4.3681394587 0.9828950799 0.7246705331 + HYDROGEN 1.0 -3.8225057812 1.7903059536 -0.7752469286 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:47:42 2014 + C9H8O4 +E(R-B3LYP)= -648.1464976392, E(NUC)= 778.4268514927, 13 ITERS + $VEC + 1 1 3.71994965E-06-1.32361932E-04 3.42579467E-04 2.97081189E-04-7.04852925E-05 + 1 2-6.21133482E-03 8.96336584E-04-1.84807280E-03 7.36940710E-04-1.37534066E-05 + 1 3-1.14082552E-04 8.42753734E-05 4.51420920E-05-1.05528955E-05 1.93164872E-03 + 1 4-1.90802116E-03-6.46990778E-04 6.00272738E-05-4.09894531E-05-3.33487196E-04 + 1 5 1.80632173E-05-5.09959960E-05 2.37362652E-05 3.46581276E-03-1.89291709E-03 + 1 6-5.17254513E-04-3.17678056E-05 4.81539358E-06 5.21862357E-05-8.72521828E-05 + 1 7 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4.5007710920E-05 -2.0258900572E-04 +HYDROGEN 1. 1.4857902140E-05 -4.1471291778E-05 -2.3046485981E-05 +HYDROGEN 1. -1.1861202306E-04 -8.2408043832E-05 -7.2840261997E-05 +HYDROGEN 1. -1.4942211813E-04 -8.2824247521E-05 1.7469855886E-05 +HYDROGEN 1. 5.1281697276E-06 2.3684757260E-04 -2.6298152469E-05 +HYDROGEN 1. 1.8030083136E-04 -1.1620358170E-04 -2.0538121380E-06 +HYDROGEN 1. 7.2663254339E-06 6.3810560831E-05 -1.0640111356E-04 +HYDROGEN 1. -2.5024945694E-05 1.8193066244E-05 -3.3709518326E-05 +HYDROGEN 1. 1.0562144471E-05 4.2416366159E-05 1.5558805786E-05 + $END +-------------------- DATA FROM NSERCH= 25 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0896115632 -0.1896682991 0.3266323565 + CARBON 6.0 0.8042772141 2.0763691402 -0.6613251044 + CARBON 6.0 2.8367688347 0.9396214709 0.0025417523 + CARBON 6.0 2.1908149875 2.0775138380 -0.4997398361 + CARBON 6.0 -3.6436769556 0.9593130880 -0.0877122723 + CARBON 6.0 0.6896520518 -0.2197404842 0.1580621576 + CARBON 6.0 0.0593339022 0.9413881450 -0.3332341174 + OXYGEN 8.0 0.6155306740 -2.4739647561 0.9942130653 + OXYGEN 8.0 -1.9212729901 1.0945336761 1.6444011727 + OXYGEN 8.0 -1.3204716893 -1.5651908885 0.2224724200 + CARBON 6.0 0.0290793391 -1.4965634336 0.5066106980 + CARBON 6.0 -2.2544593751 1.0225576587 0.4676832991 + OXYGEN 8.0 -1.3249318055 1.0193027673 -0.5888315345 + HYDROGEN 1.0 -1.6542531185 -2.4464516170 0.4992481058 + HYDROGEN 1.0 2.5661477984 -1.0842404681 0.7101867179 + HYDROGEN 1.0 0.2783274279 2.9442443657 -1.0410717322 + HYDROGEN 1.0 3.9128501431 0.9363781362 0.1374205240 + HYDROGEN 1.0 2.7637106541 2.9618328231 -0.7591979500 + HYDROGEN 1.0 -3.7590733990 0.0375554859 -0.6664329754 + HYDROGEN 1.0 -4.3668618240 0.9852948629 0.7276486871 + HYDROGEN 1.0 -3.8187159094 1.7990605266 -0.7682000661 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:50:42 2014 + C9H8O4 +E(R-B3LYP)= 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-4.1809921094E-06 + $END +-------------------- DATA FROM NSERCH= 26 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890048904 -0.1896071259 0.3253772805 + CARBON 6.0 0.8052024221 2.0770294895 -0.6622919899 + CARBON 6.0 2.8373297045 0.9390721384 0.0002724116 + CARBON 6.0 2.1922406655 2.0770983938 -0.5016574284 + CARBON 6.0 -3.6432000298 0.9602452691 -0.0862128496 + CARBON 6.0 0.6893506603 -0.2189227133 0.1572441066 + CARBON 6.0 0.0596106851 0.9430574424 -0.3338223106 + OXYGEN 8.0 0.6113258499 -2.4686395353 1.0049292728 + OXYGEN 8.0 -1.9201398492 1.0845600460 1.6457773898 + OXYGEN 8.0 -1.3194779850 -1.5658684146 0.2133694246 + CARBON 6.0 0.0276662636 -1.4946672244 0.5073924121 + CARBON 6.0 -2.2535879946 1.0199996505 0.4686200173 + OXYGEN 8.0 -1.3247526379 1.0224390586 -0.5879164109 + HYDROGEN 1.0 -1.6551543386 -2.4453311167 0.4933016260 + HYDROGEN 1.0 2.5658355222 -1.0838974131 0.7092596852 + HYDROGEN 1.0 0.2806247870 2.9460488612 -1.0413117055 + HYDROGEN 1.0 3.9134520796 0.9334380160 0.1347058580 + HYDROGEN 1.0 2.7646449429 2.9615215408 -0.7618312930 + HYDROGEN 1.0 -3.7599759661 0.0402880485 -0.6675758031 + HYDROGEN 1.0 -4.3656503855 0.9842565547 0.7298604873 + HYDROGEN 1.0 -3.8178913910 1.8021647505 -0.7640365431 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:53:41 2014 + C9H8O4 +E(R-B3LYP)= -648.1465082619, E(NUC)= 778.6621124658, 13 ITERS + $VEC + 1 1 3.47544394E-06-1.32350909E-04 3.40381741E-04 2.92740981E-04-7.43746096E-05 + 1 2-6.14963836E-03 8.79115682E-04-1.82923706E-03 7.20304898E-04-1.36818504E-05 + 1 3-1.13841099E-04 8.30656533E-05 4.50163227E-05-1.18546643E-05 1.91521359E-03 + 1 4-1.88285355E-03-6.29270231E-04 8.44181765E-05-4.07866220E-05-3.31979432E-04 + 1 5 1.81264929E-05-4.97418473E-05 2.49359451E-05 3.43562056E-03-1.87944088E-03 + 1 6-5.07268091E-04-2.62441469E-05 4.80533661E-06 5.19443693E-05-8.63910701E-05 + 1 7 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0.9590561401 -0.0855013417 + CARBON 6.0 0.6892618454 -0.2187119710 0.1565520121 + CARBON 6.0 0.0597037440 0.9438373591 -0.3340838814 + OXYGEN 8.0 0.6092441408 -2.4663872577 1.0094171966 + OXYGEN 8.0 -1.9197555875 1.0815172406 1.6464278301 + OXYGEN 8.0 -1.3192223982 -1.5659267418 0.2096809468 + CARBON 6.0 0.0270797479 -1.4940218761 0.5070588270 + CARBON 6.0 -2.2532231101 1.0195708212 0.4690695314 + OXYGEN 8.0 -1.3246067995 1.0238928366 -0.5874032738 + HYDROGEN 1.0 -1.6558137263 -2.4445436316 0.4912127579 + HYDROGEN 1.0 2.5653645091 -1.0841681195 0.7084475657 + HYDROGEN 1.0 0.2818609517 2.9468990217 -1.0411440640 + HYDROGEN 1.0 3.9137861134 0.9317908815 0.1340475781 + HYDROGEN 1.0 2.7647867013 2.9617503285 -0.7622439808 + HYDROGEN 1.0 -3.7589033200 0.0389276622 -0.6667725623 + HYDROGEN 1.0 -4.3649978135 0.9817569113 0.7309188994 + HYDROGEN 1.0 -3.8189347092 1.8009634520 -0.7629253706 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:56:40 2014 + C9H8O4 +E(R-B3LYP)= 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2.2040055345E-05 + $END +-------------------- DATA FROM NSERCH= 28 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888388670 -0.1902261356 0.3232686858 + CARBON 6.0 0.8062808886 2.0775624985 -0.6623013257 + CARBON 6.0 2.8379918782 0.9383937518 -0.0008795715 + CARBON 6.0 2.1935691316 2.0767997909 -0.5018953631 + CARBON 6.0 -3.6426262867 0.9569204444 -0.0852327525 + CARBON 6.0 0.6892138746 -0.2186446145 0.1558886405 + CARBON 6.0 0.0597715918 0.9443108516 -0.3341061214 + OXYGEN 8.0 0.6080910336 -2.4652367690 1.0115203092 + OXYGEN 8.0 -1.9197145300 1.0808965751 1.6467482969 + OXYGEN 8.0 -1.3193665410 -1.5656783106 0.2082229276 + CARBON 6.0 0.0267640400 -1.4937156269 0.5065051839 + CARBON 6.0 -2.2531522398 1.0198486694 0.4693441920 + OXYGEN 8.0 -1.3244519964 1.0249706111 -0.5870833616 + HYDROGEN 1.0 -1.6563207361 -2.4437884848 0.4908523999 + HYDROGEN 1.0 2.5647074094 -1.0849331451 0.7074615515 + HYDROGEN 1.0 0.2825329362 2.9474340675 -1.0405585507 + HYDROGEN 1.0 3.9140847014 0.9307895014 0.1337000064 + HYDROGEN 1.0 2.7650810835 2.9619289374 -0.7616455460 + HYDROGEN 1.0 -3.7569655235 0.0359155253 -0.6654705823 + HYDROGEN 1.0 -4.3647877161 0.9785824389 0.7312187190 + HYDROGEN 1.0 -3.8205292640 1.7979800776 -0.7631841141 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:59:40 2014 + C9H8O4 +E(R-B3LYP)= -648.1465120391, E(NUC)= 778.7209577965, 13 ITERS + $VEC + 1 1 3.39783064E-06-1.32535958E-04 3.40327460E-04 2.92040454E-04-7.44873216E-05 + 1 2-6.13655943E-03 8.70783479E-04-1.82858835E-03 7.13655716E-04-1.36889433E-05 + 1 3-1.14063215E-04 8.28213763E-05 4.51444589E-05-1.20796011E-05 1.91092917E-03 + 1 4-1.87608330E-03-6.26483358E-04 8.89950211E-05-4.07712665E-05-3.31784473E-04 + 1 5 1.79432648E-05-4.95782758E-05 2.50369708E-05 3.43315438E-03-1.87610917E-03 + 1 6-5.06210495E-04-2.57550706E-05 4.78836755E-06 5.17875882E-05-8.61392839E-05 + 1 7 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-8.8885816365E-05 1.1008865928E-04 +HYDROGEN 1. -6.3148746557E-06 3.9578207236E-05 3.3485080318E-05 +HYDROGEN 1. 4.2864422787E-05 -1.5854537975E-05 -7.3859998779E-05 +HYDROGEN 1. 4.5783075653E-05 4.5299537524E-05 3.9112988976E-05 +HYDROGEN 1. -3.7750449527E-06 -9.0249872534E-05 2.2414339084E-05 +HYDROGEN 1. -7.1005415934E-05 3.2940882266E-05 -4.3333917152E-05 +HYDROGEN 1. 1.3365371854E-05 3.3663712762E-05 -5.4631783146E-05 +HYDROGEN 1. 1.0231983274E-05 -4.3540939635E-05 1.1397848936E-05 +HYDROGEN 1. -1.9708795950E-05 2.6808982165E-05 4.1451537629E-05 + $END +-------------------- DATA FROM NSERCH= 29 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890198074 -0.1907152396 0.3222079944 + CARBON 6.0 0.8067207712 2.0778825924 -0.6619161911 + CARBON 6.0 2.8382280320 0.9379334211 -0.0011596549 + CARBON 6.0 2.1938876626 2.0767830955 -0.5015861272 + CARBON 6.0 -3.6424459372 0.9547324478 -0.0851524615 + CARBON 6.0 0.6891895895 -0.2186075543 0.1553149830 + CARBON 6.0 0.0598801332 0.9445969082 -0.3339745365 + OXYGEN 8.0 0.6073111153 -2.4645417560 1.0127159886 + OXYGEN 8.0 -1.9197757562 1.0812230914 1.6469772334 + OXYGEN 8.0 -1.3195913349 -1.5655212628 0.2074130303 + CARBON 6.0 0.0265280814 -1.4934945353 0.5061264790 + CARBON 6.0 -2.2531968259 1.0202687663 0.4695839344 + OXYGEN 8.0 -1.3243054862 1.0258045811 -0.5868741051 + HYDROGEN 1.0 -1.6566923850 -2.4433652371 0.4908201626 + HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186760 + HYDROGEN 1.0 0.2827642141 2.9478146969 -1.0397597844 + HYDROGEN 1.0 3.9143544413 0.9303843410 0.1331693262 + HYDROGEN 1.0 2.7656621555 2.9619425157 -0.7606627574 + HYDROGEN 1.0 -3.7550546370 0.0326546050 -0.6640344673 + HYDROGEN 1.0 -4.3648348560 0.9759497819 0.7311284015 + HYDROGEN 1.0 -3.8218066649 1.7946355028 -0.7641238560 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:02:39 2014 + C9H8O4 +E(R-B3LYP)= 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5.2597649804E-05 + $END +-------------------- DATA FROM NSERCH= 30 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0891603180 -0.1911188269 0.3214233057 + CARBON 6.0 0.8070317513 2.0781898227 -0.6615944048 + CARBON 6.0 2.8383678427 0.9375132135 -0.0014484486 + CARBON 6.0 2.1940733192 2.0767804751 -0.5014238391 + CARBON 6.0 -3.6423396512 0.9532207258 -0.0851444871 + CARBON 6.0 0.6891445435 -0.2185236953 0.1550010032 + CARBON 6.0 0.0600091559 0.9448163590 -0.3337909436 + OXYGEN 8.0 0.6068177402 -2.4640474187 1.0134966418 + OXYGEN 8.0 -1.9198211149 1.0813937445 1.6471168321 + OXYGEN 8.0 -1.3197503962 -1.5654379762 0.2067977776 + CARBON 6.0 0.0262991776 -1.4932396946 0.5061291467 + CARBON 6.0 -2.2532412069 1.0204357337 0.4697548894 + OXYGEN 8.0 -1.3241989175 1.0264485664 -0.5867434613 + HYDROGEN 1.0 -1.6568756449 -2.4431671261 0.4905166736 + HYDROGEN 1.0 2.5639767931 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0.9521885312 -0.0851051205 + CARBON 6.0 0.6890907496 -0.2184079950 0.1549014863 + CARBON 6.0 0.0601361593 0.9450227995 -0.3336210730 + OXYGEN 8.0 0.6063835550 -2.4636621142 1.0141139063 + OXYGEN 8.0 -1.9198146529 1.0813851529 1.6472451095 + OXYGEN 8.0 -1.3198200392 -1.5654252638 0.2061237043 + CARBON 6.0 0.0260553731 -1.4929662471 0.5063462727 + CARBON 6.0 -2.2532237110 1.0204122223 0.4698902044 + OXYGEN 8.0 -1.3241159767 1.0269310975 -0.5866287791 + HYDROGEN 1.0 -1.6569781656 -2.4431944419 0.4897331980 + HYDROGEN 1.0 2.5639724998 -1.0866485669 0.7051663420 + HYDROGEN 1.0 0.2829636970 2.9483275850 -1.0388775179 + HYDROGEN 1.0 3.9146606852 0.9301988382 0.1319865383 + HYDROGEN 1.0 2.7670358238 2.9615140475 -0.7596131193 + HYDROGEN 1.0 -3.7531956514 0.0287101873 -0.6620807159 + HYDROGEN 1.0 -4.3650104202 0.9740040384 0.7308287153 + HYDROGEN 1.0 -3.8224451032 1.7904083402 -0.7659125222 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:08:37 2014 + C9H8O4 +E(R-B3LYP)= 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4.9360261115E-05 + $END +-------------------- DATA FROM NSERCH= 32 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0892188130 -0.1916415558 0.3204140224 + CARBON 6.0 0.8074566893 2.0786479068 -0.6613046999 + CARBON 6.0 2.8385345429 0.9369448774 -0.0019896417 + CARBON 6.0 2.1944211742 2.0767212301 -0.5015083355 + CARBON 6.0 -3.6421509390 0.9511998795 -0.0850325058 + CARBON 6.0 0.6890100808 -0.2182417569 0.1549476695 + CARBON 6.0 0.0602593632 0.9453032881 -0.3334429627 + OXYGEN 8.0 0.6059356647 -2.4632761467 1.0146906033 + OXYGEN 8.0 -1.9198067452 1.0812213788 1.6473777707 + OXYGEN 8.0 -1.3198582144 -1.5653658054 0.2053581367 + CARBON 6.0 0.0257613493 -1.4926267832 0.5066975910 + CARBON 6.0 -2.2531674498 1.0202569841 0.4700090187 + OXYGEN 8.0 -1.3240326573 1.0274484721 -0.5864779133 + HYDROGEN 1.0 -1.6570178433 -2.4432824693 0.4884664588 + HYDROGEN 1.0 2.5640212937 -1.0867874931 0.7048551083 + HYDROGEN 1.0 0.2832523328 2.9485423272 -1.0388624998 + HYDROGEN 1.0 3.9147612429 0.9299807738 0.1315600354 + HYDROGEN 1.0 2.7676483447 2.9612427107 -0.7595393474 + HYDROGEN 1.0 -3.7527648660 0.0270064019 -0.6609331719 + HYDROGEN 1.0 -4.3650079528 0.9739305558 0.7307845933 + HYDROGEN 1.0 -3.8223226230 1.7885097817 -0.7669558540 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:11:36 2014 + C9H8O4 +E(R-B3LYP)= -648.1465143655, E(NUC)= 778.7264262571, 13 ITERS + $VEC + 1 1 3.46979198E-06-1.31675777E-04 3.40212242E-04 2.90792862E-04-7.54776246E-05 + 1 2-6.13155846E-03 8.68043016E-04-1.83209787E-03 7.07930143E-04-1.36342425E-05 + 1 3-1.13702430E-04 8.26272394E-05 4.50045936E-05-1.22485042E-05 1.90487772E-03 + 1 4-1.86494006E-03-6.21874326E-04 9.29996564E-05-4.07036915E-05-3.31216732E-04 + 1 5 1.79690925E-05-4.94251600E-05 2.54606201E-05 3.42905726E-03-1.87592588E-03 + 1 6-5.09122018E-04-2.58267509E-05 4.81111946E-06 5.17692435E-05-8.59365749E-05 + 1 7 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0.9502002401 -0.0849277606 + CARBON 6.0 0.6889254388 -0.2180517081 0.1551091100 + CARBON 6.0 0.0603548366 0.9456275686 -0.3332822213 + OXYGEN 8.0 0.6054722695 -2.4629661031 1.0151143374 + OXYGEN 8.0 -1.9198150684 1.0810737453 1.6475151695 + OXYGEN 8.0 -1.3198890589 -1.5652429560 0.2046335958 + CARBON 6.0 0.0254598488 -1.4922785682 0.5070544607 + CARBON 6.0 -2.2530828691 1.0200313012 0.4701084116 + OXYGEN 8.0 -1.3239455049 1.0279474083 -0.5862953059 + HYDROGEN 1.0 -1.6570319465 -2.4434408116 0.4868988022 + HYDROGEN 1.0 2.5640410123 -1.0868153743 0.7047246133 + HYDROGEN 1.0 0.2837078869 2.9487137789 -1.0391141441 + HYDROGEN 1.0 3.9148539688 0.9295842351 0.1313596506 + HYDROGEN 1.0 2.7680707408 2.9610407638 -0.7597074794 + HYDROGEN 1.0 -3.7525406907 0.0250946024 -0.6593982575 + HYDROGEN 1.0 -4.3649440046 0.9742958497 0.7308001355 + HYDROGEN 1.0 -3.8220675397 1.7863633576 -0.7682795304 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:14:35 2014 + C9H8O4 +E(R-B3LYP)= 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3.4379173712E-05 + $END +-------------------- DATA FROM NSERCH= 34 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890693472 -0.1919125014 0.3198350859 + CARBON 6.0 0.8078569580 2.0788592684 -0.6612965227 + CARBON 6.0 2.8387430989 0.9366324549 -0.0023695398 + CARBON 6.0 2.1949718866 2.0764966751 -0.5018009704 + CARBON 6.0 -3.6419479728 0.9493668597 -0.0848472116 + CARBON 6.0 0.6888568312 -0.2178862095 0.1553037631 + CARBON 6.0 0.0603914327 0.9459183643 -0.3331763309 + OXYGEN 8.0 0.6051539352 -2.4627978369 1.0152553044 + OXYGEN 8.0 -1.9198746317 1.0809894497 1.6476111131 + OXYGEN 8.0 -1.3199387820 -1.5650376288 0.2042357880 + CARBON 6.0 0.0252471421 -1.4920158874 0.5072677530 + CARBON 6.0 -2.2530271496 1.0197997925 0.4701623253 + OXYGEN 8.0 -1.3238753138 1.0283607787 -0.5861314494 + HYDROGEN 1.0 -1.6569983305 -2.4435431906 0.4855949754 + HYDROGEN 1.0 2.5639432147 -1.0868196265 0.7047461009 + HYDROGEN 1.0 0.2842211503 2.9488127640 -1.0394966282 + HYDROGEN 1.0 3.9149371026 0.9290588757 0.1313946048 + HYDROGEN 1.0 2.7682075749 2.9609582575 -0.7600129166 + HYDROGEN 1.0 -3.7525792667 0.0232601465 -0.6577009124 + HYDROGEN 1.0 -4.3648853771 0.9750564471 0.7308053335 + HYDROGEN 1.0 -3.8217498005 1.7843027413 -0.7697384068 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:17:32 2014 + C9H8O4 +E(R-B3LYP)= -648.1465151534, E(NUC)= 778.7490505216, 12 ITERS + $VEC + 1 1 3.42234581E-06-1.31822173E-04 3.39997465E-04 2.90143320E-04-7.60790608E-05 + 1 2-6.12361408E-03 8.66879066E-04-1.82869837E-03 7.03910902E-04-1.36070587E-05 + 1 3-1.13539703E-04 8.25048002E-05 4.50056380E-05-1.23206279E-05 1.90139805E-03 + 1 4-1.86208119E-03-6.19704965E-04 9.39879823E-05-4.06535204E-05-3.30797903E-04 + 1 5 1.79291715E-05-4.92931264E-05 2.56458983E-05 3.42299547E-03-1.87276660E-03 + 1 6-5.07353340E-04-2.62781497E-05 4.79020076E-06 5.15756883E-05-8.57749735E-05 + 1 7 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0.9487549257 -0.0848015325 + CARBON 6.0 0.6888173974 -0.2177633322 0.1554524799 + CARBON 6.0 0.0603854839 0.9461291559 -0.3331387353 + OXYGEN 8.0 0.6049540108 -2.4627508843 1.0151865147 + OXYGEN 8.0 -1.9199491894 1.0809515929 1.6476660277 + OXYGEN 8.0 -1.3200229405 -1.5647987932 0.2041732910 + CARBON 6.0 0.0251391837 -1.4918657874 0.5072818900 + CARBON 6.0 -2.2530044753 1.0195870072 0.4701862847 + OXYGEN 8.0 -1.3238212677 1.0286678704 -0.5860228293 + HYDROGEN 1.0 -1.6569788537 -2.4435833023 0.4848015205 + HYDROGEN 1.0 2.5637426133 -1.0868381073 0.7048456626 + HYDROGEN 1.0 0.2846636910 2.9488490965 -1.0398661428 + HYDROGEN 1.0 3.9150172442 0.9285641589 0.1315432767 + HYDROGEN 1.0 2.7681346079 2.9609860910 -0.7603225480 + HYDROGEN 1.0 -3.7528644247 0.0215790277 -0.6558861796 + HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672581 + HYDROGEN 1.0 -3.8213474937 1.7824220989 -0.7712988243 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:20:28 2014 + C9H8O4 +E(R-B3LYP)= 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2.0046592647E-05 2.3455082946E-05 + $END +-------------------- DATA FROM NSERCH= 36 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0889497893 -0.1918667644 0.3198608481 + CARBON 6.0 0.8081631981 2.0788778323 -0.6613366802 + CARBON 6.0 2.8389625307 0.9365396918 -0.0024665747 + CARBON 6.0 2.1954247925 2.0762844645 -0.5019489108 + CARBON 6.0 -3.6418402273 0.9483005700 -0.0847903163 + CARBON 6.0 0.6887871989 -0.2176572572 0.1555274244 + CARBON 6.0 0.0603639126 0.9462904833 -0.3331596643 + OXYGEN 8.0 0.6048331305 -2.4627281860 1.0150429159 + OXYGEN 8.0 -1.9200182376 1.0808062665 1.6476912361 + OXYGEN 8.0 -1.3201558755 -1.5645181739 0.2043549577 + CARBON 6.0 0.0251002597 -1.4917840315 0.5071261193 + CARBON 6.0 -2.2530126894 1.0193569383 0.4701980608 + OXYGEN 8.0 -1.3237773796 1.0289727278 -0.5859729089 + HYDROGEN 1.0 -1.6569770864 -2.4435146094 0.4844690733 + HYDROGEN 1.0 2.5634511819 -1.0869080239 0.7049596126 + HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631492 + HYDROGEN 1.0 3.9151054623 0.9281230650 0.1316597803 + HYDROGEN 1.0 2.7680288880 2.9610339321 -0.7605874403 + HYDROGEN 1.0 -3.7534175428 0.0198335431 -0.6536993377 + HYDROGEN 1.0 -4.3648829719 0.9779350686 0.7306550128 + HYDROGEN 1.0 -3.8207595763 1.7804754666 -0.7731995036 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:23:24 2014 + C9H8O4 +E(R-B3LYP)= -648.1465159384, E(NUC)= 778.7652109503, 12 ITERS + $VEC + 1 1 3.38859228E-06-1.32052089E-04 3.40123291E-04 2.90150399E-04-7.59473835E-05 + 1 2-6.12262484E-03 8.65838140E-04-1.82759930E-03 7.02633807E-04-1.36136666E-05 + 1 3-1.13615773E-04 8.25124403E-05 4.50634850E-05-1.23131322E-05 1.90116355E-03 + 1 4-1.86371764E-03-6.19939115E-04 9.32962863E-05-4.06638346E-05-3.30863582E-04 + 1 5 1.78645398E-05-4.93195312E-05 2.55847574E-05 3.42315995E-03-1.87190131E-03 + 1 6-5.05700965E-04-2.61884955E-05 4.77266389E-06 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0.9480102006 -0.0847814019 + CARBON 6.0 0.6887535655 -0.2175530978 0.1555076079 + CARBON 6.0 0.0603602919 0.9464071213 -0.3332464970 + OXYGEN 8.0 0.6047041084 -2.4626579602 1.0149704204 + OXYGEN 8.0 -1.9200083175 1.0804103573 1.6477018167 + OXYGEN 8.0 -1.3203340937 -1.5642439712 0.2046305132 + CARBON 6.0 0.0250867113 -1.4917411816 0.5068396040 + CARBON 6.0 -2.2530154618 1.0191079689 0.4702167614 + OXYGEN 8.0 -1.3237378542 1.0293081519 -0.5859968381 + HYDROGEN 1.0 -1.6570467639 -2.4433635484 0.4845240715 + HYDROGEN 1.0 2.5631413616 -1.0869933758 0.7050741618 + HYDROGEN 1.0 0.2852711382 2.9489056809 -1.0403534391 + HYDROGEN 1.0 3.9151928717 0.9278586727 0.1316363020 + HYDROGEN 1.0 2.7680533515 2.9610279433 -0.7607678734 + HYDROGEN 1.0 -3.7542396951 0.0179474529 -0.6509631377 + HYDROGEN 1.0 -4.3649340077 0.9803994706 0.7304990938 + HYDROGEN 1.0 -3.8199069726 1.7783660372 -0.7755394975 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:26:23 2014 + C9H8O4 +E(R-B3LYP)= 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1.8024105671E-05 + $END +-------------------- DATA FROM NSERCH= 38 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888721305 -0.1916479835 0.3203524201 + CARBON 6.0 0.8084402343 2.0790442676 -0.6613921700 + CARBON 6.0 2.8390758589 0.9363900555 -0.0025195283 + CARBON 6.0 2.1956507478 2.0762256137 -0.5020623296 + CARBON 6.0 -3.6417756641 0.9479454941 -0.0847441444 + CARBON 6.0 0.6887012626 -0.2174571300 0.1554099698 + CARBON 6.0 0.0603973763 0.9464739105 -0.3333801126 + OXYGEN 8.0 0.6045677455 -2.4624952768 1.0150765485 + OXYGEN 8.0 -1.9198754969 1.0797209035 1.6477041939 + OXYGEN 8.0 -1.3205006066 -1.5640638739 0.2047969981 + CARBON 6.0 0.0250559850 -1.4917065469 0.5065682219 + CARBON 6.0 -2.2529845541 1.0189224089 0.4702424183 + OXYGEN 8.0 -1.3237134255 1.0296367649 -0.5860893106 + HYDROGEN 1.0 -1.6571731940 -2.4431552791 0.4848248062 + HYDROGEN 1.0 2.5629438874 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7.2375378266E-05 4.7343807204E-07 +HYDROGEN 1. 1.5144362394E-05 -2.2428423190E-05 -4.6844500806E-05 +HYDROGEN 1. -3.5749779387E-05 -1.0927969824E-05 3.2488266320E-05 +HYDROGEN 1. 1.2656054748E-05 -1.3379907109E-05 -5.4803011133E-05 +HYDROGEN 1. -2.3619449358E-06 -4.0972789638E-05 2.2003667055E-05 +HYDROGEN 1. -5.4402433188E-05 3.4006819003E-05 -7.5060245783E-06 +HYDROGEN 1. -9.2401833751E-06 4.3115506040E-06 -6.5506444773E-06 +HYDROGEN 1. -5.2208988616E-06 -8.4328285795E-06 -1.9627907716E-06 +HYDROGEN 1. -9.8887161857E-06 1.3288149964E-05 1.6044581124E-05 + $END +-------------------- DATA FROM NSERCH= 39 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888149374 -0.1915420199 0.3206533010 + CARBON 6.0 0.8085025930 2.0791518543 -0.6614961003 + CARBON 6.0 2.8390302999 0.9363299378 -0.0025114507 + CARBON 6.0 2.1956355258 2.0762601433 -0.5021550742 + CARBON 6.0 -3.6417484475 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1.1352565467E-05 1.3799115815E-05 + $END +-------------------- DATA FROM NSERCH= 40 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0887324952 -0.1914517114 0.3209322439 + CARBON 6.0 0.8085347113 2.0792053235 -0.6616722683 + CARBON 6.0 2.8389606391 0.9363096228 -0.0024580203 + CARBON 6.0 2.1956150499 2.0762747346 -0.5022832469 + CARBON 6.0 -3.6417220400 0.9481294146 -0.0845383188 + CARBON 6.0 0.6885728089 -0.2173209981 0.1553100153 + CARBON 6.0 0.0605207528 0.9465227373 -0.3336173994 + OXYGEN 8.0 0.6043211271 -2.4621882501 1.0154184349 + OXYGEN 8.0 -1.9194346076 1.0783665075 1.6477195698 + OXYGEN 8.0 -1.3206255593 -1.5640553575 0.2045368254 + CARBON 6.0 0.0248774616 -1.4915808999 0.5065299893 + CARBON 6.0 -2.2528081940 1.0189948040 0.4702758738 + OXYGEN 8.0 -1.3237103674 1.0299894972 -0.5862683757 + HYDROGEN 1.0 -1.6574607070 -2.4428812002 0.4851919845 + HYDROGEN 1.0 2.5629826418 -1.0868229389 0.7055410476 + HYDROGEN 1.0 0.2851764004 2.9490777384 -1.0404519676 + HYDROGEN 1.0 3.9151733736 0.9283177674 0.1311360181 + HYDROGEN 1.0 2.7691373037 2.9604225930 -0.7609411414 + HYDROGEN 1.0 -3.7558831525 0.0146526920 -0.6448400961 + HYDROGEN 1.0 -4.3648541082 0.9863859981 0.7305131084 + HYDROGEN 1.0 -3.8180206655 1.7745419684 -0.7803337038 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:35:21 2014 + C9H8O4 +E(R-B3LYP)= -648.1465174255, E(NUC)= 778.7915574340, 13 ITERS + $VEC + 1 1 3.44487623E-06-1.31814410E-04 3.40388893E-04 2.90747487E-04-7.53028249E-05 + 1 2-6.13200075E-03 8.66088053E-04-1.83279841E-03 7.07918979E-04-1.36377805E-05 + 1 3-1.13682061E-04 8.25927081E-05 4.49158438E-05-1.22383210E-05 1.90646272E-03 + 1 4-1.86697532E-03-6.20863082E-04 9.22297177E-05-4.07285330E-05-3.31427032E-04 + 1 5 1.79754570E-05-4.94817039E-05 2.53657583E-05 3.43038340E-03-1.87695422E-03 + 1 6-5.07089350E-04-2.42672840E-05 4.81041401E-06 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-2.9701925308E-05 +HYDROGEN 1. 8.9017842531E-06 -1.5712729310E-05 -3.5495192949E-05 +HYDROGEN 1. -3.2987273346E-06 -1.5529665212E-06 -2.3443787985E-06 +HYDROGEN 1. -3.9860478763E-06 -2.0213029324E-05 -3.8245222602E-05 +HYDROGEN 1. 1.6242465897E-06 1.9815084317E-05 -1.1062696991E-05 +HYDROGEN 1. 1.8558395525E-05 -7.3671370744E-06 1.7586197523E-05 +HYDROGEN 1. -6.1015675319E-06 -3.2447976322E-06 8.2472802854E-06 +HYDROGEN 1. -2.0486897647E-06 -9.3643413185E-06 -1.5931571009E-07 +HYDROGEN 1. 1.2398751860E-06 8.6834984040E-06 1.0626957379E-05 + $END +-------------------- DATA FROM NSERCH= 41 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 + CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 + CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 + CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 + CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 + CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 + CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 + OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 + OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 + OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 + CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 + CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 + OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 + HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 + HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 + HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 + HYDROGEN 1.0 3.9151092654 0.9284356892 0.1312606987 + HYDROGEN 1.0 2.7693548244 2.9602441732 -0.7611681095 + HYDROGEN 1.0 -3.7559040038 0.0141887972 -0.6438564752 + HYDROGEN 1.0 -4.3647545607 0.9872023825 0.7306687400 + HYDROGEN 1.0 -3.8179246641 1.7739376775 -0.7809768136 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:38:18 2014 + C9H8O4 +E(R-B3LYP)= -648.1465175955, E(NUC)= 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5.1477051213E-06 6.2644643921E-06 + $END +----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH ----- +----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN ----- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 + CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 + CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 + CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 + CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 + CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 + CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 + OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 + OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 + OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 + CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 + CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 + OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 + HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 + HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 + HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 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b/kml-gamess-us/b3lyp/aspirin.inp new file mode 100644 index 0000000..2c4978c --- /dev/null +++ b/kml-gamess-us/b3lyp/aspirin.inp @@ -0,0 +1,36 @@ + $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + $basis gbasis=n31 ngauss=6 + $end + $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + $contrl dfttyp=b3lyp $end + $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 + RUNTYP=optimize nzvar=240 $END + $statpt nstep=500 $end + $GUESS GUESS=HUCKEL $END + $zmat auto=.t. dlc=.t. + $end + $DATA + C9H8O4 +C1 +CARBON 6.0 2.056390000 -0.165430000 0.397270000 +CARBON 6.0 0.688900000 2.028540000 -0.648160000 +CARBON 6.0 2.740710000 1.023270000 0.125330000 +CARBON 6.0 2.057340000 2.117820000 -0.400160000 +CARBON 6.0 -3.593960000 1.032090000 0.045890000 +CARBON 6.0 0.677380000 -0.275070000 0.150970000 +CARBON 6.0 0.002740000 0.842340000 -0.358870000 +OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 +OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 +OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 +CARBON 6.0 0.052780000 -1.588810000 0.449580000 +CARBON 6.0 -2.151990000 1.128410000 0.445130000 +OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 +HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 +HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 +HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 +HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 +HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 +HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 +HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 +HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + $END diff --git a/kml-gamess-us/b3lyp/aspirin.out b/kml-gamess-us/b3lyp/aspirin.out new file mode 100644 index 0000000..2076733 --- /dev/null +++ b/kml-gamess-us/b3lyp/aspirin.out @@ -0,0 +1,25847 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host fwnc7111 +under operating system Linux at Sat Jan 4 15:34:22 CET 2014 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/mapper/vg1-home 309637120 299541072 6951408 98% /home +GAMESS temporary binary files will be written to /home/kml +GAMESS supplementary output files will be written to /home/kml/tmp/qmspeedtest/kml-gamess-us/b3lyp +Copying input file aspirin.inp to your run's scratch directory... +cp aspirin.inp /home/kml/aspirin.F05 +unset echo +/usr/local/src/gamess-2012.05.01.r1/ddikick.x /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin -ddi 1 1 fwnc7111 -scr /home/kml + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin + + ****************************************************** + * GAMESS VERSION = 1 MAY 2012 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT LINUX VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, + ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, + MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, + NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, + SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, + JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, + TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: + ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + + EXECUTION OF GAMESS BEGUN Sat Jan 4 15:34:22 2014 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + INPUT CARD> $basis gbasis=n31 ngauss=6 + INPUT CARD> $end + INPUT CARD> $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + INPUT CARD> $contrl dfttyp=b3lyp $end + INPUT CARD> $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 + INPUT CARD> RUNTYP=optimize nzvar=240 $END + INPUT CARD> $statpt nstep=500 $end + INPUT CARD> $GUESS GUESS=HUCKEL $END + INPUT CARD> $zmat auto=.t. dlc=.t. + INPUT CARD> $end + INPUT CARD> $DATA + INPUT CARD> C9H8O4 + INPUT CARD>C1 + INPUT CARD>CARBON 6.0 2.056390000 -0.165430000 0.397270000 + INPUT CARD>CARBON 6.0 0.688900000 2.028540000 -0.648160000 + INPUT CARD>CARBON 6.0 2.740710000 1.023270000 0.125330000 + INPUT CARD>CARBON 6.0 2.057340000 2.117820000 -0.400160000 + INPUT CARD>CARBON 6.0 -3.593960000 1.032090000 0.045890000 + INPUT CARD>CARBON 6.0 0.677380000 -0.275070000 0.150970000 + INPUT CARD>CARBON 6.0 0.002740000 0.842340000 -0.358870000 + INPUT CARD>OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 + INPUT CARD>OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 + INPUT CARD>OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 + INPUT CARD>CARBON 6.0 0.052780000 -1.588810000 0.449580000 + INPUT CARD>CARBON 6.0 -2.151990000 1.128410000 0.445130000 + INPUT CARD>OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 + INPUT CARD>HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 + INPUT CARD>HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 + INPUT CARD>HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 + INPUT CARD>HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 + INPUT CARD>HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 + INPUT CARD>HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 + INPUT CARD>HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 + INPUT CARD>HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + INPUT CARD> $END + 90000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=N31 IGAUSS= 6 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + C9H8O4 + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + CARBON 6.0 3.8860136239 -0.3126173701 0.7507314431 + CARBON 6.0 1.3018322329 3.8333847551 -1.2248447962 + CARBON 6.0 5.1791909118 1.9336999115 0.2368393580 + CARBON 6.0 3.8878088636 4.0020994913 -0.7561927512 + CARBON 6.0 -6.7915996108 1.9503672947 0.0867195256 + CARBON 6.0 1.2800625896 -0.5198069274 0.2852919324 + CARBON 6.0 0.0051778492 1.5917917885 -0.6781659652 + OXYGEN 8.0 1.1960642694 -4.8098439675 1.7642481821 + OXYGEN 8.0 -3.3344592999 2.7070702719 2.9587628762 + OXYGEN 8.0 -2.3601543751 -3.1825064332 0.2451919469 + CARBON 6.0 0.0997397376 -3.0024155466 0.8495830096 + CARBON 6.0 -4.0666714283 2.1323857018 0.8411737289 + OXYGEN 8.0 -2.5731831857 1.5652978301 -1.2439121314 + HYDROGEN 1.0 -2.7902182154 -4.9153851639 0.7413772995 + HYDROGEN 1.0 4.9312021704 -1.9118924736 1.5171476120 + HYDROGEN 1.0 0.2968381582 5.4474375158 -1.9997647320 + HYDROGEN 1.0 7.1956419243 2.0621823814 0.6115909187 + HYDROGEN 1.0 4.8952217876 5.7462976807 -1.1603862428 + HYDROGEN 1.0 -7.2119502595 0.0387204855 -0.5723413099 + HYDROGEN 1.0 -7.9837143529 2.3544285054 1.7279654432 + HYDROGEN 1.0 -7.2054496021 3.3368025601 -1.3857738613 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7886300 * 1.3983036 * 2.4184967 * 5.7865341 + 2 CARB 2.7886300 * 0.0000000 2.4122145 * 1.3935935 * 4.4516859 + 3 CARB 1.3983036 * 2.4122145 * 0.0000000 1.3932602 * 6.3351742 + 4 CARB 2.4184967 * 1.3935935 * 1.3932602 * 0.0000000 5.7719115 + 5 CARB 5.7865341 4.4516859 6.3351742 5.7719115 0.0000000 + 6 CARB 1.4051168 * 2.4383110 * 2.4379653 * 2.8167280 * 4.4681153 + 7 CARB 2.4093207 * 1.4005623 * 2.7863354 * 2.4186639 * 3.6243740 + 8 OXYG 2.8244431 * 4.8399115 4.2226110 5.0549159 5.6082137 + 9 OXYG 4.3032603 3.3579354 4.7475549 4.3521138 2.4118557 * + 10 OXYG 3.6473500 4.2595936 4.8215385 5.0662574 3.5894141 + 11 CARB 2.4582921 * 3.8333931 3.7620563 4.2987702 4.5089683 + 12 CARB 4.4030415 3.1742988 4.9042675 4.4058945 1.4993157 * + 13 OXYG 3.7127881 2.3760192 * 4.1810913 3.6632022 2.3495646 * + 14 HYDR 4.2911554 5.2158702 5.5670857 5.9484865 4.2194441 + 15 HYDR 1.0893206 * 3.8777919 2.1488290 * 3.3979627 6.5751685 + 16 HYDR 3.8751402 1.0865132 * 3.3960697 2.1515168 * 4.3259671 + 17 HYDR 2.1568549 * 3.3985643 1.0874588 * 2.1544644 * 7.4071758 + 18 HYDR 3.4041082 2.1544624 * 2.1540036 * 1.0871316 * 6.5358458 + 19 HYDR 5.9172988 4.9446151 6.6471509 6.2377143 1.0929079 * + 20 HYDR 6.4585333 5.2152230 7.0135961 6.4771582 1.0945263 * + 21 HYDR 6.2814806 4.5103269 6.6512526 5.8902771 1.0924289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4051168 * 2.4093207 * 2.8244431 * 4.3032603 3.6473500 + 2 CARB 2.4383110 * 1.4005623 * 4.8399115 3.3579354 4.2595936 + 3 CARB 2.4379653 * 2.7863354 * 4.2226110 4.7475549 4.8215385 + 4 CARB 2.8167280 * 2.4186639 * 5.0549159 4.3521138 5.0662574 + 5 CARB 4.4681153 3.6243740 5.6082137 2.4118557 * 3.5894141 + 6 CARB 0.0000000 1.4013140 * 2.4017178 * 3.2985191 2.3867452 * + 7 CARB 1.4013140 * 0.0000000 3.6801429 2.6787177 * 2.8615384 * + 8 OXYG 2.4017178 * 3.6801429 0.0000000 4.6872234 2.2201777 * + 9 OXYG 3.2985191 2.6787177 * 4.6872234 0.0000000 3.4700413 + 10 OXYG 2.3867452 * 2.8615384 * 2.2201777 * 3.4700413 0.0000000 + 11 CARB 1.4849936 * 2.5625350 * 1.2188708 * 3.6982104 1.3438185 * + 12 CARB 3.1720058 2.3175663 * 4.6357560 1.2240570 * 2.9707293 * + 13 OXYG 2.4556122 * 1.3969394 * 4.2300659 2.3395179 * 2.6355183 * + 14 HYDR 3.1793076 3.8222826 2.1785047 * 4.2106958 0.9806246 * + 15 HYDR 2.1680897 * 3.4032689 2.5051073 * 5.0683533 3.9739841 + 16 HYDR 3.4211307 2.1623670 * 5.8013908 3.5609709 4.9237767 + 17 HYDR 3.4199436 3.8737623 4.8657926 5.7192318 5.7715326 + 18 HYDR 3.9038589 3.4050813 6.1181079 5.1287062 6.1334286 + 19 HYDR 4.5262993 3.9069686 5.2828466 3.1137809 3.1120206 + 20 HYDR 5.1891786 4.4335290 6.1620516 2.5518632 * 4.2492865 + 21 HYDR 5.0109988 3.9436638 6.4132249 3.0972075 4.3841409 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4582921 * 4.4030415 3.7127881 4.2911554 1.0893206 * + 2 CARB 3.8333931 3.1742988 2.3760192 * 5.2158702 3.8777919 + 3 CARB 3.7620563 4.9042675 4.1810913 5.5670857 2.1488290 * + 4 CARB 4.2987702 4.4058945 3.6632022 5.9484865 3.3979627 + 5 CARB 4.5089683 1.4993157 * 2.3495646 * 4.2194441 6.5751685 + 6 CARB 1.4849936 * 3.1720058 2.4556122 * 3.1793076 2.1680897 * + 7 CARB 2.5625350 * 2.3175663 * 1.3969394 * 3.8222826 3.4032689 + 8 OXYG 1.2188708 * 4.6357560 4.2300659 2.1785047 * 2.5051073 * + 9 OXYG 3.6982104 1.2240570 * 2.3395179 * 4.2106958 5.0683533 + 10 OXYG 1.3438185 * 2.9707293 * 2.6355183 * 0.9806246 * 3.9739841 + 11 CARB 0.0000000 3.4991878 3.0117227 1.8348811 * 2.6447172 * + 12 CARB 3.4991878 0.0000000 1.3900026 * 3.7905630 5.2325665 + 13 OXYG 3.0117227 1.3900026 * 0.0000000 3.5885760 4.6141738 + 14 HYDR 1.8348811 * 3.7905630 3.5885760 0.0000000 4.4034136 + 15 HYDR 2.6447172 * 5.2325665 4.6141738 4.4034136 0.0000000 + 16 HYDR 4.7200014 3.2663877 2.5859038 * 5.9029211 4.9642845 + 17 HYDR 4.6150391 5.9611139 5.2684301 6.4468623 2.4674072 * + 18 HYDR 5.3855741 5.2220473 4.5294855 7.0273897 4.2931364 + 19 HYDR 4.2575323 2.1347720 * 2.6085597 * 3.5820545 6.6015155 + 20 HYDR 5.1526096 2.1285117 * 3.2931934 4.7565926 7.1983864 + 21 HYDR 5.2532217 2.1339589 * 2.6255003 * 5.0789340 7.1639356 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8751402 2.1568549 * 3.4041082 5.9172988 6.4585333 + 2 CARB 1.0865132 * 3.3985643 2.1544624 * 4.9446151 5.2152230 + 3 CARB 3.3960697 1.0874588 * 2.1540036 * 6.6471509 7.0135961 + 4 CARB 2.1515168 * 2.1544644 * 1.0871316 * 6.2377143 6.4771582 + 5 CARB 4.3259671 7.4071758 6.5358458 1.0929079 * 1.0945263 * + 6 CARB 3.4211307 3.4199436 3.9038589 4.5262993 5.1891786 + 7 CARB 2.1623670 * 3.8737623 3.4050813 3.9069686 4.4335290 + 8 OXYG 5.8013908 4.8657926 6.1181079 5.2828466 6.1620516 + 9 OXYG 3.5609709 5.7192318 5.1287062 3.1137809 2.5518632 * + 10 OXYG 4.9237767 5.7715326 6.1334286 3.1120206 4.2492865 + 11 CARB 4.7200014 4.6150391 5.3855741 4.2575323 5.1526096 + 12 CARB 3.2663877 5.9611139 5.2220473 2.1347720 * 2.1285117 * + 13 OXYG 2.5859038 * 5.2684301 4.5294855 2.6085597 * 3.2931934 + 14 HYDR 5.9029211 6.4468623 7.0273897 3.5820545 4.7565926 + 15 HYDR 4.9642845 2.4674072 * 4.2931364 6.6015155 7.1983864 + 16 HYDR 0.0000000 4.2949058 2.4786182 * 4.9549096 5.0765236 + 17 HYDR 4.2949058 0.0000000 2.4823175 * 7.7244438 8.0557492 + 18 HYDR 2.4786182 * 2.4823175 * 0.0000000 7.0899058 7.2114715 + 19 HYDR 4.9549096 7.7244438 7.0899058 0.0000000 1.7748777 * + 20 HYDR 5.0765236 8.0557492 7.2114715 1.7748777 * 0.0000000 + 21 HYDR 4.1369372 7.7231885 6.5301998 1.7975724 * 1.7761862 * + + 21 HYDR + + 1 CARB 6.2814806 + 2 CARB 4.5103269 + 3 CARB 6.6512526 + 4 CARB 5.8902771 + 5 CARB 1.0924289 * + 6 CARB 5.0109988 + 7 CARB 3.9436638 + 8 OXYG 6.4132249 + 9 OXYG 3.0972075 + 10 OXYG 4.3841409 + 11 CARB 5.2532217 + 12 CARB 2.1339589 * + 13 OXYG 2.6255003 * + 14 HYDR 5.0789340 + 15 HYDR 7.1639356 + 16 HYDR 4.1369372 + 17 HYDR 7.7231885 + 18 HYDR 6.5301998 + 19 HYDR 1.7975724 * + 20 HYDR 1.7761862 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + CARBON + + 1 S 1 3047.5248800 0.001834737132 + 1 S 2 457.3695180 0.014037322813 + 1 S 3 103.9486850 0.068842622264 + 1 S 4 29.2101553 0.232184443216 + 1 S 5 9.2866630 0.467941348435 + 1 S 6 3.1639270 0.362311985337 + + 2 L 7 7.8682723 -0.119332419775 0.068999066591 + 2 L 8 1.8812885 -0.160854151696 0.316423960957 + 2 L 9 0.5442493 1.143456437840 0.744308290898 + + 3 L 10 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 4 S 11 3047.5248800 0.001834737132 + 4 S 12 457.3695180 0.014037322813 + 4 S 13 103.9486850 0.068842622264 + 4 S 14 29.2101553 0.232184443216 + 4 S 15 9.2866630 0.467941348435 + 4 S 16 3.1639270 0.362311985337 + + 5 L 17 7.8682723 -0.119332419775 0.068999066591 + 5 L 18 1.8812885 -0.160854151696 0.316423960957 + 5 L 19 0.5442493 1.143456437840 0.744308290898 + + 6 L 20 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 7 S 21 3047.5248800 0.001834737132 + 7 S 22 457.3695180 0.014037322813 + 7 S 23 103.9486850 0.068842622264 + 7 S 24 29.2101553 0.232184443216 + 7 S 25 9.2866630 0.467941348435 + 7 S 26 3.1639270 0.362311985337 + + 8 L 27 7.8682723 -0.119332419775 0.068999066591 + 8 L 28 1.8812885 -0.160854151696 0.316423960957 + 8 L 29 0.5442493 1.143456437840 0.744308290898 + + 9 L 30 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 10 S 31 3047.5248800 0.001834737132 + 10 S 32 457.3695180 0.014037322813 + 10 S 33 103.9486850 0.068842622264 + 10 S 34 29.2101553 0.232184443216 + 10 S 35 9.2866630 0.467941348435 + 10 S 36 3.1639270 0.362311985337 + + 11 L 37 7.8682723 -0.119332419775 0.068999066591 + 11 L 38 1.8812885 -0.160854151696 0.316423960957 + 11 L 39 0.5442493 1.143456437840 0.744308290898 + + 12 L 40 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 13 S 41 3047.5248800 0.001834737132 + 13 S 42 457.3695180 0.014037322813 + 13 S 43 103.9486850 0.068842622264 + 13 S 44 29.2101553 0.232184443216 + 13 S 45 9.2866630 0.467941348435 + 13 S 46 3.1639270 0.362311985337 + + 14 L 47 7.8682723 -0.119332419775 0.068999066591 + 14 L 48 1.8812885 -0.160854151696 0.316423960957 + 14 L 49 0.5442493 1.143456437840 0.744308290898 + + 15 L 50 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 16 S 51 3047.5248800 0.001834737132 + 16 S 52 457.3695180 0.014037322813 + 16 S 53 103.9486850 0.068842622264 + 16 S 54 29.2101553 0.232184443216 + 16 S 55 9.2866630 0.467941348435 + 16 S 56 3.1639270 0.362311985337 + + 17 L 57 7.8682723 -0.119332419775 0.068999066591 + 17 L 58 1.8812885 -0.160854151696 0.316423960957 + 17 L 59 0.5442493 1.143456437840 0.744308290898 + + 18 L 60 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 19 S 61 3047.5248800 0.001834737132 + 19 S 62 457.3695180 0.014037322813 + 19 S 63 103.9486850 0.068842622264 + 19 S 64 29.2101553 0.232184443216 + 19 S 65 9.2866630 0.467941348435 + 19 S 66 3.1639270 0.362311985337 + + 20 L 67 7.8682723 -0.119332419775 0.068999066591 + 20 L 68 1.8812885 -0.160854151696 0.316423960957 + 20 L 69 0.5442493 1.143456437840 0.744308290898 + + 21 L 70 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 22 S 71 5484.6716600 0.001831074430 + 22 S 72 825.2349460 0.013950172200 + 22 S 73 188.0469580 0.068445078098 + 22 S 74 52.9645000 0.232714335992 + 22 S 75 16.8975704 0.470192897984 + 22 S 76 5.7996353 0.358520852987 + + 23 L 77 15.5396162 -0.110777549525 0.070874268231 + 23 L 78 3.5999336 -0.148026262701 0.339752839147 + 23 L 79 1.0137618 1.130767015354 0.727158577316 + + 24 L 80 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 25 S 81 5484.6716600 0.001831074430 + 25 S 82 825.2349460 0.013950172200 + 25 S 83 188.0469580 0.068445078098 + 25 S 84 52.9645000 0.232714335992 + 25 S 85 16.8975704 0.470192897984 + 25 S 86 5.7996353 0.358520852987 + + 26 L 87 15.5396162 -0.110777549525 0.070874268231 + 26 L 88 3.5999336 -0.148026262701 0.339752839147 + 26 L 89 1.0137618 1.130767015354 0.727158577316 + + 27 L 90 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 28 S 91 5484.6716600 0.001831074430 + 28 S 92 825.2349460 0.013950172200 + 28 S 93 188.0469580 0.068445078098 + 28 S 94 52.9645000 0.232714335992 + 28 S 95 16.8975704 0.470192897984 + 28 S 96 5.7996353 0.358520852987 + + 29 L 97 15.5396162 -0.110777549525 0.070874268231 + 29 L 98 3.5999336 -0.148026262701 0.339752839147 + 29 L 99 1.0137618 1.130767015354 0.727158577316 + + 30 L 100 0.2700058 1.000000000000 1.000000000000 + + CARBON + + 31 S 101 3047.5248800 0.001834737132 + 31 S 102 457.3695180 0.014037322813 + 31 S 103 103.9486850 0.068842622264 + 31 S 104 29.2101553 0.232184443216 + 31 S 105 9.2866630 0.467941348435 + 31 S 106 3.1639270 0.362311985337 + + 32 L 107 7.8682723 -0.119332419775 0.068999066591 + 32 L 108 1.8812885 -0.160854151696 0.316423960957 + 32 L 109 0.5442493 1.143456437840 0.744308290898 + + 33 L 110 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 34 S 111 3047.5248800 0.001834737132 + 34 S 112 457.3695180 0.014037322813 + 34 S 113 103.9486850 0.068842622264 + 34 S 114 29.2101553 0.232184443216 + 34 S 115 9.2866630 0.467941348435 + 34 S 116 3.1639270 0.362311985337 + + 35 L 117 7.8682723 -0.119332419775 0.068999066591 + 35 L 118 1.8812885 -0.160854151696 0.316423960957 + 35 L 119 0.5442493 1.143456437840 0.744308290898 + + 36 L 120 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 37 S 121 5484.6716600 0.001831074430 + 37 S 122 825.2349460 0.013950172200 + 37 S 123 188.0469580 0.068445078098 + 37 S 124 52.9645000 0.232714335992 + 37 S 125 16.8975704 0.470192897984 + 37 S 126 5.7996353 0.358520852987 + + 38 L 127 15.5396162 -0.110777549525 0.070874268231 + 38 L 128 3.5999336 -0.148026262701 0.339752839147 + 38 L 129 1.0137618 1.130767015354 0.727158577316 + + 39 L 130 0.2700058 1.000000000000 1.000000000000 + + HYDROGEN + + 40 S 131 18.7311370 0.033494604338 + 40 S 132 2.8253944 0.234726953484 + 40 S 133 0.6401217 0.813757326146 + + 41 S 134 0.1612778 1.000000000000 + + HYDROGEN + + 42 S 135 18.7311370 0.033494604338 + 42 S 136 2.8253944 0.234726953484 + 42 S 137 0.6401217 0.813757326146 + + 43 S 138 0.1612778 1.000000000000 + + HYDROGEN + + 44 S 139 18.7311370 0.033494604338 + 44 S 140 2.8253944 0.234726953484 + 44 S 141 0.6401217 0.813757326146 + + 45 S 142 0.1612778 1.000000000000 + + HYDROGEN + + 46 S 143 18.7311370 0.033494604338 + 46 S 144 2.8253944 0.234726953484 + 46 S 145 0.6401217 0.813757326146 + + 47 S 146 0.1612778 1.000000000000 + + HYDROGEN + + 48 S 147 18.7311370 0.033494604338 + 48 S 148 2.8253944 0.234726953484 + 48 S 149 0.6401217 0.813757326146 + + 49 S 150 0.1612778 1.000000000000 + + HYDROGEN + + 50 S 151 18.7311370 0.033494604338 + 50 S 152 2.8253944 0.234726953484 + 50 S 153 0.6401217 0.813757326146 + + 51 S 154 0.1612778 1.000000000000 + + HYDROGEN + + 52 S 155 18.7311370 0.033494604338 + 52 S 156 2.8253944 0.234726953484 + 52 S 157 0.6401217 0.813757326146 + + 53 S 158 0.1612778 1.000000000000 + + HYDROGEN + + 54 S 159 18.7311370 0.033494604338 + 54 S 160 2.8253944 0.234726953484 + 54 S 161 0.6401217 0.813757326146 + + 55 S 162 0.1612778 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 55 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 133 + NUMBER OF ELECTRONS = 94 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 47 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 47 + TOTAL NUMBER OF ATOMS = 21 + THE NUCLEAR REPULSION ENERGY IS 782.6612221314 + + LEBEDEV GRID-BASED DFT OPTIONS + ------------------------------ + DFTTYP=B3LYP + NRAD = 96 NLEB = 302 + NRAD0 = 24 NLEB0 = 110 + SWOFF = 5.00E-03 (PURE SCF -> DFT) + SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) + THRESH= 0.00E+00 GTHRE= 1.00E+00 + + GRIMME'S EMPIRICAL DISPERSION CORRECTION= F + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=B3LYP TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 240 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 90000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 90000000 WORDS. + TIMLIM= 60000.00 MINUTES, OR 41.7 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + DIIS IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 133 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = T AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + + ----------------------------------------------- + STATISTICS ON AUTOMATIC COORDINATE GENERATION + ----------------------------------------------- + NUMBER OF USER SPECIFIED BONDS 0 + NUMBER OF BONDS 21 + NUMBER OF ANGLES 32 + NUMBER OF TORSIONS 40 + NUMBER OF EXTRA COORD. 0 + NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 + NUMBER OF CONSTRAINED COORD. 0 + + TOTAL NUMBER OF PRIMITIVES 93 + ----------------------------------------------- + + --- ENCODED Z MATRIX --- + COORD TYPE I J K L M N + 1 1 1 15 + 2 1 1 6 + 3 1 1 3 + 4 1 2 7 + 5 1 2 4 + 6 1 2 16 + 7 1 3 4 + 8 1 3 17 + 9 1 4 18 + 10 1 5 20 + 11 1 5 12 + 12 1 5 21 + 13 1 5 19 + 14 1 6 11 + 15 1 6 7 + 16 1 7 13 + 17 1 8 11 + 18 1 9 12 + 19 1 10 14 + 20 1 10 11 + 21 1 12 13 + 22 2 1 3 17 + 23 2 1 3 4 + 24 2 1 6 11 + 25 2 1 6 7 + 26 2 2 7 13 + 27 2 2 4 3 + 28 2 2 7 6 + 29 2 2 4 18 + 30 2 3 1 6 + 31 2 3 1 15 + 32 2 3 4 18 + 33 2 4 3 17 + 34 2 4 2 16 + 35 2 4 2 7 + 36 2 5 12 13 + 37 2 5 12 9 + 38 2 6 11 8 + 39 2 6 7 13 + 40 2 6 1 15 + 41 2 6 11 10 + 42 2 7 13 12 + 43 2 7 6 11 + 44 2 7 2 16 + 45 2 8 11 10 + 46 2 9 12 13 + 47 2 11 10 14 + 48 2 12 5 19 + 49 2 12 5 21 + 50 2 12 5 20 + 51 2 19 5 21 + 52 2 19 5 20 + 53 2 20 5 21 + 54 3 1 6 7 13 + 55 3 1 3 4 18 + 56 3 1 6 7 2 + 57 3 1 3 4 2 + 58 3 1 6 11 10 + 59 3 1 6 11 8 + 60 3 2 7 6 11 + 61 3 2 4 3 17 + 62 3 2 7 13 12 + 63 3 3 1 6 7 + 64 3 3 4 2 16 + 65 3 3 4 2 7 + 66 3 3 1 6 11 + 67 3 4 2 7 13 + 68 3 4 3 1 15 + 69 3 4 2 7 6 + 70 3 4 3 1 6 + 71 3 5 12 13 7 + 72 3 6 11 10 14 + 73 3 6 7 13 12 + 74 3 6 7 2 16 + 75 3 6 1 3 17 + 76 3 7 6 11 10 + 77 3 7 6 11 8 + 78 3 7 2 4 18 + 79 3 7 6 1 15 + 80 3 7 13 12 9 + 81 3 8 11 10 14 + 82 3 9 12 5 19 + 83 3 9 12 5 21 + 84 3 9 12 5 20 + 85 3 11 6 1 15 + 86 3 11 6 7 13 + 87 3 13 12 5 19 + 88 3 13 12 5 21 + 89 3 13 12 5 20 + 90 3 13 7 2 16 + 91 3 15 1 3 17 + 92 3 16 2 4 18 + 93 3 17 3 4 18 + + INDEP./SYM. INTERNAL COORDINATES + -------------------------------- + CRD 1= 0.1960 ( 15) -0.3007 ( 24) -0.4223 ( 26) -0.1242 ( 38) 0.4903 ( 39) + 0.1966 ( 41) 0.1629 ( 42) 0.3805 ( 43) 0.1251 ( 62) -0.2707 ( 71) + 0.1414 ( 73) -0.1593 ( 80) + CRD 2= -0.3044 ( 36) 0.7977 ( 42) 0.2132 ( 46) -0.1865 ( 54) -0.1516 ( 62) + 0.1707 ( 67) -0.1774 ( 86) 0.1203 ( 90) + CRD 3= -0.1175 ( 3) 0.1672 ( 4) 0.1374 ( 5) 0.1192 ( 11) 0.1077 ( 15) + 0.1849 ( 16) 0.1303 ( 21) -0.3676 ( 24) 0.3228 ( 26) -0.1471 ( 28) + 0.1907 ( 36) -0.1161 ( 37) -0.1551 ( 38) -0.1761 ( 39) 0.2107 ( 41) + 0.2749 ( 43) 0.1375 ( 49) 0.1490 ( 62) 0.3442 ( 71) 0.1639 ( 73) + 0.2825 ( 80) + CRD 4= -0.1400 ( 4) 0.1763 ( 24) -0.1298 ( 26) -0.1760 ( 36) -0.1124 ( 41) + -0.1238 ( 43) 0.1077 ( 46) -0.1041 ( 48) 0.1019 ( 58) 0.1157 ( 60) + 0.5007 ( 62) 0.2150 ( 71) 0.5172 ( 73) 0.3044 ( 80) 0.1045 ( 87) + 0.1351 ( 88) + CRD 5= 0.1666 ( 2) 0.2523 ( 11) -0.1112 ( 14) 0.3550 ( 16) 0.2519 ( 21) + 0.1708 ( 24) -0.1488 ( 28) 0.3924 ( 36) -0.2407 ( 37) 0.1535 ( 38) + 0.1637 ( 39) -0.2769 ( 41) 0.1860 ( 42) -0.2705 ( 43) 0.1227 ( 45) + -0.1521 ( 46) 0.1500 ( 48) -0.1199 ( 71) + CRD 6= -0.2756 ( 2) -0.1765 ( 3) -0.1457 ( 4) -0.4308 ( 14) -0.1607 ( 15) + -0.1198 ( 19) -0.1458 ( 20) -0.2149 ( 24) 0.2081 ( 25) 0.1238 ( 31) + -0.1786 ( 36) -0.1837 ( 41) 0.2254 ( 45) 0.1501 ( 46) -0.1172 ( 49) + 0.1050 ( 54) 0.1079 ( 56) 0.2052 ( 58) 0.1711 ( 60) -0.1542 ( 66) + -0.1017 ( 71) -0.1737 ( 72) 0.1447 ( 76) 0.1682 ( 86) + CRD 7= 0.1535 ( 2) 0.1220 ( 3) 0.1727 ( 4) 0.3207 ( 14) 0.1225 ( 20) + 0.2010 ( 21) 0.1291 ( 24) -0.1524 ( 25) -0.1154 ( 36) 0.1534 ( 41) + -0.1723 ( 45) 0.1644 ( 46) 0.1482 ( 54) 0.1564 ( 56) 0.2814 ( 58) + 0.2307 ( 60) -0.1547 ( 62) -0.1453 ( 63) -0.2135 ( 66) -0.2338 ( 72) + -0.1472 ( 73) 0.2072 ( 76) -0.1373 ( 85) 0.2225 ( 86) + CRD 8= 0.2226 ( 4) 0.1170 ( 5) -0.2459 ( 15) 0.1945 ( 26) 0.1051 ( 29) + -0.1817 ( 39) 0.1370 ( 41) 0.3654 ( 48) -0.3987 ( 49) 0.1510 ( 62) + -0.3117 ( 71) 0.1387 ( 73) 0.2255 ( 87) 0.2325 ( 88) 0.3376 ( 89) + CRD 9= 0.1461 ( 4) 0.1171 ( 15) 0.1861 ( 17) 0.3353 ( 20) -0.1084 ( 24) + -0.1674 ( 38) -0.2558 ( 41) 0.1621 ( 43) 0.4232 ( 45) 0.6523 ( 47) + CRD 10= 0.4394 ( 11) 0.1081 ( 18) -0.1364 ( 36) 0.4697 ( 37) -0.1237 ( 42) + -0.3334 ( 46) 0.5480 ( 50) -0.1865 ( 52) -0.1873 ( 53) + CRD 11= 0.2341 ( 2) -0.2693 ( 4) -0.1378 ( 6) 0.1680 ( 8) -0.1281 ( 14) + -0.2790 ( 15) -0.1987 ( 17) 0.1293 ( 19) 0.2786 ( 20) 0.1337 ( 22) + -0.2162 ( 23) 0.1490 ( 35) -0.4424 ( 38) 0.3327 ( 41) -0.1111 ( 43) + -0.2381 ( 44) 0.1098 ( 45) 0.1882 ( 47) + CRD 12= 0.1603 ( 3) 0.1847 ( 7) 0.1531 ( 11) -0.2980 ( 21) 0.1319 ( 31) + 0.1331 ( 32) 0.1009 ( 36) 0.1202 ( 37) -0.1533 ( 40) -0.2212 ( 46) + 0.2159 ( 48) 0.1126 ( 49) -0.1959 ( 50) -0.1358 ( 51) -0.1660 ( 54) + 0.2865 ( 58) 0.1335 ( 59) -0.1796 ( 66) 0.2456 ( 67) 0.1743 ( 69) + 0.1552 ( 70) -0.2092 ( 72) 0.1768 ( 75) 0.1716 ( 76) -0.1464 ( 78) + 0.1502 ( 90) + CRD 13= 0.1264 ( 2) -0.2931 ( 3) -0.2145 ( 5) -0.4588 ( 7) -0.1503 ( 8) + -0.2303 ( 9) -0.1719 ( 21) 0.1120 ( 22) 0.1538 ( 27) -0.2188 ( 31) + -0.2340 ( 32) -0.1676 ( 33) -0.1320 ( 34) -0.1021 ( 38) 0.2818 ( 40) + 0.1719 ( 44) -0.1215 ( 50) 0.1393 ( 58) 0.1134 ( 67) + CRD 14= -0.3214 ( 3) 0.4205 ( 5) 0.1066 ( 6) -0.3051 ( 22) -0.1082 ( 27) + 0.2985 ( 29) 0.1125 ( 30) -0.3194 ( 31) -0.1903 ( 32) 0.2365 ( 33) + 0.3420 ( 34) 0.2069 ( 40) -0.2728 ( 44) + CRD 15= 0.2470 ( 1) 0.2026 ( 2) -0.1185 ( 3) 0.2131 ( 6) 0.3860 ( 7) + 0.2407 ( 15) -0.2505 ( 22) 0.1292 ( 25) 0.1696 ( 27) -0.3231 ( 29) + -0.2081 ( 30) 0.1534 ( 32) 0.2062 ( 33) -0.1888 ( 35) -0.1237 ( 38) + 0.2903 ( 40) 0.1388 ( 41) 0.2166 ( 44) 0.1323 ( 48) -0.1570 ( 49) + CRD 16= 0.2402 ( 1) 0.1122 ( 2) 0.2465 ( 3) 0.2795 ( 5) 0.2353 ( 6) + 0.1935 ( 15) 0.2765 ( 22) 0.1396 ( 25) 0.1570 ( 27) 0.2163 ( 29) + -0.2092 ( 30) 0.2494 ( 31) -0.3733 ( 32) -0.3310 ( 33) 0.2588 ( 34) + -0.2063 ( 35) -0.1029 ( 49) + CRD 17= 0.1385 ( 8) -0.2420 ( 11) 0.1230 ( 16) -0.1412 ( 18) -0.1371 ( 23) + -0.1301 ( 28) 0.1150 ( 30) -0.1007 ( 34) -0.2252 ( 48) -0.1893 ( 49) + 0.1728 ( 50) 0.1860 ( 51) -0.1269 ( 55) -0.1609 ( 56) -0.1340 ( 57) + 0.2486 ( 58) 0.2902 ( 59) -0.1992 ( 60) 0.1158 ( 66) 0.1393 ( 74) + 0.2865 ( 76) 0.3281 ( 77) 0.1065 ( 79) 0.1416 ( 85) + CRD 18= -0.1073 ( 1) 0.1403 ( 2) 0.1374 ( 5) 0.2603 ( 8) -0.1127 ( 9) + -0.2155 ( 11) 0.1033 ( 15) -0.1514 ( 18) -0.2355 ( 21) 0.1210 ( 22) + -0.2476 ( 23) 0.1656 ( 27) -0.1710 ( 28) -0.1018 ( 29) 0.1520 ( 30) + 0.1266 ( 33) 0.1093 ( 37) 0.1384 ( 38) -0.1220 ( 41) -0.1117 ( 42) + -0.2169 ( 49) 0.1121 ( 53) -0.1438 ( 58) -0.2105 ( 59) 0.1281 ( 60) + -0.1510 ( 66) 0.1379 ( 67) -0.2103 ( 76) -0.2770 ( 77) -0.1062 ( 78) + -0.1249 ( 85) + CRD 19= 0.2835 ( 4) 0.1040 ( 6) 0.1098 ( 9) -0.1154 ( 11) 0.1320 ( 12) + -0.1479 ( 13) -0.1145 ( 14) -0.1261 ( 18) -0.1083 ( 21) -0.1223 ( 34) + 0.1478 ( 44) -0.4872 ( 48) 0.3284 ( 49) 0.2026 ( 52) -0.1450 ( 53) + -0.2764 ( 71) -0.1063 ( 77) -0.1978 ( 80) 0.1015 ( 83) 0.1672 ( 87) + 0.1781 ( 88) 0.1400 ( 89) + CRD 20= 0.1355 ( 1) -0.1062 ( 5) -0.1621 ( 6) -0.2438 ( 8) 0.1777 ( 9) + 0.1385 ( 10) -0.1463 ( 11) -0.1068 ( 12) -0.3185 ( 18) -0.1010 ( 22) + 0.2144 ( 23) -0.2006 ( 27) -0.1253 ( 30) 0.1075 ( 32) -0.1134 ( 33) + 0.2449 ( 36) -0.1488 ( 37) -0.1190 ( 44) -0.3461 ( 49) 0.2797 ( 50) + 0.2192 ( 51) 0.1229 ( 67) 0.1138 ( 71) -0.1080 ( 77) + CRD 21= -0.2269 ( 1) -0.2225 ( 2) -0.1431 ( 3) -0.1602 ( 4) -0.1114 ( 5) + 0.2042 ( 6) -0.3328 ( 9) 0.1653 ( 14) -0.1204 ( 15) -0.1782 ( 16) + -0.1707 ( 18) 0.1024 ( 21) -0.1186 ( 23) 0.1811 ( 27) 0.1729 ( 28) + -0.1000 ( 29) 0.1774 ( 34) -0.2399 ( 35) 0.2516 ( 36) -0.2250 ( 37) + -0.1291 ( 40) 0.1293 ( 42) -0.1361 ( 45) -0.1120 ( 48) 0.2193 ( 50) + -0.1283 ( 53) + CRD 22= -0.1612 ( 10) -0.1694 ( 12) -0.1632 ( 13) 0.1082 ( 18) 0.1152 ( 21) + 0.1376 ( 46) 0.1468 ( 54) -0.1338 ( 58) -0.1274 ( 60) 0.1249 ( 61) + 0.1062 ( 62) -0.2235 ( 63) -0.2720 ( 64) -0.2300 ( 65) 0.2461 ( 68) + 0.2100 ( 69) 0.2052 ( 70) 0.2961 ( 72) 0.2523 ( 74) 0.1056 ( 75) + 0.1650 ( 77) -0.1211 ( 78) -0.2649 ( 79) 0.1472 ( 81) -0.1337 ( 85) + 0.1291 ( 90) 0.1465 ( 91) -0.1631 ( 92) + CRD 23= -0.4432 ( 10) -0.1382 ( 11) -0.4563 ( 12) -0.4564 ( 13) -0.1126 ( 18) + 0.1651 ( 48) 0.1553 ( 49) 0.1963 ( 50) -0.1513 ( 51) -0.1885 ( 52) + -0.1807 ( 53) 0.1166 ( 64) -0.1364 ( 72) 0.1062 ( 79) + CRD 24= -0.1122 ( 1) 0.1442 ( 3) 0.1462 ( 4) 0.2055 ( 6) 0.2052 ( 8) + 0.1075 ( 11) 0.1495 ( 12) -0.1138 ( 14) -0.2067 ( 16) 0.1783 ( 17) + -0.2926 ( 19) -0.1795 ( 25) -0.1009 ( 26) 0.1568 ( 28) 0.1068 ( 30) + -0.1876 ( 31) -0.1159 ( 37) -0.2771 ( 38) 0.3400 ( 45) -0.3949 ( 47) + -0.1105 ( 88) -0.1119 ( 89) + CRD 25= -0.5895 ( 10) 0.2534 ( 12) 0.3544 ( 13) 0.3917 ( 51) -0.1605 ( 52) + -0.2343 ( 53) 0.2128 ( 82) -0.2244 ( 83) 0.2186 ( 87) -0.2187 ( 88) + CRD 26= -0.5353 ( 12) 0.4907 ( 13) 0.3647 ( 52) -0.3319 ( 53) -0.1546 ( 82) + -0.1144 ( 83) 0.2547 ( 84) -0.1417 ( 87) -0.1015 ( 88) 0.2677 ( 89) + CRD 27= 0.1133 ( 10) 0.2699 ( 18) 0.2176 ( 21) -0.1681 ( 42) 0.1606 ( 46) + -0.2553 ( 55) -0.1262 ( 56) -0.2874 ( 57) -0.1564 ( 59) -0.2709 ( 61) + 0.1915 ( 64) 0.1581 ( 65) 0.2264 ( 68) 0.2114 ( 70) -0.1825 ( 72) + 0.1950 ( 75) -0.1279 ( 76) -0.2485 ( 77) 0.1260 ( 78) -0.1059 ( 85) + 0.2100 ( 91) 0.1595 ( 92) -0.2389 ( 93) + CRD 28= 0.2003 ( 1) 0.1130 ( 2) -0.2293 ( 4) -0.2522 ( 6) 0.2324 ( 14) + 0.4824 ( 17) -0.1206 ( 19) 0.1744 ( 20) -0.1150 ( 24) 0.1178 ( 26) + 0.1342 ( 34) -0.1005 ( 39) -0.1846 ( 44) -0.2401 ( 47) -0.1227 ( 62) + -0.1042 ( 73) 0.1898 ( 82) 0.1906 ( 83) 0.1554 ( 84) 0.2394 ( 87) + 0.2402 ( 88) 0.2050 ( 89) + CRD 29= 0.1211 ( 3) 0.2579 ( 8) 0.1221 ( 10) -0.1289 ( 14) -0.2476 ( 16) + -0.2978 ( 17) -0.3899 ( 20) -0.2112 ( 31) -0.1528 ( 37) 0.1828 ( 40) + 0.1974 ( 43) 0.1195 ( 46) 0.2822 ( 47) 0.1037 ( 55) -0.1111 ( 62) + 0.1578 ( 82) 0.1475 ( 83) 0.1276 ( 84) 0.1440 ( 87) 0.1336 ( 88) + 0.1138 ( 89) + CRD 30= 0.2085 ( 59) 0.1558 ( 60) -0.2637 ( 61) 0.2556 ( 64) -0.1436 ( 66) + 0.5438 ( 72) -0.2571 ( 74) 0.2589 ( 75) 0.1302 ( 77) 0.4134 ( 81) + -0.1706 ( 90) -0.1051 ( 93) + CRD 31= 0.1094 ( 10) 0.1351 ( 17) 0.3409 ( 18) 0.1382 ( 20) 0.1187 ( 21) + -0.1046 ( 34) -0.1832 ( 37) -0.2395 ( 42) 0.2022 ( 46) -0.1975 ( 54) + 0.2496 ( 55) -0.1042 ( 65) 0.2132 ( 67) -0.2310 ( 68) 0.1034 ( 69) + 0.1440 ( 73) -0.2683 ( 78) 0.2274 ( 79) -0.1004 ( 82) -0.1063 ( 83) + 0.1582 ( 85) -0.1222 ( 86) -0.1489 ( 92) 0.1171 ( 93) + CRD 32= -0.3941 ( 1) 0.2822 ( 6) -0.2400 ( 8) -0.1075 ( 12) 0.1751 ( 15) + 0.3360 ( 16) -0.1609 ( 17) 0.2273 ( 18) 0.1328 ( 21) 0.1283 ( 22) + -0.2037 ( 29) 0.2080 ( 32) -0.1593 ( 33) 0.1654 ( 34) -0.1128 ( 38) + -0.1029 ( 42) -0.1510 ( 44) -0.1009 ( 62) 0.1524 ( 82) 0.1655 ( 83) + 0.1242 ( 84) 0.1046 ( 87) 0.1177 ( 88) + CRD 33= -0.2975 ( 1) -0.2124 ( 3) -0.2058 ( 4) 0.1294 ( 5) 0.1064 ( 7) + 0.5967 ( 9) -0.1975 ( 16) 0.1668 ( 17) -0.1375 ( 18) 0.1895 ( 19) + 0.1243 ( 20) 0.2360 ( 22) 0.1453 ( 25) -0.1964 ( 33) -0.1282 ( 34) + 0.1612 ( 44) + CRD 34= -0.1992 ( 1) -0.2436 ( 2) -0.1923 ( 5) -0.3602 ( 6) 0.1887 ( 7) + 0.4460 ( 8) 0.2232 ( 15) 0.1497 ( 16) 0.1025 ( 18) 0.1802 ( 20) + -0.1184 ( 22) 0.1076 ( 24) -0.1344 ( 26) 0.2678 ( 29) -0.2659 ( 32) + 0.1684 ( 44) -0.1187 ( 47) + CRD 35= 0.1219 ( 2) 0.1301 ( 5) -0.2484 ( 8) 0.1005 ( 10) 0.1555 ( 13) + 0.1173 ( 15) -0.1252 ( 16) -0.2315 ( 17) -0.1511 ( 18) -0.2696 ( 19) + -0.1286 ( 21) -0.1931 ( 22) 0.1342 ( 24) -0.1297 ( 26) 0.1054 ( 29) + 0.2378 ( 31) -0.1282 ( 32) 0.2308 ( 33) -0.1880 ( 34) 0.2013 ( 39) + -0.2963 ( 40) -0.1117 ( 43) 0.1383 ( 44) 0.1366 ( 46) -0.1363 ( 52) + 0.1609 ( 71) 0.1954 ( 82) 0.1851 ( 83) 0.1300 ( 84) + CRD 36= 0.1993 ( 1) 0.1426 ( 3) 0.2654 ( 6) -0.1570 ( 7) -0.1317 ( 9) + -0.2877 ( 14) -0.1123 ( 15) 0.1969 ( 17) 0.6570 ( 19) -0.1181 ( 26) + 0.1312 ( 39) -0.1360 ( 47) 0.1633 ( 71) 0.1665 ( 82) 0.1651 ( 83) + 0.1024 ( 84) + CRD 37= 0.2284 ( 1) -0.1717 ( 4) 0.2103 ( 6) -0.1099 ( 7) 0.2342 ( 9) + -0.1742 ( 10) -0.2068 ( 12) -0.1334 ( 13) -0.2236 ( 15) -0.1807 ( 16) + 0.2578 ( 18) -0.2091 ( 19) 0.2370 ( 21) -0.1541 ( 34) 0.1661 ( 36) + 0.1506 ( 37) 0.1551 ( 42) 0.1488 ( 44) -0.3163 ( 46) -0.1530 ( 48) + -0.1653 ( 49) -0.1669 ( 50) 0.1675 ( 51) 0.1337 ( 52) 0.1876 ( 53) + CRD 38= 0.2644 ( 1) -0.2870 ( 2) -0.1726 ( 5) 0.3230 ( 6) -0.1784 ( 7) + 0.3535 ( 8) 0.1491 ( 9) 0.1218 ( 13) -0.1855 ( 15) 0.3207 ( 16) + -0.1336 ( 18) -0.3501 ( 19) 0.2002 ( 20) -0.1085 ( 36) -0.1029 ( 42) + -0.1790 ( 45) 0.1298 ( 46) -0.1014 ( 51) + CRD 39= 0.1536 ( 10) -0.1428 ( 12) -0.1081 ( 13) 0.4409 ( 18) -0.1125 ( 19) + 0.2139 ( 20) -0.4520 ( 21) 0.1299 ( 36) -0.1661 ( 37) -0.1103 ( 45) + 0.1682 ( 51) -0.1617 ( 55) 0.1475 ( 58) 0.1535 ( 61) -0.1849 ( 75) + 0.2005 ( 78) 0.2286 ( 81) -0.1205 ( 91) 0.1246 ( 92) + CRD 40= -0.1616 ( 3) -0.1861 ( 4) -0.2037 ( 5) 0.1563 ( 6) -0.1098 ( 7) + 0.1054 ( 8) 0.2688 ( 9) 0.2778 ( 14) 0.2720 ( 16) 0.1366 ( 18) + 0.2475 ( 19) -0.3885 ( 20) -0.1866 ( 21) 0.1015 ( 24) -0.1042 ( 25) + 0.1285 ( 31) -0.2237 ( 38) -0.1028 ( 39) -0.1352 ( 40) 0.2865 ( 45) + 0.1264 ( 81) + CRD 41= -0.2424 ( 1) 0.1989 ( 2) 0.1372 ( 4) -0.1374 ( 5) 0.2644 ( 7) + -0.1241 ( 9) 0.1183 ( 13) -0.3267 ( 15) 0.1631 ( 16) 0.4306 ( 17) + -0.1196 ( 19) -0.3362 ( 20) -0.1235 ( 26) 0.1613 ( 29) -0.1189 ( 30) + -0.1158 ( 32) 0.1910 ( 41) -0.1115 ( 45) 0.2451 ( 47) 0.1199 ( 82) + 0.1154 ( 83) + CRD 42= 0.1140 ( 10) -0.1028 ( 13) 0.2204 ( 18) -0.3709 ( 21) 0.1018 ( 42) + 0.1123 ( 51) 0.1436 ( 54) 0.1770 ( 55) 0.1069 ( 56) -0.2298 ( 58) + 0.1122 ( 59) -0.1125 ( 61) 0.1292 ( 64) -0.1131 ( 72) -0.1966 ( 74) + 0.1642 ( 75) 0.2690 ( 77) -0.1626 ( 78) -0.1546 ( 79) -0.4361 ( 81) + -0.2314 ( 90) 0.2254 ( 91) + CRD 43= 0.2248 ( 1) -0.4477 ( 3) 0.4104 ( 4) -0.1254 ( 5) -0.2001 ( 6) + 0.1750 ( 7) -0.1650 ( 12) 0.1318 ( 13) 0.1466 ( 14) -0.1841 ( 15) + -0.1616 ( 17) 0.1839 ( 22) 0.1055 ( 30) -0.1879 ( 33) 0.2012 ( 34) + -0.1075 ( 35) 0.1014 ( 39) -0.1500 ( 40) -0.1153 ( 41) 0.1203 ( 53) + -0.1098 ( 80) 0.1399 ( 82) 0.1352 ( 83) -0.1532 ( 89) + CRD 44= -0.1695 ( 1) 0.2526 ( 2) 0.1048 ( 4) -0.3026 ( 5) 0.2006 ( 6) + 0.1630 ( 8) -0.1404 ( 10) 0.4431 ( 11) -0.1566 ( 13) -0.1413 ( 14) + -0.1405 ( 16) -0.1869 ( 18) -0.1500 ( 22) 0.1140 ( 23) 0.1314 ( 26) + -0.1356 ( 28) -0.1121 ( 30) 0.2036 ( 31) 0.1412 ( 35) -0.2266 ( 44) + 0.1493 ( 46) -0.1175 ( 48) -0.1377 ( 49) -0.1263 ( 50) 0.1122 ( 51) + 0.1774 ( 52) + CRD 45= -0.3177 ( 2) 0.3064 ( 5) -0.1145 ( 6) -0.1092 ( 9) -0.1142 ( 10) + 0.4390 ( 11) -0.1618 ( 12) 0.2117 ( 14) -0.1651 ( 18) -0.2336 ( 20) + -0.1019 ( 21) -0.1067 ( 31) 0.1381 ( 32) -0.1830 ( 38) -0.1613 ( 43) + 0.1360 ( 44) 0.1858 ( 46) -0.1324 ( 48) -0.1103 ( 49) -0.1164 ( 50) + 0.1177 ( 51) 0.1658 ( 53) + CRD 46= 0.1137 ( 3) -0.1471 ( 4) -0.1549 ( 5) 0.3218 ( 7) -0.3053 ( 8) + 0.2291 ( 11) -0.2241 ( 15) 0.2976 ( 16) -0.2138 ( 17) 0.2084 ( 20) + -0.1149 ( 21) 0.1432 ( 22) -0.2152 ( 23) -0.1431 ( 24) 0.1478 ( 28) + 0.1726 ( 29) -0.1630 ( 31) -0.2193 ( 32) 0.1535 ( 38) -0.1705 ( 41) + 0.2063 ( 43) 0.1313 ( 46) -0.1018 ( 47) + CRD 47= 0.1709 ( 1) -0.2482 ( 6) -0.1721 ( 7) -0.1274 ( 8) 0.2891 ( 9) + -0.4030 ( 14) 0.1155 ( 15) 0.1436 ( 16) 0.2275 ( 17) -0.1602 ( 23) + 0.1736 ( 24) -0.2174 ( 25) 0.2598 ( 27) 0.1700 ( 28) -0.1923 ( 29) + 0.1846 ( 30) 0.1449 ( 33) 0.1921 ( 34) -0.2369 ( 35) -0.1500 ( 40) + 0.1499 ( 41) -0.1591 ( 45) 0.1305 ( 47) + CRD 48= -0.1044 ( 1) 0.1472 ( 3) -0.1286 ( 7) -0.1447 ( 12) -0.1157 ( 21) + 0.1469 ( 42) -0.1354 ( 52) 0.1983 ( 54) -0.2355 ( 61) -0.2625 ( 64) + -0.1860 ( 67) -0.2398 ( 68) 0.2451 ( 74) 0.2334 ( 75) 0.2249 ( 79) + -0.1590 ( 80) 0.1196 ( 82) 0.2262 ( 85) 0.1973 ( 86) -0.1301 ( 89) + -0.2361 ( 92) -0.2620 ( 93) + CRD 49= 0.1600 ( 1) -0.2711 ( 3) 0.2320 ( 7) -0.1702 ( 9) 0.2300 ( 12) + -0.2543 ( 13) 0.1500 ( 22) 0.1189 ( 24) -0.1426 ( 27) 0.1344 ( 30) + -0.1697 ( 33) -0.1021 ( 34) -0.1210 ( 40) 0.1516 ( 52) -0.1922 ( 53) + 0.1003 ( 54) -0.1129 ( 61) -0.1052 ( 62) -0.1440 ( 64) -0.1359 ( 68) + 0.1376 ( 71) -0.1849 ( 73) 0.1298 ( 74) 0.1179 ( 75) 0.1228 ( 79) + 0.2322 ( 80) -0.1274 ( 83) 0.1496 ( 84) 0.1291 ( 85) 0.2415 ( 89) + -0.1036 ( 92) -0.1533 ( 93) + CRD 50= 0.1086 ( 1) -0.3385 ( 2) 0.1630 ( 3) 0.1625 ( 4) -0.3202 ( 5) + 0.1002 ( 6) 0.1605 ( 7) -0.2040 ( 8) 0.1013 ( 9) 0.1698 ( 15) + -0.2177 ( 16) -0.1108 ( 20) 0.1070 ( 22) -0.2130 ( 23) 0.1071 ( 25) + 0.1058 ( 27) -0.2183 ( 28) 0.1108 ( 30) -0.1894 ( 31) -0.1867 ( 32) + 0.1060 ( 33) 0.1069 ( 35) -0.1207 ( 38) 0.1160 ( 39) -0.1937 ( 43) + -0.1882 ( 44) 0.1195 ( 59) -0.1047 ( 76) -0.1400 ( 81) + CRD 51= 0.1422 ( 2) 0.1249 ( 5) -0.1137 ( 10) 0.1032 ( 16) -0.2241 ( 55) + 0.1206 ( 56) -0.1717 ( 58) 0.2966 ( 59) 0.2138 ( 60) -0.1220 ( 63) + -0.2065 ( 66) 0.1205 ( 67) -0.1564 ( 68) -0.2633 ( 76) 0.2050 ( 77) + 0.2205 ( 78) -0.3503 ( 81) 0.1644 ( 90) -0.2059 ( 91) 0.1774 ( 92) + -0.1745 ( 93) + CRD 52= 0.1353 ( 1) -0.2170 ( 3) -0.3107 ( 4) 0.1592 ( 6) 0.2071 ( 7) + -0.1350 ( 9) -0.1811 ( 12) 0.2001 ( 13) -0.2244 ( 14) 0.3213 ( 15) + 0.1128 ( 22) 0.1489 ( 24) -0.1838 ( 25) 0.1788 ( 26) -0.1503 ( 27) + 0.1387 ( 29) 0.1564 ( 30) -0.1154 ( 33) -0.1470 ( 34) 0.1666 ( 35) + -0.1880 ( 39) -0.1532 ( 40) -0.1272 ( 52) 0.1430 ( 53) -0.1976 ( 71) + -0.1731 ( 80) -0.1908 ( 84) -0.1671 ( 89) + CRD 53= -0.4093 ( 10) 0.2068 ( 12) 0.2014 ( 13) 0.1827 ( 18) -0.2133 ( 21) + 0.2222 ( 36) -0.2257 ( 37) -0.1131 ( 48) -0.1136 ( 49) 0.2486 ( 50) + -0.3027 ( 51) 0.1489 ( 52) 0.1456 ( 53) -0.2588 ( 82) 0.2666 ( 83) + -0.2621 ( 87) 0.2633 ( 88) + CRD 54= 0.1719 ( 12) -0.1682 ( 13) 0.1653 ( 48) -0.1693 ( 49) 0.1224 ( 52) + -0.1191 ( 53) 0.1920 ( 62) 0.1947 ( 73) -0.4674 ( 80) 0.2254 ( 82) + 0.2316 ( 83) 0.4765 ( 84) -0.2975 ( 87) -0.2914 ( 88) + CRD 55= 0.1907 ( 54) -0.1578 ( 55) -0.1051 ( 56) -0.1235 ( 57) -0.1322 ( 59) + -0.1590 ( 60) 0.1922 ( 61) 0.1799 ( 62) -0.1824 ( 63) 0.1813 ( 64) + -0.1610 ( 65) -0.1331 ( 66) 0.2775 ( 69) 0.2985 ( 70) -0.1027 ( 73) + -0.1266 ( 78) 0.1957 ( 79) 0.2449 ( 85) 0.1368 ( 86) -0.3434 ( 90) + -0.3900 ( 91) 0.2156 ( 92) 0.1578 ( 93) + CRD 56= -0.1294 ( 56) -0.3384 ( 57) 0.2237 ( 59) 0.1371 ( 60) 0.3054 ( 65) + -0.1469 ( 66) -0.1725 ( 67) 0.1555 ( 68) 0.1364 ( 70) -0.1370 ( 73) + 0.1751 ( 74) -0.1704 ( 75) -0.2396 ( 76) -0.1172 ( 78) -0.1663 ( 85) + 0.2454 ( 86) -0.1512 ( 91) -0.3614 ( 92) 0.3914 ( 93) + CRD 57= 0.3355 ( 56) -0.2212 ( 57) -0.2313 ( 59) -0.1160 ( 62) -0.3193 ( 63) + 0.2364 ( 65) -0.2985 ( 69) 0.2665 ( 70) 0.1764 ( 73) 0.2459 ( 76) + 0.1034 ( 77) 0.2606 ( 85) -0.3105 ( 86) 0.2157 ( 90) -0.1999 ( 91) + -0.1787 ( 92) 0.1687 ( 93) + + THE DETERMINANT OF THE G MATRIX IS 10**( -39) + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 133 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% + + + ----------------------------- + STATIONARY POINT LOCATION RUN + ----------------------------- + + OBTAINING INITIAL HESSIAN, HESS=GUESS + DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS + 1 0.3468 2 0.4681 3 0.4743 4 0.4722 5 0.4787 + 6 0.3487 7 0.4790 8 0.3481 9 0.3483 10 0.3433 + 11 0.3897 12 0.3447 13 0.3444 14 0.4007 15 0.4715 + 16 0.3840 17 0.5428 18 0.5374 19 0.3459 20 0.4258 + 21 0.3892 22 0.2323 23 0.2685 24 0.2609 25 0.2673 + 26 0.2543 27 0.2689 28 0.2677 29 0.2326 30 0.2676 + 31 0.2322 32 0.2326 33 0.2326 34 0.2327 35 0.2683 + 36 0.2478 37 0.2598 38 0.2613 39 0.2543 40 0.2317 + 41 0.2521 42 0.2424 43 0.2612 44 0.2322 45 0.2583 + 46 0.2545 47 0.2183 48 0.2257 49 0.2258 50 0.2256 + 51 0.2031 52 0.2030 53 0.2031 54 0.2500 55 0.2500 + 56 0.2500 57 0.2500 58 0.2500 59 0.2500 60 0.2500 + 61 0.2500 62 0.2500 63 0.2500 64 0.2500 65 0.2500 + 66 0.2500 67 0.2500 68 0.2500 69 0.2500 70 0.2500 + 71 0.2500 72 0.2500 73 0.2500 74 0.2500 75 0.2500 + 76 0.2500 77 0.2500 78 0.2500 79 0.2500 80 0.2500 + 81 0.2500 82 0.2500 83 0.2500 84 0.2500 85 0.2500 + 86 0.2500 87 0.2500 88 0.2500 89 0.2500 90 0.2500 + 91 0.2500 92 0.2500 93 0.2500 + TRANSFORMING HESSIAN TO SYMMETRY COORDINATES + + PARAMETERS CONTROLLING GEOMETRY SEARCH ARE + METHOD =QA UPHESS =BFGS + NNEG = 0 NFRZ = 0 + NSTEP = 500 IFOLOW = 1 + HESS =GUESS RESTAR = F + IHREP = 0 HSSEND = F + NPRT = 0 NPUN = 0 + OPTTOL = 1.000E-04 RMIN = 1.500E-03 + RMAX = 1.000E-01 RLIM = 7.000E-02 + DXMAX = 3.000E-01 PURIFY = F + MOVIE = F TRUPD = T + TRMAX = 5.000E-01 TRMIN = 5.000E-02 + ITBMAT = 5 STPT = F + STSTEP = 1.000E-02 PROJCT= T + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 165193 WORDS. + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 47 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A 32=A 33=A 34=A + 35=A 36=A 37=A 38=A 39=A 40=A 41=A + 42=A 43=A 44=A 45=A 46=A 47=A 48=A + 49=A 50=A 51=A 52=A 53=A 54=A 55=A + 56=A 57=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 87.50% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 782.6612221314 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=T DEM=F SOSCF=F + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + MEMORY REQUIRED FOR RHF ITERS= 884233 WORDS. + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + SCHWARZ INEQUALITY OVERHEAD: 8538 INTEGRALS, T= 0.00 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + EXCHANGE FUNCTIONAL =B88&HFX + CORRELATION FUNCTIONAL=LYP88&VWN5 + DFT THRESHOLD =.657E-08 + GRID CHANGE THRESHOLD =.300E-03 + FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: + SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- + ON ATOM NUMBER 14 HAS RADIAL NORMALIZATION= 1.000000 + LARGEST GAUSSIAN PRIMITIVE EXPONENT= 5484.6716600000 OF TYPE -S- + ON ATOM NUMBER 8 HAS RADIAL NORMALIZATION= 1.000000 + DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -643.0646765459 -643.0646765459 0.519810212 0.434343275 0.000000000 1.000000000 26088925 592124 + 2 1 0 -644.4022803278 -1.3376037819 0.229366745 0.203111530 0.000000000 1.000000000 26066739 601996 + 3 2 0 -644.5401755916 -0.1378952638 0.110295372 0.142760327 0.000000000 1.000000000 25946043 625857 + 4 3 0 -644.6586922820 -0.1185166904 0.016067458 0.015613324 0.000000000 1.000000000 25718259 649584 + 5 4 0 -644.6608334120 -0.0021411301 0.005408289 0.005964815 0.000000000 1.000000000 25059797 682514 + 6 5 0 -644.6611435155 -0.0003101035 0.002476560 0.002218070 0.000000000 1.000000000 24238184 716104 + CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. + * * * INITIATING DIIS PROCEDURE * * * + 7 6 0 -648.0782363740 -3.4170928585 0.185710572 0.066585539 26092461 590959 + 8 7 0 -648.1185933955 -0.0403570214 0.075385962 0.033489046 25968570 621356 + 9 8 0 -648.1184499035 0.0001434920 0.052978538 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----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 142.2 SECONDS ( 7.1 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 14.9 + TIME TO SOLVE SCF EQUATIONS= 0.5 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1374111396 AFTER 20 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3699862199 + TOTAL ELECTRON NUMBER = 94.0002454467 + + ------------ + EIGENVECTORS + ------------ + + 1 2 3 4 5 + -19.2044 -19.2009 -19.1504 -19.1468 -10.3357 + A A A A A + 1 C 1 S 0.000030 0.000006 -0.000006 -0.000030 -0.000049 + 2 C 1 S 0.000089 -0.000119 -0.000059 -0.000144 -0.000286 + 3 C 1 X 0.000297 0.000344 0.000024 -0.000186 0.000156 + 4 C 1 Y -0.000077 0.000339 -0.000042 -0.000139 0.000274 + 5 C 1 Z 0.000079 -0.000048 -0.000001 -0.000008 -0.000059 + 6 C 1 S -0.007698 -0.006734 0.000175 0.007986 -0.000807 + 7 C 1 X 0.002213 0.000993 -0.000028 -0.004285 -0.002025 + 8 C 1 Y -0.003387 -0.002114 0.000449 0.000957 -0.002947 + 9 C 1 Z 0.001812 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END OF RHF CALCULATION ...... + STEP CPU TIME = 148.01 TOTAL CPU TIME = 148.1 ( 2.5 MIN) + TOTAL WALL CLOCK TIME= 148.2 SECONDS, CPU UTILIZATION IS 99.97% + + --------------------------------------------------------------------- + PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX + --------------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -2436.3353648515 + TWO ELECTRON ENERGY = 1005.5367315806 + NUCLEAR REPULSION ENERGY = 782.6612221314 + ------------------ + TOTAL ENERGY = -648.1374111396 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 1005.5367315806 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -3081.4837821435 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 782.6612221314 + ------------------ + TOTAL POTENTIAL ENERGY = -1293.2858284316 + TOTAL KINETIC ENERGY = 645.1484172920 + VIRIAL RATIO (V/T) = 2.0046330329 + + 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0.019949 0.000391 0.011697 0.004855 0.000325 + 16 0.019701 0.000214 0.005772 0.004459 0.000064 + 17 0.070722 0.000017 0.000421 0.000907 0.000558 + 18 0.015937 0.000220 0.018719 0.000013 0.000560 + 19 0.003428 0.000071 0.001049 0.001046 0.020711 + 20 0.014455 0.000009 0.000415 0.000380 0.003412 + 21 0.009827 0.000157 0.002329 0.000431 0.020421 + + 46 47 + + 2.000000 2.000000 + + 1 0.244427 0.342498 + 2 0.283629 0.374015 + 3 0.050519 0.549653 + 4 0.546226 0.017944 + 5 0.000044 0.008833 + 6 0.609996 0.034280 + 7 0.040465 0.471711 + 8 0.198347 0.002867 + 9 0.009894 0.032452 + 10 0.001901 0.002682 + 11 -0.002059 0.000442 + 12 0.002538 0.025351 + 13 0.013399 0.136396 + 14 0.000141 0.000052 + 15 0.000071 0.000002 + 16 0.000052 0.000076 + 17 0.000028 0.000001 + 18 0.000131 0.000037 + 19 0.000215 0.000322 + 20 0.000013 0.000285 + 21 0.000022 0.000102 + + ----- POPULATIONS IN EACH AO ----- + MULLIKEN LOWDIN + 1 C 1 S 1.99685 1.98797 + 2 C 1 S 0.71093 0.55912 + 3 C 1 X 0.75097 0.68522 + 4 C 1 Y 0.75690 0.68466 + 5 C 1 Z 0.57746 0.52645 + 6 C 1 S 0.51954 0.39726 + 7 C 1 X 0.21983 0.37873 + 8 C 1 Y 0.24559 0.40442 + 9 C 1 Z 0.37969 0.44623 + 10 C 2 S 1.99683 1.98790 + 11 C 2 S 0.70818 0.55964 + 12 C 2 X 0.76473 0.70186 + 13 C 2 Y 0.73290 0.66360 + 14 C 2 Z 0.60688 0.55675 + 15 C 2 S 0.48952 0.39857 + 16 C 2 X 0.16895 0.38021 + 17 C 2 Y 0.22648 0.40355 + 18 C 2 Z 0.40402 0.46787 + 19 C 3 S 1.99681 1.98805 + 20 C 3 S 0.70663 0.55478 + 21 C 3 X 0.75547 0.67444 + 22 C 3 Y 0.74422 0.68775 + 23 C 3 Z 0.59728 0.54795 + 24 C 3 S 0.49593 0.39814 + 25 C 3 X 0.25300 0.41918 + 26 C 3 Y 0.17716 0.38085 + 27 C 3 Z 0.39165 0.46292 + 28 C 4 S 1.99683 1.98815 + 29 C 4 S 0.71169 0.55796 + 30 C 4 X 0.76024 0.69551 + 31 C 4 Y 0.74646 0.67124 + 32 C 4 Z 0.58218 0.53188 + 33 C 4 S 0.49451 0.39778 + 34 C 4 X 0.19157 0.38337 + 35 C 4 Y 0.25361 0.41271 + 36 C 4 Z 0.37929 0.44830 + 37 C 5 S 1.99687 1.98782 + 38 C 5 S 0.67282 0.56664 + 39 C 5 X 0.68885 0.64001 + 40 C 5 Y 0.73565 0.65931 + 41 C 5 Z 0.74399 0.66852 + 42 C 5 S 0.66946 0.44187 + 43 C 5 X 0.24221 0.41841 + 44 C 5 Y 0.36473 0.48602 + 45 C 5 Z 0.34190 0.47648 + 46 C 6 S 1.99683 1.98664 + 47 C 6 S 0.70431 0.55055 + 48 C 6 X 0.76652 0.70215 + 49 C 6 Y 0.72269 0.66507 + 50 C 6 Z 0.63916 0.58671 + 51 C 6 S 0.43893 0.37701 + 52 C 6 X 0.09532 0.37595 + 53 C 6 Y 0.12526 0.37580 + 54 C 6 Z 0.38317 0.46316 + 55 C 7 S 1.99694 1.98603 + 56 C 7 S 0.71573 0.54925 + 57 C 7 X 0.63601 0.57634 + 58 C 7 Y 0.78791 0.71718 + 59 C 7 Z 0.63718 0.57740 + 60 C 7 S 0.43054 0.36056 + 61 C 7 X 0.00068 0.29732 + 62 C 7 Y 0.23072 0.37828 + 63 C 7 Z 0.33826 0.42441 + 64 O 8 S 1.99751 1.99447 + 65 O 8 S 0.92236 0.89086 + 66 O 8 X 1.05645 1.01705 + 67 O 8 Y 0.95619 0.91401 + 68 O 8 Z 0.86649 0.82579 + 69 O 8 S 1.01059 0.74085 + 70 O 8 X 0.57244 0.68731 + 71 O 8 Y 0.47681 0.61178 + 72 O 8 Z 0.53581 0.60472 + 73 O 9 S 1.99748 1.99456 + 74 O 9 S 0.92783 0.89719 + 75 O 9 X 1.11283 1.07468 + 76 O 9 Y 0.83975 0.79680 + 77 O 9 Z 0.90988 0.86689 + 78 O 9 S 1.02555 0.74368 + 79 O 9 X 0.60625 0.70480 + 80 O 9 Y 0.54421 0.60220 + 81 O 9 Z 0.42697 0.58214 + 82 O 10 S 1.99738 1.99367 + 83 O 10 S 0.91007 0.88856 + 84 O 10 X 0.91132 0.86834 + 85 O 10 Y 0.94953 0.89092 + 86 O 10 Z 1.07061 1.03699 + 87 O 10 S 1.01678 0.70439 + 88 O 10 X 0.48079 0.58409 + 89 O 10 Y 0.50736 0.60837 + 90 O 10 Z 0.69272 0.73241 + 91 C 11 S 1.99640 1.98442 + 92 C 11 S 0.75495 0.55844 + 93 C 11 X 0.67990 0.61610 + 94 C 11 Y 0.77414 0.70042 + 95 C 11 Z 0.57648 0.51435 + 96 C 11 S 0.19903 0.34646 + 97 C 11 X 0.10259 0.32252 + 98 C 11 Y 0.24428 0.35620 + 99 C 11 Z 0.27337 0.36516 + 100 C 12 S 1.99644 1.98485 + 101 C 12 S 0.75360 0.56828 + 102 C 12 X 0.74018 0.67270 + 103 C 12 Y 0.53608 0.47943 + 104 C 12 Z 0.70335 0.63824 + 105 C 12 S 0.25971 0.35856 + 106 C 12 X 0.19797 0.34572 + 107 C 12 Y 0.27927 0.35513 + 108 C 12 Z 0.03222 0.33267 + 109 O 13 S 1.99750 1.99357 + 110 O 13 S 0.90459 0.88285 + 111 O 13 X 0.84377 0.79356 + 112 O 13 Y 1.09534 1.06099 + 113 O 13 Z 0.97212 0.93457 + 114 O 13 S 1.04863 0.67031 + 115 O 13 X 0.42607 0.51549 + 116 O 13 Y 0.65168 0.70086 + 117 O 13 Z 0.57219 0.65493 + 118 H 14 S 0.49263 0.45973 + 119 H 14 S 0.12119 0.23700 + 120 H 15 S 0.53305 0.50183 + 121 H 15 S 0.28913 0.35467 + 122 H 16 S 0.53779 0.50477 + 123 H 16 S 0.31593 0.36246 + 124 H 17 S 0.54064 0.51020 + 125 H 17 S 0.31947 0.36511 + 126 H 18 S 0.54108 0.51041 + 127 H 18 S 0.31504 0.36382 + 128 H 19 S 0.52606 0.49924 + 129 H 19 S 0.28768 0.35497 + 130 H 20 S 0.52960 0.50583 + 131 H 20 S 0.29837 0.36044 + 132 H 21 S 0.52829 0.50128 + 133 H 21 S 0.29688 0.35808 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 5.0744405 + 2 -0.0474673 5.0190834 + 3 0.4579810 -0.0469674 4.9565223 + 4 -0.0373332 0.4882485 0.5174643 4.9164312 + 5 0.0000101 -0.0001922 -0.0000004 0.0000084 5.3470760 + 6 0.4465568 -0.0562409 -0.0310560 -0.0327002 0.0000636 + 7 -0.0294893 0.4823459 -0.0422373 -0.0256036 0.0027068 + 8 0.0082714 -0.0000265 0.0009529 -0.0000224 -0.0000009 + 9 -0.0001673 0.0006935 0.0000145 -0.0000624 -0.1030043 + 10 0.0038444 0.0002604 -0.0000581 -0.0000112 -0.0017484 + 11 -0.0536087 0.0086382 0.0138573 -0.0011942 -0.0004358 + 12 0.0001957 -0.0106361 0.0000258 0.0000597 0.2765058 + 13 0.0041986 -0.0703808 -0.0001193 0.0047689 -0.1257414 + 14 -0.0002015 0.0000049 0.0000007 0.0000007 -0.0000296 + 15 0.3557321 0.0007229 -0.0347389 0.0040056 -0.0000001 + 16 0.0003006 0.3536847 0.0045973 -0.0329495 -0.0002328 + 17 -0.0299204 0.0042120 0.3558315 -0.0351297 0.0000000 + 18 0.0044316 -0.0275543 -0.0339150 0.3503866 -0.0000001 + 19 -0.0000003 -0.0000150 0.0000000 -0.0000001 0.3522722 + 20 -0.0000002 0.0000072 0.0000000 -0.0000001 0.3580740 + 21 -0.0000003 0.0000687 0.0000000 0.0000001 0.3511376 + + 6 7 8 9 10 + + 6 5.5251026 + 7 0.3656376 4.8929500 + 8 -0.1385915 0.0018618 8.0774508 + 9 -0.0007668 0.0034431 0.0000016 8.0520078 + 10 -0.1360943 0.0033923 -0.1366178 -0.0008844 8.4155602 + 11 0.0216423 -0.0364215 0.5646375 0.0007580 0.1605886 + 12 -0.0111793 -0.0121804 -0.0000037 0.5199289 0.0044088 + 13 -0.0752894 0.1940486 -0.0000092 -0.0878433 -0.0080427 + 14 0.0164900 -0.0006101 0.0084984 -0.0000117 0.2288175 + 15 -0.0314647 0.0032826 0.0082356 -0.0000006 0.0003831 + 16 0.0055361 -0.0338679 0.0000003 -0.0001757 0.0000039 + 17 0.0038689 0.0009646 0.0000009 0.0000000 0.0000003 + 18 0.0006626 0.0038414 -0.0000000 -0.0000003 -0.0000000 + 19 0.0000303 0.0000290 0.0000022 0.0017110 0.0027027 + 20 0.0000044 -0.0001162 0.0000000 0.0033655 0.0000201 + 21 -0.0000256 -0.0000040 0.0000000 0.0017497 0.0000283 + + 11 12 13 14 15 + + 11 4.9597418 + 12 -0.0000202 4.7082558 + 13 -0.0122092 0.0965092 8.5837278 + 14 -0.0186573 0.0000068 0.0004454 0.3790638 + 15 -0.0061018 -0.0000095 -0.0000372 -0.0000039 0.5259832 + 16 -0.0000650 0.0000011 -0.0023563 -0.0000003 0.0000105 + 17 -0.0001699 0.0000000 0.0000014 -0.0000001 -0.0036553 + 18 0.0000009 -0.0000115 -0.0000653 0.0000000 -0.0001624 + 19 0.0001281 -0.0219471 0.0027107 0.0000033 -0.0000000 + 20 0.0000065 -0.0291012 0.0040205 0.0000025 0.0000000 + 21 0.0000131 -0.0219973 0.0035386 -0.0000003 0.0000000 + + 16 17 18 19 20 + + 16 0.5636412 + 17 -0.0001635 0.5682831 + 18 -0.0042922 -0.0040141 0.5668052 + 19 0.0000021 -0.0000000 0.0000000 0.5195778 + 20 0.0000039 -0.0000000 0.0000000 -0.0245672 0.5411618 + 21 0.0000392 -0.0000000 -0.0000000 -0.0188993 -0.0249172 + + 21 + + 21 0.5344402 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CARBON 6.157774 -0.157774 6.070068 -0.070068 + 2 CARBON 6.098490 -0.098490 6.119945 -0.119945 + 3 CARBON 6.118155 -0.118155 6.114056 -0.114056 + 4 CARBON 6.116367 -0.116367 6.086893 -0.086893 + 5 CARBON 6.456469 -0.456469 6.345084 -0.345084 + 6 CARBON 5.872186 0.127814 6.083036 -0.083036 + 7 CARBON 5.773973 0.226027 5.866772 0.133228 + 8 OXYGEN 8.394641 -0.394641 8.286844 -0.286844 + 9 OXYGEN 8.390757 -0.390757 8.262936 -0.262936 + 10 OXYGEN 8.536554 -0.536554 8.307741 -0.307741 + 11 CARBON 5.601129 0.398871 5.764068 0.235932 + 12 CARBON 5.498811 0.501189 5.735588 0.264412 + 13 OXYGEN 8.511876 -0.511876 8.207127 -0.207127 + 14 HYDROGEN 0.613819 0.386181 0.696722 0.303278 + 15 HYDROGEN 0.822181 0.177819 0.856503 0.143497 + 16 HYDROGEN 0.853718 0.146282 0.867225 0.132775 + 17 HYDROGEN 0.860110 0.139890 0.875311 0.124689 + 18 HYDROGEN 0.856113 0.143887 0.874222 0.125778 + 19 HYDROGEN 0.813740 0.186260 0.854215 0.145785 + 20 HYDROGEN 0.827964 0.172036 0.866277 0.133723 + 21 HYDROGEN 0.825171 0.174829 0.859366 0.140634 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.789 0.096 1 3 1.398 1.436 1 6 1.405 1.372 + 1 15 1.089 0.913 2 4 1.394 1.430 2 7 1.401 1.411 + 2 16 1.087 0.924 3 4 1.393 1.427 3 7 2.786 0.091 + 3 17 1.087 0.931 4 6 2.817 0.090 4 18 1.087 0.928 + 5 12 1.499 0.948 5 19 1.093 0.929 5 20 1.095 0.944 + 5 21 1.092 0.932 6 7 1.401 1.330 6 11 1.485 0.921 + 7 13 1.397 0.824 8 11 1.219 1.883 9 12 1.224 1.914 + 9 13 2.340 0.074 10 11 1.344 1.001 10 14 0.981 0.776 + 12 13 1.390 0.897 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.891 3.891 0.000 + 2 CARBON 3.857 3.857 0.000 + 3 CARBON 3.868 3.868 0.000 + 4 CARBON 3.888 3.888 0.000 + 5 CARBON 3.731 3.731 0.000 + 6 CARBON 3.686 3.686 -0.000 + 7 CARBON 3.783 3.783 0.000 + 8 OXYGEN 2.055 2.055 0.000 + 9 OXYGEN 2.044 2.044 -0.000 + 10 OXYGEN 1.832 1.832 0.000 + 11 CARBON 3.884 3.884 0.000 + 12 CARBON 3.804 3.804 -0.000 + 13 OXYGEN 1.797 1.797 0.000 + 14 HYDROGEN 0.842 0.842 0.000 + 15 HYDROGEN 0.942 0.942 0.000 + 16 HYDROGEN 0.943 0.943 0.000 + 17 HYDROGEN 0.943 0.943 0.000 + 18 HYDROGEN 0.940 0.940 0.000 + 19 HYDROGEN 0.933 0.933 -0.000 + 20 HYDROGEN 0.936 0.936 -0.000 + 21 HYDROGEN 0.934 0.934 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.418268 1.212047 -2.041716 2.410935 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 148.2 ( 2.5 MIN) + TOTAL WALL CLOCK TIME= 148.2 SECONDS, CPU UTILIZATION IS 99.97% + + BEGINNING ONE ELECTRON GRADIENT... + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 148.4 ( 2.5 MIN) + TOTAL WALL CLOCK TIME= 148.4 SECONDS, CPU UTILIZATION IS 99.97% + + ---------------------- + GRADIENT OF THE ENERGY + ---------------------- + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.82 TOTAL CPU TIME = 182.2 ( 3.0 MIN) + TOTAL WALL CLOCK TIME= 182.3 SECONDS, CPU UTILIZATION IS 99.97% + THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 617125/ 167070 BLOCKS. + THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 402054 + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.32 TOTAL CPU TIME = 185.5 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 185.6 SECONDS, CPU UTILIZATION IS 99.97% + + NSERCH= 0 ENERGY= -648.1374111 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0094603 -0.0042324 -0.0001602 + 2 CARBON 6.0 0.0006468 0.0002742 -0.0009484 + 3 CARBON 6.0 -0.0039749 0.0063634 -0.0033796 + 4 CARBON 6.0 -0.0013137 -0.0042302 0.0016483 + 5 CARBON 6.0 0.0052735 -0.0014297 -0.0078959 + 6 CARBON 6.0 -0.0018026 0.0079957 -0.0028891 + 7 CARBON 6.0 -0.0230451 -0.0088401 0.0135248 + 8 OXYGEN 8.0 -0.0215734 0.0259865 -0.0144709 + 9 OXYGEN 8.0 -0.0142329 0.0006060 0.0001366 + 10 OXYGEN 8.0 0.0240809 0.0071882 0.0024116 + 11 CARBON 6.0 -0.0134099 -0.0374288 0.0091126 + 12 CARBON 6.0 0.0397477 0.0012138 0.0007278 + 13 OXYGEN 8.0 -0.0038855 -0.0032537 -0.0109019 + 14 HYDROGEN 1.0 0.0128287 0.0038935 0.0022076 + 15 HYDROGEN 1.0 0.0061028 -0.0003951 0.0014979 + 16 HYDROGEN 1.0 0.0021631 0.0034335 -0.0008732 + 17 HYDROGEN 1.0 0.0018072 0.0007284 0.0001573 + 18 HYDROGEN 1.0 0.0012586 0.0008363 0.0000989 + 19 HYDROGEN 1.0 -0.0005800 -0.0009301 0.0047435 + 20 HYDROGEN 1.0 -0.0019593 -0.0003363 0.0010748 + 21 HYDROGEN 1.0 0.0013284 0.0025569 0.0041775 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9433677 -0.0084820 + 2 SYM.CRD. 1.1092306 -0.0302029 + 3 SYM.CRD. -0.1473448 -0.0131669 + 4 SYM.CRD. -0.7124582 0.0044118 + 5 SYM.CRD. 1.5269587 -0.0205021 + 6 SYM.CRD. -3.0264106 0.0135863 + 7 SYM.CRD. 0.4583029 -0.0054625 + 8 SYM.CRD. 1.3010211 0.0037220 + 9 SYM.CRD. 1.5152484 -0.0358170 + 10 SYM.CRD. 0.8180426 -0.0036692 + 11 SYM.CRD. 0.0525148 -0.0161590 + 12 SYM.CRD. -0.4774861 -0.0083258 + 13 SYM.CRD. -2.8371749 0.0112524 + 14 SYM.CRD. 0.1894614 -0.0000252 + 15 SYM.CRD. 1.4581079 -0.0009365 + 16 SYM.CRD. 1.6577277 -0.0000061 + 17 SYM.CRD. 0.2436969 0.0035238 + 18 SYM.CRD. -0.1971017 0.0017383 + 19 SYM.CRD. 0.8534930 0.0057869 + 20 SYM.CRD. -1.3882406 0.0008149 + 21 SYM.CRD. -0.7731328 -0.0076467 + 22 SYM.CRD. 1.4417499 0.0041376 + 23 SYM.CRD. -2.4609509 0.0079460 + 24 SYM.CRD. 0.4779771 0.0069681 + 25 SYM.CRD. -0.0194210 0.0033509 + 26 SYM.CRD. 0.5325260 -0.0010758 + 27 SYM.CRD. 1.6259055 0.0068546 + 28 SYM.CRD. 0.7106795 -0.0209652 + 29 SYM.CRD. -0.2928565 0.0318728 + 30 SYM.CRD. -0.0265478 0.0036682 + 31 SYM.CRD. 0.4950533 0.0047959 + 32 SYM.CRD. -0.2533233 -0.0057695 + 33 SYM.CRD. 0.3174343 -0.0038741 + 34 SYM.CRD. 0.0072023 -0.0094452 + 35 SYM.CRD. -0.7603880 0.0165477 + 36 SYM.CRD. 0.4250968 -0.0052338 + 37 SYM.CRD. -0.1853518 -0.0117047 + 38 SYM.CRD. 0.2693323 0.0005414 + 39 SYM.CRD. -0.9126615 0.0022769 + 40 SYM.CRD. -0.0273998 0.0124815 + 41 SYM.CRD. -0.3408745 -0.0083445 + 42 SYM.CRD. -0.0429802 0.0008642 + 43 SYM.CRD. -0.0990371 0.0077404 + 44 SYM.CRD. 0.2671841 0.0042669 + 45 SYM.CRD. 0.2479125 0.0126327 + 46 SYM.CRD. 0.3263950 0.0043663 + 47 SYM.CRD. 0.1421613 -0.0107841 + 48 SYM.CRD. 2.0950631 -0.0027892 + 49 SYM.CRD. 1.3224431 -0.0067151 + 50 SYM.CRD. -0.4229644 0.0049337 + 51 SYM.CRD. -0.7638649 0.0003792 + 52 SYM.CRD. -0.2032703 -0.0092856 + 53 SYM.CRD. 0.6894408 -0.0039767 + 54 SYM.CRD. -0.3303814 -0.0010728 + 55 SYM.CRD. 0.2357950 -0.0030191 + 56 SYM.CRD. 0.3066330 -0.0008236 + 57 SYM.CRD. 0.0223483 0.0023276 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0397372 RMS GRADIENT = 0.0105721 + + NSERCH: 0 E= -648.1374111396 GRAD. MAX= 0.0397372 R.M.S.= 0.0105721 + + FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.266702 + RADIUS OF STEP TAKEN= 0.26670 CURRENT TRUST RADIUS= 0.30000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00960479 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002362 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 1.10930 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1113825534 -0.2033872925 0.3263477796 + CARBON 6.0 0.7513079882 2.0401594398 -0.6151616522 + CARBON 6.0 2.8183577447 0.9657778391 0.0473340152 + CARBON 6.0 2.1357466732 2.0917031435 -0.4285235196 + CARBON 6.0 -3.7020182903 1.0486856283 -0.0639957199 + CARBON 6.0 0.7182974592 -0.2765470476 0.1427966709 + CARBON 6.0 0.0461687884 0.8719053596 -0.3194406914 + OXYGEN 8.0 0.7386385400 -2.5650291629 0.9094456426 + OXYGEN 8.0 -1.9522089195 1.4368618286 1.6038343698 + OXYGEN 8.0 -1.2697820419 -1.6898627510 0.2092653115 + CARBON 6.0 0.0948128167 -1.5881914146 0.4570204092 + CARBON 6.0 -2.2942226454 1.1541445027 0.4585592876 + OXYGEN 8.0 -1.3617927870 0.8873336367 -0.5637683260 + HYDROGEN 1.0 -1.5756563852 -2.5993494854 0.4522995102 + HYDROGEN 1.0 2.6351002237 -1.0788460190 0.6907338361 + HYDROGEN 1.0 0.2116714517 2.9041868065 -0.9843082929 + HYDROGEN 1.0 3.8918923831 0.9976763907 0.1989000654 + HYDROGEN 1.0 2.6773599484 3.0052546962 -0.6512665796 + HYDROGEN 1.0 -3.8778228901 0.0433543448 -0.4572329735 + HYDROGEN 1.0 -4.4009577824 1.2384695397 0.7527037006 + HYDROGEN 1.0 -3.8742661927 1.7861507989 -0.8545746885 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0470935 1.0832753 + 2 STRETCH 1 6 2.6588985 1.4070286 + 3 STRETCH 1 3 2.6352090 1.3944926 + 4 STRETCH 2 7 2.6385135 1.3962413 + 5 STRETCH 2 4 2.6416727 1.3979131 + 6 STRETCH 2 16 2.0475599 1.0835221 + 7 STRETCH 3 4 2.6456880 1.4000379 + 8 STRETCH 3 17 2.0496920 1.0846504 + 9 STRETCH 4 18 2.0506234 1.0851432 + 10 STRETCH 5 20 2.0627745 1.0915733 + 11 STRETCH 5 12 2.8446960 1.5053484 + 12 STRETCH 5 21 2.0688308 1.0947782 + 13 STRETCH 5 19 2.0668400 1.0937247 + 14 STRETCH 6 11 2.8079323 1.4858939 + 15 STRETCH 6 7 2.6620084 1.4086743 + 16 STRETCH 7 13 2.7005830 1.4290871 + 17 STRETCH 8 11 2.3703915 1.2543573 + 18 STRETCH 9 12 2.3210247 1.2282335 + 19 STRETCH 10 14 1.8705337 0.9898439 + 20 STRETCH 10 11 2.6279008 1.3906253 + 21 STRETCH 12 13 2.6629500 1.4091725 + 22 BEND 1 3 17 2.0926398 119.8994274 + 23 BEND 1 3 4 2.0887283 119.6753158 + 24 BEND 1 6 11 2.0194530 115.7061340 + 25 BEND 1 6 7 2.0632879 118.2176889 + 26 BEND 2 7 13 2.0401585 116.8924716 + 27 BEND 2 4 3 2.0927712 119.9069578 + 28 BEND 2 7 6 2.1067734 120.7092246 + 29 BEND 2 4 18 2.0920202 119.8639254 + 30 BEND 3 1 6 2.1169981 121.2950576 + 31 BEND 3 1 15 2.0941348 119.9850854 + 32 BEND 3 4 18 2.0983921 120.2290094 + 33 BEND 4 3 17 2.1018168 120.4252315 + 34 BEND 4 2 16 2.1051937 120.6187122 + 35 BEND 4 2 7 2.0975532 120.1809447 + 36 BEND 5 12 13 1.9323244 110.7140349 + 37 BEND 5 12 9 2.2145801 126.8860952 + 38 BEND 6 11 8 2.1511691 123.2529115 + 39 BEND 6 7 13 2.1352859 122.3428707 + 40 BEND 6 1 15 2.0720515 118.7198044 + 41 BEND 6 11 10 2.0248481 116.0152490 + 42 BEND 7 13 12 2.1292967 121.9997156 + 43 BEND 7 6 11 2.2004312 126.0754226 + 44 BEND 7 2 16 2.0804222 119.1994137 + 45 BEND 8 11 10 2.1071289 120.7295947 + 46 BEND 9 12 13 2.1362621 122.3987995 + 47 BEND 11 10 14 1.9035656 109.0662732 + 48 BEND 12 5 19 1.9172080 109.8479259 + 49 BEND 12 5 21 1.9290351 110.5255720 + 50 BEND 12 5 20 1.9038292 109.0813796 + 51 BEND 19 5 21 1.9116087 109.5271130 + 52 BEND 19 5 20 1.9027509 109.0195941 + 53 BEND 20 5 21 1.8990934 108.8100340 + 54 TORSION 1 6 7 13 3.1176563 178.6285455 + 55 TORSION 1 3 4 18 -3.1384961 -179.8225810 + 56 TORSION 1 6 7 2 0.0248043 1.4211790 + 57 TORSION 1 3 4 2 0.0051797 0.2967745 + 58 TORSION 1 6 11 10 -3.0830917 -176.6481425 + 59 TORSION 1 6 11 8 0.0490338 2.8094283 + 60 TORSION 2 7 6 11 -3.1110160 -178.2480883 + 61 TORSION 2 4 3 17 -3.1374227 -179.7610815 + 62 TORSION 2 7 13 12 -1.6896900 -96.8121080 + 63 TORSION 3 1 6 7 -0.0117354 -0.6723879 + 64 TORSION 3 4 2 16 -3.1399302 -179.9047486 + 65 TORSION 3 4 2 7 0.0078321 0.4487449 + 66 TORSION 3 1 6 11 3.1246793 179.0309386 + 67 TORSION 4 2 7 13 -3.1185775 -178.6813304 + 68 TORSION 4 3 1 15 3.1370407 179.7391927 + 69 TORSION 4 2 7 6 -0.0231553 -1.3267022 + 70 TORSION 4 3 1 6 -0.0030758 -0.1762304 + 71 TORSION 5 12 13 7 -3.0995727 -177.5924315 + 72 TORSION 6 11 10 14 3.1406117 179.9437980 + 73 TORSION 6 7 13 12 1.4988884 85.8799778 + 74 TORSION 6 7 2 16 3.1245197 179.0217895 + 75 TORSION 6 1 3 17 3.1395213 179.8813180 + 76 TORSION 7 6 11 10 0.0528559 3.0284195 + 77 TORSION 7 6 11 8 -3.0982039 -177.5140097 + 78 TORSION 7 2 4 18 -3.1316851 -179.4323386 + 79 TORSION 7 6 1 15 3.1313152 179.4111451 + 80 TORSION 7 13 12 9 0.0481714 2.7600208 + 81 TORSION 8 11 10 14 0.0082293 0.4715047 + 82 TORSION 9 12 5 19 -2.1123595 -121.0292850 + 83 TORSION 9 12 5 21 2.0594937 118.0002971 + 84 TORSION 9 12 5 20 -0.0277732 -1.5912857 + 85 TORSION 11 6 1 15 -0.0154554 -0.8855285 + 86 TORSION 11 6 7 13 -0.0181640 -1.0407218 + 87 TORSION 13 12 5 19 1.0357269 59.3427807 + 88 TORSION 13 12 5 21 -1.0756052 -61.6276371 + 89 TORSION 13 12 5 20 3.1203133 178.7807800 + 90 TORSION 13 7 2 16 0.0290975 1.6671614 + 91 TORSION 15 1 3 17 -0.0035475 -0.2032589 + 92 TORSION 16 2 4 18 0.0037379 0.2141679 + 93 TORSION 17 3 4 18 0.0020868 0.1195630 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7874262 * 1.3944926 * 2.4161673 * 5.9595037 + 2 CARB 2.7874262 * 0.0000000 2.4219602 * 1.3979131 * 4.5955325 + 3 CARB 1.3944926 * 2.4219602 * 0.0000000 1.4000379 * 6.5218534 + 4 CARB 2.4161673 * 1.3979131 * 1.4000379 * 0.0000000 5.9414027 + 5 CARB 5.9595037 4.5955325 6.5218534 5.9414027 0.0000000 + 6 CARB 1.4070286 * 2.4377694 * 2.4418717 * 2.8185418 * 4.6193285 + 7 CARB 2.4162792 * 1.3962413 * 2.7979220 * 2.4220119 * 3.7610384 + 8 OXYG 2.7931669 * 4.8510154 4.1874893 5.0425419 5.8074053 + 9 OXYG 4.5645553 3.5492133 5.0401309 4.6120144 2.4482996 * + 10 OXYG 3.6953473 4.3217531 4.8776568 5.1288050 3.6728861 + 11 CARB 2.4497574 * 3.8399857 3.7561016 4.3001422 4.6519356 + 12 CARB 4.6119117 3.3486051 5.1325497 4.6141695 1.5053484 * + 13 OXYG 3.7476560 2.4076635 * 4.2253116 3.7015644 2.3984292 * + 14 HYDR 4.3989493 5.2989885 5.6728732 6.0461836 4.2539553 + 15 HYDR 1.0832753 * 3.8706887 2.1512864 * 3.3991871 6.7271895 + 16 HYDR 3.8708834 1.0835221 * 3.4083029 2.1612709 * 4.4279597 + 17 HYDR 2.1515139 * 3.4077467 1.0846504 * 2.1620829 * 7.5986312 + 18 HYDR 3.4016825 2.1546203 * 2.1604141 * 1.0851432 * 6.6984712 + 19 HYDR 6.0452843 5.0439097 6.7782216 6.3529187 1.0937247 * + 20 HYDR 6.6836597 5.3906961 7.2588170 6.6971494 1.0915733 * + 21 HYDR 6.4172292 4.6387256 6.8027690 6.0328382 1.0947782 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4070286 * 2.4162792 * 2.7931669 * 4.5645553 3.6953473 + 2 CARB 2.4377694 * 1.3962413 * 4.8510154 3.5492133 4.3217531 + 3 CARB 2.4418717 * 2.7979220 * 4.1874893 5.0401309 4.8776568 + 4 CARB 2.8185418 * 2.4220119 * 5.0425419 4.6120144 5.1288050 + 5 CARB 4.6193285 3.7610384 5.8074053 2.4482996 * 3.6728861 + 6 CARB 0.0000000 1.4086743 * 2.4135689 * 3.4931369 2.4401515 * + 7 CARB 1.4086743 * 0.0000000 3.7151305 2.8304905 * 2.9281244 * + 8 OXYG 2.4135689 * 3.7151305 0.0000000 4.8721625 2.2999830 * + 9 OXYG 3.4931369 2.8304905 * 4.8721625 0.0000000 3.4909792 + 10 OXYG 2.4401515 * 2.9281244 * 2.2999830 * 3.4909792 0.0000000 + 11 CARB 1.4858939 * 2.5801810 * 1.2543573 * 3.8283714 1.3906253 * + 12 CARB 3.3499047 2.4824131 * 4.8201450 1.2282335 * 3.0331507 + 13 OXYG 2.4860868 * 1.4290871 * 4.3012766 2.3128065 * 2.6922088 * + 14 HYDR 3.2792419 3.9083897 2.3592629 * 4.2141222 0.9898439 * + 15 HYDR 2.1489652 * 3.3953570 2.4193268 * 5.3109268 3.9816151 + 16 HYDR 3.4123457 2.1446697 * 5.8117400 3.6788454 4.9723851 + 17 HYDR 3.4203067 3.8825360 4.8104839 6.0266279 5.8194379 + 18 HYDR 3.9036758 3.4035944 6.1010266 5.3831445 6.1939142 + 19 HYDR 4.6461484 4.0128785 5.4756909 3.1460850 3.2015838 + 20 HYDR 5.3734566 4.5892045 6.3958284 2.6000296 * 4.3214253 + 21 HYDR 5.1323594 4.0610373 6.5820532 3.1400768 4.4718859 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4497574 * 4.6119117 3.7476560 4.3989493 1.0832753 * + 2 CARB 3.8399857 3.3486051 2.4076635 * 5.2989885 3.8706887 + 3 CARB 3.7561016 5.1325497 4.2253116 5.6728732 2.1512864 * + 4 CARB 4.3001422 4.6141695 3.7015644 6.0461836 3.3991871 + 5 CARB 4.6519356 1.5053484 * 2.3984292 * 4.2539553 6.7271895 + 6 CARB 1.4858939 * 3.3499047 2.4860868 * 3.2792419 2.1489652 * + 7 CARB 2.5801810 * 2.4824131 * 1.4290871 * 3.9083897 3.3953570 + 8 OXYG 1.2543573 * 4.8201450 4.3012766 2.3592629 * 2.4193268 * + 9 OXYG 3.8283714 1.2282335 * 2.3128065 * 4.2141222 5.3109268 + 10 OXYG 1.3906253 * 3.0331507 2.6922088 * 0.9898439 * 3.9816151 + 11 CARB 0.0000000 3.6370179 3.0482673 1.9526726 * 2.6013679 * + 12 CARB 3.6370179 0.0000000 1.4091725 * 3.8216611 5.4164911 + 13 OXYG 3.0482673 1.4091725 * 0.0000000 3.6380064 4.6276119 + 14 HYDR 1.9526726 * 3.8216611 3.6380064 0.0000000 4.4832190 + 15 HYDR 2.6013679 * 5.4164911 4.6276119 4.4832190 0.0000000 + 16 HYDR 4.7193799 3.3799438 2.5923619 * 5.9621552 4.9541219 + 17 HYDR 4.6012120 6.1935389 5.3099008 6.5495722 2.4765646 * + 18 HYDR 5.3849417 5.4198668 4.5615787 7.1216286 4.2991429 + 19 HYDR 4.3908581 2.1401682 * 2.6559477 * 3.6209258 6.7078558 + 20 HYDR 5.3187775 2.1288411 * 3.3306034 4.7750838 7.4080972 + 21 HYDR 5.3721556 2.1494861 * 2.6842063 * 5.1209511 7.2779143 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8708834 2.1515139 * 3.4016825 6.0452843 6.6836597 + 2 CARB 1.0835221 * 3.4077467 2.1546203 * 5.0439097 5.3906961 + 3 CARB 3.4083029 1.0846504 * 2.1604141 * 6.7782216 7.2588170 + 4 CARB 2.1612709 * 2.1620829 * 1.0851432 * 6.3529187 6.6971494 + 5 CARB 4.4279597 7.5986312 6.6984712 1.0937247 * 1.0915733 * + 6 CARB 3.4123457 3.4203067 3.9036758 4.6461484 5.3734566 + 7 CARB 2.1446697 * 3.8825360 3.4035944 4.0128785 4.5892045 + 8 OXYG 5.8117400 4.8104839 6.1010266 5.4756909 6.3958284 + 9 OXYG 3.6788454 6.0266279 5.3831445 3.1460850 2.6000296 * + 10 OXYG 4.9723851 5.8194379 6.1939142 3.2015838 4.3214253 + 11 CARB 4.7193799 4.6012120 5.3849417 4.3908581 5.3187775 + 12 CARB 3.3799438 6.1935389 5.4198668 2.1401682 * 2.1288411 * + 13 OXYG 2.5923619 * 5.3099008 4.5615787 2.6559477 * 3.3306034 + 14 HYDR 5.9621552 6.5495722 7.1216286 3.6209258 4.7750838 + 15 HYDR 4.9541219 2.4765646 * 4.2991429 6.7078558 7.4080972 + 16 HYDR 0.0000000 4.3103121 2.4901308 * 5.0185790 5.2027082 + 17 HYDR 4.3103121 0.0000000 2.4956448 * 7.8555532 8.3148087 + 18 HYDR 2.4901308 * 2.4956448 * 0.0000000 7.1958964 7.4293502 + 19 HYDR 5.0185790 7.8555532 7.1958964 0.0000000 1.7793024 * + 20 HYDR 5.2027082 8.3148087 7.4293502 1.7793024 * 0.0000000 + 21 HYDR 4.2381272 7.8768471 6.6671848 1.7875213 * 1.7778365 * + + 21 HYDR + + 1 CARB 6.4172292 + 2 CARB 4.6387256 + 3 CARB 6.8027690 + 4 CARB 6.0328382 + 5 CARB 1.0947782 * + 6 CARB 5.1323594 + 7 CARB 4.0610373 + 8 OXYG 6.5820532 + 9 OXYG 3.1400768 + 10 OXYG 4.4718859 + 11 CARB 5.3721556 + 12 CARB 2.1494861 * + 13 OXYG 2.6842063 * + 14 HYDR 5.1209511 + 15 HYDR 7.2779143 + 16 HYDR 4.2381272 + 17 HYDR 7.8768471 + 18 HYDR 6.6671848 + 19 HYDR 1.7875213 * + 20 HYDR 1.7778365 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 185.5 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 185.6 SECONDS, CPU UTILIZATION IS 99.98% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 185.6 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 185.6 SECONDS, CPU UTILIZATION IS 99.97% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1228307843 -648.1228307843 0.045045958 0.024184680 0.000000000 1.000000000 25257917 607169 + 2 1 0 -648.1411442517 -0.0183134674 0.016658211 0.006398732 0.000000000 1.000000000 24810879 674273 + 3 2 0 -648.1408612364 0.0002830153 0.012728855 0.012310865 0.000000000 1.000000000 24138275 707641 + 4 3 0 -648.1416408737 -0.0007796372 0.004675293 0.005220260 0.000000000 1.000000000 23879138 718421 + 5 4 0 -648.1417313965 -0.0000905228 0.001194263 0.000798596 0.000000000 1.000000000 22690703 757658 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1443732870 -0.0026418906 0.003267437 0.001415442 25257661 607275 + 7 6 0 -648.1444108708 -0.0000375838 0.002936502 0.000974833 23388846 736250 + 8 7 0 -648.1444039995 0.0000068713 0.001669891 0.001523826 21939795 780301 + 9 8 0 -648.1444160225 -0.0000120229 0.000258648 0.000162779 21177362 801403 + 10 9 0 -648.1444162094 -0.0000001870 0.000066905 0.000088346 19967693 832718 + 11 10 0 -648.1444162544 -0.0000000450 0.000027597 0.000025476 18944884 856394 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 106.4 SECONDS ( 9.7 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.8 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1444162544 AFTER 11 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.2869803583 + TOTAL ELECTRON NUMBER = 94.0002423970 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 111.76 TOTAL CPU TIME = 297.3 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 297.4 SECONDS, CPU UTILIZATION IS 99.98% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 297.5 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 297.6 SECONDS, CPU UTILIZATION IS 99.98% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.75 TOTAL CPU TIME = 331.3 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 331.3 SECONDS, CPU UTILIZATION IS 99.98% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.20 TOTAL CPU TIME = 334.5 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 334.5 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 1 ENERGY= -648.1444163 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0046295 -0.0028798 0.0008714 + 2 CARBON 6.0 0.0002136 -0.0012659 -0.0006934 + 3 CARBON 6.0 0.0009124 0.0004848 -0.0003994 + 4 CARBON 6.0 0.0001532 0.0007857 0.0006860 + 5 CARBON 6.0 -0.0022486 -0.0006671 -0.0034383 + 6 CARBON 6.0 0.0062576 0.0054441 -0.0011904 + 7 CARBON 6.0 0.0099139 -0.0020665 -0.0011471 + 8 OXYGEN 8.0 0.0125648 -0.0143372 0.0077074 + 9 OXYGEN 8.0 0.0011896 0.0007852 0.0025120 + 10 OXYGEN 8.0 -0.0068908 0.0034778 -0.0035002 + 11 CARBON 6.0 -0.0042989 0.0128604 -0.0060758 + 12 CARBON 6.0 -0.0052884 0.0012615 -0.0026846 + 13 OXYGEN 8.0 -0.0049825 -0.0009941 0.0024357 + 14 HYDROGEN 1.0 -0.0038003 -0.0056218 0.0010439 + 15 HYDROGEN 1.0 0.0021678 0.0014042 0.0000738 + 16 HYDROGEN 1.0 0.0011732 0.0005515 -0.0003883 + 17 HYDROGEN 1.0 0.0001234 -0.0000659 -0.0000148 + 18 HYDROGEN 1.0 0.0004475 -0.0001556 0.0002179 + 19 HYDROGEN 1.0 -0.0010653 -0.0008093 0.0026617 + 20 HYDROGEN 1.0 -0.0011380 -0.0004248 -0.0006490 + 21 HYDROGEN 1.0 -0.0007746 0.0022327 0.0019715 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9592000 0.0065369 + 2 SYM.CRD. 1.1734980 0.0042787 + 3 SYM.CRD. -0.1238690 0.0084556 + 4 SYM.CRD. -0.7211221 -0.0006086 + 5 SYM.CRD. 1.5613960 0.0132273 + 6 SYM.CRD. -3.0487488 -0.0053985 + 7 SYM.CRD. 0.4638413 0.0060529 + 8 SYM.CRD. 1.2965221 0.0000675 + 9 SYM.CRD. 1.5761901 0.0120668 + 10 SYM.CRD. 0.8231629 0.0010292 + 11 SYM.CRD. 0.0860456 0.0022699 + 12 SYM.CRD. -0.4568730 -0.0019700 + 13 SYM.CRD. -2.8541644 -0.0021854 + 14 SYM.CRD. 0.1868739 -0.0004692 + 15 SYM.CRD. 1.4567629 0.0005463 + 16 SYM.CRD. 1.6572066 -0.0009445 + 17 SYM.CRD. 0.2333454 0.0012416 + 18 SYM.CRD. -0.2029276 -0.0016856 + 19 SYM.CRD. 0.8467419 -0.0022855 + 20 SYM.CRD. -1.3868600 0.0004132 + 21 SYM.CRD. -0.7555197 0.0017500 + 22 SYM.CRD. 1.4304494 0.0004477 + 23 SYM.CRD. -2.4755210 -0.0019153 + 24 SYM.CRD. 0.4546082 0.0017827 + 25 SYM.CRD. -0.0277363 0.0024839 + 26 SYM.CRD. 0.5330385 0.0001466 + 27 SYM.CRD. 1.6107333 -0.0011134 + 28 SYM.CRD. 0.7266156 0.0098872 + 29 SYM.CRD. -0.3300593 -0.0133478 + 30 SYM.CRD. -0.0308695 -0.0011104 + 31 SYM.CRD. 0.4715062 0.0033135 + 32 SYM.CRD. -0.2453833 -0.0004247 + 33 SYM.CRD. 0.3154393 0.0032564 + 34 SYM.CRD. 0.0177225 0.0029439 + 35 SYM.CRD. -0.7837518 -0.0091339 + 36 SYM.CRD. 0.4257417 0.0076449 + 37 SYM.CRD. -0.1575422 0.0011577 + 38 SYM.CRD. 0.2633245 0.0024302 + 39 SYM.CRD. -0.9185244 0.0010345 + 40 SYM.CRD. -0.0435026 -0.0002267 + 41 SYM.CRD. -0.3298515 0.0065316 + 42 SYM.CRD. -0.0422452 0.0022739 + 43 SYM.CRD. -0.1086337 -0.0035438 + 44 SYM.CRD. 0.2580851 -0.0028248 + 45 SYM.CRD. 0.2231772 0.0028182 + 46 SYM.CRD. 0.3132351 -0.0001211 + 47 SYM.CRD. 0.1563140 0.0024438 + 48 SYM.CRD. 2.1041200 0.0009020 + 49 SYM.CRD. 1.3330507 0.0007737 + 50 SYM.CRD. -0.4280887 0.0004245 + 51 SYM.CRD. -0.7670944 -0.0009382 + 52 SYM.CRD. -0.1911758 -0.0002764 + 53 SYM.CRD. 0.7002415 -0.0010618 + 54 SYM.CRD. -0.3291477 0.0003789 + 55 SYM.CRD. 0.2430798 0.0005465 + 56 SYM.CRD. 0.3088577 0.0005569 + 57 SYM.CRD. 0.0168783 -0.0002390 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0143290 RMS GRADIENT = 0.0041690 + + NSERCH: 1 E= -648.1444162544 GRAD. MAX= 0.0143290 R.M.S.= 0.0041690 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0070051148 + PREDICTED ENERGY CHANGE WAS -0.0104155751 RATIO= 0.673 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.065111 + RADIUS OF STEP TAKEN= 0.06511 CURRENT TRUST RADIUS= 0.26670 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00030288 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1020936113 -0.1972684388 0.3317263353 + CARBON 6.0 0.7404102024 2.0442731866 -0.6183789871 + CARBON 6.0 2.8071390922 0.9727815660 0.0527581194 + CARBON 6.0 2.1238321511 2.0979658033 -0.4272924488 + CARBON 6.0 -3.6678764559 1.0229327435 -0.0604675972 + CARBON 6.0 0.7085045336 -0.2737695867 0.1442580459 + CARBON 6.0 0.0411537400 0.8744156457 -0.3235365475 + OXYGEN 8.0 0.7010618576 -2.5529029671 0.9102497871 + OXYGEN 8.0 -1.9148140140 1.4166358374 1.6015023015 + OXYGEN 8.0 -1.2752707148 -1.6684758276 0.2091488774 + CARBON 6.0 0.0807036389 -1.5785497106 0.4588522970 + CARBON 6.0 -2.2651323685 1.1372578949 0.4600953131 + OXYGEN 8.0 -1.3522310484 0.8796406391 -0.5731352964 + HYDROGEN 1.0 -1.5792603688 -2.5700385290 0.4533584333 + HYDROGEN 1.0 2.6172748573 -1.0759480379 0.6999936246 + HYDROGEN 1.0 0.1945221851 2.9028391089 -0.9907445684 + HYDROGEN 1.0 3.8798679249 1.0070342235 0.2076437377 + HYDROGEN 1.0 2.6630429307 3.0127387914 -0.6501753481 + HYDROGEN 1.0 -3.8327196679 0.0188335828 -0.4617462317 + HYDROGEN 1.0 -4.3641424923 1.2048767157 0.7598576398 + HYDROGEN 1.0 -3.8458018587 1.7579186329 -0.8518919051 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0467664 1.0831022 + 2 STRETCH 1 6 2.6611524 1.4082213 + 3 STRETCH 1 3 2.6347480 1.3942487 + 4 STRETCH 2 7 2.6351064 1.3944384 + 5 STRETCH 2 4 2.6410591 1.3975884 + 6 STRETCH 2 16 2.0473551 1.0834137 + 7 STRETCH 3 4 2.6479077 1.4012125 + 8 STRETCH 3 17 2.0492072 1.0843938 + 9 STRETCH 4 18 2.0503611 1.0850045 + 10 STRETCH 5 20 2.0621608 1.0912486 + 11 STRETCH 5 12 2.8356892 1.5005822 + 12 STRETCH 5 21 2.0685502 1.0946297 + 13 STRETCH 5 19 2.0669948 1.0938066 + 14 STRETCH 6 11 2.8000834 1.4817404 + 15 STRETCH 6 7 2.6607706 1.4080192 + 16 STRETCH 7 13 2.6750458 1.4155734 + 17 STRETCH 8 11 2.3435408 1.2401485 + 18 STRETCH 9 12 2.3171962 1.2262075 + 19 STRETCH 10 14 1.8562298 0.9822746 + 20 STRETCH 10 11 2.6110413 1.3817036 + 21 STRETCH 12 13 2.6505527 1.4026122 + 22 BEND 1 3 17 2.0922842 119.8790564 + 23 BEND 1 3 4 2.0895899 119.7246829 + 24 BEND 1 6 11 2.0251279 116.0312841 + 25 BEND 1 6 7 2.0589188 117.9673578 + 26 BEND 2 7 13 2.0411730 116.9505959 + 27 BEND 2 4 3 2.0928979 119.9142188 + 28 BEND 2 7 6 2.1137900 121.1112473 + 29 BEND 2 4 18 2.0900509 119.7510928 + 30 BEND 3 1 6 2.1169215 121.2906684 + 31 BEND 3 1 15 2.1040189 120.5514035 + 32 BEND 3 4 18 2.1002349 120.3345933 + 33 BEND 4 3 17 2.1013110 120.3962511 + 34 BEND 4 2 16 2.1121532 121.0174613 + 35 BEND 4 2 7 2.0940477 119.9800954 + 36 BEND 5 12 13 1.9165229 109.8086726 + 37 BEND 5 12 9 2.2235045 127.3974217 + 38 BEND 6 11 8 2.1617826 123.8610212 + 39 BEND 6 7 13 2.1271884 121.8789201 + 40 BEND 6 1 15 2.0622447 118.1579159 + 41 BEND 6 11 10 2.0205491 115.7689341 + 42 BEND 7 13 12 2.1076627 120.7601787 + 43 BEND 7 6 11 2.1991289 126.0008072 + 44 BEND 7 2 16 2.0769761 119.0019672 + 45 BEND 8 11 10 2.1008269 120.3685151 + 46 BEND 9 12 13 2.1431416 122.7929707 + 47 BEND 11 10 14 1.8949617 108.5733094 + 48 BEND 12 5 19 1.9156794 109.7603442 + 49 BEND 12 5 21 1.9300830 110.5856121 + 50 BEND 12 5 20 1.8996529 108.8420924 + 51 BEND 19 5 21 1.9035399 109.0648050 + 52 BEND 19 5 20 1.9099423 109.4316350 + 53 BEND 20 5 21 1.9048184 109.1380541 + 54 TORSION 1 6 7 13 3.1132840 178.3780364 + 55 TORSION 1 3 4 18 -3.1386748 -179.8328212 + 56 TORSION 1 6 7 2 0.0220413 1.2628712 + 57 TORSION 1 3 4 2 0.0048801 0.2796083 + 58 TORSION 1 6 11 10 -3.0868086 -176.8611054 + 59 TORSION 1 6 11 8 0.0469352 2.6891902 + 60 TORSION 2 7 6 11 -3.1146337 -178.4553666 + 61 TORSION 2 4 3 17 -3.1373355 -179.7560857 + 62 TORSION 2 7 13 12 -1.6967842 -97.2185756 + 63 TORSION 3 1 6 7 -0.0101704 -0.5827203 + 64 TORSION 3 4 2 16 -3.1392029 -179.8630774 + 65 TORSION 3 4 2 7 0.0068146 0.3904478 + 66 TORSION 3 1 6 11 3.1269947 179.1635968 + 67 TORSION 4 2 7 13 -3.1142617 -178.4340533 + 68 TORSION 4 3 1 15 3.1378207 179.7838857 + 69 TORSION 4 2 7 6 -0.0206316 -1.1821062 + 70 TORSION 4 3 1 6 -0.0030586 -0.1752471 + 71 TORSION 5 12 13 7 -3.0983889 -177.5246091 + 72 TORSION 6 11 10 14 3.1415925 179.9999925 + 73 TORSION 6 7 13 12 1.4931666 85.5521470 + 74 TORSION 6 7 2 16 3.1252968 179.0663192 + 75 TORSION 6 1 3 17 3.1391537 179.8602604 + 76 TORSION 7 6 11 10 0.0499503 2.8619425 + 77 TORSION 7 6 11 8 -3.0994912 -177.5877619 + 78 TORSION 7 2 4 18 -3.1328273 -179.4977830 + 79 TORSION 7 6 1 15 3.1321190 179.4571977 + 80 TORSION 7 13 12 9 0.0489293 2.8034403 + 81 TORSION 8 11 10 14 0.0075539 0.4328091 + 82 TORSION 9 12 5 19 -2.1169966 -121.2949720 + 83 TORSION 9 12 5 21 2.0652286 118.3288822 + 84 TORSION 9 12 5 20 -0.0270952 -1.5524402 + 85 TORSION 11 6 1 15 -0.0139013 -0.7964852 + 86 TORSION 11 6 7 13 -0.0233909 -1.3402014 + 87 TORSION 13 12 5 19 1.0306545 59.0521513 + 88 TORSION 13 12 5 21 -1.0703056 -61.3239946 + 89 TORSION 13 12 5 20 3.1205559 178.7946830 + 90 TORSION 13 7 2 16 0.0316668 1.8143721 + 91 TORSION 15 1 3 17 -0.0031522 -0.1806068 + 92 TORSION 16 2 4 18 0.0043405 0.2486919 + 93 TORSION 17 3 4 18 0.0022948 0.1314847 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7895144 * 1.3942487 * 2.4175778 * 5.9106059 + 2 CARB 2.7895144 * 0.0000000 2.4227851 * 1.3975884 * 4.5593193 + 3 CARB 1.3942487 * 2.4227851 * 0.0000000 1.4012125 * 6.4761996 + 4 CARB 2.4175778 * 1.3975884 * 1.4012125 * 0.0000000 5.9020458 + 5 CARB 5.9106059 4.5593193 6.4761996 5.9020458 0.0000000 + 6 CARB 1.4082213 * 2.4404826 * 2.4426480 * 2.8204523 * 4.5690327 + 7 CARB 2.4135761 * 1.3944384 * 2.7931968 * 2.4177241 * 3.7213126 + 8 OXYG 2.8011771 * 4.8448202 4.1953909 5.0441922 5.7285701 + 9 OXYG 4.5113817 3.5173878 4.9892340 4.5706544 2.4475241 * + 10 OXYG 3.6859281 4.3049131 4.8648503 5.1132221 3.6112235 + 11 CARB 2.4515539 * 3.8367285 3.7560157 4.2984175 4.5923041 + 12 CARB 4.5683807 3.3194984 5.0912586 4.5796753 1.5005822 * + 13 OXYG 3.7297274 2.3953211 * 4.2072292 3.6862721 2.3760418 * + 14 HYDR 4.3814609 5.2745962 5.6526591 6.0231806 4.1875741 + 15 HYDR 1.0831022 * 3.8725325 2.1569087 * 3.4041135 6.6698372 + 16 HYDR 3.8727800 1.0834137 * 3.4117132 2.1650719 * 4.3951776 + 17 HYDR 2.1508656 * 3.4079866 1.0843938 * 2.1626228 * 7.5525215 + 18 HYDR 3.4033721 2.1530103 * 2.1624765 * 1.0850045 * 6.6624037 + 19 HYDR 5.9915196 5.0040440 6.7277378 6.3090798 1.0938066 * + 20 HYDR 6.6303482 5.3535578 7.2097946 6.6558807 1.0912486 * + 21 HYDR 6.3719047 4.6010725 6.7599153 5.9943679 1.0946297 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4082213 * 2.4135761 * 2.8011771 * 4.5113817 3.6859281 + 2 CARB 2.4404826 * 1.3944384 * 4.8448202 3.5173878 4.3049131 + 3 CARB 2.4426480 * 2.7931968 * 4.1953909 4.9892340 4.8648503 + 4 CARB 2.8204523 * 2.4177241 * 5.0441922 4.5706544 5.1132221 + 5 CARB 4.5690327 3.7213126 5.7285701 2.4475241 * 3.6112235 + 6 CARB 0.0000000 1.4080192 * 2.4044225 * 3.4442461 2.4258567 * + 7 CARB 1.4080192 * 0.0000000 3.7019212 2.7974251 * 2.9125632 * + 8 OXYG 2.4044225 * 3.7019212 0.0000000 4.8039437 2.2758832 * + 9 OXYG 3.4442461 2.7974251 * 4.8039437 0.0000000 3.4446448 + 10 OXYG 2.4258567 * 2.9125632 * 2.2758832 * 3.4446448 0.0000000 + 11 CARB 1.4817404 * 2.5750215 * 1.2401485 * 3.7760927 1.3817036 * + 12 CARB 3.3065493 2.4499226 * 4.7558632 1.2262075 * 2.9857900 * + 13 OXYG 2.4681247 * 1.4155734 * 4.2660050 2.3095264 * 2.6666063 * + 14 HYDR 3.2561115 3.8850447 2.3257069 * 4.1622594 0.9822746 * + 15 HYDR 2.1437669 * 3.3893853 2.4284719 * 5.2502878 3.9678620 + 16 HYDR 3.4122209 2.1408387 * 5.7996106 3.6575734 4.9494399 + 17 HYDR 3.4208218 3.8775594 4.8240663 5.9740233 5.8080815 + 18 HYDR 3.9054426 3.3990325 6.1041514 5.3455001 6.1775823 + 19 HYDR 4.5908142 3.9696370 5.3899329 3.1447111 3.1365042 + 20 HYDR 5.3195024 4.5485803 6.3087099 2.5985414 * 4.2544757 + 21 HYDR 5.0854477 4.0209652 6.5086324 3.1407533 4.4128921 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4515539 * 4.5683807 3.7297274 4.3814609 1.0831022 * + 2 CARB 3.8367285 3.3194984 2.3953211 * 5.2745962 3.8725325 + 3 CARB 3.7560157 5.0912586 4.2072292 5.6526591 2.1569087 * + 4 CARB 4.2984175 4.5796753 3.6862721 6.0231806 3.4041135 + 5 CARB 4.5923041 1.5005822 * 2.3760418 * 4.1875741 6.6698372 + 6 CARB 1.4817404 * 3.3065493 2.4681247 * 3.2561115 2.1437669 * + 7 CARB 2.5750215 * 2.4499226 * 1.4155734 * 3.8850447 3.3893853 + 8 OXYG 1.2401485 * 4.7558632 4.2660050 2.3257069 * 2.4284719 * + 9 OXYG 3.7760927 1.2262075 * 2.3095264 * 4.1622594 5.2502878 + 10 OXYG 1.3817036 * 2.9857900 * 2.6666063 * 0.9822746 * 3.9678620 + 11 CARB 0.0000000 3.5886709 3.0267144 1.9335358 * 2.5971044 * + 12 CARB 3.5886709 0.0000000 1.4026122 * 3.7702139 5.3659791 + 13 OXYG 3.0267144 1.4026122 * 0.0000000 3.6063164 4.6045805 + 14 HYDR 1.9335358 * 3.7702139 3.6063164 0.0000000 4.4613948 + 15 HYDR 2.5971044 * 5.3659791 4.6045805 4.4613948 0.0000000 + 16 HYDR 4.7113832 3.3573969 2.5807315 * 5.9316210 4.9557112 + 17 HYDR 4.6023906 6.1515623 5.2915692 6.5313021 2.4850281 * + 18 HYDR 5.3831542 5.3886029 4.5473584 7.0980509 4.3060900 + 19 HYDR 4.3259701 2.1349461 * 2.6279688 * 3.5521478 6.6445930 + 20 HYDR 5.2530681 2.1213847 * 3.3097219 4.7010100 7.3447895 + 21 HYDR 5.3167205 2.1459371 * 2.6583779 * 5.0568866 7.2256840 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8727800 2.1508656 * 3.4033721 5.9915196 6.6303482 + 2 CARB 1.0834137 * 3.4079866 2.1530103 * 5.0040440 5.3535578 + 3 CARB 3.4117132 1.0843938 * 2.1624765 * 6.7277378 7.2097946 + 4 CARB 2.1650719 * 2.1626228 * 1.0850045 * 6.3090798 6.6558807 + 5 CARB 4.3951776 7.5525215 6.6624037 1.0938066 * 1.0912486 * + 6 CARB 3.4122209 3.4208218 3.9054426 4.5908142 5.3195024 + 7 CARB 2.1408387 * 3.8775594 3.3990325 3.9696370 4.5485803 + 8 OXYG 5.7996106 4.8240663 6.1041514 5.3899329 6.3087099 + 9 OXYG 3.6575734 5.9740233 5.3455001 3.1447111 2.5985414 * + 10 OXYG 4.9494399 5.8080815 6.1775823 3.1365042 4.2544757 + 11 CARB 4.7113832 4.6023906 5.3831542 4.3259701 5.2530681 + 12 CARB 3.3573969 6.1515623 5.3886029 2.1349461 * 2.1213847 * + 13 OXYG 2.5807315 * 5.2915692 4.5473584 2.6279688 * 3.3097219 + 14 HYDR 5.9316210 6.5313021 7.0980509 3.5521478 4.7010100 + 15 HYDR 4.9557112 2.4850281 * 4.3060900 6.6445930 7.3447895 + 16 HYDR 0.0000000 4.3141609 2.4943256 * 4.9815664 5.1700201 + 17 HYDR 4.3141609 0.0000000 2.4978726 * 7.8043982 8.2648527 + 18 HYDR 2.4943256 * 2.4978726 * 0.0000000 7.1549917 7.3917449 + 19 HYDR 4.9815664 7.8043982 7.1549917 0.0000000 1.7836548 * + 20 HYDR 5.1700201 8.2648527 7.3917449 1.7836548 * 0.0000000 + 21 HYDR 4.2017070 7.8340549 6.6317663 1.7823584 * 1.7810865 * + + 21 HYDR + + 1 CARB 6.3719047 + 2 CARB 4.6010725 + 3 CARB 6.7599153 + 4 CARB 5.9943679 + 5 CARB 1.0946297 * + 6 CARB 5.0854477 + 7 CARB 4.0209652 + 8 OXYG 6.5086324 + 9 OXYG 3.1407533 + 10 OXYG 4.4128921 + 11 CARB 5.3167205 + 12 CARB 2.1459371 * + 13 OXYG 2.6583779 * + 14 HYDR 5.0568866 + 15 HYDR 7.2256840 + 16 HYDR 4.2017070 + 17 HYDR 7.8340549 + 18 HYDR 6.6317663 + 19 HYDR 1.7823584 * + 20 HYDR 1.7810865 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 334.5 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 334.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 334.5 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 334.6 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1421710441 -648.1421710441 0.011391864 0.004062724 0.000000000 1.000000000 25524980 601097 + 2 1 0 -648.1427592720 -0.0005882279 0.003394800 0.001777275 0.000000000 1.000000000 24363277 703506 + 3 2 0 -648.1427693377 -0.0000100657 0.001905019 0.001361628 0.000000000 1.000000000 23273658 742395 + 4 3 0 -648.1427935433 -0.0000242056 0.000607493 0.000563512 0.000000000 1.000000000 22867813 754570 + 5 4 0 -648.1427967309 -0.0000031876 0.000201202 0.000184118 0.000000000 1.000000000 21398920 794908 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1455687188 -0.0027719879 0.003654491 0.001449651 25525072 601087 + 7 6 0 -648.1456128519 -0.0000441331 0.001534418 0.000563387 23626301 730758 + 8 7 0 -648.1456088438 0.0000040081 0.000833905 0.001242606 22257623 772552 + 9 8 0 -648.1456152230 -0.0000063792 0.000248623 0.000119745 21585136 791374 + 10 9 0 -648.1456153869 -0.0000001639 0.000075229 0.000075395 19891427 834243 + 11 10 0 -648.1456154311 -0.0000000442 0.000016713 0.000013025 18726408 862482 + 12 11 0 -648.1456154327 -0.0000000016 0.000009254 0.000009487 17025328 898311 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 121.2 SECONDS ( 10.1 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.8 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1456154327 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3172676715 + TOTAL ELECTRON NUMBER = 94.0002254803 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 126.66 TOTAL CPU TIME = 461.2 ( 7.7 MIN) + TOTAL WALL CLOCK TIME= 461.2 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 461.4 ( 7.7 MIN) + TOTAL WALL CLOCK TIME= 461.4 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.76 TOTAL CPU TIME = 495.1 ( 8.3 MIN) + TOTAL WALL CLOCK TIME= 495.2 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.24 TOTAL CPU TIME = 498.4 ( 8.3 MIN) + TOTAL WALL CLOCK TIME= 498.4 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 2 ENERGY= -648.1456154 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0021896 -0.0016786 0.0006425 + 2 CARBON 6.0 -0.0013679 -0.0009937 -0.0007826 + 3 CARBON 6.0 0.0009218 0.0001170 -0.0002201 + 4 CARBON 6.0 -0.0000895 0.0008033 0.0004640 + 5 CARBON 6.0 0.0004763 -0.0007977 -0.0043965 + 6 CARBON 6.0 0.0017855 0.0015566 -0.0005026 + 7 CARBON 6.0 0.0040445 0.0004277 -0.0003208 + 8 OXYGEN 8.0 0.0001283 0.0001007 0.0004785 + 9 OXYGEN 8.0 0.0001521 0.0001034 -0.0002966 + 10 OXYGEN 8.0 -0.0012118 -0.0009965 -0.0007712 + 11 CARBON 6.0 0.0005101 -0.0001714 -0.0007955 + 12 CARBON 6.0 -0.0002531 0.0017139 0.0006335 + 13 OXYGEN 8.0 -0.0026904 -0.0021426 0.0029604 + 14 HYDROGEN 1.0 -0.0003373 0.0002496 -0.0002227 + 15 HYDROGEN 1.0 0.0008259 0.0009627 -0.0000034 + 16 HYDROGEN 1.0 0.0006772 0.0002251 -0.0002861 + 17 HYDROGEN 1.0 -0.0000772 -0.0001342 0.0000156 + 18 HYDROGEN 1.0 0.0000325 -0.0000705 0.0001091 + 19 HYDROGEN 1.0 -0.0007689 -0.0006427 0.0018222 + 20 HYDROGEN 1.0 0.0000640 -0.0002206 -0.0000082 + 21 HYDROGEN 1.0 -0.0006325 0.0015887 0.0014804 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9501484 0.0001223 + 2 SYM.CRD. 1.1694812 -0.0000419 + 3 SYM.CRD. -0.1345095 0.0013258 + 4 SYM.CRD. -0.7212371 0.0018734 + 5 SYM.CRD. 1.5447612 0.0033792 + 6 SYM.CRD. -3.0440370 -0.0001550 + 7 SYM.CRD. 0.4570245 0.0017478 + 8 SYM.CRD. 1.2953564 0.0009712 + 9 SYM.CRD. 1.5647219 0.0008259 + 10 SYM.CRD. 0.8227367 -0.0000532 + 11 SYM.CRD. 0.0817365 0.0007876 + 12 SYM.CRD. -0.4534400 0.0000962 + 13 SYM.CRD. -2.8542204 0.0002806 + 14 SYM.CRD. 0.1872755 0.0002067 + 15 SYM.CRD. 1.4546080 0.0007398 + 16 SYM.CRD. 1.6589806 -0.0005643 + 17 SYM.CRD. 0.2316039 -0.0001512 + 18 SYM.CRD. -0.1999505 -0.0011087 + 19 SYM.CRD. 0.8481575 0.0000060 + 20 SYM.CRD. -1.3896914 -0.0003027 + 21 SYM.CRD. -0.7581129 0.0001572 + 22 SYM.CRD. 1.4301198 -0.0003280 + 23 SYM.CRD. -2.4744166 -0.0004521 + 24 SYM.CRD. 0.4526245 -0.0000378 + 25 SYM.CRD. -0.0328630 0.0017859 + 26 SYM.CRD. 0.5336614 -0.0003995 + 27 SYM.CRD. 1.6128600 -0.0012017 + 28 SYM.CRD. 0.7210834 -0.0006077 + 29 SYM.CRD. -0.3201207 -0.0022832 + 30 SYM.CRD. -0.0306906 0.0004883 + 31 SYM.CRD. 0.4701337 -0.0010286 + 32 SYM.CRD. -0.2434387 -0.0003717 + 33 SYM.CRD. 0.3119403 0.0000614 + 34 SYM.CRD. 0.0150105 0.0007972 + 35 SYM.CRD. -0.7755032 -0.0010721 + 36 SYM.CRD. 0.4188105 -0.0006588 + 37 SYM.CRD. -0.1589766 -0.0001253 + 38 SYM.CRD. 0.2616347 0.0011619 + 39 SYM.CRD. -0.9210419 0.0008541 + 40 SYM.CRD. -0.0445017 -0.0001079 + 41 SYM.CRD. -0.3352028 0.0004844 + 42 SYM.CRD. -0.0459482 0.0010043 + 43 SYM.CRD. -0.1053660 -0.0009413 + 44 SYM.CRD. 0.2628906 -0.0013592 + 45 SYM.CRD. 0.2195382 0.0014704 + 46 SYM.CRD. 0.3122513 0.0016803 + 47 SYM.CRD. 0.1569611 -0.0001596 + 48 SYM.CRD. 2.1016899 0.0010838 + 49 SYM.CRD. 1.3326308 -0.0004025 + 50 SYM.CRD. -0.4295275 -0.0005124 + 51 SYM.CRD. -0.7650312 -0.0004529 + 52 SYM.CRD. -0.1898416 -0.0001258 + 53 SYM.CRD. 0.7021892 -0.0019559 + 54 SYM.CRD. -0.3298029 0.0006530 + 55 SYM.CRD. 0.2421421 0.0002033 + 56 SYM.CRD. 0.3079262 0.0003107 + 57 SYM.CRD. 0.0172060 0.0000248 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0044172 RMS GRADIENT = 0.0012373 + + NSERCH: 2 E= -648.1456154327 GRAD. MAX= 0.0044172 R.M.S.= 0.0012373 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0011991783 + PREDICTED ENERGY CHANGE WAS -0.0010232982 RATIO= 1.172 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.034782 + RADIUS OF STEP TAKEN= 0.03478 CURRENT TRUST RADIUS= 0.09208 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00017616 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0971999620 -0.1967454851 0.3294557104 + CARBON 6.0 0.7388499521 2.0475602432 -0.6164927515 + CARBON 6.0 2.8035694035 0.9718558153 0.0519781856 + CARBON 6.0 2.1220377072 2.0986588373 -0.4257485731 + CARBON 6.0 -3.6592421675 1.0225388514 -0.0632885114 + CARBON 6.0 0.7022814966 -0.2724947225 0.1431629059 + CARBON 6.0 0.0370412550 0.8778849193 -0.3251485761 + OXYGEN 8.0 0.6989771768 -2.5504526900 0.9105101923 + OXYGEN 8.0 -1.9068906594 1.4009011965 1.6016016433 + OXYGEN 8.0 -1.2772286694 -1.6650254182 0.2201244091 + CARBON 6.0 0.0778404659 -1.5763064388 0.4613188177 + CARBON 6.0 -2.2586465414 1.1328340717 0.4577042571 + OXYGEN 8.0 -1.3495045579 0.8853139124 -0.5803370220 + HYDROGEN 1.0 -1.5773713547 -2.5669036704 0.4678919044 + HYDROGEN 1.0 2.6051906245 -1.0805158576 0.6973514433 + HYDROGEN 1.0 0.1907168283 2.9052074330 -0.9878790508 + HYDROGEN 1.0 3.8764927063 1.0048892688 0.2064104212 + HYDROGEN 1.0 2.6621314451 3.0132724644 -0.6475523509 + HYDROGEN 1.0 -3.8180634253 0.0234654834 -0.4791200645 + HYDROGEN 1.0 -4.3587373113 1.1959277901 0.7562726964 + HYDROGEN 1.0 -3.8345999239 1.7605161893 -0.8522779625 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479363 1.0837213 + 2 STRETCH 1 6 2.6632673 1.4093404 + 3 STRETCH 1 3 2.6331557 1.3934061 + 4 STRETCH 2 7 2.6358509 1.3948323 + 5 STRETCH 2 4 2.6403488 1.3972125 + 6 STRETCH 2 16 2.0474869 1.0834835 + 7 STRETCH 3 4 2.6472312 1.4008545 + 8 STRETCH 3 17 2.0493771 1.0844837 + 9 STRETCH 4 18 2.0505192 1.0850881 + 10 STRETCH 5 20 2.0623463 1.0913468 + 11 STRETCH 5 12 2.8316058 1.4984214 + 12 STRETCH 5 21 2.0682490 1.0944703 + 13 STRETCH 5 19 2.0668866 1.0937494 + 14 STRETCH 6 11 2.7972252 1.4802279 + 15 STRETCH 6 7 2.6625921 1.4089832 + 16 STRETCH 7 13 2.6642359 1.4098531 + 17 STRETCH 8 11 2.3424559 1.2395744 + 18 STRETCH 9 12 2.3175880 1.2264149 + 19 STRETCH 10 14 1.8562254 0.9822722 + 20 STRETCH 10 11 2.6063550 1.3792238 + 21 STRETCH 12 13 2.6492146 1.4019041 + 22 BEND 1 3 17 2.0929199 119.9154754 + 23 BEND 1 3 4 2.0896390 119.7274983 + 24 BEND 1 6 11 2.0224663 115.8787823 + 25 BEND 1 6 7 2.0571011 117.8632131 + 26 BEND 2 7 13 2.0404815 116.9109772 + 27 BEND 2 4 3 2.0929716 119.9184409 + 28 BEND 2 7 6 2.1135929 121.0999526 + 29 BEND 2 4 18 2.0893979 119.7136836 + 30 BEND 3 1 6 2.1182369 121.3660363 + 31 BEND 3 1 15 2.1105267 120.9242718 + 32 BEND 3 4 18 2.1008144 120.3678002 + 33 BEND 4 3 17 2.1006264 120.3570259 + 34 BEND 4 2 16 2.1160865 121.2428238 + 35 BEND 4 2 7 2.0946861 120.0166753 + 36 BEND 5 12 13 1.9131659 109.6163299 + 37 BEND 5 12 9 2.2249409 127.4797258 + 38 BEND 6 11 8 2.1636275 123.9667239 + 39 BEND 6 7 13 2.1279826 121.9244212 + 40 BEND 6 1 15 2.0544217 117.7096904 + 41 BEND 6 11 10 2.0192115 115.6922992 + 42 BEND 7 13 12 2.0998195 120.3107973 + 43 BEND 7 6 11 2.2036127 126.2577063 + 44 BEND 7 2 16 2.0724108 118.7403904 + 45 BEND 8 11 10 2.1003321 120.3401633 + 46 BEND 9 12 13 2.1450652 122.9031815 + 47 BEND 11 10 14 1.8914195 108.3703551 + 48 BEND 12 5 19 1.9125647 109.5818874 + 49 BEND 12 5 21 1.9291979 110.5348949 + 50 BEND 12 5 20 1.9031849 109.0444609 + 51 BEND 19 5 21 1.8950201 108.5766530 + 52 BEND 19 5 20 1.9151209 109.7283454 + 53 BEND 20 5 21 1.9087311 109.3622387 + 54 TORSION 1 6 7 13 3.1072681 178.0333474 + 55 TORSION 1 3 4 18 -3.1389161 -179.8466452 + 56 TORSION 1 6 7 2 0.0182942 1.0481821 + 57 TORSION 1 3 4 2 0.0044237 0.2534612 + 58 TORSION 1 6 11 10 -3.0922080 -177.1704674 + 59 TORSION 1 6 11 8 0.0436577 2.5014027 + 60 TORSION 2 7 6 11 -3.1196733 -178.7441147 + 61 TORSION 2 4 3 17 -3.1373023 -179.7541827 + 62 TORSION 2 7 13 12 -1.7069255 -97.7996269 + 63 TORSION 3 1 6 7 -0.0081932 -0.4694386 + 64 TORSION 3 4 2 16 -3.1381889 -179.8049799 + 65 TORSION 3 4 2 7 0.0055409 0.3174704 + 66 TORSION 3 1 6 11 3.1301504 179.3444095 + 67 TORSION 4 2 7 13 -3.1087171 -178.1163719 + 68 TORSION 4 3 1 15 3.1388655 179.8437456 + 69 TORSION 4 2 7 6 -0.0172058 -0.9858211 + 70 TORSION 4 3 1 6 -0.0029759 -0.1705040 + 71 TORSION 5 12 13 7 -3.0966011 -177.4221732 + 72 TORSION 6 11 10 14 -3.1402967 -179.9257476 + 73 TORSION 6 7 13 12 1.4851927 85.0952714 + 74 TORSION 6 7 2 16 3.1264708 179.1335806 + 75 TORSION 6 1 3 17 3.1387496 179.8371057 + 76 TORSION 7 6 11 10 0.0458226 2.6254431 + 77 TORSION 7 6 11 8 -3.1014970 -177.7026868 + 78 TORSION 7 2 4 18 -3.1343161 -179.5830818 + 79 TORSION 7 6 1 15 3.1331584 179.5167538 + 80 TORSION 7 13 12 9 0.0501606 2.8739929 + 81 TORSION 8 11 10 14 0.0067994 0.3895771 + 82 TORSION 9 12 5 19 -2.1226507 -121.6189288 + 83 TORSION 9 12 5 21 2.0726853 118.7561191 + 84 TORSION 9 12 5 20 -0.0261476 -1.4981490 + 85 TORSION 11 6 1 15 -0.0116832 -0.6693981 + 86 TORSION 11 6 7 13 -0.0306995 -1.7589494 + 87 TORSION 13 12 5 19 1.0244108 58.6944129 + 88 TORSION 13 12 5 21 -1.0634385 -60.9305392 + 89 TORSION 13 12 5 20 3.1209139 178.8151927 + 90 TORSION 13 7 2 16 0.0349595 2.0030297 + 91 TORSION 15 1 3 17 -0.0025943 -0.1486446 + 92 TORSION 16 2 4 18 0.0051394 0.2944678 + 93 TORSION 17 3 4 18 0.0025431 0.1457109 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7886989 * 1.3934061 * 2.4165743 * 5.8972475 + 2 CARB 2.7886989 * 0.0000000 2.4222014 * 1.3972125 * 4.5497163 + 3 CARB 1.3934061 * 2.4222014 * 0.0000000 1.4008545 * 6.4640381 + 4 CARB 2.4165743 * 1.3972125 * 1.4008545 * 0.0000000 5.8917407 + 5 CARB 5.8972475 4.5497163 6.4640381 5.8917407 0.0000000 + 6 CARB 1.4093404 * 2.4415301 * 2.4437950 * 2.8216550 * 4.5544070 + 7 CARB 2.4140404 * 1.3948323 * 2.7936952 * 2.4181852 * 3.7083698 + 8 OXYG 2.7986763 * 4.8451059 4.1920213 5.0423136 5.7191458 + 9 OXYG 4.4948384 3.5125566 4.9773333 4.5639104 2.4465799 * + 10 OXYG 3.6816529 4.3067149 4.8615151 5.1124831 3.6024038 + 11 CARB 2.4491609 * 3.8381012 3.7537034 4.2977902 4.5820297 + 12 CARB 4.5560540 3.3129456 5.0809997 4.5720565 1.4984214 * + 13 OXYG 3.7253654 2.3902611 * 4.2018252 3.6807213 2.3708770 * + 14 HYDR 4.3748473 5.2757984 5.6469855 6.0209380 4.1833523 + 15 HYDR 1.0837213 * 3.8722441 2.1605764 * 3.4061624 6.6516562 + 16 HYDR 3.8719712 1.0834835 * 3.4126456 2.1671437 * 4.3842323 + 17 HYDR 2.1505694 * 3.4072180 1.0844837 * 2.1619596 * 7.5405802 + 18 HYDR 3.4026324 2.1523421 * 2.1625748 * 1.0850881 * 6.6531308 + 19 HYDR 5.9743308 4.9881149 6.7102557 6.2923825 1.0937494 * + 20 HYDR 6.6182201 5.3474441 7.2003386 6.6492513 1.0913468 * + 21 HYDR 6.3571706 4.5885109 6.7457362 5.9814546 1.0944703 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4093404 * 2.4140404 * 2.7986763 * 4.4948384 3.6816529 + 2 CARB 2.4415301 * 1.3948323 * 4.8451059 3.5125566 4.3067149 + 3 CARB 2.4437950 * 2.7936952 * 4.1920213 4.9773333 4.8615151 + 4 CARB 2.8216550 * 2.4181852 * 5.0423136 4.5639104 5.1124831 + 5 CARB 4.5544070 3.7083698 5.7191458 2.4465799 * 3.6024038 + 6 CARB 0.0000000 1.4089832 * 2.4037315 * 3.4256498 2.4214717 * + 7 CARB 1.4089832 * 0.0000000 3.7038508 2.7865362 * 2.9139357 * + 8 OXYG 2.4037315 * 3.7038508 0.0000000 4.7834456 2.2728844 * + 9 OXYG 3.4256498 2.7865362 * 4.7834456 0.0000000 3.4212366 + 10 OXYG 2.4214717 * 2.9139357 * 2.2728844 * 3.4212366 0.0000000 + 11 CARB 1.4802279 * 2.5774504 * 1.2395744 * 3.7554185 1.3792238 * + 12 CARB 3.2925644 2.4388604 * 4.7454370 1.2264149 * 2.9744988 * + 13 OXYG 2.4645079 * 1.4098531 * 4.2688869 2.3102740 * 2.6739845 * + 14 HYDR 3.2506274 3.8861047 2.3190395 * 4.1397290 0.9822722 * + 15 HYDR 2.1403472 * 3.3876586 2.4165679 * 5.2281906 3.9550697 + 16 HYDR 3.4115605 2.1384257 * 5.7988307 3.6562692 4.9498651 + 17 HYDR 3.4221816 3.8781532 4.8200433 5.9624581 5.8042637 + 18 HYDR 3.9067261 3.3992533 6.1021776 5.3417598 6.1772075 + 19 HYDR 4.5725646 3.9516543 5.3814294 3.1431375 3.1298220 + 20 HYDR 5.3052879 4.5380053 6.2960013 2.6015663 * 4.2388918 + 21 HYDR 5.0702395 4.0058094 6.4996305 3.1411640 4.4073268 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4491609 * 4.5560540 3.7253654 4.3748473 1.0837213 * + 2 CARB 3.8381012 3.3129456 2.3902611 * 5.2757984 3.8722441 + 3 CARB 3.7537034 5.0809997 4.2018252 5.6469855 2.1605764 * + 4 CARB 4.2977902 4.5720565 3.6807213 6.0209380 3.4061624 + 5 CARB 4.5820297 1.4984214 * 2.3708770 * 4.1833523 6.6516562 + 6 CARB 1.4802279 * 3.2925644 2.4645079 * 3.2506274 2.1403472 * + 7 CARB 2.5774504 * 2.4388604 * 1.4098531 * 3.8861047 3.3876586 + 8 OXYG 1.2395744 * 4.7454370 4.2688869 2.3190395 * 2.4165679 * + 9 OXYG 3.7554185 1.2264149 * 2.3102740 * 4.1397290 5.2281906 + 10 OXYG 1.3792238 * 2.9744988 * 2.6739845 * 0.9822722 * 3.9550697 + 11 CARB 0.0000000 3.5775169 3.0301709 1.9290029 * 2.5863137 * + 12 CARB 3.5775169 0.0000000 1.4019041 * 3.7619542 5.3491364 + 13 OXYG 3.0301709 1.4019041 * 0.0000000 3.6150399 4.5974546 + 14 HYDR 1.9290029 * 3.7619542 3.6150399 0.0000000 4.4447525 + 15 HYDR 2.5863137 * 5.3491364 4.5974546 4.4447525 0.0000000 + 16 HYDR 4.7113567 3.3511788 2.5726139 * 5.9320658 4.9553684 + 17 HYDR 4.5997074 6.1416164 5.2862385 6.5246234 2.4912139 * + 18 HYDR 5.3826006 5.3825363 4.5415800 7.0961937 4.3094212 + 19 HYDR 4.3152940 2.1307556 * 2.6166411 * 3.5535257 6.6227677 + 20 HYDR 5.2397999 2.1221464 * 3.3073385 4.6880764 7.3267974 + 21 HYDR 5.3072697 2.1432842 * 2.6487034 * 5.0561341 7.2071989 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8719712 2.1505694 * 3.4026324 5.9743308 6.6182201 + 2 CARB 1.0834835 * 3.4072180 2.1523421 * 4.9881149 5.3474441 + 3 CARB 3.4126456 1.0844837 * 2.1625748 * 6.7102557 7.2003386 + 4 CARB 2.1671437 * 2.1619596 * 1.0850881 * 6.2923825 6.6492513 + 5 CARB 4.3842323 7.5405802 6.6531308 1.0937494 * 1.0913468 * + 6 CARB 3.4115605 3.4221816 3.9067261 4.5725646 5.3052879 + 7 CARB 2.1384257 * 3.8781532 3.3992533 3.9516543 4.5380053 + 8 OXYG 5.7988307 4.8200433 6.1021776 5.3814294 6.2960013 + 9 OXYG 3.6562692 5.9624581 5.3417598 3.1431375 2.6015663 * + 10 OXYG 4.9498651 5.8042637 6.1772075 3.1298220 4.2388918 + 11 CARB 4.7113567 4.5997074 5.3826006 4.3152940 5.2397999 + 12 CARB 3.3511788 6.1416164 5.3825363 2.1307556 * 2.1221464 * + 13 OXYG 2.5726139 * 5.2862385 4.5415800 2.6166411 * 3.3073385 + 14 HYDR 5.9320658 6.5246234 7.0961937 3.5535257 4.6880764 + 15 HYDR 4.9553684 2.4912139 * 4.3094212 6.6227677 7.3267974 + 16 HYDR 0.0000000 4.3153772 2.4970764 * 4.9632239 5.1634519 + 17 HYDR 4.3153772 0.0000000 2.4975045 * 7.7871265 8.2557772 + 18 HYDR 2.4970764 * 2.4975045 * 0.0000000 7.1386442 7.3868846 + 19 HYDR 4.9632239 7.7871265 7.1386442 0.0000000 1.7869503 * + 20 HYDR 5.1634519 8.2557772 7.3868846 1.7869503 * 0.0000000 + 21 HYDR 4.1871089 7.8200219 6.6195792 1.7767570 * 1.7835121 * + + 21 HYDR + + 1 CARB 6.3571706 + 2 CARB 4.5885109 + 3 CARB 6.7457362 + 4 CARB 5.9814546 + 5 CARB 1.0944703 * + 6 CARB 5.0702395 + 7 CARB 4.0058094 + 8 OXYG 6.4996305 + 9 OXYG 3.1411640 + 10 OXYG 4.4073268 + 11 CARB 5.3072697 + 12 CARB 2.1432842 * + 13 OXYG 2.6487034 * + 14 HYDR 5.0561341 + 15 HYDR 7.2071989 + 16 HYDR 4.1871089 + 17 HYDR 7.8200219 + 18 HYDR 6.6195792 + 19 HYDR 1.7767570 * + 20 HYDR 1.7835121 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 498.4 ( 8.3 MIN) + TOTAL WALL CLOCK TIME= 498.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 498.4 ( 8.3 MIN) + TOTAL WALL CLOCK TIME= 498.5 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1427612484 -648.1427612484 0.005905918 0.002368705 0.000000000 1.000000000 25586616 599470 + 2 1 0 -648.1429764232 -0.0002151748 0.001252768 0.000504466 0.000000000 1.000000000 24013931 717668 + 3 2 0 -648.1429751788 0.0000012444 0.001094131 0.001041459 0.000000000 1.000000000 22359685 767906 + 4 3 0 -648.1429803514 -0.0000051726 0.000423774 0.000501641 0.000000000 1.000000000 21877381 784190 + 5 4 0 -648.1429811050 -0.0000007537 0.000120240 0.000080117 0.000000000 1.000000000 20625916 816285 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1457439887 -0.0027628837 0.003729494 0.001424174 25586566 599474 + 7 6 0 -648.1457885530 -0.0000445643 0.001615835 0.000578145 23682413 729343 + 8 7 0 -648.1457850723 0.0000034807 0.000898454 0.001231980 22187187 774470 + 9 8 0 -648.1457908348 -0.0000057625 0.000282252 0.000155169 21540532 792286 + 10 9 0 -648.1457909828 -0.0000001480 0.000086645 0.000068232 19686622 838908 + 11 10 0 -648.1457910171 -0.0000000343 0.000025682 0.000015782 18623897 864564 + 12 11 0 -648.1457910188 -0.0000000017 0.000012153 0.000013406 17091993 897266 + 13 12 0 -648.1457910197 -0.0000000008 0.000004054 0.000004609 15835586 927226 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 135.8 SECONDS ( 10.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1457910197 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3223154890 + TOTAL ELECTRON NUMBER = 94.0001777889 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.19 TOTAL CPU TIME = 639.6 ( 10.7 MIN) + TOTAL WALL CLOCK TIME= 639.7 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 639.8 ( 10.7 MIN) + TOTAL WALL CLOCK TIME= 639.9 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.78 TOTAL CPU TIME = 673.6 ( 11.2 MIN) + TOTAL WALL CLOCK TIME= 673.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.24 TOTAL CPU TIME = 676.8 ( 11.3 MIN) + TOTAL WALL CLOCK TIME= 676.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 3 ENERGY= -648.1457910 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0008123 -0.0004245 0.0002657 + 2 CARBON 6.0 -0.0009949 -0.0003870 -0.0006796 + 3 CARBON 6.0 0.0002206 0.0001310 -0.0002948 + 4 CARBON 6.0 0.0001106 0.0001644 0.0005715 + 5 CARBON 6.0 0.0011941 -0.0005358 -0.0035317 + 6 CARBON 6.0 -0.0001065 -0.0001568 -0.0001938 + 7 CARBON 6.0 0.0001154 0.0014467 -0.0002580 + 8 OXYGEN 8.0 -0.0006349 0.0009578 0.0000985 + 9 OXYGEN 8.0 -0.0000344 0.0001838 0.0002520 + 10 OXYGEN 8.0 0.0003998 -0.0005157 -0.0004655 + 11 CARBON 6.0 0.0002523 -0.0011842 -0.0005733 + 12 CARBON 6.0 0.0009126 0.0014812 -0.0000826 + 13 OXYGEN 8.0 -0.0005607 -0.0021143 0.0023877 + 14 HYDROGEN 1.0 0.0002305 0.0002146 -0.0001277 + 15 HYDROGEN 1.0 0.0002544 0.0002069 0.0001371 + 16 HYDROGEN 1.0 0.0002771 0.0000166 -0.0002337 + 17 HYDROGEN 1.0 -0.0000369 -0.0000739 0.0000326 + 18 HYDROGEN 1.0 -0.0000340 0.0000057 0.0000490 + 19 HYDROGEN 1.0 -0.0003674 -0.0002985 0.0011968 + 20 HYDROGEN 1.0 0.0000293 -0.0000852 0.0002846 + 21 HYDROGEN 1.0 -0.0004147 0.0009671 0.0011654 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0098336 0.0011005 + 2 SYM.CRD. 0.9795992 -0.0019810 + 3 SYM.CRD. 0.0093461 0.0003675 + 4 SYM.CRD. -0.4712183 0.0020161 + 5 SYM.CRD. 1.7123695 -0.0008027 + 6 SYM.CRD. -2.4664850 0.0011431 + 7 SYM.CRD. 1.2298116 0.0008424 + 8 SYM.CRD. 1.1783435 0.0003525 + 9 SYM.CRD. 1.5377509 -0.0004946 + 10 SYM.CRD. 0.8549350 -0.0003484 + 11 SYM.CRD. 0.0632967 -0.0002316 + 12 SYM.CRD. 0.2429512 0.0002751 + 13 SYM.CRD. -2.5267956 0.0003849 + 14 SYM.CRD. 0.2488539 0.0001748 + 15 SYM.CRD. 1.4844197 0.0002934 + 16 SYM.CRD. 1.6936544 -0.0000188 + 17 SYM.CRD. 0.3586247 -0.0001641 + 18 SYM.CRD. -0.1275533 -0.0006187 + 19 SYM.CRD. 0.9322980 -0.0000230 + 20 SYM.CRD. -1.3365283 -0.0007967 + 21 SYM.CRD. -0.7702616 -0.0003211 + 22 SYM.CRD. 0.4462940 -0.0000773 + 23 SYM.CRD. -2.0203739 0.0000722 + 24 SYM.CRD. 0.5873439 0.0002774 + 25 SYM.CRD. 0.0173219 0.0009384 + 26 SYM.CRD. 0.5601491 -0.0001650 + 27 SYM.CRD. 2.2224663 -0.0006785 + 28 SYM.CRD. 0.8254125 -0.0010261 + 29 SYM.CRD. -0.1507119 0.0001721 + 30 SYM.CRD. -1.8401974 0.0006731 + 31 SYM.CRD. 0.2959909 -0.0006032 + 32 SYM.CRD. -0.1105379 -0.0010148 + 33 SYM.CRD. 0.3490796 0.0000132 + 34 SYM.CRD. 0.1171471 -0.0003327 + 35 SYM.CRD. -0.7275427 0.0000920 + 36 SYM.CRD. 0.4448981 -0.0008238 + 37 SYM.CRD. -0.1221519 -0.0003093 + 38 SYM.CRD. 0.2899596 -0.0002805 + 39 SYM.CRD. -1.2196972 0.0009914 + 40 SYM.CRD. -0.1770068 0.0002216 + 41 SYM.CRD. -0.4135476 -0.0004700 + 42 SYM.CRD. 0.3269203 0.0009629 + 43 SYM.CRD. -0.0960152 -0.0001383 + 44 SYM.CRD. 0.2530196 -0.0004418 + 45 SYM.CRD. 0.2257121 0.0006009 + 46 SYM.CRD. 0.3037995 0.0004270 + 47 SYM.CRD. 0.1672838 -0.0001309 + 48 SYM.CRD. 2.1264102 0.0008840 + 49 SYM.CRD. 1.3614986 -0.0004379 + 50 SYM.CRD. -0.5380687 -0.0002547 + 51 SYM.CRD. -1.0727452 -0.0002715 + 52 SYM.CRD. -0.2089912 0.0003264 + 53 SYM.CRD. 0.8028888 -0.0015192 + 54 SYM.CRD. -0.3758539 0.0007221 + 55 SYM.CRD. 0.3250401 0.0000431 + 56 SYM.CRD. -0.0069425 0.0002056 + 57 SYM.CRD. 0.2991265 0.0001029 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0035514 RMS GRADIENT = 0.0008122 + + NSERCH: 3 E= -648.1457910197 GRAD. MAX= 0.0035514 R.M.S.= 0.0008122 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001755870 + PREDICTED ENERGY CHANGE WAS -0.0001268246 RATIO= 1.384 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.052314 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.00359001 + TRIM/QA STEP HAS LENGTH = 0.050000 + RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00051944 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.16829 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0988990362 -0.1971911745 0.3221002384 + CARBON 6.0 0.7450586103 2.0530991217 -0.6130800404 + CARBON 6.0 2.8081883105 0.9684752025 0.0444997842 + CARBON 6.0 2.1286480844 2.0988590147 -0.4274720766 + CARBON 6.0 -3.6549337203 1.0094863157 -0.0697596122 + CARBON 6.0 0.7015103848 -0.2680423361 0.1417114149 + CARBON 6.0 0.0385824580 0.8844423260 -0.3251859307 + OXYGEN 8.0 0.6873991524 -2.5460547337 0.9097725657 + OXYGEN 8.0 -1.9082760978 1.3688274703 1.6036587977 + OXYGEN 8.0 -1.2852444635 -1.6400699476 0.2402825175 + CARBON 6.0 0.0720657099 -1.5660773573 0.4659650933 + CARBON 6.0 -2.2575825246 1.1185986208 0.4554742657 + OXYGEN 8.0 -1.3442610618 0.8926242633 -0.5855460711 + HYDROGEN 1.0 -1.5916184457 -2.5385535588 0.4922736427 + HYDROGEN 1.0 2.5978527792 -1.0874896658 0.6875913776 + HYDROGEN 1.0 0.1947004846 2.9108053759 -0.9813878398 + HYDROGEN 1.0 3.8819074408 0.9982682679 0.1946405144 + HYDROGEN 1.0 2.6706690487 3.0124167013 -0.6492963689 + HYDROGEN 1.0 -3.8005369575 0.0184107259 -0.5096207595 + HYDROGEN 1.0 -4.3623975501 1.1655890200 0.7458554598 + HYDROGEN 1.0 -3.8273198394 1.7528157124 -0.8546344837 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0485623 1.0840526 + 2 STRETCH 1 6 2.6659574 1.4107640 + 3 STRETCH 1 3 2.6313587 1.3924552 + 4 STRETCH 2 7 2.6373361 1.3956182 + 5 STRETCH 2 4 2.6394434 1.3967334 + 6 STRETCH 2 16 2.0477208 1.0836073 + 7 STRETCH 3 4 2.6471681 1.4008212 + 8 STRETCH 3 17 2.0495493 1.0845749 + 9 STRETCH 4 18 2.0506622 1.0851638 + 10 STRETCH 5 20 2.0615352 1.0909175 + 11 STRETCH 5 12 2.8285142 1.4967854 + 12 STRETCH 5 21 2.0686106 1.0946617 + 13 STRETCH 5 19 2.0674232 1.0940333 + 14 STRETCH 6 11 2.7941348 1.4785926 + 15 STRETCH 6 7 2.6628965 1.4091442 + 16 STRETCH 7 13 2.6591544 1.4071640 + 17 STRETCH 8 11 2.3420072 1.2393369 + 18 STRETCH 9 12 2.3167125 1.2259515 + 19 STRETCH 10 14 1.8560124 0.9821595 + 20 STRETCH 10 11 2.6039152 1.3779327 + 21 STRETCH 12 13 2.6516457 1.4031906 + 22 BEND 1 3 17 2.0940252 119.9788066 + 23 BEND 1 3 4 2.0893051 119.7083636 + 24 BEND 1 6 11 2.0238547 115.9583299 + 25 BEND 1 6 7 2.0570067 117.8577999 + 26 BEND 2 7 13 2.0425225 117.0279161 + 27 BEND 2 4 3 2.0930933 119.9254130 + 28 BEND 2 7 6 2.1118752 121.0015387 + 29 BEND 2 4 18 2.0888610 119.6829182 + 30 BEND 3 1 6 2.1189376 121.4061822 + 31 BEND 3 1 15 2.1179667 121.3505517 + 32 BEND 3 4 18 2.1012303 120.3916262 + 33 BEND 4 3 17 2.0998548 120.3128177 + 34 BEND 4 2 16 2.1204007 121.4900104 + 35 BEND 4 2 7 2.0960912 120.0971788 + 36 BEND 5 12 13 1.9130095 109.6073701 + 37 BEND 5 12 9 2.2262591 127.5552504 + 38 BEND 6 11 8 2.1667949 124.1482032 + 39 BEND 6 7 13 2.1274838 121.8958407 + 40 BEND 6 1 15 2.0462795 117.2431799 + 41 BEND 6 11 10 2.0159067 115.5029442 + 42 BEND 7 13 12 2.0982179 120.2190312 + 43 BEND 7 6 11 2.2023234 126.1838366 + 44 BEND 7 2 16 2.0666920 118.4127288 + 45 BEND 8 11 10 2.1004815 120.3487245 + 46 BEND 9 12 13 2.1439073 122.8368413 + 47 BEND 11 10 14 1.8905917 108.3229238 + 48 BEND 12 5 19 1.9085503 109.3518768 + 49 BEND 12 5 21 1.9274259 110.4333711 + 50 BEND 12 5 20 1.9098956 109.4289555 + 51 BEND 19 5 21 1.8816930 107.8130700 + 52 BEND 19 5 20 1.9218752 110.1153386 + 53 BEND 20 5 21 1.9142783 109.6800651 + 54 TORSION 1 6 7 13 3.0968399 177.4358555 + 55 TORSION 1 3 4 18 -3.1393746 -179.8729147 + 56 TORSION 1 6 7 2 0.0117427 0.6728074 + 57 TORSION 1 3 4 2 0.0035329 0.2024217 + 58 TORSION 1 6 11 10 -3.1020447 -177.7340679 + 59 TORSION 1 6 11 8 0.0372753 2.1357174 + 60 TORSION 2 7 6 11 -3.1286344 -179.2575459 + 61 TORSION 2 4 3 17 -3.1373602 -179.7574965 + 62 TORSION 2 7 13 12 -1.7259641 -98.8904575 + 63 TORSION 3 1 6 7 -0.0047391 -0.2715303 + 64 TORSION 3 4 2 16 -3.1363523 -179.6997487 + 65 TORSION 3 4 2 7 0.0033930 0.1944051 + 66 TORSION 3 1 6 11 3.1357624 179.6659483 + 67 TORSION 4 2 7 13 -3.0989754 -177.5582093 + 68 TORSION 4 3 1 15 3.1407181 179.9498946 + 69 TORSION 4 2 7 6 -0.0112261 -0.6432073 + 70 TORSION 4 3 1 6 -0.0027907 -0.1598978 + 71 TORSION 5 12 13 7 -3.0929680 -177.2140117 + 72 TORSION 6 11 10 14 -3.1379392 -179.7906736 + 73 TORSION 6 7 13 12 1.4699889 84.2241598 + 74 TORSION 6 7 2 16 3.1285755 179.2541731 + 75 TORSION 6 1 3 17 3.1381047 179.8001559 + 76 TORSION 7 6 11 10 0.0383527 2.1974475 + 77 TORSION 7 6 11 8 -3.1055126 -177.9327672 + 78 TORSION 7 2 4 18 -3.1368941 -179.7307954 + 79 TORSION 7 6 1 15 3.1350129 179.6230084 + 80 TORSION 7 13 12 9 0.0529624 3.0345227 + 81 TORSION 8 11 10 14 0.0058329 0.3342029 + 82 TORSION 9 12 5 19 -2.1309230 -122.0928938 + 83 TORSION 9 12 5 21 2.0843992 119.4272748 + 84 TORSION 9 12 5 20 -0.0244813 -1.4026741 + 85 TORSION 11 6 1 15 -0.0076709 -0.4395130 + 86 TORSION 11 6 7 13 -0.0435372 -2.4944978 + 87 TORSION 13 12 5 19 1.0152671 58.1705172 + 88 TORSION 13 12 5 21 -1.0525961 -60.3093142 + 89 TORSION 13 12 5 20 3.1217088 178.8607368 + 90 TORSION 13 7 2 16 0.0408262 2.3391710 + 91 TORSION 15 1 3 17 -0.0015717 -0.0900518 + 92 TORSION 16 2 4 18 0.0065459 0.3750508 + 93 TORSION 17 3 4 18 0.0029176 0.1671670 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7876966 * 1.3924552 * 2.4154896 * 5.8920469 + 2 CARB 2.7876966 * 0.0000000 2.4218432 * 1.3967334 * 4.5545864 + 3 CARB 1.3924552 * 2.4218432 * 0.0000000 1.4008212 * 6.4642620 + 4 CARB 2.4154896 * 1.3967334 * 1.4008212 * 0.0000000 5.8961436 + 5 CARB 5.8920469 4.5545864 6.4642620 5.8961436 0.0000000 + 6 CARB 1.4107640 * 2.4411686 * 2.4446917 * 2.8218635 * 4.5448217 + 7 CARB 2.4153291 * 1.3956182 * 2.7954330 * 2.4194307 * 3.7044487 + 8 OXYG 2.8026507 * 4.8450615 4.1950404 5.0438721 5.6971230 + 9 OXYG 4.4891268 3.5245346 4.9836026 4.5776845 2.4454587 * + 10 OXYG 3.6798126 4.2999833 4.8578833 5.1068727 3.5681510 + 11 CARB 2.4500204 * 3.8361043 3.7533927 4.2964543 4.5619134 + 12 CARB 4.5528039 3.3212879 5.0846309 4.5803410 1.4967854 * + 13 OXYG 3.7238248 2.3901290 * 4.2006603 3.6798217 2.3704220 * + 14 HYDR 4.3738834 5.2692638 5.6442937 6.0159713 4.1426728 + 15 HYDR 1.0840526 * 3.8714197 2.1644397 * 3.4082749 6.6383905 + 16 HYDR 3.8710071 1.0836073 * 3.4140021 2.1693854 * 4.3892783 + 17 HYDR 2.1504623 * 3.4065967 1.0845749 * 2.1615371 * 7.5414858 + 18 HYDR 3.4017812 2.1516453 * 2.1628596 * 1.0851638 * 6.6603936 + 19 HYDR 5.9616767 4.9812749 6.6996210 6.2841267 1.0940333 * + 20 HYDR 6.6170304 5.3591500 7.2074999 6.6619339 1.0909175 * + 21 HYDR 6.3488032 4.5885906 6.7419286 5.9812848 1.0946617 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4107640 * 2.4153291 * 2.8026507 * 4.4891268 3.6798126 + 2 CARB 2.4411686 * 1.3956182 * 4.8450615 3.5245346 4.2999833 + 3 CARB 2.4446917 * 2.7954330 * 4.1950404 4.9836026 4.8578833 + 4 CARB 2.8218635 * 2.4194307 * 5.0438721 4.5776845 5.1068727 + 5 CARB 4.5448217 3.7044487 5.6971230 2.4454587 * 3.5681510 + 6 CARB 0.0000000 1.4091442 * 2.4040502 * 3.4099294 2.4164790 * + 7 CARB 1.4091442 * 0.0000000 3.7032952 2.7830432 * 2.9061030 * + 8 OXYG 2.4040502 * 3.7032952 0.0000000 4.7481903 2.2716400 * + 9 OXYG 3.4099294 2.7830432 * 4.7481903 0.0000000 3.3616108 + 10 OXYG 2.4164790 * 2.9061030 * 2.2716400 * 3.3616108 0.0000000 + 11 CARB 1.4785926 * 2.5752840 * 1.2393369 * 3.7188395 1.3779327 * + 12 CARB 3.2829028 2.4365207 * 4.7232392 1.2259515 * 2.9329168 * + 13 OXYG 2.4619568 * 1.4071640 * 4.2647549 2.3103031 * 2.6645855 * + 14 HYDR 3.2460060 3.8784915 2.3169555 * 4.0746872 0.9821595 * + 15 HYDR 2.1367249 * 3.3858674 2.4138371 * 5.2132400 3.9476416 + 16 HYDR 3.4092933 2.1356781 * 5.7962541 3.6718759 4.9389454 + 17 HYDR 3.4236340 3.8799901 4.8247821 5.9706676 5.8019282 + 18 HYDR 3.9070053 3.4001768 6.1041511 5.3613367 6.1714046 + 19 HYDR 4.5579293 3.9399067 5.3602921 3.1416917 3.1047720 + 20 HYDR 5.2974949 4.5381492 6.2692595 2.6076512 * 4.1947822 + 21 HYDR 5.0583471 3.9974478 6.4788970 3.1421938 4.3786600 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4500204 * 4.5528039 3.7238248 4.3738834 1.0840526 * + 2 CARB 3.8361043 3.3212879 2.3901290 * 5.2692638 3.8714197 + 3 CARB 3.7533927 5.0846309 4.2006603 5.6442937 2.1644397 * + 4 CARB 4.2964543 4.5803410 3.6798217 6.0159713 3.4082749 + 5 CARB 4.5619134 1.4967854 * 2.3704220 * 4.1426728 6.6383905 + 6 CARB 1.4785926 * 3.2829028 2.4619568 * 3.2460060 2.1367249 * + 7 CARB 2.5752840 * 2.4365207 * 1.4071640 * 3.8784915 3.3858674 + 8 OXYG 1.2393369 * 4.7232392 4.2647549 2.3169555 * 2.4138371 * + 9 OXYG 3.7188395 1.2259515 * 2.3103031 * 4.0746872 5.2132400 + 10 OXYG 1.3779327 * 2.9329168 * 2.6645855 * 0.9821595 * 3.9476416 + 11 CARB 0.0000000 3.5545543 3.0260322 1.9272382 * 2.5802645 * + 12 CARB 3.5545543 0.0000000 1.4031906 * 3.7174755 5.3381603 + 13 OXYG 3.0260322 1.4031906 * 0.0000000 3.6049774 4.5915130 + 14 HYDR 1.9272382 * 3.7174755 3.6049774 0.0000000 4.4379505 + 15 HYDR 2.5802645 * 5.3381603 4.5915130 4.4379505 0.0000000 + 16 HYDR 4.7066282 3.3600997 2.5686861 * 5.9209903 4.9544925 + 17 HYDR 4.6004760 6.1462062 5.2851385 6.5235864 2.4984361 * + 18 HYDR 5.3813711 5.3939530 4.5406220 7.0910893 4.3129808 + 19 HYDR 4.2964429 2.1266241 * 2.6083146 * 3.5243694 6.6027058 + 20 HYDR 5.2158225 2.1252707 * 3.3100283 4.6327306 7.3160674 + 21 HYDR 5.2881227 2.1407222 * 2.6415751 * 5.0227853 7.1922624 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8710071 2.1504623 * 3.4017812 5.9616767 6.6170304 + 2 CARB 1.0836073 * 3.4065967 2.1516453 * 4.9812749 5.3591500 + 3 CARB 3.4140021 1.0845749 * 2.1628596 * 6.6996210 7.2074999 + 4 CARB 2.1693854 * 2.1615371 * 1.0851638 * 6.2841267 6.6619339 + 5 CARB 4.3892783 7.5414858 6.6603936 1.0940333 * 1.0909175 * + 6 CARB 3.4092933 3.4236340 3.9070053 4.5579293 5.2974949 + 7 CARB 2.1356781 * 3.8799901 3.4001768 3.9399067 4.5381492 + 8 OXYG 5.7962541 4.8247821 6.1041511 5.3602921 6.2692595 + 9 OXYG 3.6718759 5.9706676 5.3613367 3.1416917 2.6076512 * + 10 OXYG 4.9389454 5.8019282 6.1714046 3.1047720 4.1947822 + 11 CARB 4.7066282 4.6004760 5.3813711 4.2964429 5.2158225 + 12 CARB 3.3600997 6.1462062 5.3939530 2.1266241 * 2.1252707 * + 13 OXYG 2.5686861 * 5.2851385 4.5406220 2.6083146 * 3.3100283 + 14 HYDR 5.9209903 6.5235864 7.0910893 3.5243694 4.6327306 + 15 HYDR 4.9544925 2.4984361 * 4.3129808 6.6027058 7.3160674 + 16 HYDR 0.0000000 4.3169823 2.5002060 * 4.9548394 5.1765135 + 17 HYDR 4.3169823 0.0000000 2.4972228 * 7.7766353 8.2644055 + 18 HYDR 2.5002060 * 2.4972228 * 0.0000000 7.1316259 7.4041371 + 19 HYDR 4.9548394 7.7766353 7.1316259 0.0000000 1.7910684 * + 20 HYDR 5.1765135 8.2644055 7.4041371 1.7910684 * 0.0000000 + 21 HYDR 4.1873206 7.8168091 6.6221309 1.7685905 * 1.7868160 * + + 21 HYDR + + 1 CARB 6.3488032 + 2 CARB 4.5885906 + 3 CARB 6.7419286 + 4 CARB 5.9812848 + 5 CARB 1.0946617 * + 6 CARB 5.0583471 + 7 CARB 3.9974478 + 8 OXYG 6.4788970 + 9 OXYG 3.1421938 + 10 OXYG 4.3786600 + 11 CARB 5.2881227 + 12 CARB 2.1407222 * + 13 OXYG 2.6415751 * + 14 HYDR 5.0227853 + 15 HYDR 7.1922624 + 16 HYDR 4.1873206 + 17 HYDR 7.8168091 + 18 HYDR 6.6221309 + 19 HYDR 1.7685905 * + 20 HYDR 1.7868160 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 676.8 ( 11.3 MIN) + TOTAL WALL CLOCK TIME= 676.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 676.9 ( 11.3 MIN) + TOTAL WALL CLOCK TIME= 676.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1425978614 -648.1425978614 0.009425352 0.004186259 0.000000000 1.000000000 25647398 598091 + 2 1 0 -648.1432209433 -0.0006230819 0.001393311 0.000515373 0.000000000 1.000000000 24189954 711920 + 3 2 0 -648.1432236292 -0.0000026859 0.001020962 0.000835275 0.000000000 1.000000000 22655503 760048 + 4 3 0 -648.1432291356 -0.0000055065 0.000510569 0.000423218 0.000000000 1.000000000 21997126 780767 + 5 4 0 -648.1432298473 -0.0000007116 0.000162419 0.000139242 0.000000000 1.000000000 20752869 813169 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1458965415 -0.0026666943 0.003624585 0.001381532 25647374 598088 + 7 6 0 -648.1459407664 -0.0000442249 0.001681948 0.000662937 23739167 728201 + 8 7 0 -648.1459362394 0.0000045270 0.001066828 0.001412511 22253512 772860 + 9 8 0 -648.1459432409 -0.0000070015 0.000249737 0.000118980 21534464 792662 + 10 9 0 -648.1459433740 -0.0000001331 0.000071184 0.000055692 19871018 834651 + 11 10 0 -648.1459434072 -0.0000000332 0.000031603 0.000022042 18845640 859933 + 12 11 0 -648.1459434093 -0.0000000021 0.000012517 0.000015352 17135861 896917 + 13 12 0 -648.1459434101 -0.0000000009 0.000003383 0.000004061 15836711 926547 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1459434101 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3249721755 + TOTAL ELECTRON NUMBER = 94.0000472244 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.60 TOTAL CPU TIME = 818.5 ( 13.6 MIN) + TOTAL WALL CLOCK TIME= 818.5 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 818.7 ( 13.6 MIN) + TOTAL WALL CLOCK TIME= 818.7 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 852.4 ( 14.2 MIN) + TOTAL WALL CLOCK TIME= 852.5 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.25 TOTAL CPU TIME = 855.7 ( 14.3 MIN) + TOTAL WALL CLOCK TIME= 855.8 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 4 ENERGY= -648.1459434 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0011452 0.0009354 -0.0001438 + 2 CARBON 6.0 0.0002471 0.0001292 -0.0002623 + 3 CARBON 6.0 -0.0003801 0.0000396 -0.0003004 + 4 CARBON 6.0 0.0002981 -0.0002549 0.0005659 + 5 CARBON 6.0 0.0010215 0.0000107 -0.0011295 + 6 CARBON 6.0 -0.0016034 -0.0013337 -0.0000076 + 7 CARBON 6.0 -0.0019647 0.0018946 -0.0004192 + 8 OXYGEN 8.0 -0.0010708 0.0012325 0.0000186 + 9 OXYGEN 8.0 -0.0001079 -0.0000373 -0.0001251 + 10 OXYGEN 8.0 0.0014210 0.0003792 -0.0002831 + 11 CARBON 6.0 -0.0000581 -0.0014795 -0.0005677 + 12 CARBON 6.0 0.0005556 0.0014820 -0.0002311 + 13 OXYGEN 8.0 0.0009516 -0.0029831 0.0020174 + 14 HYDROGEN 1.0 0.0004683 0.0002773 -0.0001599 + 15 HYDROGEN 1.0 -0.0004838 -0.0003668 0.0001854 + 16 HYDROGEN 1.0 -0.0002260 -0.0002489 -0.0001813 + 17 HYDROGEN 1.0 0.0000109 0.0000113 0.0000542 + 18 HYDROGEN 1.0 -0.0000706 0.0000699 -0.0000196 + 19 HYDROGEN 1.0 0.0000433 0.0000525 0.0002270 + 20 HYDROGEN 1.0 -0.0000578 -0.0000166 0.0002704 + 21 HYDROGEN 1.0 -0.0001394 0.0002064 0.0004918 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0047418 -0.0011993 + 2 SYM.CRD. 0.9865032 -0.0019260 + 3 SYM.CRD. 0.0046871 -0.0007222 + 4 SYM.CRD. -0.4808182 0.0020127 + 5 SYM.CRD. 1.7074907 -0.0007576 + 6 SYM.CRD. -2.4696003 0.0019341 + 7 SYM.CRD. 1.2230721 -0.0000847 + 8 SYM.CRD. 1.1754234 0.0005672 + 9 SYM.CRD. 1.5368861 -0.0013523 + 10 SYM.CRD. 0.8564574 -0.0002280 + 11 SYM.CRD. 0.0631899 -0.0007956 + 12 SYM.CRD. 0.2434783 0.0002581 + 13 SYM.CRD. -2.5291221 0.0000886 + 14 SYM.CRD. 0.2479375 0.0000613 + 15 SYM.CRD. 1.4816189 -0.0005379 + 16 SYM.CRD. 1.6950523 0.0001798 + 17 SYM.CRD. 0.3586100 0.0003467 + 18 SYM.CRD. -0.1235613 -0.0001908 + 19 SYM.CRD. 0.9323564 0.0003964 + 20 SYM.CRD. -1.3338599 -0.0006329 + 21 SYM.CRD. -0.7694166 -0.0003367 + 22 SYM.CRD. 0.4466835 -0.0000624 + 23 SYM.CRD. -2.0200752 0.0003290 + 24 SYM.CRD. 0.5852340 0.0001902 + 25 SYM.CRD. 0.0099403 -0.0000200 + 26 SYM.CRD. 0.5614127 0.0000077 + 27 SYM.CRD. 2.2266377 -0.0004864 + 28 SYM.CRD. 0.8286058 -0.0012901 + 29 SYM.CRD. -0.1466954 0.0009266 + 30 SYM.CRD. -1.8431600 0.0005534 + 31 SYM.CRD. 0.2987500 -0.0005034 + 32 SYM.CRD. -0.1057658 -0.0012343 + 33 SYM.CRD. 0.3481331 -0.0003643 + 34 SYM.CRD. 0.1171486 -0.0012364 + 35 SYM.CRD. -0.7247013 0.0004247 + 36 SYM.CRD. 0.4468344 -0.0007896 + 37 SYM.CRD. -0.1210951 -0.0003311 + 38 SYM.CRD. 0.2892394 -0.0012109 + 39 SYM.CRD. -1.2240997 0.0001417 + 40 SYM.CRD. -0.1777487 0.0005268 + 41 SYM.CRD. -0.4143943 -0.0008577 + 42 SYM.CRD. 0.3218524 0.0005322 + 43 SYM.CRD. -0.0941826 0.0007155 + 44 SYM.CRD. 0.2566818 0.0004313 + 45 SYM.CRD. 0.2213168 -0.0004712 + 46 SYM.CRD. 0.3005134 -0.0006311 + 47 SYM.CRD. 0.1676887 -0.0000797 + 48 SYM.CRD. 2.1217342 0.0005968 + 49 SYM.CRD. 1.3633413 -0.0005700 + 50 SYM.CRD. -0.5368371 -0.0001536 + 51 SYM.CRD. -1.0707056 0.0000618 + 52 SYM.CRD. -0.2096407 0.0008448 + 53 SYM.CRD. 0.8121367 -0.0005790 + 54 SYM.CRD. -0.3792849 0.0009276 + 55 SYM.CRD. 0.3246189 -0.0000079 + 56 SYM.CRD. -0.0081898 0.0000897 + 57 SYM.CRD. 0.2986995 0.0000856 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0029994 RMS GRADIENT = 0.0008225 + + NSERCH: 4 E= -648.1459434101 GRAD. MAX= 0.0029994 R.M.S.= 0.0008225 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001523905 + PREDICTED ENERGY CHANGE WAS -0.0001125448 RATIO= 1.354 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.069443 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.01464005 + TRIM/QA STEP HAS LENGTH = 0.050000 + RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00070320 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.17181 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1004657691 -0.2004017582 0.3118164172 + CARBON 6.0 0.7516078381 2.0588275789 -0.6071404099 + CARBON 6.0 2.8132945360 0.9624393525 0.0343695552 + CARBON 6.0 2.1357728491 2.0978270829 -0.4290264320 + CARBON 6.0 -3.6558231059 1.0095853827 -0.0829659800 + CARBON 6.0 0.7012435657 -0.2645739525 0.1396933004 + CARBON 6.0 0.0403274351 0.8913898878 -0.3233645045 + OXYGEN 8.0 0.6887466403 -2.5425902803 0.9064422317 + OXYGEN 8.0 -1.9185358150 1.3377672485 1.6065237389 + OXYGEN 8.0 -1.2913927450 -1.6310771070 0.2688180070 + CARBON 6.0 0.0704914450 -1.5600980730 0.4715204808 + CARBON 6.0 -2.2620578525 1.1109358833 0.4519026640 + OXYGEN 8.0 -1.3416308497 0.9079978228 -0.5897930448 + HYDROGEN 1.0 -1.5967304575 -2.5284068512 0.5267162533 + HYDROGEN 1.0 2.5945053264 -1.0954405899 0.6725648604 + HYDROGEN 1.0 0.2016300995 2.9191558663 -0.9702434473 + HYDROGEN 1.0 3.8879985929 0.9876411427 0.1783556283 + HYDROGEN 1.0 2.6805096576 3.0099136491 -0.6502553101 + HYDROGEN 1.0 -3.7916006684 0.0289195764 -0.5495624826 + HYDROGEN 1.0 -4.3723282601 1.1477943414 0.7270218006 + HYDROGEN 1.0 -3.8206961305 1.7629569651 -0.8604467302 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0486835 1.0841167 + 2 STRETCH 1 6 2.6668361 1.4112290 + 3 STRETCH 1 3 2.6302522 1.3918696 + 4 STRETCH 2 7 2.6384252 1.3961946 + 5 STRETCH 2 4 2.6382892 1.3961226 + 6 STRETCH 2 16 2.0479644 1.0837362 + 7 STRETCH 3 4 2.6475572 1.4010270 + 8 STRETCH 3 17 2.0495957 1.0845994 + 9 STRETCH 4 18 2.0506638 1.0851646 + 10 STRETCH 5 20 2.0602014 1.0902117 + 11 STRETCH 5 12 2.8276123 1.4963081 + 12 STRETCH 5 21 2.0694253 1.0950928 + 13 STRETCH 5 19 2.0682386 1.0944648 + 14 STRETCH 6 11 2.7942014 1.4786278 + 15 STRETCH 6 7 2.6641015 1.4097819 + 16 STRETCH 7 13 2.6597977 1.4075044 + 17 STRETCH 8 11 2.3425647 1.2396319 + 18 STRETCH 9 12 2.3164446 1.2258098 + 19 STRETCH 10 14 1.8563067 0.9823153 + 20 STRETCH 10 11 2.6053934 1.3787149 + 21 STRETCH 12 13 2.6547117 1.4048130 + 22 BEND 1 3 17 2.0948745 120.0274672 + 23 BEND 1 3 4 2.0889930 119.6904840 + 24 BEND 1 6 11 2.0213014 115.8120406 + 25 BEND 1 6 7 2.0573637 117.8782552 + 26 BEND 2 7 13 2.0396412 116.8628343 + 27 BEND 2 4 3 2.0932483 119.9342952 + 28 BEND 2 7 6 2.1101061 120.9001735 + 29 BEND 2 4 18 2.0888106 119.6800343 + 30 BEND 3 1 6 2.1193555 121.4301263 + 31 BEND 3 1 15 2.1207982 121.5127870 + 32 BEND 3 4 18 2.1011260 120.3856503 + 33 BEND 4 3 17 2.0993167 120.2819888 + 34 BEND 4 2 16 2.1219911 121.5811350 + 35 BEND 4 2 7 2.0972913 120.1659422 + 36 BEND 5 12 13 1.9128761 109.5997283 + 37 BEND 5 12 9 2.2271967 127.6089708 + 38 BEND 6 11 8 2.1656702 124.0837612 + 39 BEND 6 7 13 2.1319325 122.1507331 + 40 BEND 6 1 15 2.0430264 117.0567912 + 41 BEND 6 11 10 2.0191522 115.6888988 + 42 BEND 7 13 12 2.0997670 120.3077858 + 43 BEND 7 6 11 2.2045194 126.3096575 + 44 BEND 7 2 16 2.0638879 118.2520664 + 45 BEND 8 11 10 2.0983627 120.2273272 + 46 BEND 9 12 13 2.1431053 122.7908899 + 47 BEND 11 10 14 1.8917469 108.3891112 + 48 BEND 12 5 19 1.9056605 109.1863013 + 49 BEND 12 5 21 1.9256203 110.3299158 + 50 BEND 12 5 20 1.9155994 109.7557593 + 51 BEND 19 5 21 1.8703221 107.1615619 + 52 BEND 19 5 20 1.9270879 110.4140046 + 53 BEND 20 5 21 1.9191160 109.9572499 + 54 TORSION 1 6 7 13 3.0855760 176.7904833 + 55 TORSION 1 3 4 18 -3.1399857 -179.9079295 + 56 TORSION 1 6 7 2 0.0047874 0.2743005 + 57 TORSION 1 3 4 2 0.0025104 0.1438363 + 58 TORSION 1 6 11 10 -3.1127896 -178.3497045 + 59 TORSION 1 6 11 8 0.0295191 1.6913175 + 60 TORSION 2 7 6 11 -3.1382420 -179.8080204 + 61 TORSION 2 4 3 17 -3.1375278 -179.7670995 + 62 TORSION 2 7 13 12 -1.7478906 -100.1467526 + 63 TORSION 3 1 6 7 -0.0011446 -0.0655789 + 64 TORSION 3 4 2 16 -3.1345216 -179.5948576 + 65 TORSION 3 4 2 7 0.0010917 0.0625485 + 66 TORSION 3 1 6 11 -3.1414511 -179.9918902 + 67 TORSION 4 2 7 13 -3.0887077 -176.9699134 + 68 TORSION 4 3 1 15 -3.1405089 -179.9379043 + 69 TORSION 4 2 7 6 -0.0048184 -0.2760755 + 70 TORSION 4 3 1 6 -0.0024694 -0.1414863 + 71 TORSION 5 12 13 7 -3.0882070 -176.9412252 + 72 TORSION 6 11 10 14 -3.1353957 -179.6449392 + 73 TORSION 6 7 13 12 1.4521842 83.2040249 + 74 TORSION 6 7 2 16 3.1309915 179.3925996 + 75 TORSION 6 1 3 17 3.1375728 179.7696790 + 76 TORSION 7 6 11 10 0.0302139 1.7311274 + 77 TORSION 7 6 11 8 -3.1106628 -178.2278506 + 78 TORSION 7 2 4 18 -3.1396039 -179.8860531 + 79 TORSION 7 6 1 15 3.1370467 179.7395334 + 80 TORSION 7 13 12 9 0.0571740 3.2758303 + 81 TORSION 8 11 10 14 0.0055107 0.3157392 + 82 TORSION 9 12 5 19 -2.1373543 -122.4613795 + 83 TORSION 9 12 5 21 2.0946742 120.0159914 + 84 TORSION 9 12 5 20 -0.0227664 -1.3044209 + 85 TORSION 11 6 1 15 -0.0032599 -0.1867779 + 86 TORSION 11 6 7 13 -0.0574534 -3.2918377 + 87 TORSION 13 12 5 19 1.0082584 57.7689534 + 88 TORSION 13 12 5 21 -1.0428984 -59.7536757 + 89 TORSION 13 12 5 20 3.1228463 178.9259121 + 90 TORSION 13 7 2 16 0.0471023 2.6987617 + 91 TORSION 15 1 3 17 -0.0004667 -0.0267390 + 92 TORSION 16 2 4 18 0.0079681 0.4565408 + 93 TORSION 17 3 4 18 0.0031614 0.1811348 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7871162 * 1.3918696 * 2.4149432 * 5.8953188 + 2 CARB 2.7871162 * 0.0000000 2.4216016 * 1.3961226 * 4.5608240 + 3 CARB 1.3918696 * 2.4216016 * 0.0000000 1.4010270 * 6.4703534 + 4 CARB 2.4149432 * 1.3961226 * 1.4010270 * 0.0000000 5.9031019 + 5 CARB 5.8953188 4.5608240 6.4703534 5.9031019 0.0000000 + 6 CARB 1.4112290 * 2.4410022 * 2.4448751 * 2.8217468 * 4.5450071 + 7 CARB 2.4165334 * 1.3961946 * 2.7968497 * 2.4202369 * 3.7058454 + 8 OXYG 2.7986386 * 4.8443710 4.1903994 5.0409161 5.6984355 + 9 OXYG 4.4938407 3.5425844 5.0002758 4.5998450 2.4454541 * + 10 OXYG 3.6814922 4.3077316 4.8610443 5.1124532 3.5619350 + 11 CARB 2.4484843 * 3.8371932 3.7519681 4.2961365 4.5602794 + 12 CARB 4.5575040 3.3320042 5.0946626 4.5924836 1.4963081 * + 13 OXYG 3.7268591 2.3887985 * 4.2018981 3.6788417 2.3712190 * + 14 HYDR 4.3743628 5.2766508 5.6459484 6.0205536 4.1387153 + 15 HYDR 1.0841167 * 3.8708299 2.1656481 * 3.4089437 6.6384160 + 16 HYDR 3.8705160 1.0837362 * 3.4144953 2.1698859 * 4.3947316 + 17 HYDR 2.1504723 * 3.4060815 1.0845994 * 2.1614164 * 7.5483784 + 18 HYDR 3.4011995 2.1510662 * 2.1629827 * 1.0851646 * 6.6687513 + 19 HYDR 5.9591114 4.9764028 6.6960493 6.2792248 1.0944648 * + 20 HYDR 6.6247333 5.3725870 7.2213086 6.6779031 1.0902117 * + 21 HYDR 6.3473724 4.5888634 6.7417621 5.9814533 1.0950928 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4112290 * 2.4165334 * 2.7986386 * 4.4938407 3.6814922 + 2 CARB 2.4410022 * 1.3961946 * 4.8443710 3.5425844 4.3077316 + 3 CARB 2.4448751 * 2.7968497 * 4.1903994 5.0002758 4.8610443 + 4 CARB 2.8217468 * 2.4202369 * 5.0409161 4.5998450 5.1124532 + 5 CARB 4.5450071 3.7058454 5.6984355 2.4454541 * 3.5619350 + 6 CARB 0.0000000 1.4097819 * 2.4036261 * 3.4032827 2.4196288 * + 7 CARB 1.4097819 * 0.0000000 3.7047391 2.7858332 * 2.9132454 * + 8 OXYG 2.4036261 * 3.7047391 0.0000000 4.7270721 2.2712052 * + 9 OXYG 3.4032827 2.7858332 * 4.7270721 0.0000000 3.3161426 + 10 OXYG 2.4196288 * 2.9132454 * 2.2712052 * 3.3161426 0.0000000 + 11 CARB 1.4786278 * 2.5773136 * 1.2396319 * 3.6935194 1.3787149 * + 12 CARB 3.2818680 2.4393068 * 4.7182737 1.2258098 * 2.9145061 * + 13 OXYG 2.4658489 * 1.4075044 * 4.2740743 2.3111314 * 2.6807906 * + 14 HYDR 3.2489092 3.8855637 2.3168510 * 4.0270144 0.9823153 * + 15 HYDR 2.1351186 * 3.3857341 2.4043413 * 5.2115564 3.9433643 + 16 HYDR 3.4084760 2.1345505 * 5.7956797 3.6926444 4.9466161 + 17 HYDR 3.4241707 3.8814380 4.8195287 5.9898326 5.8044779 + 18 HYDR 3.9068891 3.4008179 6.1008792 5.3889094 6.1773376 + 19 HYDR 4.5548723 3.9342971 5.3671337 3.1416814 3.1106873 + 20 HYDR 5.2991386 4.5431911 6.2662277 2.6135628 * 4.1742354 + 21 HYDR 5.0556009 3.9944448 6.4803324 3.1440330 4.3808768 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4484843 * 4.5575040 3.7268591 4.3743628 1.0841167 * + 2 CARB 3.8371932 3.3320042 2.3887985 * 5.2766508 3.8708299 + 3 CARB 3.7519681 5.0946626 4.2018981 5.6459484 2.1656481 * + 4 CARB 4.2961365 4.5924836 3.6788417 6.0205536 3.4089437 + 5 CARB 4.5602794 1.4963081 * 2.3712190 * 4.1387153 6.6384160 + 6 CARB 1.4786278 * 3.2818680 2.4658489 * 3.2489092 2.1351186 * + 7 CARB 2.5773136 * 2.4393068 * 1.4075044 * 3.8855637 3.3857341 + 8 OXYG 1.2396319 * 4.7182737 4.2740743 2.3168510 * 2.4043413 * + 9 OXYG 3.6935194 1.2258098 * 2.3111314 * 4.0270144 5.2115564 + 10 OXYG 1.3787149 * 2.9145061 * 2.6807906 * 0.9823153 * 3.9433643 + 11 CARB 0.0000000 3.5462083 3.0351232 1.9288072 * 2.5742905 * + 12 CARB 3.5462083 0.0000000 1.4048130 * 3.7004153 5.3388196 + 13 OXYG 3.0351232 1.4048130 * 0.0000000 3.6222294 4.5935260 + 14 HYDR 1.9288072 * 3.7004153 3.6222294 0.0000000 4.4318305 + 15 HYDR 2.5742905 * 5.3388196 4.5935260 4.4318305 0.0000000 + 16 HYDR 4.7073981 3.3707443 2.5634261 * 5.9288219 4.9539535 + 17 HYDR 4.5989435 6.1573715 5.2863427 6.5242778 2.5013191 * + 18 HYDR 5.3810392 5.4083123 4.5386474 7.0959875 4.3140681 + 19 HYDR 4.2992259 2.1244277 * 2.6032190 * 3.5377605 6.5984946 + 20 HYDR 5.2092811 2.1284479 * 3.3130998 4.6106963 7.3192786 + 21 HYDR 5.2875488 2.1393330 * 2.6362802 * 5.0285234 7.1885583 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8705160 2.1504723 * 3.4011995 5.9591114 6.6247333 + 2 CARB 1.0837362 * 3.4060815 2.1510662 * 4.9764028 5.3725870 + 3 CARB 3.4144953 1.0845994 * 2.1629827 * 6.6960493 7.2213086 + 4 CARB 2.1698859 * 2.1614164 * 1.0851646 * 6.2792248 6.6779031 + 5 CARB 4.3947316 7.5483784 6.6687513 1.0944648 * 1.0902117 * + 6 CARB 3.4084760 3.4241707 3.9068891 4.5548723 5.2991386 + 7 CARB 2.1345505 * 3.8814380 3.4008179 3.9342971 4.5431911 + 8 OXYG 5.7956797 4.8195287 6.1008792 5.3671337 6.2662277 + 9 OXYG 3.6926444 5.9898326 5.3889094 3.1416814 2.6135628 * + 10 OXYG 4.9466161 5.8044779 6.1773376 3.1106873 4.1742354 + 11 CARB 4.7073981 4.5989435 5.3810392 4.2992259 5.2092811 + 12 CARB 3.3707443 6.1573715 5.4083123 2.1244277 * 2.1284479 * + 13 OXYG 2.5634261 * 5.2863427 4.5386474 2.6032190 * 3.3130998 + 14 HYDR 5.9288219 6.5242778 7.0959875 3.5377605 4.6106963 + 15 HYDR 4.9539535 2.5013191 * 4.3140681 6.5984946 7.3192786 + 16 HYDR 0.0000000 4.3173304 2.5010944 * 4.9473559 5.1903301 + 17 HYDR 4.3173304 0.0000000 2.4968403 * 7.7733684 8.2800775 + 18 HYDR 2.5010944 * 2.4968403 * 0.0000000 7.1263368 7.4234024 + 19 HYDR 4.9473559 7.7733684 7.1263368 0.0000000 1.7940994 * + 20 HYDR 5.1903301 8.2800775 7.4234024 1.7940994 * 0.0000000 + 21 HYDR 4.1866406 7.8169175 6.6230475 1.7619254 * 1.7896311 * + + 21 HYDR + + 1 CARB 6.3473724 + 2 CARB 4.5888634 + 3 CARB 6.7417621 + 4 CARB 5.9814533 + 5 CARB 1.0950928 * + 6 CARB 5.0556009 + 7 CARB 3.9944448 + 8 OXYG 6.4803324 + 9 OXYG 3.1440330 + 10 OXYG 4.3808768 + 11 CARB 5.2875488 + 12 CARB 2.1393330 * + 13 OXYG 2.6362802 * + 14 HYDR 5.0285234 + 15 HYDR 7.1885583 + 16 HYDR 4.1866406 + 17 HYDR 7.8169175 + 18 HYDR 6.6230475 + 19 HYDR 1.7619254 * + 20 HYDR 1.7896311 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 855.7 ( 14.3 MIN) + TOTAL WALL CLOCK TIME= 855.8 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 855.8 ( 14.3 MIN) + TOTAL WALL CLOCK TIME= 855.8 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1426778569 -648.1426778569 0.012345526 0.005371430 0.000000000 1.000000000 25637356 598310 + 2 1 0 -648.1435538938 -0.0008760368 0.001883710 0.000643608 0.000000000 1.000000000 24231418 710834 + 3 2 0 -648.1435567447 -0.0000028509 0.001275161 0.001249252 0.000000000 1.000000000 22733385 758812 + 4 3 0 -648.1435646979 -0.0000079532 0.000580304 0.000448274 0.000000000 1.000000000 22111556 777435 + 5 4 0 -648.1435655063 -0.0000008083 0.000181778 0.000108362 0.000000000 1.000000000 20815766 811683 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1460193643 -0.0024538581 0.003609036 0.001322284 25637338 598315 + 7 6 0 -648.1460624576 -0.0000430932 0.001614452 0.000613541 23734345 728564 + 8 7 0 -648.1460581003 0.0000043572 0.001047460 0.001314290 22239407 773061 + 9 8 0 -648.1460648395 -0.0000067392 0.000248392 0.000120069 21535755 792534 + 10 9 0 -648.1460649665 -0.0000001270 0.000070095 0.000054240 19845259 835055 + 11 10 0 -648.1460649982 -0.0000000317 0.000030249 0.000019976 18802303 860789 + 12 11 0 -648.1460650003 -0.0000000021 0.000012136 0.000014190 17148999 896686 + 13 12 0 -648.1460650012 -0.0000000008 0.000003464 0.000004132 15795650 927615 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1460650012 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3234127510 + TOTAL ELECTRON NUMBER = 93.9999302843 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.61 TOTAL CPU TIME = 997.4 ( 16.6 MIN) + TOTAL WALL CLOCK TIME= 997.5 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 997.6 ( 16.6 MIN) + TOTAL WALL CLOCK TIME= 997.7 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 1031.4 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1031.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.25 TOTAL CPU TIME = 1034.6 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.7 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 5 ENERGY= -648.1460650 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0017719 0.0012066 -0.0003899 + 2 CARBON 6.0 0.0009907 0.0004624 0.0001581 + 3 CARBON 6.0 -0.0005848 -0.0002561 -0.0001756 + 4 CARBON 6.0 0.0000102 -0.0003437 0.0003816 + 5 CARBON 6.0 0.0003604 0.0003649 0.0011506 + 6 CARBON 6.0 -0.0010805 -0.0015604 0.0001482 + 7 CARBON 6.0 -0.0023040 0.0018198 -0.0004858 + 8 OXYGEN 8.0 -0.0009873 0.0010120 0.0001666 + 9 OXYGEN 8.0 -0.0000395 -0.0001422 0.0000662 + 10 OXYGEN 8.0 0.0009007 -0.0003258 0.0001609 + 11 CARBON 6.0 0.0004391 -0.0006446 -0.0007326 + 12 CARBON 6.0 0.0000055 0.0015769 -0.0006961 + 13 OXYGEN 8.0 0.0011712 -0.0024567 0.0011532 + 14 HYDROGEN 1.0 0.0002627 0.0000381 -0.0001781 + 15 HYDROGEN 1.0 -0.0007501 -0.0005790 0.0001842 + 16 HYDROGEN 1.0 -0.0004496 -0.0002888 -0.0001540 + 17 HYDROGEN 1.0 0.0000226 0.0000812 0.0000722 + 18 HYDROGEN 1.0 -0.0000850 0.0000603 -0.0000614 + 19 HYDROGEN 1.0 0.0002840 0.0002985 -0.0006105 + 20 HYDROGEN 1.0 -0.0000220 -0.0000031 0.0000678 + 21 HYDROGEN 1.0 0.0000840 -0.0003204 -0.0002256 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1009067 0.0016019 + 2 SYM.CRD. 0.9268167 -0.0014759 + 3 SYM.CRD. 0.1879248 0.0003112 + 4 SYM.CRD. -0.0965871 0.0012272 + 5 SYM.CRD. 1.9845247 -0.0013887 + 6 SYM.CRD. -1.8210450 0.0010061 + 7 SYM.CRD. 2.1096384 0.0001290 + 8 SYM.CRD. 1.0636084 0.0001575 + 9 SYM.CRD. 1.4965011 -0.0010259 + 10 SYM.CRD. 0.8580814 -0.0001074 + 11 SYM.CRD. 0.0537826 -0.0001760 + 12 SYM.CRD. 0.7709669 0.0001003 + 13 SYM.CRD. -2.3036161 -0.0001087 + 14 SYM.CRD. 0.2854588 -0.0001109 + 15 SYM.CRD. 1.4653732 -0.0002682 + 16 SYM.CRD. 1.6382323 0.0004471 + 17 SYM.CRD. -0.1557780 0.0003955 + 18 SYM.CRD. 0.3742582 -0.0002003 + 19 SYM.CRD. 1.1287095 0.0001461 + 20 SYM.CRD. -1.1259951 -0.0003982 + 21 SYM.CRD. -0.7301722 -0.0000931 + 22 SYM.CRD. -0.0641378 0.0000042 + 23 SYM.CRD. -1.8296631 0.0001497 + 24 SYM.CRD. 0.5277971 -0.0004436 + 25 SYM.CRD. -0.0149232 -0.0005217 + 26 SYM.CRD. 0.5601230 0.0000609 + 27 SYM.CRD. 1.7800004 -0.0001791 + 28 SYM.CRD. 0.8720314 -0.0009951 + 29 SYM.CRD. 0.0537359 0.0006297 + 30 SYM.CRD. -1.0684337 0.0003055 + 31 SYM.CRD. 1.1070511 -0.0001785 + 32 SYM.CRD. 0.0808207 -0.0006283 + 33 SYM.CRD. 0.2189928 -0.0003453 + 34 SYM.CRD. 0.1223324 -0.0008825 + 35 SYM.CRD. -0.8024246 0.0005014 + 36 SYM.CRD. 0.4128502 -0.0007304 + 37 SYM.CRD. -0.1641993 -0.0001815 + 38 SYM.CRD. 0.3188333 -0.0007990 + 39 SYM.CRD. -1.2243019 -0.0001259 + 40 SYM.CRD. -0.1355764 0.0000727 + 41 SYM.CRD. -0.3361778 -0.0006997 + 42 SYM.CRD. -0.1553403 0.0002667 + 43 SYM.CRD. -0.0314249 0.0008754 + 44 SYM.CRD. 0.3182658 0.0007240 + 45 SYM.CRD. 0.3739119 -0.0010203 + 46 SYM.CRD. 0.3037076 -0.0010219 + 47 SYM.CRD. 0.1839909 0.0001136 + 48 SYM.CRD. 2.9359989 0.0001877 + 49 SYM.CRD. 1.8278414 -0.0004873 + 50 SYM.CRD. -0.0238362 0.0001401 + 51 SYM.CRD. 0.1373690 0.0002817 + 52 SYM.CRD. -0.2124404 0.0009868 + 53 SYM.CRD. 0.5596422 0.0004570 + 54 SYM.CRD. -0.4813544 0.0009279 + 55 SYM.CRD. 1.0162402 -0.0000018 + 56 SYM.CRD. -0.0378728 0.0000158 + 57 SYM.CRD. 0.3246772 0.0000171 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0024724 RMS GRADIENT = 0.0007832 + + NSERCH: 5 E= -648.1460650012 GRAD. MAX= 0.0024724 R.M.S.= 0.0007832 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001215910 + PREDICTED ENERGY CHANGE WAS -0.0001023313 RATIO= 1.188 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.074048 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.00122009 + TRIM/QA STEP HAS LENGTH = 0.070711 + RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00137297 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000015 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.27443 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1046914536 -0.2039373934 0.2985652799 + CARBON 6.0 0.7633590906 2.0678988040 -0.6012159870 + CARBON 6.0 2.8230060186 0.9551005846 0.0192141631 + CARBON 6.0 2.1487719356 2.0972974307 -0.4337407185 + CARBON 6.0 -3.6544622903 0.9917150981 -0.0989779558 + CARBON 6.0 0.7038980117 -0.2568789648 0.1378006797 + CARBON 6.0 0.0471369037 0.9021958385 -0.3209933626 + OXYGEN 8.0 0.6766351600 -2.5367689322 0.9033090389 + OXYGEN 8.0 -1.9295563971 1.2853213384 1.6107360218 + OXYGEN 8.0 -1.3057811561 -1.5946095699 0.3051652712 + CARBON 6.0 0.0624761502 -1.5447797487 0.4801700726 + CARBON 6.0 -2.2648726695 1.0897290197 0.4482016911 + OXYGEN 8.0 -1.3353117398 0.9252732086 -0.5946529756 + HYDROGEN 1.0 -1.6213821338 -2.4865752998 0.5702314743 + HYDROGEN 1.0 2.5960912418 -1.1024932648 0.6536068797 + HYDROGEN 1.0 0.2164716892 2.9328013381 -0.9581482149 + HYDROGEN 1.0 3.8989816968 0.9732396167 0.1543608806 + HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380183 + HYDROGEN 1.0 -3.7735598060 0.0251807591 -0.5995133583 + HYDROGEN 1.0 -4.3814988431 1.1010803690 0.7049635758 + HYDROGEN 1.0 -3.8153651602 1.7601941058 -0.8631106522 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0483540 1.0839423 + 2 STRETCH 1 6 2.6663694 1.4109820 + 3 STRETCH 1 3 2.6303071 1.3918987 + 4 STRETCH 2 7 2.6391039 1.3965537 + 5 STRETCH 2 4 2.6376953 1.3958084 + 6 STRETCH 2 16 2.0480156 1.0837633 + 7 STRETCH 3 4 2.6485663 1.4015610 + 8 STRETCH 3 17 2.0495621 1.0845816 + 9 STRETCH 4 18 2.0506439 1.0851541 + 10 STRETCH 5 20 2.0587304 1.0894333 + 11 STRETCH 5 12 2.8282650 1.4966535 + 12 STRETCH 5 21 2.0703917 1.0956042 + 13 STRETCH 5 19 2.0691495 1.0949468 + 14 STRETCH 6 11 2.7948321 1.4789615 + 15 STRETCH 6 7 2.6626243 1.4090002 + 16 STRETCH 7 13 2.6634992 1.4094632 + 17 STRETCH 8 11 2.3453018 1.2410803 + 18 STRETCH 9 12 2.3161130 1.2256343 + 19 STRETCH 10 14 1.8568103 0.9825818 + 20 STRETCH 10 11 2.6083954 1.3803035 + 21 STRETCH 12 13 2.6581904 1.4066539 + 22 BEND 1 3 17 2.0954246 120.0589875 + 23 BEND 1 3 4 2.0888728 119.6835928 + 24 BEND 1 6 11 2.0229055 115.9039478 + 25 BEND 1 6 7 2.0589400 117.9685739 + 26 BEND 2 7 13 2.0380040 116.7690273 + 27 BEND 2 4 3 2.0933430 119.9397188 + 28 BEND 2 7 6 2.1093905 120.8591715 + 29 BEND 2 4 18 2.0893897 119.7132144 + 30 BEND 3 1 6 2.1184886 121.3804548 + 31 BEND 3 1 15 2.1200688 121.4709941 + 32 BEND 3 4 18 2.1004525 120.3470634 + 33 BEND 4 3 17 2.0988848 120.2572417 + 34 BEND 4 2 16 2.1218301 121.5719076 + 35 BEND 4 2 7 2.0973253 120.1678870 + 36 BEND 5 12 13 1.9122472 109.5636946 + 37 BEND 5 12 9 2.2284296 127.6796087 + 38 BEND 6 11 8 2.1655983 124.0796436 + 39 BEND 6 7 13 2.1339730 122.2676442 + 40 BEND 6 1 15 2.0446150 117.1478090 + 41 BEND 6 11 10 2.0175045 115.5944934 + 42 BEND 7 13 12 2.1014946 120.4067733 + 43 BEND 7 6 11 2.2013285 126.1268347 + 44 BEND 7 2 16 2.0639732 118.2569534 + 45 BEND 8 11 10 2.1000763 120.3255071 + 46 BEND 9 12 13 2.1425023 122.7563372 + 47 BEND 11 10 14 1.8933200 108.4792435 + 48 BEND 12 5 19 1.9027874 109.0216897 + 49 BEND 12 5 21 1.9234737 110.2069246 + 50 BEND 12 5 20 1.9211661 110.0747120 + 51 BEND 19 5 21 1.8591320 106.5204195 + 52 BEND 19 5 20 1.9319613 110.6932310 + 53 BEND 20 5 21 1.9243771 110.2586871 + 54 TORSION 1 6 7 13 3.0697271 175.8824043 + 55 TORSION 1 3 4 18 -3.1410425 -179.9684781 + 56 TORSION 1 6 7 2 -0.0049946 -0.2861709 + 57 TORSION 1 3 4 2 0.0009254 0.0530214 + 58 TORSION 1 6 11 10 -3.1284458 -179.2467432 + 59 TORSION 1 6 11 8 0.0169358 0.9703521 + 60 TORSION 2 7 6 11 3.1312757 179.4088835 + 61 TORSION 2 4 3 17 -3.1379907 -179.7936248 + 62 TORSION 2 7 13 12 -1.7829194 -102.1537581 + 63 TORSION 3 1 6 7 0.0038047 0.2179959 + 64 TORSION 3 4 2 16 -3.1320711 -179.4544525 + 65 TORSION 3 4 2 7 -0.0021295 -0.1220095 + 66 TORSION 3 1 6 11 -3.1330088 -179.5081842 + 67 TORSION 4 2 7 13 -3.0740261 -176.1287210 + 68 TORSION 4 3 1 15 -3.1377883 -179.7820237 + 69 TORSION 4 2 7 6 0.0042406 0.2429673 + 70 TORSION 4 3 1 6 -0.0018220 -0.1043946 + 71 TORSION 5 12 13 7 -3.0795332 -176.4442548 + 72 TORSION 6 11 10 14 -3.1315831 -179.4264931 + 73 TORSION 6 7 13 12 1.4229642 81.5298423 + 74 TORSION 6 7 2 16 3.1345638 179.5972754 + 75 TORSION 6 1 3 17 3.1370995 179.7425595 + 76 TORSION 7 6 11 10 0.0183725 1.0526689 + 77 TORSION 7 6 11 8 -3.1194311 -178.7302358 + 78 TORSION 7 2 4 18 3.1398360 179.8993530 + 79 TORSION 7 6 1 15 3.1400045 179.9090034 + 80 TORSION 7 13 12 9 0.0655995 3.7585726 + 81 TORSION 8 11 10 14 0.0063738 0.3651922 + 82 TORSION 9 12 5 19 -2.1427620 -122.7712177 + 83 TORSION 9 12 5 21 2.1057721 120.6518548 + 84 TORSION 9 12 5 20 -0.0204957 -1.1743157 + 85 TORSION 11 6 1 15 0.0031909 0.1828233 + 86 TORSION 11 6 7 13 -0.0771879 -4.4225413 + 87 TORSION 13 12 5 19 1.0025923 57.4443052 + 88 TORSION 13 12 5 21 -1.0320590 -59.1326223 + 89 TORSION 13 12 5 20 3.1248586 179.0412072 + 90 TORSION 13 7 2 16 0.0562971 3.2255872 + 91 TORSION 15 1 3 17 0.0011332 0.0649304 + 92 TORSION 16 2 4 18 0.0098944 0.5669100 + 93 TORSION 17 3 4 18 0.0032267 0.1848758 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7874753 * 1.3918987 * 2.4153461 * 5.8953776 + 2 CARB 2.7874753 * 0.0000000 2.4218586 * 1.3958084 * 4.5746650 + 3 CARB 1.3918987 * 2.4218586 * 0.0000000 1.4015610 * 6.4786500 + 4 CARB 2.4153461 * 1.3958084 * 1.4015610 * 0.0000000 5.9170859 + 5 CARB 5.8953776 4.5746650 6.4786500 5.9170859 0.0000000 + 6 CARB 1.4109820 * 2.4401379 * 2.4440900 * 2.8207210 * 4.5398630 + 7 CARB 2.4167984 * 1.3965537 * 2.7971395 * 2.4202995 * 3.7093316 + 8 OXYG 2.8012788 * 4.8450058 4.1930519 5.0427631 5.6756659 + 9 OXYG 4.4960916 3.5716877 5.0228316 4.6337838 2.4463497 * + 10 OXYG 3.6831150 4.3031193 4.8610363 5.1098040 3.5169177 + 11 CARB 2.4497922 * 3.8356328 3.7526534 4.2956477 4.5370530 + 12 CARB 4.5595016 3.3508628 5.1077064 4.6122961 1.4966535 * + 13 OXYG 3.7291524 2.3895723 * 4.2034901 3.6794528 2.3724602 * + 14 HYDR 4.3781118 5.2728090 5.6481270 6.0194610 4.0840862 + 15 HYDR 1.0839423 * 3.8710300 2.1650951 * 3.4089705 6.6348709 + 16 HYDR 3.8708956 1.0837633 * 3.4147560 2.1695286 * 4.4147615 + 17 HYDR 2.1508180 * 3.4060687 1.0845816 * 2.1616206 * 7.5577138 + 18 HYDR 3.4013146 2.1511293 * 2.1630468 * 1.0851541 * 6.6876455 + 19 HYDR 5.9508721 4.9755736 6.6904600 6.2765565 1.0949468 * + 20 HYDR 6.6286421 5.3954060 7.2385394 6.7032479 1.0894333 * + 21 HYDR 6.3446335 4.5965190 6.7449718 5.9890674 1.0956042 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4109820 * 2.4167984 * 2.8012788 * 4.4960916 3.6831150 + 2 CARB 2.4401379 * 1.3965537 * 4.8450058 3.5716877 4.3031193 + 3 CARB 2.4440900 * 2.7971395 * 4.1930519 5.0228316 4.8610363 + 4 CARB 2.8207210 * 2.4202995 * 5.0427631 4.6337838 5.1098040 + 5 CARB 4.5398630 3.7093316 5.6756659 2.4463497 * 3.5169177 + 6 CARB 0.0000000 1.4090002 * 2.4051288 * 3.3886579 2.4199885 * + 7 CARB 1.4090002 * 0.0000000 3.7042763 2.7902831 * 2.9080060 * + 8 OXYG 2.4051288 * 3.7042763 0.0000000 4.6798570 2.2749538 * + 9 OXYG 3.3886579 2.7902831 * 4.6798570 0.0000000 3.2229819 + 10 OXYG 2.4199885 * 2.9080060 * 2.2749538 * 3.2229819 0.0000000 + 11 CARB 1.4789615 * 2.5748374 * 1.2410803 * 3.6408578 1.3803035 * + 12 CARB 3.2746452 2.4438122 * 4.6915966 1.2256343 * 2.8541180 * + 13 OXYG 2.4682683 * 1.4094632 * 4.2752259 2.3122504 * 2.6758838 * + 14 HYDR 3.2504569 3.8809802 2.3225726 * 3.9248981 0.9825818 * + 15 HYDR 2.1357703 * 3.3861176 2.4091097 * 5.2056932 3.9481892 + 16 HYDR 3.4077484 2.1349471 * 5.7959445 3.7307899 4.9407150 + 17 HYDR 3.4237444 3.8817158 4.8233392 6.0158358 5.8056996 + 18 HYDR 3.9058561 3.4011438 6.1027539 5.4325747 6.1744821 + 19 HYDR 4.5465171 3.9299430 5.3503548 3.1422134 3.0874092 + 20 HYDR 5.2940522 4.5502700 6.2336192 2.6203798 * 4.1093335 + 21 HYDR 5.0491729 3.9936167 6.4623677 3.1466961 4.3494354 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4497922 * 4.5595016 3.7291524 4.3781118 1.0839423 * + 2 CARB 3.8356328 3.3508628 2.3895723 * 5.2728090 3.8710300 + 3 CARB 3.7526534 5.1077064 4.2034901 5.6481270 2.1650951 * + 4 CARB 4.2956477 4.6122961 3.6794528 6.0194610 3.4089705 + 5 CARB 4.5370530 1.4966535 * 2.3724602 * 4.0840862 6.6348709 + 6 CARB 1.4789615 * 3.2746452 2.4682683 * 3.2504569 2.1357703 * + 7 CARB 2.5748374 * 2.4438122 * 1.4094632 * 3.8809802 3.3861176 + 8 OXYG 1.2410803 * 4.6915966 4.2752259 2.3225726 * 2.4091097 * + 9 OXYG 3.6408578 1.2256343 * 2.3122504 * 3.9248981 5.2056932 + 10 OXYG 1.3803035 * 2.8541180 * 2.6758838 * 0.9825818 * 3.9481892 + 11 CARB 0.0000000 3.5154247 3.0348340 1.9314421 * 2.5777710 * + 12 CARB 3.5154247 0.0000000 1.4066539 * 3.6357838 5.3363845 + 13 OXYG 3.0348340 1.4066539 * 0.0000000 3.6165595 4.5962940 + 14 HYDR 1.9314421 * 3.6357838 3.6165595 0.0000000 4.4395626 + 15 HYDR 2.5777710 * 5.3363845 4.5962940 4.4395626 0.0000000 + 16 HYDR 4.7054443 3.3958512 2.5632655 * 5.9231153 4.9541847 + 17 HYDR 4.6005813 6.1719537 5.2878304 6.5282221 2.5010872 * + 18 HYDR 5.3805426 5.4335348 4.5391738 7.0946614 4.3136337 + 19 HYDR 4.2831839 2.1229947 * 2.5990852 * 3.5084313 6.5889615 + 20 HYDR 5.1768737 2.1321730 * 3.3164992 4.5285395 7.3174543 + 21 HYDR 5.2692417 2.1384785 * 2.6305565 * 4.9902987 7.1834660 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8708956 2.1508180 * 3.4013146 5.9508721 6.6286421 + 2 CARB 1.0837633 * 3.4060687 2.1511293 * 4.9755736 5.3954060 + 3 CARB 3.4147560 1.0845816 * 2.1630468 * 6.6904600 7.2385394 + 4 CARB 2.1695286 * 2.1616206 * 1.0851541 * 6.2765565 6.7032479 + 5 CARB 4.4147615 7.5577138 6.6876455 1.0949468 * 1.0894333 * + 6 CARB 3.4077484 3.4237444 3.9058561 4.5465171 5.2940522 + 7 CARB 2.1349471 * 3.8817158 3.4011438 3.9299430 4.5502700 + 8 OXYG 5.7959445 4.8233392 6.1027539 5.3503548 6.2336192 + 9 OXYG 3.7307899 6.0158358 5.4325747 3.1422134 2.6203798 * + 10 OXYG 4.9407150 5.8056996 6.1744821 3.0874092 4.1093335 + 11 CARB 4.7054443 4.6005813 5.3805426 4.2831839 5.1768737 + 12 CARB 3.3958512 6.1719537 5.4335348 2.1229947 * 2.1321730 * + 13 OXYG 2.5632655 * 5.2878304 4.5391738 2.5990852 * 3.3164992 + 14 HYDR 5.9231153 6.5282221 7.0946614 3.5084313 4.5285395 + 15 HYDR 4.9541847 2.5010872 * 4.3136337 6.5889615 7.3174543 + 16 HYDR 0.0000000 4.3172258 2.5011889 * 4.9500735 5.2213481 + 17 HYDR 4.3172258 0.0000000 2.4963249 * 7.7675630 8.2997509 + 18 HYDR 2.5011889 * 2.4963249 * 0.0000000 7.1256272 7.4566978 + 19 HYDR 4.9500735 7.7675630 7.1256272 0.0000000 1.7968890 * + 20 HYDR 5.2213481 8.2997509 7.4566978 1.7968890 * 0.0000000 + 21 HYDR 4.1999700 7.8208499 6.6349443 1.7554209 * 1.7927061 * + + 21 HYDR + + 1 CARB 6.3446335 + 2 CARB 4.5965190 + 3 CARB 6.7449718 + 4 CARB 5.9890674 + 5 CARB 1.0956042 * + 6 CARB 5.0491729 + 7 CARB 3.9936167 + 8 OXYG 6.4623677 + 9 OXYG 3.1466961 + 10 OXYG 4.3494354 + 11 CARB 5.2692417 + 12 CARB 2.1384785 * + 13 OXYG 2.6305565 * + 14 HYDR 4.9902987 + 15 HYDR 7.1834660 + 16 HYDR 4.1999700 + 17 HYDR 7.8208499 + 18 HYDR 6.6349443 + 19 HYDR 1.7554209 * + 20 HYDR 1.7927061 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1034.6 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1034.7 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.8 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1421172010 -648.1421172010 0.017241928 0.007369410 0.000000000 1.000000000 25658836 597527 + 2 1 0 -648.1438830181 -0.0017658171 0.003663153 0.000912856 0.000000000 1.000000000 24457134 703665 + 3 2 0 -648.1438687700 0.0000142480 0.002457249 0.002671661 0.000000000 1.000000000 23323261 741284 + 4 3 0 -648.1439098274 -0.0000410574 0.000954468 0.000607512 0.000000000 1.000000000 22817075 757758 + 5 4 0 -648.1439112516 -0.0000014242 0.000292413 0.000159698 0.000000000 1.000000000 21268484 798949 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1461292596 -0.0022180080 0.003673452 0.001245175 25658692 597549 + 7 6 0 -648.1461685940 -0.0000393344 0.001663675 0.000619949 23741670 728503 + 8 7 0 -648.1461637009 0.0000048931 0.001135413 0.001293402 22282509 772206 + 9 8 0 -648.1461711377 -0.0000074368 0.000225533 0.000090713 21548061 792161 + 10 9 0 -648.1461712567 -0.0000001190 0.000063477 0.000044947 19906303 833504 + 11 10 0 -648.1461712841 -0.0000000274 0.000033173 0.000022608 18827633 860331 + 12 11 0 -648.1461712867 -0.0000000026 0.000011486 0.000013099 17210917 895300 + 13 12 0 -648.1461712874 -0.0000000007 0.000003008 0.000003420 15730491 928275 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.2 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1461712874 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3206262145 + TOTAL ELECTRON NUMBER = 93.9997970910 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.87 TOTAL CPU TIME = 1176.5 ( 19.6 MIN) + TOTAL WALL CLOCK TIME= 1176.6 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1176.7 ( 19.6 MIN) + TOTAL WALL CLOCK TIME= 1176.8 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 1210.5 ( 20.2 MIN) + TOTAL WALL CLOCK TIME= 1210.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.26 TOTAL CPU TIME = 1213.8 ( 20.2 MIN) + TOTAL WALL CLOCK TIME= 1213.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 6 ENERGY= -648.1461713 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0015762 0.0007830 -0.0006043 + 2 CARBON 6.0 0.0013004 0.0006481 0.0007372 + 3 CARBON 6.0 -0.0004017 -0.0004747 0.0000044 + 4 CARBON 6.0 -0.0003154 -0.0000742 0.0000225 + 5 CARBON 6.0 -0.0007642 0.0005407 0.0033040 + 6 CARBON 6.0 -0.0004276 -0.0005193 -0.0001694 + 7 CARBON 6.0 -0.0010180 0.0009125 -0.0000781 + 8 OXYGEN 8.0 0.0005843 -0.0007626 0.0009912 + 9 OXYGEN 8.0 0.0001337 -0.0003590 0.0003488 + 10 OXYGEN 8.0 -0.0003283 0.0006347 0.0001264 + 11 CARBON 6.0 -0.0002588 0.0007435 -0.0010580 + 12 CARBON 6.0 -0.0003999 0.0016730 -0.0008954 + 13 OXYGEN 8.0 0.0005362 -0.0027911 0.0000900 + 14 HYDROGEN 1.0 0.0000153 -0.0002238 -0.0001920 + 15 HYDROGEN 1.0 -0.0006564 -0.0004224 0.0000962 + 16 HYDROGEN 1.0 -0.0004260 -0.0002195 -0.0001124 + 17 HYDROGEN 1.0 0.0000113 0.0001388 0.0000977 + 18 HYDROGEN 1.0 -0.0000379 0.0000144 -0.0000963 + 19 HYDROGEN 1.0 0.0004480 0.0005430 -0.0014035 + 20 HYDROGEN 1.0 0.0000666 0.0000068 -0.0001688 + 21 HYDROGEN 1.0 0.0003622 -0.0007920 -0.0010400 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2012074 -0.0003556 + 2 SYM.CRD. 0.6699294 -0.0000496 + 3 SYM.CRD. 0.3909921 -0.0005305 + 4 SYM.CRD. 0.3601330 0.0008155 + 5 SYM.CRD. 2.2250099 0.0003122 + 6 SYM.CRD. -1.4003718 0.0005362 + 7 SYM.CRD. 2.6459685 -0.0002846 + 8 SYM.CRD. 1.1305682 0.0004539 + 9 SYM.CRD. 1.4773231 0.0003364 + 10 SYM.CRD. 0.8571131 0.0002435 + 11 SYM.CRD. 0.0831546 -0.0000224 + 12 SYM.CRD. 0.3709892 0.0000220 + 13 SYM.CRD. -2.5213769 -0.0004839 + 14 SYM.CRD. 0.2389944 -0.0002674 + 15 SYM.CRD. 1.4275688 -0.0003655 + 16 SYM.CRD. 1.5680328 0.0002543 + 17 SYM.CRD. -0.6529385 0.0005428 + 18 SYM.CRD. 0.4524363 -0.0002451 + 19 SYM.CRD. 1.1104304 0.0002498 + 20 SYM.CRD. -1.2563465 -0.0004336 + 21 SYM.CRD. -0.8024472 -0.0000240 + 22 SYM.CRD. -0.8896760 0.0000764 + 23 SYM.CRD. -1.5433852 -0.0000313 + 24 SYM.CRD. 0.5550974 -0.0000057 + 25 SYM.CRD. -0.0007609 -0.0010846 + 26 SYM.CRD. 0.5638112 0.0001880 + 27 SYM.CRD. 2.0978343 0.0000123 + 28 SYM.CRD. 0.8272957 0.0004370 + 29 SYM.CRD. -0.3246204 -0.0010397 + 30 SYM.CRD. -0.8097239 -0.0002873 + 31 SYM.CRD. 0.2076425 0.0007041 + 32 SYM.CRD. -0.2677506 -0.0002828 + 33 SYM.CRD. 0.3762120 -0.0001138 + 34 SYM.CRD. 0.0484715 -0.0003892 + 35 SYM.CRD. -0.7247706 -0.0005500 + 36 SYM.CRD. 0.4096800 0.0001100 + 37 SYM.CRD. -0.1910223 -0.0001596 + 38 SYM.CRD. 0.2106062 -0.0002851 + 39 SYM.CRD. -0.3036691 -0.0007250 + 40 SYM.CRD. 0.2471232 -0.0000196 + 41 SYM.CRD. -0.1615191 0.0003392 + 42 SYM.CRD. -0.8771980 0.0000473 + 43 SYM.CRD. -0.0901138 0.0007618 + 44 SYM.CRD. 0.2984832 0.0005259 + 45 SYM.CRD. 0.3925535 -0.0008330 + 46 SYM.CRD. 0.2589090 -0.0008371 + 47 SYM.CRD. 0.1782968 0.0001869 + 48 SYM.CRD. 3.1451265 -0.0003264 + 49 SYM.CRD. 2.0042281 -0.0005956 + 50 SYM.CRD. 0.5782021 0.0003255 + 51 SYM.CRD. 1.5820490 0.0005079 + 52 SYM.CRD. -0.1572015 0.0008210 + 53 SYM.CRD. 0.2782541 0.0014722 + 54 SYM.CRD. -0.4960509 0.0009646 + 55 SYM.CRD. 0.0660735 0.0000267 + 56 SYM.CRD. 0.0267439 -0.0001310 + 57 SYM.CRD. 0.4660352 -0.0000506 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0032906 RMS GRADIENT = 0.0008193 + + NSERCH: 6 E= -648.1461712874 GRAD. MAX= 0.0032906 R.M.S.= 0.0008193 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001062862 + PREDICTED ENERGY CHANGE WAS -0.0000922465 RATIO= 1.152 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.033518 + RADIUS OF STEP TAKEN= 0.03352 CURRENT TRUST RADIUS= 0.10000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00027951 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1050429595 -0.2059382207 0.2932901528 + CARBON 6.0 0.7685542075 2.0719153114 -0.5989369818 + CARBON 6.0 2.8267248928 0.9512372125 0.0127107765 + CARBON 6.0 2.1549176293 2.0964573764 -0.4359977670 + CARBON 6.0 -3.6551640706 0.9867125148 -0.1069042126 + CARBON 6.0 0.7041364548 -0.2536526211 0.1373444320 + CARBON 6.0 0.0500266090 0.9076753893 -0.3196886875 + OXYGEN 8.0 0.6740600584 -2.5339970555 0.9005670152 + OXYGEN 8.0 -1.9357387692 1.2635921543 1.6115451698 + OXYGEN 8.0 -1.3102801360 -1.5857101059 0.3227867926 + CARBON 6.0 0.0599563967 -1.5397461010 0.4845952863 + CARBON 6.0 -2.2668638038 1.0825474355 0.4459003307 + OXYGEN 8.0 -1.3332471808 0.9366701373 -0.5965004610 + HYDROGEN 1.0 -1.6267769748 -2.4762326230 0.5916290818 + HYDROGEN 1.0 2.5984570910 -1.1042291475 0.6456535572 + HYDROGEN 1.0 0.2255438180 2.9402161938 -0.9531819921 + HYDROGEN 1.0 3.9032073703 0.9650136722 0.1440353463 + HYDROGEN 1.0 2.7071663171 3.0038915300 -0.6576157842 + HYDROGEN 1.0 -3.7694980698 0.0258064232 -0.6191919151 + HYDROGEN 1.0 -4.3847382985 1.0830728203 0.6964272300 + HYDROGEN 1.0 -3.8165213323 1.7646337680 -0.8613026976 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480167 1.0837638 + 2 STRETCH 1 6 2.6652070 1.4103669 + 3 STRETCH 1 3 2.6311369 1.3923378 + 4 STRETCH 2 7 2.6386666 1.3963224 + 5 STRETCH 2 4 2.6382869 1.3961214 + 6 STRETCH 2 16 2.0478006 1.0836495 + 7 STRETCH 3 4 2.6484451 1.4014969 + 8 STRETCH 3 17 2.0495038 1.0845508 + 9 STRETCH 4 18 2.0506182 1.0851405 + 10 STRETCH 5 20 2.0587654 1.0894518 + 11 STRETCH 5 12 2.8296429 1.4973827 + 12 STRETCH 5 21 2.0703625 1.0955888 + 13 STRETCH 5 19 2.0691002 1.0949208 + 14 STRETCH 6 11 2.7962757 1.4797255 + 15 STRETCH 6 7 2.6627183 1.4090499 + 16 STRETCH 7 13 2.6663972 1.4109968 + 17 STRETCH 8 11 2.3440912 1.2404397 + 18 STRETCH 9 12 2.3153184 1.2252138 + 19 STRETCH 10 14 1.8568198 0.9825868 + 20 STRETCH 10 11 2.6088096 1.3805227 + 21 STRETCH 12 13 2.6587576 1.4069540 + 22 BEND 1 3 17 2.0951157 120.0412896 + 23 BEND 1 3 4 2.0888471 119.6821210 + 24 BEND 1 6 11 2.0218050 115.8408945 + 25 BEND 1 6 7 2.0590536 117.9750822 + 26 BEND 2 7 13 2.0354437 116.6223315 + 27 BEND 2 4 3 2.0932419 119.9339266 + 28 BEND 2 7 6 2.1096932 120.8765164 + 29 BEND 2 4 18 2.0900435 119.7506719 + 30 BEND 3 1 6 2.1184463 121.3780347 + 31 BEND 3 1 15 2.1157832 121.2254487 + 32 BEND 3 4 18 2.0998999 120.3153990 + 33 BEND 4 3 17 2.0992188 120.2763773 + 34 BEND 4 2 16 2.1195900 121.4435586 + 35 BEND 4 2 7 2.0970596 120.1526663 + 36 BEND 5 12 13 1.9124799 109.5770239 + 37 BEND 5 12 9 2.2284473 127.6806274 + 38 BEND 6 11 8 2.1649632 124.0432561 + 39 BEND 6 7 13 2.1360957 122.3892680 + 40 BEND 6 1 15 2.0489412 117.3956814 + 41 BEND 6 11 10 2.0191984 115.6915490 + 42 BEND 7 13 12 2.1028641 120.4852387 + 43 BEND 7 6 11 2.2023084 126.1829747 + 44 BEND 7 2 16 2.0664597 118.3994189 + 45 BEND 8 11 10 2.0990187 120.2649099 + 46 BEND 9 12 13 2.1422491 122.7418296 + 47 BEND 11 10 14 1.8942172 108.5306496 + 48 BEND 12 5 19 1.9025632 109.0088434 + 49 BEND 12 5 21 1.9233711 110.2010471 + 50 BEND 12 5 20 1.9209072 110.0598769 + 51 BEND 19 5 21 1.8604207 106.5942541 + 52 BEND 19 5 20 1.9312441 110.6521356 + 53 BEND 20 5 21 1.9244282 110.2616116 + 54 TORSION 1 6 7 13 3.0637096 175.5376315 + 55 TORSION 1 3 4 18 3.1414969 179.9945126 + 56 TORSION 1 6 7 2 -0.0084785 -0.4857833 + 57 TORSION 1 3 4 2 0.0002269 0.0129991 + 58 TORSION 1 6 11 10 -3.1347389 -179.6073096 + 59 TORSION 1 6 11 8 0.0102460 0.5870514 + 60 TORSION 2 7 6 11 3.1263161 179.1247204 + 61 TORSION 2 4 3 17 -3.1384428 -179.8195250 + 62 TORSION 2 7 13 12 -1.8010894 -103.1948216 + 63 TORSION 3 1 6 7 0.0053604 0.3071297 + 64 TORSION 3 4 2 16 -3.1314710 -179.4200721 + 65 TORSION 3 4 2 7 -0.0033436 -0.1915736 + 66 TORSION 3 1 6 11 -3.1301357 -179.3435668 + 67 TORSION 4 2 7 13 -3.0684414 -175.8087435 + 68 TORSION 4 3 1 15 -3.1369552 -179.7342944 + 69 TORSION 4 2 7 6 0.0075993 0.4354105 + 70 TORSION 4 3 1 6 -0.0013171 -0.0754651 + 71 TORSION 5 12 13 7 -3.0734301 -176.0945711 + 72 TORSION 6 11 10 14 -3.1298284 -179.3259570 + 73 TORSION 6 7 13 12 1.4071316 80.6227039 + 74 TORSION 6 7 2 16 3.1361324 179.6871513 + 75 TORSION 6 1 3 17 3.1373595 179.7574578 + 76 TORSION 7 6 11 10 0.0135244 0.7748918 + 77 TORSION 7 6 11 8 -3.1246760 -179.0307472 + 78 TORSION 7 2 4 18 3.1385699 179.8268079 + 79 TORSION 7 6 1 15 3.1412179 179.9785308 + 80 TORSION 7 13 12 9 0.0724165 4.1491617 + 81 TORSION 8 11 10 14 0.0085098 0.4875783 + 82 TORSION 9 12 5 19 -2.1410218 -122.6715108 + 83 TORSION 9 12 5 21 2.1061446 120.6731968 + 84 TORSION 9 12 5 20 -0.0199488 -1.1429795 + 85 TORSION 11 6 1 15 0.0057218 0.3278343 + 86 TORSION 11 6 7 13 -0.0846810 -4.8518648 + 87 TORSION 13 12 5 19 1.0050919 57.5875236 + 88 TORSION 13 12 5 21 -1.0309270 -59.0677688 + 89 TORSION 13 12 5 20 3.1261649 179.1160549 + 90 TORSION 13 7 2 16 0.0600916 3.4429973 + 91 TORSION 15 1 3 17 0.0017214 0.0986285 + 92 TORSION 16 2 4 18 0.0104425 0.5983094 + 93 TORSION 17 3 4 18 0.0028272 0.1619885 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7876313 * 1.3923378 * 2.4156518 * 5.8959780 + 2 CARB 2.7876313 * 0.0000000 2.4220031 * 1.3961214 * 4.5813802 + 3 CARB 1.3923378 * 2.4220031 * 0.0000000 1.4014969 * 6.4830896 + 4 CARB 2.4156518 * 1.3961214 * 1.4014969 * 0.0000000 5.9242625 + 5 CARB 5.8959780 4.5813802 6.4830896 5.9242625 0.0000000 + 6 CARB 1.4103669 * 2.4401898 * 2.4439056 * 2.8207276 * 4.5389056 + 7 CARB 2.4163962 * 1.3963224 * 2.7968626 * 2.4201852 * 3.7121371 + 8 OXYG 2.7993491 * 4.8447776 4.1915525 5.0418700 5.6703241 + 9 OXYG 4.4972472 3.5850827 5.0333783 4.6496845 2.4466618 * + 10 OXYG 3.6836222 4.3068957 4.8628242 5.1128961 3.5072030 + 11 CARB 2.4490856 * 3.8366980 3.7526898 4.2963158 4.5315544 + 12 CARB 4.5603787 3.3592107 5.1136622 4.6214617 1.4973827 * + 13 OXYG 3.7308337 2.3887982 * 4.2043689 3.6794240 2.3735010 * + 14 HYDR 4.3783242 5.2764295 5.6494579 6.0221861 4.0736092 + 15 HYDR 1.0837638 * 3.8711037 2.1627910 * 3.4075051 6.6367279 + 16 HYDR 3.8709815 1.0836495 * 3.4139609 2.1683846 * 4.4263141 + 17 HYDR 2.1509999 * 3.4063602 1.0845508 * 2.1617401 * 7.5625670 + 18 HYDR 3.4014382 2.1517992 * 2.1626423 * 1.0851405 * 6.6971294 + 19 HYDR 5.9495009 4.9780408 6.6907309 6.2785235 1.0949208 * + 20 HYDR 6.6288257 5.4048313 7.2450017 6.7138986 1.0894518 * + 21 HYDR 6.3467442 4.6028443 6.7496840 5.9957547 1.0955888 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103669 * 2.4163962 * 2.7993491 * 4.4972472 3.6836222 + 2 CARB 2.4401898 * 1.3963224 * 4.8447776 3.5850827 4.3068957 + 3 CARB 2.4439056 * 2.7968626 * 4.1915525 5.0333783 4.8628242 + 4 CARB 2.8207276 * 2.4201852 * 5.0418700 4.6496845 5.1128961 + 5 CARB 4.5389056 3.7121371 5.6703241 2.4466618 * 3.5072030 + 6 CARB 0.0000000 1.4090499 * 2.4048667 * 3.3829337 2.4221148 * + 7 CARB 1.4090499 * 0.0000000 3.7045311 2.7927773 * 2.9120749 * + 8 OXYG 2.4048667 * 3.7045311 0.0000000 4.6624268 2.2739138 * + 9 OXYG 3.3829337 2.7927773 * 4.6624268 0.0000000 3.1891410 + 10 OXYG 2.4221148 * 2.9120749 * 2.2739138 * 3.1891410 0.0000000 + 11 CARB 1.4797255 * 2.5762071 * 1.2404397 * 3.6209834 1.3805227 * + 12 CARB 3.2722286 2.4463622 * 4.6834975 1.2252138 * 2.8372183 * + 13 OXYG 2.4710987 * 1.4109968 * 4.2797224 2.3119991 * 2.6847753 * + 14 HYDR 3.2525980 3.8849715 2.3222038 * 3.8886984 0.9825868 * + 15 HYDR 2.1378282 * 3.3873505 2.4109171 * 5.2056178 3.9514926 + 16 HYDR 3.4086796 2.1361981 * 5.7969443 3.7496715 4.9468031 + 17 HYDR 3.4233386 3.8814082 4.8210796 6.0279371 5.8067716 + 18 HYDR 3.9058526 3.4012804 6.1016116 5.4529167 6.1778239 + 19 HYDR 4.5457508 3.9314328 5.3485951 3.1418107 3.0874038 + 20 HYDR 5.2911298 4.5530644 6.2222430 2.6206157 * 4.0883129 + 21 HYDR 5.0504577 3.9972386 6.4612486 3.1469608 4.3483465 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4490856 * 4.5603787 3.7308337 4.3783242 1.0837638 * + 2 CARB 3.8366980 3.3592107 2.3887982 * 5.2764295 3.8711037 + 3 CARB 3.7526898 5.1136622 4.2043689 5.6494579 2.1627910 * + 4 CARB 4.2963158 4.6214617 3.6794240 6.0221861 3.4075051 + 5 CARB 4.5315544 1.4973827 * 2.3735010 * 4.0736092 6.6367279 + 6 CARB 1.4797255 * 3.2722286 2.4710987 * 3.2525980 2.1378282 * + 7 CARB 2.5762071 * 2.4463622 * 1.4109968 * 3.8849715 3.3873505 + 8 OXYG 1.2404397 * 4.6834975 4.2797224 2.3222038 * 2.4109171 * + 9 OXYG 3.6209834 1.2252138 * 2.3119991 * 3.8886984 5.2056178 + 10 OXYG 1.3805227 * 2.8372183 * 2.6847753 * 0.9825868 * 3.9514926 + 11 CARB 0.0000000 3.5059967 3.0401351 1.9322352 * 2.5806202 * + 12 CARB 3.5059967 0.0000000 1.4069540 * 3.6188207 5.3379060 + 13 OXYG 3.0401351 1.4069540 * 0.0000000 3.6257022 4.6007081 + 14 HYDR 1.9322352 * 3.6188207 3.6257022 0.0000000 4.4427373 + 15 HYDR 2.5806202 * 5.3379060 4.6007081 4.4427373 0.0000000 + 16 HYDR 4.7079385 3.4088796 2.5634445 * 5.9292033 4.9542437 + 17 HYDR 4.6000414 6.1785690 5.2886343 6.5286479 2.4971504 * + 18 HYDR 5.3811718 5.4452077 4.5389515 7.0975656 4.3112625 + 19 HYDR 4.2818247 2.1234483 * 2.6010586 * 3.5096354 6.5899672 + 20 HYDR 5.1652069 2.1326407 * 3.3173323 4.5039970 7.3179154 + 21 HYDR 5.2685337 2.1390325 * 2.6310254 * 4.9890820 7.1870188 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8709815 2.1509999 * 3.4014382 5.9495009 6.6288257 + 2 CARB 1.0836495 * 3.4063602 2.1517992 * 4.9780408 5.4048313 + 3 CARB 3.4139609 1.0845508 * 2.1626423 * 6.6907309 7.2450017 + 4 CARB 2.1683846 * 2.1617401 * 1.0851405 * 6.2785235 6.7138986 + 5 CARB 4.4263141 7.5625670 6.6971294 1.0949208 * 1.0894518 * + 6 CARB 3.4086796 3.4233386 3.9058526 4.5457508 5.2911298 + 7 CARB 2.1361981 * 3.8814082 3.4012804 3.9314328 4.5530644 + 8 OXYG 5.7969443 4.8210796 6.1016116 5.3485951 6.2222430 + 9 OXYG 3.7496715 6.0279371 5.4529167 3.1418107 2.6206157 * + 10 OXYG 4.9468031 5.8067716 6.1778239 3.0874038 4.0883129 + 11 CARB 4.7079385 4.6000414 5.3811718 4.2818247 5.1652069 + 12 CARB 3.4088796 6.1785690 5.4452077 2.1234483 * 2.1326407 * + 13 OXYG 2.5634445 * 5.2886343 4.5389515 2.6010586 * 3.3173323 + 14 HYDR 5.9292033 6.5286479 7.0975656 3.5096354 4.5039970 + 15 HYDR 4.9542437 2.4971504 * 4.3112625 6.5899672 7.3179154 + 16 HYDR 0.0000000 4.3163086 2.4999728 * 4.9563791 5.2368782 + 17 HYDR 4.3163086 0.0000000 2.4960332 * 7.7675630 8.3071727 + 18 HYDR 2.4999728 * 2.4960332 * 0.0000000 7.1286499 7.4711504 + 19 HYDR 4.9563791 7.7675630 7.1286499 0.0000000 1.7964372 * + 20 HYDR 5.2368782 8.3071727 7.4711504 1.7964372 * 0.0000000 + 21 HYDR 4.2105494 7.8258743 6.6434741 1.7562316 * 1.7927405 * + + 21 HYDR + + 1 CARB 6.3467442 + 2 CARB 4.6028443 + 3 CARB 6.7496840 + 4 CARB 5.9957547 + 5 CARB 1.0955888 * + 6 CARB 5.0504577 + 7 CARB 3.9972386 + 8 OXYG 6.4612486 + 9 OXYG 3.1469608 + 10 OXYG 4.3483465 + 11 CARB 5.2685337 + 12 CARB 2.1390325 * + 13 OXYG 2.6310254 * + 14 HYDR 4.9890820 + 15 HYDR 7.1870188 + 16 HYDR 4.2105494 + 17 HYDR 7.8258743 + 18 HYDR 6.6434741 + 19 HYDR 1.7562316 * + 20 HYDR 1.7927405 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1213.8 ( 20.2 MIN) + TOTAL WALL CLOCK TIME= 1213.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1213.8 ( 20.2 MIN) + TOTAL WALL CLOCK TIME= 1213.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1437326146 -648.1437326146 0.008086525 0.003484618 0.000000000 1.000000000 25658474 597631 + 2 1 0 -648.1441232795 -0.0003906649 0.002735504 0.000796074 0.000000000 1.000000000 24056006 717871 + 3 2 0 -648.1441113602 0.0000119194 0.001782089 0.002099506 0.000000000 1.000000000 22799995 757908 + 4 3 0 -648.1441312486 -0.0000198884 0.000514657 0.000262375 0.000000000 1.000000000 22239597 774301 + 5 4 0 -648.1441316051 -0.0000003565 0.000149515 0.000099874 0.000000000 1.000000000 20488637 818717 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1461845947 -0.0020529895 0.003701853 0.001199612 25658410 597655 + 7 6 0 -648.1462224453 -0.0000378506 0.001726827 0.000624581 23734879 728979 + 8 7 0 -648.1462178405 0.0000046048 0.001075282 0.001258842 22291386 772283 + 9 8 0 -648.1462250256 -0.0000071852 0.000249014 0.000100885 21576650 791581 + 10 9 0 -648.1462251635 -0.0000001379 0.000063460 0.000047518 19851459 834933 + 11 10 0 -648.1462251905 -0.0000000270 0.000031667 0.000020165 18768972 861527 + 12 11 0 -648.1462251929 -0.0000000024 0.000011855 0.000012464 17191124 895948 + 13 12 0 -648.1462251937 -0.0000000007 0.000003343 0.000003525 15745551 928189 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1462251937 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3201626703 + TOTAL ELECTRON NUMBER = 93.9997823021 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.63 TOTAL CPU TIME = 1355.4 ( 22.6 MIN) + TOTAL WALL CLOCK TIME= 1355.6 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1355.6 ( 22.6 MIN) + TOTAL WALL CLOCK TIME= 1355.8 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.78 TOTAL CPU TIME = 1389.4 ( 23.2 MIN) + TOTAL WALL CLOCK TIME= 1389.5 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.26 TOTAL CPU TIME = 1392.7 ( 23.2 MIN) + TOTAL WALL CLOCK TIME= 1392.8 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 7 ENERGY= -648.1462252 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006329 0.0000639 -0.0005670 + 2 CARBON 6.0 0.0006014 0.0005389 0.0008858 + 3 CARBON 6.0 -0.0001102 -0.0003976 0.0000552 + 4 CARBON 6.0 -0.0002896 0.0000606 -0.0001056 + 5 CARBON 6.0 -0.0011318 0.0004538 0.0031320 + 6 CARBON 6.0 0.0002397 0.0000685 -0.0003877 + 7 CARBON 6.0 0.0000943 0.0005603 0.0001136 + 8 OXYGEN 8.0 0.0000784 -0.0001551 0.0005996 + 9 OXYGEN 8.0 0.0000748 -0.0005092 -0.0000993 + 10 OXYGEN 8.0 -0.0004275 0.0001966 0.0004006 + 11 CARBON 6.0 0.0001325 0.0003117 -0.0005463 + 12 CARBON 6.0 -0.0002151 0.0017114 -0.0004767 + 13 OXYGEN 8.0 -0.0000820 -0.0022919 -0.0002627 + 14 HYDROGEN 1.0 -0.0000913 -0.0002864 -0.0001859 + 15 HYDROGEN 1.0 -0.0002300 -0.0001143 0.0000235 + 16 HYDROGEN 1.0 -0.0001507 -0.0000911 -0.0000818 + 17 HYDROGEN 1.0 -0.0000043 0.0001286 0.0001017 + 18 HYDROGEN 1.0 0.0000365 -0.0000410 -0.0000824 + 19 HYDROGEN 1.0 0.0004096 0.0005128 -0.0012947 + 20 HYDROGEN 1.0 0.0000444 -0.0000028 -0.0001874 + 21 HYDROGEN 1.0 0.0003880 -0.0007177 -0.0010343 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1954378 0.0006998 + 2 SYM.CRD. 0.6759458 0.0003933 + 3 SYM.CRD. 0.4170305 -0.0000285 + 4 SYM.CRD. 0.3547001 0.0001873 + 5 SYM.CRD. 2.2934841 0.0003947 + 6 SYM.CRD. -1.2324265 -0.0003261 + 7 SYM.CRD. 2.9033838 -0.0002110 + 8 SYM.CRD. 1.0890133 0.0004218 + 9 SYM.CRD. 1.4662072 0.0002100 + 10 SYM.CRD. 0.8490863 0.0003927 + 11 SYM.CRD. 0.0965770 0.0002834 + 12 SYM.CRD. 0.3109844 -0.0000410 + 13 SYM.CRD. -2.5596894 -0.0001611 + 14 SYM.CRD. 0.2259856 -0.0001004 + 15 SYM.CRD. 1.4079342 0.0000072 + 16 SYM.CRD. 1.5131266 0.0001819 + 17 SYM.CRD. -1.0768551 0.0004641 + 18 SYM.CRD. 0.7233421 -0.0002813 + 19 SYM.CRD. 1.1645513 0.0003504 + 20 SYM.CRD. -1.1885110 -0.0000228 + 21 SYM.CRD. -0.8130455 0.0001907 + 22 SYM.CRD. -1.1678362 -0.0000583 + 23 SYM.CRD. -1.4811692 -0.0001383 + 24 SYM.CRD. 0.4195946 -0.0003988 + 25 SYM.CRD. -0.0470490 -0.0009821 + 26 SYM.CRD. 0.5573138 0.0000736 + 27 SYM.CRD. 1.2513498 0.0000083 + 28 SYM.CRD. 0.9163812 0.0000087 + 29 SYM.CRD. 0.0243185 -0.0008023 + 30 SYM.CRD. -0.5404298 -0.0003809 + 31 SYM.CRD. 1.0376992 0.0004148 + 32 SYM.CRD. -0.0094314 0.0000262 + 33 SYM.CRD. 0.2561886 -0.0001114 + 34 SYM.CRD. 0.0921909 0.0000734 + 35 SYM.CRD. -0.7751823 -0.0004798 + 36 SYM.CRD. 0.4053890 -0.0000764 + 37 SYM.CRD. -0.1929937 -0.0001502 + 38 SYM.CRD. 0.2706075 0.0002343 + 39 SYM.CRD. -0.8408423 -0.0007825 + 40 SYM.CRD. 0.0249020 -0.0002529 + 41 SYM.CRD. -0.2696961 0.0002512 + 42 SYM.CRD. -0.2914969 -0.0000999 + 43 SYM.CRD. -0.0544493 0.0004696 + 44 SYM.CRD. 0.2841877 0.0001233 + 45 SYM.CRD. 0.3810710 -0.0002822 + 46 SYM.CRD. 0.2940753 -0.0001510 + 47 SYM.CRD. 0.1872683 -0.0000163 + 48 SYM.CRD. 3.0833654 -0.0004316 + 49 SYM.CRD. 1.9077828 -0.0006998 + 50 SYM.CRD. 0.2527893 0.0002135 + 51 SYM.CRD. 0.8359334 0.0004604 + 52 SYM.CRD. -0.1706207 0.0004559 + 53 SYM.CRD. 0.4756669 0.0013824 + 54 SYM.CRD. -0.4101599 0.0008430 + 55 SYM.CRD. -0.4589637 0.0000553 + 56 SYM.CRD. 0.3061439 -0.0001995 + 57 SYM.CRD. 0.3590006 -0.0000628 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0031197 RMS GRADIENT = 0.0006706 + + NSERCH: 7 E= -648.1462251937 GRAD. MAX= 0.0031197 R.M.S.= 0.0006706 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000539063 + PREDICTED ENERGY CHANGE WAS -0.0000356913 RATIO= 1.510 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.046525 + RADIUS OF STEP TAKEN= 0.04652 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00035818 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1037662172 -0.2072772424 0.2904566621 + CARBON 6.0 0.7747572512 2.0761392076 -0.5991966747 + CARBON 6.0 2.8301884758 0.9473453294 0.0072787036 + CARBON 6.0 2.1623048419 2.0951666167 -0.4396322607 + CARBON 6.0 -3.6537852959 0.9743279570 -0.1134181424 + CARBON 6.0 0.7033652031 -0.2492426133 0.1378413078 + CARBON 6.0 0.0535130554 0.9146347389 -0.3191854572 + OXYGEN 8.0 0.6681625259 -2.5307751645 0.8977977524 + OXYGEN 8.0 -1.9396426820 1.2402378991 1.6128519059 + OXYGEN 8.0 -1.3164477431 -1.5724118302 0.3378573324 + CARBON 6.0 0.0551228872 -1.5329819938 0.4896389502 + CARBON 6.0 -2.2664582832 1.0724966645 0.4439292721 + OXYGEN 8.0 -1.3302309345 0.9501192286 -0.5987573097 + HYDROGEN 1.0 -1.6361667152 -2.4603323650 0.6104037757 + HYDROGEN 1.0 2.6006710481 -1.1039818343 0.6413679769 + HYDROGEN 1.0 0.2377892999 2.9485402222 -0.9520818071 + HYDROGEN 1.0 3.9070512285 0.9552235544 0.1355700937 + HYDROGEN 1.0 2.7181285713 3.0001632085 -0.6621837608 + HYDROGEN 1.0 -3.7640524725 0.0169684026 -0.6325748128 + HYDROGEN 1.0 -4.3823904747 1.0551977995 0.6930351913 + HYDROGEN 1.0 -3.8224982711 1.7639894750 -0.8533837637 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0476577 1.0835738 + 2 STRETCH 1 6 2.6632237 1.4093174 + 3 STRETCH 1 3 2.6327839 1.3932094 + 4 STRETCH 2 7 2.6372967 1.3955974 + 5 STRETCH 2 4 2.6396105 1.3968218 + 6 STRETCH 2 16 2.0474952 1.0834879 + 7 STRETCH 3 4 2.6478370 1.4011751 + 8 STRETCH 3 17 2.0494199 1.0845064 + 9 STRETCH 4 18 2.0505817 1.0851212 + 10 STRETCH 5 20 2.0595173 1.0898497 + 11 STRETCH 5 12 2.8314058 1.4983155 + 12 STRETCH 5 21 2.0697275 1.0952527 + 13 STRETCH 5 19 2.0685551 1.0946323 + 14 STRETCH 6 11 2.7977944 1.4805291 + 15 STRETCH 6 7 2.6629664 1.4091812 + 16 STRETCH 7 13 2.6685761 1.4121498 + 17 STRETCH 8 11 2.3435668 1.2401623 + 18 STRETCH 9 12 2.3154547 1.2252860 + 19 STRETCH 10 14 1.8562695 0.9822956 + 20 STRETCH 10 11 2.6087791 1.3805066 + 21 STRETCH 12 13 2.6582025 1.4066603 + 22 BEND 1 3 17 2.0940527 119.9803818 + 23 BEND 1 3 4 2.0888586 119.6827790 + 24 BEND 1 6 11 2.0210151 115.7956372 + 25 BEND 1 6 7 2.0586889 117.9541840 + 26 BEND 2 7 13 2.0328297 116.4725641 + 27 BEND 2 4 3 2.0929770 119.9187492 + 28 BEND 2 7 6 2.1107927 120.9395136 + 29 BEND 2 4 18 2.0906509 119.7854720 + 30 BEND 3 1 6 2.1185495 121.3839454 + 31 BEND 3 1 15 2.1089439 120.8335825 + 32 BEND 3 4 18 2.0995573 120.2957699 + 33 BEND 4 3 17 2.1002709 120.3366576 + 34 BEND 4 2 16 2.1159374 121.2342814 + 35 BEND 4 2 7 2.0964581 120.1182031 + 36 BEND 5 12 13 1.9122244 109.5623867 + 37 BEND 5 12 9 2.2278784 127.6480296 + 38 BEND 6 11 8 2.1644484 124.0137555 + 39 BEND 6 7 13 2.1374848 122.4688587 + 40 BEND 6 1 15 2.0556804 117.7818118 + 41 BEND 6 11 10 2.0193373 115.6995065 + 42 BEND 7 13 12 2.1032116 120.5051493 + 43 BEND 7 6 11 2.2034575 126.2488124 + 44 BEND 7 2 16 2.0707051 118.6426618 + 45 BEND 8 11 10 2.0993996 120.2867350 + 46 BEND 9 12 13 2.1430619 122.7884044 + 47 BEND 11 10 14 1.8951400 108.5835262 + 48 BEND 12 5 19 1.9039209 109.0866341 + 49 BEND 12 5 21 1.9248543 110.2860290 + 50 BEND 12 5 20 1.9165419 109.8097631 + 51 BEND 19 5 21 1.8698618 107.1351921 + 52 BEND 19 5 20 1.9267673 110.3956341 + 53 BEND 20 5 21 1.9213842 110.0872051 + 54 TORSION 1 6 7 13 3.0593111 175.2856160 + 55 TORSION 1 3 4 18 3.1405661 179.9411835 + 56 TORSION 1 6 7 2 -0.0105829 -0.6063541 + 57 TORSION 1 3 4 2 -0.0004294 -0.0246051 + 58 TORSION 1 6 11 10 -3.1402670 -179.9240469 + 59 TORSION 1 6 11 8 0.0016694 0.0956480 + 60 TORSION 2 7 6 11 3.1232455 178.9487867 + 61 TORSION 2 4 3 17 -3.1393165 -179.8695844 + 62 TORSION 2 7 13 12 -1.8250734 -104.5690043 + 63 TORSION 3 1 6 7 0.0058633 0.3359398 + 64 TORSION 3 4 2 16 -3.1316763 -179.4318328 + 65 TORSION 3 4 2 7 -0.0042624 -0.2442164 + 66 TORSION 3 1 6 11 -3.1287749 -179.2655949 + 67 TORSION 4 2 7 13 -3.0640893 -175.5593831 + 68 TORSION 4 3 1 15 -3.1367793 -179.7242153 + 69 TORSION 4 2 7 6 0.0099334 0.5691403 + 70 TORSION 4 3 1 6 -0.0004611 -0.0264202 + 71 TORSION 5 12 13 7 -3.0627689 -175.4837296 + 72 TORSION 6 11 10 14 -3.1276839 -179.2030860 + 73 TORSION 6 7 13 12 1.3852144 79.3669406 + 74 TORSION 6 7 2 16 3.1377120 179.7776523 + 75 TORSION 6 1 3 17 3.1384357 179.8191183 + 76 TORSION 7 6 11 10 0.0089430 0.5123981 + 77 TORSION 7 6 11 8 -3.1323059 -179.4679070 + 78 TORSION 7 2 4 18 3.1379243 179.7898193 + 79 TORSION 7 6 1 15 -3.1408485 -179.9573603 + 80 TORSION 7 13 12 9 0.0852382 4.8837881 + 81 TORSION 8 11 10 14 0.0135788 0.7780085 + 82 TORSION 9 12 5 19 -2.1337414 -122.2543753 + 83 TORSION 9 12 5 21 2.1003326 120.3401955 + 84 TORSION 9 12 5 20 -0.0200571 -1.1491874 + 85 TORSION 11 6 1 15 0.0076987 0.4411050 + 86 TORSION 11 6 7 13 -0.0900458 -5.1592432 + 87 TORSION 13 12 5 19 1.0146618 58.1358397 + 88 TORSION 13 12 5 21 -1.0344495 -59.2695894 + 89 TORSION 13 12 5 20 3.1283461 179.2410277 + 90 TORSION 13 7 2 16 0.0636893 3.6491289 + 91 TORSION 15 1 3 17 0.0021175 0.1213231 + 92 TORSION 16 2 4 18 0.0105104 0.6022028 + 93 TORSION 17 3 4 18 0.0016791 0.0962042 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7877838 * 1.3932094 * 2.4161342 * 5.8914094 + 2 CARB 2.7877838 * 0.0000000 2.4221448 * 1.3968218 * 4.5893309 + 3 CARB 1.3932094 * 2.4221448 * 0.0000000 1.4011751 * 6.4851532 + 4 CARB 2.4161342 * 1.3968218 * 1.4011751 * 0.0000000 5.9320822 + 5 CARB 5.8914094 4.5893309 6.4851532 5.9320822 0.0000000 + 6 CARB 1.4093174 * 2.4404349 * 2.4438180 * 2.8210344 * 4.5326611 + 7 CARB 2.4153443 * 1.3955974 * 2.7959927 * 2.4197450 * 3.7134842 + 8 OXYG 2.7979392 * 4.8452053 4.1910264 5.0418764 5.6557527 + 9 OXYG 4.4936828 3.5999801 5.0413233 4.6657869 2.4472436 * + 10 OXYG 3.6828933 4.3084955 4.8634402 5.1144248 3.4860694 + 11 CARB 2.4482864 * 3.8378630 3.7530899 4.2973507 4.5173312 + 12 CARB 4.5563403 3.3681452 5.1168481 4.6303863 1.4983155 * + 13 OXYG 3.7313006 2.3872362 * 4.2043284 3.6788939 2.3738250 * + 14 HYDR 4.3778673 5.2778084 5.6501642 6.0235814 4.0486534 + 15 HYDR 1.0835738 * 3.8711925 2.1593264 * 3.4051839 6.6337997 + 16 HYDR 3.8710406 1.0834879 * 3.4125778 2.1667051 * 4.4435598 + 17 HYDR 2.1511008 * 3.4069928 1.0845064 * 2.1620518 * 7.5649593 + 18 HYDR 3.4018582 2.1527842 * 2.1621283 * 1.0851212 * 6.7086838 + 19 HYDR 5.9442047 4.9841842 6.6902188 6.2831398 1.0946323 * + 20 HYDR 6.6201315 5.4137194 7.2459084 6.7229092 1.0898497 * + 21 HYDR 6.3493995 4.6148464 6.7576541 6.0082224 1.0952527 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4093174 * 2.4153443 * 2.7979392 * 4.4936828 3.6828933 + 2 CARB 2.4404349 * 1.3955974 * 4.8452053 3.5999801 4.3084955 + 3 CARB 2.4438180 * 2.7959927 * 4.1910264 5.0413233 4.8634402 + 4 CARB 2.8210344 * 2.4197450 * 5.0418764 4.6657869 5.1144248 + 5 CARB 4.5326611 3.7134842 5.6557527 2.4472436 * 3.4860694 + 6 CARB 0.0000000 1.4091812 * 2.4050289 * 3.3733810 2.4228965 * + 7 CARB 1.4091812 * 0.0000000 3.7053598 2.7948981 * 2.9144294 * + 8 OXYG 2.4050289 * 3.7053598 0.0000000 4.6403114 2.2739111 * + 9 OXYG 3.3733810 2.7948981 * 4.6403114 0.0000000 3.1503939 + 10 OXYG 2.4228965 * 2.9144294 * 2.2739111 * 3.1503939 0.0000000 + 11 CARB 1.4805291 * 2.5777950 * 1.2401623 * 3.5960319 1.3805066 * + 12 CARB 3.2650476 2.4473519 * 4.6692145 1.2252860 * 2.8123499 * + 13 OXYG 2.4731679 * 1.4121498 * 4.2836759 2.3123077 * 2.6908363 * + 14 HYDR 3.2535585 3.8871013 2.3232500 * 3.8459355 0.9822956 * + 15 HYDR 2.1410016 * 3.3890249 2.4157990 * 5.2013071 3.9566861 + 16 HYDR 3.4103531 2.1380568 * 5.7991527 3.7733794 4.9516263 + 17 HYDR 3.4226230 3.8804905 4.8190848 6.0371702 5.8064449 + 18 HYDR 3.9061426 3.4010664 6.1014082 5.4742997 6.1795089 + 19 HYDR 4.5411706 3.9341866 5.3364377 3.1411464 3.0754897 + 20 HYDR 5.2796511 4.5520972 6.1975169 2.6167383 * 4.0534539 + 21 HYDR 5.0516404 4.0037776 6.4558248 3.1467093 4.3394606 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4482864 * 4.5563403 3.7313006 4.3778673 1.0835738 * + 2 CARB 3.8378630 3.3681452 2.3872362 * 5.2778084 3.8711925 + 3 CARB 3.7530899 5.1168481 4.2043284 5.6501642 2.1593264 * + 4 CARB 4.2973507 4.6303863 3.6788939 6.0235814 3.4051839 + 5 CARB 4.5173312 1.4983155 * 2.3738250 * 4.0486534 6.6337997 + 6 CARB 1.4805291 * 3.2650476 2.4731679 * 3.2535585 2.1410016 * + 7 CARB 2.5777950 * 2.4473519 * 1.4121498 * 3.8871013 3.3890249 + 8 OXYG 1.2401623 * 4.6692145 4.2836759 2.3232500 * 2.4157990 * + 9 OXYG 3.5960319 1.2252860 * 2.3123077 * 3.8459355 5.2013071 + 10 OXYG 1.3805066 * 2.8123499 * 2.6908363 * 0.9822956 * 3.9566861 + 11 CARB 0.0000000 3.4900355 3.0446023 1.9326209 * 2.5858999 * + 12 CARB 3.4900355 0.0000000 1.4066603 * 3.5924730 5.3352590 + 13 OXYG 3.0446023 1.4066603 * 0.0000000 3.6313699 4.6053482 + 14 HYDR 1.9326209 * 3.5924730 3.6313699 0.0000000 4.4487571 + 15 HYDR 2.5858999 * 5.3352590 4.6053482 4.4487571 0.0000000 + 16 HYDR 4.7112596 3.4263161 2.5646076 * 5.9337151 4.9543140 + 17 HYDR 4.5993351 6.1823182 5.2885147 6.5283041 2.4905396 * + 18 HYDR 5.3821650 5.4576085 4.5382726 7.0990407 4.3077894 + 19 HYDR 4.2717456 2.1250387 * 2.6067991 * 3.4942685 6.5870453 + 20 HYDR 5.1411642 2.1306154 * 3.3159384 4.4617850 7.3094374 + 21 HYDR 5.2639982 2.1406644 * 2.6341253 * 4.9767072 7.1914287 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8710406 2.1511008 * 3.4018582 5.9442047 6.6201315 + 2 CARB 1.0834879 * 3.4069928 2.1527842 * 4.9841842 5.4137194 + 3 CARB 3.4125778 1.0845064 * 2.1621283 * 6.6902188 7.2459084 + 4 CARB 2.1667051 * 2.1620518 * 1.0851212 * 6.2831398 6.7229092 + 5 CARB 4.4435598 7.5649593 6.7086838 1.0946323 * 1.0898497 * + 6 CARB 3.4103531 3.4226230 3.9061426 4.5411706 5.2796511 + 7 CARB 2.1380568 * 3.8804905 3.4010664 3.9341866 4.5520972 + 8 OXYG 5.7991527 4.8190848 6.1014082 5.3364377 6.1975169 + 9 OXYG 3.7733794 6.0371702 5.4742997 3.1411464 2.6167383 * + 10 OXYG 4.9516263 5.8064449 6.1795089 3.0754897 4.0534539 + 11 CARB 4.7112596 4.5993351 5.3821650 4.2717456 5.1411642 + 12 CARB 3.4263161 6.1823182 5.4576085 2.1250387 * 2.1306154 * + 13 OXYG 2.5646076 * 5.2885147 4.5382726 2.6067991 * 3.3159384 + 14 HYDR 5.9337151 6.5283041 7.0990407 3.4942685 4.4617850 + 15 HYDR 4.9543140 2.4905396 * 4.3077894 6.5870453 7.3094374 + 16 HYDR 0.0000000 4.3150644 2.4977567 * 4.9710095 5.2571111 + 17 HYDR 4.3150644 0.0000000 2.4963426 * 7.7663506 8.3087668 + 18 HYDR 2.4977567 * 2.4963426 * 0.0000000 7.1357550 7.4857785 + 19 HYDR 4.9710095 7.7663506 7.1357550 0.0000000 1.7937402 * + 20 HYDR 5.2571111 8.3087668 7.4857785 1.7937402 * 0.0000000 + 21 HYDR 4.2307017 7.8344156 6.6591653 1.7618896 * 1.7908871 * + + 21 HYDR + + 1 CARB 6.3493995 + 2 CARB 4.6148464 + 3 CARB 6.7576541 + 4 CARB 6.0082224 + 5 CARB 1.0952527 * + 6 CARB 5.0516404 + 7 CARB 4.0037776 + 8 OXYG 6.4558248 + 9 OXYG 3.1467093 + 10 OXYG 4.3394606 + 11 CARB 5.2639982 + 12 CARB 2.1406644 * + 13 OXYG 2.6341253 * + 14 HYDR 4.9767072 + 15 HYDR 7.1914287 + 16 HYDR 4.2307017 + 17 HYDR 7.8344156 + 18 HYDR 6.6591653 + 19 HYDR 1.7618896 * + 20 HYDR 1.7908871 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1392.7 ( 23.2 MIN) + TOTAL WALL CLOCK TIME= 1392.8 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1392.7 ( 23.2 MIN) + TOTAL WALL CLOCK TIME= 1392.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1439336715 -648.1439336715 0.007903692 0.003553570 0.000000000 1.000000000 25669732 597348 + 2 1 0 -648.1443573639 -0.0004236924 0.002818576 0.000806311 0.000000000 1.000000000 24114885 715720 + 3 2 0 -648.1443429148 0.0000144490 0.001829997 0.002157069 0.000000000 1.000000000 22899193 755089 + 4 3 0 -648.1443664499 -0.0000235351 0.000523391 0.000255551 0.000000000 1.000000000 22397539 770322 + 5 4 0 -648.1443668538 -0.0000004039 0.000150699 0.000091406 0.000000000 1.000000000 20594324 816586 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1462509347 -0.0018840809 0.003721609 0.001142146 25669698 597365 + 7 6 0 -648.1462866135 -0.0000356788 0.001788820 0.000653182 23730214 729485 + 8 7 0 -648.1462818386 0.0000047749 0.001111153 0.001273996 22310908 772046 + 9 8 0 -648.1462893897 -0.0000075512 0.000250344 0.000102774 21611078 790945 + 10 9 0 -648.1462895363 -0.0000001466 0.000059185 0.000043501 19849965 835235 + 11 10 0 -648.1462895601 -0.0000000238 0.000032435 0.000020968 18748029 861986 + 12 11 0 -648.1462895627 -0.0000000026 0.000011634 0.000012011 17224528 895532 + 13 12 0 -648.1462895633 -0.0000000007 0.000003277 0.000003327 15737627 928416 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.1 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1462895633 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3200055081 + TOTAL ELECTRON NUMBER = 93.9997986685 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.78 TOTAL CPU TIME = 1534.5 ( 25.6 MIN) + TOTAL WALL CLOCK TIME= 1534.6 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1534.7 ( 25.6 MIN) + TOTAL WALL CLOCK TIME= 1534.8 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 1568.5 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1568.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.26 TOTAL CPU TIME = 1571.8 ( 26.2 MIN) + TOTAL WALL CLOCK TIME= 1571.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 8 ENERGY= -648.1462896 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0009406 -0.0009337 -0.0004096 + 2 CARBON 6.0 -0.0007167 0.0001645 0.0009550 + 3 CARBON 6.0 0.0003220 -0.0000620 0.0000455 + 4 CARBON 6.0 -0.0000746 0.0001756 -0.0001975 + 5 CARBON 6.0 -0.0009811 0.0002610 0.0013717 + 6 CARBON 6.0 0.0007744 0.0007032 -0.0007548 + 7 CARBON 6.0 0.0012653 0.0003701 0.0003634 + 8 OXYGEN 8.0 0.0000837 -0.0000243 0.0002862 + 9 OXYGEN 8.0 0.0000808 -0.0004866 0.0001654 + 10 OXYGEN 8.0 -0.0005304 -0.0000256 0.0004922 + 11 CARBON 6.0 -0.0000358 -0.0000242 0.0001730 + 12 CARBON 6.0 0.0002246 0.0014600 -0.0003017 + 13 OXYGEN 8.0 -0.0007192 -0.0017667 -0.0006771 + 14 HYDROGEN 1.0 -0.0000523 -0.0000858 -0.0002062 + 15 HYDROGEN 1.0 0.0004430 0.0003263 -0.0000744 + 16 HYDROGEN 1.0 0.0002901 0.0001172 -0.0000425 + 17 HYDROGEN 1.0 -0.0000247 0.0000500 0.0000968 + 18 HYDROGEN 1.0 0.0001101 -0.0000957 -0.0000486 + 19 HYDROGEN 1.0 0.0001766 0.0002306 -0.0006098 + 20 HYDROGEN 1.0 0.0000675 -0.0000472 -0.0000974 + 21 HYDROGEN 1.0 0.0002373 -0.0003067 -0.0005298 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1602914 0.0007737 + 2 SYM.CRD. 0.5528366 0.0006364 + 3 SYM.CRD. 0.4084643 -0.0000841 + 4 SYM.CRD. 0.2557787 -0.0002641 + 5 SYM.CRD. 2.3336725 0.0002925 + 6 SYM.CRD. -1.0953369 -0.0007875 + 7 SYM.CRD. 3.1319702 -0.0003153 + 8 SYM.CRD. 1.0536898 0.0003283 + 9 SYM.CRD. 1.4612934 0.0003671 + 10 SYM.CRD. 0.8554067 0.0003327 + 11 SYM.CRD. 0.1253881 0.0001654 + 12 SYM.CRD. 0.1025561 -0.0000794 + 13 SYM.CRD. -2.6657158 0.0002275 + 14 SYM.CRD. 0.2045528 0.0001402 + 15 SYM.CRD. 1.3914558 0.0002827 + 16 SYM.CRD. 1.4683680 -0.0000552 + 17 SYM.CRD. -1.4346266 0.0002212 + 18 SYM.CRD. 0.9366497 -0.0003194 + 19 SYM.CRD. 1.1964433 0.0003017 + 20 SYM.CRD. -1.1312250 -0.0000448 + 21 SYM.CRD. -0.8199210 0.0000952 + 22 SYM.CRD. -0.2866852 -0.0000383 + 23 SYM.CRD. -1.8338068 -0.0001496 + 24 SYM.CRD. 0.4220743 -0.0000506 + 25 SYM.CRD. -0.0539947 -0.0004293 + 26 SYM.CRD. 0.5497610 -0.0000136 + 27 SYM.CRD. 1.3208805 0.0001475 + 28 SYM.CRD. 0.8547435 0.0000261 + 29 SYM.CRD. -0.2002759 -0.0003830 + 30 SYM.CRD. -0.8532688 -0.0004844 + 31 SYM.CRD. 0.2805199 0.0004735 + 32 SYM.CRD. -0.2237526 0.0001833 + 33 SYM.CRD. 0.3879657 -0.0000457 + 34 SYM.CRD. 0.0669492 0.0004593 + 35 SYM.CRD. -0.6765200 -0.0005739 + 36 SYM.CRD. 0.4470609 -0.0001966 + 37 SYM.CRD. -0.1560679 0.0000118 + 38 SYM.CRD. 0.2201873 0.0005567 + 39 SYM.CRD. -0.6974675 -0.0003287 + 40 SYM.CRD. 0.0399991 -0.0002693 + 41 SYM.CRD. -0.3199968 0.0002635 + 42 SYM.CRD. 0.2200747 0.0000019 + 43 SYM.CRD. -0.1189627 -0.0002016 + 44 SYM.CRD. 0.1970556 -0.0005641 + 45 SYM.CRD. 0.2253628 0.0006144 + 46 SYM.CRD. 0.2517782 0.0005849 + 47 SYM.CRD. 0.1627470 -0.0001967 + 48 SYM.CRD. 2.3354256 -0.0003442 + 49 SYM.CRD. 1.5057707 -0.0007734 + 50 SYM.CRD. 0.1324636 0.0000087 + 51 SYM.CRD. 0.5625476 0.0001607 + 52 SYM.CRD. -0.1362559 0.0000578 + 53 SYM.CRD. 0.5167781 0.0006810 + 54 SYM.CRD. -0.3731660 0.0006235 + 55 SYM.CRD. -1.1100317 0.0000707 + 56 SYM.CRD. 0.0501469 -0.0003079 + 57 SYM.CRD. 0.5260775 -0.0000084 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0017827 RMS GRADIENT = 0.0005439 + + NSERCH: 8 E= -648.1462895633 GRAD. MAX= 0.0017827 R.M.S.= 0.0005439 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000643697 + PREDICTED ENERGY CHANGE WAS -0.0000488504 RATIO= 1.318 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.028508 + RADIUS OF STEP TAKEN= 0.02851 CURRENT TRUST RADIUS= 0.06580 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007684 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1021751043 -0.2067476843 0.2926380286 + CARBON 6.0 0.7776775750 2.0769326729 -0.6019576890 + CARBON 6.0 2.8310230884 0.9462023116 0.0074797877 + CARBON 6.0 2.1655156639 2.0940658601 -0.4418924584 + CARBON 6.0 -3.6524496969 0.9651539581 -0.1127156526 + CARBON 6.0 0.7020337230 -0.2472419286 0.1390655459 + CARBON 6.0 0.0544132816 0.9176004571 -0.3198109159 + OXYGEN 8.0 0.6642261349 -2.5293619937 0.8966869513 + OXYGEN 8.0 -1.9390051791 1.2350430089 1.6129978390 + OXYGEN 8.0 -1.3185388865 -1.5680058695 0.3384112601 + CARBON 6.0 0.0525364207 -1.5301781791 0.4910326623 + CARBON 6.0 -2.2651220715 1.0684929224 0.4439411394 + OXYGEN 8.0 -1.3288903871 0.9560256081 -0.5992690938 + HYDROGEN 1.0 -1.6400013413 -2.4549782020 0.6119402501 + HYDROGEN 1.0 2.5988289850 -1.1031510111 0.6447142396 + HYDROGEN 1.0 0.2430002079 2.9502618161 -0.9559061990 + HYDROGEN 1.0 3.9078766315 0.9514371528 0.1359067921 + HYDROGEN 1.0 2.7225911772 2.9979862852 -0.6656977242 + HYDROGEN 1.0 -3.7620703042 0.0064728478 -0.6289006372 + HYDROGEN 1.0 -4.3778804948 1.0405596378 0.6977683594 + HYDROGEN 1.0 -3.8294207075 1.7588839546 -0.8458385877 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0476833 1.0835874 + 2 STRETCH 1 6 2.6628514 1.4091204 + 3 STRETCH 1 3 2.6333237 1.3934950 + 4 STRETCH 2 7 2.6366718 1.3952667 + 5 STRETCH 2 4 2.6402177 1.3971432 + 6 STRETCH 2 16 2.0474230 1.0834497 + 7 STRETCH 3 4 2.6472534 1.4008663 + 8 STRETCH 3 17 2.0494028 1.0844973 + 9 STRETCH 4 18 2.0505870 1.0851240 + 10 STRETCH 5 20 2.0604255 1.0903303 + 11 STRETCH 5 12 2.8315787 1.4984070 + 12 STRETCH 5 21 2.0690517 1.0948951 + 13 STRETCH 5 19 2.0679622 1.0943185 + 14 STRETCH 6 11 2.7975943 1.4804233 + 15 STRETCH 6 7 2.6636676 1.4095523 + 16 STRETCH 7 13 2.6678637 1.4117728 + 17 STRETCH 8 11 2.3428701 1.2397935 + 18 STRETCH 9 12 2.3150375 1.2250652 + 19 STRETCH 10 14 1.8562421 0.9822811 + 20 STRETCH 10 11 2.6079394 1.3800622 + 21 STRETCH 12 13 2.6573782 1.4062241 + 22 BEND 1 3 17 2.0933679 119.9411457 + 23 BEND 1 3 4 2.0887657 119.6774581 + 24 BEND 1 6 11 2.0207473 115.7802913 + 25 BEND 1 6 7 2.0581112 117.9210841 + 26 BEND 2 7 13 2.0322754 116.4408013 + 27 BEND 2 4 3 2.0927873 119.9078795 + 28 BEND 2 7 6 2.1110080 120.9518512 + 29 BEND 2 4 18 2.0904067 119.7714841 + 30 BEND 3 1 6 2.1190266 121.4112806 + 31 BEND 3 1 15 2.1073937 120.7447633 + 32 BEND 3 4 18 2.0999908 120.3206075 + 33 BEND 4 3 17 2.1010499 120.3812922 + 34 BEND 4 2 16 2.1150165 121.1815180 + 35 BEND 4 2 7 2.0966363 120.1284128 + 36 BEND 5 12 13 1.9127293 109.5913139 + 37 BEND 5 12 9 2.2273116 127.6155519 + 38 BEND 6 11 8 2.1648800 124.0384878 + 39 BEND 6 7 13 2.1378156 122.4878123 + 40 BEND 6 1 15 2.0567588 117.8435984 + 41 BEND 6 11 10 2.0189788 115.6789617 + 42 BEND 7 13 12 2.1032857 120.5093966 + 43 BEND 7 6 11 2.2043070 126.2974859 + 44 BEND 7 2 16 2.0714619 118.6860229 + 45 BEND 8 11 10 2.0993228 120.2823365 + 46 BEND 9 12 13 2.1431075 122.7910135 + 47 BEND 11 10 14 1.8955606 108.6076194 + 48 BEND 12 5 19 1.9054041 109.1716108 + 49 BEND 12 5 21 1.9266644 110.3897391 + 50 BEND 12 5 20 1.9124972 109.5780196 + 51 BEND 19 5 21 1.8786910 107.6410677 + 52 BEND 19 5 20 1.9225747 110.1554151 + 53 BEND 20 5 21 1.9177679 109.8800055 + 54 TORSION 1 6 7 13 3.0606011 175.3595258 + 55 TORSION 1 3 4 18 3.1401115 179.9151339 + 56 TORSION 1 6 7 2 -0.0091289 -0.5230493 + 57 TORSION 1 3 4 2 -0.0003996 -0.0228974 + 58 TORSION 1 6 11 10 -3.1403610 -179.9294334 + 59 TORSION 1 6 11 8 -0.0017079 -0.0978558 + 60 TORSION 2 7 6 11 3.1253742 179.0707523 + 61 TORSION 2 4 3 17 -3.1399436 -179.9055164 + 62 TORSION 2 7 13 12 -1.8365764 -105.2280747 + 63 TORSION 3 1 6 7 0.0046051 0.2638543 + 64 TORSION 3 4 2 16 -3.1327455 -179.4930968 + 65 TORSION 3 4 2 7 -0.0040932 -0.2345226 + 66 TORSION 3 1 6 11 -3.1306422 -179.3725828 + 67 TORSION 4 2 7 13 -3.0648996 -175.6058106 + 68 TORSION 4 3 1 15 -3.1376423 -179.7736607 + 69 TORSION 4 2 7 6 0.0090015 0.5157505 + 70 TORSION 4 3 1 6 0.0000708 0.0040582 + 71 TORSION 5 12 13 7 -3.0550065 -175.0389799 + 72 TORSION 6 11 10 14 -3.1266055 -179.1412980 + 73 TORSION 6 7 13 12 1.3738406 78.7152705 + 74 TORSION 6 7 2 16 3.1379745 179.7926926 + 75 TORSION 6 1 3 17 3.1396239 179.8872001 + 76 TORSION 7 6 11 10 0.0081883 0.4691527 + 77 TORSION 7 6 11 8 -3.1363439 -179.6992697 + 78 TORSION 7 2 4 18 3.1385750 179.8271035 + 79 TORSION 7 6 1 15 -3.1407584 -179.9521992 + 80 TORSION 7 13 12 9 0.0951907 5.4540265 + 81 TORSION 8 11 10 14 0.0178079 1.0203197 + 82 TORSION 9 12 5 19 -2.1276864 -121.9074494 + 83 TORSION 9 12 5 21 2.0936835 119.9592305 + 84 TORSION 9 12 5 20 -0.0207307 -1.1877815 + 85 TORSION 11 6 1 15 0.0071796 0.4113636 + 86 TORSION 11 6 7 13 -0.0880811 -5.0466727 + 87 TORSION 13 12 5 19 1.0230380 58.6157607 + 88 TORSION 13 12 5 21 -1.0387774 -59.5175595 + 89 TORSION 13 12 5 20 3.1299937 179.3354286 + 90 TORSION 13 7 2 16 0.0640733 3.6711316 + 91 TORSION 15 1 3 17 0.0019108 0.1094811 + 92 TORSION 16 2 4 18 0.0099227 0.5685293 + 93 TORSION 17 3 4 18 0.0005675 0.0325149 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7874345 * 1.3934950 * 2.4160484 * 5.8867114 + 2 CARB 2.7874345 * 0.0000000 2.4220225 * 1.3971432 * 4.5936301 + 3 CARB 1.3934950 * 2.4220225 * 0.0000000 1.4008663 * 6.4846145 + 4 CARB 2.4160484 * 1.3971432 * 1.4008663 * 0.0000000 5.9356146 + 5 CARB 5.8867114 4.5936301 6.4846145 5.9356146 0.0000000 + 6 CARB 1.4091204 * 2.4406198 * 2.4442217 * 2.8215268 * 4.5271209 + 7 CARB 2.4150737 * 1.3952667 * 2.7959791 * 2.4198612 * 3.7129480 + 8 OXYG 2.7976972 * 4.8452820 4.1910912 5.0419986 5.6448406 + 9 OXYG 4.4892370 3.6048816 5.0412585 4.6698593 2.4467978 * + 10 OXYG 3.6819021 4.3085954 4.8630878 5.1145165 3.4738385 + 11 CARB 2.4478250 * 3.8381905 3.7531682 4.2976942 4.5075622 + 12 CARB 4.5521880 3.3718667 5.1162632 4.6332550 1.4984070 * + 13 OXYG 3.7309182 2.3862247 * 4.2039411 3.6784204 2.3739725 * + 14 HYDR 4.3772570 5.2779670 5.6500850 6.0238132 4.0339036 + 15 HYDR 1.0835874 * 3.8708805 2.1586641 * 3.4045073 6.6279764 + 16 HYDR 3.8706722 1.0834497 * 3.4120711 2.1664135 * 4.4526569 + 17 HYDR 2.1509335 * 3.4072467 1.0844973 * 2.1622382 * 7.5644257 + 18 HYDR 3.4020058 2.1529263 * 2.1621154 * 1.0851240 * 6.7141152 + 19 HYDR 5.9400396 4.9896734 6.6900637 6.2872325 1.0943185 * + 20 HYDR 6.6114315 5.4169305 7.2424921 6.7249339 1.0903303 * + 21 HYDR 6.3516664 4.6244986 6.7638831 6.0178718 1.0948951 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4091204 * 2.4150737 * 2.7976972 * 4.4892370 3.6819021 + 2 CARB 2.4406198 * 1.3952667 * 4.8452820 3.6048816 4.3085954 + 3 CARB 2.4442217 * 2.7959791 * 4.1910912 5.0412585 4.8630878 + 4 CARB 2.8215268 * 2.4198612 * 5.0419986 4.6698593 5.1145165 + 5 CARB 4.5271209 3.7129480 5.6448406 2.4467978 * 3.4738385 + 6 CARB 0.0000000 1.4095523 * 2.4048891 * 3.3681941 2.4221622 * + 7 CARB 1.4095523 * 0.0000000 3.7058452 2.7946801 * 2.9148744 * + 8 OXYG 2.4048891 * 3.7058452 0.0000000 4.6325651 2.2731552 * + 9 OXYG 3.3681941 2.7946801 * 4.6325651 0.0000000 3.1411196 + 10 OXYG 2.4221622 * 2.9148744 * 2.2731552 * 3.1411196 0.0000000 + 11 CARB 1.4804233 * 2.5785832 * 1.2397935 * 3.5876862 1.3800622 * + 12 CARB 3.2600799 2.4466978 * 4.6616113 1.2250652 * 2.8032628 * + 13 OXYG 2.4733871 * 1.4117728 * 4.2846616 2.3117560 * 2.6925985 * + 14 HYDR 3.2531274 3.8876070 2.3229460 * 3.8350719 0.9822811 * + 15 HYDR 2.1415166 * 3.3893652 2.4166622 * 5.1958313 3.9567262 + 16 HYDR 3.4108218 2.1381989 * 5.7996388 3.7818502 4.9526160 + 17 HYDR 3.4226116 3.8804643 4.8183003 6.0372392 5.8055164 + 18 HYDR 3.9066357 3.4010022 6.1015975 5.4800459 6.1795834 + 19 HYDR 4.5367795 3.9358909 5.3244696 3.1399140 3.0635798 + 20 HYDR 5.2703046 4.5492653 6.1811608 2.6121986 * 4.0364988 + 21 HYDR 5.0525891 4.0085695 6.4512255 3.1454661 4.3330326 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4478250 * 4.5521880 3.7309182 4.3772570 1.0835874 * + 2 CARB 3.8381905 3.3718667 2.3862247 * 5.2779670 3.8708805 + 3 CARB 3.7531682 5.1162632 4.2039411 5.6500850 2.1586641 * + 4 CARB 4.2976942 4.6332550 3.6784204 6.0238132 3.4045073 + 5 CARB 4.5075622 1.4984070 * 2.3739725 * 4.0339036 6.6279764 + 6 CARB 1.4804233 * 3.2600799 2.4733871 * 3.2531274 2.1415166 * + 7 CARB 2.5785832 * 2.4466978 * 1.4117728 * 3.8876070 3.3893652 + 8 OXYG 1.2397935 * 4.6616113 4.2846616 2.3229460 * 2.4166622 * + 9 OXYG 3.5876862 1.2250652 * 2.3117560 * 3.8350719 5.1958313 + 10 OXYG 1.3800622 * 2.8032628 * 2.6925985 * 0.9822811 * 3.9567262 + 11 CARB 0.0000000 3.4823627 3.0460314 1.9325004 * 2.5864215 * + 12 CARB 3.4823627 0.0000000 1.4062241 * 3.5824361 5.3305128 + 13 OXYG 3.0460314 1.4062241 * 0.0000000 3.6330105 4.6059399 + 14 HYDR 1.9325004 * 3.5824361 3.6330105 0.0000000 4.4492913 + 15 HYDR 2.5864215 * 5.3305128 4.6059399 4.4492913 0.0000000 + 16 HYDR 4.7121387 3.4338468 2.5641779 * 5.9346826 4.9539954 + 17 HYDR 4.5987147 6.1817878 5.2881219 6.5275741 2.4887393 * + 18 HYDR 5.3825172 5.4618245 4.5374573 7.0992531 4.3071828 + 19 HYDR 4.2622496 2.1259657 * 2.6120668 * 3.4787360 6.5813676 + 20 HYDR 5.1264048 2.1281346 * 3.3144823 4.4409609 7.2988208 + 21 HYDR 5.2606792 2.1417754 * 2.6378078 * 4.9674249 7.1927315 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8706722 2.1509335 * 3.4020058 5.9400396 6.6114315 + 2 CARB 1.0834497 * 3.4072467 2.1529263 * 4.9896734 5.4169305 + 3 CARB 3.4120711 1.0844973 * 2.1621154 * 6.6900637 7.2424921 + 4 CARB 2.1664135 * 2.1622382 * 1.0851240 * 6.2872325 6.7249339 + 5 CARB 4.4526569 7.5644257 6.7141152 1.0943185 * 1.0903303 * + 6 CARB 3.4108218 3.4226116 3.9066357 4.5367795 5.2703046 + 7 CARB 2.1381989 * 3.8804643 3.4010022 3.9358909 4.5492653 + 8 OXYG 5.7996388 4.8183003 6.1015975 5.3244696 6.1811608 + 9 OXYG 3.7818502 6.0372392 5.4800459 3.1399140 2.6121986 * + 10 OXYG 4.9526160 5.8055164 6.1795834 3.0635798 4.0364988 + 11 CARB 4.7121387 4.5987147 5.3825172 4.2622496 5.1264048 + 12 CARB 3.4338468 6.1817878 5.4618245 2.1259657 * 2.1281346 * + 13 OXYG 2.5641779 * 5.2881219 4.5374573 2.6120668 * 3.3144823 + 14 HYDR 5.9346826 6.5275741 7.0992531 3.4787360 4.4409609 + 15 HYDR 4.9539954 2.4887393 * 4.3071828 6.5813676 7.2988208 + 16 HYDR 0.0000000 4.3149363 2.4969722 * 4.9813066 5.2663213 + 17 HYDR 4.3149363 0.0000000 2.4971653 * 7.7656921 8.3052635 + 18 HYDR 2.4969722 * 2.4971653 * 0.0000000 7.1415223 7.4904777 + 19 HYDR 4.9813066 7.7656921 7.1415223 0.0000000 1.7912589 * + 20 HYDR 5.2663213 8.3052635 7.4904777 1.7912589 * 0.0000000 + 21 HYDR 4.2445386 7.8410181 6.6705836 1.7670718 * 1.7887203 * + + 21 HYDR + + 1 CARB 6.3516664 + 2 CARB 4.6244986 + 3 CARB 6.7638831 + 4 CARB 6.0178718 + 5 CARB 1.0948951 * + 6 CARB 5.0525891 + 7 CARB 4.0085695 + 8 OXYG 6.4512255 + 9 OXYG 3.1454661 + 10 OXYG 4.3330326 + 11 CARB 5.2606792 + 12 CARB 2.1417754 * + 13 OXYG 2.6378078 * + 14 HYDR 4.9674249 + 15 HYDR 7.1927315 + 16 HYDR 4.2445386 + 17 HYDR 7.8410181 + 18 HYDR 6.6705836 + 19 HYDR 1.7670718 * + 20 HYDR 1.7887203 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1571.8 ( 26.2 MIN) + TOTAL WALL CLOCK TIME= 1571.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1571.8 ( 26.2 MIN) + TOTAL WALL CLOCK TIME= 1571.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1443922633 -648.1443922633 0.003340277 0.001293246 0.000000000 1.000000000 25681287 597091 + 2 1 0 -648.1444791206 -0.0000868574 0.002019097 0.000665285 0.000000000 1.000000000 23864970 724257 + 3 2 0 -648.1444721409 0.0000069797 0.001252133 0.001506152 0.000000000 1.000000000 22505298 766672 + 4 3 0 -648.1444827035 -0.0000105626 0.000311873 0.000126912 0.000000000 1.000000000 21891882 784295 + 5 4 0 -648.1444828849 -0.0000001813 0.000087502 0.000054256 0.000000000 1.000000000 19975213 832459 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1462859522 -0.0018030674 0.003728806 0.001131313 25681294 597100 + 7 6 0 -648.1463209446 -0.0000349924 0.001841998 0.000667076 23730664 729672 + 8 7 0 -648.1463163341 0.0000046105 0.001087571 0.001264812 22317698 772135 + 9 8 0 -648.1463238016 -0.0000074675 0.000262940 0.000110756 21619860 790810 + 10 9 0 -648.1463239646 -0.0000001629 0.000059319 0.000041770 19845158 835714 + 11 10 0 -648.1463239880 -0.0000000234 0.000031580 0.000021978 18767194 861489 + 12 11 0 -648.1463239905 -0.0000000025 0.000011690 0.000011705 17220419 895741 + 13 12 0 -648.1463239912 -0.0000000007 0.000003412 0.000003364 15756002 928142 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1463239912 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3210307921 + TOTAL ELECTRON NUMBER = 93.9998221962 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.72 TOTAL CPU TIME = 1713.5 ( 28.6 MIN) + TOTAL WALL CLOCK TIME= 1713.7 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 1713.7 ( 28.6 MIN) + TOTAL WALL CLOCK TIME= 1713.9 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.77 TOTAL CPU TIME = 1747.5 ( 29.1 MIN) + TOTAL WALL CLOCK TIME= 1747.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 1750.8 ( 29.2 MIN) + TOTAL WALL CLOCK TIME= 1750.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 9 ENERGY= -648.1463240 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0012733 -0.0010329 -0.0002872 + 2 CARBON 6.0 -0.0011313 -0.0000527 0.0008716 + 3 CARBON 6.0 0.0003815 0.0002035 -0.0000182 + 4 CARBON 6.0 0.0001684 0.0000893 -0.0001436 + 5 CARBON 6.0 -0.0004038 0.0001627 -0.0002206 + 6 CARBON 6.0 0.0006599 0.0004567 -0.0008342 + 7 CARBON 6.0 0.0011995 0.0005832 0.0003201 + 8 OXYGEN 8.0 -0.0002037 0.0003030 -0.0000662 + 9 OXYGEN 8.0 -0.0000268 -0.0004305 -0.0001940 + 10 OXYGEN 8.0 -0.0000982 -0.0000475 0.0003980 + 11 CARBON 6.0 -0.0000673 -0.0002885 0.0006675 + 12 CARBON 6.0 0.0004438 0.0012091 0.0001439 + 13 OXYGEN 8.0 -0.0006768 -0.0014855 -0.0005250 + 14 HYDROGEN 1.0 -0.0000622 -0.0000725 -0.0001455 + 15 HYDROGEN 1.0 0.0005776 0.0003828 -0.0000934 + 16 HYDROGEN 1.0 0.0003850 0.0001623 -0.0000177 + 17 HYDROGEN 1.0 -0.0000256 -0.0000214 0.0000774 + 18 HYDROGEN 1.0 0.0000922 -0.0000769 -0.0000291 + 19 HYDROGEN 1.0 -0.0000187 -0.0000155 0.0000448 + 20 HYDROGEN 1.0 0.0000401 -0.0000723 0.0000226 + 21 HYDROGEN 1.0 0.0000397 0.0000438 0.0000288 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1574125 0.0006316 + 2 SYM.CRD. 0.5528633 0.0003644 + 3 SYM.CRD. 0.4099875 -0.0000804 + 4 SYM.CRD. 0.2526291 -0.0003223 + 5 SYM.CRD. 2.3334038 0.0001151 + 6 SYM.CRD. -1.0954737 -0.0008395 + 7 SYM.CRD. 3.1336475 -0.0004713 + 8 SYM.CRD. 1.0509852 0.0002587 + 9 SYM.CRD. 1.4611478 0.0001306 + 10 SYM.CRD. 0.8537987 0.0000934 + 11 SYM.CRD. 0.1251572 0.0000117 + 12 SYM.CRD. 0.1023082 0.0000517 + 13 SYM.CRD. -2.6656243 0.0004166 + 14 SYM.CRD. 0.2046092 0.0002397 + 15 SYM.CRD. 1.3916747 0.0002889 + 16 SYM.CRD. 1.4673768 -0.0001267 + 17 SYM.CRD. -1.4369454 0.0001743 + 18 SYM.CRD. 0.9386942 -0.0001570 + 19 SYM.CRD. 1.1944026 0.0003477 + 20 SYM.CRD. -1.1295706 0.0001296 + 21 SYM.CRD. -0.8200211 0.0001299 + 22 SYM.CRD. -0.2864873 -0.0001048 + 23 SYM.CRD. -1.8334917 -0.0000227 + 24 SYM.CRD. 0.4230388 -0.0000246 + 25 SYM.CRD. -0.0490739 0.0000390 + 26 SYM.CRD. 0.5493735 -0.0000934 + 27 SYM.CRD. 1.3210142 0.0000524 + 28 SYM.CRD. 0.8558995 -0.0002770 + 29 SYM.CRD. -0.1977905 0.0001543 + 30 SYM.CRD. -0.8516034 -0.0003901 + 31 SYM.CRD. 0.2783541 0.0001789 + 32 SYM.CRD. -0.2226063 0.0000286 + 33 SYM.CRD. 0.3888713 -0.0000314 + 34 SYM.CRD. 0.0673812 0.0003263 + 35 SYM.CRD. -0.6742254 -0.0003487 + 36 SYM.CRD. 0.4489311 -0.0002341 + 37 SYM.CRD. -0.1551797 -0.0000383 + 38 SYM.CRD. 0.2199090 0.0003951 + 39 SYM.CRD. -0.6945454 -0.0001363 + 40 SYM.CRD. 0.0407873 -0.0001500 + 41 SYM.CRD. -0.3201609 -0.0000098 + 42 SYM.CRD. 0.2195209 0.0000204 + 43 SYM.CRD. -0.1206601 -0.0004132 + 44 SYM.CRD. 0.1973482 -0.0006286 + 45 SYM.CRD. 0.2255358 0.0008445 + 46 SYM.CRD. 0.2523010 0.0006771 + 47 SYM.CRD. 0.1631488 -0.0002237 + 48 SYM.CRD. 2.3367892 -0.0001425 + 49 SYM.CRD. 1.5107606 -0.0007164 + 50 SYM.CRD. 0.1317780 -0.0001645 + 51 SYM.CRD. 0.5605004 -0.0001374 + 52 SYM.CRD. -0.1394719 0.0000105 + 53 SYM.CRD. 0.5108691 -0.0000876 + 54 SYM.CRD. -0.3788971 0.0004755 + 55 SYM.CRD. -1.1103881 0.0000739 + 56 SYM.CRD. 0.0514241 -0.0003544 + 57 SYM.CRD. 0.5261825 0.0000589 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0015010 RMS GRADIENT = 0.0004867 + + NSERCH: 9 E= -648.1463239912 GRAD. MAX= 0.0015010 R.M.S.= 0.0004867 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000344278 + PREDICTED ENERGY CHANGE WAS -0.0000238110 RATIO= 1.446 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.031997 + RADIUS OF STEP TAKEN= 0.03200 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007642 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.1005810639 -0.2056369108 0.2961907806 + CARBON 6.0 0.7814587370 2.0773488445 -0.6062861000 + CARBON 6.0 2.8319885860 0.9448186242 0.0083823691 + CARBON 6.0 2.1691386975 2.0923978826 -0.4451679263 + CARBON 6.0 -3.6500293081 0.9526838800 -0.1110871091 + CARBON 6.0 0.7002904943 -0.2447375428 0.1407450749 + CARBON 6.0 0.0549644812 0.9208056746 -0.3208362265 + OXYGEN 8.0 0.6590565069 -2.5275899556 0.8958276875 + OXYGEN 8.0 -1.9380254179 1.2304161162 1.6143904664 + OXYGEN 8.0 -1.3211604503 -1.5620715258 0.3365428221 + CARBON 6.0 0.0493819326 -1.5264511789 0.4918874919 + CARBON 6.0 -2.2634875551 1.0637060089 0.4449348393 + OXYGEN 8.0 -1.3271628279 0.9625941167 -0.5993290234 + HYDROGEN 1.0 -1.6446854907 -2.4477854786 0.6110306953 + HYDROGEN 1.0 2.5932733738 -1.1035061213 0.6504519955 + HYDROGEN 1.0 0.2475195671 2.9504637171 -0.9620240593 + HYDROGEN 1.0 3.9088120331 0.9477046537 0.1372274520 + HYDROGEN 1.0 2.7273399627 2.9951281525 -0.6710021332 + HYDROGEN 1.0 -3.7565203883 -0.0073549047 -0.6249003706 + HYDROGEN 1.0 -4.3733417489 1.0219359129 0.7023632070 + HYDROGEN 1.0 -3.8359928130 1.7490364636 -0.8387219605 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479049 1.0837047 + 2 STRETCH 1 6 2.6634452 1.4094346 + 3 STRETCH 1 3 2.6329916 1.3933193 + 4 STRETCH 2 7 2.6367384 1.3953020 + 5 STRETCH 2 4 2.6401043 1.3970831 + 6 STRETCH 2 16 2.0475162 1.0834990 + 7 STRETCH 3 4 2.6469766 1.4007198 + 8 STRETCH 3 17 2.0494234 1.0845082 + 9 STRETCH 4 18 2.0506023 1.0851321 + 10 STRETCH 5 20 2.0611689 1.0907237 + 11 STRETCH 5 12 2.8307971 1.4979934 + 12 STRETCH 5 21 2.0685486 1.0946289 + 13 STRETCH 5 19 2.0675182 1.0940836 + 14 STRETCH 6 11 2.7963940 1.4797881 + 15 STRETCH 6 7 2.6644426 1.4099624 + 16 STRETCH 7 13 2.6655055 1.4105249 + 17 STRETCH 8 11 2.3429170 1.2398184 + 18 STRETCH 9 12 2.3154691 1.2252936 + 19 STRETCH 10 14 1.8558815 0.9820902 + 20 STRETCH 10 11 2.6074023 1.3797780 + 21 STRETCH 12 13 2.6573436 1.4062058 + 22 BEND 1 3 17 2.0930974 119.9256490 + 23 BEND 1 3 4 2.0885689 119.6661825 + 24 BEND 1 6 11 2.0206905 115.7770346 + 25 BEND 1 6 7 2.0577021 117.8976466 + 26 BEND 2 7 13 2.0322393 116.4387341 + 27 BEND 2 4 3 2.0927247 119.9042933 + 28 BEND 2 7 6 2.1104775 120.9214547 + 29 BEND 2 4 18 2.0896747 119.7295393 + 30 BEND 3 1 6 2.1195895 121.4435327 + 31 BEND 3 1 15 2.1094388 120.8619421 + 32 BEND 3 4 18 2.1007845 120.3660881 + 33 BEND 4 3 17 2.1015185 120.4081404 + 34 BEND 4 2 16 2.1160774 121.2423017 + 35 BEND 4 2 7 2.0972875 120.1657212 + 36 BEND 5 12 13 1.9127648 109.5933500 + 37 BEND 5 12 9 2.2271144 127.6042572 + 38 BEND 6 11 8 2.1656802 124.0843376 + 39 BEND 6 7 13 2.1383870 122.5205497 + 40 BEND 6 1 15 2.0541555 117.6944385 + 41 BEND 6 11 10 2.0181335 115.6305337 + 42 BEND 7 13 12 2.1036069 120.5277955 + 43 BEND 7 6 11 2.2047802 126.3246021 + 44 BEND 7 2 16 2.0697694 118.5890503 + 45 BEND 8 11 10 2.0993546 120.2841572 + 46 BEND 9 12 13 2.1432416 122.7986976 + 47 BEND 11 10 14 1.8955077 108.6045918 + 48 BEND 12 5 19 1.9065082 109.2348715 + 49 BEND 12 5 21 1.9284345 110.4911555 + 50 BEND 12 5 20 1.9095207 109.4074770 + 51 BEND 19 5 21 1.8856352 108.0389365 + 52 BEND 19 5 20 1.9192136 109.9628371 + 53 BEND 20 5 21 1.9144174 109.6880392 + 54 TORSION 1 6 7 13 3.0632977 175.5140314 + 55 TORSION 1 3 4 18 3.1396963 179.8913487 + 56 TORSION 1 6 7 2 -0.0065123 -0.3731258 + 57 TORSION 1 3 4 2 -0.0001038 -0.0059447 + 58 TORSION 1 6 11 10 -3.1398407 -179.8996221 + 59 TORSION 1 6 11 8 -0.0045103 -0.2584224 + 60 TORSION 2 7 6 11 3.1294556 179.3045983 + 61 TORSION 2 4 3 17 -3.1406311 -179.9449066 + 62 TORSION 2 7 13 12 -1.8503908 -106.0195820 + 63 TORSION 3 1 6 7 0.0026242 0.1503572 + 64 TORSION 3 4 2 16 -3.1343339 -179.5841035 + 65 TORSION 3 4 2 7 -0.0037576 -0.2152959 + 66 TORSION 3 1 6 11 -3.1339359 -179.5613018 + 67 TORSION 4 2 7 13 -3.0668339 -175.7166392 + 68 TORSION 4 3 1 15 -3.1390528 -179.8544747 + 69 TORSION 4 2 7 6 0.0071684 0.4107191 + 70 TORSION 4 3 1 6 0.0006268 0.0359154 + 71 TORSION 5 12 13 7 -3.0448960 -174.4596907 + 72 TORSION 6 11 10 14 -3.1249808 -179.0482097 + 73 TORSION 6 7 13 12 1.3599703 77.9205593 + 74 TORSION 6 7 2 16 3.1380344 179.7961273 + 75 TORSION 6 1 3 17 3.1411594 179.9751753 + 76 TORSION 7 6 11 10 0.0072723 0.4166740 + 77 TORSION 7 6 11 8 -3.1405826 -179.9421263 + 78 TORSION 7 2 4 18 3.1396161 179.8867526 + 79 TORSION 7 6 1 15 -3.1408231 -179.9559062 + 80 TORSION 7 13 12 9 0.1080562 6.1911640 + 81 TORSION 8 11 10 14 0.0226180 1.2959143 + 82 TORSION 9 12 5 19 -2.1230921 -121.6442180 + 83 TORSION 9 12 5 21 2.0880494 119.6364169 + 84 TORSION 9 12 5 20 -0.0214008 -1.2261752 + 85 TORSION 11 6 1 15 0.0058021 0.3324348 + 86 TORSION 11 6 7 13 -0.0839197 -4.8082446 + 87 TORSION 13 12 5 19 1.0305532 59.0463471 + 88 TORSION 13 12 5 21 -1.0414906 -59.6730180 + 89 TORSION 13 12 5 20 3.1322445 179.4643899 + 90 TORSION 13 7 2 16 0.0640321 3.6687690 + 91 TORSION 15 1 3 17 0.0014798 0.0847851 + 92 TORSION 16 2 4 18 0.0090398 0.5179451 + 93 TORSION 17 3 4 18 -0.0008310 -0.0476131 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7868570 * 1.3933193 * 2.4156318 * 5.8802298 + 2 CARB 2.7868570 * 0.0000000 2.4217999 * 1.3970831 * 4.5987150 + 3 CARB 1.3933193 * 2.4217999 * 0.0000000 1.4007198 * 6.4831235 + 4 CARB 2.4156318 * 1.3970831 * 1.4007198 * 0.0000000 5.9391308 + 5 CARB 5.8802298 4.5987150 6.4831235 5.9391308 0.0000000 + 6 CARB 1.4094346 * 2.4406411 * 2.4447291 * 2.8218808 * 4.5191282 + 7 CARB 2.4153970 * 1.3953020 * 2.7965737 * 2.4202932 * 3.7110632 + 8 OXYG 2.7980392 * 4.8452853 4.1912784 5.0421132 5.6297783 + 9 OXYG 4.4844443 3.6116885 5.0412163 4.6747824 2.4465006 * + 10 OXYG 3.6810132 4.3075880 4.8621841 5.1135513 3.4565875 + 11 CARB 2.4475019 * 3.8378765 3.7528458 4.2973841 4.4939217 + 12 CARB 4.5473565 3.3770157 5.1155243 4.6366653 1.4979934 * + 13 OXYG 3.7304353 2.3851649 * 4.2033522 3.6775463 2.3736443 * + 14 HYDR 4.3764570 5.2768245 5.6492087 6.0227963 4.0132343 + 15 HYDR 1.0837047 * 3.8703877 2.1598316 * 3.4050074 6.6171510 + 16 HYDR 3.8701308 1.0834990 * 3.4122985 2.1670342 * 4.4616258 + 17 HYDR 2.1506198 * 3.4072345 1.0845082 * 2.1623992 * 7.5629206 + 18 HYDR 3.4019385 2.1524314 * 2.1624717 * 1.0851321 * 6.7198156 + 19 HYDR 5.9323994 4.9939554 6.6870122 6.2892528 1.0940836 * + 20 HYDR 6.6017867 5.4220317 7.2390843 6.7280582 1.0907237 * + 21 HYDR 6.3522976 4.6349406 6.7695146 6.0278011 1.0946289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4094346 * 2.4153970 * 2.7980392 * 4.4844443 3.6810132 + 2 CARB 2.4406411 * 1.3953020 * 4.8452853 3.6116885 4.3075880 + 3 CARB 2.4447291 * 2.7965737 * 4.1912784 5.0412163 4.8621841 + 4 CARB 2.8218808 * 2.4202932 * 5.0421132 4.6747824 5.1135513 + 5 CARB 4.5191282 3.7110632 5.6297783 2.4465006 * 3.4565875 + 6 CARB 0.0000000 1.4099624 * 2.4048420 * 3.3627994 2.4207374 * + 7 CARB 1.4099624 * 0.0000000 3.7062961 2.7951690 * 2.9138542 * + 8 OXYG 2.4048420 * 3.7062961 0.0000000 4.6242596 2.2729462 * + 9 OXYG 3.3627994 2.7951690 * 4.6242596 0.0000000 3.1323161 + 10 OXYG 2.4207374 * 2.9138542 * 2.2729462 * 3.1323161 0.0000000 + 11 CARB 1.4797881 * 2.5786852 * 1.2398184 * 3.5791225 1.3797780 * + 12 CARB 3.2540031 2.4458221 * 4.6520936 1.2252936 * 2.7918519 * + 13 OXYG 2.4730399 * 1.4105249 * 4.2850841 2.3120198 * 2.6925506 * + 14 HYDR 3.2516920 3.8864627 2.3226505 * 3.8238653 0.9820902 * + 15 HYDR 2.1402497 * 3.3888421 2.4144190 * 5.1873923 3.9536835 + 16 HYDR 3.4103390 2.1372204 * 5.7991420 3.7911848 4.9507583 + 17 HYDR 3.4229434 3.8810677 4.8180969 6.0371719 5.8044220 + 18 HYDR 3.9069928 3.4010323 6.1018987 5.4866075 6.1784765 + 19 HYDR 4.5283249 3.9346352 5.3067427 3.1390165 3.0450771 + 20 HYDR 5.2594316 4.5461039 6.1612981 2.6088356 * 4.0158100 + 21 HYDR 5.0509758 4.0116980 6.4423338 3.1446793 4.3207714 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4475019 * 4.5473565 3.7304353 4.3764570 1.0837047 * + 2 CARB 3.8378765 3.3770157 2.3851649 * 5.2768245 3.8703877 + 3 CARB 3.7528458 5.1155243 4.2033522 5.6492087 2.1598316 * + 4 CARB 4.2973841 4.6366653 3.6775463 6.0227963 3.4050074 + 5 CARB 4.4939217 1.4979934 * 2.3736443 * 4.0132343 6.6171510 + 6 CARB 1.4797881 * 3.2540031 2.4730399 * 3.2516920 2.1402497 * + 7 CARB 2.5786852 * 2.4458221 * 1.4105249 * 3.8864627 3.3888421 + 8 OXYG 1.2398184 * 4.6520936 4.2850841 2.3226505 * 2.4144190 * + 9 OXYG 3.5791225 1.2252936 * 2.3120198 * 3.8238653 5.1873923 + 10 OXYG 1.3797780 * 2.7918519 * 2.6925506 * 0.9820902 * 3.9536835 + 11 CARB 0.0000000 3.4728208 3.0464693 1.9320757 * 2.5836813 * + 12 CARB 3.4728208 0.0000000 1.4062058 * 3.5694644 5.3223277 + 13 OXYG 3.0464693 1.4062058 * 0.0000000 3.6326960 4.6044047 + 14 HYDR 1.9320757 * 3.5694644 3.6326960 0.0000000 4.4462272 + 15 HYDR 2.5836813 * 5.3223277 4.6044047 4.4462272 0.0000000 + 16 HYDR 4.7112508 3.4415904 2.5617958 * 5.9326247 4.9535151 + 17 HYDR 4.5980900 6.1810535 5.2875486 6.5264981 2.4902825 * + 18 HYDR 5.3822348 5.4666321 4.5360031 7.0981352 4.3084821 + 19 HYDR 4.2473240 2.1262328 * 2.6159574 * 3.4558752 6.5687101 + 20 HYDR 5.1087241 2.1259113 * 3.3131752 4.4150734 7.2838125 + 21 HYDR 5.2531398 2.1424811 * 2.6400811 * 4.9514569 7.1895829 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8701308 2.1506198 * 3.4019385 5.9323994 6.6017867 + 2 CARB 1.0834990 * 3.4072345 2.1524314 * 4.9939554 5.4220317 + 3 CARB 3.4122985 1.0845082 * 2.1624717 * 6.6870122 7.2390843 + 4 CARB 2.1670342 * 2.1623992 * 1.0851321 * 6.2892528 6.7280582 + 5 CARB 4.4616258 7.5629206 6.7198156 1.0940836 * 1.0907237 * + 6 CARB 3.4103390 3.4229434 3.9069928 4.5283249 5.2594316 + 7 CARB 2.1372204 * 3.8810677 3.4010323 3.9346352 4.5461039 + 8 OXYG 5.7991420 4.8180969 6.1018987 5.3067427 6.1612981 + 9 OXYG 3.7911848 6.0371719 5.4866075 3.1390165 2.6088356 * + 10 OXYG 4.9507583 5.8044220 6.1784765 3.0450771 4.0158100 + 11 CARB 4.7112508 4.5980900 5.3822348 4.2473240 5.1087241 + 12 CARB 3.4415904 6.1810535 5.4666321 2.1262328 * 2.1259113 * + 13 OXYG 2.5617958 * 5.2875486 4.5360031 2.6159574 * 3.3131752 + 14 HYDR 5.9326247 6.5264981 7.0981352 3.4558752 4.4150734 + 15 HYDR 4.9535151 2.4902825 * 4.3084821 6.5687101 7.2838125 + 16 HYDR 0.0000000 4.3156066 2.4972380 * 4.9894568 5.2765295 + 17 HYDR 4.3156066 0.0000000 2.4982102 * 7.7621066 8.3017444 + 18 HYDR 2.4972380 * 2.4982102 * 0.0000000 7.1454513 7.4966193 + 19 HYDR 4.9894568 7.7621066 7.1454513 0.0000000 1.7892839 * + 20 HYDR 5.2765295 8.3017444 7.4966193 1.7892839 * 0.0000000 + 21 HYDR 4.2583687 7.8470767 6.6826800 1.7711426 * 1.7867184 * + + 21 HYDR + + 1 CARB 6.3522976 + 2 CARB 4.6349406 + 3 CARB 6.7695146 + 4 CARB 6.0278011 + 5 CARB 1.0946289 * + 6 CARB 5.0509758 + 7 CARB 4.0116980 + 8 OXYG 6.4423338 + 9 OXYG 3.1446793 + 10 OXYG 4.3207714 + 11 CARB 5.2531398 + 12 CARB 2.1424811 * + 13 OXYG 2.6400811 * + 14 HYDR 4.9514569 + 15 HYDR 7.1895829 + 16 HYDR 4.2583687 + 17 HYDR 7.8470767 + 18 HYDR 6.6826800 + 19 HYDR 1.7711426 * + 20 HYDR 1.7867184 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1750.8 ( 29.2 MIN) + TOTAL WALL CLOCK TIME= 1750.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1750.8 ( 29.2 MIN) + TOTAL WALL CLOCK TIME= 1751.0 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1444646567 -648.1444646567 0.003203890 0.001446015 0.000000000 1.000000000 25701212 596602 + 2 1 0 -648.1445750669 -0.0001104102 0.001867041 0.000536844 0.000000000 1.000000000 23924610 722376 + 3 2 0 -648.1445690849 0.0000059820 0.001111047 0.001333640 0.000000000 1.000000000 22568029 764748 + 4 3 0 -648.1445785761 -0.0000094911 0.000328234 0.000151579 0.000000000 1.000000000 21984562 781896 + 5 4 0 -648.1445787669 -0.0000001908 0.000097758 0.000051300 0.000000000 1.000000000 20089059 829397 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463172531 -0.0017384862 0.003761527 0.001129789 25701194 596610 + 7 6 0 -648.1463514039 -0.0000341508 0.001885024 0.000686822 23741631 729604 + 8 7 0 -648.1463467637 0.0000046402 0.001111398 0.001271184 22336736 771681 + 9 8 0 -648.1463544338 -0.0000076701 0.000268345 0.000113162 21639899 790266 + 10 9 0 -648.1463546091 -0.0000001752 0.000057556 0.000038020 19885103 834985 + 11 10 0 -648.1463546309 -0.0000000219 0.000032266 0.000023520 18782356 860954 + 12 11 0 -648.1463546336 -0.0000000027 0.000011683 0.000011704 17271505 894757 + 13 12 0 -648.1463546343 -0.0000000007 0.000003407 0.000003444 15771592 927801 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.1 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1463546343 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219067875 + TOTAL ELECTRON NUMBER = 93.9998563079 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.71 TOTAL CPU TIME = 1892.5 ( 31.5 MIN) + TOTAL WALL CLOCK TIME= 1892.7 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1892.7 ( 31.5 MIN) + TOTAL WALL CLOCK TIME= 1892.9 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 1926.5 ( 32.1 MIN) + TOTAL WALL CLOCK TIME= 1926.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 1929.8 ( 32.2 MIN) + TOTAL WALL CLOCK TIME= 1929.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 10 ENERGY= -648.1463546 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0008189 -0.0005963 -0.0001912 + 2 CARBON 6.0 -0.0008797 -0.0001022 0.0007456 + 3 CARBON 6.0 0.0002064 0.0003226 -0.0000642 + 4 CARBON 6.0 0.0003134 -0.0000781 -0.0000664 + 5 CARBON 6.0 0.0003214 0.0001128 -0.0014699 + 6 CARBON 6.0 0.0002691 -0.0001492 -0.0008050 + 7 CARBON 6.0 0.0004194 0.0008304 0.0001690 + 8 OXYGEN 8.0 -0.0001820 0.0002280 -0.0002439 + 9 OXYGEN 8.0 0.0000178 -0.0002316 0.0001837 + 10 OXYGEN 8.0 0.0001635 -0.0000286 0.0002509 + 11 CARBON 6.0 -0.0002194 -0.0001216 0.0009386 + 12 CARBON 6.0 0.0002929 0.0007710 -0.0000038 + 13 OXYGEN 8.0 -0.0002039 -0.0012774 -0.0004593 + 14 HYDROGEN 1.0 0.0000283 0.0000939 -0.0001068 + 15 HYDROGEN 1.0 0.0003543 0.0001931 -0.0000764 + 16 HYDROGEN 1.0 0.0002404 0.0001132 0.0000112 + 17 HYDROGEN 1.0 -0.0000141 -0.0000787 0.0000414 + 18 HYDROGEN 1.0 0.0000124 -0.0000187 -0.0000184 + 19 HYDROGEN 1.0 -0.0001693 -0.0002205 0.0005633 + 20 HYDROGEN 1.0 0.0000127 -0.0000777 0.0001109 + 21 HYDROGEN 1.0 -0.0001649 0.0003157 0.0004908 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1535599 0.0000958 + 2 SYM.CRD. 0.5527708 0.0001078 + 3 SYM.CRD. 0.4118420 -0.0002723 + 4 SYM.CRD. 0.2496956 -0.0002014 + 5 SYM.CRD. 2.3327562 -0.0001245 + 6 SYM.CRD. -1.0940035 -0.0004752 + 7 SYM.CRD. 3.1364122 -0.0006613 + 8 SYM.CRD. 1.0475608 0.0001656 + 9 SYM.CRD. 1.4606669 -0.0000361 + 10 SYM.CRD. 0.8523978 -0.0001587 + 11 SYM.CRD. 0.1253610 -0.0001774 + 12 SYM.CRD. 0.1020722 0.0001321 + 13 SYM.CRD. -2.6668722 0.0002891 + 14 SYM.CRD. 0.2040126 0.0001712 + 15 SYM.CRD. 1.3910339 0.0001000 + 16 SYM.CRD. 1.4669685 -0.0001330 + 17 SYM.CRD. -1.4398023 0.0000804 + 18 SYM.CRD. 0.9410858 -0.0000717 + 19 SYM.CRD. 1.1914327 0.0002491 + 20 SYM.CRD. -1.1280593 -0.0000407 + 21 SYM.CRD. -0.8202486 0.0000208 + 22 SYM.CRD. -0.2861017 -0.0000052 + 23 SYM.CRD. -1.8333194 0.0000699 + 24 SYM.CRD. 0.4234730 0.0001982 + 25 SYM.CRD. -0.0450297 0.0004555 + 26 SYM.CRD. 0.5492833 -0.0000960 + 27 SYM.CRD. 1.3211371 0.0001876 + 28 SYM.CRD. 0.8577385 -0.0002195 + 29 SYM.CRD. -0.1959709 0.0004655 + 30 SYM.CRD. -0.8491609 -0.0003306 + 31 SYM.CRD. 0.2756884 0.0003001 + 32 SYM.CRD. -0.2209177 -0.0000174 + 33 SYM.CRD. 0.3897022 -0.0001192 + 34 SYM.CRD. 0.0674330 0.0000449 + 35 SYM.CRD. -0.6708919 -0.0001521 + 36 SYM.CRD. 0.4511450 -0.0002441 + 37 SYM.CRD. -0.1543075 0.0000595 + 38 SYM.CRD. 0.2192850 0.0000167 + 39 SYM.CRD. -0.6917223 0.0002305 + 40 SYM.CRD. 0.0417842 0.0000495 + 41 SYM.CRD. -0.3204425 -0.0001643 + 42 SYM.CRD. 0.2186120 0.0001249 + 43 SYM.CRD. -0.1214645 -0.0003704 + 44 SYM.CRD. 0.1990169 -0.0004266 + 45 SYM.CRD. 0.2240214 0.0005243 + 46 SYM.CRD. 0.2515911 0.0002633 + 47 SYM.CRD. 0.1639373 -0.0001070 + 48 SYM.CRD. 2.3381280 0.0000750 + 49 SYM.CRD. 1.5173402 -0.0005086 + 50 SYM.CRD. 0.1315424 -0.0002381 + 51 SYM.CRD. 0.5592261 -0.0004081 + 52 SYM.CRD. -0.1430213 0.0001504 + 53 SYM.CRD. 0.5062371 -0.0006351 + 54 SYM.CRD. -0.3858481 0.0003252 + 55 SYM.CRD. -1.1109271 0.0000682 + 56 SYM.CRD. 0.0535808 -0.0003858 + 57 SYM.CRD. 0.5260391 0.0001370 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0014874 RMS GRADIENT = 0.0004271 + + NSERCH: 10 E= -648.1463546343 GRAD. MAX= 0.0014874 R.M.S.= 0.0004271 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000306432 + PREDICTED ENERGY CHANGE WAS -0.0000217441 RATIO= 1.409 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.029765 + RADIUS OF STEP TAKEN= 0.02976 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004107 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0994144115 -0.2042864159 0.3006217124 + CARBON 6.0 0.7849669531 2.0770202785 -0.6112793129 + CARBON 6.0 2.8327791758 0.9436396267 0.0100443337 + CARBON 6.0 2.1721229783 2.0905036927 -0.4487179812 + CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095006 + CARBON 6.0 0.6987812030 -0.2425570806 0.1426605283 + CARBON 6.0 0.0551544691 0.9230994083 -0.3217660524 + OXYGEN 8.0 0.6550571814 -2.5261220727 0.8954327499 + OXYGEN 8.0 -1.9373631122 1.2290136343 1.6158438020 + OXYGEN 8.0 -1.3229665806 -1.5587746953 0.3320707857 + CARBON 6.0 0.0471021792 -1.5236782425 0.4917579067 + CARBON 6.0 -2.2626173994 1.0605692133 0.4468255076 + OXYGEN 8.0 -1.3260482442 0.9685717628 -0.5984418511 + HYDROGEN 1.0 -1.6476425009 -2.4439605827 0.6071609930 + HYDROGEN 1.0 2.5868524980 -1.1041112242 0.6575463753 + HYDROGEN 1.0 0.2506346453 2.9490795969 -0.9692397576 + HYDROGEN 1.0 3.9095416769 0.9453548796 0.1395741103 + HYDROGEN 1.0 2.7313317129 2.9920351512 -0.6768934239 + HYDROGEN 1.0 -3.7502839890 -0.0193183349 -0.6210991108 + HYDROGEN 1.0 -4.3711017818 1.0063743336 0.7060432703 + HYDROGEN 1.0 -3.8407994519 1.7382539895 -0.8339810770 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0481315 1.0838246 + 2 STRETCH 1 6 2.6645738 1.4100318 + 3 STRETCH 1 3 2.6320792 1.3928364 + 4 STRETCH 2 7 2.6374899 1.3956997 + 5 STRETCH 2 4 2.6394066 1.3967139 + 6 STRETCH 2 16 2.0476593 1.0835747 + 7 STRETCH 3 4 2.6471187 1.4007950 + 8 STRETCH 3 17 2.0494585 1.0845268 + 9 STRETCH 4 18 2.0506247 1.0851440 + 10 STRETCH 5 20 2.0615050 1.0909016 + 11 STRETCH 5 12 2.8297520 1.4974404 + 12 STRETCH 5 21 2.0684030 1.0945518 + 13 STRETCH 5 19 2.0673418 1.0939903 + 14 STRETCH 6 11 2.7951507 1.4791301 + 15 STRETCH 6 7 2.6649173 1.4102136 + 16 STRETCH 7 13 2.6633327 1.4093751 + 17 STRETCH 8 11 2.3431507 1.2399421 + 18 STRETCH 9 12 2.3150244 1.2250582 + 19 STRETCH 10 14 1.8560180 0.9821625 + 20 STRETCH 10 11 2.6074248 1.3797899 + 21 STRETCH 12 13 2.6578774 1.4064882 + 22 BEND 1 3 17 2.0934062 119.9433429 + 23 BEND 1 3 4 2.0883571 119.6540474 + 24 BEND 1 6 11 2.0205172 115.7671071 + 25 BEND 1 6 7 2.0576195 117.8929149 + 26 BEND 2 7 13 2.0320288 116.4266737 + 27 BEND 2 4 3 2.0927974 119.9084588 + 28 BEND 2 7 6 2.1095326 120.8673174 + 29 BEND 2 4 18 2.0890362 119.6929561 + 30 BEND 3 1 6 2.1200074 121.4674743 + 31 BEND 3 1 15 2.1131473 121.0744230 + 32 BEND 3 4 18 2.1013488 120.3984172 + 33 BEND 4 3 17 2.1014220 120.4026095 + 34 BEND 4 2 16 2.1181452 121.3607830 + 35 BEND 4 2 7 2.0980491 120.2093614 + 36 BEND 5 12 13 1.9128343 109.5973348 + 37 BEND 5 12 9 2.2273820 127.6195852 + 38 BEND 6 11 8 2.1664478 124.1283153 + 39 BEND 6 7 13 2.1395718 122.5884361 + 40 BEND 6 1 15 2.0500306 117.4581010 + 41 BEND 6 11 10 2.0177215 115.6069283 + 42 BEND 7 13 12 2.1045845 120.5838070 + 43 BEND 7 6 11 2.2050441 126.3397233 + 44 BEND 7 2 16 2.0669596 118.4280641 + 45 BEND 8 11 10 2.0989838 120.2629148 + 46 BEND 9 12 13 2.1428712 122.7774735 + 47 BEND 11 10 14 1.8952098 108.5875217 + 48 BEND 12 5 19 1.9069148 109.2581692 + 49 BEND 12 5 21 1.9292440 110.5375386 + 50 BEND 12 5 20 1.9088169 109.3671532 + 51 BEND 19 5 21 1.8883215 108.1928521 + 52 BEND 19 5 20 1.9178691 109.8858068 + 53 BEND 20 5 21 1.9125888 109.5832639 + 54 TORSION 1 6 7 13 3.0673929 175.7486690 + 55 TORSION 1 3 4 18 3.1395207 179.8812835 + 56 TORSION 1 6 7 2 -0.0029165 -0.1671045 + 57 TORSION 1 3 4 2 0.0005376 0.0308019 + 58 TORSION 1 6 11 10 -3.1382685 -179.8095383 + 59 TORSION 1 6 11 8 -0.0053002 -0.3036791 + 60 TORSION 2 7 6 11 3.1353227 179.6407586 + 61 TORSION 2 4 3 17 -3.1411389 -179.9739996 + 62 TORSION 2 7 13 12 -1.8626725 -106.7232700 + 63 TORSION 3 1 6 7 0.0001770 0.0101441 + 64 TORSION 3 4 2 16 -3.1362162 -179.6919529 + 65 TORSION 3 4 2 7 -0.0032565 -0.1865813 + 66 TORSION 3 1 6 11 -3.1384161 -179.8179983 + 67 TORSION 4 2 7 13 -3.0700401 -175.9003412 + 68 TORSION 4 3 1 15 -3.1408624 -179.9581581 + 69 TORSION 4 2 7 6 0.0044902 0.2572718 + 70 TORSION 4 3 1 6 0.0009957 0.0570510 + 71 TORSION 5 12 13 7 -3.0347813 -173.8801576 + 72 TORSION 6 11 10 14 -3.1232278 -178.9477734 + 73 TORSION 6 7 13 12 1.3472418 77.1912664 + 74 TORSION 6 7 2 16 3.1377004 179.7769910 + 75 TORSION 6 1 3 17 -3.1405135 -179.9381698 + 76 TORSION 7 6 11 10 0.0066153 0.3790260 + 77 TORSION 7 6 11 8 3.1395835 179.8848852 + 78 TORSION 7 2 4 18 3.1409273 179.9618760 + 79 TORSION 7 6 1 15 -3.1411594 -179.9751756 + 80 TORSION 7 13 12 9 0.1208008 6.9213778 + 81 TORSION 8 11 10 14 0.0266303 1.5258061 + 82 TORSION 9 12 5 19 -2.1217133 -121.5652155 + 83 TORSION 9 12 5 21 2.0853909 119.4840955 + 84 TORSION 9 12 5 20 -0.0218477 -1.2517831 + 85 TORSION 11 6 1 15 0.0034327 0.1966820 + 86 TORSION 11 6 7 13 -0.0775531 -4.4434679 + 87 TORSION 13 12 5 19 1.0347290 59.2856033 + 88 TORSION 13 12 5 21 -1.0413522 -59.6650858 + 89 TORSION 13 12 5 20 3.1345945 179.5990357 + 90 TORSION 13 7 2 16 0.0631701 3.6193779 + 91 TORSION 15 1 3 17 0.0008137 0.0466211 + 92 TORSION 16 2 4 18 0.0079675 0.4565044 + 93 TORSION 17 3 4 18 -0.0021558 -0.1235180 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7863409 * 1.3928364 * 2.4151311 * 5.8750277 + 2 CARB 2.7863409 * 0.0000000 2.4215965 * 1.3967139 * 4.6038069 + 3 CARB 1.3928364 * 2.4215965 * 0.0000000 1.4007950 * 6.4820877 + 4 CARB 2.4151311 * 1.3967139 * 1.4007950 * 0.0000000 5.9423926 + 5 CARB 5.8750277 4.6038069 6.4820877 5.9423926 0.0000000 + 6 CARB 1.4100318 * 2.4405517 * 2.4451170 * 2.8219917 * 4.5124230 + 7 CARB 2.4160637 * 1.3956997 * 2.7974487 * 2.4208480 * 3.7095677 + 8 OXYG 2.7983725 * 4.8452015 4.1911373 5.0419702 5.6170905 + 9 OXYG 4.4810413 3.6180483 5.0412585 4.6789375 2.4459461 * + 10 OXYG 3.6808042 4.3072379 4.8616871 5.1129751 3.4428486 + 11 CARB 2.4473074 * 3.8374686 3.7522929 4.2968034 4.4826019 + 12 CARB 4.5440683 3.3823851 5.1154195 4.6400092 1.4974404 * + 13 OXYG 3.7306442 2.3843674 * 4.2031801 3.6767309 2.3734707 * + 14 HYDR 4.3761332 5.2765001 5.6485894 6.0221969 3.9971295 + 15 HYDR 1.0838246 * 3.8699235 2.1617175 * 3.4060807 6.6066797 + 16 HYDR 3.8696579 1.0835747 * 3.4129543 2.1679974 * 4.4689744 + 17 HYDR 2.1503888 * 3.4069656 1.0845268 * 2.1624239 * 7.5618357 + 18 HYDR 3.4016653 2.1517187 * 2.1628914 * 1.0851440 * 6.7250145 + 19 HYDR 5.9247577 4.9963220 6.6829897 6.2893536 1.0939903 * + 20 HYDR 6.5952745 5.4283208 7.2376965 6.7322062 1.0909016 * + 21 HYDR 6.3519231 4.6434980 6.7735104 6.0355400 1.0945518 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100318 * 2.4160637 * 2.7983725 * 4.4810413 3.6808042 + 2 CARB 2.4405517 * 1.3956997 * 4.8452015 3.6180483 4.3072379 + 3 CARB 2.4451170 * 2.7974487 * 4.1911373 5.0412585 4.8616871 + 4 CARB 2.8219917 * 2.4208480 * 5.0419702 4.6789375 5.1129751 + 5 CARB 4.5124230 3.7095677 5.6170905 2.4459461 * 3.4428486 + 6 CARB 0.0000000 1.4102136 * 2.4048382 * 3.3593223 2.4198697 * + 7 CARB 1.4102136 * 0.0000000 3.7065597 2.7960761 * 2.9131459 * + 8 OXYG 2.4048382 * 3.7065597 0.0000000 4.6195973 2.2728211 * + 9 OXYG 3.3593223 2.7960761 * 4.6195973 0.0000000 3.1300671 + 10 OXYG 2.4198697 * 2.9131459 * 2.2728211 * 3.1300671 0.0000000 + 11 CARB 1.4791301 * 2.5784893 * 1.2399421 * 3.5747705 1.3797899 * + 12 CARB 3.2496979 2.4457509 * 4.6452586 1.2250582 * 2.7851526 * + 13 OXYG 2.4730548 * 1.4093751 * 4.2859451 2.3118384 * 2.6932032 * + 14 HYDR 3.2507910 3.8858096 2.3221277 * 3.8199632 0.9821625 * + 15 HYDR 2.1382694 * 3.3879390 2.4105057 * 5.1798004 3.9495998 + 16 HYDR 3.4093551 2.1358910 * 5.7981372 3.7985021 4.9487756 + 17 HYDR 3.4234671 3.8819622 4.8181058 6.0370630 5.8040385 + 18 HYDR 3.9071111 3.4012549 6.1019001 5.4919578 6.1778001 + 19 HYDR 4.5196621 3.9318079 5.2906488 3.1383002 3.0282550 + 20 HYDR 5.2517562 4.5447850 6.1462731 2.6077556 * 4.0013714 + 21 HYDR 5.0482902 4.0131407 6.4333896 3.1438889 4.3092409 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4473074 * 4.5440683 3.7306442 4.3761332 1.0838246 * + 2 CARB 3.8374686 3.3823851 2.3843674 * 5.2765001 3.8699235 + 3 CARB 3.7522929 5.1154195 4.2031801 5.6485894 2.1617175 * + 4 CARB 4.2968034 4.6400092 3.6767309 6.0221969 3.4060807 + 5 CARB 4.4826019 1.4974404 * 2.3734707 * 3.9971295 6.6066797 + 6 CARB 1.4791301 * 3.2496979 2.4730548 * 3.2507910 2.1382694 * + 7 CARB 2.5784893 * 2.4457509 * 1.4093751 * 3.8858096 3.3879390 + 8 OXYG 1.2399421 * 4.6452586 4.2859451 2.3221277 * 2.4105057 * + 9 OXYG 3.5747705 1.2250582 * 2.3118384 * 3.8199632 5.1798004 + 10 OXYG 1.3797899 * 2.7851526 * 2.6932032 * 0.9821625 * 3.9495998 + 11 CARB 0.0000000 3.4662888 3.0471934 1.9319412 * 2.5795065 * + 12 CARB 3.4662888 0.0000000 1.4064882 * 3.5616893 5.3148474 + 13 OXYG 3.0471934 1.4064882 * 0.0000000 3.6334939 4.6026420 + 14 HYDR 1.9319412 * 3.5616893 3.6334939 0.0000000 4.4416982 + 15 HYDR 2.5795065 * 5.3148474 4.6026420 4.4416982 0.0000000 + 16 HYDR 4.7097242 3.4479194 2.5584822 * 5.9307148 4.9530498 + 17 HYDR 4.5976730 6.1808758 5.2874009 6.5259783 2.4936145 * + 18 HYDR 5.3816820 5.4710906 4.5346324 7.0974827 4.3104546 + 19 HYDR 4.2334018 2.1259755 * 2.6178921 * 3.4363664 6.5552276 + 20 HYDR 5.0958425 2.1250500 * 3.3129234 4.3967965 7.2711505 + 21 HYDR 5.2453374 2.1425174 * 2.6404286 * 4.9373826 7.1845949 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696579 2.1503888 * 3.4016653 5.9247577 6.5952745 + 2 CARB 1.0835747 * 3.4069656 2.1517187 * 4.9963220 5.4283208 + 3 CARB 3.4129543 1.0845268 * 2.1628914 * 6.6829897 7.2376965 + 4 CARB 2.1679974 * 2.1624239 * 1.0851440 * 6.2893536 6.7322062 + 5 CARB 4.4689744 7.5618357 6.7250145 1.0939903 * 1.0909016 * + 6 CARB 3.4093551 3.4234671 3.9071111 4.5196621 5.2517562 + 7 CARB 2.1358910 * 3.8819622 3.4012549 3.9318079 4.5447850 + 8 OXYG 5.7981372 4.8181058 6.1019001 5.2906488 6.1462731 + 9 OXYG 3.7985021 6.0370630 5.4919578 3.1383002 2.6077556 * + 10 OXYG 4.9487756 5.8040385 6.1778001 3.0282550 4.0013714 + 11 CARB 4.7097242 4.5976730 5.3816820 4.2334018 5.0958425 + 12 CARB 3.4479194 6.1808758 5.4710906 2.1259755 * 2.1250500 * + 13 OXYG 2.5584822 * 5.2874009 4.5346324 2.6178921 * 3.3129234 + 14 HYDR 5.9307148 6.5259783 7.0974827 3.4363664 4.3967965 + 15 HYDR 4.9530498 2.4936145 * 4.3104546 6.5552276 7.2711505 + 16 HYDR 0.0000000 4.3164779 2.4982333 * 4.9939902 5.2859365 + 17 HYDR 4.3164779 0.0000000 2.4987393 * 7.7577153 8.3002209 + 18 HYDR 2.4982333 * 2.4987393 * 0.0000000 7.1472166 7.5033276 + 19 HYDR 4.9939902 7.7577153 7.1472166 0.0000000 1.7885097 * + 20 HYDR 5.2859365 8.3002209 7.5033276 1.7885097 * 0.0000000 + 21 HYDR 4.2689843 7.8513875 6.6924997 1.7727302 * 1.7856493 * + + 21 HYDR + + 1 CARB 6.3519231 + 2 CARB 4.6434980 + 3 CARB 6.7735104 + 4 CARB 6.0355400 + 5 CARB 1.0945518 * + 6 CARB 5.0482902 + 7 CARB 4.0131407 + 8 OXYG 6.4333896 + 9 OXYG 3.1438889 + 10 OXYG 4.3092409 + 11 CARB 5.2453374 + 12 CARB 2.1425174 * + 13 OXYG 2.6404286 * + 14 HYDR 4.9373826 + 15 HYDR 7.1845949 + 16 HYDR 4.2689843 + 17 HYDR 7.8513875 + 18 HYDR 6.6924997 + 19 HYDR 1.7727302 * + 20 HYDR 1.7856493 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1929.8 ( 32.2 MIN) + TOTAL WALL CLOCK TIME= 1930.0 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1929.8 ( 32.2 MIN) + TOTAL WALL CLOCK TIME= 1930.0 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445452307 -648.1445452307 0.003475134 0.001316534 0.000000000 1.000000000 25716139 596176 + 2 1 0 -648.1446480594 -0.0001028287 0.002031489 0.000620577 0.000000000 1.000000000 23926852 722711 + 3 2 0 -648.1446409444 0.0000071150 0.001241032 0.001453009 0.000000000 1.000000000 22607505 763877 + 4 3 0 -648.1446518783 -0.0000109339 0.000323852 0.000134737 0.000000000 1.000000000 22031801 780308 + 5 4 0 -648.1446520638 -0.0000001855 0.000093495 0.000050634 0.000000000 1.000000000 20006864 831115 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463422074 -0.0016901436 0.003793159 0.001162343 25716222 596195 + 7 6 0 -648.1463759356 -0.0000337282 0.001917142 0.000681218 23749033 729514 + 8 7 0 -648.1463714254 0.0000045102 0.001096707 0.001236596 22354170 771224 + 9 8 0 -648.1463790613 -0.0000076359 0.000278662 0.000118632 21662230 789688 + 10 9 0 -648.1463792533 -0.0000001920 0.000057110 0.000037714 19922638 834293 + 11 10 0 -648.1463792749 -0.0000000216 0.000032224 0.000023506 18793954 860448 + 12 11 0 -648.1463792777 -0.0000000028 0.000011736 0.000011486 17296664 894145 + 13 12 0 -648.1463792784 -0.0000000007 0.000003468 0.000003461 15792380 927326 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.1 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1463792784 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3225430754 + TOTAL ELECTRON NUMBER = 93.9998925751 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.79 TOTAL CPU TIME = 2071.6 ( 34.5 MIN) + TOTAL WALL CLOCK TIME= 2071.8 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2071.8 ( 34.5 MIN) + TOTAL WALL CLOCK TIME= 2072.0 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.78 TOTAL CPU TIME = 2105.6 ( 35.1 MIN) + TOTAL WALL CLOCK TIME= 2105.8 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 2108.9 ( 35.1 MIN) + TOTAL WALL CLOCK TIME= 2109.0 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 11 ENERGY= -648.1463793 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000168 0.0000409 -0.0000956 + 2 CARBON 6.0 -0.0002153 0.0000205 0.0005574 + 3 CARBON 6.0 -0.0000557 0.0002406 -0.0000607 + 4 CARBON 6.0 0.0002829 -0.0002113 -0.0000065 + 5 CARBON 6.0 0.0008214 0.0000977 -0.0018614 + 6 CARBON 6.0 -0.0000839 -0.0006873 -0.0007130 + 7 CARBON 6.0 -0.0004183 0.0008366 0.0000268 + 8 OXYGEN 8.0 -0.0001381 0.0000678 -0.0003202 + 9 OXYGEN 8.0 -0.0000478 -0.0001031 -0.0001147 + 10 OXYGEN 8.0 0.0003165 0.0000658 0.0000679 + 11 CARBON 6.0 -0.0002252 0.0001821 0.0009664 + 12 CARBON 6.0 0.0001077 0.0004486 0.0002713 + 13 OXYGEN 8.0 0.0002633 -0.0010039 -0.0002683 + 14 HYDROGEN 1.0 0.0000275 0.0000571 -0.0000054 + 15 HYDROGEN 1.0 -0.0000317 -0.0000741 -0.0000461 + 16 HYDROGEN 1.0 -0.0000088 0.0000142 0.0000369 + 17 HYDROGEN 1.0 0.0000034 -0.0000894 -0.0000109 + 18 HYDROGEN 1.0 -0.0000657 0.0000407 -0.0000045 + 19 HYDROGEN 1.0 -0.0002311 -0.0003093 0.0007671 + 20 HYDROGEN 1.0 -0.0000371 -0.0000651 0.0001262 + 21 HYDROGEN 1.0 -0.0002808 0.0004308 0.0006874 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0718630 -0.0000902 + 2 SYM.CRD. 0.4414397 -0.0000903 + 3 SYM.CRD. 0.3202831 -0.0002523 + 4 SYM.CRD. -0.0039970 -0.0000390 + 5 SYM.CRD. 2.2401097 -0.0002237 + 6 SYM.CRD. -1.3372610 -0.0002374 + 7 SYM.CRD. 2.8358308 -0.0007670 + 8 SYM.CRD. 1.1085204 0.0000876 + 9 SYM.CRD. 1.4582912 -0.0001562 + 10 SYM.CRD. 0.8668554 -0.0003374 + 11 SYM.CRD. 0.1722181 -0.0002121 + 12 SYM.CRD. -0.4244720 0.0002347 + 13 SYM.CRD. -2.8861226 0.0000815 + 14 SYM.CRD. 0.1671017 0.0000371 + 15 SYM.CRD. 1.4382934 -0.0000801 + 16 SYM.CRD. 1.5745606 -0.0000425 + 17 SYM.CRD. -0.4086760 0.0001090 + 18 SYM.CRD. -0.2015113 0.0001052 + 19 SYM.CRD. 0.6984674 0.0002127 + 20 SYM.CRD. -1.7087950 0.0000721 + 21 SYM.CRD. -0.9971885 0.0001148 + 22 SYM.CRD. -0.0881666 -0.0000036 + 23 SYM.CRD. -2.0890504 0.0001599 + 24 SYM.CRD. 0.1255074 0.0001691 + 25 SYM.CRD. -0.1514915 0.0006135 + 26 SYM.CRD. 0.5167237 -0.0000843 + 27 SYM.CRD. -0.1539375 0.0001013 + 28 SYM.CRD. 0.8259530 -0.0001710 + 29 SYM.CRD. -0.1586239 0.0004149 + 30 SYM.CRD. -1.2740403 -0.0002256 + 31 SYM.CRD. -0.0223584 0.0001827 + 32 SYM.CRD. -0.3794858 -0.0001586 + 33 SYM.CRD. 0.4942539 -0.0000883 + 34 SYM.CRD. 0.0299847 -0.0002478 + 35 SYM.CRD. -0.5967129 0.0000727 + 36 SYM.CRD. 0.4775933 -0.0001251 + 37 SYM.CRD. -0.1135195 -0.0000485 + 38 SYM.CRD. 0.1471697 -0.0002498 + 39 SYM.CRD. -0.2832834 0.0001832 + 40 SYM.CRD. 0.1356793 0.0001329 + 41 SYM.CRD. -0.3536527 -0.0002315 + 42 SYM.CRD. 0.5657751 0.0000622 + 43 SYM.CRD. -0.1990549 -0.0000821 + 44 SYM.CRD. 0.0803393 0.0000111 + 45 SYM.CRD. -0.0075291 0.0000594 + 46 SYM.CRD. 0.1608864 -0.0001939 + 47 SYM.CRD. 0.0880070 0.0000415 + 48 SYM.CRD. 1.2725851 0.0001713 + 49 SYM.CRD. 0.9153354 -0.0002497 + 50 SYM.CRD. 0.4135598 -0.0002315 + 51 SYM.CRD. 1.2571776 -0.0005440 + 52 SYM.CRD. -0.0309341 0.0002712 + 53 SYM.CRD. 0.2348316 -0.0009067 + 54 SYM.CRD. -0.2794334 0.0001876 + 55 SYM.CRD. -1.3198039 0.0000623 + 56 SYM.CRD. 0.4947085 -0.0003720 + 57 SYM.CRD. 0.6499324 0.0001886 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0018815 RMS GRADIENT = 0.0004156 + + NSERCH: 11 E= -648.1463792784 GRAD. MAX= 0.0018815 R.M.S.= 0.0004156 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000246441 + PREDICTED ENERGY CHANGE WAS -0.0000168636 RATIO= 1.461 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.035998 + RADIUS OF STEP TAKEN= 0.03600 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006017 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0983361439 -0.2027956197 0.3058201686 + CARBON 6.0 0.7894921165 2.0766943627 -0.6176922922 + CARBON 6.0 2.8340317685 0.9420143233 0.0116128221 + CARBON 6.0 2.1759853368 2.0880674156 -0.4537095863 + CARBON 6.0 -3.6463398265 0.9289019573 -0.1058669867 + CARBON 6.0 0.6973560924 -0.2396042785 0.1450177988 + CARBON 6.0 0.0558308100 0.9258856529 -0.3227429017 + OXYGEN 8.0 0.6503318162 -2.5239482275 0.8955091422 + OXYGEN 8.0 -1.9373967297 1.2259949174 1.6187979802 + OXYGEN 8.0 -1.3254637556 -1.5548294313 0.3267576592 + CARBON 6.0 0.0443846084 -1.5202582816 0.4913649716 + CARBON 6.0 -2.2620953830 1.0567149564 0.4496087249 + OXYGEN 8.0 -1.3249125815 0.9763414166 -0.5970088135 + HYDROGEN 1.0 -1.6512716287 -2.4393936769 0.6025447471 + HYDROGEN 1.0 2.5803065442 -1.1043793970 0.6659546772 + HYDROGEN 1.0 0.2550902413 2.9476230394 -0.9784737970 + HYDROGEN 1.0 3.9107347486 0.9427277684 0.1417681754 + HYDROGEN 1.0 2.7370325025 2.9876865053 -0.6849556419 + HYDROGEN 1.0 -3.7408179742 -0.0316003175 -0.6210045476 + HYDROGEN 1.0 -4.3707612742 0.9872797775 0.7076187418 + HYDROGEN 1.0 -3.8439874264 1.7249105757 -0.8308093209 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0482796 1.0839030 + 2 STRETCH 1 6 2.6657580 1.4106585 + 3 STRETCH 1 3 2.6309953 1.3922628 + 4 STRETCH 2 7 2.6385980 1.3962861 + 5 STRETCH 2 4 2.6384413 1.3962031 + 6 STRETCH 2 16 2.0477737 1.0836353 + 7 STRETCH 3 4 2.6476320 1.4010666 + 8 STRETCH 3 17 2.0494862 1.0845415 + 9 STRETCH 4 18 2.0506472 1.0851558 + 10 STRETCH 5 20 2.0614073 1.0908499 + 11 STRETCH 5 12 2.8289281 1.4970044 + 12 STRETCH 5 21 2.0685688 1.0946395 + 13 STRETCH 5 19 2.0673788 1.0940098 + 14 STRETCH 6 11 2.7942414 1.4786490 + 15 STRETCH 6 7 2.6649301 1.4102204 + 16 STRETCH 7 13 2.6619122 1.4086234 + 17 STRETCH 8 11 2.3434873 1.2401202 + 18 STRETCH 9 12 2.3152718 1.2251891 + 19 STRETCH 10 14 1.8560373 0.9821727 + 20 STRETCH 10 11 2.6080788 1.3801360 + 21 STRETCH 12 13 2.6592009 1.4071886 + 22 BEND 1 3 17 2.0941400 119.9853828 + 23 BEND 1 3 4 2.0881705 119.6433563 + 24 BEND 1 6 11 2.0202452 115.7515234 + 25 BEND 1 6 7 2.0578625 117.9068385 + 26 BEND 2 7 13 2.0312861 116.3841207 + 27 BEND 2 4 3 2.0929559 119.9175390 + 28 BEND 2 7 6 2.1085414 120.8105236 + 29 BEND 2 4 18 2.0888026 119.6795727 + 30 BEND 3 1 6 2.1201771 121.4771995 + 31 BEND 3 1 15 2.1167106 121.2785853 + 32 BEND 3 4 18 2.1014212 120.4025658 + 33 BEND 4 3 17 2.1008739 120.3712063 + 34 BEND 4 2 16 2.1203225 121.4855286 + 35 BEND 4 2 7 2.0986582 120.2442574 + 36 BEND 5 12 13 1.9123746 109.5709955 + 37 BEND 5 12 9 2.2280585 127.6583471 + 38 BEND 6 11 8 2.1670357 124.1619972 + 39 BEND 6 7 13 2.1413440 122.6899719 + 40 BEND 6 1 15 2.0462943 117.2440293 + 41 BEND 6 11 10 2.0175795 115.5987892 + 42 BEND 7 13 12 2.1060347 120.6669000 + 43 BEND 7 6 11 2.2050776 126.3416379 + 44 BEND 7 2 16 2.0641905 118.2694009 + 45 BEND 8 11 10 2.0985255 120.2366562 + 46 BEND 9 12 13 2.1426114 122.7625887 + 47 BEND 11 10 14 1.8947518 108.5612809 + 48 BEND 12 5 19 1.9066074 109.2405586 + 49 BEND 12 5 21 1.9290204 110.5247253 + 50 BEND 12 5 20 1.9100537 109.4380169 + 51 BEND 19 5 21 1.8870526 108.1201480 + 52 BEND 19 5 20 1.9185428 109.9244072 + 53 BEND 20 5 21 1.9124563 109.5756731 + 54 TORSION 1 6 7 13 3.0724904 176.0407338 + 55 TORSION 1 3 4 18 3.1395391 179.8823413 + 56 TORSION 1 6 7 2 0.0015466 0.0886148 + 57 TORSION 1 3 4 2 0.0015636 0.0895852 + 58 TORSION 1 6 11 10 -3.1363657 -179.7005165 + 59 TORSION 1 6 11 8 -0.0049391 -0.2829904 + 60 TORSION 2 7 6 11 -3.1401370 -179.9165962 + 61 TORSION 2 4 3 17 -3.1415122 -179.9953913 + 62 TORSION 2 7 13 12 -1.8784205 -107.6255660 + 63 TORSION 3 1 6 7 -0.0027594 -0.1581028 + 64 TORSION 3 4 2 16 -3.1385248 -179.8242251 + 65 TORSION 3 4 2 7 -0.0027573 -0.1579821 + 66 TORSION 3 1 6 11 3.1389146 179.8465575 + 67 TORSION 4 2 7 13 -3.0740527 -176.1302449 + 68 TORSION 4 3 1 15 3.1400119 179.9094283 + 69 TORSION 4 2 7 6 0.0011744 0.0672859 + 70 TORSION 4 3 1 6 0.0012326 0.0706243 + 71 TORSION 5 12 13 7 -3.0224743 -173.1750201 + 72 TORSION 6 11 10 14 -3.1209214 -178.8156264 + 73 TORSION 6 7 13 12 1.3309009 76.2550064 + 74 TORSION 6 7 2 16 3.1371268 179.7441239 + 75 TORSION 6 1 3 17 -3.1388827 -179.8447314 + 76 TORSION 7 6 11 10 0.0053162 0.3045964 + 77 TORSION 7 6 11 8 3.1367428 179.7221224 + 78 TORSION 7 2 4 18 -3.1407592 -179.9522451 + 79 TORSION 7 6 1 15 3.1415377 179.9968540 + 80 TORSION 7 13 12 9 0.1358935 7.7861256 + 81 TORSION 8 11 10 14 0.0304078 1.7422389 + 82 TORSION 9 12 5 19 -2.1231985 -121.6503120 + 83 TORSION 9 12 5 21 2.0857895 119.5069366 + 84 TORSION 9 12 5 20 -0.0219413 -1.2571435 + 85 TORSION 11 6 1 15 0.0000264 0.0015143 + 86 TORSION 11 6 7 13 -0.0691932 -3.9644772 + 87 TORSION 13 12 5 19 1.0362131 59.3706358 + 88 TORSION 13 12 5 21 -1.0379842 -59.4721156 + 89 TORSION 13 12 5 20 3.1374703 179.7638043 + 90 TORSION 13 7 2 16 0.0618997 3.5465932 + 91 TORSION 15 1 3 17 -0.0001035 -0.0059274 + 92 TORSION 16 2 4 18 0.0066586 0.3815119 + 93 TORSION 17 3 4 18 -0.0035367 -0.2026352 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7860407 * 1.3922628 * 2.4147398 * 5.8695424 + 2 CARB 2.7860407 * 0.0000000 2.4215008 * 1.3962031 * 4.6104227 + 3 CARB 1.3922628 * 2.4215008 * 0.0000000 1.4010666 * 6.4814496 + 4 CARB 2.4147398 * 1.3962031 * 1.4010666 * 0.0000000 5.9467747 + 5 CARB 5.8695424 4.6104227 6.4814496 5.9467747 0.0000000 + 6 CARB 1.4106585 * 2.4403801 * 2.4452817 * 2.8218566 * 4.5051131 + 7 CARB 2.4167832 * 1.3962861 * 2.7982949 * 2.4213372 * 3.7085188 + 8 OXYG 2.7986066 * 4.8451064 4.1907893 5.0416960 5.6023491 + 9 OXYG 4.4780010 3.6278783 5.0428384 4.6859757 2.4460621 * + 10 OXYG 3.6811465 4.3073181 4.8615788 5.1127265 3.4267406 + 11 CARB 2.4472130 * 3.8370902 3.7516769 4.2961497 4.4695099 + 12 CARB 4.5409696 3.3899374 5.1162006 4.6450223 1.4970044 * + 13 OXYG 3.7315005 2.3836761 * 4.2033816 3.6759700 2.3732879 * + 14 HYDR 4.3760684 5.2764910 5.6481030 6.0217500 3.9783866 + 15 HYDR 1.0839030 * 3.8696248 2.1633925 * 3.4071748 6.5955339 + 16 HYDR 3.8693803 1.0836353 * 3.4137483 2.1688825 * 4.4785973 + 17 HYDR 2.1503315 * 3.4065842 1.0845415 * 2.1623488 * 7.5611435 + 18 HYDR 3.4012859 2.1511264 * 2.1631900 * 1.0851558 * 6.7321155 + 19 HYDR 5.9147301 4.9968617 6.6765844 6.2872522 1.0940098 * + 20 HYDR 6.5899122 5.4379673 7.2384747 6.7394590 1.0908499 * + 21 HYDR 6.3497391 4.6516990 6.7763222 6.0426947 1.0946395 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4106585 * 2.4167832 * 2.7986066 * 4.4780010 3.6811465 + 2 CARB 2.4403801 * 1.3962861 * 4.8451064 3.6278783 4.3073181 + 3 CARB 2.4452817 * 2.7982949 * 4.1907893 5.0428384 4.8615788 + 4 CARB 2.8218566 * 2.4213372 * 5.0416960 4.6859757 5.1127265 + 5 CARB 4.5051131 3.7085188 5.6023491 2.4460621 * 3.4267406 + 6 CARB 0.0000000 1.4102204 * 2.4049274 * 3.3558801 2.4196377 * + 7 CARB 1.4102204 * 0.0000000 3.7066054 2.7986787 * 2.9126917 * + 8 OXYG 2.4049274 * 3.7066054 0.0000000 4.6131941 2.2729799 * + 9 OXYG 3.3558801 2.7986787 * 4.6131941 0.0000000 3.1267898 + 10 OXYG 2.4196377 * 2.9126917 * 2.2729799 * 3.1267898 0.0000000 + 11 CARB 1.4786490 * 2.5780851 * 1.2401202 * 3.5693794 1.3801360 * + 12 CARB 3.2452384 2.4467172 * 4.6370474 1.2251891 * 2.7771452 * + 13 OXYG 2.4736002 * 1.4086234 * 4.2873334 2.3124151 * 2.6944704 * + 14 HYDR 3.2503010 3.8852878 2.3217140 * 3.8144084 0.9821727 * + 15 HYDR 2.1365190 * 3.3871045 2.4067973 * 5.1718660 3.9462642 + 16 HYDR 3.4082621 2.1347387 * 5.7970786 3.8100949 4.9471061 + 17 HYDR 3.4239921 3.8828261 4.8183187 6.0384186 5.8042905 + 18 HYDR 3.9069863 3.4016266 6.1016642 5.5010114 6.1775311 + 19 HYDR 4.5085968 3.9268666 5.2719833 3.1385649 3.0087233 + 20 HYDR 5.2447667 4.5453418 6.1298777 2.6093094 * 3.9851238 + 21 HYDR 5.0433479 4.0131228 6.4212057 3.1439753 4.2941376 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4472130 * 4.5409696 3.7315005 4.3760684 1.0839030 * + 2 CARB 3.8370902 3.3899374 2.3836761 * 5.2764910 3.8696248 + 3 CARB 3.7516769 5.1162006 4.2033816 5.6481030 2.1633925 * + 4 CARB 4.2961497 4.6450223 3.6759700 6.0217500 3.4071748 + 5 CARB 4.4695099 1.4970044 * 2.3732879 * 3.9783866 6.5955339 + 6 CARB 1.4786490 * 3.2452384 2.4736002 * 3.2503010 2.1365190 * + 7 CARB 2.5780851 * 2.4467172 * 1.4086234 * 3.8852878 3.3871045 + 8 OXYG 1.2401202 * 4.6370474 4.2873334 2.3217140 * 2.4067973 * + 9 OXYG 3.5693794 1.2251891 * 2.3124151 * 3.8144084 5.1718660 + 10 OXYG 1.3801360 * 2.7771452 * 2.6944704 * 0.9821727 * 3.9462642 + 11 CARB 0.0000000 3.4586680 3.0483672 1.9319474 * 2.5757207 * + 12 CARB 3.4586680 0.0000000 1.4071886 * 3.5523613 5.3071641 + 13 OXYG 3.0483672 1.4071886 * 0.0000000 3.6349257 4.6016532 + 14 HYDR 1.9319474 * 3.5523613 3.6349257 0.0000000 4.4376275 + 15 HYDR 2.5757207 * 5.3071641 4.6016532 4.4376275 0.0000000 + 16 HYDR 4.7081617 3.4570474 2.5549708 * 5.9290627 4.9527265 + 17 HYDR 4.5975191 6.1815525 5.2876199 6.5258697 2.4970900 * + 18 HYDR 5.3810454 5.4778798 4.5335021 7.0970465 4.3121369 + 19 HYDR 4.2167792 2.1253855 * 2.6178467 * 3.4147834 6.5393986 + 20 HYDR 5.0821281 2.1255263 * 3.3135128 4.3759291 7.2590714 + 21 HYDR 5.2343770 2.1420407 * 2.6383246 * 4.9197496 7.1775161 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8693803 2.1503315 * 3.4012859 5.9147301 6.5899122 + 2 CARB 1.0836353 * 3.4065842 2.1511264 * 4.9968617 5.4379673 + 3 CARB 3.4137483 1.0845415 * 2.1631900 * 6.6765844 7.2384747 + 4 CARB 2.1688825 * 2.1623488 * 1.0851558 * 6.2872522 6.7394590 + 5 CARB 4.4785973 7.5611435 6.7321155 1.0940098 * 1.0908499 * + 6 CARB 3.4082621 3.4239921 3.9069863 4.5085968 5.2447667 + 7 CARB 2.1347387 * 3.8828261 3.4016266 3.9268666 4.5453418 + 8 OXYG 5.7970786 4.8183187 6.1016642 5.2719833 6.1298777 + 9 OXYG 3.8100949 6.0384186 5.5010114 3.1385649 2.6093094 * + 10 OXYG 4.9471061 5.8042905 6.1775311 3.0087233 3.9851238 + 11 CARB 4.7081617 4.5975191 5.3810454 4.2167792 5.0821281 + 12 CARB 3.4570474 6.1815525 5.4778798 2.1253855 * 2.1255263 * + 13 OXYG 2.5549708 * 5.2876199 4.5335021 2.6178467 * 3.3135128 + 14 HYDR 5.9290627 6.5258697 7.0970465 3.4147834 4.3759291 + 15 HYDR 4.9527265 2.4970900 * 4.3121369 6.5393986 7.2590714 + 16 HYDR 0.0000000 4.3172079 2.4995590 * 4.9970830 5.2994675 + 17 HYDR 4.3172079 0.0000000 2.4985807 * 7.7509610 8.3009245 + 18 HYDR 2.4995590 * 2.4985807 * 0.0000000 7.1472183 7.5140949 + 19 HYDR 4.9970830 7.7509610 7.1472183 0.0000000 1.7889061 * + 20 HYDR 5.2994675 8.3009245 7.5140949 1.7889061 * 0.0000000 + 21 HYDR 4.2801014 7.8545167 6.7026636 1.7720024 * 1.7855954 * + + 21 HYDR + + 1 CARB 6.3497391 + 2 CARB 4.6516990 + 3 CARB 6.7763222 + 4 CARB 6.0426947 + 5 CARB 1.0946395 * + 6 CARB 5.0433479 + 7 CARB 4.0131228 + 8 OXYG 6.4212057 + 9 OXYG 3.1439753 + 10 OXYG 4.2941376 + 11 CARB 5.2343770 + 12 CARB 2.1420407 * + 13 OXYG 2.6383246 * + 14 HYDR 4.9197496 + 15 HYDR 7.1775161 + 16 HYDR 4.2801014 + 17 HYDR 7.8545167 + 18 HYDR 6.7026636 + 19 HYDR 1.7720024 * + 20 HYDR 1.7855954 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2108.9 ( 35.1 MIN) + TOTAL WALL CLOCK TIME= 2109.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2108.9 ( 35.1 MIN) + TOTAL WALL CLOCK TIME= 2109.1 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445816548 -648.1445816548 0.003455009 0.001637785 0.000000000 1.000000000 25729169 595776 + 2 1 0 -648.1447179732 -0.0001363184 0.002294057 0.000650683 0.000000000 1.000000000 23993835 720599 + 3 2 0 -648.1447091668 0.0000088064 0.001358459 0.001581771 0.000000000 1.000000000 22719352 760469 + 4 3 0 -648.1447227169 -0.0000135501 0.000371211 0.000159712 0.000000000 1.000000000 22180774 776342 + 5 4 0 -648.1447229469 -0.0000002300 0.000099596 0.000052510 0.000000000 1.000000000 20137755 827705 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463676880 -0.0016447411 0.003813654 0.001174442 25729116 595800 + 7 6 0 -648.1464007949 -0.0000331069 0.001939759 0.000683068 23752972 729504 + 8 7 0 -648.1463963274 0.0000044675 0.001102913 0.001221638 22369011 770729 + 9 8 0 -648.1464040326 -0.0000077052 0.000284425 0.000120687 21678007 789168 + 10 9 0 -648.1464042352 -0.0000002026 0.000056337 0.000036755 19954595 833535 + 11 10 0 -648.1464042560 -0.0000000208 0.000032787 0.000023920 18805704 860055 + 12 11 0 -648.1464042589 -0.0000000029 0.000011783 0.000011453 17342592 893099 + 13 12 0 -648.1464042597 -0.0000000008 0.000003475 0.000003441 15808943 926978 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464042597 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3223661793 + TOTAL ELECTRON NUMBER = 93.9999407687 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.90 TOTAL CPU TIME = 2250.8 ( 37.5 MIN) + TOTAL WALL CLOCK TIME= 2251.0 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 2251.0 ( 37.5 MIN) + TOTAL WALL CLOCK TIME= 2251.2 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 2284.8 ( 38.1 MIN) + TOTAL WALL CLOCK TIME= 2285.0 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 2288.1 ( 38.1 MIN) + TOTAL WALL CLOCK TIME= 2288.3 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 12 ENERGY= -648.1464043 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0008305 0.0006172 0.0000399 + 2 CARBON 6.0 0.0005440 0.0002151 0.0003108 + 3 CARBON 6.0 -0.0002778 0.0000021 0.0000034 + 4 CARBON 6.0 0.0000992 -0.0002431 0.0000012 + 5 CARBON 6.0 0.0009719 0.0000780 -0.0015718 + 6 CARBON 6.0 -0.0003079 -0.0009160 -0.0006282 + 7 CARBON 6.0 -0.0010030 0.0005263 -0.0000287 + 8 OXYGEN 8.0 -0.0000169 -0.0001628 -0.0003125 + 9 OXYGEN 8.0 0.0000440 0.0001193 0.0002052 + 10 OXYGEN 8.0 0.0002015 0.0000893 -0.0000763 + 11 CARBON 6.0 -0.0001620 0.0004805 0.0008178 + 12 CARBON 6.0 -0.0002565 0.0000637 0.0000643 + 13 OXYGEN 8.0 0.0006103 -0.0006435 -0.0002651 + 14 HYDROGEN 1.0 0.0000439 0.0000713 0.0000846 + 15 HYDROGEN 1.0 -0.0003927 -0.0002996 -0.0000236 + 16 HYDROGEN 1.0 -0.0002480 -0.0000854 0.0000632 + 17 HYDROGEN 1.0 0.0000216 -0.0000600 -0.0000818 + 18 HYDROGEN 1.0 -0.0001067 0.0000802 0.0000253 + 19 HYDROGEN 1.0 -0.0002174 -0.0002839 0.0006681 + 20 HYDROGEN 1.0 -0.0000761 -0.0000419 0.0000809 + 21 HYDROGEN 1.0 -0.0003019 0.0003933 0.0006233 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8944818 -0.0002319 + 2 SYM.CRD. 0.9068454 -0.0000464 + 3 SYM.CRD. -0.0643389 -0.0001755 + 4 SYM.CRD. -0.7870319 0.0001467 + 5 SYM.CRD. 1.6701364 -0.0001959 + 6 SYM.CRD. -2.5583152 0.0000013 + 7 SYM.CRD. 1.1752006 -0.0006808 + 8 SYM.CRD. 1.1713714 0.0000610 + 9 SYM.CRD. 1.5256476 -0.0001823 + 10 SYM.CRD. 0.8612300 -0.0003040 + 11 SYM.CRD. 0.1261032 -0.0001255 + 12 SYM.CRD. -0.3462752 0.0001615 + 13 SYM.CRD. -2.7890675 -0.0002014 + 14 SYM.CRD. 0.1966239 -0.0001260 + 15 SYM.CRD. 1.5087133 -0.0002188 + 16 SYM.CRD. 1.7454006 0.0000495 + 17 SYM.CRD. 0.9503320 0.0000215 + 18 SYM.CRD. -0.9754984 0.0000945 + 19 SYM.CRD. 0.4810689 0.0000535 + 20 SYM.CRD. -1.8307803 -0.0000465 + 21 SYM.CRD. -0.9566467 0.0000869 + 22 SYM.CRD. 0.3689631 0.0001100 + 23 SYM.CRD. -2.2127051 0.0001106 + 24 SYM.CRD. 0.1520019 0.0001576 + 25 SYM.CRD. -0.1404163 0.0005896 + 26 SYM.CRD. 0.5238359 -0.0000413 + 27 SYM.CRD. -0.0823709 0.0002326 + 28 SYM.CRD. 0.9038094 -0.0000218 + 29 SYM.CRD. 0.2598568 0.0001562 + 30 SYM.CRD. -1.9983181 -0.0001520 + 31 SYM.CRD. 0.8272070 0.0003376 + 32 SYM.CRD. 0.0167419 -0.0000639 + 33 SYM.CRD. 0.3380056 -0.0001357 + 34 SYM.CRD. 0.1328728 -0.0003443 + 35 SYM.CRD. -0.6829969 0.0001231 + 36 SYM.CRD. 0.4857447 -0.0000431 + 37 SYM.CRD. -0.0738203 0.0000052 + 38 SYM.CRD. 0.2808296 -0.0003964 + 39 SYM.CRD. -1.3500710 0.0002315 + 40 SYM.CRD. -0.3071690 0.0001806 + 41 SYM.CRD. -0.5533403 -0.0001382 + 42 SYM.CRD. 1.2372396 0.0000404 + 43 SYM.CRD. -0.1439122 0.0002732 + 44 SYM.CRD. 0.1300361 0.0003383 + 45 SYM.CRD. -0.0268553 -0.0004843 + 46 SYM.CRD. 0.2453063 -0.0005557 + 47 SYM.CRD. 0.1022058 0.0001398 + 48 SYM.CRD. 0.9860348 0.0001904 + 49 SYM.CRD. 0.6980448 0.0000402 + 50 SYM.CRD. -0.5784266 -0.0001499 + 51 SYM.CRD. -1.1211710 -0.0005199 + 52 SYM.CRD. -0.1359472 0.0002881 + 53 SYM.CRD. 0.7387956 -0.0007722 + 54 SYM.CRD. -0.2297114 0.0000346 + 55 SYM.CRD. -0.4124917 0.0000536 + 56 SYM.CRD. 0.7175519 -0.0003199 + 57 SYM.CRD. 0.3135496 0.0002180 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0015941 RMS GRADIENT = 0.0004261 + + NSERCH: 12 E= -648.1464042597 GRAD. MAX= 0.0015941 R.M.S.= 0.0004261 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000249813 + PREDICTED ENERGY CHANGE WAS -0.0000172767 RATIO= 1.446 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.036469 + RADIUS OF STEP TAKEN= 0.03647 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005588 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0969401145 -0.2011744990 0.3118845178 + CARBON 6.0 0.7933784538 2.0759683031 -0.6248871972 + CARBON 6.0 2.8347825045 0.9408704948 0.0138874242 + CARBON 6.0 2.1792895877 2.0856506992 -0.4590043994 + CARBON 6.0 -3.6450173577 0.9181352894 -0.1022318762 + CARBON 6.0 0.6960128074 -0.2367661341 0.1476663843 + CARBON 6.0 0.0566281340 0.9281948863 -0.3238101784 + OXYGEN 8.0 0.6463954963 -2.5216828330 0.8967493494 + OXYGEN 8.0 -1.9367181084 1.2239055313 1.6215869374 + OXYGEN 8.0 -1.3274819683 -1.5532838008 0.3191075462 + CARBON 6.0 0.0419991989 -1.5178021024 0.4904019770 + CARBON 6.0 -2.2615372703 1.0539525087 0.4528465668 + OXYGEN 8.0 -1.3244456677 0.9837547148 -0.5952854270 + HYDROGEN 1.0 -1.6539948605 -2.4376937883 0.5948907904 + HYDROGEN 1.0 2.5758660536 -1.1029156611 0.6756432910 + HYDROGEN 1.0 0.2599505117 2.9460243728 -0.9892154912 + HYDROGEN 1.0 3.9113308089 0.9411272337 0.1453151447 + HYDROGEN 1.0 2.7426101735 2.9829976588 -0.6935507634 + HYDROGEN 1.0 -3.7316500498 -0.0410263399 -0.6214133573 + HYDROGEN 1.0 -4.3713074962 0.9710262479 0.7096442613 + HYDROGEN 1.0 -3.8455792884 1.7126285795 -0.8283299210 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0482639 1.0838947 + 2 STRETCH 1 6 2.6663436 1.4109683 + 3 STRETCH 1 3 2.6303740 1.3919341 + 4 STRETCH 2 7 2.6394218 1.3967220 + 5 STRETCH 2 4 2.6377492 1.3958369 + 6 STRETCH 2 16 2.0477848 1.0836411 + 7 STRETCH 3 4 2.6481928 1.4013634 + 8 STRETCH 3 17 2.0494856 1.0845412 + 9 STRETCH 4 18 2.0506563 1.0851607 + 10 STRETCH 5 20 2.0609606 1.0906134 + 11 STRETCH 5 12 2.8286462 1.4968552 + 12 STRETCH 5 21 2.0689376 1.0948347 + 13 STRETCH 5 19 2.0675413 1.0940958 + 14 STRETCH 6 11 2.7941467 1.4785989 + 15 STRETCH 6 7 2.6646055 1.4100486 + 16 STRETCH 7 13 2.6618657 1.4085988 + 17 STRETCH 8 11 2.3437094 1.2402377 + 18 STRETCH 9 12 2.3146988 1.2248859 + 19 STRETCH 10 14 1.8562151 0.9822668 + 20 STRETCH 10 11 2.6089715 1.3806083 + 21 STRETCH 12 13 2.6601873 1.4077106 + 22 BEND 1 3 17 2.0948895 120.0283242 + 23 BEND 1 3 4 2.0881066 119.6396929 + 24 BEND 1 6 11 2.0197781 115.7247611 + 25 BEND 1 6 7 2.0581592 117.9238338 + 26 BEND 2 7 13 2.0299846 116.3095513 + 27 BEND 2 4 3 2.0930839 119.9248747 + 28 BEND 2 7 6 2.1080944 120.7849120 + 29 BEND 2 4 18 2.0891733 119.7008145 + 30 BEND 3 1 6 2.1200975 121.4726388 + 31 BEND 3 1 15 2.1179011 121.3467928 + 32 BEND 3 4 18 2.1009188 120.3737789 + 33 BEND 4 3 17 2.1001856 120.3317734 + 34 BEND 4 2 16 2.1213282 121.5431556 + 35 BEND 4 2 7 2.0988086 120.2528731 + 36 BEND 5 12 13 1.9120120 109.5502168 + 37 BEND 5 12 9 2.2287753 127.6994180 + 38 BEND 6 11 8 2.1671961 124.1711894 + 39 BEND 6 7 13 2.1431564 122.7938141 + 40 BEND 6 1 15 2.0451753 117.1799156 + 41 BEND 6 11 10 2.0177955 115.6111679 + 42 BEND 7 13 12 2.1073138 120.7401890 + 43 BEND 7 6 11 2.2052417 126.3510427 + 44 BEND 7 2 16 2.0630451 118.2037757 + 45 BEND 8 11 10 2.0981444 120.2148188 + 46 BEND 9 12 13 2.1422159 122.7399289 + 47 BEND 11 10 14 1.8944510 108.5440440 + 48 BEND 12 5 19 1.9057223 109.1898427 + 49 BEND 12 5 21 1.9277329 110.4509588 + 50 BEND 12 5 20 1.9124570 109.5757119 + 51 BEND 19 5 21 1.8827955 107.8762373 + 52 BEND 19 5 20 1.9209424 110.0618902 + 53 BEND 20 5 21 1.9140109 109.6647494 + 54 TORSION 1 6 7 13 3.0786246 176.3921939 + 55 TORSION 1 3 4 18 3.1399342 179.9049754 + 56 TORSION 1 6 7 2 0.0066047 0.3784195 + 57 TORSION 1 3 4 2 0.0029856 0.1710595 + 58 TORSION 1 6 11 10 -3.1332721 -179.5232662 + 59 TORSION 1 6 11 8 -0.0023644 -0.1354720 + 60 TORSION 2 7 6 11 -3.1309861 -179.3922916 + 61 TORSION 2 4 3 17 -3.1415121 -179.9953826 + 62 TORSION 2 7 13 12 -1.8931859 -108.4715646 + 63 TORSION 3 1 6 7 -0.0058671 -0.3361615 + 64 TORSION 3 4 2 16 -3.1409634 -179.9639453 + 65 TORSION 3 4 2 7 -0.0022299 -0.1277660 + 66 TORSION 3 1 6 11 3.1321479 179.4588529 + 67 TORSION 4 2 7 13 -3.0790292 -176.4153798 + 68 TORSION 4 3 1 15 3.1374635 179.7634197 + 69 TORSION 4 2 7 6 -0.0026732 -0.1531618 + 70 TORSION 4 3 1 6 0.0011463 0.0656767 + 71 TORSION 5 12 13 7 -3.0109511 -172.5147902 + 72 TORSION 6 11 10 14 -3.1189305 -178.7015553 + 73 TORSION 6 7 13 12 1.3150787 75.3484618 + 74 TORSION 6 7 2 16 3.1361544 179.6884132 + 75 TORSION 6 1 3 17 -3.1375503 -179.7683931 + 76 TORSION 7 6 11 10 0.0043957 0.2518526 + 77 TORSION 7 6 11 8 3.1353033 179.6396469 + 78 TORSION 7 2 4 18 -3.1392100 -179.8634829 + 79 TORSION 7 6 1 15 3.1407901 179.9540190 + 80 TORSION 7 13 12 9 0.1497107 8.5777905 + 81 TORSION 8 11 10 14 0.0328923 1.8845915 + 82 TORSION 9 12 5 19 -2.1268088 -121.8571665 + 83 TORSION 9 12 5 21 2.0887149 119.6745510 + 84 TORSION 9 12 5 20 -0.0216832 -1.2423572 + 85 TORSION 11 6 1 15 -0.0043802 -0.2509666 + 86 TORSION 11 6 7 13 -0.0589662 -3.3785172 + 87 TORSION 13 12 5 19 1.0350559 59.3043344 + 88 TORSION 13 12 5 21 -1.0326057 -59.1639481 + 89 TORSION 13 12 5 20 3.1401814 179.9191437 + 90 TORSION 13 7 2 16 0.0597984 3.4261951 + 91 TORSION 15 1 3 17 -0.0012331 -0.0706501 + 92 TORSION 16 2 4 18 0.0052419 0.3003378 + 93 TORSION 17 3 4 18 -0.0045635 -0.2614666 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7860714 * 1.3919341 * 2.4146678 * 5.8646758 + 2 CARB 2.7860714 * 0.0000000 2.4215306 * 1.3958369 * 4.6166117 + 3 CARB 1.3919341 * 2.4215306 * 0.0000000 1.4013634 * 6.4808801 + 4 CARB 2.4146678 * 1.3958369 * 1.4013634 * 0.0000000 5.9508764 + 5 CARB 5.8646758 4.6166117 6.4808801 5.9508764 0.0000000 + 6 CARB 1.4109683 * 2.4402991 * 2.4452118 * 2.8216625 * 4.4989765 + 7 CARB 2.4171173 * 1.3967220 * 2.7986322 * 2.4215022 * 3.7082850 + 8 OXYG 2.7983755 * 4.8451396 4.1901979 5.0413644 5.5898601 + 9 OXYG 4.4739884 3.6367684 5.0430174 4.6917997 2.4460853 * + 10 OXYG 3.6817005 4.3082068 4.8619349 5.1131936 3.4141484 + 11 CARB 2.4470715 * 3.8371378 3.7512365 4.2958416 4.4585981 + 12 CARB 4.5377901 3.3968421 5.1164390 4.6493888 1.4968552 * + 13 OXYG 3.7326794 2.3830623 * 4.2038208 3.6754466 2.3732806 * + 14 HYDR 4.3762569 5.2773706 5.6481310 6.0220769 3.9638037 + 15 HYDR 1.0838947 * 3.8696182 2.1637977 * 3.4075877 6.5870424 + 16 HYDR 3.8693995 1.0836411 * 3.4141789 2.1691540 * 4.4886354 + 17 HYDR 2.1504912 * 3.4062740 1.0845412 * 2.1621986 * 7.5604369 + 18 HYDR 3.4009914 2.1510279 * 2.1631569 * 1.0851607 * 6.7390726 + 19 HYDR 5.9050111 4.9957543 6.6697650 6.2839748 1.0940958 * + 20 HYDR 6.5856279 5.4475547 7.2396630 6.7467362 1.0906134 * + 21 HYDR 6.3463586 4.6576103 6.7773280 6.0476931 1.0948347 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4109683 * 2.4171173 * 2.7983755 * 4.4739884 3.6817005 + 2 CARB 2.4402991 * 1.3967220 * 4.8451396 3.6367684 4.3082068 + 3 CARB 2.4452118 * 2.7986322 * 4.1901979 5.0430174 4.8619349 + 4 CARB 2.8216625 * 2.4215022 * 5.0413644 4.6917997 5.1131936 + 5 CARB 4.4989765 3.7082850 5.5898601 2.4460853 * 3.4141484 + 6 CARB 0.0000000 1.4100486 * 2.4050845 * 3.3522046 2.4201533 * + 7 CARB 1.4100486 * 0.0000000 3.7066491 2.8009720 * 2.9132182 * + 8 OXYG 2.4050845 * 3.7066491 0.0000000 4.6073092 2.2732486 * + 9 OXYG 3.3522046 2.8009720 * 4.6073092 0.0000000 3.1273634 + 10 OXYG 2.4201533 * 2.9132182 * 2.2732486 * 3.1273634 0.0000000 + 11 CARB 1.4785989 * 2.5779947 * 1.2402377 * 3.5653699 1.3806083 * + 12 CARB 3.2413257 2.4480403 * 4.6301502 1.2248859 * 2.7727291 * + 13 OXYG 2.4746517 * 1.4085988 * 4.2893444 2.3123739 * 2.6967922 * + 14 HYDR 3.2506351 3.8858010 2.3216306 * 3.8133118 0.9822668 * + 15 HYDR 2.1360765 * 3.3868683 2.4051289 * 5.1645253 3.9453865 + 16 HYDR 3.4077568 2.1344180 * 5.7967254 3.8219544 4.9472644 + 17 HYDR 3.4242821 3.8831660 4.8182476 6.0381303 5.8049504 + 18 HYDR 3.9068000 3.4019733 6.1012030 5.5091180 6.1781046 + 19 HYDR 4.4982214 3.9216080 5.2560211 3.1389303 2.9919102 * + 20 HYDR 5.2394958 4.5471394 6.1164833 2.6120515 * 3.9736047 + 21 HYDR 5.0377343 4.0121190 6.4096122 3.1439933 4.2806087 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4470715 * 4.5377901 3.7326794 4.3762569 1.0838947 * + 2 CARB 3.8371378 3.3968421 2.3830623 * 5.2773706 3.8696182 + 3 CARB 3.7512365 5.1164390 4.2038208 5.6481310 2.1637977 * + 4 CARB 4.2958416 4.6493888 3.6754466 6.0220769 3.4075877 + 5 CARB 4.4585981 1.4968552 * 2.3732806 * 3.9638037 6.5870424 + 6 CARB 1.4785989 * 3.2413257 2.4746517 * 3.2506351 2.1360765 * + 7 CARB 2.5779947 * 2.4480403 * 1.4085988 * 3.8858010 3.3868683 + 8 OXYG 1.2402377 * 4.6301502 4.2893444 2.3216306 * 2.4051289 * + 9 OXYG 3.5653699 1.2248859 * 2.3123739 * 3.8133118 5.1645253 + 10 OXYG 1.3806083 * 2.7727291 * 2.6967922 * 0.9822668 * 3.9453865 + 11 CARB 0.0000000 3.4527688 3.0501927 1.9322304 * 2.5742817 * + 12 CARB 3.4527688 0.0000000 1.4077106 * 3.5469534 5.3011498 + 13 OXYG 3.0501927 1.4077106 * 0.0000000 3.6375035 4.6023781 + 14 HYDR 1.9322304 * 3.5469534 3.6375035 0.0000000 4.4362007 + 15 HYDR 2.5742817 * 5.3011498 4.6023781 4.4362007 0.0000000 + 16 HYDR 4.7077083 3.4666092 2.5526446 * 5.9293339 4.9526897 + 17 HYDR 4.5975151 6.1815536 5.2880679 6.5262087 2.4985647 * + 18 HYDR 5.3807288 5.4842441 4.5329429 7.0974723 4.3124452 + 19 HYDR 4.2020743 2.1246752 * 2.6163891 * 3.3970666 6.5264634 + 20 HYDR 5.0714505 2.1269584 * 3.3145694 4.3607716 7.2502146 + 21 HYDR 5.2237920 2.1411344 * 2.6347071 * 4.9044648 7.1710658 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8693995 2.1504912 * 3.4009914 5.9050111 6.5856279 + 2 CARB 1.0836411 * 3.4062740 2.1510279 * 4.9957543 5.4475547 + 3 CARB 3.4141789 1.0845412 * 2.1631569 * 6.6697650 7.2396630 + 4 CARB 2.1691540 * 2.1621986 * 1.0851607 * 6.2839748 6.7467362 + 5 CARB 4.4886354 7.5604369 6.7390726 1.0940958 * 1.0906134 * + 6 CARB 3.4077568 3.4242821 3.9068000 4.4982214 5.2394958 + 7 CARB 2.1344180 * 3.8831660 3.4019733 3.9216080 4.5471394 + 8 OXYG 5.7967254 4.8182476 6.1012030 5.2560211 6.1164833 + 9 OXYG 3.8219544 6.0381303 5.5091180 3.1389303 2.6120515 * + 10 OXYG 4.9472644 5.8049504 6.1781046 2.9919102 * 3.9736047 + 11 CARB 4.7077083 4.5975151 5.3807288 4.2020743 5.0714505 + 12 CARB 3.4666092 6.1815536 5.4842441 2.1246752 * 2.1269584 * + 13 OXYG 2.5526446 * 5.2880679 4.5329429 2.6163891 * 3.3145694 + 14 HYDR 5.9293339 6.5262087 7.0974723 3.3970666 4.3607716 + 15 HYDR 4.9526897 2.4985647 * 4.3124452 6.5264634 7.2502146 + 16 HYDR 0.0000000 4.3173314 2.5004767 * 4.9990625 5.3136892 + 17 HYDR 4.3173314 0.0000000 2.4977668 * 7.7438785 8.3018949 + 18 HYDR 2.5004767 * 2.4977668 * 0.0000000 7.1460458 7.5249458 + 19 HYDR 4.9990625 7.7438785 7.1460458 0.0000000 1.7902867 * + 20 HYDR 5.3136892 8.3018949 7.5249458 1.7902867 * 0.0000000 + 21 HYDR 4.2898163 7.8557529 6.7109048 1.7694914 * 1.7865410 * + + 21 HYDR + + 1 CARB 6.3463586 + 2 CARB 4.6576103 + 3 CARB 6.7773280 + 4 CARB 6.0476931 + 5 CARB 1.0948347 * + 6 CARB 5.0377343 + 7 CARB 4.0121190 + 8 OXYG 6.4096122 + 9 OXYG 3.1439933 + 10 OXYG 4.2806087 + 11 CARB 5.2237920 + 12 CARB 2.1411344 * + 13 OXYG 2.6347071 * + 14 HYDR 4.9044648 + 15 HYDR 7.1710658 + 16 HYDR 4.2898163 + 17 HYDR 7.8557529 + 18 HYDR 6.7109048 + 19 HYDR 1.7694914 * + 20 HYDR 1.7865410 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2288.1 ( 38.1 MIN) + TOTAL WALL CLOCK TIME= 2288.3 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2288.1 ( 38.1 MIN) + TOTAL WALL CLOCK TIME= 2288.3 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1446334440 -648.1446334440 0.003739133 0.001569822 0.000000000 1.000000000 25741035 595566 + 2 1 0 -648.1447727418 -0.0001392978 0.002572168 0.000779814 0.000000000 1.000000000 24005023 720472 + 3 2 0 -648.1447617605 0.0000109813 0.001562282 0.001778221 0.000000000 1.000000000 22745895 759938 + 4 3 0 -648.1447783166 -0.0000165561 0.000373884 0.000154507 0.000000000 1.000000000 22227153 774992 + 5 4 0 -648.1447785730 -0.0000002564 0.000090870 0.000052201 0.000000000 1.000000000 20138504 828155 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1463899483 -0.0016113753 0.003811226 0.001172487 25741109 595586 + 7 6 0 -648.1464226843 -0.0000327360 0.001953067 0.000674052 23758226 729549 + 8 7 0 -648.1464183185 0.0000043657 0.001088987 0.001190927 22381378 770382 + 9 8 0 -648.1464259715 -0.0000076529 0.000290180 0.000123885 21699442 788690 + 10 9 0 -648.1464261828 -0.0000002113 0.000055376 0.000036527 19964065 833323 + 11 10 0 -648.1464262033 -0.0000000205 0.000032752 0.000023588 18806867 859925 + 12 11 0 -648.1464262064 -0.0000000030 0.000011786 0.000011343 17356178 892815 + 13 12 0 -648.1464262071 -0.0000000007 0.000003511 0.000003401 15814345 926750 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464262071 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220487547 + TOTAL ELECTRON NUMBER = 93.9999894368 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.75 TOTAL CPU TIME = 2429.9 ( 40.5 MIN) + TOTAL WALL CLOCK TIME= 2430.1 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2430.1 ( 40.5 MIN) + TOTAL WALL CLOCK TIME= 2430.3 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 2463.9 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2464.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 2467.1 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2467.3 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 13 ENERGY= -648.1464262 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0011120 0.0008105 0.0002202 + 2 CARBON 6.0 0.0009309 0.0003229 0.0000250 + 3 CARBON 6.0 -0.0003274 -0.0002438 0.0000893 + 4 CARBON 6.0 -0.0001348 -0.0001506 -0.0000332 + 5 CARBON 6.0 0.0007069 0.0000327 -0.0007377 + 6 CARBON 6.0 -0.0003113 -0.0007110 -0.0005569 + 7 CARBON 6.0 -0.0009882 0.0000302 0.0000394 + 8 OXYGEN 8.0 0.0001008 -0.0003309 -0.0002464 + 9 OXYGEN 8.0 -0.0000041 0.0002390 -0.0001677 + 10 OXYGEN 8.0 -0.0000036 0.0000824 -0.0001834 + 11 CARBON 6.0 -0.0000581 0.0005750 0.0005232 + 12 CARBON 6.0 -0.0003089 -0.0001439 0.0003201 + 13 OXYGEN 8.0 0.0005731 -0.0001962 -0.0001526 + 14 HYDROGEN 1.0 0.0000088 0.0000177 0.0001784 + 15 HYDROGEN 1.0 -0.0005031 -0.0003498 -0.0000184 + 16 HYDROGEN 1.0 -0.0003310 -0.0001206 0.0000758 + 17 HYDROGEN 1.0 0.0000317 -0.0000108 -0.0001517 + 18 HYDROGEN 1.0 -0.0000837 0.0000792 0.0000728 + 19 HYDROGEN 1.0 -0.0001249 -0.0001521 0.0003385 + 20 HYDROGEN 1.0 -0.0000834 -0.0000175 0.0000093 + 21 HYDROGEN 1.0 -0.0002018 0.0002376 0.0003559 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8910231 -0.0000800 + 2 SYM.CRD. 0.9062451 -0.0000086 + 3 SYM.CRD. -0.0621514 0.0000625 + 4 SYM.CRD. -0.7890352 0.0003118 + 5 SYM.CRD. 1.6697034 -0.0000930 + 6 SYM.CRD. -2.5544370 -0.0000150 + 7 SYM.CRD. 1.1822879 -0.0005136 + 8 SYM.CRD. 1.1676526 0.0000378 + 9 SYM.CRD. 1.5253164 -0.0000884 + 10 SYM.CRD. 0.8622224 -0.0001884 + 11 SYM.CRD. 0.1270060 0.0000036 + 12 SYM.CRD. -0.3476400 0.0000819 + 13 SYM.CRD. -2.7900287 -0.0003028 + 14 SYM.CRD. 0.1961453 -0.0001955 + 15 SYM.CRD. 1.5083958 -0.0002114 + 16 SYM.CRD. 1.7456841 0.0001359 + 17 SYM.CRD. 0.9474906 0.0000051 + 18 SYM.CRD. -0.9736268 0.0001738 + 19 SYM.CRD. 0.4774969 -0.0000130 + 20 SYM.CRD. -1.8297488 0.0001207 + 21 SYM.CRD. -0.9578424 0.0001524 + 22 SYM.CRD. 0.3689290 0.0001010 + 23 SYM.CRD. -2.2131622 0.0000785 + 24 SYM.CRD. 0.1508897 0.0000651 + 25 SYM.CRD. -0.1429359 0.0003237 + 26 SYM.CRD. 0.5245380 0.0000008 + 27 SYM.CRD. -0.0835830 0.0001027 + 28 SYM.CRD. 0.9056879 0.0000569 + 29 SYM.CRD. 0.2602947 -0.0002285 + 30 SYM.CRD. -1.9943789 -0.0000162 + 31 SYM.CRD. 0.8225998 0.0001647 + 32 SYM.CRD. 0.0184161 -0.0001046 + 33 SYM.CRD. 0.3394667 -0.0000378 + 34 SYM.CRD. 0.1338296 -0.0003074 + 35 SYM.CRD. -0.6798072 0.0001216 + 36 SYM.CRD. 0.4882650 0.0000431 + 37 SYM.CRD. -0.0731522 -0.0000949 + 38 SYM.CRD. 0.2812438 -0.0002677 + 39 SYM.CRD. -1.3496711 -0.0000388 + 40 SYM.CRD. -0.3071653 0.0000821 + 41 SYM.CRD. -0.5529744 0.0000282 + 42 SYM.CRD. 1.2358346 -0.0000944 + 43 SYM.CRD. -0.1444347 0.0004827 + 44 SYM.CRD. 0.1315702 0.0005292 + 45 SYM.CRD. -0.0282003 -0.0006319 + 46 SYM.CRD. 0.2455514 -0.0005295 + 47 SYM.CRD. 0.1025521 0.0001559 + 48 SYM.CRD. 0.9858752 0.0001009 + 49 SYM.CRD. 0.7048762 0.0002438 + 50 SYM.CRD. -0.5768743 -0.0000486 + 51 SYM.CRD. -1.1179329 -0.0003432 + 52 SYM.CRD. -0.1402310 0.0001507 + 53 SYM.CRD. 0.7422062 -0.0004486 + 54 SYM.CRD. -0.2364623 -0.0000999 + 55 SYM.CRD. -0.4134478 0.0000414 + 56 SYM.CRD. 0.7221556 -0.0002245 + 57 SYM.CRD. 0.3118943 0.0002124 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0011160 RMS GRADIENT = 0.0003694 + + NSERCH: 13 E= -648.1464262071 GRAD. MAX= 0.0011160 R.M.S.= 0.0003694 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000219474 + PREDICTED ENERGY CHANGE WAS -0.0000157525 RATIO= 1.393 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.026266 + RADIUS OF STEP TAKEN= 0.02627 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003631 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0956223630 -0.1999801819 0.3161418631 + CARBON 6.0 0.7959257391 2.0756002445 -0.6304065516 + CARBON 6.0 2.8351979981 0.9403650193 0.0153126612 + CARBON 6.0 2.1817338174 2.0840792445 -0.4632054335 + CARBON 6.0 -3.6441938438 0.9118684341 -0.0997964176 + CARBON 6.0 0.6951399028 -0.2345076613 0.1496428630 + CARBON 6.0 0.0576089115 0.9300595805 -0.3247823545 + OXYGEN 8.0 0.6431262962 -2.5193846008 0.8989634369 + OXYGEN 8.0 -1.9356866669 1.2196824373 1.6241856762 + OXYGEN 8.0 -1.3290371491 -1.5521758137 0.3132612151 + CARBON 6.0 0.0400097000 -1.5159841084 0.4898639523 + CARBON 6.0 -2.2607858287 1.0515507289 0.4550755759 + OXYGEN 8.0 -1.3242608279 0.9889811182 -0.5943468897 + HYDROGEN 1.0 -1.6563660708 -2.4364670707 0.5884941062 + HYDROGEN 1.0 2.5749927978 -1.1002793399 0.6826314249 + HYDROGEN 1.0 0.2646551070 2.9456528605 -0.9977194348 + HYDROGEN 1.0 3.9115677101 0.9400664396 0.1480831471 + HYDROGEN 1.0 2.7470719295 2.9794707151 -0.7003408935 + HYDROGEN 1.0 -3.7253517833 -0.0450585991 -0.6241474928 + HYDROGEN 1.0 -4.3717613489 0.9601676420 0.7108629008 + HYDROGEN 1.0 -3.8453579576 1.7060003577 -0.8263860459 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0481083 1.0838123 + 2 STRETCH 1 6 2.6659642 1.4107676 + 3 STRETCH 1 3 2.6306299 1.3920695 + 4 STRETCH 2 7 2.6393873 1.3967037 + 5 STRETCH 2 4 2.6378383 1.3958840 + 6 STRETCH 2 16 2.0476808 1.0835861 + 7 STRETCH 3 4 2.6483667 1.4014554 + 8 STRETCH 3 17 2.0494598 1.0845275 + 9 STRETCH 4 18 2.0506499 1.0851573 + 10 STRETCH 5 20 2.0604564 1.0903467 + 11 STRETCH 5 12 2.8290478 1.4970677 + 12 STRETCH 5 21 2.0692672 1.0950091 + 13 STRETCH 5 19 2.0677091 1.0941846 + 14 STRETCH 6 11 2.7947047 1.4788941 + 15 STRETCH 6 7 2.6642737 1.4098730 + 16 STRETCH 7 13 2.6629054 1.4091489 + 17 STRETCH 8 11 2.3435075 1.2401309 + 18 STRETCH 9 12 2.3150309 1.2250617 + 19 STRETCH 10 14 1.8562347 0.9822771 + 20 STRETCH 10 11 2.6094561 1.3808648 + 21 STRETCH 12 13 2.6606117 1.4079352 + 22 BEND 1 3 17 2.0950884 120.0397226 + 23 BEND 1 3 4 2.0881522 119.6423090 + 24 BEND 1 6 11 2.0195173 115.7098192 + 25 BEND 1 6 7 2.0582660 117.9299540 + 26 BEND 2 7 13 2.0288766 116.2460636 + 27 BEND 2 4 3 2.0930690 119.9240226 + 28 BEND 2 7 6 2.1083892 120.8018003 + 29 BEND 2 4 18 2.0898395 119.7389809 + 30 BEND 3 1 6 2.1199304 121.4630631 + 31 BEND 3 1 15 2.1159612 121.2356458 + 32 BEND 3 4 18 2.1002648 120.3363116 + 33 BEND 4 3 17 2.0999386 120.3176217 + 34 BEND 4 2 16 2.1205490 121.4985076 + 35 BEND 4 2 7 2.0985219 120.2364500 + 36 BEND 5 12 13 1.9116246 109.5280219 + 37 BEND 5 12 9 2.2290580 127.7156161 + 38 BEND 6 11 8 2.1670563 124.1631820 + 39 BEND 6 7 13 2.1440238 122.8435141 + 40 BEND 6 1 15 2.0472760 117.3002718 + 41 BEND 6 11 10 2.0180424 115.6253151 + 42 BEND 7 13 12 2.1078104 120.7686381 + 43 BEND 7 6 11 2.2053810 126.3590207 + 44 BEND 7 2 16 2.0641138 118.2650114 + 45 BEND 8 11 10 2.0980413 120.2089094 + 46 BEND 9 12 13 2.1423021 122.7448665 + 47 BEND 11 10 14 1.8945657 108.5506207 + 48 BEND 12 5 19 1.9047245 109.1326766 + 49 BEND 12 5 21 1.9262675 110.3670005 + 50 BEND 12 5 20 1.9144412 109.6894026 + 51 BEND 19 5 21 1.8782633 107.6165601 + 52 BEND 19 5 20 1.9236085 110.2146499 + 53 BEND 20 5 21 1.9162537 109.7932493 + 54 TORSION 1 6 7 13 3.0828675 176.6352993 + 55 TORSION 1 3 4 18 3.1405692 179.9413621 + 56 TORSION 1 6 7 2 0.0099196 0.5683508 + 57 TORSION 1 3 4 2 0.0042442 0.2431765 + 58 TORSION 1 6 11 10 -3.1305026 -179.3645856 + 59 TORSION 1 6 11 8 0.0008498 0.0486874 + 60 TORSION 2 7 6 11 -3.1243713 -179.0132898 + 61 TORSION 2 4 3 17 -3.1410851 -179.9709217 + 62 TORSION 2 7 13 12 -1.9039726 -109.0895934 + 63 TORSION 3 1 6 7 -0.0077406 -0.4435048 + 64 TORSION 3 4 2 16 3.1406760 179.9474813 + 65 TORSION 3 4 2 7 -0.0020545 -0.1177135 + 66 TORSION 3 1 6 11 3.1273257 179.1825654 + 67 TORSION 4 2 7 13 -3.0824850 -176.6133820 + 68 TORSION 4 3 1 15 3.1357717 179.6664835 + 69 TORSION 4 2 7 6 -0.0051876 -0.2972293 + 70 TORSION 4 3 1 6 0.0007632 0.0437282 + 71 TORSION 5 12 13 7 -3.0042366 -172.1300754 + 72 TORSION 6 11 10 14 -3.1181124 -178.6546781 + 73 TORSION 6 7 13 12 1.3033553 74.6767555 + 74 TORSION 6 7 2 16 3.1353035 179.6396567 + 75 TORSION 6 1 3 17 -3.1371033 -179.7427767 + 76 TORSION 7 6 11 10 0.0039300 0.2251724 + 77 TORSION 7 6 11 8 3.1352823 179.6384454 + 78 TORSION 7 2 4 18 -3.1384111 -179.8177131 + 79 TORSION 7 6 1 15 3.1401874 179.9194868 + 80 TORSION 7 13 12 9 0.1573665 9.0164365 + 81 TORSION 8 11 10 14 0.0332851 1.9070942 + 82 TORSION 9 12 5 19 -2.1300849 -122.0448770 + 83 TORSION 9 12 5 21 2.0924540 119.8887809 + 84 TORSION 9 12 5 20 -0.0210837 -1.2080064 + 85 TORSION 11 6 1 15 -0.0079315 -0.4544430 + 86 TORSION 11 6 7 13 -0.0514234 -2.9463413 + 87 TORSION 13 12 5 19 1.0327839 59.1741570 + 88 TORSION 13 12 5 21 -1.0278625 -58.8921851 + 89 TORSION 13 12 5 20 -3.1414002 -179.9889724 + 90 TORSION 13 7 2 16 0.0580061 3.3235041 + 91 TORSION 15 1 3 17 -0.0020948 -0.1200213 + 92 TORSION 16 2 4 18 0.0043194 0.2474817 + 93 TORSION 17 3 4 18 -0.0047601 -0.2727361 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862935 * 1.3920695 * 2.4148964 * 5.8612884 + 2 CARB 2.7862935 * 0.0000000 2.4216407 * 1.3958840 * 4.6206580 + 3 CARB 1.3920695 * 2.4216407 * 0.0000000 1.4014554 * 6.4804769 + 4 CARB 2.4148964 * 1.3958840 * 1.4014554 * 0.0000000 5.9537868 + 5 CARB 5.8612884 4.6206580 6.4804769 5.9537868 0.0000000 + 6 CARB 1.4107676 * 2.4403347 * 2.4450397 * 2.8215935 * 4.4951324 + 7 CARB 2.4168725 * 1.3967037 * 2.7983516 * 2.4213279 * 3.7086781 + 8 OXYG 2.7980462 * 4.8452251 4.1899743 5.0412991 5.5814096 + 9 OXYG 4.4696614 3.6438287 5.0426016 4.6965450 2.4466018 * + 10 OXYG 3.6819471 4.3089135 4.8623438 5.1137818 3.4061828 + 11 CARB 2.4469551 * 3.8374332 3.7512568 4.2960190 4.4514630 + 12 CARB 4.5347464 3.4015341 5.1161318 4.6524548 1.4970677 * + 13 OXYG 3.7333925 2.3826944 * 4.2041820 3.6753825 2.3733132 * + 14 HYDR 4.3764674 5.2780873 5.6485113 6.0226590 3.9543083 + 15 HYDR 1.0838123 * 3.8698010 2.1626952 * 3.4070125 6.5832526 + 16 HYDR 3.8695839 1.0835861 * 3.4139573 2.1686874 * 4.4968483 + 17 HYDR 2.1507226 * 3.4062748 1.0845275 * 2.1621203 * 7.5598791 + 18 HYDR 3.4009604 2.1514749 * 2.1628403 * 1.0851573 * 6.7441761 + 19 HYDR 5.8984646 4.9939147 6.6648918 6.2811456 1.0941846 * + 20 HYDR 6.5824615 5.4541895 7.2404727 6.7520303 1.0903467 * + 21 HYDR 6.3429787 4.6600994 6.7767604 6.0498495 1.0950091 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4107676 * 2.4168725 * 2.7980462 * 4.4696614 3.6819471 + 2 CARB 2.4403347 * 1.3967037 * 4.8452251 3.6438287 4.3089135 + 3 CARB 2.4450397 * 2.7983516 * 4.1899743 5.0426016 4.8623438 + 4 CARB 2.8215935 * 2.4213279 * 5.0412991 4.6965450 5.1137818 + 5 CARB 4.4951324 3.7086781 5.5814096 2.4466018 * 3.4061828 + 6 CARB 0.0000000 1.4098730 * 2.4051714 * 3.3481627 2.4208083 * + 7 CARB 1.4098730 * 0.0000000 3.7066224 2.8027817 * 2.9139972 * + 8 OXYG 2.4051714 * 3.7066224 0.0000000 4.5996572 2.2733166 * + 9 OXYG 3.3481627 2.8027817 * 4.5996572 0.0000000 3.1256591 + 10 OXYG 2.4208083 * 2.9139972 * 2.2733166 * 3.1256591 0.0000000 + 11 CARB 1.4788941 * 2.5781947 * 1.2401309 * 3.5600468 1.3808648 * + 12 CARB 3.2380136 2.4490595 * 4.6239941 1.2250617 * 2.7690538 * + 13 OXYG 2.4755656 * 1.4091489 * 4.2905964 2.3127800 * 2.6983799 * + 14 HYDR 3.2512761 3.8865519 2.3218380 * 3.8102633 0.9822771 * + 15 HYDR 2.1371674 * 3.3873855 2.4068169 * 5.1589705 3.9474162 + 16 HYDR 3.4081048 2.1350243 * 5.7971787 3.8333881 4.9486350 + 17 HYDR 3.4241838 3.8828727 4.8181254 6.0371721 5.8053850 + 18 HYDR 3.9067319 3.4021084 6.1009648 5.5162040 6.1788247 + 19 HYDR 4.4917023 3.9180692 5.2464995 3.1396613 2.9820230 * + 20 HYDR 5.2360009 4.5489327 6.1066983 2.6145681 * 3.9658703 + 21 HYDR 5.0333214 4.0108404 6.4013436 3.1446226 4.2715780 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4469551 * 4.5347464 3.7333925 4.3764674 1.0838123 * + 2 CARB 3.8374332 3.4015341 2.3826944 * 5.2780873 3.8698010 + 3 CARB 3.7512568 5.1161318 4.2041820 5.6485113 2.1626952 * + 4 CARB 4.2960190 4.6524548 3.6753825 6.0226590 3.4070125 + 5 CARB 4.4514630 1.4970677 * 2.3733132 * 3.9543083 6.5832526 + 6 CARB 1.4788941 * 3.2380136 2.4755656 * 3.2512761 2.1371674 * + 7 CARB 2.5781947 * 2.4490595 * 1.4091489 * 3.8865519 3.3873855 + 8 OXYG 1.2401309 * 4.6239941 4.2905964 2.3218380 * 2.4068169 * + 9 OXYG 3.5600468 1.2250617 * 2.3127800 * 3.8102633 5.1589705 + 10 OXYG 1.3808648 * 2.7690538 * 2.6983799 * 0.9822771 * 3.9474162 + 11 CARB 0.0000000 3.4477682 3.0514911 1.9325391 * 2.5760646 * + 12 CARB 3.4477682 0.0000000 1.4079352 * 3.5425121 5.2978212 + 13 OXYG 3.0514911 1.4079352 * 0.0000000 3.6391073 4.6043308 + 14 HYDR 1.9325391 * 3.5425121 3.6391073 0.0000000 4.4383170 + 15 HYDR 2.5760646 * 5.2978212 4.6043308 4.4383170 0.0000000 + 16 HYDR 4.7084577 3.4750666 2.5526315 * 5.9307344 4.9528584 + 17 HYDR 4.5976037 6.1809887 5.2884303 6.5266245 2.4970353 * + 18 HYDR 5.3808817 5.4891258 4.5331042 7.0981507 4.3112161 + 19 HYDR 4.1931600 2.1242005 * 2.6144529 * 3.3867442 6.5203914 + 20 HYDR 5.0639798 2.1283786 * 3.3153676 4.3503417 7.2459390 + 21 HYDR 5.2162994 2.1404011 * 2.6313285 * 4.8942423 7.1675130 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8695839 2.1507226 * 3.4009604 5.8984646 6.5824615 + 2 CARB 1.0835861 * 3.4062748 2.1514749 * 4.9939147 5.4541895 + 3 CARB 3.4139573 1.0845275 * 2.1628403 * 6.6648918 7.2404727 + 4 CARB 2.1686874 * 2.1621203 * 1.0851573 * 6.2811456 6.7520303 + 5 CARB 4.4968483 7.5598791 6.7441761 1.0941846 * 1.0903467 * + 6 CARB 3.4081048 3.4241838 3.9067319 4.4917023 5.2360009 + 7 CARB 2.1350243 * 3.8828727 3.4021084 3.9180692 4.5489327 + 8 OXYG 5.7971787 4.8181254 6.1009648 5.2464995 6.1066983 + 9 OXYG 3.8333881 6.0371721 5.5162040 3.1396613 2.6145681 * + 10 OXYG 4.9486350 5.8053850 6.1788247 2.9820230 * 3.9658703 + 11 CARB 4.7084577 4.5976037 5.3808817 4.1931600 5.0639798 + 12 CARB 3.4750666 6.1809887 5.4891258 2.1242005 * 2.1283786 * + 13 OXYG 2.5526315 * 5.2884303 4.5331042 2.6144529 * 3.3153676 + 14 HYDR 5.9307344 6.5266245 7.0981507 3.3867442 4.3503417 + 15 HYDR 4.9528584 2.4970353 * 4.3112161 6.5203914 7.2459390 + 16 HYDR 0.0000000 4.3168521 2.5003942 * 5.0004066 5.3252007 + 17 HYDR 4.3168521 0.0000000 2.4970069 * 7.7388210 8.3024494 + 18 HYDR 2.5003942 * 2.4970069 * 0.0000000 7.1446380 7.5330517 + 19 HYDR 5.0004066 7.7388210 7.1446380 0.0000000 1.7918085 * + 20 HYDR 5.3252007 8.3024494 7.5330517 1.7918085 * 0.0000000 + 21 HYDR 4.2963125 7.8553256 6.7154855 1.7667794 * 1.7878762 * + + 21 HYDR + + 1 CARB 6.3429787 + 2 CARB 4.6600994 + 3 CARB 6.7767604 + 4 CARB 6.0498495 + 5 CARB 1.0950091 * + 6 CARB 5.0333214 + 7 CARB 4.0108404 + 8 OXYG 6.4013436 + 9 OXYG 3.1446226 + 10 OXYG 4.2715780 + 11 CARB 5.2162994 + 12 CARB 2.1404011 * + 13 OXYG 2.6313285 * + 14 HYDR 4.8942423 + 15 HYDR 7.1675130 + 16 HYDR 4.2963125 + 17 HYDR 7.8553256 + 18 HYDR 6.7154855 + 19 HYDR 1.7667794 * + 20 HYDR 1.7878762 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2467.2 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2467.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2467.2 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2467.4 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447144057 -648.1447144057 0.003787431 0.001271316 0.000000000 1.000000000 25750822 595429 + 2 1 0 -648.1448077983 -0.0000933926 0.002444406 0.000738284 0.000000000 1.000000000 23931085 723155 + 3 2 0 -648.1447992053 0.0000085930 0.001382591 0.001582310 0.000000000 1.000000000 22635528 763413 + 4 3 0 -648.1448125650 -0.0000133597 0.000369270 0.000159492 0.000000000 1.000000000 22096597 778682 + 5 4 0 -648.1448128501 -0.0000002850 0.000074498 0.000041687 0.000000000 1.000000000 20085636 829665 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464036997 -0.0015908497 0.003788791 0.001153482 25750768 595465 + 7 6 0 -648.1464360159 -0.0000323162 0.001957327 0.000682992 23762939 729559 + 8 7 0 -648.1464316463 0.0000043696 0.001094379 0.001201358 22394903 770115 + 9 8 0 -648.1464393476 -0.0000077013 0.000290613 0.000123596 21718672 788335 + 10 9 0 -648.1464395595 -0.0000002119 0.000054964 0.000035972 19960287 833418 + 11 10 0 -648.1464395794 -0.0000000199 0.000032970 0.000022998 18796568 860113 + 12 11 0 -648.1464395825 -0.0000000031 0.000011734 0.000011341 17373107 892476 + 13 12 0 -648.1464395832 -0.0000000007 0.000003504 0.000003347 15812550 926787 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.2 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.4 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464395832 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3215013379 + TOTAL ELECTRON NUMBER = 94.0000217930 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.73 TOTAL CPU TIME = 2608.9 ( 43.5 MIN) + TOTAL WALL CLOCK TIME= 2609.1 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 2609.1 ( 43.5 MIN) + TOTAL WALL CLOCK TIME= 2609.3 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 2642.9 ( 44.0 MIN) + TOTAL WALL CLOCK TIME= 2643.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 2646.2 ( 44.1 MIN) + TOTAL WALL CLOCK TIME= 2646.4 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 14 ENERGY= -648.1464396 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006927 0.0005394 0.0003528 + 2 CARBON 6.0 0.0006936 0.0002333 -0.0001447 + 3 CARBON 6.0 -0.0001791 -0.0003034 0.0001330 + 4 CARBON 6.0 -0.0002215 -0.0000105 -0.0000790 + 5 CARBON 6.0 0.0001957 -0.0000261 0.0000353 + 6 CARBON 6.0 -0.0001461 -0.0002684 -0.0005007 + 7 CARBON 6.0 -0.0004617 -0.0003107 0.0001469 + 8 OXYGEN 8.0 0.0000723 -0.0002502 -0.0002192 + 9 OXYGEN 8.0 0.0000748 0.0003528 0.0001286 + 10 OXYGEN 8.0 -0.0001366 0.0000327 -0.0001581 + 11 CARBON 6.0 0.0000332 0.0003441 0.0002754 + 12 CARBON 6.0 -0.0002771 -0.0002634 0.0000335 + 13 OXYGEN 8.0 0.0002897 0.0000757 -0.0001885 + 14 HYDROGEN 1.0 -0.0000224 0.0000132 0.0002033 + 15 HYDROGEN 1.0 -0.0002975 -0.0002009 -0.0000337 + 16 HYDROGEN 1.0 -0.0002095 -0.0000733 0.0000705 + 17 HYDROGEN 1.0 0.0000298 0.0000145 -0.0001801 + 18 HYDROGEN 1.0 -0.0000172 0.0000452 0.0001123 + 19 HYDROGEN 1.0 -0.0000122 0.0000075 -0.0000148 + 20 HYDROGEN 1.0 -0.0000452 -0.0000060 -0.0000315 + 21 HYDROGEN 1.0 -0.0000556 0.0000545 0.0000590 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6138942 -0.0000645 + 2 SYM.CRD. 1.1674668 0.0001134 + 3 SYM.CRD. 0.0685593 0.0001960 + 4 SYM.CRD. -1.1691914 0.0003782 + 5 SYM.CRD. 1.4710490 -0.0000059 + 6 SYM.CRD. -2.7285415 -0.0000971 + 7 SYM.CRD. 1.2100466 -0.0002686 + 8 SYM.CRD. 0.0494582 0.0000674 + 9 SYM.CRD. 1.4848057 -0.0000152 + 10 SYM.CRD. 0.8266731 0.0000187 + 11 SYM.CRD. 0.2769178 0.0000993 + 12 SYM.CRD. -0.4394896 -0.0001141 + 13 SYM.CRD. -2.8559053 -0.0002422 + 14 SYM.CRD. 0.2468520 -0.0001426 + 15 SYM.CRD. 1.3869389 -0.0001068 + 16 SYM.CRD. 1.7134463 0.0001062 + 17 SYM.CRD. 0.9608503 -0.0001251 + 18 SYM.CRD. -0.9483426 0.0000711 + 19 SYM.CRD. -0.0019502 -0.0001123 + 20 SYM.CRD. -1.6320617 0.0000332 + 21 SYM.CRD. -1.1475362 0.0000355 + 22 SYM.CRD. -0.6495229 0.0001540 + 23 SYM.CRD. -1.7369999 -0.0000405 + 24 SYM.CRD. 0.6084548 0.0000302 + 25 SYM.CRD. -0.2213118 0.0000585 + 26 SYM.CRD. -0.3438430 0.0000243 + 27 SYM.CRD. 0.5489037 0.0002040 + 28 SYM.CRD. 0.3191173 0.0000000 + 29 SYM.CRD. -0.1681075 -0.0003064 + 30 SYM.CRD. -1.2168365 0.0000542 + 31 SYM.CRD. 1.0667083 0.0002012 + 32 SYM.CRD. -0.1722548 0.0000250 + 33 SYM.CRD. 0.2478557 -0.0000537 + 34 SYM.CRD. 0.0612455 -0.0000836 + 35 SYM.CRD. -0.7096684 -0.0000444 + 36 SYM.CRD. 0.5597850 0.0000244 + 37 SYM.CRD. -0.0292043 0.0000011 + 38 SYM.CRD. 0.3474506 -0.0001029 + 39 SYM.CRD. -1.4173093 -0.0000353 + 40 SYM.CRD. -0.5052817 0.0000267 + 41 SYM.CRD. -0.2994792 0.0001199 + 42 SYM.CRD. 1.5838682 -0.0000890 + 43 SYM.CRD. 0.3039024 0.0003768 + 44 SYM.CRD. -0.1190257 0.0003138 + 45 SYM.CRD. 0.0338614 -0.0004586 + 46 SYM.CRD. 0.1635911 -0.0002237 + 47 SYM.CRD. 0.0221350 0.0000546 + 48 SYM.CRD. 0.5449642 0.0000335 + 49 SYM.CRD. -0.5729652 0.0002683 + 50 SYM.CRD. -0.7361314 0.0000147 + 51 SYM.CRD. -1.4282336 -0.0001029 + 52 SYM.CRD. 0.4698791 -0.0000340 + 53 SYM.CRD. 0.6885822 -0.0000084 + 54 SYM.CRD. -0.0352881 -0.0001569 + 55 SYM.CRD. 0.2006347 0.0000313 + 56 SYM.CRD. 0.8840951 -0.0001367 + 57 SYM.CRD. 0.3570536 0.0001787 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006963 RMS GRADIENT = 0.0002333 + + NSERCH: 14 E= -648.1464395832 GRAD. MAX= 0.0006963 R.M.S.= 0.0002333 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000133761 + PREDICTED ENERGY CHANGE WAS -0.0000100212 RATIO= 1.335 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.012494 + RADIUS OF STEP TAKEN= 0.01249 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001161 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0945472890 -0.1992153766 0.3184500790 + CARBON 6.0 0.7962877146 2.0751660702 -0.6333111973 + CARBON 6.0 2.8348242209 0.9407721093 0.0163820119 + CARBON 6.0 2.1822654393 2.0835648382 -0.4651794673 + CARBON 6.0 -3.6441602064 0.9120812295 -0.0979181317 + CARBON 6.0 0.6946255819 -0.2336780409 0.1507304364 + CARBON 6.0 0.0579252097 0.9306194802 -0.3255267829 + OXYGEN 8.0 0.6421073339 -2.5180281700 0.9016473163 + OXYGEN 8.0 -1.9340942898 1.2166603432 1.6250380907 + OXYGEN 8.0 -1.3291119439 -1.5532614146 0.3087468634 + CARBON 6.0 0.0393032196 -1.5157547603 0.4896271268 + CARBON 6.0 -2.2600338358 1.0509722564 0.4559810402 + OXYGEN 8.0 -1.3245845322 0.9905578985 -0.5941498712 + HYDROGEN 1.0 -1.6566516923 -2.4377983777 0.5827646633 + HYDROGEN 1.0 2.5759549937 -1.0976735233 0.6865782320 + HYDROGEN 1.0 0.2668584688 2.9454303084 -1.0026188740 + HYDROGEN 1.0 3.9109988410 0.9402224782 0.1506026495 + HYDROGEN 1.0 2.7483635681 2.9780769143 -0.7037783767 + HYDROGEN 1.0 -3.7247386348 -0.0433944773 -0.6250779711 + HYDROGEN 1.0 -4.3713389378 0.9589605655 0.7130009278 + HYDROGEN 1.0 -3.8447455494 1.7067885207 -0.8241359511 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479772 1.0837429 + 2 STRETCH 1 6 2.6651826 1.4103540 + 3 STRETCH 1 3 2.6312876 1.3924175 + 4 STRETCH 2 7 2.6387893 1.3963872 + 5 STRETCH 2 4 2.6383668 1.3961637 + 6 STRETCH 2 16 2.0475801 1.0835328 + 7 STRETCH 3 4 2.6481188 1.4013242 + 8 STRETCH 3 17 2.0494314 1.0845125 + 9 STRETCH 4 18 2.0506343 1.0851490 + 10 STRETCH 5 20 2.0602142 1.0902185 + 11 STRETCH 5 12 2.8294826 1.4972978 + 12 STRETCH 5 21 2.0693893 1.0950737 + 13 STRETCH 5 19 2.0677818 1.0942231 + 14 STRETCH 6 11 2.7952740 1.4791954 + 15 STRETCH 6 7 2.6643106 1.4098926 + 16 STRETCH 7 13 2.6638328 1.4096397 + 17 STRETCH 8 11 2.3433253 1.2400344 + 18 STRETCH 9 12 2.3147281 1.2249014 + 19 STRETCH 10 14 1.8561435 0.9822289 + 20 STRETCH 10 11 2.6093855 1.3808275 + 21 STRETCH 12 13 2.6600806 1.4076542 + 22 BEND 1 3 17 2.0947391 120.0197097 + 23 BEND 1 3 4 2.0882192 119.6461467 + 24 BEND 1 6 11 2.0193722 115.7015019 + 25 BEND 1 6 7 2.0581015 117.9205315 + 26 BEND 2 7 13 2.0283283 116.2146521 + 27 BEND 2 4 3 2.0929560 119.9175454 + 28 BEND 2 7 6 2.1089339 120.8330118 + 29 BEND 2 4 18 2.0901880 119.7589512 + 30 BEND 3 1 6 2.1199006 121.4613584 + 31 BEND 3 1 15 2.1132805 121.0820562 + 32 BEND 3 4 18 2.1000287 120.3227788 + 33 BEND 4 3 17 2.1002204 120.3337646 + 34 BEND 4 2 16 2.1191260 121.4169789 + 35 BEND 4 2 7 2.0982052 120.2183029 + 36 BEND 5 12 13 1.9117221 109.5336055 + 37 BEND 5 12 9 2.2288733 127.7050304 + 38 BEND 6 11 8 2.1667694 124.1467421 + 39 BEND 6 7 13 2.1440735 122.8463623 + 40 BEND 6 1 15 2.0499856 117.4555223 + 41 BEND 6 11 10 2.0181429 115.6310688 + 42 BEND 7 13 12 2.1076306 120.7583392 + 43 BEND 7 6 11 2.2056779 126.3760336 + 44 BEND 7 2 16 2.0658539 118.3647079 + 45 BEND 8 11 10 2.0982324 120.2198600 + 46 BEND 9 12 13 2.1423947 122.7501756 + 47 BEND 11 10 14 1.8948217 108.5652844 + 48 BEND 12 5 19 1.9042347 109.1046097 + 49 BEND 12 5 21 1.9255245 110.3244293 + 50 BEND 12 5 20 1.9149910 109.7209012 + 51 BEND 19 5 21 1.8762338 107.5002792 + 52 BEND 19 5 20 1.9249256 110.2901126 + 53 BEND 20 5 21 1.9175987 109.8703146 + 54 TORSION 1 6 7 13 3.0850898 176.7626225 + 55 TORSION 1 3 4 18 3.1412745 179.9817719 + 56 TORSION 1 6 7 2 0.0113212 0.6486582 + 57 TORSION 1 3 4 2 0.0050990 0.2921521 + 58 TORSION 1 6 11 10 -3.1278137 -179.2105268 + 59 TORSION 1 6 11 8 0.0040759 0.2335302 + 60 TORSION 2 7 6 11 -3.1210271 -178.8216779 + 61 TORSION 2 4 3 17 -3.1404015 -179.9317538 + 62 TORSION 2 7 13 12 -1.9075397 -109.2939720 + 63 TORSION 3 1 6 7 -0.0083214 -0.4767834 + 64 TORSION 3 4 2 16 3.1401499 179.9173346 + 65 TORSION 3 4 2 7 -0.0020999 -0.1203130 + 66 TORSION 3 1 6 11 3.1250110 179.0499399 + 67 TORSION 4 2 7 13 -3.0843784 -176.7218648 + 68 TORSION 4 3 1 15 3.1351085 179.6284869 + 69 TORSION 4 2 7 6 -0.0062934 -0.3605825 + 70 TORSION 4 3 1 6 0.0002298 0.0131658 + 71 TORSION 5 12 13 7 -3.0036257 -172.0950736 + 72 TORSION 6 11 10 14 -3.1188037 -178.6942889 + 73 TORSION 6 7 13 12 1.2989638 74.4251427 + 74 TORSION 6 7 2 16 3.1346621 179.6029057 + 75 TORSION 6 1 3 17 -3.1374674 -179.7636408 + 76 TORSION 7 6 11 10 0.0047137 0.2700775 + 77 TORSION 7 6 11 8 3.1366034 179.7141345 + 78 TORSION 7 2 4 18 -3.1383061 -179.8116941 + 79 TORSION 7 6 1 15 3.1397510 179.8944825 + 80 TORSION 7 13 12 9 0.1577107 9.0361594 + 81 TORSION 8 11 10 14 0.0320821 1.8381716 + 82 TORSION 9 12 5 19 -2.1311570 -122.1063024 + 83 TORSION 9 12 5 21 2.0945889 120.0111014 + 84 TORSION 9 12 5 20 -0.0205033 -1.1747524 + 85 TORSION 11 6 1 15 -0.0101019 -0.5787942 + 86 TORSION 11 6 7 13 -0.0472585 -2.7077137 + 87 TORSION 13 12 5 19 1.0314240 59.0962426 + 88 TORSION 13 12 5 21 -1.0260154 -58.7863536 + 89 TORSION 13 12 5 20 -3.1411076 -179.9722074 + 90 TORSION 13 7 2 16 0.0565770 3.2416233 + 91 TORSION 15 1 3 17 -0.0025887 -0.1483197 + 92 TORSION 16 2 4 18 0.0039436 0.2259535 + 93 TORSION 17 3 4 18 -0.0042260 -0.2421341 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7864204 * 1.3924175 * 2.4151305 * 5.8601285 + 2 CARB 2.7864204 * 0.0000000 2.4216899 * 1.3961637 * 4.6213623 + 3 CARB 1.3924175 * 2.4216899 * 0.0000000 1.4013242 * 6.4800561 + 4 CARB 2.4151305 * 1.3961637 * 1.4013242 * 0.0000000 5.9543674 + 5 CARB 5.8601285 4.6213623 6.4800561 5.9543674 0.0000000 + 6 CARB 1.4103540 * 2.4404544 * 2.4449607 * 2.8217073 * 4.4944024 + 7 CARB 2.4164152 * 1.3963872 * 2.7978872 * 2.4210756 * 3.7091220 + 8 OXYG 2.7976050 * 4.8453382 4.1898689 5.0413253 5.5800422 + 9 OXYG 4.4656275 3.6458414 5.0404834 4.6973344 2.4465633 * + 10 OXYG 3.6817085 4.3093251 4.8625142 5.1142192 3.4062794 + 11 CARB 2.4467541 * 3.8378026 3.7514561 4.2963990 4.4505617 + 12 CARB 4.5325777 3.4024450 5.1149751 4.6528278 1.4972978 * + 13 OXYG 3.7334785 2.3824373 * 4.2042727 3.6754992 2.3733596 * + 14 HYDR 4.3763695 5.2785036 5.6487949 6.0231385 3.9541387 + 15 HYDR 1.0837429 * 3.8699141 2.1613507 * 3.4061437 6.5836450 + 16 HYDR 3.8696855 1.0835328 * 3.4134243 2.1680491 * 4.4998954 + 17 HYDR 2.1508109 * 3.4064708 1.0845125 * 2.1621606 * 7.5592978 + 18 HYDR 3.4011194 2.1519326 * 2.1625719 * 1.0851490 * 6.7453514 + 19 HYDR 5.8973396 4.9927994 6.6639267 6.2803042 1.0942231 * + 20 HYDR 6.5806327 5.4555326 7.2397787 6.7529678 1.0902185 * + 21 HYDR 6.3414157 4.6595392 6.7756848 6.0494356 1.0950737 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103540 * 2.4164152 * 2.7976050 * 4.4656275 3.6817085 + 2 CARB 2.4404544 * 1.3963872 * 4.8453382 3.6458414 4.3093251 + 3 CARB 2.4449607 * 2.7978872 * 4.1898689 5.0404834 4.8625142 + 4 CARB 2.8217073 * 2.4210756 * 5.0413253 4.6973344 5.1142192 + 5 CARB 4.4944024 3.7091220 5.5800422 2.4465633 * 3.4062794 + 6 CARB 0.0000000 1.4098926 * 2.4051798 * 3.3447321 2.4211119 * + 7 CARB 1.4098926 * 0.0000000 3.7068040 2.8026174 * 2.9147623 * + 8 OXYG 2.4051798 * 3.7068040 0.0000000 4.5943451 2.2733260 * + 9 OXYG 3.3447321 2.8026174 * 4.5943451 0.0000000 3.1258747 + 10 OXYG 2.4211119 * 2.9147623 * 2.2733260 * 3.1258747 0.0000000 + 11 CARB 1.4791954 * 2.5786759 * 1.2400344 * 3.5566203 1.3808275 * + 12 CARB 3.2362813 2.4491169 * 4.6215588 1.2249014 * 2.7695354 * + 13 OXYG 2.4760472 * 1.4096397 * 4.2913241 2.3124488 * 2.6993073 * + 14 HYDR 3.2516619 3.8872878 2.3221576 * 3.8102988 0.9822289 * + 15 HYDR 2.1384624 * 3.3880382 2.4090307 * 5.1553266 3.9496664 + 16 HYDR 3.4088017 2.1357831 * 5.7979669 3.8389347 4.9502554 + 17 HYDR 3.4239012 3.8823920 4.8175946 6.0345250 5.8052763 + 18 HYDR 3.9068395 3.4020016 6.1008916 5.5182775 6.1793237 + 19 HYDR 4.4909761 3.9175222 5.2463364 3.1396127 2.9817368 * + 20 HYDR 5.2347427 4.5494751 6.1040709 2.6150301 * 3.9660844 + 21 HYDR 5.0320637 4.0102230 6.3999416 3.1447206 4.2708034 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4467541 * 4.5325777 3.7334785 4.3763695 1.0837429 * + 2 CARB 3.8378026 3.4024450 2.3824373 * 5.2785036 3.8699141 + 3 CARB 3.7514561 5.1149751 4.2042727 5.6487949 2.1613507 * + 4 CARB 4.2963990 4.6528278 3.6754992 6.0231385 3.4061437 + 5 CARB 4.4505617 1.4972978 * 2.3733596 * 3.9541387 6.5836450 + 6 CARB 1.4791954 * 3.2362813 2.4760472 * 3.2516619 2.1384624 * + 7 CARB 2.5786759 * 2.4491169 * 1.4096397 * 3.8872878 3.3880382 + 8 OXYG 1.2400344 * 4.6215588 4.2913241 2.3221576 * 2.4090307 * + 9 OXYG 3.5566203 1.2249014 * 2.3124488 * 3.8102988 5.1553266 + 10 OXYG 1.3808275 * 2.7695354 * 2.6993073 * 0.9822289 * 3.9496664 + 11 CARB 0.0000000 3.4461820 3.0522722 1.9326412 * 2.5784072 * + 12 CARB 3.4461820 0.0000000 1.4076542 * 3.5428329 5.2968521 + 13 OXYG 3.0522722 1.4076542 * 0.0000000 3.6399208 4.6059943 + 14 HYDR 1.9326412 * 3.5428329 3.6399208 0.0000000 4.4409088 + 15 HYDR 2.5784072 * 5.2968521 4.6059943 4.4409088 0.0000000 + 16 HYDR 4.7096445 3.4787454 2.5536374 * 5.9323253 4.9529791 + 17 HYDR 4.5974763 6.1795765 5.2885275 6.5266011 2.4945204 * + 18 HYDR 5.3812404 5.4902476 4.5333383 7.0986659 4.3098211 + 19 HYDR 4.1926630 2.1240733 * 2.6135711 * 3.3865967 6.5215555 + 20 HYDR 5.0623982 2.1288811 * 3.3154719 4.3502252 7.2453664 + 21 HYDR 5.2150353 2.1401182 * 2.6300364 * 4.8933347 7.1674724 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696855 2.1508109 * 3.4011194 5.8973396 6.5806327 + 2 CARB 1.0835328 * 3.4064708 2.1519326 * 4.9927994 5.4555326 + 3 CARB 3.4134243 1.0845125 * 2.1625719 * 6.6639267 7.2397787 + 4 CARB 2.1680491 * 2.1621606 * 1.0851490 * 6.2803042 6.7529678 + 5 CARB 4.4998954 7.5592978 6.7453514 1.0942231 * 1.0902185 * + 6 CARB 3.4088017 3.4239012 3.9068395 4.4909761 5.2347427 + 7 CARB 2.1357831 * 3.8823920 3.4020016 3.9175222 4.5494751 + 8 OXYG 5.7979669 4.8175946 6.1008916 5.2463364 6.1040709 + 9 OXYG 3.8389347 6.0345250 5.5182775 3.1396127 2.6150301 * + 10 OXYG 4.9502554 5.8052763 6.1793237 2.9817368 * 3.9660844 + 11 CARB 4.7096445 4.5974763 5.3812404 4.1926630 5.0623982 + 12 CARB 3.4787454 6.1795765 5.4902476 2.1240733 * 2.1288811 * + 13 OXYG 2.5536374 * 5.2885275 4.5333383 2.6135711 * 3.3154719 + 14 HYDR 5.9323253 6.5266011 7.0986659 3.3865967 4.3502252 + 15 HYDR 4.9529791 2.4945204 * 4.3098211 6.5215555 7.2453664 + 16 HYDR 0.0000000 4.3163106 2.4996478 * 5.0008457 5.3293798 + 17 HYDR 4.3163106 0.0000000 2.4969058 * 7.7378078 8.3014313 + 18 HYDR 2.4996478 * 2.4969058 * 0.0000000 7.1439859 7.5348695 + 19 HYDR 5.0008457 7.7378078 7.1439859 0.0000000 1.7925576 * + 20 HYDR 5.3293798 8.3014313 7.5348695 1.7925576 * 0.0000000 + 21 HYDR 4.2978340 7.8542543 6.7156346 1.7655498 * 1.7886691 * + + 21 HYDR + + 1 CARB 6.3414157 + 2 CARB 4.6595392 + 3 CARB 6.7756848 + 4 CARB 6.0494356 + 5 CARB 1.0950737 * + 6 CARB 5.0320637 + 7 CARB 4.0102230 + 8 OXYG 6.3999416 + 9 OXYG 3.1447206 + 10 OXYG 4.2708034 + 11 CARB 5.2150353 + 12 CARB 2.1401182 * + 13 OXYG 2.6300364 * + 14 HYDR 4.8933347 + 15 HYDR 7.1674724 + 16 HYDR 4.2978340 + 17 HYDR 7.8542543 + 18 HYDR 6.7156346 + 19 HYDR 1.7655498 * + 20 HYDR 1.7886691 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2646.2 ( 44.1 MIN) + TOTAL WALL CLOCK TIME= 2646.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2646.3 ( 44.1 MIN) + TOTAL WALL CLOCK TIME= 2646.4 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447652128 -648.1447652128 0.003999602 0.001113023 0.000000000 1.000000000 25756063 595426 + 2 1 0 -648.1448209298 -0.0000557169 0.002180657 0.000729173 0.000000000 1.000000000 23840848 726775 + 3 2 0 -648.1448147705 0.0000061593 0.001225676 0.001387827 0.000000000 1.000000000 22477786 767979 + 4 3 0 -648.1448248094 -0.0000100389 0.000324660 0.000147267 0.000000000 1.000000000 21884968 784343 + 5 4 0 -648.1448250578 -0.0000002484 0.000064436 0.000037420 0.000000000 1.000000000 19966934 833206 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464100232 -0.0015849654 0.003766213 0.001156145 25756011 595443 + 7 6 0 -648.1464422559 -0.0000322327 0.001958696 0.000684247 23765633 729621 + 8 7 0 -648.1464379183 0.0000043375 0.001088008 0.001198492 22396046 770194 + 9 8 0 -648.1464455935 -0.0000076752 0.000291121 0.000124486 21729326 788185 + 10 9 0 -648.1464458062 -0.0000002126 0.000055444 0.000035921 19946779 833831 + 11 10 0 -648.1464458258 -0.0000000197 0.000032578 0.000022018 18785441 860353 + 12 11 0 -648.1464458289 -0.0000000030 0.000011632 0.000011272 17357512 892854 + 13 12 0 -648.1464458296 -0.0000000007 0.000003525 0.000003359 15805535 926880 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464458296 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3215524371 + TOTAL ELECTRON NUMBER = 94.0000307113 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.68 TOTAL CPU TIME = 2787.9 ( 46.5 MIN) + TOTAL WALL CLOCK TIME= 2788.1 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2788.1 ( 46.5 MIN) + TOTAL WALL CLOCK TIME= 2788.3 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 2821.9 ( 47.0 MIN) + TOTAL WALL CLOCK TIME= 2822.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 2825.2 ( 47.1 MIN) + TOTAL WALL CLOCK TIME= 2825.4 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 15 ENERGY= -648.1464458 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000757 0.0001558 0.0003904 + 2 CARBON 6.0 0.0002011 0.0000439 -0.0001857 + 3 CARBON 6.0 -0.0000093 -0.0001854 0.0001092 + 4 CARBON 6.0 -0.0001500 0.0000554 -0.0000832 + 5 CARBON 6.0 -0.0001286 -0.0000570 0.0003719 + 6 CARBON 6.0 0.0000253 0.0000152 -0.0004179 + 7 CARBON 6.0 0.0000364 -0.0003189 0.0001807 + 8 OXYGEN 8.0 0.0000499 -0.0001460 -0.0001870 + 9 OXYGEN 8.0 0.0000014 0.0003143 -0.0001628 + 10 OXYGEN 8.0 -0.0001417 -0.0000259 -0.0000848 + 11 CARBON 6.0 0.0000227 0.0000920 0.0001121 + 12 CARBON 6.0 -0.0000118 -0.0001870 0.0001691 + 13 OXYGEN 8.0 -0.0000122 0.0001604 -0.0000757 + 14 HYDROGEN 1.0 -0.0000261 0.0000443 0.0001758 + 15 HYDROGEN 1.0 -0.0000276 -0.0000257 -0.0000447 + 16 HYDROGEN 1.0 -0.0000363 -0.0000016 0.0000515 + 17 HYDROGEN 1.0 0.0000206 0.0000002 -0.0001634 + 18 HYDROGEN 1.0 0.0000248 0.0000161 0.0001232 + 19 HYDROGEN 1.0 0.0000510 0.0000878 -0.0001731 + 20 HYDROGEN 1.0 -0.0000017 -0.0000057 -0.0000254 + 21 HYDROGEN 1.0 0.0000364 -0.0000320 -0.0000801 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6134778 0.0000431 + 2 SYM.CRD. 1.1665612 0.0000556 + 3 SYM.CRD. 0.0684652 0.0002844 + 4 SYM.CRD. -1.1703179 0.0003748 + 5 SYM.CRD. 1.4714223 0.0000004 + 6 SYM.CRD. -2.7268497 -0.0002156 + 7 SYM.CRD. 1.2134585 -0.0002091 + 8 SYM.CRD. 0.0486756 0.0000462 + 9 SYM.CRD. 1.4850472 0.0000559 + 10 SYM.CRD. 0.8270452 0.0000599 + 11 SYM.CRD. 0.2767768 0.0000652 + 12 SYM.CRD. -0.4397764 -0.0001579 + 13 SYM.CRD. -2.8550694 -0.0000743 + 14 SYM.CRD. 0.2472871 -0.0000389 + 15 SYM.CRD. 1.3875922 -0.0000002 + 16 SYM.CRD. 1.7129523 0.0000459 + 17 SYM.CRD. 0.9608253 -0.0001255 + 18 SYM.CRD. -0.9486115 0.0001254 + 19 SYM.CRD. -0.0022814 -0.0000820 + 20 SYM.CRD. -1.6324235 0.0001563 + 21 SYM.CRD. -1.1482178 0.0000122 + 22 SYM.CRD. -0.6500450 0.0000898 + 23 SYM.CRD. -1.7370905 -0.0000362 + 24 SYM.CRD. 0.6082203 0.0000446 + 25 SYM.CRD. -0.2227092 -0.0001147 + 26 SYM.CRD. -0.3436997 0.0000283 + 27 SYM.CRD. 0.5477625 0.0000676 + 28 SYM.CRD. 0.3195555 -0.0000715 + 29 SYM.CRD. -0.1674491 -0.0002503 + 30 SYM.CRD. -1.2159917 0.0001164 + 31 SYM.CRD. 1.0650840 -0.0000084 + 32 SYM.CRD. -0.1722555 -0.0000507 + 33 SYM.CRD. 0.2484332 0.0000131 + 34 SYM.CRD. 0.0618049 0.0000204 + 35 SYM.CRD. -0.7093212 -0.0000814 + 36 SYM.CRD. 0.5603052 -0.0000195 + 37 SYM.CRD. -0.0289755 -0.0000400 + 38 SYM.CRD. 0.3478689 0.0000721 + 39 SYM.CRD. -1.4172318 -0.0001492 + 40 SYM.CRD. -0.5055150 -0.0000537 + 41 SYM.CRD. -0.2994082 0.0001025 + 42 SYM.CRD. 1.5841033 -0.0001068 + 43 SYM.CRD. 0.3028272 0.0001116 + 44 SYM.CRD. -0.1197977 0.0001013 + 45 SYM.CRD. 0.0349077 -0.0000748 + 46 SYM.CRD. 0.1645082 0.0000762 + 47 SYM.CRD. 0.0219874 -0.0000099 + 48 SYM.CRD. 0.5447300 -0.0000008 + 49 SYM.CRD. -0.5725801 0.0001854 + 50 SYM.CRD. -0.7355884 0.0000275 + 51 SYM.CRD. -1.4266459 0.0000363 + 52 SYM.CRD. 0.4692332 -0.0001258 + 53 SYM.CRD. 0.6901661 0.0001509 + 54 SYM.CRD. -0.0357907 -0.0001393 + 55 SYM.CRD. 0.2002800 0.0000269 + 56 SYM.CRD. 0.8858812 -0.0000792 + 57 SYM.CRD. 0.3558907 0.0001362 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004124 RMS GRADIENT = 0.0001413 + + NSERCH: 15 E= -648.1464458296 GRAD. MAX= 0.0004124 R.M.S.= 0.0001413 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000062464 + PREDICTED ENERGY CHANGE WAS -0.0000045676 RATIO= 1.368 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.009857 + RADIUS OF STEP TAKEN= 0.00986 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001672 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0937697662 -0.1985295483 0.3196215256 + CARBON 6.0 0.7966611350 2.0750815928 -0.6354849127 + CARBON 6.0 2.8347173503 0.9411473356 0.0164945637 + CARBON 6.0 2.1829138015 2.0832649521 -0.4670934460 + CARBON 6.0 -3.6439969386 0.9137244812 -0.0973075536 + CARBON 6.0 0.6942414210 -0.2327906387 0.1515876399 + CARBON 6.0 0.0582246042 0.9313946556 -0.3262048549 + OXYGEN 8.0 0.6407206049 -2.5163137887 0.9048267161 + OXYGEN 8.0 -1.9328719768 1.2104705288 1.6261204214 + OXYGEN 8.0 -1.3292600052 -1.5531594506 0.3058300071 + CARBON 6.0 0.0385233952 -1.5149512650 0.4901090021 + CARBON 6.0 -2.2593065799 1.0496035939 0.4563676287 + OXYGEN 8.0 -1.3246289606 0.9918636568 -0.5942422010 + HYDROGEN 1.0 -1.6572849689 -2.4378823508 0.5786004776 + HYDROGEN 1.0 2.5766561251 -1.0956149398 0.6890475789 + HYDROGEN 1.0 0.2687374087 2.9455480811 -1.0063676848 + HYDROGEN 1.0 3.9107381095 0.9400359252 0.1518636225 + HYDROGEN 1.0 2.7493897287 2.9771342198 -0.7071754956 + HYDROGEN 1.0 -3.7253271049 -0.0398480615 -0.6278216106 + HYDROGEN 1.0 -4.3705980410 0.9585448777 0.7141845095 + HYDROGEN 1.0 -3.8438904977 1.7106915982 -0.8212353448 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479060 1.0837052 + 2 STRETCH 1 6 2.6645061 1.4099960 + 3 STRETCH 1 3 2.6319159 1.3927500 + 4 STRETCH 2 7 2.6381566 1.3960525 + 5 STRETCH 2 4 2.6389393 1.3964667 + 6 STRETCH 2 16 2.0475156 1.0834987 + 7 STRETCH 3 4 2.6477333 1.4011202 + 8 STRETCH 3 17 2.0494134 1.0845030 + 9 STRETCH 4 18 2.0506241 1.0851436 + 10 STRETCH 5 20 2.0601284 1.0901731 + 11 STRETCH 5 12 2.8297893 1.4974601 + 12 STRETCH 5 21 2.0693884 1.0950733 + 13 STRETCH 5 19 2.0678131 1.0942396 + 14 STRETCH 6 11 2.7955804 1.4793575 + 15 STRETCH 6 7 2.6645341 1.4100108 + 16 STRETCH 7 13 2.6643022 1.4098881 + 17 STRETCH 8 11 2.3430767 1.2399029 + 18 STRETCH 9 12 2.3150179 1.2250548 + 19 STRETCH 10 14 1.8561099 0.9822111 + 20 STRETCH 10 11 2.6090882 1.3806701 + 21 STRETCH 12 13 2.6595751 1.4073866 + 22 BEND 1 3 17 2.0942067 119.9892055 + 23 BEND 1 3 4 2.0882380 119.6472231 + 24 BEND 1 6 11 2.0194400 115.7053878 + 25 BEND 1 6 7 2.0578723 117.9073983 + 26 BEND 2 7 13 2.0281220 116.2028297 + 27 BEND 2 4 3 2.0928268 119.9101419 + 28 BEND 2 7 6 2.1093320 120.8558225 + 29 BEND 2 4 18 2.0901958 119.7593989 + 30 BEND 3 1 6 2.1199899 121.4664733 + 31 BEND 3 1 15 2.1112412 120.9652111 + 32 BEND 3 4 18 2.1001503 120.3297462 + 33 BEND 4 3 17 2.1007344 120.3632157 + 34 BEND 4 2 16 2.1179332 121.3486356 + 35 BEND 4 2 7 2.0980524 120.2095499 + 36 BEND 5 12 13 1.9117382 109.5345293 + 37 BEND 5 12 9 2.2285815 127.6883147 + 38 BEND 6 11 8 2.1666578 124.1403478 + 39 BEND 6 7 13 2.1439159 122.8373336 + 40 BEND 6 1 15 2.0519375 117.5673603 + 41 BEND 6 11 10 2.0181162 115.6295437 + 42 BEND 7 13 12 2.1074111 120.7457612 + 43 BEND 7 6 11 2.2058278 126.3846232 + 44 BEND 7 2 16 2.0671993 118.4417973 + 45 BEND 8 11 10 2.0983729 120.2279086 + 46 BEND 9 12 13 2.1426834 122.7667183 + 47 BEND 11 10 14 1.8951639 108.5848935 + 48 BEND 12 5 19 1.9039911 109.0906529 + 49 BEND 12 5 21 1.9253618 110.3151026 + 50 BEND 12 5 20 1.9148991 109.7156389 + 51 BEND 19 5 21 1.8756403 107.4662720 + 52 BEND 19 5 20 1.9253571 110.3148334 + 53 BEND 20 5 21 1.9182475 109.9074867 + 54 TORSION 1 6 7 13 3.0861019 176.8206147 + 55 TORSION 1 3 4 18 -3.1411493 -179.9745971 + 56 TORSION 1 6 7 2 0.0117114 0.6710149 + 57 TORSION 1 3 4 2 0.0058173 0.3333047 + 58 TORSION 1 6 11 10 -3.1252225 -179.0620564 + 59 TORSION 1 6 11 8 0.0069406 0.3976680 + 60 TORSION 2 7 6 11 -3.1191791 -178.7157959 + 61 TORSION 2 4 3 17 -3.1395623 -179.8836690 + 62 TORSION 2 7 13 12 -1.9110161 -109.4931568 + 63 TORSION 3 1 6 7 -0.0082817 -0.4745063 + 64 TORSION 3 4 2 16 3.1400405 179.9110696 + 65 TORSION 3 4 2 7 -0.0023988 -0.1374407 + 66 TORSION 3 1 6 11 3.1237489 178.9776269 + 67 TORSION 4 2 7 13 -3.0852235 -176.7702880 + 68 TORSION 4 3 1 15 3.1348750 179.6151041 + 69 TORSION 4 2 7 6 -0.0065562 -0.3756448 + 70 TORSION 4 3 1 6 -0.0003601 -0.0206331 + 71 TORSION 5 12 13 7 -3.0049091 -172.1686081 + 72 TORSION 6 11 10 14 -3.1201719 -178.7726841 + 73 TORSION 6 7 13 12 1.2948703 74.1906054 + 74 TORSION 6 7 2 16 3.1342141 179.5772398 + 75 TORSION 6 1 3 17 -3.1381802 -179.8044814 + 76 TORSION 7 6 11 10 0.0058739 0.3365493 + 77 TORSION 7 6 11 8 3.1380370 179.7962737 + 78 TORSION 7 2 4 18 -3.1386484 -179.8313066 + 79 TORSION 7 6 1 15 3.1394606 179.8778449 + 80 TORSION 7 13 12 9 0.1557574 8.9242396 + 81 TORSION 8 11 10 14 0.0304534 1.7448523 + 82 TORSION 9 12 5 19 -2.1307749 -122.0844109 + 83 TORSION 9 12 5 21 2.0959357 120.0882698 + 84 TORSION 9 12 5 20 -0.0198000 -1.1344569 + 85 TORSION 11 6 1 15 -0.0116941 -0.6700219 + 86 TORSION 11 6 7 13 -0.0447886 -2.5661962 + 87 TORSION 13 12 5 19 1.0310856 59.0768506 + 88 TORSION 13 12 5 21 -1.0253891 -58.7504687 + 89 TORSION 13 12 5 20 -3.1411248 -179.9731955 + 90 TORSION 13 7 2 16 0.0555468 3.1825966 + 91 TORSION 15 1 3 17 -0.0029451 -0.1687442 + 92 TORSION 16 2 4 18 0.0037909 0.2172036 + 93 TORSION 17 3 4 18 -0.0033435 -0.1915708 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7864003 * 1.3927500 * 2.4152543 * 5.8594288 + 2 CARB 2.7864003 * 0.0000000 2.4216848 * 1.3964667 * 4.6214532 + 3 CARB 1.3927500 * 2.4216848 * 0.0000000 1.4011202 * 6.4797717 + 4 CARB 2.4152543 * 1.3964667 * 1.4011202 * 0.0000000 5.9546163 + 5 CARB 5.8594288 4.6214532 6.4797717 5.9546163 0.0000000 + 6 CARB 1.4099960 * 2.4405424 * 2.4449985 * 2.8218833 * 4.4940803 + 7 CARB 2.4160432 * 1.3960525 * 2.7975793 * 2.4209418 * 3.7093329 + 8 OXYG 2.7974883 * 4.8453884 4.1900827 5.0414928 5.5792688 + 9 OXYG 4.4616213 3.6486658 5.0391803 4.6992560 2.4466734 * + 10 OXYG 3.6813510 4.3092630 4.8625085 5.1143287 3.4067643 + 11 CARB 2.4466446 * 3.8379774 3.7517238 4.2967205 4.4502225 + 12 CARB 4.5305419 3.4033345 5.1141305 4.6534458 1.4974601 * + 13 OXYG 3.7333139 2.3822119 * 4.2042518 3.6756197 2.3732926 * + 14 HYDR 4.3763207 5.2785129 5.6490609 6.0234023 3.9543829 + 15 HYDR 1.0837052 * 3.8698947 2.1603990 * 3.4054328 6.5842482 + 16 HYDR 3.8696530 1.0834987 * 3.4129346 2.1675839 * 4.5015761 + 17 HYDR 2.1507785 * 3.4067172 1.0845030 * 2.1622806 * 7.5588888 + 18 HYDR 3.4013218 2.1522053 * 2.1624573 * 1.0851436 * 6.7457388 + 19 HYDR 5.8978570 4.9921302 6.6642088 6.2801873 1.0942396 * + 20 HYDR 6.5789477 5.4560819 7.2390361 6.7534384 1.0901731 * + 21 HYDR 6.3405433 4.6585408 6.7747910 6.0486856 1.0950733 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4099960 * 2.4160432 * 2.7974883 * 4.4616213 3.6813510 + 2 CARB 2.4405424 * 1.3960525 * 4.8453884 3.6486658 4.3092630 + 3 CARB 2.4449985 * 2.7975793 * 4.1900827 5.0391803 4.8625085 + 4 CARB 2.8218833 * 2.4209418 * 5.0414928 4.6992560 5.1143287 + 5 CARB 4.4940803 3.7093329 5.5792688 2.4466734 * 3.4067643 + 6 CARB 0.0000000 1.4100108 * 2.4051427 * 3.3405051 2.4210994 * + 7 CARB 1.4100108 * 0.0000000 3.7069440 2.8024851 * 2.9150627 * + 8 OXYG 2.4051427 * 3.7069440 0.0000000 4.5861274 2.2731667 * + 9 OXYG 3.3405051 2.8024851 * 4.5861274 0.0000000 3.1217247 + 10 OXYG 2.4210994 * 2.9150627 * 2.2731667 * 3.1217247 0.0000000 + 11 CARB 1.4793575 * 2.5790240 * 1.2399029 * 3.5503304 1.3806701 * + 12 CARB 3.2343271 2.4489475 * 4.6181208 1.2250548 * 2.7680361 * + 13 OXYG 2.4762629 * 1.4098881 * 4.2915167 2.3125222 * 2.6994989 * + 14 HYDR 3.2518373 3.8876308 2.3223705 * 3.8057489 0.9822111 * + 15 HYDR 2.1393490 * 3.3885104 2.4109733 * 5.1509202 3.9512509 + 16 HYDR 3.4093623 2.1362938 * 5.7985318 3.8454612 4.9511441 + 17 HYDR 3.4236491 3.8820722 4.8172940 6.0327727 5.8049383 + 18 HYDR 3.9070099 3.4018464 6.1010661 5.5216796 6.1794113 + 19 HYDR 4.4919140 3.9178500 5.2482631 3.1394978 2.9837819 * + 20 HYDR 5.2333922 4.5494634 6.1011722 2.6148809 * 3.9654948 + 21 HYDR 5.0317143 4.0098455 6.3998907 3.1451174 4.2715766 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4466446 * 4.5305419 3.7333139 4.3763207 1.0837052 * + 2 CARB 3.8379774 3.4033345 2.3822119 * 5.2785129 3.8698947 + 3 CARB 3.7517238 5.1141305 4.2042518 5.6490609 2.1603990 * + 4 CARB 4.2967205 4.6534458 3.6756197 6.0234023 3.4054328 + 5 CARB 4.4502225 1.4974601 * 2.3732926 * 3.9543829 6.5842482 + 6 CARB 1.4793575 * 3.2343271 2.4762629 * 3.2518373 2.1393490 * + 7 CARB 2.5790240 * 2.4489475 * 1.4098881 * 3.8876308 3.3885104 + 8 OXYG 1.2399029 * 4.6181208 4.2915167 2.3223705 * 2.4109733 * + 9 OXYG 3.5503304 1.2250548 * 2.3125222 * 3.8057489 5.1509202 + 10 OXYG 1.3806701 * 2.7680361 * 2.6994989 * 0.9822111 * 3.9512509 + 11 CARB 0.0000000 3.4435596 3.0525601 1.9327179 * 2.5802204 * + 12 CARB 3.4435596 0.0000000 1.4073866 * 3.5411762 5.2955300 + 13 OXYG 3.0525601 1.4073866 * 0.0000000 3.6399695 4.6069974 + 14 HYDR 1.9327179 * 3.5411762 3.6399695 0.0000000 4.4429875 + 15 HYDR 2.5802204 * 5.2955300 4.6069974 4.4429875 0.0000000 + 16 HYDR 4.7104666 3.4821267 2.5545150 * 5.9332124 4.9529709 + 17 HYDR 4.5973274 6.1785257 5.2885185 6.5265088 2.4924317 * + 18 HYDR 5.3815535 5.4914703 4.5333962 7.0989018 4.3088933 + 19 HYDR 4.1943139 2.1240498 * 2.6132180 * 3.3886311 6.5240923 + 20 HYDR 5.0605084 2.1289229 * 3.3152705 4.3492722 7.2446218 + 21 HYDR 5.2151255 2.1401432 * 2.6296232 * 4.8940219 7.1679655 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696530 2.1507785 * 3.4013218 5.8978570 6.5789477 + 2 CARB 1.0834987 * 3.4067172 2.1522053 * 4.9921302 5.4560819 + 3 CARB 3.4129346 1.0845030 * 2.1624573 * 6.6642088 7.2390361 + 4 CARB 2.1675839 * 2.1622806 * 1.0851436 * 6.2801873 6.7534384 + 5 CARB 4.5015761 7.5588888 6.7457388 1.0942396 * 1.0901731 * + 6 CARB 3.4093623 3.4236491 3.9070099 4.4919140 5.2333922 + 7 CARB 2.1362938 * 3.8820722 3.4018464 3.9178500 4.5494634 + 8 OXYG 5.7985318 4.8172940 6.1010661 5.2482631 6.1011722 + 9 OXYG 3.8454612 6.0327727 5.5216796 3.1394978 2.6148809 * + 10 OXYG 4.9511441 5.8049383 6.1794113 2.9837819 * 3.9654948 + 11 CARB 4.7104666 4.5973274 5.3815535 4.1943139 5.0605084 + 12 CARB 3.4821267 6.1785257 5.4914703 2.1240498 * 2.1289229 * + 13 OXYG 2.5545150 * 5.2885185 4.5333962 2.6132180 * 3.3152705 + 14 HYDR 5.9332124 6.5265088 7.0989018 3.3886311 4.3492722 + 15 HYDR 4.9529709 2.4924317 * 4.3088933 6.5240923 7.2446218 + 16 HYDR 0.0000000 4.3159875 2.4988296 * 5.0008438 5.3321586 + 17 HYDR 4.3159875 0.0000000 2.4972881 * 7.7380601 8.3004262 + 18 HYDR 2.4988296 * 2.4972881 * 0.0000000 7.1435591 7.5358605 + 19 HYDR 5.0008438 7.7380601 7.1435591 0.0000000 1.7928032 * + 20 HYDR 5.3321586 8.3004262 7.5358605 1.7928032 * 0.0000000 + 21 HYDR 4.2980057 7.8533494 6.7147770 1.7651785 * 1.7890388 * + + 21 HYDR + + 1 CARB 6.3405433 + 2 CARB 4.6585408 + 3 CARB 6.7747910 + 4 CARB 6.0486856 + 5 CARB 1.0950733 * + 6 CARB 5.0317143 + 7 CARB 4.0098455 + 8 OXYG 6.3998907 + 9 OXYG 3.1451174 + 10 OXYG 4.2715766 + 11 CARB 5.2151255 + 12 CARB 2.1401432 * + 13 OXYG 2.6296232 * + 14 HYDR 4.8940219 + 15 HYDR 7.1679655 + 16 HYDR 4.2980057 + 17 HYDR 7.8533494 + 18 HYDR 6.7147770 + 19 HYDR 1.7651785 * + 20 HYDR 1.7890388 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2825.2 ( 47.1 MIN) + TOTAL WALL CLOCK TIME= 2825.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2825.3 ( 47.1 MIN) + TOTAL WALL CLOCK TIME= 2825.4 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447758070 -648.1447758070 0.003859037 0.001144318 0.000000000 1.000000000 25761671 595387 + 2 1 0 -648.1448356339 -0.0000598268 0.002073884 0.000641582 0.000000000 1.000000000 23841848 727089 + 3 2 0 -648.1448299288 0.0000057051 0.001159952 0.001295620 0.000000000 1.000000000 22463079 768298 + 4 3 0 -648.1448390936 -0.0000091648 0.000335474 0.000149484 0.000000000 1.000000000 21861536 784933 + 5 4 0 -648.1448393317 -0.0000002381 0.000071259 0.000041602 0.000000000 1.000000000 19988817 832808 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464146840 -0.0015753523 0.003746012 0.001160456 25761673 595400 + 7 6 0 -648.1464466634 -0.0000319794 0.001963631 0.000694538 23767430 729677 + 8 7 0 -648.1464423112 0.0000043522 0.001097333 0.001212076 22402747 770130 + 9 8 0 -648.1464500486 -0.0000077374 0.000290922 0.000124199 21741419 788084 + 10 9 0 -648.1464502627 -0.0000002141 0.000054588 0.000035480 19950642 833766 + 11 10 0 -648.1464502819 -0.0000000192 0.000032652 0.000021861 18780929 860470 + 12 11 0 -648.1464502850 -0.0000000031 0.000011562 0.000011214 17366981 892704 + 13 12 0 -648.1464502857 -0.0000000007 0.000003508 0.000003332 15807152 926872 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464502857 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3216127292 + TOTAL ELECTRON NUMBER = 94.0000354731 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.70 TOTAL CPU TIME = 2967.0 ( 49.4 MIN) + TOTAL WALL CLOCK TIME= 2967.2 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 2967.2 ( 49.5 MIN) + TOTAL WALL CLOCK TIME= 2967.4 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 3000.9 ( 50.0 MIN) + TOTAL WALL CLOCK TIME= 3001.2 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 3004.2 ( 50.1 MIN) + TOTAL WALL CLOCK TIME= 3004.4 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 16 ENERGY= -648.1464503 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003937 -0.0001321 0.0003587 + 2 CARBON 6.0 -0.0002246 -0.0001355 -0.0001503 + 3 CARBON 6.0 0.0001087 -0.0000040 0.0000561 + 4 CARBON 6.0 -0.0000038 0.0000536 -0.0000638 + 5 CARBON 6.0 -0.0002871 -0.0000623 0.0004247 + 6 CARBON 6.0 0.0001319 0.0001216 -0.0003017 + 7 CARBON 6.0 0.0003309 -0.0001692 0.0001366 + 8 OXYGEN 8.0 -0.0000376 0.0000007 -0.0001928 + 9 OXYGEN 8.0 0.0000258 0.0002925 0.0000359 + 10 OXYGEN 8.0 -0.0000546 -0.0000162 0.0000168 + 11 CARBON 6.0 0.0000116 -0.0001200 0.0000198 + 12 CARBON 6.0 0.0001146 -0.0001472 -0.0000535 + 13 OXYGEN 8.0 -0.0001790 0.0001178 -0.0000475 + 14 HYDROGEN 1.0 -0.0000410 0.0000411 0.0001372 + 15 HYDROGEN 1.0 0.0001687 0.0000990 -0.0000481 + 16 HYDROGEN 1.0 0.0000969 0.0000522 0.0000317 + 17 HYDROGEN 1.0 0.0000116 -0.0000319 -0.0001240 + 18 HYDROGEN 1.0 0.0000358 0.0000036 0.0001113 + 19 HYDROGEN 1.0 0.0000809 0.0001152 -0.0002201 + 20 HYDROGEN 1.0 0.0000323 -0.0000129 -0.0000042 + 21 HYDROGEN 1.0 0.0000717 -0.0000659 -0.0001227 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6170153 -0.0000653 + 2 SYM.CRD. 1.1651845 0.0000535 + 3 SYM.CRD. 0.0406045 0.0002342 + 4 SYM.CRD. -1.1754422 0.0003176 + 5 SYM.CRD. 1.4012884 -0.0000419 + 6 SYM.CRD. -2.8979267 -0.0002546 + 7 SYM.CRD. 0.9564333 -0.0001578 + 8 SYM.CRD. 0.0866293 0.0000420 + 9 SYM.CRD. 1.4967328 0.0000468 + 10 SYM.CRD. 0.8349942 0.0000813 + 11 SYM.CRD. 0.2633075 0.0000286 + 12 SYM.CRD. -0.3802228 -0.0002141 + 13 SYM.CRD. -2.8148240 0.0000295 + 14 SYM.CRD. 0.2612194 0.0000424 + 15 SYM.CRD. 1.4087701 0.0000565 + 16 SYM.CRD. 1.7663914 -0.0000427 + 17 SYM.CRD. 1.3831785 -0.0001849 + 18 SYM.CRD. -1.2172925 0.0000947 + 19 SYM.CRD. -0.0571541 -0.0000852 + 20 SYM.CRD. -1.6979310 0.0000812 + 21 SYM.CRD. -1.1376612 -0.0000733 + 22 SYM.CRD. -0.3722646 0.0000840 + 23 SYM.CRD. -1.7990786 -0.0000597 + 24 SYM.CRD. 0.7438516 0.0000483 + 25 SYM.CRD. -0.1760260 -0.0001542 + 26 SYM.CRD. -0.3372817 0.0000216 + 27 SYM.CRD. 1.3957307 0.0001233 + 28 SYM.CRD. 0.2331304 -0.0001643 + 29 SYM.CRD. -0.5112351 -0.0000585 + 30 SYM.CRD. -1.4863043 0.0001067 + 31 SYM.CRD. 0.2343396 0.0000043 + 32 SYM.CRD. -0.4268795 -0.0000173 + 33 SYM.CRD. 0.3696976 -0.0000130 + 34 SYM.CRD. 0.0207437 0.0000942 + 35 SYM.CRD. -0.6567527 -0.0001348 + 36 SYM.CRD. 0.5671367 -0.0000419 + 37 SYM.CRD. -0.0252172 0.0000160 + 38 SYM.CRD. 0.2894156 0.0000967 + 39 SYM.CRD. -0.8793771 -0.0000532 + 40 SYM.CRD. -0.2841092 -0.0000376 + 41 SYM.CRD. -0.1906315 0.0000091 + 42 SYM.CRD. 0.9961023 -0.0000323 + 43 SYM.CRD. 0.2640839 -0.0001389 + 44 SYM.CRD. -0.1068669 -0.0001257 + 45 SYM.CRD. 0.0482713 0.0001725 + 46 SYM.CRD. 0.1314171 0.0002266 + 47 SYM.CRD. 0.0126516 -0.0000577 + 48 SYM.CRD. 0.6045571 0.0000242 + 49 SYM.CRD. -0.4729396 0.0000819 + 50 SYM.CRD. -0.4100854 0.0000190 + 51 SYM.CRD. -0.6807777 0.0001142 + 52 SYM.CRD. 0.4786695 -0.0001336 + 53 SYM.CRD. 0.4926485 0.0002366 + 54 SYM.CRD. -0.1272092 -0.0000939 + 55 SYM.CRD. 0.7247377 0.0000257 + 56 SYM.CRD. 0.6074604 -0.0000444 + 57 SYM.CRD. 0.4617554 0.0000930 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004022 RMS GRADIENT = 0.0001475 + + NSERCH: 16 E= -648.1464502857 GRAD. MAX= 0.0004022 R.M.S.= 0.0001475 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000044561 + PREDICTED ENERGY CHANGE WAS -0.0000029681 RATIO= 1.501 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.016731 + RADIUS OF STEP TAKEN= 0.01673 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004760 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0926566467 -0.1972183588 0.3217485312 + CARBON 6.0 0.7968575754 2.0745118726 -0.6391643914 + CARBON 6.0 2.8343066559 0.9419558643 0.0168614297 + CARBON 6.0 2.1833887747 2.0827093772 -0.4702969293 + CARBON 6.0 -3.6440832678 0.9190277373 -0.0960448373 + CARBON 6.0 0.6935653277 -0.2316350532 0.1531274271 + CARBON 6.0 0.0582146834 0.9321008718 -0.3273386587 + OXYGEN 8.0 0.6394165676 -2.5135508958 0.9109373043 + OXYGEN 8.0 -1.9309335634 1.2005716737 1.6276865828 + OXYGEN 8.0 -1.3286209849 -1.5545347989 0.2994933647 + CARBON 6.0 0.0378583831 -1.5140786345 0.4909919558 + CARBON 6.0 -2.2584192845 1.0481199166 0.4571178375 + OXYGEN 8.0 -1.3249379370 0.9934674912 -0.5941728281 + HYDROGEN 1.0 -1.6567420670 -2.4398995680 0.5697369913 + HYDROGEN 1.0 2.5766549859 -1.0926849554 0.6935913199 + HYDROGEN 1.0 0.2704313332 2.9446892566 -1.0127862303 + HYDROGEN 1.0 3.9100584293 0.9404184316 0.1542832698 + HYDROGEN 1.0 2.7500033058 2.9757516168 -0.7130887814 + HYDROGEN 1.0 -3.7286091398 -0.0316811112 -0.6311998209 + HYDROGEN 1.0 -4.3694227908 0.9614896421 0.7167012484 + HYDROGEN 1.0 -3.8425604863 1.7202747572 -0.8155659672 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0478753 1.0836890 + 2 STRETCH 1 6 2.6638261 1.4096362 + 3 STRETCH 1 3 2.6325713 1.3930968 + 4 STRETCH 2 7 2.6374588 1.3956832 + 5 STRETCH 2 4 2.6395706 1.3968007 + 6 STRETCH 2 16 2.0474783 1.0834789 + 7 STRETCH 3 4 2.6471924 1.4008340 + 8 STRETCH 3 17 2.0493980 1.0844948 + 9 STRETCH 4 18 2.0506134 1.0851379 + 10 STRETCH 5 20 2.0601278 1.0901728 + 11 STRETCH 5 12 2.8299985 1.4975708 + 12 STRETCH 5 21 2.0693152 1.0950345 + 13 STRETCH 5 19 2.0678324 1.0942499 + 14 STRETCH 6 11 2.7957508 1.4794477 + 15 STRETCH 6 7 2.6649823 1.4102480 + 16 STRETCH 7 13 2.6644986 1.4099920 + 17 STRETCH 8 11 2.3429334 1.2398271 + 18 STRETCH 9 12 2.3149873 1.2250386 + 19 STRETCH 10 14 1.8559436 0.9821231 + 20 STRETCH 10 11 2.6086257 1.3804254 + 21 STRETCH 12 13 2.6588024 1.4069777 + 22 BEND 1 3 17 2.0934619 119.9465289 + 23 BEND 1 3 4 2.0882189 119.6461277 + 24 BEND 1 6 11 2.0194373 115.7052327 + 25 BEND 1 6 7 2.0575517 117.8890285 + 26 BEND 2 7 13 2.0277916 116.1839025 + 27 BEND 2 4 3 2.0926780 119.9016170 + 28 BEND 2 7 6 2.1096335 120.8730939 + 29 BEND 2 4 18 2.0898979 119.7423290 + 30 BEND 3 1 6 2.1201992 121.4784681 + 31 BEND 3 1 15 2.1095013 120.8655195 + 32 BEND 3 4 18 2.1005976 120.3553764 + 33 BEND 4 3 17 2.1014993 120.4070404 + 34 BEND 4 2 16 2.1167931 121.2833129 + 35 BEND 4 2 7 2.0980200 120.2076905 + 36 BEND 5 12 13 1.9119181 109.5448394 + 37 BEND 5 12 9 2.2281545 127.6638475 + 38 BEND 6 11 8 2.1665122 124.1320037 + 39 BEND 6 7 13 2.1440140 122.8429561 + 40 BEND 6 1 15 2.0534715 117.6552476 + 41 BEND 6 11 10 2.0180120 115.6235710 + 42 BEND 7 13 12 2.1072877 120.7386922 + 43 BEND 7 6 11 2.2061272 126.4017786 + 44 BEND 7 2 16 2.0683716 118.5089616 + 45 BEND 8 11 10 2.0986214 120.2421516 + 46 BEND 9 12 13 2.1429528 122.7821520 + 47 BEND 11 10 14 1.8954350 108.6004248 + 48 BEND 12 5 19 1.9039371 109.0875630 + 49 BEND 12 5 21 1.9255295 110.3247121 + 50 BEND 12 5 20 1.9144109 109.6876677 + 51 BEND 19 5 21 1.8758813 107.4800822 + 52 BEND 19 5 20 1.9252207 110.3070215 + 53 BEND 20 5 21 1.9185311 109.9237327 + 54 TORSION 1 6 7 13 3.0880842 176.9341894 + 55 TORSION 1 3 4 18 -3.1397445 -179.8941080 + 56 TORSION 1 6 7 2 0.0124133 0.7112277 + 57 TORSION 1 3 4 2 0.0070879 0.4061041 + 58 TORSION 1 6 11 10 -3.1195776 -178.7386282 + 59 TORSION 1 6 11 8 0.0124303 0.7122028 + 60 TORSION 2 7 6 11 -3.1159473 -178.5306269 + 61 TORSION 2 4 3 17 -3.1380012 -179.7942237 + 62 TORSION 2 7 13 12 -1.9156382 -109.7579818 + 63 TORSION 3 1 6 7 -0.0082140 -0.4706282 + 64 TORSION 3 4 2 16 3.1398833 179.9020631 + 65 TORSION 3 4 2 7 -0.0029161 -0.1670793 + 66 TORSION 3 1 6 11 3.1215588 178.8521425 + 67 TORSION 4 2 7 13 -3.0869189 -176.8674241 + 68 TORSION 4 3 1 15 3.1345003 179.5936386 + 69 TORSION 4 2 7 6 -0.0070389 -0.4033005 + 70 TORSION 4 3 1 6 -0.0014089 -0.0807225 + 71 TORSION 5 12 13 7 -3.0084944 -172.3740306 + 72 TORSION 6 11 10 14 -3.1231849 -178.9453131 + 73 TORSION 6 7 13 12 1.2890018 73.8543626 + 74 TORSION 6 7 2 16 3.1333801 179.5294559 + 75 TORSION 6 1 3 17 -3.1395215 -179.8813288 + 76 TORSION 7 6 11 10 0.0090353 0.5176846 + 77 TORSION 7 6 11 8 3.1410431 179.9685155 + 78 TORSION 7 2 4 18 -3.1393014 -179.8687197 + 79 TORSION 7 6 1 15 3.1388864 179.8449437 + 80 TORSION 7 13 12 9 0.1509727 8.6500977 + 81 TORSION 8 11 10 14 0.0275914 1.5808707 + 82 TORSION 9 12 5 19 -2.1290620 -121.9862667 + 83 TORSION 9 12 5 21 2.0972893 120.1658230 + 84 TORSION 9 12 5 20 -0.0185901 -1.0651320 + 85 TORSION 11 6 1 15 -0.0145261 -0.8322856 + 86 TORSION 11 6 7 13 -0.0402764 -2.3076652 + 87 TORSION 13 12 5 19 1.0315145 59.1014249 + 88 TORSION 13 12 5 21 -1.0253196 -58.7464854 + 89 TORSION 13 12 5 20 -3.1411989 -179.9774404 + 90 TORSION 13 7 2 16 0.0535001 3.0653323 + 91 TORSION 15 1 3 17 -0.0036123 -0.2069677 + 92 TORSION 16 2 4 18 0.0034980 0.2004227 + 93 TORSION 17 3 4 18 -0.0016482 -0.0944357 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862532 * 1.3930968 * 2.4152927 * 5.8592441 + 2 CARB 2.7862532 * 0.0000000 2.4216217 * 1.3968007 * 4.6208309 + 3 CARB 1.3930968 * 2.4216217 * 0.0000000 1.4008340 * 6.4794143 + 4 CARB 2.4152927 * 1.3968007 * 1.4008340 * 0.0000000 5.9542968 + 5 CARB 5.8592441 4.6208309 6.4794143 5.9542968 0.0000000 + 6 CARB 1.4096362 * 2.4406371 * 2.4451293 * 2.8221308 * 4.4945864 + 7 CARB 2.4157049 * 1.3956832 * 2.7973662 * 2.4208887 * 3.7095388 + 8 OXYG 2.7972212 * 4.8454022 4.1901600 5.0415540 5.5807688 + 9 OXYG 4.4551733 3.6528385 5.0367801 4.7018454 2.4465075 * + 10 OXYG 3.6807532 4.3091434 4.8623362 5.1143264 3.4112062 + 11 CARB 2.4464178 * 3.8381395 3.7519366 4.2970060 4.4521133 + 12 CARB 4.5278090 3.4044136 5.1128225 4.6540447 1.4975708 * + 13 OXYG 3.7331753 2.3817425 * 4.2042041 3.6756155 2.3732062 * + 14 HYDR 4.3759694 5.2783998 5.6490828 6.0234763 3.9591897 + 15 HYDR 1.0836890 * 3.8697613 2.1596553 * 3.4047648 6.5854459 + 16 HYDR 3.8695053 1.0834789 * 3.4124144 2.1671895 * 4.5019045 + 17 HYDR 2.1506304 * 3.4070143 1.0844948 * 2.1624794 * 7.5583185 + 18 HYDR 3.4015778 2.1523188 * 2.1624661 * 1.0851379 * 6.7450129 + 19 HYDR 5.9010718 4.9915891 6.6663195 6.2807847 1.0942499 * + 20 HYDR 6.5770102 5.4559731 7.2376706 6.7531798 1.0901728 * + 21 HYDR 6.3401157 4.6562647 6.7734238 6.0467044 1.0950345 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4096362 * 2.4157049 * 2.7972212 * 4.4551733 3.6807532 + 2 CARB 2.4406371 * 1.3956832 * 4.8454022 3.6528385 4.3091434 + 3 CARB 2.4451293 * 2.7973662 * 4.1901600 5.0367801 4.8623362 + 4 CARB 2.8221308 * 2.4208887 * 5.0415540 4.7018454 5.1143264 + 5 CARB 4.4945864 3.7095388 5.5807688 2.4465075 * 3.4112062 + 6 CARB 0.0000000 1.4102480 * 2.4050671 * 3.3336969 2.4208933 * + 7 CARB 1.4102480 * 0.0000000 3.7072414 2.8019477 * 2.9154054 * + 8 OXYG 2.4050671 * 3.7072414 0.0000000 4.5733069 2.2730480 * + 9 OXYG 3.3336969 2.8019477 * 4.5733069 0.0000000 3.1172888 + 10 OXYG 2.4208933 * 2.9154054 * 2.2730480 * 3.1172888 0.0000000 + 11 CARB 1.4794477 * 2.5795103 * 1.2398271 * 3.5408393 1.3804254 * + 12 CARB 3.2317791 2.4485966 * 4.6139900 1.2250386 * 2.7682453 * + 13 OXYG 2.4766286 * 1.4099920 * 4.2922282 2.3123110 * 2.7001793 * + 14 HYDR 3.2517596 3.8879568 2.3225388 * 3.8009827 0.9821231 * + 15 HYDR 2.1399848 * 3.3888932 2.4122587 * 5.1429480 3.9521891 + 16 HYDR 3.4099022 2.1366765 * 5.7990730 3.8548736 4.9519757 + 17 HYDR 3.4233812 3.8818461 4.8165888 6.0295758 5.8042777 + 18 HYDR 3.9072493 3.4016228 6.1011867 5.5264512 6.1793198 + 19 HYDR 4.4956399 3.9193420 5.2552367 3.1388935 2.9908554 * + 20 HYDR 5.2321134 4.5491600 6.0993529 2.6140551 * 3.9687425 + 21 HYDR 5.0323708 4.0094427 6.4026722 3.1454557 4.2764035 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464178 * 4.5278090 3.7331753 4.3759694 1.0836890 * + 2 CARB 3.8381395 3.4044136 2.3817425 * 5.2783998 3.8697613 + 3 CARB 3.7519366 5.1128225 4.2042041 5.6490828 2.1596553 * + 4 CARB 4.2970060 4.6540447 3.6756155 6.0234763 3.4047648 + 5 CARB 4.4521133 1.4975708 * 2.3732062 * 3.9591897 6.5854459 + 6 CARB 1.4794477 * 3.2317791 2.4766286 * 3.2517596 2.1399848 * + 7 CARB 2.5795103 * 2.4485966 * 1.4099920 * 3.8879568 3.3888932 + 8 OXYG 1.2398271 * 4.6139900 4.2922282 2.3225388 * 2.4122587 * + 9 OXYG 3.5408393 1.2250386 * 2.3123110 * 3.8009827 5.1429480 + 10 OXYG 1.3804254 * 2.7682453 * 2.7001793 * 0.9821231 * 3.9521891 + 11 CARB 0.0000000 3.4407703 3.0532907 1.9326189 * 2.5814932 * + 12 CARB 3.4407703 0.0000000 1.4069777 * 3.5413244 5.2931001 + 13 OXYG 3.0532907 1.4069777 * 0.0000000 3.6404381 4.6079058 + 14 HYDR 1.9326189 * 3.5413244 3.6404381 0.0000000 4.4443197 + 15 HYDR 2.5814932 * 5.2931001 4.6079058 4.4443197 0.0000000 + 16 HYDR 4.7112684 3.4860692 2.5549377 * 5.9339847 4.9528560 + 17 HYDR 4.5969405 6.1768459 5.2884958 6.5259803 2.4904472 * + 18 HYDR 5.3818320 5.4926719 4.5330715 7.0988960 4.3082450 + 19 HYDR 4.2003684 2.1241148 * 2.6134146 * 3.3962330 6.5297133 + 20 HYDR 5.0599911 2.1286672 * 3.3148607 4.3531234 7.2434911 + 21 HYDR 5.2178335 2.1403316 * 2.6297694 * 4.8993792 7.1691440 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8695053 2.1506304 * 3.4015778 5.9010718 6.5770102 + 2 CARB 1.0834789 * 3.4070143 2.1523188 * 4.9915891 5.4559731 + 3 CARB 3.4124144 1.0844948 * 2.1624661 * 6.6663195 7.2376706 + 4 CARB 2.1671895 * 2.1624794 * 1.0851379 * 6.2807847 6.7531798 + 5 CARB 4.5019045 7.5583185 6.7450129 1.0942499 * 1.0901728 * + 6 CARB 3.4099022 3.4233812 3.9072493 4.4956399 5.2321134 + 7 CARB 2.1366765 * 3.8818461 3.4016228 3.9193420 4.5491600 + 8 OXYG 5.7990730 4.8165888 6.1011867 5.2552367 6.0993529 + 9 OXYG 3.8548736 6.0295758 5.5264512 3.1388935 2.6140551 * + 10 OXYG 4.9519757 5.8042777 6.1793198 2.9908554 * 3.9687425 + 11 CARB 4.7112684 4.5969405 5.3818320 4.2003684 5.0599911 + 12 CARB 3.4860692 6.1768459 5.4926719 2.1241148 * 2.1286672 * + 13 OXYG 2.5549377 * 5.2884958 4.5330715 2.6134146 * 3.3148607 + 14 HYDR 5.9339847 6.5259803 7.0988960 3.3962330 4.3531234 + 15 HYDR 4.9528560 2.4904472 * 4.3082450 6.5297133 7.2434911 + 16 HYDR 0.0000000 4.3157894 2.4978112 * 4.9996713 5.3340842 + 17 HYDR 4.3157894 0.0000000 2.4981280 * 7.7402328 8.2985883 + 18 HYDR 2.4978112 * 2.4981280 * 0.0000000 7.1430929 7.5357666 + 19 HYDR 4.9996713 7.7402328 7.1430929 0.0000000 1.7927263 * + 20 HYDR 5.3340842 8.2985883 7.5357666 1.7927263 * 0.0000000 + 21 HYDR 4.2959037 7.8518713 6.7118270 1.7653116 * 1.7891846 * + + 21 HYDR + + 1 CARB 6.3401157 + 2 CARB 4.6562647 + 3 CARB 6.7734238 + 4 CARB 6.0467044 + 5 CARB 1.0950345 * + 6 CARB 5.0323708 + 7 CARB 4.0094427 + 8 OXYG 6.4026722 + 9 OXYG 3.1454557 + 10 OXYG 4.2764035 + 11 CARB 5.2178335 + 12 CARB 2.1403316 * + 13 OXYG 2.6297694 * + 14 HYDR 4.8993792 + 15 HYDR 7.1691440 + 16 HYDR 4.2959037 + 17 HYDR 7.8518713 + 18 HYDR 6.7118270 + 19 HYDR 1.7653116 * + 20 HYDR 1.7891846 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3004.3 ( 50.1 MIN) + TOTAL WALL CLOCK TIME= 3004.5 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3004.3 ( 50.1 MIN) + TOTAL WALL CLOCK TIME= 3004.5 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447244500 -648.1447244500 0.004438034 0.002114744 0.000000000 1.000000000 25766208 595389 + 2 1 0 -648.1448466902 -0.0001222402 0.002157004 0.000621147 0.000000000 1.000000000 23935680 724382 + 3 2 0 -648.1448397521 0.0000069381 0.001314839 0.001408396 0.000000000 1.000000000 22549089 765771 + 4 3 0 -648.1448506684 -0.0000109163 0.000372552 0.000169552 0.000000000 1.000000000 21969332 782078 + 5 4 0 -648.1448509116 -0.0000002432 0.000099192 0.000055489 0.000000000 1.000000000 20100970 830357 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464211392 -0.0015702276 0.003721231 0.001166962 25766175 595408 + 7 6 0 -648.1464529167 -0.0000317775 0.001971958 0.000703447 23771182 729731 + 8 7 0 -648.1464485456 0.0000043710 0.001108789 0.001218116 22412547 770052 + 9 8 0 -648.1464563770 -0.0000078314 0.000290603 0.000124412 21756917 787884 + 10 9 0 -648.1464565954 -0.0000002184 0.000054481 0.000034895 19956970 833716 + 11 10 0 -648.1464566141 -0.0000000187 0.000032525 0.000022024 18777516 860568 + 12 11 0 -648.1464566172 -0.0000000031 0.000011413 0.000011130 17363342 892880 + 13 12 0 -648.1464566179 -0.0000000007 0.000003496 0.000003302 15806650 926818 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464566179 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219155439 + TOTAL ELECTRON NUMBER = 94.0000422734 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.74 TOTAL CPU TIME = 3146.0 ( 52.4 MIN) + TOTAL WALL CLOCK TIME= 3146.2 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3146.2 ( 52.4 MIN) + TOTAL WALL CLOCK TIME= 3146.4 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 3180.0 ( 53.0 MIN) + TOTAL WALL CLOCK TIME= 3180.2 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 3183.3 ( 53.1 MIN) + TOTAL WALL CLOCK TIME= 3183.5 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 17 ENERGY= -648.1464566 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0008117 -0.0003980 0.0002662 + 2 CARBON 6.0 -0.0006468 -0.0003257 -0.0000882 + 3 CARBON 6.0 0.0001933 0.0002428 -0.0000331 + 4 CARBON 6.0 0.0002022 -0.0000040 -0.0000100 + 5 CARBON 6.0 -0.0003401 -0.0000493 0.0003457 + 6 CARBON 6.0 0.0002183 0.0001324 -0.0000723 + 7 CARBON 6.0 0.0005160 0.0000915 0.0000008 + 8 OXYGEN 8.0 -0.0000794 0.0001114 -0.0001632 + 9 OXYGEN 8.0 -0.0000199 0.0002087 -0.0000387 + 10 OXYGEN 8.0 0.0000435 -0.0000370 0.0001600 + 11 CARBON 6.0 -0.0000387 -0.0003064 -0.0001359 + 12 CARBON 6.0 0.0002926 -0.0000239 -0.0000851 + 13 OXYGEN 8.0 -0.0003028 0.0000395 0.0000922 + 14 HYDROGEN 1.0 -0.0000158 0.0000820 0.0000564 + 15 HYDROGEN 1.0 0.0003282 0.0001962 -0.0000351 + 16 HYDROGEN 1.0 0.0002152 0.0000986 -0.0000021 + 17 HYDROGEN 1.0 -0.0000012 -0.0000801 -0.0000525 + 18 HYDROGEN 1.0 0.0000189 0.0000016 0.0000751 + 19 HYDROGEN 1.0 0.0000910 0.0001115 -0.0001980 + 20 HYDROGEN 1.0 0.0000594 -0.0000271 0.0000254 + 21 HYDROGEN 1.0 0.0000777 -0.0000646 -0.0001076 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6173559 -0.0000279 + 2 SYM.CRD. 1.1638641 -0.0000227 + 3 SYM.CRD. 0.0390602 0.0002147 + 4 SYM.CRD. -1.1784116 0.0002483 + 5 SYM.CRD. 1.4023470 -0.0001025 + 6 SYM.CRD. -2.8948908 -0.0002503 + 7 SYM.CRD. 0.9611144 -0.0001554 + 8 SYM.CRD. 0.0859865 -0.0000214 + 9 SYM.CRD. 1.4967680 0.0000402 + 10 SYM.CRD. 0.8349142 0.0000295 + 11 SYM.CRD. 0.2630552 -0.0000554 + 12 SYM.CRD. -0.3791243 -0.0002118 + 13 SYM.CRD. -2.8139207 0.0001221 + 14 SYM.CRD. 0.2616224 0.0001110 + 15 SYM.CRD. 1.4093455 0.0000984 + 16 SYM.CRD. 1.7658526 -0.0001340 + 17 SYM.CRD. 1.3844283 -0.0001955 + 18 SYM.CRD. -1.2186988 0.0001496 + 19 SYM.CRD. -0.0567094 -0.0000499 + 20 SYM.CRD. -1.6991788 0.0001048 + 21 SYM.CRD. -1.1379094 -0.0001172 + 22 SYM.CRD. -0.3734119 0.0000212 + 23 SYM.CRD. -1.7989233 -0.0000192 + 24 SYM.CRD. 0.7432623 0.0000858 + 25 SYM.CRD. -0.1760307 -0.0001651 + 26 SYM.CRD. -0.3374387 0.0000136 + 27 SYM.CRD. 1.3937819 0.0000497 + 28 SYM.CRD. 0.2341857 -0.0002183 + 29 SYM.CRD. -0.5102101 0.0001274 + 30 SYM.CRD. -1.4863542 0.0000946 + 31 SYM.CRD. 0.2328769 -0.0001052 + 32 SYM.CRD. -0.4268212 -0.0000689 + 33 SYM.CRD. 0.3701826 -0.0000054 + 34 SYM.CRD. 0.0209834 0.0000899 + 35 SYM.CRD. -0.6560669 -0.0000894 + 36 SYM.CRD. 0.5675916 -0.0000795 + 37 SYM.CRD. -0.0250468 0.0000146 + 38 SYM.CRD. 0.2895060 0.0001263 + 39 SYM.CRD. -0.8786102 -0.0000224 + 40 SYM.CRD. -0.2840579 -0.0000464 + 41 SYM.CRD. -0.1907536 -0.0001172 + 42 SYM.CRD. 0.9970210 0.0000374 + 43 SYM.CRD. 0.2633463 -0.0004113 + 44 SYM.CRD. -0.1077225 -0.0002933 + 45 SYM.CRD. 0.0491332 0.0004425 + 46 SYM.CRD. 0.1316330 0.0002944 + 47 SYM.CRD. 0.0126414 -0.0000616 + 48 SYM.CRD. 0.6043575 0.0000681 + 49 SYM.CRD. -0.4739271 -0.0000424 + 50 SYM.CRD. -0.4098750 0.0000091 + 51 SYM.CRD. -0.6799285 0.0001652 + 52 SYM.CRD. 0.4790517 -0.0000891 + 53 SYM.CRD. 0.4923965 0.0002129 + 54 SYM.CRD. -0.1263898 -0.0000172 + 55 SYM.CRD. 0.7242814 0.0000266 + 56 SYM.CRD. 0.6094405 0.0000097 + 57 SYM.CRD. 0.4599398 0.0000207 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0008087 RMS GRADIENT = 0.0002133 + + NSERCH: 17 E= -648.1464566179 GRAD. MAX= 0.0008087 R.M.S.= 0.0002133 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000063322 + PREDICTED ENERGY CHANGE WAS -0.0000041826 RATIO= 1.514 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.027681 + RADIUS OF STEP TAKEN= 0.02768 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00016910 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0913807974 -0.1949969274 0.3247533984 + CARBON 6.0 0.7980932378 2.0739699733 -0.6452455599 + CARBON 6.0 2.8342900269 0.9427164098 0.0165078840 + CARBON 6.0 2.1848463559 2.0815718740 -0.4763047884 + CARBON 6.0 -3.6438979050 0.9268461028 -0.0949434983 + CARBON 6.0 0.6925274747 -0.2291104779 0.1557188699 + CARBON 6.0 0.0583258924 0.9337623051 -0.3290173228 + OXYGEN 8.0 0.6362109336 -2.5083519300 0.9212682302 + OXYGEN 8.0 -1.9285194096 1.1808833185 1.6306936563 + OXYGEN 8.0 -1.3281481719 -1.5548828696 0.2901381960 + CARBON 6.0 0.0363544777 -1.5113829294 0.4931576232 + CARBON 6.0 -2.2572592873 1.0442433235 0.4584391931 + OXYGEN 8.0 -1.3249652509 0.9973172864 -0.5939174087 + HYDROGEN 1.0 -1.6567122978 -2.4411741930 0.5567779293 + HYDROGEN 1.0 2.5749024568 -1.0890941517 0.7005195001 + HYDROGEN 1.0 0.2730588689 2.9431941195 -1.0230314881 + HYDROGEN 1.0 3.9097087292 0.9406267815 0.1564897584 + HYDROGEN 1.0 2.7519171326 2.9730124339 -0.7238677829 + HYDROGEN 1.0 -3.7332667529 -0.0183244643 -0.6390971974 + HYDROGEN 1.0 -4.3679833519 0.9638025875 0.7192269446 + HYDROGEN 1.0 -3.8400777488 1.7363141957 -0.8057377120 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0478939 1.0836989 + 2 STRETCH 1 6 2.6634594 1.4094421 + 3 STRETCH 1 3 2.6329797 1.3933130 + 4 STRETCH 2 7 2.6370512 1.3954675 + 5 STRETCH 2 4 2.6399972 1.3970265 + 6 STRETCH 2 16 2.0474847 1.0834823 + 7 STRETCH 3 4 2.6467184 1.4005832 + 8 STRETCH 3 17 2.0493943 1.0844928 + 9 STRETCH 4 18 2.0506122 1.0851373 + 10 STRETCH 5 20 2.0601819 1.0902014 + 11 STRETCH 5 12 2.8300381 1.4975918 + 12 STRETCH 5 21 2.0691883 1.0949674 + 13 STRETCH 5 19 2.0678796 1.0942748 + 14 STRETCH 6 11 2.7956774 1.4794089 + 15 STRETCH 6 7 2.6654208 1.4104800 + 16 STRETCH 7 13 2.6642494 1.4098602 + 17 STRETCH 8 11 2.3428439 1.2397797 + 18 STRETCH 9 12 2.3151426 1.2251208 + 19 STRETCH 10 14 1.8559413 0.9821219 + 20 STRETCH 10 11 2.6082166 1.3802089 + 21 STRETCH 12 13 2.6582935 1.4067084 + 22 BEND 1 3 17 2.0927860 119.9078043 + 23 BEND 1 3 4 2.0881314 119.6411186 + 24 BEND 1 6 11 2.0195341 115.7107790 + 25 BEND 1 6 7 2.0572780 117.8733486 + 26 BEND 2 7 13 2.0271970 116.1498334 + 27 BEND 2 4 3 2.0925612 119.8949270 + 28 BEND 2 7 6 2.1096588 120.8745472 + 29 BEND 2 4 18 2.0893429 119.7105325 + 30 BEND 3 1 6 2.1204848 121.4948270 + 31 BEND 3 1 15 2.1088915 120.8305798 + 32 BEND 3 4 18 2.1012703 120.3939170 + 33 BEND 4 3 17 2.1022640 120.4508537 + 34 BEND 4 2 16 2.1162626 121.2529132 + 35 BEND 4 2 7 2.0981699 120.2162779 + 36 BEND 5 12 13 1.9119753 109.5481161 + 37 BEND 5 12 9 2.2278231 127.6448588 + 38 BEND 6 11 8 2.1665769 124.1357105 + 39 BEND 6 7 13 2.1446820 122.8812246 + 40 BEND 6 1 15 2.0537998 117.6740634 + 41 BEND 6 11 10 2.0177901 115.6108583 + 42 BEND 7 13 12 2.1073788 120.7439112 + 43 BEND 7 6 11 2.2062565 126.4091847 + 44 BEND 7 2 16 2.0687513 118.5307191 + 45 BEND 8 11 10 2.0987700 120.2506616 + 46 BEND 9 12 13 2.1432548 122.7994534 + 47 BEND 11 10 14 1.8957290 108.6172689 + 48 BEND 12 5 19 1.9040062 109.0915184 + 49 BEND 12 5 21 1.9260297 110.3533749 + 50 BEND 12 5 20 1.9138397 109.6549365 + 51 BEND 19 5 21 1.8766381 107.5234409 + 52 BEND 19 5 20 1.9245317 110.2675419 + 53 BEND 20 5 21 1.9184898 109.9213698 + 54 TORSION 1 6 7 13 3.0908295 177.0914847 + 55 TORSION 1 3 4 18 -3.1375455 -179.7681142 + 56 TORSION 1 6 7 2 0.0132930 0.7616329 + 57 TORSION 1 3 4 2 0.0090749 0.5199527 + 58 TORSION 1 6 11 10 -3.1101489 -178.1984058 + 59 TORSION 1 6 11 8 0.0208661 1.1955377 + 60 TORSION 2 7 6 11 -3.1111053 -178.2532029 + 61 TORSION 2 4 3 17 -3.1355210 -179.6521216 + 62 TORSION 2 7 13 12 -1.9260015 -110.3517577 + 63 TORSION 3 1 6 7 -0.0081012 -0.4641654 + 64 TORSION 3 4 2 16 3.1395921 179.8853764 + 65 TORSION 3 4 2 7 -0.0039315 -0.2252593 + 66 TORSION 3 1 6 11 3.1181330 178.6558624 + 67 TORSION 4 2 7 13 -3.0891445 -176.9949393 + 68 TORSION 4 3 1 15 3.1339118 179.5599197 + 69 TORSION 4 2 7 6 -0.0074749 -0.4282794 + 70 TORSION 4 3 1 6 -0.0029512 -0.1690925 + 71 TORSION 5 12 13 7 -3.0137334 -172.6742022 + 72 TORSION 6 11 10 14 -3.1280970 -179.2267539 + 73 TORSION 6 7 13 12 1.2768356 73.1572896 + 74 TORSION 6 7 2 16 3.1322388 179.4640664 + 75 TORSION 6 1 3 17 -3.1415571 -179.9979640 + 76 TORSION 7 6 11 10 0.0145741 0.8350333 + 77 TORSION 7 6 11 8 -3.1375963 -179.7710233 + 78 TORSION 7 2 4 18 -3.1405310 -179.9391734 + 79 TORSION 7 6 1 15 3.1380773 179.7985858 + 80 TORSION 7 13 12 9 0.1441132 8.2570789 + 81 TORSION 8 11 10 14 0.0236311 1.3539609 + 82 TORSION 9 12 5 19 -2.1258055 -121.7996841 + 83 TORSION 9 12 5 21 2.0992887 120.2803808 + 84 TORSION 9 12 5 20 -0.0164894 -0.9447734 + 85 TORSION 11 6 1 15 -0.0188738 -1.0813864 + 86 TORSION 11 6 7 13 -0.0335688 -1.9233511 + 87 TORSION 13 12 5 19 1.0330421 59.1889511 + 88 TORSION 13 12 5 21 -1.0250490 -58.7309840 + 89 TORSION 13 12 5 20 -3.1408271 -179.9561382 + 90 TORSION 13 7 2 16 0.0505693 2.8974065 + 91 TORSION 15 1 3 17 -0.0046941 -0.2689518 + 92 TORSION 16 2 4 18 0.0029926 0.1714623 + 93 TORSION 17 3 4 18 0.0010439 0.0598115 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7859830 * 1.3933130 * 2.4152009 * 5.8590186 + 2 CARB 2.7859830 * 0.0000000 2.4215180 * 1.3970265 * 4.6206072 + 3 CARB 1.3933130 * 2.4215180 * 0.0000000 1.4005832 * 6.4791660 + 4 CARB 2.4152009 * 1.3970265 * 1.4005832 * 0.0000000 5.9542495 + 5 CARB 5.8590186 4.6206072 6.4791660 5.9542495 0.0000000 + 6 CARB 1.4094421 * 2.4406695 * 2.4453435 * 2.8223612 * 4.4948473 + 7 CARB 2.4155384 * 1.3954675 * 2.7973996 * 2.4210018 * 3.7096225 + 8 OXYG 2.7973131 * 4.8453942 4.1904672 5.0417142 5.5814517 + 9 OXYG 4.4450111 3.6622288 5.0345479 4.7085518 2.4464018 * + 10 OXYG 3.6801721 4.3086446 4.8619716 5.1139386 3.4161328 + 11 CARB 2.4462962 * 3.8380937 3.7520983 4.2971152 4.4536593 + 12 CARB 4.5237439 3.4078785 5.1117008 4.6564041 1.4975918 * + 13 OXYG 3.7332278 2.3810067 * 4.2041652 3.6753528 2.3730550 * + 14 HYDR 4.3757685 5.2780164 5.6490450 6.0232935 3.9644934 + 15 HYDR 1.0836989 * 3.8695102 2.1594925 * 3.4044357 6.5856096 + 16 HYDR 3.8692456 1.0834823 * 3.4121047 2.1670797 * 4.5021725 + 17 HYDR 2.1504117 * 3.4072566 1.0844928 * 2.1627147 * 7.5578027 + 18 HYDR 3.4017933 2.1521818 * 2.1626473 * 1.0851373 * 6.7445380 + 19 HYDR 5.9064998 4.9910878 6.6697991 6.2817298 1.0942748 * + 20 HYDR 6.5743297 5.4573441 7.2365047 6.7541307 1.0902014 * + 21 HYDR 6.3395720 4.6532139 6.7714895 6.0437935 1.0949674 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4094421 * 2.4155384 * 2.7973131 * 4.4450111 3.6801721 + 2 CARB 2.4406695 * 1.3954675 * 4.8453942 3.6622288 4.3086446 + 3 CARB 2.4453435 * 2.7973996 * 4.1904672 5.0345479 4.8619716 + 4 CARB 2.8223612 * 2.4210018 * 5.0417142 4.7085518 5.1139386 + 5 CARB 4.4948473 3.7096225 5.5814517 2.4464018 * 3.4161328 + 6 CARB 0.0000000 1.4104800 * 2.4050320 * 3.3216743 2.4205105 * + 7 CARB 1.4104800 * 0.0000000 3.7074675 2.8016228 * 2.9153076 * + 8 OXYG 2.4050320 * 3.7074675 0.0000000 4.5488002 2.2729133 * + 9 OXYG 3.3216743 2.8016228 * 4.5488002 0.0000000 3.1051491 + 10 OXYG 2.4205105 * 2.9153076 * 2.2729133 * 3.1051491 0.0000000 + 11 CARB 1.4794089 * 2.5797654 * 1.2397797 * 3.5217915 1.3802089 * + 12 CARB 3.2271212 2.4483114 * 4.6051399 1.2251208 * 2.7653263 * + 13 OXYG 2.4771670 * 1.4098602 * 4.2932175 2.3123297 * 2.7009795 * + 14 HYDR 3.2516153 3.8879539 2.3226844 * 3.7876741 0.9821219 * + 15 HYDR 2.1400269 * 3.3889603 2.4127883 * 5.1282385 3.9521103 + 16 HYDR 3.4101206 2.1367223 * 5.7992702 3.8723305 4.9518658 + 17 HYDR 3.4232355 3.8818699 4.8162359 6.0262682 5.8034968 + 18 HYDR 3.9074736 3.4014529 6.1014786 5.5373435 6.1787520 + 19 HYDR 4.5015351 3.9215805 5.2656730 3.1380189 3.0015139 + 20 HYDR 5.2296609 4.5488385 6.0941479 2.6132126 * 3.9709560 + 21 HYDR 5.0330709 4.0086036 6.4060050 3.1462289 4.2828393 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462962 * 4.5237439 3.7332278 4.3757685 1.0836989 * + 2 CARB 3.8380937 3.4078785 2.3810067 * 5.2780164 3.8695102 + 3 CARB 3.7520983 5.1117008 4.2041652 5.6490450 2.1594925 * + 4 CARB 4.2971152 4.6564041 3.6753528 6.0232935 3.4044357 + 5 CARB 4.4536593 1.4975918 * 2.3730550 * 3.9644934 6.5856096 + 6 CARB 1.4794089 * 3.2271212 2.4771670 * 3.2516153 2.1400269 * + 7 CARB 2.5797654 * 2.4483114 * 1.4098602 * 3.8879539 3.3889603 + 8 OXYG 1.2397797 * 4.6051399 4.2932175 2.3226844 * 2.4127883 * + 9 OXYG 3.5217915 1.2251208 * 2.3123297 * 3.7876741 5.1282385 + 10 OXYG 1.3802089 * 2.7653263 * 2.7009795 * 0.9821219 * 3.9521103 + 11 CARB 0.0000000 3.4341076 3.0542594 1.9326237 * 2.5817732 * + 12 CARB 3.4341076 0.0000000 1.4067084 * 3.5381439 5.2876761 + 13 OXYG 3.0542594 1.4067084 * 0.0000000 3.6410685 4.6084322 + 14 HYDR 1.9326237 * 3.5381439 3.6410685 0.0000000 4.4446986 + 15 HYDR 2.5817732 * 5.2876761 4.6084322 4.4446986 0.0000000 + 16 HYDR 4.7114876 3.4933193 2.5542624 * 5.9339057 4.9526216 + 17 HYDR 4.5965824 6.1752250 5.2884909 6.5254771 2.4894665 * + 18 HYDR 5.3819358 5.4963486 4.5322432 7.0985550 4.3082390 + 19 HYDR 4.2096637 2.1242021 * 2.6140936 * 3.4076967 6.5371339 + 20 HYDR 5.0572564 2.1282944 * 3.3144276 4.3555995 7.2400551 + 21 HYDR 5.2212443 2.1406587 * 2.6299763 * 4.9066223 7.1696384 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8692456 2.1504117 * 3.4017933 5.9064998 6.5743297 + 2 CARB 1.0834823 * 3.4072566 2.1521818 * 4.9910878 5.4573441 + 3 CARB 3.4121047 1.0844928 * 2.1626473 * 6.6697991 7.2365047 + 4 CARB 2.1670797 * 2.1627147 * 1.0851373 * 6.2817298 6.7541307 + 5 CARB 4.5021725 7.5578027 6.7445380 1.0942748 * 1.0902014 * + 6 CARB 3.4101206 3.4232355 3.9074736 4.5015351 5.2296609 + 7 CARB 2.1367223 * 3.8818699 3.4014529 3.9215805 4.5488385 + 8 OXYG 5.7992702 4.8162359 6.1014786 5.2656730 6.0941479 + 9 OXYG 3.8723305 6.0262682 5.5373435 3.1380189 2.6132126 * + 10 OXYG 4.9518658 5.8034968 6.1787520 3.0015139 3.9709560 + 11 CARB 4.7114876 4.5965824 5.3819358 4.2096637 5.0572564 + 12 CARB 3.4933193 6.1752250 5.4963486 2.1242021 * 2.1282944 * + 13 OXYG 2.5542624 * 5.2884909 4.5322432 2.6140936 * 3.3144276 + 14 HYDR 5.9339057 6.5254771 7.0985550 3.4076967 4.3555995 + 15 HYDR 4.9526216 2.4894665 * 4.3082390 6.5371339 7.2400551 + 16 HYDR 0.0000000 4.3158740 2.4970235 * 4.9968633 5.3378580 + 17 HYDR 4.3158740 0.0000000 2.4992203 * 7.7438763 8.2968305 + 18 HYDR 2.4970235 * 2.4992203 * 0.0000000 7.1423310 7.5374020 + 19 HYDR 4.9968633 7.7438763 7.1423310 0.0000000 1.7923401 * + 20 HYDR 5.3378580 8.2968305 7.5374020 1.7923401 * 0.0000000 + 21 HYDR 4.2920471 7.8497255 6.7074974 1.7657674 * 1.7891271 * + + 21 HYDR + + 1 CARB 6.3395720 + 2 CARB 4.6532139 + 3 CARB 6.7714895 + 4 CARB 6.0437935 + 5 CARB 1.0949674 * + 6 CARB 5.0330709 + 7 CARB 4.0086036 + 8 OXYG 6.4060050 + 9 OXYG 3.1462289 + 10 OXYG 4.2828393 + 11 CARB 5.2212443 + 12 CARB 2.1406587 * + 13 OXYG 2.6299763 * + 14 HYDR 4.9066223 + 15 HYDR 7.1696384 + 16 HYDR 4.2920471 + 17 HYDR 7.8497255 + 18 HYDR 6.7074974 + 19 HYDR 1.7657674 * + 20 HYDR 1.7891271 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3183.3 ( 53.1 MIN) + TOTAL WALL CLOCK TIME= 3183.5 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3183.3 ( 53.1 MIN) + TOTAL WALL CLOCK TIME= 3183.6 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445590991 -648.1445590991 0.008498212 0.003855106 0.000000000 1.000000000 25775296 595320 + 2 1 0 -648.1448664790 -0.0003073799 0.002190132 0.000551107 0.000000000 1.000000000 24092334 719599 + 3 2 0 -648.1448603844 0.0000060945 0.001447428 0.001408530 0.000000000 1.000000000 22703704 761340 + 4 3 0 -648.1448724545 -0.0000120701 0.000480128 0.000238094 0.000000000 1.000000000 22120697 777902 + 5 4 0 -648.1448727324 -0.0000002780 0.000157079 0.000087255 0.000000000 1.000000000 20379743 823384 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464301528 -0.0015574203 0.003684208 0.001178279 25775221 595345 + 7 6 0 -648.1464614027 -0.0000312499 0.001985327 0.000716287 23776097 729827 + 8 7 0 -648.1464570321 0.0000043705 0.001129845 0.001222859 22426302 769891 + 9 8 0 -648.1464650071 -0.0000079749 0.000291240 0.000125415 21776745 787546 + 10 9 0 -648.1464652343 -0.0000002273 0.000054497 0.000033834 19978782 833387 + 11 10 0 -648.1464652519 -0.0000000176 0.000032489 0.000022589 18769600 860771 + 12 11 0 -648.1464652552 -0.0000000033 0.000011190 0.000011035 17372240 892769 + 13 12 0 -648.1464652559 -0.0000000007 0.000003468 0.000003251 15806332 926681 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464652559 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221816411 + TOTAL ELECTRON NUMBER = 94.0000604978 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.82 TOTAL CPU TIME = 3325.2 ( 55.4 MIN) + TOTAL WALL CLOCK TIME= 3325.4 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3325.4 ( 55.4 MIN) + TOTAL WALL CLOCK TIME= 3325.6 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 3359.2 ( 56.0 MIN) + TOTAL WALL CLOCK TIME= 3359.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 3362.4 ( 56.0 MIN) + TOTAL WALL CLOCK TIME= 3362.6 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 18 ENERGY= -648.1464653 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0009572 -0.0005236 0.0000850 + 2 CARBON 6.0 -0.0008686 -0.0004278 0.0000156 + 3 CARBON 6.0 0.0002071 0.0004646 -0.0001311 + 4 CARBON 6.0 0.0004020 -0.0001021 0.0000540 + 5 CARBON 6.0 -0.0002798 -0.0000091 0.0001650 + 6 CARBON 6.0 0.0002286 0.0000754 0.0002679 + 7 CARBON 6.0 0.0004965 0.0003459 -0.0002111 + 8 OXYGEN 8.0 -0.0001287 0.0001844 -0.0001219 + 9 OXYGEN 8.0 -0.0000129 0.0000904 0.0000797 + 10 OXYGEN 8.0 0.0001474 0.0000541 0.0003406 + 11 CARBON 6.0 -0.0000602 -0.0003999 -0.0003341 + 12 CARBON 6.0 0.0003485 0.0001087 -0.0002437 + 13 OXYGEN 8.0 -0.0003012 -0.0001037 0.0001944 + 14 HYDROGEN 1.0 -0.0000194 0.0000341 -0.0000379 + 15 HYDROGEN 1.0 0.0003685 0.0002244 -0.0000050 + 16 HYDROGEN 1.0 0.0002649 0.0001099 -0.0000454 + 17 HYDROGEN 1.0 -0.0000146 -0.0001191 0.0000503 + 18 HYDROGEN 1.0 -0.0000232 0.0000103 0.0000082 + 19 HYDROGEN 1.0 0.0000861 0.0000794 -0.0001315 + 20 HYDROGEN 1.0 0.0000689 -0.0000555 0.0000488 + 21 HYDROGEN 1.0 0.0000474 -0.0000406 -0.0000478 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6857053 -0.0001797 + 2 SYM.CRD. 1.1926815 -0.0000483 + 3 SYM.CRD. 0.1201955 0.0000685 + 4 SYM.CRD. -0.9391335 0.0000872 + 5 SYM.CRD. 1.4619208 -0.0001621 + 6 SYM.CRD. -2.8061274 -0.0001964 + 7 SYM.CRD. 1.0342307 -0.0001226 + 8 SYM.CRD. 0.1251635 -0.0000827 + 9 SYM.CRD. 1.5084356 0.0000024 + 10 SYM.CRD. 0.8176855 -0.0000182 + 11 SYM.CRD. 0.2445992 -0.0000976 + 12 SYM.CRD. -0.4384446 -0.0002011 + 13 SYM.CRD. -2.8776772 0.0001265 + 14 SYM.CRD. 0.2427570 0.0001360 + 15 SYM.CRD. 1.3389870 0.0000939 + 16 SYM.CRD. 1.6340176 -0.0002226 + 17 SYM.CRD. 0.2956493 -0.0002464 + 18 SYM.CRD. -0.3000638 0.0001840 + 19 SYM.CRD. 0.2971272 -0.0000113 + 20 SYM.CRD. -1.3421106 0.0000453 + 21 SYM.CRD. -1.0648702 -0.0001462 + 22 SYM.CRD. -0.9239538 -0.0000463 + 23 SYM.CRD. -1.4809504 0.0000185 + 24 SYM.CRD. 0.9180136 0.0000770 + 25 SYM.CRD. -0.1096566 -0.0001078 + 26 SYM.CRD. -0.3158997 -0.0000011 + 27 SYM.CRD. 2.2171395 0.0000636 + 28 SYM.CRD. 0.2702752 -0.0002463 + 29 SYM.CRD. -0.4715925 0.0002939 + 30 SYM.CRD. -1.9193111 0.0000066 + 31 SYM.CRD. 0.2969236 -0.0000851 + 32 SYM.CRD. -0.3569800 -0.0000702 + 33 SYM.CRD. 0.3374756 -0.0000228 + 34 SYM.CRD. 0.0432477 0.0000494 + 35 SYM.CRD. -0.7043793 -0.0000490 + 36 SYM.CRD. 0.5435385 -0.0000448 + 37 SYM.CRD. -0.0523295 0.0000337 + 38 SYM.CRD. 0.2955146 0.0000585 + 39 SYM.CRD. -0.6691841 0.0000668 + 40 SYM.CRD. -0.1295214 -0.0000134 + 41 SYM.CRD. -0.0555480 -0.0002472 + 42 SYM.CRD. 0.1036833 0.0001409 + 43 SYM.CRD. 0.2386687 -0.0005687 + 44 SYM.CRD. -0.0089309 -0.0003877 + 45 SYM.CRD. 0.1691353 0.0005512 + 46 SYM.CRD. 0.1516128 0.0002201 + 47 SYM.CRD. 0.0554560 -0.0000401 + 48 SYM.CRD. 0.8941832 0.0001235 + 49 SYM.CRD. -0.2582686 -0.0001680 + 50 SYM.CRD. -0.6737363 0.0000037 + 51 SYM.CRD. -1.3604786 0.0001951 + 52 SYM.CRD. 0.4176255 0.0000072 + 53 SYM.CRD. 0.6442838 0.0001449 + 54 SYM.CRD. -0.1487654 0.0000826 + 55 SYM.CRD. 0.9866228 0.0000264 + 56 SYM.CRD. 0.7407550 0.0000760 + 57 SYM.CRD. 0.1131138 -0.0000812 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0009547 RMS GRADIENT = 0.0002637 + + NSERCH: 18 E= -648.1464652559 GRAD. MAX= 0.0009547 R.M.S.= 0.0002637 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000086380 + PREDICTED ENERGY CHANGE WAS -0.0000059423 RATIO= 1.454 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.030764 + RADIUS OF STEP TAKEN= 0.03076 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00016713 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904510818 -0.1925222814 0.3283402885 + CARBON 6.0 0.7990286014 2.0728537252 -0.6518374374 + CARBON 6.0 2.8340718370 0.9435483893 0.0164208995 + CARBON 6.0 2.1856428832 2.0802229913 -0.4827173336 + CARBON 6.0 -3.6442128968 0.9373333825 -0.0932222005 + CARBON 6.0 0.6915232018 -0.2267991716 0.1585066689 + CARBON 6.0 0.0579981670 0.9346290218 -0.3306957838 + OXYGEN 8.0 0.6339051921 -2.5029667524 0.9330281668 + OXYGEN 8.0 -1.9264286688 1.1620137266 1.6338953837 + OXYGEN 8.0 -1.3264787978 -1.5574774933 0.2777852819 + CARBON 6.0 0.0355732768 -1.5091710836 0.4953338301 + CARBON 6.0 -2.2566637877 1.0412621631 0.4603319581 + OXYGEN 8.0 -1.3253418959 1.0008273715 -0.5932131913 + HYDROGEN 1.0 -1.6545183675 -2.4450580105 0.5405731773 + HYDROGEN 1.0 2.5719134761 -1.0859326212 0.7084662429 + HYDROGEN 1.0 0.2740623032 2.9402517072 -1.0339814480 + HYDROGEN 1.0 3.9091731491 0.9420478814 0.1588725357 + HYDROGEN 1.0 2.7531417037 2.9699722022 -0.7353540284 + HYDROGEN 1.0 -3.7402072526 -0.0023597133 -0.6457211308 + HYDROGEN 1.0 -4.3672514099 0.9702191586 0.7221323263 + HYDROGEN 1.0 -3.8370027663 1.7551251970 -0.7952706922 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479642 1.0837360 + 2 STRETCH 1 6 2.6637882 1.4096161 + 3 STRETCH 1 3 2.6327092 1.3931698 + 4 STRETCH 2 7 2.6373789 1.3956409 + 5 STRETCH 2 4 2.6397755 1.3969091 + 6 STRETCH 2 16 2.0475449 1.0835142 + 7 STRETCH 3 4 2.6467151 1.4005814 + 8 STRETCH 3 17 2.0494055 1.0844988 + 9 STRETCH 4 18 2.0506217 1.0851423 + 10 STRETCH 5 20 2.0602947 1.0902611 + 11 STRETCH 5 12 2.8298708 1.4975032 + 12 STRETCH 5 21 2.0690761 1.0949080 + 13 STRETCH 5 19 2.0679277 1.0943003 + 14 STRETCH 6 11 2.7953899 1.4792568 + 15 STRETCH 6 7 2.6655109 1.4105277 + 16 STRETCH 7 13 2.6637277 1.4095841 + 17 STRETCH 8 11 2.3429609 1.2398416 + 18 STRETCH 9 12 2.3151166 1.2251071 + 19 STRETCH 10 14 1.8558481 0.9820726 + 20 STRETCH 10 11 2.6081277 1.3801619 + 21 STRETCH 12 13 2.6583769 1.4067526 + 22 BEND 1 3 17 2.0927788 119.9073905 + 23 BEND 1 3 4 2.0880301 119.6353107 + 24 BEND 1 6 11 2.0194091 115.7036206 + 25 BEND 1 6 7 2.0572553 117.8720483 + 26 BEND 2 7 13 2.0263061 116.0987891 + 27 BEND 2 4 3 2.0925760 119.8957759 + 28 BEND 2 7 6 2.1093076 120.8544213 + 29 BEND 2 4 18 2.0889269 119.6866931 + 30 BEND 3 1 6 2.1206572 121.5047091 + 31 BEND 3 1 15 2.1102276 120.9071373 + 32 BEND 3 4 18 2.1016724 120.4169570 + 33 BEND 4 3 17 2.1023738 120.4571430 + 34 BEND 4 2 16 2.1169552 121.2925999 + 35 BEND 4 2 7 2.0984321 120.2313009 + 36 BEND 5 12 13 1.9119692 109.5477638 + 37 BEND 5 12 9 2.2277452 127.6403959 + 38 BEND 6 11 8 2.1666982 124.1426640 + 39 BEND 6 7 13 2.1460395 122.9590082 + 40 BEND 6 1 15 2.0522937 117.5877692 + 41 BEND 6 11 10 2.0175769 115.5986393 + 42 BEND 7 13 12 2.1078232 120.7693731 + 43 BEND 7 6 11 2.2063409 126.4140221 + 44 BEND 7 2 16 2.0677955 118.4759572 + 45 BEND 8 11 10 2.0988418 120.2547785 + 46 BEND 9 12 13 2.1433591 122.8054306 + 47 BEND 11 10 14 1.8955756 108.6084799 + 48 BEND 12 5 19 1.9044630 109.1176945 + 49 BEND 12 5 21 1.9265875 110.3853337 + 50 BEND 12 5 20 1.9134071 109.6301487 + 51 BEND 19 5 21 1.8777979 107.5898968 + 52 BEND 19 5 20 1.9233631 110.2005871 + 53 BEND 20 5 21 1.9179449 109.8901505 + 54 TORSION 1 6 7 13 3.0944394 177.2983189 + 55 TORSION 1 3 4 18 -3.1352664 -179.6375340 + 56 TORSION 1 6 7 2 0.0146526 0.8395331 + 57 TORSION 1 3 4 2 0.0111514 0.6389307 + 58 TORSION 1 6 11 10 -3.0983242 -177.5208975 + 59 TORSION 1 6 11 8 0.0306875 1.7582662 + 60 TORSION 2 7 6 11 -3.1055909 -177.9372490 + 61 TORSION 2 4 3 17 -3.1329507 -179.5048528 + 62 TORSION 2 7 13 12 -1.9356801 -110.9063022 + 63 TORSION 3 1 6 7 -0.0083670 -0.4793927 + 64 TORSION 3 4 2 16 3.1390908 179.8566538 + 65 TORSION 3 4 2 7 -0.0049315 -0.2825524 + 66 TORSION 3 1 6 11 3.1141585 178.4281395 + 67 TORSION 4 2 7 13 -3.0920684 -177.1624677 + 68 TORSION 4 3 1 15 3.1331642 179.5170827 + 69 TORSION 4 2 7 6 -0.0082179 -0.4708514 + 70 TORSION 4 3 1 6 -0.0043968 -0.2519168 + 71 TORSION 5 12 13 7 -3.0200401 -173.0355490 + 72 TORSION 6 11 10 14 -3.1336170 -179.5430273 + 73 TORSION 6 7 13 12 1.2649922 72.4787150 + 74 TORSION 6 7 2 16 3.1310128 179.3938209 + 75 TORSION 6 1 3 17 3.1396914 179.8910666 + 76 TORSION 7 6 11 10 0.0223235 1.2790421 + 77 TORSION 7 6 11 8 -3.1318501 -179.4417942 + 78 TORSION 7 2 4 18 3.1414510 179.9918811 + 79 TORSION 7 6 1 15 3.1371286 179.7442314 + 80 TORSION 7 13 12 9 0.1365083 7.8213516 + 81 TORSION 8 11 10 14 0.0200301 1.1476396 + 82 TORSION 9 12 5 19 -2.1221319 -121.5892020 + 83 TORSION 9 12 5 21 2.1009438 120.3752121 + 84 TORSION 9 12 5 20 -0.0142327 -0.8154750 + 85 TORSION 11 6 1 15 -0.0235312 -1.3482364 + 86 TORSION 11 6 7 13 -0.0258041 -1.4784632 + 87 TORSION 13 12 5 19 1.0353355 59.3203554 + 88 TORSION 13 12 5 21 -1.0247741 -58.7152304 + 89 TORSION 13 12 5 20 -3.1399506 -179.9059176 + 90 TORSION 13 7 2 16 0.0471624 2.7022046 + 91 TORSION 15 1 3 17 -0.0059330 -0.3399339 + 92 TORSION 16 2 4 18 0.0022879 0.1310873 + 93 TORSION 17 3 4 18 0.0038167 0.2186825 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857582 * 1.3931698 * 2.4150046 * 5.8600904 + 2 CARB 2.7857582 * 0.0000000 2.4214253 * 1.3969091 * 4.6199407 + 3 CARB 1.3931698 * 2.4214253 * 0.0000000 1.4005814 * 6.4792155 + 4 CARB 2.4150046 * 1.3969091 * 1.4005814 * 0.0000000 5.9535806 + 5 CARB 5.8600904 4.6199407 6.4792155 5.9535806 0.0000000 + 6 CARB 1.4096161 * 2.4406185 * 2.4454890 * 2.8223949 * 4.4963518 + 7 CARB 2.4157118 * 1.3956409 * 2.7977052 * 2.4212328 * 3.7098205 + 8 OXYG 2.7973786 * 4.8453274 4.1903900 5.0416122 5.5849037 + 9 OXYG 4.4356020 3.6718281 5.0325258 4.7151129 2.4462623 * + 10 OXYG 3.6798191 4.3082810 4.8614425 5.1133382 3.4254371 + 11 CARB 2.4462162 * 3.8379379 3.7519041 4.2968748 4.4578704 + 12 CARB 4.5207360 3.4115038 5.1109876 4.6586339 1.4975032 * + 13 OXYG 3.7337630 2.3802578 * 4.2042428 3.6748222 2.3730118 * + 14 HYDR 4.3753578 5.2776190 5.6484362 6.0226348 3.9750663 + 15 HYDR 1.0837360 * 3.8692994 2.1601960 * 3.4048002 6.5860866 + 16 HYDR 3.8690388 1.0835142 * 3.4123039 2.1674136 * 4.4999545 + 17 HYDR 2.1502834 * 3.4071941 1.0844988 * 2.1627845 * 7.5575932 + 18 HYDR 3.4017607 2.1518259 * 2.1628936 * 1.0851423 * 6.7431521 + 19 HYDR 5.9145189 4.9911131 6.6749022 6.2832651 1.0943003 * + 20 HYDR 6.5733524 5.4583922 7.2358687 6.7545684 1.0902611 * + 21 HYDR 6.3396010 4.6491194 6.7691016 6.0395065 1.0949080 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4096161 * 2.4157118 * 2.7973786 * 4.4356020 3.6798191 + 2 CARB 2.4406185 * 1.3956409 * 4.8453274 3.6718281 4.3082810 + 3 CARB 2.4454890 * 2.7977052 * 4.1903900 5.0325258 4.8614425 + 4 CARB 2.8223949 * 2.4212328 * 5.0416122 4.7151129 5.1133382 + 5 CARB 4.4963518 3.7098205 5.5849037 2.4462623 * 3.4254371 + 6 CARB 0.0000000 1.4105277 * 2.4050244 * 3.3104751 2.4201786 * + 7 CARB 1.4105277 * 0.0000000 3.7075237 2.8016552 * 2.9150678 * + 8 OXYG 2.4050244 * 3.7075237 0.0000000 4.5253294 2.2729713 * + 9 OXYG 3.3104751 2.8016552 * 4.5253294 0.0000000 3.0975163 + 10 OXYG 2.4201786 * 2.9150678 * 2.2729713 * 3.0975163 0.0000000 + 11 CARB 1.4792568 * 2.5797261 * 1.2398416 * 3.5044261 1.3801619 * + 12 CARB 3.2234895 2.4484190 * 4.5978679 1.2251071 * 2.7662276 * + 13 OXYG 2.4778811 * 1.4095841 * 4.2947218 2.3124227 * 2.7025106 * + 14 HYDR 3.2512395 3.8876866 2.3225539 * 3.7789225 0.9820726 * + 15 HYDR 2.1392600 * 3.3885539 2.4112839 * 5.1131951 3.9503548 + 16 HYDR 3.4097673 2.1363092 * 5.7989000 3.8886833 4.9509627 + 17 HYDR 3.4233718 3.8821748 4.8161004 6.0231492 5.8029147 + 18 HYDR 3.9075062 3.4014951 6.1014526 5.5480119 6.1779896 + 19 HYDR 4.5096996 3.9247361 5.2799948 3.1372296 3.0161798 + 20 HYDR 5.2289318 4.5489062 6.0925417 2.6126065 * 3.9790693 + 21 HYDR 5.0344079 4.0075025 6.4115039 3.1468909 4.2927283 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462162 * 4.5207360 3.7337630 4.3753578 1.0837360 * + 2 CARB 3.8379379 3.4115038 2.3802578 * 5.2776190 3.8692994 + 3 CARB 3.7519041 5.1109876 4.2042428 5.6484362 2.1601960 * + 4 CARB 4.2968748 4.6586339 3.6748222 6.0226348 3.4048002 + 5 CARB 4.4578704 1.4975032 * 2.3730118 * 3.9750663 6.5860866 + 6 CARB 1.4792568 * 3.2234895 2.4778811 * 3.2512395 2.1392600 * + 7 CARB 2.5797261 * 2.4484190 * 1.4095841 * 3.8876866 3.3885539 + 8 OXYG 1.2398416 * 4.5978679 4.2947218 2.3225539 * 2.4112839 * + 9 OXYG 3.5044261 1.2251071 * 2.3124227 * 3.7789225 5.1131951 + 10 OXYG 1.3801619 * 2.7662276 * 2.7025106 * 0.9820726 * 3.9503548 + 11 CARB 0.0000000 3.4293273 3.0556696 1.9324442 * 2.5802283 * + 12 CARB 3.4293273 0.0000000 1.4067526 * 3.5388481 5.2822047 + 13 OXYG 3.0556696 1.4067526 * 0.0000000 3.6425204 4.6084201 + 14 HYDR 1.9324442 * 3.5388481 3.6425204 0.0000000 4.4427622 + 15 HYDR 2.5802283 * 5.2822047 4.6084201 4.4427622 0.0000000 + 16 HYDR 4.7109495 3.4991011 2.5522024 * 5.9329762 4.9524140 + 17 HYDR 4.5963525 6.1739992 5.2885949 6.5247870 2.4905866 * + 18 HYDR 5.3816815 5.4997944 4.5311989 7.0977468 4.3090399 + 19 HYDR 4.2224407 2.1244767 * 2.6154763 * 3.4240571 6.5460539 + 20 HYDR 5.0580311 2.1279489 * 3.3142547 4.3653181 7.2373998 + 21 HYDR 5.2266754 2.1409366 * 2.6302534 * 4.9182574 7.1698704 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690388 2.1502834 * 3.4017607 5.9145189 6.5733524 + 2 CARB 1.0835142 * 3.4071941 2.1518259 * 4.9911131 5.4583922 + 3 CARB 3.4123039 1.0844988 * 2.1628936 * 6.6749022 7.2358687 + 4 CARB 2.1674136 * 2.1627845 * 1.0851423 * 6.2832651 6.7545684 + 5 CARB 4.4999545 7.5575932 6.7431521 1.0943003 * 1.0902611 * + 6 CARB 3.4097673 3.4233718 3.9075062 4.5096996 5.2289318 + 7 CARB 2.1363092 * 3.8821748 3.4014951 3.9247361 4.5489062 + 8 OXYG 5.7989000 4.8161004 6.1014526 5.2799948 6.0925417 + 9 OXYG 3.8886833 6.0231492 5.5480119 3.1372296 2.6126065 * + 10 OXYG 4.9509627 5.8029147 6.1779896 3.0161798 3.9790693 + 11 CARB 4.7109495 4.5963525 5.3816815 4.2224407 5.0580311 + 12 CARB 3.4991011 6.1739992 5.4997944 2.1244767 * 2.1279489 * + 13 OXYG 2.5522024 * 5.2885949 4.5311989 2.6154763 * 3.3142547 + 14 HYDR 5.9329762 6.5247870 7.0977468 3.4240571 4.3653181 + 15 HYDR 4.9524140 2.4905866 * 4.3090399 6.5460539 7.2373998 + 16 HYDR 0.0000000 4.3162194 2.4971777 * 4.9924010 5.3391719 + 17 HYDR 4.3162194 0.0000000 2.4997054 * 7.7493417 8.2956168 + 18 HYDR 2.4971777 * 2.4997054 * 0.0000000 7.1418745 7.5381216 + 19 HYDR 4.9924010 7.7493417 7.1418745 0.0000000 1.7916800 * + 20 HYDR 5.3391719 8.2956168 7.5381216 1.7916800 * 0.0000000 + 21 HYDR 4.2851329 7.8469564 6.7014511 1.7664902 * 1.7887854 * + + 21 HYDR + + 1 CARB 6.3396010 + 2 CARB 4.6491194 + 3 CARB 6.7691016 + 4 CARB 6.0395065 + 5 CARB 1.0949080 * + 6 CARB 5.0344079 + 7 CARB 4.0075025 + 8 OXYG 6.4115039 + 9 OXYG 3.1468909 + 10 OXYG 4.2927283 + 11 CARB 5.2266754 + 12 CARB 2.1409366 * + 13 OXYG 2.6302534 * + 14 HYDR 4.9182574 + 15 HYDR 7.1698704 + 16 HYDR 4.2851329 + 17 HYDR 7.8469564 + 18 HYDR 6.7014511 + 19 HYDR 1.7664902 * + 20 HYDR 1.7887854 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3362.5 ( 56.0 MIN) + TOTAL WALL CLOCK TIME= 3362.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3362.5 ( 56.0 MIN) + TOTAL WALL CLOCK TIME= 3362.7 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445129592 -648.1445129592 0.008509173 0.004089757 0.000000000 1.000000000 25776649 595395 + 2 1 0 -648.1448658136 -0.0003528544 0.002344679 0.000614184 0.000000000 1.000000000 24118304 718930 + 3 2 0 -648.1448578674 0.0000079462 0.001546605 0.001566410 0.000000000 1.000000000 22799541 758918 + 4 3 0 -648.1448727575 -0.0000148900 0.000483532 0.000229901 0.000000000 1.000000000 22228669 775228 + 5 4 0 -648.1448730627 -0.0000003052 0.000153324 0.000084521 0.000000000 1.000000000 20514113 820415 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464381926 -0.0015651300 0.003707485 0.001189054 25776587 595429 + 7 6 0 -648.1464692110 -0.0000310183 0.001990018 0.000715558 23779137 729869 + 8 7 0 -648.1464648835 0.0000043275 0.001134985 0.001211064 22427258 769920 + 9 8 0 -648.1464728880 -0.0000080045 0.000293052 0.000127208 21785332 787439 + 10 9 0 -648.1464731242 -0.0000002362 0.000053925 0.000033101 19990685 833264 + 11 10 0 -648.1464731410 -0.0000000169 0.000031987 0.000023183 18757124 861174 + 12 11 0 -648.1464731443 -0.0000000033 0.000010960 0.000010870 17353463 893192 + 13 12 0 -648.1464731450 -0.0000000007 0.000003455 0.000003223 15794713 926733 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464731450 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3222509005 + TOTAL ELECTRON NUMBER = 94.0000830841 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.86 TOTAL CPU TIME = 3504.3 ( 58.4 MIN) + TOTAL WALL CLOCK TIME= 3504.6 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 3504.6 ( 58.4 MIN) + TOTAL WALL CLOCK TIME= 3504.8 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 3538.3 ( 59.0 MIN) + TOTAL WALL CLOCK TIME= 3538.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 3541.6 ( 59.0 MIN) + TOTAL WALL CLOCK TIME= 3541.8 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 19 ENERGY= -648.1464731 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0006403 -0.0003995 -0.0001022 + 2 CARBON 6.0 -0.0006588 -0.0003255 0.0000770 + 3 CARBON 6.0 0.0001144 0.0004552 -0.0001703 + 4 CARBON 6.0 0.0004102 -0.0001673 0.0000941 + 5 CARBON 6.0 -0.0000895 0.0000321 -0.0000527 + 6 CARBON 6.0 0.0001311 0.0000087 0.0005723 + 7 CARBON 6.0 0.0002478 0.0003764 -0.0004037 + 8 OXYGEN 8.0 -0.0000921 0.0001393 -0.0000597 + 9 OXYGEN 8.0 -0.0000164 -0.0000083 0.0000825 + 10 OXYGEN 8.0 0.0001214 0.0000690 0.0004549 + 11 CARBON 6.0 -0.0000432 -0.0003452 -0.0004954 + 12 CARBON 6.0 0.0002318 0.0002593 -0.0002110 + 13 OXYGEN 8.0 -0.0001530 -0.0002017 0.0002560 + 14 HYDROGEN 1.0 0.0000283 0.0000287 -0.0001364 + 15 HYDROGEN 1.0 0.0002252 0.0001423 0.0000375 + 16 HYDROGEN 1.0 0.0001889 0.0000628 -0.0000830 + 17 HYDROGEN 1.0 -0.0000227 -0.0001030 0.0001345 + 18 HYDROGEN 1.0 -0.0000610 0.0000178 -0.0000588 + 19 HYDROGEN 1.0 0.0000435 0.0000243 -0.0000273 + 20 HYDROGEN 1.0 0.0000443 -0.0000812 0.0000470 + 21 HYDROGEN 1.0 -0.0000101 0.0000155 0.0000448 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7163092 0.0000017 + 2 SYM.CRD. 1.1587906 -0.0000782 + 3 SYM.CRD. 0.1521719 0.0000508 + 4 SYM.CRD. -0.8487309 0.0000063 + 5 SYM.CRD. 1.4883143 -0.0001349 + 6 SYM.CRD. -2.7772448 -0.0000516 + 7 SYM.CRD. 1.0594234 -0.0000504 + 8 SYM.CRD. 0.1364841 -0.0001499 + 9 SYM.CRD. 1.5073501 -0.0000289 + 10 SYM.CRD. 0.8211001 -0.0000687 + 11 SYM.CRD. 0.2382928 -0.0000946 + 12 SYM.CRD. -0.3342758 -0.0001702 + 13 SYM.CRD. -2.8177147 0.0000253 + 14 SYM.CRD. 0.2553616 0.0000767 + 15 SYM.CRD. 1.3481041 0.0000463 + 16 SYM.CRD. 1.6635261 -0.0002136 + 17 SYM.CRD. 0.5232483 -0.0002675 + 18 SYM.CRD. -0.4324782 0.0002122 + 19 SYM.CRD. 0.2816007 0.0000024 + 20 SYM.CRD. -1.3647375 0.0000279 + 21 SYM.CRD. -1.0445442 -0.0001203 + 22 SYM.CRD. -0.9771599 -0.0001119 + 23 SYM.CRD. -1.4046592 0.0000683 + 24 SYM.CRD. 1.0761205 0.0000836 + 25 SYM.CRD. -0.0420470 -0.0000148 + 26 SYM.CRD. -0.3028610 -0.0000153 + 27 SYM.CRD. 3.2809017 0.0000302 + 28 SYM.CRD. 0.2195975 -0.0001856 + 29 SYM.CRD. -0.8670583 0.0002589 + 30 SYM.CRD. -1.3132661 -0.0000852 + 31 SYM.CRD. -0.3692063 -0.0000698 + 32 SYM.CRD. -0.5644120 -0.0000636 + 33 SYM.CRD. 0.4184895 -0.0000359 + 34 SYM.CRD. 0.0049518 -0.0000266 + 35 SYM.CRD. -0.6468986 0.0000406 + 36 SYM.CRD. 0.5518575 -0.0000402 + 37 SYM.CRD. -0.0705394 0.0000374 + 38 SYM.CRD. 0.2832280 0.0000032 + 39 SYM.CRD. -0.6157960 0.0000811 + 40 SYM.CRD. -0.1097885 -0.0000143 + 41 SYM.CRD. -0.0429046 -0.0002458 + 42 SYM.CRD. 0.1102304 0.0001840 + 43 SYM.CRD. 0.2952016 -0.0004452 + 44 SYM.CRD. 0.0166745 -0.0002838 + 45 SYM.CRD. 0.2852555 0.0004043 + 46 SYM.CRD. 0.1910121 0.0000295 + 47 SYM.CRD. 0.0777278 0.0000102 + 48 SYM.CRD. 1.7957415 0.0001439 + 49 SYM.CRD. 0.2676350 -0.0001978 + 50 SYM.CRD. -0.3714498 0.0000148 + 51 SYM.CRD. -0.6428603 0.0001633 + 52 SYM.CRD. 0.3782562 0.0000880 + 53 SYM.CRD. 0.6248848 0.0000040 + 54 SYM.CRD. -0.3044694 0.0001544 + 55 SYM.CRD. 0.5097007 0.0000292 + 56 SYM.CRD. -0.2119580 0.0001391 + 57 SYM.CRD. 0.4872957 -0.0001737 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006652 RMS GRADIENT = 0.0002326 + + NSERCH: 19 E= -648.1464731450 GRAD. MAX= 0.0006652 R.M.S.= 0.0002326 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000078892 + PREDICTED ENERGY CHANGE WAS -0.0000057671 RATIO= 1.368 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.019291 + RADIUS OF STEP TAKEN= 0.01929 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007973 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0903916475 -0.1911905378 0.3297422171 + CARBON 6.0 0.8003441940 2.0728261100 -0.6553700508 + CARBON 6.0 2.8345196549 0.9433789018 0.0152896464 + CARBON 6.0 2.1866697402 2.0793649008 -0.4869315041 + CARBON 6.0 -3.6441122684 0.9422775596 -0.0929319674 + CARBON 6.0 0.6910350330 -0.2248622443 0.1599804438 + CARBON 6.0 0.0580756105 0.9356678328 -0.3314082102 + OXYGEN 8.0 0.6314339212 -2.4990672691 0.9405083565 + OXYGEN 8.0 -1.9255970736 1.1478280118 1.6358180187 + OXYGEN 8.0 -1.3262285383 -1.5571229943 0.2714192099 + CARBON 6.0 0.0345825763 -1.5066614281 0.4973711134 + CARBON 6.0 -2.2564573674 1.0379507050 0.4614780711 + OXYGEN 8.0 -1.3251414398 1.0040306527 -0.5927646831 + HYDROGEN 1.0 -1.6544540373 -2.4450712246 0.5330203088 + HYDROGEN 1.0 2.5692153236 -1.0851222930 0.7120585507 + HYDROGEN 1.0 0.2746303007 2.9389929782 -1.0393713418 + HYDROGEN 1.0 3.9095929055 0.9424619508 0.1580307515 + HYDROGEN 1.0 2.7550306233 2.9677522680 -0.7424400715 + HYDROGEN 1.0 -3.7434568262 0.0066851873 -0.6518180102 + HYDROGEN 1.0 -4.3673177962 0.9715488546 0.7224463054 + HYDROGEN 1.0 -3.8345450067 1.7657564687 -0.7889315271 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480235 1.0837674 + 2 STRETCH 1 6 2.6645483 1.4100184 + 3 STRETCH 1 3 2.6319852 1.3927867 + 4 STRETCH 2 7 2.6382110 1.3960813 + 5 STRETCH 2 4 2.6390704 1.3965360 + 6 STRETCH 2 16 2.0476096 1.0835484 + 7 STRETCH 3 4 2.6472355 1.4008568 + 8 STRETCH 3 17 2.0494236 1.0845083 + 9 STRETCH 4 18 2.0506364 1.0851501 + 10 STRETCH 5 20 2.0603428 1.0902866 + 11 STRETCH 5 12 2.8296146 1.4973677 + 12 STRETCH 5 21 2.0690537 1.0948961 + 13 STRETCH 5 19 2.0679820 1.0943290 + 14 STRETCH 6 11 2.7951158 1.4791117 + 15 STRETCH 6 7 2.6650701 1.4102945 + 16 STRETCH 7 13 2.6632871 1.4093509 + 17 STRETCH 8 11 2.3431623 1.2399482 + 18 STRETCH 9 12 2.3149073 1.2249963 + 19 STRETCH 10 14 1.8559949 0.9821503 + 20 STRETCH 10 11 2.6085116 1.3803650 + 21 STRETCH 12 13 2.6590316 1.4070990 + 22 BEND 1 3 17 2.0934949 119.9484202 + 23 BEND 1 3 4 2.0879851 119.6327356 + 24 BEND 1 6 11 2.0193816 115.7020432 + 25 BEND 1 6 7 2.0575044 117.8863165 + 26 BEND 2 7 13 2.0255912 116.0578290 + 27 BEND 2 4 3 2.0926977 119.9027478 + 28 BEND 2 7 6 2.1089005 120.8310990 + 29 BEND 2 4 18 2.0890537 119.6939606 + 30 BEND 3 1 6 2.1205810 121.5003424 + 31 BEND 3 1 15 2.1124004 121.0316296 + 32 BEND 3 4 18 2.1014243 120.4027409 + 33 BEND 4 3 17 2.1017032 120.4187235 + 34 BEND 4 2 16 2.1183871 121.3746419 + 35 BEND 4 2 7 2.0985785 120.2396915 + 36 BEND 5 12 13 1.9117924 109.5376384 + 37 BEND 5 12 9 2.2280914 127.6602351 + 38 BEND 6 11 8 2.1669724 124.1583714 + 39 BEND 6 7 13 2.1472113 123.0261442 + 40 BEND 6 1 15 2.0501974 117.4676571 + 41 BEND 6 11 10 2.0173616 115.5863028 + 42 BEND 7 13 12 2.1081038 120.7854511 + 43 BEND 7 6 11 2.2060884 126.3995542 + 44 BEND 7 2 16 2.0662163 118.3854759 + 45 BEND 8 11 10 2.0987593 120.2500501 + 46 BEND 9 12 13 2.1431907 122.7957827 + 47 BEND 11 10 14 1.8953727 108.5968569 + 48 BEND 12 5 19 1.9048231 109.1383241 + 49 BEND 12 5 21 1.9267580 110.3951005 + 50 BEND 12 5 20 1.9135705 109.6395151 + 51 BEND 19 5 21 1.8781889 107.6122993 + 52 BEND 19 5 20 1.9226890 110.1619655 + 53 BEND 20 5 21 1.9175364 109.8667403 + 54 TORSION 1 6 7 13 3.0958586 177.3796330 + 55 TORSION 1 3 4 18 -3.1342621 -179.5799875 + 56 TORSION 1 6 7 2 0.0150854 0.8643294 + 57 TORSION 1 3 4 2 0.0120566 0.6907913 + 58 TORSION 1 6 11 10 -3.0910637 -177.1049064 + 59 TORSION 1 6 11 8 0.0359295 2.0586061 + 60 TORSION 2 7 6 11 -3.1033917 -177.8112471 + 61 TORSION 2 4 3 17 -3.1317425 -179.4356292 + 62 TORSION 2 7 13 12 -1.9438721 -111.3756661 + 63 TORSION 3 1 6 7 -0.0086418 -0.4951407 + 64 TORSION 3 4 2 16 3.1387296 179.8359576 + 65 TORSION 3 4 2 7 -0.0056803 -0.3254600 + 66 TORSION 3 1 6 11 3.1123026 178.3218023 + 67 TORSION 4 2 7 13 -3.0929801 -177.2147047 + 68 TORSION 4 3 1 15 3.1328382 179.4984062 + 69 TORSION 4 2 7 6 -0.0081451 -0.4666775 + 70 TORSION 4 3 1 6 -0.0047892 -0.2743982 + 71 TORSION 5 12 13 7 -3.0230183 -173.2061900 + 72 TORSION 6 11 10 14 -3.1363969 -179.7023078 + 73 TORSION 6 7 13 12 1.2558512 71.9549759 + 74 TORSION 6 7 2 16 3.1307135 179.3766731 + 75 TORSION 6 1 3 17 3.1389994 179.8514202 + 76 TORSION 7 6 11 10 0.0278543 1.5959327 + 77 TORSION 7 6 11 8 -3.1283378 -179.2405549 + 78 TORSION 7 2 4 18 3.1406046 179.9433879 + 79 TORSION 7 6 1 15 3.1367803 179.7242735 + 80 TORSION 7 13 12 9 0.1334498 7.6461128 + 81 TORSION 8 11 10 14 0.0191809 1.0989818 + 82 TORSION 9 12 5 19 -2.1201273 -121.4743451 + 83 TORSION 9 12 5 21 2.1021525 120.4444685 + 84 TORSION 9 12 5 20 -0.0127310 -0.7294324 + 85 TORSION 11 6 1 15 -0.0254606 -1.4587835 + 86 TORSION 11 6 7 13 -0.0226185 -1.2959435 + 87 TORSION 13 12 5 19 1.0372609 59.4306718 + 88 TORSION 13 12 5 21 -1.0236446 -58.6505145 + 89 TORSION 13 12 5 20 -3.1385281 -179.8244154 + 90 TORSION 13 7 2 16 0.0458785 2.6286458 + 91 TORSION 15 1 3 17 -0.0065585 -0.3757754 + 92 TORSION 16 2 4 18 0.0018292 0.1048055 + 93 TORSION 17 3 4 18 0.0051241 0.2935920 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857566 * 1.3927867 * 2.4148804 * 5.8607114 + 2 CARB 2.7857566 * 0.0000000 2.4214263 * 1.3965360 * 4.6203539 + 3 CARB 1.3927867 * 2.4214263 * 0.0000000 1.4008568 * 6.4795358 + 4 CARB 2.4148804 * 1.3965360 * 1.4008568 * 0.0000000 5.9536730 + 5 CARB 5.8607114 4.6203539 6.4795358 5.9536730 0.0000000 + 6 CARB 1.4100184 * 2.4405157 * 2.4454548 * 2.8222121 * 4.4966301 + 7 CARB 2.4160377 * 1.3960813 * 2.7980172 * 2.4213929 * 3.7098665 + 8 OXYG 2.7978363 * 4.8453656 4.1904716 5.0416648 5.5849036 + 9 OXYG 4.4302336 3.6791195 5.0325563 4.7206530 2.4462465 * + 10 OXYG 3.6800090 4.3078742 4.8610634 5.1126895 3.4281686 + 11 CARB 2.4464084 * 3.8376991 3.7516327 4.2965004 4.4585374 + 12 CARB 4.5192078 3.4150187 5.1113672 4.6610517 1.4973677 * + 13 OXYG 3.7343592 2.3799018 * 4.2043060 3.6742839 2.3730301 * + 14 HYDR 4.3755193 5.2772817 5.6480549 6.0220475 3.9780256 + 15 HYDR 1.0837674 * 3.8692899 2.1611780 * 3.4055686 6.5851196 + 16 HYDR 3.8690451 1.0835484 * 3.4128901 2.1679587 * 4.4987958 + 17 HYDR 2.1503828 * 3.4068712 1.0845083 * 2.1626347 * 7.5578730 + 18 HYDR 3.4015055 2.1515746 * 2.1629980 * 1.0851501 * 6.7433996 + 19 HYDR 5.9191556 4.9915006 6.6777393 6.2840743 1.0943290 * + 20 HYDR 6.5732937 5.4603956 7.2365273 6.7560790 1.0902866 * + 21 HYDR 6.3392387 4.6469698 6.7675328 6.0369348 1.0948961 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100184 * 2.4160377 * 2.7978363 * 4.4302336 3.6800090 + 2 CARB 2.4405157 * 1.3960813 * 4.8453656 3.6791195 4.3078742 + 3 CARB 2.4454548 * 2.7980172 * 4.1904716 5.0325563 4.8610634 + 4 CARB 2.8222121 * 2.4213929 * 5.0416648 4.7206530 5.1126895 + 5 CARB 4.4966301 3.7098665 5.5849036 2.4462465 * 3.4281686 + 6 CARB 0.0000000 1.4102945 * 2.4051579 * 3.3028985 2.4200598 * + 7 CARB 1.4102945 * 0.0000000 3.7072789 2.8017759 * 2.9143962 * + 8 OXYG 2.4051579 * 3.7072789 0.0000000 4.5079605 2.2731875 * + 9 OXYG 3.3028985 2.8017759 * 4.5079605 0.0000000 3.0882983 + 10 OXYG 2.4200598 * 2.9143962 * 2.2731875 * 3.0882983 0.0000000 + 11 CARB 1.4791117 * 2.5792246 * 1.2399482 * 3.4906561 1.3803650 * + 12 CARB 3.2207621 2.4487126 * 4.5912833 1.2249963 * 2.7633052 * + 13 OXYG 2.4782596 * 1.4093509 * 4.2954404 2.3125323 * 2.7030211 * + 14 HYDR 3.2511237 3.8870800 2.3225516 * 3.7681038 0.9821503 * + 15 HYDR 2.1383168 * 3.3879549 2.4096528 * 5.1032085 3.9485986 + 16 HYDR 3.4090787 2.1357480 * 5.7982525 3.8994757 4.9493413 + 17 HYDR 3.4237062 3.8824969 4.8169203 6.0229123 5.8029827 + 18 HYDR 3.9073300 3.4017467 6.1014830 5.5566637 6.1773039 + 19 HYDR 4.5141277 3.9264895 5.2871512 3.1368933 3.0233848 + 20 HYDR 5.2282598 4.5492861 6.0893551 2.6129145 * 3.9806822 + 21 HYDR 5.0342697 4.0063537 6.4128505 3.1472731 4.2962220 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464084 * 4.5192078 3.7343592 4.3755193 1.0837674 * + 2 CARB 3.8376991 3.4150187 2.3799018 * 5.2772817 3.8692899 + 3 CARB 3.7516327 5.1113672 4.2043060 5.6480549 2.1611780 * + 4 CARB 4.2965004 4.6610517 3.6742839 6.0220475 3.4055686 + 5 CARB 4.4585374 1.4973677 * 2.3730301 * 3.9780256 6.5851196 + 6 CARB 1.4791117 * 3.2207621 2.4782596 * 3.2511237 2.1383168 * + 7 CARB 2.5792246 * 2.4487126 * 1.4093509 * 3.8870800 3.3879549 + 8 OXYG 1.2399482 * 4.5912833 4.2954404 2.3225516 * 2.4096528 * + 9 OXYG 3.4906561 1.2249963 * 2.3125323 * 3.7681038 5.1032085 + 10 OXYG 1.3803650 * 2.7633052 * 2.7030211 * 0.9821503 * 3.9485986 + 11 CARB 0.0000000 3.4242084 3.0562755 1.9325446 * 2.5784005 * + 12 CARB 3.4242084 0.0000000 1.4070990 * 3.5353880 5.2780059 + 13 OXYG 3.0562755 1.4070990 * 0.0000000 3.6430952 4.6079430 + 14 HYDR 1.9325446 * 3.5353880 3.6430952 0.0000000 4.4408218 + 15 HYDR 2.5784005 * 5.2780059 4.6079430 4.4408218 0.0000000 + 16 HYDR 4.7098878 3.5032721 2.5500601 * 5.9314357 4.9523864 + 17 HYDR 4.5966360 6.1742509 5.2886603 6.5249227 2.4929213 * + 18 HYDR 5.3812961 5.5035048 4.5306081 7.0971130 4.3099751 + 19 HYDR 4.2289993 2.1246421 * 2.6165692 * 3.4320379 6.5499643 + 20 HYDR 5.0565712 2.1279674 * 3.3144641 4.3667843 7.2350187 + 21 HYDR 5.2281394 2.1409311 * 2.6297935 * 4.9225423 7.1685861 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690451 2.1503828 * 3.4015055 5.9191556 6.5732937 + 2 CARB 1.0835484 * 3.4068712 2.1515746 * 4.9915006 5.4603956 + 3 CARB 3.4128901 1.0845083 * 2.1629980 * 6.6777393 7.2365273 + 4 CARB 2.1679587 * 2.1626347 * 1.0851501 * 6.2840743 6.7560790 + 5 CARB 4.4987958 7.5578730 6.7433996 1.0943290 * 1.0902866 * + 6 CARB 3.4090787 3.4237062 3.9073300 4.5141277 5.2282598 + 7 CARB 2.1357480 * 3.8824969 3.4017467 3.9264895 4.5492861 + 8 OXYG 5.7982525 4.8169203 6.1014830 5.2871512 6.0893551 + 9 OXYG 3.8994757 6.0229123 5.5566637 3.1368933 2.6129145 * + 10 OXYG 4.9493413 5.8029827 6.1773039 3.0233848 3.9806822 + 11 CARB 4.7098878 4.5966360 5.3812961 4.2289993 5.0565712 + 12 CARB 3.5032721 6.1742509 5.5035048 2.1246421 * 2.1279674 * + 13 OXYG 2.5500601 * 5.2886603 4.5306081 2.6165692 * 3.3144641 + 14 HYDR 5.9314357 6.5249227 7.0971130 3.4320379 4.3667843 + 15 HYDR 4.9523864 2.4929213 * 4.3099751 6.5499643 7.2350187 + 16 HYDR 0.0000000 4.3165798 2.4982756 * 4.9893537 5.3406479 + 17 HYDR 4.3165798 0.0000000 2.4991324 * 7.7524643 8.2961836 + 18 HYDR 2.4982756 * 2.4991324 * 0.0000000 7.1418814 7.5404620 + 19 HYDR 4.9893537 7.7524643 7.1418814 0.0000000 1.7913031 * + 20 HYDR 5.3406479 8.2961836 7.5404620 1.7913031 * 0.0000000 + 21 HYDR 4.2807156 7.8451401 6.6984672 1.7667566 * 1.7885401 * + + 21 HYDR + + 1 CARB 6.3392387 + 2 CARB 4.6469698 + 3 CARB 6.7675328 + 4 CARB 6.0369348 + 5 CARB 1.0948961 * + 6 CARB 5.0342697 + 7 CARB 4.0063537 + 8 OXYG 6.4128505 + 9 OXYG 3.1472731 + 10 OXYG 4.2962220 + 11 CARB 5.2281394 + 12 CARB 2.1409311 * + 13 OXYG 2.6297935 * + 14 HYDR 4.9225423 + 15 HYDR 7.1685861 + 16 HYDR 4.2807156 + 17 HYDR 7.8451401 + 18 HYDR 6.6984672 + 19 HYDR 1.7667566 * + 20 HYDR 1.7885401 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3541.6 ( 59.0 MIN) + TOTAL WALL CLOCK TIME= 3541.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3541.7 ( 59.0 MIN) + TOTAL WALL CLOCK TIME= 3541.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447131403 -648.1447131403 0.005941489 0.002726286 0.000000000 1.000000000 25780847 595383 + 2 1 0 -648.1448759869 -0.0001628466 0.002488784 0.000713539 0.000000000 1.000000000 23972601 723618 + 3 2 0 -648.1448649982 0.0000109887 0.001581311 0.001668429 0.000000000 1.000000000 22747776 760557 + 4 3 0 -648.1448814581 -0.0000164600 0.000400902 0.000177768 0.000000000 1.000000000 22229699 775183 + 5 4 0 -648.1448817721 -0.0000003139 0.000096329 0.000056621 0.000000000 1.000000000 20354412 824298 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464431184 -0.0015613463 0.003821028 0.001195411 25780790 595397 + 7 6 0 -648.1464737857 -0.0000306673 0.001996546 0.000712425 23784812 729851 + 8 7 0 -648.1464695219 0.0000042638 0.001137857 0.001194920 22434295 769834 + 9 8 0 -648.1464775340 -0.0000080121 0.000295426 0.000129653 21796023 787277 + 10 9 0 -648.1464777786 -0.0000002446 0.000052876 0.000032664 20011507 832857 + 11 10 0 -648.1464777947 -0.0000000161 0.000031885 0.000023620 18747219 861395 + 12 11 0 -648.1464777980 -0.0000000033 0.000010819 0.000010863 17351084 893226 + 13 12 0 -648.1464777986 -0.0000000006 0.000003416 0.000003193 15792469 926669 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464777986 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221479328 + TOTAL ELECTRON NUMBER = 94.0001001096 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.82 TOTAL CPU TIME = 3683.5 ( 61.4 MIN) + TOTAL WALL CLOCK TIME= 3683.7 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 3683.7 ( 61.4 MIN) + TOTAL WALL CLOCK TIME= 3683.9 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 3717.5 ( 62.0 MIN) + TOTAL WALL CLOCK TIME= 3717.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 3720.8 ( 62.0 MIN) + TOTAL WALL CLOCK TIME= 3721.0 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 20 ENERGY= -648.1464778 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001052 -0.0001285 -0.0002012 + 2 CARBON 6.0 -0.0001831 -0.0000858 0.0001027 + 3 CARBON 6.0 0.0000003 0.0002112 -0.0001146 + 4 CARBON 6.0 0.0002165 -0.0001331 0.0000561 + 5 CARBON 6.0 0.0000601 0.0000577 -0.0001137 + 6 CARBON 6.0 -0.0000222 0.0000374 0.0006333 + 7 CARBON 6.0 -0.0000111 0.0001592 -0.0004233 + 8 OXYGEN 8.0 -0.0000169 -0.0000060 -0.0000272 + 9 OXYGEN 8.0 -0.0000010 -0.0000704 -0.0000124 + 10 OXYGEN 8.0 0.0000020 0.0001813 0.0004431 + 11 CARBON 6.0 0.0000055 -0.0001478 -0.0004824 + 12 CARBON 6.0 0.0000645 0.0002806 -0.0000451 + 13 OXYGEN 8.0 0.0000083 -0.0002428 0.0001862 + 14 HYDROGEN 1.0 0.0000185 -0.0000552 -0.0001562 + 15 HYDROGEN 1.0 0.0000142 0.0000227 0.0000561 + 16 HYDROGEN 1.0 0.0000482 -0.0000074 -0.0000876 + 17 HYDROGEN 1.0 -0.0000200 -0.0000318 0.0001520 + 18 HYDROGEN 1.0 -0.0000555 0.0000099 -0.0000873 + 19 HYDROGEN 1.0 0.0000156 -0.0000049 0.0000120 + 20 HYDROGEN 1.0 0.0000086 -0.0000929 0.0000223 + 21 HYDROGEN 1.0 -0.0000470 0.0000466 0.0000873 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7162795 -0.0001374 + 2 SYM.CRD. 1.1581960 -0.0000386 + 3 SYM.CRD. 0.1500915 -0.0000822 + 4 SYM.CRD. -0.8529383 -0.0001102 + 5 SYM.CRD. 1.4892847 -0.0000493 + 6 SYM.CRD. -2.7736512 0.0000164 + 7 SYM.CRD. 1.0642477 -0.0000250 + 8 SYM.CRD. 0.1357629 -0.0001251 + 9 SYM.CRD. 1.5069865 -0.0000158 + 10 SYM.CRD. 0.8213120 -0.0000527 + 11 SYM.CRD. 0.2385294 -0.0000224 + 12 SYM.CRD. -0.3320075 -0.0001160 + 13 SYM.CRD. -2.8173429 -0.0000903 + 14 SYM.CRD. 0.2552455 -0.0000029 + 15 SYM.CRD. 1.3477885 -0.0000249 + 16 SYM.CRD. 1.6645166 -0.0001282 + 17 SYM.CRD. 0.5253013 -0.0002706 + 18 SYM.CRD. -0.4343775 0.0002324 + 19 SYM.CRD. 0.2815223 0.0000508 + 20 SYM.CRD. -1.3658603 0.0000528 + 21 SYM.CRD. -1.0441475 -0.0000221 + 22 SYM.CRD. -0.9778288 -0.0001646 + 23 SYM.CRD. -1.4047224 0.0000962 + 24 SYM.CRD. 1.0747456 0.0000457 + 25 SYM.CRD. -0.0416919 0.0000377 + 26 SYM.CRD. -0.3029518 -0.0000191 + 27 SYM.CRD. 3.2790472 0.0000283 + 28 SYM.CRD. 0.2217785 -0.0000733 + 29 SYM.CRD. -0.8663485 0.0000581 + 30 SYM.CRD. -1.3129013 -0.0001811 + 31 SYM.CRD. -0.3706232 0.0000008 + 32 SYM.CRD. -0.5633090 -0.0000599 + 33 SYM.CRD. 0.4190995 -0.0000115 + 34 SYM.CRD. 0.0053015 -0.0000714 + 35 SYM.CRD. -0.6453613 0.0000361 + 36 SYM.CRD. 0.5526864 0.0000247 + 37 SYM.CRD. -0.0704343 -0.0000113 + 38 SYM.CRD. 0.2831215 -0.0000404 + 39 SYM.CRD. -0.6150122 -0.0000075 + 40 SYM.CRD. -0.1094268 -0.0000168 + 41 SYM.CRD. -0.0425173 -0.0001215 + 42 SYM.CRD. 0.1100045 0.0001256 + 43 SYM.CRD. 0.2961144 -0.0001230 + 44 SYM.CRD. 0.0173263 -0.0000674 + 45 SYM.CRD. 0.2841140 0.0001194 + 46 SYM.CRD. 0.1905029 -0.0001011 + 47 SYM.CRD. 0.0778064 0.0000347 + 48 SYM.CRD. 1.7949037 0.0000905 + 49 SYM.CRD. 0.2682597 -0.0001431 + 50 SYM.CRD. -0.3713327 0.0000276 + 51 SYM.CRD. -0.6429308 0.0001055 + 52 SYM.CRD. 0.3778862 0.0001103 + 53 SYM.CRD. 0.6243969 -0.0000868 + 54 SYM.CRD. -0.3052919 0.0001542 + 55 SYM.CRD. 0.5090276 0.0000297 + 56 SYM.CRD. -0.2103861 0.0001455 + 57 SYM.CRD. 0.4861274 -0.0001978 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006364 RMS GRADIENT = 0.0001607 + + NSERCH: 20 E= -648.1464777986 GRAD. MAX= 0.0006364 R.M.S.= 0.0001607 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000046536 + PREDICTED ENERGY CHANGE WAS -0.0000034883 RATIO= 1.334 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.010436 + RADIUS OF STEP TAKEN= 0.01044 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001489 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0906443677 -0.1907178090 0.3303572622 + CARBON 6.0 0.8004042952 2.0725370824 -0.6565982917 + CARBON 6.0 2.8344847743 0.9433220278 0.0148704586 + CARBON 6.0 2.1864010290 2.0790781435 -0.4884155713 + CARBON 6.0 -3.6444971712 0.9459078701 -0.0923653209 + CARBON 6.0 0.6909685313 -0.2245363599 0.1603046827 + CARBON 6.0 0.0578673330 0.9353597395 -0.3316179649 + OXYGEN 8.0 0.6312033147 -2.4974547529 0.9447497710 + OXYGEN 8.0 -1.9255183441 1.1443889202 1.6369287430 + OXYGEN 8.0 -1.3251143286 -1.5591975357 0.2661950230 + CARBON 6.0 0.0347914687 -1.5063190521 0.4980802085 + CARBON 6.0 -2.2567691426 1.0375410838 0.4623865956 + OXYGEN 8.0 -1.3253967447 1.0046611119 -0.5922939504 + HYDROGEN 1.0 -1.6528642056 -2.4473059783 0.5278993600 + HYDROGEN 1.0 2.5680657908 -1.0851004368 0.7134031615 + HYDROGEN 1.0 0.2735823657 2.9379068546 -1.0409275880 + HYDROGEN 1.0 3.9096117152 0.9435028353 0.1572584277 + HYDROGEN 1.0 2.7552544594 2.9669305605 -0.7447086785 + HYDROGEN 1.0 -3.7464334765 0.0114036071 -0.6526216143 + HYDROGEN 1.0 -4.3679429828 0.9758171885 0.7227964057 + HYDROGEN 1.0 -3.8328293890 1.7710248708 -0.7870139469 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480442 1.0837784 + 2 STRETCH 1 6 2.6652199 1.4103737 + 3 STRETCH 1 3 2.6313217 1.3924356 + 4 STRETCH 2 7 2.6389573 1.3964762 + 5 STRETCH 2 4 2.6383953 1.3961788 + 6 STRETCH 2 16 2.0476428 1.0835660 + 7 STRETCH 3 4 2.6478098 1.4011607 + 8 STRETCH 3 17 2.0494358 1.0845148 + 9 STRETCH 4 18 2.0506464 1.0851554 + 10 STRETCH 5 20 2.0603708 1.0903014 + 11 STRETCH 5 12 2.8295045 1.4973094 + 12 STRETCH 5 21 2.0690763 1.0949081 + 13 STRETCH 5 19 2.0679995 1.0943383 + 14 STRETCH 6 11 2.7950239 1.4790631 + 15 STRETCH 6 7 2.6645565 1.4100227 + 16 STRETCH 7 13 2.6632228 1.4093169 + 17 STRETCH 8 11 2.3432379 1.2399882 + 18 STRETCH 9 12 2.3149666 1.2250277 + 19 STRETCH 10 14 1.8560205 0.9821638 + 20 STRETCH 10 11 2.6088560 1.3805472 + 21 STRETCH 12 13 2.6596755 1.4074398 + 22 BEND 1 3 17 2.0943553 119.9977175 + 23 BEND 1 3 4 2.0880084 119.6340668 + 24 BEND 1 6 11 2.0191954 115.6913750 + 25 BEND 1 6 7 2.0577491 117.9003375 + 26 BEND 2 7 13 2.0250647 116.0276588 + 27 BEND 2 4 3 2.0928148 119.9094567 + 28 BEND 2 7 6 2.1086694 120.8178547 + 29 BEND 2 4 18 2.0895219 119.7207855 + 30 BEND 3 1 6 2.1204117 121.4906422 + 31 BEND 3 1 15 2.1139730 121.1217288 + 32 BEND 3 4 18 2.1008390 120.3692090 + 33 BEND 4 3 17 2.1008198 120.3681056 + 34 BEND 4 2 16 2.1195580 121.4417279 + 35 BEND 4 2 7 2.0985878 120.2402254 + 36 BEND 5 12 13 1.9116073 109.5270319 + 37 BEND 5 12 9 2.2283484 127.6749606 + 38 BEND 6 11 8 2.1670861 124.1648900 + 39 BEND 6 7 13 2.1479983 123.0712368 + 40 BEND 6 1 15 2.0487926 117.3871689 + 41 BEND 6 11 10 2.0173343 115.5847426 + 42 BEND 7 13 12 2.1083759 120.8010431 + 43 BEND 7 6 11 2.2060278 126.3960820 + 44 BEND 7 2 16 2.0650365 118.3178758 + 45 BEND 8 11 10 2.0986493 120.2437449 + 46 BEND 9 12 13 2.1431087 122.7910816 + 47 BEND 11 10 14 1.8950393 108.5777535 + 48 BEND 12 5 19 1.9052702 109.1639407 + 49 BEND 12 5 21 1.9266149 110.3869038 + 50 BEND 12 5 20 1.9137666 109.6507471 + 51 BEND 19 5 21 1.8783216 107.6198983 + 52 BEND 19 5 20 1.9223787 110.1441854 + 53 BEND 20 5 21 1.9172136 109.8482454 + 54 TORSION 1 6 7 13 3.0969277 177.4408839 + 55 TORSION 1 3 4 18 -3.1341514 -179.5736503 + 56 TORSION 1 6 7 2 0.0155696 0.8920748 + 57 TORSION 1 3 4 2 0.0121576 0.6965774 + 58 TORSION 1 6 11 10 -3.0861017 -176.8206012 + 59 TORSION 1 6 11 8 0.0391326 2.2421349 + 60 TORSION 2 7 6 11 -3.1027914 -177.7768516 + 61 TORSION 2 4 3 17 -3.1315425 -179.4241696 + 62 TORSION 2 7 13 12 -1.9455642 -111.4726196 + 63 TORSION 3 1 6 7 -0.0092494 -0.5299492 + 64 TORSION 3 4 2 16 3.1383642 179.8150261 + 65 TORSION 3 4 2 7 -0.0058981 -0.3379366 + 66 TORSION 3 1 6 11 3.1115923 178.2811072 + 67 TORSION 4 2 7 13 -3.0936503 -177.2531053 + 68 TORSION 4 3 1 15 3.1327040 179.4907176 + 69 TORSION 4 2 7 6 -0.0082264 -0.4713356 + 70 TORSION 4 3 1 6 -0.0044687 -0.2560360 + 71 TORSION 5 12 13 7 -3.0249414 -173.3163763 + 72 TORSION 6 11 10 14 -3.1373419 -179.7564507 + 73 TORSION 6 7 13 12 1.2535933 71.8256073 + 74 TORSION 6 7 2 16 3.1307790 179.3804206 + 75 TORSION 6 1 3 17 3.1392235 179.8642578 + 76 TORSION 7 6 11 10 0.0327075 1.8740008 + 77 TORSION 7 6 11 8 -3.1252435 -179.0632631 + 78 TORSION 7 2 4 18 3.1403801 179.9305279 + 79 TORSION 7 6 1 15 3.1366047 179.7142139 + 80 TORSION 7 13 12 9 0.1321917 7.5740264 + 81 TORSION 8 11 10 14 0.0199185 1.1412472 + 82 TORSION 9 12 5 19 -2.1194159 -121.4335846 + 83 TORSION 9 12 5 21 2.1025156 120.4652682 + 84 TORSION 9 12 5 20 -0.0120017 -0.6876464 + 85 TORSION 11 6 1 15 -0.0257389 -1.4747297 + 86 TORSION 11 6 7 13 -0.0214334 -1.2280426 + 87 TORSION 13 12 5 19 1.0386826 59.5121267 + 88 TORSION 13 12 5 21 -1.0225713 -58.5890205 + 89 TORSION 13 12 5 20 -3.1370886 -179.7419351 + 90 TORSION 13 7 2 16 0.0453550 2.5986509 + 91 TORSION 15 1 3 17 -0.0067891 -0.3889886 + 92 TORSION 16 2 4 18 0.0014572 0.0834906 + 93 TORSION 17 3 4 18 0.0053338 0.3056028 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7858793 * 1.3924356 * 2.4148565 * 5.8619503 + 2 CARB 2.7858793 * 0.0000000 2.4214624 * 1.3961788 * 4.6200434 + 3 CARB 1.3924356 * 2.4214624 * 0.0000000 1.4011607 * 6.4798698 + 4 CARB 2.4148565 * 1.3961788 * 1.4011607 * 0.0000000 5.9531760 + 5 CARB 5.8619503 4.6200434 6.4798698 5.9531760 0.0000000 + 6 CARB 1.4103737 * 2.4404616 * 2.4453438 * 2.8220199 * 4.4977822 + 7 CARB 2.4162873 * 1.3964762 * 2.7981640 * 2.4214320 * 3.7101019 + 8 OXYG 2.7979424 * 4.8453865 4.1902350 5.0415530 5.5869463 + 9 OXYG 4.4293568 3.6813557 5.0328054 4.7221408 2.4463730 * + 10 OXYG 3.6802528 4.3080011 4.8608675 5.1124580 3.4327329 + 11 CARB 2.4465218 * 3.8376629 3.7513352 4.2962391 4.4608528 + 12 CARB 4.5195194 3.4160874 5.1117526 4.6616076 1.4973094 * + 13 OXYG 3.7349100 2.3798160 * 4.2044055 3.6739470 2.3731008 * + 14 HYDR 4.3755079 5.2773613 5.6476418 6.0217113 3.9831182 + 15 HYDR 1.0837784 * 3.8693935 2.1618105 * 3.4061800 6.5856052 + 16 HYDR 3.8691638 1.0835660 * 3.4134000 2.1683476 * 4.4965740 + 17 HYDR 2.1505957 * 3.4065014 1.0845148 * 2.1623786 * 7.5582325 + 18 HYDR 3.4012081 2.1515442 * 2.1629215 * 1.0851554 * 6.7429152 + 19 HYDR 5.9227171 4.9921960 6.6800077 6.2849636 1.0943383 * + 20 HYDR 6.5748128 5.4605254 7.2372081 6.7560080 1.0903014 * + 21 HYDR 6.3391241 4.6448651 6.7661798 6.0345002 1.0949081 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103737 * 2.4162873 * 2.7979424 * 4.4293568 3.6802528 + 2 CARB 2.4404616 * 1.3964762 * 4.8453865 3.6813557 4.3080011 + 3 CARB 2.4453438 * 2.7981640 * 4.1902350 5.0328054 4.8608675 + 4 CARB 2.8220199 * 2.4214320 * 5.0415530 4.7221408 5.1124580 + 5 CARB 4.4977822 3.7101019 5.5869463 2.4463730 * 3.4327329 + 6 CARB 0.0000000 1.4100227 * 2.4052202 * 3.3015721 2.4201494 * + 7 CARB 1.4100227 * 0.0000000 3.7070263 2.8022648 * 2.9142468 * + 8 OXYG 2.4052202 * 3.7070263 0.0000000 4.5032169 2.2733108 * + 9 OXYG 3.3015721 2.8022648 * 4.5032169 0.0000000 3.0901093 + 10 OXYG 2.4201494 * 2.9142468 * 2.2733108 * 3.0901093 0.0000000 + 11 CARB 1.4790631 * 2.5789003 * 1.2399882 * 3.4879856 1.3805472 * + 12 CARB 3.2207531 2.4491685 * 4.5901258 1.2250277 * 2.7657772 * + 13 OXYG 2.4785197 * 1.4093169 * 4.2959985 2.3128129 * 2.7037704 * + 14 HYDR 3.2510587 3.8868753 2.3223358 * 3.7688936 0.9821638 * + 15 HYDR 2.1377518 * 3.3875396 2.4082571 * 5.1005706 3.9473554 + 16 HYDR 3.4085506 2.1353801 * 5.7977550 3.9017515 4.9485704 + 17 HYDR 3.4240311 3.8826539 4.8174987 6.0231655 5.8032519 + 18 HYDR 3.9071456 3.4020319 6.1012597 5.5590907 6.1771491 + 19 HYDR 4.5174167 3.9280330 5.2924162 3.1371051 3.0288279 + 20 HYDR 5.2297066 4.5498597 6.0913336 2.6133298 * 3.9866766 + 21 HYDR 5.0343247 4.0054017 6.4145547 3.1473808 4.2997983 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4465218 * 4.5195194 3.7349100 4.3755079 1.0837784 * + 2 CARB 3.8376629 3.4160874 2.3798160 * 5.2773613 3.8693935 + 3 CARB 3.7513352 5.1117526 4.2044055 5.6476418 2.1618105 * + 4 CARB 4.2962391 4.6616076 3.6739470 6.0217113 3.4061800 + 5 CARB 4.4608528 1.4973094 * 2.3731008 * 3.9831182 6.5856052 + 6 CARB 1.4790631 * 3.2207531 2.4785197 * 3.2510587 2.1377518 * + 7 CARB 2.5789003 * 2.4491685 * 1.4093169 * 3.8868753 3.3875396 + 8 OXYG 1.2399882 * 4.5901258 4.2959985 2.3223358 * 2.4082571 * + 9 OXYG 3.4879856 1.2250277 * 2.3128129 * 3.7688936 5.1005706 + 10 OXYG 1.3805472 * 2.7657772 * 2.7037704 * 0.9821638 * 3.9473554 + 11 CARB 0.0000000 3.4239960 3.0568038 1.9324925 * 2.5770658 * + 12 CARB 3.4239960 0.0000000 1.4074398 * 3.5373934 5.2770871 + 13 OXYG 3.0568038 1.4074398 * 0.0000000 3.6439189 4.6077108 + 14 HYDR 1.9324925 * 3.5373934 3.6439189 0.0000000 4.4391740 + 15 HYDR 2.5770658 * 5.2770871 4.6077108 4.4391740 0.0000000 + 16 HYDR 4.7092154 3.5034301 2.5486164 * 5.9306772 4.9524659 + 17 HYDR 4.5969575 6.1746416 5.2887506 6.5250362 2.4948494 * + 18 HYDR 5.3810227 5.5045439 4.5305017 7.0968302 4.3104623 + 19 HYDR 4.2338232 2.1249238 * 2.6175597 * 3.4383012 6.5529570 + 20 HYDR 5.0592063 2.1280691 * 3.3147220 4.3734894 7.2357230 + 21 HYDR 5.2298127 2.1407863 * 2.6291534 * 4.9270235 7.1679957 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8691638 2.1505957 * 3.4012081 5.9227171 6.5748128 + 2 CARB 1.0835660 * 3.4065014 2.1515442 * 4.9921960 5.4605254 + 3 CARB 3.4134000 1.0845148 * 2.1629215 * 6.6800077 7.2372081 + 4 CARB 2.1683476 * 2.1623786 * 1.0851554 * 6.2849636 6.7560080 + 5 CARB 4.4965740 7.5582325 6.7429152 1.0943383 * 1.0903014 * + 6 CARB 3.4085506 3.4240311 3.9071456 4.5174167 5.2297066 + 7 CARB 2.1353801 * 3.8826539 3.4020319 3.9280330 4.5498597 + 8 OXYG 5.7977550 4.8174987 6.1012597 5.2924162 6.0913336 + 9 OXYG 3.9017515 6.0231655 5.5590907 3.1371051 2.6133298 * + 10 OXYG 4.9485704 5.8032519 6.1771491 3.0288279 3.9866766 + 11 CARB 4.7092154 4.5969575 5.3810227 4.2338232 5.0592063 + 12 CARB 3.5034301 6.1746416 5.5045439 2.1249238 * 2.1280691 * + 13 OXYG 2.5486164 * 5.2887506 4.5305017 2.6175597 * 3.3147220 + 14 HYDR 5.9306772 6.5250362 7.0968302 3.4383012 4.3734894 + 15 HYDR 4.9524659 2.4948494 * 4.3104623 6.5529570 7.2357230 + 16 HYDR 0.0000000 4.3167125 2.4994568 * 4.9875575 5.3389396 + 17 HYDR 4.3167125 0.0000000 2.4980683 * 7.7549818 8.2969144 + 18 HYDR 2.4994568 * 2.4980683 * 0.0000000 7.1425182 7.5404274 + 19 HYDR 4.9875575 7.7549818 7.1425182 0.0000000 1.7911288 * + 20 HYDR 5.3389396 8.2969144 7.5404274 1.7911288 * 0.0000000 + 21 HYDR 4.2765293 7.8435857 6.6958815 1.7668595 * 1.7883593 * + + 21 HYDR + + 1 CARB 6.3391241 + 2 CARB 4.6448651 + 3 CARB 6.7661798 + 4 CARB 6.0345002 + 5 CARB 1.0949081 * + 6 CARB 5.0343247 + 7 CARB 4.0054017 + 8 OXYG 6.4145547 + 9 OXYG 3.1473808 + 10 OXYG 4.2997983 + 11 CARB 5.2298127 + 12 CARB 2.1407863 * + 13 OXYG 2.6291534 * + 14 HYDR 4.9270235 + 15 HYDR 7.1679957 + 16 HYDR 4.2765293 + 17 HYDR 7.8435857 + 18 HYDR 6.6958815 + 19 HYDR 1.7668595 * + 20 HYDR 1.7883593 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3720.8 ( 62.0 MIN) + TOTAL WALL CLOCK TIME= 3721.0 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3720.8 ( 62.0 MIN) + TOTAL WALL CLOCK TIME= 3721.0 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448113205 -648.1448113205 0.003657362 0.001261438 0.000000000 1.000000000 25778000 595481 + 2 1 0 -648.1448689200 -0.0000575995 0.002285099 0.000774636 0.000000000 1.000000000 23835579 728117 + 3 2 0 -648.1448615431 0.0000073770 0.001380057 0.001456913 0.000000000 1.000000000 22590457 765537 + 4 3 0 -648.1448734943 -0.0000119512 0.000323566 0.000141294 0.000000000 1.000000000 22012602 781428 + 5 4 0 -648.1448737823 -0.0000002881 0.000063823 0.000037763 0.000000000 1.000000000 20129827 829965 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464459805 -0.0015721982 0.003837414 0.001198329 25777978 595484 + 7 6 0 -648.1464767078 -0.0000307272 0.001997587 0.000713171 23783688 729846 + 8 7 0 -648.1464724398 0.0000042679 0.001136499 0.001196349 22429248 769959 + 9 8 0 -648.1464804511 -0.0000080113 0.000295961 0.000130038 21797455 787272 + 10 9 0 -648.1464806959 -0.0000002448 0.000052246 0.000032546 20001717 833126 + 11 10 0 -648.1464807118 -0.0000000159 0.000031758 0.000024357 18736724 861701 + 12 11 0 -648.1464807151 -0.0000000033 0.000010770 0.000010808 17338524 893542 + 13 12 0 -648.1464807157 -0.0000000006 0.000003403 0.000003199 15785890 926767 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464807157 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3218348513 + TOTAL ELECTRON NUMBER = 94.0001069778 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.96 TOTAL CPU TIME = 3862.8 ( 64.4 MIN) + TOTAL WALL CLOCK TIME= 3863.0 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3863.0 ( 64.4 MIN) + TOTAL WALL CLOCK TIME= 3863.2 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 3896.8 ( 64.9 MIN) + TOTAL WALL CLOCK TIME= 3897.0 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 3900.0 ( 65.0 MIN) + TOTAL WALL CLOCK TIME= 3900.3 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 21 ENERGY= -648.1464807 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002941 0.0000843 -0.0001926 + 2 CARBON 6.0 0.0002135 0.0001169 0.0000696 + 3 CARBON 6.0 -0.0000710 -0.0000729 -0.0000375 + 4 CARBON 6.0 -0.0000237 -0.0000474 0.0000055 + 5 CARBON 6.0 0.0001404 0.0000510 -0.0001326 + 6 CARBON 6.0 -0.0001368 0.0001053 0.0005512 + 7 CARBON 6.0 -0.0001371 -0.0001039 -0.0003737 + 8 OXYGEN 8.0 0.0000170 -0.0000758 -0.0000491 + 9 OXYGEN 8.0 0.0000306 -0.0000214 0.0000709 + 10 OXYGEN 8.0 -0.0000968 0.0001377 0.0003558 + 11 CARBON 6.0 0.0000669 -0.0000353 -0.0003630 + 12 CARBON 6.0 -0.0001260 0.0002383 0.0000159 + 13 OXYGEN 8.0 0.0001118 -0.0002057 0.0000759 + 14 HYDROGEN 1.0 0.0000349 -0.0000647 -0.0001491 + 15 HYDROGEN 1.0 -0.0001283 -0.0000581 0.0000560 + 16 HYDROGEN 1.0 -0.0000598 -0.0000606 -0.0000782 + 17 HYDROGEN 1.0 -0.0000139 0.0000471 0.0001271 + 18 HYDROGEN 1.0 -0.0000188 -0.0000096 -0.0000816 + 19 HYDROGEN 1.0 -0.0000183 -0.0000135 0.0000285 + 20 HYDROGEN 1.0 -0.0000182 -0.0000818 -0.0000007 + 21 HYDROGEN 1.0 -0.0000605 0.0000699 0.0001015 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7168445 0.0001124 + 2 SYM.CRD. 1.1576260 -0.0000141 + 3 SYM.CRD. 0.1493861 -0.0000062 + 4 SYM.CRD. -0.8537448 -0.0000330 + 5 SYM.CRD. 1.4900087 0.0000453 + 6 SYM.CRD. -2.7717219 0.0000955 + 7 SYM.CRD. 1.0664914 0.0000781 + 8 SYM.CRD. 0.1361301 -0.0000715 + 9 SYM.CRD. 1.5067171 -0.0000235 + 10 SYM.CRD. 0.8215363 -0.0000224 + 11 SYM.CRD. 0.2386340 0.0000426 + 12 SYM.CRD. -0.3304747 -0.0001236 + 13 SYM.CRD. -2.8169398 -0.0001622 + 14 SYM.CRD. 0.2551801 -0.0000645 + 15 SYM.CRD. 1.3475292 -0.0000599 + 16 SYM.CRD. 1.6655613 -0.0000223 + 17 SYM.CRD. 0.5272750 -0.0002856 + 18 SYM.CRD. -0.4361870 0.0001651 + 19 SYM.CRD. 0.2814263 0.0000137 + 20 SYM.CRD. -1.3667548 0.0000170 + 21 SYM.CRD. -1.0438834 0.0000071 + 22 SYM.CRD. -0.9776372 -0.0001431 + 23 SYM.CRD. -1.4050222 0.0000732 + 24 SYM.CRD. 1.0739619 0.0000256 + 25 SYM.CRD. -0.0415390 0.0000752 + 26 SYM.CRD. -0.3029540 -0.0000220 + 27 SYM.CRD. 3.2779171 0.0000744 + 28 SYM.CRD. 0.2227468 -0.0000266 + 29 SYM.CRD. -0.8664445 -0.0000923 + 30 SYM.CRD. -1.3121223 -0.0002052 + 31 SYM.CRD. -0.3712651 0.0000780 + 32 SYM.CRD. -0.5629703 -0.0000023 + 33 SYM.CRD. 0.4193465 -0.0000303 + 34 SYM.CRD. 0.0054310 -0.0000521 + 35 SYM.CRD. -0.6448834 0.0000043 + 36 SYM.CRD. 0.5527774 -0.0000042 + 37 SYM.CRD. -0.0705209 0.0000043 + 38 SYM.CRD. 0.2830258 -0.0000423 + 39 SYM.CRD. -0.6145756 -0.0000252 + 40 SYM.CRD. -0.1091154 -0.0000155 + 41 SYM.CRD. -0.0421536 0.0000221 + 42 SYM.CRD. 0.1097696 0.0000698 + 43 SYM.CRD. 0.2969540 0.0001603 + 44 SYM.CRD. 0.0178180 0.0000765 + 45 SYM.CRD. 0.2832590 -0.0001390 + 46 SYM.CRD. 0.1903557 -0.0001347 + 47 SYM.CRD. 0.0777732 0.0000238 + 48 SYM.CRD. 1.7944653 0.0000438 + 49 SYM.CRD. 0.2685977 -0.0000457 + 50 SYM.CRD. -0.3714101 0.0000316 + 51 SYM.CRD. -0.6433683 0.0000400 + 52 SYM.CRD. 0.3777769 0.0000731 + 53 SYM.CRD. 0.6242618 -0.0001148 + 54 SYM.CRD. -0.3055982 0.0001098 + 55 SYM.CRD. 0.5086793 0.0000388 + 56 SYM.CRD. -0.2102098 0.0001341 + 57 SYM.CRD. 0.4862805 -0.0001806 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005540 RMS GRADIENT = 0.0001436 + + NSERCH: 21 E= -648.1464807157 GRAD. MAX= 0.0005540 R.M.S.= 0.0001436 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000029171 + PREDICTED ENERGY CHANGE WAS -0.0000021100 RATIO= 1.383 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011726 + RADIUS OF STEP TAKEN= 0.01173 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001269 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0908755675 -0.1906245969 0.3298935517 + CARBON 6.0 0.8011326395 2.0731608097 -0.6570307640 + CARBON 6.0 2.8349351932 0.9426179707 0.0132771225 + CARBON 6.0 2.1869519844 2.0788714223 -0.4898557584 + CARBON 6.0 -3.6444047430 0.9470775809 -0.0924486598 + CARBON 6.0 0.6908755634 -0.2237415485 0.1601937950 + CARBON 6.0 0.0581036285 0.9360449747 -0.3315962644 + OXYGEN 8.0 0.6296264035 -2.4951056610 0.9493517765 + OXYGEN 8.0 -1.9253773088 1.1381304188 1.6377002201 + OXYGEN 8.0 -1.3251125003 -1.5589527916 0.2627097661 + CARBON 6.0 0.0341245453 -1.5048476210 0.4994096136 + CARBON 6.0 -2.2567640936 1.0354068807 0.4629552018 + OXYGEN 8.0 -1.3251918181 1.0066014689 -0.5919997045 + HYDROGEN 1.0 -1.6533548274 -2.4464187412 0.5260534610 + HYDROGEN 1.0 2.5672237606 -1.0855904104 0.7129099383 + HYDROGEN 1.0 0.2736783718 2.9384332074 -1.0407286208 + HYDROGEN 1.0 3.9102446243 0.9430846526 0.1543025888 + HYDROGEN 1.0 2.7567832010 2.9660054549 -0.7464760091 + HYDROGEN 1.0 -3.7475898196 0.0143391181 -0.6554464631 + HYDROGEN 1.0 -4.3683726593 0.9761022038 0.7222600063 + HYDROGEN 1.0 -3.8309359342 1.7742393456 -0.7851814902 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480419 1.0837772 + 2 STRETCH 1 6 2.6657161 1.4106363 + 3 STRETCH 1 3 2.6308009 1.3921600 + 4 STRETCH 2 7 2.6395570 1.3967935 + 5 STRETCH 2 4 2.6378269 1.3958780 + 6 STRETCH 2 16 2.0476542 1.0835720 + 7 STRETCH 3 4 2.6483799 1.4014624 + 8 STRETCH 3 17 2.0494414 1.0845178 + 9 STRETCH 4 18 2.0506517 1.0851582 + 10 STRETCH 5 20 2.0603406 1.0902854 + 11 STRETCH 5 12 2.8294330 1.4972715 + 12 STRETCH 5 21 2.0691156 1.0949289 + 13 STRETCH 5 19 2.0680327 1.0943559 + 14 STRETCH 6 11 2.7950204 1.4790612 + 15 STRETCH 6 7 2.6640194 1.4097385 + 16 STRETCH 7 13 2.6633034 1.4093596 + 17 STRETCH 8 11 2.3433222 1.2400328 + 18 STRETCH 9 12 2.3147371 1.2249062 + 19 STRETCH 10 14 1.8560618 0.9821857 + 20 STRETCH 10 11 2.6092453 1.3807532 + 21 STRETCH 12 13 2.6601453 1.4076884 + 22 BEND 1 3 17 2.0952068 120.0465079 + 23 BEND 1 3 4 2.0880639 119.6372471 + 24 BEND 1 6 11 2.0190901 115.6853434 + 25 BEND 1 6 7 2.0579653 117.9127256 + 26 BEND 2 7 13 2.0245157 115.9962080 + 27 BEND 2 4 3 2.0929053 119.9146417 + 28 BEND 2 7 6 2.1086053 120.8141816 + 29 BEND 2 4 18 2.0901881 119.7589545 + 30 BEND 3 1 6 2.1202073 121.4789312 + 31 BEND 3 1 15 2.1149180 121.1758776 + 32 BEND 3 4 18 2.1000822 120.3258471 + 33 BEND 4 3 17 2.0999129 120.3161438 + 34 BEND 4 2 16 2.1204686 121.4939026 + 35 BEND 4 2 7 2.0984961 120.2349686 + 36 BEND 5 12 13 1.9114653 109.5188963 + 37 BEND 5 12 9 2.2286656 127.6931335 + 38 BEND 6 11 8 2.1672034 124.1716110 + 39 BEND 6 7 13 2.1486168 123.1066759 + 40 BEND 6 1 15 2.0480488 117.3445545 + 41 BEND 6 11 10 2.0172146 115.5778802 + 42 BEND 7 13 12 2.1084143 120.8032396 + 43 BEND 7 6 11 2.2059338 126.3906953 + 44 BEND 7 2 16 2.0642178 118.2709661 + 45 BEND 8 11 10 2.0986232 120.2422506 + 46 BEND 9 12 13 2.1429134 122.7798922 + 47 BEND 11 10 14 1.8948703 108.5680683 + 48 BEND 12 5 19 1.9055114 109.1777612 + 49 BEND 12 5 21 1.9262390 110.3653665 + 50 BEND 12 5 20 1.9141441 109.6723777 + 51 BEND 19 5 21 1.8779384 107.5979456 + 52 BEND 19 5 20 1.9225071 110.1515433 + 53 BEND 20 5 21 1.9172126 109.8481900 + 54 TORSION 1 6 7 13 3.0969955 177.4447706 + 55 TORSION 1 3 4 18 -3.1345507 -179.5965234 + 56 TORSION 1 6 7 2 0.0155424 0.8905126 + 57 TORSION 1 3 4 2 0.0117906 0.6755532 + 58 TORSION 1 6 11 10 -3.0816282 -176.5642888 + 59 TORSION 1 6 11 8 0.0416972 2.3890746 + 60 TORSION 2 7 6 11 -3.1037596 -177.8323280 + 61 TORSION 2 4 3 17 -3.1318202 -179.4400797 + 62 TORSION 2 7 13 12 -1.9496307 -111.7056114 + 63 TORSION 3 1 6 7 -0.0099363 -0.5693092 + 64 TORSION 3 4 2 16 3.1379667 179.7922473 + 65 TORSION 3 4 2 7 -0.0062323 -0.3570862 + 66 TORSION 3 1 6 11 3.1117455 178.2898816 + 67 TORSION 4 2 7 13 -3.0932434 -177.2297890 + 68 TORSION 4 3 1 15 3.1328106 179.4968265 + 69 TORSION 4 2 7 6 -0.0076931 -0.4407817 + 70 TORSION 4 3 1 6 -0.0035801 -0.2051235 + 71 TORSION 5 12 13 7 -3.0255656 -173.3521391 + 72 TORSION 6 11 10 14 -3.1371483 -179.7453573 + 73 TORSION 6 7 13 12 1.2494228 71.5866517 + 74 TORSION 6 7 2 16 3.1313761 179.4146361 + 75 TORSION 6 1 3 17 3.1400252 179.9101934 + 76 TORSION 7 6 11 10 0.0381074 2.1833940 + 77 TORSION 7 6 11 8 -3.1217525 -178.8632426 + 78 TORSION 7 2 4 18 3.1400819 179.9134379 + 79 TORSION 7 6 1 15 3.1366669 179.7177758 + 80 TORSION 7 13 12 9 0.1328068 7.6092692 + 81 TORSION 8 11 10 14 0.0219388 1.2570000 + 82 TORSION 9 12 5 19 -2.1190262 -121.4112566 + 83 TORSION 9 12 5 21 2.1034491 120.5187550 + 84 TORSION 9 12 5 20 -0.0110710 -0.6343229 + 85 TORSION 11 6 1 15 -0.0248366 -1.4230334 + 86 TORSION 11 6 7 13 -0.0223065 -1.2780701 + 87 TORSION 13 12 5 19 1.0403951 59.6102505 + 88 TORSION 13 12 5 21 -1.0203149 -58.4597379 + 89 TORSION 13 12 5 20 -3.1348350 -179.6128158 + 90 TORSION 13 7 2 16 0.0458259 2.6256288 + 91 TORSION 15 1 3 17 -0.0067694 -0.3878566 + 92 TORSION 16 2 4 18 0.0010956 0.0627715 + 93 TORSION 17 3 4 18 0.0050238 0.2878437 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7860691 * 1.3921600 * 2.4149186 * 5.8622674 + 2 CARB 2.7860691 * 0.0000000 2.4215269 * 1.3958780 * 4.6205648 + 3 CARB 1.3921600 * 2.4215269 * 0.0000000 1.4014624 * 6.4802040 + 4 CARB 2.4149186 * 1.3958780 * 1.4014624 * 0.0000000 5.9534537 + 5 CARB 5.8622674 4.6205648 6.4802040 5.9534537 0.0000000 + 6 CARB 1.4106363 * 2.4404453 * 2.4451934 * 2.8218497 * 4.4976995 + 7 CARB 2.4164261 * 1.3967935 * 2.7981734 * 2.4213826 * 3.7102401 + 8 OXYG 2.7981441 * 4.8455070 4.1901750 5.0416116 5.5858138 + 9 OXYG 4.4278929 3.6842813 5.0336419 4.7246947 2.4464202 * + 10 OXYG 3.6804633 4.3080263 4.8606656 5.1122125 3.4329932 + 11 CARB 2.4466595 * 3.8376816 3.7511269 4.2960859 4.4602479 + 12 CARB 4.5191624 3.4178991 5.1123597 4.6629690 1.4972715 * + 13 OXYG 3.7353385 2.3797129 * 4.2044156 3.6736018 2.3731504 * + 14 HYDR 4.3756539 5.2773854 5.6474115 6.0214848 3.9827932 + 15 HYDR 1.0837772 * 3.8695639 2.1621250 * 3.4066216 6.5851857 + 16 HYDR 3.8693428 1.0835720 * 3.4138311 2.1686224 * 4.4962326 + 17 HYDR 2.1508679 * 3.4061578 1.0845178 * 2.1621029 * 7.5586791 + 18 HYDR 3.4009289 2.1516833 * 2.1627366 * 1.0851582 * 6.7438141 + 19 HYDR 5.9245745 4.9929576 6.6812071 6.2855788 1.0943559 * + 20 HYDR 6.5754917 5.4616633 7.2381919 6.7570412 1.0902854 * + 21 HYDR 6.3381333 4.6434724 6.7648332 6.0328263 1.0949289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4106363 * 2.4164261 * 2.7981441 * 4.4278929 3.6804633 + 2 CARB 2.4404453 * 1.3967935 * 4.8455070 3.6842813 4.3080263 + 3 CARB 2.4451934 * 2.7981734 * 4.1901750 5.0336419 4.8606656 + 4 CARB 2.8218497 * 2.4213826 * 5.0416116 4.7246947 5.1122125 + 5 CARB 4.4976995 3.7102401 5.5858138 2.4464202 * 3.4329932 + 6 CARB 0.0000000 1.4097385 * 2.4053309 * 3.2988634 2.4202286 * + 7 CARB 1.4097385 * 0.0000000 3.7067858 2.8023497 * 2.9140179 * + 8 OXYG 2.4053309 * 3.7067858 0.0000000 4.4946938 2.2735135 * + 9 OXYG 3.2988634 2.8023497 * 4.4946938 0.0000000 3.0862881 + 10 OXYG 2.4202286 * 2.9140179 * 2.2735135 * 3.0862881 0.0000000 + 11 CARB 1.4790612 * 2.5785854 * 1.2400328 * 3.4814776 1.3807532 * + 12 CARB 3.2195805 2.4494484 * 4.5861041 1.2249062 * 2.7638334 * + 13 OXYG 2.4787228 * 1.4093596 * 4.2963975 2.3128087 * 2.7041814 * + 14 HYDR 3.2510865 3.8866070 2.3224029 * 3.7628111 0.9821857 * + 15 HYDR 2.1375128 * 3.3872831 2.4076797 * 5.0974146 3.9467751 + 16 HYDR 3.4081692 2.1351580 * 5.7974532 3.9052423 4.9478849 + 17 HYDR 3.4243036 3.8826714 4.8182685 6.0243667 5.8035255 + 18 HYDR 3.9069823 3.4023134 6.1011771 5.5630972 6.1770200 + 19 HYDR 4.5190626 3.9290868 5.2945927 3.1371782 3.0309495 + 20 HYDR 5.2298696 4.5503747 6.0894047 2.6139071 * 3.9873704 + 21 HYDR 5.0331343 4.0041151 6.4134646 3.1474027 4.2996973 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4466595 * 4.5191624 3.7353385 4.3756539 1.0837772 * + 2 CARB 3.8376816 3.4178991 2.3797129 * 5.2773854 3.8695639 + 3 CARB 3.7511269 5.1123597 4.2044156 5.6474115 2.1621250 * + 4 CARB 4.2960859 4.6629690 3.6736018 6.0214848 3.4066216 + 5 CARB 4.4602479 1.4972715 * 2.3731504 * 3.9827932 6.5851857 + 6 CARB 1.4790612 * 3.2195805 2.4787228 * 3.2510865 2.1375128 * + 7 CARB 2.5785854 * 2.4494484 * 1.4093596 * 3.8866070 3.3872831 + 8 OXYG 1.2400328 * 4.5861041 4.2963975 2.3224029 * 2.4076797 * + 9 OXYG 3.4814776 1.2249062 * 2.3128087 * 3.7628111 5.0974146 + 10 OXYG 1.3807532 * 2.7638334 * 2.7041814 * 0.9821857 * 3.9467751 + 11 CARB 0.0000000 3.4208760 3.0571706 1.9325767 * 2.5764221 * + 12 CARB 3.4208760 0.0000000 1.4076884 * 3.5342883 5.2756010 + 13 OXYG 3.0571706 1.4076884 * 0.0000000 3.6443219 4.6077061 + 14 HYDR 1.9325767 * 3.5342883 3.6443219 0.0000000 4.4384741 + 15 HYDR 2.5764221 * 5.2756010 4.6077061 4.4384741 0.0000000 + 16 HYDR 4.7087319 3.5050982 2.5474924 * 5.9299995 4.9526119 + 17 HYDR 4.5973664 6.1754179 5.2887424 6.5253790 2.4962511 * + 18 HYDR 5.3808576 5.5068676 4.5305239 7.0966883 4.3105880 + 19 HYDR 4.2359160 2.1250795 * 2.6185153 * 3.4405075 6.5543203 + 20 HYDR 5.0583353 2.1282967 * 3.3149900 4.3730388 7.2355485 + 21 HYDR 5.2288888 2.1404989 * 2.6278015 * 4.9269820 7.1665439 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8693428 2.1508679 * 3.4009289 5.9245745 6.5754917 + 2 CARB 1.0835720 * 3.4061578 2.1516833 * 4.9929576 5.4616633 + 3 CARB 3.4138311 1.0845178 * 2.1627366 * 6.6812071 7.2381919 + 4 CARB 2.1686224 * 2.1621029 * 1.0851582 * 6.2855788 6.7570412 + 5 CARB 4.4962326 7.5586791 6.7438141 1.0943559 * 1.0902854 * + 6 CARB 3.4081692 3.4243036 3.9069823 4.5190626 5.2298696 + 7 CARB 2.1351580 * 3.8826714 3.4023134 3.9290868 4.5503747 + 8 OXYG 5.7974532 4.8182685 6.1011771 5.2945927 6.0894047 + 9 OXYG 3.9052423 6.0243667 5.5630972 3.1371782 2.6139071 * + 10 OXYG 4.9478849 5.8035255 6.1770200 3.0309495 3.9873704 + 11 CARB 4.7087319 4.5973664 5.3808576 4.2359160 5.0583353 + 12 CARB 3.5050982 6.1754179 5.5068676 2.1250795 * 2.1282967 * + 13 OXYG 2.5474924 * 5.2887424 4.5305239 2.6185153 * 3.3149900 + 14 HYDR 5.9299995 6.5253790 7.0966883 3.4405075 4.3730388 + 15 HYDR 4.9526119 2.4962511 * 4.3105880 6.5543203 7.2355485 + 16 HYDR 0.0000000 4.3167267 2.5006308 * 4.9869195 5.3392424 + 17 HYDR 4.3167267 0.0000000 2.4968148 * 7.7563323 8.2981426 + 18 HYDR 2.5006308 * 2.4968148 * 0.0000000 7.1433528 7.5421977 + 19 HYDR 4.9869195 7.7563323 7.1433528 0.0000000 1.7912104 * + 20 HYDR 5.3392424 8.2981426 7.5421977 1.7912104 * 0.0000000 + 21 HYDR 4.2741678 7.8421505 6.6947627 1.7666427 * 1.7883627 * + + 21 HYDR + + 1 CARB 6.3381333 + 2 CARB 4.6434724 + 3 CARB 6.7648332 + 4 CARB 6.0328263 + 5 CARB 1.0949289 * + 6 CARB 5.0331343 + 7 CARB 4.0041151 + 8 OXYG 6.4134646 + 9 OXYG 3.1474027 + 10 OXYG 4.2996973 + 11 CARB 5.2288888 + 12 CARB 2.1404989 * + 13 OXYG 2.6278015 * + 14 HYDR 4.9269820 + 15 HYDR 7.1665439 + 16 HYDR 4.2741678 + 17 HYDR 7.8421505 + 18 HYDR 6.6947627 + 19 HYDR 1.7666427 * + 20 HYDR 1.7883627 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3900.1 ( 65.0 MIN) + TOTAL WALL CLOCK TIME= 3900.3 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3900.1 ( 65.0 MIN) + TOTAL WALL CLOCK TIME= 3900.3 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448161258 -648.1448161258 0.003415173 0.001180106 0.000000000 1.000000000 25779883 595476 + 2 1 0 -648.1448755415 -0.0000594157 0.002323150 0.000783645 0.000000000 1.000000000 23831055 728058 + 3 2 0 -648.1448679683 0.0000075732 0.001410934 0.001478469 0.000000000 1.000000000 22605759 765160 + 4 3 0 -648.1448803072 -0.0000123389 0.000333502 0.000148318 0.000000000 1.000000000 22042194 780729 + 5 4 0 -648.1448806024 -0.0000002952 0.000063438 0.000037859 0.000000000 1.000000000 20147339 829390 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464494143 -0.0015688119 0.003906077 0.001201263 25779940 595469 + 7 6 0 -648.1464799318 -0.0000305175 0.002000100 0.000714711 23785266 729802 + 8 7 0 -648.1464756709 0.0000042609 0.001143255 0.001192437 22434590 769865 + 9 8 0 -648.1464837268 -0.0000080559 0.000295628 0.000131187 21800433 787184 + 10 9 0 -648.1464839736 -0.0000002468 0.000052028 0.000032407 20008170 832957 + 11 10 0 -648.1464839891 -0.0000000155 0.000031874 0.000025202 18729432 861812 + 12 11 0 -648.1464839925 -0.0000000034 0.000010708 0.000010856 17343423 893488 + 13 12 0 -648.1464839931 -0.0000000006 0.000003377 0.000003202 15788526 926675 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.4 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464839931 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3217054745 + TOTAL ELECTRON NUMBER = 94.0001141378 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.99 TOTAL CPU TIME = 4042.1 ( 67.4 MIN) + TOTAL WALL CLOCK TIME= 4042.3 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4042.3 ( 67.4 MIN) + TOTAL WALL CLOCK TIME= 4042.5 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 4076.1 ( 67.9 MIN) + TOTAL WALL CLOCK TIME= 4076.3 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 4079.4 ( 68.0 MIN) + TOTAL WALL CLOCK TIME= 4079.6 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 22 ENERGY= -648.1464840 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0005457 0.0002323 -0.0001361 + 2 CARBON 6.0 0.0005031 0.0002781 0.0000509 + 3 CARBON 6.0 -0.0000979 -0.0003494 0.0000443 + 4 CARBON 6.0 -0.0002602 0.0000694 -0.0000676 + 5 CARBON 6.0 0.0001422 0.0000482 -0.0000623 + 6 CARBON 6.0 -0.0002252 0.0002100 0.0003803 + 7 CARBON 6.0 -0.0001563 -0.0003475 -0.0002634 + 8 OXYGEN 8.0 0.0000823 -0.0001768 -0.0000813 + 9 OXYGEN 8.0 0.0000284 0.0000078 -0.0000833 + 10 OXYGEN 8.0 -0.0002065 0.0001472 0.0002508 + 11 CARBON 6.0 0.0000796 0.0000981 -0.0001666 + 12 CARBON 6.0 -0.0001885 0.0001179 0.0002127 + 13 OXYGEN 8.0 0.0001341 -0.0001494 -0.0000248 + 14 HYDROGEN 1.0 0.0000325 -0.0000770 -0.0001224 + 15 HYDROGEN 1.0 -0.0002043 -0.0001046 0.0000366 + 16 HYDROGEN 1.0 -0.0001348 -0.0000934 -0.0000566 + 17 HYDROGEN 1.0 -0.0000073 0.0001256 0.0000860 + 18 HYDROGEN 1.0 0.0000375 -0.0000392 -0.0000626 + 19 HYDROGEN 1.0 -0.0000191 -0.0000012 0.0000005 + 20 HYDROGEN 1.0 -0.0000338 -0.0000650 -0.0000200 + 21 HYDROGEN 1.0 -0.0000517 0.0000689 0.0000850 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7166507 0.0000548 + 2 SYM.CRD. 1.1578208 0.0000106 + 3 SYM.CRD. 0.1485508 -0.0000627 + 4 SYM.CRD. -0.8554678 -0.0000711 + 5 SYM.CRD. 1.4901688 0.0001140 + 6 SYM.CRD. -2.7706732 0.0000958 + 7 SYM.CRD. 1.0679081 0.0000794 + 8 SYM.CRD. 0.1362691 -0.0000008 + 9 SYM.CRD. 1.5066252 0.0000131 + 10 SYM.CRD. 0.8218120 0.0000207 + 11 SYM.CRD. 0.2386388 0.0000863 + 12 SYM.CRD. -0.3287179 -0.0000830 + 13 SYM.CRD. -2.8161325 -0.0001659 + 14 SYM.CRD. 0.2552450 -0.0000876 + 15 SYM.CRD. 1.3474357 -0.0000864 + 16 SYM.CRD. 1.6666382 0.0000852 + 17 SYM.CRD. 0.5298110 -0.0002648 + 18 SYM.CRD. -0.4379854 0.0001676 + 19 SYM.CRD. 0.2811293 0.0000573 + 20 SYM.CRD. -1.3673097 0.0000799 + 21 SYM.CRD. -1.0436000 0.0000744 + 22 SYM.CRD. -0.9769036 -0.0001598 + 23 SYM.CRD. -1.4055125 0.0000768 + 24 SYM.CRD. 1.0731661 0.0000207 + 25 SYM.CRD. -0.0417173 0.0000551 + 26 SYM.CRD. -0.3028268 -0.0000077 + 27 SYM.CRD. 3.2770462 0.0000607 + 28 SYM.CRD. 0.2241886 0.0000526 + 29 SYM.CRD. -0.8658703 -0.0002494 + 30 SYM.CRD. -1.3109056 -0.0002259 + 31 SYM.CRD. -0.3719104 0.0000872 + 32 SYM.CRD. -0.5621236 -0.0000127 + 33 SYM.CRD. 0.4197390 0.0000000 + 34 SYM.CRD. 0.0058723 -0.0000284 + 35 SYM.CRD. -0.6441527 -0.0000567 + 36 SYM.CRD. 0.5532301 -0.0000177 + 37 SYM.CRD. -0.0704183 -0.0000450 + 38 SYM.CRD. 0.2830671 -0.0000089 + 39 SYM.CRD. -0.6141925 -0.0001300 + 40 SYM.CRD. -0.1088454 -0.0000277 + 41 SYM.CRD. -0.0417524 0.0001673 + 42 SYM.CRD. 0.1088532 -0.0000399 + 43 SYM.CRD. 0.2973316 0.0003756 + 44 SYM.CRD. 0.0183506 0.0002092 + 45 SYM.CRD. 0.2825099 -0.0002901 + 46 SYM.CRD. 0.1904498 -0.0000795 + 47 SYM.CRD. 0.0777287 0.0000034 + 48 SYM.CRD. 1.7936033 -0.0000322 + 49 SYM.CRD. 0.2696606 0.0000434 + 50 SYM.CRD. -0.3715202 0.0000283 + 51 SYM.CRD. -0.6440189 -0.0000218 + 52 SYM.CRD. 0.3770442 0.0000274 + 53 SYM.CRD. 0.6246570 -0.0001155 + 54 SYM.CRD. -0.3070068 0.0000384 + 55 SYM.CRD. 0.5081786 0.0000494 + 56 SYM.CRD. -0.2105497 0.0000976 + 57 SYM.CRD. 0.4870294 -0.0001354 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005473 RMS GRADIENT = 0.0001737 + + NSERCH: 22 E= -648.1464839931 GRAD. MAX= 0.0005473 R.M.S.= 0.0001737 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000032773 + PREDICTED ENERGY CHANGE WAS -0.0000021531 RATIO= 1.522 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.022958 + RADIUS OF STEP TAKEN= 0.02296 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006022 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0909112649 -0.1904222663 0.3292523746 + CARBON 6.0 0.8017550327 2.0738861201 -0.6578790605 + CARBON 6.0 2.8353254316 0.9418092584 0.0107795975 + CARBON 6.0 2.1874876657 2.0786152713 -0.4921079138 + CARBON 6.0 -3.6444460001 0.9504976273 -0.0916101902 + CARBON 6.0 0.6906813979 -0.2228884036 0.1597282974 + CARBON 6.0 0.0583428373 0.9368882069 -0.3318082213 + OXYGEN 8.0 0.6270358159 -2.4906401359 0.9592816035 + OXYGEN 8.0 -1.9247324889 1.1290761721 1.6394039968 + OXYGEN 8.0 -1.3239905547 -1.5608898306 0.2533589138 + CARBON 6.0 0.0332572814 -1.5031014856 0.5012831672 + CARBON 6.0 -2.2565599383 1.0326343677 0.4642138251 + OXYGEN 8.0 -1.3252083202 1.0092799109 -0.5912834812 + HYDROGEN 1.0 -1.6530702491 -2.4471276749 0.5199032251 + HYDROGEN 1.0 2.5667699950 -1.0856327792 0.7122522551 + HYDROGEN 1.0 0.2738431752 2.9393678356 -1.0404542708 + HYDROGEN 1.0 3.9108906312 0.9423879093 0.1498432615 + HYDROGEN 1.0 2.7585602229 2.9648258231 -0.7491614889 + HYDROGEN 1.0 -3.7508658486 0.0202110772 -0.6581004551 + HYDROGEN 1.0 -4.3686735781 0.9796685471 0.7228228348 + HYDROGEN 1.0 -3.8274511809 1.7804882168 -0.7819307778 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480064 1.0837584 + 2 STRETCH 1 6 2.6660787 1.4108282 + 3 STRETCH 1 3 2.6304046 1.3919503 + 4 STRETCH 2 7 2.6400413 1.3970498 + 5 STRETCH 2 4 2.6373409 1.3956208 + 6 STRETCH 2 16 2.0476411 1.0835651 + 7 STRETCH 3 4 2.6489332 1.4017552 + 8 STRETCH 3 17 2.0494421 1.0845181 + 9 STRETCH 4 18 2.0506527 1.0851588 + 10 STRETCH 5 20 2.0602847 1.0902558 + 11 STRETCH 5 12 2.8294913 1.4973024 + 12 STRETCH 5 21 2.0691574 1.0949510 + 13 STRETCH 5 19 2.0680800 1.0943809 + 14 STRETCH 6 11 2.7951416 1.4791253 + 15 STRETCH 6 7 2.6634694 1.4094474 + 16 STRETCH 7 13 2.6636301 1.4095325 + 17 STRETCH 8 11 2.3432359 1.2399871 + 18 STRETCH 9 12 2.3148044 1.2249418 + 19 STRETCH 10 14 1.8561273 0.9822204 + 20 STRETCH 10 11 2.6095519 1.3809155 + 21 STRETCH 12 13 2.6604468 1.4078479 + 22 BEND 1 3 17 2.0961059 120.0980215 + 23 BEND 1 3 4 2.0881553 119.6424843 + 24 BEND 1 6 11 2.0189474 115.6771647 + 25 BEND 1 6 7 2.0580962 117.9202249 + 26 BEND 2 7 13 2.0236767 115.9481342 + 27 BEND 2 4 3 2.0929548 119.9174745 + 28 BEND 2 7 6 2.1087148 120.8204558 + 29 BEND 2 4 18 2.0911180 119.8122350 + 30 BEND 3 1 6 2.1200002 121.4670621 + 31 BEND 3 1 15 2.1152315 121.1938405 + 32 BEND 3 4 18 2.0991024 120.2697109 + 33 BEND 4 3 17 2.0989226 120.2594063 + 34 BEND 4 2 16 2.1211376 121.5322339 + 35 BEND 4 2 7 2.0983193 120.2248383 + 36 BEND 5 12 13 1.9113191 109.5105163 + 37 BEND 5 12 9 2.2288214 127.7020611 + 38 BEND 6 11 8 2.1673114 124.1777968 + 39 BEND 6 7 13 2.1493734 123.1500220 + 40 BEND 6 1 15 2.0479349 117.3380238 + 41 BEND 6 11 10 2.0170761 115.5699452 + 42 BEND 7 13 12 2.1085256 120.8096207 + 43 BEND 7 6 11 2.2059791 126.3932948 + 44 BEND 7 2 16 2.0637264 118.2428140 + 45 BEND 8 11 10 2.0985991 120.2408725 + 46 BEND 9 12 13 2.1428652 122.7771311 + 47 BEND 11 10 14 1.8947660 108.5620935 + 48 BEND 12 5 19 1.9059584 109.2033714 + 49 BEND 12 5 21 1.9255683 110.3269355 + 50 BEND 12 5 20 1.9144826 109.6917709 + 51 BEND 19 5 21 1.8773317 107.5631815 + 52 BEND 19 5 20 1.9228521 110.1713084 + 53 BEND 20 5 21 1.9173452 109.8557882 + 54 TORSION 1 6 7 13 3.0979140 177.4973958 + 55 TORSION 1 3 4 18 -3.1353701 -179.6434749 + 56 TORSION 1 6 7 2 0.0159264 0.9125150 + 57 TORSION 1 3 4 2 0.0110653 0.6339932 + 58 TORSION 1 6 11 10 -3.0717018 -175.9955484 + 59 TORSION 1 6 11 8 0.0484416 2.7755009 + 60 TORSION 2 7 6 11 -3.1053678 -177.9244678 + 61 TORSION 2 4 3 17 -3.1324086 -179.4737940 + 62 TORSION 2 7 13 12 -1.9549008 -112.0075657 + 63 TORSION 3 1 6 7 -0.0115337 -0.6608324 + 64 TORSION 3 4 2 16 3.1370757 179.7411998 + 65 TORSION 3 4 2 7 -0.0066965 -0.3836787 + 66 TORSION 3 1 6 11 3.1119293 178.3004177 + 67 TORSION 4 2 7 13 -3.0931615 -177.2251008 + 68 TORSION 4 3 1 15 3.1330398 179.5099601 + 69 TORSION 4 2 7 6 -0.0070631 -0.4046878 + 70 TORSION 4 3 1 6 -0.0017980 -0.1030204 + 71 TORSION 5 12 13 7 -3.0275312 -173.4647622 + 72 TORSION 6 11 10 14 -3.1365393 -179.7104657 + 73 TORSION 6 7 13 12 1.2436150 71.2538936 + 74 TORSION 6 7 2 16 3.1324207 179.4744885 + 75 TORSION 6 1 3 17 -3.1415125 -179.9954095 + 76 TORSION 7 6 11 10 0.0499899 2.8642131 + 77 TORSION 7 6 11 8 -3.1130519 -178.3647376 + 78 TORSION 7 2 4 18 3.1397166 179.8925112 + 79 TORSION 7 6 1 15 3.1365636 179.7118562 + 80 TORSION 7 13 12 9 0.1329992 7.6202921 + 81 TORSION 8 11 10 14 0.0255933 1.4663879 + 82 TORSION 9 12 5 19 -2.1179512 -121.3496625 + 83 TORSION 9 12 5 21 2.1053905 120.6299924 + 84 TORSION 9 12 5 20 -0.0090838 -0.5204637 + 85 TORSION 11 6 1 15 -0.0231587 -1.3268936 + 86 TORSION 11 6 7 13 -0.0233802 -1.3395870 + 87 TORSION 13 12 5 19 1.0437662 59.8033964 + 88 TORSION 13 12 5 21 -1.0160774 -58.2169487 + 89 TORSION 13 12 5 20 -3.1305518 -179.3674048 + 90 TORSION 13 7 2 16 0.0463224 2.6540755 + 91 TORSION 15 1 3 17 -0.0066746 -0.3824290 + 92 TORSION 16 2 4 18 0.0003035 0.0173897 + 93 TORSION 17 3 4 18 0.0043413 0.2487378 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862959 * 1.3919503 * 2.4150551 * 5.8628616 + 2 CARB 2.7862959 * 0.0000000 2.4215927 * 1.3956208 * 4.6207538 + 3 CARB 1.3919503 * 2.4215927 * 0.0000000 1.4017552 * 6.4805862 + 4 CARB 2.4150551 * 1.3956208 * 1.4017552 * 0.0000000 5.9535282 + 5 CARB 5.8628616 4.6207538 6.4805862 5.9535282 0.0000000 + 6 CARB 1.4108282 * 2.4404902 * 2.4450367 * 2.8217439 * 4.4981480 + 7 CARB 2.4164363 * 1.3970498 * 2.7980391 * 2.4212588 * 3.7105964 + 8 OXYG 2.7983692 * 4.8456821 4.1902157 5.0417890 5.5849225 + 9 OXYG 4.4252648 3.6883478 5.0344451 4.7281415 2.4465721 * + 10 OXYG 3.6804206 4.3082183 4.8602733 5.1119661 3.4366530 + 11 CARB 2.4467655 * 3.8378492 3.7509690 4.2960714 4.4606247 + 12 CARB 4.5182505 3.4200275 5.1128415 4.6645671 1.4973024 * + 13 OXYG 3.7358459 2.3794526 * 4.2044112 3.6731930 2.3731819 * + 14 HYDR 4.3756673 5.2775851 5.6471051 6.0213288 3.9853963 + 15 HYDR 1.0837584 * 3.8697671 2.1621071 * 3.4068760 6.5856834 + 16 HYDR 3.8695502 1.0835651 * 3.4141652 2.1687817 * 4.4954310 + 17 HYDR 2.1512256 * 3.4057933 1.0845181 * 2.1617659 * 7.5591982 + 18 HYDR 3.4006355 2.1520206 * 2.1624059 * 1.0851588 * 6.7445074 + 19 HYDR 5.9283718 4.9943907 6.6839105 6.2871793 1.0943809 * + 20 HYDR 6.5764920 5.4623238 7.2392017 6.7577356 1.0902558 * + 21 HYDR 6.3361053 4.6401532 6.7619793 6.0292924 1.0949510 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4108282 * 2.4164363 * 2.7983692 * 4.4252648 3.6804206 + 2 CARB 2.4404902 * 1.3970498 * 4.8456821 3.6883478 4.3082183 + 3 CARB 2.4450367 * 2.7980391 * 4.1902157 5.0344451 4.8602733 + 4 CARB 2.8217439 * 2.4212588 * 5.0417890 4.7281415 5.1119661 + 5 CARB 4.4981480 3.7105964 5.5849225 2.4465721 * 3.4366530 + 6 CARB 0.0000000 1.4094474 * 2.4054177 * 3.2950930 2.4203135 * + 7 CARB 1.4094474 * 0.0000000 3.7065179 2.8027133 * 2.9141313 * + 8 OXYG 2.4054177 * 3.7065179 0.0000000 4.4806734 2.2736021 * + 9 OXYG 3.2950930 2.8027133 * 4.4806734 0.0000000 3.0851141 + 10 OXYG 2.4203135 * 2.9141313 * 2.2736021 * 3.0851141 0.0000000 + 11 CARB 1.4791253 * 2.5784143 * 1.2399871 * 3.4723770 1.3809155 * + 12 CARB 3.2179621 2.4498149 * 4.5797030 1.2249418 * 2.7641478 * + 13 OXYG 2.4791266 * 1.4095325 * 4.2970862 2.3129520 * 2.7054010 * + 14 HYDR 3.2511749 3.8866323 2.3224621 * 3.7571687 0.9822204 * + 15 HYDR 2.1375965 * 3.3871611 2.4078285 * 5.0929501 3.9464503 + 16 HYDR 3.4079403 2.1350748 * 5.7972990 3.9105666 4.9476605 + 17 HYDR 3.4245750 3.8825434 4.8191882 6.0256237 5.8035417 + 18 HYDR 3.9068818 3.4026297 6.1011706 5.5685234 6.1769224 + 19 HYDR 4.5227517 3.9315181 5.2996530 3.1373351 3.0365049 + 20 HYDR 5.2307066 4.5511044 6.0873695 2.6144391 * 3.9931101 + 21 HYDR 5.0312783 4.0017079 6.4122393 3.1476242 4.3016215 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4467655 * 4.5182505 3.7358459 4.3756673 1.0837584 * + 2 CARB 3.8378492 3.4200275 2.3794526 * 5.2775851 3.8697671 + 3 CARB 3.7509690 5.1128415 4.2044112 5.6471051 2.1621071 * + 4 CARB 4.2960714 4.6645671 3.6731930 6.0213288 3.4068760 + 5 CARB 4.4606247 1.4973024 * 2.3731819 * 3.9853963 6.5856834 + 6 CARB 1.4791253 * 3.2179621 2.4791266 * 3.2511749 2.1375965 * + 7 CARB 2.5784143 * 2.4498149 * 1.4095325 * 3.8866323 3.3871611 + 8 OXYG 1.2399871 * 4.5797030 4.2970862 2.3224621 * 2.4078285 * + 9 OXYG 3.4723770 1.2249418 * 2.3129520 * 3.7571687 5.0929501 + 10 OXYG 1.3809155 * 2.7641478 * 2.7054010 * 0.9822204 * 3.9464503 + 11 CARB 0.0000000 3.4168104 3.0579717 1.9326750 * 2.5763297 * + 12 CARB 3.4168104 0.0000000 1.4078479 * 3.5321445 5.2738118 + 13 OXYG 3.0579717 1.4078479 * 0.0000000 3.6454057 4.6081840 + 14 HYDR 1.9326750 * 3.5321445 3.6454057 0.0000000 4.4382111 + 15 HYDR 2.5763297 * 5.2738118 4.6081840 4.4382111 0.0000000 + 16 HYDR 4.7085422 3.5075060 2.5463620 * 5.9297592 4.9527895 + 17 HYDR 4.5978222 6.1761169 5.2887121 6.5255974 2.4971648 * + 18 HYDR 5.3808236 5.5097254 4.5305906 7.0966365 4.3103049 + 19 HYDR 4.2407829 2.1254506 * 2.6204076 * 3.4461862 6.5584510 + 20 HYDR 5.0586779 2.1285460 * 3.3151822 4.3770550 7.2364327 + 21 HYDR 5.2281612 2.1400610 * 2.6253244 * 4.9290405 7.1647259 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8695502 2.1512256 * 3.4006355 5.9283718 6.5764920 + 2 CARB 1.0835651 * 3.4057933 2.1520206 * 4.9943907 5.4623238 + 3 CARB 3.4141652 1.0845181 * 2.1624059 * 6.6839105 7.2392017 + 4 CARB 2.1687817 * 2.1617659 * 1.0851588 * 6.2871793 6.7577356 + 5 CARB 4.4954310 7.5591982 6.7445074 1.0943809 * 1.0902558 * + 6 CARB 3.4079403 3.4245750 3.9068818 4.5227517 5.2307066 + 7 CARB 2.1350748 * 3.8825434 3.4026297 3.9315181 4.5511044 + 8 OXYG 5.7972990 4.8191882 6.1011706 5.2996530 6.0873695 + 9 OXYG 3.9105666 6.0256237 5.5685234 3.1373351 2.6144391 * + 10 OXYG 4.9476605 5.8035417 6.1769224 3.0365049 3.9931101 + 11 CARB 4.7085422 4.5978222 5.3808236 4.2407829 5.0586779 + 12 CARB 3.5075060 6.1761169 5.5097254 2.1254506 * 2.1285460 * + 13 OXYG 2.5463620 * 5.2887121 4.5305906 2.6204076 * 3.3151822 + 14 HYDR 5.9297592 6.5255974 7.0966365 3.4461862 4.3770550 + 15 HYDR 4.9527895 2.4971648 * 4.3103049 6.5584510 7.2364327 + 16 HYDR 0.0000000 4.3165786 2.5018630 * 4.9865773 5.3387760 + 17 HYDR 4.3165786 0.0000000 2.4952615 * 7.7592329 8.2994505 + 18 HYDR 2.5018630 * 2.4952615 * 0.0000000 7.1450455 7.5435435 + 19 HYDR 4.9865773 7.7592329 7.1450455 0.0000000 1.7914224 * + 20 HYDR 5.3387760 8.2994505 7.5435435 1.7914224 * 0.0000000 + 21 HYDR 4.2697133 7.8391676 6.6917319 1.7662884 * 1.7884399 * + + 21 HYDR + + 1 CARB 6.3361053 + 2 CARB 4.6401532 + 3 CARB 6.7619793 + 4 CARB 6.0292924 + 5 CARB 1.0949510 * + 6 CARB 5.0312783 + 7 CARB 4.0017079 + 8 OXYG 6.4122393 + 9 OXYG 3.1476242 + 10 OXYG 4.3016215 + 11 CARB 5.2281612 + 12 CARB 2.1400610 * + 13 OXYG 2.6253244 * + 14 HYDR 4.9290405 + 15 HYDR 7.1647259 + 16 HYDR 4.2697133 + 17 HYDR 7.8391676 + 18 HYDR 6.6917319 + 19 HYDR 1.7662884 * + 20 HYDR 1.7884399 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4079.4 ( 68.0 MIN) + TOTAL WALL CLOCK TIME= 4079.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4079.4 ( 68.0 MIN) + TOTAL WALL CLOCK TIME= 4079.6 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447339933 -648.1447339933 0.004077003 0.001942518 0.000000000 1.000000000 25782206 595522 + 2 1 0 -648.1448729302 -0.0001389369 0.002609345 0.000778547 0.000000000 1.000000000 23931387 725213 + 3 2 0 -648.1448611125 0.0000118177 0.001651308 0.001743959 0.000000000 1.000000000 22748106 761019 + 4 3 0 -648.1448786619 -0.0000175494 0.000394556 0.000174339 0.000000000 1.000000000 22225732 775318 + 5 4 0 -648.1448789944 -0.0000003325 0.000089931 0.000051382 0.000000000 1.000000000 20330800 825111 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464553085 -0.0015763141 0.003979007 0.001207164 25782276 595523 + 7 6 0 -648.1464856776 -0.0000303691 0.002000848 0.000721087 23788078 729752 + 8 7 0 -648.1464814156 0.0000042620 0.001149830 0.001199540 22435216 769910 + 9 8 0 -648.1464895135 -0.0000080978 0.000295093 0.000132635 21806095 787109 + 10 9 0 -648.1464897624 -0.0000002489 0.000051929 0.000032304 20012557 832936 + 11 10 0 -648.1464897776 -0.0000000152 0.000031909 0.000024915 18724604 861978 + 12 11 0 -648.1464897810 -0.0000000034 0.000010620 0.000010805 17344523 893567 + 13 12 0 -648.1464897816 -0.0000000006 0.000003347 0.000003214 15785604 926688 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464897816 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3214636093 + TOTAL ELECTRON NUMBER = 94.0001259692 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.79 TOTAL CPU TIME = 4221.2 ( 70.4 MIN) + TOTAL WALL CLOCK TIME= 4221.4 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4221.4 ( 70.4 MIN) + TOTAL WALL CLOCK TIME= 4221.6 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 4255.2 ( 70.9 MIN) + TOTAL WALL CLOCK TIME= 4255.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 4258.5 ( 71.0 MIN) + TOTAL WALL CLOCK TIME= 4258.7 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 23 ENERGY= -648.1464898 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006605 0.0003313 0.0000100 + 2 CARBON 6.0 0.0006916 0.0003941 0.0000113 + 3 CARBON 6.0 -0.0000801 -0.0006344 0.0001149 + 4 CARBON 6.0 -0.0005082 0.0002251 -0.0001417 + 5 CARBON 6.0 0.0000878 0.0000396 0.0000171 + 6 CARBON 6.0 -0.0002837 0.0003205 0.0001109 + 7 CARBON 6.0 -0.0000721 -0.0005733 -0.0001257 + 8 OXYGEN 8.0 0.0000902 -0.0002078 -0.0001778 + 9 OXYGEN 8.0 0.0000497 0.0001182 -0.0000502 + 10 OXYGEN 8.0 -0.0002402 0.0000839 0.0000791 + 11 CARBON 6.0 0.0000874 0.0001913 0.0001645 + 12 CARBON 6.0 -0.0002522 -0.0001088 0.0002733 + 13 OXYGEN 8.0 0.0001090 -0.0000501 -0.0001572 + 14 HYDROGEN 1.0 0.0000157 -0.0000928 -0.0000707 + 15 HYDROGEN 1.0 -0.0002140 -0.0001164 -0.0000076 + 16 HYDROGEN 1.0 -0.0001779 -0.0001090 -0.0000234 + 17 HYDROGEN 1.0 0.0000006 0.0002097 0.0000254 + 18 HYDROGEN 1.0 0.0001201 -0.0000827 -0.0000296 + 19 HYDROGEN 1.0 -0.0000184 0.0000253 -0.0000438 + 20 HYDROGEN 1.0 -0.0000389 -0.0000269 -0.0000346 + 21 HYDROGEN 1.0 -0.0000269 0.0000633 0.0000559 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7065569 0.0002050 + 2 SYM.CRD. 1.0771055 0.0000196 + 3 SYM.CRD. 0.1376003 -0.0000408 + 4 SYM.CRD. -0.8643972 -0.0000175 + 5 SYM.CRD. 1.4566188 0.0001684 + 6 SYM.CRD. -2.9306789 0.0000989 + 7 SYM.CRD. 0.8319301 0.0001725 + 8 SYM.CRD. 0.2416799 0.0001120 + 9 SYM.CRD. 1.5166822 0.0000214 + 10 SYM.CRD. 0.8200186 0.0000771 + 11 SYM.CRD. 0.2662333 0.0001245 + 12 SYM.CRD. -0.9129977 -0.0000645 + 13 SYM.CRD. -3.0963459 -0.0001157 + 14 SYM.CRD. 0.2003716 -0.0000796 + 15 SYM.CRD. 1.3251664 -0.0000850 + 16 SYM.CRD. 1.6439953 0.0002023 + 17 SYM.CRD. 0.4786018 -0.0002599 + 18 SYM.CRD. -0.6662101 0.0000985 + 19 SYM.CRD. 0.1442520 0.0000562 + 20 SYM.CRD. -1.5921408 0.0000713 + 21 SYM.CRD. -1.1468945 0.0000956 + 22 SYM.CRD. -1.3263050 -0.0001307 + 23 SYM.CRD. -1.3445732 0.0000385 + 24 SYM.CRD. 0.9503435 -0.0000098 + 25 SYM.CRD. -0.0842151 0.0000367 + 26 SYM.CRD. -0.3136051 0.0000094 + 27 SYM.CRD. 2.6265005 0.0001139 + 28 SYM.CRD. 0.2268851 0.0000615 + 29 SYM.CRD. -0.7910078 -0.0003170 + 30 SYM.CRD. -2.1687137 -0.0002117 + 31 SYM.CRD. -0.6018134 0.0001301 + 32 SYM.CRD. -0.6520064 0.0000182 + 33 SYM.CRD. 0.4905935 -0.0000034 + 34 SYM.CRD. -0.0089560 0.0000437 + 35 SYM.CRD. -0.6222098 -0.0001674 + 36 SYM.CRD. 0.5530994 -0.0000740 + 37 SYM.CRD. -0.0575362 -0.0000509 + 38 SYM.CRD. 0.2175509 0.0000162 + 39 SYM.CRD. 0.0017063 -0.0001530 + 40 SYM.CRD. 0.1391275 -0.0000068 + 41 SYM.CRD. 0.0609370 0.0003007 + 42 SYM.CRD. -0.4383588 -0.0001489 + 43 SYM.CRD. 0.1954561 0.0005263 + 44 SYM.CRD. -0.0028200 0.0002721 + 45 SYM.CRD. 0.1722213 -0.0004061 + 46 SYM.CRD. 0.1213843 0.0000493 + 47 SYM.CRD. 0.0436444 -0.0000433 + 48 SYM.CRD. 1.0162045 -0.0000967 + 49 SYM.CRD. -0.1212690 0.0001562 + 50 SYM.CRD. -0.3543443 0.0000077 + 51 SYM.CRD. -0.6288610 -0.0001071 + 52 SYM.CRD. 0.4298569 -0.0000436 + 53 SYM.CRD. 0.5083831 -0.0000619 + 54 SYM.CRD. -0.2187474 -0.0000769 + 55 SYM.CRD. 0.5620376 0.0000780 + 56 SYM.CRD. 0.3550954 0.0000453 + 57 SYM.CRD. 0.2690873 -0.0000552 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006870 RMS GRADIENT = 0.0002222 + + NSERCH: 23 E= -648.1464897816 GRAD. MAX= 0.0006870 R.M.S.= 0.0002222 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000057885 + PREDICTED ENERGY CHANGE WAS -0.0000038082 RATIO= 1.520 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.038449 + RADIUS OF STEP TAKEN= 0.03845 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00017590 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904120785 -0.1900686509 0.3279646620 + CARBON 6.0 0.8030693357 2.0752594851 -0.6595089154 + CARBON 6.0 2.8360753862 0.9405358054 0.0064744423 + CARBON 6.0 2.1890661471 2.0780814594 -0.4960323703 + CARBON 6.0 -3.6441343230 0.9551555071 -0.0899448180 + CARBON 6.0 0.6901701433 -0.2212102033 0.1589585445 + CARBON 6.0 0.0588774091 0.9390864534 -0.3323964917 + OXYGEN 8.0 0.6215836000 -2.4824324051 0.9765389064 + OXYGEN 8.0 -1.9231189770 1.1115076986 1.6419089922 + OXYGEN 8.0 -1.3224293373 -1.5629100640 0.2382169778 + CARBON 6.0 0.0311893489 -1.4996926522 0.5042993013 + CARBON 6.0 -2.2556503121 1.0273119496 0.4659759033 + OXYGEN 8.0 -1.3250524048 1.0144241369 -0.5901359786 + HYDROGEN 1.0 -1.6536518593 -2.4466978382 0.5100086095 + HYDROGEN 1.0 2.5663461665 -1.0851517008 0.7111066657 + HYDROGEN 1.0 0.2757282382 2.9417642211 -1.0405005558 + HYDROGEN 1.0 3.9119633100 0.9397257722 0.1429768835 + HYDROGEN 1.0 2.7615528057 2.9630509276 -0.7541958565 + HYDROGEN 1.0 -3.7552460927 0.0294021596 -0.6630102957 + HYDROGEN 1.0 -4.3681394587 0.9828950799 0.7246705331 + HYDROGEN 1.0 -3.8225057812 1.7903059536 -0.7752469286 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479650 1.0837365 + 2 STRETCH 1 6 2.6659274 1.4107481 + 3 STRETCH 1 3 2.6304797 1.3919900 + 4 STRETCH 2 7 2.6400178 1.3970373 + 5 STRETCH 2 4 2.6373154 1.3956073 + 6 STRETCH 2 16 2.0476066 1.0835468 + 7 STRETCH 3 4 2.6490859 1.4018360 + 8 STRETCH 3 17 2.0494324 1.0845130 + 9 STRETCH 4 18 2.0506447 1.0851545 + 10 STRETCH 5 20 2.0601923 1.0902069 + 11 STRETCH 5 12 2.8296350 1.4973785 + 12 STRETCH 5 21 2.0691694 1.0949574 + 13 STRETCH 5 19 2.0681660 1.0944264 + 14 STRETCH 6 11 2.7952831 1.4792002 + 15 STRETCH 6 7 2.6632727 1.4093433 + 16 STRETCH 7 13 2.6640225 1.4097401 + 17 STRETCH 8 11 2.3430720 1.2399004 + 18 STRETCH 9 12 2.3148061 1.2249427 + 19 STRETCH 10 14 1.8560341 0.9821710 + 20 STRETCH 10 11 2.6096560 1.3809706 + 21 STRETCH 12 13 2.6601213 1.4076757 + 22 BEND 1 3 17 2.0964114 120.1155245 + 23 BEND 1 3 4 2.0882184 119.6460990 + 24 BEND 1 6 11 2.0189371 115.6765736 + 25 BEND 1 6 7 2.0580390 117.9169488 + 26 BEND 2 7 13 2.0226896 115.8915759 + 27 BEND 2 4 3 2.0929110 119.9149679 + 28 BEND 2 7 6 2.1089842 120.8358931 + 29 BEND 2 4 18 2.0917541 119.8486836 + 30 BEND 3 1 6 2.1199354 121.4633529 + 31 BEND 3 1 15 2.1144131 121.1469487 + 32 BEND 3 4 18 2.0985093 120.2357253 + 33 BEND 4 3 17 2.0985544 120.2383088 + 34 BEND 4 2 16 2.1210448 121.5269167 + 35 BEND 4 2 7 2.0981427 120.2147203 + 36 BEND 5 12 13 1.9113721 109.5135546 + 37 BEND 5 12 9 2.2286826 127.6941040 + 38 BEND 6 11 8 2.1673993 124.1828329 + 39 BEND 6 7 13 2.1501359 123.1937144 + 40 BEND 6 1 15 2.0488044 117.3878461 + 41 BEND 6 11 10 2.0166816 115.5473440 + 42 BEND 7 13 12 2.1086654 120.8176286 + 43 BEND 7 6 11 2.2060921 126.3997650 + 44 BEND 7 2 16 2.0639968 118.2583033 + 45 BEND 8 11 10 2.0988274 120.2539503 + 46 BEND 9 12 13 2.1428984 122.7790360 + 47 BEND 11 10 14 1.8948680 108.5679386 + 48 BEND 12 5 19 1.9063635 109.2265838 + 49 BEND 12 5 21 1.9248084 110.2833951 + 50 BEND 12 5 20 1.9147007 109.7042676 + 51 BEND 19 5 21 1.8764480 107.5125489 + 52 BEND 19 5 20 1.9234149 110.2035553 + 53 BEND 20 5 21 1.9177852 109.8809993 + 54 TORSION 1 6 7 13 3.0993819 177.5815019 + 55 TORSION 1 3 4 18 -3.1365370 -179.7103317 + 56 TORSION 1 6 7 2 0.0164787 0.9441597 + 57 TORSION 1 3 4 2 0.0100750 0.5772535 + 58 TORSION 1 6 11 10 -3.0555171 -175.0682361 + 59 TORSION 1 6 11 8 0.0607531 3.4808972 + 60 TORSION 2 7 6 11 -3.1078826 -178.0685556 + 61 TORSION 2 4 3 17 -3.1331680 -179.5173037 + 62 TORSION 2 7 13 12 -1.9649130 -112.5812229 + 63 TORSION 3 1 6 7 -0.0139170 -0.7973859 + 64 TORSION 3 4 2 16 3.1356681 179.6605482 + 65 TORSION 3 4 2 7 -0.0075025 -0.4298622 + 66 TORSION 3 1 6 11 3.1122867 178.3208943 + 67 TORSION 4 2 7 13 -3.0930507 -177.2187481 + 68 TORSION 4 3 1 15 3.1335504 179.5392153 + 69 TORSION 4 2 7 6 -0.0060464 -0.3464352 + 70 TORSION 4 3 1 6 0.0008259 0.0473216 + 71 TORSION 5 12 13 7 -3.0303955 -173.6288701 + 72 TORSION 6 11 10 14 -3.1352756 -179.6380586 + 73 TORSION 6 7 13 12 1.2326926 70.6280820 + 74 TORSION 6 7 2 16 3.1340192 179.5660722 + 75 TORSION 6 1 3 17 -3.1391185 -179.8582390 + 76 TORSION 7 6 11 10 0.0691812 3.9637908 + 77 TORSION 7 6 11 8 -3.0977339 -177.4870759 + 78 TORSION 7 2 4 18 3.1390899 179.8566017 + 79 TORSION 7 6 1 15 3.1362235 179.6923683 + 80 TORSION 7 13 12 9 0.1327315 7.6049526 + 81 TORSION 8 11 10 14 0.0305677 1.7514023 + 82 TORSION 9 12 5 19 -2.1153031 -121.1979392 + 83 TORSION 9 12 5 21 2.1093206 120.8551682 + 84 TORSION 9 12 5 20 -0.0053550 -0.3068195 + 85 TORSION 11 6 1 15 -0.0207581 -1.1893516 + 86 TORSION 11 6 7 13 -0.0249794 -1.4312134 + 87 TORSION 13 12 5 19 1.0491706 60.1130461 + 88 TORSION 13 12 5 21 -1.0093910 -57.8338465 + 89 TORSION 13 12 5 20 -3.1240667 -178.9958342 + 90 TORSION 13 7 2 16 0.0470150 2.6937594 + 91 TORSION 15 1 3 17 -0.0063939 -0.3663452 + 92 TORSION 16 2 4 18 -0.0009248 -0.0529879 + 93 TORSION 17 3 4 18 0.0034053 0.1951110 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7864075 * 1.3919900 * 2.4152036 * 5.8626964 + 2 CARB 2.7864075 * 0.0000000 2.4216204 * 1.3956073 * 4.6213263 + 3 CARB 1.3919900 * 2.4216204 * 0.0000000 1.4018360 * 6.4809435 + 4 CARB 2.4152036 * 1.3956073 * 1.4018360 * 0.0000000 5.9541664 + 5 CARB 5.8626964 4.6213263 6.4809435 5.9541664 0.0000000 + 6 CARB 1.4107481 * 2.4405754 * 2.4449570 * 2.8217804 * 4.4979978 + 7 CARB 2.4162370 * 1.3970373 * 2.7977963 * 2.4211135 * 3.7109752 + 8 OXYG 2.7987564 * 4.8458379 4.1906694 5.0421974 5.5812855 + 9 OXYG 4.4191608 3.6955980 5.0352566 4.7344614 2.4465603 * + 10 OXYG 3.6797058 4.3081242 4.8594349 5.1114129 3.4407352 + 11 CARB 2.4467544 * 3.8380374 3.7509906 4.2962266 4.4595302 + 12 CARB 4.5154536 3.4235473 5.1131538 4.6674491 1.4973785 * + 13 OXYG 3.7361891 2.3788834 * 4.2043297 3.6727716 2.3731508 * + 14 HYDR 4.3753320 5.2774377 5.6466405 6.0209823 3.9867996 + 15 HYDR 1.0837365 * 3.8698748 2.1616360 * 3.4066947 6.5859399 + 16 HYDR 3.8696449 1.0835468 * 3.4141543 2.1686990 * 4.4961642 + 17 HYDR 2.1514425 * 3.4056779 1.0845130 * 2.1616108 * 7.5597025 + 18 HYDR 3.4005388 2.1523933 * 2.1621148 * 1.0851545 * 6.7457914 + 19 HYDR 5.9331204 4.9963771 6.6875925 6.2896595 1.0944264 * + 20 HYDR 6.5761773 5.4635715 7.2400491 6.7591785 1.0902069 * + 21 HYDR 6.3325790 4.6357889 6.7579509 6.0249293 1.0949574 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4107481 * 2.4162370 * 2.7987564 * 4.4191608 3.6797058 + 2 CARB 2.4405754 * 1.3970373 * 4.8458379 3.6955980 4.3081242 + 3 CARB 2.4449570 * 2.7977963 * 4.1906694 5.0352566 4.8594349 + 4 CARB 2.8217804 * 2.4211135 * 5.0421974 4.7344614 5.1114129 + 5 CARB 4.4979978 3.7109752 5.5812855 2.4465603 * 3.4407352 + 6 CARB 0.0000000 1.4093433 * 2.4054662 * 3.2870289 2.4201234 * + 7 CARB 1.4093433 * 0.0000000 3.7063110 2.8028416 * 2.9143772 * + 8 OXYG 2.4054662 * 3.7063110 0.0000000 4.4536091 2.2737253 * + 9 OXYG 3.2870289 2.8028416 * 4.4536091 0.0000000 3.0795600 + 10 OXYG 2.4201234 * 2.9143772 * 2.2737253 * 3.0795600 0.0000000 + 11 CARB 1.4792002 * 2.5784627 * 1.2399004 * 3.4542502 1.3809706 * + 12 CARB 3.2141757 2.4499430 * 4.5669963 1.2249427 * 2.7626121 * + 13 OXYG 2.4797292 * 1.4097401 * 4.2978911 2.3128194 * 2.7071807 * + 14 HYDR 3.2510818 3.8866358 2.3228482 * 3.7436129 0.9821710 * + 15 HYDR 2.1380596 * 3.3873055 2.4093462 * 5.0839948 3.9464481 + 16 HYDR 3.4080598 2.1352175 * 5.7974109 3.9217457 4.9478598 + 17 HYDR 3.4246137 3.8822997 4.8200198 6.0269803 5.8026824 + 18 HYDR 3.9069164 3.4027638 6.1014916 5.5781431 6.1764161 + 19 HYDR 4.5277108 3.9350183 5.3060411 3.1369245 3.0440542 + 20 HYDR 5.2303342 4.5516797 6.0802359 2.6145731 * 3.9992638 + 21 HYDR 5.0282384 3.9982279 6.4089763 3.1481868 4.3036669 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4467544 * 4.5154536 3.7361891 4.3753320 1.0837365 * + 2 CARB 3.8380374 3.4235473 2.3788834 * 5.2774377 3.8698748 + 3 CARB 3.7509906 5.1131538 4.2043297 5.6466405 2.1616360 * + 4 CARB 4.2962266 4.6674491 3.6727716 6.0209823 3.4066947 + 5 CARB 4.4595302 1.4973785 * 2.3731508 * 3.9867996 6.5859399 + 6 CARB 1.4792002 * 3.2141757 2.4797292 * 3.2510818 2.1380596 * + 7 CARB 2.5784627 * 2.4499430 * 1.4097401 * 3.8866358 3.3873055 + 8 OXYG 1.2399004 * 4.5669963 4.2978911 2.3228482 * 2.4093462 * + 9 OXYG 3.4542502 1.2249427 * 2.3128194 * 3.7436129 5.0839948 + 10 OXYG 1.3809706 * 2.7626121 * 2.7071807 * 0.9821710 * 3.9464481 + 11 CARB 0.0000000 3.4083510 3.0590789 1.9327549 * 2.5771367 * + 12 CARB 3.4083510 0.0000000 1.4076757 * 3.5260580 5.2701273 + 13 OXYG 3.0590789 1.4076757 * 0.0000000 3.6465958 4.6091685 + 14 HYDR 1.9327549 * 3.5260580 3.6465958 0.0000000 4.4387647 + 15 HYDR 2.5771367 * 5.2701273 4.6091685 4.4387647 0.0000000 + 16 HYDR 4.7087944 3.5131860 2.5455779 * 5.9297647 4.9528891 + 17 HYDR 4.5980129 6.1766866 5.2886074 6.5252317 2.4967150 * + 18 HYDR 5.3809641 5.5143659 4.5303868 7.0963108 4.3096591 + 19 HYDR 4.2470974 2.1258460 * 2.6232461 * 3.4530773 6.5645226 + 20 HYDR 5.0562733 2.1287335 * 3.3151303 4.3791130 7.2363038 + 21 HYDR 5.2261167 2.1395864 * 2.6217422 * 4.9303154 7.1620481 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8696449 2.1514425 * 3.4005388 5.9331204 6.5761773 + 2 CARB 1.0835468 * 3.4056779 2.1523933 * 4.9963771 5.4635715 + 3 CARB 3.4141543 1.0845130 * 2.1621148 * 6.6875925 7.2400491 + 4 CARB 2.1686990 * 2.1616108 * 1.0851545 * 6.2896595 6.7591785 + 5 CARB 4.4961642 7.5597025 6.7457914 1.0944264 * 1.0902069 * + 6 CARB 3.4080598 3.4246137 3.9069164 4.5277108 5.2303342 + 7 CARB 2.1352175 * 3.8822997 3.4027638 3.9350183 4.5516797 + 8 OXYG 5.7974109 4.8200198 6.1014916 5.3060411 6.0802359 + 9 OXYG 3.9217457 6.0269803 5.5781431 3.1369245 2.6145731 * + 10 OXYG 4.9478598 5.8026824 6.1764161 3.0440542 3.9992638 + 11 CARB 4.7087944 4.5980129 5.3809641 4.2470974 5.0562733 + 12 CARB 3.5131860 6.1766866 5.5143659 2.1258460 * 2.1287335 * + 13 OXYG 2.5455779 * 5.2886074 4.5303868 2.6232461 * 3.3151303 + 14 HYDR 5.9297647 6.5252317 7.0963108 3.4530773 4.3791130 + 15 HYDR 4.9528891 2.4967150 * 4.3096591 6.5645226 7.2363038 + 16 HYDR 0.0000000 4.3163622 2.5023484 * 4.9872944 5.3402719 + 17 HYDR 4.3163622 0.0000000 2.4944354 * 7.7630152 8.3006224 + 18 HYDR 2.5023484 * 2.4944354 * 0.0000000 7.1472567 7.5458979 + 19 HYDR 4.9872944 7.7630152 7.1472567 0.0000000 1.7917715 * + 20 HYDR 5.3402719 8.3006224 7.5458979 1.7917715 * 0.0000000 + 21 HYDR 4.2651773 7.8350899 6.6877202 1.7657585 * 1.7886813 * + + 21 HYDR + + 1 CARB 6.3325790 + 2 CARB 4.6357889 + 3 CARB 6.7579509 + 4 CARB 6.0249293 + 5 CARB 1.0949574 * + 6 CARB 5.0282384 + 7 CARB 3.9982279 + 8 OXYG 6.4089763 + 9 OXYG 3.1481868 + 10 OXYG 4.3036669 + 11 CARB 5.2261167 + 12 CARB 2.1395864 * + 13 OXYG 2.6217422 * + 14 HYDR 4.9303154 + 15 HYDR 7.1620481 + 16 HYDR 4.2651773 + 17 HYDR 7.8350899 + 18 HYDR 6.6877202 + 19 HYDR 1.7657585 * + 20 HYDR 1.7886813 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4258.5 ( 71.0 MIN) + TOTAL WALL CLOCK TIME= 4258.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4258.5 ( 71.0 MIN) + TOTAL WALL CLOCK TIME= 4258.8 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1445022161 -648.1445022161 0.006987050 0.003336352 0.000000000 1.000000000 25788895 595481 + 2 1 0 -648.1448677584 -0.0003655423 0.002712799 0.000724097 0.000000000 1.000000000 24103833 720045 + 3 2 0 -648.1448552732 0.0000124852 0.001756769 0.001850362 0.000000000 1.000000000 22879692 757321 + 4 3 0 -648.1448757479 -0.0000204748 0.000515664 0.000233896 0.000000000 1.000000000 22378007 771563 + 5 4 0 -648.1448760919 -0.0000003440 0.000165675 0.000090470 0.000000000 1.000000000 20557821 819628 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464634398 -0.0015873479 0.004105459 0.001216099 25788847 595513 + 7 6 0 -648.1464934069 -0.0000299670 0.002007251 0.000736334 23795755 729646 + 8 7 0 -648.1464891665 0.0000042404 0.001166701 0.001210705 22437473 769857 + 9 8 0 -648.1464973674 -0.0000082009 0.000293918 0.000134908 21817187 786943 + 10 9 0 -648.1464976209 -0.0000002535 0.000051794 0.000031690 20017260 832893 + 11 10 0 -648.1464976352 -0.0000000143 0.000032024 0.000022758 18707481 862310 + 12 11 0 -648.1464976387 -0.0000000035 0.000010461 0.000010779 17342202 893753 + 13 12 0 -648.1464976392 -0.0000000006 0.000003291 0.000003215 15789596 926570 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1464976392 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3215113758 + TOTAL ELECTRON NUMBER = 94.0001470542 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.85 TOTAL CPU TIME = 4400.4 ( 73.3 MIN) + TOTAL WALL CLOCK TIME= 4400.6 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4400.5 ( 73.3 MIN) + TOTAL WALL CLOCK TIME= 4400.8 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 4434.3 ( 73.9 MIN) + TOTAL WALL CLOCK TIME= 4434.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 4437.6 ( 74.0 MIN) + TOTAL WALL CLOCK TIME= 4437.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 24 ENERGY= -648.1464976 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0004778 0.0003087 0.0002214 + 2 CARBON 6.0 0.0006015 0.0003632 -0.0000095 + 3 CARBON 6.0 -0.0000105 -0.0007352 0.0001095 + 4 CARBON 6.0 -0.0005950 0.0003310 -0.0001727 + 5 CARBON 6.0 -0.0000284 0.0000489 0.0001238 + 6 CARBON 6.0 -0.0002479 0.0003422 -0.0001769 + 7 CARBON 6.0 0.0000970 -0.0005865 -0.0000114 + 8 OXYGEN 8.0 0.0001128 -0.0002127 -0.0002696 + 9 OXYGEN 8.0 0.0000315 0.0002282 -0.0001421 + 10 OXYGEN 8.0 -0.0002125 -0.0000134 -0.0000905 + 11 CARBON 6.0 0.0000035 0.0002531 0.0005210 + 12 CARBON 6.0 -0.0001618 -0.0004108 0.0003311 + 13 OXYGEN 8.0 0.0000070 0.0000450 -0.0002026 + 14 HYDROGEN 1.0 0.0000149 -0.0000415 -0.0000230 + 15 HYDROGEN 1.0 -0.0001186 -0.0000824 -0.0000728 + 16 HYDROGEN 1.0 -0.0001494 -0.0000828 0.0000175 + 17 HYDROGEN 1.0 0.0000051 0.0002368 -0.0000263 + 18 HYDROGEN 1.0 0.0001803 -0.0001162 -0.0000021 + 19 HYDROGEN 1.0 0.0000073 0.0000638 -0.0001064 + 20 HYDROGEN 1.0 -0.0000250 0.0000182 -0.0000337 + 21 HYDROGEN 1.0 0.0000106 0.0000424 0.0000156 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7061337 0.0002318 + 2 SYM.CRD. 1.0767952 -0.0000067 + 3 SYM.CRD. 0.1354323 -0.0000758 + 4 SYM.CRD. -0.8689393 -0.0000260 + 5 SYM.CRD. 1.4574704 0.0001732 + 6 SYM.CRD. -2.9271385 0.0000893 + 7 SYM.CRD. 0.8372492 0.0001821 + 8 SYM.CRD. 0.2421732 0.0002072 + 9 SYM.CRD. 1.5166648 0.0000459 + 10 SYM.CRD. 0.8203974 0.0001069 + 11 SYM.CRD. 0.2656655 0.0000924 + 12 SYM.CRD. -0.9072594 0.0000046 + 13 SYM.CRD. -3.0929404 0.0000069 + 14 SYM.CRD. 0.2010835 -0.0000246 + 15 SYM.CRD. 1.3261715 -0.0000556 + 16 SYM.CRD. 1.6455032 0.0002596 + 17 SYM.CRD. 0.4885728 -0.0002023 + 18 SYM.CRD. -0.6734476 0.0000784 + 19 SYM.CRD. 0.1435770 0.0000999 + 20 SYM.CRD. -1.5950966 0.0001095 + 21 SYM.CRD. -1.1465938 0.0001011 + 22 SYM.CRD. -1.3236193 -0.0001105 + 23 SYM.CRD. -1.3463954 0.0000244 + 24 SYM.CRD. 0.9480052 0.0000049 + 25 SYM.CRD. -0.0848445 -0.0000206 + 26 SYM.CRD. -0.3133886 0.0000433 + 27 SYM.CRD. 2.6224482 0.0001014 + 28 SYM.CRD. 0.2309425 0.0000721 + 29 SYM.CRD. -0.7884526 -0.0002914 + 30 SYM.CRD. -2.1639239 -0.0001618 + 31 SYM.CRD. -0.6044975 0.0000941 + 32 SYM.CRD. -0.6501504 -0.0000107 + 33 SYM.CRD. 0.4918586 0.0000041 + 34 SYM.CRD. -0.0078554 0.0000912 + 35 SYM.CRD. -0.6198535 -0.0002498 + 36 SYM.CRD. 0.5547367 -0.0001575 + 37 SYM.CRD. -0.0569610 -0.0000806 + 38 SYM.CRD. 0.2177091 0.0000587 + 39 SYM.CRD. 0.0036866 -0.0001743 + 40 SYM.CRD. 0.1398507 0.0000136 + 41 SYM.CRD. 0.0613420 0.0003344 + 42 SYM.CRD. -0.4396763 -0.0002571 + 43 SYM.CRD. 0.1946062 0.0004546 + 44 SYM.CRD. -0.0028124 0.0002532 + 45 SYM.CRD. 0.1719341 -0.0003306 + 46 SYM.CRD. 0.1218263 0.0002026 + 47 SYM.CRD. 0.0436293 -0.0000720 + 48 SYM.CRD. 1.0140808 -0.0001298 + 49 SYM.CRD. -0.1197777 0.0002259 + 50 SYM.CRD. -0.3546937 -0.0000236 + 51 SYM.CRD. -0.6300333 -0.0001829 + 52 SYM.CRD. 0.4283447 -0.0000837 + 53 SYM.CRD. 0.5096215 0.0000200 + 54 SYM.CRD. -0.2213771 -0.0002016 + 55 SYM.CRD. 0.5600413 0.0001190 + 56 SYM.CRD. 0.3542031 -0.0000156 + 57 SYM.CRD. 0.2712679 0.0000469 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0007251 RMS GRADIENT = 0.0002395 + + NSERCH: 24 E= -648.1464976392 GRAD. MAX= 0.0007251 R.M.S.= 0.0002395 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000078577 + PREDICTED ENERGY CHANGE WAS -0.0000054377 RATIO= 1.445 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.038412 + RADIUS OF STEP TAKEN= 0.03841 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00019214 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0896115632 -0.1896682991 0.3266323565 + CARBON 6.0 0.8042772141 2.0763691402 -0.6613251044 + CARBON 6.0 2.8367688347 0.9396214709 0.0025417523 + CARBON 6.0 2.1908149875 2.0775138380 -0.4997398361 + CARBON 6.0 -3.6436769556 0.9593130880 -0.0877122723 + CARBON 6.0 0.6896520518 -0.2197404842 0.1580621576 + CARBON 6.0 0.0593339022 0.9413881450 -0.3332341174 + OXYGEN 8.0 0.6155306740 -2.4739647561 0.9942130653 + OXYGEN 8.0 -1.9212729901 1.0945336761 1.6444011727 + OXYGEN 8.0 -1.3204716893 -1.5651908885 0.2224724200 + CARBON 6.0 0.0290793391 -1.4965634336 0.5066106980 + CARBON 6.0 -2.2544593751 1.0225576587 0.4676832991 + OXYGEN 8.0 -1.3249318055 1.0193027673 -0.5888315345 + HYDROGEN 1.0 -1.6542531185 -2.4464516170 0.4992481058 + HYDROGEN 1.0 2.5661477984 -1.0842404681 0.7101867179 + HYDROGEN 1.0 0.2783274279 2.9442443657 -1.0410717322 + HYDROGEN 1.0 3.9128501431 0.9363781362 0.1374205240 + HYDROGEN 1.0 2.7637106541 2.9618328231 -0.7591979500 + HYDROGEN 1.0 -3.7590733990 0.0375554859 -0.6664329754 + HYDROGEN 1.0 -4.3668618240 0.9852948629 0.7276486871 + HYDROGEN 1.0 -3.8187159094 1.7990605266 -0.7682000661 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479435 1.0837251 + 2 STRETCH 1 6 2.6652553 1.4103925 + 3 STRETCH 1 3 2.6311163 1.3923269 + 4 STRETCH 2 7 2.6393770 1.3966983 + 5 STRETCH 2 4 2.6379100 1.3959220 + 6 STRETCH 2 16 2.0475755 1.0835304 + 7 STRETCH 3 4 2.6485453 1.4015499 + 8 STRETCH 3 17 2.0494196 1.0845062 + 9 STRETCH 4 18 2.0506340 1.0851488 + 10 STRETCH 5 20 2.0601349 1.0901765 + 11 STRETCH 5 12 2.8297911 1.4974611 + 12 STRETCH 5 21 2.0691231 1.0949329 + 13 STRETCH 5 19 2.0682540 1.0944730 + 14 STRETCH 6 11 2.7953380 1.4792293 + 15 STRETCH 6 7 2.6637045 1.4095718 + 16 STRETCH 7 13 2.6641734 1.4098199 + 17 STRETCH 8 11 2.3427989 1.2397559 + 18 STRETCH 9 12 2.3150946 1.2250954 + 19 STRETCH 10 14 1.8560104 0.9821585 + 20 STRETCH 10 11 2.6094182 1.3808448 + 21 STRETCH 12 13 2.6592519 1.4072156 + 22 BEND 1 3 17 2.0956442 120.0715655 + 23 BEND 1 3 4 2.0881683 119.6432312 + 24 BEND 1 6 11 2.0191740 115.6901484 + 25 BEND 1 6 7 2.0577731 117.9017125 + 26 BEND 2 7 13 2.0221622 115.8613610 + 27 BEND 2 4 3 2.0927852 119.9077594 + 28 BEND 2 7 6 2.1091946 120.8479507 + 29 BEND 2 4 18 2.0913772 119.8270891 + 30 BEND 3 1 6 2.1201412 121.4751401 + 31 BEND 3 1 15 2.1128920 121.0597927 + 32 BEND 3 4 18 2.0990110 120.2644687 + 33 BEND 4 3 17 2.0993719 120.2851478 + 34 BEND 4 2 16 2.1200523 121.4700477 + 35 BEND 4 2 7 2.0981515 120.2152256 + 36 BEND 5 12 13 1.9115946 109.5263038 + 37 BEND 5 12 9 2.2281642 127.6644072 + 38 BEND 6 11 8 2.1675226 124.1898976 + 39 BEND 6 7 13 2.1505042 123.2148131 + 40 BEND 6 1 15 2.0501078 117.4625242 + 41 BEND 6 11 10 2.0162403 115.5220604 + 42 BEND 7 13 12 2.1089869 120.8360462 + 43 BEND 7 6 11 2.2061555 126.4033979 + 44 BEND 7 2 16 2.0649812 118.3147087 + 45 BEND 8 11 10 2.0990966 120.2693754 + 46 BEND 9 12 13 2.1431662 122.7943756 + 47 BEND 11 10 14 1.8952065 108.5873361 + 48 BEND 12 5 19 1.9065691 109.2383638 + 49 BEND 12 5 21 1.9245489 110.2685279 + 50 BEND 12 5 20 1.9145371 109.6948963 + 51 BEND 19 5 21 1.8759439 107.4836675 + 52 BEND 19 5 20 1.9236772 110.2185841 + 53 BEND 20 5 21 1.9182404 109.9070763 + 54 TORSION 1 6 7 13 3.1012302 177.6874028 + 55 TORSION 1 3 4 18 -3.1374785 -179.7642752 + 56 TORSION 1 6 7 2 0.0172394 0.9877468 + 57 TORSION 1 3 4 2 0.0093696 0.5368394 + 58 TORSION 1 6 11 10 -3.0394983 -174.1504232 + 59 TORSION 1 6 11 8 0.0746377 4.2764261 + 60 TORSION 2 7 6 11 -3.1098732 -178.1826083 + 61 TORSION 2 4 3 17 -3.1337173 -179.5487737 + 62 TORSION 2 7 13 12 -1.9740611 -113.1053702 + 63 TORSION 3 1 6 7 -0.0160648 -0.9204453 + 64 TORSION 3 4 2 16 3.1343069 179.5825553 + 65 TORSION 3 4 2 7 -0.0081548 -0.4672365 + 66 TORSION 3 1 6 11 3.1125952 178.3385672 + 67 TORSION 4 2 7 13 -3.0934769 -177.2431710 + 68 TORSION 4 3 1 15 3.1341769 179.5751105 + 69 TORSION 4 2 7 6 -0.0054346 -0.3113812 + 70 TORSION 4 3 1 6 0.0029675 0.1700244 + 71 TORSION 5 12 13 7 -3.0329192 -173.7734712 + 72 TORSION 6 11 10 14 -3.1337164 -179.5487231 + 73 TORSION 6 7 13 12 1.2224856 70.0432660 + 74 TORSION 6 7 2 16 3.1353161 179.6403792 + 75 TORSION 6 1 3 17 -3.1371342 -179.7445479 + 76 TORSION 7 6 11 10 0.0878939 5.0359522 + 77 TORSION 7 6 11 8 -3.0811554 -176.5371984 + 78 TORSION 7 2 4 18 3.1386701 179.8325515 + 79 TORSION 7 6 1 15 3.1355520 179.6538958 + 80 TORSION 7 13 12 9 0.1314793 7.5332086 + 81 TORSION 8 11 10 14 0.0341727 1.9579543 + 82 TORSION 9 12 5 19 -2.1114862 -120.9792464 + 83 TORSION 9 12 5 21 2.1137812 121.1107387 + 84 TORSION 9 12 5 20 -0.0011882 -0.0680798 + 85 TORSION 11 6 1 15 -0.0189733 -1.0870917 + 86 TORSION 11 6 7 13 -0.0258824 -1.4829523 + 87 TORSION 13 12 5 19 1.0543248 60.4083591 + 88 TORSION 13 12 5 21 -1.0035932 -57.5016557 + 89 TORSION 13 12 5 20 -3.1185626 -178.6804743 + 90 TORSION 13 7 2 16 0.0472738 2.7085893 + 91 TORSION 15 1 3 17 -0.0059247 -0.3394618 + 92 TORSION 16 2 4 18 -0.0020535 -0.1176568 + 93 TORSION 17 3 4 18 0.0026199 0.1501117 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7862286 * 1.3923269 * 2.4152118 * 5.8619482 + 2 CARB 2.7862286 * 0.0000000 2.4215567 * 1.3959220 * 4.6218116 + 3 CARB 1.3923269 * 2.4215567 * 0.0000000 1.4015499 * 6.4811042 + 4 CARB 2.4152118 * 1.3959220 * 1.4015499 * 0.0000000 5.9549505 + 5 CARB 5.8619482 4.6218116 6.4811042 5.9549505 0.0000000 + 6 CARB 1.4103925 * 2.4406257 * 2.4450802 * 2.8219800 * 4.4975897 + 7 CARB 2.4159346 * 1.3966983 * 2.7976585 * 2.4210984 * 3.7111847 + 8 OXYG 2.7993908 * 4.8458199 4.1916443 5.0427545 5.5766306 + 9 OXYG 4.4128091 3.7025665 5.0357385 4.7405546 2.4464621 * + 10 OXYG 3.6785295 4.3077390 4.8585083 5.1107751 3.4447957 + 11 CARB 2.4466631 * 3.8380793 3.7512935 4.2964952 4.4579915 + 12 CARB 4.5122433 3.4265213 5.1131047 4.6700433 1.4974611 * + 13 OXYG 3.7361466 2.3782716 * 4.2042626 3.6726317 2.3730357 * + 14 HYDR 4.3748588 5.2770455 5.6463693 6.0206967 3.9876764 + 15 HYDR 1.0837251 * 3.8697139 2.1610216 * 3.4060956 6.5859454 + 16 HYDR 3.8694668 1.0835304 * 3.4136878 2.1683797 * 4.4978845 + 17 HYDR 2.1512742 * 3.4059947 1.0845062 * 2.1618439 * 7.5599149 + 18 HYDR 3.4007935 2.1524415 * 2.1621572 * 1.0851488 * 6.7465246 + 19 HYDR 5.9367437 4.9980952 6.6907686 6.2920894 1.0944730 * + 20 HYDR 6.5747548 5.4644643 7.2401768 6.7603661 1.0901765 * + 21 HYDR 6.3294576 4.6325358 6.7548616 6.0219655 1.0949329 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4103925 * 2.4159346 * 2.7993908 * 4.4128091 3.6785295 + 2 CARB 2.4406257 * 1.3966983 * 4.8458199 3.7025665 4.3077390 + 3 CARB 2.4450802 * 2.7976585 * 4.1916443 5.0357385 4.8585083 + 4 CARB 2.8219800 * 2.4210984 * 5.0427545 4.7405546 5.1107751 + 5 CARB 4.4975897 3.7111847 5.5766306 2.4464621 * 3.4447957 + 6 CARB 0.0000000 1.4095718 * 2.4054458 * 3.2792453 2.4197072 * + 7 CARB 1.4095718 * 0.0000000 3.7062253 2.8030873 * 2.9147233 * + 8 OXYG 2.4054458 * 3.7062253 0.0000000 4.4263188 2.2736664 * + 9 OXYG 3.2792453 2.8030873 * 4.4263188 0.0000000 3.0752200 + 10 OXYG 2.4197072 * 2.9147233 * 2.2736664 * 3.0752200 0.0000000 + 11 CARB 1.4792293 * 2.5787327 * 1.2397559 * 3.4368919 1.3808448 * + 12 CARB 3.2104458 2.4498360 * 4.5540911 1.2250954 * 2.7620471 * + 13 OXYG 2.4802473 * 1.4098199 * 4.2981790 2.3127064 * 2.7088450 * + 14 HYDR 3.2509294 3.8867551 2.3232877 * 3.7311194 0.9821585 * + 15 HYDR 2.1385598 * 3.3876266 2.4118275 * 5.0751117 3.9465161 + 16 HYDR 3.4085056 2.1355152 * 5.7976789 3.9333747 4.9485057 + 17 HYDR 3.4243309 3.8821551 4.8204614 6.0276858 5.8010981 + 18 HYDR 3.9071081 3.4025425 6.1022146 5.5868745 6.1756106 + 19 HYDR 4.5317934 3.9380413 5.3106158 3.1360274 3.0505290 + 20 HYDR 5.2292324 4.5517698 6.0713894 2.6140530 * 4.0050810 + 21 HYDR 5.0258234 3.9955059 6.4052625 3.1491733 4.3059080 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4466631 * 4.5122433 3.7361466 4.3748588 1.0837251 * + 2 CARB 3.8380793 3.4265213 2.3782716 * 5.2770455 3.8697139 + 3 CARB 3.7512935 5.1131047 4.2042626 5.6463693 2.1610216 * + 4 CARB 4.2964952 4.6700433 3.6726317 6.0206967 3.4060956 + 5 CARB 4.4579915 1.4974611 * 2.3730357 * 3.9876764 6.5859454 + 6 CARB 1.4792293 * 3.2104458 2.4802473 * 3.2509294 2.1385598 * + 7 CARB 2.5787327 * 2.4498360 * 1.4098199 * 3.8867551 3.3876266 + 8 OXYG 1.2397559 * 4.5540911 4.2981790 2.3232877 * 2.4118275 * + 9 OXYG 3.4368919 1.2250954 * 2.3127064 * 3.7311194 5.0751117 + 10 OXYG 1.3808448 * 2.7620471 * 2.7088450 * 0.9821585 * 3.9465161 + 11 CARB 0.0000000 3.4002993 3.0598893 1.9328606 * 2.5784045 * + 12 CARB 3.4002993 0.0000000 1.4072156 * 3.5206916 5.2664656 + 13 OXYG 3.0598893 1.4072156 * 0.0000000 3.6474406 4.6100806 + 14 HYDR 1.9328606 * 3.5206916 3.6474406 0.0000000 4.4398084 + 15 HYDR 2.5784045 * 5.2664656 4.6100806 4.4398084 0.0000000 + 16 HYDR 4.7093757 3.5191235 2.5456554 * 5.9301818 4.9527486 + 17 HYDR 4.5977366 6.1767473 5.2885422 6.5243463 2.4949084 * + 18 HYDR 5.3812431 5.5179757 4.5298394 7.0958883 4.3091567 + 19 HYDR 4.2520176 2.1261026 * 2.6258132 * 3.4582325 6.5697741 + 20 HYDR 5.0529968 2.1286650 * 3.3147571 4.3803307 7.2353233 + 21 HYDR 5.2241562 2.1394539 * 2.6189987 * 4.9310949 7.1599956 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8694668 2.1512742 * 3.4007935 5.9367437 6.5747548 + 2 CARB 1.0835304 * 3.4059947 2.1524415 * 4.9980952 5.4644643 + 3 CARB 3.4136878 1.0845062 * 2.1621572 * 6.6907686 7.2401768 + 4 CARB 2.1683797 * 2.1618439 * 1.0851488 * 6.2920894 6.7603661 + 5 CARB 4.4978845 7.5599149 6.7465246 1.0944730 * 1.0901765 * + 6 CARB 3.4085056 3.4243309 3.9071081 4.5317934 5.2292324 + 7 CARB 2.1355152 * 3.8821551 3.4025425 3.9380413 4.5517698 + 8 OXYG 5.7976789 4.8204614 6.1022146 5.3106158 6.0713894 + 9 OXYG 3.9333747 6.0276858 5.5868745 3.1360274 2.6140530 * + 10 OXYG 4.9485057 5.8010981 6.1756106 3.0505290 4.0050810 + 11 CARB 4.7093757 4.5977366 5.3812431 4.2520176 5.0529968 + 12 CARB 3.5191235 6.1767473 5.5179757 2.1261026 * 2.1286650 * + 13 OXYG 2.5456554 * 5.2885422 4.5298394 2.6258132 * 3.3147571 + 14 HYDR 5.9301818 6.5243463 7.0958883 3.4582325 4.3803307 + 15 HYDR 4.9527486 2.4949084 * 4.3091567 6.5697741 7.2353233 + 16 HYDR 0.0000000 4.3162630 2.5013780 * 4.9889678 5.3426247 + 17 HYDR 4.3162630 0.0000000 2.4953783 * 7.7661106 8.3008670 + 18 HYDR 2.5013780 * 2.4953783 * 0.0000000 7.1488961 7.5473491 + 19 HYDR 4.9889678 7.7661106 7.1488961 0.0000000 1.7919488 * + 20 HYDR 5.3426247 8.3008670 7.5473491 1.7919488 * 0.0000000 + 21 HYDR 4.2628241 7.8320804 6.6843444 1.7654500 * 1.7889220 * + + 21 HYDR + + 1 CARB 6.3294576 + 2 CARB 4.6325358 + 3 CARB 6.7548616 + 4 CARB 6.0219655 + 5 CARB 1.0949329 * + 6 CARB 5.0258234 + 7 CARB 3.9955059 + 8 OXYG 6.4052625 + 9 OXYG 3.1491733 + 10 OXYG 4.3059080 + 11 CARB 5.2241562 + 12 CARB 2.1394539 * + 13 OXYG 2.6189987 * + 14 HYDR 4.9310949 + 15 HYDR 7.1599956 + 16 HYDR 4.2628241 + 17 HYDR 7.8320804 + 18 HYDR 6.6843444 + 19 HYDR 1.7654500 * + 20 HYDR 1.7889220 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4437.6 ( 74.0 MIN) + TOTAL WALL CLOCK TIME= 4437.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4437.7 ( 74.0 MIN) + TOTAL WALL CLOCK TIME= 4437.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1444834155 -648.1444834155 0.006933665 0.003582106 0.000000000 1.000000000 25795862 595391 + 2 1 0 -648.1448589815 -0.0003755660 0.002478350 0.000646826 0.000000000 1.000000000 24120001 719857 + 3 2 0 -648.1448491615 0.0000098201 0.001627862 0.001661409 0.000000000 1.000000000 22832092 758931 + 4 3 0 -648.1448665294 -0.0000173680 0.000512347 0.000241917 0.000000000 1.000000000 22335900 773007 + 5 4 0 -648.1448668455 -0.0000003160 0.000176484 0.000097050 0.000000000 1.000000000 20494189 821419 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464702828 -0.0016034373 0.004200217 0.001224620 25795759 595426 + 7 6 0 -648.1464999048 -0.0000296221 0.002016285 0.000754689 23801272 729581 + 8 7 0 -648.1464957127 0.0000041921 0.001178537 0.001226849 22443377 769878 + 9 8 0 -648.1465039815 -0.0000082688 0.000293972 0.000136880 21829906 786730 + 10 9 0 -648.1465042397 -0.0000002582 0.000051452 0.000030941 20016250 833041 + 11 10 0 -648.1465042532 -0.0000000135 0.000032046 0.000023068 18693789 862673 + 12 11 0 -648.1465042567 -0.0000000035 0.000010345 0.000010734 17336551 894011 + 13 12 0 -648.1465042572 -0.0000000006 0.000003244 0.000003206 15795178 926480 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465042572 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3217113774 + TOTAL ELECTRON NUMBER = 94.0001672739 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.84 TOTAL CPU TIME = 4579.5 ( 76.3 MIN) + TOTAL WALL CLOCK TIME= 4579.8 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4579.7 ( 76.3 MIN) + TOTAL WALL CLOCK TIME= 4580.0 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 4613.5 ( 76.9 MIN) + TOTAL WALL CLOCK TIME= 4613.8 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 4616.8 ( 76.9 MIN) + TOTAL WALL CLOCK TIME= 4617.0 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 25 ENERGY= -648.1465043 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000874 0.0001814 0.0003892 + 2 CARBON 6.0 0.0002387 0.0001638 -0.0000131 + 3 CARBON 6.0 0.0000618 -0.0004959 -0.0000074 + 4 CARBON 6.0 -0.0003872 0.0002672 -0.0001033 + 5 CARBON 6.0 -0.0001141 0.0000724 0.0001550 + 6 CARBON 6.0 -0.0001054 0.0001960 -0.0002902 + 7 CARBON 6.0 0.0002104 -0.0003062 -0.0000181 + 8 OXYGEN 8.0 0.0000561 -0.0001209 -0.0003073 + 9 OXYGEN 8.0 0.0000195 0.0002989 -0.0000483 + 10 OXYGEN 8.0 -0.0000499 -0.0000688 -0.0001672 + 11 CARBON 6.0 -0.0000784 0.0002074 0.0006452 + 12 CARBON 6.0 -0.0000224 -0.0005949 0.0001515 + 13 OXYGEN 8.0 -0.0000822 0.0000628 -0.0001354 + 14 HYDROGEN 1.0 -0.0000135 -0.0000238 0.0000192 + 15 HYDROGEN 1.0 0.0000208 -0.0000227 -0.0001217 + 16 HYDROGEN 1.0 -0.0000556 -0.0000228 0.0000428 + 17 HYDROGEN 1.0 0.0000040 0.0001578 -0.0000332 + 18 HYDROGEN 1.0 0.0001519 -0.0001004 -0.0000022 + 19 HYDROGEN 1.0 0.0000275 0.0000849 -0.0001362 + 20 HYDROGEN 1.0 0.0000012 0.0000405 -0.0000152 + 21 HYDROGEN 1.0 0.0000294 0.0000234 -0.0000042 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7055185 0.0002248 + 2 SYM.CRD. 1.0762726 -0.0000395 + 3 SYM.CRD. 0.1335434 -0.0001003 + 4 SYM.CRD. -0.8732397 -0.0000162 + 5 SYM.CRD. 1.4583731 0.0001123 + 6 SYM.CRD. -2.9236026 0.0000727 + 7 SYM.CRD. 0.8427172 0.0001824 + 8 SYM.CRD. 0.2422890 0.0002329 + 9 SYM.CRD. 1.5166561 0.0000264 + 10 SYM.CRD. 0.8205209 0.0000838 + 11 SYM.CRD. 0.2650479 0.0000244 + 12 SYM.CRD. -0.9017305 0.0000516 + 13 SYM.CRD. -3.0897297 0.0001044 + 14 SYM.CRD. 0.2017807 0.0000375 + 15 SYM.CRD. 1.3275290 -0.0000009 + 16 SYM.CRD. 1.6461179 0.0001808 + 17 SYM.CRD. 0.4988208 -0.0001440 + 18 SYM.CRD. -0.6809507 0.0000467 + 19 SYM.CRD. 0.1428907 0.0000915 + 20 SYM.CRD. -1.5984225 0.0000604 + 21 SYM.CRD. -1.1464644 0.0000545 + 22 SYM.CRD. -1.3209923 -0.0000557 + 23 SYM.CRD. -1.3482051 -0.0000016 + 24 SYM.CRD. 0.9456809 -0.0000136 + 25 SYM.CRD. -0.0852936 -0.0000450 + 26 SYM.CRD. -0.3133708 0.0000567 + 27 SYM.CRD. 2.6179730 0.0001110 + 28 SYM.CRD. 0.2347402 -0.0000042 + 29 SYM.CRD. -0.7857744 -0.0001167 + 30 SYM.CRD. -2.1590531 -0.0000837 + 31 SYM.CRD. -0.6073847 0.0000783 + 32 SYM.CRD. -0.6485067 -0.0000307 + 33 SYM.CRD. 0.4931192 -0.0000174 + 34 SYM.CRD. -0.0069980 0.0000869 + 35 SYM.CRD. -0.6171772 -0.0002583 + 36 SYM.CRD. 0.5566721 -0.0001754 + 37 SYM.CRD. -0.0562627 -0.0000694 + 38 SYM.CRD. 0.2178304 0.0000330 + 39 SYM.CRD. 0.0058994 -0.0000788 + 40 SYM.CRD. 0.1404344 0.0000598 + 41 SYM.CRD. 0.0613659 0.0001792 + 42 SYM.CRD. -0.4400920 -0.0002417 + 43 SYM.CRD. 0.1933055 0.0001584 + 44 SYM.CRD. -0.0033328 0.0001139 + 45 SYM.CRD. 0.1722102 -0.0001221 + 46 SYM.CRD. 0.1219431 0.0002356 + 47 SYM.CRD. 0.0437236 -0.0000630 + 48 SYM.CRD. 1.0122773 -0.0000648 + 49 SYM.CRD. -0.1191571 0.0001953 + 50 SYM.CRD. -0.3549462 -0.0000500 + 51 SYM.CRD. -0.6305864 -0.0001860 + 52 SYM.CRD. 0.4271961 -0.0000607 + 53 SYM.CRD. 0.5105127 0.0000996 + 54 SYM.CRD. -0.2229768 -0.0002502 + 55 SYM.CRD. 0.5577769 0.0001489 + 56 SYM.CRD. 0.3536389 -0.0000403 + 57 SYM.CRD. 0.2729658 0.0001108 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0006413 RMS GRADIENT = 0.0001909 + + NSERCH: 25 E= -648.1465042572 GRAD. MAX= 0.0006413 R.M.S.= 0.0001909 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000066180 + PREDICTED ENERGY CHANGE WAS -0.0000047624 RATIO= 1.390 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.023309 + RADIUS OF STEP TAKEN= 0.02331 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007184 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890048904 -0.1896071259 0.3253772805 + CARBON 6.0 0.8052024221 2.0770294895 -0.6622919899 + CARBON 6.0 2.8373297045 0.9390721384 0.0002724116 + CARBON 6.0 2.1922406655 2.0770983938 -0.5016574284 + CARBON 6.0 -3.6432000298 0.9602452691 -0.0862128496 + CARBON 6.0 0.6893506603 -0.2189227133 0.1572441066 + CARBON 6.0 0.0596106851 0.9430574424 -0.3338223106 + OXYGEN 8.0 0.6113258499 -2.4686395353 1.0049292728 + OXYGEN 8.0 -1.9201398492 1.0845600460 1.6457773898 + OXYGEN 8.0 -1.3194779850 -1.5658684146 0.2133694246 + CARBON 6.0 0.0276662636 -1.4946672244 0.5073924121 + CARBON 6.0 -2.2535879946 1.0199996505 0.4686200173 + OXYGEN 8.0 -1.3247526379 1.0224390586 -0.5879164109 + HYDROGEN 1.0 -1.6551543386 -2.4453311167 0.4933016260 + HYDROGEN 1.0 2.5658355222 -1.0838974131 0.7092596852 + HYDROGEN 1.0 0.2806247870 2.9460488612 -1.0413117055 + HYDROGEN 1.0 3.9134520796 0.9334380160 0.1347058580 + HYDROGEN 1.0 2.7646449429 2.9615215408 -0.7618312930 + HYDROGEN 1.0 -3.7599759661 0.0402880485 -0.6675758031 + HYDROGEN 1.0 -4.3656503855 0.9842565547 0.7298604873 + HYDROGEN 1.0 -3.8178913910 1.8021647505 -0.7640365431 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479681 1.0837381 + 2 STRETCH 1 6 2.6645539 1.4100213 + 3 STRETCH 1 3 2.6318124 1.3926953 + 4 STRETCH 2 7 2.6386503 1.3963137 + 5 STRETCH 2 4 2.6386412 1.3963089 + 6 STRETCH 2 16 2.0475705 1.0835277 + 7 STRETCH 3 4 2.6477598 1.4011343 + 8 STRETCH 3 17 2.0494106 1.0845015 + 9 STRETCH 4 18 2.0506282 1.0851458 + 10 STRETCH 5 20 2.0601366 1.0901774 + 11 STRETCH 5 12 2.8298176 1.4974751 + 12 STRETCH 5 21 2.0690476 1.0948929 + 13 STRETCH 5 19 2.0683142 1.0945048 + 14 STRETCH 6 11 2.7952325 1.4791735 + 15 STRETCH 6 7 2.6643907 1.4099349 + 16 STRETCH 7 13 2.6639956 1.4097259 + 17 STRETCH 8 11 2.3426685 1.2396869 + 18 STRETCH 9 12 2.3152461 1.2251756 + 19 STRETCH 10 14 1.8558757 0.9820872 + 20 STRETCH 10 11 2.6091339 1.3806943 + 21 STRETCH 12 13 2.6584155 1.4067730 + 22 BEND 1 3 17 2.0944218 120.0015312 + 23 BEND 1 3 4 2.0880359 119.6356455 + 24 BEND 1 6 11 2.0194465 115.7057609 + 25 BEND 1 6 7 2.0575475 117.8887902 + 26 BEND 2 7 13 2.0222053 115.8638273 + 27 BEND 2 4 3 2.0926866 119.9021124 + 28 BEND 2 7 6 2.1091621 120.8460854 + 29 BEND 2 4 18 2.0902964 119.7651594 + 30 BEND 3 1 6 2.1204418 121.4923646 + 31 BEND 3 1 15 2.1118399 120.9995160 + 32 BEND 3 4 18 2.1001893 120.3319818 + 33 BEND 4 3 17 2.1007265 120.3627650 + 34 BEND 4 2 16 2.1189668 121.4078549 + 35 BEND 4 2 7 2.0983299 120.2254447 + 36 BEND 5 12 13 1.9118736 109.5422859 + 37 BEND 5 12 9 2.2276814 127.6367430 + 38 BEND 6 11 8 2.1676027 124.1944882 + 39 BEND 6 7 13 2.1505206 123.2157545 + 40 BEND 6 1 15 2.0508574 117.5054753 + 41 BEND 6 11 10 2.0158771 115.5012514 + 42 BEND 7 13 12 2.1093719 120.8581100 + 43 BEND 7 6 11 2.2061253 126.4016696 + 44 BEND 7 2 16 2.0658886 118.3666974 + 45 BEND 8 11 10 2.0993936 120.2863941 + 46 BEND 9 12 13 2.1433857 122.8069542 + 47 BEND 11 10 14 1.8954431 108.6008910 + 48 BEND 12 5 19 1.9064123 109.2293803 + 49 BEND 12 5 21 1.9249010 110.2887008 + 50 BEND 12 5 20 1.9142320 109.6774129 + 51 BEND 19 5 21 1.8759779 107.4856180 + 52 BEND 19 5 20 1.9234850 110.2075733 + 53 BEND 20 5 21 1.9185143 109.9227725 + 54 TORSION 1 6 7 13 3.1023050 177.7489824 + 55 TORSION 1 3 4 18 -3.1379275 -179.7900036 + 56 TORSION 1 6 7 2 0.0177249 1.0155637 + 57 TORSION 1 3 4 2 0.0091632 0.5250111 + 58 TORSION 1 6 11 10 -3.0306270 -173.6421384 + 59 TORSION 1 6 11 8 0.0841079 4.8190264 + 60 TORSION 2 7 6 11 -3.1109415 -178.2438155 + 61 TORSION 2 4 3 17 -3.1339623 -179.5628105 + 62 TORSION 2 7 13 12 -1.9793637 -113.4091872 + 63 TORSION 3 1 6 7 -0.0169898 -0.9734424 + 64 TORSION 3 4 2 16 3.1335735 179.5405384 + 65 TORSION 3 4 2 7 -0.0083749 -0.4798485 + 66 TORSION 3 1 6 11 3.1130561 178.3649784 + 67 TORSION 4 2 7 13 -3.0939522 -177.2704037 + 68 TORSION 4 3 1 15 3.1347723 179.6092236 + 69 TORSION 4 2 7 6 -0.0053627 -0.3072614 + 70 TORSION 4 3 1 6 0.0037628 0.2155898 + 71 TORSION 5 12 13 7 -3.0331721 -173.7879616 + 72 TORSION 6 11 10 14 -3.1321248 -179.4575303 + 73 TORSION 6 7 13 12 1.2166231 69.7073673 + 74 TORSION 6 7 2 16 3.1358848 179.6729645 + 75 TORSION 6 1 3 17 -3.1363027 -179.6969100 + 76 TORSION 7 6 11 10 0.0982858 5.6313599 + 77 TORSION 7 6 11 8 -3.0701646 -175.9074754 + 78 TORSION 7 2 4 18 3.1386844 179.8333686 + 79 TORSION 7 6 1 15 3.1348304 179.6125539 + 80 TORSION 7 13 12 9 0.1305371 7.4792251 + 81 TORSION 8 11 10 14 0.0351938 2.0164577 + 82 TORSION 9 12 5 19 -2.1078823 -120.7727587 + 83 TORSION 9 12 5 21 2.1172302 121.3083522 + 84 TORSION 9 12 5 20 0.0018918 0.1083900 + 85 TORSION 11 6 1 15 -0.0183089 -1.0490252 + 86 TORSION 11 6 7 13 -0.0263614 -1.5103968 + 87 TORSION 13 12 5 19 1.0571846 60.5722153 + 88 TORSION 13 12 5 21 -1.0008883 -57.3466738 + 89 TORSION 13 12 5 20 -3.1162267 -178.5466360 + 90 TORSION 13 7 2 16 0.0472953 2.7098221 + 91 TORSION 15 1 3 17 -0.0052932 -0.3032762 + 92 TORSION 16 2 4 18 -0.0025524 -0.1462446 + 93 TORSION 17 3 4 18 0.0021324 0.1221748 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7859076 * 1.3926953 * 2.4150772 * 5.8608651 + 2 CARB 2.7859076 * 0.0000000 2.4214623 * 1.3963089 * 4.6224840 + 3 CARB 1.3926953 * 2.4214623 * 0.0000000 1.4011343 * 6.4811414 + 4 CARB 2.4150772 * 1.3963089 * 1.4011343 * 0.0000000 5.9558646 + 5 CARB 5.8608651 4.6224840 6.4811414 5.9558646 0.0000000 + 6 CARB 1.4100213 * 2.4405855 * 2.4452824 * 2.8221521 * 4.4967437 + 7 CARB 2.4157636 * 1.3963137 * 2.7977416 * 2.4212245 * 3.7111202 + 8 OXYG 2.7998777 * 4.8456498 4.1924846 5.0430971 5.5721479 + 9 OXYG 4.4091042 3.7067061 5.0361066 4.7442894 2.4462585 * + 10 OXYG 3.6775530 4.3071748 4.8578995 5.1102484 3.4453859 + 11 CARB 2.4465135 * 3.8379345 3.7515952 4.2966351 4.4558077 + 12 CARB 4.5101862 3.4281880 5.1130560 4.6716473 1.4974751 * + 13 OXYG 3.7358937 2.3778985 * 4.2042652 3.6727359 2.3729250 * + 14 HYDR 4.3743820 5.2764095 5.6462090 6.0203622 3.9857387 + 15 HYDR 1.0837381 * 3.8694240 2.1607355 * 3.4055525 6.5850906 + 16 HYDR 3.8691622 1.0835277 * 3.4131500 2.1680814 * 4.5002257 + 17 HYDR 2.1508588 * 3.4064972 1.0845015 * 2.1622872 * 7.5599282 + 18 HYDR 3.4011945 2.1521267 * 2.1624955 * 1.0851458 * 6.7470026 + 19 HYDR 5.9371192 4.9989196 6.6916572 6.2932510 1.0945048 * + 20 HYDR 6.5729854 5.4653417 7.2399767 6.7614255 1.0901774 * + 21 HYDR 6.3281436 4.6323751 6.7543367 6.0221357 1.0948929 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100213 * 2.4157636 * 2.7998777 * 4.4091042 3.6775530 + 2 CARB 2.4405855 * 1.3963137 * 4.8456498 3.7067061 4.3071748 + 3 CARB 2.4452824 * 2.7977416 * 4.1924846 5.0361066 4.8578995 + 4 CARB 2.8221521 * 2.4212245 * 5.0430971 4.7442894 5.1102484 + 5 CARB 4.4967437 3.7111202 5.5721479 2.4462585 * 3.4453859 + 6 CARB 0.0000000 1.4099349 * 2.4053864 * 3.2747884 2.4192572 * + 7 CARB 1.4099349 * 0.0000000 3.7062544 2.8032571 * 2.9147922 * + 8 OXYG 2.4053864 * 3.7062544 0.0000000 4.4095614 2.2736680 * + 9 OXYG 3.2747884 2.8032571 * 4.4095614 0.0000000 3.0720284 + 10 OXYG 2.4192572 * 2.9147922 * 2.2736680 * 3.0720284 0.0000000 + 11 CARB 1.4791735 * 2.5789851 * 1.2396869 * 3.4267014 1.3806943 * + 12 CARB 3.2082350 2.4496371 * 4.5459831 1.2251756 * 2.7612367 * + 13 OXYG 2.4804950 * 1.4097259 * 4.2980446 2.3125166 * 2.7095059 * + 14 HYDR 3.2506204 3.8866091 2.3236262 * 3.7227073 0.9820872 * + 15 HYDR 2.1387141 * 3.3878797 2.4135118 * 5.0698371 3.9463736 + 16 HYDR 3.4089057 2.1357348 * 5.7978717 3.9406793 4.9489343 + 17 HYDR 3.4239266 3.8822293 4.8203172 6.0280154 5.7996791 + 18 HYDR 3.9072716 3.4021463 6.1028580 5.5916699 6.1748147 + 19 HYDR 4.5325518 3.9389880 5.3103927 3.1348212 3.0515297 + 20 HYDR 5.2276730 4.5514892 6.0636991 2.6133286 * 4.0061286 + 21 HYDR 5.0248168 3.9947681 6.4021070 3.1501779 4.3059307 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4465135 * 4.5101862 3.7358937 4.3743820 1.0837381 * + 2 CARB 3.8379345 3.4281880 2.3778985 * 5.2764095 3.8694240 + 3 CARB 3.7515952 5.1130560 4.2042652 5.6462090 2.1607355 * + 4 CARB 4.2966351 4.6716473 3.6727359 6.0203622 3.4055525 + 5 CARB 4.4558077 1.4974751 * 2.3729250 * 3.9857387 6.5850906 + 6 CARB 1.4791735 * 3.2082350 2.4804950 * 3.2506204 2.1387141 * + 7 CARB 2.5789851 * 2.4496371 * 1.4097259 * 3.8866091 3.3878797 + 8 OXYG 1.2396869 * 4.5459831 4.2980446 2.3236262 * 2.4135118 * + 9 OXYG 3.4267014 1.2251756 * 2.3125166 * 3.7227073 5.0698371 + 10 OXYG 1.3806943 * 2.7612367 * 2.7095059 * 0.9820872 * 3.9463736 + 11 CARB 0.0000000 3.3954637 3.0601572 1.9328336 * 2.5791055 * + 12 CARB 3.3954637 0.0000000 1.4067730 * 3.5167100 5.2641365 + 13 OXYG 3.0601572 1.4067730 * 0.0000000 3.6474138 4.6104225 + 14 HYDR 1.9328336 * 3.5167100 3.6474138 0.0000000 4.4403710 + 15 HYDR 2.5791055 * 5.2641365 4.6104225 4.4403710 0.0000000 + 16 HYDR 4.7098229 3.5230376 2.5461890 * 5.9303674 4.9524898 + 17 HYDR 4.5971645 6.1766799 5.2885625 6.5233465 2.4931556 * + 18 HYDR 5.3814124 5.5196177 4.5291787 7.0953534 4.3091819 + 19 HYDR 4.2523960 2.1260246 * 2.6270285 * 3.4577757 6.5707960 + 20 HYDR 5.0493352 2.1284576 * 3.3143707 4.3777643 7.2334765 + 21 HYDR 5.2224464 2.1396891 * 2.6181542 * 4.9294576 7.1590450 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8691622 2.1508588 * 3.4011945 5.9371192 6.5729854 + 2 CARB 1.0835277 * 3.4064972 2.1521267 * 4.9989196 5.4653417 + 3 CARB 3.4131500 1.0845015 * 2.1624955 * 6.6916572 7.2399767 + 4 CARB 2.1680814 * 2.1622872 * 1.0851458 * 6.2932510 6.7614255 + 5 CARB 4.5002257 7.5599282 6.7470026 1.0945048 * 1.0901774 * + 6 CARB 3.4089057 3.4239266 3.9072716 4.5325518 5.2276730 + 7 CARB 2.1357348 * 3.8822293 3.4021463 3.9389880 4.5514892 + 8 OXYG 5.7978717 4.8203172 6.1028580 5.3103927 6.0636991 + 9 OXYG 3.9406793 6.0280154 5.5916699 3.1348212 2.6133286 * + 10 OXYG 4.9489343 5.7996791 6.1748147 3.0515297 4.0061286 + 11 CARB 4.7098229 4.5971645 5.3814124 4.2523960 5.0493352 + 12 CARB 3.5230376 6.1766799 5.5196177 2.1260246 * 2.1284576 * + 13 OXYG 2.5461890 * 5.2885625 4.5291787 2.6270285 * 3.3143707 + 14 HYDR 5.9303674 6.5233465 7.0953534 3.4577757 4.3777643 + 15 HYDR 4.9524898 2.4931556 * 4.3091819 6.5707960 7.2334765 + 16 HYDR 0.0000000 4.3163705 2.4997410 * 4.9909497 5.3454236 + 17 HYDR 4.3163705 0.0000000 2.4973305 * 7.7667799 8.3006222 + 18 HYDR 2.4997410 * 2.4973305 * 0.0000000 7.1493473 7.5482337 + 19 HYDR 4.9909497 7.7667799 7.1493473 0.0000000 1.7918555 * + 20 HYDR 5.3454236 8.3006222 7.5482337 1.7918555 * 0.0000000 + 21 HYDR 4.2641749 7.8317365 6.6838535 1.7654655 * 1.7890618 * + + 21 HYDR + + 1 CARB 6.3281436 + 2 CARB 4.6323751 + 3 CARB 6.7543367 + 4 CARB 6.0221357 + 5 CARB 1.0948929 * + 6 CARB 5.0248168 + 7 CARB 3.9947681 + 8 OXYG 6.4021070 + 9 OXYG 3.1501779 + 10 OXYG 4.3059307 + 11 CARB 5.2224464 + 12 CARB 2.1396891 * + 13 OXYG 2.6181542 * + 14 HYDR 4.9294576 + 15 HYDR 7.1590450 + 16 HYDR 4.2641749 + 17 HYDR 7.8317365 + 18 HYDR 6.6838535 + 19 HYDR 1.7654655 * + 20 HYDR 1.7890618 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4616.8 ( 76.9 MIN) + TOTAL WALL CLOCK TIME= 4617.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4616.8 ( 76.9 MIN) + TOTAL WALL CLOCK TIME= 4617.1 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1447014010 -648.1447014010 0.004266408 0.002342034 0.000000000 1.000000000 25802369 595311 + 2 1 0 -648.1448558477 -0.0001544467 0.002287513 0.000645143 0.000000000 1.000000000 23978358 724254 + 3 2 0 -648.1448466801 0.0000091676 0.001405114 0.001520303 0.000000000 1.000000000 22691354 763302 + 4 3 0 -648.1448607501 -0.0000140699 0.000391309 0.000178448 0.000000000 1.000000000 22203698 776862 + 5 4 0 -648.1448610231 -0.0000002730 0.000111702 0.000060229 0.000000000 1.000000000 20184399 829040 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464744262 -0.0016134031 0.004253572 0.001228377 25802324 595338 + 7 6 0 -648.1465038488 -0.0000294226 0.002024038 0.000760862 23804276 729541 + 8 7 0 -648.1464997217 0.0000041271 0.001178578 0.001228450 22446285 769893 + 9 8 0 -648.1465079816 -0.0000082599 0.000295693 0.000138480 21836409 786643 + 10 9 0 -648.1465082447 -0.0000002631 0.000051181 0.000030569 20021676 832976 + 11 10 0 -648.1465082578 -0.0000000131 0.000031967 0.000023123 18694021 862797 + 12 11 0 -648.1465082613 -0.0000000035 0.000010299 0.000010735 17334952 894103 + 13 12 0 -648.1465082619 -0.0000000006 0.000003217 0.000003187 15801013 926359 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.6 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.4 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465082619 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220303012 + TOTAL ELECTRON NUMBER = 94.0001770309 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 142.32 TOTAL CPU TIME = 4759.1 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.4 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4759.3 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 4793.1 ( 79.9 MIN) + TOTAL WALL CLOCK TIME= 4793.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 4796.4 ( 79.9 MIN) + TOTAL WALL CLOCK TIME= 4796.7 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 26 ENERGY= -648.1465083 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002243 0.0000564 0.0004325 + 2 CARBON 6.0 -0.0001098 -0.0000473 -0.0000083 + 3 CARBON 6.0 0.0000811 -0.0001153 -0.0001445 + 4 CARBON 6.0 -0.0000570 0.0000903 0.0000096 + 5 CARBON 6.0 -0.0001157 0.0000959 0.0001254 + 6 CARBON 6.0 0.0000427 -0.0000051 -0.0002185 + 7 CARBON 6.0 0.0001893 0.0000441 -0.0000941 + 8 OXYGEN 8.0 0.0000292 -0.0000419 -0.0002328 + 9 OXYGEN 8.0 -0.0000100 0.0002746 -0.0000270 + 10 OXYGEN 8.0 0.0000519 -0.0000782 -0.0001277 + 11 CARBON 6.0 -0.0001290 0.0001075 0.0004795 + 12 CARBON 6.0 0.0001045 -0.0005659 0.0000054 + 13 OXYGEN 8.0 -0.0001085 0.0000076 0.0000041 + 14 HYDROGEN 1.0 -0.0000055 0.0000358 0.0000237 + 15 HYDROGEN 1.0 0.0001017 0.0000087 -0.0001283 + 16 HYDROGEN 1.0 0.0000291 0.0000300 0.0000478 + 17 HYDROGEN 1.0 -0.0000010 0.0000303 -0.0000061 + 18 HYDROGEN 1.0 0.0000577 -0.0000468 -0.0000230 + 19 HYDROGEN 1.0 0.0000343 0.0000786 -0.0001243 + 20 HYDROGEN 1.0 0.0000182 0.0000255 0.0000042 + 21 HYDROGEN 1.0 0.0000212 0.0000151 0.0000022 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7047084 0.0000995 + 2 SYM.CRD. 1.0760525 -0.0000490 + 3 SYM.CRD. 0.1328063 -0.0001293 + 4 SYM.CRD. -0.8757591 -0.0000453 + 5 SYM.CRD. 1.4587517 0.0000547 + 6 SYM.CRD. -2.9217534 0.0000770 + 7 SYM.CRD. 0.8456578 0.0000861 + 8 SYM.CRD. 0.2417582 0.0001675 + 9 SYM.CRD. 1.5166466 0.0000166 + 10 SYM.CRD. 0.8204092 0.0000230 + 11 SYM.CRD. 0.2647222 -0.0000502 + 12 SYM.CRD. -0.8986885 0.0000802 + 13 SYM.CRD. -3.0881426 0.0001180 + 14 SYM.CRD. 0.2020846 0.0000556 + 15 SYM.CRD. 1.3285034 0.0000357 + 16 SYM.CRD. 1.6458542 0.0000397 + 17 SYM.CRD. 0.5051663 -0.0000713 + 18 SYM.CRD. -0.6855413 0.0000598 + 19 SYM.CRD. 0.1423293 0.0000764 + 20 SYM.CRD. -1.6005260 0.0000331 + 21 SYM.CRD. -1.1465020 0.0000073 + 22 SYM.CRD. -1.3193957 -0.0000118 + 23 SYM.CRD. -1.3492701 0.0000035 + 24 SYM.CRD. 0.9443651 0.0000137 + 25 SYM.CRD. -0.0854065 -0.0000517 + 26 SYM.CRD. -0.3135522 0.0000536 + 27 SYM.CRD. 2.6149885 0.0000572 + 28 SYM.CRD. 0.2369778 -0.0000423 + 29 SYM.CRD. -0.7840694 0.0000131 + 30 SYM.CRD. -2.1560396 -0.0000139 + 31 SYM.CRD. -0.6093293 0.0000377 + 32 SYM.CRD. -0.6474712 -0.0000676 + 33 SYM.CRD. 0.4939130 -0.0000339 + 34 SYM.CRD. -0.0066332 0.0000168 + 35 SYM.CRD. -0.6150298 -0.0001634 + 36 SYM.CRD. 0.5582265 -0.0001549 + 37 SYM.CRD. -0.0556603 -0.0000581 + 38 SYM.CRD. 0.2179319 0.0000071 + 39 SYM.CRD. 0.0073232 -0.0000053 + 40 SYM.CRD. 0.1405772 0.0000685 + 41 SYM.CRD. 0.0611703 -0.0000274 + 42 SYM.CRD. -0.4396469 -0.0001541 + 43 SYM.CRD. 0.1924070 -0.0001385 + 44 SYM.CRD. -0.0039382 -0.0000093 + 45 SYM.CRD. 0.1726262 0.0000858 + 46 SYM.CRD. 0.1216470 0.0001367 + 47 SYM.CRD. 0.0438581 -0.0000161 + 48 SYM.CRD. 1.0113185 0.0000344 + 49 SYM.CRD. -0.1193444 0.0000988 + 50 SYM.CRD. -0.3549652 -0.0000490 + 51 SYM.CRD. -0.6303506 -0.0001180 + 52 SYM.CRD. 0.4266108 0.0000001 + 53 SYM.CRD. 0.5106940 0.0001106 + 54 SYM.CRD. -0.2231765 -0.0002080 + 55 SYM.CRD. 0.5560310 0.0001461 + 56 SYM.CRD. 0.3534977 -0.0000245 + 57 SYM.CRD. 0.2735657 0.0001137 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005704 RMS GRADIENT = 0.0001418 + + NSERCH: 26 E= -648.1465082619 GRAD. MAX= 0.0005704 R.M.S.= 0.0001418 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000040046 + PREDICTED ENERGY CHANGE WAS -0.0000029256 RATIO= 1.369 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.010920 + RADIUS OF STEP TAKEN= 0.01092 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001352 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888034852 -0.1898044875 0.3243549808 + CARBON 6.0 0.8057601509 2.0772968627 -0.6625029122 + CARBON 6.0 2.8376883802 0.9387956035 -0.0005149773 + CARBON 6.0 2.1930311589 2.0769099561 -0.5020572881 + CARBON 6.0 -3.6428667670 0.9590561401 -0.0855013417 + CARBON 6.0 0.6892618454 -0.2187119710 0.1565520121 + CARBON 6.0 0.0597037440 0.9438373591 -0.3340838814 + OXYGEN 8.0 0.6092441408 -2.4663872577 1.0094171966 + OXYGEN 8.0 -1.9197555875 1.0815172406 1.6464278301 + OXYGEN 8.0 -1.3192223982 -1.5659267418 0.2096809468 + CARBON 6.0 0.0270797479 -1.4940218761 0.5070588270 + CARBON 6.0 -2.2532231101 1.0195708212 0.4690695314 + OXYGEN 8.0 -1.3246067995 1.0238928366 -0.5874032738 + HYDROGEN 1.0 -1.6558137263 -2.4445436316 0.4912127579 + HYDROGEN 1.0 2.5653645091 -1.0841681195 0.7084475657 + HYDROGEN 1.0 0.2818609517 2.9468990217 -1.0411440640 + HYDROGEN 1.0 3.9137861134 0.9317908815 0.1340475781 + HYDROGEN 1.0 2.7647867013 2.9617503285 -0.7622439808 + HYDROGEN 1.0 -3.7589033200 0.0389276622 -0.6667725623 + HYDROGEN 1.0 -4.3649978135 0.9817569113 0.7309188994 + HYDROGEN 1.0 -3.8189347092 1.8009634520 -0.7629253706 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479991 1.0837545 + 2 STRETCH 1 6 2.6642525 1.4098618 + 3 STRETCH 1 3 2.6321565 1.3928773 + 4 STRETCH 2 7 2.6383104 1.3961338 + 5 STRETCH 2 4 2.6390372 1.3965185 + 6 STRETCH 2 16 2.0475836 1.0835347 + 7 STRETCH 3 4 2.6472572 1.4008683 + 8 STRETCH 3 17 2.0494098 1.0845010 + 9 STRETCH 4 18 2.0506305 1.0851470 + 10 STRETCH 5 20 2.0601745 1.0901975 + 11 STRETCH 5 12 2.8297474 1.4974379 + 12 STRETCH 5 21 2.0689791 1.0948567 + 13 STRETCH 5 19 2.0683456 1.0945214 + 14 STRETCH 6 11 2.7951057 1.4791063 + 15 STRETCH 6 7 2.6648406 1.4101730 + 16 STRETCH 7 13 2.6637062 1.4095727 + 17 STRETCH 8 11 2.3426305 1.2396668 + 18 STRETCH 9 12 2.3153659 1.2252390 + 19 STRETCH 10 14 1.8559010 0.9821006 + 20 STRETCH 10 11 2.6090084 1.3806279 + 21 STRETCH 12 13 2.6580605 1.4065851 + 22 BEND 1 3 17 2.0936034 119.9546375 + 23 BEND 1 3 4 2.0879089 119.6283708 + 24 BEND 1 6 11 2.0195996 115.7145350 + 25 BEND 1 6 7 2.0574600 117.8837732 + 26 BEND 2 7 13 2.0224040 115.8752164 + 27 BEND 2 4 3 2.0926581 119.9004792 + 28 BEND 2 7 6 2.1089763 120.8354421 + 29 BEND 2 4 18 2.0893565 119.7113122 + 30 BEND 3 1 6 2.1206600 121.5048693 + 31 BEND 3 1 15 2.1116943 120.9911707 + 32 BEND 3 4 18 2.1011565 120.3873987 + 33 BEND 4 3 17 2.1016717 120.4169174 + 34 BEND 4 2 16 2.1184415 121.3777588 + 35 BEND 4 2 7 2.0985381 120.2373775 + 36 BEND 5 12 13 1.9120068 109.5499193 + 37 BEND 5 12 9 2.2274758 127.6249625 + 38 BEND 6 11 8 2.1677074 124.2004868 + 39 BEND 6 7 13 2.1505137 123.2153597 + 40 BEND 6 1 15 2.0507907 117.5016493 + 41 BEND 6 11 10 2.0157579 115.4944185 + 42 BEND 7 13 12 2.1097106 120.8775143 + 43 BEND 7 6 11 2.2060659 126.3982651 + 44 BEND 7 2 16 2.0662057 118.3848636 + 45 BEND 8 11 10 2.0994506 120.2896578 + 46 BEND 9 12 13 2.1434952 122.8132274 + 47 BEND 11 10 14 1.8955266 108.6056745 + 48 BEND 12 5 19 1.9060815 109.2104269 + 49 BEND 12 5 21 1.9254946 110.3227144 + 50 BEND 12 5 20 1.9140141 109.6649305 + 51 BEND 19 5 21 1.8763309 107.5058389 + 52 BEND 19 5 20 1.9230228 110.1810930 + 53 BEND 20 5 21 1.9185857 109.9268638 + 54 TORSION 1 6 7 13 3.1027036 177.7718218 + 55 TORSION 1 3 4 18 -3.1380380 -179.7963319 + 56 TORSION 1 6 7 2 0.0179828 1.0303367 + 57 TORSION 1 3 4 2 0.0092851 0.5319969 + 58 TORSION 1 6 11 10 -3.0274827 -173.4619803 + 59 TORSION 1 6 11 8 0.0891451 5.1076400 + 60 TORSION 2 7 6 11 -3.1113021 -178.2644816 + 61 TORSION 2 4 3 17 -3.1340382 -179.5671642 + 62 TORSION 2 7 13 12 -1.9810534 -113.5060002 + 63 TORSION 3 1 6 7 -0.0169911 -0.9735188 + 64 TORSION 3 4 2 16 3.1333472 179.5275710 + 65 TORSION 3 4 2 7 -0.0082408 -0.4721604 + 66 TORSION 3 1 6 11 3.1136060 178.3964846 + 67 TORSION 4 2 7 13 -3.0944069 -177.2964526 + 68 TORSION 4 3 1 15 3.1352733 179.6379278 + 69 TORSION 4 2 7 6 -0.0056918 -0.3261182 + 70 TORSION 4 3 1 6 0.0035744 0.2047993 + 71 TORSION 5 12 13 7 -3.0317237 -173.7049715 + 72 TORSION 6 11 10 14 -3.1308196 -179.3827521 + 73 TORSION 6 7 13 12 1.2148103 69.6035043 + 74 TORSION 6 7 2 16 3.1359054 179.6741424 + 75 TORSION 6 1 3 17 -3.1362956 -179.6965040 + 76 TORSION 7 6 11 10 0.1020354 5.8461984 + 77 TORSION 7 6 11 8 -3.0645221 -175.5841813 + 78 TORSION 7 2 4 18 3.1390433 179.8539347 + 79 TORSION 7 6 1 15 3.1341635 179.5743386 + 80 TORSION 7 13 12 9 0.1302421 7.4623233 + 81 TORSION 8 11 10 14 0.0346849 1.9873008 + 82 TORSION 9 12 5 19 -2.1049898 -120.6070303 + 83 TORSION 9 12 5 21 2.1195414 121.4407773 + 84 TORSION 9 12 5 20 0.0038744 0.2219846 + 85 TORSION 11 6 1 15 -0.0184247 -1.0556580 + 86 TORSION 11 6 7 13 -0.0265813 -1.5229966 + 87 TORSION 13 12 5 19 1.0582216 60.6316341 + 88 TORSION 13 12 5 21 -1.0004325 -57.3205583 + 89 TORSION 13 12 5 20 -3.1160995 -178.5393511 + 90 TORSION 13 7 2 16 0.0471904 2.7038080 + 91 TORSION 15 1 3 17 -0.0045968 -0.2633755 + 92 TORSION 16 2 4 18 -0.0025540 -0.1463339 + 93 TORSION 17 3 4 18 0.0018240 0.1045071 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856484 * 1.3928773 * 2.4149151 * 5.8600262 + 2 CARB 2.7856484 * 0.0000000 2.4213933 * 1.3965185 * 4.6231672 + 3 CARB 1.3928773 * 2.4213933 * 0.0000000 1.4008683 * 6.4811440 + 4 CARB 2.4149151 * 1.3965185 * 1.4008683 * 0.0000000 5.9565779 + 5 CARB 5.8600262 4.6231672 6.4811440 5.9565779 0.0000000 + 6 CARB 1.4098618 * 2.4405080 * 2.4454510 * 2.8222276 * 4.4958943 + 7 CARB 2.4157672 * 1.3961338 * 2.7979443 * 2.4213951 * 3.7109370 + 8 OXYG 2.8002206 * 4.8455135 4.1929938 5.0432614 5.5689277 + 9 OXYG 4.4082515 3.7082576 5.0364733 4.7457149 2.4461577 * + 10 OXYG 3.6771596 4.3068937 4.8577488 5.1100641 3.4441246 + 11 CARB 2.4464400 * 3.8377774 3.7517666 4.2966516 4.4539002 + 12 CARB 4.5096259 3.4287927 5.1131609 4.6722832 1.4974379 * + 13 OXYG 3.7357374 2.3777644 * 4.2043288 3.6728607 2.3728545 * + 14 HYDR 4.3742254 5.2761205 5.6462679 6.0202770 3.9831483 + 15 HYDR 1.0837545 * 3.8691825 2.1608263 * 3.4053441 6.5838633 + 16 HYDR 3.8689195 1.0835347 * 3.4128642 2.1679638 * 4.5020284 + 17 HYDR 2.1505243 * 3.4068317 1.0845010 * 2.1626199 * 7.5598907 + 18 HYDR 3.4014627 2.1517414 * 2.1628434 * 1.0851470 * 6.7473541 + 19 HYDR 5.9355141 4.9991119 6.6909404 6.2933319 1.0945214 * + 20 HYDR 6.5718644 5.4661293 7.2398570 6.7621989 1.0901975 * + 21 HYDR 6.3282467 4.6340314 6.7553856 6.0239466 1.0948567 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4098618 * 2.4157672 * 2.8002206 * 4.4082515 3.6771596 + 2 CARB 2.4405080 * 1.3961338 * 4.8455135 3.7082576 4.3068937 + 3 CARB 2.4454510 * 2.7979443 * 4.1929938 5.0364733 4.8577488 + 4 CARB 2.8222276 * 2.4213951 * 5.0432614 4.7457149 5.1100641 + 5 CARB 4.4958943 3.7109370 5.5689277 2.4461577 * 3.4441246 + 6 CARB 0.0000000 1.4101730 * 2.4053744 * 3.2737284 2.4190534 * + 7 CARB 1.4101730 * 0.0000000 3.7062949 2.8035052 * 2.9147956 * + 8 OXYG 2.4053744 * 3.7062949 0.0000000 4.4033224 2.2736293 * + 9 OXYG 3.2737284 2.8035052 * 4.4033224 0.0000000 3.0714559 + 10 OXYG 2.4190534 * 2.9147956 * 2.2736293 * 3.0714559 0.0000000 + 11 CARB 1.4791063 * 2.5790973 * 1.2396668 * 3.4237014 1.3806279 * + 12 CARB 3.2076828 2.4495758 * 4.5428623 1.2252390 * 2.7612384 * + 13 OXYG 2.4805651 * 1.4095727 * 4.2978681 2.3124714 * 2.7097117 * + 14 HYDR 3.2504929 3.8865461 2.3236824 * 3.7198511 0.9821006 * + 15 HYDR 2.1385426 * 3.3879218 2.4140256 * 5.0681656 3.9459948 + 16 HYDR 3.4090386 2.1357771 * 5.7979004 3.9433244 4.9491037 + 17 HYDR 3.4236998 3.8824275 4.8201540 6.0282602 5.7990251 + 18 HYDR 3.9073431 3.4018771 6.1032634 5.5930236 6.1744334 + 19 HYDR 4.5310501 3.9384392 5.3072523 3.1337443 3.0488968 + 20 HYDR 5.2265250 4.5512254 6.0589061 2.6129138 * 4.0048881 + 21 HYDR 5.0247750 3.9952980 6.4000194 3.1511057 4.3047037 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464400 * 4.5096259 3.7357374 4.3742254 1.0837545 * + 2 CARB 3.8377774 3.4287927 2.3777644 * 5.2761205 3.8691825 + 3 CARB 3.7517666 5.1131609 4.2043288 5.6462679 2.1608263 * + 4 CARB 4.2966516 4.6722832 3.6728607 6.0202770 3.4053441 + 5 CARB 4.4539002 1.4974379 * 2.3728545 * 3.9831483 6.5838633 + 6 CARB 1.4791063 * 3.2076828 2.4805651 * 3.2504929 2.1385426 * + 7 CARB 2.5790973 * 2.4495758 * 1.4095727 * 3.8865461 3.3879218 + 8 OXYG 1.2396668 * 4.5428623 4.2978681 2.3236824 * 2.4140256 * + 9 OXYG 3.4237014 1.2252390 * 2.3124714 * 3.7198511 5.0681656 + 10 OXYG 1.3806279 * 2.7612384 * 2.7097117 * 0.9821006 * 3.9459948 + 11 CARB 0.0000000 3.3940201 3.0601958 1.9328407 * 2.5790361 * + 12 CARB 3.3940201 0.0000000 1.4065851 * 3.5153204 5.2632505 + 13 OXYG 3.0601958 1.4065851 * 0.0000000 3.6473500 4.6103175 + 14 HYDR 1.9328407 * 3.5153204 3.6473500 0.0000000 4.4402881 + 15 HYDR 2.5790361 * 5.2632505 4.6103175 4.4402881 0.0000000 + 16 HYDR 4.7099495 3.5244844 2.5464823 * 5.9304599 4.9522683 + 17 HYDR 4.5967588 6.1767263 5.2886420 6.5228555 2.4924419 * + 18 HYDR 5.3814566 5.5198385 4.5286864 7.0951305 4.3095428 + 19 HYDR 4.2498803 2.1257637 * 2.6272144 * 3.4542069 6.5687851 + 20 HYDR 5.0467751 2.1282827 * 3.3141705 4.3745483 7.2317683 + 21 HYDR 5.2212657 2.1400558 * 2.6184573 * 4.9270970 7.1587847 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689195 2.1505243 * 3.4014627 5.9355141 6.5718644 + 2 CARB 1.0835347 * 3.4068317 2.1517414 * 4.9991119 5.4661293 + 3 CARB 3.4128642 1.0845010 * 2.1628434 * 6.6909404 7.2398570 + 4 CARB 2.1679638 * 2.1626199 * 1.0851470 * 6.2933319 6.7621989 + 5 CARB 4.5020284 7.5598907 6.7473541 1.0945214 * 1.0901975 * + 6 CARB 3.4090386 3.4236998 3.9073431 4.5310501 5.2265250 + 7 CARB 2.1357771 * 3.8824275 3.4018771 3.9384392 4.5512254 + 8 OXYG 5.7979004 4.8201540 6.1032634 5.3072523 6.0589061 + 9 OXYG 3.9433244 6.0282602 5.5930236 3.1337443 2.6129138 * + 10 OXYG 4.9491037 5.7990251 6.1744334 3.0488968 4.0048881 + 11 CARB 4.7099495 4.5967588 5.3814566 4.2498803 5.0467751 + 12 CARB 3.5244844 6.1767263 5.5198385 2.1257637 * 2.1282827 * + 13 OXYG 2.5464823 * 5.2886420 4.5286864 2.6272144 * 3.3141705 + 14 HYDR 5.9304599 6.5228555 7.0951305 3.4542069 4.3745483 + 15 HYDR 4.9522683 2.4924419 * 4.3095428 6.5687851 7.2317683 + 16 HYDR 0.0000000 4.3165515 2.4985848 * 4.9924170 5.3474561 + 17 HYDR 4.3165515 0.0000000 2.4988545 * 7.7658664 8.3004226 + 18 HYDR 2.4985848 * 2.4988545 * 0.0000000 7.1491635 7.5487573 + 19 HYDR 4.9924170 7.7658664 7.1491635 0.0000000 1.7915968 * + 20 HYDR 5.3474561 8.3004226 7.5487573 1.7915968 * 0.0000000 + 21 HYDR 4.2669777 7.8329428 6.6852684 1.7656781 * 1.7890933 * + + 21 HYDR + + 1 CARB 6.3282467 + 2 CARB 4.6340314 + 3 CARB 6.7553856 + 4 CARB 6.0239466 + 5 CARB 1.0948567 * + 6 CARB 5.0247750 + 7 CARB 3.9952980 + 8 OXYG 6.4000194 + 9 OXYG 3.1511057 + 10 OXYG 4.3047037 + 11 CARB 5.2212657 + 12 CARB 2.1400558 * + 13 OXYG 2.6184573 * + 14 HYDR 4.9270970 + 15 HYDR 7.1587847 + 16 HYDR 4.2669777 + 17 HYDR 7.8329428 + 18 HYDR 6.6852684 + 19 HYDR 1.7656781 * + 20 HYDR 1.7890933 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4796.5 ( 79.9 MIN) + TOTAL WALL CLOCK TIME= 4796.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4796.5 ( 79.9 MIN) + TOTAL WALL CLOCK TIME= 4796.8 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448021404 -648.1448021404 0.004315113 0.001194046 0.000000000 1.000000000 25806326 595209 + 2 1 0 -648.1448532598 -0.0000511194 0.002095309 0.000697711 0.000000000 1.000000000 23858926 727864 + 3 2 0 -648.1448471789 0.0000060808 0.001226232 0.001324381 0.000000000 1.000000000 22539335 767644 + 4 3 0 -648.1448572352 -0.0000100562 0.000318709 0.000148645 0.000000000 1.000000000 22002932 782472 + 5 4 0 -648.1448574944 -0.0000002592 0.000062582 0.000036041 0.000000000 1.000000000 19978026 833955 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464767265 -0.0016192321 0.004274761 0.001229057 25806301 595251 + 7 6 0 -648.1465061102 -0.0000293837 0.002028969 0.000759374 23807359 729475 + 8 7 0 -648.1465020231 0.0000040872 0.001172042 0.001225145 22448774 769891 + 9 8 0 -648.1465102356 -0.0000082125 0.000297742 0.000139260 21836976 786644 + 10 9 0 -648.1465105016 -0.0000002660 0.000050881 0.000030550 20024745 832940 + 11 10 0 -648.1465105146 -0.0000000130 0.000031840 0.000023054 18694482 862820 + 12 11 0 -648.1465105181 -0.0000000035 0.000010277 0.000010703 17333730 894155 + 13 12 0 -648.1465105187 -0.0000000006 0.000003205 0.000003171 15803007 926367 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465105187 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221587103 + TOTAL ELECTRON NUMBER = 94.0001786406 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.77 TOTAL CPU TIME = 4938.2 ( 82.3 MIN) + TOTAL WALL CLOCK TIME= 4938.5 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4938.4 ( 82.3 MIN) + TOTAL WALL CLOCK TIME= 4938.7 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 4972.2 ( 82.9 MIN) + TOTAL WALL CLOCK TIME= 4972.5 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 4975.5 ( 82.9 MIN) + TOTAL WALL CLOCK TIME= 4975.8 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 27 ENERGY= -648.1465105 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002958 0.0000128 0.0003838 + 2 CARBON 6.0 -0.0002467 -0.0001469 -0.0000195 + 3 CARBON 6.0 0.0000560 0.0001456 -0.0002130 + 4 CARBON 6.0 0.0001668 -0.0000607 0.0000901 + 5 CARBON 6.0 -0.0000593 0.0001028 0.0000634 + 6 CARBON 6.0 0.0001128 -0.0001312 -0.0000929 + 7 CARBON 6.0 0.0000810 0.0002337 -0.0001454 + 8 OXYGEN 8.0 -0.0000105 0.0000119 -0.0001233 + 9 OXYGEN 8.0 -0.0000160 0.0002121 0.0000332 + 10 OXYGEN 8.0 0.0001034 -0.0000349 -0.0000623 + 11 CARBON 6.0 -0.0000966 0.0000215 0.0002068 + 12 CARBON 6.0 0.0001238 -0.0004091 -0.0001018 + 13 OXYGEN 8.0 -0.0000681 -0.0000538 0.0000898 + 14 HYDROGEN 1.0 -0.0000180 0.0000267 0.0000329 + 15 HYDROGEN 1.0 0.0000949 0.0000060 -0.0001069 + 16 HYDROGEN 1.0 0.0000594 0.0000505 0.0000434 + 17 HYDROGEN 1.0 -0.0000039 -0.0000592 0.0000175 + 18 HYDROGEN 1.0 -0.0000275 0.0000043 -0.0000405 + 19 HYDROGEN 1.0 0.0000249 0.0000568 -0.0000901 + 20 HYDROGEN 1.0 0.0000194 -0.0000075 0.0000127 + 21 HYDROGEN 1.0 -0.0000001 0.0000187 0.0000220 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7040225 0.0000224 + 2 SYM.CRD. 1.0760279 -0.0000328 + 3 SYM.CRD. 0.1330299 -0.0001230 + 4 SYM.CRD. -0.8764393 -0.0000567 + 5 SYM.CRD. 1.4587136 0.0000085 + 6 SYM.CRD. -2.9212872 0.0000576 + 7 SYM.CRD. 0.8465566 0.0000314 + 8 SYM.CRD. 0.2410195 0.0000835 + 9 SYM.CRD. 1.5165615 -0.0000026 + 10 SYM.CRD. 0.8202779 -0.0000212 + 11 SYM.CRD. 0.2647269 -0.0000667 + 12 SYM.CRD. -0.8977063 0.0000679 + 13 SYM.CRD. -3.0878432 0.0000650 + 14 SYM.CRD. 0.2020747 0.0000362 + 15 SYM.CRD. 1.3288737 0.0000472 + 16 SYM.CRD. 1.6454739 -0.0000627 + 17 SYM.CRD. 0.5080306 -0.0000270 + 18 SYM.CRD. -0.6876651 0.0000539 + 19 SYM.CRD. 0.1418649 0.0000305 + 20 SYM.CRD. -1.6015214 -0.0000096 + 21 SYM.CRD. -1.1465765 -0.0000168 + 22 SYM.CRD. -1.3186824 0.0000294 + 23 SYM.CRD. -1.3497414 -0.0000028 + 24 SYM.CRD. 0.9437843 0.0000007 + 25 SYM.CRD. -0.0852736 -0.0000282 + 26 SYM.CRD. -0.3138278 0.0000309 + 27 SYM.CRD. 2.6135085 0.0000272 + 28 SYM.CRD. 0.2378799 -0.0000790 + 29 SYM.CRD. -0.7833667 0.0000624 + 30 SYM.CRD. -2.1546575 0.0000304 + 31 SYM.CRD. -0.6103473 0.0000399 + 32 SYM.CRD. -0.6469113 -0.0000746 + 33 SYM.CRD. 0.4943224 -0.0000412 + 34 SYM.CRD. -0.0065446 -0.0000461 + 35 SYM.CRD. -0.6136386 -0.0000729 + 36 SYM.CRD. 0.5592921 -0.0000845 + 37 SYM.CRD. -0.0552397 -0.0000385 + 38 SYM.CRD. 0.2179922 -0.0000326 + 39 SYM.CRD. 0.0079759 0.0000443 + 40 SYM.CRD. 0.1404368 0.0000613 + 41 SYM.CRD. 0.0611044 -0.0001564 + 42 SYM.CRD. -0.4388504 -0.0000512 + 43 SYM.CRD. 0.1923001 -0.0002566 + 44 SYM.CRD. -0.0043205 -0.0000654 + 45 SYM.CRD. 0.1727605 0.0001552 + 46 SYM.CRD. 0.1212231 0.0000050 + 47 SYM.CRD. 0.0439419 0.0000218 + 48 SYM.CRD. 1.0108992 0.0001084 + 49 SYM.CRD. -0.1198427 0.0000167 + 50 SYM.CRD. -0.3548437 -0.0000302 + 51 SYM.CRD. -0.6298043 -0.0000313 + 52 SYM.CRD. 0.4263977 0.0000426 + 53 SYM.CRD. 0.5104056 0.0000790 + 54 SYM.CRD. -0.2225019 -0.0001317 + 55 SYM.CRD. 0.5548379 0.0001182 + 56 SYM.CRD. 0.3535183 0.0000068 + 57 SYM.CRD. 0.2734676 0.0000842 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004133 RMS GRADIENT = 0.0001232 + + NSERCH: 27 E= -648.1465105187 GRAD. MAX= 0.0004133 R.M.S.= 0.0001232 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000022568 + PREDICTED ENERGY CHANGE WAS -0.0000016101 RATIO= 1.402 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.007345 + RADIUS OF STEP TAKEN= 0.00734 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000390 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888388670 -0.1902261356 0.3232686858 + CARBON 6.0 0.8062808886 2.0775624985 -0.6623013257 + CARBON 6.0 2.8379918782 0.9383937518 -0.0008795715 + CARBON 6.0 2.1935691316 2.0767997909 -0.5018953631 + CARBON 6.0 -3.6426262867 0.9569204444 -0.0852327525 + CARBON 6.0 0.6892138746 -0.2186446145 0.1558886405 + CARBON 6.0 0.0597715918 0.9443108516 -0.3341061214 + OXYGEN 8.0 0.6080910336 -2.4652367690 1.0115203092 + OXYGEN 8.0 -1.9197145300 1.0808965751 1.6467482969 + OXYGEN 8.0 -1.3193665410 -1.5656783106 0.2082229276 + CARBON 6.0 0.0267640400 -1.4937156269 0.5065051839 + CARBON 6.0 -2.2531522398 1.0198486694 0.4693441920 + OXYGEN 8.0 -1.3244519964 1.0249706111 -0.5870833616 + HYDROGEN 1.0 -1.6563207361 -2.4437884848 0.4908523999 + HYDROGEN 1.0 2.5647074094 -1.0849331451 0.7074615515 + HYDROGEN 1.0 0.2825329362 2.9474340675 -1.0405585507 + HYDROGEN 1.0 3.9140847014 0.9307895014 0.1337000064 + HYDROGEN 1.0 2.7650810835 2.9619289374 -0.7616455460 + HYDROGEN 1.0 -3.7569655235 0.0359155253 -0.6654705823 + HYDROGEN 1.0 -4.3647877161 0.9785824389 0.7312187190 + HYDROGEN 1.0 -3.8205292640 1.7979800776 -0.7631841141 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480268 1.0837692 + 2 STRETCH 1 6 2.6642950 1.4098843 + 3 STRETCH 1 3 2.6321415 1.3928694 + 4 STRETCH 2 7 2.6383495 1.3961545 + 5 STRETCH 2 4 2.6390613 1.3965312 + 6 STRETCH 2 16 2.0476007 1.0835437 + 7 STRETCH 3 4 2.6471451 1.4008090 + 8 STRETCH 3 17 2.0494122 1.0845023 + 9 STRETCH 4 18 2.0506354 1.0851496 + 10 STRETCH 5 20 2.0602168 1.0902199 + 11 STRETCH 5 12 2.8296422 1.4973823 + 12 STRETCH 5 21 2.0689253 1.0948282 + 13 STRETCH 5 19 2.0683648 1.0945316 + 14 STRETCH 6 11 2.7949921 1.4790463 + 15 STRETCH 6 7 2.6649545 1.4102333 + 16 STRETCH 7 13 2.6634938 1.4094603 + 17 STRETCH 8 11 2.3426770 1.2396914 + 18 STRETCH 9 12 2.3153485 1.2252298 + 19 STRETCH 10 14 1.8558755 0.9820871 + 20 STRETCH 10 11 2.6090666 1.3806587 + 21 STRETCH 12 13 2.6581060 1.4066092 + 22 BEND 1 3 17 2.0933765 119.9416390 + 23 BEND 1 3 4 2.0878313 119.6239191 + 24 BEND 1 6 11 2.0195739 115.7130608 + 25 BEND 1 6 7 2.0575043 117.8863135 + 26 BEND 2 7 13 2.0224710 115.8790543 + 27 BEND 2 4 3 2.0926828 119.9018912 + 28 BEND 2 7 6 2.1087643 120.8232970 + 29 BEND 2 4 18 2.0889090 119.6856701 + 30 BEND 3 1 6 2.1207401 121.5094544 + 31 BEND 3 1 15 2.1121158 121.0153238 + 32 BEND 3 4 18 2.1015782 120.4115594 + 33 BEND 4 3 17 2.1019758 120.4343424 + 34 BEND 4 2 16 2.1184693 121.3793492 + 35 BEND 4 2 7 2.0986811 120.2455672 + 36 BEND 5 12 13 1.9120333 109.5514403 + 37 BEND 5 12 9 2.2275292 127.6280214 + 38 BEND 6 11 8 2.1677722 124.2041955 + 39 BEND 6 7 13 2.1506523 123.2232999 + 40 BEND 6 1 15 2.0502976 117.4733968 + 41 BEND 6 11 10 2.0157414 115.4934767 + 42 BEND 7 13 12 2.1099486 120.8911498 + 43 BEND 7 6 11 2.2060508 126.3974023 + 44 BEND 7 2 16 2.0660349 118.3750820 + 45 BEND 8 11 10 2.0994423 120.2891852 + 46 BEND 9 12 13 2.1434544 122.8108881 + 47 BEND 11 10 14 1.8954171 108.5994022 + 48 BEND 12 5 19 1.9056573 109.1861179 + 49 BEND 12 5 21 1.9260630 110.3552827 + 50 BEND 12 5 20 1.9139602 109.6618438 + 51 BEND 19 5 21 1.8767214 107.5282142 + 52 BEND 19 5 20 1.9225296 110.1528340 + 53 BEND 20 5 21 1.9186002 109.9276960 + 54 TORSION 1 6 7 13 3.1026097 177.7664389 + 55 TORSION 1 3 4 18 -3.1380655 -179.7979111 + 56 TORSION 1 6 7 2 0.0180277 1.0329129 + 57 TORSION 1 3 4 2 0.0094992 0.5442630 + 58 TORSION 1 6 11 10 -3.0263244 -173.3956145 + 59 TORSION 1 6 11 8 0.0922327 5.2845427 + 60 TORSION 2 7 6 11 -3.1116280 -178.2831536 + 61 TORSION 2 4 3 17 -3.1340979 -179.5705795 + 62 TORSION 2 7 13 12 -1.9817541 -113.5461437 + 63 TORSION 3 1 6 7 -0.0165627 -0.9489750 + 64 TORSION 3 4 2 16 3.1333476 179.5275954 + 65 TORSION 3 4 2 7 -0.0079878 -0.4576653 + 66 TORSION 3 1 6 11 3.1143657 178.4400117 + 67 TORSION 4 2 7 13 -3.0946644 -177.3112103 + 68 TORSION 4 3 1 15 3.1358094 179.6686431 + 69 TORSION 4 2 7 6 -0.0060755 -0.3480977 + 70 TORSION 4 3 1 6 0.0030118 0.1725616 + 71 TORSION 5 12 13 7 -3.0293541 -173.5692071 + 72 TORSION 6 11 10 14 -3.1297413 -179.3209659 + 73 TORSION 6 7 13 12 1.2142509 69.5714513 + 74 TORSION 6 7 2 16 3.1357668 179.6662040 + 75 TORSION 6 1 3 17 -3.1365865 -179.7131689 + 76 TORSION 7 6 11 10 0.1035580 5.9334338 + 77 TORSION 7 6 11 8 -3.0610703 -175.3864090 + 78 TORSION 7 2 4 18 3.1395333 179.8820101 + 79 TORSION 7 6 1 15 3.1335256 179.5377929 + 80 TORSION 7 13 12 9 0.1305917 7.4823509 + 81 TORSION 8 11 10 14 0.0339144 1.9431519 + 82 TORSION 9 12 5 19 -2.1023519 -120.4558914 + 83 TORSION 9 12 5 21 2.1216236 121.5600798 + 84 TORSION 9 12 5 20 0.0056082 0.3213283 + 85 TORSION 11 6 1 15 -0.0187312 -1.0732204 + 86 TORSION 11 6 7 13 -0.0270461 -1.5496276 + 87 TORSION 13 12 5 19 1.0587173 60.6600333 + 88 TORSION 13 12 5 21 -1.0004925 -57.3239955 + 89 TORSION 13 12 5 20 -3.1165079 -178.5627470 + 90 TORSION 13 7 2 16 0.0471778 2.7030915 + 91 TORSION 15 1 3 17 -0.0037889 -0.2170875 + 92 TORSION 16 2 4 18 -0.0023166 -0.1327292 + 93 TORSION 17 3 4 18 0.0015227 0.0872464 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855284 * 1.3928694 * 2.4148024 * 5.8593951 + 2 CARB 2.7855284 * 0.0000000 2.4213702 * 1.3965312 * 4.6240266 + 3 CARB 1.3928694 * 2.4213702 * 0.0000000 1.4008090 * 6.4811936 + 4 CARB 2.4148024 * 1.3965312 * 1.4008090 * 0.0000000 5.9572573 + 5 CARB 5.8593951 4.6240266 6.4811936 5.9572573 0.0000000 + 6 CARB 1.4098843 * 2.4404316 * 2.4455185 * 2.8222030 * 4.4949896 + 7 CARB 2.4158704 * 1.3961545 * 2.7981392 * 2.4215236 * 3.7107744 + 8 OXYG 2.8003532 * 4.8454085 4.1931029 5.0432394 5.5662038 + 9 OXYG 4.4086111 3.7089222 5.0369390 4.7463244 2.4461303 * + 10 OXYG 3.6770869 4.3069006 4.8577495 5.1100520 3.4419699 + 11 CARB 2.4463878 * 3.8376793 3.7517459 4.2965680 4.4519879 + 12 CARB 4.5098233 3.4292144 5.1134620 4.6726634 1.4973823 * + 13 OXYG 3.7357728 2.3777363 * 4.2044107 3.6728836 2.3728500 * + 14 HYDR 4.3741111 5.2760577 5.6462202 6.0202092 3.9802142 + 15 HYDR 1.0837692 * 3.8690687 2.1610838 * 3.4054138 6.5824404 + 16 HYDR 3.8688083 1.0835437 * 3.4128501 2.1679994 * 4.5035172 + 17 HYDR 2.1503801 * 3.4069269 1.0845023 * 2.1627517 * 7.5599269 + 18 HYDR 3.4015326 2.1514812 * 2.1630477 * 1.0851496 * 6.7480595 + 19 HYDR 5.9331420 4.9991550 6.6895150 6.2929189 1.0945316 * + 20 HYDR 6.5712885 5.4671387 7.2400012 6.7630390 1.0902199 * + 21 HYDR 6.3288210 4.6363473 6.7569150 6.0262253 1.0948282 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4098843 * 2.4158704 * 2.8003532 * 4.4086111 3.6770869 + 2 CARB 2.4404316 * 1.3961545 * 4.8454085 3.7089222 4.3069006 + 3 CARB 2.4455185 * 2.7981392 * 4.1931029 5.0369390 4.8577495 + 4 CARB 2.8222030 * 2.4215236 * 5.0432394 4.7463244 5.1100520 + 5 CARB 4.4949896 3.7107744 5.5662038 2.4461303 * 3.4419699 + 6 CARB 0.0000000 1.4102333 * 2.4053820 * 3.2738322 2.4190151 * + 7 CARB 1.4102333 * 0.0000000 3.7062622 2.8037128 * 2.9148222 * + 8 OXYG 2.4053820 * 3.7062622 0.0000000 4.4009519 2.2736721 * + 9 OXYG 3.2738322 2.8037128 * 4.4009519 0.0000000 3.0715031 + 10 OXYG 2.4190151 * 2.9148222 * 2.2736721 * 3.0715031 0.0000000 + 11 CARB 1.4790463 * 2.5790870 * 1.2396914 * 3.4230923 1.3806587 * + 12 CARB 3.2077466 2.4496643 * 4.5416394 1.2252298 * 2.7613565 * + 13 OXYG 2.4806121 * 1.4094603 * 4.2978836 2.3124595 * 2.7099815 * + 14 HYDR 3.2503844 3.8864825 2.3235997 * 3.7187197 0.9820871 * + 15 HYDR 2.1382620 * 3.3878308 2.4137186 * 5.0678514 3.9454259 + 16 HYDR 3.4089484 2.1356967 * 5.7977600 3.9440429 4.9491131 + 17 HYDR 3.4236651 3.8826222 4.8200785 6.0286865 5.7988721 + 18 HYDR 3.9073190 3.4018042 6.1033475 5.5933848 6.1743489 + 19 HYDR 4.5285697 3.9373172 5.3029973 3.1327037 3.0447220 + 20 HYDR 5.2256377 4.5511336 6.0554094 2.6128615 * 4.0026713 + 21 HYDR 5.0248635 3.9961974 6.3982241 3.1519961 4.3027485 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4463878 * 4.5098233 3.7357728 4.3741111 1.0837692 * + 2 CARB 3.8376793 3.4292144 2.3777363 * 5.2760577 3.8690687 + 3 CARB 3.7517459 5.1134620 4.2044107 5.6462202 2.1610838 * + 4 CARB 4.2965680 4.6726634 3.6728836 6.0202092 3.4054138 + 5 CARB 4.4519879 1.4973823 * 2.3728500 * 3.9802142 6.5824404 + 6 CARB 1.4790463 * 3.2077466 2.4806121 * 3.2503844 2.1382620 * + 7 CARB 2.5790870 * 2.4496643 * 1.4094603 * 3.8864825 3.3878308 + 8 OXYG 1.2396914 * 4.5416394 4.2978836 2.3235997 * 2.4137186 * + 9 OXYG 3.4230923 1.2252298 * 2.3124595 * 3.7187197 5.0678514 + 10 OXYG 1.3806587 * 2.7613565 * 2.7099815 * 0.9820871 * 3.9454259 + 11 CARB 0.0000000 3.3937302 3.0603106 1.9327850 * 2.5784963 * + 12 CARB 3.3937302 0.0000000 1.4066092 * 3.5147479 5.2629438 + 13 OXYG 3.0603106 1.4066092 * 0.0000000 3.6475159 4.6101086 + 14 HYDR 1.9327850 * 3.5147479 3.6475159 0.0000000 4.4396493 + 15 HYDR 2.5784963 * 5.2629438 4.6101086 4.4396493 0.0000000 + 16 HYDR 4.7098444 3.5249243 2.5463515 * 5.9304008 4.9521591 + 17 HYDR 4.5965716 6.1770058 5.2887300 6.5226338 2.4926209 * + 18 HYDR 5.3813897 5.5199345 4.5284170 7.0950212 4.3099325 + 19 HYDR 4.2461639 2.1254137 * 2.6270700 * 3.4494526 6.5654241 + 20 HYDR 5.0446487 2.1282118 * 3.3141686 4.3710630 7.2302534 + 21 HYDR 5.2200610 2.1403937 * 2.6189610 * 4.9243280 7.1585777 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688083 2.1503801 * 3.4015326 5.9331420 6.5712885 + 2 CARB 1.0835437 * 3.4069269 2.1514812 * 4.9991550 5.4671387 + 3 CARB 3.4128501 1.0845023 * 2.1630477 * 6.6895150 7.2400012 + 4 CARB 2.1679994 * 2.1627517 * 1.0851496 * 6.2929189 6.7630390 + 5 CARB 4.5035172 7.5599269 6.7480595 1.0945316 * 1.0902199 * + 6 CARB 3.4089484 3.4236651 3.9073190 4.5285697 5.2256377 + 7 CARB 2.1356967 * 3.8826222 3.4018042 3.9373172 4.5511336 + 8 OXYG 5.7977600 4.8200785 6.1033475 5.3029973 6.0554094 + 9 OXYG 3.9440429 6.0286865 5.5933848 3.1327037 2.6128615 * + 10 OXYG 4.9491131 5.7988721 6.1743489 3.0447220 4.0026713 + 11 CARB 4.7098444 4.5965716 5.3813897 4.2461639 5.0446487 + 12 CARB 3.5249243 6.1770058 5.5199345 2.1254137 * 2.1282118 * + 13 OXYG 2.5463515 * 5.2887300 4.5284170 2.6270700 * 3.3141686 + 14 HYDR 5.9304008 6.5226338 7.0950212 3.4494526 4.3710630 + 15 HYDR 4.9521591 2.4926209 * 4.3099325 6.5654241 7.2302534 + 16 HYDR 0.0000000 4.3167009 2.4982089 * 4.9935137 5.3491271 + 17 HYDR 4.3167009 0.0000000 2.4994760 * 7.7643084 8.3005446 + 18 HYDR 2.4982089 * 2.4994760 * 0.0000000 7.1489787 7.5496580 + 19 HYDR 4.9935137 7.7643084 7.1489787 0.0000000 1.7913151 * + 20 HYDR 5.3491271 8.3005446 7.5496580 1.7913151 * 0.0000000 + 21 HYDR 4.2700469 7.8345819 6.6876784 1.7659161 * 1.7890974 * + + 21 HYDR + + 1 CARB 6.3288210 + 2 CARB 4.6363473 + 3 CARB 6.7569150 + 4 CARB 6.0262253 + 5 CARB 1.0948282 * + 6 CARB 5.0248635 + 7 CARB 3.9961974 + 8 OXYG 6.3982241 + 9 OXYG 3.1519961 + 10 OXYG 4.3027485 + 11 CARB 5.2200610 + 12 CARB 2.1403937 * + 13 OXYG 2.6189610 * + 14 HYDR 4.9243280 + 15 HYDR 7.1585777 + 16 HYDR 4.2700469 + 17 HYDR 7.8345819 + 18 HYDR 6.6876784 + 19 HYDR 1.7659161 * + 20 HYDR 1.7890974 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4975.5 ( 82.9 MIN) + TOTAL WALL CLOCK TIME= 4975.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4975.6 ( 82.9 MIN) + TOTAL WALL CLOCK TIME= 4975.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448145043 -648.1448145043 0.004249051 0.001214908 0.000000000 1.000000000 25808822 595187 + 2 1 0 -648.1448504874 -0.0000359831 0.002083416 0.000757665 0.000000000 1.000000000 23835471 728452 + 3 2 0 -648.1448455638 0.0000049236 0.001202711 0.001283537 0.000000000 1.000000000 22503629 768568 + 4 3 0 -648.1448546743 -0.0000091105 0.000304598 0.000140455 0.000000000 1.000000000 21934198 784258 + 5 4 0 -648.1448549339 -0.0000002596 0.000050671 0.000031150 0.000000000 1.000000000 19955313 834411 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464782567 -0.0016233227 0.004291989 0.001228602 25808792 595207 + 7 6 0 -648.1465076428 -0.0000293861 0.002030539 0.000755373 23808256 729456 + 8 7 0 -648.1465035721 0.0000040707 0.001167775 0.001219120 22448346 769895 + 9 8 0 -648.1465117550 -0.0000081829 0.000298766 0.000139667 21838535 786640 + 10 9 0 -648.1465120220 -0.0000002670 0.000050690 0.000030622 20025530 832902 + 11 10 0 -648.1465120351 -0.0000000131 0.000031790 0.000023013 18695594 862777 + 12 11 0 -648.1465120386 -0.0000000035 0.000010280 0.000010725 17334297 894121 + 13 12 0 -648.1465120391 -0.0000000006 0.000003201 0.000003170 15803531 926347 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.6 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.7, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465120391 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3221725061 + TOTAL ELECTRON NUMBER = 94.0001777214 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 142.30 TOTAL CPU TIME = 5117.9 ( 85.3 MIN) + TOTAL WALL CLOCK TIME= 5118.2 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5118.1 ( 85.3 MIN) + TOTAL WALL CLOCK TIME= 5118.4 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 5151.9 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5152.2 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.29 TOTAL CPU TIME = 5155.2 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5155.5 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 28 ENERGY= -648.1465120 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002034 0.0000263 0.0002903 + 2 CARBON 6.0 -0.0002022 -0.0001426 -0.0000427 + 3 CARBON 6.0 0.0000142 0.0002219 -0.0001977 + 4 CARBON 6.0 0.0002292 -0.0001282 0.0001123 + 5 CARBON 6.0 0.0000046 0.0000931 0.0000103 + 6 CARBON 6.0 0.0001068 -0.0001591 0.0000006 + 7 CARBON 6.0 -0.0000314 0.0002469 -0.0001323 + 8 OXYGEN 8.0 -0.0000122 0.0000221 -0.0000043 + 9 OXYGEN 8.0 -0.0000152 0.0001359 0.0000249 + 10 OXYGEN 8.0 0.0000672 -0.0000128 -0.0000064 + 11 CARBON 6.0 -0.0000418 -0.0000313 -0.0000458 + 12 CARBON 6.0 0.0000812 -0.0002121 -0.0000955 + 13 OXYGEN 8.0 -0.0000084 -0.0000889 0.0001101 + 14 HYDROGEN 1.0 -0.0000063 0.0000396 0.0000335 + 15 HYDROGEN 1.0 0.0000429 -0.0000159 -0.0000739 + 16 HYDROGEN 1.0 0.0000458 0.0000453 0.0000391 + 17 HYDROGEN 1.0 -0.0000038 -0.0000902 0.0000224 + 18 HYDROGEN 1.0 -0.0000710 0.0000329 -0.0000433 + 19 HYDROGEN 1.0 0.0000134 0.0000337 -0.0000546 + 20 HYDROGEN 1.0 0.0000102 -0.0000435 0.0000114 + 21 HYDROGEN 1.0 -0.0000197 0.0000268 0.0000415 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7033620 -0.0000094 + 2 SYM.CRD. 1.0761649 -0.0000104 + 3 SYM.CRD. 0.1336373 -0.0000898 + 4 SYM.CRD. -0.8764850 -0.0000798 + 5 SYM.CRD. 1.4584560 -0.0000124 + 6 SYM.CRD. -2.9213712 0.0000403 + 7 SYM.CRD. 0.8465996 -0.0000215 + 8 SYM.CRD. 0.2402238 -0.0000024 + 9 SYM.CRD. 1.5164413 -0.0000062 + 10 SYM.CRD. 0.8202393 -0.0000370 + 11 SYM.CRD. 0.2648887 -0.0000516 + 12 SYM.CRD. -0.8974458 0.0000408 + 13 SYM.CRD. -3.0879333 -0.0000022 + 14 SYM.CRD. 0.2019658 0.0000017 + 15 SYM.CRD. 1.3288535 0.0000365 + 16 SYM.CRD. 1.6454089 -0.0000950 + 17 SYM.CRD. 0.5096161 0.0000117 + 18 SYM.CRD. -0.6888870 0.0000445 + 19 SYM.CRD. 0.1414233 -0.0000087 + 20 SYM.CRD. -1.6019929 -0.0000155 + 21 SYM.CRD. -1.1466261 -0.0000228 + 22 SYM.CRD. -1.3183117 0.0000552 + 23 SYM.CRD. -1.3499917 -0.0000045 + 24 SYM.CRD. 0.9434910 0.0000132 + 25 SYM.CRD. -0.0851029 -0.0000088 + 26 SYM.CRD. -0.3140953 0.0000088 + 27 SYM.CRD. 2.6126765 -0.0000165 + 28 SYM.CRD. 0.2384989 -0.0000705 + 29 SYM.CRD. -0.7829791 0.0000242 + 30 SYM.CRD. -2.1539182 0.0000559 + 31 SYM.CRD. -0.6110640 0.0000384 + 32 SYM.CRD. -0.6463392 -0.0000702 + 33 SYM.CRD. 0.4946405 -0.0000369 + 34 SYM.CRD. -0.0063933 -0.0000821 + 35 SYM.CRD. -0.6125049 -0.0000012 + 36 SYM.CRD. 0.5601715 -0.0000397 + 37 SYM.CRD. -0.0548565 -0.0000219 + 38 SYM.CRD. 0.2180918 -0.0000374 + 39 SYM.CRD. 0.0082845 0.0000376 + 40 SYM.CRD. 0.1401902 0.0000267 + 41 SYM.CRD. 0.0613137 -0.0001709 + 42 SYM.CRD. -0.4381639 0.0000164 + 43 SYM.CRD. 0.1927402 -0.0002165 + 44 SYM.CRD. -0.0044686 -0.0000541 + 45 SYM.CRD. 0.1725695 0.0001256 + 46 SYM.CRD. 0.1208939 -0.0000865 + 47 SYM.CRD. 0.0439422 0.0000409 + 48 SYM.CRD. 1.0104300 0.0001291 + 49 SYM.CRD. -0.1202177 -0.0000256 + 50 SYM.CRD. -0.3546858 -0.0000017 + 51 SYM.CRD. -0.6293419 0.0000406 + 52 SYM.CRD. 0.4261557 0.0000569 + 53 SYM.CRD. 0.5100265 0.0000244 + 54 SYM.CRD. -0.2217045 -0.0000578 + 55 SYM.CRD. 0.5537811 0.0000755 + 56 SYM.CRD. 0.3534551 0.0000318 + 57 SYM.CRD. 0.2731817 0.0000498 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002921 RMS GRADIENT = 0.0001005 + + NSERCH: 28 E= -648.1465120391 GRAD. MAX= 0.0002921 R.M.S.= 0.0001005 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000015204 + PREDICTED ENERGY CHANGE WAS -0.0000010834 RATIO= 1.403 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006070 + RADIUS OF STEP TAKEN= 0.00607 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000435 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890198074 -0.1907152396 0.3222079944 + CARBON 6.0 0.8067207712 2.0778825924 -0.6619161911 + CARBON 6.0 2.8382280320 0.9379334211 -0.0011596549 + CARBON 6.0 2.1938876626 2.0767830955 -0.5015861272 + CARBON 6.0 -3.6424459372 0.9547324478 -0.0851524615 + CARBON 6.0 0.6891895895 -0.2186075543 0.1553149830 + CARBON 6.0 0.0598801332 0.9445969082 -0.3339745365 + OXYGEN 8.0 0.6073111153 -2.4645417560 1.0127159886 + OXYGEN 8.0 -1.9197757562 1.0812230914 1.6469772334 + OXYGEN 8.0 -1.3195913349 -1.5655212628 0.2074130303 + CARBON 6.0 0.0265280814 -1.4934945353 0.5061264790 + CARBON 6.0 -2.2531968259 1.0202687663 0.4695839344 + OXYGEN 8.0 -1.3243054862 1.0258045811 -0.5868741051 + HYDROGEN 1.0 -1.6566923850 -2.4433652371 0.4908201626 + HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186760 + HYDROGEN 1.0 0.2827642141 2.9478146969 -1.0397597844 + HYDROGEN 1.0 3.9143544413 0.9303843410 0.1331693262 + HYDROGEN 1.0 2.7656621555 2.9619425157 -0.7606627574 + HYDROGEN 1.0 -3.7550546370 0.0326546050 -0.6640344673 + HYDROGEN 1.0 -4.3648348560 0.9759497819 0.7311284015 + HYDROGEN 1.0 -3.8218066649 1.7946355028 -0.7641238560 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480311 1.0837715 + 2 STRETCH 1 6 2.6645511 1.4100198 + 3 STRETCH 1 3 2.6318988 1.3927410 + 4 STRETCH 2 7 2.6386240 1.3962998 + 5 STRETCH 2 4 2.6388174 1.3964021 + 6 STRETCH 2 16 2.0476104 1.0835489 + 7 STRETCH 3 4 2.6473569 1.4009210 + 8 STRETCH 3 17 2.0494157 1.0845042 + 9 STRETCH 4 18 2.0506392 1.0851516 + 10 STRETCH 5 20 2.0602437 1.0902341 + 11 STRETCH 5 12 2.8295708 1.4973445 + 12 STRETCH 5 21 2.0688915 1.0948103 + 13 STRETCH 5 19 2.0683762 1.0945376 + 14 STRETCH 6 11 2.7949589 1.4790287 + 15 STRETCH 6 7 2.6647678 1.4101345 + 16 STRETCH 7 13 2.6634565 1.4094406 + 17 STRETCH 8 11 2.3427074 1.2397075 + 18 STRETCH 9 12 2.3153115 1.2252102 + 19 STRETCH 10 14 1.8559445 0.9821236 + 20 STRETCH 10 11 2.6092285 1.3807444 + 21 STRETCH 12 13 2.6583907 1.4067599 + 22 BEND 1 3 17 2.0936829 119.9591919 + 23 BEND 1 3 4 2.0878252 119.6235722 + 24 BEND 1 6 11 2.0194772 115.7075193 + 25 BEND 1 6 7 2.0575997 117.8917790 + 26 BEND 2 7 13 2.0223688 115.8731946 + 27 BEND 2 4 3 2.0927247 119.9042906 + 28 BEND 2 7 6 2.1086594 120.8172865 + 29 BEND 2 4 18 2.0890552 119.6940436 + 30 BEND 3 1 6 2.1206936 121.5067906 + 31 BEND 3 1 15 2.1126602 121.0465130 + 32 BEND 3 4 18 2.1013890 120.4007206 + 33 BEND 4 3 17 2.1016750 120.4171082 + 34 BEND 4 2 16 2.1188509 121.4012136 + 35 BEND 4 2 7 2.0987057 120.2469781 + 36 BEND 5 12 13 1.9119598 109.5472260 + 37 BEND 5 12 9 2.2277239 127.6391763 + 38 BEND 6 11 8 2.1678408 124.2081278 + 39 BEND 6 7 13 2.1508477 123.2344939 + 40 BEND 6 1 15 2.0498075 117.4453196 + 41 BEND 6 11 10 2.0157916 115.4963501 + 42 BEND 7 13 12 2.1100500 120.8969570 + 43 BEND 7 6 11 2.2060554 126.3976666 + 44 BEND 7 2 16 2.0656287 118.3518046 + 45 BEND 8 11 10 2.0993452 120.2836213 + 46 BEND 9 12 13 2.1433621 122.8056031 + 47 BEND 11 10 14 1.8952879 108.5919976 + 48 BEND 12 5 19 1.9052655 109.1636705 + 49 BEND 12 5 21 1.9264307 110.3763494 + 50 BEND 12 5 20 1.9140236 109.6654739 + 51 BEND 19 5 21 1.8769947 107.5438731 + 52 BEND 19 5 20 1.9221940 110.1336039 + 53 BEND 20 5 21 1.9186210 109.9288867 + 54 TORSION 1 6 7 13 3.1022255 177.7444299 + 55 TORSION 1 3 4 18 -3.1381025 -179.8000296 + 56 TORSION 1 6 7 2 0.0179055 1.0259119 + 57 TORSION 1 3 4 2 0.0096813 0.5546972 + 58 TORSION 1 6 11 10 -3.0254719 -173.3467722 + 59 TORSION 1 6 11 8 0.0941990 5.3972074 + 60 TORSION 2 7 6 11 -3.1121034 -178.3103930 + 61 TORSION 2 4 3 17 -3.1341813 -179.5753613 + 62 TORSION 2 7 13 12 -1.9820892 -113.5653459 + 63 TORSION 3 1 6 7 -0.0159989 -0.9166666 + 64 TORSION 3 4 2 16 3.1334587 179.5339574 + 65 TORSION 3 4 2 7 -0.0077364 -0.4432625 + 66 TORSION 3 1 6 11 3.1152457 178.4904302 + 67 TORSION 4 2 7 13 -3.0947097 -177.3138041 + 68 TORSION 4 3 1 15 3.1363630 179.7003655 + 69 TORSION 4 2 7 6 -0.0063547 -0.3641003 + 70 TORSION 4 3 1 6 0.0024119 0.1381936 + 71 TORSION 5 12 13 7 -3.0269721 -173.4327289 + 72 TORSION 6 11 10 14 -3.1291067 -179.2846104 + 73 TORSION 6 7 13 12 1.2141664 69.5666124 + 74 TORSION 6 7 2 16 3.1356235 179.6579936 + 75 TORSION 6 1 3 17 -3.1369213 -179.7323512 + 76 TORSION 7 6 11 10 0.1047580 6.0021935 + 77 TORSION 7 6 11 8 -3.0587563 -175.2538269 + 78 TORSION 7 2 4 18 3.1400034 179.9089424 + 79 TORSION 7 6 1 15 3.1329710 179.5060142 + 80 TORSION 7 13 12 9 0.1313233 7.5242718 + 81 TORSION 8 11 10 14 0.0334799 1.9182562 + 82 TORSION 9 12 5 19 -2.1000959 -120.3266324 + 83 TORSION 9 12 5 21 2.1235661 121.6713751 + 84 TORSION 9 12 5 20 0.0072471 0.4152270 + 85 TORSION 11 6 1 15 -0.0189698 -1.0868890 + 86 TORSION 11 6 7 13 -0.0277835 -1.5918750 + 87 TORSION 13 12 5 19 1.0592256 60.6891588 + 88 TORSION 13 12 5 21 -1.0002977 -57.3128337 + 89 TORSION 13 12 5 20 -3.1166167 -178.5689818 + 90 TORSION 13 7 2 16 0.0472686 2.7082898 + 91 TORSION 15 1 3 17 -0.0029702 -0.1701793 + 92 TORSION 16 2 4 18 -0.0019868 -0.1138377 + 93 TORSION 17 3 4 18 0.0012202 0.0699119 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855569 * 1.3927410 * 2.4147842 * 5.8589839 + 2 CARB 2.7855569 * 0.0000000 2.4213849 * 1.3964021 * 4.6248467 + 3 CARB 1.3927410 * 2.4213849 * 0.0000000 1.4009210 * 6.4812400 + 4 CARB 2.4147842 * 1.3964021 * 1.4009210 * 0.0000000 5.9577852 + 5 CARB 5.8589839 4.6248467 6.4812400 5.9577852 0.0000000 + 6 CARB 1.4100198 * 2.4403990 * 2.4454933 * 2.8221364 * 4.4941760 + 7 CARB 2.4159712 * 1.3962998 * 2.7982186 * 2.4215547 * 3.7106918 + 8 OXYG 2.8004551 * 4.8453871 4.1930623 5.0432100 5.5639182 + 9 OXYG 4.4094538 3.7091916 5.0374088 4.7465452 2.4461941 * + 10 OXYG 3.6772135 4.3071253 4.8578030 5.1101463 3.4399022 + 11 CARB 2.4464121 * 3.8376762 3.7516447 4.2964886 4.4502580 + 12 CARB 4.5103267 3.4295678 5.1138034 4.6728957 1.4973445 * + 13 OXYG 3.7359256 2.3777663 * 4.2044581 3.6728072 2.3728782 * + 14 HYDR 4.3741538 5.2762570 5.6461964 6.0202639 3.9776915 + 15 HYDR 1.0837715 * 3.8690895 2.1612955 * 3.4056193 6.5812385 + 16 HYDR 3.8688352 1.0835489 * 3.4130204 2.1681143 * 4.5045451 + 17 HYDR 2.1504526 * 3.4068021 1.0845042 * 2.1626721 * 7.5599927 + 18 HYDR 3.4014269 2.1514563 * 2.1630357 * 1.0851516 * 6.7490041 + 19 HYDR 5.9309168 4.9992756 6.6880722 6.2924371 1.0945376 * + 20 HYDR 6.5711919 5.4680725 7.2402905 6.7637460 1.0902341 * + 21 HYDR 6.3292657 4.6383124 6.7581148 6.0280272 1.0948103 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100198 * 2.4159712 * 2.8004551 * 4.4094538 3.6772135 + 2 CARB 2.4403990 * 1.3962998 * 4.8453871 3.7091916 4.3071253 + 3 CARB 2.4454933 * 2.7982186 * 4.1930623 5.0374088 4.8578030 + 4 CARB 2.8221364 * 2.4215547 * 5.0432100 4.7465452 5.1101463 + 5 CARB 4.4941760 3.7106918 5.5639182 2.4461941 * 3.4399022 + 6 CARB 0.0000000 1.4101345 * 2.4054232 * 3.2743421 2.4191097 * + 7 CARB 1.4101345 * 0.0000000 3.7061412 2.8039034 * 2.9149160 * + 8 OXYG 2.4054232 * 3.7061412 0.0000000 4.4001027 2.2736983 * + 9 OXYG 3.2743421 2.8039034 * 4.4001027 0.0000000 3.0721039 + 10 OXYG 2.4191097 * 2.9149160 * 2.2736983 * 3.0721039 0.0000000 + 11 CARB 1.4790287 * 2.5789866 * 1.2397075 * 3.4232747 1.3807444 * + 12 CARB 3.2079927 2.4498485 * 4.5410794 1.2252102 * 2.7616413 * + 13 OXYG 2.4806388 * 1.4094406 * 4.2979470 2.3125198 * 2.7103291 * + 14 HYDR 3.2504265 3.8865402 2.3234749 * 3.7186873 0.9821236 * + 15 HYDR 2.1380741 * 3.3876935 2.4133348 * 5.0681927 3.9449912 + 16 HYDR 3.4087557 2.1355776 * 5.7975503 3.9438436 4.9490590 + 17 HYDR 3.4237934 3.8827049 4.8203383 6.0292157 5.7990728 + 18 HYDR 3.9072564 3.4019116 6.1032846 5.5934930 6.1744955 + 19 HYDR 4.5261212 3.9362807 5.2988411 3.1318556 3.0405704 + 20 HYDR 5.2251020 4.5512119 6.0529752 2.6130778 * 4.0008575 + 21 HYDR 5.0246993 3.9968846 6.3964705 3.1527904 4.3006533 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464121 * 4.5103267 3.7359256 4.3741538 1.0837715 * + 2 CARB 3.8376762 3.4295678 2.3777663 * 5.2762570 3.8690895 + 3 CARB 3.7516447 5.1138034 4.2044581 5.6461964 2.1612955 * + 4 CARB 4.2964886 4.6728957 3.6728072 6.0202639 3.4056193 + 5 CARB 4.4502580 1.4973445 * 2.3728782 * 3.9776915 6.5812385 + 6 CARB 1.4790287 * 3.2079927 2.4806388 * 3.2504265 2.1380741 * + 7 CARB 2.5789866 * 2.4498485 * 1.4094406 * 3.8865402 3.3876935 + 8 OXYG 1.2397075 * 4.5410794 4.2979470 2.3234749 * 2.4133348 * + 9 OXYG 3.4232747 1.2252102 * 2.3125198 * 3.7186873 5.0681927 + 10 OXYG 1.3807444 * 2.7616413 * 2.7103291 * 0.9821236 * 3.9449912 + 11 CARB 0.0000000 3.3937423 3.0604362 1.9328010 * 2.5780034 * + 12 CARB 3.3937423 0.0000000 1.4067599 * 3.5146876 5.2629675 + 13 OXYG 3.0604362 1.4067599 * 0.0000000 3.6478823 4.6099740 + 14 HYDR 1.9328010 * 3.5146876 3.6478823 0.0000000 4.4390768 + 15 HYDR 2.5780034 * 5.2629675 4.6099740 4.4390768 0.0000000 + 16 HYDR 4.7096336 3.5248617 2.5459578 * 5.9303447 4.9521711 + 17 HYDR 4.5966814 6.1773734 5.2887735 6.5227803 2.4932876 * + 18 HYDR 5.3813130 5.5201947 4.5284289 7.0951238 4.3101064 + 19 HYDR 4.2424964 2.1250998 * 2.6269454 * 3.4449220 6.5621625 + 20 HYDR 5.0430992 2.1282351 * 3.3142774 4.3684664 7.2293035 + 21 HYDR 5.2187178 2.1406110 * 2.6191660 * 4.9217126 7.1582363 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688352 2.1504526 * 3.4014269 5.9309168 6.5711919 + 2 CARB 1.0835489 * 3.4068021 2.1514563 * 4.9992756 5.4680725 + 3 CARB 3.4130204 1.0845042 * 2.1630357 * 6.6880722 7.2402905 + 4 CARB 2.1681143 * 2.1626721 * 1.0851516 * 6.2924371 6.7637460 + 5 CARB 4.5045451 7.5599927 6.7490041 1.0945376 * 1.0902341 * + 6 CARB 3.4087557 3.4237934 3.9072564 4.5261212 5.2251020 + 7 CARB 2.1355776 * 3.8827049 3.4019116 3.9362807 4.5512119 + 8 OXYG 5.7975503 4.8203383 6.1032846 5.2988411 6.0529752 + 9 OXYG 3.9438436 6.0292157 5.5934930 3.1318556 2.6130778 * + 10 OXYG 4.9490590 5.7990728 6.1744955 3.0405704 4.0008575 + 11 CARB 4.7096336 4.5966814 5.3813130 4.2424964 5.0430992 + 12 CARB 3.5248617 6.1773734 5.5201947 2.1250998 * 2.1282351 * + 13 OXYG 2.5459578 * 5.2887735 4.5284289 2.6269454 * 3.3142774 + 14 HYDR 5.9303447 6.5227803 7.0951238 3.4449220 4.3684664 + 15 HYDR 4.9521711 2.4932876 * 4.3101064 6.5621625 7.2293035 + 16 HYDR 0.0000000 4.3167390 2.4985750 * 4.9943277 5.3501844 + 17 HYDR 4.3167390 0.0000000 2.4991315 * 7.7628144 8.3008799 + 18 HYDR 2.4985750 * 2.4991315 * 0.0000000 7.1491127 7.5507348 + 19 HYDR 4.9943277 7.7628144 7.1491127 0.0000000 1.7911218 * + 20 HYDR 5.3501844 8.3008799 7.5507348 1.7911218 * 0.0000000 + 21 HYDR 4.2723880 7.8358314 6.6900944 1.7660834 * 1.7891074 * + + 21 HYDR + + 1 CARB 6.3292657 + 2 CARB 4.6383124 + 3 CARB 6.7581148 + 4 CARB 6.0280272 + 5 CARB 1.0948103 * + 6 CARB 5.0246993 + 7 CARB 3.9968846 + 8 OXYG 6.3964705 + 9 OXYG 3.1527904 + 10 OXYG 4.3006533 + 11 CARB 5.2187178 + 12 CARB 2.1406110 * + 13 OXYG 2.6191660 * + 14 HYDR 4.9217126 + 15 HYDR 7.1582363 + 16 HYDR 4.2723880 + 17 HYDR 7.8358314 + 18 HYDR 6.6900944 + 19 HYDR 1.7660834 * + 20 HYDR 1.7891074 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5155.2 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5155.5 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5155.2 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5155.5 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448160120 -648.1448160120 0.004196509 0.001237723 0.000000000 1.000000000 25810192 595157 + 2 1 0 -648.1448488451 -0.0000328331 0.002121351 0.000799341 0.000000000 1.000000000 23827471 728607 + 3 2 0 -648.1448442598 0.0000045853 0.001221997 0.001289094 0.000000000 1.000000000 22502930 768486 + 4 3 0 -648.1448533570 -0.0000090972 0.000305728 0.000140653 0.000000000 1.000000000 21920891 784607 + 5 4 0 -648.1448536307 -0.0000002737 0.000050850 0.000029903 0.000000000 1.000000000 19989637 833602 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464792443 -0.0016256136 0.004306126 0.001228160 25810130 595173 + 7 6 0 -648.1465086480 -0.0000294037 0.002029766 0.000751714 23808752 729447 + 8 7 0 -648.1465045773 0.0000040707 0.001164729 0.001215066 22447700 769880 + 9 8 0 -648.1465127403 -0.0000081630 0.000299031 0.000139834 21839083 786618 + 10 9 0 -648.1465130068 -0.0000002666 0.000050551 0.000030763 20025461 832877 + 11 10 0 -648.1465130200 -0.0000000132 0.000031775 0.000022988 18697100 862723 + 12 11 0 -648.1465130235 -0.0000000035 0.000010288 0.000010748 17334094 894092 + 13 12 0 -648.1465130240 -0.0000000006 0.000003199 0.000003175 15802062 926344 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465130240 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220636746 + TOTAL ELECTRON NUMBER = 94.0001762246 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.78 TOTAL CPU TIME = 5297.0 ( 88.3 MIN) + TOTAL WALL CLOCK TIME= 5297.3 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5297.2 ( 88.3 MIN) + TOTAL WALL CLOCK TIME= 5297.5 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 5331.0 ( 88.8 MIN) + TOTAL WALL CLOCK TIME= 5331.3 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.29 TOTAL CPU TIME = 5334.3 ( 88.9 MIN) + TOTAL WALL CLOCK TIME= 5334.6 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 29 ENERGY= -648.1465130 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000451 0.0000624 0.0001874 + 2 CARBON 6.0 -0.0000604 -0.0000754 -0.0000677 + 3 CARBON 6.0 -0.0000156 0.0001376 -0.0001183 + 4 CARBON 6.0 0.0001476 -0.0001015 0.0000789 + 5 CARBON 6.0 0.0000422 0.0000688 -0.0000227 + 6 CARBON 6.0 0.0000488 -0.0001012 0.0000252 + 7 CARBON 6.0 -0.0000832 0.0001308 -0.0000618 + 8 OXYGEN 8.0 -0.0000198 0.0000185 0.0000673 + 9 OXYGEN 8.0 -0.0000030 0.0000783 0.0000203 + 10 OXYGEN 8.0 0.0000240 0.0000125 0.0000082 + 11 CARBON 6.0 0.0000216 -0.0000468 -0.0001786 + 12 CARBON 6.0 0.0000091 -0.0000474 -0.0000446 + 13 OXYGEN 8.0 0.0000345 -0.0000958 0.0000641 + 14 HYDROGEN 1.0 -0.0000139 0.0000133 0.0000443 + 15 HYDROGEN 1.0 -0.0000114 -0.0000316 -0.0000435 + 16 HYDROGEN 1.0 0.0000109 0.0000260 0.0000371 + 17 HYDROGEN 1.0 -0.0000008 -0.0000648 0.0000075 + 18 HYDROGEN 1.0 -0.0000614 0.0000319 -0.0000295 + 19 HYDROGEN 1.0 0.0000054 0.0000182 -0.0000313 + 20 HYDROGEN 1.0 0.0000000 -0.0000684 0.0000052 + 21 HYDROGEN 1.0 -0.0000295 0.0000345 0.0000526 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7028094 -0.0000067 + 2 SYM.CRD. 1.0763428 0.0000103 + 3 SYM.CRD. 0.1342860 -0.0000520 + 4 SYM.CRD. -0.8762118 -0.0000846 + 5 SYM.CRD. 1.4581638 -0.0000175 + 6 SYM.CRD. -2.9216259 0.0000048 + 7 SYM.CRD. 0.8464286 -0.0000229 + 8 SYM.CRD. 0.2396766 -0.0000522 + 9 SYM.CRD. 1.5163288 -0.0000091 + 10 SYM.CRD. 0.8202989 -0.0000255 + 11 SYM.CRD. 0.2650735 -0.0000096 + 12 SYM.CRD. -0.8973261 0.0000044 + 13 SYM.CRD. -3.0879532 -0.0000439 + 14 SYM.CRD. 0.2019059 -0.0000202 + 15 SYM.CRD. 1.3286350 0.0000158 + 16 SYM.CRD. 1.6457174 -0.0000649 + 17 SYM.CRD. 0.5107473 0.0000278 + 18 SYM.CRD. -0.6898285 0.0000137 + 19 SYM.CRD. 0.1410859 -0.0000429 + 20 SYM.CRD. -1.6022635 -0.0000142 + 21 SYM.CRD. -1.1466149 -0.0000129 + 22 SYM.CRD. -1.3181061 0.0000666 + 23 SYM.CRD. -1.3501692 -0.0000160 + 24 SYM.CRD. 0.9432405 0.0000026 + 25 SYM.CRD. -0.0849828 0.0000082 + 26 SYM.CRD. -0.3142853 -0.0000110 + 27 SYM.CRD. 2.6122157 -0.0000308 + 28 SYM.CRD. 0.2391064 -0.0000689 + 29 SYM.CRD. -0.7826126 -0.0000358 + 30 SYM.CRD. -2.1534831 0.0000620 + 31 SYM.CRD. -0.6116452 0.0000492 + 32 SYM.CRD. -0.6457147 -0.0000521 + 33 SYM.CRD. 0.4949509 -0.0000243 + 34 SYM.CRD. -0.0060931 -0.0000725 + 35 SYM.CRD. -0.6116398 0.0000091 + 36 SYM.CRD. 0.5609102 -0.0000018 + 37 SYM.CRD. -0.0545285 -0.0000111 + 38 SYM.CRD. 0.2182103 -0.0000326 + 39 SYM.CRD. 0.0084625 0.0000091 + 40 SYM.CRD. 0.1399811 0.0000009 + 41 SYM.CRD. 0.0617465 -0.0001009 + 42 SYM.CRD. -0.4377818 0.0000404 + 43 SYM.CRD. 0.1934043 -0.0000805 + 44 SYM.CRD. -0.0044630 -0.0000146 + 45 SYM.CRD. 0.1721979 0.0000388 + 46 SYM.CRD. 0.1207961 -0.0000970 + 47 SYM.CRD. 0.0438692 0.0000306 + 48 SYM.CRD. 1.0097800 0.0001028 + 49 SYM.CRD. -0.1203787 -0.0000268 + 50 SYM.CRD. -0.3545900 0.0000193 + 51 SYM.CRD. -0.6292028 0.0000753 + 52 SYM.CRD. 0.4258422 0.0000432 + 53 SYM.CRD. 0.5097789 -0.0000199 + 54 SYM.CRD. -0.2210782 -0.0000081 + 55 SYM.CRD. 0.5528437 0.0000317 + 56 SYM.CRD. 0.3531979 0.0000387 + 57 SYM.CRD. 0.2729725 0.0000263 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001894 RMS GRADIENT = 0.0000653 + + NSERCH: 29 E= -648.1465130240 GRAD. MAX= 0.0001894 R.M.S.= 0.0000653 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000009849 + PREDICTED ENERGY CHANGE WAS -0.0000007174 RATIO= 1.373 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004656 + RADIUS OF STEP TAKEN= 0.00466 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000203 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0891603180 -0.1911188269 0.3214233057 + CARBON 6.0 0.8070317513 2.0781898227 -0.6615944048 + CARBON 6.0 2.8383678427 0.9375132135 -0.0014484486 + CARBON 6.0 2.1940733192 2.0767804751 -0.5014238391 + CARBON 6.0 -3.6423396512 0.9532207258 -0.0851444871 + CARBON 6.0 0.6891445435 -0.2185236953 0.1550010032 + CARBON 6.0 0.0600091559 0.9448163590 -0.3337909436 + OXYGEN 8.0 0.6068177402 -2.4640474187 1.0134966418 + OXYGEN 8.0 -1.9198211149 1.0813937445 1.6471168321 + OXYGEN 8.0 -1.3197503962 -1.5654379762 0.2067977776 + CARBON 6.0 0.0262991776 -1.4932396946 0.5061291467 + CARBON 6.0 -2.2532412069 1.0204357337 0.4697548894 + OXYGEN 8.0 -1.3241989175 1.0264485664 -0.5867434613 + HYDROGEN 1.0 -1.6568756449 -2.4431671261 0.4905166736 + HYDROGEN 1.0 2.5639767931 -1.0863718080 0.7056392073 + HYDROGEN 1.0 0.2828486023 2.9481074144 -1.0391542751 + HYDROGEN 1.0 3.9145416086 0.9302577589 0.1325214484 + HYDROGEN 1.0 2.7663875860 2.9617504182 -0.7599550927 + HYDROGEN 1.0 -3.7538536322 0.0303650793 -0.6630027850 + HYDROGEN 1.0 -4.3649559385 0.9745260431 0.7309362743 + HYDROGEN 1.0 -3.8223606701 1.7922146874 -0.7650514865 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480223 1.0837668 + 2 STRETCH 1 6 2.6647760 1.4101389 + 3 STRETCH 1 3 2.6316552 1.3926121 + 4 STRETCH 2 7 2.6388812 1.3964359 + 5 STRETCH 2 4 2.6385481 1.3962596 + 6 STRETCH 2 16 2.0476086 1.0835479 + 7 STRETCH 3 4 2.6476543 1.4010784 + 8 STRETCH 3 17 2.0494168 1.0845047 + 9 STRETCH 4 18 2.0506390 1.0851515 + 10 STRETCH 5 20 2.0602486 1.0902367 + 11 STRETCH 5 12 2.8295614 1.4973395 + 12 STRETCH 5 21 2.0688763 1.0948022 + 13 STRETCH 5 19 2.0683810 1.0945401 + 14 STRETCH 6 11 2.7949781 1.4790388 + 15 STRETCH 6 7 2.6645063 1.4099961 + 16 STRETCH 7 13 2.6635624 1.4094966 + 17 STRETCH 8 11 2.3427201 1.2397142 + 18 STRETCH 9 12 2.3152544 1.2251800 + 19 STRETCH 10 14 1.8559364 0.9821193 + 20 STRETCH 10 11 2.6093697 1.3808191 + 21 STRETCH 12 13 2.6586400 1.4068918 + 22 BEND 1 3 17 2.0941554 119.9862657 + 23 BEND 1 3 4 2.0878690 119.6260821 + 24 BEND 1 6 11 2.0193623 115.7009367 + 25 BEND 1 6 7 2.0576771 117.8962135 + 26 BEND 2 7 13 2.0221881 115.8628437 + 27 BEND 2 4 3 2.0927524 119.9058801 + 28 BEND 2 7 6 2.1086838 120.8186840 + 29 BEND 2 4 18 2.0895174 119.7205302 + 30 BEND 3 1 6 2.1205923 121.5009912 + 31 BEND 3 1 15 2.1129292 121.0619252 + 32 BEND 3 4 18 2.1008982 120.3725994 + 33 BEND 4 3 17 2.1011583 120.3875044 + 34 BEND 4 2 16 2.1192332 121.4231172 + 35 BEND 4 2 7 2.0986383 120.2431157 + 36 BEND 5 12 13 1.9118856 109.5429775 + 37 BEND 5 12 9 2.2279007 127.6493064 + 38 BEND 6 11 8 2.1678527 124.2088126 + 39 BEND 6 7 13 2.1509931 123.2428245 + 40 BEND 6 1 15 2.0496451 117.4360129 + 41 BEND 6 11 10 2.0158146 115.4976688 + 42 BEND 7 13 12 2.1100420 120.8964990 + 43 BEND 7 6 11 2.2060952 126.3999470 + 44 BEND 7 2 16 2.0653138 118.3337636 + 45 BEND 8 11 10 2.0993105 120.2816325 + 46 BEND 9 12 13 2.1432733 122.8005129 + 47 BEND 11 10 14 1.8951801 108.5858196 + 48 BEND 12 5 19 1.9050002 109.1484736 + 49 BEND 12 5 21 1.9265461 110.3829590 + 50 BEND 12 5 20 1.9141173 109.6708406 + 51 BEND 19 5 21 1.8770763 107.5485510 + 52 BEND 19 5 20 1.9221137 110.1290003 + 53 BEND 20 5 21 1.9186720 109.9318094 + 54 TORSION 1 6 7 13 3.1017580 177.7176440 + 55 TORSION 1 3 4 18 -3.1381259 -179.8013718 + 56 TORSION 1 6 7 2 0.0176810 1.0130443 + 57 TORSION 1 3 4 2 0.0098023 0.5616287 + 58 TORSION 1 6 11 10 -3.0244687 -173.2892897 + 59 TORSION 1 6 11 8 0.0952154 5.4554404 + 60 TORSION 2 7 6 11 -3.1125825 -178.3378410 + 61 TORSION 2 4 3 17 -3.1342318 -179.5782517 + 62 TORSION 2 7 13 12 -1.9825235 -113.5902289 + 63 TORSION 3 1 6 7 -0.0155009 -0.8881346 + 64 TORSION 3 4 2 16 3.1336180 179.5430871 + 65 TORSION 3 4 2 7 -0.0075912 -0.4349417 + 66 TORSION 3 1 6 11 3.1159719 178.5320364 + 67 TORSION 4 2 7 13 -3.0945832 -177.3065558 + 68 TORSION 4 3 1 15 3.1368143 179.7262178 + 69 TORSION 4 2 7 6 -0.0064442 -0.3692272 + 70 TORSION 4 3 1 6 0.0019609 0.1123500 + 71 TORSION 5 12 13 7 -3.0253502 -173.3397973 + 72 TORSION 6 11 10 14 -3.1291099 -179.2847904 + 73 TORSION 6 7 13 12 1.2139584 69.5546906 + 74 TORSION 6 7 2 16 3.1355202 179.6520736 + 75 TORSION 6 1 3 17 -3.1372003 -179.7483383 + 76 TORSION 7 6 11 10 0.1060120 6.0740395 + 77 TORSION 7 6 11 8 -3.0574893 -175.1812304 + 78 TORSION 7 2 4 18 3.1402955 179.9256769 + 79 TORSION 7 6 1 15 3.1325963 179.4845470 + 80 TORSION 7 13 12 9 0.1320953 7.5685058 + 81 TORSION 8 11 10 14 0.0334636 1.9173232 + 82 TORSION 9 12 5 19 -2.0985323 -120.2370420 + 83 TORSION 9 12 5 21 2.1251226 121.7605558 + 84 TORSION 9 12 5 20 0.0086047 0.4930151 + 85 TORSION 11 6 1 15 -0.0191163 -1.0952820 + 86 TORSION 11 6 7 13 -0.0285054 -1.6332413 + 87 TORSION 13 12 5 19 1.0598904 60.7272461 + 88 TORSION 13 12 5 21 -0.9996401 -57.2751561 + 89 TORSION 13 12 5 20 -3.1161579 -178.5426968 + 90 TORSION 13 7 2 16 0.0473812 2.7147450 + 91 TORSION 15 1 3 17 -0.0023470 -0.1344705 + 92 TORSION 16 2 4 18 -0.0016807 -0.0962942 + 93 TORSION 17 3 4 18 0.0010253 0.0587478 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856667 * 1.3926121 * 2.4148398 * 5.8587458 + 2 CARB 2.7856667 * 0.0000000 2.4214174 * 1.3962596 * 4.6254466 + 3 CARB 1.3926121 * 2.4214174 * 0.0000000 1.4010784 * 6.4812670 + 4 CARB 2.4148398 * 1.3962596 * 1.4010784 * 0.0000000 5.9581366 + 5 CARB 5.8587458 4.6254466 6.4812670 5.9581366 0.0000000 + 6 CARB 1.4101389 * 2.4404136 * 2.4454158 * 2.8220782 * 4.4935966 + 7 CARB 2.4160109 * 1.3964359 * 2.7981747 * 2.4215023 * 3.7106984 + 8 OXYG 2.8004481 * 4.8454035 4.1929159 5.0431619 5.5623801 + 9 OXYG 4.4100662 3.7093768 5.0377407 4.7466988 2.4462681 * + 10 OXYG 3.6773040 4.3073578 4.8577853 5.1102143 3.4385015 + 11 CARB 2.4464323 * 3.8377377 3.7515230 4.2964464 4.4490093 + 12 CARB 4.5106893 3.4298784 5.1140387 4.6730781 1.4973395 * + 13 OXYG 3.7360753 2.3777945 * 4.2044550 3.6726987 2.3729181 * + 14 HYDR 4.3741399 5.2764447 5.6460821 6.0202724 3.9760412 + 15 HYDR 1.0837668 * 3.8691903 2.1613362 * 3.4057836 6.5805502 + 16 HYDR 3.8689372 1.0835479 * 3.4132098 2.1682123 * 4.5051982 + 17 HYDR 2.1506246 * 3.4066091 1.0845047 * 2.1625014 * 7.5600503 + 18 HYDR 3.4012645 2.1516109 * 2.1628800 * 1.0851515 * 6.7499145 + 19 HYDR 5.9294993 4.9995263 6.6871486 6.2921982 1.0945401 * + 20 HYDR 6.5713047 5.4686993 7.2405546 6.7642103 1.0902367 * + 21 HYDR 6.3293064 4.6393706 6.7586174 6.0289265 1.0948022 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101389 * 2.4160109 * 2.8004481 * 4.4100662 3.6773040 + 2 CARB 2.4404136 * 1.3964359 * 4.8454035 3.7093768 4.3073578 + 3 CARB 2.4454158 * 2.7981747 * 4.1929159 5.0377407 4.8577853 + 4 CARB 2.8220782 * 2.4215023 * 5.0431619 4.7466988 5.1102143 + 5 CARB 4.4935966 3.7106984 5.5623801 2.4462681 * 3.4385015 + 6 CARB 0.0000000 1.4099961 * 2.4054458 * 3.2745835 2.4191982 * + 7 CARB 1.4099961 * 0.0000000 3.7060135 2.8039930 * 2.9150213 * + 8 OXYG 2.4054458 * 3.7060135 0.0000000 4.3994922 2.2737473 * + 9 OXYG 3.2745835 2.8039930 * 4.3994922 0.0000000 3.0725107 + 10 OXYG 2.4191982 * 2.9150213 * 2.2737473 * 3.0725107 0.0000000 + 11 CARB 1.4790388 * 2.5788989 * 1.2397142 * 3.4231527 1.3808191 * + 12 CARB 3.2080718 2.4500064 * 4.5406184 1.2251800 * 2.7617557 * + 13 OXYG 2.4806638 * 1.4094966 * 4.2980409 2.3125563 * 2.7106463 * + 14 HYDR 3.2504492 3.8865934 2.3234138 * 3.7187893 0.9821193 * + 15 HYDR 2.1380736 * 3.3876237 2.4131386 * 5.0685334 3.9448300 + 16 HYDR 3.4086120 2.1355023 * 5.7973918 3.9436565 4.9490213 + 17 HYDR 3.4239437 3.8826640 4.8206288 6.0296459 5.7992954 + 18 HYDR 3.9072019 3.4020763 6.1031267 5.5937723 6.1746716 + 19 HYDR 4.5245230 3.9357529 5.2960550 3.1312919 3.0377622 + 20 HYDR 5.2248446 4.5513561 6.0516247 2.6133296 * 3.9999269 + 21 HYDR 5.0242656 3.9971071 6.3950467 3.1533283 4.2989976 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464323 * 4.5106893 3.7360753 4.3741399 1.0837668 * + 2 CARB 3.8377377 3.4298784 2.3777945 * 5.2764447 3.8691903 + 3 CARB 3.7515230 5.1140387 4.2044550 5.6460821 2.1613362 * + 4 CARB 4.2964464 4.6730781 3.6726987 6.0202724 3.4057836 + 5 CARB 4.4490093 1.4973395 * 2.3729181 * 3.9760412 6.5805502 + 6 CARB 1.4790388 * 3.2080718 2.4806638 * 3.2504492 2.1380736 * + 7 CARB 2.5788989 * 2.4500064 * 1.4094966 * 3.8865934 3.3876237 + 8 OXYG 1.2397142 * 4.5406184 4.2980409 2.3234138 * 2.4131386 * + 9 OXYG 3.4231527 1.2251800 * 2.3125563 * 3.7187893 5.0685334 + 10 OXYG 1.3808191 * 2.7617557 * 2.7106463 * 0.9821193 * 3.9448300 + 11 CARB 0.0000000 3.3935515 3.0605628 1.9327916 * 2.5778195 * + 12 CARB 3.3935515 0.0000000 1.4068918 * 3.5146305 5.2630665 + 13 OXYG 3.0605628 1.4068918 * 0.0000000 3.6482045 4.6100079 + 14 HYDR 1.9327916 * 3.5146305 3.6482045 0.0000000 4.4387798 + 15 HYDR 2.5778195 * 5.2630665 4.6100079 4.4387798 0.0000000 + 16 HYDR 4.7094886 3.5248371 2.5455942 * 5.9302837 4.9522594 + 17 HYDR 4.5968850 6.1776535 5.2887614 6.5229477 2.4938493 * + 18 HYDR 5.3812629 5.5206487 4.5286083 7.0952146 4.3100151 + 19 HYDR 4.2400231 2.1249041 * 2.6270173 * 3.4418433 6.5601268 + 20 HYDR 5.0421749 2.1283004 * 3.3143897 4.3671646 7.2289729 + 21 HYDR 5.2174988 2.1406834 * 2.6189700 * 4.9197801 7.1578277 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689372 2.1506246 * 3.4012645 5.9294993 6.5713047 + 2 CARB 1.0835479 * 3.4066091 2.1516109 * 4.9995263 5.4686993 + 3 CARB 3.4132098 1.0845047 * 2.1628800 * 6.6871486 7.2405546 + 4 CARB 2.1682123 * 2.1625014 * 1.0851515 * 6.2921982 6.7642103 + 5 CARB 4.5051982 7.5600503 6.7499145 1.0945401 * 1.0902367 * + 6 CARB 3.4086120 3.4239437 3.9072019 4.5245230 5.2248446 + 7 CARB 2.1355023 * 3.8826640 3.4020763 3.9357529 4.5513561 + 8 OXYG 5.7973918 4.8206288 6.1031267 5.2960550 6.0516247 + 9 OXYG 3.9436565 6.0296459 5.5937723 3.1312919 2.6133296 * + 10 OXYG 4.9490213 5.7992954 6.1746716 3.0377622 3.9999269 + 11 CARB 4.7094886 4.5968850 5.3812629 4.2400231 5.0421749 + 12 CARB 3.5248371 6.1776535 5.5206487 2.1249041 * 2.1283004 * + 13 OXYG 2.5455942 * 5.2887614 4.5286083 2.6270173 * 3.3143897 + 14 HYDR 5.9302837 6.5229477 7.0952146 3.4418433 4.3671646 + 15 HYDR 4.9522594 2.4938493 * 4.3100151 6.5601268 7.2289729 + 16 HYDR 0.0000000 4.3166811 2.4992207 * 4.9949650 5.3507318 + 17 HYDR 4.3166811 0.0000000 2.4983463 * 7.7618910 8.3012131 + 18 HYDR 2.4992207 * 2.4983463 * 0.0000000 7.1495430 7.5516805 + 19 HYDR 4.9949650 7.7618910 7.1495430 0.0000000 1.7910757 * + 20 HYDR 5.3507318 8.3012131 7.5516805 1.7910757 * 0.0000000 + 21 HYDR 4.2736359 7.8363425 6.6917444 1.7661317 * 1.7891349 * + + 21 HYDR + + 1 CARB 6.3293064 + 2 CARB 4.6393706 + 3 CARB 6.7586174 + 4 CARB 6.0289265 + 5 CARB 1.0948022 * + 6 CARB 5.0242656 + 7 CARB 3.9971071 + 8 OXYG 6.3950467 + 9 OXYG 3.1533283 + 10 OXYG 4.2989976 + 11 CARB 5.2174988 + 12 CARB 2.1406834 * + 13 OXYG 2.6189700 * + 14 HYDR 4.9197801 + 15 HYDR 7.1578277 + 16 HYDR 4.2736359 + 17 HYDR 7.8363425 + 18 HYDR 6.6917444 + 19 HYDR 1.7661317 * + 20 HYDR 1.7891349 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5334.3 ( 88.9 MIN) + TOTAL WALL CLOCK TIME= 5334.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5334.3 ( 88.9 MIN) + TOTAL WALL CLOCK TIME= 5334.6 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448177851 -648.1448177851 0.004213868 0.001240134 0.000000000 1.000000000 25811061 595135 + 2 1 0 -648.1448486191 -0.0000308341 0.002114023 0.000806394 0.000000000 1.000000000 23817315 728975 + 3 2 0 -648.1448443290 0.0000042901 0.001210917 0.001272948 0.000000000 1.000000000 22491034 768874 + 4 3 0 -648.1448531730 -0.0000088440 0.000304612 0.000140574 0.000000000 1.000000000 21899950 785166 + 5 4 0 -648.1448534478 -0.0000002748 0.000049849 0.000029410 0.000000000 1.000000000 19995508 833474 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464798086 -0.0016263608 0.004317135 0.001227865 25811010 595152 + 7 6 0 -648.1465092109 -0.0000294023 0.002028317 0.000749899 23810053 729423 + 8 7 0 -648.1465051326 0.0000040783 0.001164142 0.001212993 22448648 769842 + 9 8 0 -648.1465132949 -0.0000081623 0.000298655 0.000139780 21839825 786610 + 10 9 0 -648.1465135603 -0.0000002654 0.000050479 0.000030841 20023475 832928 + 11 10 0 -648.1465135735 -0.0000000132 0.000031773 0.000022983 18696205 862720 + 12 11 0 -648.1465135770 -0.0000000035 0.000010289 0.000010771 17334514 894101 + 13 12 0 -648.1465135775 -0.0000000005 0.000003197 0.000003182 15801611 926346 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465135775 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219721941 + TOTAL ELECTRON NUMBER = 94.0001750505 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.79 TOTAL CPU TIME = 5476.1 ( 91.3 MIN) + TOTAL WALL CLOCK TIME= 5476.4 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5476.3 ( 91.3 MIN) + TOTAL WALL CLOCK TIME= 5476.6 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 5510.1 ( 91.8 MIN) + TOTAL WALL CLOCK TIME= 5510.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 5513.4 ( 91.9 MIN) + TOTAL WALL CLOCK TIME= 5513.7 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 30 ENERGY= -648.1465136 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000549 0.0000731 0.0001045 + 2 CARBON 6.0 0.0000556 -0.0000099 -0.0000783 + 3 CARBON 6.0 -0.0000208 0.0000024 -0.0000293 + 4 CARBON 6.0 0.0000201 -0.0000287 0.0000238 + 5 CARBON 6.0 0.0000399 0.0000413 -0.0000288 + 6 CARBON 6.0 -0.0000101 -0.0000202 -0.0000003 + 7 CARBON 6.0 -0.0000626 0.0000014 0.0000156 + 8 OXYGEN 8.0 -0.0000085 0.0000063 0.0000833 + 9 OXYGEN 8.0 0.0000049 0.0000512 -0.0000067 + 10 OXYGEN 8.0 -0.0000216 0.0000026 -0.0000031 + 11 CARBON 6.0 0.0000430 -0.0000398 -0.0001718 + 12 CARBON 6.0 -0.0000335 0.0000360 0.0000223 + 13 OXYGEN 8.0 0.0000386 -0.0000829 0.0000068 + 14 HYDROGEN 1.0 -0.0000061 0.0000180 0.0000429 + 15 HYDROGEN 1.0 -0.0000316 -0.0000309 -0.0000230 + 16 HYDROGEN 1.0 -0.0000159 0.0000086 0.0000354 + 17 HYDROGEN 1.0 0.0000021 -0.0000177 -0.0000121 + 18 HYDROGEN 1.0 -0.0000215 0.0000119 -0.0000097 + 19 HYDROGEN 1.0 0.0000063 0.0000147 -0.0000257 + 20 HYDROGEN 1.0 -0.0000049 -0.0000751 0.0000005 + 21 HYDROGEN 1.0 -0.0000281 0.0000376 0.0000536 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7024393 0.0000036 + 2 SYM.CRD. 1.0764823 0.0000193 + 3 SYM.CRD. 0.1347234 -0.0000235 + 4 SYM.CRD. -0.8759704 -0.0000824 + 5 SYM.CRD. 1.4579796 -0.0000084 + 6 SYM.CRD. -2.9217621 -0.0000103 + 7 SYM.CRD. 0.8463613 -0.0000169 + 8 SYM.CRD. 0.2394794 -0.0000712 + 9 SYM.CRD. 1.5162825 -0.0000020 + 10 SYM.CRD. 0.8203935 -0.0000047 + 11 SYM.CRD. 0.2651591 0.0000172 + 12 SYM.CRD. -0.8971330 -0.0000185 + 13 SYM.CRD. -3.0877687 -0.0000433 + 14 SYM.CRD. 0.2019377 -0.0000205 + 15 SYM.CRD. 1.3284312 -0.0000036 + 16 SYM.CRD. 1.6461431 -0.0000097 + 17 SYM.CRD. 0.5115528 0.0000308 + 18 SYM.CRD. -0.6905134 -0.0000106 + 19 SYM.CRD. 0.1409654 -0.0000534 + 20 SYM.CRD. -1.6024247 0.0000041 + 21 SYM.CRD. -1.1465744 -0.0000079 + 22 SYM.CRD. -1.3180658 0.0000580 + 23 SYM.CRD. -1.3502642 -0.0000189 + 24 SYM.CRD. 0.9430492 0.0000163 + 25 SYM.CRD. -0.0849625 0.0000082 + 26 SYM.CRD. -0.3143453 -0.0000156 + 27 SYM.CRD. 2.6120036 -0.0000387 + 28 SYM.CRD. 0.2397754 -0.0000559 + 29 SYM.CRD. -0.7821585 -0.0000804 + 30 SYM.CRD. -2.1532934 0.0000534 + 31 SYM.CRD. -0.6121331 0.0000437 + 32 SYM.CRD. -0.6451266 -0.0000380 + 33 SYM.CRD. 0.4952238 -0.0000149 + 34 SYM.CRD. -0.0057197 -0.0000396 + 35 SYM.CRD. -0.6110497 -0.0000102 + 36 SYM.CRD. 0.5614235 -0.0000091 + 37 SYM.CRD. -0.0542788 -0.0000059 + 38 SYM.CRD. 0.2183337 -0.0000085 + 39 SYM.CRD. 0.0086081 -0.0000205 + 40 SYM.CRD. 0.1398756 -0.0000152 + 41 SYM.CRD. 0.0621793 -0.0000091 + 42 SYM.CRD. -0.4377408 0.0000255 + 43 SYM.CRD. 0.1938757 0.0000368 + 44 SYM.CRD. -0.0044157 0.0000183 + 45 SYM.CRD. 0.1718899 -0.0000253 + 46 SYM.CRD. 0.1209006 -0.0000467 + 47 SYM.CRD. 0.0437761 0.0000087 + 48 SYM.CRD. 1.0090840 0.0000546 + 49 SYM.CRD. -0.1203400 -0.0000069 + 50 SYM.CRD. -0.3545917 0.0000261 + 51 SYM.CRD. -0.6293850 0.0000670 + 52 SYM.CRD. 0.4255052 0.0000204 + 53 SYM.CRD. 0.5097582 -0.0000382 + 54 SYM.CRD. -0.2208183 0.0000104 + 55 SYM.CRD. 0.5521764 0.0000010 + 56 SYM.CRD. 0.3528741 0.0000282 + 57 SYM.CRD. 0.2728691 0.0000173 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001741 RMS GRADIENT = 0.0000424 + + NSERCH: 30 E= -648.1465135775 GRAD. MAX= 0.0001741 R.M.S.= 0.0000424 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000005535 + PREDICTED ENERGY CHANGE WAS -0.0000003969 RATIO= 1.394 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004092 + RADIUS OF STEP TAKEN= 0.00409 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000138 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0892275663 -0.1913965104 0.3208833609 + CARBON 6.0 0.8072435674 2.0784338561 -0.6614085768 + CARBON 6.0 2.8384519066 0.9372156621 -0.0017129132 + CARBON 6.0 2.1942159733 2.0767759368 -0.5014131590 + CARBON 6.0 -3.6422486756 0.9521885312 -0.0851051205 + CARBON 6.0 0.6890907496 -0.2184079950 0.1549014863 + CARBON 6.0 0.0601361593 0.9450227995 -0.3336210730 + OXYGEN 8.0 0.6063835550 -2.4636621142 1.0141139063 + OXYGEN 8.0 -1.9198146529 1.0813851529 1.6472451095 + OXYGEN 8.0 -1.3198200392 -1.5654252638 0.2061237043 + CARBON 6.0 0.0260553731 -1.4929662471 0.5063462727 + CARBON 6.0 -2.2532237110 1.0204122223 0.4698902044 + OXYGEN 8.0 -1.3241159767 1.0269310975 -0.5866287791 + HYDROGEN 1.0 -1.6569781656 -2.4431944419 0.4897331980 + HYDROGEN 1.0 2.5639724998 -1.0866485669 0.7051663420 + HYDROGEN 1.0 0.2829636970 2.9483275850 -1.0388775179 + HYDROGEN 1.0 3.9146606852 0.9301988382 0.1319865383 + HYDROGEN 1.0 2.7670358238 2.9615140475 -0.7596131193 + HYDROGEN 1.0 -3.7531956514 0.0287101873 -0.6620807159 + HYDROGEN 1.0 -4.3650104202 0.9740040384 0.7308287153 + HYDROGEN 1.0 -3.8224451032 1.7904083402 -0.7659125222 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480065 1.0837585 + 2 STRETCH 1 6 2.6648907 1.4101995 + 3 STRETCH 1 3 2.6315212 1.3925412 + 4 STRETCH 2 7 2.6390176 1.3965081 + 5 STRETCH 2 4 2.6383808 1.3961711 + 6 STRETCH 2 16 2.0476010 1.0835439 + 7 STRETCH 3 4 2.6478682 1.4011916 + 8 STRETCH 3 17 2.0494164 1.0845045 + 9 STRETCH 4 18 2.0506369 1.0851504 + 10 STRETCH 5 20 2.0602421 1.0902332 + 11 STRETCH 5 12 2.8295860 1.4973525 + 12 STRETCH 5 21 2.0688676 1.0947977 + 13 STRETCH 5 19 2.0683846 1.0945421 + 14 STRETCH 6 11 2.7950243 1.4790632 + 15 STRETCH 6 7 2.6643189 1.4098969 + 16 STRETCH 7 13 2.6636932 1.4095658 + 17 STRETCH 8 11 2.3426957 1.2397013 + 18 STRETCH 9 12 2.3152374 1.2251710 + 19 STRETCH 10 14 1.8559656 0.9821348 + 20 STRETCH 10 11 2.6094403 1.3808564 + 21 STRETCH 12 13 2.6587552 1.4069527 + 22 BEND 1 3 17 2.0945197 120.0071401 + 23 BEND 1 3 4 2.0879196 119.6289812 + 24 BEND 1 6 11 2.0193031 115.6975465 + 25 BEND 1 6 7 2.0577019 117.8976351 + 26 BEND 2 7 13 2.0220378 115.8542323 + 27 BEND 2 4 3 2.0927579 119.9061944 + 28 BEND 2 7 6 2.1087732 120.8238016 + 29 BEND 2 4 18 2.0899650 119.7461715 + 30 BEND 3 1 6 2.1205121 121.4963964 + 31 BEND 3 1 15 2.1129201 121.0614025 + 32 BEND 3 4 18 2.1004447 120.3466142 + 33 BEND 4 3 17 2.1007432 120.3637183 + 34 BEND 4 2 16 2.1194550 121.4358276 + 35 BEND 4 2 7 2.0985526 120.2382066 + 36 BEND 5 12 13 1.9118422 109.5404883 + 37 BEND 5 12 9 2.2279904 127.6544446 + 38 BEND 6 11 8 2.1678628 124.2093868 + 39 BEND 6 7 13 2.1510460 123.2458588 + 40 BEND 6 1 15 2.0497384 117.4413577 + 41 BEND 6 11 10 2.0158227 115.4981324 + 42 BEND 7 13 12 2.1100013 120.8941685 + 43 BEND 7 6 11 2.2061305 126.4019665 + 44 BEND 7 2 16 2.0651777 118.3259642 + 45 BEND 8 11 10 2.0992805 120.2799103 + 46 BEND 9 12 13 2.1432324 122.7981703 + 47 BEND 11 10 14 1.8951636 108.5848738 + 48 BEND 12 5 19 1.9048307 109.1387598 + 49 BEND 12 5 21 1.9265456 110.3829344 + 50 BEND 12 5 20 1.9141777 109.6743017 + 51 BEND 19 5 21 1.8770515 107.5471300 + 52 BEND 19 5 20 1.9221792 110.1327569 + 53 BEND 20 5 21 1.9187377 109.9355700 + 54 TORSION 1 6 7 13 3.1013264 177.6929161 + 55 TORSION 1 3 4 18 -3.1381000 -179.7998834 + 56 TORSION 1 6 7 2 0.0174284 0.9985742 + 57 TORSION 1 3 4 2 0.0099206 0.5684092 + 58 TORSION 1 6 11 10 -3.0232746 -173.2208760 + 59 TORSION 1 6 11 8 0.0957872 5.4882017 + 60 TORSION 2 7 6 11 -3.1129345 -178.3580104 + 61 TORSION 2 4 3 17 -3.1342151 -179.5772987 + 62 TORSION 2 7 13 12 -1.9830264 -113.6190452 + 63 TORSION 3 1 6 7 -0.0150494 -0.8622672 + 64 TORSION 3 4 2 16 3.1338191 179.5546090 + 65 TORSION 3 4 2 7 -0.0075172 -0.4307024 + 66 TORSION 3 1 6 11 3.1165127 178.5630259 + 67 TORSION 4 2 7 13 -3.0944253 -177.2975076 + 68 TORSION 4 3 1 15 3.1371844 179.7474276 + 69 TORSION 4 2 7 6 -0.0064469 -0.3693802 + 70 TORSION 4 3 1 6 0.0015725 0.0900983 + 71 TORSION 5 12 13 7 -3.0243238 -173.2809909 + 72 TORSION 6 11 10 14 -3.1296091 -179.3133954 + 73 TORSION 6 7 13 12 1.2136193 69.5352645 + 74 TORSION 6 7 2 16 3.1353942 179.6448572 + 75 TORSION 6 1 3 17 -3.1374862 -179.7647203 + 76 TORSION 7 6 11 10 0.1073041 6.1480695 + 77 TORSION 7 6 11 8 -3.0568194 -175.1428528 + 78 TORSION 7 2 4 18 3.1404645 179.9353644 + 79 TORSION 7 6 1 15 3.1323160 179.4684847 + 80 TORSION 7 13 12 9 0.1327801 7.6077370 + 81 TORSION 8 11 10 14 0.0335597 1.9228303 + 82 TORSION 9 12 5 19 -2.0972952 -120.1661659 + 83 TORSION 9 12 5 21 2.1264927 121.8390597 + 84 TORSION 9 12 5 20 0.0098540 0.5645927 + 85 TORSION 11 6 1 15 -0.0193072 -1.1062222 + 86 TORSION 11 6 7 13 -0.0290365 -1.6636685 + 87 TORSION 13 12 5 19 1.0607663 60.7774304 + 88 TORSION 13 12 5 21 -0.9986310 -57.2173440 + 89 TORSION 13 12 5 20 -3.1152698 -178.4918110 + 90 TORSION 13 7 2 16 0.0474159 2.7167298 + 91 TORSION 15 1 3 17 -0.0018743 -0.1073910 + 92 TORSION 16 2 4 18 -0.0013845 -0.0793242 + 93 TORSION 17 3 4 18 0.0009496 0.0544087 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857693 * 1.3925412 * 2.4149121 * 5.8585351 + 2 CARB 2.7857693 * 0.0000000 2.4214427 * 1.3961711 * 4.6258551 + 3 CARB 1.3925412 * 2.4214427 * 0.0000000 1.4011916 * 6.4812544 + 4 CARB 2.4149121 * 1.3961711 * 1.4011916 * 0.0000000 5.9583831 + 5 CARB 5.8585351 4.6258551 6.4812544 5.9583831 0.0000000 + 6 CARB 1.4101995 * 2.4404517 * 2.4453522 * 2.8220596 * 4.4931504 + 7 CARB 2.4159960 * 1.3965081 * 2.7980819 * 2.4214285 * 3.7107230 + 8 OXYG 2.8004617 * 4.8454469 4.1928514 5.0431748 5.5612223 + 9 OXYG 4.4104000 3.7095599 5.0379508 4.7468709 2.4463254 * + 10 OXYG 3.6773265 4.3075191 4.8577395 5.1102531 3.4375672 + 11 CARB 2.4464586 * 3.8378125 3.7514640 4.2964589 4.4480390 + 12 CARB 4.5108277 3.4301176 5.1141462 4.6732274 1.4973525 * + 13 OXYG 3.7361497 2.3778023 * 4.2044199 3.6726143 2.3729416 * + 14 HYDR 4.3741470 5.2766124 5.6460237 6.0203156 3.9749671 + 15 HYDR 1.0837585 * 3.8692855 2.1612597 * 3.4058492 6.5801647 + 16 HYDR 3.8690317 1.0835439 * 3.4133271 2.1682609 * 4.5057236 + 17 HYDR 2.1507822 * 3.4064587 1.0845045 * 2.1623516 * 7.5600590 + 18 HYDR 3.4011383 2.1518040 * 2.1627059 * 1.0851504 * 6.7506502 + 19 HYDR 5.9286233 4.9998973 6.6866498 6.2922248 1.0945421 * + 20 HYDR 6.5714079 5.4690311 7.2407072 6.7644643 1.0902332 * + 21 HYDR 6.3290244 4.6398165 6.7586602 6.0292766 1.0947977 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101995 * 2.4159960 * 2.8004617 * 4.4104000 3.6773265 + 2 CARB 2.4404517 * 1.3965081 * 4.8454469 3.7095599 4.3075191 + 3 CARB 2.4453522 * 2.7980819 * 4.1928514 5.0379508 4.8577395 + 4 CARB 2.8220596 * 2.4214285 * 5.0431748 4.7468709 5.1102531 + 5 CARB 4.4931504 3.7107230 5.5612223 2.4463254 * 3.4375672 + 6 CARB 0.0000000 1.4098969 * 2.4054631 * 3.2745899 2.4192565 * + 7 CARB 1.4098969 * 0.0000000 3.7059288 2.8040383 * 2.9151249 * + 8 OXYG 2.4054631 * 3.7059288 0.0000000 4.3988513 2.2737497 * + 9 OXYG 3.2745899 2.8040383 * 4.3988513 0.0000000 3.0728537 + 10 OXYG 2.4192565 * 2.9151249 * 2.2737497 * 3.0728537 0.0000000 + 11 CARB 1.4790632 * 2.5788558 * 1.2397013 * 3.4227687 1.3808564 * + 12 CARB 3.2079757 2.4500914 * 4.5400779 1.2251710 * 2.7617695 * + 13 OXYG 2.4806729 * 1.4095658 * 4.2980747 2.3125775 * 2.7108645 * + 14 HYDR 3.2505117 3.8866965 2.3234027 * 3.7190830 0.9821348 * + 15 HYDR 2.1381802 * 3.3876193 2.4132487 * 5.0687503 3.9448847 + 16 HYDR 3.4085571 2.1354786 * 5.7973275 3.9437243 4.9490311 + 17 HYDR 3.4240508 3.8825725 4.8209064 6.0299227 5.7994331 + 18 HYDR 3.9071853 3.4022069 6.1030371 5.5941415 6.1748051 + 19 HYDR 4.5235424 3.9356085 5.2940985 3.1308779 3.0358464 + 20 HYDR 5.2246988 4.5514630 6.0508311 2.6134904 * 3.9996501 + 21 HYDR 5.0236637 3.9969976 6.3937573 3.1537353 4.2976279 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464586 * 4.5108277 3.7361497 4.3741470 1.0837585 * + 2 CARB 3.8378125 3.4301176 2.3778023 * 5.2766124 3.8692855 + 3 CARB 3.7514640 5.1141462 4.2044199 5.6460237 2.1612597 * + 4 CARB 4.2964589 4.6732274 3.6726143 6.0203156 3.4058492 + 5 CARB 4.4480390 1.4973525 * 2.3729416 * 3.9749671 6.5801647 + 6 CARB 1.4790632 * 3.2079757 2.4806729 * 3.2505117 2.1381802 * + 7 CARB 2.5788558 * 2.4500914 * 1.4095658 * 3.8866965 3.3876193 + 8 OXYG 1.2397013 * 4.5400779 4.2980747 2.3234027 * 2.4132487 * + 9 OXYG 3.4227687 1.2251710 * 2.3125775 * 3.7190830 5.0687503 + 10 OXYG 1.3808564 * 2.7617695 * 2.7108645 * 0.9821348 * 3.9448847 + 11 CARB 0.0000000 3.3931569 3.0606273 1.9328247 * 2.5779152 * + 12 CARB 3.3931569 0.0000000 1.4069527 * 3.5146086 5.2631207 + 13 OXYG 3.0606273 1.4069527 * 0.0000000 3.6484413 4.6101177 + 14 HYDR 1.9328247 * 3.5146086 3.6484413 0.0000000 4.4388121 + 15 HYDR 2.5779152 * 5.2631207 4.6101177 4.4388121 0.0000000 + 16 HYDR 4.7094383 3.5249800 2.5453877 * 5.9303065 4.9523452 + 17 HYDR 4.5970779 6.1777921 5.2887188 6.5231070 2.4941065 * + 18 HYDR 5.3812658 5.5211014 4.5288031 7.0953252 4.3098067 + 19 HYDR 4.2383321 2.1247934 * 2.6272735 * 3.4396389 6.5589636 + 20 HYDR 5.0416062 2.1283528 * 3.3144433 4.3667850 7.2289523 + 21 HYDR 5.2163346 2.1406911 * 2.6185279 * 4.9182604 7.1573640 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690317 2.1507822 * 3.4011383 5.9286233 6.5714079 + 2 CARB 1.0835439 * 3.4064587 2.1518040 * 4.9998973 5.4690311 + 3 CARB 3.4133271 1.0845045 * 2.1627059 * 6.6866498 7.2407072 + 4 CARB 2.1682609 * 2.1623516 * 1.0851504 * 6.2922248 6.7644643 + 5 CARB 4.5057236 7.5600590 6.7506502 1.0945421 * 1.0902332 * + 6 CARB 3.4085571 3.4240508 3.9071853 4.5235424 5.2246988 + 7 CARB 2.1354786 * 3.8825725 3.4022069 3.9356085 4.5514630 + 8 OXYG 5.7973275 4.8209064 6.1030371 5.2940985 6.0508311 + 9 OXYG 3.9437243 6.0299227 5.5941415 3.1308779 2.6134904 * + 10 OXYG 4.9490311 5.7994331 6.1748051 3.0358464 3.9996501 + 11 CARB 4.7094383 4.5970779 5.3812658 4.2383321 5.0416062 + 12 CARB 3.5249800 6.1777921 5.5211014 2.1247934 * 2.1283528 * + 13 OXYG 2.5453877 * 5.2887188 4.5288031 2.6272735 * 3.3144433 + 14 HYDR 5.9303065 6.5231070 7.0953252 3.4396389 4.3667850 + 15 HYDR 4.9523452 2.4941065 * 4.3098067 6.5589636 7.2289523 + 16 HYDR 0.0000000 4.3165946 2.4997554 * 4.9956705 5.3510258 + 17 HYDR 4.3165946 0.0000000 2.4976457 * 7.7613946 8.3014146 + 18 HYDR 2.4997554 * 2.4976457 * 0.0000000 7.1501237 7.5523305 + 19 HYDR 4.9956705 7.7613946 7.1501237 0.0000000 1.7911154 * + 20 HYDR 5.3510258 8.3014146 7.5523305 1.7911154 * 0.0000000 + 21 HYDR 4.2743033 7.8363888 6.6927414 1.7661135 * 1.7891695 * + + 21 HYDR + + 1 CARB 6.3290244 + 2 CARB 4.6398165 + 3 CARB 6.7586602 + 4 CARB 6.0292766 + 5 CARB 1.0947977 * + 6 CARB 5.0236637 + 7 CARB 3.9969976 + 8 OXYG 6.3937573 + 9 OXYG 3.1537353 + 10 OXYG 4.2976279 + 11 CARB 5.2163346 + 12 CARB 2.1406911 * + 13 OXYG 2.6185279 * + 14 HYDR 4.9182604 + 15 HYDR 7.1573640 + 16 HYDR 4.2743033 + 17 HYDR 7.8363888 + 18 HYDR 6.6927414 + 19 HYDR 1.7661135 * + 20 HYDR 1.7891695 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5513.4 ( 91.9 MIN) + TOTAL WALL CLOCK TIME= 5513.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5513.4 ( 91.9 MIN) + TOTAL WALL CLOCK TIME= 5513.8 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448192581 -648.1448192581 0.004281796 0.001230778 0.000000000 1.000000000 25811979 595118 + 2 1 0 -648.1448494406 -0.0000301825 0.002083727 0.000788663 0.000000000 1.000000000 23813321 729164 + 3 2 0 -648.1448452832 0.0000041574 0.001189340 0.001249266 0.000000000 1.000000000 22479789 769203 + 4 3 0 -648.1448538685 -0.0000085853 0.000303688 0.000140932 0.000000000 1.000000000 21885821 785571 + 5 4 0 -648.1448541403 -0.0000002718 0.000048538 0.000029483 0.000000000 1.000000000 19994164 833534 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464802134 -0.0016260731 0.004324633 0.001227955 25811876 595136 + 7 6 0 -648.1465096050 -0.0000293916 0.002027051 0.000749791 23811193 729404 + 8 7 0 -648.1465055206 0.0000040844 0.001164438 0.001213163 22449204 769856 + 9 8 0 -648.1465136861 -0.0000081655 0.000298200 0.000139671 21839764 786602 + 10 9 0 -648.1465139505 -0.0000002644 0.000050443 0.000030863 20021616 832976 + 11 10 0 -648.1465139637 -0.0000000132 0.000031774 0.000022987 18695957 862722 + 12 11 0 -648.1465139672 -0.0000000035 0.000010285 0.000010780 17335130 894106 + 13 12 0 -648.1465139677 -0.0000000005 0.000003195 0.000003186 15802720 926342 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465139677 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219116079 + TOTAL ELECTRON NUMBER = 94.0001739206 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.78 TOTAL CPU TIME = 5655.2 ( 94.3 MIN) + TOTAL WALL CLOCK TIME= 5655.5 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5655.4 ( 94.3 MIN) + TOTAL WALL CLOCK TIME= 5655.7 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 5689.2 ( 94.8 MIN) + TOTAL WALL CLOCK TIME= 5689.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 5692.5 ( 94.9 MIN) + TOTAL WALL CLOCK TIME= 5692.8 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 31 ENERGY= -648.1465140 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000855 0.0000534 0.0000325 + 2 CARBON 6.0 0.0001067 0.0000264 -0.0000739 + 3 CARBON 6.0 -0.0000100 -0.0000961 0.0000388 + 4 CARBON 6.0 -0.0000770 0.0000370 -0.0000236 + 5 CARBON 6.0 0.0000182 0.0000156 -0.0000229 + 6 CARBON 6.0 -0.0000457 0.0000406 -0.0000330 + 7 CARBON 6.0 -0.0000135 -0.0000807 0.0000706 + 8 OXYGEN 8.0 -0.0000097 0.0000025 0.0000592 + 9 OXYGEN 8.0 0.0000097 0.0000453 -0.0000147 + 10 OXYGEN 8.0 -0.0000274 -0.0000024 -0.0000261 + 11 CARBON 6.0 0.0000409 -0.0000219 -0.0000905 + 12 CARBON 6.0 -0.0000435 0.0000640 0.0000543 + 13 OXYGEN 8.0 0.0000216 -0.0000676 -0.0000349 + 14 HYDROGEN 1.0 -0.0000113 0.0000045 0.0000409 + 15 HYDROGEN 1.0 -0.0000257 -0.0000163 -0.0000082 + 16 HYDROGEN 1.0 -0.0000266 -0.0000019 0.0000311 + 17 HYDROGEN 1.0 0.0000038 0.0000221 -0.0000254 + 18 HYDROGEN 1.0 0.0000187 -0.0000098 0.0000071 + 19 HYDROGEN 1.0 0.0000116 0.0000179 -0.0000298 + 20 HYDROGEN 1.0 -0.0000043 -0.0000697 -0.0000010 + 21 HYDROGEN 1.0 -0.0000222 0.0000370 0.0000494 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7021768 0.0000066 + 2 SYM.CRD. 1.0765486 0.0000189 + 3 SYM.CRD. 0.1350152 -0.0000090 + 4 SYM.CRD. -0.8757431 -0.0000660 + 5 SYM.CRD. 1.4579018 -0.0000040 + 6 SYM.CRD. -2.9217619 -0.0000242 + 7 SYM.CRD. 0.8464820 0.0000067 + 8 SYM.CRD. 0.2395373 -0.0000697 + 9 SYM.CRD. 1.5162787 0.0000008 + 10 SYM.CRD. 0.8204669 0.0000115 + 11 SYM.CRD. 0.2651592 0.0000315 + 12 SYM.CRD. -0.8968567 -0.0000278 + 13 SYM.CRD. -3.0874735 -0.0000199 + 14 SYM.CRD. 0.2020184 -0.0000057 + 15 SYM.CRD. 1.3283237 -0.0000148 + 16 SYM.CRD. 1.6464728 0.0000349 + 17 SYM.CRD. 0.5121734 0.0000227 + 18 SYM.CRD. -0.6910451 -0.0000286 + 19 SYM.CRD. 0.1410288 -0.0000558 + 20 SYM.CRD. -1.6025922 0.0000152 + 21 SYM.CRD. -1.1465097 -0.0000051 + 22 SYM.CRD. -1.3181663 0.0000378 + 23 SYM.CRD. -1.3502982 -0.0000193 + 24 SYM.CRD. 0.9428306 0.0000154 + 25 SYM.CRD. -0.0849841 0.0000046 + 26 SYM.CRD. -0.3143337 -0.0000141 + 27 SYM.CRD. 2.6119123 -0.0000298 + 28 SYM.CRD. 0.2405090 -0.0000606 + 29 SYM.CRD. -0.7815811 -0.0000857 + 30 SYM.CRD. -2.1532642 0.0000361 + 31 SYM.CRD. -0.6126102 0.0000359 + 32 SYM.CRD. -0.6445709 -0.0000297 + 33 SYM.CRD. 0.4954862 -0.0000074 + 34 SYM.CRD. -0.0053425 -0.0000047 + 35 SYM.CRD. -0.6105652 -0.0000421 + 36 SYM.CRD. 0.5618660 -0.0000155 + 37 SYM.CRD. -0.0540738 -0.0000063 + 38 SYM.CRD. 0.2184387 0.0000039 + 39 SYM.CRD. 0.0087841 -0.0000294 + 40 SYM.CRD. 0.1398408 -0.0000125 + 41 SYM.CRD. 0.0625112 0.0000538 + 42 SYM.CRD. -0.4378262 0.0000011 + 43 SYM.CRD. 0.1940874 0.0000973 + 44 SYM.CRD. -0.0044046 0.0000295 + 45 SYM.CRD. 0.1717114 -0.0000528 + 46 SYM.CRD. 0.1210587 0.0000160 + 47 SYM.CRD. 0.0437071 -0.0000125 + 48 SYM.CRD. 1.0084086 0.0000102 + 49 SYM.CRD. -0.1202519 0.0000104 + 50 SYM.CRD. -0.3546602 0.0000202 + 51 SYM.CRD. -0.6297140 0.0000361 + 52 SYM.CRD. 0.4251867 0.0000008 + 53 SYM.CRD. 0.5098697 -0.0000333 + 54 SYM.CRD. -0.2207422 0.0000138 + 55 SYM.CRD. 0.5516927 -0.0000193 + 56 SYM.CRD. 0.3525814 0.0000102 + 57 SYM.CRD. 0.2727646 0.0000138 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001041 RMS GRADIENT = 0.0000425 + + NSERCH: 31 E= -648.1465139677 GRAD. MAX= 0.0001041 R.M.S.= 0.0000425 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003902 + PREDICTED ENERGY CHANGE WAS -0.0000002667 RATIO= 1.463 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004837 + RADIUS OF STEP TAKEN= 0.00484 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000213 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0892188130 -0.1916415558 0.3204140224 + CARBON 6.0 0.8074566893 2.0786479068 -0.6613046999 + CARBON 6.0 2.8385345429 0.9369448774 -0.0019896417 + CARBON 6.0 2.1944211742 2.0767212301 -0.5015083355 + CARBON 6.0 -3.6421509390 0.9511998795 -0.0850325058 + CARBON 6.0 0.6890100808 -0.2182417569 0.1549476695 + CARBON 6.0 0.0602593632 0.9453032881 -0.3334429627 + OXYGEN 8.0 0.6059356647 -2.4632761467 1.0146906033 + OXYGEN 8.0 -1.9198067452 1.0812213788 1.6473777707 + OXYGEN 8.0 -1.3198582144 -1.5653658054 0.2053581367 + CARBON 6.0 0.0257613493 -1.4926267832 0.5066975910 + CARBON 6.0 -2.2531674498 1.0202569841 0.4700090187 + OXYGEN 8.0 -1.3240326573 1.0274484721 -0.5864779133 + HYDROGEN 1.0 -1.6570178433 -2.4432824693 0.4884664588 + HYDROGEN 1.0 2.5640212937 -1.0867874931 0.7048551083 + HYDROGEN 1.0 0.2832523328 2.9485423272 -1.0388624998 + HYDROGEN 1.0 3.9147612429 0.9299807738 0.1315600354 + HYDROGEN 1.0 2.7676483447 2.9612427107 -0.7595393474 + HYDROGEN 1.0 -3.7527648660 0.0270064019 -0.6609331719 + HYDROGEN 1.0 -4.3650079528 0.9739305558 0.7307845933 + HYDROGEN 1.0 -3.8223226230 1.7885097817 -0.7669558540 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479945 1.0837521 + 2 STRETCH 1 6 2.6648964 1.4102025 + 3 STRETCH 1 3 2.6314904 1.3925249 + 4 STRETCH 2 7 2.6390395 1.3965197 + 5 STRETCH 2 4 2.6383235 1.3961408 + 6 STRETCH 2 16 2.0475915 1.0835388 + 7 STRETCH 3 4 2.6479715 1.4012463 + 8 STRETCH 3 17 2.0494145 1.0845035 + 9 STRETCH 4 18 2.0506336 1.0851487 + 10 STRETCH 5 20 2.0602317 1.0902277 + 11 STRETCH 5 12 2.8296179 1.4973694 + 12 STRETCH 5 21 2.0688566 1.0947918 + 13 STRETCH 5 19 2.0683917 1.0945458 + 14 STRETCH 6 11 2.7950600 1.4790822 + 15 STRETCH 6 7 2.6642388 1.4098546 + 16 STRETCH 7 13 2.6638025 1.4096237 + 17 STRETCH 8 11 2.3426653 1.2396852 + 18 STRETCH 9 12 2.3152369 1.2251707 + 19 STRETCH 10 14 1.8559424 0.9821225 + 20 STRETCH 10 11 2.6094567 1.3808651 + 21 STRETCH 12 13 2.6587497 1.4069498 + 22 BEND 1 3 17 2.0947148 120.0183145 + 23 BEND 1 3 4 2.0879587 119.6312232 + 24 BEND 1 6 11 2.0192684 115.6955589 + 25 BEND 1 6 7 2.0576948 117.8972282 + 26 BEND 2 7 13 2.0219369 115.8484483 + 27 BEND 2 4 3 2.0927498 119.9057294 + 28 BEND 2 7 6 2.1088695 120.8293219 + 29 BEND 2 4 18 2.0902835 119.7644211 + 30 BEND 3 1 6 2.1204673 121.4938293 + 31 BEND 3 1 15 2.1127355 121.0508252 + 32 BEND 3 4 18 2.1001338 120.3288043 + 33 BEND 4 3 17 2.1005089 120.3502922 + 34 BEND 4 2 16 2.1195207 121.4395901 + 35 BEND 4 2 7 2.0984819 120.2341540 + 36 BEND 5 12 13 1.9118490 109.5408762 + 37 BEND 5 12 9 2.2280034 127.6551922 + 38 BEND 6 11 8 2.1678530 124.2088287 + 39 BEND 6 7 13 2.1510435 123.2457141 + 40 BEND 6 1 15 2.0499717 117.4547259 + 41 BEND 6 11 10 2.0158013 115.4969048 + 42 BEND 7 13 12 2.1099762 120.8927334 + 43 BEND 7 6 11 2.2061717 126.4043251 + 44 BEND 7 2 16 2.0651828 118.3262559 + 45 BEND 8 11 10 2.0992919 120.2805649 + 46 BEND 9 12 13 2.1432144 122.7971421 + 47 BEND 11 10 14 1.8951707 108.5852845 + 48 BEND 12 5 19 1.9046847 109.1303949 + 49 BEND 12 5 21 1.9265260 110.3818110 + 50 BEND 12 5 20 1.9142067 109.6759661 + 51 BEND 19 5 21 1.8769737 107.5426709 + 52 BEND 19 5 20 1.9223113 110.1403218 + 53 BEND 20 5 21 1.9188174 109.9401372 + 54 TORSION 1 6 7 13 3.1008614 177.6662706 + 55 TORSION 1 3 4 18 -3.1380040 -179.7943880 + 56 TORSION 1 6 7 2 0.0171210 0.9809594 + 57 TORSION 1 3 4 2 0.0100947 0.5783849 + 58 TORSION 1 6 11 10 -3.0218400 -173.1386804 + 59 TORSION 1 6 11 8 0.0962302 5.5135859 + 60 TORSION 2 7 6 11 -3.1131712 -178.3715731 + 61 TORSION 2 4 3 17 -3.1341162 -179.5716294 + 62 TORSION 2 7 13 12 -1.9837446 -113.6601905 + 63 TORSION 3 1 6 7 -0.0145158 -0.8316940 + 64 TORSION 3 4 2 16 3.1341143 179.5715214 + 65 TORSION 3 4 2 7 -0.0074727 -0.4281532 + 66 TORSION 3 1 6 11 3.1169836 178.5900070 + 67 TORSION 4 2 7 13 -3.0942543 -177.2877109 + 68 TORSION 4 3 1 15 3.1375677 179.7693863 + 69 TORSION 4 2 7 6 -0.0064198 -0.3678285 + 70 TORSION 4 3 1 6 0.0011009 0.0630754 + 71 TORSION 5 12 13 7 -3.0234235 -173.2294059 + 72 TORSION 6 11 10 14 -3.1305618 -179.3679789 + 73 TORSION 6 7 13 12 1.2130457 69.5023985 + 74 TORSION 6 7 2 16 3.1351783 179.6324869 + 75 TORSION 6 1 3 17 -3.1378823 -179.7874150 + 76 TORSION 7 6 11 10 0.1086694 6.2262991 + 77 TORSION 7 6 11 8 -3.0564456 -175.1214347 + 78 TORSION 7 2 4 18 3.1405891 179.9425017 + 79 TORSION 7 6 1 15 3.1320256 179.4518459 + 80 TORSION 7 13 12 9 0.1335591 7.6523709 + 81 TORSION 8 11 10 14 0.0335569 1.9226675 + 82 TORSION 9 12 5 19 -2.0958512 -120.0834305 + 83 TORSION 9 12 5 21 2.1281316 121.9329571 + 84 TORSION 9 12 5 20 0.0113872 0.6524371 + 85 TORSION 11 6 1 15 -0.0196603 -1.1264531 + 86 TORSION 11 6 7 13 -0.0294308 -1.6862618 + 87 TORSION 13 12 5 19 1.0620818 60.8528058 + 88 TORSION 13 12 5 21 -0.9971207 -57.1308066 + 89 TORSION 13 12 5 20 -3.1138651 -178.4113266 + 90 TORSION 13 7 2 16 0.0473439 2.7126045 + 91 TORSION 15 1 3 17 -0.0014155 -0.0811041 + 92 TORSION 16 2 4 18 -0.0010092 -0.0578237 + 93 TORSION 17 3 4 18 0.0009704 0.0555977 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7858392 * 1.3925249 * 2.4149728 * 5.8582483 + 2 CARB 2.7858392 * 0.0000000 2.4214581 * 1.3961408 * 4.6262552 + 3 CARB 1.3925249 * 2.4214581 * 0.0000000 1.4012463 * 6.4812332 + 4 CARB 2.4149728 * 1.3961408 * 1.4012463 * 0.0000000 5.9586764 + 5 CARB 5.8582483 4.6262552 6.4812332 5.9586764 0.0000000 + 6 CARB 1.4102025 * 2.4404917 * 2.4453100 * 2.8220652 * 4.4926763 + 7 CARB 2.4159572 * 1.3965197 * 2.7979893 * 2.4213631 * 3.7107391 + 8 OXYG 2.8004415 * 4.8454768 4.1928081 5.0431857 5.5600609 + 9 OXYG 4.4105894 3.7098302 5.0381584 4.7471679 2.4463484 * + 10 OXYG 3.6772493 4.3075990 4.8576519 5.1102464 3.4366369 + 11 CARB 2.4464507 * 3.8378744 3.7514363 4.2964881 4.4470230 + 12 CARB 4.5108087 3.4303764 5.1142109 4.6734363 1.4973694 * + 13 OXYG 3.7361637 2.3777860 * 4.2043767 3.6725618 2.3729589 * + 14 HYDR 4.3740619 5.2766905 5.6459256 6.0203045 3.9739357 + 15 HYDR 1.0837521 * 3.8693531 2.1611293 * 3.4058339 6.5798092 + 16 HYDR 3.8690958 1.0835388 * 3.4133703 2.1682684 * 4.5064353 + 17 HYDR 2.1508853 * 3.4063782 1.0845035 * 2.1622579 * 7.5600453 + 18 HYDR 3.4010653 2.1519700 * 2.1625652 * 1.0851487 * 6.7513523 + 19 HYDR 5.9278683 5.0004853 6.6863609 6.2925169 1.0945458 * + 20 HYDR 6.5714538 5.4692507 7.2408115 6.7646732 1.0902277 * + 21 HYDR 6.3284828 4.6400645 6.7585024 6.0294887 1.0947918 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4102025 * 2.4159572 * 2.8004415 * 4.4105894 3.6772493 + 2 CARB 2.4404917 * 1.3965197 * 4.8454768 3.7098302 4.3075990 + 3 CARB 2.4453100 * 2.7979893 * 4.1928081 5.0381584 4.8576519 + 4 CARB 2.8220652 * 2.4213631 * 5.0431857 4.7471679 5.1102464 + 5 CARB 4.4926763 3.7107391 5.5600609 2.4463484 * 3.4366369 + 6 CARB 0.0000000 1.4098546 * 2.4054602 * 3.2744278 2.4192636 * + 7 CARB 1.4098546 * 0.0000000 3.7058927 2.8040660 * 2.9152171 * + 8 OXYG 2.4054602 * 3.7058927 0.0000000 4.3980826 2.2737511 * + 9 OXYG 3.2744278 2.8040660 * 4.3980826 0.0000000 3.0730738 + 10 OXYG 2.4192636 * 2.9152171 * 2.2737511 * 3.0730738 0.0000000 + 11 CARB 1.4790822 * 2.5788620 * 1.2396852 * 3.4221456 1.3808651 * + 12 CARB 3.2077331 2.4501218 * 4.5393999 1.2251707 * 2.7616212 * + 13 OXYG 2.4806848 * 1.4096237 * 4.2981015 2.3125634 * 2.7110344 * + 14 HYDR 3.2505212 3.8867840 2.3234178 * 3.7194436 0.9821225 * + 15 HYDR 2.1383257 * 3.3876658 2.4134661 * 5.0688584 3.9450037 + 16 HYDR 3.4085691 2.1354881 * 5.7973256 3.9441404 4.9490822 + 17 HYDR 3.4240959 3.8824795 4.8210413 6.0301543 5.7994346 + 18 HYDR 3.9071914 3.4022823 6.1029746 5.5946372 6.1748621 + 19 HYDR 4.5227395 3.9356922 5.2922106 3.1304000 3.0339981 + 20 HYDR 5.2245537 4.5515262 6.0502292 2.6135538 * 3.9996295 + 21 HYDR 5.0228558 3.9966703 6.3922937 3.1541767 4.2960684 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464507 * 4.5108087 3.7361637 4.3740619 1.0837521 * + 2 CARB 3.8378744 3.4303764 2.3777860 * 5.2766905 3.8693531 + 3 CARB 3.7514363 5.1142109 4.2043767 5.6459256 2.1611293 * + 4 CARB 4.2964881 4.6734363 3.6725618 6.0203045 3.4058339 + 5 CARB 4.4470230 1.4973694 * 2.3729589 * 3.9739357 6.5798092 + 6 CARB 1.4790822 * 3.2077331 2.4806848 * 3.2505212 2.1383257 * + 7 CARB 2.5788620 * 2.4501218 * 1.4096237 * 3.8867840 3.3876658 + 8 OXYG 1.2396852 * 4.5393999 4.2981015 2.3234178 * 2.4134661 * + 9 OXYG 3.4221456 1.2251707 * 2.3125634 * 3.7194436 5.0688584 + 10 OXYG 1.3808651 * 2.7616212 * 2.7110344 * 0.9821225 * 3.9450037 + 11 CARB 0.0000000 3.3925576 3.0606790 1.9328281 * 2.5781264 * + 12 CARB 3.3925576 0.0000000 1.4069498 * 3.5145185 5.2630881 + 13 OXYG 3.0606790 1.4069498 * 0.0000000 3.6486104 4.6102601 + 14 HYDR 1.9328281 * 3.5145185 3.6486104 0.0000000 4.4389271 + 15 HYDR 2.5781264 * 5.2630881 4.6102601 4.4389271 0.0000000 + 16 HYDR 4.7094629 3.5253940 2.5453130 * 5.9303589 4.9524080 + 17 HYDR 4.5971813 6.1778671 5.2886709 6.5231135 2.4940970 * + 18 HYDR 5.3812874 5.5215764 4.5289473 7.0953564 4.3095781 + 19 HYDR 4.2367331 2.1247045 * 2.6277686 * 3.4373830 6.5580258 + 20 HYDR 5.0411284 2.1283844 * 3.3144495 4.3668379 7.2290164 + 21 HYDR 5.2149593 2.1406874 * 2.6178692 * 4.9165736 7.1567416 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690958 2.1508853 * 3.4010653 5.9278683 6.5714538 + 2 CARB 1.0835388 * 3.4063782 2.1519700 * 5.0004853 5.4692507 + 3 CARB 3.4133703 1.0845035 * 2.1625652 * 6.6863609 7.2408115 + 4 CARB 2.1682684 * 2.1622579 * 1.0851487 * 6.2925169 6.7646732 + 5 CARB 4.5064353 7.5600453 6.7513523 1.0945458 * 1.0902277 * + 6 CARB 3.4085691 3.4240959 3.9071914 4.5227395 5.2245537 + 7 CARB 2.1354881 * 3.8824795 3.4022823 3.9356922 4.5515262 + 8 OXYG 5.7973256 4.8210413 6.1029746 5.2922106 6.0502292 + 9 OXYG 3.9441404 6.0301543 5.5946372 3.1304000 2.6135538 * + 10 OXYG 4.9490822 5.7994346 6.1748621 3.0339981 3.9996295 + 11 CARB 4.7094629 4.5971813 5.3812874 4.2367331 5.0411284 + 12 CARB 3.5253940 6.1778671 5.5215764 2.1247045 * 2.1283844 * + 13 OXYG 2.5453130 * 5.2886709 4.5289473 2.6277686 * 3.3144495 + 14 HYDR 5.9303589 6.5231135 7.0953564 3.4373830 4.3668379 + 15 HYDR 4.9524080 2.4940970 * 4.3095781 6.5580258 7.2290164 + 16 HYDR 0.0000000 4.3165190 2.5000813 * 4.9967627 5.3513612 + 17 HYDR 4.3165190 0.0000000 2.4971887 * 7.7610801 8.3015408 + 18 HYDR 2.5000813 * 2.4971887 * 0.0000000 7.1508919 7.5528313 + 19 HYDR 4.9967627 7.7610801 7.1508919 0.0000000 1.7911966 * + 20 HYDR 5.3513612 8.3015408 7.5528313 1.7911966 * 0.0000000 + 21 HYDR 4.2749684 7.8362535 6.6935099 1.7660615 * 1.7892102 * + + 21 HYDR + + 1 CARB 6.3284828 + 2 CARB 4.6400645 + 3 CARB 6.7585024 + 4 CARB 6.0294887 + 5 CARB 1.0947918 * + 6 CARB 5.0228558 + 7 CARB 3.9966703 + 8 OXYG 6.3922937 + 9 OXYG 3.1541767 + 10 OXYG 4.2960684 + 11 CARB 5.2149593 + 12 CARB 2.1406874 * + 13 OXYG 2.6178692 * + 14 HYDR 4.9165736 + 15 HYDR 7.1567416 + 16 HYDR 4.2749684 + 17 HYDR 7.8362535 + 18 HYDR 6.6935099 + 19 HYDR 1.7660615 * + 20 HYDR 1.7892102 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5692.5 ( 94.9 MIN) + TOTAL WALL CLOCK TIME= 5692.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5692.6 ( 94.9 MIN) + TOTAL WALL CLOCK TIME= 5692.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448200515 -648.1448200515 0.004347392 0.001221554 0.000000000 1.000000000 25812862 595096 + 2 1 0 -648.1448504535 -0.0000304021 0.002061497 0.000770865 0.000000000 1.000000000 23814653 729122 + 3 2 0 -648.1448462826 0.0000041709 0.001172794 0.001236616 0.000000000 1.000000000 22474713 769386 + 4 3 0 -648.1448547407 -0.0000084581 0.000302170 0.000140462 0.000000000 1.000000000 21881596 785697 + 5 4 0 -648.1448550059 -0.0000002652 0.000047152 0.000029873 0.000000000 1.000000000 19976321 833942 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464806282 -0.0016256223 0.004331691 0.001228013 25812758 595114 + 7 6 0 -648.1465099971 -0.0000293689 0.002026883 0.000750562 23811753 729391 + 8 7 0 -648.1465059104 0.0000040867 0.001165550 0.001213713 22449902 769837 + 9 8 0 -648.1465140844 -0.0000081740 0.000297873 0.000139565 21841581 786577 + 10 9 0 -648.1465143483 -0.0000002639 0.000050421 0.000030835 20020337 833011 + 11 10 0 -648.1465143615 -0.0000000132 0.000031789 0.000023004 18696473 862709 + 12 11 0 -648.1465143649 -0.0000000035 0.000010279 0.000010788 17334008 894124 + 13 12 0 -648.1465143655 -0.0000000005 0.000003193 0.000003186 15804264 926316 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465143655 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219046304 + TOTAL ELECTRON NUMBER = 94.0001722389 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.75 TOTAL CPU TIME = 5834.3 ( 97.2 MIN) + TOTAL WALL CLOCK TIME= 5834.6 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 5834.5 ( 97.2 MIN) + TOTAL WALL CLOCK TIME= 5834.8 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 5868.3 ( 97.8 MIN) + TOTAL WALL CLOCK TIME= 5868.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 5871.6 ( 97.9 MIN) + TOTAL WALL CLOCK TIME= 5871.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 32 ENERGY= -648.1465144 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000644 0.0000040 -0.0000508 + 2 CARBON 6.0 0.0001022 0.0000364 -0.0000544 + 3 CARBON 6.0 0.0000059 -0.0001411 0.0000876 + 4 CARBON 6.0 -0.0001284 0.0000789 -0.0000580 + 5 CARBON 6.0 -0.0000110 -0.0000099 -0.0000090 + 6 CARBON 6.0 -0.0000562 0.0000724 -0.0000532 + 7 CARBON 6.0 0.0000384 -0.0001112 0.0001011 + 8 OXYGEN 8.0 -0.0000039 -0.0000002 0.0000190 + 9 OXYGEN 8.0 0.0000095 0.0000492 -0.0000210 + 10 OXYGEN 8.0 -0.0000233 -0.0000202 -0.0000461 + 11 CARBON 6.0 0.0000126 0.0000008 0.0000275 + 12 CARBON 6.0 -0.0000280 0.0000627 0.0000608 + 13 OXYGEN 8.0 -0.0000039 -0.0000514 -0.0000539 + 14 HYDROGEN 1.0 -0.0000054 0.0000100 0.0000265 + 15 HYDROGEN 1.0 -0.0000048 0.0000053 0.0000088 + 16 HYDROGEN 1.0 -0.0000241 -0.0000071 0.0000214 + 17 HYDROGEN 1.0 0.0000039 0.0000466 -0.0000292 + 18 HYDROGEN 1.0 0.0000483 -0.0000264 0.0000190 + 19 HYDROGEN 1.0 0.0000195 0.0000243 -0.0000385 + 20 HYDROGEN 1.0 -0.0000007 -0.0000567 -0.0000001 + 21 HYDROGEN 1.0 -0.0000151 0.0000337 0.0000424 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7019061 0.0000012 + 2 SYM.CRD. 1.0765782 0.0000135 + 3 SYM.CRD. 0.1353121 0.0000032 + 4 SYM.CRD. -0.8754876 -0.0000442 + 5 SYM.CRD. 1.4578874 -0.0000012 + 6 SYM.CRD. -2.9216349 -0.0000206 + 7 SYM.CRD. 0.8467360 0.0000212 + 8 SYM.CRD. 0.2397666 -0.0000662 + 9 SYM.CRD. 1.5162993 0.0000047 + 10 SYM.CRD. 0.8205111 0.0000200 + 11 SYM.CRD. 0.2650932 0.0000286 + 12 SYM.CRD. -0.8964880 -0.0000245 + 13 SYM.CRD. -3.0871203 0.0000117 + 14 SYM.CRD. 0.2021038 0.0000137 + 15 SYM.CRD. 1.3283064 -0.0000203 + 16 SYM.CRD. 1.6466635 0.0000620 + 17 SYM.CRD. 0.5127453 0.0000142 + 18 SYM.CRD. -0.6915182 -0.0000346 + 19 SYM.CRD. 0.1412703 -0.0000518 + 20 SYM.CRD. -1.6028122 0.0000260 + 21 SYM.CRD. -1.1464171 -0.0000111 + 22 SYM.CRD. -1.3184103 0.0000067 + 23 SYM.CRD. -1.3502736 -0.0000099 + 24 SYM.CRD. 0.9425528 0.0000279 + 25 SYM.CRD. -0.0850181 -0.0000044 + 26 SYM.CRD. -0.3142832 -0.0000056 + 27 SYM.CRD. 2.6118707 -0.0000214 + 28 SYM.CRD. 0.2415249 -0.0000610 + 29 SYM.CRD. -0.7807585 -0.0000685 + 30 SYM.CRD. -2.1533572 0.0000111 + 31 SYM.CRD. -0.6132305 0.0000185 + 32 SYM.CRD. -0.6438759 -0.0000263 + 33 SYM.CRD. 0.4958008 -0.0000050 + 34 SYM.CRD. -0.0049160 0.0000215 + 35 SYM.CRD. -0.6099214 -0.0000623 + 36 SYM.CRD. 0.5624067 -0.0000334 + 37 SYM.CRD. -0.0538252 -0.0000059 + 38 SYM.CRD. 0.2185595 0.0000156 + 39 SYM.CRD. 0.0090265 -0.0000206 + 40 SYM.CRD. 0.1398203 -0.0000038 + 41 SYM.CRD. 0.0627690 0.0000861 + 42 SYM.CRD. -0.4379281 -0.0000246 + 43 SYM.CRD. 0.1941038 0.0001032 + 44 SYM.CRD. -0.0044436 0.0000248 + 45 SYM.CRD. 0.1716183 -0.0000477 + 46 SYM.CRD. 0.1211936 0.0000676 + 47 SYM.CRD. 0.0436664 -0.0000258 + 48 SYM.CRD. 1.0076483 -0.0000301 + 49 SYM.CRD. -0.1201501 0.0000189 + 50 SYM.CRD. -0.3547723 0.0000067 + 51 SYM.CRD. -0.6301199 -0.0000095 + 52 SYM.CRD. 0.4248107 -0.0000127 + 53 SYM.CRD. 0.5100566 -0.0000141 + 54 SYM.CRD. -0.2207473 0.0000121 + 55 SYM.CRD. 0.5512421 -0.0000366 + 56 SYM.CRD. 0.3523284 -0.0000119 + 57 SYM.CRD. 0.2725546 0.0000085 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001346 RMS GRADIENT = 0.0000485 + + NSERCH: 32 E= -648.1465143655 GRAD. MAX= 0.0001346 R.M.S.= 0.0000485 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003978 + PREDICTED ENERGY CHANGE WAS -0.0000002704 RATIO= 1.471 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005599 + RADIUS OF STEP TAKEN= 0.00560 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000373 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0891563473 -0.1918198768 0.3200430427 + CARBON 6.0 0.8076690361 2.0787976210 -0.6612788011 + CARBON 6.0 2.8386339774 0.9367492285 -0.0022246275 + CARBON 6.0 2.1946900957 2.0766246590 -0.5016613913 + CARBON 6.0 -3.6420369984 0.9502002401 -0.0849277606 + CARBON 6.0 0.6889254388 -0.2180517081 0.1551091100 + CARBON 6.0 0.0603548366 0.9456275686 -0.3332822213 + OXYGEN 8.0 0.6054722695 -2.4629661031 1.0151143374 + OXYGEN 8.0 -1.9198150684 1.0810737453 1.6475151695 + OXYGEN 8.0 -1.3198890589 -1.5652429560 0.2046335958 + CARBON 6.0 0.0254598488 -1.4922785682 0.5070544607 + CARBON 6.0 -2.2530828691 1.0200313012 0.4701084116 + OXYGEN 8.0 -1.3239455049 1.0279474083 -0.5862953059 + HYDROGEN 1.0 -1.6570319465 -2.4434408116 0.4868988022 + HYDROGEN 1.0 2.5640410123 -1.0868153743 0.7047246133 + HYDROGEN 1.0 0.2837078869 2.9487137789 -1.0391141441 + HYDROGEN 1.0 3.9148539688 0.9295842351 0.1313596506 + HYDROGEN 1.0 2.7680707408 2.9610407638 -0.7597074794 + HYDROGEN 1.0 -3.7525406907 0.0250946024 -0.6593982575 + HYDROGEN 1.0 -4.3649440046 0.9742958497 0.7308001355 + HYDROGEN 1.0 -3.8220675397 1.7863633576 -0.7682795304 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479890 1.0837492 + 2 STRETCH 1 6 2.6648071 1.4101553 + 3 STRETCH 1 3 2.6315691 1.3925665 + 4 STRETCH 2 7 2.6389498 1.3964722 + 5 STRETCH 2 4 2.6383917 1.3961769 + 6 STRETCH 2 16 2.0475850 1.0835354 + 7 STRETCH 3 4 2.6479214 1.4012198 + 8 STRETCH 3 17 2.0494125 1.0845025 + 9 STRETCH 4 18 2.0506313 1.0851475 + 10 STRETCH 5 20 2.0602236 1.0902234 + 11 STRETCH 5 12 2.8296305 1.4973761 + 12 STRETCH 5 21 2.0688395 1.0947828 + 13 STRETCH 5 19 2.0684066 1.0945537 + 14 STRETCH 6 11 2.7950742 1.4790897 + 15 STRETCH 6 7 2.6642969 1.4098853 + 16 STRETCH 7 13 2.6638298 1.4096381 + 17 STRETCH 8 11 2.3426304 1.2396667 + 18 STRETCH 9 12 2.3152655 1.2251858 + 19 STRETCH 10 14 1.8559480 0.9821255 + 20 STRETCH 10 11 2.6094275 1.3808497 + 21 STRETCH 12 13 2.6586421 1.4068929 + 22 BEND 1 3 17 2.0946595 120.0151517 + 23 BEND 1 3 4 2.0879646 119.6315577 + 24 BEND 1 6 11 2.0192820 115.6963375 + 25 BEND 1 6 7 2.0576594 117.8952008 + 26 BEND 2 7 13 2.0219244 115.8477323 + 27 BEND 2 4 3 2.0927339 119.9048190 + 28 BEND 2 7 6 2.1089218 120.8323213 + 29 BEND 2 4 18 2.0903237 119.7667238 + 30 BEND 3 1 6 2.1204822 121.4946825 + 31 BEND 3 1 15 2.1124882 121.0366585 + 32 BEND 3 4 18 2.1001092 120.3273909 + 33 BEND 4 3 17 2.1005581 120.3531142 + 34 BEND 4 2 16 2.1194164 121.4336175 + 35 BEND 4 2 7 2.0984645 120.2331596 + 36 BEND 5 12 13 1.9119042 109.5440409 + 37 BEND 5 12 9 2.2279413 127.6516324 + 38 BEND 6 11 8 2.1678594 124.2091938 + 39 BEND 6 7 13 2.1509982 123.2431210 + 40 BEND 6 1 15 2.0502075 117.4682370 + 41 BEND 6 11 10 2.0157762 115.4954684 + 42 BEND 7 13 12 2.1099911 120.8935849 + 43 BEND 7 6 11 2.2061911 126.4054390 + 44 BEND 7 2 16 2.0653043 118.3332200 + 45 BEND 8 11 10 2.0992890 120.2803981 + 46 BEND 9 12 13 2.1432207 122.7975008 + 47 BEND 11 10 14 1.8952150 108.5878220 + 48 BEND 12 5 19 1.9045681 109.1237156 + 49 BEND 12 5 21 1.9265404 110.3826330 + 50 BEND 12 5 20 1.9141995 109.6755522 + 51 BEND 19 5 21 1.8768804 107.5373243 + 52 BEND 19 5 20 1.9224347 110.1473926 + 53 BEND 20 5 21 1.9188950 109.9445859 + 54 TORSION 1 6 7 13 3.1004284 177.6414593 + 55 TORSION 1 3 4 18 -3.1378461 -179.7853407 + 56 TORSION 1 6 7 2 0.0168051 0.9628636 + 57 TORSION 1 3 4 2 0.0103177 0.5911597 + 58 TORSION 1 6 11 10 -3.0204460 -173.0588070 + 59 TORSION 1 6 11 8 0.0965846 5.5338895 + 60 TORSION 2 7 6 11 -3.1132264 -178.3747341 + 61 TORSION 2 4 3 17 -3.1339412 -179.5616052 + 62 TORSION 2 7 13 12 -1.9845547 -113.7066106 + 63 TORSION 3 1 6 7 -0.0139426 -0.7988529 + 64 TORSION 3 4 2 16 3.1344973 179.5934646 + 65 TORSION 3 4 2 7 -0.0074461 -0.4266299 + 66 TORSION 3 1 6 11 3.1173241 178.6095136 + 67 TORSION 4 2 7 13 -3.0941195 -177.2799908 + 68 TORSION 4 3 1 15 3.1379319 179.7902569 + 69 TORSION 4 2 7 6 -0.0063952 -0.3664207 + 70 TORSION 4 3 1 6 0.0005688 0.0325916 + 71 TORSION 5 12 13 7 -3.0226029 -173.1823897 + 72 TORSION 6 11 10 14 -3.1318205 -179.4400979 + 73 TORSION 6 7 13 12 1.2123453 69.4622669 + 74 TORSION 6 7 2 16 3.1348574 179.6141003 + 75 TORSION 6 1 3 17 -3.1383667 -179.8151667 + 76 TORSION 7 6 11 10 0.1098075 6.2915085 + 77 TORSION 7 6 11 8 -3.0563472 -175.1157951 + 78 TORSION 7 2 4 18 3.1406806 179.9477454 + 79 TORSION 7 6 1 15 3.1317345 179.4351707 + 80 TORSION 7 13 12 9 0.1344215 7.7017827 + 81 TORSION 8 11 10 14 0.0332937 1.9075859 + 82 TORSION 9 12 5 19 -2.0940908 -119.9825652 + 83 TORSION 9 12 5 21 2.1300678 122.0438962 + 84 TORSION 9 12 5 20 0.0132221 0.7575725 + 85 TORSION 11 6 1 15 -0.0201841 -1.1564628 + 86 TORSION 11 6 7 13 -0.0296032 -1.6961384 + 87 TORSION 13 12 5 19 1.0638858 60.9561658 + 88 TORSION 13 12 5 21 -0.9951409 -57.0173728 + 89 TORSION 13 12 5 20 -3.1119866 -178.3036964 + 90 TORSION 13 7 2 16 0.0471331 2.7005302 + 91 TORSION 15 1 3 17 -0.0010036 -0.0575013 + 92 TORSION 16 2 4 18 -0.0005613 -0.0321602 + 93 TORSION 17 3 4 18 0.0010803 0.0618943 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7858403 * 1.3925665 * 2.4149899 * 5.8578826 + 2 CARB 2.7858403 * 0.0000000 2.4214552 * 1.3961769 * 4.6266399 + 3 CARB 1.3925665 * 2.4214552 * 0.0000000 1.4012198 * 6.4812126 + 4 CARB 2.4149899 * 1.3961769 * 1.4012198 * 0.0000000 5.9590169 + 5 CARB 5.8578826 4.6266399 6.4812126 5.9590169 0.0000000 + 6 CARB 1.4101553 * 2.4405135 * 2.4453151 * 2.8220940 * 4.4921783 + 7 CARB 2.4159173 * 1.3964722 * 2.7979480 * 2.4213411 * 3.7107150 + 8 OXYG 2.8004549 * 4.8454923 4.1928575 5.0432238 5.5588787 + 9 OXYG 4.4107020 3.7101418 5.0383835 4.7475503 2.4463309 * + 10 OXYG 3.6771186 4.3075909 4.8575785 5.1102171 3.4356471 + 11 CARB 2.4464279 * 3.8378951 3.7514650 4.2965262 4.4459733 + 12 CARB 4.5106701 3.4306305 5.1142560 4.6736934 1.4973761 * + 13 OXYG 3.7361137 2.3777488 * 4.2043458 3.6725582 2.3729649 * + 14 HYDR 4.3739644 5.2767133 5.6458780 6.0202995 3.9729121 + 15 HYDR 1.0837492 * 3.8693557 2.1610165 * 3.4057510 6.5793911 + 16 HYDR 3.8690960 1.0835354 * 3.4133251 2.1682361 * 4.5073275 + 17 HYDR 2.1508883 * 3.4064006 1.0845025 * 2.1622630 * 7.5600136 + 18 HYDR 3.4010757 2.1520260 * 2.1625253 * 1.0851475 * 6.7519100 + 19 HYDR 5.9272069 5.0013211 6.6862975 6.2931082 1.0945537 * + 20 HYDR 6.5714503 5.4693449 7.2408750 6.7648274 1.0902234 * + 21 HYDR 6.3277344 4.6401969 6.7582268 6.0296525 1.0947828 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101553 * 2.4159173 * 2.8004549 * 4.4107020 3.6771186 + 2 CARB 2.4405135 * 1.3964722 * 4.8454923 3.7101418 4.3075909 + 3 CARB 2.4453151 * 2.7979480 * 4.1928575 5.0383835 4.8575785 + 4 CARB 2.8220940 * 2.4213411 * 5.0432238 4.7475503 5.1102171 + 5 CARB 4.4921783 3.7107150 5.5588787 2.4463309 * 3.4356471 + 6 CARB 0.0000000 1.4098853 * 2.4054551 * 3.2742220 2.4192380 * + 7 CARB 1.4098853 * 0.0000000 3.7059192 2.8041000 * 2.9152869 * + 8 OXYG 2.4054551 * 3.7059192 0.0000000 4.3974112 2.2737199 * + 9 OXYG 3.2742220 2.8041000 * 4.3974112 0.0000000 3.0732410 + 10 OXYG 2.4192380 * 2.9152869 * 2.2737199 * 3.0732410 0.0000000 + 11 CARB 1.4790897 * 2.5789086 * 1.2396667 * 3.4215329 1.3808497 * + 12 CARB 3.2074113 2.4500952 * 4.5386826 1.2251858 * 2.7613349 * + 13 OXYG 2.4806942 * 1.4096381 * 4.2980976 2.3125294 * 2.7111291 * + 14 HYDR 3.2505318 3.8868881 2.3234281 * 3.7199850 0.9821255 * + 15 HYDR 2.1384307 * 3.3877318 2.4137365 * 5.0688818 3.9451105 + 16 HYDR 3.4086323 2.1355186 * 5.7973844 3.9448156 4.9491653 + 17 HYDR 3.4240688 3.8824365 4.8210401 6.0303432 5.7993160 + 18 HYDR 3.9072194 3.4022719 6.1030054 5.5951113 6.1748371 + 19 HYDR 4.5220752 3.9359757 5.2902472 3.1298282 3.0320816 + 20 HYDR 5.2244339 4.5515231 6.0498465 2.6135079 * 3.9998085 + 21 HYDR 5.0218905 3.9961560 6.3906497 3.1546889 4.2942662 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4464279 * 4.5106701 3.7361137 4.3739644 1.0837492 * + 2 CARB 3.8378951 3.4306305 2.3777488 * 5.2767133 3.8693557 + 3 CARB 3.7514650 5.1142560 4.2043458 5.6458780 2.1610165 * + 4 CARB 4.2965262 4.6736934 3.6725582 6.0202995 3.4057510 + 5 CARB 4.4459733 1.4973761 * 2.3729649 * 3.9729121 6.5793911 + 6 CARB 1.4790897 * 3.2074113 2.4806942 * 3.2505318 2.1384307 * + 7 CARB 2.5789086 * 2.4500952 * 1.4096381 * 3.8868881 3.3877318 + 8 OXYG 1.2396667 * 4.5386826 4.2980976 2.3234281 * 2.4137365 * + 9 OXYG 3.4215329 1.2251858 * 2.3125294 * 3.7199850 5.0688818 + 10 OXYG 1.3808497 * 2.7613349 * 2.7111291 * 0.9821255 * 3.9451105 + 11 CARB 0.0000000 3.3918760 3.0606940 1.9328462 * 2.5783460 * + 12 CARB 3.3918760 0.0000000 1.4068929 * 3.5144271 5.2629393 + 13 OXYG 3.0606940 1.4068929 * 0.0000000 3.6487297 4.6103572 + 14 HYDR 1.9328462 * 3.5144271 3.6487297 0.0000000 4.4390695 + 15 HYDR 2.5783460 * 5.2629393 4.6103572 4.4390695 0.0000000 + 16 HYDR 4.7095374 3.5260284 2.5453758 * 5.9304737 4.9524124 + 17 HYDR 4.5971679 6.1778942 5.2886410 6.5230069 2.4938545 * + 18 HYDR 5.3813245 5.5219515 4.5289644 7.0953493 4.3094465 + 19 HYDR 4.2351294 2.1246313 * 2.6285228 * 3.4349412 6.5571625 + 20 HYDR 5.0408033 2.1283819 * 3.3144065 4.3672874 7.2290866 + 21 HYDR 5.2133901 2.1406967 * 2.6170454 * 4.9146816 7.1559262 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690960 2.1508883 * 3.4010757 5.9272069 6.5714503 + 2 CARB 1.0835354 * 3.4064006 2.1520260 * 5.0013211 5.4693449 + 3 CARB 3.4133251 1.0845025 * 2.1625253 * 6.6862975 7.2408750 + 4 CARB 2.1682361 * 2.1622630 * 1.0851475 * 6.2931082 6.7648274 + 5 CARB 4.5073275 7.5600136 6.7519100 1.0945537 * 1.0902234 * + 6 CARB 3.4086323 3.4240688 3.9072194 4.5220752 5.2244339 + 7 CARB 2.1355186 * 3.8824365 3.4022719 3.9359757 4.5515231 + 8 OXYG 5.7973844 4.8210401 6.1030054 5.2902472 6.0498465 + 9 OXYG 3.9448156 6.0303432 5.5951113 3.1298282 2.6135079 * + 10 OXYG 4.9491653 5.7993160 6.1748371 3.0320816 3.9998085 + 11 CARB 4.7095374 4.5971679 5.3813245 4.2351294 5.0408033 + 12 CARB 3.5260284 6.1778942 5.5219515 2.1246313 * 2.1283819 * + 13 OXYG 2.5453758 * 5.2886410 4.5289644 2.6285228 * 3.3144065 + 14 HYDR 5.9304737 6.5230069 7.0953493 3.4349412 4.3672874 + 15 HYDR 4.9524124 2.4938545 * 4.3094465 6.5571625 7.2290866 + 16 HYDR 0.0000000 4.3164934 2.5000558 * 4.9983033 5.3517181 + 17 HYDR 4.3164934 0.0000000 2.4971840 * 7.7609497 8.3015892 + 18 HYDR 2.5000558 * 2.4971840 * 0.0000000 7.1517980 7.5530568 + 19 HYDR 4.9983033 7.7609497 7.1517980 0.0000000 1.7912768 * + 20 HYDR 5.3517181 8.3015892 7.5530568 1.7912768 * 0.0000000 + 21 HYDR 4.2757224 7.8360306 6.6940170 1.7660002 * 1.7892480 * + + 21 HYDR + + 1 CARB 6.3277344 + 2 CARB 4.6401969 + 3 CARB 6.7582268 + 4 CARB 6.0296525 + 5 CARB 1.0947828 * + 6 CARB 5.0218905 + 7 CARB 3.9961560 + 8 OXYG 6.3906497 + 9 OXYG 3.1546889 + 10 OXYG 4.2942662 + 11 CARB 5.2133901 + 12 CARB 2.1406967 * + 13 OXYG 2.6170454 * + 14 HYDR 4.9146816 + 15 HYDR 7.1559262 + 16 HYDR 4.2757224 + 17 HYDR 7.8360306 + 18 HYDR 6.6940170 + 19 HYDR 1.7660002 * + 20 HYDR 1.7892480 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5871.6 ( 97.9 MIN) + TOTAL WALL CLOCK TIME= 5871.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5871.6 ( 97.9 MIN) + TOTAL WALL CLOCK TIME= 5872.0 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448208367 -648.1448208367 0.004420189 0.001211773 0.000000000 1.000000000 25814099 595073 + 2 1 0 -648.1448515055 -0.0000306688 0.002030881 0.000747294 0.000000000 1.000000000 23817078 729003 + 3 2 0 -648.1448473308 0.0000041746 0.001152167 0.001218162 0.000000000 1.000000000 22465354 769582 + 4 3 0 -648.1448556221 -0.0000082912 0.000300684 0.000139856 0.000000000 1.000000000 21876786 785820 + 5 4 0 -648.1448558806 -0.0000002585 0.000047343 0.000030310 0.000000000 1.000000000 19961158 834330 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464810550 -0.0016251744 0.004337730 0.001228176 25814029 595089 + 7 6 0 -648.1465103988 -0.0000293438 0.002027352 0.000751659 23812153 729384 + 8 7 0 -648.1465063152 0.0000040836 0.001166429 0.001214390 22452046 769827 + 9 8 0 -648.1465144943 -0.0000081791 0.000297799 0.000139480 21842001 786574 + 10 9 0 -648.1465147583 -0.0000002640 0.000050402 0.000030773 20020048 833013 + 11 10 0 -648.1465147714 -0.0000000131 0.000031800 0.000023020 18698120 862698 + 12 11 0 -648.1465147749 -0.0000000035 0.000010273 0.000010787 17334541 894129 + 13 12 0 -648.1465147754 -0.0000000005 0.000003191 0.000003183 15803769 926320 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465147754 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219340812 + TOTAL ELECTRON NUMBER = 94.0001697066 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.77 TOTAL CPU TIME = 6013.4 ( 100.2 MIN) + TOTAL WALL CLOCK TIME= 6013.7 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 6013.6 ( 100.2 MIN) + TOTAL WALL CLOCK TIME= 6013.9 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 6047.4 ( 100.8 MIN) + TOTAL WALL CLOCK TIME= 6047.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 6050.7 ( 100.8 MIN) + TOTAL WALL CLOCK TIME= 6051.0 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 33 ENERGY= -648.1465148 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000155 -0.0000593 -0.0001407 + 2 CARBON 6.0 0.0000501 0.0000211 -0.0000223 + 3 CARBON 6.0 0.0000174 -0.0001097 0.0001047 + 4 CARBON 6.0 -0.0001118 0.0000755 -0.0000676 + 5 CARBON 6.0 -0.0000326 -0.0000299 0.0000083 + 6 CARBON 6.0 -0.0000383 0.0000645 -0.0000461 + 7 CARBON 6.0 0.0000646 -0.0000835 0.0000986 + 8 OXYGEN 8.0 -0.0000064 0.0000004 -0.0000250 + 9 OXYGEN 8.0 0.0000061 0.0000613 -0.0000123 + 10 OXYGEN 8.0 0.0000033 -0.0000248 -0.0000581 + 11 CARBON 6.0 -0.0000226 0.0000283 0.0001413 + 12 CARBON 6.0 0.0000020 0.0000369 0.0000320 + 13 OXYGEN 8.0 -0.0000227 -0.0000370 -0.0000466 + 14 HYDROGEN 1.0 -0.0000065 0.0000006 0.0000096 + 15 HYDROGEN 1.0 0.0000166 0.0000266 0.0000282 + 16 HYDROGEN 1.0 -0.0000106 -0.0000073 0.0000058 + 17 HYDROGEN 1.0 0.0000025 0.0000460 -0.0000205 + 18 HYDROGEN 1.0 0.0000533 -0.0000294 0.0000217 + 19 HYDROGEN 1.0 0.0000258 0.0000307 -0.0000477 + 20 HYDROGEN 1.0 0.0000042 -0.0000396 0.0000023 + 21 HYDROGEN 1.0 -0.0000101 0.0000287 0.0000344 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7016248 -0.0000125 + 2 SYM.CRD. 1.0765668 0.0000053 + 3 SYM.CRD. 0.1356457 0.0000104 + 4 SYM.CRD. -0.8751459 -0.0000148 + 5 SYM.CRD. 1.4579243 -0.0000055 + 6 SYM.CRD. -2.9214286 -0.0000143 + 7 SYM.CRD. 0.8470615 0.0000354 + 8 SYM.CRD. 0.2401798 -0.0000591 + 9 SYM.CRD. 1.5163233 0.0000029 + 10 SYM.CRD. 0.8205120 0.0000172 + 11 SYM.CRD. 0.2649844 0.0000171 + 12 SYM.CRD. -0.8960882 -0.0000091 + 13 SYM.CRD. -3.0868157 0.0000362 + 14 SYM.CRD. 0.2021424 0.0000290 + 15 SYM.CRD. 1.3283876 -0.0000167 + 16 SYM.CRD. 1.6466374 0.0000587 + 17 SYM.CRD. 0.5131965 0.0000068 + 18 SYM.CRD. -0.6918771 -0.0000295 + 19 SYM.CRD. 0.1417017 -0.0000489 + 20 SYM.CRD. -1.6030951 0.0000263 + 21 SYM.CRD. -1.1462730 -0.0000173 + 22 SYM.CRD. -1.3187623 -0.0000289 + 23 SYM.CRD. -1.3502013 0.0000038 + 24 SYM.CRD. 0.9421725 0.0000267 + 25 SYM.CRD. -0.0850274 -0.0000109 + 26 SYM.CRD. -0.3142260 0.0000040 + 27 SYM.CRD. 2.6118922 -0.0000075 + 28 SYM.CRD. 0.2428095 -0.0000680 + 29 SYM.CRD. -0.7797257 -0.0000326 + 30 SYM.CRD. -2.1535490 -0.0000180 + 31 SYM.CRD. -0.6139776 0.0000035 + 32 SYM.CRD. -0.6430360 -0.0000276 + 33 SYM.CRD. 0.4961673 -0.0000040 + 34 SYM.CRD. -0.0044824 0.0000288 + 35 SYM.CRD. -0.6090675 -0.0000661 + 36 SYM.CRD. 0.5630963 -0.0000347 + 37 SYM.CRD. -0.0535332 -0.0000072 + 38 SYM.CRD. 0.2186828 0.0000115 + 39 SYM.CRD. 0.0092972 0.0000055 + 40 SYM.CRD. 0.1397857 0.0000126 + 41 SYM.CRD. 0.0629110 0.0000724 + 42 SYM.CRD. -0.4379528 -0.0000403 + 43 SYM.CRD. 0.1939561 0.0000570 + 44 SYM.CRD. -0.0045277 0.0000078 + 45 SYM.CRD. 0.1715965 -0.0000205 + 46 SYM.CRD. 0.1212235 0.0000830 + 47 SYM.CRD. 0.0436732 -0.0000263 + 48 SYM.CRD. 1.0068911 -0.0000571 + 49 SYM.CRD. -0.1200613 0.0000129 + 50 SYM.CRD. -0.3548961 -0.0000119 + 51 SYM.CRD. -0.6304765 -0.0000556 + 52 SYM.CRD. 0.4244029 -0.0000176 + 53 SYM.CRD. 0.5102499 0.0000135 + 54 SYM.CRD. -0.2207858 0.0000076 + 55 SYM.CRD. 0.5508641 -0.0000502 + 56 SYM.CRD. 0.3521778 -0.0000315 + 57 SYM.CRD. 0.2722139 -0.0000015 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001390 RMS GRADIENT = 0.0000497 + + NSERCH: 33 E= -648.1465147754 GRAD. MAX= 0.0001390 R.M.S.= 0.0000497 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004100 + PREDICTED ENERGY CHANGE WAS -0.0000002826 RATIO= 1.450 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005568 + RADIUS OF STEP TAKEN= 0.00557 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000457 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890693472 -0.1919125014 0.3198350859 + CARBON 6.0 0.8078569580 2.0788592684 -0.6612965227 + CARBON 6.0 2.8387430989 0.9366324549 -0.0023695398 + CARBON 6.0 2.1949718866 2.0764966751 -0.5018009704 + CARBON 6.0 -3.6419479728 0.9493668597 -0.0848472116 + CARBON 6.0 0.6888568312 -0.2178862095 0.1553037631 + CARBON 6.0 0.0603914327 0.9459183643 -0.3331763309 + OXYGEN 8.0 0.6051539352 -2.4627978369 1.0152553044 + OXYGEN 8.0 -1.9198746317 1.0809894497 1.6476111131 + OXYGEN 8.0 -1.3199387820 -1.5650376288 0.2042357880 + CARBON 6.0 0.0252471421 -1.4920158874 0.5072677530 + CARBON 6.0 -2.2530271496 1.0197997925 0.4701623253 + OXYGEN 8.0 -1.3238753138 1.0283607787 -0.5861314494 + HYDROGEN 1.0 -1.6569983305 -2.4435431906 0.4855949754 + HYDROGEN 1.0 2.5639432147 -1.0868196265 0.7047461009 + HYDROGEN 1.0 0.2842211503 2.9488127640 -1.0394966282 + HYDROGEN 1.0 3.9149371026 0.9290588757 0.1313946048 + HYDROGEN 1.0 2.7682075749 2.9609582575 -0.7600129166 + HYDROGEN 1.0 -3.7525792667 0.0232601465 -0.6577009124 + HYDROGEN 1.0 -4.3648853771 0.9750564471 0.7308053335 + HYDROGEN 1.0 -3.8217498005 1.7843027413 -0.7697384068 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479961 1.0837529 + 2 STRETCH 1 6 2.6646747 1.4100852 + 3 STRETCH 1 3 2.6317040 1.3926379 + 4 STRETCH 2 7 2.6388064 1.3963963 + 5 STRETCH 2 4 2.6385422 1.3962565 + 6 STRETCH 2 16 2.0475849 1.0835354 + 7 STRETCH 3 4 2.6477506 1.4011294 + 8 STRETCH 3 17 2.0494109 1.0845016 + 9 STRETCH 4 18 2.0506312 1.0851474 + 10 STRETCH 5 20 2.0602239 1.0902236 + 11 STRETCH 5 12 2.8296067 1.4973635 + 12 STRETCH 5 21 2.0688164 1.0947706 + 13 STRETCH 5 19 2.0684294 1.0945658 + 14 STRETCH 6 11 2.7950465 1.4790750 + 15 STRETCH 6 7 2.6644618 1.4099726 + 16 STRETCH 7 13 2.6637613 1.4096019 + 17 STRETCH 8 11 2.3426207 1.2396616 + 18 STRETCH 9 12 2.3152964 1.2252022 + 19 STRETCH 10 14 1.8559227 0.9821121 + 20 STRETCH 10 11 2.6093864 1.3808279 + 21 STRETCH 12 13 2.6585113 1.4068237 + 22 BEND 1 3 17 2.0943866 119.9995109 + 23 BEND 1 3 4 2.0879307 119.6296161 + 24 BEND 1 6 11 2.0193090 115.6978819 + 25 BEND 1 6 7 2.0576281 117.8934033 + 26 BEND 2 7 13 2.0219926 115.8516398 + 27 BEND 2 4 3 2.0927236 119.9042319 + 28 BEND 2 7 6 2.1088868 120.8303115 + 29 BEND 2 4 18 2.0900553 119.7513499 + 30 BEND 3 1 6 2.1205464 121.4983571 + 31 BEND 3 1 15 2.1123341 121.0278286 + 32 BEND 3 4 18 2.1003875 120.3433392 + 33 BEND 4 3 17 2.1008650 120.3706959 + 34 BEND 4 2 16 2.1192074 121.4216393 + 35 BEND 4 2 7 2.0985140 120.2359939 + 36 BEND 5 12 13 1.9119894 109.5489211 + 37 BEND 5 12 9 2.2278465 127.6462003 + 38 BEND 6 11 8 2.1678666 124.2096078 + 39 BEND 6 7 13 2.1509627 123.2410849 + 40 BEND 6 1 15 2.0502996 117.4735159 + 41 BEND 6 11 10 2.0157510 115.4940243 + 42 BEND 7 13 12 2.1100499 120.8969518 + 43 BEND 7 6 11 2.2061922 126.4054997 + 44 BEND 7 2 16 2.0654637 118.3423540 + 45 BEND 8 11 10 2.0992934 120.2806520 + 46 BEND 9 12 13 2.1432277 122.7978989 + 47 BEND 11 10 14 1.8952310 108.5887381 + 48 BEND 12 5 19 1.9044950 109.1195272 + 49 BEND 12 5 21 1.9266099 110.3866188 + 50 BEND 12 5 20 1.9141731 109.6740407 + 51 BEND 19 5 21 1.8768155 107.5336073 + 52 BEND 19 5 20 1.9224687 110.1493400 + 53 BEND 20 5 21 1.9189549 109.9480183 + 54 TORSION 1 6 7 13 3.1001410 177.6249931 + 55 TORSION 1 3 4 18 -3.1376923 -179.7765253 + 56 TORSION 1 6 7 2 0.0165677 0.9492574 + 57 TORSION 1 3 4 2 0.0105120 0.6022911 + 58 TORSION 1 6 11 10 -3.0195897 -173.0097475 + 59 TORSION 1 6 11 8 0.0968110 5.5468618 + 60 TORSION 2 7 6 11 -3.1131017 -178.3675873 + 61 TORSION 2 4 3 17 -3.1337533 -179.5508388 + 62 TORSION 2 7 13 12 -1.9852891 -113.7486891 + 63 TORSION 3 1 6 7 -0.0135026 -0.7736394 + 64 TORSION 3 4 2 16 3.1348797 179.6153757 + 65 TORSION 3 4 2 7 -0.0074433 -0.4264669 + 66 TORSION 3 1 6 11 3.1174405 178.6161840 + 67 TORSION 4 2 7 13 -3.0940480 -177.2758943 + 68 TORSION 4 3 1 15 3.1381818 179.8045703 + 69 TORSION 4 2 7 6 -0.0063732 -0.3651556 + 70 TORSION 4 3 1 6 0.0001458 0.0083538 + 71 TORSION 5 12 13 7 -3.0219558 -173.1453156 + 72 TORSION 6 11 10 14 -3.1329661 -179.5057321 + 73 TORSION 6 7 13 12 1.2116615 69.4230881 + 74 TORSION 6 7 2 16 3.1345114 179.5942745 + 75 TORSION 6 1 3 17 -3.1387843 -179.8390922 + 76 TORSION 7 6 11 10 0.1103082 6.3201936 + 77 TORSION 7 6 11 8 -3.0564764 -175.1231971 + 78 TORSION 7 2 4 18 3.1407216 179.9500921 + 79 TORSION 7 6 1 15 3.1315253 179.4231830 + 80 TORSION 7 13 12 9 0.1352421 7.7488038 + 81 TORSION 8 11 10 14 0.0327512 1.8765063 + 82 TORSION 9 12 5 19 -2.0922151 -119.8750926 + 83 TORSION 9 12 5 21 2.1320258 122.1560822 + 84 TORSION 9 12 5 20 0.0150779 0.8638990 + 85 TORSION 11 6 1 15 -0.0207169 -1.1869936 + 86 TORSION 11 6 7 13 -0.0295284 -1.6918516 + 87 TORSION 13 12 5 19 1.0659446 61.0741256 + 88 TORSION 13 12 5 21 -0.9929998 -56.8946996 + 89 TORSION 13 12 5 20 -3.1099478 -178.1868828 + 90 TORSION 13 7 2 16 0.0468365 2.6835358 + 91 TORSION 15 1 3 17 -0.0007483 -0.0428757 + 92 TORSION 16 2 4 18 -0.0001408 -0.0080652 + 93 TORSION 17 3 4 18 0.0012277 0.0703448 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857726 * 1.3926379 * 2.4149496 * 5.8575461 + 2 CARB 2.7857726 * 0.0000000 2.4214387 * 1.3962565 * 4.6269656 + 3 CARB 1.3926379 * 2.4214387 * 0.0000000 1.4011294 * 6.4812284 + 4 CARB 2.4149496 * 1.3962565 * 1.4011294 * 0.0000000 5.9593545 + 5 CARB 5.8575461 4.6269656 6.4812284 5.9593545 0.0000000 + 6 CARB 1.4100852 * 2.4404993 * 2.4453599 * 2.8221201 * 4.4917728 + 7 CARB 2.4159092 * 1.3963963 * 2.7979917 * 2.4213788 * 3.7106598 + 8 OXYG 2.8004525 * 4.8454684 4.1929235 5.0432307 5.5579644 + 9 OXYG 4.4107710 3.7104337 5.0386226 4.7479436 2.4462774 * + 10 OXYG 3.6769787 4.3075104 4.8575378 5.1101719 3.4347526 + 11 CARB 2.4463773 * 3.8378601 3.7515094 4.2965343 4.4451400 + 12 CARB 4.5105041 3.4308625 5.1143257 4.6739722 1.4973635 * + 13 OXYG 3.7360452 2.3777046 * 4.2043530 3.6725994 2.3729700 * + 14 HYDR 4.3738244 5.2766463 5.6458292 6.0202480 3.9720609 + 15 HYDR 1.0837529 * 3.8692938 2.1609919 * 3.4056520 6.5789512 + 16 HYDR 3.8690328 1.0835354 * 3.4132220 2.1681837 * 4.5082084 + 17 HYDR 2.1507858 * 3.4065154 1.0845016 * 2.1623669 * 7.5600056 + 18 HYDR 3.4011608 2.1519336 * 2.1626127 * 1.0851474 * 6.7522176 + 19 HYDR 5.9267811 5.0023074 6.6864967 6.2939217 1.0945658 * + 20 HYDR 6.5714720 5.4693319 7.2409450 6.7649254 1.0902236 * + 21 HYDR 6.3269566 4.6402351 6.7579261 6.0297685 1.0947706 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100852 * 2.4159092 * 2.8004525 * 4.4107710 3.6769787 + 2 CARB 2.4404993 * 1.3963963 * 4.8454684 3.7104337 4.3075104 + 3 CARB 2.4453599 * 2.7979917 * 4.1929235 5.0386226 4.8575378 + 4 CARB 2.8221201 * 2.4213788 * 5.0432307 4.7479436 5.1101719 + 5 CARB 4.4917728 3.7106598 5.5579644 2.4462774 * 3.4347526 + 6 CARB 0.0000000 1.4099726 * 2.4054420 * 3.2740707 2.4191881 * + 7 CARB 1.4099726 * 0.0000000 3.7059925 2.8041428 * 2.9153084 * + 8 OXYG 2.4054420 * 3.7059925 0.0000000 4.3970526 2.2736992 * + 9 OXYG 3.2740707 2.8041428 * 4.3970526 0.0000000 3.0732254 + 10 OXYG 2.4191881 * 2.9153084 * 2.2736992 * 3.0732254 0.0000000 + 11 CARB 1.4790750 * 2.5789736 * 1.2396616 * 3.4211457 1.3808279 * + 12 CARB 3.2071302 2.4500443 * 4.5381507 1.2252022 * 2.7609338 * + 13 OXYG 2.4807153 * 1.4096019 * 4.2981138 2.3124858 * 2.7111642 * + 14 HYDR 3.2504888 3.8869350 2.3234121 * 3.7204456 0.9821121 * + 15 HYDR 2.1384296 * 3.3877837 2.4138325 * 5.0688276 3.9450909 + 16 HYDR 3.4087036 2.1355501 * 5.7974592 3.9455481 4.9492469 + 17 HYDR 3.4239814 3.8824777 4.8208471 6.0305077 5.7991162 + 18 HYDR 3.9072441 3.4021822 6.1030737 5.5954491 6.1747352 + 19 HYDR 4.5216681 3.9364146 5.2885826 3.1292269 3.0304066 + 20 HYDR 5.2244258 4.5514812 6.0498797 2.6133948 * 4.0001316 + 21 HYDR 5.0209596 3.9955595 6.3891739 3.1552112 4.2925243 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4463773 * 4.5105041 3.7360452 4.3738244 1.0837529 * + 2 CARB 3.8378601 3.4308625 2.3777046 * 5.2766463 3.8692938 + 3 CARB 3.7515094 5.1143257 4.2043530 5.6458292 2.1609919 * + 4 CARB 4.2965343 4.6739722 3.6725994 6.0202480 3.4056520 + 5 CARB 4.4451400 1.4973635 * 2.3729700 * 3.9720609 6.5789512 + 6 CARB 1.4790750 * 3.2071302 2.4807153 * 3.2504888 2.1384296 * + 7 CARB 2.5789736 * 2.4500443 * 1.4096019 * 3.8869350 3.3877837 + 8 OXYG 1.2396616 * 4.5381507 4.2981138 2.3234121 * 2.4138325 * + 9 OXYG 3.4211457 1.2252022 * 2.3124858 * 3.7204456 5.0688276 + 10 OXYG 1.3808279 * 2.7609338 * 2.7111642 * 0.9821121 * 3.9450909 + 11 CARB 0.0000000 3.3913314 3.0607110 1.9328279 * 2.5784025 * + 12 CARB 3.3913314 0.0000000 1.4068237 * 3.5142898 5.2627064 + 13 OXYG 3.0607110 1.4068237 * 0.0000000 3.6487924 4.6103672 + 14 HYDR 1.9328279 * 3.5142898 3.6487924 0.0000000 4.4390397 + 15 HYDR 2.5784025 * 5.2627064 4.6103672 4.4390397 0.0000000 + 16 HYDR 4.7096185 3.5267251 2.5455157 * 5.9305767 4.9523574 + 17 HYDR 4.5970177 6.1779269 5.2886539 6.5227576 2.4935281 * + 18 HYDR 5.3813391 5.5221577 4.5288310 7.0952535 4.3094952 + 19 HYDR 4.2338146 2.1245760 * 2.6294396 * 3.4327400 6.5564468 + 20 HYDR 5.0408014 2.1283519 * 3.3143485 4.3680206 7.2291547 + 21 HYDR 5.2119472 2.1407264 * 2.6162066 * 4.9129108 7.1550348 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690328 2.1507858 * 3.4011608 5.9267811 6.5714720 + 2 CARB 1.0835354 * 3.4065154 2.1519336 * 5.0023074 5.4693319 + 3 CARB 3.4132220 1.0845016 * 2.1626127 * 6.6864967 7.2409450 + 4 CARB 2.1681837 * 2.1623669 * 1.0851474 * 6.2939217 6.7649254 + 5 CARB 4.5082084 7.5600056 6.7522176 1.0945658 * 1.0902236 * + 6 CARB 3.4087036 3.4239814 3.9072441 4.5216681 5.2244258 + 7 CARB 2.1355501 * 3.8824777 3.4021822 3.9364146 4.5514812 + 8 OXYG 5.7974592 4.8208471 6.1030737 5.2885826 6.0498797 + 9 OXYG 3.9455481 6.0305077 5.5954491 3.1292269 2.6133948 * + 10 OXYG 4.9492469 5.7991162 6.1747352 3.0304066 4.0001316 + 11 CARB 4.7096185 4.5970177 5.3813391 4.2338146 5.0408014 + 12 CARB 3.5267251 6.1779269 5.5221577 2.1245760 * 2.1283519 * + 13 OXYG 2.5455157 * 5.2886539 4.5288310 2.6294396 * 3.3143485 + 14 HYDR 5.9305767 6.5227576 7.0952535 3.4327400 4.3680206 + 15 HYDR 4.9523574 2.4935281 * 4.3094952 6.5564468 7.2291547 + 16 HYDR 0.0000000 4.3165368 2.4996894 * 5.0000384 5.3519972 + 17 HYDR 4.3165368 0.0000000 2.4976411 * 7.7610534 8.3016185 + 18 HYDR 2.4996894 * 2.4976411 * 0.0000000 7.1527057 7.5529703 + 19 HYDR 5.0000384 7.7610534 7.1527057 0.0000000 1.7913081 * + 20 HYDR 5.3519972 8.3016185 7.5529703 1.7913081 * 0.0000000 + 21 HYDR 4.2764296 7.8358029 6.6941879 1.7659581 * 1.7892756 * + + 21 HYDR + + 1 CARB 6.3269566 + 2 CARB 4.6402351 + 3 CARB 6.7579261 + 4 CARB 6.0297685 + 5 CARB 1.0947706 * + 6 CARB 5.0209596 + 7 CARB 3.9955595 + 8 OXYG 6.3891739 + 9 OXYG 3.1552112 + 10 OXYG 4.2925243 + 11 CARB 5.2119472 + 12 CARB 2.1407264 * + 13 OXYG 2.6162066 * + 14 HYDR 4.9129108 + 15 HYDR 7.1550348 + 16 HYDR 4.2764296 + 17 HYDR 7.8358029 + 18 HYDR 6.6941879 + 19 HYDR 1.7659581 * + 20 HYDR 1.7892756 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 6050.7 ( 100.8 MIN) + TOTAL WALL CLOCK TIME= 6051.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 6050.7 ( 100.8 MIN) + TOTAL WALL CLOCK TIME= 6051.1 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448212083 -648.1448212083 0.004453852 0.001210460 0.000000000 1.000000000 25815050 595060 + 2 1 0 -648.1448517899 -0.0000305816 0.002006347 0.000731112 0.000000000 1.000000000 23819324 728921 + 3 2 0 -648.1448476321 0.0000041578 0.001136047 0.001203434 0.000000000 1.000000000 22456520 769799 + 4 3 0 -648.1448557681 -0.0000081359 0.000298520 0.000138300 0.000000000 1.000000000 21867931 786039 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464816372 -0.0016258691 0.004343112 0.001239333 25814932 595079 + 6 5 0 -648.1465109710 -0.0000293338 0.001997444 0.000681016 23810629 729395 + 7 6 0 -648.1465076953 0.0000032757 0.000987000 0.001090328 22432939 770654 + 8 7 0 -648.1465148530 -0.0000071578 0.000322500 0.000156489 21858994 786270 + 9 8 0 -648.1465151387 -0.0000002857 0.000048885 0.000030957 19925368 835432 + 10 9 0 -648.1465151501 -0.0000000114 0.000025341 0.000018293 18568586 865281 + 11 10 0 -648.1465151528 -0.0000000027 0.000009970 0.000009718 17330764 893875 + 12 11 0 -648.1465151534 -0.0000000007 0.000003690 0.000003529 15799098 927226 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 133.6 SECONDS ( 11.1 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465151534 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219903423 + TOTAL ELECTRON NUMBER = 94.0001665319 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 139.01 TOTAL CPU TIME = 6189.8 ( 103.2 MIN) + TOTAL WALL CLOCK TIME= 6190.1 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 6189.9 ( 103.2 MIN) + TOTAL WALL CLOCK TIME= 6190.3 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 6223.7 ( 103.7 MIN) + TOTAL WALL CLOCK TIME= 6224.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 6227.0 ( 103.8 MIN) + TOTAL WALL CLOCK TIME= 6227.4 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 34 ENERGY= -648.1465152 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000291 -0.0001096 -0.0002102 + 2 CARBON 6.0 -0.0000182 -0.0000059 0.0000128 + 3 CARBON 6.0 0.0000157 -0.0000202 0.0000871 + 4 CARBON 6.0 -0.0000372 0.0000274 -0.0000504 + 5 CARBON 6.0 -0.0000350 -0.0000363 0.0000234 + 6 CARBON 6.0 -0.0000020 0.0000234 -0.0000120 + 7 CARBON 6.0 0.0000490 -0.0000181 0.0000670 + 8 OXYGEN 8.0 -0.0000034 -0.0000010 -0.0000461 + 9 OXYGEN 8.0 0.0000009 0.0000774 -0.0000017 + 10 OXYGEN 8.0 0.0000198 -0.0000277 -0.0000515 + 11 CARBON 6.0 -0.0000531 0.0000483 0.0001984 + 12 CARBON 6.0 0.0000280 -0.0000067 -0.0000100 + 13 OXYGEN 8.0 -0.0000233 -0.0000231 -0.0000199 + 14 HYDROGEN 1.0 0.0000018 0.0000036 -0.0000117 + 15 HYDROGEN 1.0 0.0000249 0.0000358 0.0000453 + 16 HYDROGEN 1.0 0.0000064 -0.0000044 -0.0000118 + 17 HYDROGEN 1.0 -0.0000001 0.0000209 -0.0000027 + 18 HYDROGEN 1.0 0.0000301 -0.0000165 0.0000145 + 19 HYDROGEN 1.0 0.0000269 0.0000337 -0.0000523 + 20 HYDROGEN 1.0 0.0000070 -0.0000245 0.0000042 + 21 HYDROGEN 1.0 -0.0000090 0.0000238 0.0000278 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7013875 -0.0000241 + 2 SYM.CRD. 1.0765375 -0.0000003 + 3 SYM.CRD. 0.1359764 0.0000167 + 4 SYM.CRD. -0.8747745 0.0000080 + 5 SYM.CRD. 1.4579903 -0.0000091 + 6 SYM.CRD. -2.9212125 0.0000038 + 7 SYM.CRD. 0.8472958 0.0000312 + 8 SYM.CRD. 0.2407191 -0.0000531 + 9 SYM.CRD. 1.5163369 0.0000004 + 10 SYM.CRD. 0.8204781 0.0000056 + 11 SYM.CRD. 0.2648662 -0.0000005 + 12 SYM.CRD. -0.8957757 0.0000118 + 13 SYM.CRD. -3.0866724 0.0000393 + 14 SYM.CRD. 0.2020915 0.0000287 + 15 SYM.CRD. 1.3285293 -0.0000062 + 16 SYM.CRD. 1.6464117 0.0000276 + 17 SYM.CRD. 0.5134174 0.0000081 + 18 SYM.CRD. -0.6920347 -0.0000135 + 19 SYM.CRD. 0.1422667 -0.0000463 + 20 SYM.CRD. -1.6033798 0.0000204 + 21 SYM.CRD. -1.1460884 -0.0000248 + 22 SYM.CRD. -1.3190825 -0.0000556 + 23 SYM.CRD. -1.3501182 0.0000201 + 24 SYM.CRD. 0.9417620 0.0000299 + 25 SYM.CRD. -0.0849936 -0.0000147 + 26 SYM.CRD. -0.3141927 0.0000130 + 27 SYM.CRD. 2.6119758 0.0000003 + 28 SYM.CRD. 0.2441890 -0.0000628 + 29 SYM.CRD. -0.7786836 -0.0000039 + 30 SYM.CRD. -2.1537458 -0.0000415 + 31 SYM.CRD. -0.6147150 -0.0000060 + 32 SYM.CRD. -0.6421545 -0.0000299 + 33 SYM.CRD. 0.4965212 -0.0000073 + 34 SYM.CRD. -0.0041158 0.0000130 + 35 SYM.CRD. -0.6081034 -0.0000438 + 36 SYM.CRD. 0.5638223 -0.0000319 + 37 SYM.CRD. -0.0532356 -0.0000057 + 38 SYM.CRD. 0.2188010 0.0000026 + 39 SYM.CRD. 0.0094966 0.0000338 + 40 SYM.CRD. 0.1397099 0.0000231 + 41 SYM.CRD. 0.0629242 0.0000233 + 42 SYM.CRD. -0.4378549 -0.0000393 + 43 SYM.CRD. 0.1937469 -0.0000167 + 44 SYM.CRD. -0.0046197 -0.0000098 + 45 SYM.CRD. 0.1716119 0.0000114 + 46 SYM.CRD. 0.1211190 0.0000515 + 47 SYM.CRD. 0.0437217 -0.0000125 + 48 SYM.CRD. 1.0063323 -0.0000659 + 49 SYM.CRD. -0.1199737 -0.0000038 + 50 SYM.CRD. -0.3549717 -0.0000268 + 51 SYM.CRD. -0.6306207 -0.0000828 + 52 SYM.CRD. 0.4240298 -0.0000139 + 53 SYM.CRD. 0.5103613 0.0000353 + 54 SYM.CRD. -0.2208513 -0.0000002 + 55 SYM.CRD. 0.5506676 -0.0000570 + 56 SYM.CRD. 0.3521874 -0.0000405 + 57 SYM.CRD. 0.2718275 -0.0000150 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002088 RMS GRADIENT = 0.0000491 + + NSERCH: 34 E= -648.1465151534 GRAD. MAX= 0.0002088 R.M.S.= 0.0000491 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003780 + PREDICTED ENERGY CHANGE WAS -0.0000002604 RATIO= 1.452 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005491 + RADIUS OF STEP TAKEN= 0.00549 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000527 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0890014325 -0.1919160886 0.3197869882 + CARBON 6.0 0.8080107732 2.0788676981 -0.6613228299 + CARBON 6.0 2.8388528888 0.9365855946 -0.0024328407 + CARBON 6.0 2.1952132037 2.0763835107 -0.5018916682 + CARBON 6.0 -3.6418830324 0.9487549257 -0.0848015325 + CARBON 6.0 0.6888173974 -0.2177633322 0.1554524799 + CARBON 6.0 0.0603854839 0.9461291559 -0.3331387353 + OXYGEN 8.0 0.6049540108 -2.4627508843 1.0151865147 + OXYGEN 8.0 -1.9199491894 1.0809515929 1.6476660277 + OXYGEN 8.0 -1.3200229405 -1.5647987932 0.2041732910 + CARBON 6.0 0.0251391837 -1.4918657874 0.5072818900 + CARBON 6.0 -2.2530044753 1.0195870072 0.4701862847 + OXYGEN 8.0 -1.3238212677 1.0286678704 -0.5860228293 + HYDROGEN 1.0 -1.6569788537 -2.4435833023 0.4848015205 + HYDROGEN 1.0 2.5637426133 -1.0868381073 0.7048456626 + HYDROGEN 1.0 0.2846636910 2.9488490965 -1.0398661428 + HYDROGEN 1.0 3.9150172442 0.9285641589 0.1315432767 + HYDROGEN 1.0 2.7681346079 2.9609860910 -0.7603225480 + HYDROGEN 1.0 -3.7528644247 0.0215790277 -0.6558861796 + HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672581 + HYDROGEN 1.0 -3.8213474937 1.7824220989 -0.7712988243 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480086 1.0837596 + 2 STRETCH 1 6 2.6645734 1.4100316 + 3 STRETCH 1 3 2.6318252 1.3927020 + 4 STRETCH 2 7 2.6386862 1.3963327 + 5 STRETCH 2 4 2.6386930 1.3963363 + 6 STRETCH 2 16 2.0475901 1.0835381 + 7 STRETCH 3 4 2.6475529 1.4010248 + 8 STRETCH 3 17 2.0494108 1.0845016 + 9 STRETCH 4 18 2.0506332 1.0851485 + 10 STRETCH 5 20 2.0602334 1.0902286 + 11 STRETCH 5 12 2.8295530 1.4973351 + 12 STRETCH 5 21 2.0687857 1.0947543 + 13 STRETCH 5 19 2.0684600 1.0945820 + 14 STRETCH 6 11 2.7949998 1.4790503 + 15 STRETCH 6 7 2.6646435 1.4100687 + 16 STRETCH 7 13 2.6636365 1.4095359 + 17 STRETCH 8 11 2.3426279 1.2396654 + 18 STRETCH 9 12 2.3153192 1.2252143 + 19 STRETCH 10 14 1.8559319 0.9821170 + 20 STRETCH 10 11 2.6093655 1.3808169 + 21 STRETCH 12 13 2.6584365 1.4067841 + 22 BEND 1 3 17 2.0940493 119.9801893 + 23 BEND 1 3 4 2.0878741 119.6263765 + 24 BEND 1 6 11 2.0193388 115.6995913 + 25 BEND 1 6 7 2.0576133 117.8925605 + 26 BEND 2 7 13 2.0220887 115.8571506 + 27 BEND 2 4 3 2.0927246 119.9042862 + 28 BEND 2 7 6 2.1087883 120.8246712 + 29 BEND 2 4 18 2.0896330 119.7271498 + 30 BEND 3 1 6 2.1206278 121.5030204 + 31 BEND 3 1 15 2.1123388 121.0280965 + 32 BEND 3 4 18 2.1008088 120.3674802 + 33 BEND 4 3 17 2.1012588 120.3932621 + 34 BEND 4 2 16 2.1190017 121.4098551 + 35 BEND 4 2 7 2.0986026 120.2410738 + 36 BEND 5 12 13 1.9120638 109.5531840 + 37 BEND 5 12 9 2.2277704 127.6418433 + 38 BEND 6 11 8 2.1678949 124.2112264 + 39 BEND 6 7 13 2.1509660 123.2412720 + 40 BEND 6 1 15 2.0502144 117.4686332 + 41 BEND 6 11 10 2.0157493 115.4939275 + 42 BEND 7 13 12 2.1101185 120.9008824 + 43 BEND 7 6 11 2.2061738 126.4044463 + 44 BEND 7 2 16 2.0655805 118.3490434 + 45 BEND 8 11 10 2.0992658 120.2790698 + 46 BEND 9 12 13 2.1432253 122.7977639 + 47 BEND 11 10 14 1.8952281 108.5885723 + 48 BEND 12 5 19 1.9044530 109.1171211 + 49 BEND 12 5 21 1.9267247 110.3931911 + 50 BEND 12 5 20 1.9141460 109.6724885 + 51 BEND 19 5 21 1.8768026 107.5328701 + 52 BEND 19 5 20 1.9223837 110.1444710 + 53 BEND 20 5 21 1.9190065 109.9509751 + 54 TORSION 1 6 7 13 3.1000448 177.6194831 + 55 TORSION 1 3 4 18 -3.1376056 -179.7715597 + 56 TORSION 1 6 7 2 0.0164468 0.9423318 + 57 TORSION 1 3 4 2 0.0106147 0.6081764 + 58 TORSION 1 6 11 10 -3.0193764 -172.9975234 + 59 TORSION 1 6 11 8 0.0969756 5.5562947 + 60 TORSION 2 7 6 11 -3.1128812 -178.3549524 + 61 TORSION 2 4 3 17 -3.1336120 -179.5427397 + 62 TORSION 2 7 13 12 -1.9858597 -113.7813798 + 63 TORSION 3 1 6 7 -0.0133002 -0.7620451 + 64 TORSION 3 4 2 16 3.1352003 179.6337452 + 65 TORSION 3 4 2 7 -0.0074663 -0.4277853 + 66 TORSION 3 1 6 11 3.1173376 178.6102900 + 67 TORSION 4 2 7 13 -3.0940350 -177.2751497 + 68 TORSION 4 3 1 15 3.1382877 179.8106405 + 69 TORSION 4 2 7 6 -0.0063396 -0.3632331 + 70 TORSION 4 3 1 6 -0.0000502 -0.0028768 + 71 TORSION 5 12 13 7 -3.0214938 -173.1188417 + 72 TORSION 6 11 10 14 -3.1337422 -179.5502020 + 73 TORSION 6 7 13 12 1.2110732 69.3893812 + 74 TORSION 6 7 2 16 3.1342116 179.5770969 + 75 TORSION 6 1 3 17 -3.1390199 -179.8525923 + 76 TORSION 7 6 11 10 0.1101864 6.3132169 + 77 TORSION 7 6 11 8 -3.0566469 -175.1329650 + 78 TORSION 7 2 4 18 3.1407113 179.9495037 + 79 TORSION 7 6 1 15 3.1314359 179.4180589 + 80 TORSION 7 13 12 9 0.1359590 7.7898744 + 81 TORSION 8 11 10 14 0.0320209 1.8346603 + 82 TORSION 9 12 5 19 -2.0902296 -119.7613360 + 83 TORSION 9 12 5 21 2.1339847 122.2683163 + 84 TORSION 9 12 5 20 0.0169162 0.9692255 + 85 TORSION 11 6 1 15 -0.0211116 -1.2096060 + 86 TORSION 11 6 7 13 -0.0292832 -1.6778010 + 87 TORSION 13 12 5 19 1.0681995 61.2033236 + 88 TORSION 13 12 5 21 -0.9907715 -56.7670241 + 89 TORSION 13 12 5 20 -3.1078400 -178.0661149 + 90 TORSION 13 7 2 16 0.0465162 2.6651803 + 91 TORSION 15 1 3 17 -0.0006820 -0.0390750 + 92 TORSION 16 2 4 18 0.0001926 0.0110342 + 93 TORSION 17 3 4 18 0.0013531 0.0775242 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856727 * 1.3927020 * 2.4148747 * 5.8572911 + 2 CARB 2.7856727 * 0.0000000 2.4214178 * 1.3963363 * 4.6272115 + 3 CARB 1.3927020 * 2.4214178 * 0.0000000 1.4010248 * 6.4812708 + 4 CARB 2.4148747 * 1.3963363 * 1.4010248 * 0.0000000 5.9596311 + 5 CARB 5.8572911 4.6272115 6.4812708 5.9596311 0.0000000 + 6 CARB 1.4100316 * 2.4404596 * 2.4454247 * 2.8221338 * 4.4914867 + 7 CARB 2.4159349 * 1.3963327 * 2.7980955 * 2.4214545 * 3.7105890 + 8 OXYG 2.8004764 * 4.8454324 4.1930111 5.0432323 5.5573348 + 9 OXYG 4.4107981 3.7106646 5.0388357 4.7482675 2.4462167 * + 10 OXYG 3.6769037 4.3074257 4.8575568 5.1101489 3.4340200 + 11 CARB 2.4463342 * 3.8377940 3.7515557 4.2965167 4.4445747 + 12 CARB 4.5103631 3.4310644 5.1144178 4.6742267 1.4973351 * + 13 OXYG 3.7359972 2.3776664 * 4.2043921 3.6726543 2.3729769 * + 14 HYDR 4.3737402 5.2765839 5.6458341 6.0202199 3.9714293 + 15 HYDR 1.0837596 * 3.8691994 2.1610581 * 3.4055836 6.5785235 + 16 HYDR 3.8689401 1.0835381 * 3.4131151 2.1681356 * 4.5089128 + 17 HYDR 2.1506384 * 3.4066588 1.0845016 * 2.1625113 * 7.5600234 + 18 HYDR 3.4012719 2.1517480 * 2.1627749 * 1.0851485 * 6.7523129 + 19 HYDR 5.9266276 5.0034037 6.6869257 6.2948839 1.0945820 * + 20 HYDR 6.5715837 5.4692181 7.2410358 6.7649368 1.0902286 * + 21 HYDR 6.3261919 4.6401436 6.7575782 6.0297592 1.0947543 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100316 * 2.4159349 * 2.8004764 * 4.4107981 3.6769037 + 2 CARB 2.4404596 * 1.3963327 * 4.8454324 3.7106646 4.3074257 + 3 CARB 2.4454247 * 2.7980955 * 4.1930111 5.0388357 4.8575568 + 4 CARB 2.8221338 * 2.4214545 * 5.0432323 4.7482675 5.1101489 + 5 CARB 4.4914867 3.7105890 5.5573348 2.4462167 * 3.4340200 + 6 CARB 0.0000000 1.4100687 * 2.4054407 * 3.2739922 2.4191564 * + 7 CARB 1.4100687 * 0.0000000 3.7060760 2.8041915 * 2.9153029 * + 8 OXYG 2.4054407 * 3.7060760 0.0000000 4.3969300 2.2736747 * + 9 OXYG 3.2739922 2.8041915 * 4.3969300 0.0000000 3.0730405 + 10 OXYG 2.4191564 * 2.9153029 * 2.2736747 * 3.0730405 0.0000000 + 11 CARB 1.4790503 * 2.5790247 * 1.2396654 * 3.4209990 1.3808169 * + 12 CARB 3.2069314 2.4500001 * 4.5378000 1.2252143 * 2.7604832 * + 13 OXYG 2.4807440 * 1.4095359 * 4.2981450 2.3124593 * 2.7111794 * + 14 HYDR 3.2504623 3.8869676 2.3233631 * 3.7207195 0.9821170 * + 15 HYDR 2.1383331 * 3.3877964 2.4137730 * 5.0686995 3.9449657 + 16 HYDR 3.4087477 2.1355682 * 5.7975203 3.9461612 4.9493101 + 17 HYDR 3.4238872 3.8825795 4.8206184 6.0306454 5.7989464 + 18 HYDR 3.9072563 3.4020640 6.1031718 5.5956294 6.1746266 + 19 HYDR 4.5215144 3.9369828 5.2872451 3.1286101 3.0290287 + 20 HYDR 5.2245749 4.5514370 6.0503181 2.6132839 * 4.0006282 + 21 HYDR 5.0200794 3.9948994 6.3878923 3.1557515 4.2909274 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4463342 * 4.5103631 3.7359972 4.3737402 1.0837596 * + 2 CARB 3.8377940 3.4310644 2.3776664 * 5.2765839 3.8691994 + 3 CARB 3.7515557 5.1144178 4.2043921 5.6458341 2.1610581 * + 4 CARB 4.2965167 4.6742267 3.6726543 6.0202199 3.4055836 + 5 CARB 4.4445747 1.4973351 * 2.3729769 * 3.9714293 6.5785235 + 6 CARB 1.4790503 * 3.2069314 2.4807440 * 3.2504623 2.1383331 * + 7 CARB 2.5790247 * 2.4500001 * 1.4095359 * 3.8869676 3.3877964 + 8 OXYG 1.2396654 * 4.5378000 4.2981450 2.3233631 * 2.4137730 * + 9 OXYG 3.4209990 1.2252143 * 2.3124593 * 3.7207195 5.0686995 + 10 OXYG 1.3808169 * 2.7604832 * 2.7111794 * 0.9821170 * 3.9449657 + 11 CARB 0.0000000 3.3909747 3.0607351 1.9328199 * 2.5782913 * + 12 CARB 3.3909747 0.0000000 1.4067841 * 3.5141156 5.2624276 + 13 OXYG 3.0607351 1.4067841 * 0.0000000 3.6488611 4.6102993 + 14 HYDR 1.9328199 * 3.5141156 3.6488611 0.0000000 4.4388812 + 15 HYDR 2.5782913 * 5.2624276 4.6102993 4.4388812 0.0000000 + 16 HYDR 4.7096676 3.5273319 2.5456421 * 5.9306757 4.9522713 + 17 HYDR 4.5968263 6.1779816 5.2887003 6.5225233 2.4932840 * + 18 HYDR 5.3813321 5.5222296 4.5286131 7.0951627 4.3096838 + 19 HYDR 4.2328225 2.1245327 * 2.6304675 * 3.4308789 6.5558908 + 20 HYDR 5.0411703 2.1283112 * 3.3143010 4.3689892 7.2292687 + 21 HYDR 5.2106803 2.1407715 * 2.6153604 * 4.9113543 7.1540920 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689401 2.1506384 * 3.4012719 5.9266276 6.5715837 + 2 CARB 1.0835381 * 3.4066588 2.1517480 * 5.0034037 5.4692181 + 3 CARB 3.4131151 1.0845016 * 2.1627749 * 6.6869257 7.2410358 + 4 CARB 2.1681356 * 2.1625113 * 1.0851485 * 6.2948839 6.7649368 + 5 CARB 4.5089128 7.5600234 6.7523129 1.0945820 * 1.0902286 * + 6 CARB 3.4087477 3.4238872 3.9072563 4.5215144 5.2245749 + 7 CARB 2.1355682 * 3.8825795 3.4020640 3.9369828 4.5514370 + 8 OXYG 5.7975203 4.8206184 6.1031718 5.2872451 6.0503181 + 9 OXYG 3.9461612 6.0306454 5.5956294 3.1286101 2.6132839 * + 10 OXYG 4.9493101 5.7989464 6.1746266 3.0290287 4.0006282 + 11 CARB 4.7096676 4.5968263 5.3813321 4.2328225 5.0411703 + 12 CARB 3.5273319 6.1779816 5.5222296 2.1245327 * 2.1283112 * + 13 OXYG 2.5456421 * 5.2887003 4.5286131 2.6304675 * 3.3143010 + 14 HYDR 5.9306757 6.5225233 7.0951627 3.4308789 4.3689892 + 15 HYDR 4.9522713 2.4932840 * 4.3096838 6.5558908 7.2292687 + 16 HYDR 0.0000000 4.3166212 2.4991838 * 5.0017981 5.3520569 + 17 HYDR 4.3166212 0.0000000 2.4983001 * 7.7613837 8.3016667 + 18 HYDR 2.4991838 * 2.4983001 * 0.0000000 7.1536319 7.5526340 + 19 HYDR 5.0017981 7.7613837 7.1536319 0.0000000 1.7912723 * + 20 HYDR 5.3520569 8.3016667 7.5526340 1.7912723 * 0.0000000 + 21 HYDR 4.2769157 7.8355304 6.6940577 1.7659497 * 1.7892988 * + + 21 HYDR + + 1 CARB 6.3261919 + 2 CARB 4.6401436 + 3 CARB 6.7575782 + 4 CARB 6.0297592 + 5 CARB 1.0947543 * + 6 CARB 5.0200794 + 7 CARB 3.9948994 + 8 OXYG 6.3878923 + 9 OXYG 3.1557515 + 10 OXYG 4.2909274 + 11 CARB 5.2106803 + 12 CARB 2.1407715 * + 13 OXYG 2.6153604 * + 14 HYDR 4.9113543 + 15 HYDR 7.1540920 + 16 HYDR 4.2769157 + 17 HYDR 7.8355304 + 18 HYDR 6.6940577 + 19 HYDR 1.7659497 * + 20 HYDR 1.7892988 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 6227.0 ( 103.8 MIN) + TOTAL WALL CLOCK TIME= 6227.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 6227.1 ( 103.8 MIN) + TOTAL WALL CLOCK TIME= 6227.4 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448207765 -648.1448207765 0.004444686 0.001211866 0.000000000 1.000000000 25815717 595043 + 2 1 0 -648.1448512344 -0.0000304580 0.002001997 0.000728881 0.000000000 1.000000000 23821049 728886 + 3 2 0 -648.1448470857 0.0000041487 0.001135397 0.001199943 0.000000000 1.000000000 22456692 769815 + 4 3 0 -648.1448551918 -0.0000081061 0.000298276 0.000137721 0.000000000 1.000000000 21868415 786055 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464820126 -0.0016268208 0.004347677 0.001239567 25815613 595061 + 6 5 0 -648.1465113286 -0.0000293159 0.001997431 0.000681299 23811210 729398 + 7 6 0 -648.1465080630 0.0000032656 0.000986413 0.001088990 22433960 770637 + 8 7 0 -648.1465152167 -0.0000071537 0.000322680 0.000156456 21860444 786235 + 9 8 0 -648.1465155030 -0.0000002863 0.000048836 0.000030884 19925546 835425 + 10 9 0 -648.1465155143 -0.0000000113 0.000025300 0.000018264 18567359 865291 + 11 10 0 -648.1465155170 -0.0000000027 0.000009963 0.000009711 17331710 893865 + 12 11 0 -648.1465155177 -0.0000000007 0.000003693 0.000003530 15799430 927216 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 133.6 SECONDS ( 11.1 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465155177 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220318031 + TOTAL ELECTRON NUMBER = 94.0001628639 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 139.01 TOTAL CPU TIME = 6366.1 ( 106.1 MIN) + TOTAL WALL CLOCK TIME= 6366.4 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 6366.3 ( 106.1 MIN) + TOTAL WALL CLOCK TIME= 6366.6 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 6400.1 ( 106.7 MIN) + TOTAL WALL CLOCK TIME= 6400.4 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.29 TOTAL CPU TIME = 6403.4 ( 106.7 MIN) + TOTAL WALL CLOCK TIME= 6403.7 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 35 ENERGY= -648.1465155 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000435 -0.0001287 -0.0002439 + 2 CARBON 6.0 -0.0000693 -0.0000268 0.0000426 + 3 CARBON 6.0 0.0000031 0.0000804 0.0000485 + 4 CARBON 6.0 0.0000545 -0.0000392 -0.0000195 + 5 CARBON 6.0 -0.0000191 -0.0000278 0.0000313 + 6 CARBON 6.0 0.0000330 -0.0000251 0.0000330 + 7 CARBON 6.0 0.0000038 0.0000459 0.0000252 + 8 OXYGEN 8.0 -0.0000065 -0.0000021 -0.0000402 + 9 OXYGEN 8.0 -0.0000029 0.0000950 0.0000097 + 10 OXYGEN 8.0 0.0000293 -0.0000132 -0.0000308 + 11 CARBON 6.0 -0.0000599 0.0000575 0.0001844 + 12 CARBON 6.0 0.0000374 -0.0000608 -0.0000458 + 13 OXYGEN 8.0 -0.0000066 -0.0000073 0.0000076 + 14 HYDROGEN 1.0 0.0000037 -0.0000070 -0.0000261 + 15 HYDROGEN 1.0 0.0000162 0.0000321 0.0000559 + 16 HYDROGEN 1.0 0.0000193 -0.0000018 -0.0000280 + 17 HYDROGEN 1.0 -0.0000023 -0.0000137 0.0000161 + 18 HYDROGEN 1.0 -0.0000078 0.0000051 0.0000025 + 19 HYDROGEN 1.0 0.0000219 0.0000321 -0.0000503 + 20 HYDROGEN 1.0 0.0000067 -0.0000145 0.0000044 + 21 HYDROGEN 1.0 -0.0000109 0.0000200 0.0000235 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7012108 -0.0000291 + 2 SYM.CRD. 1.0764996 -0.0000024 + 3 SYM.CRD. 0.1362735 0.0000184 + 4 SYM.CRD. -0.8743796 0.0000233 + 5 SYM.CRD. 1.4580609 -0.0000122 + 6 SYM.CRD. -2.9210544 0.0000145 + 7 SYM.CRD. 0.8473861 0.0000224 + 8 SYM.CRD. 0.2413816 -0.0000419 + 9 SYM.CRD. 1.5163347 -0.0000046 + 10 SYM.CRD. 0.8204360 -0.0000079 + 11 SYM.CRD. 0.2647623 -0.0000117 + 12 SYM.CRD. -0.8955790 0.0000302 + 13 SYM.CRD. -3.0866755 0.0000233 + 14 SYM.CRD. 0.2019657 0.0000147 + 15 SYM.CRD. 1.3286723 0.0000078 + 16 SYM.CRD. 1.6461095 -0.0000145 + 17 SYM.CRD. 0.5134524 0.0000152 + 18 SYM.CRD. -0.6920540 0.0000032 + 19 SYM.CRD. 0.1429375 -0.0000460 + 20 SYM.CRD. -1.6036608 0.0000085 + 21 SYM.CRD. -1.1458492 -0.0000246 + 22 SYM.CRD. -1.3192552 -0.0000674 + 23 SYM.CRD. -1.3500815 0.0000303 + 24 SYM.CRD. 0.9413065 0.0000194 + 25 SYM.CRD. -0.0849101 -0.0000122 + 26 SYM.CRD. -0.3142045 0.0000164 + 27 SYM.CRD. 2.6121044 0.0000066 + 28 SYM.CRD. 0.2456079 -0.0000550 + 29 SYM.CRD. -0.7776874 0.0000095 + 30 SYM.CRD. -2.1538425 -0.0000544 + 31 SYM.CRD. -0.6153983 -0.0000041 + 32 SYM.CRD. -0.6412501 -0.0000310 + 33 SYM.CRD. 0.4968618 -0.0000093 + 34 SYM.CRD. -0.0037945 -0.0000144 + 35 SYM.CRD. -0.6071000 -0.0000134 + 36 SYM.CRD. 0.5645624 -0.0000138 + 37 SYM.CRD. -0.0529501 -0.0000049 + 38 SYM.CRD. 0.2189153 -0.0000130 + 39 SYM.CRD. 0.0095772 0.0000501 + 40 SYM.CRD. 0.1395829 0.0000271 + 41 SYM.CRD. 0.0628843 -0.0000376 + 42 SYM.CRD. -0.4376458 -0.0000231 + 43 SYM.CRD. 0.1936027 -0.0000811 + 44 SYM.CRD. -0.0046896 -0.0000193 + 45 SYM.CRD. 0.1716200 0.0000285 + 46 SYM.CRD. 0.1209368 -0.0000065 + 47 SYM.CRD. 0.0437877 0.0000066 + 48 SYM.CRD. 1.0060252 -0.0000619 + 49 SYM.CRD. -0.1198531 -0.0000224 + 50 SYM.CRD. -0.3549675 -0.0000339 + 51 SYM.CRD. -0.6305099 -0.0000826 + 52 SYM.CRD. 0.4237099 -0.0000065 + 53 SYM.CRD. 0.5103565 0.0000431 + 54 SYM.CRD. -0.2209224 -0.0000130 + 55 SYM.CRD. 0.5506778 -0.0000563 + 56 SYM.CRD. 0.3523315 -0.0000372 + 57 SYM.CRD. 0.2714925 -0.0000284 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002428 RMS GRADIENT = 0.0000533 + + NSERCH: 35 E= -648.1465155177 GRAD. MAX= 0.0002428 R.M.S.= 0.0000533 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003642 + PREDICTED ENERGY CHANGE WAS -0.0000002454 RATIO= 1.485 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006555 + RADIUS OF STEP TAKEN= 0.00655 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000787 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0889497893 -0.1918667644 0.3198608481 + CARBON 6.0 0.8081631981 2.0788778323 -0.6613366802 + CARBON 6.0 2.8389625307 0.9365396918 -0.0024665747 + CARBON 6.0 2.1954247925 2.0762844645 -0.5019489108 + CARBON 6.0 -3.6418402273 0.9483005700 -0.0847903163 + CARBON 6.0 0.6887871989 -0.2176572572 0.1555274244 + CARBON 6.0 0.0603639126 0.9462904833 -0.3331596643 + OXYGEN 8.0 0.6048331305 -2.4627281860 1.0150429159 + OXYGEN 8.0 -1.9200182376 1.0808062665 1.6476912361 + OXYGEN 8.0 -1.3201558755 -1.5645181739 0.2043549577 + CARBON 6.0 0.0251002597 -1.4917840315 0.5071261193 + CARBON 6.0 -2.2530126894 1.0193569383 0.4701980608 + OXYGEN 8.0 -1.3237773796 1.0289727278 -0.5859729089 + HYDROGEN 1.0 -1.6569770864 -2.4435146094 0.4844690733 + HYDROGEN 1.0 2.5634511819 -1.0869080239 0.7049596126 + HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631492 + HYDROGEN 1.0 3.9151054623 0.9281230650 0.1316597803 + HYDROGEN 1.0 2.7680288880 2.9610339321 -0.7605874403 + HYDROGEN 1.0 -3.7534175428 0.0198335431 -0.6536993377 + HYDROGEN 1.0 -4.3648829719 0.9779350686 0.7306550128 + HYDROGEN 1.0 -3.8207595763 1.7804754666 -0.7731995036 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480232 1.0837673 + 2 STRETCH 1 6 2.6645310 1.4100092 + 3 STRETCH 1 3 2.6318905 1.3927366 + 4 STRETCH 2 7 2.6386273 1.3963016 + 5 STRETCH 2 4 2.6387951 1.3963903 + 6 STRETCH 2 16 2.0475978 1.0835422 + 7 STRETCH 3 4 2.6473986 1.4009431 + 8 STRETCH 3 17 2.0494114 1.0845019 + 9 STRETCH 4 18 2.0506365 1.0851502 + 10 STRETCH 5 20 2.0602521 1.0902386 + 11 STRETCH 5 12 2.8294840 1.4972986 + 12 STRETCH 5 21 2.0687403 1.0947303 + 13 STRETCH 5 19 2.0685017 1.0946040 + 14 STRETCH 6 11 2.7949431 1.4790203 + 15 STRETCH 6 7 2.6647852 1.4101437 + 16 STRETCH 7 13 2.6635069 1.4094673 + 17 STRETCH 8 11 2.3426523 1.2396783 + 18 STRETCH 9 12 2.3153204 1.2252149 + 19 STRETCH 10 14 1.8559256 0.9821136 + 20 STRETCH 10 11 2.6093788 1.3808239 + 21 STRETCH 12 13 2.6584542 1.4067935 + 22 BEND 1 3 17 2.0937670 119.9640104 + 23 BEND 1 3 4 2.0878139 119.6229224 + 24 BEND 1 6 11 2.0193374 115.6995105 + 25 BEND 1 6 7 2.0576245 117.8932012 + 26 BEND 2 7 13 2.0221609 115.8612840 + 27 BEND 2 4 3 2.0927377 119.9050352 + 28 BEND 2 7 6 2.1086586 120.8172357 + 29 BEND 2 4 18 2.0892109 119.7029690 + 30 BEND 3 1 6 2.1206975 121.5070166 + 31 BEND 3 1 15 2.1124796 121.0361638 + 32 BEND 3 4 18 2.1012178 120.3909132 + 33 BEND 4 3 17 2.1016017 120.4129067 + 34 BEND 4 2 16 2.1188637 121.4019470 + 35 BEND 4 2 7 2.0986986 120.2465709 + 36 BEND 5 12 13 1.9121132 109.5560153 + 37 BEND 5 12 9 2.2277382 127.6399957 + 38 BEND 6 11 8 2.1679249 124.2129444 + 39 BEND 6 7 13 2.1510281 123.2448305 + 40 BEND 6 1 15 2.0500036 117.4565555 + 41 BEND 6 11 10 2.0157626 115.4946869 + 42 BEND 7 13 12 2.1101731 120.9040153 + 43 BEND 7 6 11 2.2061614 126.4037369 + 44 BEND 7 2 16 2.0656222 118.3514351 + 45 BEND 8 11 10 2.0992333 120.2772066 + 46 BEND 9 12 13 2.1432033 122.7965041 + 47 BEND 11 10 14 1.8951820 108.5859303 + 48 BEND 12 5 19 1.9043993 109.1140429 + 49 BEND 12 5 21 1.9268814 110.4021692 + 50 BEND 12 5 20 1.9141283 109.6714721 + 51 BEND 19 5 21 1.8768475 107.5354388 + 52 BEND 19 5 20 1.9221762 110.1325829 + 53 BEND 20 5 21 1.9190828 109.9553423 + 54 TORSION 1 6 7 13 3.1001239 177.6240158 + 55 TORSION 1 3 4 18 -3.1376169 -179.7722049 + 56 TORSION 1 6 7 2 0.0164271 0.9412028 + 57 TORSION 1 3 4 2 0.0106015 0.6074234 + 58 TORSION 1 6 11 10 -3.0196797 -173.0149035 + 59 TORSION 1 6 11 8 0.0971679 5.5673093 + 60 TORSION 2 7 6 11 -3.1126342 -178.3408054 + 61 TORSION 2 4 3 17 -3.1335358 -179.5383770 + 62 TORSION 2 7 13 12 -1.9863910 -113.8118220 + 63 TORSION 3 1 6 7 -0.0133554 -0.7652069 + 64 TORSION 3 4 2 16 3.1354665 179.6489944 + 65 TORSION 3 4 2 7 -0.0075258 -0.4311963 + 66 TORSION 3 1 6 11 3.1170442 178.5934784 + 67 TORSION 4 2 7 13 -3.0940512 -177.2760737 + 68 TORSION 4 3 1 15 3.1382673 179.8094696 + 69 TORSION 4 2 7 6 -0.0062636 -0.3588785 + 70 TORSION 4 3 1 6 0.0000208 0.0011920 + 71 TORSION 5 12 13 7 -3.0211146 -173.0971141 + 72 TORSION 6 11 10 14 -3.1341550 -179.5738519 + 73 TORSION 6 7 13 12 1.2104538 69.3538933 + 74 TORSION 6 7 2 16 3.1339716 179.5633471 + 75 TORSION 6 1 3 17 -3.1390387 -179.8536706 + 76 TORSION 7 6 11 10 0.1096217 6.2808580 + 77 TORSION 7 6 11 8 -3.0567161 -175.1369292 + 78 TORSION 7 2 4 18 3.1406468 179.9458045 + 79 TORSION 7 6 1 15 3.1314684 179.4199216 + 80 TORSION 7 13 12 9 0.1366394 7.8288612 + 81 TORSION 8 11 10 14 0.0311326 1.7837667 + 82 TORSION 9 12 5 19 -2.0877182 -119.6174429 + 83 TORSION 9 12 5 21 2.1363815 122.4056440 + 84 TORSION 9 12 5 20 0.0191286 1.0959860 + 85 TORSION 11 6 1 15 -0.0213173 -1.2213931 + 86 TORSION 11 6 7 13 -0.0289374 -1.6579924 + 87 TORSION 13 12 5 19 1.0710305 61.3655280 + 88 TORSION 13 12 5 21 -0.9880551 -56.6113851 + 89 TORSION 13 12 5 20 -3.1053080 -177.9210431 + 90 TORSION 13 7 2 16 0.0461841 2.6461520 + 91 TORSION 15 1 3 17 -0.0007923 -0.0453929 + 92 TORSION 16 2 4 18 0.0004537 0.0259952 + 93 TORSION 17 3 4 18 0.0014311 0.0819947 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855778 * 1.3927366 * 2.4147915 * 5.8571049 + 2 CARB 2.7855778 * 0.0000000 2.4214029 * 1.3963903 * 4.6274335 + 3 CARB 1.3927366 * 2.4214029 * 0.0000000 1.4009431 * 6.4813363 + 4 CARB 2.4147915 * 1.3963903 * 1.4009431 * 0.0000000 5.9598684 + 5 CARB 5.8571049 4.6274335 6.4813363 5.9598684 0.0000000 + 6 CARB 1.4100092 * 2.4404080 * 2.4454829 * 2.8221270 * 4.4912742 + 7 CARB 2.4159881 * 1.3963016 * 2.7982250 * 2.4215411 * 3.7105265 + 8 OXYG 2.8004807 * 4.8453872 4.1930516 5.0432016 5.5568863 + 9 OXYG 4.4107431 3.7108935 5.0390209 4.7485578 2.4461646 * + 10 OXYG 3.6768893 4.3073772 4.8576055 5.1101484 3.4333775 + 11 CARB 2.4462886 * 3.8377232 3.7515679 4.2964699 4.4441906 + 12 CARB 4.5102442 3.4312903 5.1145364 4.6744798 1.4972986 * + 13 OXYG 3.7359993 2.3776356 * 4.2044532 3.6726974 2.3729954 * + 14 HYDR 4.3736692 5.2765349 5.6458256 6.0201831 3.9709128 + 15 HYDR 1.0837673 * 3.8691086 2.1611800 * 3.4055629 6.5781016 + 16 HYDR 3.8688522 1.0835422 * 3.4130415 2.1681057 * 4.5094727 + 17 HYDR 2.1504979 * 3.4067830 1.0845019 * 2.1626456 * 7.5600718 + 18 HYDR 3.4013673 2.1515398 * 2.1629507 * 1.0851502 * 6.7523492 + 19 HYDR 5.9267101 5.0047718 6.6875952 6.2960896 1.0946040 * + 20 HYDR 6.5718449 5.4690148 7.2411719 6.7648593 1.0902386 * + 21 HYDR 6.3253126 4.6398797 6.7570819 6.0295567 1.0947303 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100092 * 2.4159881 * 2.8004807 * 4.4107431 3.6768893 + 2 CARB 2.4404080 * 1.3963016 * 4.8453872 3.7108935 4.3073772 + 3 CARB 2.4454829 * 2.7982250 * 4.1930516 5.0390209 4.8576055 + 4 CARB 2.8221270 * 2.4215411 * 5.0432016 4.7485578 5.1101484 + 5 CARB 4.4912742 3.7105265 5.5568863 2.4461646 * 3.4333775 + 6 CARB 0.0000000 1.4101437 * 2.4054435 * 3.2739008 2.4191467 * + 7 CARB 1.4101437 * 0.0000000 3.7061443 2.8042429 * 2.9152902 * + 8 OXYG 2.4054435 * 3.7061443 0.0000000 4.3967891 2.2736708 * + 9 OXYG 3.2739008 2.8042429 * 4.3967891 0.0000000 3.0725878 + 10 OXYG 2.4191467 * 2.9152902 * 2.2736708 * 3.0725878 0.0000000 + 11 CARB 1.4790203 * 2.5790562 * 1.2396783 * 3.4209057 1.3808239 * + 12 CARB 3.2067754 2.4499865 * 4.5375164 1.2252149 * 2.7599466 * + 13 OXYG 2.4807913 * 1.4094673 * 4.2982282 2.3124544 * 2.7112407 * + 14 HYDR 3.2504236 3.8869725 2.3232872 * 3.7206336 0.9821136 * + 15 HYDR 2.1381856 * 3.3877771 2.4135487 * 5.0684540 3.9447586 + 16 HYDR 3.4087526 2.1355697 * 5.7975468 3.9467041 4.9493569 + 17 HYDR 3.4238154 3.8827078 4.8203880 6.0307820 5.7988366 + 18 HYDR 3.9072484 3.4019605 6.1032348 5.5957884 6.1745437 + 19 HYDR 4.5215520 3.9377655 5.2860347 3.1278451 3.0277368 + 20 HYDR 5.2249206 4.5514298 6.0512080 2.6132167 * 4.0014277 + 21 HYDR 5.0190716 3.9940730 6.3865843 3.1564326 4.2892440 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462886 * 4.5102442 3.7359993 4.3736692 1.0837673 * + 2 CARB 3.8377232 3.4312903 2.3776356 * 5.2765349 3.8691086 + 3 CARB 3.7515679 5.1145364 4.2044532 5.6458256 2.1611800 * + 4 CARB 4.2964699 4.6744798 3.6726974 6.0201831 3.4055629 + 5 CARB 4.4441906 1.4972986 * 2.3729954 * 3.9709128 6.5781016 + 6 CARB 1.4790203 * 3.2067754 2.4807913 * 3.2504236 2.1381856 * + 7 CARB 2.5790562 * 2.4499865 * 1.4094673 * 3.8869725 3.3877771 + 8 OXYG 1.2396783 * 4.5375164 4.2982282 2.3232872 * 2.4135487 * + 9 OXYG 3.4209057 1.2252149 * 2.3124544 * 3.7206336 5.0684540 + 10 OXYG 1.3808239 * 2.7599466 * 2.7112407 * 0.9821136 * 3.9447586 + 11 CARB 0.0000000 3.3907213 3.0608089 1.9327930 * 2.5780396 * + 12 CARB 3.3907213 0.0000000 1.4067935 * 3.5138215 5.2621088 + 13 OXYG 3.0608089 1.4067935 * 0.0000000 3.6489774 4.6102065 + 14 HYDR 1.9327930 * 3.5138215 3.6489774 0.0000000 4.4385822 + 15 HYDR 2.5780396 * 5.2621088 4.6102065 4.4385822 0.0000000 + 16 HYDR 4.7096799 3.5278727 2.5456954 * 5.9307439 4.9521873 + 17 HYDR 4.5966364 6.1780752 5.2887674 6.5223093 2.4931892 * + 18 HYDR 5.3812957 5.5223003 4.5283804 7.0950679 4.3099321 + 19 HYDR 4.2319854 2.1244781 * 2.6317485 * 3.4290777 6.5554299 + 20 HYDR 5.0419669 2.1282739 * 3.3142778 4.3703180 7.2295264 + 21 HYDR 5.2093717 2.1408338 * 2.6143317 * 4.9097634 7.1529707 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688522 2.1504979 * 3.4013673 5.9267101 6.5718449 + 2 CARB 1.0835422 * 3.4067830 2.1515398 * 5.0047718 5.4690148 + 3 CARB 3.4130415 1.0845019 * 2.1629507 * 6.6875952 7.2411719 + 4 CARB 2.1681057 * 2.1626456 * 1.0851502 * 6.2960896 6.7648593 + 5 CARB 4.5094727 7.5600718 6.7523492 1.0946040 * 1.0902386 * + 6 CARB 3.4087526 3.4238154 3.9072484 4.5215520 5.2249206 + 7 CARB 2.1355697 * 3.8827078 3.4019605 3.9377655 4.5514298 + 8 OXYG 5.7975468 4.8203880 6.1032348 5.2860347 6.0512080 + 9 OXYG 3.9467041 6.0307820 5.5957884 3.1278451 2.6132167 * + 10 OXYG 4.9493569 5.7988366 6.1745437 3.0277368 4.0014277 + 11 CARB 4.7096799 4.5966364 5.3812957 4.2319854 5.0419669 + 12 CARB 3.5278727 6.1780752 5.5223003 2.1244781 * 2.1282739 * + 13 OXYG 2.5456954 * 5.2887674 4.5283804 2.6317485 * 3.3142778 + 14 HYDR 5.9307439 6.5223093 7.0950679 3.4290777 4.3703180 + 15 HYDR 4.9521873 2.4931892 * 4.3099321 6.5554299 7.2295264 + 16 HYDR 0.0000000 4.3167145 2.4987165 * 5.0037674 5.3518309 + 17 HYDR 4.3167145 0.0000000 2.4989230 * 7.7619601 8.3017760 + 18 HYDR 2.4987165 * 2.4989230 * 0.0000000 7.1548129 7.5521465 + 19 HYDR 5.0037674 7.7619601 7.1548129 0.0000000 1.7911687 * + 20 HYDR 5.3518309 8.3017760 7.5521465 1.7911687 * 0.0000000 + 21 HYDR 4.2771418 7.8351058 6.6937292 1.7659771 * 1.7893350 * + + 21 HYDR + + 1 CARB 6.3253126 + 2 CARB 4.6398797 + 3 CARB 6.7570819 + 4 CARB 6.0295567 + 5 CARB 1.0947303 * + 6 CARB 5.0190716 + 7 CARB 3.9940730 + 8 OXYG 6.3865843 + 9 OXYG 3.1564326 + 10 OXYG 4.2892440 + 11 CARB 5.2093717 + 12 CARB 2.1408338 * + 13 OXYG 2.6143317 * + 14 HYDR 4.9097634 + 15 HYDR 7.1529707 + 16 HYDR 4.2771418 + 17 HYDR 7.8351058 + 18 HYDR 6.6937292 + 19 HYDR 1.7659771 * + 20 HYDR 1.7893350 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 6403.4 ( 106.7 MIN) + TOTAL WALL CLOCK TIME= 6403.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 6403.4 ( 106.7 MIN) + TOTAL WALL CLOCK TIME= 6403.8 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448186851 -648.1448186851 0.004410602 0.001213023 0.000000000 1.000000000 25816000 595050 + 2 1 0 -648.1448494297 -0.0000307446 0.002017733 0.000737355 0.000000000 1.000000000 23823157 728792 + 3 2 0 -648.1448452160 0.0000042137 0.001147959 0.001210710 0.000000000 1.000000000 22462642 769626 + 4 3 0 -648.1448534442 -0.0000082282 0.000298843 0.000137438 0.000000000 1.000000000 21874214 785916 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464824459 -0.0016290016 0.004353219 0.001239753 25815924 595060 + 6 5 0 -648.1465117349 -0.0000292890 0.001998638 0.000683249 23811573 729390 + 7 6 0 -648.1465084766 0.0000032583 0.000986921 0.001088336 22434691 770604 + 8 7 0 -648.1465156367 -0.0000071601 0.000322822 0.000156381 21862311 786182 + 9 8 0 -648.1465159238 -0.0000002871 0.000048741 0.000030739 19925580 835411 + 10 9 0 -648.1465159350 -0.0000000113 0.000025270 0.000018252 18566645 865306 + 11 10 0 -648.1465159377 -0.0000000027 0.000009956 0.000009707 17331940 893840 + 12 11 0 -648.1465159384 -0.0000000007 0.000003696 0.000003531 15801366 927200 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 133.6 SECONDS ( 11.1 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465159384 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220519398 + TOTAL ELECTRON NUMBER = 94.0001581178 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 139.04 TOTAL CPU TIME = 6542.4 ( 109.0 MIN) + TOTAL WALL CLOCK TIME= 6542.8 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 6542.6 ( 109.0 MIN) + TOTAL WALL CLOCK TIME= 6543.0 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 6576.4 ( 109.6 MIN) + TOTAL WALL CLOCK TIME= 6576.8 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 6579.7 ( 109.7 MIN) + TOTAL WALL CLOCK TIME= 6580.1 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 36 ENERGY= -648.1465159 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000279 -0.0001171 -0.0002388 + 2 CARBON 6.0 -0.0000906 -0.0000323 0.0000669 + 3 CARBON 6.0 -0.0000149 0.0001549 0.0000026 + 4 CARBON 6.0 0.0001315 -0.0001003 0.0000122 + 5 CARBON 6.0 0.0000074 -0.0000058 0.0000303 + 6 CARBON 6.0 0.0000551 -0.0000624 0.0000761 + 7 CARBON 6.0 -0.0000511 0.0000853 -0.0000142 + 8 OXYGEN 8.0 -0.0000069 -0.0000026 -0.0000065 + 9 OXYGEN 8.0 -0.0000046 0.0001133 0.0000139 + 10 OXYGEN 8.0 0.0000161 0.0000036 0.0000052 + 11 CARBON 6.0 -0.0000461 0.0000490 0.0001066 + 12 CARBON 6.0 0.0000287 -0.0001249 -0.0000600 + 13 OXYGEN 8.0 0.0000194 0.0000162 0.0000249 + 14 HYDROGEN 1.0 0.0000110 -0.0000099 -0.0000392 + 15 HYDROGEN 1.0 -0.0000042 0.0000181 0.0000587 + 16 HYDROGEN 1.0 0.0000256 -0.0000019 -0.0000423 + 17 HYDROGEN 1.0 -0.0000040 -0.0000451 0.0000305 + 18 HYDROGEN 1.0 -0.0000465 0.0000276 -0.0000091 + 19 HYDROGEN 1.0 0.0000121 0.0000257 -0.0000410 + 20 HYDROGEN 1.0 0.0000033 -0.0000088 0.0000028 + 21 HYDROGEN 1.0 -0.0000133 0.0000173 0.0000204 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7010655 -0.0000238 + 2 SYM.CRD. 1.0764594 -0.0000001 + 3 SYM.CRD. 0.1365676 0.0000190 + 4 SYM.CRD. -0.8739289 0.0000285 + 5 SYM.CRD. 1.4581349 -0.0000095 + 6 SYM.CRD. -2.9209426 0.0000243 + 7 SYM.CRD. 0.8473316 0.0000032 + 8 SYM.CRD. 0.2422683 -0.0000248 + 9 SYM.CRD. 1.5163277 -0.0000072 + 10 SYM.CRD. 0.8204076 -0.0000179 + 11 SYM.CRD. 0.2646563 -0.0000177 + 12 SYM.CRD. -0.8954536 0.0000410 + 13 SYM.CRD. -3.0867445 -0.0000038 + 14 SYM.CRD. 0.2017885 -0.0000082 + 15 SYM.CRD. 1.3287805 0.0000211 + 16 SYM.CRD. 1.6458282 -0.0000518 + 17 SYM.CRD. 0.5134008 0.0000273 + 18 SYM.CRD. -0.6920404 0.0000162 + 19 SYM.CRD. 0.1438273 -0.0000438 + 20 SYM.CRD. -1.6039864 -0.0000033 + 21 SYM.CRD. -1.1455171 -0.0000208 + 22 SYM.CRD. -1.3192281 -0.0000638 + 23 SYM.CRD. -1.3501286 0.0000348 + 24 SYM.CRD. 0.9407465 0.0000122 + 25 SYM.CRD. -0.0847772 -0.0000065 + 26 SYM.CRD. -0.3142663 0.0000162 + 27 SYM.CRD. 2.6122640 0.0000082 + 28 SYM.CRD. 0.2473439 -0.0000353 + 29 SYM.CRD. -0.7765438 0.0000038 + 30 SYM.CRD. -2.1537704 -0.0000560 + 31 SYM.CRD. -0.6161586 0.0000042 + 32 SYM.CRD. -0.6401402 -0.0000274 + 33 SYM.CRD. 0.4972612 -0.0000114 + 34 SYM.CRD. -0.0033966 -0.0000424 + 35 SYM.CRD. -0.6059182 0.0000189 + 36 SYM.CRD. 0.5654199 0.0000006 + 37 SYM.CRD. -0.0526202 -0.0000022 + 38 SYM.CRD. 0.2190700 -0.0000234 + 39 SYM.CRD. 0.0095487 0.0000474 + 40 SYM.CRD. 0.1393799 0.0000201 + 41 SYM.CRD. 0.0628915 -0.0000893 + 42 SYM.CRD. -0.4373469 0.0000046 + 43 SYM.CRD. 0.1936006 -0.0001194 + 44 SYM.CRD. -0.0047371 -0.0000185 + 45 SYM.CRD. 0.1716015 0.0000262 + 46 SYM.CRD. 0.1207453 -0.0000689 + 47 SYM.CRD. 0.0438472 0.0000245 + 48 SYM.CRD. 1.0059087 -0.0000541 + 49 SYM.CRD. -0.1196370 -0.0000358 + 50 SYM.CRD. -0.3548699 -0.0000308 + 51 SYM.CRD. -0.6301590 -0.0000565 + 52 SYM.CRD. 0.4233756 0.0000009 + 53 SYM.CRD. 0.5102437 0.0000341 + 54 SYM.CRD. -0.2209836 -0.0000333 + 55 SYM.CRD. 0.5508839 -0.0000482 + 56 SYM.CRD. 0.3525771 -0.0000230 + 57 SYM.CRD. 0.2712392 -0.0000402 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002379 RMS GRADIENT = 0.0000600 + + NSERCH: 36 E= -648.1465159384 GRAD. MAX= 0.0002379 R.M.S.= 0.0000600 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004207 + PREDICTED ENERGY CHANGE WAS -0.0000002812 RATIO= 1.496 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008281 + RADIUS OF STEP TAKEN= 0.00828 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001236 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 37 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0889132617 -0.1917649526 0.3200617993 + CARBON 6.0 0.8083163522 2.0789338187 -0.6613502998 + CARBON 6.0 2.8390514011 0.9364781000 -0.0024941704 + CARBON 6.0 2.1955833204 2.0762283355 -0.5019972785 + CARBON 6.0 -3.6418029404 0.9480102006 -0.0847814019 + CARBON 6.0 0.6887535655 -0.2175530978 0.1555076079 + CARBON 6.0 0.0603602919 0.9464071213 -0.3332464970 + OXYGEN 8.0 0.6047041084 -2.4626579602 1.0149704204 + OXYGEN 8.0 -1.9200083175 1.0804103573 1.6477018167 + OXYGEN 8.0 -1.3203340937 -1.5642439712 0.2046305132 + CARBON 6.0 0.0250867113 -1.4917411816 0.5068396040 + CARBON 6.0 -2.2530154618 1.0191079689 0.4702167614 + OXYGEN 8.0 -1.3237378542 1.0293081519 -0.5859968381 + HYDROGEN 1.0 -1.6570467639 -2.4433635484 0.4845240715 + HYDROGEN 1.0 2.5631413616 -1.0869933758 0.7050741618 + HYDROGEN 1.0 0.2852711382 2.9489056809 -1.0403534391 + HYDROGEN 1.0 3.9151928717 0.9278586727 0.1316363020 + HYDROGEN 1.0 2.7680533515 2.9610279433 -0.7607678734 + HYDROGEN 1.0 -3.7542396951 0.0179474529 -0.6509631377 + HYDROGEN 1.0 -4.3649340077 0.9803994706 0.7304990938 + HYDROGEN 1.0 -3.8199069726 1.7783660372 -0.7755394975 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480312 1.0837715 + 2 STRETCH 1 6 2.6645741 1.4100320 + 3 STRETCH 1 3 2.6318680 1.3927247 + 4 STRETCH 2 7 2.6386605 1.3963191 + 5 STRETCH 2 4 2.6387981 1.3963919 + 6 STRETCH 2 16 2.0476040 1.0835454 + 7 STRETCH 3 4 2.6473605 1.4009230 + 8 STRETCH 3 17 2.0494126 1.0845025 + 9 STRETCH 4 18 2.0506396 1.0851518 + 10 STRETCH 5 20 2.0602779 1.0902522 + 11 STRETCH 5 12 2.8294244 1.4972670 + 12 STRETCH 5 21 2.0686749 1.0946957 + 13 STRETCH 5 19 2.0685556 1.0946326 + 14 STRETCH 6 11 2.7949061 1.4790007 + 15 STRETCH 6 7 2.6648233 1.4101638 + 16 STRETCH 7 13 2.6634298 1.4094265 + 17 STRETCH 8 11 2.3426754 1.2396905 + 18 STRETCH 9 12 2.3152983 1.2252032 + 19 STRETCH 10 14 1.8559448 0.9821237 + 20 STRETCH 10 11 2.6094264 1.3808491 + 21 STRETCH 12 13 2.6585752 1.4068575 + 22 BEND 1 3 17 2.0936756 119.9587757 + 23 BEND 1 3 4 2.0877752 119.6207086 + 24 BEND 1 6 11 2.0193013 115.6974413 + 25 BEND 1 6 7 2.0576525 117.8948030 + 26 BEND 2 7 13 2.0221581 115.8611273 + 27 BEND 2 4 3 2.0927574 119.9061669 + 28 BEND 2 7 6 2.1085560 120.8113596 + 29 BEND 2 4 18 2.0889858 119.6900725 + 30 BEND 3 1 6 2.1207273 121.5087261 + 31 BEND 3 1 15 2.1126916 121.0483106 + 32 BEND 3 4 18 2.1014233 120.4026837 + 33 BEND 4 3 17 2.1017320 120.4203727 + 34 BEND 4 2 16 2.1188580 121.4016234 + 35 BEND 4 2 7 2.0987605 120.2501184 + 36 BEND 5 12 13 1.9121193 109.5563682 + 37 BEND 5 12 9 2.2277642 127.6414839 + 38 BEND 6 11 8 2.1679619 124.2150642 + 39 BEND 6 7 13 2.1511419 123.2513524 + 40 BEND 6 1 15 2.0497602 117.4426072 + 41 BEND 6 11 10 2.0157982 115.4967318 + 42 BEND 7 13 12 2.1101771 120.9042399 + 43 BEND 7 6 11 2.2061684 126.4041364 + 44 BEND 7 2 16 2.0655656 118.3481903 + 45 BEND 8 11 10 2.0991803 120.2741703 + 46 BEND 9 12 13 2.1431672 122.7944376 + 47 BEND 11 10 14 1.8951250 108.5826665 + 48 BEND 12 5 19 1.9042897 109.1077623 + 49 BEND 12 5 21 1.9270740 110.4132057 + 50 BEND 12 5 20 1.9141184 109.6709060 + 51 BEND 19 5 21 1.8769556 107.5416347 + 52 BEND 19 5 20 1.9218593 110.1144272 + 53 BEND 20 5 21 1.9192161 109.9629814 + 54 TORSION 1 6 7 13 3.1003980 177.6397182 + 55 TORSION 1 3 4 18 -3.1377544 -179.7800855 + 56 TORSION 1 6 7 2 0.0165166 0.9463288 + 57 TORSION 1 3 4 2 0.0104473 0.5985867 + 58 TORSION 1 6 11 10 -3.0203453 -173.0530365 + 59 TORSION 1 6 11 8 0.0974400 5.5829013 + 60 TORSION 2 7 6 11 -3.1124255 -178.3288431 + 61 TORSION 2 4 3 17 -3.1335472 -179.5390287 + 62 TORSION 2 7 13 12 -1.9869058 -113.8413193 + 63 TORSION 3 1 6 7 -0.0137111 -0.7855890 + 64 TORSION 3 4 2 16 3.1356436 179.6591458 + 65 TORSION 3 4 2 7 -0.0076313 -0.4372437 + 66 TORSION 3 1 6 11 3.1165822 178.5670047 + 67 TORSION 4 2 7 13 -3.0940902 -177.2783126 + 68 TORSION 4 3 1 15 3.1381172 179.8008719 + 69 TORSION 4 2 7 6 -0.0061271 -0.3510562 + 70 TORSION 4 3 1 6 0.0004112 0.0235619 + 71 TORSION 5 12 13 7 -3.0207986 -173.0790118 + 72 TORSION 6 11 10 14 -3.1341789 -179.5752216 + 73 TORSION 6 7 13 12 1.2097661 69.3144925 + 74 TORSION 6 7 2 16 3.1338340 179.5554613 + 75 TORSION 6 1 3 17 -3.1387908 -179.8394661 + 76 TORSION 7 6 11 10 0.1088395 6.2360426 + 77 TORSION 7 6 11 8 -3.0565606 -175.1280197 + 78 TORSION 7 2 4 18 3.1405230 179.9387140 + 79 TORSION 7 6 1 15 3.1316336 179.4293874 + 80 TORSION 7 13 12 9 0.1371964 7.8607735 + 81 TORSION 8 11 10 14 0.0302095 1.7308795 + 82 TORSION 9 12 5 19 -2.0843826 -119.4263232 + 83 TORSION 9 12 5 21 2.1395380 122.5864996 + 84 TORSION 9 12 5 20 0.0220011 1.2605713 + 85 TORSION 11 6 1 15 -0.0212584 -1.2180188 + 86 TORSION 11 6 7 13 -0.0285441 -1.6354537 + 87 TORSION 13 12 5 19 1.0746228 61.5713511 + 88 TORSION 13 12 5 21 -0.9846419 -56.4158261 + 89 TORSION 13 12 5 20 -3.1021788 -177.7417544 + 90 TORSION 13 7 2 16 0.0458708 2.6282049 + 91 TORSION 15 1 3 17 -0.0010848 -0.0621561 + 92 TORSION 16 2 4 18 0.0006127 0.0351035 + 93 TORSION 17 3 4 18 0.0014364 0.0822990 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855289 * 1.3927247 * 2.4147367 * 5.8569697 + 2 CARB 2.7855289 * 0.0000000 2.4214007 * 1.3963919 * 4.6276324 + 3 CARB 1.3927247 * 2.4214007 * 0.0000000 1.4009230 * 6.4813870 + 4 CARB 2.4147367 * 1.3963919 * 1.4009230 * 0.0000000 5.9600355 + 5 CARB 5.8569697 4.6276324 6.4813870 5.9600355 0.0000000 + 6 CARB 1.4100320 * 2.4403697 * 2.4455129 * 2.8221059 * 4.4911019 + 7 CARB 2.4160452 * 1.3963191 * 2.7983245 * 2.4216007 * 3.7104919 + 8 OXYG 2.8004874 * 4.8453653 4.1930500 5.0431713 5.5565217 + 9 OXYG 4.4105000 3.7111354 5.0390984 4.7487845 2.4461408 * + 10 OXYG 3.6769540 4.3074145 4.8576743 5.1101895 3.4328411 + 11 CARB 2.4462633 * 3.8376863 3.7515420 4.2964187 4.4439264 + 12 CARB 4.5101114 3.4315343 5.1146288 4.6746909 1.4972670 * + 13 OXYG 3.7360607 2.3776138 * 4.2045103 3.6726992 2.3730259 * + 14 HYDR 4.3736667 5.2765725 5.6458317 6.0201905 3.9704888 + 15 HYDR 1.0837715 * 3.8690595 2.1612996 * 3.4055972 6.5777234 + 16 HYDR 3.8688069 1.0835454 * 3.4130353 2.1681065 * 4.5098350 + 17 HYDR 2.1504322 * 3.4068289 1.0845025 * 2.1627070 * 7.5601209 + 18 HYDR 3.4014008 2.1514049 * 2.1630584 * 1.0851518 * 6.7524407 + 19 HYDR 5.9269980 5.0064649 6.6884750 6.2975475 1.0946326 * + 20 HYDR 6.5722578 5.4686874 7.2413130 6.7646342 1.0902522 * + 21 HYDR 6.3242324 4.6393783 6.7563378 6.0290688 1.0946957 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100320 * 2.4160452 * 2.8004874 * 4.4105000 3.6769540 + 2 CARB 2.4403697 * 1.3963191 * 4.8453653 3.7111354 4.3074145 + 3 CARB 2.4455129 * 2.7983245 * 4.1930500 5.0390984 4.8576743 + 4 CARB 2.8221059 * 2.4216007 * 5.0431713 4.7487845 5.1101895 + 5 CARB 4.4911019 3.7104919 5.5565217 2.4461408 * 3.4328411 + 6 CARB 0.0000000 1.4101638 * 2.4054597 * 3.2736816 2.4191781 * + 7 CARB 1.4101638 * 0.0000000 3.7061737 2.8042776 * 2.9153040 * + 8 OXYG 2.4054597 * 3.7061737 0.0000000 4.3963456 2.2736690 * + 9 OXYG 3.2736816 2.8042776 * 4.3963456 0.0000000 3.0718497 + 10 OXYG 2.4191781 * 2.9153040 * 2.2736690 * 3.0718497 0.0000000 + 11 CARB 1.4790007 * 2.5790611 * 1.2396905 * 3.4206615 1.3808491 * + 12 CARB 3.2066146 2.4500094 * 4.5371810 1.2252032 * 2.7593727 * + 13 OXYG 2.4808494 * 1.4094265 * 4.2983499 2.3124791 * 2.7113863 * + 14 HYDR 3.2504251 3.8870015 2.3232009 * 3.7200959 0.9821237 * + 15 HYDR 2.1380551 * 3.3877338 2.4132893 * 5.0680190 3.9445651 + 16 HYDR 3.4087157 2.1355528 * 5.7975352 3.9471728 4.9493912 + 17 HYDR 3.4238062 3.8828075 4.8202923 6.0308623 5.7988487 + 18 HYDR 3.9072274 3.4019220 6.1032528 5.5960138 6.1745439 + 19 HYDR 4.5217303 3.9388011 5.2848017 3.1268343 3.0264280 + 20 HYDR 5.2254630 4.5514767 6.0525095 2.6132211 * 4.0026662 + 21 HYDR 5.0178244 3.9930255 6.3850915 3.1573494 4.2873814 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462633 * 4.5101114 3.7360607 4.3736667 1.0837715 * + 2 CARB 3.8376863 3.4315343 2.3776138 * 5.2765725 3.8690595 + 3 CARB 3.7515420 5.1146288 4.2045103 5.6458317 2.1612996 * + 4 CARB 4.2964187 4.6746909 3.6726992 6.0201905 3.4055972 + 5 CARB 4.4439264 1.4972670 * 2.3730259 * 3.9704888 6.5777234 + 6 CARB 1.4790007 * 3.2066146 2.4808494 * 3.2504251 2.1380551 * + 7 CARB 2.5790611 * 2.4500094 * 1.4094265 * 3.8870015 3.3877338 + 8 OXYG 1.2396905 * 4.5371810 4.2983499 2.3232009 * 2.4132893 * + 9 OXYG 3.4206615 1.2252032 * 2.3124791 * 3.7200959 5.0680190 + 10 OXYG 1.3808491 * 2.7593727 * 2.7113863 * 0.9821237 * 3.9445651 + 11 CARB 0.0000000 3.3904947 3.0609327 1.9327846 * 2.5777585 * + 12 CARB 3.3904947 0.0000000 1.4068575 * 3.5134161 5.2617666 + 13 OXYG 3.0609327 1.4068575 * 0.0000000 3.6491860 4.6101439 + 14 HYDR 1.9327846 * 3.5134161 3.6491860 0.0000000 4.4382846 + 15 HYDR 2.5777585 * 5.2617666 4.6101439 4.4382846 0.0000000 + 16 HYDR 4.7096546 3.5282914 2.5456246 * 5.9308024 4.9521401 + 17 HYDR 4.5965386 6.1781678 5.2888264 6.5222330 2.4932916 * + 18 HYDR 5.3812496 5.5224549 4.5282272 7.0950483 4.3101228 + 19 HYDR 4.2311907 2.1243919 * 2.6333268 * 3.4271856 6.5550770 + 20 HYDR 5.0431919 2.1282493 * 3.3142763 4.3721059 7.2300061 + 21 HYDR 5.2078857 2.1409181 * 2.6130202 * 4.9080266 7.1516297 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688069 2.1504322 * 3.4014008 5.9269980 6.5722578 + 2 CARB 1.0835454 * 3.4068289 2.1514049 * 5.0064649 5.4686874 + 3 CARB 3.4130353 1.0845025 * 2.1630584 * 6.6884750 7.2413130 + 4 CARB 2.1681065 * 2.1627070 * 1.0851518 * 6.2975475 6.7646342 + 5 CARB 4.5098350 7.5601209 6.7524407 1.0946326 * 1.0902522 * + 6 CARB 3.4087157 3.4238062 3.9072274 4.5217303 5.2254630 + 7 CARB 2.1355528 * 3.8828075 3.4019220 3.9388011 4.5514767 + 8 OXYG 5.7975352 4.8202923 6.1032528 5.2848017 6.0525095 + 9 OXYG 3.9471728 6.0308623 5.5960138 3.1268343 2.6132211 * + 10 OXYG 4.9493912 5.7988487 6.1745439 3.0264280 4.0026662 + 11 CARB 4.7096546 4.5965386 5.3812496 4.2311907 5.0431919 + 12 CARB 3.5282914 6.1781678 5.5224549 2.1243919 * 2.1282493 * + 13 OXYG 2.5456246 * 5.2888264 4.5282272 2.6333268 * 3.3142763 + 14 HYDR 5.9308024 6.5222330 7.0950483 3.4271856 4.3721059 + 15 HYDR 4.9521401 2.4932916 * 4.3101228 6.5550770 7.2300061 + 16 HYDR 0.0000000 4.3167723 2.4985041 * 5.0059753 5.3512002 + 17 HYDR 4.3167723 0.0000000 2.4992182 * 7.7627699 8.3019214 + 18 HYDR 2.4985041 * 2.4992182 * 0.0000000 7.1564018 7.5515743 + 19 HYDR 5.0059753 7.7627699 7.1564018 0.0000000 1.7910051 * + 20 HYDR 5.3512002 8.3019214 7.5515743 1.7910051 * 0.0000000 + 21 HYDR 4.2770056 7.8344177 6.6932898 1.7660422 * 1.7894014 * + + 21 HYDR + + 1 CARB 6.3242324 + 2 CARB 4.6393783 + 3 CARB 6.7563378 + 4 CARB 6.0290688 + 5 CARB 1.0946957 * + 6 CARB 5.0178244 + 7 CARB 3.9930255 + 8 OXYG 6.3850915 + 9 OXYG 3.1573494 + 10 OXYG 4.2873814 + 11 CARB 5.2078857 + 12 CARB 2.1409181 * + 13 OXYG 2.6130202 * + 14 HYDR 4.9080266 + 15 HYDR 7.1516297 + 16 HYDR 4.2770056 + 17 HYDR 7.8344177 + 18 HYDR 6.6932898 + 19 HYDR 1.7660422 * + 20 HYDR 1.7894014 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 6579.8 ( 109.7 MIN) + TOTAL WALL CLOCK TIME= 6580.1 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 6579.8 ( 109.7 MIN) + TOTAL WALL CLOCK TIME= 6580.1 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448148204 -648.1448148204 0.004357279 0.001211786 0.000000000 1.000000000 25816521 595038 + 2 1 0 -648.1448461364 -0.0000313159 0.002048420 0.000754905 0.000000000 1.000000000 23823319 728681 + 3 2 0 -648.1448418256 0.0000043108 0.001171578 0.001230814 0.000000000 1.000000000 22475790 769335 + 4 3 0 -648.1448502923 -0.0000084668 0.000300877 0.000138310 0.000000000 1.000000000 21883267 785626 + 5 4 0 -648.1448505518 -0.0000002595 0.000047563 0.000030536 0.000000000 1.000000000 19975046 833959 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464827684 -0.0016322165 0.004358308 0.001228440 25816387 595060 + 7 6 0 -648.1465120315 -0.0000292631 0.002028725 0.000750377 23812976 729356 + 8 7 0 -648.1465079810 0.0000040505 0.001165499 0.001208707 22454795 769780 + 9 8 0 -648.1465161454 -0.0000081644 0.000298798 0.000139483 21843413 786535 + 10 9 0 -648.1465164117 -0.0000002664 0.000050426 0.000030619 20025585 832872 + 11 10 0 -648.1465164248 -0.0000000131 0.000031787 0.000023055 18699928 862637 + 12 11 0 -648.1465164283 -0.0000000035 0.000010257 0.000010774 17339606 894006 + 13 12 0 -648.1465164289 -0.0000000005 0.000003195 0.000003177 15802545 926337 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465164289 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3220331296 + TOTAL ELECTRON NUMBER = 94.0001518763 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.77 TOTAL CPU TIME = 6721.5 ( 112.0 MIN) + TOTAL WALL CLOCK TIME= 6721.9 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 6721.7 ( 112.0 MIN) + TOTAL WALL CLOCK TIME= 6722.1 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 6755.5 ( 112.6 MIN) + TOTAL WALL CLOCK TIME= 6755.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 6758.8 ( 112.6 MIN) + TOTAL WALL CLOCK TIME= 6759.2 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 37 ENERGY= -648.1465164 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000122 -0.0000758 -0.0001884 + 2 CARBON 6.0 -0.0000726 -0.0000163 0.0000833 + 3 CARBON 6.0 -0.0000288 0.0001655 -0.0000362 + 4 CARBON 6.0 0.0001574 -0.0001272 0.0000297 + 5 CARBON 6.0 0.0000336 0.0000260 0.0000173 + 6 CARBON 6.0 0.0000521 -0.0000689 0.0001004 + 7 CARBON 6.0 -0.0000893 0.0000790 -0.0000375 + 8 OXYGEN 8.0 -0.0000140 0.0000022 0.0000460 + 9 OXYGEN 8.0 -0.0000032 0.0001282 0.0000099 + 10 OXYGEN 8.0 -0.0000077 0.0000300 0.0000501 + 11 CARBON 6.0 -0.0000090 0.0000213 -0.0000186 + 12 CARBON 6.0 0.0000058 -0.0001888 -0.0000440 + 13 OXYGEN 8.0 0.0000429 0.0000466 0.0000224 + 14 HYDROGEN 1.0 0.0000123 -0.0000219 -0.0000452 + 15 HYDROGEN 1.0 -0.0000272 0.0000004 0.0000506 + 16 HYDROGEN 1.0 0.0000231 -0.0000061 -0.0000527 + 17 HYDROGEN 1.0 -0.0000040 -0.0000580 0.0000337 + 18 HYDROGEN 1.0 -0.0000679 0.0000407 -0.0000142 + 19 HYDROGEN 1.0 -0.0000004 0.0000152 -0.0000247 + 20 HYDROGEN 1.0 -0.0000016 -0.0000071 0.0000001 + 21 HYDROGEN 1.0 -0.0000136 0.0000151 0.0000180 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7009393 -0.0000096 + 2 SYM.CRD. 1.0764032 0.0000044 + 3 SYM.CRD. 0.1368507 0.0000146 + 4 SYM.CRD. -0.8733999 0.0000261 + 5 SYM.CRD. 1.4582113 -0.0000037 + 6 SYM.CRD. -2.9208848 0.0000197 + 7 SYM.CRD. 0.8471706 -0.0000131 + 8 SYM.CRD. 0.2434392 0.0000014 + 9 SYM.CRD. 1.5163279 -0.0000080 + 10 SYM.CRD. 0.8204106 -0.0000196 + 11 SYM.CRD. 0.2645401 -0.0000139 + 12 SYM.CRD. -0.8953681 0.0000400 + 13 SYM.CRD. -3.0867863 -0.0000286 + 14 SYM.CRD. 0.2016089 -0.0000295 + 15 SYM.CRD. 1.3288098 0.0000293 + 16 SYM.CRD. 1.6456775 -0.0000669 + 17 SYM.CRD. 0.5133463 0.0000382 + 18 SYM.CRD. -0.6921027 0.0000181 + 19 SYM.CRD. 0.1450188 -0.0000387 + 20 SYM.CRD. -1.6043993 -0.0000124 + 21 SYM.CRD. -1.1450607 -0.0000095 + 22 SYM.CRD. -1.3189436 -0.0000463 + 23 SYM.CRD. -1.3503045 0.0000294 + 24 SYM.CRD. 0.9400230 -0.0000019 + 25 SYM.CRD. -0.0845986 0.0000028 + 26 SYM.CRD. -0.3143863 0.0000106 + 27 SYM.CRD. 2.6124302 0.0000097 + 28 SYM.CRD. 0.2495414 -0.0000145 + 29 SYM.CRD. -0.7751202 -0.0000131 + 30 SYM.CRD. -2.1534577 -0.0000456 + 31 SYM.CRD. -0.6170761 0.0000164 + 32 SYM.CRD. -0.6387301 -0.0000194 + 33 SYM.CRD. 0.4977726 -0.0000095 + 34 SYM.CRD. -0.0028257 -0.0000564 + 35 SYM.CRD. -0.6045174 0.0000348 + 36 SYM.CRD. 0.5664626 0.0000144 + 37 SYM.CRD. -0.0522224 -0.0000011 + 38 SYM.CRD. 0.2192907 -0.0000286 + 39 SYM.CRD. 0.0094323 0.0000213 + 40 SYM.CRD. 0.1390964 0.0000060 + 41 SYM.CRD. 0.0630570 -0.0001118 + 42 SYM.CRD. -0.4370090 0.0000391 + 43 SYM.CRD. 0.1938215 -0.0001139 + 44 SYM.CRD. -0.0047690 -0.0000078 + 45 SYM.CRD. 0.1715653 0.0000028 + 46 SYM.CRD. 0.1206354 -0.0001057 + 47 SYM.CRD. 0.0438763 0.0000319 + 48 SYM.CRD. 1.0059760 -0.0000485 + 49 SYM.CRD. -0.1192934 -0.0000376 + 50 SYM.CRD. -0.3546751 -0.0000164 + 51 SYM.CRD. -0.6296138 -0.0000081 + 52 SYM.CRD. 0.4230048 0.0000055 + 53 SYM.CRD. 0.5100440 0.0000082 + 54 SYM.CRD. -0.2209555 -0.0000596 + 55 SYM.CRD. 0.5512840 -0.0000318 + 56 SYM.CRD. 0.3528747 -0.0000008 + 57 SYM.CRD. 0.2711320 -0.0000468 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001951 RMS GRADIENT = 0.0000624 + + NSERCH: 37 E= -648.1465164289 GRAD. MAX= 0.0001951 R.M.S.= 0.0000624 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004905 + PREDICTED ENERGY CHANGE WAS -0.0000003346 RATIO= 1.466 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008586 + RADIUS OF STEP TAKEN= 0.00859 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001231 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 38 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888721305 -0.1916479835 0.3203524201 + CARBON 6.0 0.8084402343 2.0790442676 -0.6613921700 + CARBON 6.0 2.8390758589 0.9363900555 -0.0025195283 + CARBON 6.0 2.1956507478 2.0762256137 -0.5020623296 + CARBON 6.0 -3.6417756641 0.9479454941 -0.0847441444 + CARBON 6.0 0.6887012626 -0.2174571300 0.1554099698 + CARBON 6.0 0.0603973763 0.9464739105 -0.3333801126 + OXYGEN 8.0 0.6045677455 -2.4624952768 1.0150765485 + OXYGEN 8.0 -1.9198754969 1.0797209035 1.6477041939 + OXYGEN 8.0 -1.3205006066 -1.5640638739 0.2047969981 + CARBON 6.0 0.0250559850 -1.4917065469 0.5065682219 + CARBON 6.0 -2.2529845541 1.0189224089 0.4702424183 + OXYGEN 8.0 -1.3237134255 1.0296367649 -0.5860893106 + HYDROGEN 1.0 -1.6571731940 -2.4431552791 0.4848248062 + HYDROGEN 1.0 2.5629438874 -1.0870351620 0.7051826957 + HYDROGEN 1.0 0.2853238128 2.9489699606 -1.0404029985 + HYDROGEN 1.0 3.9152405469 0.9278712569 0.1314334650 + HYDROGEN 1.0 2.7683398161 2.9608840164 -0.7608324130 + HYDROGEN 1.0 -3.7551040473 0.0163056687 -0.6482031278 + HYDROGEN 1.0 -4.3649693248 0.9830904063 0.7303836806 + HYDROGEN 1.0 -3.8189841088 1.7765065740 -0.7778227712 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480276 1.0837696 + 2 STRETCH 1 6 2.6646816 1.4100889 + 3 STRETCH 1 3 2.6317593 1.3926671 + 4 STRETCH 2 7 2.6387746 1.3963795 + 5 STRETCH 2 4 2.6386875 1.3963334 + 6 STRETCH 2 16 2.0476040 1.0835454 + 7 STRETCH 3 4 2.6474811 1.4009868 + 8 STRETCH 3 17 2.0494132 1.0845028 + 9 STRETCH 4 18 2.0506402 1.0851522 + 10 STRETCH 5 20 2.0603020 1.0902649 + 11 STRETCH 5 12 2.8294118 1.4972603 + 12 STRETCH 5 21 2.0686021 1.0946572 + 13 STRETCH 5 19 2.0686088 1.0946607 + 14 STRETCH 6 11 2.7949097 1.4790026 + 15 STRETCH 6 7 2.6647261 1.4101124 + 16 STRETCH 7 13 2.6634685 1.4094470 + 17 STRETCH 8 11 2.3426851 1.2396957 + 18 STRETCH 9 12 2.3152609 1.2251834 + 19 STRETCH 10 14 1.8559435 0.9821231 + 20 STRETCH 10 11 2.6094810 1.3808780 + 21 STRETCH 12 13 2.6587420 1.4069458 + 22 BEND 1 3 17 2.0938660 119.9696851 + 23 BEND 1 3 4 2.0877865 119.6213556 + 24 BEND 1 6 11 2.0192269 115.6931786 + 25 BEND 1 6 7 2.0576811 117.8964432 + 26 BEND 2 7 13 2.0220546 115.8551928 + 27 BEND 2 4 3 2.0927718 119.9069934 + 28 BEND 2 7 6 2.1085502 120.8110295 + 29 BEND 2 4 18 2.0891447 119.6991744 + 30 BEND 3 1 6 2.1206929 121.5067509 + 31 BEND 3 1 15 2.1128293 121.0562038 + 32 BEND 3 4 18 2.1012501 120.3927623 + 33 BEND 4 3 17 2.1015306 120.4088341 + 34 BEND 4 2 16 2.1190075 121.4101889 + 35 BEND 4 2 7 2.0987432 120.2491255 + 36 BEND 5 12 13 1.9120867 109.5544993 + 37 BEND 5 12 9 2.2278303 127.6452731 + 38 BEND 6 11 8 2.1679735 124.2157327 + 39 BEND 6 7 13 2.1512619 123.2582288 + 40 BEND 6 1 15 2.0496539 117.4365157 + 41 BEND 6 11 10 2.0158345 115.4988113 + 42 BEND 7 13 12 2.1101138 120.9006133 + 43 BEND 7 6 11 2.2062151 126.4068116 + 44 BEND 7 2 16 2.0654332 118.3406060 + 45 BEND 8 11 10 2.0991511 120.2724979 + 46 BEND 9 12 13 2.1431344 122.7925538 + 47 BEND 11 10 14 1.8950746 108.5797768 + 48 BEND 12 5 19 1.9041019 109.0970028 + 49 BEND 12 5 21 1.9272609 110.4239154 + 50 BEND 12 5 20 1.9141107 109.6704628 + 51 BEND 19 5 21 1.8770929 107.5494991 + 52 BEND 19 5 20 1.9215428 110.0962949 + 53 BEND 20 5 21 1.9194007 109.9735601 + 54 TORSION 1 6 7 13 3.1008040 177.6629797 + 55 TORSION 1 3 4 18 -3.1379843 -179.7932584 + 56 TORSION 1 6 7 2 0.0166939 0.9564914 + 57 TORSION 1 3 4 2 0.0101951 0.5841349 + 58 TORSION 1 6 11 10 -3.0210203 -173.0917156 + 59 TORSION 1 6 11 8 0.0976950 5.5975094 + 60 TORSION 2 7 6 11 -3.1123399 -178.3239389 + 61 TORSION 2 4 3 17 -3.1336447 -179.5446172 + 62 TORSION 2 7 13 12 -1.9873206 -113.8650825 + 63 TORSION 3 1 6 7 -0.0142802 -0.8181977 + 64 TORSION 3 4 2 16 3.1356517 179.6596072 + 65 TORSION 3 4 2 7 -0.0077621 -0.4447350 + 66 TORSION 3 1 6 11 3.1160958 178.5391379 + 67 TORSION 4 2 7 13 -3.0941438 -177.2813826 + 68 TORSION 4 3 1 15 3.1378755 179.7870207 + 69 TORSION 4 2 7 6 -0.0059614 -0.3415608 + 70 TORSION 4 3 1 6 0.0010228 0.0585999 + 71 TORSION 5 12 13 7 -3.0205820 -173.0666027 + 72 TORSION 6 11 10 14 -3.1338603 -179.5569688 + 73 TORSION 6 7 13 12 1.2091306 69.2780820 + 74 TORSION 6 7 2 16 3.1338654 179.5572603 + 75 TORSION 6 1 3 17 -3.1383327 -179.8132208 + 76 TORSION 7 6 11 10 0.1082550 6.2025569 + 77 TORSION 7 6 11 8 -3.0562150 -175.1082180 + 78 TORSION 7 2 4 18 3.1403714 179.9300249 + 79 TORSION 7 6 1 15 3.1318875 179.4439384 + 80 TORSION 7 13 12 9 0.1373734 7.8709154 + 81 TORSION 8 11 10 14 0.0296371 1.6980788 + 82 TORSION 9 12 5 19 -2.0807534 -119.2183876 + 83 TORSION 9 12 5 21 2.1430033 122.7850430 + 84 TORSION 9 12 5 20 0.0251206 1.4393036 + 85 TORSION 11 6 1 15 -0.0209217 -1.1987261 + 86 TORSION 11 6 7 13 -0.0282298 -1.6174506 + 87 TORSION 13 12 5 19 1.0782112 61.7769517 + 88 TORSION 13 12 5 21 -0.9812174 -56.2196178 + 89 TORSION 13 12 5 20 -3.0991001 -177.5653571 + 90 TORSION 13 7 2 16 0.0456829 2.6174385 + 91 TORSION 15 1 3 17 -0.0014800 -0.0848001 + 92 TORSION 16 2 4 18 0.0005998 0.0343671 + 93 TORSION 17 3 4 18 0.0013612 0.0779895 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7855649 * 1.3926671 * 2.4147502 * 5.8568849 + 2 CARB 2.7855649 * 0.0000000 2.4214155 * 1.3963334 * 4.6277780 + 3 CARB 1.3926671 * 2.4214155 * 0.0000000 1.4009868 * 6.4813834 + 4 CARB 2.4147502 * 1.3963334 * 1.4009868 * 0.0000000 5.9600938 + 5 CARB 5.8568849 4.6277780 6.4813834 5.9600938 0.0000000 + 6 CARB 1.4100889 * 2.4403733 * 2.4454889 * 2.8220821 * 4.4909763 + 7 CARB 2.4160707 * 1.3963795 * 2.7983253 * 2.4215903 * 3.7105131 + 8 OXYG 2.8004551 * 4.8453785 4.1929643 5.0431382 5.5562707 + 9 OXYG 4.4100226 3.7113717 5.0389880 4.7489024 2.4461566 * + 10 OXYG 3.6770506 4.3075410 4.8577079 5.1102522 3.4325418 + 11 CARB 2.4462554 * 3.8377186 3.7514706 4.2963888 4.4437829 + 12 CARB 4.5099520 3.4317309 5.1146256 4.6747858 1.4972603 * + 13 OXYG 3.7361629 2.3776051 * 4.2045289 3.6726466 2.3730640 * + 14 HYDR 4.3736932 5.2766800 5.6458026 6.0202161 3.9702166 + 15 HYDR 1.0837696 * 3.8690915 2.1613285 * 3.4056664 6.5775129 + 16 HYDR 3.8688400 1.0835454 * 3.4131114 2.1681426 * 4.5099327 + 17 HYDR 2.1504965 * 3.4067550 1.0845028 * 2.1626428 * 7.5601342 + 18 HYDR 3.4013372 2.1514498 * 2.1630113 * 1.0851522 * 6.7526733 + 19 HYDR 5.9273436 5.0080935 6.6892953 6.2988975 1.0946607 * + 20 HYDR 6.5726863 5.4683015 7.2413807 6.7642888 1.0902649 * + 21 HYDR 6.3231627 4.6387651 6.7554906 6.0284084 1.0946572 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4100889 * 2.4160707 * 2.8004551 * 4.4100226 3.6770506 + 2 CARB 2.4403733 * 1.3963795 * 4.8453785 3.7113717 4.3075410 + 3 CARB 2.4454889 * 2.7983253 * 4.1929643 5.0389880 4.8577079 + 4 CARB 2.8220821 * 2.4215903 * 5.0431382 4.7489024 5.1102522 + 5 CARB 4.4909763 3.7105131 5.5562707 2.4461566 * 3.4325418 + 6 CARB 0.0000000 1.4101124 * 2.4054732 * 3.2732683 2.4192315 * + 7 CARB 1.4101124 * 0.0000000 3.7061473 2.8042700 * 2.9153583 * + 8 OXYG 2.4054732 * 3.7061473 0.0000000 4.3954894 2.2736799 * + 9 OXYG 3.2732683 2.8042700 * 4.3954894 0.0000000 3.0709655 + 10 OXYG 2.4192315 * 2.9153583 * 2.2736799 * 3.0709655 0.0000000 + 11 CARB 1.4790026 * 2.5790475 * 1.2396957 * 3.4201153 1.3808780 * + 12 CARB 3.2064418 2.4500600 * 4.5368181 1.2251834 * 2.7589501 * + 13 OXYG 2.4809025 * 1.4094470 * 4.2984865 2.3125205 * 2.7116037 * + 14 HYDR 3.2504420 3.8870418 2.3231472 * 3.7191340 0.9821231 * + 15 HYDR 2.1380368 * 3.3876999 2.4131228 * 5.0674301 3.9445004 + 16 HYDR 3.4086570 2.1355242 * 5.7974882 3.9475203 4.9494110 + 17 HYDR 3.4238732 3.8828100 4.8203698 6.0308137 5.7989748 + 18 HYDR 3.9072048 3.4019870 6.1031799 5.5963547 6.1746425 + 19 HYDR 4.5219293 3.9398449 5.2837195 3.1257169 3.0253051 + 20 HYDR 5.2260401 4.5515717 6.0538756 2.6132926 * 4.0041261 + 21 HYDR 5.0165767 3.9920025 6.3836851 3.1583706 4.2857172 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462554 * 4.5099520 3.7361629 4.3736932 1.0837696 * + 2 CARB 3.8377186 3.4317309 2.3776051 * 5.2766800 3.8690915 + 3 CARB 3.7514706 5.1146256 4.2045289 5.6458026 2.1613285 * + 4 CARB 4.2963888 4.6747858 3.6726466 6.0202161 3.4056664 + 5 CARB 4.4437829 1.4972603 * 2.3730640 * 3.9702166 6.5775129 + 6 CARB 1.4790026 * 3.2064418 2.4809025 * 3.2504420 2.1380368 * + 7 CARB 2.5790475 * 2.4500600 * 1.4094470 * 3.8870418 3.3876999 + 8 OXYG 1.2396957 * 4.5368181 4.2984865 2.3231472 * 2.4131228 * + 9 OXYG 3.4201153 1.2251834 * 2.3125205 * 3.7191340 5.0674301 + 10 OXYG 1.3808780 * 2.7589501 * 2.7116037 * 0.9821231 * 3.9445004 + 11 CARB 0.0000000 3.3902870 3.0610867 1.9327758 * 2.5776116 * + 12 CARB 3.3902870 0.0000000 1.4069458 * 3.5130024 5.2615037 + 13 OXYG 3.0610867 1.4069458 * 0.0000000 3.6494297 4.6101831 + 14 HYDR 1.9327758 * 3.5130024 3.6494297 0.0000000 4.4381311 + 15 HYDR 2.5776116 * 5.2615037 4.6101831 4.4381311 0.0000000 + 16 HYDR 4.7096143 3.5284759 2.5454355 * 5.9308203 4.9521672 + 17 HYDR 4.5965877 6.1781941 5.2888405 6.5223079 2.4935401 * + 18 HYDR 5.3812149 5.5227220 4.5282613 7.0951017 4.3101088 + 19 HYDR 4.2305091 2.1242702 * 2.6348356 * 3.4254948 6.5549023 + 20 HYDR 5.0445055 2.1282474 * 3.3142880 4.3739706 7.2306318 + 21 HYDR 5.2064884 2.1410173 * 2.6116952 * 4.9064500 7.1503973 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8688400 2.1504965 * 3.4013372 5.9273436 6.5726863 + 2 CARB 1.0835454 * 3.4067550 2.1514498 * 5.0080935 5.4683015 + 3 CARB 3.4131114 1.0845028 * 2.1630113 * 6.6892953 7.2413807 + 4 CARB 2.1681426 * 2.1626428 * 1.0851522 * 6.2988975 6.7642888 + 5 CARB 4.5099327 7.5601342 6.7526733 1.0946607 * 1.0902649 * + 6 CARB 3.4086570 3.4238732 3.9072048 4.5219293 5.2260401 + 7 CARB 2.1355242 * 3.8828100 3.4019870 3.9398449 4.5515717 + 8 OXYG 5.7974882 4.8203698 6.1031799 5.2837195 6.0538756 + 9 OXYG 3.9475203 6.0308137 5.5963547 3.1257169 2.6132926 * + 10 OXYG 4.9494110 5.7989748 6.1746425 3.0253051 4.0041261 + 11 CARB 4.7096143 4.5965877 5.3812149 4.2305091 5.0445055 + 12 CARB 3.5284759 6.1781941 5.5227220 2.1242702 * 2.1282474 * + 13 OXYG 2.5454355 * 5.2888405 4.5282613 2.6348356 * 3.3142880 + 14 HYDR 5.9308203 6.5223079 7.0951017 3.4254948 4.3739706 + 15 HYDR 4.9521672 2.4935401 * 4.3101088 6.5549023 7.2306318 + 16 HYDR 0.0000000 4.3167506 2.4987337 * 5.0079335 5.3502892 + 17 HYDR 4.3167506 0.0000000 2.4989319 * 7.7635669 8.3020278 + 18 HYDR 2.4987337 * 2.4989319 * 0.0000000 7.1581106 7.5511252 + 19 HYDR 5.0079335 7.7635669 7.1581106 0.0000000 1.7908406 * + 20 HYDR 5.3502892 8.3020278 7.5511252 1.7908406 * 0.0000000 + 21 HYDR 4.2765596 7.8335918 6.6929721 1.7661226 * 1.7894960 * + + 21 HYDR + + 1 CARB 6.3231627 + 2 CARB 4.6387651 + 3 CARB 6.7554906 + 4 CARB 6.0284084 + 5 CARB 1.0946572 * + 6 CARB 5.0165767 + 7 CARB 3.9920025 + 8 OXYG 6.3836851 + 9 OXYG 3.1583706 + 10 OXYG 4.2857172 + 11 CARB 5.2064884 + 12 CARB 2.1410173 * + 13 OXYG 2.6116952 * + 14 HYDR 4.9064500 + 15 HYDR 7.1503973 + 16 HYDR 4.2765596 + 17 HYDR 7.8335918 + 18 HYDR 6.6929721 + 19 HYDR 1.7661226 * + 20 HYDR 1.7894960 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 6758.8 ( 112.6 MIN) + TOTAL WALL CLOCK TIME= 6759.2 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 6758.9 ( 112.6 MIN) + TOTAL WALL CLOCK TIME= 6759.2 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448103791 -648.1448103791 0.004300056 0.001215086 0.000000000 1.000000000 25817087 595033 + 2 1 0 -648.1448417033 -0.0000313242 0.002076358 0.000776065 0.000000000 1.000000000 23825165 728631 + 3 2 0 -648.1448373849 0.0000043184 0.001191117 0.001247377 0.000000000 1.000000000 22481612 769196 + 4 3 0 -648.1448460206 -0.0000086357 0.000302589 0.000139474 0.000000000 1.000000000 21889978 785476 + 5 4 0 -648.1448462875 -0.0000002669 0.000048444 0.000030105 0.000000000 1.000000000 19994641 833506 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464832460 -0.0016369585 0.004363994 0.001228564 25816977 595043 + 7 6 0 -648.1465124872 -0.0000292412 0.002027745 0.000749792 23813492 729347 + 8 7 0 -648.1465084382 0.0000040490 0.001165353 0.001207598 22455327 769753 + 9 8 0 -648.1465166008 -0.0000081626 0.000298646 0.000139474 21844554 786524 + 10 9 0 -648.1465168672 -0.0000002664 0.000050471 0.000030638 20026232 832825 + 11 10 0 -648.1465168803 -0.0000000131 0.000031779 0.000023060 18700276 862632 + 12 11 0 -648.1465168838 -0.0000000035 0.000010252 0.000010773 17340025 894020 + 13 12 0 -648.1465168843 -0.0000000005 0.000003193 0.000003178 15803739 926319 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465168843 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219890718 + TOTAL ELECTRON NUMBER = 94.0001453561 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 142.00 TOTAL CPU TIME = 6900.9 ( 115.0 MIN) + TOTAL WALL CLOCK TIME= 6901.2 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 6901.1 ( 115.0 MIN) + TOTAL WALL CLOCK TIME= 6901.4 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.79 TOTAL CPU TIME = 6934.9 ( 115.6 MIN) + TOTAL WALL CLOCK TIME= 6935.2 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 6938.1 ( 115.6 MIN) + TOTAL WALL CLOCK TIME= 6938.5 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 38 ENERGY= -648.1465169 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000470 -0.0000248 -0.0001049 + 2 CARBON 6.0 -0.0000241 0.0000148 0.0000867 + 3 CARBON 6.0 -0.0000271 0.0000915 -0.0000489 + 4 CARBON 6.0 0.0001071 -0.0000960 0.0000196 + 5 CARBON 6.0 0.0000418 0.0000531 -0.0000043 + 6 CARBON 6.0 0.0000222 -0.0000364 0.0000880 + 7 CARBON 6.0 -0.0000805 0.0000250 -0.0000337 + 8 OXYGEN 8.0 -0.0000196 0.0000122 0.0000935 + 9 OXYGEN 8.0 0.0000005 0.0001294 -0.0000024 + 10 OXYGEN 8.0 -0.0000378 0.0000444 0.0000882 + 11 CARBON 6.0 0.0000297 -0.0000202 -0.0001323 + 12 CARBON 6.0 -0.0000166 -0.0002208 -0.0000029 + 13 OXYGEN 8.0 0.0000465 0.0000724 0.0000005 + 14 HYDROGEN 1.0 0.0000151 -0.0000224 -0.0000468 + 15 HYDROGEN 1.0 -0.0000357 -0.0000109 0.0000325 + 16 HYDROGEN 1.0 0.0000127 -0.0000134 -0.0000548 + 17 HYDROGEN 1.0 -0.0000024 -0.0000410 0.0000220 + 18 HYDROGEN 1.0 -0.0000544 0.0000340 -0.0000075 + 19 HYDROGEN 1.0 -0.0000092 0.0000043 -0.0000066 + 20 HYDROGEN 1.0 -0.0000052 -0.0000084 -0.0000020 + 21 HYDROGEN 1.0 -0.0000099 0.0000133 0.0000160 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7008454 0.0000073 + 2 SYM.CRD. 1.0763325 0.0000085 + 3 SYM.CRD. 0.1370631 0.0000084 + 4 SYM.CRD. -0.8729142 0.0000158 + 5 SYM.CRD. 1.4582790 0.0000046 + 6 SYM.CRD. -2.9208695 0.0000086 + 7 SYM.CRD. 0.8469860 -0.0000246 + 8 SYM.CRD. 0.2446269 0.0000251 + 9 SYM.CRD. 1.5163510 -0.0000040 + 10 SYM.CRD. 0.8204491 -0.0000108 + 11 SYM.CRD. 0.2644265 -0.0000056 + 12 SYM.CRD. -0.8953153 0.0000258 + 13 SYM.CRD. -3.0867125 -0.0000329 + 14 SYM.CRD. 0.2015152 -0.0000347 + 15 SYM.CRD. 1.3287266 0.0000257 + 16 SYM.CRD. 1.6457499 -0.0000456 + 17 SYM.CRD. 0.5133507 0.0000413 + 18 SYM.CRD. -0.6922941 0.0000062 + 19 SYM.CRD. 0.1463041 -0.0000286 + 20 SYM.CRD. -1.6048294 -0.0000118 + 21 SYM.CRD. -1.1445814 0.0000005 + 22 SYM.CRD. -1.3184542 -0.0000221 + 23 SYM.CRD. -1.3505848 0.0000171 + 24 SYM.CRD. 0.9392952 -0.0000046 + 25 SYM.CRD. -0.0844321 0.0000095 + 26 SYM.CRD. -0.3145320 0.0000034 + 27 SYM.CRD. 2.6125357 0.0000091 + 28 SYM.CRD. 0.2518006 0.0000047 + 29 SYM.CRD. -0.7736380 -0.0000290 + 30 SYM.CRD. -2.1529513 -0.0000268 + 31 SYM.CRD. -0.6180109 0.0000222 + 32 SYM.CRD. -0.6372813 -0.0000081 + 33 SYM.CRD. 0.4983095 -0.0000062 + 34 SYM.CRD. -0.0021441 -0.0000439 + 35 SYM.CRD. -0.6031805 0.0000256 + 36 SYM.CRD. 0.5674867 0.0000090 + 37 SYM.CRD. -0.0518234 0.0000001 + 38 SYM.CRD. 0.2195527 -0.0000196 + 39 SYM.CRD. 0.0093117 -0.0000175 + 40 SYM.CRD. 0.1388055 -0.0000108 + 41 SYM.CRD. 0.0634294 -0.0000865 + 42 SYM.CRD. -0.4367936 0.0000659 + 43 SYM.CRD. 0.1942489 -0.0000641 + 44 SYM.CRD. -0.0047982 0.0000063 + 45 SYM.CRD. 0.1715602 -0.0000276 + 46 SYM.CRD. 0.1207018 -0.0000878 + 47 SYM.CRD. 0.0438524 0.0000223 + 48 SYM.CRD. 1.0062132 -0.0000488 + 49 SYM.CRD. -0.1188952 -0.0000240 + 50 SYM.CRD. -0.3544487 0.0000050 + 51 SYM.CRD. -0.6290962 0.0000409 + 52 SYM.CRD. 0.4226638 0.0000053 + 53 SYM.CRD. 0.5098550 -0.0000232 + 54 SYM.CRD. -0.2207333 -0.0000799 + 55 SYM.CRD. 0.5517624 -0.0000107 + 56 SYM.CRD. 0.3530985 0.0000191 + 57 SYM.CRD. 0.2712385 -0.0000437 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002275 RMS GRADIENT = 0.0000566 + + NSERCH: 38 E= -648.1465168843 GRAD. MAX= 0.0002275 R.M.S.= 0.0000566 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000004555 + PREDICTED ENERGY CHANGE WAS -0.0000003204 RATIO= 1.421 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006548 + RADIUS OF STEP TAKEN= 0.00655 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000633 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 39 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0888149374 -0.1915420199 0.3206533010 + CARBON 6.0 0.8085025930 2.0791518543 -0.6614961003 + CARBON 6.0 2.8390302999 0.9363299378 -0.0025114507 + CARBON 6.0 2.1956355258 2.0762601433 -0.5021550742 + CARBON 6.0 -3.6417484475 0.9480315799 -0.0846540664 + CARBON 6.0 0.6886389051 -0.2173842074 0.1553227036 + CARBON 6.0 0.0604625792 0.9464985767 -0.3335120071 + OXYGEN 8.0 0.6044264574 -2.4623170235 1.0152790271 + OXYGEN 8.0 -1.9196514873 1.0789936926 1.6477083777 + OXYGEN 8.0 -1.3205938528 -1.5640306639 0.2047293831 + CARBON 6.0 0.0249816760 -1.4916585205 0.5064638972 + CARBON 6.0 -2.2529040365 1.0188936941 0.4702654304 + OXYGEN 8.0 -1.3237061591 1.0298550401 -0.5861961152 + HYDROGEN 1.0 -1.6573280566 -2.4430004620 0.4850786517 + HYDROGEN 1.0 2.5629284846 -1.0869665623 0.7053250072 + HYDROGEN 1.0 0.2852413776 2.9490342967 -1.0403972184 + HYDROGEN 1.0 3.9152252379 0.9281007895 0.1312156672 + HYDROGEN 1.0 2.7687640012 2.9606551511 -0.7608476866 + HYDROGEN 1.0 -3.7556655228 0.0152566837 -0.6461506141 + HYDROGEN 1.0 -4.3649343862 0.9851391987 0.7304020835 + HYDROGEN 1.0 -3.8183317004 1.7752844946 -0.7794060698 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480141 1.0837625 + 2 STRETCH 1 6 2.6647783 1.4101400 + 3 STRETCH 1 3 2.6316453 1.3926068 + 4 STRETCH 2 7 2.6388864 1.3964386 + 5 STRETCH 2 4 2.6385446 1.3962577 + 6 STRETCH 2 16 2.0475980 1.0835423 + 7 STRETCH 3 4 2.6476683 1.4010858 + 8 STRETCH 3 17 2.0494130 1.0845027 + 9 STRETCH 4 18 2.0506380 1.0851510 + 10 STRETCH 5 20 2.0603139 1.0902713 + 11 STRETCH 5 12 2.8294480 1.4972795 + 12 STRETCH 5 21 2.0685460 1.0946275 + 13 STRETCH 5 19 2.0686454 1.0946801 + 14 STRETCH 6 11 2.7949527 1.4790254 + 15 STRETCH 6 7 2.6645726 1.4100312 + 16 STRETCH 7 13 2.6635892 1.4095108 + 17 STRETCH 8 11 2.3426712 1.2396883 + 18 STRETCH 9 12 2.3152353 1.2251699 + 19 STRETCH 10 14 1.8559510 0.9821270 + 20 STRETCH 10 11 2.6095022 1.3808892 + 21 STRETCH 12 13 2.6588383 1.4069967 + 22 BEND 1 3 17 2.0941946 119.9885108 + 23 BEND 1 3 4 2.0878367 119.6242332 + 24 BEND 1 6 11 2.0191645 115.6896022 + 25 BEND 1 6 7 2.0576836 117.8965842 + 26 BEND 2 7 13 2.0219153 115.8472121 + 27 BEND 2 4 3 2.0927701 119.9068956 + 28 BEND 2 7 6 2.1086421 120.8162938 + 29 BEND 2 4 18 2.0895643 119.7232148 + 30 BEND 3 1 6 2.1206251 121.5028710 + 31 BEND 3 1 15 2.1127960 121.0542923 + 32 BEND 3 4 18 2.1008323 120.3688236 + 33 BEND 4 3 17 2.1011520 120.3871415 + 34 BEND 4 2 16 2.1192054 121.4215264 + 35 BEND 4 2 7 2.0986645 120.2446158 + 36 BEND 5 12 13 1.9120506 109.5524300 + 37 BEND 5 12 9 2.2278779 127.6480030 + 38 BEND 6 11 8 2.1679637 124.2151693 + 39 BEND 6 7 13 2.1513182 123.2614548 + 40 BEND 6 1 15 2.0497517 117.4421191 + 41 BEND 6 11 10 2.0158599 115.5002628 + 42 BEND 7 13 12 2.1100200 120.8952414 + 43 BEND 7 6 11 2.2062771 126.4103684 + 44 BEND 7 2 16 2.0653141 118.3337834 + 45 BEND 8 11 10 2.0991429 120.2720305 + 46 BEND 9 12 13 2.1431296 122.7922829 + 47 BEND 11 10 14 1.8950758 108.5798450 + 48 BEND 12 5 19 1.9038785 109.0842040 + 49 BEND 12 5 21 1.9274037 110.4320946 + 50 BEND 12 5 20 1.9140957 109.6696056 + 51 BEND 19 5 21 1.8771901 107.5550696 + 52 BEND 19 5 20 1.9213611 110.0858816 + 53 BEND 20 5 21 1.9195779 109.9837110 + 54 TORSION 1 6 7 13 3.1011908 177.6851463 + 55 TORSION 1 3 4 18 -3.1381861 -179.8048188 + 56 TORSION 1 6 7 2 0.0168912 0.9677927 + 57 TORSION 1 3 4 2 0.0099797 0.5717958 + 58 TORSION 1 6 11 10 -3.0213407 -173.1100732 + 59 TORSION 1 6 11 8 0.0977489 5.6005993 + 60 TORSION 2 7 6 11 -3.1123578 -178.3249676 + 61 TORSION 2 4 3 17 -3.1337619 -179.5513316 + 62 TORSION 2 7 13 12 -1.9875173 -113.8763525 + 63 TORSION 3 1 6 7 -0.0148032 -0.8481628 + 64 TORSION 3 4 2 16 3.1354874 179.6501955 + 65 TORSION 3 4 2 7 -0.0078656 -0.4506679 + 66 TORSION 3 1 6 11 3.1157658 178.5202327 + 67 TORSION 4 2 7 13 -3.0942157 -177.2854989 + 68 TORSION 4 3 1 15 3.1376360 179.7733003 + 69 TORSION 4 2 7 6 -0.0058515 -0.3352643 + 70 TORSION 4 3 1 6 0.0015603 0.0893968 + 71 TORSION 5 12 13 7 -3.0204689 -173.0601216 + 72 TORSION 6 11 10 14 -3.1334661 -179.5343833 + 73 TORSION 6 7 13 12 1.2087463 69.2560602 + 74 TORSION 6 7 2 16 3.1340345 179.5669482 + 75 TORSION 6 1 3 17 -3.1378921 -179.7879731 + 76 TORSION 7 6 11 10 0.1081461 6.1963138 + 77 TORSION 7 6 11 8 -3.0559496 -175.0930137 + 78 TORSION 7 2 4 18 3.1402575 179.9234999 + 79 TORSION 7 6 1 15 3.1321149 179.4569641 + 80 TORSION 7 13 12 9 0.1370653 7.8532610 + 81 TORSION 8 11 10 14 0.0296729 1.7001313 + 82 TORSION 9 12 5 19 -2.0778331 -119.0510662 + 83 TORSION 9 12 5 21 2.1458561 122.9485002 + 84 TORSION 9 12 5 20 0.0276701 1.5853817 + 85 TORSION 11 6 1 15 -0.0205013 -1.1746403 + 86 TORSION 11 6 7 13 -0.0280582 -1.6076140 + 87 TORSION 13 12 5 19 1.0806850 61.9186873 + 88 TORSION 13 12 5 21 -0.9788111 -56.0817463 + 89 TORSION 13 12 5 20 -3.0969971 -177.4448648 + 90 TORSION 13 7 2 16 0.0456703 2.6167136 + 91 TORSION 15 1 3 17 -0.0018164 -0.1040696 + 92 TORSION 16 2 4 18 0.0004252 0.0243634 + 93 TORSION 17 3 4 18 0.0012576 0.0720538 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7856539 * 1.3926068 * 2.4148190 * 5.8568130 + 2 CARB 2.7856539 * 0.0000000 2.4214346 * 1.3962577 * 4.6278412 + 3 CARB 1.3926068 * 2.4214346 * 0.0000000 1.4010858 * 6.4813099 + 4 CARB 2.4148190 * 1.3962577 * 1.4010858 * 0.0000000 5.9600552 + 5 CARB 5.8568130 4.6278412 6.4813099 5.9600552 0.0000000 + 6 CARB 1.4101400 * 2.4404176 * 2.4454347 * 2.8220773 * 4.4908838 + 7 CARB 2.4160468 * 1.3964386 * 2.7982322 * 2.4215213 * 3.7105659 + 8 OXYG 2.8004166 * 4.8454269 4.1928693 5.0431374 5.5561076 + 9 OXYG 4.4094375 3.7115450 5.0387132 4.7488989 2.4461906 * + 10 OXYG 3.6771228 4.3076881 4.8576975 5.1103103 3.4324857 + 11 CARB 2.4462699 * 3.8378018 3.7514069 4.2964048 4.4436942 + 12 CARB 4.5097741 3.4317987 5.1145019 4.6747331 1.4972795 * + 13 OXYG 3.7362397 2.3776055 * 4.2044987 3.6725730 2.3730907 * + 14 HYDR 4.3737499 5.2768187 5.6457822 6.0202720 3.9700904 + 15 HYDR 1.0837625 * 3.8691751 2.1612481 * 3.4057181 6.5774843 + 16 HYDR 3.8689218 1.0835423 * 3.4132131 2.1681894 * 4.5098454 + 17 HYDR 2.1506420 * 3.4066165 1.0845027 * 2.1625025 * 7.5600826 + 18 HYDR 3.4012236 2.1516374 * 2.1628462 * 1.0851510 * 6.7529669 + 19 HYDR 5.9275144 5.0091446 6.6897429 6.2997186 1.0946801 * + 20 HYDR 6.5729258 5.4679699 7.2413156 6.7639352 1.0902713 * + 21 HYDR 6.3224140 4.6383007 6.7548411 6.0278733 1.0946275 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101400 * 2.4160468 * 2.8004166 * 4.4094375 3.6771228 + 2 CARB 2.4404176 * 1.3964386 * 4.8454269 3.7115450 4.3076881 + 3 CARB 2.4454347 * 2.7982322 * 4.1928693 5.0387132 4.8576975 + 4 CARB 2.8220773 * 2.4215213 * 5.0431374 4.7488989 5.1103103 + 5 CARB 4.4908838 3.7105659 5.5561076 2.4461906 * 3.4324857 + 6 CARB 0.0000000 1.4100312 * 2.4054812 * 3.2727648 2.4192796 * + 7 CARB 1.4100312 * 0.0000000 3.7060974 2.8042184 * 2.9154378 * + 8 OXYG 2.4054812 * 3.7060974 0.0000000 4.3945214 2.2736781 * + 9 OXYG 3.2727648 2.8042184 * 4.3945214 0.0000000 3.0702828 + 10 OXYG 2.4192796 * 2.9154378 * 2.2736781 * 3.0702828 0.0000000 + 11 CARB 1.4790254 * 2.5790363 * 1.2396883 * 3.4193991 1.3808892 * + 12 CARB 3.2062824 2.4500948 * 4.5365411 1.2251699 * 2.7588421 * + 13 OXYG 2.4809249 * 1.4095108 * 4.2985676 2.3125516 * 2.7117920 * + 14 HYDR 3.2504873 3.8871068 2.3231485 * 3.7181937 0.9821270 * + 15 HYDR 2.1381388 * 3.3876981 2.4131702 * 5.0668524 3.9446080 + 16 HYDR 3.4086188 2.1355003 * 5.7974483 3.9477229 4.9494244 + 17 HYDR 3.4239709 3.8827188 4.8205694 6.0306140 5.7991314 + 18 HYDR 3.9072014 3.4021080 6.1030820 5.5966983 6.1747849 + 19 HYDR 4.5219822 3.9405314 5.2829085 3.1247837 3.0245197 + 20 HYDR 5.2264119 4.5516530 6.0548044 2.6133633 * 4.0053225 + 21 HYDR 5.0156984 3.9913347 6.3827072 3.1592233 4.2846520 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462699 * 4.5097741 3.7362397 4.3737499 1.0837625 * + 2 CARB 3.8378018 3.4317987 2.3776055 * 5.2768187 3.8691751 + 3 CARB 3.7514069 5.1145019 4.2044987 5.6457822 2.1612481 * + 4 CARB 4.2964048 4.6747331 3.6725730 6.0202720 3.4057181 + 5 CARB 4.4436942 1.4972795 * 2.3730907 * 3.9700904 6.5774843 + 6 CARB 1.4790254 * 3.2062824 2.4809249 * 3.2504873 2.1381388 * + 7 CARB 2.5790363 * 2.4500948 * 1.4095108 * 3.8871068 3.3876981 + 8 OXYG 1.2396883 * 4.5365411 4.2985676 2.3231485 * 2.4131702 * + 9 OXYG 3.4193991 1.2251699 * 2.3125516 * 3.7181937 5.0668524 + 10 OXYG 1.3808892 * 2.7588421 * 2.7117920 * 0.9821270 * 3.9446080 + 11 CARB 0.0000000 3.3901248 3.0611918 1.9327894 * 2.5776919 * + 12 CARB 3.3901248 0.0000000 1.4069967 * 3.5127826 5.2613823 + 13 OXYG 3.0611918 1.4069967 * 0.0000000 3.6496107 4.6103025 + 14 HYDR 1.9327894 * 3.5127826 3.6496107 0.0000000 4.4382318 + 15 HYDR 2.5776919 * 5.2613823 4.6103025 4.4382318 0.0000000 + 16 HYDR 4.7095931 3.5284170 2.5452426 * 5.9308255 4.9522427 + 17 HYDR 4.5967425 6.1781079 5.2888029 6.5224913 2.4937531 * + 18 HYDR 5.3812189 5.5229727 4.5284439 7.0952179 4.3099040 + 19 HYDR 4.2299654 2.1241384 * 2.6357979 * 3.4242850 6.5548465 + 20 HYDR 5.0453977 2.1282581 * 3.3142872 4.3753237 7.2311503 + 21 HYDR 5.2055198 2.1411141 * 2.6107761 * 4.9053834 7.1496426 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689218 2.1506420 * 3.4012236 5.9275144 6.5729258 + 2 CARB 1.0835423 * 3.4066165 2.1516374 * 5.0091446 5.4679699 + 3 CARB 3.4132131 1.0845027 * 2.1628462 * 6.6897429 7.2413156 + 4 CARB 2.1681894 * 2.1625025 * 1.0851510 * 6.2997186 6.7639352 + 5 CARB 4.5098454 7.5600826 6.7529669 1.0946801 * 1.0902713 * + 6 CARB 3.4086188 3.4239709 3.9072014 4.5219822 5.2264119 + 7 CARB 2.1355003 * 3.8827188 3.4021080 3.9405314 4.5516530 + 8 OXYG 5.7974483 4.8205694 6.1030820 5.2829085 6.0548044 + 9 OXYG 3.9477229 6.0306140 5.5966983 3.1247837 2.6133633 * + 10 OXYG 4.9494244 5.7991314 6.1747849 3.0245197 4.0053225 + 11 CARB 4.7095931 4.5967425 5.3812189 4.2299654 5.0453977 + 12 CARB 3.5284170 6.1781079 5.5229727 2.1241384 * 2.1282581 * + 13 OXYG 2.5452426 * 5.2888029 4.5284439 2.6357979 * 3.3142872 + 14 HYDR 5.9308255 6.5224913 7.0952179 3.4242850 4.3753237 + 15 HYDR 4.9522427 2.4937531 * 4.3099040 6.5548465 7.2311503 + 16 HYDR 0.0000000 4.3166691 2.4992334 * 5.0091327 5.3494625 + 17 HYDR 4.3166691 0.0000000 2.4982849 * 7.7640291 8.3020071 + 18 HYDR 2.4992334 * 2.4982849 * 0.0000000 7.1593790 7.5509034 + 19 HYDR 5.0091327 7.7640291 7.1593790 0.0000000 1.7907479 * + 20 HYDR 5.3494625 8.3020071 7.5509034 1.7907479 * 0.0000000 + 21 HYDR 4.2761100 7.8329340 6.6929274 1.7661772 * 1.7895879 * + + 21 HYDR + + 1 CARB 6.3224140 + 2 CARB 4.6383007 + 3 CARB 6.7548411 + 4 CARB 6.0278733 + 5 CARB 1.0946275 * + 6 CARB 5.0156984 + 7 CARB 3.9913347 + 8 OXYG 6.3827072 + 9 OXYG 3.1592233 + 10 OXYG 4.2846520 + 11 CARB 5.2055198 + 12 CARB 2.1411141 * + 13 OXYG 2.6107761 * + 14 HYDR 4.9053834 + 15 HYDR 7.1496426 + 16 HYDR 4.2761100 + 17 HYDR 7.8329340 + 18 HYDR 6.6929274 + 19 HYDR 1.7661772 * + 20 HYDR 1.7895879 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 6938.2 ( 115.6 MIN) + TOTAL WALL CLOCK TIME= 6938.5 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 6938.2 ( 115.6 MIN) + TOTAL WALL CLOCK TIME= 6938.6 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448074013 -648.1448074013 0.004292462 0.001221365 0.000000000 1.000000000 25817890 595017 + 2 1 0 -648.1448378205 -0.0000304192 0.002071705 0.000781820 0.000000000 1.000000000 23822372 728810 + 3 2 0 -648.1448336527 0.0000041678 0.001186729 0.001240340 0.000000000 1.000000000 22476347 769399 + 4 3 0 -648.1448421796 -0.0000085269 0.000302624 0.000140275 0.000000000 1.000000000 21880673 785726 + 5 4 0 -648.1448424493 -0.0000002697 0.000048319 0.000029720 0.000000000 1.000000000 20002303 833385 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464835815 -0.0016411322 0.004366837 0.001228720 25817831 595031 + 7 6 0 -648.1465128105 -0.0000292290 0.002026766 0.000750048 23814050 729335 + 8 7 0 -648.1465087579 0.0000040525 0.001165664 0.001208100 22456261 769742 + 9 8 0 -648.1465169231 -0.0000081651 0.000298275 0.000139420 21845813 786502 + 10 9 0 -648.1465171890 -0.0000002659 0.000050502 0.000030655 20026284 832817 + 11 10 0 -648.1465172022 -0.0000000131 0.000031768 0.000023059 18700080 862643 + 12 11 0 -648.1465172056 -0.0000000035 0.000010248 0.000010772 17339019 894056 + 13 12 0 -648.1465172062 -0.0000000005 0.000003190 0.000003179 15804707 926288 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465172062 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219483757 + TOTAL ELECTRON NUMBER = 94.0001406868 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 142.05 TOTAL CPU TIME = 7080.2 ( 118.0 MIN) + TOTAL WALL CLOCK TIME= 7080.6 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 7080.4 ( 118.0 MIN) + TOTAL WALL CLOCK TIME= 7080.8 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.80 TOTAL CPU TIME = 7114.2 ( 118.6 MIN) + TOTAL WALL CLOCK TIME= 7114.6 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 7117.5 ( 118.6 MIN) + TOTAL WALL CLOCK TIME= 7117.9 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 39 ENERGY= -648.1465172 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000505 0.0000079 -0.0000271 + 2 CARBON 6.0 0.0000200 0.0000394 0.0000783 + 3 CARBON 6.0 -0.0000101 -0.0000144 -0.0000365 + 4 CARBON 6.0 0.0000185 -0.0000303 -0.0000086 + 5 CARBON 6.0 0.0000282 0.0000605 -0.0000225 + 6 CARBON 6.0 -0.0000131 0.0000096 0.0000473 + 7 CARBON 6.0 -0.0000324 -0.0000368 -0.0000133 + 8 OXYGEN 8.0 -0.0000266 0.0000231 0.0001069 + 9 OXYGEN 8.0 0.0000037 0.0001125 -0.0000129 + 10 OXYGEN 8.0 -0.0000469 0.0000478 0.0001000 + 11 CARBON 6.0 0.0000485 -0.0000501 -0.0001710 + 12 CARBON 6.0 -0.0000214 -0.0001997 0.0000324 + 13 OXYGEN 8.0 0.0000281 0.0000779 -0.0000220 + 14 HYDROGEN 1.0 0.0000109 -0.0000240 -0.0000414 + 15 HYDROGEN 1.0 -0.0000240 -0.0000093 0.0000126 + 16 HYDROGEN 1.0 0.0000019 -0.0000191 -0.0000486 + 17 HYDROGEN 1.0 0.0000000 -0.0000072 0.0000033 + 18 HYDROGEN 1.0 -0.0000165 0.0000129 0.0000062 + 19 HYDROGEN 1.0 -0.0000104 -0.0000020 0.0000050 + 20 HYDROGEN 1.0 -0.0000049 -0.0000099 -0.0000018 + 21 HYDROGEN 1.0 -0.0000038 0.0000114 0.0000138 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7007874 0.0000153 + 2 SYM.CRD. 1.0762535 0.0000078 + 3 SYM.CRD. 0.1371708 0.0000016 + 4 SYM.CRD. -0.8725862 0.0000072 + 5 SYM.CRD. 1.4583253 0.0000078 + 6 SYM.CRD. -2.9208738 -0.0000078 + 7 SYM.CRD. 0.8468957 -0.0000204 + 8 SYM.CRD. 0.2454495 0.0000354 + 9 SYM.CRD. 1.5163906 0.0000002 + 10 SYM.CRD. 0.8204935 0.0000010 + 11 SYM.CRD. 0.2643443 0.0000023 + 12 SYM.CRD. -0.8952939 0.0000095 + 13 SYM.CRD. -3.0865471 -0.0000140 + 14 SYM.CRD. 0.2015394 -0.0000200 + 15 SYM.CRD. 1.3285823 0.0000134 + 16 SYM.CRD. 1.6459510 -0.0000041 + 17 SYM.CRD. 0.5133867 0.0000330 + 18 SYM.CRD. -0.6925321 -0.0000111 + 19 SYM.CRD. 0.1473226 -0.0000182 + 20 SYM.CRD. -1.6051606 -0.0000044 + 21 SYM.CRD. -1.1442263 0.0000068 + 22 SYM.CRD. -1.3179818 -0.0000055 + 23 SYM.CRD. -1.3508567 0.0000042 + 24 SYM.CRD. 0.9387647 -0.0000044 + 25 SYM.CRD. -0.0843384 0.0000115 + 26 SYM.CRD. -0.3146474 -0.0000025 + 27 SYM.CRD. 2.6125502 0.0000103 + 28 SYM.CRD. 0.2534603 0.0000078 + 29 SYM.CRD. -0.7724965 -0.0000276 + 30 SYM.CRD. -2.1524673 -0.0000105 + 31 SYM.CRD. -0.6187197 0.0000179 + 32 SYM.CRD. -0.6362200 -0.0000008 + 33 SYM.CRD. 0.4987218 -0.0000014 + 34 SYM.CRD. -0.0015625 -0.0000136 + 35 SYM.CRD. -0.6022653 -0.0000022 + 36 SYM.CRD. 0.5682307 -0.0000025 + 37 SYM.CRD. -0.0515332 -0.0000015 + 38 SYM.CRD. 0.2197737 -0.0000066 + 39 SYM.CRD. 0.0092922 -0.0000447 + 40 SYM.CRD. 0.1386148 -0.0000180 + 41 SYM.CRD. 0.0638870 -0.0000347 + 42 SYM.CRD. -0.4368236 0.0000725 + 43 SYM.CRD. 0.1946984 -0.0000053 + 44 SYM.CRD. -0.0048391 0.0000135 + 45 SYM.CRD. 0.1716342 -0.0000434 + 46 SYM.CRD. 0.1208980 -0.0000294 + 47 SYM.CRD. 0.0437998 0.0000029 + 48 SYM.CRD. 1.0065362 -0.0000501 + 49 SYM.CRD. -0.1185969 -0.0000049 + 50 SYM.CRD. -0.3543055 0.0000213 + 51 SYM.CRD. -0.6288600 0.0000634 + 52 SYM.CRD. 0.4224438 0.0000020 + 53 SYM.CRD. 0.5097902 -0.0000409 + 54 SYM.CRD. -0.2202994 -0.0000808 + 55 SYM.CRD. 0.5521265 0.0000073 + 56 SYM.CRD. 0.3531550 0.0000257 + 57 SYM.CRD. 0.2714902 -0.0000319 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002067 RMS GRADIENT = 0.0000489 + + NSERCH: 39 E= -648.1465172062 GRAD. MAX= 0.0002067 R.M.S.= 0.0000489 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003218 + PREDICTED ENERGY CHANGE WAS -0.0000002287 RATIO= 1.407 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004443 + RADIUS OF STEP TAKEN= 0.00444 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000232 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 40 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0887324952 -0.1914517114 0.3209322439 + CARBON 6.0 0.8085347113 2.0792053235 -0.6616722683 + CARBON 6.0 2.8389606391 0.9363096228 -0.0024580203 + CARBON 6.0 2.1956150499 2.0762747346 -0.5022832469 + CARBON 6.0 -3.6417220400 0.9481294146 -0.0845383188 + CARBON 6.0 0.6885728089 -0.2173209981 0.1553100153 + CARBON 6.0 0.0605207528 0.9465227373 -0.3336173994 + OXYGEN 8.0 0.6043211271 -2.4621882501 1.0154184349 + OXYGEN 8.0 -1.9194346076 1.0783665075 1.6477195698 + OXYGEN 8.0 -1.3206255593 -1.5640553575 0.2045368254 + CARBON 6.0 0.0248774616 -1.4915808999 0.5065299893 + CARBON 6.0 -2.2528081940 1.0189948040 0.4702758738 + OXYGEN 8.0 -1.3237103674 1.0299894972 -0.5862683757 + HYDROGEN 1.0 -1.6574607070 -2.4428812002 0.4851919845 + HYDROGEN 1.0 2.5629826418 -1.0868229389 0.7055410476 + HYDROGEN 1.0 0.2851764004 2.9490777384 -1.0404519676 + HYDROGEN 1.0 3.9151733736 0.9283177674 0.1311360181 + HYDROGEN 1.0 2.7691373037 2.9604225930 -0.7609411414 + HYDROGEN 1.0 -3.7558831525 0.0146526920 -0.6448400961 + HYDROGEN 1.0 -4.3648541082 0.9863859981 0.7305131084 + HYDROGEN 1.0 -3.8180206655 1.7745419684 -0.7803337038 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0480016 1.0837559 + 2 STRETCH 1 6 2.6648132 1.4101585 + 3 STRETCH 1 3 2.6315879 1.3925764 + 4 STRETCH 2 7 2.6389364 1.3964651 + 5 STRETCH 2 4 2.6384563 1.3962111 + 6 STRETCH 2 16 2.0475911 1.0835386 + 7 STRETCH 3 4 2.6478017 1.4011564 + 8 STRETCH 3 17 2.0494120 1.0845022 + 9 STRETCH 4 18 2.0506349 1.0851494 + 10 STRETCH 5 20 2.0603148 1.0902717 + 11 STRETCH 5 12 2.8294962 1.4973050 + 12 STRETCH 5 21 2.0685122 1.0946096 + 13 STRETCH 5 19 2.0686671 1.0946916 + 14 STRETCH 6 11 2.7949969 1.4790488 + 15 STRETCH 6 7 2.6644678 1.4099758 + 16 STRETCH 7 13 2.6637060 1.4095726 + 17 STRETCH 8 11 2.3426513 1.2396778 + 18 STRETCH 9 12 2.3152318 1.2251680 + 19 STRETCH 10 14 1.8559381 0.9821202 + 20 STRETCH 10 11 2.6094857 1.3808804 + 21 STRETCH 12 13 2.6588313 1.4069930 + 22 BEND 1 3 17 2.0944433 120.0027614 + 23 BEND 1 3 4 2.0878873 119.6271307 + 24 BEND 1 6 11 2.0191299 115.6876231 + 25 BEND 1 6 7 2.0576651 117.8955247 + 26 BEND 2 7 13 2.0218150 115.8414650 + 27 BEND 2 4 3 2.0927576 119.9061781 + 28 BEND 2 7 6 2.1087514 120.8225550 + 29 BEND 2 4 18 2.0899457 119.7450669 + 30 BEND 3 1 6 2.1205718 121.4998136 + 31 BEND 3 1 15 2.1126571 121.0463336 + 32 BEND 3 4 18 2.1004634 120.3476884 + 33 BEND 4 3 17 2.1008527 120.3699959 + 34 BEND 4 2 16 2.1193362 121.4290174 + 35 BEND 4 2 7 2.0985859 120.2401128 + 36 BEND 5 12 13 1.9120421 109.5519438 + 37 BEND 5 12 9 2.2278771 127.6479577 + 38 BEND 6 11 8 2.1679358 124.2135717 + 39 BEND 6 7 13 2.1513149 123.2612667 + 40 BEND 6 1 15 2.0499415 117.4529953 + 41 BEND 6 11 10 2.0158651 115.5005595 + 42 BEND 7 13 12 2.1099540 120.8914570 + 43 BEND 7 6 11 2.2063321 126.4135150 + 44 BEND 7 2 16 2.0652623 118.3308118 + 45 BEND 8 11 10 2.0991615 120.2730918 + 46 BEND 9 12 13 2.1431496 122.7934272 + 47 BEND 11 10 14 1.8951005 108.5812606 + 48 BEND 12 5 19 1.9036609 109.0717347 + 49 BEND 12 5 21 1.9275203 110.4387767 + 50 BEND 12 5 20 1.9140779 109.6685880 + 51 BEND 19 5 21 1.8772191 107.5567305 + 52 BEND 19 5 20 1.9213141 110.0831889 + 53 BEND 20 5 21 1.9197122 109.9914067 + 54 TORSION 1 6 7 13 3.1014943 177.7025359 + 55 TORSION 1 3 4 18 -3.1382905 -179.8108019 + 56 TORSION 1 6 7 2 0.0170733 0.9782262 + 57 TORSION 1 3 4 2 0.0098758 0.5658428 + 58 TORSION 1 6 11 10 -3.0213340 -173.1096842 + 59 TORSION 1 6 11 8 0.0975421 5.5887491 + 60 TORSION 2 7 6 11 -3.1123704 -178.3256870 + 61 TORSION 2 4 3 17 -3.1338411 -179.5558671 + 62 TORSION 2 7 13 12 -1.9875960 -113.8808644 + 63 TORSION 3 1 6 7 -0.0151514 -0.8681111 + 64 TORSION 3 4 2 16 3.1352227 179.6350294 + 65 TORSION 3 4 2 7 -0.0079243 -0.4540296 + 66 TORSION 3 1 6 11 3.1155921 178.5102800 + 67 TORSION 4 2 7 13 -3.0943140 -177.2911308 + 68 TORSION 4 3 1 15 3.1374362 179.7618545 + 69 TORSION 4 2 7 6 -0.0058345 -0.3342931 + 70 TORSION 4 3 1 6 0.0018736 0.1073509 + 71 TORSION 5 12 13 7 -3.0203767 -173.0548401 + 72 TORSION 6 11 10 14 -3.1331813 -179.5180645 + 73 TORSION 6 7 13 12 1.2085455 69.2445552 + 74 TORSION 6 7 2 16 3.1342513 179.5793732 + 75 TORSION 6 1 3 17 -3.1376027 -179.7713921 + 76 TORSION 7 6 11 10 0.1083439 6.2076455 + 77 TORSION 7 6 11 8 -3.0559654 -175.0939212 + 78 TORSION 7 2 4 18 3.1402022 179.9203305 + 79 TORSION 7 6 1 15 3.1322631 179.4654563 + 80 TORSION 7 13 12 9 0.1364723 7.8192863 + 81 TORSION 8 11 10 14 0.0301629 1.7282059 + 82 TORSION 9 12 5 19 -2.0757555 -118.9320277 + 83 TORSION 9 12 5 21 2.1479615 123.0691274 + 84 TORSION 9 12 5 20 0.0295442 1.6927600 + 85 TORSION 11 6 1 15 -0.0201787 -1.1561526 + 86 TORSION 11 6 7 13 -0.0279493 -1.6013773 + 87 TORSION 13 12 5 19 1.0820349 61.9960339 + 88 TORSION 13 12 5 21 -0.9774334 -56.0028110 + 89 TORSION 13 12 5 20 -3.0958507 -177.3791784 + 90 TORSION 13 7 2 16 0.0457719 2.6225355 + 91 TORSION 15 1 3 17 -0.0020401 -0.1168886 + 92 TORSION 16 2 4 18 0.0001639 0.0093895 + 93 TORSION 17 3 4 18 0.0011779 0.0674882 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857317 * 1.3925764 * 2.4148894 * 5.8567193 + 2 CARB 2.7857317 * 0.0000000 2.4214466 * 1.3962111 * 4.6278722 + 3 CARB 1.3925764 * 2.4214466 * 0.0000000 1.4011564 * 6.4812132 + 4 CARB 2.4148894 * 1.3962111 * 1.4011564 * 0.0000000 5.9600107 + 5 CARB 5.8567193 4.6278722 6.4812132 5.9600107 0.0000000 + 6 CARB 1.4101585 * 2.4404680 * 2.4453879 * 2.8220890 * 4.4907967 + 7 CARB 2.4160016 * 1.3964651 * 2.7981242 * 2.4214490 * 3.7106124 + 8 OXYG 2.8003629 * 4.8454713 4.1927883 5.0431420 5.5559926 + 9 OXYG 4.4088781 3.7117093 5.0384116 4.7488911 2.4462120 * + 10 OXYG 3.6771335 4.3077825 4.8576568 5.1103372 3.4325101 + 11 CARB 2.4462788 * 3.8378809 3.7513711 4.2964403 4.4435909 + 12 CARB 4.5095964 3.4317886 5.1143351 4.6746317 1.4973050 * + 13 OXYG 3.7362679 2.3776057 * 4.2044548 3.6725220 2.3731018 * + 14 HYDR 4.3737718 5.2769023 5.6457540 6.0203048 3.9699923 + 15 HYDR 1.0837559 * 3.8692499 2.1611321 * 3.4057283 6.5775084 + 16 HYDR 3.8689930 1.0835386 * 3.4132801 2.1682220 * 4.5097779 + 17 HYDR 2.1507656 * 3.4065071 1.0845022 * 2.1623843 * 7.5599984 + 18 HYDR 3.4011340 2.1518273 * 2.1626847 * 1.0851494 * 6.7532187 + 19 HYDR 5.9274554 5.0096478 6.6898483 6.3000745 1.0946916 * + 20 HYDR 6.5729627 5.4677588 7.2411809 6.7636824 1.0902717 * + 21 HYDR 6.3219974 4.6380939 6.7544892 6.0276172 1.0946096 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101585 * 2.4160016 * 2.8003629 * 4.4088781 3.6771335 + 2 CARB 2.4404680 * 1.3964651 * 4.8454713 3.7117093 4.3077825 + 3 CARB 2.4453879 * 2.7981242 * 4.1927883 5.0384116 4.8576568 + 4 CARB 2.8220890 * 2.4214490 * 5.0431420 4.7488911 5.1103372 + 5 CARB 4.4907967 3.7106124 5.5559926 2.4462120 * 3.4325101 + 6 CARB 0.0000000 1.4099758 * 2.4054758 * 3.2722767 2.4192963 * + 7 CARB 1.4099758 * 0.0000000 3.7060663 2.8041580 * 2.9155064 * + 8 OXYG 2.4054758 * 3.7060663 0.0000000 4.3937087 2.2736736 * + 9 OXYG 3.2722767 2.8041580 * 4.3937087 0.0000000 3.0698114 + 10 OXYG 2.4192963 * 2.9155064 * 2.2736736 * 3.0698114 0.0000000 + 11 CARB 1.4790488 * 2.5790439 * 1.2396778 * 3.4186683 1.3808804 * + 12 CARB 3.2061507 2.4500995 * 4.5364087 1.2251680 * 2.7589364 * + 13 OXYG 2.4809284 * 1.4095726 * 4.2986058 2.3125592 * 2.7119091 * + 14 HYDR 3.2505097 3.8871542 2.3231810 * 3.7174300 0.9821202 * + 15 HYDR 2.1382703 * 3.3877220 2.4132983 * 5.0663409 3.9447647 + 16 HYDR 3.4086150 2.1354887 * 5.7974353 3.9479281 4.9494411 + 17 HYDR 3.4240362 3.8826117 4.8207084 6.0303558 5.7992156 + 18 HYDR 3.9072137 3.4022054 6.1029985 5.5970071 6.1748853 + 19 HYDR 4.5218625 3.9408350 5.2822894 3.1240775 3.0239444 + 20 HYDR 5.2265565 4.5516926 6.0552901 2.6133895 * 4.0060866 + 21 HYDR 5.0152101 3.9910218 6.3821404 3.1598627 4.2840617 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462788 * 4.5095964 3.7362679 4.3737718 1.0837559 * + 2 CARB 3.8378809 3.4317886 2.3776057 * 5.2769023 3.8692499 + 3 CARB 3.7513711 5.1143351 4.2044548 5.6457540 2.1611321 * + 4 CARB 4.2964403 4.6746317 3.6725220 6.0203048 3.4057283 + 5 CARB 4.4435909 1.4973050 * 2.3731018 * 3.9699923 6.5775084 + 6 CARB 1.4790488 * 3.2061507 2.4809284 * 3.2505097 2.1382703 * + 7 CARB 2.5790439 * 2.4500995 * 1.4095726 * 3.8871542 3.3877220 + 8 OXYG 1.2396778 * 4.5364087 4.2986058 2.3231810 * 2.4132983 * + 9 OXYG 3.4186683 1.2251680 * 2.3125592 * 3.7174300 5.0663409 + 10 OXYG 1.3808804 * 2.7589364 * 2.7119091 * 0.9821202 * 3.9447647 + 11 CARB 0.0000000 3.3900084 3.0612440 1.9327931 * 2.5778697 * + 12 CARB 3.3900084 0.0000000 1.4069930 * 3.5127264 5.2613363 + 13 OXYG 3.0612440 1.4069930 * 0.0000000 3.6496914 4.6104283 + 14 HYDR 1.9327931 * 3.5127264 3.6496914 0.0000000 4.4384220 + 15 HYDR 2.5778697 * 5.2613363 4.6104283 4.4384220 0.0000000 + 16 HYDR 4.7096027 3.5282977 2.5451324 * 5.9308220 4.9523113 + 17 HYDR 4.5968720 6.1779636 5.2887531 6.5226213 2.4938230 * + 18 HYDR 5.3812434 5.5231308 4.5286294 7.0953019 4.3096712 + 19 HYDR 4.2294850 2.1240106 * 2.6362481 * 3.4234226 6.5547573 + 20 HYDR 5.0458133 2.1282680 * 3.3142676 4.3760753 7.2314411 + 21 HYDR 5.2049441 2.1412066 * 2.6102880 * 4.9047154 7.1492962 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8689930 2.1507656 * 3.4011340 5.9274554 6.5729627 + 2 CARB 1.0835386 * 3.4065071 2.1518273 * 5.0096478 5.4677588 + 3 CARB 3.4132801 1.0845022 * 2.1626847 * 6.6898483 7.2411809 + 4 CARB 2.1682220 * 2.1623843 * 1.0851494 * 6.3000745 6.7636824 + 5 CARB 4.5097779 7.5599984 6.7532187 1.0946916 * 1.0902717 * + 6 CARB 3.4086150 3.4240362 3.9072137 4.5218625 5.2265565 + 7 CARB 2.1354887 * 3.8826117 3.4022054 3.9408350 4.5516926 + 8 OXYG 5.7974353 4.8207084 6.1029985 5.2822894 6.0552901 + 9 OXYG 3.9479281 6.0303558 5.5970071 3.1240775 2.6133895 * + 10 OXYG 4.9494411 5.7992156 6.1748853 3.0239444 4.0060866 + 11 CARB 4.7096027 4.5968720 5.3812434 4.2294850 5.0458133 + 12 CARB 3.5282977 6.1779636 5.5231308 2.1240106 * 2.1282680 * + 13 OXYG 2.5451324 * 5.2887531 4.5286294 2.6362481 * 3.3142676 + 14 HYDR 5.9308220 6.5226213 7.0953019 3.4234226 4.3760753 + 15 HYDR 4.9523113 2.4938230 * 4.3096712 6.5547573 7.2314411 + 16 HYDR 0.0000000 4.3165921 2.4996633 * 5.0097426 5.3489494 + 17 HYDR 4.3165921 0.0000000 2.4977290 * 7.7641504 8.3018962 + 18 HYDR 2.4996633 * 2.4977290 * 0.0000000 7.1600930 7.5508337 + 19 HYDR 5.0097426 7.7641504 7.1600930 0.0000000 1.7907283 * + 20 HYDR 5.3489494 8.3018962 7.5508337 1.7907283 * 0.0000000 + 21 HYDR 4.2759118 7.8325706 6.6930814 1.7661908 * 1.7896577 * + + 21 HYDR + + 1 CARB 6.3219974 + 2 CARB 4.6380939 + 3 CARB 6.7544892 + 4 CARB 6.0276172 + 5 CARB 1.0946096 * + 6 CARB 5.0152101 + 7 CARB 3.9910218 + 8 OXYG 6.3821404 + 9 OXYG 3.1598627 + 10 OXYG 4.2840617 + 11 CARB 5.2049441 + 12 CARB 2.1412066 * + 13 OXYG 2.6102880 * + 14 HYDR 4.9047154 + 15 HYDR 7.1492962 + 16 HYDR 4.2759118 + 17 HYDR 7.8325706 + 18 HYDR 6.6930814 + 19 HYDR 1.7661908 * + 20 HYDR 1.7896577 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 7117.6 ( 118.6 MIN) + TOTAL WALL CLOCK TIME= 7117.9 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 7117.6 ( 118.6 MIN) + TOTAL WALL CLOCK TIME= 7117.9 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448051313 -648.1448051313 0.004322988 0.001227140 0.000000000 1.000000000 25818490 595015 + 2 1 0 -648.1448349283 -0.0000297970 0.002049169 0.000772026 0.000000000 1.000000000 23818651 728984 + 3 2 0 -648.1448308599 0.0000040684 0.001170657 0.001225069 0.000000000 1.000000000 22467827 769671 + 4 3 0 -648.1448391999 -0.0000083400 0.000300965 0.000139930 0.000000000 1.000000000 21871494 785982 + 5 4 0 -648.1448394658 -0.0000002659 0.000047509 0.000029790 0.000000000 1.000000000 19993712 833658 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -648.1464838038 -0.0016443380 0.004367285 0.001228801 25818442 595023 + 7 6 0 -648.1465130289 -0.0000292251 0.002026343 0.000750819 23815130 729306 + 8 7 0 -648.1465089712 0.0000040576 0.001166496 0.001209314 22456911 769740 + 9 8 0 -648.1465171430 -0.0000081717 0.000297900 0.000139323 21846419 786497 + 10 9 0 -648.1465174084 -0.0000002654 0.000050531 0.000030656 20026280 832829 + 11 10 0 -648.1465174215 -0.0000000131 0.000031763 0.000023055 18699116 862655 + 12 11 0 -648.1465174250 -0.0000000035 0.000010248 0.000010775 17338263 894078 + 13 12 0 -648.1465174255 -0.0000000006 0.000003189 0.000003180 15806337 926263 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465174255 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219367265 + TOTAL ELECTRON NUMBER = 94.0001380951 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 141.78 TOTAL CPU TIME = 7259.4 ( 121.0 MIN) + TOTAL WALL CLOCK TIME= 7259.7 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 7259.5 ( 121.0 MIN) + TOTAL WALL CLOCK TIME= 7259.9 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 7293.4 ( 121.6 MIN) + TOTAL WALL CLOCK TIME= 7293.7 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.27 TOTAL CPU TIME = 7296.6 ( 121.6 MIN) + TOTAL WALL CLOCK TIME= 7297.0 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 40 ENERGY= -648.1465174 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000259 0.0000165 0.0000247 + 2 CARBON 6.0 0.0000378 0.0000452 0.0000639 + 3 CARBON 6.0 0.0000094 -0.0000887 -0.0000189 + 4 CARBON 6.0 -0.0000498 0.0000248 -0.0000332 + 5 CARBON 6.0 0.0000063 0.0000498 -0.0000292 + 6 CARBON 6.0 -0.0000325 0.0000373 0.0000036 + 7 CARBON 6.0 0.0000182 -0.0000696 0.0000027 + 8 OXYGEN 8.0 -0.0000268 0.0000281 0.0000899 + 9 OXYGEN 8.0 0.0000048 0.0000829 -0.0000162 + 10 OXYGEN 8.0 -0.0000412 0.0000362 0.0000897 + 11 CARBON 6.0 0.0000408 -0.0000582 -0.0001390 + 12 CARBON 6.0 -0.0000109 -0.0001394 0.0000425 + 13 OXYGEN 8.0 0.0000030 0.0000639 -0.0000297 + 14 HYDROGEN 1.0 0.0000089 -0.0000157 -0.0000355 + 15 HYDROGEN 1.0 -0.0000033 -0.0000016 -0.0000023 + 16 HYDROGEN 1.0 -0.0000040 -0.0000202 -0.0000382 + 17 HYDROGEN 1.0 0.0000016 0.0000198 -0.0000111 + 18 HYDROGEN 1.0 0.0000186 -0.0000074 0.0000176 + 19 HYDROGEN 1.0 -0.0000061 -0.0000032 0.0000082 + 20 HYDROGEN 1.0 -0.0000020 -0.0000094 -0.0000002 + 21 HYDROGEN 1.0 0.0000012 0.0000087 0.0000106 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7007405 0.0000131 + 2 SYM.CRD. 1.0761807 0.0000048 + 3 SYM.CRD. 0.1372253 -0.0000014 + 4 SYM.CRD. -0.8724074 0.0000016 + 5 SYM.CRD. 1.4583561 0.0000067 + 6 SYM.CRD. -2.9208538 -0.0000145 + 7 SYM.CRD. 0.8469085 -0.0000117 + 8 SYM.CRD. 0.2458786 0.0000288 + 9 SYM.CRD. 1.5164302 0.0000035 + 10 SYM.CRD. 0.8205179 0.0000082 + 11 SYM.CRD. 0.2642934 0.0000041 + 12 SYM.CRD. -0.8953019 -0.0000001 + 13 SYM.CRD. -3.0863948 0.0000108 + 14 SYM.CRD. 0.2016112 0.0000010 + 15 SYM.CRD. 1.3284536 0.0000003 + 16 SYM.CRD. 1.6461028 0.0000294 + 17 SYM.CRD. 0.5133755 0.0000201 + 18 SYM.CRD. -0.6926981 -0.0000219 + 19 SYM.CRD. 0.1480338 -0.0000096 + 20 SYM.CRD. -1.6053785 0.0000044 + 21 SYM.CRD. -1.1440124 0.0000054 + 22 SYM.CRD. -1.3176464 0.0000002 + 23 SYM.CRD. -1.3510531 -0.0000021 + 24 SYM.CRD. 0.9384408 0.0000039 + 25 SYM.CRD. -0.0843143 0.0000086 + 26 SYM.CRD. -0.3147153 -0.0000041 + 27 SYM.CRD. 2.6125055 0.0000115 + 28 SYM.CRD. 0.2545045 0.0000043 + 29 SYM.CRD. -0.7717309 -0.0000138 + 30 SYM.CRD. -2.1521216 -0.0000021 + 31 SYM.CRD. -0.6191996 0.0000070 + 32 SYM.CRD. -0.6355550 0.0000028 + 33 SYM.CRD. 0.4989913 0.0000005 + 34 SYM.CRD. -0.0011596 0.0000136 + 35 SYM.CRD. -0.6016943 -0.0000241 + 36 SYM.CRD. 0.5687152 -0.0000163 + 37 SYM.CRD. -0.0513433 -0.0000021 + 38 SYM.CRD. 0.2199328 0.0000054 + 39 SYM.CRD. 0.0093938 -0.0000488 + 40 SYM.CRD. 0.1385296 -0.0000166 + 41 SYM.CRD. 0.0642957 0.0000102 + 42 SYM.CRD. -0.4370593 0.0000619 + 43 SYM.CRD. 0.1950375 0.0000298 + 44 SYM.CRD. -0.0048934 0.0000115 + 45 SYM.CRD. 0.1717817 -0.0000380 + 46 SYM.CRD. 0.1210891 0.0000260 + 47 SYM.CRD. 0.0437592 -0.0000125 + 48 SYM.CRD. 1.0068833 -0.0000450 + 49 SYM.CRD. -0.1184242 0.0000087 + 50 SYM.CRD. -0.3542757 0.0000269 + 51 SYM.CRD. -0.6288973 0.0000576 + 52 SYM.CRD. 0.4223168 -0.0000008 + 53 SYM.CRD. 0.5098570 -0.0000394 + 54 SYM.CRD. -0.2197466 -0.0000630 + 55 SYM.CRD. 0.5523261 0.0000194 + 56 SYM.CRD. 0.3531006 0.0000200 + 57 SYM.CRD. 0.2717565 -0.0000171 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001465 RMS GRADIENT = 0.0000422 + + NSERCH: 40 E= -648.1465174255 GRAD. MAX= 0.0001465 R.M.S.= 0.0000422 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000002193 + PREDICTED ENERGY CHANGE WAS -0.0000001528 RATIO= 1.436 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.003526 + RADIUS OF STEP TAKEN= 0.00353 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000119 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 41 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 + CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 + CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 + CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 + CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 + CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 + CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 + OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 + OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 + OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 + CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 + CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 + OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 + HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 + HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 + HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 + HYDROGEN 1.0 3.9151092654 0.9284356892 0.1312606987 + HYDROGEN 1.0 2.7693548244 2.9602441732 -0.7611681095 + HYDROGEN 1.0 -3.7559040038 0.0141887972 -0.6438564752 + HYDROGEN 1.0 -4.3647545607 0.9872023825 0.7306687400 + HYDROGEN 1.0 -3.8179246641 1.7739376775 -0.7809768136 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479944 1.0837520 + 2 STRETCH 1 6 2.6647932 1.4101479 + 3 STRETCH 1 3 2.6315944 1.3925799 + 4 STRETCH 2 7 2.6389234 1.3964582 + 5 STRETCH 2 4 2.6384437 1.3962044 + 6 STRETCH 2 16 2.0475871 1.0835365 + 7 STRETCH 3 4 2.6478384 1.4011758 + 8 STRETCH 3 17 2.0494111 1.0845018 + 9 STRETCH 4 18 2.0506327 1.0851482 + 10 STRETCH 5 20 2.0603102 1.0902693 + 11 STRETCH 5 12 2.8295279 1.4973218 + 12 STRETCH 5 21 2.0684924 1.0945991 + 13 STRETCH 5 19 2.0686837 1.0947003 + 14 STRETCH 6 11 2.7950260 1.4790642 + 15 STRETCH 6 7 2.6644439 1.4099631 + 16 STRETCH 7 13 2.6637694 1.4096061 + 17 STRETCH 8 11 2.3426351 1.2396692 + 18 STRETCH 9 12 2.3152455 1.2251753 + 19 STRETCH 10 14 1.8559348 0.9821185 + 20 STRETCH 10 11 2.6094494 1.3808613 + 21 STRETCH 12 13 2.6587528 1.4069515 + 22 BEND 1 3 17 2.0945264 120.0075239 + 23 BEND 1 3 4 2.0879153 119.6287362 + 24 BEND 1 6 11 2.0191287 115.6875538 + 25 BEND 1 6 7 2.0576362 117.8938679 + 26 BEND 2 7 13 2.0217792 115.8394142 + 27 BEND 2 4 3 2.0927425 119.9053126 + 28 BEND 2 7 6 2.1088246 120.8267468 + 29 BEND 2 4 18 2.0901307 119.7556684 + 30 BEND 3 1 6 2.1205543 121.4988111 + 31 BEND 3 1 15 2.1125119 121.0380152 + 32 BEND 3 4 18 2.1002934 120.3379483 + 33 BEND 4 3 17 2.1007415 120.3636244 + 34 BEND 4 2 16 2.1193677 121.4308239 + 35 BEND 4 2 7 2.0985433 120.2376763 + 36 BEND 5 12 13 1.9120630 109.5531374 + 37 BEND 5 12 9 2.2278362 127.6456106 + 38 BEND 6 11 8 2.1679119 124.2122007 + 39 BEND 6 7 13 2.1512810 123.2593222 + 40 BEND 6 1 15 2.0501026 117.4622281 + 41 BEND 6 11 10 2.0158626 115.5004208 + 42 BEND 7 13 12 2.1099311 120.8901492 + 43 BEND 7 6 11 2.2063633 126.4153049 + 44 BEND 7 2 16 2.0652736 118.3314626 + 45 BEND 8 11 10 2.0991763 120.2739412 + 46 BEND 9 12 13 2.1431822 122.7952934 + 47 BEND 11 10 14 1.8951357 108.5832758 + 48 BEND 12 5 19 1.9034584 109.0601341 + 49 BEND 12 5 21 1.9276450 110.4459254 + 50 BEND 12 5 20 1.9140645 109.6678178 + 51 BEND 19 5 21 1.8771927 107.5552172 + 52 BEND 19 5 20 1.9213353 110.0844063 + 53 BEND 20 5 21 1.9198062 109.9967899 + 54 TORSION 1 6 7 13 3.1017554 177.7174917 + 55 TORSION 1 3 4 18 -3.1383015 -179.8114285 + 56 TORSION 1 6 7 2 0.0172602 0.9889369 + 57 TORSION 1 3 4 2 0.0098770 0.5659086 + 58 TORSION 1 6 11 10 -3.0211863 -173.1012222 + 59 TORSION 1 6 11 8 0.0971104 5.5640161 + 60 TORSION 2 7 6 11 -3.1123001 -178.3216616 + 61 TORSION 2 4 3 17 -3.1338735 -179.5577268 + 62 TORSION 2 7 13 12 -1.9876313 -113.8828854 + 63 TORSION 3 1 6 7 -0.0153594 -0.8800275 + 64 TORSION 3 4 2 16 3.1348931 179.6161423 + 65 TORSION 3 4 2 7 -0.0079455 -0.4552415 + 66 TORSION 3 1 6 11 3.1154886 178.5043481 + 67 TORSION 4 2 7 13 -3.0944584 -177.2994037 + 68 TORSION 4 3 1 15 3.1372520 179.7512970 + 69 TORSION 4 2 7 6 -0.0059103 -0.3386377 + 70 TORSION 4 3 1 6 0.0019906 0.1140551 + 71 TORSION 5 12 13 7 -3.0202613 -173.0482254 + 72 TORSION 6 11 10 14 -3.1329904 -179.5071251 + 73 TORSION 6 7 13 12 1.2084362 69.2382935 + 74 TORSION 6 7 2 16 3.1344746 179.5921639 + 75 TORSION 6 1 3 17 -3.1374520 -179.7627557 + 76 TORSION 7 6 11 10 0.1086058 6.2226539 + 77 TORSION 7 6 11 8 -3.0562828 -175.1121077 + 78 TORSION 7 2 4 18 3.1401944 179.9198839 + 79 TORSION 7 6 1 15 3.1323470 179.4702655 + 80 TORSION 7 13 12 9 0.1357502 7.7779146 + 81 TORSION 8 11 10 14 0.0309091 1.7709613 + 82 TORSION 9 12 5 19 -2.0740888 -118.8365362 + 83 TORSION 9 12 5 21 2.1497094 123.1692778 + 84 TORSION 9 12 5 20 0.0311032 1.7820806 + 85 TORSION 11 6 1 15 -0.0199903 -1.1453590 + 86 TORSION 11 6 7 13 -0.0278050 -1.5931067 + 87 TORSION 13 12 5 19 1.0828115 62.0405316 + 88 TORSION 13 12 5 21 -0.9765755 -55.9536545 + 89 TORSION 13 12 5 20 -3.0951818 -177.3408516 + 90 TORSION 13 7 2 16 0.0459266 2.6313979 + 91 TORSION 15 1 3 17 -0.0021906 -0.1255138 + 92 TORSION 16 2 4 18 -0.0001524 -0.0087323 + 93 TORSION 17 3 4 18 0.0011333 0.0649361 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857652 * 1.3925799 * 2.4149288 * 5.8565917 + 2 CARB 2.7857652 * 0.0000000 2.4214470 * 1.3962044 * 4.6279015 + 3 CARB 1.3925799 * 2.4214470 * 0.0000000 1.4011758 * 6.4811201 + 4 CARB 2.4149288 * 1.3962044 * 1.4011758 * 0.0000000 5.9599979 + 5 CARB 5.8565917 4.6279015 6.4811201 5.9599979 0.0000000 + 6 CARB 1.4101479 * 2.4405017 * 2.4453697 * 2.8221097 * 4.4906996 + 7 CARB 2.4159607 * 1.3964582 * 2.7980542 * 2.4214077 * 3.7106296 + 8 OXYG 2.8003218 * 4.8455007 4.1927536 5.0431524 5.5558872 + 9 OXYG 4.4083649 3.7118939 5.0381328 4.7489222 2.4462094 * + 10 OXYG 3.6771076 4.3078128 4.8576220 5.1103415 3.4325134 + 11 CARB 2.4462822 * 3.8379267 3.7513722 4.2964768 4.4434492 + 12 CARB 4.5094222 3.4317507 5.1141714 4.6745386 1.4973218 * + 13 OXYG 3.7362562 2.3776016 * 4.2044237 3.6725080 2.3730998 * + 14 HYDR 4.3737793 5.2769328 5.6457511 6.0203274 3.9698629 + 15 HYDR 1.0837520 * 3.8692828 2.1610451 * 3.4057060 6.5774797 + 16 HYDR 3.8690231 1.0835365 * 3.4132941 2.1682329 * 4.5098099 + 17 HYDR 2.1508188 * 3.4064656 1.0845018 * 2.1623340 * 7.5599040 + 18 HYDR 3.4011006 2.1519334 * 2.1625981 * 1.0851482 * 6.7533648 + 19 HYDR 5.9272437 5.0098801 6.6897918 6.3002224 1.0947003 * + 20 HYDR 6.5728855 5.4676278 7.2410288 6.7635178 1.0902693 * + 21 HYDR 6.3217559 4.6380741 6.7543408 6.0275829 1.0945991 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101479 * 2.4159607 * 2.8003218 * 4.4083649 3.6771076 + 2 CARB 2.4405017 * 1.3964582 * 4.8455007 3.7118939 4.3078128 + 3 CARB 2.4453697 * 2.7980542 * 4.1927536 5.0381328 4.8576220 + 4 CARB 2.8221097 * 2.4214077 * 5.0431524 4.7489222 5.1103415 + 5 CARB 4.4906996 3.7106296 5.5558872 2.4462094 * 3.4325134 + 6 CARB 0.0000000 1.4099631 * 2.4054672 * 3.2718352 2.4192917 * + 7 CARB 1.4099631 * 0.0000000 3.7060705 2.8041041 * 2.9155528 * + 8 OXYG 2.4054672 * 3.7060705 0.0000000 4.3931227 2.2736589 * + 9 OXYG 3.2718352 2.8041041 * 4.3931227 0.0000000 3.0694744 + 10 OXYG 2.4192917 * 2.9155528 * 2.2736589 * 3.0694744 0.0000000 + 11 CARB 1.4790642 * 2.5790668 * 1.2396692 * 3.4180025 1.3808613 * + 12 CARB 3.2060478 2.4500766 * 4.5364090 1.2251753 * 2.7591225 * + 13 OXYG 2.4809240 * 1.4096061 * 4.2986164 2.3125486 * 2.7119607 * + 14 HYDR 3.2505228 3.8871910 2.3232150 * 3.7168377 0.9821185 * + 15 HYDR 2.1383600 * 3.3877491 2.4134130 * 5.0658461 3.9448824 + 16 HYDR 3.4086359 2.1354878 * 5.7974523 3.9482030 4.9494670 + 17 HYDR 3.4240526 3.8825417 4.8207415 6.0300746 5.7992186 + 18 HYDR 3.9072342 3.4022441 6.1029664 5.5972501 6.1749222 + 19 HYDR 4.5216317 3.9409193 5.2816948 3.1234770 3.0233936 + 20 HYDR 5.2265823 4.5516916 6.0555779 2.6133737 * 4.0065923 + 21 HYDR 5.0149338 3.9908889 6.3817694 3.1604009 4.2836515 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462822 * 4.5094222 3.7362562 4.3737793 1.0837520 * + 2 CARB 3.8379267 3.4317507 2.3776016 * 5.2769328 3.8692828 + 3 CARB 3.7513722 5.1141714 4.2044237 5.6457511 2.1610451 * + 4 CARB 4.2964768 4.6745386 3.6725080 6.0203274 3.4057060 + 5 CARB 4.4434492 1.4973218 * 2.3730998 * 3.9698629 6.5774797 + 6 CARB 1.4790642 * 3.2060478 2.4809240 * 3.2505228 2.1383600 * + 7 CARB 2.5790668 * 2.4500766 * 1.4096061 * 3.8871910 3.3877491 + 8 OXYG 1.2396692 * 4.5364090 4.2986164 2.3232150 * 2.4134130 * + 9 OXYG 3.4180025 1.2251753 * 2.3125486 * 3.7168377 5.0658461 + 10 OXYG 1.3808613 * 2.7591225 * 2.7119607 * 0.9821185 * 3.9448824 + 11 CARB 0.0000000 3.3899361 3.0612539 1.9327984 * 2.5780282 * + 12 CARB 3.3899361 0.0000000 1.4069515 * 3.5127779 5.2612834 + 13 OXYG 3.0612539 1.4069515 * 0.0000000 3.6497060 4.6105058 + 14 HYDR 1.9327984 * 3.5127779 3.6497060 0.0000000 4.4385950 + 15 HYDR 2.5780282 * 5.2612834 4.6105058 4.4385950 0.0000000 + 16 HYDR 4.7096322 3.5282166 2.5451156 * 5.9308353 4.9523419 + 17 HYDR 4.5969268 6.1778006 5.2887199 6.5226723 2.4937670 * + 18 HYDR 5.3812739 5.5231664 4.5287309 7.0953460 4.3095247 + 19 HYDR 4.2289774 2.1238841 * 2.6364466 * 3.4226458 6.5545517 + 20 HYDR 5.0459804 2.1282712 * 3.3142333 4.3765109 7.2315450 + 21 HYDR 5.2045467 2.1413030 * 2.6100366 * 4.9041916 7.1491129 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690231 2.1508188 * 3.4011006 5.9272437 6.5728855 + 2 CARB 1.0835365 * 3.4064656 2.1519334 * 5.0098801 5.4676278 + 3 CARB 3.4132941 1.0845018 * 2.1625981 * 6.6897918 7.2410288 + 4 CARB 2.1682329 * 2.1623340 * 1.0851482 * 6.3002224 6.7635178 + 5 CARB 4.5098099 7.5599040 6.7533648 1.0947003 * 1.0902693 * + 6 CARB 3.4086359 3.4240526 3.9072342 4.5216317 5.2265823 + 7 CARB 2.1354878 * 3.8825417 3.4022441 3.9409193 4.5516916 + 8 OXYG 5.7974523 4.8207415 6.1029664 5.2816948 6.0555779 + 9 OXYG 3.9482030 6.0300746 5.5972501 3.1234770 2.6133737 * + 10 OXYG 4.9494670 5.7992186 6.1749222 3.0233936 4.0065923 + 11 CARB 4.7096322 4.5969268 5.3812739 4.2289774 5.0459804 + 12 CARB 3.5282166 6.1778006 5.5231664 2.1238841 * 2.1282712 * + 13 OXYG 2.5451156 * 5.2887199 4.5287309 2.6364466 * 3.3142333 + 14 HYDR 5.9308353 6.5226723 7.0953460 3.4226458 4.3765109 + 15 HYDR 4.9523419 2.4937670 * 4.3095247 6.5545517 7.2315450 + 16 HYDR 0.0000000 4.3165544 2.4998578 * 5.0101388 5.3486864 + 17 HYDR 4.3165544 0.0000000 2.4974844 * 7.7640903 8.3017401 + 18 HYDR 2.4998578 * 2.4974844 * 0.0000000 7.1604474 7.5507607 + 19 HYDR 5.0101388 7.7640903 7.1604474 0.0000000 1.7907468 * + 20 HYDR 5.3486864 8.3017401 7.5507607 1.7907468 * 0.0000000 + 21 HYDR 4.2759730 7.8324239 6.6932777 1.7661723 * 1.7897060 * + + 21 HYDR + + 1 CARB 6.3217559 + 2 CARB 4.6380741 + 3 CARB 6.7543408 + 4 CARB 6.0275829 + 5 CARB 1.0945991 * + 6 CARB 5.0149338 + 7 CARB 3.9908889 + 8 OXYG 6.3817694 + 9 OXYG 3.1604009 + 10 OXYG 4.2836515 + 11 CARB 5.2045467 + 12 CARB 2.1413030 * + 13 OXYG 2.6100366 * + 14 HYDR 4.9041916 + 15 HYDR 7.1491129 + 16 HYDR 4.2759730 + 17 HYDR 7.8324239 + 18 HYDR 6.6932777 + 19 HYDR 1.7661723 * + 20 HYDR 1.7897060 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 7296.7 ( 121.6 MIN) + TOTAL WALL CLOCK TIME= 7297.0 SECONDS, CPU UTILIZATION IS 99.99% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 7296.7 ( 121.6 MIN) + TOTAL WALL CLOCK TIME= 7297.1 SECONDS, CPU UTILIZATION IS 99.99% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED + * * * INITIATING DIIS PROCEDURE * * * + 1 0 0 -648.1448029215 -648.1448029215 0.004359029 0.001230125 0.000000000 1.000000000 25818909 594999 + 2 1 0 -648.1448325717 -0.0000296503 0.002027212 0.000758648 0.000000000 1.000000000 23816794 729062 + 3 2 0 -648.1448285305 0.0000040412 0.001156900 0.001212236 0.000000000 1.000000000 22461750 769871 + 4 3 0 -648.1448367360 -0.0000082055 0.000299387 0.000139400 0.000000000 1.000000000 21865997 786127 + DFT CODE IS SWITCHING BACK TO THE FINE GRID + * * * INITIATING DIIS PROCEDURE * * * + 5 4 0 -648.1464841605 -0.0016474245 0.004365723 0.001240005 25818862 595009 + 6 5 0 -648.1465133882 -0.0000292277 0.001996015 0.000682959 23812968 729314 + 7 6 0 -648.1465101096 0.0000032787 0.000992461 0.001090426 22437276 770578 + 8 7 0 -648.1465172952 -0.0000071857 0.000321487 0.000155752 21865063 786115 + 9 8 0 -648.1465175809 -0.0000002857 0.000048473 0.000030540 19932167 835267 + 10 9 0 -648.1465175921 -0.0000000112 0.000025297 0.000018302 18570914 865200 + 11 10 0 -648.1465175948 -0.0000000027 0.000009944 0.000009725 17331048 893884 + 12 11 0 -648.1465175955 -0.0000000007 0.000003684 0.000003526 15805494 927120 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 133.5 SECONDS ( 11.1 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + + FINAL R-B3LYP ENERGY IS -648.1465175955 AFTER 12 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3219467170 + TOTAL ELECTRON NUMBER = 94.0001365496 + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 139.00 TOTAL CPU TIME = 7435.7 ( 123.9 MIN) + TOTAL WALL CLOCK TIME= 7436.1 SECONDS, CPU UTILIZATION IS 99.99% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 7435.9 ( 123.9 MIN) + TOTAL WALL CLOCK TIME= 7436.3 SECONDS, CPU UTILIZATION IS 99.99% + MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. + STEP CPU TIME = 33.81 TOTAL CPU TIME = 7469.7 ( 124.5 MIN) + TOTAL WALL CLOCK TIME= 7470.1 SECONDS, CPU UTILIZATION IS 100.00% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.28 TOTAL CPU TIME = 7473.0 ( 124.5 MIN) + TOTAL WALL CLOCK TIME= 7473.3 SECONDS, CPU UTILIZATION IS 99.99% + + NSERCH= 41 ENERGY= -648.1465176 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000074 0.0000127 0.0000545 + 2 CARBON 6.0 0.0000318 0.0000340 0.0000459 + 3 CARBON 6.0 0.0000223 -0.0001094 -0.0000094 + 4 CARBON 6.0 -0.0000742 0.0000485 -0.0000429 + 5 CARBON 6.0 -0.0000114 0.0000285 -0.0000241 + 6 CARBON 6.0 -0.0000315 0.0000374 -0.0000303 + 7 CARBON 6.0 0.0000478 -0.0000676 0.0000055 + 8 OXYGEN 8.0 -0.0000245 0.0000253 0.0000546 + 9 OXYGEN 8.0 0.0000043 0.0000464 -0.0000126 + 10 OXYGEN 8.0 -0.0000227 0.0000229 0.0000642 + 11 CARBON 6.0 0.0000186 -0.0000443 -0.0000670 + 12 CARBON 6.0 0.0000058 -0.0000575 0.0000294 + 13 OXYGEN 8.0 -0.0000158 0.0000366 -0.0000211 + 14 HYDROGEN 1.0 0.0000042 -0.0000108 -0.0000268 + 15 HYDROGEN 1.0 0.0000142 0.0000054 -0.0000121 + 16 HYDROGEN 1.0 -0.0000048 -0.0000166 -0.0000261 + 17 HYDROGEN 1.0 0.0000022 0.0000298 -0.0000173 + 18 HYDROGEN 1.0 0.0000361 -0.0000180 0.0000220 + 19 HYDROGEN 1.0 -0.0000001 -0.0000017 0.0000058 + 20 HYDROGEN 1.0 0.0000014 -0.0000068 0.0000016 + 21 HYDROGEN 1.0 0.0000038 0.0000051 0.0000063 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7006891 0.0000040 + 2 SYM.CRD. 1.0761073 0.0000008 + 3 SYM.CRD. 0.1372778 -0.0000016 + 4 SYM.CRD. -0.8722849 0.0000001 + 5 SYM.CRD. 1.4583829 0.0000015 + 6 SYM.CRD. -2.9208033 -0.0000148 + 7 SYM.CRD. 0.8469833 0.0000008 + 8 SYM.CRD. 0.2461029 0.0000117 + 9 SYM.CRD. 1.5164584 0.0000037 + 10 SYM.CRD. 0.8205187 0.0000088 + 11 SYM.CRD. 0.2642639 0.0000027 + 12 SYM.CRD. -0.8953431 -0.0000007 + 13 SYM.CRD. -3.0863231 0.0000280 + 14 SYM.CRD. 0.2016634 0.0000177 + 15 SYM.CRD. 1.3283705 -0.0000082 + 16 SYM.CRD. 1.6461200 0.0000420 + 17 SYM.CRD. 0.5132694 0.0000076 + 18 SYM.CRD. -0.6927515 -0.0000224 + 19 SYM.CRD. 0.1486016 -0.0000039 + 20 SYM.CRD. -1.6055420 0.0000097 + 21 SYM.CRD. -1.1438669 0.0000020 + 22 SYM.CRD. -1.3174187 -0.0000015 + 23 SYM.CRD. -1.3511899 -0.0000031 + 24 SYM.CRD. 0.9381997 0.0000081 + 25 SYM.CRD. -0.0843245 0.0000041 + 26 SYM.CRD. -0.3147548 -0.0000035 + 27 SYM.CRD. 2.6124357 0.0000135 + 28 SYM.CRD. 0.2552408 -0.0000040 + 29 SYM.CRD. -0.7711667 0.0000041 + 30 SYM.CRD. -2.1518828 -0.0000004 + 31 SYM.CRD. -0.6195681 -0.0000039 + 32 SYM.CRD. -0.6350873 0.0000026 + 33 SYM.CRD. 0.4991865 0.0000016 + 34 SYM.CRD. -0.0008895 0.0000272 + 35 SYM.CRD. -0.6012406 -0.0000316 + 36 SYM.CRD. 0.5691039 -0.0000188 + 37 SYM.CRD. -0.0511994 -0.0000030 + 38 SYM.CRD. 0.2200492 0.0000098 + 39 SYM.CRD. 0.0095854 -0.0000350 + 40 SYM.CRD. 0.1385057 -0.0000093 + 41 SYM.CRD. 0.0646264 0.0000326 + 42 SYM.CRD. -0.4374261 0.0000408 + 43 SYM.CRD. 0.1952705 0.0000374 + 44 SYM.CRD. -0.0049559 0.0000044 + 45 SYM.CRD. 0.1719800 -0.0000189 + 46 SYM.CRD. 0.1211993 0.0000548 + 47 SYM.CRD. 0.0437510 -0.0000184 + 48 SYM.CRD. 1.0072672 -0.0000298 + 49 SYM.CRD. -0.1183279 0.0000135 + 50 SYM.CRD. -0.3543321 0.0000225 + 51 SYM.CRD. -0.6290896 0.0000347 + 52 SYM.CRD. 0.4222261 -0.0000020 + 53 SYM.CRD. 0.5100080 -0.0000241 + 54 SYM.CRD. -0.2191162 -0.0000329 + 55 SYM.CRD. 0.5524123 0.0000267 + 56 SYM.CRD. 0.3530152 0.0000073 + 57 SYM.CRD. 0.2719857 -0.0000022 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0000996 RMS GRADIENT = 0.0000330 + + NSERCH: 41 E= -648.1465175955 GRAD. MAX= 0.0000996 R.M.S.= 0.0000330 + + + ***** EQUILIBRIUM GEOMETRY LOCATED ***** + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 + CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 + CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 + CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 + CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 + CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 + CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 + OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 + OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 + OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 + CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 + CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 + OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 + HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 + HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 + HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 + HYDROGEN 1.0 3.9151092654 0.9284356892 0.1312606987 + HYDROGEN 1.0 2.7693548244 2.9602441732 -0.7611681095 + HYDROGEN 1.0 -3.7559040038 0.0141887972 -0.6438564752 + HYDROGEN 1.0 -4.3647545607 0.9872023825 0.7306687400 + HYDROGEN 1.0 -3.8179246641 1.7739376775 -0.7809768136 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0479944 1.0837520 + 2 STRETCH 1 6 2.6647932 1.4101479 + 3 STRETCH 1 3 2.6315944 1.3925799 + 4 STRETCH 2 7 2.6389234 1.3964582 + 5 STRETCH 2 4 2.6384437 1.3962044 + 6 STRETCH 2 16 2.0475871 1.0835365 + 7 STRETCH 3 4 2.6478384 1.4011758 + 8 STRETCH 3 17 2.0494111 1.0845018 + 9 STRETCH 4 18 2.0506327 1.0851482 + 10 STRETCH 5 20 2.0603102 1.0902693 + 11 STRETCH 5 12 2.8295279 1.4973218 + 12 STRETCH 5 21 2.0684924 1.0945991 + 13 STRETCH 5 19 2.0686837 1.0947003 + 14 STRETCH 6 11 2.7950260 1.4790642 + 15 STRETCH 6 7 2.6644439 1.4099631 + 16 STRETCH 7 13 2.6637694 1.4096061 + 17 STRETCH 8 11 2.3426351 1.2396692 + 18 STRETCH 9 12 2.3152455 1.2251753 + 19 STRETCH 10 14 1.8559348 0.9821185 + 20 STRETCH 10 11 2.6094494 1.3808613 + 21 STRETCH 12 13 2.6587528 1.4069515 + 22 BEND 1 3 17 2.0945264 120.0075239 + 23 BEND 1 3 4 2.0879153 119.6287362 + 24 BEND 1 6 11 2.0191287 115.6875538 + 25 BEND 1 6 7 2.0576362 117.8938679 + 26 BEND 2 7 13 2.0217792 115.8394142 + 27 BEND 2 4 3 2.0927425 119.9053126 + 28 BEND 2 7 6 2.1088246 120.8267468 + 29 BEND 2 4 18 2.0901307 119.7556684 + 30 BEND 3 1 6 2.1205543 121.4988111 + 31 BEND 3 1 15 2.1125119 121.0380152 + 32 BEND 3 4 18 2.1002934 120.3379483 + 33 BEND 4 3 17 2.1007415 120.3636244 + 34 BEND 4 2 16 2.1193677 121.4308239 + 35 BEND 4 2 7 2.0985433 120.2376763 + 36 BEND 5 12 13 1.9120630 109.5531374 + 37 BEND 5 12 9 2.2278362 127.6456106 + 38 BEND 6 11 8 2.1679119 124.2122007 + 39 BEND 6 7 13 2.1512810 123.2593222 + 40 BEND 6 1 15 2.0501026 117.4622281 + 41 BEND 6 11 10 2.0158626 115.5004208 + 42 BEND 7 13 12 2.1099311 120.8901492 + 43 BEND 7 6 11 2.2063633 126.4153049 + 44 BEND 7 2 16 2.0652736 118.3314626 + 45 BEND 8 11 10 2.0991763 120.2739412 + 46 BEND 9 12 13 2.1431822 122.7952934 + 47 BEND 11 10 14 1.8951357 108.5832758 + 48 BEND 12 5 19 1.9034584 109.0601341 + 49 BEND 12 5 21 1.9276450 110.4459254 + 50 BEND 12 5 20 1.9140645 109.6678178 + 51 BEND 19 5 21 1.8771927 107.5552172 + 52 BEND 19 5 20 1.9213353 110.0844063 + 53 BEND 20 5 21 1.9198062 109.9967899 + 54 TORSION 1 6 7 13 3.1017554 177.7174917 + 55 TORSION 1 3 4 18 -3.1383015 -179.8114285 + 56 TORSION 1 6 7 2 0.0172602 0.9889369 + 57 TORSION 1 3 4 2 0.0098770 0.5659086 + 58 TORSION 1 6 11 10 -3.0211863 -173.1012222 + 59 TORSION 1 6 11 8 0.0971104 5.5640161 + 60 TORSION 2 7 6 11 -3.1123001 -178.3216616 + 61 TORSION 2 4 3 17 -3.1338735 -179.5577268 + 62 TORSION 2 7 13 12 -1.9876313 -113.8828854 + 63 TORSION 3 1 6 7 -0.0153594 -0.8800275 + 64 TORSION 3 4 2 16 3.1348931 179.6161423 + 65 TORSION 3 4 2 7 -0.0079455 -0.4552415 + 66 TORSION 3 1 6 11 3.1154886 178.5043481 + 67 TORSION 4 2 7 13 -3.0944584 -177.2994037 + 68 TORSION 4 3 1 15 3.1372520 179.7512970 + 69 TORSION 4 2 7 6 -0.0059103 -0.3386377 + 70 TORSION 4 3 1 6 0.0019906 0.1140551 + 71 TORSION 5 12 13 7 -3.0202613 -173.0482254 + 72 TORSION 6 11 10 14 -3.1329904 -179.5071251 + 73 TORSION 6 7 13 12 1.2084362 69.2382935 + 74 TORSION 6 7 2 16 3.1344746 179.5921639 + 75 TORSION 6 1 3 17 -3.1374520 -179.7627557 + 76 TORSION 7 6 11 10 0.1086058 6.2226539 + 77 TORSION 7 6 11 8 -3.0562828 -175.1121077 + 78 TORSION 7 2 4 18 3.1401944 179.9198839 + 79 TORSION 7 6 1 15 3.1323470 179.4702655 + 80 TORSION 7 13 12 9 0.1357502 7.7779146 + 81 TORSION 8 11 10 14 0.0309091 1.7709613 + 82 TORSION 9 12 5 19 -2.0740888 -118.8365362 + 83 TORSION 9 12 5 21 2.1497094 123.1692778 + 84 TORSION 9 12 5 20 0.0311032 1.7820806 + 85 TORSION 11 6 1 15 -0.0199903 -1.1453590 + 86 TORSION 11 6 7 13 -0.0278050 -1.5931067 + 87 TORSION 13 12 5 19 1.0828115 62.0405316 + 88 TORSION 13 12 5 21 -0.9765755 -55.9536545 + 89 TORSION 13 12 5 20 -3.0951818 -177.3408516 + 90 TORSION 13 7 2 16 0.0459266 2.6313979 + 91 TORSION 15 1 3 17 -0.0021906 -0.1255138 + 92 TORSION 16 2 4 18 -0.0001524 -0.0087323 + 93 TORSION 17 3 4 18 0.0011333 0.0649361 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7857652 * 1.3925799 * 2.4149288 * 5.8565917 + 2 CARB 2.7857652 * 0.0000000 2.4214470 * 1.3962044 * 4.6279015 + 3 CARB 1.3925799 * 2.4214470 * 0.0000000 1.4011758 * 6.4811201 + 4 CARB 2.4149288 * 1.3962044 * 1.4011758 * 0.0000000 5.9599979 + 5 CARB 5.8565917 4.6279015 6.4811201 5.9599979 0.0000000 + 6 CARB 1.4101479 * 2.4405017 * 2.4453697 * 2.8221097 * 4.4906996 + 7 CARB 2.4159607 * 1.3964582 * 2.7980542 * 2.4214077 * 3.7106296 + 8 OXYG 2.8003218 * 4.8455007 4.1927536 5.0431524 5.5558872 + 9 OXYG 4.4083649 3.7118939 5.0381328 4.7489222 2.4462094 * + 10 OXYG 3.6771076 4.3078128 4.8576220 5.1103415 3.4325134 + 11 CARB 2.4462822 * 3.8379267 3.7513722 4.2964768 4.4434492 + 12 CARB 4.5094222 3.4317507 5.1141714 4.6745386 1.4973218 * + 13 OXYG 3.7362562 2.3776016 * 4.2044237 3.6725080 2.3730998 * + 14 HYDR 4.3737793 5.2769328 5.6457511 6.0203274 3.9698629 + 15 HYDR 1.0837520 * 3.8692828 2.1610451 * 3.4057060 6.5774797 + 16 HYDR 3.8690231 1.0835365 * 3.4132941 2.1682329 * 4.5098099 + 17 HYDR 2.1508188 * 3.4064656 1.0845018 * 2.1623340 * 7.5599040 + 18 HYDR 3.4011006 2.1519334 * 2.1625981 * 1.0851482 * 6.7533648 + 19 HYDR 5.9272437 5.0098801 6.6897918 6.3002224 1.0947003 * + 20 HYDR 6.5728855 5.4676278 7.2410288 6.7635178 1.0902693 * + 21 HYDR 6.3217559 4.6380741 6.7543408 6.0275829 1.0945991 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4101479 * 2.4159607 * 2.8003218 * 4.4083649 3.6771076 + 2 CARB 2.4405017 * 1.3964582 * 4.8455007 3.7118939 4.3078128 + 3 CARB 2.4453697 * 2.7980542 * 4.1927536 5.0381328 4.8576220 + 4 CARB 2.8221097 * 2.4214077 * 5.0431524 4.7489222 5.1103415 + 5 CARB 4.4906996 3.7106296 5.5558872 2.4462094 * 3.4325134 + 6 CARB 0.0000000 1.4099631 * 2.4054672 * 3.2718352 2.4192917 * + 7 CARB 1.4099631 * 0.0000000 3.7060705 2.8041041 * 2.9155528 * + 8 OXYG 2.4054672 * 3.7060705 0.0000000 4.3931227 2.2736589 * + 9 OXYG 3.2718352 2.8041041 * 4.3931227 0.0000000 3.0694744 + 10 OXYG 2.4192917 * 2.9155528 * 2.2736589 * 3.0694744 0.0000000 + 11 CARB 1.4790642 * 2.5790668 * 1.2396692 * 3.4180025 1.3808613 * + 12 CARB 3.2060478 2.4500766 * 4.5364090 1.2251753 * 2.7591225 * + 13 OXYG 2.4809240 * 1.4096061 * 4.2986164 2.3125486 * 2.7119607 * + 14 HYDR 3.2505228 3.8871910 2.3232150 * 3.7168377 0.9821185 * + 15 HYDR 2.1383600 * 3.3877491 2.4134130 * 5.0658461 3.9448824 + 16 HYDR 3.4086359 2.1354878 * 5.7974523 3.9482030 4.9494670 + 17 HYDR 3.4240526 3.8825417 4.8207415 6.0300746 5.7992186 + 18 HYDR 3.9072342 3.4022441 6.1029664 5.5972501 6.1749222 + 19 HYDR 4.5216317 3.9409193 5.2816948 3.1234770 3.0233936 + 20 HYDR 5.2265823 4.5516916 6.0555779 2.6133737 * 4.0065923 + 21 HYDR 5.0149338 3.9908889 6.3817694 3.1604009 4.2836515 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4462822 * 4.5094222 3.7362562 4.3737793 1.0837520 * + 2 CARB 3.8379267 3.4317507 2.3776016 * 5.2769328 3.8692828 + 3 CARB 3.7513722 5.1141714 4.2044237 5.6457511 2.1610451 * + 4 CARB 4.2964768 4.6745386 3.6725080 6.0203274 3.4057060 + 5 CARB 4.4434492 1.4973218 * 2.3730998 * 3.9698629 6.5774797 + 6 CARB 1.4790642 * 3.2060478 2.4809240 * 3.2505228 2.1383600 * + 7 CARB 2.5790668 * 2.4500766 * 1.4096061 * 3.8871910 3.3877491 + 8 OXYG 1.2396692 * 4.5364090 4.2986164 2.3232150 * 2.4134130 * + 9 OXYG 3.4180025 1.2251753 * 2.3125486 * 3.7168377 5.0658461 + 10 OXYG 1.3808613 * 2.7591225 * 2.7119607 * 0.9821185 * 3.9448824 + 11 CARB 0.0000000 3.3899361 3.0612539 1.9327984 * 2.5780282 * + 12 CARB 3.3899361 0.0000000 1.4069515 * 3.5127779 5.2612834 + 13 OXYG 3.0612539 1.4069515 * 0.0000000 3.6497060 4.6105058 + 14 HYDR 1.9327984 * 3.5127779 3.6497060 0.0000000 4.4385950 + 15 HYDR 2.5780282 * 5.2612834 4.6105058 4.4385950 0.0000000 + 16 HYDR 4.7096322 3.5282166 2.5451156 * 5.9308353 4.9523419 + 17 HYDR 4.5969268 6.1778006 5.2887199 6.5226723 2.4937670 * + 18 HYDR 5.3812739 5.5231664 4.5287309 7.0953460 4.3095247 + 19 HYDR 4.2289774 2.1238841 * 2.6364466 * 3.4226458 6.5545517 + 20 HYDR 5.0459804 2.1282712 * 3.3142333 4.3765109 7.2315450 + 21 HYDR 5.2045467 2.1413030 * 2.6100366 * 4.9041916 7.1491129 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8690231 2.1508188 * 3.4011006 5.9272437 6.5728855 + 2 CARB 1.0835365 * 3.4064656 2.1519334 * 5.0098801 5.4676278 + 3 CARB 3.4132941 1.0845018 * 2.1625981 * 6.6897918 7.2410288 + 4 CARB 2.1682329 * 2.1623340 * 1.0851482 * 6.3002224 6.7635178 + 5 CARB 4.5098099 7.5599040 6.7533648 1.0947003 * 1.0902693 * + 6 CARB 3.4086359 3.4240526 3.9072342 4.5216317 5.2265823 + 7 CARB 2.1354878 * 3.8825417 3.4022441 3.9409193 4.5516916 + 8 OXYG 5.7974523 4.8207415 6.1029664 5.2816948 6.0555779 + 9 OXYG 3.9482030 6.0300746 5.5972501 3.1234770 2.6133737 * + 10 OXYG 4.9494670 5.7992186 6.1749222 3.0233936 4.0065923 + 11 CARB 4.7096322 4.5969268 5.3812739 4.2289774 5.0459804 + 12 CARB 3.5282166 6.1778006 5.5231664 2.1238841 * 2.1282712 * + 13 OXYG 2.5451156 * 5.2887199 4.5287309 2.6364466 * 3.3142333 + 14 HYDR 5.9308353 6.5226723 7.0953460 3.4226458 4.3765109 + 15 HYDR 4.9523419 2.4937670 * 4.3095247 6.5545517 7.2315450 + 16 HYDR 0.0000000 4.3165544 2.4998578 * 5.0101388 5.3486864 + 17 HYDR 4.3165544 0.0000000 2.4974844 * 7.7640903 8.3017401 + 18 HYDR 2.4998578 * 2.4974844 * 0.0000000 7.1604474 7.5507607 + 19 HYDR 5.0101388 7.7640903 7.1604474 0.0000000 1.7907468 * + 20 HYDR 5.3486864 8.3017401 7.5507607 1.7907468 * 0.0000000 + 21 HYDR 4.2759730 7.8324239 6.6932777 1.7661723 * 1.7897060 * + + 21 HYDR + + 1 CARB 6.3217559 + 2 CARB 4.6380741 + 3 CARB 6.7543408 + 4 CARB 6.0275829 + 5 CARB 1.0945991 * + 6 CARB 5.0149338 + 7 CARB 3.9908889 + 8 OXYG 6.3817694 + 9 OXYG 3.1604009 + 10 OXYG 4.2836515 + 11 CARB 5.2045467 + 12 CARB 2.1413030 * + 13 OXYG 2.6100366 * + 14 HYDR 4.9041916 + 15 HYDR 7.1491129 + 16 HYDR 4.2759730 + 17 HYDR 7.8324239 + 18 HYDR 6.6932777 + 19 HYDR 1.7661723 * + 20 HYDR 1.7897060 * + 21 HYDR 0.0000000 + + * ... 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CHARGE LOW.POP. CHARGE + 1 CARBON 6.158866 -0.158866 6.070289 -0.070289 + 2 CARBON 6.114743 -0.114743 6.123682 -0.123682 + 3 CARBON 6.116375 -0.116375 6.115979 -0.115979 + 4 CARBON 6.118190 -0.118190 6.084841 -0.084841 + 5 CARBON 6.457526 -0.457526 6.342354 -0.342354 + 6 CARBON 5.882677 0.117323 6.085678 -0.085678 + 7 CARBON 5.740838 0.259162 5.853941 0.146059 + 8 OXYGEN 8.408788 -0.408788 8.292845 -0.292845 + 9 OXYGEN 8.398542 -0.398542 8.264220 -0.264220 + 10 OXYGEN 8.568025 -0.568025 8.332528 -0.332528 + 11 CARBON 5.563730 0.436270 5.741656 0.258344 + 12 CARBON 5.465989 0.534011 5.722206 0.277794 + 13 OXYGEN 8.552259 -0.552259 8.235634 -0.235634 + 14 HYDROGEN 0.608823 0.391177 0.692115 0.307885 + 15 HYDROGEN 0.820495 0.179505 0.855685 0.144315 + 16 HYDROGEN 0.851833 0.148167 0.865724 0.134276 + 17 HYDROGEN 0.859074 0.140926 0.874525 0.125475 + 18 HYDROGEN 0.856692 0.143308 0.874055 0.125945 + 19 HYDROGEN 0.809934 0.190066 0.851504 0.148496 + 20 HYDROGEN 0.825697 0.174303 0.863698 0.136302 + 21 HYDROGEN 0.820903 0.179097 0.856839 0.143161 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.786 0.093 1 3 1.393 1.441 1 6 1.410 1.367 + 1 15 1.084 0.910 2 4 1.396 1.430 2 7 1.396 1.418 + 2 16 1.084 0.922 3 4 1.401 1.417 3 7 2.798 0.088 + 3 17 1.085 0.932 4 6 2.822 0.091 4 18 1.085 0.929 + 5 12 1.497 0.946 5 19 1.095 0.927 5 20 1.090 0.942 + 5 21 1.095 0.929 6 7 1.410 1.312 6 11 1.479 0.940 + 7 13 1.410 0.825 8 11 1.240 1.861 9 12 1.225 1.921 + 9 13 2.313 0.062 10 11 1.381 0.967 10 14 0.982 0.774 + 12 13 1.407 0.864 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.892 3.892 0.000 + 2 CARBON 3.863 3.863 0.000 + 3 CARBON 3.863 3.863 -0.000 + 4 CARBON 3.884 3.884 -0.000 + 5 CARBON 3.728 3.728 0.000 + 6 CARBON 3.688 3.688 0.000 + 7 CARBON 3.769 3.769 0.000 + 8 OXYGEN 2.042 2.042 0.000 + 9 OXYGEN 2.047 2.047 -0.000 + 10 OXYGEN 1.814 1.814 0.000 + 11 CARBON 3.850 3.850 0.000 + 12 CARBON 3.787 3.787 -0.000 + 13 OXYGEN 1.777 1.777 0.000 + 14 HYDROGEN 0.832 0.832 0.000 + 15 HYDROGEN 0.943 0.943 0.000 + 16 HYDROGEN 0.943 0.943 -0.000 + 17 HYDROGEN 0.942 0.942 0.000 + 18 HYDROGEN 0.941 0.941 -0.000 + 19 HYDROGEN 0.932 0.932 0.000 + 20 HYDROGEN 0.936 0.936 -0.000 + 21 HYDROGEN 0.932 0.932 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.598675 1.373914 -2.358180 2.794112 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.07 TOTAL CPU TIME = 7473.0 ( 124.6 MIN) + TOTAL WALL CLOCK TIME= 7473.4 SECONDS, CPU UTILIZATION IS 99.99% + $VIB + IVIB= 0 IATOM= 0 ICOORD= 0 E= -648.1465175955 + -6.058413931E-06 1.906366056E-05 5.378364289E-05 2.671376968E-05 4.009219936E-05 + 5.287764167E-05 2.040077026E-05-9.957289567E-05-5.693028644E-06-7.929018454E-05 + 5.813832405E-05-3.533079973E-05-1.336376881E-05 1.913126261E-05-2.311567631E-05 + -3.002474257E-05 4.013987458E-05-3.169535409E-05 4.599796161E-05-6.493926424E-05 + 8.107896769E-06-1.397881063E-05 2.448726619E-05 4.184493569E-05 1.972382533E-07 + 3.236608899E-05-9.725866240E-06-1.533363973E-05 1.825508632E-05 5.463452749E-05 + 2.380484743E-05-4.480235133E-05-7.331326191E-05 3.382494391E-06-6.472443228E-05 + 3.117504175E-05-1.843669383E-05 3.581411959E-05-1.808412935E-05 4.880649807E-06 + -1.130616321E-05-2.767442273E-05 1.450645815E-05 5.919952085E-06-1.240298924E-05 + -5.432743570E-06-1.615107410E-05-2.528986773E-05 2.008942768E-06 3.081272411E-05 + -1.692404659E-05 3.543069210E-05-1.694199926E-05 2.295008006E-05-2.817869866E-08 + -2.324050637E-06 5.634428938E-06 1.214865673E-06-7.983715098E-06 1.651035353E-06 + 3.408486206E-06 4.525387362E-06 6.590211947E-06 + -5.986754975E-01 1.373914307E+00-2.358179663E+00 + ......END OF GEOMETRY SEARCH...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 7473.0 ( 124.6 MIN) + TOTAL WALL CLOCK TIME= 7473.4 SECONDS, CPU UTILIZATION IS 99.99% + 884944 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Sat Jan 4 17:38:55 2014 + DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 7472.94 + 0.956 = 7473.51 + ---------------------------------------- + ddikick.x: exited gracefully. +unset echo +----- accounting info ----- +Files used on the master node fwnc7111 were: +-rw-r--r-- 1 kml kml 1879 Jan 4 15:34 /home/kml/aspirin.F05 +-rw-r--r-- 1 kml kml 2650320 Jan 4 17:38 /home/kml/aspirin.F10 +-rw-r--r-- 1 kml kml 5452496 Jan 4 17:36 /home/kml/aspirin.F22 +ls: No match. +ls: No match. +ls: No match. +Sat Jan 4 17:38:58 CET 2014 +0.0u 0.0s 2:04:36.01 0.0% 0+0k 0+40io 0pf+0w diff --git a/kml-gamess-us/hf/aspirin.dat b/kml-gamess-us/hf/aspirin.dat new file mode 100644 index 0000000..9ea2bcd --- /dev/null +++ b/kml-gamess-us/hf/aspirin.dat @@ -0,0 +1,48030 @@ + $DATA + C9H8O4 +C1 0 +CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + N31 6 + +CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + N31 6 + +CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + N31 6 + +CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + N31 6 + +CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + N31 6 + +CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + N31 6 + +CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + N31 6 + +OXYGEN 8.0 0.6329300000 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-0.54044 8.34717 -0.34717 +OXYGEN 8.71933 -0.71933 8.38657 -0.38657 +CARBON 5.21969 0.78031 5.62864 0.37136 +CARBON 5.25238 0.74762 5.61478 0.38522 +OXYGEN 8.72937 -0.72937 8.30000 -0.30000 +HYDROGEN 0.55506 0.44494 0.67021 0.32979 +HYDROGEN 0.72795 0.27205 0.84335 0.15665 +HYDROGEN 0.76857 0.23143 0.85825 0.14175 +HYDROGEN 0.78142 0.21858 0.86721 0.13279 +HYDROGEN 0.77565 0.22435 0.86482 0.13518 +HYDROGEN 0.78275 0.21725 0.84846 0.15154 +HYDROGEN 0.79765 0.20235 0.86283 0.13717 +HYDROGEN 0.79866 0.20134 0.85595 0.14405 + MOMENTS AT POINT 1 X,Y,Z= -0.353623 0.511322 0.354023 + DIPOLE -0.446878 1.592141 -2.306015 + $GRAD +E= -644.6612036621 GMAX= 0.0426007 GRMS= 0.0127257 +CARBON 6. -7.5246673430E-03 -7.2710252333E-03 9.2124449697E-04 +CARBON 6. 2.4401104498E-04 4.1721628908E-03 -2.6681752607E-03 +CARBON 6. -1.3520989703E-03 6.5166277224E-03 -2.7302063995E-03 +CARBON 6. 1.1374976073E-03 2.3360856591E-04 2.1326405839E-04 +CARBON 6. 7.9942872847E-03 -1.8206342658E-03 -1.0073268361E-02 +CARBON 6. -7.2087331939E-03 1.0203857491E-03 -1.3672573691E-03 +CARBON 6. -2.4792176700E-02 -7.3903552837E-03 1.8826744067E-02 +OXYGEN 8. 9.5598358548E-05 -5.3583367680E-03 2.1072215991E-03 +OXYGEN 8. -4.2628707397E-03 1.0840467597E-02 3.8608045688E-02 +OXYGEN 8. 1.7700742008E-03 3.8423430881E-02 -1.5735705313E-02 +CARBON 6. -1.3183287707E-02 -2.0218648090E-02 3.7369719369E-03 +CARBON 6. 3.1108695253E-02 -4.1766063713E-04 -9.0201550323E-03 +OXYGEN 8. -1.1228499216E-02 -1.2078182037E-02 -4.2600674578E-02 +HYDROGEN 1. 1.3073644702E-02 -2.0751106094E-02 1.1070276528E-02 +HYDROGEN 1. 1.0943651586E-02 -8.2016857896E-03 5.1678292674E-03 +HYDROGEN 1. -2.3192550762E-03 1.1355602682E-02 -4.3637031936E-03 +HYDROGEN 1. 1.1343120477E-02 1.3995307731E-03 1.9326539421E-03 +HYDROGEN 1. 6.0377272157E-03 9.0966193575E-03 -1.7346658755E-03 +HYDROGEN 1. -3.3080387152E-03 -9.4478735764E-03 1.8999433193E-03 +HYDROGEN 1. -7.0049974956E-03 1.2888625812E-03 8.0130966785E-03 +HYDROGEN 1. -1.5636825716E-03 8.6082089777E-03 -2.2034802038E-03 + $END +-------------------- DATA FROM NSERCH= 1 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0944616301 -0.1981015436 0.3172724753 + CARBON 6.0 0.7406046858 2.0251731704 -0.5991628507 + CARBON 6.0 2.7932721325 0.9594929853 0.0388830360 + CARBON 6.0 2.1125602744 2.0742097239 -0.4239489837 + CARBON 6.0 -3.6635804242 1.0341372212 -0.0668547388 + CARBON 6.0 0.7139738816 -0.2664174439 0.1446564689 + CARBON 6.0 0.0475412195 0.8691318323 -0.3041424181 + OXYGEN 8.0 0.7001532915 -2.5201320767 0.8881961941 + OXYGEN 8.0 -1.9389132736 1.4072290792 1.5648195696 + OXYGEN 8.0 -1.2519484845 -1.6747704162 0.2312155839 + CARBON 6.0 0.0852875341 -1.5661221899 0.4567677478 + CARBON 6.0 -2.2670009065 1.1373793250 0.4530322112 + OXYGEN 8.0 -1.3406587922 0.8853357275 -0.5340155129 + HYDROGEN 1.0 -1.5671299089 -2.5452699982 0.4606883919 + HYDROGEN 1.0 2.6162883226 -1.0627156778 0.6713595445 + HYDROGEN 1.0 0.2054039579 2.8799058467 -0.9579660684 + HYDROGEN 1.0 3.8549040233 0.9910295483 0.1805440191 + HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641704 + HYDROGEN 1.0 -3.8324665191 0.0414338371 -0.4590307606 + HYDROGEN 1.0 -4.3576646834 1.2176350700 0.7395227093 + HYDROGEN 1.0 -3.8264112700 1.7688698142 -0.8439460244 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:01:25 2014 + C9H8O4 +E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS + $VEC + 1 1 1.31202478E-06-8.22864154E-05 1.99126339E-04 1.94155989E-04-3.55336981E-05 + 1 2-4.00288271E-03 7.06106070E-04-1.00448510E-03 3.99288175E-04-6.54734473E-06 + 1 3-5.85308870E-05 5.62531672E-05 4.04806550E-05-6.16827184E-06 8.29272636E-04 + 1 4-1.12702389E-03-2.87901920E-04-3.65471085E-05-2.52635835E-05-2.07443453E-04 + 1 5 1.56369866E-05-3.32718284E-05 1.45048923E-05 2.06553064E-03-1.17909910E-03 + 1 6-3.20738943E-04-5.47245340E-05 1.72650054E-06 2.17077745E-05-5.52620422E-05 + 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GRMS= 0.0058285 +CARBON 6. -3.6792065651E-03 -5.7201257582E-04 1.1577652808E-04 +CARBON 6. -5.7194688946E-04 -3.7113571044E-03 -1.6854579296E-04 +CARBON 6. -1.0568207250E-03 -3.5423045170E-04 -3.3106365778E-04 +CARBON 6. -5.4134639389E-04 -1.9507363797E-04 7.5040091743E-04 +CARBON 6. -1.0397949540E-03 -8.7311905602E-04 -4.2407408556E-03 +CARBON 6. 5.0832743958E-03 3.8296637579E-03 -5.4626782405E-04 +CARBON 6. 1.3694146076E-02 -5.4634470855E-04 8.6377650487E-04 +OXYGEN 8. -2.1061186231E-03 2.1109674522E-03 -5.6534584885E-04 +OXYGEN 8. -6.2363818456E-03 -6.5426085885E-03 -2.6916104103E-02 +OXYGEN 8. -9.5549012609E-03 -3.6944110695E-03 -2.3245554338E-03 +CARBON 6. 8.8500732965E-03 -3.7075806156E-04 7.6876087240E-04 +CARBON 6. 2.0640228743E-03 9.8082491752E-03 2.5718011906E-02 +OXYGEN 8. -6.8407851251E-03 -2.4443272836E-03 1.6355175930E-03 +HYDROGEN 1. 1.6543303692E-03 9.8840776183E-04 -2.4053524821E-06 +HYDROGEN 1. 1.8871448403E-03 1.3916763965E-03 -1.5555929634E-05 +HYDROGEN 1. 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0.8898020569 + OXYGEN 8.0 -1.9305661409 1.3817963727 1.5919544812 + OXYGEN 8.0 -1.2637299915 -1.6370185256 0.2440736685 + CARBON 6.0 0.0689708371 -1.5543074521 0.4601665810 + CARBON 6.0 -2.2495792748 1.1164049205 0.4529954641 + OXYGEN 8.0 -1.3256463675 0.8856327768 -0.5297080535 + HYDROGEN 1.0 -1.6133285173 -2.4949406695 0.4693828554 + HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671508 + HYDROGEN 1.0 0.1971876974 2.8850936970 -0.9565334312 + HYDROGEN 1.0 3.8510866697 0.9859401658 0.1667450097 + HYDROGEN 1.0 2.6441932098 2.9790128381 -0.6534429259 + HYDROGEN 1.0 -3.7732372313 0.0135686813 -0.5053349550 + HYDROGEN 1.0 -4.3372729185 1.1667352311 0.7024878020 + HYDROGEN 1.0 -3.7868328340 1.7361169482 -0.8696048593 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:01:45 2014 + C9H8O4 +E(RHF)= -644.6745535663, E(NUC)= 783.6329649599, 10 ITERS + $VEC + 1 1 5.64836127E-07-8.70919537E-05 1.99006120E-04 1.91140736E-04-3.58722469E-05 + 1 2-3.89575683E-03 6.40983021E-04-9.75375869E-04 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------------------------------------------------------------ + CARBON 6.0 2.0850226041 -0.1990815429 0.3065061716 + CARBON 6.0 0.7379283964 2.0396144668 -0.5980792228 + CARBON 6.0 2.7895723886 0.9569902622 0.0271826756 + CARBON 6.0 2.1118979105 2.0793698316 -0.4286657089 + CARBON 6.0 -3.6261553486 1.0082862221 -0.0935621570 + CARBON 6.0 0.7002613864 -0.2611635364 0.1415642641 + CARBON 6.0 0.0411866262 0.8822673473 -0.3059947298 + OXYGEN 8.0 0.6795214569 -2.5147664864 0.8904338961 + OXYGEN 8.0 -1.9280926993 1.3593014632 1.5853738993 + OXYGEN 8.0 -1.2633568236 -1.6360581927 0.2601033682 + CARBON 6.0 0.0662457957 -1.5546871007 0.4640728036 + CARBON 6.0 -2.2450415082 1.1123258296 0.4479658813 + OXYGEN 8.0 -1.3255868912 0.8953525001 -0.5364508720 + HYDROGEN 1.0 -1.6116040858 -2.4956454051 0.4899246515 + HYDROGEN 1.0 2.5905469482 -1.0748424512 0.6582767754 + HYDROGEN 1.0 0.1963118182 2.8922094958 -0.9529553259 + HYDROGEN 1.0 3.8520783121 0.9824695505 0.1637035989 + HYDROGEN 1.0 2.6475873788 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6.0 0.0614095220 -1.5448553667 0.4701601512 + CARBON 6.0 -2.2480099739 1.0967948532 0.4439339378 + OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785600 + HYDROGEN 1.0 -1.6262770959 -2.4640544526 0.5200707240 + HYDROGEN 1.0 2.5896905662 -1.0816665671 0.6475998251 + HYDROGEN 1.0 0.2061200674 2.8998818699 -0.9472444777 + HYDROGEN 1.0 3.8618411594 0.9738419956 0.1499066397 + HYDROGEN 1.0 2.6612074555 2.9798459526 -0.6537355730 + HYDROGEN 1.0 -3.7643346581 0.0341422316 -0.5609558949 + HYDROGEN 1.0 -4.3441971308 1.1374171909 0.6976679105 + HYDROGEN 1.0 -3.7806118120 1.7597720302 -0.8577248480 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:02:21 2014 + C9H8O4 +E(RHF)= -644.6751289338, E(NUC)= 784.4730105531, 9 ITERS + $VEC + 1 1 6.12351437E-08-9.09161267E-05 2.01009980E-04 1.89882803E-04-3.69932731E-05 + 1 2-3.84125722E-03 5.83104328E-04-1.00943351E-03 3.94348152E-04-6.66218525E-06 + 1 3-5.91643977E-05 5.53047308E-05 3.93133747E-05-5.98072302E-06 8.58955629E-04 + 1 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-8.2856069534E-05 5.1125733042E-04 2.8958814199E-04 + $END +-------------------- DATA FROM NSERCH= 5 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904954771 -0.2027102651 0.2886146914 + CARBON 6.0 0.7544353407 2.0504862021 -0.5909342602 + CARBON 6.0 2.8020130518 0.9475377350 0.0084076943 + CARBON 6.0 2.1291585249 2.0780240652 -0.4333478300 + CARBON 6.0 -3.6294826847 1.0045699970 -0.1120959865 + CARBON 6.0 0.7031076765 -0.2519514807 0.1369083019 + CARBON 6.0 0.0480724002 0.8959858704 -0.3059233707 + OXYGEN 8.0 0.6690451782 -2.5048729812 0.8886392490 + OXYGEN 8.0 -1.9446421754 1.2763613606 1.5889987027 + OXYGEN 8.0 -1.2779343405 -1.5965615256 0.3141745725 + CARBON 6.0 0.0585909836 -1.5370152769 0.4769530701 + CARBON 6.0 -2.2502725920 1.0853379464 0.4397505149 + OXYGEN 8.0 -1.3197090934 0.9222038820 -0.5482012267 + HYDROGEN 1.0 -1.6343546816 -2.4485943874 0.5571433845 + HYDROGEN 1.0 2.5872211411 -1.0864365706 0.6347055928 + HYDROGEN 1.0 0.2141656423 2.9075021672 -0.9391095997 + HYDROGEN 1.0 3.8664492070 0.9643593784 0.1349646588 + HYDROGEN 1.0 2.6701515116 2.9774169859 -0.6554227798 + HYDROGEN 1.0 -3.7587723684 0.0506263362 -0.6058258127 + HYDROGEN 1.0 -4.3502161930 1.1178509620 0.6813529727 + HYDROGEN 1.0 -3.7744041203 1.7771926347 -0.8566910039 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:02:39 2014 + C9H8O4 +E(RHF)= -644.6753318410, E(NUC)= 784.6745361233, 9 ITERS + $VEC + 1 1-1.56890327E-08-9.16734378E-05 2.01623521E-04 1.89174409E-04-3.81614074E-05 + 1 2-3.84583360E-03 5.86699581E-04-9.97738612E-04 3.95206859E-04-6.55632342E-06 + 1 3-5.74288759E-05 5.50044700E-05 3.87578072E-05-5.88331106E-06 8.51159277E-04 + 1 4-1.18692674E-03-2.85101388E-04-4.95484512E-05-2.46809781E-05-2.02345389E-04 + 1 5 1.37799040E-05-3.17674327E-05 1.33045260E-05 2.03498442E-03-1.12868087E-03 + 1 6-3.32215478E-04-3.73671977E-05 1.49011514E-06 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0.9805603834 -0.1291282049 + CARBON 6.0 0.7045709407 -0.2414094136 0.1345550754 + CARBON 6.0 0.0567435292 0.9091998004 -0.3054229220 + OXYGEN 8.0 0.6447661224 -2.4949756807 0.8870370660 + OXYGEN 8.0 -1.9465708358 1.2006973004 1.5925252211 + OXYGEN 8.0 -1.2972124124 -1.5440922536 0.3554664398 + CARBON 6.0 0.0456590032 -1.5143979717 0.4885387485 + CARBON 6.0 -2.2473541701 1.0526744784 0.4357252809 + OXYGEN 8.0 -1.3104846510 0.9416155489 -0.5556272669 + HYDROGEN 1.0 -1.6674800689 -2.3865840813 0.6088082527 + HYDROGEN 1.0 2.5853743675 -1.0909140276 0.6176380251 + HYDROGEN 1.0 0.2306954784 2.9217220418 -0.9308087159 + HYDROGEN 1.0 3.8755221853 0.9496158554 0.1109248008 + HYDROGEN 1.0 2.6885124664 2.9740818673 -0.6623021778 + HYDROGEN 1.0 -3.7346522556 0.0493346151 -0.6679634993 + HYDROGEN 1.0 -4.3501129014 1.0548943415 0.6603320438 + HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405474 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:02:57 2014 + C9H8O4 +E(RHF)= -644.6754369415, 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3.6450588294E-04 -8.4917264110E-04 -1.2486474395E-03 + $END +-------------------- DATA FROM NSERCH= 7 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0910055657 -0.2052847273 0.2774324005 + CARBON 6.0 0.7654123270 2.0592482918 -0.5875999944 + CARBON 6.0 2.8091350658 0.9402356309 -0.0054055497 + CARBON 6.0 2.1413561120 2.0771456727 -0.4388583782 + CARBON 6.0 -3.6247997608 0.9885257472 -0.1301921854 + CARBON 6.0 0.7029171257 -0.2439135730 0.1352042428 + CARBON 6.0 0.0546479412 0.9077414647 -0.3048855922 + OXYGEN 8.0 0.6558729937 -2.4979710708 0.8841746001 + OXYGEN 8.0 -1.9519512217 1.2178630715 1.5938734595 + OXYGEN 8.0 -1.2916983255 -1.5624393797 0.3526805811 + CARBON 6.0 0.0504960856 -1.5207258704 0.4875583536 + CARBON 6.0 -2.2511578951 1.0621238476 0.4364406253 + OXYGEN 8.0 -1.3128891498 0.9443939444 -0.5544735321 + HYDROGEN 1.0 -1.6536087757 -2.4086919447 0.6056470675 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0.9801582789 -0.1282296301 + CARBON 6.0 0.7018794476 -0.2434458492 0.1364550403 + CARBON 6.0 0.0546714358 0.9086775318 -0.3049616800 + OXYGEN 8.0 0.6543473038 -2.4985438128 0.8814905338 + OXYGEN 8.0 -1.9501761208 1.2249819973 1.5935608524 + OXYGEN 8.0 -1.2924880648 -1.5632327877 0.3496838036 + CARBON 6.0 0.0493487995 -1.5203124861 0.4873774669 + CARBON 6.0 -2.2502552426 1.0619747866 0.4373820937 + OXYGEN 8.0 -1.3124095581 0.9462793215 -0.5541744736 + HYDROGEN 1.0 -1.6544665728 -2.4098193833 0.6024401496 + HYDROGEN 1.0 2.5857688301 -1.0896933079 0.6223736290 + HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601052 + HYDROGEN 1.0 3.8737612193 0.9474921286 0.1157811375 + HYDROGEN 1.0 2.6891034911 2.9714474065 -0.6625252320 + HYDROGEN 1.0 -3.7379923592 0.0396697886 -0.6495058749 + HYDROGEN 1.0 -4.3506287023 1.0613198836 0.6632576534 + HYDROGEN 1.0 -3.7721551899 1.7726280937 -0.8502273790 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:03:29 2014 + C9H8O4 +E(RHF)= -644.6755477004, 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1.7380310381E-04 8.0357033949E-04 +CARBON 6. 3.0407436440E-05 -9.0586044442E-05 -3.5792989836E-05 +CARBON 6. -5.0123398136E-05 4.5518444111E-05 2.3899636150E-05 +CARBON 6. -4.8249262703E-04 2.8809428175E-04 7.6774434479E-04 +CARBON 6. 1.1207393496E-04 -1.8066052652E-04 -6.4472805928E-04 +CARBON 6. 3.9627220816E-04 1.1313840210E-03 2.1290547995E-04 +OXYGEN 8. -3.7061658974E-04 4.4330433630E-04 2.7583089046E-04 +OXYGEN 8. 2.0433454269E-04 -5.2009069441E-04 8.4458586812E-04 +OXYGEN 8. -1.7261738589E-04 -2.4250449029E-04 4.8017478665E-04 +CARBON 6. 5.2547771046E-04 -5.4843370873E-05 6.2239920837E-05 +CARBON 6. -3.5047075292E-04 1.7862321793E-03 -5.4180267358E-04 +OXYGEN 8. 3.7121561600E-05 -2.3542680472E-03 -6.7141901342E-04 +HYDROGEN 1. 9.2974704899E-06 -1.8765378124E-04 -2.8124131070E-04 +HYDROGEN 1. 1.0704849962E-04 1.1355465843E-04 3.4638557928E-05 +HYDROGEN 1. 1.2283389901E-04 -1.1902379766E-05 -8.6593248810E-05 +HYDROGEN 1. -3.5857026268E-05 4.3786332731E-05 7.9342769656E-05 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CARBON 6.0 0.0447296960 -1.5153435206 0.4888404660 + CARBON 6.0 -2.2487037607 1.0555649321 0.4382379651 + OXYGEN 8.0 -1.3099875983 0.9555125337 -0.5542020561 + HYDROGEN 1.0 -1.6621616837 -2.3982105978 0.6065635984 + HYDROGEN 1.0 2.5826513974 -1.0905261014 0.6259599672 + HYDROGEN 1.0 0.2414833545 2.9244490633 -0.9372737753 + HYDROGEN 1.0 3.8758469743 0.9405780808 0.1156772861 + HYDROGEN 1.0 2.6974189787 2.9674349577 -0.6666693649 + HYDROGEN 1.0 -3.7280421565 0.0115240561 -0.6404483072 + HYDROGEN 1.0 -4.3464327325 1.0310366708 0.6674359141 + HYDROGEN 1.0 -3.7823207321 1.7495084911 -0.8452173626 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:03:45 2014 + C9H8O4 +E(RHF)= -644.6756138246, E(NUC)= 785.8211915847, 8 ITERS + $VEC + 1 1-3.77120207E-07-9.43432815E-05 2.02505323E-04 1.87061257E-04-4.07877472E-05 + 1 2-3.81315246E-03 5.60152971E-04-9.93644394E-04 4.05616603E-04-6.57074140E-06 + 1 3-5.66332085E-05 5.43170214E-05 3.70935562E-05-6.34682763E-06 8.67930726E-04 + 1 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-8.0578542671E-05 2.5828697584E-04 4.4161539510E-04 + $END +-------------------- DATA FROM NSERCH= 10 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0873233642 -0.2051098993 0.2850132937 + CARBON 6.0 0.7772195243 2.0626120884 -0.5942052226 + CARBON 6.0 2.8136028084 0.9344805318 -0.0036123364 + CARBON 6.0 2.1536890372 2.0726378086 -0.4446828725 + CARBON 6.0 -3.6190231929 0.9351149142 -0.1260870622 + CARBON 6.0 0.6995092104 -0.2368052754 0.1401782303 + CARBON 6.0 0.0585035774 0.9182152109 -0.3046832877 + OXYGEN 8.0 0.6398114536 -2.4970806165 0.8695677270 + OXYGEN 8.0 -1.9508541750 1.2221692698 1.5937744240 + OXYGEN 8.0 -1.3021914359 -1.5421922612 0.3563001345 + CARBON 6.0 0.0401917154 -1.5100300135 0.4898789449 + CARBON 6.0 -2.2474182347 1.0484644888 0.4386177406 + OXYGEN 8.0 -1.3074707228 0.9644269109 -0.5540460711 + HYDROGEN 1.0 -1.6711845509 -2.3847093746 0.6134642460 + HYDROGEN 1.0 2.5792135186 -1.0919349614 0.6281552562 + HYDROGEN 1.0 0.2488721347 2.9271291315 -0.9400022085 + HYDROGEN 1.0 3.8787006913 0.9348745034 0.1141631486 + HYDROGEN 1.0 2.7052972767 2.9639753197 -0.6710097579 + HYDROGEN 1.0 -3.7175624137 -0.0117823955 -0.6379196791 + HYDROGEN 1.0 -4.3436604631 1.0013934814 0.6696706441 + HYDROGEN 1.0 -3.7905411439 1.7278764451 -0.8419368673 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:02 2014 + C9H8O4 +E(RHF)= -644.6756433554, E(NUC)= 786.1620631042, 8 ITERS + $VEC + 1 1-3.96888120E-07-9.43772019E-05 2.02929589E-04 1.86413950E-04-4.06574153E-05 + 1 2-3.80348298E-03 5.50864291E-04-9.88401377E-04 4.06936801E-04-6.55355510E-06 + 1 3-5.65328709E-05 5.44260616E-05 3.69428666E-05-6.59116878E-06 8.64442225E-04 + 1 4-1.22555933E-03-2.63946020E-04-5.47323709E-05-2.44559354E-05-2.00542640E-04 + 1 5 1.28627190E-05-3.14539304E-05 1.26888815E-05 2.01849999E-03-1.11486124E-03 + 1 6-3.19747625E-04-3.09201168E-05 1.46954773E-06 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CARBON 6.0 2.1568353292 2.0711131753 -0.4464638822 + CARBON 6.0 -3.6178009716 0.9214307924 -0.1245197634 + CARBON 6.0 0.6988807541 -0.2348665589 0.1412959294 + CARBON 6.0 0.0595761056 0.9205607672 -0.3046378698 + OXYGEN 8.0 0.6365949784 -2.4969147821 0.8662916761 + OXYGEN 8.0 -1.9515906459 1.2227204084 1.5939343152 + OXYGEN 8.0 -1.3050221721 -1.5361124193 0.3573538947 + CARBON 6.0 0.0378322728 -1.5077295535 0.4893194927 + CARBON 6.0 -2.2467729356 1.0455173179 0.4391882905 + OXYGEN 8.0 -1.3063494912 0.9702523572 -0.5534504304 + HYDROGEN 1.0 -1.6761514742 -2.3767747398 0.6158697583 + HYDROGEN 1.0 2.5757734785 -1.0932824484 0.6309166308 + HYDROGEN 1.0 0.2527613136 2.9277463560 -0.9427243749 + HYDROGEN 1.0 3.8799430499 0.9316100117 0.1147091930 + HYDROGEN 1.0 2.7097322719 2.9613494423 -0.6739544763 + HYDROGEN 1.0 -3.7098883180 -0.0265519814 -0.6355900260 + HYDROGEN 1.0 -4.3423963541 0.9835785986 0.6715370970 + HYDROGEN 1.0 -3.7956942030 1.7118311052 -0.8415518880 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:18 2014 + C9H8O4 +E(RHF)= -644.6756612238, E(NUC)= 786.3104581322, 8 ITERS + $VEC + 1 1-4.11870109E-07-9.43374595E-05 2.02931657E-04 1.85958450E-04-3.99740213E-05 + 1 2-3.79922173E-03 5.46380712E-04-9.89525435E-04 4.08721828E-04-6.56887068E-06 + 1 3-5.66722954E-05 5.43826219E-05 3.67428429E-05-6.67227714E-06 8.67296953E-04 + 1 4-1.22809411E-03-2.63613209E-04-5.54242667E-05-2.44122693E-05-2.00131364E-04 + 1 5 1.26895785E-05-3.15011780E-05 1.24003951E-05 2.01839183E-03-1.11367556E-03 + 1 6-3.18423348E-04-2.94435356E-05 1.48276051E-06 2.19897399E-05-5.57303285E-05 + 1 7 1.77879726E-05-1.19648870E-05 3.31270593E-05-1.42994134E-04 5.59080089E-04 + 1 8-1.93919601E-04 3.02755731E-06 3.01786302E-05 9.71652998E-06-1.53827011E-05 + 1 9 1.57126226E-05-3.22214363E-05-1.04494211E-04 1.18037710E-04-5.28030858E-05 + 1 10 1.48365833E-05 8.91582276E-05-1.56384340E-04 1.77087574E-04-7.11756395E-05 + 1 11-1.09394332E-03 4.87405038E-03-4.35987249E-03 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-1.1173612608E-04 5.2768994694E-05 +HYDROGEN 1. -2.3972205384E-04 4.3310988017E-04 6.1218210074E-04 + $END +-------------------- DATA FROM NSERCH= 12 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0864770885 -0.2046973929 0.2901120471 + CARBON 6.0 0.7840254557 2.0631623407 -0.5994651972 + CARBON 6.0 2.8161191726 0.9313626352 -0.0013598804 + CARBON 6.0 2.1598367997 2.0696126408 -0.4485737607 + CARBON 6.0 -3.6167905312 0.9076344860 -0.1217138635 + CARBON 6.0 0.6984784477 -0.2330722060 0.1425355911 + CARBON 6.0 0.0607424650 0.9222722860 -0.3049405734 + OXYGEN 8.0 0.6324364329 -2.4964253110 0.8633183992 + OXYGEN 8.0 -1.9523512990 1.2254446105 1.5948121690 + OXYGEN 8.0 -1.3071127858 -1.5317111799 0.3564523495 + CARBON 6.0 0.0358642853 -1.5060788282 0.4873206542 + CARBON 6.0 -2.2463371398 1.0437711954 0.4404623514 + OXYGEN 8.0 -1.3055374393 0.9753921805 -0.5524187387 + HYDROGEN 1.0 -1.6802731916 -2.3713435249 0.6162509950 + HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038648 + HYDROGEN 1.0 0.2563292644 2.9272980148 -0.9472265807 + HYDROGEN 1.0 3.8811372606 0.9296597607 0.1170521653 + HYDROGEN 1.0 2.7140098180 2.9586864055 -0.6775176421 + HYDROGEN 1.0 -3.7006898596 -0.0412251643 -0.6327460313 + HYDROGEN 1.0 -4.3421410936 0.9666328051 0.6736352164 + HYDROGEN 1.0 -3.7999717291 1.6932524205 -0.8429486654 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:35 2014 + C9H8O4 +E(RHF)= -644.6756781001, E(NUC)= 786.4043057169, 8 ITERS + $VEC + 1 1-3.91707051E-07-9.40991258E-05 2.03128278E-04 1.85891179E-04-3.87187627E-05 + 1 2-3.79595137E-03 5.41331509E-04-9.86995185E-04 4.08462323E-04-6.55425405E-06 + 1 3-5.66579624E-05 5.45142116E-05 3.67791189E-05-6.72221499E-06 8.63335475E-04 + 1 4-1.23060115E-03-2.60944437E-04-5.81292029E-05-2.43901985E-05-2.00026939E-04 + 1 5 1.26966926E-05-3.15233890E-05 1.19793928E-05 2.01652487E-03-1.11235148E-03 + 1 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0.9058903962 -0.1197862675 + CARBON 6.0 0.6978453785 -0.2329830472 0.1431204760 + CARBON 6.0 0.0605054976 0.9220320864 -0.3055243342 + OXYGEN 8.0 0.6331043964 -2.4966741776 0.8633105390 + OXYGEN 8.0 -1.9513343653 1.2287818801 1.5953315893 + OXYGEN 8.0 -1.3071879109 -1.5336141327 0.3536008328 + CARBON 6.0 0.0359274783 -1.5069458238 0.4856193272 + CARBON 6.0 -2.2461167446 1.0453298659 0.4414040062 + OXYGEN 8.0 -1.3059070104 0.9762067921 -0.5521471811 + HYDROGEN 1.0 -1.6795588061 -2.3734601105 0.6130287904 + HYDROGEN 1.0 2.5716010921 -1.0930714389 0.6388665821 + HYDROGEN 1.0 0.2566441110 2.9261775000 -0.9504844662 + HYDROGEN 1.0 3.8803670919 0.9303352083 0.1203451181 + HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032487 + HYDROGEN 1.0 -3.6976760730 -0.0432895852 -0.6307945709 + HYDROGEN 1.0 -4.3425657473 0.9655149674 0.6747246344 + HYDROGEN 1.0 -3.7998433327 1.6885189268 -0.8444067049 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:48 2014 + C9H8O4 +E(RHF)= -644.6756844748, 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HYDROGEN 1.0 -1.6785889816 -2.3756111579 0.6101418947 + HYDROGEN 1.0 2.5718087425 -1.0918437782 0.6412644793 + HYDROGEN 1.0 0.2568178836 2.9254963588 -0.9530073815 + HYDROGEN 1.0 3.8797559867 0.9312182136 0.1226607286 + HYDROGEN 1.0 2.7140402870 2.9574945714 -0.6796521221 + HYDROGEN 1.0 -3.6968637634 -0.0425004425 -0.6299193685 + HYDROGEN 1.0 -4.3428047110 0.9669327316 0.6752573190 + HYDROGEN 1.0 -3.7988450408 1.6884159049 -0.8446332668 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:01 2014 + C9H8O4 +E(RHF)= -644.6756868422, E(NUC)= 786.3321141994, 6 ITERS + $VEC + 1 1-3.79974090E-07-9.40916775E-05 2.03023089E-04 1.86461456E-04-3.76114579E-05 + 1 2-3.80139054E-03 5.43820388E-04-9.91104905E-04 4.09208758E-04-6.56653970E-06 + 1 3-5.67031224E-05 5.44091916E-05 3.67095518E-05-6.53498724E-06 8.67554624E-04 + 1 4-1.22812250E-03-2.63037762E-04-5.99918116E-05-2.44252599E-05-2.00246724E-04 + 1 5 1.27253429E-05-3.17177476E-05 1.17928631E-05 2.02043246E-03-1.11560558E-03 + 1 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HYDROGEN 1.0 -1.6776197629 -2.3786128877 0.6030757138 + HYDROGEN 1.0 2.5716003682 -1.0885018101 0.6480220742 + HYDROGEN 1.0 0.2580470709 2.9239122158 -0.9606947592 + HYDROGEN 1.0 3.8785990081 0.9327855613 0.1276431290 + HYDROGEN 1.0 2.7143560129 2.9562326127 -0.6843731374 + HYDROGEN 1.0 -3.6975098544 -0.0385287914 -0.6295485939 + HYDROGEN 1.0 -4.3423757597 0.9701853498 0.6767124798 + HYDROGEN 1.0 -3.7970352168 1.6929049293 -0.8422718712 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:28 2014 + C9H8O4 +E(RHF)= -644.6756907759, E(NUC)= 786.3691349855, 6 ITERS + $VEC + 1 1-4.01013543E-07-9.43439818E-05 2.03041323E-04 1.86801461E-04-3.73945390E-05 + 1 2-3.80477661E-03 5.45734965E-04-9.92392260E-04 4.09672758E-04-6.59018714E-06 + 1 3-5.67918527E-05 5.42895725E-05 3.66302880E-05-6.37210731E-06 8.72623486E-04 + 1 4-1.22844494E-03-2.64511163E-04-6.10455322E-05-2.44525278E-05-2.00427857E-04 + 1 5 1.27142665E-05-3.17691698E-05 1.18141749E-05 2.02208358E-03-1.11702056E-03 + 1 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-1.5750113320E-04 -1.4054619206E-04 +HYDROGEN 1. 1.6348668452E-05 1.2307779120E-05 6.5065932111E-05 +HYDROGEN 1. 1.2931719957E-04 7.0769529212E-05 -9.5118121350E-06 +HYDROGEN 1. 8.4204577609E-05 4.7575961450E-05 1.6082308758E-05 +HYDROGEN 1. 1.1274989299E-06 -2.6773774203E-05 -3.1989059993E-05 +HYDROGEN 1. 2.0881966759E-05 -4.4655058799E-06 4.0288962807E-05 +HYDROGEN 1. 9.2964711103E-05 7.9694548020E-05 -1.3011180320E-04 +HYDROGEN 1. 7.3565234692E-06 -4.4272803585E-05 5.4538314047E-09 +HYDROGEN 1. 4.2262734009E-05 -1.4329133876E-05 -1.4289052395E-05 + $END +-------------------- DATA FROM NSERCH= 17 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0835100572 -0.2011935478 0.2995170655 + CARBON 6.0 0.7842005658 2.0604155892 -0.6101599376 + CARBON 6.0 2.8141075149 0.9337434259 0.0046790485 + CARBON 6.0 2.1597487348 2.0681488192 -0.4543547820 + CARBON 6.0 -3.6160665570 0.9120965705 -0.1168617667 + CARBON 6.0 0.6963839976 -0.2311380498 0.1468157168 + CARBON 6.0 0.0600491374 0.9223398796 -0.3085259586 + OXYGEN 8.0 0.6319311090 -2.4946208283 0.8667841257 + OXYGEN 8.0 -1.9466396805 1.2188717399 1.5983507473 + OXYGEN 8.0 -1.3070765180 -1.5365304957 0.3454929982 + CARBON 6.0 0.0350968568 -1.5061801516 0.4856855034 + CARBON 6.0 -2.2447077592 1.0451603332 0.4436745866 + OXYGEN 8.0 -1.3066429265 0.9773349781 -0.5525678827 + HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924459 + HYDROGEN 1.0 2.5707425530 -1.0866734614 0.6526015027 + HYDROGEN 1.0 0.2590614146 2.9227204634 -0.9661128816 + HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610835 + HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352659 + HYDROGEN 1.0 -3.6990583598 -0.0356498679 -0.6302327661 + HYDROGEN 1.0 -4.3418655801 0.9715977794 0.6777671481 + HYDROGEN 1.0 -3.7964633359 1.6966925365 -0.8399391594 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:41 2014 + C9H8O4 +E(RHF)= -644.6756927771, 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2.6330126072E-06 +HYDROGEN 1. 2.0340168616E-05 1.6956637915E-05 3.0763377282E-05 + $END +-------------------- DATA FROM NSERCH= 18 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0832977859 -0.2004405006 0.3010900742 + CARBON 6.0 0.7847532259 2.0600796149 -0.6122695052 + CARBON 6.0 2.8141788874 0.9339227042 0.0050539237 + CARBON 6.0 2.1602076209 2.0676892458 -0.4561698239 + CARBON 6.0 -3.6161570830 0.9137639273 -0.1166267153 + CARBON 6.0 0.6961777018 -0.2303152738 0.1479138438 + CARBON 6.0 0.0601425618 0.9226483540 -0.3089853477 + OXYGEN 8.0 0.6314313070 -2.4938478405 0.8675935113 + OXYGEN 8.0 -1.9463689352 1.2140382712 1.5990242097 + OXYGEN 8.0 -1.3071763367 -1.5359276912 0.3443464405 + CARBON 6.0 0.0347207578 -1.5054190320 0.4864256413 + CARBON 6.0 -2.2444946444 1.0440299578 0.4438569527 + OXYGEN 8.0 -1.3066037387 0.9784584773 -0.5525277222 + HYDROGEN 1.0 -1.6782556588 -2.3787412664 0.5960916724 + HYDROGEN 1.0 2.5696745408 -1.0858069892 0.6556608680 + HYDROGEN 1.0 0.2595821845 2.9217318611 -0.9697712447 + HYDROGEN 1.0 3.8782734103 0.9338731438 0.1313714559 + HYDROGEN 1.0 2.7157396610 2.9540937616 -0.6919932759 + HYDROGEN 1.0 -3.7010176458 -0.0332474364 -0.6310939787 + HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589342 + HYDROGEN 1.0 -3.7961640711 1.6998534008 -0.8381484933 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:55 2014 + C9H8O4 +E(RHF)= -644.6756939896, E(NUC)= 786.4569066868, 6 ITERS + $VEC + 1 1-4.20506516E-07-9.45109887E-05 2.03101400E-04 1.86643623E-04-3.74075875E-05 + 1 2-3.80368364E-03 5.45246740E-04-9.90159096E-04 4.09367973E-04-6.61792531E-06 + 1 3-5.69448229E-05 5.42080748E-05 3.65614447E-05-6.28397403E-06 8.76561353E-04 + 1 4-1.23327949E-03-2.65389122E-04-6.15668548E-05-2.44387798E-05-2.00320097E-04 + 1 5 1.26589590E-05-3.16953610E-05 1.18257479E-05 2.02102524E-03-1.11600502E-03 + 1 6-3.15594904E-04-2.77528523E-05 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CARBON 6.0 2.1603843037 2.0675400505 -0.4569110268 + CARBON 6.0 -3.6163411473 0.9146952481 -0.1166741815 + CARBON 6.0 0.6961963417 -0.2300017817 0.1482623467 + CARBON 6.0 0.0602381722 0.9227105979 -0.3089876032 + OXYGEN 8.0 0.6313491475 -2.4935980839 0.8681062803 + OXYGEN 8.0 -1.9466545294 1.2120402547 1.5992719853 + OXYGEN 8.0 -1.3071640245 -1.5356672281 0.3439203339 + CARBON 6.0 0.0346599379 -1.5051233843 0.4867953987 + CARBON 6.0 -2.2445387128 1.0434408804 0.4438491645 + OXYGEN 8.0 -1.3065616420 0.9789382709 -0.5524088360 + HYDROGEN 1.0 -1.6785589121 -2.3786160316 0.5951544106 + HYDROGEN 1.0 2.5691613441 -1.0857673565 0.6563783025 + HYDROGEN 1.0 0.2595276807 2.9213333769 -0.9707176460 + HYDROGEN 1.0 3.8784254456 0.9340216381 0.1312070028 + HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045926 + HYDROGEN 1.0 -3.7024398494 -0.0320051003 -0.6315470943 + HYDROGEN 1.0 -4.3413517929 0.9740515226 0.6787303100 + HYDROGEN 1.0 -3.7958927975 1.7013500743 -0.8376959578 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:07 2014 + C9H8O4 +E(RHF)= -644.6756945051, E(NUC)= 786.4586442038, 6 ITERS + $VEC + 1 1-4.11810477E-07-9.44428054E-05 2.03112497E-04 1.86525104E-04-3.74655554E-05 + 1 2-3.80300868E-03 5.45048352E-04-9.89028677E-04 4.09060892E-04-6.61964624E-06 + 1 3-5.69634478E-05 5.42207091E-05 3.65633081E-05-6.30054958E-06 8.76474068E-04 + 1 4-1.23477070E-03-2.65346611E-04-6.12915646E-05-2.44295343E-05-2.00269964E-04 + 1 5 1.26666448E-05-3.16572983E-05 1.18284618E-05 2.02033249E-03-1.11557677E-03 + 1 6-3.15345261E-04-2.74258576E-05 1.52140106E-06 2.24630788E-05-5.58573494E-05 + 1 7 1.76281123E-05-1.23786862E-05 3.42671973E-05-1.41523914E-04 5.58455834E-04 + 1 8-2.03479244E-04 3.28965892E-06 3.18135543E-05 8.82595763E-06-1.55538219E-05 + 1 9 1.55844720E-05-4.83489652E-05-1.12463998E-04 1.20355316E-04-5.63977692E-05 + 1 10 1.49959421E-05 8.99960154E-05-1.56152953E-04 1.77228052E-04-7.19763237E-05 + 1 11-1.11253769E-03 4.87323912E-03-4.36948248E-03 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HYDROGEN 1.0 -1.6784294741 -2.3786427903 0.5945348726 + HYDROGEN 1.0 2.5689476601 -1.0858993533 0.6563543943 + HYDROGEN 1.0 0.2592908900 2.9211808503 -0.9707829355 + HYDROGEN 1.0 3.8785171436 0.9340966359 0.1307002193 + HYDROGEN 1.0 2.7160551143 2.9536015777 -0.6938403517 + HYDROGEN 1.0 -3.7034942474 -0.0311774837 -0.6316716611 + HYDROGEN 1.0 -4.3414089085 0.9754466392 0.6786531455 + HYDROGEN 1.0 -3.7953392115 1.7021954691 -0.8378309551 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:19 2014 + C9H8O4 +E(RHF)= -644.6756948751, E(NUC)= 786.4595293810, 5 ITERS + $VEC + 1 1-4.02199661E-07-9.43719630E-05 2.03127830E-04 1.86450297E-04-3.75231349E-05 + 1 2-3.80292159E-03 5.44972691E-04-9.88662862E-04 4.08904244E-04-6.61765839E-06 + 1 3-5.69553350E-05 5.42292681E-05 3.65624329E-05-6.32300052E-06 8.76223597E-04 + 1 4-1.23531497E-03-2.65220535E-04-6.08432795E-05-2.44243576E-05-2.00241866E-04 + 1 5 1.26737011E-05-3.16407736E-05 1.18378866E-05 2.02014125E-03-1.11548003E-03 + 1 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3.9166561465E-05 2.2924114913E-05 -3.1184132475E-06 +OXYGEN 8. -2.8456263660E-05 -8.1340104955E-05 7.8437524098E-05 +HYDROGEN 1. 1.2499802990E-05 3.3128978818E-05 -2.2305228335E-05 +HYDROGEN 1. -5.0128914308E-05 -1.4609502440E-05 3.3568551440E-05 +HYDROGEN 1. -2.7556485272E-05 -2.0532840748E-05 -1.5743002896E-05 +HYDROGEN 1. -2.5153805338E-06 1.5420639405E-05 2.7964996552E-05 +HYDROGEN 1. -7.9170226891E-06 1.2444207652E-06 -1.6547368983E-05 +HYDROGEN 1. -5.4225428076E-06 1.0130530640E-05 -2.5429563438E-05 +HYDROGEN 1. 3.4254139415E-06 -5.9495900507E-05 9.4266145482E-06 +HYDROGEN 1. -4.2068405762E-05 4.5323190008E-05 5.3412420500E-05 + $END +-------------------- DATA FROM NSERCH= 21 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0836655607 -0.1999686584 0.3016089622 + CARBON 6.0 0.7851183523 2.0601082177 -0.6130123477 + CARBON 6.0 2.8144168136 0.9337248167 0.0043271085 + CARBON 6.0 2.1603257251 2.0674422340 -0.4577232408 + CARBON 6.0 -3.6165915544 0.9165808520 -0.1168095507 + CARBON 6.0 0.6962082751 -0.2298130906 0.1484025134 + CARBON 6.0 0.0602682113 0.9226727534 -0.3087294818 + OXYGEN 8.0 0.6313589435 -2.4928715195 0.8698948833 + OXYGEN 8.0 -1.9469962284 1.2099159875 1.5997026338 + OXYGEN 8.0 -1.3068503511 -1.5361215964 0.3422782653 + CARBON 6.0 0.0347507670 -1.5049345804 0.4871485695 + CARBON 6.0 -2.2446501112 1.0426392957 0.4440150228 + OXYGEN 8.0 -1.3065759178 0.9792922133 -0.5521239817 + HYDROGEN 1.0 -1.6782242907 -2.3790810658 0.5931989203 + HYDROGEN 1.0 2.5688324672 -1.0859891527 0.6562209141 + HYDROGEN 1.0 0.2590307690 2.9210821298 -0.9708179814 + HYDROGEN 1.0 3.8786054853 0.9341420740 0.1298836114 + HYDROGEN 1.0 2.7161579915 2.9533800437 -0.6945968437 + HYDROGEN 1.0 -3.7049355373 -0.0300391250 -0.6315232289 + HYDROGEN 1.0 -4.3416174520 0.9779745689 0.6784067123 + HYDROGEN 1.0 -3.7941032422 1.7032501605 -0.8383329426 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:31 2014 + C9H8O4 +E(RHF)= -644.6756954229, E(NUC)= 786.4543590117, 5 ITERS + $VEC + 1 1-3.89913665E-07-9.42924396E-05 2.03149863E-04 1.86383329E-04-3.76244174E-05 + 1 2-3.80341282E-03 5.45223658E-04-9.88614495E-04 4.08753414E-04-6.61810465E-06 + 1 3-5.69644087E-05 5.42321066E-05 3.65519155E-05-6.36052956E-06 8.76423446E-04 + 1 4-1.23565981E-03-2.65160035E-04-5.98889654E-05-2.44225465E-05-2.00241256E-04 + 1 5 1.26888640E-05-3.16272314E-05 1.18614002E-05 2.02025161E-03-1.11571674E-03 + 1 6-3.15404249E-04-2.65810130E-05 1.52598971E-06 2.24930474E-05-5.58809978E-05 + 1 7 1.76455363E-05-1.23030373E-05 3.52159650E-05-1.41615471E-04 5.58288675E-04 + 1 8-2.04010755E-04 3.25378880E-06 3.15053320E-05 8.94103455E-06-1.54558844E-05 + 1 9 1.55362591E-05-4.58823623E-05-1.11598849E-04 1.19921446E-04-5.55592118E-05 + 1 10 1.50319452E-05 9.01964090E-05-1.56177858E-04 1.77179540E-04-7.22656814E-05 + 1 11-1.11816918E-03 4.87447061E-03-4.37008107E-03 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HYDROGEN 1.0 -1.6778259669 -2.3799390666 0.5903567398 + HYDROGEN 1.0 2.5688011976 -1.0858401709 0.6562276663 + HYDROGEN 1.0 0.2589303369 2.9210619851 -0.9712036576 + HYDROGEN 1.0 3.8786953766 0.9340953512 0.1287480857 + HYDROGEN 1.0 2.7164120310 2.9529816749 -0.6960404732 + HYDROGEN 1.0 -3.7068516509 -0.0285753639 -0.6308240563 + HYDROGEN 1.0 -4.3419251449 0.9820258081 0.6780204906 + HYDROGEN 1.0 -3.7918502391 1.7045287549 -0.8392492834 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:44 2014 + C9H8O4 +E(RHF)= -644.6756962613, E(NUC)= 786.4547518842, 6 ITERS + $VEC + 1 1-3.75924289E-07-9.42147433E-05 2.03200082E-04 1.86320866E-04-3.78057416E-05 + 1 2-3.80453204E-03 5.45754611E-04-9.88705847E-04 4.08428998E-04-6.62142481E-06 + 1 3-5.69888022E-05 5.42183900E-05 3.65226116E-05-6.42065057E-06 8.77318995E-04 + 1 4-1.23578246E-03-2.65030646E-04-5.81610590E-05-2.44252398E-05-2.00281148E-04 + 1 5 1.27117838E-05-3.16062446E-05 1.19095050E-05 2.02053000E-03-1.11624007E-03 + 1 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5.7614698529E-05 -2.8539855831E-04 -1.4467066467E-07 +OXYGEN 8. -4.8142288898E-05 -5.2768606792E-06 2.8882323555E-05 +HYDROGEN 1. 2.6420550834E-05 4.5019428007E-05 -4.0973878045E-05 +HYDROGEN 1. -8.0079396189E-05 -5.4081367468E-05 -2.7394335154E-05 +HYDROGEN 1. -6.2380786020E-05 -4.1556525247E-05 -8.5985050653E-06 +HYDROGEN 1. 3.8971529366E-07 5.0506457050E-05 -2.0865518083E-06 +HYDROGEN 1. 2.0173871704E-05 -1.5281052000E-05 -5.1115092531E-06 +HYDROGEN 1. -5.8501136456E-06 3.4029999689E-05 -7.4807554684E-05 +HYDROGEN 1. 1.0632248270E-05 -2.9071268031E-05 6.6375429079E-06 +HYDROGEN 1. -2.0146676130E-05 2.3231193494E-05 1.6767095587E-05 + $END +-------------------- DATA FROM NSERCH= 23 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0834785331 -0.1994593155 0.3021127049 + CARBON 6.0 0.7853015819 2.0603212347 -0.6139204411 + CARBON 6.0 2.8144942897 0.9335201755 0.0030513588 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ORBITALS --- GENERATED AT Sat Jan 4 15:06:58 2014 + C9H8O4 +E(RHF)= -644.6756973466, E(NUC)= 786.4652014314, 7 ITERS + $VEC + 1 1-3.73233130E-07-9.42198826E-05 2.03270562E-04 1.86252849E-04-3.80659915E-05 + 1 2-3.80615260E-03 5.46414083E-04-9.89575860E-04 4.08070526E-04-6.63327738E-06 + 1 3-5.70716459E-05 5.41749260E-05 3.64700235E-05-6.49937350E-06 8.79382432E-04 + 1 4-1.23538646E-03-2.65017819E-04-5.56972387E-05-2.44342157E-05-2.00349751E-04 + 1 5 1.27163217E-05-3.15940387E-05 1.19858640E-05 2.02136101E-03-1.11711907E-03 + 1 6-3.14730391E-04-2.48579938E-05 1.54028454E-06 2.25800150E-05-5.58764955E-05 + 1 7 1.77601266E-05-1.20882597E-05 3.34891858E-05-1.40637389E-04 5.58205583E-04 + 1 8-2.05861149E-04 3.20176567E-06 3.09229258E-05 9.05161635E-06-1.50737408E-05 + 1 9 1.53567931E-05-4.30240434E-05-1.11074204E-04 1.17990733E-04-5.44464455E-05 + 1 10 1.50462052E-05 9.02956492E-05-1.56176909E-04 1.76917667E-04-7.31451171E-05 + 1 11-1.11846849E-03 4.87572415E-03-4.36698777E-03 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3.5955373942E-05 -6.2060354482E-05 +HYDROGEN 1. 1.7209875127E-05 -1.1063056818E-05 -4.8617959424E-05 +HYDROGEN 1. 3.0355474780E-05 -2.8857850533E-05 -1.2373129744E-04 +HYDROGEN 1. 1.1650196690E-06 -4.2642141102E-06 -2.8293312734E-06 +HYDROGEN 1. 2.0053339242E-06 2.2202661936E-05 -2.3068889596E-05 +HYDROGEN 1. 3.4928648757E-05 -2.2562591481E-05 2.3760179606E-06 +HYDROGEN 1. 2.9763983036E-05 5.4358105802E-05 -1.0051267162E-04 +HYDROGEN 1. 3.7454512005E-06 9.3911680619E-06 -5.0603531366E-06 +HYDROGEN 1. 2.8685921202E-05 3.2078366369E-06 -5.2948333088E-06 + $END +-------------------- DATA FROM NSERCH= 25 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0826030164 -0.1989072742 0.3023158204 + CARBON 6.0 0.7863831172 2.0609049025 -0.6159297774 + CARBON 6.0 2.8149917923 0.9329373878 0.0006973506 + CARBON 6.0 2.1621667650 2.0663145676 -0.4633043420 + CARBON 6.0 -3.6160673620 0.9217407120 -0.1154481333 + CARBON 6.0 0.6954292793 -0.2278813828 0.1489478608 + CARBON 6.0 0.0604214477 0.9252441436 -0.3088699476 + OXYGEN 8.0 0.6272164755 -2.4852345636 0.8875420908 + OXYGEN 8.0 -1.9454078782 1.1932633161 1.6042193777 + OXYGEN 8.0 -1.3060972038 -1.5392136605 0.3243559697 + CARBON 6.0 0.0331597452 -1.5021725727 0.4887917392 + CARBON 6.0 -2.2440136919 1.0383250220 0.4470035494 + OXYGEN 8.0 -1.3065338289 0.9844370330 -0.5504005300 + HYDROGEN 1.0 -1.6777060350 -2.3823626534 0.5745232857 + HYDROGEN 1.0 2.5683768460 -1.0847271691 0.6565761330 + HYDROGEN 1.0 0.2617584012 2.9226371442 -0.9740209196 + HYDROGEN 1.0 3.8794413130 0.9311994352 0.1239688121 + HYDROGEN 1.0 2.7190439928 2.9507260593 -0.7034058979 + HYDROGEN 1.0 -3.7117871164 -0.0278508419 -0.6236122166 + HYDROGEN 1.0 -4.3425347405 0.9955704682 0.6773328101 + HYDROGEN 1.0 -3.7835310467 1.7041407686 -0.8437802171 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:07:27 2014 + C9H8O4 +E(RHF)= -644.6757005434, 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6. -7.2631079893E-05 1.1204550312E-04 7.9716954985E-05 +CARBON 6. 3.4218723970E-05 -1.1050082617E-04 -1.0382109350E-04 +CARBON 6. 1.4871559275E-06 1.9049482518E-04 2.5569240676E-05 +OXYGEN 8. -3.5485775443E-05 3.9188188225E-05 1.2396191502E-05 +OXYGEN 8. 3.6767881719E-05 2.6231692860E-04 1.6191135210E-05 +OXYGEN 8. -5.7728785204E-06 5.4148241442E-05 9.5853200391E-05 +CARBON 6. 6.8459619641E-05 -2.9743405899E-05 -1.3290639224E-04 +CARBON 6. -3.8058992165E-05 -5.4301234515E-04 8.3091759134E-05 +OXYGEN 8. 3.9124428387E-05 2.6522057857E-05 -8.0644843907E-05 +HYDROGEN 1. 8.2828542509E-07 -5.8772365818E-05 -4.6290547295E-05 +HYDROGEN 1. 9.8378401036E-05 -8.6497089097E-06 -1.5592412858E-04 +HYDROGEN 1. 4.9124751296E-05 2.6877492970E-05 1.8816591390E-06 +HYDROGEN 1. 1.2875453433E-06 -1.9569905206E-05 -2.2889599002E-05 +HYDROGEN 1. 1.7925931913E-05 -1.2855642425E-05 -2.0811417229E-06 +HYDROGEN 1. 4.1122100715E-05 4.8872131045E-05 -8.6169704897E-05 +HYDROGEN 1. -1.7716935984E-06 1.7246930932E-05 -1.0320284787E-05 +HYDROGEN 1. 3.9640825418E-05 2.2201451792E-06 -3.2612501628E-06 + $END +-------------------- DATA FROM NSERCH= 26 -------------------- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0821692730 -0.1988694164 0.3016680540 + CARBON 6.0 0.7874207528 2.0614616828 -0.6169420534 + CARBON 6.0 2.8155184550 0.9323249133 -0.0009280274 + CARBON 6.0 2.1634748378 2.0658483400 -0.4650690064 + CARBON 6.0 -3.6156973178 0.9214638523 -0.1146256906 + CARBON 6.0 0.6951144422 -0.2269575222 0.1487926946 + CARBON 6.0 0.0606912319 0.9266828512 -0.3091740031 + OXYGEN 8.0 0.6247011871 -2.4818062822 0.8950011613 + OXYGEN 8.0 -1.9447915101 1.1859284624 1.6058963550 + OXYGEN 8.0 -1.3061651868 -1.5395321239 0.3173943474 + CARBON 6.0 0.0320480267 -1.5006045711 0.4896150485 + CARBON 6.0 -2.2436214576 1.0370396860 0.4479455590 + OXYGEN 8.0 -1.3063325613 0.9874425525 -0.5497939501 + HYDROGEN 1.0 -1.6783985956 -2.3822550478 0.5680939991 + HYDROGEN 1.0 2.5676802923 -1.0847008072 0.6562529558 + HYDROGEN 1.0 0.2635908674 2.9237827015 -0.9747831300 + HYDROGEN 1.0 3.8800250923 0.9293015891 0.1218248756 + HYDROGEN 1.0 2.7206057524 2.9498967518 -0.7059316275 + HYDROGEN 1.0 -3.7126345013 -0.0299553197 -0.6192431584 + HYDROGEN 1.0 -4.3422855155 0.9987185744 0.6777365062 + HYDROGEN 1.0 -3.7818390282 1.7014632109 -0.8457188595 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:07:43 2014 + C9H8O4 +E(RHF)= -644.6757025479, E(NUC)= 786.5951899988, 7 ITERS + $VEC + 1 1-4.13893438E-07-9.44761739E-05 2.03635992E-04 1.85512202E-04-3.97617387E-05 + 1 2-3.80879345E-03 5.46808097E-04-9.92860131E-04 4.03298338E-04-6.70331535E-06 + 1 3-5.75678310E-05 5.38814138E-05 3.62177895E-05-6.90013046E-06 8.89279078E-04 + 1 4-1.23283736E-03-2.63698748E-04-4.31975398E-05-2.44734290E-05-2.00620169E-04 + 1 5 1.26482577E-05-3.14014091E-05 1.25189758E-05 2.02349008E-03-1.11965775E-03 + 1 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0.9205679920 -0.1139251220 + CARBON 6.0 0.6948500792 -0.2262159335 0.1483727055 + CARBON 6.0 0.0609929488 0.9278304400 -0.3094436540 + OXYGEN 8.0 0.6225620779 -2.4787575121 0.9013128110 + OXYGEN 8.0 -1.9444620523 1.1798351174 1.6071489256 + OXYGEN 8.0 -1.3062866331 -1.5395199427 0.3118617860 + CARBON 6.0 0.0310537749 -1.4991780395 0.4903984865 + CARBON 6.0 -2.2433242578 1.0362399107 0.4485345900 + OXYGEN 8.0 -1.3061156370 0.9901955355 -0.5493162198 + HYDROGEN 1.0 -1.6792295973 -2.3816273467 0.5635825077 + HYDROGEN 1.0 2.5667447717 -1.0852082233 0.6554903773 + HYDROGEN 1.0 0.2649827544 2.9248247861 -0.9747551395 + HYDROGEN 1.0 3.8805988776 0.9276358821 0.1199326636 + HYDROGEN 1.0 2.7220289238 2.9493325239 -0.7071453369 + HYDROGEN 1.0 -3.7129484265 -0.0326421523 -0.6151484113 + HYDROGEN 1.0 -4.3419015316 1.0003151323 0.6783303599 + HYDROGEN 1.0 -3.7814164274 1.6982141660 -0.8474638049 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:07:57 2014 + C9H8O4 +E(RHF)= -644.6757042599, 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HYDROGEN 1.0 -1.6797065215 -2.3810547423 0.5622948867 + HYDROGEN 1.0 2.5661418364 -1.0857596125 0.6547619634 + HYDROGEN 1.0 0.2652719566 2.9252790668 -0.9742009236 + HYDROGEN 1.0 3.8808951841 0.9271570410 0.1190238584 + HYDROGEN 1.0 2.7226837122 2.9492918331 -0.7068624306 + HYDROGEN 1.0 -3.7129958415 -0.0342967517 -0.6129704338 + HYDROGEN 1.0 -4.3416319943 1.0007770297 0.6787112277 + HYDROGEN 1.0 -3.7816865312 1.6962123300 -0.8484692015 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:08:11 2014 + C9H8O4 +E(RHF)= -644.6757051647, E(NUC)= 786.6670797186, 6 ITERS + $VEC + 1 1-4.09316373E-07-9.43428089E-05 2.03793869E-04 1.84729701E-04-4.08490446E-05 + 1 2-3.80677532E-03 5.45362927E-04-9.94077173E-04 3.98974768E-04-6.72008032E-06 + 1 3-5.77156581E-05 5.37704068E-05 3.61285806E-05-7.07448570E-06 8.91170652E-04 + 1 4-1.23190304E-03-2.62288061E-04-3.76206374E-05-2.44661167E-05-2.00568115E-04 + 1 5 1.26055571E-05-3.12192889E-05 1.29063248E-05 2.02326886E-03-1.11990446E-03 + 1 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HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 + HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 + HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 + HYDROGEN 1.0 3.8808280467 0.9276711253 0.1191337648 + HYDROGEN 1.0 2.7227093393 2.9494949027 -0.7058328786 + HYDROGEN 1.0 -3.7136243850 -0.0342819968 -0.6121474217 + HYDROGEN 1.0 -4.3416294530 1.0022086637 0.6787032895 + HYDROGEN 1.0 -3.7813016476 1.6959913650 -0.8491504267 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:08:31 2014 + C9H8O4 +E(RHF)= -644.6757056212, E(NUC)= 786.6632787963, 4 ITERS + $VEC + 1 1-3.89782338E-07-9.42014376E-05 2.03797495E-04 1.84600684E-04-4.10120800E-05 + 1 2-3.80656706E-03 5.45376492E-04-9.94295156E-04 3.98039773E-04-6.71317115E-06 + 1 3-5.76709443E-05 5.37830846E-05 3.61335639E-05-7.05499059E-06 8.90511740E-04 + 1 4-1.23217547E-03-2.62145477E-04-3.76118793E-05-2.44582195E-05-2.00526556E-04 + 1 5 1.26234086E-05-3.11835067E-05 1.29918681E-05 2.02307413E-03-1.11994846E-03 + 1 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-1.9828969963E-05 -4.3937385217E-06 +HYDROGEN 1. 9.4629884800E-06 4.7817448021E-07 -3.6960293739E-05 +HYDROGEN 1. -1.7390497266E-05 -2.1093770075E-05 -3.2950392585E-05 +HYDROGEN 1. -1.8312037239E-05 1.8216559539E-06 2.8916712951E-05 +HYDROGEN 1. 2.9411295570E-06 3.9045896279E-06 -2.1688100138E-05 +HYDROGEN 1. 4.0562708761E-06 -2.9511366064E-06 -3.6475630483E-06 +HYDROGEN 1. -1.2607036715E-06 -7.9873719350E-07 8.6494029587E-07 +HYDROGEN 1. 1.6231205571E-06 -1.8369943022E-05 4.1990136727E-06 +HYDROGEN 1. -1.2310703888E-05 8.1903539461E-06 1.0609246055E-05 + $END +----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH ----- +----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN ----- + COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0823683289 -0.1996482653 0.2986601830 + CARBON 6.0 0.7889845387 2.0625504870 -0.6172416069 + CARBON 6.0 2.8162723980 0.9309280517 -0.0032148320 + CARBON 6.0 2.1647406005 2.0657267939 -0.4658827739 + CARBON 6.0 -3.6154266221 0.9202915793 -0.1135776836 + CARBON 6.0 0.6947107853 -0.2260359452 0.1476335690 + CARBON 6.0 0.0612155200 0.9279289397 -0.3096860816 + OXYGEN 8.0 0.6216082723 -2.4771680298 0.9048601967 + OXYGEN 8.0 -1.9444295882 1.1771857674 1.6075906461 + OXYGEN 8.0 -1.3062574978 -1.5397408144 0.3092166616 + CARBON 6.0 0.0306510310 -1.4985233118 0.4909696014 + CARBON 6.0 -2.2432015307 1.0361310544 0.4486186678 + OXYGEN 8.0 -1.3059882215 0.9914818665 -0.5491617872 + HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 + HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 + HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 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+-1.833778716E-05-3.498617819E-06-1.988899973E-05-4.440373850E-06 9.466525682E-06 + 4.771395230E-07-3.695354151E-05-1.738888652E-05-2.108843582E-05-3.294439455E-05 +-1.831501032E-05 1.818875469E-06 2.890919934E-05 2.940235112E-06 3.910231231E-06 +-2.168709869E-05 4.053069017E-06-2.949595076E-06-3.653370802E-06-1.259687490E-06 +-8.061638973E-07 8.632901478E-07 1.621714333E-06-1.837445917E-05 4.193847974E-06 +-1.231200160E-05 8.182130030E-06 1.060243649E-05 +-5.957362624E-01 1.546013432E+00-2.626833935E+00 + $END diff --git a/kml-gamess-us/hf/aspirin.inp b/kml-gamess-us/hf/aspirin.inp new file mode 100644 index 0000000..4ff593b --- /dev/null +++ b/kml-gamess-us/hf/aspirin.inp @@ -0,0 +1,32 @@ + $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + $basis gbasis=n31 ngauss=6 $end + $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 RUNTYP=optimize nzvar=240 $END + $statpt nstep=500 $end + $GUESS GUESS=HUCKEL $END + $zmat auto=.t. dlc=.t. $end + $DATA + C9H8O4 + C1 + CARBON 6.0 2.056390000 -0.165430000 0.397270000 + CARBON 6.0 0.688900000 2.028540000 -0.648160000 + CARBON 6.0 2.740710000 1.023270000 0.125330000 + CARBON 6.0 2.057340000 2.117820000 -0.400160000 + CARBON 6.0 -3.593960000 1.032090000 0.045890000 + CARBON 6.0 0.677380000 -0.275070000 0.150970000 + CARBON 6.0 0.002740000 0.842340000 -0.358870000 + OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 + OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 + OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 + CARBON 6.0 0.052780000 -1.588810000 0.449580000 + CARBON 6.0 -2.151990000 1.128410000 0.445130000 + OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 + HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 + HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 + HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 + HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 + HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 + HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 + HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 + HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + $END diff --git a/kml-gamess-us/hf/aspirin.out b/kml-gamess-us/hf/aspirin.out new file mode 100644 index 0000000..e14fbd8 --- /dev/null +++ b/kml-gamess-us/hf/aspirin.out @@ -0,0 +1,20560 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host fwnc7111 +under operating system Linux at Sat Jan 4 15:00:41 CET 2014 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/mapper/vg1-home 309637120 299538472 6954008 98% /home +GAMESS temporary binary files will be written to /home/kml +GAMESS supplementary output files will be written to /home/kml/tmp/qmspeedtest/kml-gamess-us/hf +Copying input file aspirin.inp to your run's scratch directory... +cp aspirin.inp /home/kml/aspirin.F05 +unset echo +/usr/local/src/gamess-2012.05.01.r1/ddikick.x /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin -ddi 1 1 fwnc7111 -scr /home/kml + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin + + ****************************************************** + * GAMESS VERSION = 1 MAY 2012 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT LINUX VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, + ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, + MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, + NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, + SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, + JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, + TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: + ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + + EXECUTION OF GAMESS BEGUN Sat Jan 4 15:00:41 2014 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $SYSTEM TIMLIM=60000.0 MWORDS=90 $END + INPUT CARD> $basis gbasis=n31 ngauss=6 $end + INPUT CARD> $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. ETHRSH=5 $END + INPUT CARD> $contrl SCFTYP=RHF MAXIT=200 ICHARG=0 MULT=1 RUNTYP=optimize nzvar=240 $END + INPUT CARD> $statpt nstep=500 $end + INPUT CARD> $GUESS GUESS=HUCKEL $END + INPUT CARD> $zmat auto=.t. dlc=.t. $end + INPUT CARD> $DATA + INPUT CARD> C9H8O4 + INPUT CARD> C1 + INPUT CARD> CARBON 6.0 2.056390000 -0.165430000 0.397270000 + INPUT CARD> CARBON 6.0 0.688900000 2.028540000 -0.648160000 + INPUT CARD> CARBON 6.0 2.740710000 1.023270000 0.125330000 + INPUT CARD> CARBON 6.0 2.057340000 2.117820000 -0.400160000 + INPUT CARD> CARBON 6.0 -3.593960000 1.032090000 0.045890000 + INPUT CARD> CARBON 6.0 0.677380000 -0.275070000 0.150970000 + INPUT CARD> CARBON 6.0 0.002740000 0.842340000 -0.358870000 + INPUT CARD> OXYGEN 8.0 0.632930000 -2.545260000 0.933600000 + INPUT CARD> OXYGEN 8.0 -1.764520000 1.432520000 1.565710000 + INPUT CARD> OXYGEN 8.0 -1.248940000 -1.684110000 0.129750000 + INPUT CARD> CARBON 6.0 0.052780000 -1.588810000 0.449580000 + INPUT CARD> CARBON 6.0 -2.151990000 1.128410000 0.445130000 + INPUT CARD> OXYGEN 8.0 -1.361670000 0.828320000 -0.658250000 + INPUT CARD> HYDROGEN 1.0 -1.476520000 -2.601110000 0.392320000 + INPUT CARD> HYDROGEN 1.0 2.609480000 -1.011730000 0.802840000 + INPUT CARD> HYDROGEN 1.0 0.157080000 2.882660000 -1.058230000 + INPUT CARD> HYDROGEN 1.0 3.807770000 1.091260000 0.323640000 + INPUT CARD> HYDROGEN 1.0 2.590440000 3.040810000 -0.614050000 + INPUT CARD> HYDROGEN 1.0 -3.816400000 0.020490000 -0.302870000 + INPUT CARD> HYDROGEN 1.0 -4.224800000 1.245910000 0.914400000 + INPUT CARD> HYDROGEN 1.0 -3.812960000 1.765760000 -0.733320000 + INPUT CARD> $END + 90000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=N31 IGAUSS= 6 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + C9H8O4 + + THE POINT GROUP OF THE MOLECULE IS C1 + THE ORDER OF THE PRINCIPAL AXIS IS 0 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + CARBON 6.0 3.8860136239 -0.3126173701 0.7507314431 + CARBON 6.0 1.3018322329 3.8333847551 -1.2248447962 + CARBON 6.0 5.1791909118 1.9336999115 0.2368393580 + CARBON 6.0 3.8878088636 4.0020994913 -0.7561927512 + CARBON 6.0 -6.7915996108 1.9503672947 0.0867195256 + CARBON 6.0 1.2800625896 -0.5198069274 0.2852919324 + CARBON 6.0 0.0051778492 1.5917917885 -0.6781659652 + OXYGEN 8.0 1.1960642694 -4.8098439675 1.7642481821 + OXYGEN 8.0 -3.3344592999 2.7070702719 2.9587628762 + OXYGEN 8.0 -2.3601543751 -3.1825064332 0.2451919469 + CARBON 6.0 0.0997397376 -3.0024155466 0.8495830096 + CARBON 6.0 -4.0666714283 2.1323857018 0.8411737289 + OXYGEN 8.0 -2.5731831857 1.5652978301 -1.2439121314 + HYDROGEN 1.0 -2.7902182154 -4.9153851639 0.7413772995 + HYDROGEN 1.0 4.9312021704 -1.9118924736 1.5171476120 + HYDROGEN 1.0 0.2968381582 5.4474375158 -1.9997647320 + HYDROGEN 1.0 7.1956419243 2.0621823814 0.6115909187 + HYDROGEN 1.0 4.8952217876 5.7462976807 -1.1603862428 + HYDROGEN 1.0 -7.2119502595 0.0387204855 -0.5723413099 + HYDROGEN 1.0 -7.9837143529 2.3544285054 1.7279654432 + HYDROGEN 1.0 -7.2054496021 3.3368025601 -1.3857738613 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7886300 * 1.3983036 * 2.4184967 * 5.7865341 + 2 CARB 2.7886300 * 0.0000000 2.4122145 * 1.3935935 * 4.4516859 + 3 CARB 1.3983036 * 2.4122145 * 0.0000000 1.3932602 * 6.3351742 + 4 CARB 2.4184967 * 1.3935935 * 1.3932602 * 0.0000000 5.7719115 + 5 CARB 5.7865341 4.4516859 6.3351742 5.7719115 0.0000000 + 6 CARB 1.4051168 * 2.4383110 * 2.4379653 * 2.8167280 * 4.4681153 + 7 CARB 2.4093207 * 1.4005623 * 2.7863354 * 2.4186639 * 3.6243740 + 8 OXYG 2.8244431 * 4.8399115 4.2226110 5.0549159 5.6082137 + 9 OXYG 4.3032603 3.3579354 4.7475549 4.3521138 2.4118557 * + 10 OXYG 3.6473500 4.2595936 4.8215385 5.0662574 3.5894141 + 11 CARB 2.4582921 * 3.8333931 3.7620563 4.2987702 4.5089683 + 12 CARB 4.4030415 3.1742988 4.9042675 4.4058945 1.4993157 * + 13 OXYG 3.7127881 2.3760192 * 4.1810913 3.6632022 2.3495646 * + 14 HYDR 4.2911554 5.2158702 5.5670857 5.9484865 4.2194441 + 15 HYDR 1.0893206 * 3.8777919 2.1488290 * 3.3979627 6.5751685 + 16 HYDR 3.8751402 1.0865132 * 3.3960697 2.1515168 * 4.3259671 + 17 HYDR 2.1568549 * 3.3985643 1.0874588 * 2.1544644 * 7.4071758 + 18 HYDR 3.4041082 2.1544624 * 2.1540036 * 1.0871316 * 6.5358458 + 19 HYDR 5.9172988 4.9446151 6.6471509 6.2377143 1.0929079 * + 20 HYDR 6.4585333 5.2152230 7.0135961 6.4771582 1.0945263 * + 21 HYDR 6.2814806 4.5103269 6.6512526 5.8902771 1.0924289 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.4051168 * 2.4093207 * 2.8244431 * 4.3032603 3.6473500 + 2 CARB 2.4383110 * 1.4005623 * 4.8399115 3.3579354 4.2595936 + 3 CARB 2.4379653 * 2.7863354 * 4.2226110 4.7475549 4.8215385 + 4 CARB 2.8167280 * 2.4186639 * 5.0549159 4.3521138 5.0662574 + 5 CARB 4.4681153 3.6243740 5.6082137 2.4118557 * 3.5894141 + 6 CARB 0.0000000 1.4013140 * 2.4017178 * 3.2985191 2.3867452 * + 7 CARB 1.4013140 * 0.0000000 3.6801429 2.6787177 * 2.8615384 * + 8 OXYG 2.4017178 * 3.6801429 0.0000000 4.6872234 2.2201777 * + 9 OXYG 3.2985191 2.6787177 * 4.6872234 0.0000000 3.4700413 + 10 OXYG 2.3867452 * 2.8615384 * 2.2201777 * 3.4700413 0.0000000 + 11 CARB 1.4849936 * 2.5625350 * 1.2188708 * 3.6982104 1.3438185 * + 12 CARB 3.1720058 2.3175663 * 4.6357560 1.2240570 * 2.9707293 * + 13 OXYG 2.4556122 * 1.3969394 * 4.2300659 2.3395179 * 2.6355183 * + 14 HYDR 3.1793076 3.8222826 2.1785047 * 4.2106958 0.9806246 * + 15 HYDR 2.1680897 * 3.4032689 2.5051073 * 5.0683533 3.9739841 + 16 HYDR 3.4211307 2.1623670 * 5.8013908 3.5609709 4.9237767 + 17 HYDR 3.4199436 3.8737623 4.8657926 5.7192318 5.7715326 + 18 HYDR 3.9038589 3.4050813 6.1181079 5.1287062 6.1334286 + 19 HYDR 4.5262993 3.9069686 5.2828466 3.1137809 3.1120206 + 20 HYDR 5.1891786 4.4335290 6.1620516 2.5518632 * 4.2492865 + 21 HYDR 5.0109988 3.9436638 6.4132249 3.0972075 4.3841409 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4582921 * 4.4030415 3.7127881 4.2911554 1.0893206 * + 2 CARB 3.8333931 3.1742988 2.3760192 * 5.2158702 3.8777919 + 3 CARB 3.7620563 4.9042675 4.1810913 5.5670857 2.1488290 * + 4 CARB 4.2987702 4.4058945 3.6632022 5.9484865 3.3979627 + 5 CARB 4.5089683 1.4993157 * 2.3495646 * 4.2194441 6.5751685 + 6 CARB 1.4849936 * 3.1720058 2.4556122 * 3.1793076 2.1680897 * + 7 CARB 2.5625350 * 2.3175663 * 1.3969394 * 3.8222826 3.4032689 + 8 OXYG 1.2188708 * 4.6357560 4.2300659 2.1785047 * 2.5051073 * + 9 OXYG 3.6982104 1.2240570 * 2.3395179 * 4.2106958 5.0683533 + 10 OXYG 1.3438185 * 2.9707293 * 2.6355183 * 0.9806246 * 3.9739841 + 11 CARB 0.0000000 3.4991878 3.0117227 1.8348811 * 2.6447172 * + 12 CARB 3.4991878 0.0000000 1.3900026 * 3.7905630 5.2325665 + 13 OXYG 3.0117227 1.3900026 * 0.0000000 3.5885760 4.6141738 + 14 HYDR 1.8348811 * 3.7905630 3.5885760 0.0000000 4.4034136 + 15 HYDR 2.6447172 * 5.2325665 4.6141738 4.4034136 0.0000000 + 16 HYDR 4.7200014 3.2663877 2.5859038 * 5.9029211 4.9642845 + 17 HYDR 4.6150391 5.9611139 5.2684301 6.4468623 2.4674072 * + 18 HYDR 5.3855741 5.2220473 4.5294855 7.0273897 4.2931364 + 19 HYDR 4.2575323 2.1347720 * 2.6085597 * 3.5820545 6.6015155 + 20 HYDR 5.1526096 2.1285117 * 3.2931934 4.7565926 7.1983864 + 21 HYDR 5.2532217 2.1339589 * 2.6255003 * 5.0789340 7.1639356 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8751402 2.1568549 * 3.4041082 5.9172988 6.4585333 + 2 CARB 1.0865132 * 3.3985643 2.1544624 * 4.9446151 5.2152230 + 3 CARB 3.3960697 1.0874588 * 2.1540036 * 6.6471509 7.0135961 + 4 CARB 2.1515168 * 2.1544644 * 1.0871316 * 6.2377143 6.4771582 + 5 CARB 4.3259671 7.4071758 6.5358458 1.0929079 * 1.0945263 * + 6 CARB 3.4211307 3.4199436 3.9038589 4.5262993 5.1891786 + 7 CARB 2.1623670 * 3.8737623 3.4050813 3.9069686 4.4335290 + 8 OXYG 5.8013908 4.8657926 6.1181079 5.2828466 6.1620516 + 9 OXYG 3.5609709 5.7192318 5.1287062 3.1137809 2.5518632 * + 10 OXYG 4.9237767 5.7715326 6.1334286 3.1120206 4.2492865 + 11 CARB 4.7200014 4.6150391 5.3855741 4.2575323 5.1526096 + 12 CARB 3.2663877 5.9611139 5.2220473 2.1347720 * 2.1285117 * + 13 OXYG 2.5859038 * 5.2684301 4.5294855 2.6085597 * 3.2931934 + 14 HYDR 5.9029211 6.4468623 7.0273897 3.5820545 4.7565926 + 15 HYDR 4.9642845 2.4674072 * 4.2931364 6.6015155 7.1983864 + 16 HYDR 0.0000000 4.2949058 2.4786182 * 4.9549096 5.0765236 + 17 HYDR 4.2949058 0.0000000 2.4823175 * 7.7244438 8.0557492 + 18 HYDR 2.4786182 * 2.4823175 * 0.0000000 7.0899058 7.2114715 + 19 HYDR 4.9549096 7.7244438 7.0899058 0.0000000 1.7748777 * + 20 HYDR 5.0765236 8.0557492 7.2114715 1.7748777 * 0.0000000 + 21 HYDR 4.1369372 7.7231885 6.5301998 1.7975724 * 1.7761862 * + + 21 HYDR + + 1 CARB 6.2814806 + 2 CARB 4.5103269 + 3 CARB 6.6512526 + 4 CARB 5.8902771 + 5 CARB 1.0924289 * + 6 CARB 5.0109988 + 7 CARB 3.9436638 + 8 OXYG 6.4132249 + 9 OXYG 3.0972075 + 10 OXYG 4.3841409 + 11 CARB 5.2532217 + 12 CARB 2.1339589 * + 13 OXYG 2.6255003 * + 14 HYDR 5.0789340 + 15 HYDR 7.1639356 + 16 HYDR 4.1369372 + 17 HYDR 7.7231885 + 18 HYDR 6.5301998 + 19 HYDR 1.7975724 * + 20 HYDR 1.7761862 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + CARBON + + 1 S 1 3047.5248800 0.001834737132 + 1 S 2 457.3695180 0.014037322813 + 1 S 3 103.9486850 0.068842622264 + 1 S 4 29.2101553 0.232184443216 + 1 S 5 9.2866630 0.467941348435 + 1 S 6 3.1639270 0.362311985337 + + 2 L 7 7.8682723 -0.119332419775 0.068999066591 + 2 L 8 1.8812885 -0.160854151696 0.316423960957 + 2 L 9 0.5442493 1.143456437840 0.744308290898 + + 3 L 10 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 4 S 11 3047.5248800 0.001834737132 + 4 S 12 457.3695180 0.014037322813 + 4 S 13 103.9486850 0.068842622264 + 4 S 14 29.2101553 0.232184443216 + 4 S 15 9.2866630 0.467941348435 + 4 S 16 3.1639270 0.362311985337 + + 5 L 17 7.8682723 -0.119332419775 0.068999066591 + 5 L 18 1.8812885 -0.160854151696 0.316423960957 + 5 L 19 0.5442493 1.143456437840 0.744308290898 + + 6 L 20 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 7 S 21 3047.5248800 0.001834737132 + 7 S 22 457.3695180 0.014037322813 + 7 S 23 103.9486850 0.068842622264 + 7 S 24 29.2101553 0.232184443216 + 7 S 25 9.2866630 0.467941348435 + 7 S 26 3.1639270 0.362311985337 + + 8 L 27 7.8682723 -0.119332419775 0.068999066591 + 8 L 28 1.8812885 -0.160854151696 0.316423960957 + 8 L 29 0.5442493 1.143456437840 0.744308290898 + + 9 L 30 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 10 S 31 3047.5248800 0.001834737132 + 10 S 32 457.3695180 0.014037322813 + 10 S 33 103.9486850 0.068842622264 + 10 S 34 29.2101553 0.232184443216 + 10 S 35 9.2866630 0.467941348435 + 10 S 36 3.1639270 0.362311985337 + + 11 L 37 7.8682723 -0.119332419775 0.068999066591 + 11 L 38 1.8812885 -0.160854151696 0.316423960957 + 11 L 39 0.5442493 1.143456437840 0.744308290898 + + 12 L 40 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 13 S 41 3047.5248800 0.001834737132 + 13 S 42 457.3695180 0.014037322813 + 13 S 43 103.9486850 0.068842622264 + 13 S 44 29.2101553 0.232184443216 + 13 S 45 9.2866630 0.467941348435 + 13 S 46 3.1639270 0.362311985337 + + 14 L 47 7.8682723 -0.119332419775 0.068999066591 + 14 L 48 1.8812885 -0.160854151696 0.316423960957 + 14 L 49 0.5442493 1.143456437840 0.744308290898 + + 15 L 50 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 16 S 51 3047.5248800 0.001834737132 + 16 S 52 457.3695180 0.014037322813 + 16 S 53 103.9486850 0.068842622264 + 16 S 54 29.2101553 0.232184443216 + 16 S 55 9.2866630 0.467941348435 + 16 S 56 3.1639270 0.362311985337 + + 17 L 57 7.8682723 -0.119332419775 0.068999066591 + 17 L 58 1.8812885 -0.160854151696 0.316423960957 + 17 L 59 0.5442493 1.143456437840 0.744308290898 + + 18 L 60 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 19 S 61 3047.5248800 0.001834737132 + 19 S 62 457.3695180 0.014037322813 + 19 S 63 103.9486850 0.068842622264 + 19 S 64 29.2101553 0.232184443216 + 19 S 65 9.2866630 0.467941348435 + 19 S 66 3.1639270 0.362311985337 + + 20 L 67 7.8682723 -0.119332419775 0.068999066591 + 20 L 68 1.8812885 -0.160854151696 0.316423960957 + 20 L 69 0.5442493 1.143456437840 0.744308290898 + + 21 L 70 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 22 S 71 5484.6716600 0.001831074430 + 22 S 72 825.2349460 0.013950172200 + 22 S 73 188.0469580 0.068445078098 + 22 S 74 52.9645000 0.232714335992 + 22 S 75 16.8975704 0.470192897984 + 22 S 76 5.7996353 0.358520852987 + + 23 L 77 15.5396162 -0.110777549525 0.070874268231 + 23 L 78 3.5999336 -0.148026262701 0.339752839147 + 23 L 79 1.0137618 1.130767015354 0.727158577316 + + 24 L 80 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 25 S 81 5484.6716600 0.001831074430 + 25 S 82 825.2349460 0.013950172200 + 25 S 83 188.0469580 0.068445078098 + 25 S 84 52.9645000 0.232714335992 + 25 S 85 16.8975704 0.470192897984 + 25 S 86 5.7996353 0.358520852987 + + 26 L 87 15.5396162 -0.110777549525 0.070874268231 + 26 L 88 3.5999336 -0.148026262701 0.339752839147 + 26 L 89 1.0137618 1.130767015354 0.727158577316 + + 27 L 90 0.2700058 1.000000000000 1.000000000000 + + OXYGEN + + 28 S 91 5484.6716600 0.001831074430 + 28 S 92 825.2349460 0.013950172200 + 28 S 93 188.0469580 0.068445078098 + 28 S 94 52.9645000 0.232714335992 + 28 S 95 16.8975704 0.470192897984 + 28 S 96 5.7996353 0.358520852987 + + 29 L 97 15.5396162 -0.110777549525 0.070874268231 + 29 L 98 3.5999336 -0.148026262701 0.339752839147 + 29 L 99 1.0137618 1.130767015354 0.727158577316 + + 30 L 100 0.2700058 1.000000000000 1.000000000000 + + CARBON + + 31 S 101 3047.5248800 0.001834737132 + 31 S 102 457.3695180 0.014037322813 + 31 S 103 103.9486850 0.068842622264 + 31 S 104 29.2101553 0.232184443216 + 31 S 105 9.2866630 0.467941348435 + 31 S 106 3.1639270 0.362311985337 + + 32 L 107 7.8682723 -0.119332419775 0.068999066591 + 32 L 108 1.8812885 -0.160854151696 0.316423960957 + 32 L 109 0.5442493 1.143456437840 0.744308290898 + + 33 L 110 0.1687145 1.000000000000 1.000000000000 + + CARBON + + 34 S 111 3047.5248800 0.001834737132 + 34 S 112 457.3695180 0.014037322813 + 34 S 113 103.9486850 0.068842622264 + 34 S 114 29.2101553 0.232184443216 + 34 S 115 9.2866630 0.467941348435 + 34 S 116 3.1639270 0.362311985337 + + 35 L 117 7.8682723 -0.119332419775 0.068999066591 + 35 L 118 1.8812885 -0.160854151696 0.316423960957 + 35 L 119 0.5442493 1.143456437840 0.744308290898 + + 36 L 120 0.1687145 1.000000000000 1.000000000000 + + OXYGEN + + 37 S 121 5484.6716600 0.001831074430 + 37 S 122 825.2349460 0.013950172200 + 37 S 123 188.0469580 0.068445078098 + 37 S 124 52.9645000 0.232714335992 + 37 S 125 16.8975704 0.470192897984 + 37 S 126 5.7996353 0.358520852987 + + 38 L 127 15.5396162 -0.110777549525 0.070874268231 + 38 L 128 3.5999336 -0.148026262701 0.339752839147 + 38 L 129 1.0137618 1.130767015354 0.727158577316 + + 39 L 130 0.2700058 1.000000000000 1.000000000000 + + HYDROGEN + + 40 S 131 18.7311370 0.033494604338 + 40 S 132 2.8253944 0.234726953484 + 40 S 133 0.6401217 0.813757326146 + + 41 S 134 0.1612778 1.000000000000 + + HYDROGEN + + 42 S 135 18.7311370 0.033494604338 + 42 S 136 2.8253944 0.234726953484 + 42 S 137 0.6401217 0.813757326146 + + 43 S 138 0.1612778 1.000000000000 + + HYDROGEN + + 44 S 139 18.7311370 0.033494604338 + 44 S 140 2.8253944 0.234726953484 + 44 S 141 0.6401217 0.813757326146 + + 45 S 142 0.1612778 1.000000000000 + + HYDROGEN + + 46 S 143 18.7311370 0.033494604338 + 46 S 144 2.8253944 0.234726953484 + 46 S 145 0.6401217 0.813757326146 + + 47 S 146 0.1612778 1.000000000000 + + HYDROGEN + + 48 S 147 18.7311370 0.033494604338 + 48 S 148 2.8253944 0.234726953484 + 48 S 149 0.6401217 0.813757326146 + + 49 S 150 0.1612778 1.000000000000 + + HYDROGEN + + 50 S 151 18.7311370 0.033494604338 + 50 S 152 2.8253944 0.234726953484 + 50 S 153 0.6401217 0.813757326146 + + 51 S 154 0.1612778 1.000000000000 + + HYDROGEN + + 52 S 155 18.7311370 0.033494604338 + 52 S 156 2.8253944 0.234726953484 + 52 S 157 0.6401217 0.813757326146 + + 53 S 158 0.1612778 1.000000000000 + + HYDROGEN + + 54 S 159 18.7311370 0.033494604338 + 54 S 160 2.8253944 0.234726953484 + 54 S 161 0.6401217 0.813757326146 + + 55 S 162 0.1612778 1.000000000000 + + TOTAL NUMBER OF BASIS SET SHELLS = 55 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 133 + NUMBER OF ELECTRONS = 94 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 47 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 47 + TOTAL NUMBER OF ATOMS = 21 + THE NUCLEAR REPULSION ENERGY IS 782.6612221314 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=NONE TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 240 COORD =UNIQUE + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 7 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 90000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 90000000 WORDS. + TIMLIM= 60000.00 MINUTES, OR 41.7 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DAMPING IN EFFECT + LEVEL SHIFTING IN EFFECT + SOSCF IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 133 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = T AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + + ----------------------------------------------- + STATISTICS ON AUTOMATIC COORDINATE GENERATION + ----------------------------------------------- + NUMBER OF USER SPECIFIED BONDS 0 + NUMBER OF BONDS 21 + NUMBER OF ANGLES 32 + NUMBER OF TORSIONS 40 + NUMBER OF EXTRA COORD. 0 + NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 + NUMBER OF CONSTRAINED COORD. 0 + + TOTAL NUMBER OF PRIMITIVES 93 + ----------------------------------------------- + + --- ENCODED Z MATRIX --- + COORD TYPE I J K L M N + 1 1 1 15 + 2 1 1 6 + 3 1 1 3 + 4 1 2 7 + 5 1 2 4 + 6 1 2 16 + 7 1 3 4 + 8 1 3 17 + 9 1 4 18 + 10 1 5 20 + 11 1 5 12 + 12 1 5 21 + 13 1 5 19 + 14 1 6 11 + 15 1 6 7 + 16 1 7 13 + 17 1 8 11 + 18 1 9 12 + 19 1 10 14 + 20 1 10 11 + 21 1 12 13 + 22 2 1 3 17 + 23 2 1 3 4 + 24 2 1 6 11 + 25 2 1 6 7 + 26 2 2 7 13 + 27 2 2 4 3 + 28 2 2 7 6 + 29 2 2 4 18 + 30 2 3 1 6 + 31 2 3 1 15 + 32 2 3 4 18 + 33 2 4 3 17 + 34 2 4 2 16 + 35 2 4 2 7 + 36 2 5 12 13 + 37 2 5 12 9 + 38 2 6 11 8 + 39 2 6 7 13 + 40 2 6 1 15 + 41 2 6 11 10 + 42 2 7 13 12 + 43 2 7 6 11 + 44 2 7 2 16 + 45 2 8 11 10 + 46 2 9 12 13 + 47 2 11 10 14 + 48 2 12 5 19 + 49 2 12 5 21 + 50 2 12 5 20 + 51 2 19 5 21 + 52 2 19 5 20 + 53 2 20 5 21 + 54 3 1 6 7 13 + 55 3 1 3 4 18 + 56 3 1 6 7 2 + 57 3 1 3 4 2 + 58 3 1 6 11 10 + 59 3 1 6 11 8 + 60 3 2 7 6 11 + 61 3 2 4 3 17 + 62 3 2 7 13 12 + 63 3 3 1 6 7 + 64 3 3 4 2 16 + 65 3 3 4 2 7 + 66 3 3 1 6 11 + 67 3 4 2 7 13 + 68 3 4 3 1 15 + 69 3 4 2 7 6 + 70 3 4 3 1 6 + 71 3 5 12 13 7 + 72 3 6 11 10 14 + 73 3 6 7 13 12 + 74 3 6 7 2 16 + 75 3 6 1 3 17 + 76 3 7 6 11 10 + 77 3 7 6 11 8 + 78 3 7 2 4 18 + 79 3 7 6 1 15 + 80 3 7 13 12 9 + 81 3 8 11 10 14 + 82 3 9 12 5 19 + 83 3 9 12 5 21 + 84 3 9 12 5 20 + 85 3 11 6 1 15 + 86 3 11 6 7 13 + 87 3 13 12 5 19 + 88 3 13 12 5 21 + 89 3 13 12 5 20 + 90 3 13 7 2 16 + 91 3 15 1 3 17 + 92 3 16 2 4 18 + 93 3 17 3 4 18 + + INDEP./SYM. INTERNAL COORDINATES + -------------------------------- + CRD 1= 0.1960 ( 15) -0.3007 ( 24) -0.4223 ( 26) -0.1242 ( 38) 0.4903 ( 39) + 0.1966 ( 41) 0.1629 ( 42) 0.3805 ( 43) 0.1251 ( 62) -0.2707 ( 71) + 0.1414 ( 73) -0.1593 ( 80) + CRD 2= -0.3044 ( 36) 0.7977 ( 42) 0.2132 ( 46) -0.1865 ( 54) -0.1516 ( 62) + 0.1707 ( 67) -0.1774 ( 86) 0.1203 ( 90) + CRD 3= -0.1175 ( 3) 0.1672 ( 4) 0.1374 ( 5) 0.1192 ( 11) 0.1077 ( 15) + 0.1849 ( 16) 0.1303 ( 21) -0.3676 ( 24) 0.3228 ( 26) -0.1471 ( 28) + 0.1907 ( 36) -0.1161 ( 37) -0.1551 ( 38) -0.1761 ( 39) 0.2107 ( 41) + 0.2749 ( 43) 0.1375 ( 49) 0.1490 ( 62) 0.3442 ( 71) 0.1639 ( 73) + 0.2825 ( 80) + CRD 4= -0.1400 ( 4) 0.1763 ( 24) -0.1298 ( 26) -0.1760 ( 36) -0.1124 ( 41) + -0.1238 ( 43) 0.1077 ( 46) -0.1041 ( 48) 0.1019 ( 58) 0.1157 ( 60) + 0.5007 ( 62) 0.2150 ( 71) 0.5172 ( 73) 0.3044 ( 80) 0.1045 ( 87) + 0.1351 ( 88) + CRD 5= 0.1666 ( 2) 0.2523 ( 11) -0.1112 ( 14) 0.3550 ( 16) 0.2519 ( 21) + 0.1708 ( 24) -0.1488 ( 28) 0.3924 ( 36) -0.2407 ( 37) 0.1535 ( 38) + 0.1637 ( 39) -0.2769 ( 41) 0.1860 ( 42) -0.2705 ( 43) 0.1227 ( 45) + -0.1521 ( 46) 0.1500 ( 48) -0.1199 ( 71) + CRD 6= -0.2756 ( 2) -0.1765 ( 3) -0.1457 ( 4) -0.4308 ( 14) -0.1607 ( 15) + -0.1198 ( 19) -0.1458 ( 20) -0.2149 ( 24) 0.2081 ( 25) 0.1238 ( 31) + -0.1786 ( 36) -0.1837 ( 41) 0.2254 ( 45) 0.1501 ( 46) -0.1172 ( 49) + 0.1050 ( 54) 0.1079 ( 56) 0.2052 ( 58) 0.1711 ( 60) -0.1542 ( 66) + -0.1017 ( 71) -0.1737 ( 72) 0.1447 ( 76) 0.1682 ( 86) + CRD 7= 0.1535 ( 2) 0.1220 ( 3) 0.1727 ( 4) 0.3207 ( 14) 0.1225 ( 20) + 0.2010 ( 21) 0.1291 ( 24) -0.1524 ( 25) -0.1154 ( 36) 0.1534 ( 41) + -0.1723 ( 45) 0.1644 ( 46) 0.1482 ( 54) 0.1564 ( 56) 0.2814 ( 58) + 0.2307 ( 60) -0.1547 ( 62) -0.1453 ( 63) -0.2135 ( 66) -0.2338 ( 72) + -0.1472 ( 73) 0.2072 ( 76) -0.1373 ( 85) 0.2225 ( 86) + CRD 8= 0.2226 ( 4) 0.1170 ( 5) -0.2459 ( 15) 0.1945 ( 26) 0.1051 ( 29) + -0.1817 ( 39) 0.1370 ( 41) 0.3654 ( 48) -0.3987 ( 49) 0.1510 ( 62) + -0.3117 ( 71) 0.1387 ( 73) 0.2255 ( 87) 0.2325 ( 88) 0.3376 ( 89) + CRD 9= 0.1461 ( 4) 0.1171 ( 15) 0.1861 ( 17) 0.3353 ( 20) -0.1084 ( 24) + -0.1674 ( 38) -0.2558 ( 41) 0.1621 ( 43) 0.4232 ( 45) 0.6523 ( 47) + CRD 10= 0.4394 ( 11) 0.1081 ( 18) -0.1364 ( 36) 0.4697 ( 37) -0.1237 ( 42) + -0.3334 ( 46) 0.5480 ( 50) -0.1865 ( 52) -0.1873 ( 53) + CRD 11= 0.2341 ( 2) -0.2693 ( 4) -0.1378 ( 6) 0.1680 ( 8) -0.1281 ( 14) + -0.2790 ( 15) -0.1987 ( 17) 0.1293 ( 19) 0.2786 ( 20) 0.1337 ( 22) + -0.2162 ( 23) 0.1490 ( 35) -0.4424 ( 38) 0.3327 ( 41) -0.1111 ( 43) + -0.2381 ( 44) 0.1098 ( 45) 0.1882 ( 47) + CRD 12= 0.1603 ( 3) 0.1847 ( 7) 0.1531 ( 11) -0.2980 ( 21) 0.1319 ( 31) + 0.1331 ( 32) 0.1009 ( 36) 0.1202 ( 37) -0.1533 ( 40) -0.2212 ( 46) + 0.2159 ( 48) 0.1126 ( 49) -0.1959 ( 50) -0.1358 ( 51) -0.1660 ( 54) + 0.2865 ( 58) 0.1335 ( 59) -0.1796 ( 66) 0.2456 ( 67) 0.1743 ( 69) + 0.1552 ( 70) -0.2092 ( 72) 0.1768 ( 75) 0.1716 ( 76) -0.1464 ( 78) + 0.1502 ( 90) + CRD 13= 0.1264 ( 2) -0.2931 ( 3) -0.2145 ( 5) -0.4588 ( 7) -0.1503 ( 8) + -0.2303 ( 9) -0.1719 ( 21) 0.1120 ( 22) 0.1538 ( 27) -0.2188 ( 31) + -0.2340 ( 32) -0.1676 ( 33) -0.1320 ( 34) -0.1021 ( 38) 0.2818 ( 40) + 0.1719 ( 44) -0.1215 ( 50) 0.1393 ( 58) 0.1134 ( 67) + CRD 14= -0.3214 ( 3) 0.4205 ( 5) 0.1066 ( 6) -0.3051 ( 22) -0.1082 ( 27) + 0.2985 ( 29) 0.1125 ( 30) -0.3194 ( 31) -0.1903 ( 32) 0.2365 ( 33) + 0.3420 ( 34) 0.2069 ( 40) -0.2728 ( 44) + CRD 15= 0.2470 ( 1) 0.2026 ( 2) -0.1185 ( 3) 0.2131 ( 6) 0.3860 ( 7) + 0.2407 ( 15) -0.2505 ( 22) 0.1292 ( 25) 0.1696 ( 27) -0.3231 ( 29) + -0.2081 ( 30) 0.1534 ( 32) 0.2062 ( 33) -0.1888 ( 35) -0.1237 ( 38) + 0.2903 ( 40) 0.1388 ( 41) 0.2166 ( 44) 0.1323 ( 48) -0.1570 ( 49) + CRD 16= 0.2402 ( 1) 0.1122 ( 2) 0.2465 ( 3) 0.2795 ( 5) 0.2353 ( 6) + 0.1935 ( 15) 0.2765 ( 22) 0.1396 ( 25) 0.1570 ( 27) 0.2163 ( 29) + -0.2092 ( 30) 0.2494 ( 31) -0.3733 ( 32) -0.3310 ( 33) 0.2588 ( 34) + -0.2063 ( 35) -0.1029 ( 49) + CRD 17= 0.1385 ( 8) -0.2420 ( 11) 0.1230 ( 16) -0.1412 ( 18) -0.1371 ( 23) + -0.1301 ( 28) 0.1150 ( 30) -0.1007 ( 34) -0.2252 ( 48) -0.1893 ( 49) + 0.1728 ( 50) 0.1860 ( 51) -0.1269 ( 55) -0.1609 ( 56) -0.1340 ( 57) + 0.2486 ( 58) 0.2902 ( 59) -0.1992 ( 60) 0.1158 ( 66) 0.1393 ( 74) + 0.2865 ( 76) 0.3281 ( 77) 0.1065 ( 79) 0.1416 ( 85) + CRD 18= -0.1073 ( 1) 0.1403 ( 2) 0.1374 ( 5) 0.2603 ( 8) -0.1127 ( 9) + -0.2155 ( 11) 0.1033 ( 15) -0.1514 ( 18) -0.2355 ( 21) 0.1210 ( 22) + -0.2476 ( 23) 0.1656 ( 27) -0.1710 ( 28) -0.1018 ( 29) 0.1520 ( 30) + 0.1266 ( 33) 0.1093 ( 37) 0.1384 ( 38) -0.1220 ( 41) -0.1117 ( 42) + -0.2169 ( 49) 0.1121 ( 53) -0.1438 ( 58) -0.2105 ( 59) 0.1281 ( 60) + -0.1510 ( 66) 0.1379 ( 67) -0.2103 ( 76) -0.2770 ( 77) -0.1062 ( 78) + -0.1249 ( 85) + CRD 19= 0.2835 ( 4) 0.1040 ( 6) 0.1098 ( 9) -0.1154 ( 11) 0.1320 ( 12) + -0.1479 ( 13) -0.1145 ( 14) -0.1261 ( 18) -0.1083 ( 21) -0.1223 ( 34) + 0.1478 ( 44) -0.4872 ( 48) 0.3284 ( 49) 0.2026 ( 52) -0.1450 ( 53) + -0.2764 ( 71) -0.1063 ( 77) -0.1978 ( 80) 0.1015 ( 83) 0.1672 ( 87) + 0.1781 ( 88) 0.1400 ( 89) + CRD 20= 0.1355 ( 1) -0.1062 ( 5) -0.1621 ( 6) -0.2438 ( 8) 0.1777 ( 9) + 0.1385 ( 10) -0.1463 ( 11) -0.1068 ( 12) -0.3185 ( 18) -0.1010 ( 22) + 0.2144 ( 23) -0.2006 ( 27) -0.1253 ( 30) 0.1075 ( 32) -0.1134 ( 33) + 0.2449 ( 36) -0.1488 ( 37) -0.1190 ( 44) -0.3461 ( 49) 0.2797 ( 50) + 0.2192 ( 51) 0.1229 ( 67) 0.1138 ( 71) -0.1080 ( 77) + CRD 21= -0.2269 ( 1) -0.2225 ( 2) -0.1431 ( 3) -0.1602 ( 4) -0.1114 ( 5) + 0.2042 ( 6) -0.3328 ( 9) 0.1653 ( 14) -0.1204 ( 15) -0.1782 ( 16) + -0.1707 ( 18) 0.1024 ( 21) -0.1186 ( 23) 0.1811 ( 27) 0.1729 ( 28) + -0.1000 ( 29) 0.1774 ( 34) -0.2399 ( 35) 0.2516 ( 36) -0.2250 ( 37) + -0.1291 ( 40) 0.1293 ( 42) -0.1361 ( 45) -0.1120 ( 48) 0.2193 ( 50) + -0.1283 ( 53) + CRD 22= -0.1612 ( 10) -0.1694 ( 12) -0.1632 ( 13) 0.1082 ( 18) 0.1152 ( 21) + 0.1376 ( 46) 0.1468 ( 54) -0.1338 ( 58) -0.1274 ( 60) 0.1249 ( 61) + 0.1062 ( 62) -0.2235 ( 63) -0.2720 ( 64) -0.2300 ( 65) 0.2461 ( 68) + 0.2100 ( 69) 0.2052 ( 70) 0.2961 ( 72) 0.2523 ( 74) 0.1056 ( 75) + 0.1650 ( 77) -0.1211 ( 78) -0.2649 ( 79) 0.1472 ( 81) -0.1337 ( 85) + 0.1291 ( 90) 0.1465 ( 91) -0.1631 ( 92) + CRD 23= -0.4432 ( 10) -0.1382 ( 11) -0.4563 ( 12) -0.4564 ( 13) -0.1126 ( 18) + 0.1651 ( 48) 0.1553 ( 49) 0.1963 ( 50) -0.1513 ( 51) -0.1885 ( 52) + -0.1807 ( 53) 0.1166 ( 64) -0.1364 ( 72) 0.1062 ( 79) + CRD 24= -0.1122 ( 1) 0.1442 ( 3) 0.1462 ( 4) 0.2055 ( 6) 0.2052 ( 8) + 0.1075 ( 11) 0.1495 ( 12) -0.1138 ( 14) -0.2067 ( 16) 0.1783 ( 17) + -0.2926 ( 19) -0.1795 ( 25) -0.1009 ( 26) 0.1568 ( 28) 0.1068 ( 30) + -0.1876 ( 31) -0.1159 ( 37) -0.2771 ( 38) 0.3400 ( 45) -0.3949 ( 47) + -0.1105 ( 88) -0.1119 ( 89) + CRD 25= -0.5895 ( 10) 0.2534 ( 12) 0.3544 ( 13) 0.3917 ( 51) -0.1605 ( 52) + -0.2343 ( 53) 0.2128 ( 82) -0.2244 ( 83) 0.2186 ( 87) -0.2187 ( 88) + CRD 26= -0.5353 ( 12) 0.4907 ( 13) 0.3647 ( 52) -0.3319 ( 53) -0.1546 ( 82) + -0.1144 ( 83) 0.2547 ( 84) -0.1417 ( 87) -0.1015 ( 88) 0.2677 ( 89) + CRD 27= 0.1133 ( 10) 0.2699 ( 18) 0.2176 ( 21) -0.1681 ( 42) 0.1606 ( 46) + -0.2553 ( 55) -0.1262 ( 56) -0.2874 ( 57) -0.1564 ( 59) -0.2709 ( 61) + 0.1915 ( 64) 0.1581 ( 65) 0.2264 ( 68) 0.2114 ( 70) -0.1825 ( 72) + 0.1950 ( 75) -0.1279 ( 76) -0.2485 ( 77) 0.1260 ( 78) -0.1059 ( 85) + 0.2100 ( 91) 0.1595 ( 92) -0.2389 ( 93) + CRD 28= 0.2003 ( 1) 0.1130 ( 2) -0.2293 ( 4) -0.2522 ( 6) 0.2324 ( 14) + 0.4824 ( 17) -0.1206 ( 19) 0.1744 ( 20) -0.1150 ( 24) 0.1178 ( 26) + 0.1342 ( 34) -0.1005 ( 39) -0.1846 ( 44) -0.2401 ( 47) -0.1227 ( 62) + -0.1042 ( 73) 0.1898 ( 82) 0.1906 ( 83) 0.1554 ( 84) 0.2394 ( 87) + 0.2402 ( 88) 0.2050 ( 89) + CRD 29= 0.1211 ( 3) 0.2579 ( 8) 0.1221 ( 10) -0.1289 ( 14) -0.2476 ( 16) + -0.2978 ( 17) -0.3899 ( 20) -0.2112 ( 31) -0.1528 ( 37) 0.1828 ( 40) + 0.1974 ( 43) 0.1195 ( 46) 0.2822 ( 47) 0.1037 ( 55) -0.1111 ( 62) + 0.1578 ( 82) 0.1475 ( 83) 0.1276 ( 84) 0.1440 ( 87) 0.1336 ( 88) + 0.1138 ( 89) + CRD 30= 0.2085 ( 59) 0.1558 ( 60) -0.2637 ( 61) 0.2556 ( 64) -0.1436 ( 66) + 0.5438 ( 72) -0.2571 ( 74) 0.2589 ( 75) 0.1302 ( 77) 0.4134 ( 81) + -0.1706 ( 90) -0.1051 ( 93) + CRD 31= 0.1094 ( 10) 0.1351 ( 17) 0.3409 ( 18) 0.1382 ( 20) 0.1187 ( 21) + -0.1046 ( 34) -0.1832 ( 37) -0.2395 ( 42) 0.2022 ( 46) -0.1975 ( 54) + 0.2496 ( 55) -0.1042 ( 65) 0.2132 ( 67) -0.2310 ( 68) 0.1034 ( 69) + 0.1440 ( 73) -0.2683 ( 78) 0.2274 ( 79) -0.1004 ( 82) -0.1063 ( 83) + 0.1582 ( 85) -0.1222 ( 86) -0.1489 ( 92) 0.1171 ( 93) + CRD 32= -0.3941 ( 1) 0.2822 ( 6) -0.2400 ( 8) -0.1075 ( 12) 0.1751 ( 15) + 0.3360 ( 16) -0.1609 ( 17) 0.2273 ( 18) 0.1328 ( 21) 0.1283 ( 22) + -0.2037 ( 29) 0.2080 ( 32) -0.1593 ( 33) 0.1654 ( 34) -0.1128 ( 38) + -0.1029 ( 42) -0.1510 ( 44) -0.1009 ( 62) 0.1524 ( 82) 0.1655 ( 83) + 0.1242 ( 84) 0.1046 ( 87) 0.1177 ( 88) + CRD 33= -0.2975 ( 1) -0.2124 ( 3) -0.2058 ( 4) 0.1294 ( 5) 0.1064 ( 7) + 0.5967 ( 9) -0.1975 ( 16) 0.1668 ( 17) -0.1375 ( 18) 0.1895 ( 19) + 0.1243 ( 20) 0.2360 ( 22) 0.1453 ( 25) -0.1964 ( 33) -0.1282 ( 34) + 0.1612 ( 44) + CRD 34= -0.1992 ( 1) -0.2436 ( 2) -0.1923 ( 5) -0.3602 ( 6) 0.1887 ( 7) + 0.4460 ( 8) 0.2232 ( 15) 0.1497 ( 16) 0.1025 ( 18) 0.1802 ( 20) + -0.1184 ( 22) 0.1076 ( 24) -0.1344 ( 26) 0.2678 ( 29) -0.2659 ( 32) + 0.1684 ( 44) -0.1187 ( 47) + CRD 35= 0.1219 ( 2) 0.1301 ( 5) -0.2484 ( 8) 0.1005 ( 10) 0.1555 ( 13) + 0.1173 ( 15) -0.1252 ( 16) -0.2315 ( 17) -0.1511 ( 18) -0.2696 ( 19) + -0.1286 ( 21) -0.1931 ( 22) 0.1342 ( 24) -0.1297 ( 26) 0.1054 ( 29) + 0.2378 ( 31) -0.1282 ( 32) 0.2308 ( 33) -0.1880 ( 34) 0.2013 ( 39) + -0.2963 ( 40) -0.1117 ( 43) 0.1383 ( 44) 0.1366 ( 46) -0.1363 ( 52) + 0.1609 ( 71) 0.1954 ( 82) 0.1851 ( 83) 0.1300 ( 84) + CRD 36= 0.1993 ( 1) 0.1426 ( 3) 0.2654 ( 6) -0.1570 ( 7) -0.1317 ( 9) + -0.2877 ( 14) -0.1123 ( 15) 0.1969 ( 17) 0.6570 ( 19) -0.1181 ( 26) + 0.1312 ( 39) -0.1360 ( 47) 0.1633 ( 71) 0.1665 ( 82) 0.1651 ( 83) + 0.1024 ( 84) + CRD 37= 0.2284 ( 1) -0.1717 ( 4) 0.2103 ( 6) -0.1099 ( 7) 0.2342 ( 9) + -0.1742 ( 10) -0.2068 ( 12) -0.1334 ( 13) -0.2236 ( 15) -0.1807 ( 16) + 0.2578 ( 18) -0.2091 ( 19) 0.2370 ( 21) -0.1541 ( 34) 0.1661 ( 36) + 0.1506 ( 37) 0.1551 ( 42) 0.1488 ( 44) -0.3163 ( 46) -0.1530 ( 48) + -0.1653 ( 49) -0.1669 ( 50) 0.1675 ( 51) 0.1337 ( 52) 0.1876 ( 53) + CRD 38= 0.2644 ( 1) -0.2870 ( 2) -0.1726 ( 5) 0.3230 ( 6) -0.1784 ( 7) + 0.3535 ( 8) 0.1491 ( 9) 0.1218 ( 13) -0.1855 ( 15) 0.3207 ( 16) + -0.1336 ( 18) -0.3501 ( 19) 0.2002 ( 20) -0.1085 ( 36) -0.1029 ( 42) + -0.1790 ( 45) 0.1298 ( 46) -0.1014 ( 51) + CRD 39= 0.1536 ( 10) -0.1428 ( 12) -0.1081 ( 13) 0.4409 ( 18) -0.1125 ( 19) + 0.2139 ( 20) -0.4520 ( 21) 0.1299 ( 36) -0.1661 ( 37) -0.1103 ( 45) + 0.1682 ( 51) -0.1617 ( 55) 0.1475 ( 58) 0.1535 ( 61) -0.1849 ( 75) + 0.2005 ( 78) 0.2286 ( 81) -0.1205 ( 91) 0.1246 ( 92) + CRD 40= -0.1616 ( 3) -0.1861 ( 4) -0.2037 ( 5) 0.1563 ( 6) -0.1098 ( 7) + 0.1054 ( 8) 0.2688 ( 9) 0.2778 ( 14) 0.2720 ( 16) 0.1366 ( 18) + 0.2475 ( 19) -0.3885 ( 20) -0.1866 ( 21) 0.1015 ( 24) -0.1042 ( 25) + 0.1285 ( 31) -0.2237 ( 38) -0.1028 ( 39) -0.1352 ( 40) 0.2865 ( 45) + 0.1264 ( 81) + CRD 41= -0.2424 ( 1) 0.1989 ( 2) 0.1372 ( 4) -0.1374 ( 5) 0.2644 ( 7) + -0.1241 ( 9) 0.1183 ( 13) -0.3267 ( 15) 0.1631 ( 16) 0.4306 ( 17) + -0.1196 ( 19) -0.3362 ( 20) -0.1235 ( 26) 0.1613 ( 29) -0.1189 ( 30) + -0.1158 ( 32) 0.1910 ( 41) -0.1115 ( 45) 0.2451 ( 47) 0.1199 ( 82) + 0.1154 ( 83) + CRD 42= 0.1140 ( 10) -0.1028 ( 13) 0.2204 ( 18) -0.3709 ( 21) 0.1018 ( 42) + 0.1123 ( 51) 0.1436 ( 54) 0.1770 ( 55) 0.1069 ( 56) -0.2298 ( 58) + 0.1122 ( 59) -0.1125 ( 61) 0.1292 ( 64) -0.1131 ( 72) -0.1966 ( 74) + 0.1642 ( 75) 0.2690 ( 77) -0.1626 ( 78) -0.1546 ( 79) -0.4361 ( 81) + -0.2314 ( 90) 0.2254 ( 91) + CRD 43= 0.2248 ( 1) -0.4477 ( 3) 0.4104 ( 4) -0.1254 ( 5) -0.2001 ( 6) + 0.1750 ( 7) -0.1650 ( 12) 0.1318 ( 13) 0.1466 ( 14) -0.1841 ( 15) + -0.1616 ( 17) 0.1839 ( 22) 0.1055 ( 30) -0.1879 ( 33) 0.2012 ( 34) + -0.1075 ( 35) 0.1014 ( 39) -0.1500 ( 40) -0.1153 ( 41) 0.1203 ( 53) + -0.1098 ( 80) 0.1399 ( 82) 0.1352 ( 83) -0.1532 ( 89) + CRD 44= -0.1695 ( 1) 0.2526 ( 2) 0.1048 ( 4) -0.3026 ( 5) 0.2006 ( 6) + 0.1630 ( 8) -0.1404 ( 10) 0.4431 ( 11) -0.1566 ( 13) -0.1413 ( 14) + -0.1405 ( 16) -0.1869 ( 18) -0.1500 ( 22) 0.1140 ( 23) 0.1314 ( 26) + -0.1356 ( 28) -0.1121 ( 30) 0.2036 ( 31) 0.1412 ( 35) -0.2266 ( 44) + 0.1493 ( 46) -0.1175 ( 48) -0.1377 ( 49) -0.1263 ( 50) 0.1122 ( 51) + 0.1774 ( 52) + CRD 45= -0.3177 ( 2) 0.3064 ( 5) -0.1145 ( 6) -0.1092 ( 9) -0.1142 ( 10) + 0.4390 ( 11) -0.1618 ( 12) 0.2117 ( 14) -0.1651 ( 18) -0.2336 ( 20) + -0.1019 ( 21) -0.1067 ( 31) 0.1381 ( 32) -0.1830 ( 38) -0.1613 ( 43) + 0.1360 ( 44) 0.1858 ( 46) -0.1324 ( 48) -0.1103 ( 49) -0.1164 ( 50) + 0.1177 ( 51) 0.1658 ( 53) + CRD 46= 0.1137 ( 3) -0.1471 ( 4) -0.1549 ( 5) 0.3218 ( 7) -0.3053 ( 8) + 0.2291 ( 11) -0.2241 ( 15) 0.2976 ( 16) -0.2138 ( 17) 0.2084 ( 20) + -0.1149 ( 21) 0.1432 ( 22) -0.2152 ( 23) -0.1431 ( 24) 0.1478 ( 28) + 0.1726 ( 29) -0.1630 ( 31) -0.2193 ( 32) 0.1535 ( 38) -0.1705 ( 41) + 0.2063 ( 43) 0.1313 ( 46) -0.1018 ( 47) + CRD 47= 0.1709 ( 1) -0.2482 ( 6) -0.1721 ( 7) -0.1274 ( 8) 0.2891 ( 9) + -0.4030 ( 14) 0.1155 ( 15) 0.1436 ( 16) 0.2275 ( 17) -0.1602 ( 23) + 0.1736 ( 24) -0.2174 ( 25) 0.2598 ( 27) 0.1700 ( 28) -0.1923 ( 29) + 0.1846 ( 30) 0.1449 ( 33) 0.1921 ( 34) -0.2369 ( 35) -0.1500 ( 40) + 0.1499 ( 41) -0.1591 ( 45) 0.1305 ( 47) + CRD 48= -0.1044 ( 1) 0.1472 ( 3) -0.1286 ( 7) -0.1447 ( 12) -0.1157 ( 21) + 0.1469 ( 42) -0.1354 ( 52) 0.1983 ( 54) -0.2355 ( 61) -0.2625 ( 64) + -0.1860 ( 67) -0.2398 ( 68) 0.2451 ( 74) 0.2334 ( 75) 0.2249 ( 79) + -0.1590 ( 80) 0.1196 ( 82) 0.2262 ( 85) 0.1973 ( 86) -0.1301 ( 89) + -0.2361 ( 92) -0.2620 ( 93) + CRD 49= 0.1600 ( 1) -0.2711 ( 3) 0.2320 ( 7) -0.1702 ( 9) 0.2300 ( 12) + -0.2543 ( 13) 0.1500 ( 22) 0.1189 ( 24) -0.1426 ( 27) 0.1344 ( 30) + -0.1697 ( 33) -0.1021 ( 34) -0.1210 ( 40) 0.1516 ( 52) -0.1922 ( 53) + 0.1003 ( 54) -0.1129 ( 61) -0.1052 ( 62) -0.1440 ( 64) -0.1359 ( 68) + 0.1376 ( 71) -0.1849 ( 73) 0.1298 ( 74) 0.1179 ( 75) 0.1228 ( 79) + 0.2322 ( 80) -0.1274 ( 83) 0.1496 ( 84) 0.1291 ( 85) 0.2415 ( 89) + -0.1036 ( 92) -0.1533 ( 93) + CRD 50= 0.1086 ( 1) -0.3385 ( 2) 0.1630 ( 3) 0.1625 ( 4) -0.3202 ( 5) + 0.1002 ( 6) 0.1605 ( 7) -0.2040 ( 8) 0.1013 ( 9) 0.1698 ( 15) + -0.2177 ( 16) -0.1108 ( 20) 0.1070 ( 22) -0.2130 ( 23) 0.1071 ( 25) + 0.1058 ( 27) -0.2183 ( 28) 0.1108 ( 30) -0.1894 ( 31) -0.1867 ( 32) + 0.1060 ( 33) 0.1069 ( 35) -0.1207 ( 38) 0.1160 ( 39) -0.1937 ( 43) + -0.1882 ( 44) 0.1195 ( 59) -0.1047 ( 76) -0.1400 ( 81) + CRD 51= 0.1422 ( 2) 0.1249 ( 5) -0.1137 ( 10) 0.1032 ( 16) -0.2241 ( 55) + 0.1206 ( 56) -0.1717 ( 58) 0.2966 ( 59) 0.2138 ( 60) -0.1220 ( 63) + -0.2065 ( 66) 0.1205 ( 67) -0.1564 ( 68) -0.2633 ( 76) 0.2050 ( 77) + 0.2205 ( 78) -0.3503 ( 81) 0.1644 ( 90) -0.2059 ( 91) 0.1774 ( 92) + -0.1745 ( 93) + CRD 52= 0.1353 ( 1) -0.2170 ( 3) -0.3107 ( 4) 0.1592 ( 6) 0.2071 ( 7) + -0.1350 ( 9) -0.1811 ( 12) 0.2001 ( 13) -0.2244 ( 14) 0.3213 ( 15) + 0.1128 ( 22) 0.1489 ( 24) -0.1838 ( 25) 0.1788 ( 26) -0.1503 ( 27) + 0.1387 ( 29) 0.1564 ( 30) -0.1154 ( 33) -0.1470 ( 34) 0.1666 ( 35) + -0.1880 ( 39) -0.1532 ( 40) -0.1272 ( 52) 0.1430 ( 53) -0.1976 ( 71) + -0.1731 ( 80) -0.1908 ( 84) -0.1671 ( 89) + CRD 53= -0.4093 ( 10) 0.2068 ( 12) 0.2014 ( 13) 0.1827 ( 18) -0.2133 ( 21) + 0.2222 ( 36) -0.2257 ( 37) -0.1131 ( 48) -0.1136 ( 49) 0.2486 ( 50) + -0.3027 ( 51) 0.1489 ( 52) 0.1456 ( 53) -0.2588 ( 82) 0.2666 ( 83) + -0.2621 ( 87) 0.2633 ( 88) + CRD 54= 0.1719 ( 12) -0.1682 ( 13) 0.1653 ( 48) -0.1693 ( 49) 0.1224 ( 52) + -0.1191 ( 53) 0.1920 ( 62) 0.1947 ( 73) -0.4674 ( 80) 0.2254 ( 82) + 0.2316 ( 83) 0.4765 ( 84) -0.2975 ( 87) -0.2914 ( 88) + CRD 55= 0.1907 ( 54) -0.1578 ( 55) -0.1051 ( 56) -0.1235 ( 57) -0.1322 ( 59) + -0.1590 ( 60) 0.1922 ( 61) 0.1799 ( 62) -0.1824 ( 63) 0.1813 ( 64) + -0.1610 ( 65) -0.1331 ( 66) 0.2775 ( 69) 0.2985 ( 70) -0.1027 ( 73) + -0.1266 ( 78) 0.1957 ( 79) 0.2449 ( 85) 0.1368 ( 86) -0.3434 ( 90) + -0.3900 ( 91) 0.2156 ( 92) 0.1578 ( 93) + CRD 56= -0.1294 ( 56) -0.3384 ( 57) 0.2237 ( 59) 0.1371 ( 60) 0.3054 ( 65) + -0.1469 ( 66) -0.1725 ( 67) 0.1555 ( 68) 0.1364 ( 70) -0.1370 ( 73) + 0.1751 ( 74) -0.1704 ( 75) -0.2396 ( 76) -0.1172 ( 78) -0.1663 ( 85) + 0.2454 ( 86) -0.1512 ( 91) -0.3614 ( 92) 0.3914 ( 93) + CRD 57= 0.3355 ( 56) -0.2212 ( 57) -0.2313 ( 59) -0.1160 ( 62) -0.3193 ( 63) + 0.2364 ( 65) -0.2985 ( 69) 0.2665 ( 70) 0.1764 ( 73) 0.2459 ( 76) + 0.1034 ( 77) 0.2606 ( 85) -0.3105 ( 86) 0.2157 ( 90) -0.1999 ( 91) + -0.1787 ( 92) 0.1687 ( 93) + + THE DETERMINANT OF THE G MATRIX IS 10**( -39) + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ------------------------------------------ + THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + A = 133 + + ..... DONE SETTING UP THE RUN ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% + + + ----------------------------- + STATIONARY POINT LOCATION RUN + ----------------------------- + + OBTAINING INITIAL HESSIAN, HESS=GUESS + DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS + 1 0.3468 2 0.4681 3 0.4743 4 0.4722 5 0.4787 + 6 0.3487 7 0.4790 8 0.3481 9 0.3483 10 0.3433 + 11 0.3897 12 0.3447 13 0.3444 14 0.4007 15 0.4715 + 16 0.3840 17 0.5428 18 0.5374 19 0.3459 20 0.4258 + 21 0.3892 22 0.2323 23 0.2685 24 0.2609 25 0.2673 + 26 0.2543 27 0.2689 28 0.2677 29 0.2326 30 0.2676 + 31 0.2322 32 0.2326 33 0.2326 34 0.2327 35 0.2683 + 36 0.2478 37 0.2598 38 0.2613 39 0.2543 40 0.2317 + 41 0.2521 42 0.2424 43 0.2612 44 0.2322 45 0.2583 + 46 0.2545 47 0.2183 48 0.2257 49 0.2258 50 0.2256 + 51 0.2031 52 0.2030 53 0.2031 54 0.2500 55 0.2500 + 56 0.2500 57 0.2500 58 0.2500 59 0.2500 60 0.2500 + 61 0.2500 62 0.2500 63 0.2500 64 0.2500 65 0.2500 + 66 0.2500 67 0.2500 68 0.2500 69 0.2500 70 0.2500 + 71 0.2500 72 0.2500 73 0.2500 74 0.2500 75 0.2500 + 76 0.2500 77 0.2500 78 0.2500 79 0.2500 80 0.2500 + 81 0.2500 82 0.2500 83 0.2500 84 0.2500 85 0.2500 + 86 0.2500 87 0.2500 88 0.2500 89 0.2500 90 0.2500 + 91 0.2500 92 0.2500 93 0.2500 + TRANSFORMING HESSIAN TO SYMMETRY COORDINATES + + PARAMETERS CONTROLLING GEOMETRY SEARCH ARE + METHOD =QA UPHESS =BFGS + NNEG = 0 NFRZ = 0 + NSTEP = 500 IFOLOW = 1 + HESS =GUESS RESTAR = F + IHREP = 0 HSSEND = F + NPRT = 0 NPUN = 0 + OPTTOL = 1.000E-04 RMIN = 1.500E-03 + RMAX = 1.000E-01 RLIM = 7.000E-02 + DXMAX = 3.000E-01 PURIFY = F + MOVIE = F TRUPD = T + TRMAX = 5.000E-01 TRMIN = 5.000E-02 + ITBMAT = 5 STPT = F + STSTEP = 1.000E-02 PROJCT= T + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0563900000 -0.1654300000 0.3972700000 + CARBON 6.0 0.6889000000 2.0285400000 -0.6481600000 + CARBON 6.0 2.7407100000 1.0232700000 0.1253300000 + CARBON 6.0 2.0573400000 2.1178200000 -0.4001600000 + CARBON 6.0 -3.5939600000 1.0320900000 0.0458900000 + CARBON 6.0 0.6773800000 -0.2750700000 0.1509700000 + CARBON 6.0 0.0027400000 0.8423400000 -0.3588700000 + OXYGEN 8.0 0.6329300000 -2.5452600000 0.9336000000 + OXYGEN 8.0 -1.7645200000 1.4325200000 1.5657100000 + OXYGEN 8.0 -1.2489400000 -1.6841100000 0.1297500000 + CARBON 6.0 0.0527800000 -1.5888100000 0.4495800000 + CARBON 6.0 -2.1519900000 1.1284100000 0.4451300000 + OXYGEN 8.0 -1.3616700000 0.8283200000 -0.6582500000 + HYDROGEN 1.0 -1.4765200000 -2.6011100000 0.3923200000 + HYDROGEN 1.0 2.6094800000 -1.0117300000 0.8028400000 + HYDROGEN 1.0 0.1570800000 2.8826600000 -1.0582300000 + HYDROGEN 1.0 3.8077700000 1.0912600000 0.3236400000 + HYDROGEN 1.0 2.5904400000 3.0408100000 -0.6140500000 + HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 + HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 + HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0585174 1.0893206 + 2 STRETCH 1 6 2.6552857 1.4051168 + 3 STRETCH 1 3 2.6424106 1.3983036 + 4 STRETCH 2 7 2.6466789 1.4005623 + 5 STRETCH 2 4 2.6335099 1.3935935 + 6 STRETCH 2 16 2.0532122 1.0865132 + 7 STRETCH 3 4 2.6328800 1.3932602 + 8 STRETCH 3 17 2.0549991 1.0874588 + 9 STRETCH 4 18 2.0543808 1.0871316 + 10 STRETCH 5 20 2.0683547 1.0945263 + 11 STRETCH 5 12 2.8332959 1.4993157 + 12 STRETCH 5 21 2.0643913 1.0924289 + 13 STRETCH 5 19 2.0652964 1.0929079 + 14 STRETCH 6 11 2.8062309 1.4849936 + 15 STRETCH 6 7 2.6480996 1.4013140 + 16 STRETCH 7 13 2.6398326 1.3969394 + 17 STRETCH 8 11 2.3033318 1.2188708 + 18 STRETCH 9 12 2.3131322 1.2240570 + 19 STRETCH 10 14 1.8531118 0.9806246 + 20 STRETCH 10 11 2.5394488 1.3438185 + 21 STRETCH 12 13 2.6267240 1.3900026 + 22 BEND 1 3 17 2.0919691 119.8610017 + 23 BEND 1 3 4 2.0957287 120.0764109 + 24 BEND 1 6 11 2.0337311 116.5242061 + 25 BEND 1 6 7 2.0646736 118.2970814 + 26 BEND 2 7 13 2.0294516 116.2790109 + 27 BEND 2 4 3 2.0925713 119.8955066 + 28 BEND 2 7 6 2.1113874 120.9735895 + 29 BEND 2 4 18 2.0954361 120.0596443 + 30 BEND 3 1 6 2.1089402 120.8333738 + 31 BEND 3 1 15 2.0764424 118.9713845 + 32 BEND 3 4 18 2.0951749 120.0446779 + 33 BEND 4 3 17 2.0954866 120.0625393 + 34 BEND 4 2 16 2.0914436 119.8308917 + 35 BEND 4 2 7 2.0927521 119.9058647 + 36 BEND 5 12 13 1.8981990 108.7587929 + 37 BEND 5 12 9 2.1702244 124.3446966 + 38 BEND 6 11 8 2.1820097 125.0199440 + 39 BEND 6 7 13 2.1414629 122.6967836 + 40 BEND 6 1 15 2.0978000 120.1950844 + 41 BEND 6 11 10 2.0067905 114.9806263 + 42 BEND 7 13 12 1.9638901 112.5226161 + 43 BEND 7 6 11 2.1847565 125.1773258 + 44 BEND 7 2 16 2.0989601 120.2615522 + 45 BEND 8 11 10 2.0943082 119.9950202 + 46 BEND 9 12 13 2.2147348 126.8949581 + 47 BEND 11 10 14 1.8001987 103.1437902 + 48 BEND 12 5 19 1.9179075 109.8880032 + 49 BEND 12 5 21 1.9172793 109.8520119 + 50 BEND 12 5 20 1.9075970 109.2972554 + 51 BEND 19 5 21 1.9317990 110.6839321 + 52 BEND 19 5 20 1.8930765 108.4652939 + 53 BEND 20 5 21 1.8957340 108.6175586 + 54 TORSION 1 6 7 13 3.1223517 178.8975728 + 55 TORSION 1 3 4 18 -3.1385395 -179.8250669 + 56 TORSION 1 6 7 2 0.0276156 1.5822586 + 57 TORSION 1 3 4 2 0.0056790 0.3253817 + 58 TORSION 1 6 11 10 -3.0766420 -176.2786037 + 59 TORSION 1 6 11 8 0.0515500 2.9535980 + 60 TORSION 2 7 6 11 -3.1062198 -177.9732863 + 61 TORSION 2 4 3 17 -3.1373077 -179.7544903 + 62 TORSION 2 7 13 12 -1.6797643 -96.2434067 + 63 TORSION 3 1 6 7 -0.0132193 -0.7574079 + 64 TORSION 3 4 2 16 -3.1412941 -179.9828964 + 65 TORSION 3 4 2 7 0.0085333 0.4889248 + 66 TORSION 3 1 6 11 3.1212870 178.8365718 + 67 TORSION 4 2 7 13 -3.1232153 -178.9470544 + 68 TORSION 4 3 1 15 3.1358479 179.6708475 + 69 TORSION 4 2 7 6 -0.0255975 -1.4666309 + 70 TORSION 4 3 1 6 -0.0032312 -0.1851361 + 71 TORSION 5 12 13 7 -3.0995024 -177.5884063 + 72 TORSION 6 11 10 14 3.1392003 179.8629283 + 73 TORSION 6 7 13 12 1.5066327 86.3236967 + 74 TORSION 6 7 2 16 3.1242658 179.0072461 + 75 TORSION 6 1 3 17 3.1397526 179.8945741 + 76 TORSION 7 6 11 10 0.0573169 3.2840171 + 77 TORSION 7 6 11 8 -3.0976764 -177.4837812 + 78 TORSION 7 2 4 18 -3.1304331 -179.3606039 + 79 TORSION 7 6 1 15 3.1309176 179.3883653 + 80 TORSION 7 13 12 9 0.0497767 2.8519944 + 81 TORSION 8 11 10 14 0.0102792 0.5889540 + 82 TORSION 9 12 5 19 -2.1039315 -120.5463956 + 83 TORSION 9 12 5 21 2.0499060 117.4509600 + 84 TORSION 9 12 5 20 -0.0284468 -1.6298835 + 85 TORSION 11 6 1 15 -0.0177614 -1.0176550 + 86 TORSION 11 6 7 13 -0.0114838 -0.6579722 + 87 TORSION 13 12 5 19 1.0451063 59.8801789 + 88 TORSION 13 12 5 21 -1.0842416 -62.1224656 + 89 TORSION 13 12 5 20 3.1205909 178.7966910 + 90 TORSION 13 7 2 16 0.0266481 1.5268227 + 91 TORSION 15 1 3 17 -0.0043536 -0.2494423 + 92 TORSION 16 2 4 18 0.0029247 0.1675749 + 93 TORSION 17 3 4 18 0.0016591 0.0950611 + + ******************** + 1 ELECTRON INTEGRALS + ******************** + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 165193 WORDS. + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 47 ORBITALS ARE OCCUPIED ( 13 CORE ORBITALS). + 14=A 15=A 16=A 17=A 18=A 19=A 20=A + 21=A 22=A 23=A 24=A 25=A 26=A 27=A + 28=A 29=A 30=A 31=A 32=A 33=A 34=A + 35=A 36=A 37=A 38=A 39=A 40=A 41=A + 42=A 43=A 44=A 45=A 46=A 47=A 48=A + 49=A 50=A 51=A 52=A 53=A 54=A 55=A + 56=A 57=A + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. + DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 782.6612221314 + MAXIT = 200 NPUNCH= 2 + EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY MATRIX CONV= 2.00E-05 + SOSCF WILL OPTIMIZE 4042 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF ITERS= 189289 WORDS. + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + SCHWARZ INEQUALITY OVERHEAD: 8538 INTEGRALS, T= 0.01 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + 1 0 0 -643.0646765459 -643.0646765459 0.519810212 0.000000000 0.000000000 1.000000000 26088925 592124 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -644.4022803278 -1.3376037819 0.249194881 0.116860978 0.000000000 0.000000000 26066739 601996 + 3 2 0 -644.4389741979 -0.0366938701 0.123895414 0.106993227 0.000000000 0.000000000 25970974 622878 + 4 3 0 -644.6563778217 -0.2174036238 0.041052350 0.011219061 0.000000000 0.000000000 25786517 644401 + 5 4 0 -644.6607553851 -0.0043775634 0.006489712 0.003335204 0.000000000 0.000000000 25366493 670503 + 6 5 0 -644.6611493972 -0.0003940121 0.003299282 0.000928531 0.000000000 0.000000000 24474124 706447 + 7 6 0 -644.6611961737 -0.0000467765 0.001096578 0.000553775 0.000000000 0.000000000 23745036 733604 + 8 7 0 -644.6612024885 -0.0000063149 0.000541611 0.000174821 0.000000000 0.000000000 22479107 770816 + 9 8 0 -644.6612033701 -0.0000008815 0.000155333 0.000082600 0.000000000 0.000000000 21771522 791256 + 10 9 0 -644.6612036179 -0.0000002478 0.000051297 0.000026488 0.000000000 0.000000000 20538930 822228 + 11 10 0 -644.6612036522 -0.0000000343 0.000046457 0.000012760 0.000000000 0.000000000 19541410 845635 + 12 11 0 -644.6612036614 -0.0000000092 0.000015062 0.000004687 0.000000000 0.000000000 18702552 866145 + 13 12 0 -644.6612036621 -0.0000000008 0.000004614 0.000001408 0.000000000 0.000000000 17489935 894311 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 23.3 SECONDS ( 1.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.4, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6612036621 AFTER 13 ITERATIONS + + ------------ + EIGENVECTORS + ------------ + + 1 2 3 4 5 + -20.6346 -20.6304 -20.5809 -20.5743 -11.4243 + A A A A A + 1 C 1 S 0.000013 0.000003 -0.000003 -0.000015 -0.000032 + 2 C 1 S 0.000021 -0.000074 -0.000033 -0.000078 -0.000167 + 3 C 1 X 0.000164 0.000201 0.000017 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END OF RHF CALCULATION ...... + STEP CPU TIME = 23.43 TOTAL CPU TIME = 23.6 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 99.92% + + ---------------------------------------------------------------- + PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION + ---------------------------------------------------------------- + + ----------------- + ENERGY COMPONENTS + ----------------- + + WAVEFUNCTION NORMALIZATION = 1.0000000000 + + ONE ELECTRON ENERGY = -2434.0359965528 + TWO ELECTRON ENERGY = 1006.7135707593 + NUCLEAR REPULSION ENERGY = 782.6612221314 + ------------------ + TOTAL ENERGY = -644.6612036621 + + ELECTRON-ELECTRON POTENTIAL ENERGY = 1006.7135707593 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -3078.5096022309 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 782.6612221314 + ------------------ + TOTAL POTENTIAL ENERGY = -1289.1348093402 + TOTAL KINETIC ENERGY = 644.4736056781 + VIRIAL RATIO (V/T) = 2.0002910871 + + --------------------------------------- + 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0.1787418 + 12 -0.0075920 -0.0276524 -0.0000091 0.5031068 0.0002213 + 13 -0.0802527 0.1620475 -0.0000024 -0.0883221 -0.0118330 + 14 0.0125454 -0.0006129 0.0039779 -0.0000052 0.2578281 + 15 -0.0182770 0.0002384 0.0021741 -0.0000006 0.0001784 + 16 0.0024945 -0.0259465 0.0000002 -0.0001825 0.0000028 + 17 0.0020877 0.0003083 0.0000005 0.0000000 0.0000002 + 18 0.0001585 0.0016157 -0.0000000 -0.0000004 -0.0000000 + 19 0.0000501 -0.0001889 0.0000010 0.0016009 0.0014831 + 20 0.0000050 -0.0001059 0.0000000 0.0028997 0.0000183 + 21 -0.0000144 -0.0002052 0.0000000 0.0016704 0.0000210 + + 11 12 13 14 15 + + 11 4.4177916 + 12 0.0004627 4.5302039 + 13 -0.0061326 0.1005872 8.8185625 + 14 -0.0269729 0.0000278 0.0002661 0.3080974 + 15 -0.0001761 -0.0000042 -0.0000261 0.0000138 0.3949140 + 16 -0.0000484 0.0001969 -0.0014575 -0.0000001 0.0000055 + 17 -0.0000904 -0.0000001 0.0000003 -0.0000000 0.0000991 + 18 -0.0000021 -0.0000037 -0.0000473 0.0000000 -0.0000874 + 19 0.0000110 -0.0327834 0.0027238 0.0000047 -0.0000000 + 20 0.0000025 -0.0436437 0.0034970 0.0000011 0.0000000 + 21 0.0000064 -0.0331986 0.0033076 -0.0000002 0.0000000 + + 16 17 18 19 20 + + 16 0.4363580 + 17 -0.0000928 0.4469014 + 18 -0.0001104 0.0000016 0.4428181 + 19 0.0000008 -0.0000000 0.0000000 0.4766946 + 20 0.0000022 -0.0000000 0.0000000 -0.0219025 0.4993751 + 21 0.0000192 -0.0000000 -0.0000000 -0.0164866 -0.0224460 + + 21 + + 21 0.4965817 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CARBON 6.157187 -0.157187 6.054519 -0.054519 + 2 CARBON 6.195643 -0.195643 6.136333 -0.136333 + 3 CARBON 6.214378 -0.214378 6.134021 -0.134021 + 4 CARBON 6.166688 -0.166688 6.076994 -0.076994 + 5 CARBON 6.518816 -0.518816 6.337603 -0.337603 + 6 CARBON 6.121952 -0.121952 6.117883 -0.117883 + 7 CARBON 5.616014 0.383986 5.817913 0.182087 + 8 OXYGEN 8.560420 -0.560420 8.376489 -0.376489 + 9 OXYGEN 8.540442 -0.540442 8.347170 -0.347170 + 10 OXYGEN 8.719333 -0.719333 8.386574 -0.386574 + 11 CARBON 5.219685 0.780315 5.628644 0.371356 + 12 CARBON 5.252375 0.747625 5.614778 0.385222 + 13 OXYGEN 8.729368 -0.729368 8.300000 -0.300000 + 14 HYDROGEN 0.555057 0.444943 0.670213 0.329787 + 15 HYDROGEN 0.727950 0.272050 0.843346 0.156654 + 16 HYDROGEN 0.768567 0.231433 0.858253 0.141747 + 17 HYDROGEN 0.781420 0.218580 0.867207 0.132793 + 18 HYDROGEN 0.775646 0.224354 0.864821 0.135179 + 19 HYDROGEN 0.782752 0.217248 0.848456 0.151544 + 20 HYDROGEN 0.797647 0.202353 0.862830 0.137170 + 21 HYDROGEN 0.798660 0.201340 0.855952 0.144048 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.789 0.095 1 3 1.398 1.454 1 6 1.405 1.386 + 1 15 1.089 0.908 2 4 1.394 1.431 2 7 1.401 1.429 + 2 16 1.087 0.929 3 4 1.393 1.429 3 7 2.786 0.096 + 3 17 1.087 0.936 4 6 2.817 0.091 4 18 1.087 0.932 + 5 12 1.499 0.903 5 19 1.093 0.932 5 20 1.095 0.945 + 5 21 1.092 0.936 6 7 1.401 1.365 6 11 1.485 0.963 + 7 13 1.397 0.729 8 11 1.219 1.802 9 12 1.224 1.818 + 10 11 1.344 0.892 10 14 0.981 0.756 12 13 1.390 0.815 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.840 3.840 0.000 + 2 CARBON 3.828 3.828 -0.000 + 3 CARBON 3.841 3.841 0.000 + 4 CARBON 3.837 3.837 0.000 + 5 CARBON 3.670 3.670 0.000 + 6 CARBON 3.690 3.690 -0.000 + 7 CARBON 3.622 3.622 0.000 + 8 OXYGEN 1.857 1.857 0.000 + 9 OXYGEN 1.860 1.860 -0.000 + 10 OXYGEN 1.624 1.624 0.000 + 11 CARBON 3.686 3.686 0.000 + 12 CARBON 3.524 3.524 -0.000 + 13 OXYGEN 1.518 1.518 0.000 + 14 HYDROGEN 0.790 0.790 0.000 + 15 HYDROGEN 0.909 0.909 0.000 + 16 HYDROGEN 0.923 0.923 0.000 + 17 HYDROGEN 0.929 0.929 0.000 + 18 HYDROGEN 0.926 0.926 0.000 + 19 HYDROGEN 0.921 0.921 -0.000 + 20 HYDROGEN 0.924 0.924 -0.000 + 21 HYDROGEN 0.925 0.925 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.446878 1.592141 -2.306015 2.837660 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 23.6 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 99.83% + + BEGINNING ONE ELECTRON GRADIENT... + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.22 TOTAL CPU TIME = 23.8 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 99.79% + + ---------------------- + GRADIENT OF THE ENERGY + ---------------------- + THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 617125/ 169174 BLOCKS. + THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 399950 + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.52 TOTAL CPU TIME = 27.3 ( 0.5 MIN) + TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 99.78% + + NSERCH= 0 ENERGY= -644.6612037 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0075247 -0.0072710 0.0009212 + 2 CARBON 6.0 0.0002440 0.0041722 -0.0026682 + 3 CARBON 6.0 -0.0013521 0.0065166 -0.0027302 + 4 CARBON 6.0 0.0011375 0.0002336 0.0002133 + 5 CARBON 6.0 0.0079943 -0.0018206 -0.0100733 + 6 CARBON 6.0 -0.0072087 0.0010204 -0.0013673 + 7 CARBON 6.0 -0.0247922 -0.0073904 0.0188267 + 8 OXYGEN 8.0 0.0000956 -0.0053583 0.0021072 + 9 OXYGEN 8.0 -0.0042629 0.0108405 0.0386080 + 10 OXYGEN 8.0 0.0017701 0.0384234 -0.0157357 + 11 CARBON 6.0 -0.0131833 -0.0202186 0.0037370 + 12 CARBON 6.0 0.0311087 -0.0004177 -0.0090202 + 13 OXYGEN 8.0 -0.0112285 -0.0120782 -0.0426007 + 14 HYDROGEN 1.0 0.0130736 -0.0207511 0.0110703 + 15 HYDROGEN 1.0 0.0109437 -0.0082017 0.0051678 + 16 HYDROGEN 1.0 -0.0023193 0.0113556 -0.0043637 + 17 HYDROGEN 1.0 0.0113431 0.0013995 0.0019327 + 18 HYDROGEN 1.0 0.0060377 0.0090966 -0.0017347 + 19 HYDROGEN 1.0 -0.0033080 -0.0094479 0.0018999 + 20 HYDROGEN 1.0 -0.0070050 0.0012889 0.0080131 + 21 HYDROGEN 1.0 -0.0015637 0.0086082 -0.0022035 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9433677 -0.0048458 + 2 SYM.CRD. 1.1092306 -0.0338302 + 3 SYM.CRD. -0.1473448 -0.0047967 + 4 SYM.CRD. -0.7124582 0.0044137 + 5 SYM.CRD. 1.5269587 -0.0081369 + 6 SYM.CRD. -3.0264106 -0.0010009 + 7 SYM.CRD. 0.4583029 0.0162479 + 8 SYM.CRD. 1.3010211 0.0026735 + 9 SYM.CRD. 1.5152484 -0.0222212 + 10 SYM.CRD. 0.8180426 0.0046658 + 11 SYM.CRD. 0.0525148 -0.0208643 + 12 SYM.CRD. -0.4774861 -0.0127173 + 13 SYM.CRD. -2.8371749 -0.0165523 + 14 SYM.CRD. 0.1894614 0.0014775 + 15 SYM.CRD. 1.4581079 0.0104562 + 16 SYM.CRD. 1.6577277 0.0151441 + 17 SYM.CRD. 0.2436969 0.0042504 + 18 SYM.CRD. -0.1971017 -0.0012044 + 19 SYM.CRD. 0.8534930 0.0030124 + 20 SYM.CRD. -1.3882406 -0.0221416 + 21 SYM.CRD. -0.7731328 -0.0292404 + 22 SYM.CRD. 1.4417499 0.0108896 + 23 SYM.CRD. -2.4609509 -0.0079107 + 24 SYM.CRD. 0.4779771 0.0265647 + 25 SYM.CRD. -0.0194210 0.0055730 + 26 SYM.CRD. 0.5325260 0.0019515 + 27 SYM.CRD. 1.6259055 0.0246902 + 28 SYM.CRD. 0.7106795 0.0023452 + 29 SYM.CRD. -0.2928565 0.0164648 + 30 SYM.CRD. -0.0265478 -0.0008110 + 31 SYM.CRD. 0.4950533 0.0374862 + 32 SYM.CRD. -0.2533233 0.0010986 + 33 SYM.CRD. 0.3174343 0.0025068 + 34 SYM.CRD. 0.0072023 -0.0013302 + 35 SYM.CRD. -0.7603880 -0.0023366 + 36 SYM.CRD. 0.4250968 0.0242751 + 37 SYM.CRD. -0.1853518 -0.0154032 + 38 SYM.CRD. 0.2693323 -0.0052894 + 39 SYM.CRD. -0.9126615 0.0073680 + 40 SYM.CRD. -0.0273998 0.0170112 + 41 SYM.CRD. -0.3408745 -0.0055223 + 42 SYM.CRD. -0.0429802 -0.0004464 + 43 SYM.CRD. -0.0990371 0.0059678 + 44 SYM.CRD. 0.2671841 0.0003349 + 45 SYM.CRD. 0.2479125 0.0056601 + 46 SYM.CRD. 0.3263950 0.0017144 + 47 SYM.CRD. 0.1421613 -0.0071815 + 48 SYM.CRD. 2.0950631 -0.0053808 + 49 SYM.CRD. 1.3224431 -0.0068742 + 50 SYM.CRD. -0.4229644 0.0041670 + 51 SYM.CRD. -0.7638649 0.0027574 + 52 SYM.CRD. -0.2032703 -0.0067894 + 53 SYM.CRD. 0.6894408 -0.0045666 + 54 SYM.CRD. -0.3303814 -0.0005681 + 55 SYM.CRD. 0.2357950 -0.0055819 + 56 SYM.CRD. 0.3066330 -0.0019308 + 57 SYM.CRD. 0.0223483 0.0038033 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0426007 RMS GRADIENT = 0.0127257 + + NSERCH: 0 E= -644.6612036621 GRAD. MAX= 0.0426007 R.M.S.= 0.0127257 + + FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.341229 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.03571571 + TRIM/QA STEP HAS LENGTH = 0.300000 + RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01283553 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003217 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 1.06419 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0944616301 -0.1981015436 0.3172724753 + CARBON 6.0 0.7406046858 2.0251731704 -0.5991628507 + CARBON 6.0 2.7932721325 0.9594929853 0.0388830360 + CARBON 6.0 2.1125602744 2.0742097239 -0.4239489837 + CARBON 6.0 -3.6635804242 1.0341372212 -0.0668547388 + CARBON 6.0 0.7139738816 -0.2664174439 0.1446564689 + CARBON 6.0 0.0475412195 0.8691318323 -0.3041424181 + OXYGEN 8.0 0.7001532915 -2.5201320767 0.8881961941 + OXYGEN 8.0 -1.9389132736 1.4072290792 1.5648195696 + OXYGEN 8.0 -1.2519484845 -1.6747704162 0.2312155839 + CARBON 6.0 0.0852875341 -1.5661221899 0.4567677478 + CARBON 6.0 -2.2670009065 1.1373793250 0.4530322112 + OXYGEN 8.0 -1.3406587922 0.8853357275 -0.5340155129 + HYDROGEN 1.0 -1.5671299089 -2.5452699982 0.4606883919 + HYDROGEN 1.0 2.6162883226 -1.0627156778 0.6713595445 + HYDROGEN 1.0 0.2054039579 2.8799058467 -0.9579660684 + HYDROGEN 1.0 3.8549040233 0.9910295483 0.1805440191 + HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641704 + HYDROGEN 1.0 -3.8324665191 0.0414338371 -0.4590307606 + HYDROGEN 1.0 -4.3576646834 1.2176350700 0.7395227093 + HYDROGEN 1.0 -3.8264112700 1.7688698142 -0.8439460244 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0223056 1.0701581 + 2 STRETCH 1 6 2.6322260 1.3929141 + 3 STRETCH 1 3 2.6088226 1.3805296 + 4 STRETCH 2 7 2.6074149 1.3797846 + 5 STRETCH 2 4 2.6153197 1.3839677 + 6 STRETCH 2 16 2.0227551 1.0703960 + 7 STRETCH 3 4 2.6186008 1.3857040 + 8 STRETCH 3 17 2.0248523 1.0715058 + 9 STRETCH 4 18 2.0256709 1.0719390 + 10 STRETCH 5 20 2.0402644 1.0796615 + 11 STRETCH 5 12 2.8228330 1.4937790 + 12 STRETCH 5 21 2.0442405 1.0817656 + 13 STRETCH 5 19 2.0421150 1.0806408 + 14 STRETCH 6 11 2.7913577 1.4771230 + 15 STRETCH 6 7 2.6287067 1.3910518 + 16 STRETCH 7 13 2.6592168 1.4071970 + 17 STRETCH 8 11 2.2945392 1.2142180 + 18 STRETCH 9 12 2.2491165 1.1901813 + 19 STRETCH 10 14 1.8024525 0.9538169 + 20 STRETCH 10 11 2.5709154 1.3604699 + 21 STRETCH 12 13 2.6019948 1.3769164 + 22 BEND 1 3 17 2.0938694 119.9698791 + 23 BEND 1 3 4 2.0865937 119.5530104 + 24 BEND 1 6 11 2.0250459 116.0265815 + 25 BEND 1 6 7 2.0654838 118.3435063 + 26 BEND 2 7 13 2.0386163 116.8041079 + 27 BEND 2 4 3 2.0952710 120.0501860 + 28 BEND 2 7 6 2.1086466 120.8165504 + 29 BEND 2 4 18 2.0910771 119.8098933 + 30 BEND 3 1 6 2.1150851 121.1854476 + 31 BEND 3 1 15 2.0913467 119.8253387 + 32 BEND 3 4 18 2.0968359 120.1398480 + 33 BEND 4 3 17 2.1027220 120.4770957 + 34 BEND 4 2 16 2.1057576 120.6510215 + 35 BEND 4 2 7 2.0950363 120.0367396 + 36 BEND 5 12 13 1.9464146 111.5213399 + 37 BEND 5 12 9 2.2124309 126.7629524 + 38 BEND 6 11 8 2.1542124 123.4272799 + 39 BEND 6 7 13 2.1349746 122.3250326 + 40 BEND 6 1 15 2.0767529 118.9891788 + 41 BEND 6 11 10 2.0415798 116.9739045 + 42 BEND 7 13 12 2.1515920 123.2771437 + 43 BEND 7 6 11 2.1926466 125.6293954 + 44 BEND 7 2 16 2.0823764 119.3113799 + 45 BEND 8 11 10 2.0873670 119.5973171 + 46 BEND 9 12 13 2.1243147 121.7142668 + 47 BEND 11 10 14 1.9367046 110.9649970 + 48 BEND 12 5 19 1.9133675 109.6278830 + 49 BEND 12 5 21 1.9217554 110.1084721 + 50 BEND 12 5 20 1.9064156 109.2295672 + 51 BEND 19 5 21 1.9173995 109.8588994 + 52 BEND 19 5 20 1.9036154 109.0691294 + 53 BEND 20 5 21 1.9010911 108.9244964 + 54 TORSION 1 6 7 13 3.1179332 178.6444120 + 55 TORSION 1 3 4 18 -3.1384930 -179.8224005 + 56 TORSION 1 6 7 2 0.0246256 1.4109410 + 57 TORSION 1 3 4 2 0.0048137 0.2758022 + 58 TORSION 1 6 11 10 -3.0857634 -176.8012168 + 59 TORSION 1 6 11 8 0.0480096 2.7507458 + 60 TORSION 2 7 6 11 -3.1122066 -178.3163028 + 61 TORSION 2 4 3 17 -3.1375516 -179.7684634 + 62 TORSION 2 7 13 12 -1.6922568 -96.9591699 + 63 TORSION 3 1 6 7 -0.0116427 -0.6670798 + 64 TORSION 3 4 2 16 -3.1394781 -179.8788424 + 65 TORSION 3 4 2 7 0.0080399 0.4606496 + 66 TORSION 3 1 6 11 3.1256439 179.0862042 + 67 TORSION 4 2 7 13 -3.1189644 -178.7034948 + 68 TORSION 4 3 1 15 3.1375195 179.7666245 + 69 TORSION 4 2 7 6 -0.0230839 -1.3226107 + 70 TORSION 4 3 1 6 -0.0028751 -0.1647307 + 71 TORSION 5 12 13 7 -3.1004432 -177.6423095 + 72 TORSION 6 11 10 14 3.1412669 179.9813372 + 73 TORSION 6 7 13 12 1.4957943 85.7026982 + 74 TORSION 6 7 2 16 3.1243546 179.0123324 + 75 TORSION 6 1 3 17 3.1394862 179.8793072 + 76 TORSION 7 6 11 10 0.0511667 2.9316344 + 77 TORSION 7 6 11 8 -3.0982457 -177.5164030 + 78 TORSION 7 2 4 18 -3.1318445 -179.4414733 + 79 TORSION 7 6 1 15 3.1311382 179.4010026 + 80 TORSION 7 13 12 9 0.0482852 2.7665364 + 81 TORSION 8 11 10 14 0.0071798 0.4113746 + 82 TORSION 9 12 5 19 -2.1129188 -121.0613276 + 83 TORSION 9 12 5 21 2.0588801 117.9651403 + 84 TORSION 9 12 5 20 -0.0280140 -1.6050820 + 85 TORSION 11 6 1 15 -0.0147605 -0.8457134 + 86 TORSION 11 6 7 13 -0.0188990 -1.0828318 + 87 TORSION 13 12 5 19 1.0362511 59.3728123 + 88 TORSION 13 12 5 21 -1.0751354 -61.6007198 + 89 TORSION 13 12 5 20 3.1211559 178.8290579 + 90 TORSION 13 7 2 16 0.0284741 1.6314483 + 91 TORSION 15 1 3 17 -0.0033046 -0.1893376 + 92 TORSION 16 2 4 18 0.0038229 0.2190346 + 93 TORSION 17 3 4 18 0.0023271 0.1333339 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7596617 * 1.3805296 * 2.3902166 * 5.9009333 + 2 CARB 2.7596617 * 0.0000000 2.3992125 * 1.3839677 * 4.5455858 + 3 CARB 1.3805296 * 2.3992125 * 0.0000000 1.3857040 * 6.4581497 + 4 CARB 2.3902166 * 1.3839677 * 1.3857040 * 0.0000000 5.8798868 + 5 CARB 5.9009333 4.5455858 6.4581497 5.8798868 0.0000000 + 6 CARB 1.3929141 * 2.4094323 * 2.4160972 * 2.7852992 * 4.5715600 + 7 CARB 2.3906122 * 1.3797846 * 2.7685501 * 2.3939236 * 3.7223589 + 8 OXYG 2.7680093 * 4.7826429 4.1485262 4.9824286 5.7085133 + 9 OXYG 4.5168101 3.4992130 4.9922469 4.5622912 2.4033384 * + 10 OXYG 3.6587453 4.2836175 4.8311640 5.0797649 3.6390926 + 11 CARB 2.4346909 * 3.8002411 3.7264648 4.2588159 4.5923350 + 12 CARB 4.5633645 3.3077158 5.0803077 4.5636940 1.4937790 * + 13 OXYG 3.7011593 2.3738431 * 4.1740983 3.6538005 2.3740990 * + 14 HYDR 4.3516687 5.2285633 5.6102040 5.9717917 4.1815742 + 15 HYDR 1.0701581 * 3.8298138 2.1261885 * 3.3606166 6.6617193 + 16 HYDR 3.8300002 1.0703960 * 3.3732411 2.1381220 * 4.3783537 + 17 HYDR 2.1288224 * 3.3728706 1.0715058 * 2.1387971 * 7.5226772 + 18 HYDR 3.3635360 2.1305902 * 2.1356250 * 1.0719390 * 6.6274423 + 19 HYDR 5.9823491 4.9867664 6.7075453 6.2830528 1.0806408 * + 20 HYDR 6.6191041 5.3325929 7.1898144 6.6295699 1.0796615 * + 21 HYDR 6.3461910 4.5807472 6.7271603 5.9616284 1.0817656 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3929141 * 2.3906122 * 2.7680093 * 4.5168101 3.6587453 + 2 CARB 2.4094323 * 1.3797846 * 4.7826429 3.4992130 4.2836175 + 3 CARB 2.4160972 * 2.7685501 * 4.1485262 4.9922469 4.8311640 + 4 CARB 2.7852992 * 2.3939236 * 4.9824286 4.5622912 5.0797649 + 5 CARB 4.5715600 3.7223589 5.7085133 2.4033384 * 3.6390926 + 6 CARB 0.0000000 1.3910518 * 2.3732408 * 3.4432203 2.4198763 * + 7 CARB 1.3910518 * 0.0000000 3.6516686 2.7800304 * 2.9063242 * + 8 OXYG 2.3732408 * 3.6516686 0.0000000 4.7798177 2.2264234 * + 9 OXYG 3.4432203 2.7800304 * 4.7798177 0.0000000 3.4277020 + 10 OXYG 2.4198763 * 2.9063242 * 2.2264234 * 3.4277020 0.0000000 + 11 CARB 1.4771230 * 2.5516409 * 1.2142180 * 3.7637728 1.3604699 * + 12 CARB 3.3093733 2.4499746 * 4.7297739 1.1901813 * 2.9979527 * + 13 OXYG 2.4512541 * 1.4071970 * 4.2172042 2.2439674 * 2.6734980 * + 14 HYDR 3.2398271 3.8536047 2.3073725 * 4.1206283 0.9538169 * + 15 HYDR 2.1284518 * 3.3588838 2.4171583 * 5.2582088 3.9410143 + 16 HYDR 3.3725020 2.1202873 * 5.7283070 3.6237164 4.9277891 + 17 HYDR 3.3834750 3.8400249 4.7729948 5.9714119 5.7609895 + 18 HYDR 3.8572265 3.3634624 6.0298399 5.3267252 6.1321948 + 19 HYDR 4.5966652 3.9703318 5.3778511 3.0898076 3.1750386 + 20 HYDR 5.3176870 4.5405430 6.2908290 2.5626976 * 4.2743255 + 21 HYDR 5.0729505 4.0135301 6.4719117 3.0814906 4.4319848 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4346909 * 4.5633645 3.7011593 4.3516687 1.0701581 * + 2 CARB 3.8002411 3.3077158 2.3738431 * 5.2285633 3.8298138 + 3 CARB 3.7264648 5.0803077 4.1740983 5.6102040 2.1261885 * + 4 CARB 4.2588159 4.5636940 3.6538005 5.9717917 3.3606166 + 5 CARB 4.5923350 1.4937790 * 2.3740990 * 4.1815742 6.6617193 + 6 CARB 1.4771230 * 3.3093733 2.4512541 * 3.2398271 2.1284518 * + 7 CARB 2.5516409 * 2.4499746 * 1.4071970 * 3.8536047 3.3588838 + 8 OXYG 1.2142180 * 4.7297739 4.2172042 2.3073725 * 2.4171583 * + 9 OXYG 3.7637728 1.1901813 * 2.2439674 * 4.1206283 5.2582088 + 10 OXYG 1.3604699 * 2.9979527 * 2.6734980 * 0.9538169 * 3.9410143 + 11 CARB 0.0000000 3.5836009 3.0041006 1.9207366 * 2.5894850 * + 12 CARB 3.5836009 0.0000000 1.3769164 * 3.7485709 5.3604663 + 13 OXYG 3.0041006 1.3769164 * 0.0000000 3.5790754 4.5722274 + 14 HYDR 1.9207366 * 3.7485709 3.5790754 0.0000000 4.4433476 + 15 HYDR 2.5894850 * 5.3604663 4.5722274 4.4433476 0.0000000 + 16 HYDR 4.6672331 3.3376789 2.5589752 * 5.8810705 4.9001357 + 17 HYDR 4.5634782 6.1297135 5.2455352 6.4793786 2.4480478 * + 18 HYDR 5.3304845 5.3601290 4.5036149 7.0336406 4.2491610 + 19 HYDR 4.3326343 2.1174603 * 2.6319002 * 3.5593075 6.6395307 + 20 HYDR 5.2506266 2.1117274 * 3.2916025 4.6930041 7.3376199 + 21 HYDR 5.3023971 2.1243101 * 2.6562483 * 5.0416491 7.1987780 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8300002 2.1288224 * 3.3635360 5.9823491 6.6191041 + 2 CARB 1.0703960 * 3.3728706 2.1305902 * 4.9867664 5.3325929 + 3 CARB 3.3732411 1.0715058 * 2.1356250 * 6.7075453 7.1898144 + 4 CARB 2.1381220 * 2.1387971 * 1.0719390 * 6.2830528 6.6295699 + 5 CARB 4.3783537 7.5226772 6.6274423 1.0806408 * 1.0796615 * + 6 CARB 3.3725020 3.3834750 3.8572265 4.5966652 5.3176870 + 7 CARB 2.1202873 * 3.8400249 3.3634624 3.9703318 4.5405430 + 8 OXYG 5.7283070 4.7729948 6.0298399 5.3778511 6.2908290 + 9 OXYG 3.6237164 5.9714119 5.3267252 3.0898076 2.5626976 * + 10 OXYG 4.9277891 5.7609895 6.1321948 3.1750386 4.2743255 + 11 CARB 4.6672331 4.5634782 5.3304845 4.3326343 5.2506266 + 12 CARB 3.3376789 6.1297135 5.3601290 2.1174603 * 2.1117274 * + 13 OXYG 2.5589752 * 5.2455352 4.5036149 2.6319002 * 3.2916025 + 14 HYDR 5.8810705 6.4793786 7.0336406 3.5593075 4.6930041 + 15 HYDR 4.9001357 2.4480478 * 4.2491610 6.6395307 7.3376199 + 16 HYDR 0.0000000 4.2641423 2.4625701 * 4.9608727 5.1445318 + 17 HYDR 4.2641423 0.0000000 2.4674024 * 7.7721589 8.2346883 + 18 HYDR 2.4625701 * 2.4674024 * 0.0000000 7.1151548 7.3531123 + 19 HYDR 4.9608727 7.7721589 7.1151548 0.0000000 1.7594922 * + 20 HYDR 5.1445318 8.2346883 7.3531123 1.7594922 * 0.0000000 + 21 HYDR 4.1836510 7.7882745 6.5873582 1.7698111 * 1.7588244 * + + 21 HYDR + + 1 CARB 6.3461910 + 2 CARB 4.5807472 + 3 CARB 6.7271603 + 4 CARB 5.9616284 + 5 CARB 1.0817656 * + 6 CARB 5.0729505 + 7 CARB 4.0135301 + 8 OXYG 6.4719117 + 9 OXYG 3.0814906 + 10 OXYG 4.4319848 + 11 CARB 5.3023971 + 12 CARB 2.1243101 * + 13 OXYG 2.6562483 * + 14 HYDR 5.0416491 + 15 HYDR 7.1987780 + 16 HYDR 4.1836510 + 17 HYDR 7.7882745 + 18 HYDR 6.5873582 + 19 HYDR 1.7698111 * + 20 HYDR 1.7588244 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 27.4 ( 0.5 MIN) + TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 99.67% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 27.4 ( 0.5 MIN) + TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 99.71% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 1.00E-04 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6476914785 -644.6476914785 0.035642683 0.015877075 0.000000000 0.000000000 25713714 599280 + 2 1 0 -644.6707304782 -0.0230389997 0.012371930 0.004254800 0.000000000 0.000000000 25180030 668282 + 3 2 0 -644.6732219633 -0.0024914851 0.004402180 0.001406588 0.000000000 0.000000000 24695882 693081 + 4 3 0 -644.6733330136 -0.0001110503 0.001862902 0.000897655 0.000000000 0.000000000 23791700 725204 + 5 4 0 -644.6733630116 -0.0000299980 0.000539663 0.000180542 0.000000000 0.000000000 22918200 755729 + 6 5 0 -644.6733660385 -0.0000030268 0.000250600 0.000084120 0.000000000 0.000000000 21954801 780466 + 7 6 0 -644.6733666177 -0.0000005792 0.000147884 0.000045133 0.000000000 0.000000000 20887011 812473 + 8 7 0 -644.6733667324 -0.0000001147 0.000065071 0.000020460 0.000000000 0.000000000 20137188 828204 + 9 8 0 -644.6733667551 -0.0000000227 0.000023762 0.000007669 0.000000000 0.000000000 18900886 859871 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 16.1 SECONDS ( 1.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.4 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6733667551 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 16.26 TOTAL CPU TIME = 43.7 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 43.8 SECONDS, CPU UTILIZATION IS 99.77% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 43.9 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 43.9 SECONDS, CPU UTILIZATION IS 99.77% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.35 TOTAL CPU TIME = 47.2 ( 0.8 MIN) + TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 99.81% + + NSERCH= 1 ENERGY= -644.6733668 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0036792 -0.0005720 0.0001158 + 2 CARBON 6.0 -0.0005719 -0.0037114 -0.0001685 + 3 CARBON 6.0 -0.0010568 -0.0003542 -0.0003311 + 4 CARBON 6.0 -0.0005413 -0.0001951 0.0007504 + 5 CARBON 6.0 -0.0010398 -0.0008731 -0.0042407 + 6 CARBON 6.0 0.0050833 0.0038297 -0.0005463 + 7 CARBON 6.0 0.0136941 -0.0005463 0.0008638 + 8 OXYGEN 8.0 -0.0021061 0.0021110 -0.0005653 + 9 OXYGEN 8.0 -0.0062364 -0.0065426 -0.0269161 + 10 OXYGEN 8.0 -0.0095549 -0.0036944 -0.0023246 + 11 CARBON 6.0 0.0088501 -0.0003708 0.0007688 + 12 CARBON 6.0 0.0020640 0.0098082 0.0257180 + 13 OXYGEN 8.0 -0.0068408 -0.0024443 0.0016355 + 14 HYDROGEN 1.0 0.0016543 0.0009884 -0.0000024 + 15 HYDROGEN 1.0 0.0018871 0.0013917 -0.0000156 + 16 HYDROGEN 1.0 0.0013308 0.0005476 -0.0002022 + 17 HYDROGEN 1.0 -0.0000714 -0.0000096 0.0000041 + 18 HYDROGEN 1.0 0.0002978 -0.0004402 0.0003142 + 19 HYDROGEN 1.0 -0.0011699 -0.0010865 0.0032028 + 20 HYDROGEN 1.0 -0.0013102 -0.0003901 -0.0003312 + 21 HYDROGEN 1.0 -0.0006828 0.0025540 0.0022706 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.9536610 0.0064814 + 2 SYM.CRD. 1.1751727 -0.0013924 + 3 SYM.CRD. -0.1364809 0.0089657 + 4 SYM.CRD. -0.7201128 -0.0008264 + 5 SYM.CRD. 1.5454160 0.0131213 + 6 SYM.CRD. -3.0330192 -0.0036949 + 7 SYM.CRD. 0.4400660 0.0007248 + 8 SYM.CRD. 1.2977755 0.0011896 + 9 SYM.CRD. 1.5599211 -0.0010080 + 10 SYM.CRD. 0.8134237 -0.0003901 + 11 SYM.CRD. 0.0877610 0.0036707 + 12 SYM.CRD. -0.4533699 -0.0011723 + 13 SYM.CRD. -2.8219524 0.0040680 + 14 SYM.CRD. 0.1857254 0.0004382 + 15 SYM.CRD. 1.4444177 0.0009210 + 16 SYM.CRD. 1.6401378 -0.0015736 + 17 SYM.CRD. 0.2330879 0.0047033 + 18 SYM.CRD. -0.1982589 0.0014636 + 19 SYM.CRD. 0.8488431 0.0032262 + 20 SYM.CRD. -1.3622683 0.0125178 + 21 SYM.CRD. -0.7311952 0.0068137 + 22 SYM.CRD. 1.4244945 -0.0037339 + 23 SYM.CRD. -2.4548765 0.0009732 + 24 SYM.CRD. 0.4329944 -0.0024241 + 25 SYM.CRD. -0.0286689 0.0009741 + 26 SYM.CRD. 0.5294741 -0.0009557 + 27 SYM.CRD. 1.5920823 -0.0090648 + 28 SYM.CRD. 0.7018581 -0.0012326 + 29 SYM.CRD. -0.3106613 -0.0097192 + 30 SYM.CRD. -0.0258925 0.0013697 + 31 SYM.CRD. 0.4374932 -0.0102167 + 32 SYM.CRD. -0.2532509 -0.0027766 + 33 SYM.CRD. 0.3070477 0.0027623 + 34 SYM.CRD. 0.0072422 0.0019893 + 35 SYM.CRD. -0.7628560 0.0022821 + 36 SYM.CRD. 0.3875168 -0.0007871 + 37 SYM.CRD. -0.1494962 -0.0051803 + 38 SYM.CRD. 0.2669605 0.0110354 + 39 SYM.CRD. -0.9163903 -0.0104249 + 40 SYM.CRD. -0.0531469 -0.0052929 + 41 SYM.CRD. -0.3250784 -0.0023392 + 42 SYM.CRD. -0.0355718 -0.0065035 + 43 SYM.CRD. -0.1099914 -0.0003636 + 44 SYM.CRD. 0.2619990 0.0021040 + 45 SYM.CRD. 0.2327485 0.0046597 + 46 SYM.CRD. 0.3124552 0.0071124 + 47 SYM.CRD. 0.1559544 0.0001526 + 48 SYM.CRD. 2.1075132 -0.0009895 + 49 SYM.CRD. 1.3349038 -0.0014581 + 50 SYM.CRD. -0.4249999 -0.0027445 + 51 SYM.CRD. -0.7705747 0.0000882 + 52 SYM.CRD. -0.1937007 -0.0007045 + 53 SYM.CRD. 0.7034655 -0.0075031 + 54 SYM.CRD. -0.3301434 0.0010571 + 55 SYM.CRD. 0.2463875 -0.0003034 + 56 SYM.CRD. 0.3104475 0.0001616 + 57 SYM.CRD. 0.0151364 0.0001473 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0269159 RMS GRADIENT = 0.0058285 + + NSERCH: 1 E= -644.6733667551 GRAD. MAX= 0.0269159 R.M.S.= 0.0058285 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0121630930 + PREDICTED ENERGY CHANGE WAS -0.0156856357 RATIO= 0.775 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.080400 + RADIUS OF STEP TAKEN= 0.08040 CURRENT TRUST RADIUS= 0.42426 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00102497 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000028 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0881275417 -0.1977610189 0.3096826320 + CARBON 6.0 0.7377058233 2.0340797554 -0.6004709496 + CARBON 6.0 2.7901301255 0.9584042823 0.0291843251 + CARBON 6.0 2.1106807699 2.0776326829 -0.4300843764 + CARBON 6.0 -3.6298455553 1.0010350035 -0.0933473321 + CARBON 6.0 0.7057439394 -0.2617934190 0.1428399951 + CARBON 6.0 0.0459171261 0.8777859943 -0.3047643910 + OXYGEN 8.0 0.6779682020 -2.5156016446 0.8898020569 + OXYGEN 8.0 -1.9305661409 1.3817963727 1.5919544812 + OXYGEN 8.0 -1.2637299915 -1.6370185256 0.2440736685 + CARBON 6.0 0.0689708371 -1.5543074521 0.4601665810 + CARBON 6.0 -2.2495792748 1.1164049205 0.4529954641 + OXYGEN 8.0 -1.3256463675 0.8856327768 -0.5297080535 + HYDROGEN 1.0 -1.6133285173 -2.4949406695 0.4693828554 + HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671508 + HYDROGEN 1.0 0.1971876974 2.8850936970 -0.9565334312 + HYDROGEN 1.0 3.8510866697 0.9859401658 0.1667450097 + HYDROGEN 1.0 2.6441932098 2.9790128381 -0.6534429259 + HYDROGEN 1.0 -3.7732372313 0.0135686813 -0.5053349550 + HYDROGEN 1.0 -4.3372729185 1.1667352311 0.7024878020 + HYDROGEN 1.0 -3.7868328340 1.7361169482 -0.8696048593 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0196421 1.0687486 + 2 STRETCH 1 6 2.6340645 1.3938870 + 3 STRETCH 1 3 2.6104259 1.3813780 + 4 STRETCH 2 7 2.6068832 1.3795033 + 5 STRETCH 2 4 2.6157444 1.3841924 + 6 STRETCH 2 16 2.0204742 1.0691890 + 7 STRETCH 3 4 2.6220596 1.3875343 + 8 STRETCH 3 17 2.0223688 1.0701916 + 9 STRETCH 4 18 2.0238698 1.0709859 + 10 STRETCH 5 20 2.0364054 1.0776194 + 11 STRETCH 5 12 2.8136844 1.4889378 + 12 STRETCH 5 21 2.0419241 1.0805398 + 13 STRETCH 5 19 2.0400156 1.0795299 + 14 STRETCH 6 11 2.7880784 1.4753876 + 15 STRETCH 6 7 2.6282565 1.3908136 + 16 STRETCH 7 13 2.6265476 1.3899092 + 17 STRETCH 8 11 2.2986021 1.2163679 + 18 STRETCH 9 12 2.2907265 1.2122003 + 19 STRETCH 10 14 1.8017066 0.9534221 + 20 STRETCH 10 11 2.5561146 1.3526377 + 21 STRETCH 12 13 2.5859669 1.3684349 + 22 BEND 1 3 17 2.0935168 119.9496753 + 23 BEND 1 3 4 2.0868852 119.5697148 + 24 BEND 1 6 11 2.0292200 116.2657413 + 25 BEND 1 6 7 2.0616562 118.1241996 + 26 BEND 2 7 13 2.0436558 117.0928493 + 27 BEND 2 4 3 2.0956384 120.0712371 + 28 BEND 2 7 6 2.1151467 121.1889780 + 29 BEND 2 4 18 2.0885432 119.6647084 + 30 BEND 3 1 6 2.1154706 121.2075377 + 31 BEND 3 1 15 2.1018979 120.4298799 + 32 BEND 3 4 18 2.0990031 120.2640216 + 33 BEND 4 3 17 2.1027833 120.4806098 + 34 BEND 4 2 16 2.1145975 121.1575105 + 35 BEND 4 2 7 2.0913954 119.8281278 + 36 BEND 5 12 13 1.9276478 110.4460821 + 37 BEND 5 12 9 2.2214284 127.2784692 + 38 BEND 6 11 8 2.1558251 123.5196774 + 39 BEND 6 7 13 2.1233548 121.6592681 + 40 BEND 6 1 15 2.0658168 118.3625817 + 41 BEND 6 11 10 2.0313498 116.3877692 + 42 BEND 7 13 12 2.1543511 123.4352255 + 43 BEND 7 6 11 2.1923069 125.6099313 + 44 BEND 7 2 16 2.0771883 119.0141249 + 45 BEND 8 11 10 2.0960032 120.0921354 + 46 BEND 9 12 13 2.1340844 122.2740303 + 47 BEND 11 10 14 1.9590180 112.2434614 + 48 BEND 12 5 19 1.9113888 109.5145100 + 49 BEND 12 5 21 1.9236478 110.2169010 + 50 BEND 12 5 20 1.9025049 109.0055040 + 51 BEND 19 5 21 1.9058404 109.1966086 + 52 BEND 19 5 20 1.9127167 109.5905960 + 53 BEND 20 5 21 1.9076978 109.3030340 + 54 TORSION 1 6 7 13 3.1120305 178.3062154 + 55 TORSION 1 3 4 18 -3.1387712 -179.8383404 + 56 TORSION 1 6 7 2 0.0205756 1.1788939 + 57 TORSION 1 3 4 2 0.0039757 0.2277899 + 58 TORSION 1 6 11 10 -3.0932919 -177.2325687 + 59 TORSION 1 6 11 8 0.0441892 2.5318555 + 60 TORSION 2 7 6 11 -3.1186550 -178.6857684 + 61 TORSION 2 4 3 17 -3.1376238 -179.7726025 + 62 TORSION 2 7 13 12 -1.7061125 -97.7530461 + 63 TORSION 3 1 6 7 -0.0095107 -0.5449208 + 64 TORSION 3 4 2 16 -3.1378441 -179.7852212 + 65 TORSION 3 4 2 7 0.0068687 0.3935499 + 66 TORSION 3 1 6 11 3.1299405 179.3323813 + 67 TORSION 4 2 7 13 -3.1131279 -178.3690920 + 68 TORSION 4 3 1 15 3.1392216 179.8641493 + 69 TORSION 4 2 7 6 -0.0194701 -1.1155534 + 70 TORSION 4 3 1 6 -0.0025379 -0.1454123 + 71 TORSION 5 12 13 7 -3.0996708 -177.5980548 + 72 TORSION 6 11 10 14 -3.1402061 -179.9205554 + 73 TORSION 6 7 13 12 1.4836561 85.0072341 + 74 TORSION 6 7 2 16 3.1251758 179.0593844 + 75 TORSION 6 1 3 17 3.1390615 179.8549780 + 76 TORSION 7 6 11 10 0.0459777 2.6343307 + 77 TORSION 7 6 11 8 -3.0997265 -177.6012451 + 78 TORSION 7 2 4 18 -3.1335767 -179.5407173 + 79 TORSION 7 6 1 15 3.1319185 179.4457100 + 80 TORSION 7 13 12 9 0.0489737 2.8059836 + 81 TORSION 8 11 10 14 0.0053483 0.3064372 + 82 TORSION 9 12 5 19 -2.1199466 -121.4639942 + 83 TORSION 9 12 5 21 2.0662240 118.3859167 + 84 TORSION 9 12 5 20 -0.0275016 -1.5757281 + 85 TORSION 11 6 1 15 -0.0118157 -0.6769879 + 86 TORSION 11 6 7 13 -0.0272000 -1.5584468 + 87 TORSION 13 12 5 19 1.0291392 58.9653333 + 88 TORSION 13 12 5 21 -1.0678754 -61.1847558 + 89 TORSION 13 12 5 20 3.1215842 178.8535995 + 90 TORSION 13 7 2 16 0.0315180 1.8058457 + 91 TORSION 15 1 3 17 -0.0023642 -0.1354603 + 92 TORSION 16 2 4 18 0.0048958 0.2805115 + 93 TORSION 17 3 4 18 0.0028146 0.1612671 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7628123 * 1.3813780 * 2.3927349 * 5.8561729 + 2 CARB 2.7628123 * 0.0000000 2.4012474 * 1.3841924 * 4.5166205 + 3 CARB 1.3813780 * 2.4012474 * 0.0000000 1.3875343 * 6.4212864 + 4 CARB 2.3927349 * 1.3841924 * 1.3875343 * 0.0000000 5.8503074 + 5 CARB 5.8561729 4.5166205 6.4212864 5.8503074 0.0000000 + 6 CARB 1.3938870 * 2.4134138 * 2.4179466 * 2.7883695 * 4.5219306 + 7 CARB 2.3885079 * 1.3795033 * 2.7656330 * 2.3913565 * 3.6838999 + 8 OXYG 2.7744320 * 4.7879101 4.1557921 4.9892451 5.6471741 + 9 OXYG 4.5043447 3.5145239 4.9906397 4.5721446 2.4233803 * + 10 OXYG 3.6483853 4.2656727 4.8183170 5.0635729 3.5597306 + 11 CARB 2.4371823 * 3.8011421 3.7288301 4.2605299 4.5296132 + 12 CARB 4.5346743 3.2978464 5.0599655 4.5514455 1.4889378 * + 13 OXYG 3.6786099 2.3624902 * 4.1541873 3.6385619 2.3479911 * + 14 HYDR 4.3592792 5.2138254 5.6133603 5.9653762 4.0749052 + 15 HYDR 1.0687486 * 3.8314884 2.1321159 * 3.3657694 6.6059121 + 16 HYDR 3.8318337 1.0691890 * 3.3774431 2.1425680 * 4.3521203 + 17 HYDR 2.1282868 * 3.3734785 1.0701916 * 2.1393949 * 7.4854674 + 18 HYDR 3.3658152 2.1284733 * 2.1377878 * 1.0709859 * 6.6022470 + 19 HYDR 5.9215294 4.9436953 6.6525346 6.2359052 1.0795299 * + 20 HYDR 6.5804192 5.3108754 7.1621654 6.6097323 1.0776194 * + 21 HYDR 6.2964881 4.5423193 6.6834947 5.9237216 1.0805398 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3938870 * 2.3885079 * 2.7744320 * 4.5043447 3.6483853 + 2 CARB 2.4134138 * 1.3795033 * 4.7879101 3.5145239 4.2656727 + 3 CARB 2.4179466 * 2.7656330 * 4.1557921 4.9906397 4.8183170 + 4 CARB 2.7883695 * 2.3913565 * 4.9892451 4.5721446 5.0635729 + 5 CARB 4.5219306 3.6838999 5.6471741 2.4233803 * 3.5597306 + 6 CARB 0.0000000 1.3908136 * 2.3745263 * 3.4280389 2.4042296 * + 7 CARB 1.3908136 * 0.0000000 3.6526096 2.7853285 * 2.8880167 * + 8 OXYG 2.3745263 * 3.6526096 0.0000000 4.7420650 2.2268959 * + 9 OXYG 3.4280389 2.7853285 * 4.7420650 0.0000000 3.3726394 + 10 OXYG 2.4042296 * 2.8880167 * 2.2268959 * 3.3726394 0.0000000 + 11 CARB 1.4753876 * 2.5496528 * 1.2163679 * 3.7282432 1.3526377 * + 12 CARB 3.2756011 2.4290827 * 4.6853822 1.2122003 * 2.9320450 * + 13 OXYG 2.4280557 * 1.3899092 * 4.1949822 2.2613178 * 2.6393828 * + 14 HYDR 3.2359966 3.8376666 2.3296394 * 4.0484438 0.9534221 * + 15 HYDR 2.1214433 * 3.3519095 2.4149366 * 5.2321520 3.9255351 + 16 HYDR 3.3719653 2.1158851 * 5.7277932 3.6444519 4.9015545 + 17 HYDR 3.3838723 3.8357964 4.7804066 5.9678667 5.7486730 + 18 HYDR 3.8593364 3.3597276 6.0364256 5.3405368 6.1143393 + 19 HYDR 4.5340079 3.9208469 5.3062548 3.1090363 3.0957516 + 20 HYDR 5.2712350 4.5067065 6.2247357 2.5748087 * 4.1854324 + 21 HYDR 5.0199538 3.9680914 6.4114797 3.1033117 4.3571058 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4371823 * 4.5346743 3.6786099 4.3592792 1.0687486 * + 2 CARB 3.8011421 3.2978464 2.3624902 * 5.2138254 3.8314884 + 3 CARB 3.7288301 5.0599655 4.1541873 5.6133603 2.1321159 * + 4 CARB 4.2605299 4.5514455 3.6385619 5.9653762 3.3657694 + 5 CARB 4.5296132 1.4889378 * 2.3479911 * 4.0749052 6.6059121 + 6 CARB 1.4753876 * 3.2756011 2.4280557 * 3.2359966 2.1214433 * + 7 CARB 2.5496528 * 2.4290827 * 1.3899092 * 3.8376666 3.3519095 + 8 OXYG 1.2163679 * 4.6853822 4.1949822 2.3296394 * 2.4149366 * + 9 OXYG 3.7282432 1.2122003 * 2.2613178 * 4.0484438 5.2321520 + 10 OXYG 1.3526377 * 2.9320450 * 2.6393828 * 0.9534221 * 3.9255351 + 11 CARB 0.0000000 3.5367260 2.9796170 * 1.9274353 * 2.5830331 * + 12 CARB 3.5367260 0.0000000 1.3684349 * 3.6670016 5.3212132 + 13 OXYG 2.9796170 * 1.3684349 * 0.0000000 3.5368376 4.5423530 + 14 HYDR 1.9274353 * 3.6670016 3.5368376 0.0000000 4.4503887 + 15 HYDR 2.5830331 * 5.3212132 4.5423530 4.4503887 0.0000000 + 16 HYDR 4.6617337 3.3319214 2.5493229 * 5.8528605 4.9004244 + 17 HYDR 4.5654523 6.1087712 5.2243347 6.4859814 2.4569708 * + 18 HYDR 5.3313122 5.3518710 4.4896745 7.0250549 4.2561972 + 19 HYDR 4.2606328 2.1109663 * 2.5984208 * 3.4507825 6.5669383 + 20 HYDR 5.1843782 2.1031510 * 3.2660710 4.5696916 7.2865714 + 21 HYDR 5.2404586 2.1204865 * 2.6260792 * 4.9415441 7.1397729 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8318337 2.1282868 * 3.3658152 5.9215294 6.5804192 + 2 CARB 1.0691890 * 3.3734785 2.1284733 * 4.9436953 5.3108754 + 3 CARB 3.3774431 1.0701916 * 2.1377878 * 6.6525346 7.1621654 + 4 CARB 2.1425680 * 2.1393949 * 1.0709859 * 6.2359052 6.6097323 + 5 CARB 4.3521203 7.4854674 6.6022470 1.0795299 * 1.0776194 * + 6 CARB 3.3719653 3.3838723 3.8593364 4.5340079 5.2712350 + 7 CARB 2.1158851 * 3.8357964 3.3597276 3.9208469 4.5067065 + 8 OXYG 5.7277932 4.7804066 6.0364256 5.3062548 6.2247357 + 9 OXYG 3.6444519 5.9678667 5.3405368 3.1090363 2.5748087 * + 10 OXYG 4.9015545 5.7486730 6.1143393 3.0957516 4.1854324 + 11 CARB 4.6617337 4.5654523 5.3313122 4.2606328 5.1843782 + 12 CARB 3.3319214 6.1087712 5.3518710 2.1109663 * 2.1031510 * + 13 OXYG 2.5493229 * 5.2243347 4.4896745 2.5984208 * 3.2660710 + 14 HYDR 5.8528605 6.4859814 7.0250549 3.4507825 4.5696916 + 15 HYDR 4.9004244 2.4569708 * 4.2561972 6.5669383 7.2865714 + 16 HYDR 0.0000000 4.2684325 2.4674928 * 4.9207225 5.1250795 + 17 HYDR 4.2684325 0.0000000 2.4701495 * 7.7154075 8.2078584 + 18 HYDR 2.4674928 * 2.4701495 * 0.0000000 7.0710118 7.3391939 + 19 HYDR 4.9207225 7.7154075 7.0710118 0.0000000 1.7626018 * + 20 HYDR 5.1250795 8.2078584 7.3391939 1.7626018 * 0.0000000 + 21 HYDR 4.1473032 7.7443270 6.5535954 1.7606959 * 1.7602997 * + + 21 HYDR + + 1 CARB 6.2964881 + 2 CARB 4.5423193 + 3 CARB 6.6834947 + 4 CARB 5.9237216 + 5 CARB 1.0805398 * + 6 CARB 5.0199538 + 7 CARB 3.9680914 + 8 OXYG 6.4114797 + 9 OXYG 3.1033117 + 10 OXYG 4.3571058 + 11 CARB 5.2404586 + 12 CARB 2.1204865 * + 13 OXYG 2.6260792 * + 14 HYDR 4.9415441 + 15 HYDR 7.1397729 + 16 HYDR 4.1473032 + 17 HYDR 7.7443270 + 18 HYDR 6.5535954 + 19 HYDR 1.7606959 * + 20 HYDR 1.7602997 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 47.2 ( 0.8 MIN) + TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 99.81% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 47.3 ( 0.8 MIN) + TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 99.81% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6729785838 -644.6729785838 0.011343200 0.004229045 0.000000000 0.000000000 25909257 594447 + 2 1 0 -644.6743802502 -0.0014016664 0.004947074 0.002296421 0.000000000 0.000000000 24624147 698203 + 3 2 0 -644.6745140558 -0.0001338056 0.001719447 0.001217558 0.000000000 0.000000000 23909511 724696 + 4 3 0 -644.6745508887 -0.0000368329 0.000508334 0.000243536 0.000000000 0.000000000 23089184 749792 + 5 4 0 -644.6745529504 -0.0000020617 0.000273433 0.000130319 0.000000000 0.000000000 21823739 784683 + 6 5 0 -644.6745534685 -0.0000005182 0.000137605 0.000031838 0.000000000 0.000000000 20705440 816463 + 7 6 0 -644.6745535474 -0.0000000789 0.000049223 0.000016572 0.000000000 0.000000000 20035547 834178 + 8 7 0 -644.6745535629 -0.0000000155 0.000023289 0.000005755 0.000000000 0.000000000 18805608 861840 + 9 8 0 -644.6745535659 -0.0000000030 0.000010706 0.000003019 0.000000000 0.000000000 17600753 888239 + 10 9 0 -644.6745535663 -0.0000000004 0.000002504 0.000001362 0.000000000 0.000000000 16189828 921421 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 16.0 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6745535663 AFTER 10 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 16.11 TOTAL CPU TIME = 63.4 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 63.4 SECONDS, CPU UTILIZATION IS 99.86% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 63.5 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 63.6 SECONDS, CPU UTILIZATION IS 99.86% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.36 TOTAL CPU TIME = 66.9 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 67.0 SECONDS, CPU UTILIZATION IS 99.87% + + NSERCH= 2 ENERGY= -644.6745536 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0013246 -0.0008054 0.0002931 + 2 CARBON 6.0 -0.0019710 -0.0013667 -0.0007335 + 3 CARBON 6.0 0.0007884 -0.0003818 -0.0000240 + 4 CARBON 6.0 -0.0001767 0.0008637 0.0003253 + 5 CARBON 6.0 0.0009428 -0.0012748 -0.0067018 + 6 CARBON 6.0 0.0003814 0.0009759 -0.0002247 + 7 CARBON 6.0 0.0039546 0.0020532 -0.0006011 + 8 OXYGEN 8.0 -0.0000213 -0.0002190 0.0008220 + 9 OXYGEN 8.0 0.0037473 0.0023898 0.0106506 + 10 OXYGEN 8.0 -0.0028028 -0.0022156 -0.0010472 + 11 CARBON 6.0 0.0027889 0.0015479 -0.0013745 + 12 CARBON 6.0 -0.0051617 0.0015285 -0.0068165 + 13 OXYGEN 8.0 0.0002079 -0.0050724 0.0020096 + 14 HYDROGEN 1.0 0.0000240 0.0013919 -0.0005547 + 15 HYDROGEN 1.0 -0.0001575 0.0015265 -0.0003579 + 16 HYDROGEN 1.0 0.0009902 -0.0006868 0.0001534 + 17 HYDROGEN 1.0 -0.0010605 -0.0001330 -0.0000600 + 18 HYDROGEN 1.0 -0.0005066 -0.0008581 0.0002995 + 19 HYDROGEN 1.0 -0.0008387 0.0000230 0.0022537 + 20 HYDROGEN 1.0 0.0009409 -0.0002606 -0.0003522 + 21 HYDROGEN 1.0 -0.0007447 0.0009739 0.0020409 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0034339 -0.0016853 + 2 SYM.CRD. 0.9935360 -0.0000245 + 3 SYM.CRD. -0.0026018 -0.0002715 + 4 SYM.CRD. -0.4660563 0.0049562 + 5 SYM.CRD. 1.7033966 0.0009652 + 6 SYM.CRD. -2.4513162 0.0034668 + 7 SYM.CRD. 1.2133139 0.0021272 + 8 SYM.CRD. 1.1805980 0.0014514 + 9 SYM.CRD. 1.5426965 0.0010010 + 10 SYM.CRD. 0.8430383 0.0011485 + 11 SYM.CRD. 0.0689290 0.0014335 + 12 SYM.CRD. 0.2465587 -0.0005549 + 13 SYM.CRD. -2.4971804 0.0009240 + 14 SYM.CRD. 0.2468969 -0.0002121 + 15 SYM.CRD. 1.4732811 -0.0008205 + 16 SYM.CRD. 1.6744322 -0.0023289 + 17 SYM.CRD. 0.3539201 -0.0026679 + 18 SYM.CRD. -0.1287101 -0.0042374 + 19 SYM.CRD. 0.9293511 -0.0025363 + 20 SYM.CRD. -1.3216309 -0.0052978 + 21 SYM.CRD. -0.7469439 -0.0009708 + 22 SYM.CRD. 0.4425017 0.0014846 + 23 SYM.CRD. -2.0014873 -0.0011088 + 24 SYM.CRD. 0.5651932 0.0000867 + 25 SYM.CRD. 0.0217419 0.0024416 + 26 SYM.CRD. 0.5561853 -0.0004024 + 27 SYM.CRD. 2.2063305 0.0019502 + 28 SYM.CRD. 0.8051006 0.0001022 + 29 SYM.CRD. -0.1346321 -0.0025054 + 30 SYM.CRD. -1.8359729 0.0002073 + 31 SYM.CRD. 0.2659736 0.0031784 + 32 SYM.CRD. -0.1192919 0.0020342 + 33 SYM.CRD. 0.3407101 -0.0016280 + 34 SYM.CRD. 0.1069283 0.0020351 + 35 SYM.CRD. -0.7182675 -0.0031363 + 36 SYM.CRD. 0.4097287 -0.0015046 + 37 SYM.CRD. -0.1073366 0.0039168 + 38 SYM.CRD. 0.2854741 -0.0008026 + 39 SYM.CRD. -1.2065077 0.0051226 + 40 SYM.CRD. -0.1817441 -0.0005782 + 41 SYM.CRD. -0.3994581 0.0005953 + 42 SYM.CRD. 0.3452386 0.0023033 + 43 SYM.CRD. -0.1022431 -0.0010410 + 44 SYM.CRD. 0.2497305 -0.0029393 + 45 SYM.CRD. 0.2370729 -0.0012917 + 46 SYM.CRD. 0.2981484 0.0008025 + 47 SYM.CRD. 0.1679913 0.0000627 + 48 SYM.CRD. 2.1352982 0.0019421 + 49 SYM.CRD. 1.3652039 -0.0002939 + 50 SYM.CRD. -0.5321236 -0.0009676 + 51 SYM.CRD. -1.0795106 -0.0002450 + 52 SYM.CRD. -0.2113396 0.0008753 + 53 SYM.CRD. 0.8082687 -0.0015636 + 54 SYM.CRD. -0.3763664 0.0014147 + 55 SYM.CRD. 0.3306513 0.0001136 + 56 SYM.CRD. -0.0038608 0.0002622 + 57 SYM.CRD. 0.2964921 -0.0000067 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0106506 RMS GRADIENT = 0.0024079 + + NSERCH: 2 E= -644.6745535663 GRAD. MAX= 0.0106506 R.M.S.= 0.0024079 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0011868111 + PREDICTED ENERGY CHANGE WAS -0.0013373592 RATIO= 0.887 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.040832 + RADIUS OF STEP TAKEN= 0.04083 CURRENT TRUST RADIUS= 0.11370 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00034493 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0850226041 -0.1990815429 0.3065061716 + CARBON 6.0 0.7379283964 2.0396144668 -0.5980792228 + CARBON 6.0 2.7895723886 0.9569902622 0.0271826756 + CARBON 6.0 2.1118979105 2.0793698316 -0.4286657089 + CARBON 6.0 -3.6261553486 1.0082862221 -0.0935621570 + CARBON 6.0 0.7002613864 -0.2611635364 0.1415642641 + CARBON 6.0 0.0411866262 0.8822673473 -0.3059947298 + OXYGEN 8.0 0.6795214569 -2.5147664864 0.8904338961 + OXYGEN 8.0 -1.9280926993 1.3593014632 1.5853738993 + OXYGEN 8.0 -1.2633568236 -1.6360581927 0.2601033682 + CARBON 6.0 0.0662457957 -1.5546871007 0.4640728036 + CARBON 6.0 -2.2450415082 1.1123258296 0.4479658813 + OXYGEN 8.0 -1.3255868912 0.8953525001 -0.5364508720 + HYDROGEN 1.0 -1.6116040858 -2.4956454051 0.4899246515 + HYDROGEN 1.0 2.5905469482 -1.0748424512 0.6582767754 + HYDROGEN 1.0 0.1963118182 2.8922094958 -0.9529553259 + HYDROGEN 1.0 3.8520783121 0.9824695505 0.1637035989 + HYDROGEN 1.0 2.6475873788 2.9813639123 -0.6509396102 + HYDROGEN 1.0 -3.7681634901 0.0277649934 -0.5247072496 + HYDROGEN 1.0 -4.3348559095 1.1636191374 0.7046178826 + HYDROGEN 1.0 -3.7804620775 1.7521926573 -0.8630746966 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0232026 1.0706328 + 2 STRETCH 1 6 2.6379273 1.3959311 + 3 STRETCH 1 3 2.6122781 1.3823581 + 4 STRETCH 2 7 2.6118001 1.3821052 + 5 STRETCH 2 4 2.6171672 1.3849454 + 6 STRETCH 2 16 2.0231578 1.0706091 + 7 STRETCH 3 4 2.6230978 1.3880837 + 8 STRETCH 3 17 2.0249241 1.0715437 + 9 STRETCH 4 18 2.0264721 1.0723629 + 10 STRETCH 5 20 2.0383445 1.0786455 + 11 STRETCH 5 12 2.8102661 1.4871289 + 12 STRETCH 5 21 2.0434893 1.0813681 + 13 STRETCH 5 19 2.0418437 1.0804972 + 14 STRETCH 6 11 2.7896291 1.4762082 + 15 STRETCH 6 7 2.6335234 1.3936007 + 16 STRETCH 7 13 2.6194023 1.3861281 + 17 STRETCH 8 11 2.2986738 1.2164059 + 18 STRETCH 9 12 2.2795693 1.2062962 + 19 STRETCH 10 14 1.8056370 0.9555020 + 20 STRETCH 10 11 2.5466243 1.3476156 + 21 STRETCH 12 13 2.5783167 1.3643865 + 22 BEND 1 3 17 2.0938356 119.9679404 + 23 BEND 1 3 4 2.0871952 119.5874748 + 24 BEND 1 6 11 2.0255133 116.0533662 + 25 BEND 1 6 7 2.0607697 118.0734037 + 26 BEND 2 7 13 2.0420867 117.0029500 + 27 BEND 2 4 3 2.0958976 120.0860845 + 28 BEND 2 7 6 2.1135757 121.0989688 + 29 BEND 2 4 18 2.0879088 119.6283648 + 30 BEND 3 1 6 2.1163740 121.2592955 + 31 BEND 3 1 15 2.1057724 120.6518704 + 32 BEND 3 4 18 2.0993787 120.2855391 + 33 BEND 4 3 17 2.1021544 120.4445724 + 34 BEND 4 2 16 2.1171483 121.3036641 + 35 BEND 4 2 7 2.0924414 119.8880617 + 36 BEND 5 12 13 1.9305001 110.6095077 + 37 BEND 5 12 9 2.2164071 126.9907713 + 38 BEND 6 11 8 2.1551266 123.4796571 + 39 BEND 6 7 13 2.1264113 121.8343945 + 40 BEND 6 1 15 2.0610382 118.0887893 + 41 BEND 6 11 10 2.0303976 116.3332125 + 42 BEND 7 13 12 2.1484148 123.0951007 + 43 BEND 7 6 11 2.1969023 125.8732301 + 44 BEND 7 2 16 2.0735954 118.8082674 + 45 BEND 8 11 10 2.0976603 120.1870847 + 46 BEND 9 12 13 2.1362526 122.3982590 + 47 BEND 11 10 14 1.9579013 112.1794806 + 48 BEND 12 5 19 1.9079985 109.3202634 + 49 BEND 12 5 21 1.9214627 110.0917033 + 50 BEND 12 5 20 1.9077937 109.3085289 + 51 BEND 19 5 21 1.8981874 108.7581266 + 52 BEND 19 5 20 1.9172903 109.8526403 + 53 BEND 20 5 21 1.9110833 109.4970050 + 54 TORSION 1 6 7 13 3.1060191 177.9617846 + 55 TORSION 1 3 4 18 -3.1391084 -179.8576653 + 56 TORSION 1 6 7 2 0.0166050 0.9513977 + 57 TORSION 1 3 4 2 0.0031694 0.1815945 + 58 TORSION 1 6 11 10 -3.1004908 -177.6450385 + 59 TORSION 1 6 11 8 0.0397435 2.2771365 + 60 TORSION 2 7 6 11 -3.1249785 -179.0480763 + 61 TORSION 2 4 3 17 -3.1377171 -179.7779491 + 62 TORSION 2 7 13 12 -1.7202161 -98.5611196 + 63 TORSION 3 1 6 7 -0.0075647 -0.4334250 + 64 TORSION 3 4 2 16 -3.1363981 -179.7023741 + 65 TORSION 3 4 2 7 0.0057227 0.3278848 + 66 TORSION 3 1 6 11 3.1340197 179.5661006 + 67 TORSION 4 2 7 13 -3.1077119 -178.0587731 + 68 TORSION 4 3 1 15 3.1408117 179.9552522 + 69 TORSION 4 2 7 6 -0.0158708 -0.9093314 + 70 TORSION 4 3 1 6 -0.0021515 -0.1232713 + 71 TORSION 5 12 13 7 -3.0985935 -177.5363283 + 72 TORSION 6 11 10 14 -3.1386341 -179.8304847 + 73 TORSION 6 7 13 12 1.4715209 84.3119384 + 74 TORSION 6 7 2 16 3.1262368 179.1201743 + 75 TORSION 6 1 3 17 3.1387385 179.8364677 + 76 TORSION 7 6 11 10 0.0410928 2.3544449 + 77 TORSION 7 6 11 8 -3.1018581 -177.7233801 + 78 TORSION 7 2 4 18 -3.1351893 -179.6331142 + 79 TORSION 7 6 1 15 3.1326915 179.4900043 + 80 TORSION 7 13 12 9 0.0501808 2.8751468 + 81 TORSION 8 11 10 14 0.0042693 0.2446117 + 82 TORSION 9 12 5 19 -2.1262860 -121.8272152 + 83 TORSION 9 12 5 21 2.0727664 118.7607653 + 84 TORSION 9 12 5 20 -0.0270909 -1.5521931 + 85 TORSION 11 6 1 15 -0.0089094 -0.5104702 + 86 TORSION 11 6 7 13 -0.0355644 -2.0376894 + 87 TORSION 13 12 5 19 1.0228983 58.6077577 + 88 TORSION 13 12 5 21 -1.0612346 -60.8042618 + 89 TORSION 13 12 5 20 3.1220935 178.8827798 + 90 TORSION 13 7 2 16 0.0343958 1.9707326 + 91 TORSION 15 1 3 17 -0.0014837 -0.0850088 + 92 TORSION 16 2 4 18 0.0058752 0.3366269 + 93 TORSION 17 3 4 18 0.0031903 0.1827912 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7649046 * 1.3823581 * 2.3942725 * 5.8510978 + 2 CARB 2.7649046 * 0.0000000 2.4025550 * 1.3849454 * 4.5125827 + 3 CARB 1.3823581 * 2.4025550 * 0.0000000 1.3880837 * 6.4170689 + 4 CARB 2.3942725 * 1.3849454 * 1.3880837 * 0.0000000 5.8467743 + 5 CARB 5.8510978 4.5125827 6.4170689 5.8467743 0.0000000 + 6 CARB 1.3959311 * 2.4170376 * 2.4211985 * 2.7921276 * 4.5149384 + 7 CARB 2.3920155 * 1.3821052 * 2.7695153 * 2.3949839 * 3.6756504 + 8 OXYG 2.7710651 * 4.7918127 4.1533857 4.9897710 5.6496904 + 9 OXYG 4.4910082 3.5125435 4.9845941 4.5712556 2.4135979 * + 10 OXYG 3.6439950 4.2722581 4.8170933 5.0666708 3.5637696 + 11 CARB 2.4367916 * 3.8076670 3.7304026 4.2647444 4.5291959 + 12 CARB 4.5265059 3.2942653 5.0545549 4.5482500 1.4871289 * + 13 OXYG 3.6797581 2.3603451 * 4.1540363 3.6372815 2.3455319 * + 14 HYDR 4.3557889 5.2223211 5.6129473 5.9698442 4.0836761 + 15 HYDR 1.0706328 * 3.8354228 2.1368751 * 3.3704012 6.5993995 + 16 HYDR 3.8353034 1.0706091 * 3.3809384 2.1459399 * 4.3472956 + 17 HYDR 2.1304792 * 3.3757663 1.0715437 * 2.1406353 * 7.4827021 + 18 HYDR 3.3687408 2.1299023 * 2.1396491 * 1.0723629 * 6.6002692 + 19 HYDR 5.9162625 4.9353608 6.6461976 6.2284371 1.0804972 * + 20 HYDR 6.5749742 5.3101345 7.1595456 6.6093544 1.0786455 * + 21 HYDR 6.2912082 4.5352714 6.6775937 5.9174033 1.0813681 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959311 * 2.3920155 * 2.7710651 * 4.4910082 3.6439950 + 2 CARB 2.4170376 * 1.3821052 * 4.7918127 3.5125435 4.2722581 + 3 CARB 2.4211985 * 2.7695153 * 4.1533857 4.9845941 4.8170933 + 4 CARB 2.7921276 * 2.3949839 * 4.9897710 4.5712556 5.0666708 + 5 CARB 4.5149384 3.6756504 5.6496904 2.4135979 * 3.5637696 + 6 CARB 0.0000000 1.3936007 * 2.3748604 * 3.4086270 2.4000382 * + 7 CARB 1.3936007 * 0.0000000 3.6576976 2.7718041 * 2.8921038 * + 8 OXYG 2.3748604 * 3.6576976 0.0000000 4.7213341 2.2235604 * + 9 OXYG 3.4086270 2.7718041 * 4.7213341 0.0000000 3.3422141 + 10 OXYG 2.4000382 * 2.8921038 * 2.2235604 * 3.3422141 0.0000000 + 11 CARB 1.4762082 * 2.5558519 * 1.2164059 * 3.7048659 1.3476156 * + 12 CARB 3.2642249 2.4183099 * 4.6802399 1.2062962 * 2.9244849 * + 13 OXYG 2.4292581 * 1.3861281 * 4.2053979 2.2539748 * 2.6545077 * + 14 HYDR 3.2340356 3.8438912 2.3259470 * 4.0200484 0.9555020 * + 15 HYDR 2.1218494 * 3.3554935 2.4040168 * 5.2156179 3.9148537 + 16 HYDR 3.3757517 2.1171890 * 5.7329717 3.6477413 4.9099238 + 17 HYDR 3.3883718 3.8410353 4.7774380 5.9643546 5.7474914 + 18 HYDR 3.8644696 3.3643006 6.0379272 5.3450007 6.1193195 + 19 HYDR 4.5270540 3.9101353 5.3149781 3.1002084 3.1077792 + 20 HYDR 5.2630259 4.5000272 6.2216580 2.5703175 * 4.1797001 + 21 HYDR 5.0139591 3.9588012 6.4166335 3.0952441 4.3677902 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4367916 * 4.5265059 3.6797581 4.3557889 1.0706328 * + 2 CARB 3.8076670 3.2942653 2.3603451 * 5.2223211 3.8354228 + 3 CARB 3.7304026 5.0545549 4.1540363 5.6129473 2.1368751 * + 4 CARB 4.2647444 4.5482500 3.6372815 5.9698442 3.3704012 + 5 CARB 4.5291959 1.4871289 * 2.3455319 * 4.0836761 6.5993995 + 6 CARB 1.4762082 * 3.2642249 2.4292581 * 3.2340356 2.1218494 * + 7 CARB 2.5558519 * 2.4183099 * 1.3861281 * 3.8438912 3.3554935 + 8 OXYG 1.2164059 * 4.6802399 4.2053979 2.3259470 * 2.4040168 * + 9 OXYG 3.7048659 1.2062962 * 2.2539748 * 4.0200484 5.2156179 + 10 OXYG 1.3476156 * 2.9244849 * 2.6545077 * 0.9555020 * 3.9148537 + 11 CARB 0.0000000 3.5292020 2.9901404 * 1.9238636 * 2.5768318 * + 12 CARB 3.5292020 0.0000000 1.3643865 * 3.6633946 5.3113888 + 13 OXYG 2.9901404 * 1.3643865 * 0.0000000 3.5544506 4.5436931 + 14 HYDR 1.9238636 * 3.6633946 3.5544506 0.0000000 4.4390423 + 15 HYDR 2.5768318 * 5.3113888 4.5436931 4.4390423 0.0000000 + 16 HYDR 4.6690229 3.3302811 2.5450127 * 5.8633986 4.9057040 + 17 HYDR 4.5672654 6.1051239 5.2255165 6.4850235 2.4634522 * + 18 HYDR 5.3368845 5.3515151 4.4889492 7.0313522 4.2626413 + 19 HYDR 4.2643329 2.1076683 * 2.5921085 * 3.4709979 6.5611274 + 20 HYDR 5.1784889 2.1061399 * 3.2661780 4.5664440 7.2783283 + 21 HYDR 5.2434660 2.1179644 * 2.6205477 * 4.9576890 7.1341709 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8353034 2.1304792 * 3.3687408 5.9162625 6.5749742 + 2 CARB 1.0706091 * 3.3757663 2.1299023 * 4.9353608 5.3101345 + 3 CARB 3.3809384 1.0715437 * 2.1396491 * 6.6461976 7.1595456 + 4 CARB 2.1459399 * 2.1406353 * 1.0723629 * 6.2284371 6.6093544 + 5 CARB 4.3472956 7.4827021 6.6002692 1.0804972 * 1.0786455 * + 6 CARB 3.3757517 3.3883718 3.8644696 4.5270540 5.2630259 + 7 CARB 2.1171890 * 3.8410353 3.3643006 3.9101353 4.5000272 + 8 OXYG 5.7329717 4.7774380 6.0379272 5.3149781 6.2216580 + 9 OXYG 3.6477413 5.9643546 5.3450007 3.1002084 2.5703175 * + 10 OXYG 4.9099238 5.7474914 6.1193195 3.1077792 4.1797001 + 11 CARB 4.6690229 4.5672654 5.3368845 4.2643329 5.1784889 + 12 CARB 3.3302811 6.1051239 5.3515151 2.1076683 * 2.1061399 * + 13 OXYG 2.5450127 * 5.2255165 4.4889492 2.5921085 * 3.2661780 + 14 HYDR 5.8633986 6.4850235 7.0313522 3.4709979 4.5664440 + 15 HYDR 4.9057040 2.4634522 * 4.2626413 6.5611274 7.2783283 + 16 HYDR 0.0000000 4.2730156 2.4714194 * 4.9097356 5.1251395 + 17 HYDR 4.2730156 0.0000000 2.4718456 * 7.7106067 8.2067835 + 18 HYDR 2.4714194 * 2.4718456 * 0.0000000 7.0641022 7.3414063 + 19 HYDR 4.9097356 7.7106067 7.0641022 0.0000000 1.7670725 * + 20 HYDR 5.1251395 8.2067835 7.3414063 1.7670725 * 0.0000000 + 21 HYDR 4.1379279 7.7396654 6.5479526 1.7573544 * 1.7639250 * + + 21 HYDR + + 1 CARB 6.2912082 + 2 CARB 4.5352714 + 3 CARB 6.6775937 + 4 CARB 5.9174033 + 5 CARB 1.0813681 * + 6 CARB 5.0139591 + 7 CARB 3.9588012 + 8 OXYG 6.4166335 + 9 OXYG 3.0952441 + 10 OXYG 4.3677902 + 11 CARB 5.2434660 + 12 CARB 2.1179644 * + 13 OXYG 2.6205477 * + 14 HYDR 4.9576890 + 15 HYDR 7.1341709 + 16 HYDR 4.1379279 + 17 HYDR 7.7396654 + 18 HYDR 6.5479526 + 19 HYDR 1.7573544 * + 20 HYDR 1.7639250 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 66.9 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 67.0 SECONDS, CPU UTILIZATION IS 99.87% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 67.0 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 67.1 SECONDS, CPU UTILIZATION IS 99.85% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6744386063 -644.6744386063 0.005326936 0.002541773 0.000000000 0.000000000 25935017 593883 + 2 1 0 -644.6748245137 -0.0003859074 0.003176677 0.000920877 0.000000000 0.000000000 24050993 719941 + 3 2 0 -644.6748672452 -0.0000427315 0.000722500 0.000182247 0.000000000 0.000000000 23177240 747190 + 4 3 0 -644.6748701784 -0.0000029332 0.000230319 0.000094519 0.000000000 0.000000000 22139437 777017 + 5 4 0 -644.6748707815 -0.0000006031 0.000191819 0.000051067 0.000000000 0.000000000 20703097 814560 + 6 5 0 -644.6748708962 -0.0000001147 0.000058397 0.000015208 0.000000000 0.000000000 19997527 832709 + 7 6 0 -644.6748709123 -0.0000000161 0.000025674 0.000005980 0.000000000 0.000000000 18693822 865199 + 8 7 0 -644.6748709151 -0.0000000027 0.000009599 0.000002598 0.000000000 0.000000000 17747693 885456 + 9 8 0 -644.6748709160 -0.0000000010 0.000004541 0.000001378 0.000000000 0.000000000 16359237 916403 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 14.2 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6748709160 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 14.29 TOTAL CPU TIME = 81.3 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 81.3 SECONDS, CPU UTILIZATION IS 99.88% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 81.4 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 81.5 SECONDS, CPU UTILIZATION IS 99.88% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.37 TOTAL CPU TIME = 84.8 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 84.9 SECONDS, CPU UTILIZATION IS 99.88% + + NSERCH= 3 ENERGY= -644.6748709 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002417 -0.0005554 0.0001595 + 2 CARBON 6.0 -0.0009689 0.0002654 -0.0008308 + 3 CARBON 6.0 0.0005352 0.0001555 -0.0002162 + 4 CARBON 6.0 0.0002071 0.0004249 0.0004028 + 5 CARBON 6.0 0.0018622 -0.0005752 -0.0039986 + 6 CARBON 6.0 -0.0010987 -0.0009990 0.0002080 + 7 CARBON 6.0 -0.0019320 0.0024745 -0.0005612 + 8 OXYGEN 8.0 -0.0002520 0.0002997 0.0007151 + 9 OXYGEN 8.0 0.0002667 -0.0000153 0.0005808 + 10 OXYGEN 8.0 0.0018390 0.0002137 -0.0007539 + 11 CARBON 6.0 -0.0006159 -0.0003850 -0.0014930 + 12 CARBON 6.0 0.0008260 0.0026926 -0.0013788 + 13 OXYGEN 8.0 0.0002913 -0.0038370 0.0039264 + 14 HYDROGEN 1.0 -0.0003002 -0.0007219 0.0000408 + 15 HYDROGEN 1.0 0.0000421 0.0000125 0.0001568 + 16 HYDROGEN 1.0 0.0001571 -0.0000014 -0.0001538 + 17 HYDROGEN 1.0 -0.0000380 -0.0000311 0.0000783 + 18 HYDROGEN 1.0 -0.0000450 0.0000528 0.0000334 + 19 HYDROGEN 1.0 -0.0002792 -0.0003056 0.0014566 + 20 HYDROGEN 1.0 0.0001073 -0.0000417 0.0003102 + 21 HYDROGEN 1.0 -0.0003626 0.0008770 0.0013175 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0039276 0.0013447 + 2 SYM.CRD. 0.9948052 -0.0025910 + 3 SYM.CRD. -0.0052059 0.0003746 + 4 SYM.CRD. -0.4751146 0.0036105 + 5 SYM.CRD. 1.6978433 -0.0024061 + 6 SYM.CRD. -2.4550922 0.0012919 + 7 SYM.CRD. 1.2088198 0.0010643 + 8 SYM.CRD. 1.1776092 0.0004810 + 9 SYM.CRD. 1.5421928 -0.0002492 + 10 SYM.CRD. 0.8418503 -0.0004490 + 11 SYM.CRD. 0.0671494 -0.0007598 + 12 SYM.CRD. 0.2474597 0.0010650 + 13 SYM.CRD. -2.4999906 0.0000628 + 14 SYM.CRD. 0.2467198 0.0002023 + 15 SYM.CRD. 1.4731051 0.0004145 + 16 SYM.CRD. 1.6776719 0.0005065 + 17 SYM.CRD. 0.3557929 0.0000490 + 18 SYM.CRD. -0.1235059 -0.0002569 + 19 SYM.CRD. 0.9311276 0.0003708 + 20 SYM.CRD. -1.3173565 -0.0012844 + 21 SYM.CRD. -0.7466839 -0.0006335 + 22 SYM.CRD. 0.4417675 -0.0001335 + 23 SYM.CRD. -2.0006230 0.0003311 + 24 SYM.CRD. 0.5651944 0.0002272 + 25 SYM.CRD. 0.0166855 0.0009330 + 26 SYM.CRD. 0.5573426 -0.0001911 + 27 SYM.CRD. 2.2076371 -0.0011500 + 28 SYM.CRD. 0.8063844 -0.0011694 + 29 SYM.CRD. -0.1285585 0.0006328 + 30 SYM.CRD. -1.8373674 0.0009188 + 31 SYM.CRD. 0.2658724 -0.0006569 + 32 SYM.CRD. -0.1195823 -0.0019646 + 33 SYM.CRD. 0.3418093 0.0003015 + 34 SYM.CRD. 0.1042712 -0.0009520 + 35 SYM.CRD. -0.7146574 -0.0003190 + 36 SYM.CRD. 0.4122152 -0.0001794 + 37 SYM.CRD. -0.1102460 -0.0004603 + 38 SYM.CRD. 0.2843976 -0.0019041 + 39 SYM.CRD. -1.2102256 0.0014918 + 40 SYM.CRD. -0.1794967 0.0003290 + 41 SYM.CRD. -0.4000989 -0.0000004 + 42 SYM.CRD. 0.3435379 0.0014890 + 43 SYM.CRD. -0.1007161 0.0000588 + 44 SYM.CRD. 0.2532425 -0.0003517 + 45 SYM.CRD. 0.2367267 0.0002600 + 46 SYM.CRD. 0.2955548 -0.0004871 + 47 SYM.CRD. 0.1677929 0.0000865 + 48 SYM.CRD. 2.1320710 0.0012730 + 49 SYM.CRD. 1.3663407 -0.0005521 + 50 SYM.CRD. -0.5303517 0.0000951 + 51 SYM.CRD. -1.0784271 -0.0003677 + 52 SYM.CRD. -0.2126720 0.0008239 + 53 SYM.CRD. 0.8151101 -0.0015404 + 54 SYM.CRD. -0.3794539 0.0013446 + 55 SYM.CRD. 0.3305809 0.0000419 + 56 SYM.CRD. -0.0044265 0.0002325 + 57 SYM.CRD. 0.2964388 -0.0000010 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0039986 RMS GRADIENT = 0.0011863 + + NSERCH: 3 E= -644.6748709160 GRAD. MAX= 0.0039986 R.M.S.= 0.0011863 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0003173497 + PREDICTED ENERGY CHANGE WAS -0.0002563340 RATIO= 1.238 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.054910 + RADIUS OF STEP TAKEN= 0.05491 CURRENT TRUST RADIUS= 0.05774 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00089710 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.18772 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0895833597 -0.2007946260 0.2979941878 + CARBON 6.0 0.7478551821 2.0451421690 -0.5951473789 + CARBON 6.0 2.7978497463 0.9524813550 0.0180462912 + CARBON 6.0 2.1225968829 2.0787429424 -0.4312551354 + CARBON 6.0 -3.6293992099 1.0027560600 -0.0990676458 + CARBON 6.0 0.7027105069 -0.2564537256 0.1392643801 + CARBON 6.0 0.0448372124 0.8890206530 -0.3064793335 + OXYGEN 8.0 0.6713522669 -2.5101351773 0.8905538299 + OXYGEN 8.0 -1.9379316373 1.3174288748 1.5861960637 + OXYGEN 8.0 -1.2703257159 -1.6094695483 0.2844937235 + CARBON 6.0 0.0614095220 -1.5448553667 0.4701601512 + CARBON 6.0 -2.2480099739 1.0967948532 0.4439339378 + OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785600 + HYDROGEN 1.0 -1.6262770959 -2.4640544526 0.5200707240 + HYDROGEN 1.0 2.5896905662 -1.0816665671 0.6475998251 + HYDROGEN 1.0 0.2061200674 2.8998818699 -0.9472444777 + HYDROGEN 1.0 3.8618411594 0.9738419956 0.1499066397 + HYDROGEN 1.0 2.6612074555 2.9798459526 -0.6537355730 + HYDROGEN 1.0 -3.7643346581 0.0341422316 -0.5609558949 + HYDROGEN 1.0 -4.3441971308 1.1374171909 0.6976679105 + HYDROGEN 1.0 -3.7806118120 1.7597720302 -0.8577248480 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0249776 1.0715721 + 2 STRETCH 1 6 2.6400151 1.3970359 + 3 STRETCH 1 3 2.6116926 1.3820483 + 4 STRETCH 2 7 2.6145098 1.3835391 + 5 STRETCH 2 4 2.6170518 1.3848843 + 6 STRETCH 2 16 2.0247682 1.0714613 + 7 STRETCH 3 4 2.6227759 1.3879133 + 8 STRETCH 3 17 2.0264359 1.0723438 + 9 STRETCH 4 18 2.0279019 1.0731195 + 10 STRETCH 5 20 2.0386783 1.0788222 + 11 STRETCH 5 12 2.8105062 1.4872559 + 12 STRETCH 5 21 2.0453603 1.0823582 + 13 STRETCH 5 19 2.0438425 1.0815549 + 14 STRETCH 6 11 2.7906191 1.4767321 + 15 STRETCH 6 7 2.6345222 1.3941292 + 16 STRETCH 7 13 2.6227160 1.3878816 + 17 STRETCH 8 11 2.2993595 1.2167687 + 18 STRETCH 9 12 2.2752102 1.2039895 + 19 STRETCH 10 14 1.8051713 0.9552556 + 20 STRETCH 10 11 2.5438869 1.3461671 + 21 STRETCH 12 13 2.5807289 1.3656630 + 22 BEND 1 3 17 2.0946246 120.0131514 + 23 BEND 1 3 4 2.0867852 119.5639824 + 24 BEND 1 6 11 2.0268539 116.1301762 + 25 BEND 1 6 7 2.0624086 118.1673097 + 26 BEND 2 7 13 2.0430772 117.0597028 + 27 BEND 2 4 3 2.0962238 120.1047752 + 28 BEND 2 7 6 2.1100716 120.8981943 + 29 BEND 2 4 18 2.0875650 119.6086667 + 30 BEND 3 1 6 2.1164524 121.2637882 + 31 BEND 3 1 15 2.1093276 120.8555712 + 32 BEND 3 4 18 2.0993965 120.2865577 + 33 BEND 4 3 17 2.1017740 120.4227815 + 34 BEND 4 2 16 2.1193287 121.4285882 + 35 BEND 4 2 7 2.0943851 119.9994293 + 36 BEND 5 12 13 1.9356361 110.9037806 + 37 BEND 5 12 9 2.2107788 126.6682941 + 38 BEND 6 11 8 2.1553978 123.4951992 + 39 BEND 6 7 13 2.1287789 121.9700491 + 40 BEND 6 1 15 2.0574008 117.8803804 + 41 BEND 6 11 10 2.0270491 116.1413595 + 42 BEND 7 13 12 2.1491452 123.1369518 + 43 BEND 7 6 11 2.1939162 125.7021374 + 44 BEND 7 2 16 2.0694655 118.5716408 + 45 BEND 8 11 10 2.1007355 120.3632775 + 46 BEND 9 12 13 2.1367422 122.4263071 + 47 BEND 11 10 14 1.9579524 112.1824066 + 48 BEND 12 5 19 1.9054346 109.1733579 + 49 BEND 12 5 21 1.9192553 109.9652293 + 50 BEND 12 5 20 1.9154591 109.7477207 + 51 BEND 19 5 21 1.8855780 108.0356596 + 52 BEND 19 5 20 1.9225220 110.1523952 + 53 BEND 20 5 21 1.9153589 109.7419825 + 54 TORSION 1 6 7 13 3.0961543 177.3965743 + 55 TORSION 1 3 4 18 -3.1397141 -179.8923671 + 56 TORSION 1 6 7 2 0.0100303 0.5746941 + 57 TORSION 1 3 4 2 0.0017448 0.0999693 + 58 TORSION 1 6 11 10 -3.1127800 -178.3491578 + 59 TORSION 1 6 11 8 0.0313800 1.7979416 + 60 TORSION 2 7 6 11 -3.1356236 -179.6579977 + 61 TORSION 2 4 3 17 -3.1380006 -179.7941887 + 62 TORSION 2 7 13 12 -1.7455189 -100.0108688 + 63 TORSION 3 1 6 7 -0.0043480 -0.2491239 + 64 TORSION 3 4 2 16 -3.1339523 -179.5622406 + 65 TORSION 3 4 2 7 0.0038753 0.2220381 + 66 TORSION 3 1 6 11 3.1409180 179.9613473 + 67 TORSION 4 2 7 13 -3.0986638 -177.5403581 + 68 TORSION 4 3 1 15 -3.1397396 -179.8938306 + 69 TORSION 4 2 7 6 -0.0099083 -0.5677029 + 70 TORSION 4 3 1 6 -0.0014544 -0.0833318 + 71 TORSION 5 12 13 7 -3.0962713 -177.4032804 + 72 TORSION 6 11 10 14 -3.1359784 -179.6783259 + 73 TORSION 6 7 13 12 1.4495191 83.0513248 + 74 TORSION 6 7 2 16 3.1280262 179.2226992 + 75 TORSION 6 1 3 17 3.1382986 179.8112661 + 76 TORSION 7 6 11 10 0.0328005 1.8793294 + 77 TORSION 7 6 11 8 -3.1062248 -177.9735712 + 78 TORSION 7 2 4 18 -3.1378502 -179.7855735 + 79 TORSION 7 6 1 15 3.1340325 179.5668339 + 80 TORSION 7 13 12 9 0.0529014 3.0310262 + 81 TORSION 8 11 10 14 0.0031329 0.1795026 + 82 TORSION 9 12 5 19 -2.1352391 -122.3401899 + 83 TORSION 9 12 5 21 2.0821053 119.2958442 + 84 TORSION 9 12 5 20 -0.0265005 -1.5183654 + 85 TORSION 11 6 1 15 -0.0038868 -0.2226950 + 86 TORSION 11 6 7 13 -0.0494996 -2.8361176 + 87 TORSION 13 12 5 19 1.0143303 58.1168452 + 88 TORSION 13 12 5 21 -1.0515106 -60.2471207 + 89 TORSION 13 12 5 20 3.1230689 178.9386697 + 90 TORSION 13 7 2 16 0.0392707 2.2500441 + 91 TORSION 15 1 3 17 0.0000134 0.0007672 + 92 TORSION 16 2 4 18 0.0075075 0.4301478 + 93 TORSION 17 3 4 18 0.0037258 0.2134749 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7644472 * 1.3820483 * 2.3935718 * 5.8577260 + 2 CARB 2.7644472 * 0.0000000 2.4025802 * 1.3848843 * 4.5269217 + 3 CARB 1.3820483 * 2.4025802 * 0.0000000 1.3879133 * 6.4285125 + 4 CARB 2.3935718 * 1.3848843 * 1.3879133 * 0.0000000 5.8611906 + 5 CARB 5.8577260 4.5269217 6.4285125 5.8611906 0.0000000 + 6 CARB 1.3970359 * 2.4163490 * 2.4219468 * 2.7919014 * 4.5176970 + 7 CARB 2.3945923 * 1.3835391 * 2.7728004 * 2.3975182 * 3.6818431 + 8 OXYG 2.7740873 * 4.7920468 4.1560768 4.9911013 5.6405867 + 9 OXYG 4.4928102 3.5357145 5.0019902 4.5975646 2.4083595 * + 10 OXYG 3.6432865 4.2664985 4.8150429 5.0623247 3.5406313 + 11 CARB 2.4391862 * 3.8071210 3.7321847 4.2651504 4.5206651 + 12 CARB 4.5298734 3.3097221 5.0658570 4.5642505 1.4872559 * + 13 OXYG 3.6845012 2.3637798 * 4.1587887 3.6411109 2.3508191 * + 14 HYDR 4.3565218 5.2166148 5.6122762 5.9662455 4.0514942 + 15 HYDR 1.0715721 * 3.8358455 2.1394919 * 3.3719865 6.6014701 + 16 HYDR 3.8356548 1.0714613 * 3.3824869 2.1478821 * 4.3623043 + 17 HYDR 2.1313373 * 3.3763439 1.0723438 * 2.1409170 * 7.4954324 + 18 HYDR 3.3688304 2.1302630 * 2.1401330 * 1.0731195 * 6.6172708 + 19 HYDR 5.9212623 4.9401566 6.6513799 6.2332317 1.0815549 * + 20 HYDR 6.5836222 5.3314475 7.1766929 6.6317408 1.0788222 * + 21 HYDR 6.2959272 4.5450409 6.6854207 5.9271824 1.0823582 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3970359 * 2.3945923 * 2.7740873 * 4.4928102 3.6432865 + 2 CARB 2.4163490 * 1.3835391 * 4.7920468 3.5357145 4.2664985 + 3 CARB 2.4219468 * 2.7728004 * 4.1560768 5.0019902 4.8150429 + 4 CARB 2.7919014 * 2.3975182 * 4.9911013 4.5975646 5.0623247 + 5 CARB 4.5176970 3.6818431 5.6405867 2.4083595 * 3.5406313 + 6 CARB 0.0000000 1.3941292 * 2.3758155 * 3.3976034 2.3967927 * + 7 CARB 1.3941292 * 0.0000000 3.6578231 2.7743695 * 2.8846761 * + 8 OXYG 2.3758155 * 3.6578231 0.0000000 4.6842851 2.2245496 * + 9 OXYG 3.3976034 2.7743695 * 4.6842851 0.0000000 3.2721340 + 10 OXYG 2.3967927 * 2.8846761 * 2.2245496 * 3.2721340 0.0000000 + 11 CARB 1.4767321 * 2.5548378 * 1.2167687 * 3.6654566 1.3461671 * + 12 CARB 3.2604994 2.4214538 * 4.6617689 1.2039895 * 2.8818665 * + 13 OXYG 2.4328508 * 1.3878816 * 4.2072261 2.2534331 * 2.6485532 * + 14 HYDR 3.2315163 3.8365246 2.3277633 * 3.9412394 0.9552556 * + 15 HYDR 2.1213380 * 3.3571050 2.4040738 * 5.2092211 3.9128184 + 16 HYDR 3.3748419 2.1166377 * 5.7325586 3.6768786 4.9021752 + 17 HYDR 3.3902577 3.8451270 4.7818275 5.9848428 5.7472384 + 18 HYDR 3.8649961 3.3671250 6.0402191 5.3789409 6.1154758 + 19 HYDR 4.5309212 3.9122073 5.3155947 3.0972301 3.1042431 + 20 HYDR 5.2655453 4.5092832 6.2046417 2.5713810 * 4.1430406 + 21 HYDR 5.0159080 3.9618354 6.4115965 3.0925535 4.3540772 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4391862 * 4.5298734 3.6845012 4.3565218 1.0715721 * + 2 CARB 3.8071210 3.3097221 2.3637798 * 5.2166148 3.8358455 + 3 CARB 3.7321847 5.0658570 4.1587887 5.6122762 2.1394919 * + 4 CARB 4.2651504 4.5642505 3.6411109 5.9662455 3.3719865 + 5 CARB 4.5206651 1.4872559 * 2.3508191 * 4.0514942 6.6014701 + 6 CARB 1.4767321 * 3.2604994 2.4328508 * 3.2315163 2.1213380 * + 7 CARB 2.5548378 * 2.4214538 * 1.3878816 * 3.8365246 3.3571050 + 8 OXYG 1.2167687 * 4.6617689 4.2072261 2.3277633 * 2.4040738 * + 9 OXYG 3.6654566 1.2039895 * 2.2534331 * 3.9412394 5.2092211 + 10 OXYG 1.3461671 * 2.8818665 * 2.6485532 * 0.9552556 * 3.9128184 + 11 CARB 0.0000000 3.5089061 2.9914156 * 1.9224214 * 2.5764770 * + 12 CARB 3.5089061 0.0000000 1.3656630 * 3.6155216 5.3094746 + 13 OXYG 2.9914156 * 1.3656630 * 0.0000000 3.5467228 4.5469371 + 14 HYDR 1.9224214 * 3.6155216 3.5467228 0.0000000 4.4386533 + 15 HYDR 2.5764770 * 5.3094746 4.5469371 4.4386533 0.0000000 + 16 HYDR 4.6675118 3.3480225 2.5448545 * 5.8551265 4.9068997 + 17 HYDR 4.5705229 6.1181574 5.2310397 6.4865704 2.4680318 * + 18 HYDR 5.3380720 5.3713290 4.4927129 7.0282570 4.2654979 + 19 HYDR 4.2652963 2.1067213 * 2.5927021 * 3.4613430 6.5634802 + 20 HYDR 5.1629174 2.1118787 * 3.2741446 4.5154433 7.2804971 + 21 HYDR 5.2387946 2.1172441 * 2.6209069 * 4.9376299 7.1358621 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8356548 2.1313373 * 3.3688304 5.9212623 6.5836222 + 2 CARB 1.0714613 * 3.3763439 2.1302630 * 4.9401566 5.3314475 + 3 CARB 3.3824869 1.0723438 * 2.1401330 * 6.6513799 7.1766929 + 4 CARB 2.1478821 * 2.1409170 * 1.0731195 * 6.2332317 6.6317408 + 5 CARB 4.3623043 7.4954324 6.6172708 1.0815549 * 1.0788222 * + 6 CARB 3.3748419 3.3902577 3.8649961 4.5309212 5.2655453 + 7 CARB 2.1166377 * 3.8451270 3.3671250 3.9122073 4.5092832 + 8 OXYG 5.7325586 4.7818275 6.0402191 5.3155947 6.2046417 + 9 OXYG 3.6768786 5.9848428 5.3789409 3.0972301 2.5713810 * + 10 OXYG 4.9021752 5.7472384 6.1154758 3.1042431 4.1430406 + 11 CARB 4.6675118 4.5705229 5.3380720 4.2652963 5.1629174 + 12 CARB 3.3480225 6.1181574 5.3713290 2.1067213 * 2.1118787 * + 13 OXYG 2.5448545 * 5.2310397 4.4927129 2.5927021 * 3.2741446 + 14 HYDR 5.8551265 6.4865704 7.0282570 3.4613430 4.5154433 + 15 HYDR 4.9068997 2.4680318 * 4.2654979 6.5634802 7.2804971 + 16 HYDR 0.0000000 4.2752388 2.4738625 * 4.9118421 5.1495053 + 17 HYDR 4.2752388 0.0000000 2.4721274 * 7.7166650 8.2259263 + 18 HYDR 2.4738625 * 2.4721274 * 0.0000000 7.0691845 7.3686178 + 19 HYDR 4.9118421 7.7166650 7.0691845 0.0000000 1.7713244 * + 20 HYDR 5.1495053 8.2259263 7.3686178 1.7713244 * 0.0000000 + 21 HYDR 4.1475168 7.7485544 6.5595143 1.7510383 * 1.7675408 * + + 21 HYDR + + 1 CARB 6.2959272 + 2 CARB 4.5450409 + 3 CARB 6.6854207 + 4 CARB 5.9271824 + 5 CARB 1.0823582 * + 6 CARB 5.0159080 + 7 CARB 3.9618354 + 8 OXYG 6.4115965 + 9 OXYG 3.0925535 + 10 OXYG 4.3540772 + 11 CARB 5.2387946 + 12 CARB 2.1172441 * + 13 OXYG 2.6209069 * + 14 HYDR 4.9376299 + 15 HYDR 7.1358621 + 16 HYDR 4.1475168 + 17 HYDR 7.7485544 + 18 HYDR 6.5595143 + 19 HYDR 1.7510383 * + 20 HYDR 1.7675408 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 84.8 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 84.9 SECONDS, CPU UTILIZATION IS 99.88% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 84.9 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 85.0 SECONDS, CPU UTILIZATION IS 99.88% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6740745667 -644.6740745667 0.009108434 0.004075605 0.000000000 0.000000000 25940472 593798 + 2 1 0 -644.6750117780 -0.0009372114 0.004779646 0.001481076 0.000000000 0.000000000 24280502 713651 + 3 2 0 -644.6751247081 -0.0001129301 0.000527497 0.000314486 0.000000000 0.000000000 23437337 741375 + 4 3 0 -644.6751277708 -0.0000030627 0.000466469 0.000137570 0.000000000 0.000000000 22028077 781805 + 5 4 0 -644.6751288009 -0.0000010300 0.000133472 0.000032251 0.000000000 0.000000000 21597704 794193 + 6 5 0 -644.6751289071 -0.0000001062 0.000107421 0.000015939 0.000000000 0.000000000 20129864 829970 + 7 6 0 -644.6751289289 -0.0000000218 0.000021203 0.000007217 0.000000000 0.000000000 19483076 846790 + 8 7 0 -644.6751289327 -0.0000000038 0.000008992 0.000003396 0.000000000 0.000000000 17709900 888890 + 9 8 0 -644.6751289338 -0.0000000010 0.000005290 0.000001550 0.000000000 0.000000000 17027370 903578 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 14.4 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6751289338 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 14.50 TOTAL CPU TIME = 99.4 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 99.4 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 99.6 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 99.6 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.37 TOTAL CPU TIME = 102.9 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.0 SECONDS, CPU UTILIZATION IS 99.90% + + NSERCH= 4 ENERGY= -644.6751289 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0009802 0.0003755 -0.0002404 + 2 CARBON 6.0 0.0009664 0.0005862 -0.0001679 + 3 CARBON 6.0 -0.0002502 0.0003862 -0.0003742 + 4 CARBON 6.0 0.0003998 -0.0002903 0.0005436 + 5 CARBON 6.0 0.0009293 0.0002110 -0.0000081 + 6 CARBON 6.0 -0.0009576 -0.0010501 0.0001825 + 7 CARBON 6.0 -0.0026424 0.0021753 -0.0006718 + 8 OXYGEN 8.0 0.0004597 -0.0000359 0.0010829 + 9 OXYGEN 8.0 -0.0014329 -0.0009333 -0.0030589 + 10 OXYGEN 8.0 0.0025940 0.0011986 -0.0004895 + 11 CARBON 6.0 -0.0026521 -0.0011218 -0.0016541 + 12 CARBON 6.0 0.0020361 0.0031232 0.0006189 + 13 OXYGEN 8.0 -0.0001175 -0.0042980 0.0032645 + 14 HYDROGEN 1.0 0.0000124 -0.0005165 -0.0000674 + 15 HYDROGEN 1.0 -0.0000055 -0.0007648 0.0003976 + 16 HYDROGEN 1.0 -0.0005042 0.0002542 -0.0003272 + 17 HYDROGEN 1.0 0.0005623 0.0000586 0.0001626 + 18 HYDROGEN 1.0 0.0002651 0.0005188 -0.0001317 + 19 HYDROGEN 1.0 0.0000969 -0.0004122 0.0002784 + 20 HYDROGEN 1.0 -0.0006570 0.0000244 0.0003706 + 21 HYDROGEN 1.0 -0.0000829 0.0005113 0.0002896 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.0323852 0.0001335 + 2 SYM.CRD. 0.9787975 -0.0015921 + 3 SYM.CRD. 0.0543054 0.0010487 + 4 SYM.CRD. -0.3584060 0.0022167 + 5 SYM.CRD. 1.7782332 0.0011252 + 6 SYM.CRD. -2.3189651 0.0005625 + 7 SYM.CRD. 1.3848855 0.0004741 + 8 SYM.CRD. 1.1856069 0.0006045 + 9 SYM.CRD. 1.5314182 -0.0003941 + 10 SYM.CRD. 0.8362101 -0.0007356 + 11 SYM.CRD. 0.0753105 -0.0012837 + 12 SYM.CRD. 0.1767380 0.0004105 + 13 SYM.CRD. -2.5429857 -0.0007815 + 14 SYM.CRD. 0.2325145 0.0001531 + 15 SYM.CRD. 1.4578731 0.0001266 + 16 SYM.CRD. 1.6550190 0.0012664 + 17 SYM.CRD. 0.2278354 0.0019185 + 18 SYM.CRD. -0.1272357 0.0008474 + 19 SYM.CRD. 0.9044280 0.0015508 + 20 SYM.CRD. -1.3854923 0.0008373 + 21 SYM.CRD. -0.7910234 -0.0002570 + 22 SYM.CRD. -0.3763620 -0.0004821 + 23 SYM.CRD. -1.7365054 0.0003893 + 24 SYM.CRD. 0.4373058 0.0007592 + 25 SYM.CRD. -0.0254491 -0.0001609 + 26 SYM.CRD. 0.5537910 0.0000604 + 27 SYM.CRD. 1.4593932 -0.0017842 + 28 SYM.CRD. 0.8839218 -0.0007897 + 29 SYM.CRD. 0.1635448 0.0004925 + 30 SYM.CRD. -1.5403746 0.0006474 + 31 SYM.CRD. 1.0362311 -0.0013739 + 32 SYM.CRD. 0.0823575 -0.0025022 + 33 SYM.CRD. 0.2306453 0.0003519 + 34 SYM.CRD. 0.1200989 -0.0020567 + 35 SYM.CRD. -0.7814961 0.0003363 + 36 SYM.CRD. 0.3854483 0.0000228 + 37 SYM.CRD. -0.1411969 -0.0017140 + 38 SYM.CRD. 0.3242620 -0.0010166 + 39 SYM.CRD. -1.3242618 -0.0009722 + 40 SYM.CRD. -0.1957620 0.0012069 + 41 SYM.CRD. -0.3640745 0.0001318 + 42 SYM.CRD. 0.0427732 0.0007050 + 43 SYM.CRD. -0.0358744 0.0007457 + 44 SYM.CRD. 0.3182797 0.0008269 + 45 SYM.CRD. 0.3758378 0.0006768 + 46 SYM.CRD. 0.3323774 -0.0012076 + 47 SYM.CRD. 0.1874155 0.0000699 + 48 SYM.CRD. 2.9243417 0.0005792 + 49 SYM.CRD. 1.8207397 -0.0009069 + 50 SYM.CRD. -0.3120301 0.0005355 + 51 SYM.CRD. -0.5570010 -0.0000102 + 52 SYM.CRD. -0.2623330 0.0008745 + 53 SYM.CRD. 0.7700092 -0.0004086 + 54 SYM.CRD. -0.5063739 0.0014402 + 55 SYM.CRD. 0.5799156 0.0000389 + 56 SYM.CRD. -0.5223656 0.0001422 + 57 SYM.CRD. 0.2943565 -0.0000592 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0042979 RMS GRADIENT = 0.0012493 + + NSERCH: 4 E= -644.6751289338 GRAD. MAX= 0.0042979 R.M.S.= 0.0012493 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0002580178 + PREDICTED ENERGY CHANGE WAS -0.0001748119 RATIO= 1.476 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.103353 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.03416973 + TRIM/QA STEP HAS LENGTH = 0.054910 + RADIUS OF STEP TAKEN= 0.05491 CURRENT TRUST RADIUS= 0.05491 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00108347 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000006 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.18807 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0904954771 -0.2027102651 0.2886146914 + CARBON 6.0 0.7544353407 2.0504862021 -0.5909342602 + CARBON 6.0 2.8020130518 0.9475377350 0.0084076943 + CARBON 6.0 2.1291585249 2.0780240652 -0.4333478300 + CARBON 6.0 -3.6294826847 1.0045699970 -0.1120959865 + CARBON 6.0 0.7031076765 -0.2519514807 0.1369083019 + CARBON 6.0 0.0480724002 0.8959858704 -0.3059233707 + OXYGEN 8.0 0.6690451782 -2.5048729812 0.8886392490 + OXYGEN 8.0 -1.9446421754 1.2763613606 1.5889987027 + OXYGEN 8.0 -1.2779343405 -1.5965615256 0.3141745725 + CARBON 6.0 0.0585909836 -1.5370152769 0.4769530701 + CARBON 6.0 -2.2502725920 1.0853379464 0.4397505149 + OXYGEN 8.0 -1.3197090934 0.9222038820 -0.5482012267 + HYDROGEN 1.0 -1.6343546816 -2.4485943874 0.5571433845 + HYDROGEN 1.0 2.5872211411 -1.0864365706 0.6347055928 + HYDROGEN 1.0 0.2141656423 2.9075021672 -0.9391095997 + HYDROGEN 1.0 3.8664492070 0.9643593784 0.1349646588 + HYDROGEN 1.0 2.6701515116 2.9774169859 -0.6554227798 + HYDROGEN 1.0 -3.7587723684 0.0506263362 -0.6058258127 + HYDROGEN 1.0 -4.3502161930 1.1178509620 0.6813529727 + HYDROGEN 1.0 -3.7744041203 1.7771926347 -0.8566910039 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0242904 1.0712084 + 2 STRETCH 1 6 2.6390512 1.3965258 + 3 STRETCH 1 3 2.6101786 1.3812471 + 4 STRETCH 2 7 2.6137382 1.3831308 + 5 STRETCH 2 4 2.6153805 1.3839999 + 6 STRETCH 2 16 2.0243841 1.0712580 + 7 STRETCH 3 4 2.6224880 1.3877610 + 8 STRETCH 3 17 2.0259096 1.0720653 + 9 STRETCH 4 18 2.0272967 1.0727993 + 10 STRETCH 5 20 2.0369200 1.0778917 + 11 STRETCH 5 12 2.8113626 1.4877091 + 12 STRETCH 5 21 2.0461201 1.0827602 + 13 STRETCH 5 19 2.0444822 1.0818935 + 14 STRETCH 6 11 2.7916960 1.4773020 + 15 STRETCH 6 7 2.6340715 1.3938907 + 16 STRETCH 7 13 2.6254355 1.3893208 + 17 STRETCH 8 11 2.2980874 1.2160955 + 18 STRETCH 9 12 2.2760581 1.2044382 + 19 STRETCH 10 14 1.8046926 0.9550023 + 20 STRETCH 10 11 2.5468168 1.3477175 + 21 STRETCH 12 13 2.5832007 1.3669710 + 22 BEND 1 3 17 2.0950646 120.0383592 + 23 BEND 1 3 4 2.0865541 119.5507444 + 24 BEND 1 6 11 2.0253837 116.0459381 + 25 BEND 1 6 7 2.0627304 118.1857443 + 26 BEND 2 7 13 2.0387882 116.8139568 + 27 BEND 2 4 3 2.0962849 120.1082793 + 28 BEND 2 7 6 2.1093416 120.8563720 + 29 BEND 2 4 18 2.0874949 119.6046494 + 30 BEND 3 1 6 2.1165725 121.2706724 + 31 BEND 3 1 15 2.1102724 120.9097031 + 32 BEND 3 4 18 2.0994051 120.2870517 + 33 BEND 4 3 17 2.1015629 120.4106834 + 34 BEND 4 2 16 2.1200382 121.4692421 + 35 BEND 4 2 7 2.0948812 120.0278503 + 36 BEND 5 12 13 1.9353526 110.8875371 + 37 BEND 5 12 9 2.2115472 126.7123203 + 38 BEND 6 11 8 2.1546312 123.4512751 + 39 BEND 6 7 13 2.1336362 122.2483512 + 40 BEND 6 1 15 2.0563297 117.8190107 + 41 BEND 6 11 10 2.0300606 116.3139064 + 42 BEND 7 13 12 2.1488713 123.1212535 + 43 BEND 7 6 11 2.1950440 125.7667567 + 44 BEND 7 2 16 2.0682391 118.5013697 + 45 BEND 8 11 10 2.0984808 120.2340904 + 46 BEND 9 12 13 2.1362494 122.3980728 + 47 BEND 11 10 14 1.9593013 112.2596948 + 48 BEND 12 5 19 1.9049154 109.1436131 + 49 BEND 12 5 21 1.9181708 109.9030923 + 50 BEND 12 5 20 1.9189144 109.9456956 + 51 BEND 19 5 21 1.8748121 107.4188190 + 52 BEND 19 5 20 1.9269693 110.4072069 + 53 BEND 20 5 21 1.9195466 109.9819164 + 54 TORSION 1 6 7 13 3.0859362 176.8111179 + 55 TORSION 1 3 4 18 -3.1404519 -179.9346406 + 56 TORSION 1 6 7 2 0.0034122 0.1955074 + 57 TORSION 1 3 4 2 0.0002488 0.0142553 + 58 TORSION 1 6 11 10 -3.1255036 -179.0781659 + 59 TORSION 1 6 11 8 0.0215074 1.2322836 + 60 TORSION 2 7 6 11 3.1367316 179.7214802 + 61 TORSION 2 4 3 17 -3.1384144 -179.8178980 + 62 TORSION 2 7 13 12 -1.7735132 -101.6148194 + 63 TORSION 3 1 6 7 -0.0011581 -0.0663527 + 64 TORSION 3 4 2 16 -3.1316166 -179.4284115 + 65 TORSION 3 4 2 7 0.0019830 0.1136187 + 66 TORSION 3 1 6 11 -3.1352789 -179.6382491 + 67 TORSION 4 2 7 13 -3.0894812 -177.0142322 + 68 TORSION 4 3 1 15 -3.1371557 -179.7457814 + 69 TORSION 4 2 7 6 -0.0038609 -0.2212143 + 70 TORSION 4 3 1 6 -0.0006466 -0.0370500 + 71 TORSION 5 12 13 7 -3.0927600 -177.2020954 + 72 TORSION 6 11 10 14 -3.1332672 -179.5229881 + 73 TORSION 6 7 13 12 1.4248941 81.6404190 + 74 TORSION 6 7 2 16 3.1299741 179.3343057 + 75 TORSION 6 1 3 17 3.1380276 179.7957376 + 76 TORSION 7 6 11 10 0.0242056 1.3868806 + 77 TORSION 7 6 11 8 -3.1119687 -178.3026699 + 78 TORSION 7 2 4 18 -3.1404955 -179.9371359 + 79 TORSION 7 6 1 15 3.1355030 179.6510891 + 80 TORSION 7 13 12 9 0.0574011 3.2888430 + 81 TORSION 8 11 10 14 0.0030928 0.1772059 + 82 TORSION 9 12 5 19 -2.1422106 -122.7396247 + 83 TORSION 9 12 5 21 2.0891523 119.6996120 + 84 TORSION 9 12 5 20 -0.0261686 -1.4993513 + 85 TORSION 11 6 1 15 0.0013822 0.0791926 + 86 TORSION 11 6 7 13 -0.0639298 -3.6629094 + 87 TORSION 13 12 5 19 1.0084070 57.7774637 + 88 TORSION 13 12 5 21 -1.0434154 -59.7832997 + 89 TORSION 13 12 5 20 3.1244489 179.0177371 + 90 TORSION 13 7 2 16 0.0443538 2.5412878 + 91 TORSION 15 1 3 17 0.0015185 0.0870062 + 92 TORSION 16 2 4 18 0.0090903 0.5208338 + 93 TORSION 17 3 4 18 0.0040702 0.2332060 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7632512 * 1.3812471 * 2.3925873 * 5.8597137 + 2 CARB 2.7632512 * 0.0000000 2.4017245 * 1.3839999 * 4.5323244 + 3 CARB 1.3812471 * 2.4017245 * 0.0000000 1.3877610 * 6.4328774 + 4 CARB 2.3925873 * 1.3839999 * 1.3877610 * 0.0000000 5.8666392 + 5 CARB 5.8597137 4.5323244 6.4328774 5.8666392 0.0000000 + 6 CARB 1.3965258 * 2.4152864 * 2.4208863 * 2.7906270 * 4.5179850 + 7 CARB 2.3941806 * 1.3831308 * 2.7723006 * 2.3967417 * 3.6842599 + 8 OXYG 2.7713721 * 4.7903785 4.1525293 4.9882388 5.6387058 + 9 OXYG 4.4900988 3.5547709 5.0136941 4.6182682 2.4096226 * + 10 OXYG 3.6455170 4.2720845 4.8178735 5.0665226 3.5323323 + 11 CARB 2.4381298 * 3.8071971 3.7308046 4.2643179 4.5175792 + 12 CARB 4.5303618 3.3199536 5.0725374 4.5746195 1.4877091 * + 13 OXYG 3.6871653 2.3615508 * 4.1592125 3.6392031 2.3520259 * + 14 HYDR 4.3578219 5.2216976 5.6139276 5.9695376 4.0438548 + 15 HYDR 1.0712084 * 3.8342641 2.1390269 * 3.3711082 6.6013201 + 16 HYDR 3.8342329 1.0712580 * 3.3817457 2.1473301 * 4.3679211 + 17 HYDR 2.1306505 * 3.3750898 1.0720653 * 2.1404222 * 7.5001101 + 18 HYDR 3.3675536 2.1291613 * 2.1397355 * 1.0727993 * 6.6236486 + 19 HYDR 5.9226799 4.9364669 6.6502359 6.2295923 1.0818935 * + 20 HYDR 6.5864172 5.3428448 7.1858364 6.6443049 1.0778917 * + 21 HYDR 6.2951400 4.5448546 6.6847577 5.9263624 1.0827602 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3965258 * 2.3941806 * 2.7713721 * 4.4900988 3.6455170 + 2 CARB 2.4152864 * 1.3831308 * 4.7903785 3.5547709 4.2720845 + 3 CARB 2.4208863 * 2.7723006 * 4.1525293 5.0136941 4.8178735 + 4 CARB 2.7906270 * 2.3967417 * 4.9882388 4.6182682 5.0665226 + 5 CARB 4.5179850 3.6842599 5.6387058 2.4096226 * 3.5323323 + 6 CARB 0.0000000 1.3938907 * 2.3752716 * 3.3845068 2.4008180 * + 7 CARB 1.3938907 * 0.0000000 3.6576533 2.7760271 * 2.8906068 * + 8 OXYG 2.3752716 * 3.6576533 0.0000000 4.6496880 2.2239084 * + 9 OXYG 3.3845068 2.7760271 * 4.6496880 0.0000000 3.2129989 + 10 OXYG 2.4008180 * 2.8906068 * 2.2239084 * 3.2129989 0.0000000 + 11 CARB 1.4773020 * 2.5558757 * 1.2160955 * 3.6283160 1.3477175 * + 12 CARB 3.2561498 2.4236900 * 4.6490356 1.2044382 * 2.8554852 * + 13 OXYG 2.4371712 * 1.3893208 * 4.2147965 2.2546823 * 2.6626333 * + 14 HYDR 3.2350530 3.8420909 2.3278118 * 3.8776667 0.9550023 * + 15 HYDR 2.1199177 * 3.3558990 2.3991338 * 5.1991609 3.9118275 + 16 HYDR 3.3732812 2.1153509 * 5.7307404 3.7030262 4.9075119 + 17 HYDR 3.3891216 3.8443541 4.7777600 5.9983617 5.7493577 + 18 HYDR 3.8634014 3.3659774 6.0368914 5.4062315 6.1195409 + 19 HYDR 4.5333851 3.9110921 5.3263093 3.1001209 3.1167589 + 20 HYDR 5.2639207 4.5131897 6.1935516 2.5759916 * 4.1160383 + 21 HYDR 5.0152545 3.9612116 6.4129950 3.0951993 4.3572359 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4381298 * 4.5303618 3.6871653 4.3578219 1.0712084 * + 2 CARB 3.8071971 3.3199536 2.3615508 * 5.2216976 3.8342641 + 3 CARB 3.7308046 5.0725374 4.1592125 5.6139276 2.1390269 * + 4 CARB 4.2643179 4.5746195 3.6392031 5.9695376 3.3711082 + 5 CARB 4.5175792 1.4877091 * 2.3520259 * 4.0438548 6.6013201 + 6 CARB 1.4773020 * 3.2561498 2.4371712 * 3.2350530 2.1199177 * + 7 CARB 2.5558757 * 2.4236900 * 1.3893208 * 3.8420909 3.3558990 + 8 OXYG 1.2160955 * 4.6490356 4.2147965 2.3278118 * 2.3991338 * + 9 OXYG 3.6283160 1.2044382 * 2.2546823 * 3.8776667 5.1991609 + 10 OXYG 1.3477175 * 2.8554852 * 2.6626333 * 0.9550023 * 3.9118275 + 11 CARB 0.0000000 3.4941339 2.9997352 * 1.9244407 * 2.5733009 * + 12 CARB 3.4941339 0.0000000 1.3669710 * 3.5891244 5.3062188 + 13 OXYG 2.9997352 * 1.3669710 * 0.0000000 3.5613297 4.5495064 + 14 HYDR 1.9244407 * 3.5891244 3.5613297 0.0000000 4.4365744 + 15 HYDR 2.5733009 * 5.3062188 4.5495064 4.4365744 0.0000000 + 16 HYDR 4.6672446 3.3608025 2.5390924 * 5.8603388 4.9050824 + 17 HYDR 4.5687652 6.1255054 5.2311309 6.4873208 2.4681834 * + 18 HYDR 5.3369113 5.3842308 4.4893635 7.0314074 4.2645298 + 19 HYDR 4.2737898 2.1069954 * 2.5907523 * 3.4801943 6.5653228 + 20 HYDR 5.1505024 2.1140464 * 3.2762867 4.4845138 7.2793610 + 21 HYDR 5.2396977 2.1171680 * 2.6175751 * 4.9432798 7.1340670 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8342329 2.1306505 * 3.3675536 5.9226799 6.5864172 + 2 CARB 1.0712580 * 3.3750898 2.1291613 * 4.9364669 5.3428448 + 3 CARB 3.3817457 1.0720653 * 2.1397355 * 6.6502359 7.1858364 + 4 CARB 2.1473301 * 2.1404222 * 1.0727993 * 6.2295923 6.6443049 + 5 CARB 4.3679211 7.5001101 6.6236486 1.0818935 * 1.0778917 * + 6 CARB 3.3732812 3.3891216 3.8634014 4.5333851 5.2639207 + 7 CARB 2.1153509 * 3.8443541 3.3659774 3.9110921 4.5131897 + 8 OXYG 5.7307404 4.7777600 6.0368914 5.3263093 6.1935516 + 9 OXYG 3.7030262 5.9983617 5.4062315 3.1001209 2.5759916 * + 10 OXYG 4.9075119 5.7493577 6.1195409 3.1167589 4.1160383 + 11 CARB 4.6672446 4.5687652 5.3369113 4.2737898 5.1505024 + 12 CARB 3.3608025 6.1255054 5.3842308 2.1069954 * 2.1140464 * + 13 OXYG 2.5390924 * 5.2311309 4.4893635 2.5907523 * 3.2762867 + 14 HYDR 5.8603388 6.4873208 7.0314074 3.4801943 4.4845138 + 15 HYDR 4.9050824 2.4681834 * 4.2645298 6.5653228 7.2793610 + 16 HYDR 0.0000000 4.2741800 2.4733040 * 4.9047991 5.1635581 + 17 HYDR 4.2741800 0.0000000 2.4714857 * 7.7154185 8.2362425 + 18 HYDR 2.4733040 * 2.4714857 * 0.0000000 7.0639667 7.3844782 + 19 HYDR 4.9047991 7.7154185 7.0639667 0.0000000 1.7735849 * + 20 HYDR 5.1635581 8.2362425 7.3844782 1.7735849 * 0.0000000 + 21 HYDR 4.1464541 7.7476912 6.5584560 1.7447661 * 1.7697091 * + + 21 HYDR + + 1 CARB 6.2951400 + 2 CARB 4.5448546 + 3 CARB 6.6847577 + 4 CARB 5.9263624 + 5 CARB 1.0827602 * + 6 CARB 5.0152545 + 7 CARB 3.9612116 + 8 OXYG 6.4129950 + 9 OXYG 3.0951993 + 10 OXYG 4.3572359 + 11 CARB 5.2396977 + 12 CARB 2.1171680 * + 13 OXYG 2.6175751 * + 14 HYDR 4.9432798 + 15 HYDR 7.1340670 + 16 HYDR 4.1464541 + 17 HYDR 7.7476912 + 18 HYDR 6.5584560 + 19 HYDR 1.7447661 * + 20 HYDR 1.7697091 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 103.0 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.0 SECONDS, CPU UTILIZATION IS 99.91% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.0 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.1 SECONDS, CPU UTILIZATION IS 99.90% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6741089543 -644.6741089543 0.010895697 0.004573081 0.000000000 0.000000000 25949509 593603 + 2 1 0 -644.6751926031 -0.0010836487 0.005641313 0.001658599 0.000000000 0.000000000 24276364 714680 + 3 2 0 -644.6753271391 -0.0001345361 0.000631909 0.000354359 0.000000000 0.000000000 23518211 740215 + 4 3 0 -644.6753306708 -0.0000035316 0.000583888 0.000149002 0.000000000 0.000000000 22046764 781829 + 5 4 0 -644.6753317098 -0.0000010391 0.000140579 0.000037530 0.000000000 0.000000000 21641386 794031 + 6 5 0 -644.6753318149 -0.0000001051 0.000087747 0.000020055 0.000000000 0.000000000 20062384 833288 + 7 6 0 -644.6753318365 -0.0000000216 0.000027926 0.000008444 0.000000000 0.000000000 19259736 851989 + 8 7 0 -644.6753318403 -0.0000000038 0.000010965 0.000003950 0.000000000 0.000000000 17786955 886811 + 9 8 0 -644.6753318410 -0.0000000007 0.000006332 0.000001300 0.000000000 0.000000000 16836164 907572 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 14.3 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6753318410 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 14.46 TOTAL CPU TIME = 117.4 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 117.5 SECONDS, CPU UTILIZATION IS 99.91% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 117.6 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 117.7 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.36 TOTAL CPU TIME = 121.0 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 121.1 SECONDS, CPU UTILIZATION IS 99.92% + + NSERCH= 5 ENERGY= -644.6753318 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0010075 0.0006351 -0.0005658 + 2 CARBON 6.0 0.0013341 0.0004480 0.0004452 + 3 CARBON 6.0 -0.0005787 -0.0000103 -0.0002536 + 4 CARBON 6.0 -0.0001483 -0.0004595 0.0003971 + 5 CARBON 6.0 -0.0002391 0.0004037 0.0021140 + 6 CARBON 6.0 0.0004225 -0.0004690 0.0000633 + 7 CARBON 6.0 -0.0015529 0.0018799 -0.0004067 + 8 OXYGEN 8.0 -0.0002179 0.0007032 0.0007840 + 9 OXYGEN 8.0 -0.0009980 -0.0009107 -0.0018928 + 10 OXYGEN 8.0 0.0012748 -0.0000953 0.0003143 + 11 CARBON 6.0 -0.0010500 -0.0011235 -0.0013369 + 12 CARBON 6.0 0.0015784 0.0029886 -0.0001419 + 13 OXYGEN 8.0 -0.0003473 -0.0034024 0.0017910 + 14 HYDROGEN 1.0 -0.0001040 -0.0003582 -0.0002466 + 15 HYDROGEN 1.0 -0.0002421 -0.0006142 0.0003082 + 16 HYDROGEN 1.0 -0.0005026 0.0001032 -0.0002657 + 17 HYDROGEN 1.0 0.0003467 0.0000893 0.0001513 + 18 HYDROGEN 1.0 0.0001187 0.0003040 -0.0001325 + 19 HYDROGEN 1.0 0.0002161 -0.0000529 -0.0006721 + 20 HYDROGEN 1.0 -0.0003756 -0.0000107 0.0000289 + 21 HYDROGEN 1.0 0.0000578 -0.0000481 -0.0004828 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1824547 0.0026398 + 2 SYM.CRD. 0.7853026 -0.0010553 + 3 SYM.CRD. 0.3550563 0.0014176 + 4 SYM.CRD. 0.2747875 0.0008846 + 5 SYM.CRD. 2.2299708 0.0004340 + 6 SYM.CRD. -1.2436509 -0.0003466 + 7 SYM.CRD. 2.8563377 0.0004054 + 8 SYM.CRD. 1.0167714 0.0001528 + 9 SYM.CRD. 1.4713534 -0.0002664 + 10 SYM.CRD. 0.8397791 -0.0003029 + 11 SYM.CRD. 0.0652120 -0.0001372 + 12 SYM.CRD. 0.8603224 0.0002111 + 13 SYM.CRD. -2.2708526 -0.0002774 + 14 SYM.CRD. 0.2802286 -0.0000547 + 15 SYM.CRD. 1.4317022 0.0002461 + 16 SYM.CRD. 1.5460335 0.0007812 + 17 SYM.CRD. -0.8225562 0.0012011 + 18 SYM.CRD. 0.8040930 0.0001276 + 19 SYM.CRD. 1.2608013 0.0007491 + 20 SYM.CRD. -0.9972098 0.0006724 + 21 SYM.CRD. -0.6959238 0.0003729 + 22 SYM.CRD. -0.4926932 -0.0003386 + 23 SYM.CRD. -1.6620177 -0.0000078 + 24 SYM.CRD. 0.4963592 -0.0003849 + 25 SYM.CRD. -0.0187307 -0.0004590 + 26 SYM.CRD. 0.5578198 0.0000158 + 27 SYM.CRD. 1.6590812 -0.0009796 + 28 SYM.CRD. 0.8555278 -0.0008058 + 29 SYM.CRD. 0.0146679 0.0001051 + 30 SYM.CRD. -0.5482006 0.0002340 + 31 SYM.CRD. 1.0649743 -0.0007531 + 32 SYM.CRD. 0.0144701 -0.0011460 + 33 SYM.CRD. 0.2188339 0.0001038 + 34 SYM.CRD. 0.0867392 -0.0010326 + 35 SYM.CRD. -0.7904928 0.0005500 + 36 SYM.CRD. 0.3657215 -0.0004991 + 37 SYM.CRD. -0.1772078 -0.0011138 + 38 SYM.CRD. 0.2839961 0.0001453 + 39 SYM.CRD. -0.9570419 -0.0008420 + 40 SYM.CRD. -0.0185937 0.0006801 + 41 SYM.CRD. -0.2642417 -0.0001902 + 42 SYM.CRD. -0.3112434 0.0005008 + 43 SYM.CRD. -0.0497533 0.0008501 + 44 SYM.CRD. 0.2919517 0.0007429 + 45 SYM.CRD. 0.4013271 0.0002934 + 46 SYM.CRD. 0.2827983 -0.0008107 + 47 SYM.CRD. 0.1899770 -0.0000666 + 48 SYM.CRD. 3.0305857 0.0000901 + 49 SYM.CRD. 1.8717515 -0.0009275 + 50 SYM.CRD. 0.2649875 0.0006245 + 51 SYM.CRD. 0.8411038 0.0003418 + 52 SYM.CRD. -0.1728726 0.0007677 + 53 SYM.CRD. 0.4175229 0.0007252 + 54 SYM.CRD. -0.4294514 0.0013463 + 55 SYM.CRD. 0.4940264 0.0000465 + 56 SYM.CRD. 0.4208993 0.0000498 + 57 SYM.CRD. 0.3072491 -0.0001020 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0034024 RMS GRADIENT = 0.0009506 + + NSERCH: 5 E= -644.6753318410 GRAD. MAX= 0.0034024 R.M.S.= 0.0009506 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0002029072 + PREDICTED ENERGY CHANGE WAS -0.0001863043 RATIO= 1.089 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.091267 + RADIUS OF STEP TAKEN= 0.09127 CURRENT TRUST RADIUS= 0.10982 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00265408 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000046 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + WARNING! THE RADIUS IN CARTESIANS IS 0.35234 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0926813589 -0.2043109671 0.2758004812 + CARBON 6.0 0.7669672624 2.0611628548 -0.5873890019 + CARBON 6.0 2.8106527497 0.9410139649 -0.0072174450 + CARBON 6.0 2.1426360628 2.0785462261 -0.4395154908 + CARBON 6.0 -3.6217017429 0.9805603834 -0.1291282049 + CARBON 6.0 0.7045709407 -0.2414094136 0.1345550754 + CARBON 6.0 0.0567435292 0.9091998004 -0.3054229220 + OXYGEN 8.0 0.6447661224 -2.4949756807 0.8870370660 + OXYGEN 8.0 -1.9465708358 1.2006973004 1.5925252211 + OXYGEN 8.0 -1.2972124124 -1.5440922536 0.3554664398 + CARBON 6.0 0.0456590032 -1.5143979717 0.4885387485 + CARBON 6.0 -2.2473541701 1.0526744784 0.4357252809 + OXYGEN 8.0 -1.3104846510 0.9416155489 -0.5556272669 + HYDROGEN 1.0 -1.6674800689 -2.3865840813 0.6088082527 + HYDROGEN 1.0 2.5853743675 -1.0909140276 0.6176380251 + HYDROGEN 1.0 0.2306954784 2.9217220418 -0.9308087159 + HYDROGEN 1.0 3.8755221853 0.9496158554 0.1109248008 + HYDROGEN 1.0 2.6885124664 2.9740818673 -0.6623021778 + HYDROGEN 1.0 -3.7346522556 0.0493346151 -0.6679634993 + HYDROGEN 1.0 -4.3501129014 1.0548943415 0.6603320438 + HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405474 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0226816 1.0703571 + 2 STRETCH 1 6 2.6376250 1.3957711 + 3 STRETCH 1 3 2.6098418 1.3810689 + 4 STRETCH 2 7 2.6122969 1.3823681 + 5 STRETCH 2 4 2.6148191 1.3837028 + 6 STRETCH 2 16 2.0230544 1.0705544 + 7 STRETCH 3 4 2.6233233 1.3882030 + 8 STRETCH 3 17 2.0247234 1.0714376 + 9 STRETCH 4 18 2.0261520 1.0721936 + 10 STRETCH 5 20 2.0347320 1.0767339 + 11 STRETCH 5 12 2.8112436 1.4876462 + 12 STRETCH 5 21 2.0461470 1.0827745 + 13 STRETCH 5 19 2.0442981 1.0817961 + 14 STRETCH 6 11 2.7901273 1.4764719 + 15 STRETCH 6 7 2.6301582 1.3918199 + 16 STRETCH 7 13 2.6273077 1.3903114 + 17 STRETCH 8 11 2.2983783 1.2162495 + 18 STRETCH 9 12 2.2759767 1.2043951 + 19 STRETCH 10 14 1.8037459 0.9545013 + 20 STRETCH 10 11 2.5507056 1.3497754 + 21 STRETCH 12 13 2.5861219 1.3685169 + 22 BEND 1 3 17 2.0952512 120.0490516 + 23 BEND 1 3 4 2.0865669 119.5514799 + 24 BEND 1 6 11 2.0291584 116.2622101 + 25 BEND 1 6 7 2.0633931 118.2237169 + 26 BEND 2 7 13 2.0365610 116.6863487 + 27 BEND 2 4 3 2.0960134 120.0927224 + 28 BEND 2 7 6 2.1109262 120.9471631 + 29 BEND 2 4 18 2.0880011 119.6336522 + 30 BEND 3 1 6 2.1156790 121.2194766 + 31 BEND 3 1 15 2.1095668 120.8692727 + 32 BEND 3 4 18 2.0991691 120.2735297 + 33 BEND 4 3 17 2.1013588 120.3989907 + 34 BEND 4 2 16 2.1202293 121.4801926 + 35 BEND 4 2 7 2.0937728 119.9643475 + 36 BEND 5 12 13 1.9320680 110.6993396 + 37 BEND 5 12 9 2.2160075 126.9678788 + 38 BEND 6 11 8 2.1577685 123.6310276 + 39 BEND 6 7 13 2.1339904 122.2686417 + 40 BEND 6 1 15 2.0579166 117.9099347 + 41 BEND 6 11 10 2.0256412 116.0606896 + 42 BEND 7 13 12 2.1468855 123.0074796 + 43 BEND 7 6 11 2.1905445 125.5089569 + 44 BEND 7 2 16 2.0690956 118.5504467 + 45 BEND 8 11 10 2.0997515 120.3069000 + 46 BEND 9 12 13 2.1350422 122.3289099 + 47 BEND 11 10 14 1.9597105 112.2831409 + 48 BEND 12 5 19 1.9042524 109.1056233 + 49 BEND 12 5 21 1.9164678 109.8055189 + 50 BEND 12 5 20 1.9211598 110.0743466 + 51 BEND 19 5 21 1.8630485 106.7448136 + 52 BEND 19 5 20 1.9326362 110.7318977 + 53 BEND 20 5 21 1.9253610 110.3150600 + 54 TORSION 1 6 7 13 3.0698273 175.8881466 + 55 TORSION 1 3 4 18 3.1413832 179.9879981 + 56 TORSION 1 6 7 2 -0.0068978 -0.3952154 + 57 TORSION 1 3 4 2 -0.0021796 -0.1248841 + 58 TORSION 1 6 11 10 3.1372009 179.7483691 + 59 TORSION 1 6 11 8 0.0030723 0.1760288 + 60 TORSION 2 7 6 11 3.1197520 178.7486255 + 61 TORSION 2 4 3 17 -3.1393856 -179.8735439 + 62 TORSION 2 7 13 12 -1.8233202 -104.4685526 + 63 TORSION 3 1 6 7 0.0036902 0.2114356 + 64 TORSION 3 4 2 16 -3.1281532 -179.2299789 + 65 TORSION 3 4 2 7 -0.0009845 -0.0564097 + 66 TORSION 3 1 6 11 -3.1243386 -179.0114159 + 67 TORSION 4 2 7 13 -3.0745834 -176.1606547 + 68 TORSION 4 3 1 15 -3.1333729 -179.5290419 + 69 TORSION 4 2 7 6 0.0056255 0.3223176 + 70 TORSION 4 3 1 6 0.0007834 0.0448830 + 71 TORSION 5 12 13 7 -3.0837390 -176.6852300 + 72 TORSION 6 11 10 14 -3.1287025 -179.2614510 + 73 TORSION 6 7 13 12 1.3805348 79.0988178 + 74 TORSION 6 7 2 16 3.1332142 179.5199512 + 75 TORSION 6 1 3 17 3.1380049 179.7944354 + 76 TORSION 7 6 11 10 0.0102899 0.5895662 + 77 TORSION 7 6 11 8 -3.1238387 -178.9827741 + 78 TORSION 7 2 4 18 3.1386506 179.8314323 + 79 TORSION 7 6 1 15 3.1380598 179.7975806 + 80 TORSION 7 13 12 9 0.0695414 3.9844308 + 81 TORSION 8 11 10 14 0.0056916 0.3261037 + 82 TORSION 9 12 5 19 -2.1503361 -123.2051804 + 83 TORSION 9 12 5 21 2.0966080 120.1267905 + 84 TORSION 9 12 5 20 -0.0262976 -1.5067422 + 85 TORSION 11 6 1 15 0.0100309 0.5747291 + 86 TORSION 11 6 7 13 -0.0867082 -4.9680125 + 87 TORSION 13 12 5 19 1.0036176 57.5030536 + 88 TORSION 13 12 5 21 -1.0326236 -59.1649756 + 89 TORSION 13 12 5 20 3.1276561 179.2014918 + 90 TORSION 13 7 2 16 0.0530053 3.0369789 + 91 TORSION 15 1 3 17 0.0038486 0.2205106 + 92 TORSION 16 2 4 18 0.0114819 0.6578631 + 93 TORSION 17 3 4 18 0.0041772 0.2393383 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7631478 * 1.3810689 * 2.3928246 * 5.8499625 + 2 CARB 2.7631478 * 0.0000000 2.4016625 * 1.3837028 * 4.5429198 + 3 CARB 1.3810689 * 2.4016625 * 0.0000000 1.3882030 * 6.4336312 + 4 CARB 2.3928246 * 1.3837028 * 1.3882030 * 0.0000000 5.8761810 + 5 CARB 5.8499625 4.5429198 6.4336312 5.8761810 0.0000000 + 6 CARB 1.3957711 * 2.4139046 * 2.4194638 * 2.7892261 * 4.5032626 + 7 CARB 2.3922311 * 1.3823681 * 2.7701904 * 2.3950573 * 3.6833588 + 8 OXYG 2.7779873 * 4.7903302 4.1589399 4.9920395 5.5959531 + 9 OXYG 4.4747481 3.5854869 5.0257127 4.6498840 2.4121804 * + 10 OXYG 3.6459211 4.2600092 4.8147532 5.0584645 3.4658265 + 11 CARB 2.4396488 * 3.8029648 3.7309533 4.2623756 4.4783774 + 12 CARB 4.5212273 3.3391534 5.0785924 4.5924366 1.4876462 * + 13 OXYG 3.6859135 2.3601274 * 4.1574664 3.6373254 2.3505622 * + 14 HYDR 4.3602780 5.2095945 5.6130268 5.9626635 3.9624733 + 15 HYDR 1.0703571 * 3.8333123 2.1377385 * 3.3703218 6.5860808 + 16 HYDR 3.8334031 1.0705544 * 3.3811839 2.1465860 * 4.3876833 + 17 HYDR 2.1300827 * 3.3743581 1.0714376 * 2.1401782 * 7.5011299 + 18 HYDR 3.3670807 2.1287013 * 2.1394904 * 1.0721936 * 6.6390666 + 19 HYDR 5.9087091 4.9313815 6.6387269 6.2219295 1.0817961 * + 20 HYDR 6.5759456 5.3622657 7.1927155 6.6643317 1.0767339 * + 21 HYDR 6.2848664 4.5482025 6.6815695 5.9292841 1.0827745 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957711 * 2.3922311 * 2.7779873 * 4.4747481 3.6459211 + 2 CARB 2.4139046 * 1.3823681 * 4.7903302 3.5854869 4.2600092 + 3 CARB 2.4194638 * 2.7701904 * 4.1589399 5.0257127 4.8147532 + 4 CARB 2.7892261 * 2.3950573 * 4.9920395 4.6498840 5.0584645 + 5 CARB 4.5032626 3.6833588 5.5959531 2.4121804 * 3.4658265 + 6 CARB 0.0000000 1.3918199 * 2.3766293 * 3.3517013 2.3985248 * + 7 CARB 1.3918199 * 0.0000000 3.6546056 2.7749678 * 2.8789952 * + 8 OXYG 2.3766293 * 3.6546056 0.0000000 4.5684505 2.2266628 * + 9 OXYG 3.3517013 2.7749678 * 4.5684505 0.0000000 3.0799108 + 10 OXYG 2.3985248 * 2.8789952 * 2.2266628 * 3.0799108 0.0000000 + 11 CARB 1.4764719 * 2.5503577 * 1.2162495 * 3.5439396 1.3497754 * + 12 CARB 3.2371621 2.4246138 * 4.5993330 1.2043951 * 2.7662987 * + 13 OXYG 2.4364623 * 1.3903114 * 4.2088532 2.2552800 * 2.6474537 * + 14 HYDR 3.2331589 3.8302685 2.3314464 * 3.7301714 0.9545013 * + 15 HYDR 2.1195398 * 3.3535758 2.4103787 * 5.1711135 3.9177270 + 16 HYDR 3.3711954 2.1146187 * 5.7285803 3.7509504 4.8920858 + 17 HYDR 3.3873340 3.8416207 4.7859530 6.0128985 5.7476573 + 18 HYDR 3.8613974 3.3641208 6.0405250 5.4509758 6.1102989 + 19 HYDR 4.5205388 3.9045468 5.2981928 3.1036560 3.0866699 + 20 HYDR 5.2446805 4.5137892 6.1320297 2.5821032 * 4.0209297 + 21 HYDR 5.0015350 3.9562805 6.3800692 3.0980755 4.3089924 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4396488 * 4.5212273 3.6859135 4.3602780 1.0703571 * + 2 CARB 3.8029648 3.3391534 2.3601274 * 5.2095945 3.8333123 + 3 CARB 3.7309533 5.0785924 4.1574664 5.6130268 2.1377385 * + 4 CARB 4.2623756 4.5924366 3.6373254 5.9626635 3.3703218 + 5 CARB 4.4783774 1.4876462 * 2.3505622 * 3.9624733 6.5860808 + 6 CARB 1.4764719 * 3.2371621 2.4364623 * 3.2331589 2.1195398 * + 7 CARB 2.5503577 * 2.4246138 * 1.3903114 * 3.8302685 3.3535758 + 8 OXYG 1.2162495 * 4.5993330 4.2088532 2.3314464 * 2.4103787 * + 9 OXYG 3.5439396 1.2043951 * 2.2552800 * 3.7301714 5.1711135 + 10 OXYG 1.3497754 * 2.7662987 * 2.6474537 * 0.9545013 * 3.9177270 + 11 CARB 0.0000000 3.4424642 2.9935615 * 1.9261409 * 2.5780146 * + 12 CARB 3.4424642 0.0000000 1.3685169 * 3.4920927 5.2899271 + 13 OXYG 2.9935615 * 1.3685169 * 0.0000000 3.5440469 4.5481255 + 14 HYDR 1.9261409 * 3.4920927 3.5440469 0.0000000 4.4458531 + 15 HYDR 2.5780146 * 5.2899271 4.5481255 4.4458531 0.0000000 + 16 HYDR 4.6613245 3.3913838 2.5370887 * 5.8439374 4.9034119 + 17 HYDR 4.5696617 6.1323512 5.2286731 6.4886818 2.4667797 * + 18 HYDR 5.3343754 5.4092745 4.4871234 7.0233277 4.2629891 + 19 HYDR 4.2512951 2.1063892 * 2.5856089 * 3.4405010 6.5494790 + 20 HYDR 5.0944663 2.1147216 * 3.2757791 4.3638226 7.2599793 + 21 HYDR 5.2095980 2.1159045 * 2.6090426 * 4.8843568 7.1203111 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8334031 2.1300827 * 3.3670807 5.9087091 6.5759456 + 2 CARB 1.0705544 * 3.3743581 2.1287013 * 4.9313815 5.3622657 + 3 CARB 3.3811839 1.0714376 * 2.1394904 * 6.6387269 7.1927155 + 4 CARB 2.1465860 * 2.1401782 * 1.0721936 * 6.2219295 6.6643317 + 5 CARB 4.3876833 7.5011299 6.6390666 1.0817961 * 1.0767339 * + 6 CARB 3.3711954 3.3873340 3.8613974 4.5205388 5.2446805 + 7 CARB 2.1146187 * 3.8416207 3.3641208 3.9045468 4.5137892 + 8 OXYG 5.7285803 4.7859530 6.0405250 5.2981928 6.1320297 + 9 OXYG 3.7509504 6.0128985 5.4509758 3.1036560 2.5821032 * + 10 OXYG 4.8920858 5.7476573 6.1102989 3.0866699 4.0209297 + 11 CARB 4.6613245 4.5696617 5.3343754 4.2512951 5.0944663 + 12 CARB 3.3913838 6.1323512 5.4092745 2.1063892 * 2.1147216 * + 13 OXYG 2.5370887 * 5.2286731 4.4871234 2.5856089 * 3.2757791 + 14 HYDR 5.8439374 6.4886818 7.0233277 3.4405010 4.3638226 + 15 HYDR 4.9034119 2.4667797 * 4.2629891 6.5494790 7.2599793 + 16 HYDR 0.0000000 4.2730754 2.4729945 * 4.9034355 5.1962082 + 17 HYDR 4.2730754 0.0000000 2.4708975 * 7.7027221 8.2446349 + 18 HYDR 2.4729945 * 2.4708975 * 0.0000000 7.0577067 7.4145053 + 19 HYDR 4.9034355 7.7027221 7.0577067 0.0000000 1.7760381 * + 20 HYDR 5.1962082 8.2446349 7.4145053 1.7760381 * 0.0000000 + 21 HYDR 4.1571177 7.7446646 6.5660947 1.7371334 * 1.7723679 * + + 21 HYDR + + 1 CARB 6.2848664 + 2 CARB 4.5482025 + 3 CARB 6.6815695 + 4 CARB 5.9292841 + 5 CARB 1.0827745 * + 6 CARB 5.0015350 + 7 CARB 3.9562805 + 8 OXYG 6.3800692 + 9 OXYG 3.0980755 + 10 OXYG 4.3089924 + 11 CARB 5.2095980 + 12 CARB 2.1159045 * + 13 OXYG 2.6090426 * + 14 HYDR 4.8843568 + 15 HYDR 7.1203111 + 16 HYDR 4.1571177 + 17 HYDR 7.7446646 + 18 HYDR 6.5660947 + 19 HYDR 1.7371334 * + 20 HYDR 1.7723679 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 121.0 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 121.1 SECONDS, CPU UTILIZATION IS 99.92% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 121.1 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 121.1 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6722478621 -644.6722478621 0.016489470 0.006877126 0.000000000 0.000000000 26050100 591308 + 2 1 0 -644.6750829045 -0.0028350424 0.008473055 0.002492644 0.000000000 0.000000000 24786909 698065 + 3 2 0 -644.6754236130 -0.0003407085 0.000973961 0.000514570 0.000000000 0.000000000 24083275 723184 + 4 3 0 -644.6754331060 -0.0000094930 0.000746574 0.000202627 0.000000000 0.000000000 22843769 760012 + 5 4 0 -644.6754364921 -0.0000033861 0.000223367 0.000062796 0.000000000 0.000000000 22210602 779159 + 6 5 0 -644.6754368477 -0.0000003556 0.000183421 0.000031261 0.000000000 0.000000000 20914742 812249 + 7 6 0 -644.6754369272 -0.0000000795 0.000051479 0.000010298 0.000000000 0.000000000 20219117 830415 + 8 7 0 -644.6754369391 -0.0000000120 0.000015913 0.000004637 0.000000000 0.000000000 18671786 866287 + 9 8 0 -644.6754369415 -0.0000000023 0.000010387 0.000002085 0.000000000 0.000000000 17849095 885114 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 14.9 SECONDS ( 1.7 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6754369415 AFTER 9 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 14.99 TOTAL CPU TIME = 136.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 136.1 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 136.2 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 136.3 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 139.6 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.7 SECONDS, CPU UTILIZATION IS 99.93% + + NSERCH= 6 ENERGY= -644.6754369 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0006660 0.0001527 -0.0008104 + 2 CARBON 6.0 0.0006011 0.0004318 0.0011737 + 3 CARBON 6.0 -0.0001754 -0.0003178 -0.0000344 + 4 CARBON 6.0 -0.0003039 0.0000828 -0.0000134 + 5 CARBON 6.0 -0.0014421 0.0003645 0.0035837 + 6 CARBON 6.0 0.0002852 0.0007028 -0.0006575 + 7 CARBON 6.0 0.0006714 0.0008742 0.0004542 + 8 OXYGEN 8.0 0.0003102 -0.0001197 0.0010215 + 9 OXYGEN 8.0 -0.0001224 -0.0014221 -0.0013832 + 10 OXYGEN 8.0 -0.0007853 0.0010659 0.0007889 + 11 CARBON 6.0 -0.0001171 -0.0002889 -0.0009238 + 12 CARBON 6.0 0.0007735 0.0025316 0.0001976 + 13 OXYGEN 8.0 -0.0006579 -0.0037322 0.0002265 + 14 HYDROGEN 1.0 0.0000635 0.0000839 -0.0005203 + 15 HYDROGEN 1.0 -0.0004448 0.0000415 0.0000432 + 16 HYDROGEN 1.0 -0.0001703 -0.0002359 -0.0000965 + 17 HYDROGEN 1.0 -0.0001312 0.0000980 0.0001176 + 18 HYDROGEN 1.0 -0.0001000 -0.0001066 -0.0000987 + 19 HYDROGEN 1.0 0.0004231 0.0006929 -0.0015734 + 20 HYDROGEN 1.0 0.0002918 -0.0000503 -0.0002468 + 21 HYDROGEN 1.0 0.0003645 -0.0008492 -0.0012486 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2668672 -0.0034593 + 2 SYM.CRD. 0.4845109 0.0005122 + 3 SYM.CRD. 0.5767026 -0.0025694 + 4 SYM.CRD. 0.6814567 -0.0007587 + 5 SYM.CRD. 2.5156192 0.0012078 + 6 SYM.CRD. -0.5369498 0.0001445 + 7 SYM.CRD. 3.8196118 -0.0014715 + 8 SYM.CRD. 0.9395991 0.0007715 + 9 SYM.CRD. 1.4219964 0.0003262 + 10 SYM.CRD. 0.8737591 0.0002825 + 11 SYM.CRD. 0.0629598 0.0000837 + 12 SYM.CRD. 1.2657838 0.0006356 + 13 SYM.CRD. -2.0699574 0.0001117 + 14 SYM.CRD. 0.3189756 -0.0000986 + 15 SYM.CRD. 1.4730780 -0.0005541 + 16 SYM.CRD. 1.6117292 -0.0002672 + 17 SYM.CRD. -0.2554179 0.0005581 + 18 SYM.CRD. 0.2479667 -0.0001691 + 19 SYM.CRD. 1.0538612 0.0009135 + 20 SYM.CRD. -1.3088215 0.0001164 + 21 SYM.CRD. -0.8121158 0.0006550 + 22 SYM.CRD. -1.6181643 -0.0003761 + 23 SYM.CRD. -1.3078433 0.0001768 + 24 SYM.CRD. 0.3752297 -0.0002566 + 25 SYM.CRD. -0.0506649 -0.0012238 + 26 SYM.CRD. 0.5537801 0.0000974 + 27 SYM.CRD. 1.1181319 -0.0004990 + 28 SYM.CRD. 0.8938939 0.0003297 + 29 SYM.CRD. 0.0218123 -0.0014178 + 30 SYM.CRD. -0.3028532 -0.0006381 + 31 SYM.CRD. 1.0193574 0.0000480 + 32 SYM.CRD. -0.0591554 -0.0004382 + 33 SYM.CRD. 0.2501966 0.0000074 + 34 SYM.CRD. 0.0537641 -0.0002188 + 35 SYM.CRD. -0.7623262 -0.0004005 + 36 SYM.CRD. 0.3588058 -0.0002354 + 37 SYM.CRD. -0.2101056 -0.0006256 + 38 SYM.CRD. 0.2291109 0.0005020 + 39 SYM.CRD. -0.3415118 -0.0013809 + 40 SYM.CRD. 0.2762924 -0.0001005 + 41 SYM.CRD. -0.1142422 0.0002246 + 42 SYM.CRD. -1.0355636 0.0000450 + 43 SYM.CRD. -0.1293584 0.0006841 + 44 SYM.CRD. 0.3251377 0.0002227 + 45 SYM.CRD. 0.4071551 0.0001859 + 46 SYM.CRD. 0.2563501 0.0002083 + 47 SYM.CRD. 0.2128795 -0.0002205 + 48 SYM.CRD. 2.8199431 -0.0004771 + 49 SYM.CRD. 1.8365760 -0.0011934 + 50 SYM.CRD. 0.0438207 0.0001426 + 51 SYM.CRD. 0.2578699 0.0007441 + 52 SYM.CRD. -0.1863939 0.0005594 + 53 SYM.CRD. 0.5870756 0.0014680 + 54 SYM.CRD. -0.3931817 0.0013023 + 55 SYM.CRD. -0.7234154 0.0000538 + 56 SYM.CRD. 0.3847518 -0.0002172 + 57 SYM.CRD. 0.0625206 -0.0000677 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0037320 RMS GRADIENT = 0.0009512 + + NSERCH: 6 E= -644.6754369415 GRAD. MAX= 0.0037320 R.M.S.= 0.0009512 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0001051005 + PREDICTED ENERGY CHANGE WAS -0.0001507098 RATIO= 0.697 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.019684 + RADIUS OF STEP TAKEN= 0.01968 CURRENT TRUST RADIUS= 0.09127 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008158 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0910055657 -0.2052847273 0.2774324005 + CARBON 6.0 0.7654123270 2.0592482918 -0.5875999944 + CARBON 6.0 2.8091350658 0.9402356309 -0.0054055497 + CARBON 6.0 2.1413561120 2.0771456727 -0.4388583782 + CARBON 6.0 -3.6247997608 0.9885257472 -0.1301921854 + CARBON 6.0 0.7029171257 -0.2439135730 0.1352042428 + CARBON 6.0 0.0546479412 0.9077414647 -0.3048855922 + OXYGEN 8.0 0.6558729937 -2.4979710708 0.8841746001 + OXYGEN 8.0 -1.9519512217 1.2178630715 1.5938734595 + OXYGEN 8.0 -1.2916983255 -1.5624393797 0.3526805811 + CARBON 6.0 0.0504960856 -1.5207258704 0.4875583536 + CARBON 6.0 -2.2511578951 1.0621238476 0.4364406253 + OXYGEN 8.0 -1.3128891498 0.9443939444 -0.5544735321 + HYDROGEN 1.0 -1.6536087757 -2.4086919447 0.6056470675 + HYDROGEN 1.0 2.5860847038 -1.0908210253 0.6190877227 + HYDROGEN 1.0 0.2305178663 2.9206076414 -0.9311848991 + HYDROGEN 1.0 3.8740244299 0.9487334521 0.1133845529 + HYDROGEN 1.0 2.6874884455 2.9726706871 -0.6615054985 + HYDROGEN 1.0 -3.7402121358 0.0525277903 -0.6596381599 + HYDROGEN 1.0 -4.3531896494 1.0690848672 0.6593929683 + HYDROGEN 1.0 -3.7672737542 1.7825005919 -0.8520803649 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0229834 1.0705168 + 2 STRETCH 1 6 2.6378507 1.3958906 + 3 STRETCH 1 3 2.6102337 1.3812763 + 4 STRETCH 2 7 2.6123925 1.3824187 + 5 STRETCH 2 4 2.6155239 1.3840758 + 6 STRETCH 2 16 2.0230685 1.0705618 + 7 STRETCH 3 4 2.6228243 1.3879389 + 8 STRETCH 3 17 2.0248947 1.0715282 + 9 STRETCH 4 18 2.0263268 1.0722860 + 10 STRETCH 5 20 2.0357238 1.0772587 + 11 STRETCH 5 12 2.8114280 1.4877437 + 12 STRETCH 5 21 2.0456381 1.0825052 + 13 STRETCH 5 19 2.0438112 1.0815384 + 14 STRETCH 6 11 2.7901830 1.4765014 + 15 STRETCH 6 7 2.6322474 1.3929255 + 16 STRETCH 7 13 2.6278712 1.3906097 + 17 STRETCH 8 11 2.2980139 1.2160567 + 18 STRETCH 9 12 2.2782213 1.2055829 + 19 STRETCH 10 14 1.8037874 0.9545232 + 20 STRETCH 10 11 2.5503726 1.3495992 + 21 STRETCH 12 13 2.5883862 1.3697151 + 22 BEND 1 3 17 2.0950399 120.0369428 + 23 BEND 1 3 4 2.0864838 119.5467160 + 24 BEND 1 6 11 2.0252985 116.0410576 + 25 BEND 1 6 7 2.0624813 118.1714747 + 26 BEND 2 7 13 2.0341552 116.5485053 + 27 BEND 2 4 3 2.0958652 120.0842324 + 28 BEND 2 7 6 2.1106560 120.9316828 + 29 BEND 2 4 18 2.0884110 119.6571387 + 30 BEND 3 1 6 2.1165743 121.2707765 + 31 BEND 3 1 15 2.1070629 120.7258102 + 32 BEND 3 4 18 2.0989080 120.2585692 + 33 BEND 4 3 17 2.1016555 120.4159915 + 34 BEND 4 2 16 2.1185719 121.3852280 + 35 BEND 4 2 7 2.0943005 119.9945822 + 36 BEND 5 12 13 1.9312352 110.6516252 + 37 BEND 5 12 9 2.2157934 126.9556098 + 38 BEND 6 11 8 2.1565101 123.5589293 + 39 BEND 6 7 13 2.1366985 122.4238054 + 40 BEND 6 1 15 2.0595314 118.0024580 + 41 BEND 6 11 10 2.0289841 116.2522257 + 42 BEND 7 13 12 2.1484567 123.0975027 + 43 BEND 7 6 11 2.1953325 125.7832883 + 44 BEND 7 2 16 2.0702427 118.6161667 + 45 BEND 8 11 10 2.0976835 120.1884103 + 46 BEND 9 12 13 2.1360693 122.3877533 + 47 BEND 11 10 14 1.9584198 112.2091905 + 48 BEND 12 5 19 1.9047553 109.1344388 + 49 BEND 12 5 21 1.9168894 109.8296703 + 50 BEND 12 5 20 1.9192397 109.9643368 + 51 BEND 19 5 21 1.8694808 107.1133608 + 52 BEND 19 5 20 1.9298309 110.5711674 + 53 BEND 20 5 21 1.9229766 110.1784461 + 54 TORSION 1 6 7 13 3.0724600 176.0389908 + 55 TORSION 1 3 4 18 3.1414340 179.9909082 + 56 TORSION 1 6 7 2 -0.0047891 -0.2743928 + 57 TORSION 1 3 4 2 -0.0017152 -0.0982754 + 58 TORSION 1 6 11 10 3.1406610 179.9466218 + 59 TORSION 1 6 11 8 0.0032574 0.1866365 + 60 TORSION 2 7 6 11 3.1232653 178.9499197 + 61 TORSION 2 4 3 17 -3.1395549 -179.8832447 + 62 TORSION 2 7 13 12 -1.8195243 -104.2510607 + 63 TORSION 3 1 6 7 0.0025186 0.1443032 + 64 TORSION 3 4 2 16 -3.1292061 -179.2903024 + 65 TORSION 3 4 2 7 -0.0005261 -0.0301456 + 66 TORSION 3 1 6 11 -3.1268505 -179.1553350 + 67 TORSION 4 2 7 13 -3.0770319 -176.3009409 + 68 TORSION 4 3 1 15 -3.1345739 -179.5978538 + 69 TORSION 4 2 7 6 0.0038506 0.2206235 + 70 TORSION 4 3 1 6 0.0006882 0.0394333 + 71 TORSION 5 12 13 7 -3.0805665 -176.5034607 + 72 TORSION 6 11 10 14 -3.1291863 -179.2891678 + 73 TORSION 6 7 13 12 1.3837634 79.2838009 + 74 TORSION 6 7 2 16 3.1328860 179.5011456 + 75 TORSION 6 1 3 17 3.1385423 179.8252299 + 76 TORSION 7 6 11 10 0.0123514 0.7076827 + 77 TORSION 7 6 11 8 -3.1250522 -179.0523026 + 78 TORSION 7 2 4 18 3.1395194 179.8812088 + 79 TORSION 7 6 1 15 3.1379478 179.7911644 + 80 TORSION 7 13 12 9 0.0743271 4.2586269 + 81 TORSION 8 11 10 14 0.0083678 0.4794418 + 82 TORSION 9 12 5 19 -2.1467877 -123.0018726 + 83 TORSION 9 12 5 21 2.0918605 119.8547763 + 84 TORSION 9 12 5 20 -0.0271089 -1.5532270 + 85 TORSION 11 6 1 15 0.0085788 0.4915262 + 86 TORSION 11 6 7 13 -0.0826710 -4.7366967 + 87 TORSION 13 12 5 19 1.0088607 57.8034585 + 88 TORSION 13 12 5 21 -1.0356765 -59.3398926 + 89 TORSION 13 12 5 20 3.1285394 179.2521040 + 90 TORSION 13 7 2 16 0.0520035 2.9795811 + 91 TORSION 15 1 3 17 0.0032802 0.1879427 + 92 TORSION 16 2 4 18 0.0108394 0.6210520 + 93 TORSION 17 3 4 18 0.0035943 0.2059389 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7628949 * 1.3812763 * 2.3927173 * 5.8533556 + 2 CARB 2.7628949 * 0.0000000 2.4016541 * 1.3840758 * 4.5419853 + 3 CARB 1.3812763 * 2.4016541 * 0.0000000 1.3879389 * 6.4353260 + 4 CARB 2.3927173 * 1.3840758 * 1.3879389 * 0.0000000 5.8761315 + 5 CARB 5.8533556 4.5419853 6.4353260 5.8761315 0.0000000 + 6 CARB 1.3958906 * 2.4147269 * 2.4203583 * 2.7903352 * 4.5076020 + 7 CARB 2.3926291 * 1.3824187 * 2.7709102 * 2.3957892 * 3.6844782 + 8 OXYG 2.7720304 * 4.7902367 4.1532103 4.9888646 5.6132664 + 9 OXYG 4.4837335 3.5848041 5.0301802 4.6503258 2.4131764 * + 10 OXYG 3.6455749 4.2699477 4.8175141 5.0654690 3.4905517 + 11 CARB 2.4368458 * 3.8056912 3.7295354 4.2631706 4.4928564 + 12 CARB 4.5261453 3.3380552 5.0810087 4.5924500 1.4877437 * + 13 OXYG 3.6878622 2.3586722 * 4.1584344 3.6370735 2.3509345 * + 14 HYDR 4.3571625 5.2190029 5.6129122 5.9678714 3.9960157 + 15 HYDR 1.0705168 * 3.8332597 2.1365707 * 3.3694282 6.5924342 + 16 HYDR 3.8331936 1.0705618 * 3.3805632 2.1459535 * 4.3861149 + 17 HYDR 2.1302173 * 3.3746247 1.0715282 * 2.1401930 * 7.5028846 + 18 HYDR 3.3670160 2.1293612 * 2.1391721 * 1.0722860 * 6.6380801 + 19 HYDR 5.9116553 4.9328256 6.6415355 6.2242001 1.0815384 * + 20 HYDR 6.5800884 5.3605505 7.1942654 6.6634426 1.0772587 * + 21 HYDR 6.2886029 4.5488221 6.6839675 5.9303857 1.0825052 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958906 * 2.3926291 * 2.7720304 * 4.4837335 3.6455749 + 2 CARB 2.4147269 * 1.3824187 * 4.7902367 3.5848041 4.2699477 + 3 CARB 2.4203583 * 2.7709102 * 4.1532103 5.0301802 4.8175141 + 4 CARB 2.7903352 * 2.3957892 * 4.9888646 4.6503258 5.0654690 + 5 CARB 4.5076020 3.6844782 5.6132664 2.4131764 * 3.4905517 + 6 CARB 0.0000000 1.3929255 * 2.3756988 * 3.3634555 2.4008951 * + 7 CARB 1.3929255 * 0.0000000 3.6570772 2.7799103 * 2.8890889 * + 8 OXYG 2.3756988 * 3.6570772 0.0000000 4.5947626 2.2250257 * + 9 OXYG 3.3634555 2.7799103 * 4.5947626 0.0000000 3.1155377 + 10 OXYG 2.4008951 * 2.8890889 * 2.2250257 * 3.1155377 0.0000000 + 11 CARB 1.4765014 * 2.5544937 * 1.2160567 * 3.5684167 1.3495992 * + 12 CARB 3.2439230 2.4269609 * 4.6179617 1.2055829 * 2.7956950 * + 13 OXYG 2.4395092 * 1.3906097 * 4.2184843 2.2580037 * 2.6660066 * + 14 HYDR 3.2343154 3.8400444 2.3279292 * 3.7706101 0.9545232 * + 15 HYDR 2.1207818 * 3.3550187 2.4033434 * 5.1840138 3.9154307 + 16 HYDR 3.3726164 2.1153750 * 5.7303972 3.7467893 4.9054218 + 17 HYDR 3.3880385 3.8424298 4.7781155 6.0171647 5.7487340 + 18 HYDR 3.8626007 3.3649606 6.0369288 5.4488975 6.1179837 + 19 HYDR 4.5233892 3.9061750 5.3116821 3.1039005 3.1029225 + 20 HYDR 5.2500433 4.5149637 6.1534643 2.5809562 * 4.0486691 + 21 HYDR 5.0063651 3.9587512 6.3954082 3.0978866 4.3322680 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4368458 * 4.5261453 3.6878622 4.3571625 1.0705168 * + 2 CARB 3.8056912 3.3380552 2.3586722 * 5.2190029 3.8332597 + 3 CARB 3.7295354 5.0810087 4.1584344 5.6129122 2.1365707 * + 4 CARB 4.2631706 4.5924500 3.6370735 5.9678714 3.3694282 + 5 CARB 4.4928564 1.4877437 * 2.3509345 * 3.9960157 6.5924342 + 6 CARB 1.4765014 * 3.2439230 2.4395092 * 3.2343154 2.1207818 * + 7 CARB 2.5544937 * 2.4269609 * 1.3906097 * 3.8400444 3.3550187 + 8 OXYG 1.2160567 * 4.6179617 4.2184843 2.3279292 * 2.4033434 * + 9 OXYG 3.5684167 1.2055829 * 2.2580037 * 3.7706101 5.1840138 + 10 OXYG 1.3495992 * 2.7956950 * 2.6660066 * 0.9545232 * 3.9154307 + 11 CARB 0.0000000 3.4599620 3.0035754 1.9252018 * 2.5751365 * + 12 CARB 3.4599620 0.0000000 1.3697151 * 3.5259407 5.2978720 + 13 OXYG 3.0035754 1.3697151 * 0.0000000 3.5644291 4.5520702 + 14 HYDR 1.9252018 * 3.5259407 3.5644291 0.0000000 4.4398159 + 15 HYDR 2.5751365 * 5.2978720 4.5520702 4.4398159 0.0000000 + 16 HYDR 4.6659065 3.3886688 2.5356335 * 5.8577487 4.9034274 + 17 HYDR 4.5670126 6.1347438 5.2297348 6.4860895 2.4646109 * + 18 HYDR 5.3352309 5.4079481 4.4864667 7.0292151 4.2617094 + 19 HYDR 4.2615321 2.1066455 * 2.5881232 * 3.4659000 6.5547249 + 20 HYDR 5.1116626 2.1138339 * 3.2760413 4.4029033 7.2677608 + 21 HYDR 5.2231507 2.1160899 * 2.6105548 * 4.9151443 7.1263929 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8331936 2.1302173 * 3.3670160 5.9116553 6.5800884 + 2 CARB 1.0705618 * 3.3746247 2.1293612 * 4.9328256 5.3605505 + 3 CARB 3.3805632 1.0715282 * 2.1391721 * 6.6415355 7.1942654 + 4 CARB 2.1459535 * 2.1401930 * 1.0722860 * 6.2242001 6.6634426 + 5 CARB 4.3861149 7.5028846 6.6380801 1.0815384 * 1.0772587 * + 6 CARB 3.3726164 3.3880385 3.8626007 4.5233892 5.2500433 + 7 CARB 2.1153750 * 3.8424298 3.3649606 3.9061750 4.5149637 + 8 OXYG 5.7303972 4.7781155 6.0369288 5.3116821 6.1534643 + 9 OXYG 3.7467893 6.0171647 5.4488975 3.1039005 2.5809562 * + 10 OXYG 4.9054218 5.7487340 6.1179837 3.1029225 4.0486691 + 11 CARB 4.6659065 4.5670126 5.3352309 4.2615321 5.1116626 + 12 CARB 3.3886688 6.1347438 5.4079481 2.1066455 * 2.1138339 * + 13 OXYG 2.5356335 * 5.2297348 4.4864667 2.5881232 * 3.2760413 + 14 HYDR 5.8577487 6.4860895 7.0292151 3.4659000 4.4029033 + 15 HYDR 4.9034274 2.4646109 * 4.2617094 6.5547249 7.2677608 + 16 HYDR 0.0000000 4.2725348 2.4722747 * 4.9057432 5.1931156 + 17 HYDR 4.2725348 0.0000000 2.4707578 * 7.7056698 8.2461907 + 18 HYDR 2.4722747 * 2.4707578 * 0.0000000 7.0599273 7.4121225 + 19 HYDR 4.9057432 7.7056698 7.0599273 0.0000000 1.7745345 * + 20 HYDR 5.1931156 8.2461907 7.4121225 1.7745345 * 0.0000000 + 21 HYDR 4.1573890 7.7470464 6.5663368 1.7408539 * 1.7711045 * + + 21 HYDR + + 1 CARB 6.2886029 + 2 CARB 4.5488221 + 3 CARB 6.6839675 + 4 CARB 5.9303857 + 5 CARB 1.0825052 * + 6 CARB 5.0063651 + 7 CARB 3.9587512 + 8 OXYG 6.3954082 + 9 OXYG 3.0978866 + 10 OXYG 4.3322680 + 11 CARB 5.2231507 + 12 CARB 2.1160899 * + 13 OXYG 2.6105548 * + 14 HYDR 4.9151443 + 15 HYDR 7.1263929 + 16 HYDR 4.1573890 + 17 HYDR 7.7470464 + 18 HYDR 6.5663368 + 19 HYDR 1.7408539 * + 20 HYDR 1.7711045 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 139.6 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.7 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 139.7 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.8 SECONDS, CPU UTILIZATION IS 99.93% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6753671283 -644.6753671283 0.002724638 0.001046713 0.000000000 0.000000000 25999808 592518 + 2 1 0 -644.6754881243 -0.0001209960 0.001396492 0.000390202 0.000000000 0.000000000 23714159 734774 + 3 2 0 -644.6755004277 -0.0000123034 0.000225944 0.000081500 0.000000000 0.000000000 22565064 767900 + 4 3 0 -644.6755007685 -0.0000003407 0.000119648 0.000036266 0.000000000 0.000000000 21000148 807847 + 5 4 0 -644.6755008789 -0.0000001104 0.000042712 0.000011813 0.000000000 0.000000000 20217316 829167 + 6 5 0 -644.6755008915 -0.0000000126 0.000025257 0.000004668 0.000000000 0.000000000 18678146 865206 + 7 6 0 -644.6755008941 -0.0000000026 0.000009002 0.000002462 0.000000000 0.000000000 17938280 883270 + 8 7 0 -644.6755008938 0.0000000003 0.000002915 0.000000860 0.000000000 0.000000000 16343824 917261 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.7 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6755008938 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 12.80 TOTAL CPU TIME = 152.5 ( 2.5 MIN) + TOTAL WALL CLOCK TIME= 152.6 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 152.7 ( 2.5 MIN) + TOTAL WALL CLOCK TIME= 152.8 SECONDS, CPU UTILIZATION IS 99.93% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.38 TOTAL CPU TIME = 156.1 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 156.1 SECONDS, CPU UTILIZATION IS 99.94% + + NSERCH= 7 ENERGY= -644.6755009 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001923 -0.0001479 -0.0006361 + 2 CARBON 6.0 0.0000235 0.0003945 0.0009276 + 3 CARBON 6.0 -0.0000632 -0.0002238 -0.0000361 + 4 CARBON 6.0 -0.0001322 0.0000587 0.0000273 + 5 CARBON 6.0 -0.0009711 0.0003186 0.0021938 + 6 CARBON 6.0 0.0002744 0.0001482 -0.0005773 + 7 CARBON 6.0 0.0005775 0.0009861 0.0002362 + 8 OXYGEN 8.0 -0.0000933 0.0002680 0.0006472 + 9 OXYGEN 8.0 0.0000922 -0.0007806 0.0009434 + 10 OXYGEN 8.0 -0.0005454 -0.0001609 0.0007826 + 11 CARBON 6.0 0.0003931 -0.0002267 -0.0005032 + 12 CARBON 6.0 -0.0002484 0.0022062 -0.0009593 + 13 OXYGEN 8.0 -0.0002064 -0.0026905 -0.0007465 + 14 HYDROGEN 1.0 0.0001749 0.0000363 -0.0004255 + 15 HYDROGEN 1.0 -0.0000928 0.0000239 0.0000717 + 16 HYDROGEN 1.0 -0.0000009 -0.0000989 -0.0001016 + 17 HYDROGEN 1.0 -0.0000567 0.0000856 0.0001025 + 18 HYDROGEN 1.0 0.0000030 -0.0000803 -0.0000715 + 19 HYDROGEN 1.0 0.0003203 0.0004920 -0.0010306 + 20 HYDROGEN 1.0 0.0000993 -0.0000528 -0.0000745 + 21 HYDROGEN 1.0 0.0002597 -0.0005554 -0.0007700 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2707018 0.0015889 + 2 SYM.CRD. 0.4830022 0.0004355 + 3 SYM.CRD. 0.5809989 -0.0002164 + 4 SYM.CRD. 0.6848253 -0.0005624 + 5 SYM.CRD. 2.5156745 0.0001152 + 6 SYM.CRD. -0.5359612 -0.0001484 + 7 SYM.CRD. 3.8224386 -0.0001297 + 8 SYM.CRD. 0.9394544 0.0001577 + 9 SYM.CRD. 1.4213746 0.0000393 + 10 SYM.CRD. 0.8732485 0.0001961 + 11 SYM.CRD. 0.0629528 0.0001975 + 12 SYM.CRD. 1.2647814 -0.0002298 + 13 SYM.CRD. -2.0696948 -0.0000680 + 14 SYM.CRD. 0.3192009 -0.0000315 + 15 SYM.CRD. 1.4737057 -0.0000216 + 16 SYM.CRD. 1.6114241 0.0000389 + 17 SYM.CRD. -0.2558605 0.0003349 + 18 SYM.CRD. 0.2476922 -0.0006962 + 19 SYM.CRD. 1.0528523 0.0001207 + 20 SYM.CRD. -1.3088719 -0.0004910 + 21 SYM.CRD. -0.8128607 0.0000109 + 22 SYM.CRD. -1.6177669 0.0001494 + 23 SYM.CRD. -1.3080527 -0.0002003 + 24 SYM.CRD. 0.3763591 -0.0002317 + 25 SYM.CRD. -0.0474835 -0.0007359 + 26 SYM.CRD. 0.5534167 0.0000551 + 27 SYM.CRD. 1.1177211 0.0004432 + 28 SYM.CRD. 0.8933391 0.0000078 + 29 SYM.CRD. 0.0222839 -0.0004051 + 30 SYM.CRD. -0.3014642 -0.0005087 + 31 SYM.CRD. 1.0187856 0.0007175 + 32 SYM.CRD. -0.0595535 0.0003975 + 33 SYM.CRD. 0.2504234 -0.0003547 + 34 SYM.CRD. 0.0539554 0.0002621 + 35 SYM.CRD. -0.7624653 -0.0003893 + 36 SYM.CRD. 0.3591593 -0.0004432 + 37 SYM.CRD. -0.2092958 0.0001815 + 38 SYM.CRD. 0.2289180 0.0003640 + 39 SYM.CRD. -0.3392969 -0.0003414 + 40 SYM.CRD. 0.2762213 -0.0002727 + 41 SYM.CRD. -0.1140640 0.0000776 + 42 SYM.CRD. -1.0353814 0.0001810 + 43 SYM.CRD. -0.1303362 0.0003161 + 44 SYM.CRD. 0.3244998 -0.0002797 + 45 SYM.CRD. 0.4073586 -0.0001224 + 46 SYM.CRD. 0.2570633 0.0000817 + 47 SYM.CRD. 0.2131388 -0.0000953 + 48 SYM.CRD. 2.8212779 -0.0003233 + 49 SYM.CRD. 1.8380535 -0.0009166 + 50 SYM.CRD. 0.0431181 0.0000449 + 51 SYM.CRD. 0.2565105 0.0004983 + 52 SYM.CRD. -0.1871628 0.0004610 + 53 SYM.CRD. 0.5829481 0.0010386 + 54 SYM.CRD. -0.3944857 0.0010273 + 55 SYM.CRD. -0.7235130 0.0000227 + 56 SYM.CRD. 0.3852242 -0.0002205 + 57 SYM.CRD. 0.0626565 -0.0000221 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0026906 RMS GRADIENT = 0.0006781 + + NSERCH: 7 E= -644.6755008938 GRAD. MAX= 0.0026906 R.M.S.= 0.0006781 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000639524 + PREDICTED ENERGY CHANGE WAS -0.0000534015 RATIO= 1.198 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.020915 + RADIUS OF STEP TAKEN= 0.02091 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005982 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0897570107 -0.2049100017 0.2800997095 + CARBON 6.0 0.7662143634 2.0590543542 -0.5891405013 + CARBON 6.0 2.8089136519 0.9399800011 -0.0036116660 + CARBON 6.0 2.1422529335 2.0764738982 -0.4393323562 + CARBON 6.0 -3.6238946940 0.9801582789 -0.1282296301 + CARBON 6.0 0.7018794476 -0.2434458492 0.1364550403 + CARBON 6.0 0.0546714358 0.9086775318 -0.3049616800 + OXYGEN 8.0 0.6543473038 -2.4985438128 0.8814905338 + OXYGEN 8.0 -1.9501761208 1.2249819973 1.5935608524 + OXYGEN 8.0 -1.2924880648 -1.5632327877 0.3496838036 + CARBON 6.0 0.0493487995 -1.5203124861 0.4873774669 + CARBON 6.0 -2.2502552426 1.0619747866 0.4373820937 + OXYGEN 8.0 -1.3124095581 0.9462793215 -0.5541744736 + HYDROGEN 1.0 -1.6544665728 -2.4098193833 0.6024401496 + HYDROGEN 1.0 2.5857688301 -1.0896933079 0.6223736290 + HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601052 + HYDROGEN 1.0 3.8737612193 0.9474921286 0.1157811375 + HYDROGEN 1.0 2.6891034911 2.9714474065 -0.6625252320 + HYDROGEN 1.0 -3.7379923592 0.0396697886 -0.6495058749 + HYDROGEN 1.0 -4.3506287023 1.0613198836 0.6632576534 + HYDROGEN 1.0 -3.7721551899 1.7726280937 -0.8502273790 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0229962 1.0705235 + 2 STRETCH 1 6 2.6377237 1.3958234 + 3 STRETCH 1 3 2.6105944 1.3814672 + 4 STRETCH 2 7 2.6119389 1.3821786 + 5 STRETCH 2 4 2.6159078 1.3842789 + 6 STRETCH 2 16 2.0230502 1.0705521 + 7 STRETCH 3 4 2.6225063 1.3877707 + 8 STRETCH 3 17 2.0249288 1.0715463 + 9 STRETCH 4 18 2.0263628 1.0723051 + 10 STRETCH 5 20 2.0363336 1.0775814 + 11 STRETCH 5 12 2.8115007 1.4877822 + 12 STRETCH 5 21 2.0451606 1.0822524 + 13 STRETCH 5 19 2.0434097 1.0813259 + 14 STRETCH 6 11 2.7897190 1.4762558 + 15 STRETCH 6 7 2.6328402 1.3932391 + 16 STRETCH 7 13 2.6269444 1.3901192 + 17 STRETCH 8 11 2.2976184 1.2158474 + 18 STRETCH 9 12 2.2781728 1.2055572 + 19 STRETCH 10 14 1.8042906 0.9547895 + 20 STRETCH 10 11 2.5503096 1.3495658 + 21 STRETCH 12 13 2.5883896 1.3697169 + 22 BEND 1 3 17 2.0946811 120.0163888 + 23 BEND 1 3 4 2.0864425 119.5443522 + 24 BEND 1 6 11 2.0251897 116.0348211 + 25 BEND 1 6 7 2.0619745 118.1424376 + 26 BEND 2 7 13 2.0340870 116.5445991 + 27 BEND 2 4 3 2.0957765 120.0791498 + 28 BEND 2 7 6 2.1109335 120.9475823 + 29 BEND 2 4 18 2.0885370 119.6643567 + 30 BEND 3 1 6 2.1168942 121.2891009 + 31 BEND 3 1 15 2.1053059 120.6251425 + 32 BEND 3 4 18 2.0988713 120.2564644 + 33 BEND 4 3 17 2.1020577 120.4390352 + 34 BEND 4 2 16 2.1175369 121.3259298 + 35 BEND 4 2 7 2.0943449 119.9971263 + 36 BEND 5 12 13 1.9308390 110.6289241 + 37 BEND 5 12 9 2.2166143 127.0026438 + 38 BEND 6 11 8 2.1567659 123.5735806 + 39 BEND 6 7 13 2.1364921 122.4119820 + 40 BEND 6 1 15 2.0609748 118.0851596 + 41 BEND 6 11 10 2.0294488 116.2788528 + 42 BEND 7 13 12 2.1482098 123.0833547 + 43 BEND 7 6 11 2.1959600 125.8192427 + 44 BEND 7 2 16 2.0712465 118.6736835 + 45 BEND 8 11 10 2.0969706 120.1475662 + 46 BEND 9 12 13 2.1356033 122.3610544 + 47 BEND 11 10 14 1.9585794 112.2183308 + 48 BEND 12 5 19 1.9055331 109.1790043 + 49 BEND 12 5 21 1.9175394 109.8669128 + 50 BEND 12 5 20 1.9169608 109.8337655 + 51 BEND 19 5 21 1.8763419 107.5064695 + 52 BEND 19 5 20 1.9266919 110.3913149 + 53 BEND 20 5 21 1.9203357 110.0271330 + 54 TORSION 1 6 7 13 3.0741272 176.1345147 + 55 TORSION 1 3 4 18 3.1412880 179.9825465 + 56 TORSION 1 6 7 2 -0.0031766 -0.1820041 + 57 TORSION 1 3 4 2 -0.0013916 -0.0797317 + 58 TORSION 1 6 11 10 -3.1410494 -179.9688728 + 59 TORSION 1 6 11 8 0.0006592 0.0377715 + 60 TORSION 2 7 6 11 3.1260280 179.1082086 + 61 TORSION 2 4 3 17 -3.1399812 -179.9076692 + 62 TORSION 2 7 13 12 -1.8230495 -104.4530413 + 63 TORSION 3 1 6 7 0.0014698 0.0842116 + 64 TORSION 3 4 2 16 -3.1302660 -179.3510296 + 65 TORSION 3 4 2 7 -0.0002910 -0.0166754 + 66 TORSION 3 1 6 11 -3.1289434 -179.2752509 + 67 TORSION 4 2 7 13 -3.0783039 -176.3738235 + 68 TORSION 4 3 1 15 -3.1358077 -179.6685492 + 69 TORSION 4 2 7 6 0.0026243 0.1503612 + 70 TORSION 4 3 1 6 0.0007844 0.0449439 + 71 TORSION 5 12 13 7 -3.0734134 -176.0936179 + 72 TORSION 6 11 10 14 -3.1286931 -179.2609124 + 73 TORSION 6 7 13 12 1.3801733 79.0781059 + 74 TORSION 6 7 2 16 3.1329057 179.5022743 + 75 TORSION 6 1 3 17 3.1393869 179.8736194 + 76 TORSION 7 6 11 10 0.0127005 0.7276825 + 77 TORSION 7 6 11 8 -3.1287762 -179.2656732 + 78 TORSION 7 2 4 18 3.1402211 179.9214163 + 79 TORSION 7 6 1 15 3.1381851 179.8047616 + 80 TORSION 7 13 12 9 0.0843086 4.8305298 + 81 TORSION 8 11 10 14 0.0127878 0.7326858 + 82 TORSION 9 12 5 19 -2.1430612 -122.7883608 + 83 TORSION 9 12 5 21 2.0864504 119.5448023 + 84 TORSION 9 12 5 20 -0.0281919 -1.6152781 + 85 TORSION 11 6 1 15 0.0077719 0.4452991 + 86 TORSION 11 6 7 13 -0.0798536 -4.5752726 + 87 TORSION 13 12 5 19 1.0155917 58.1891205 + 88 TORSION 13 12 5 21 -1.0380820 -59.4777164 + 89 TORSION 13 12 5 20 3.1304610 179.3622032 + 90 TORSION 13 7 2 16 0.0519775 2.9780897 + 91 TORSION 15 1 3 17 0.0027947 0.1601263 + 92 TORSION 16 2 4 18 0.0102462 0.5870622 + 93 TORSION 17 3 4 18 0.0026984 0.1546089 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7627664 * 1.3814672 * 2.3927078 * 5.8495244 + 2 CARB 2.7627664 * 0.0000000 2.4016227 * 1.3842789 * 4.5441735 + 3 CARB 1.3814672 * 2.4016227 * 0.0000000 1.3877707 * 6.4341407 + 4 CARB 2.3927078 * 1.3842789 * 1.3877707 * 0.0000000 5.8776825 + 5 CARB 5.8495244 4.5441735 6.4341407 5.8776825 0.0000000 + 6 CARB 1.3958234 * 2.4149814 * 2.4206835 * 2.7907409 * 4.5032862 + 7 CARB 2.3924772 * 1.3821786 * 2.7708558 * 2.3957880 * 3.6835027 + 8 OXYG 2.7717915 * 4.7902997 4.1531925 4.9889100 5.6057344 + 9 OXYG 4.4822797 3.5831047 5.0280336 4.6481898 2.4136767 * + 10 OXYG 3.6454718 4.2709028 4.8179236 5.0663060 3.4832020 + 11 CARB 2.4364961 * 3.8058710 3.7295184 4.2633216 4.4859830 + 12 CARB 4.5238746 3.3387131 5.0798177 4.5925989 1.4877822 * + 13 OXYG 3.6872737 2.3580009 * 4.1579399 3.6366498 2.3506468 * + 14 HYDR 4.3571480 5.2201909 5.6133963 5.9688522 3.9880414 + 15 HYDR 1.0705235 * 3.8331654 2.1357024 * 3.3687595 6.5884453 + 16 HYDR 3.8330787 1.0705521 * 3.3801379 2.1455188 * 4.3920827 + 17 HYDR 2.1301883 * 3.3748085 1.0715463 * 2.1402971 * 7.5016966 + 18 HYDR 3.3670468 2.1296359 * 2.1390141 * 1.0723051 * 6.6411332 + 19 HYDR 5.9064921 4.9365409 6.6400087 6.2265583 1.0813259 * + 20 HYDR 6.5748548 5.3615351 7.1915565 6.6636142 1.0775814 * + 21 HYDR 6.2889038 4.5548880 6.6873409 5.9364451 1.0822524 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958234 * 2.3924772 * 2.7717915 * 4.4822797 3.6454718 + 2 CARB 2.4149814 * 1.3821786 * 4.7902997 3.5831047 4.2709028 + 3 CARB 2.4206835 * 2.7708558 * 4.1531925 5.0280336 4.8179236 + 4 CARB 2.7907409 * 2.3957880 * 4.9889100 4.6481898 5.0663060 + 5 CARB 4.5032862 3.6835027 5.6057344 2.4136767 * 3.4832020 + 6 CARB 0.0000000 1.3932391 * 2.3754587 * 3.3634560 2.4010010 * + 7 CARB 1.3932391 * 0.0000000 3.6573812 2.7791815 * 2.8902837 * + 8 OXYG 2.3754587 * 3.6573812 0.0000000 4.5994816 2.2243635 * + 9 OXYG 3.3634560 2.7791815 * 4.5994816 0.0000000 3.1231275 + 10 OXYG 2.4010010 * 2.8902837 * 2.2243635 * 3.1231275 0.0000000 + 11 CARB 1.4762558 * 2.5549603 * 1.2158474 * 3.5718879 1.3495658 * + 12 CARB 3.2418790 2.4263679 * 4.6164100 1.2055572 * 2.7958404 * + 13 OXYG 2.4392161 * 1.3901192 * 4.2185392 2.2576954 * 2.6673972 * + 14 HYDR 3.2346071 3.8414779 2.3273080 * 3.7790932 0.9547895 * + 15 HYDR 2.1216246 * 3.3555761 2.4046601 * 5.1841801 3.9165643 + 16 HYDR 3.3732520 2.1157682 * 5.7309578 3.7455458 4.9073534 + 17 HYDR 3.3881551 3.8423922 4.7776669 6.0149048 5.7487896 + 18 HYDR 3.8630257 3.3649819 6.0369712 5.4463732 6.1189021 + 19 HYDR 4.5177816 3.9061725 5.2989741 3.1036431 3.0900110 + 20 HYDR 5.2447853 4.5130276 6.1457335 2.5796166 * 4.0421318 + 21 HYDR 5.0055052 3.9608493 6.3902802 3.0970349 4.3262575 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4364961 * 4.5238746 3.6872737 4.3571480 1.0705235 * + 2 CARB 3.8058710 3.3387131 2.3580009 * 5.2201909 3.8331654 + 3 CARB 3.7295184 5.0798177 4.1579399 5.6133963 2.1357024 * + 4 CARB 4.2633216 4.5925989 3.6366498 5.9688522 3.3687595 + 5 CARB 4.4859830 1.4877822 * 2.3506468 * 3.9880414 6.5884453 + 6 CARB 1.4762558 * 3.2418790 2.4392161 * 3.2346071 2.1216246 * + 7 CARB 2.5549603 * 2.4263679 * 1.3901192 * 3.8414779 3.3555761 + 8 OXYG 1.2158474 * 4.6164100 4.2185392 2.3273080 * 2.4046601 * + 9 OXYG 3.5718879 1.2055572 * 2.2576954 * 3.7790932 5.1841801 + 10 OXYG 1.3495658 * 2.7958404 * 2.6673972 * 0.9547895 * 3.9165643 + 11 CARB 0.0000000 3.4581622 3.0038794 1.9254736 * 2.5762538 * + 12 CARB 3.4581622 0.0000000 1.3697169 * 3.5264094 5.2963220 + 13 OXYG 3.0038794 1.3697169 * 0.0000000 3.5662528 4.5524987 + 14 HYDR 1.9254736 * 3.5264094 3.5662528 0.0000000 4.4410276 + 15 HYDR 2.5762538 * 5.2963220 4.5524987 4.4410276 0.0000000 + 16 HYDR 4.6667240 3.3914239 2.5360391 * 5.8599815 4.9033616 + 17 HYDR 4.5666480 6.1335235 5.2292647 6.4861144 2.4628611 * + 18 HYDR 5.3353995 5.4086178 4.4861066 7.0302753 4.2608106 + 19 HYDR 4.2508824 2.1070820 * 2.5912315 * 3.4508616 6.5485185 + 20 HYDR 5.1044649 2.1124841 * 3.2750803 4.3956566 7.2623784 + 21 HYDR 5.2188636 2.1163992 * 2.6116754 * 4.9079237 7.1263339 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8330787 2.1301883 * 3.3670468 5.9064921 6.5748548 + 2 CARB 1.0705521 * 3.3748085 2.1296359 * 4.9365409 5.3615351 + 3 CARB 3.3801379 1.0715463 * 2.1390141 * 6.6400087 7.1915565 + 4 CARB 2.1455188 * 2.1402971 * 1.0723051 * 6.2265583 6.6636142 + 5 CARB 4.3920827 7.5016966 6.6411332 1.0813259 * 1.0775814 * + 6 CARB 3.3732520 3.3881551 3.8630257 4.5177816 5.2447853 + 7 CARB 2.1157682 * 3.8423922 3.3649819 3.9061725 4.5130276 + 8 OXYG 5.7309578 4.7776669 6.0369712 5.2989741 6.1457335 + 9 OXYG 3.7455458 6.0149048 5.4463732 3.1036431 2.5796166 * + 10 OXYG 4.9073534 5.7487896 6.1189021 3.0900110 4.0421318 + 11 CARB 4.6667240 4.5666480 5.3353995 4.2508824 5.1044649 + 12 CARB 3.3914239 6.1335235 5.4086178 2.1070820 * 2.1124841 * + 13 OXYG 2.5360391 * 5.2292647 4.4861066 2.5912315 * 3.2750803 + 14 HYDR 5.8599815 6.4861144 7.0302753 3.4508616 4.3956566 + 15 HYDR 4.9033616 2.4628611 * 4.2608106 6.5485185 7.2623784 + 16 HYDR 0.0000000 4.2722365 2.4716469 * 4.9143398 5.1978090 + 17 HYDR 4.2722365 0.0000000 2.4709451 * 7.7038041 8.2433778 + 18 HYDR 2.4716469 * 2.4709451 * 0.0000000 7.0642091 7.4137788 + 19 HYDR 4.9143398 7.7038041 7.0642091 0.0000000 1.7726929 * + 20 HYDR 5.1978090 8.2433778 7.4137788 1.7726929 * 0.0000000 + 21 HYDR 4.1672677 7.7507457 6.5742120 1.7448784 * 1.7695276 * + + 21 HYDR + + 1 CARB 6.2889038 + 2 CARB 4.5548880 + 3 CARB 6.6873409 + 4 CARB 5.9364451 + 5 CARB 1.0822524 * + 6 CARB 5.0055052 + 7 CARB 3.9608493 + 8 OXYG 6.3902802 + 9 OXYG 3.0970349 + 10 OXYG 4.3262575 + 11 CARB 5.2188636 + 12 CARB 2.1163992 * + 13 OXYG 2.6116754 * + 14 HYDR 4.9079237 + 15 HYDR 7.1263339 + 16 HYDR 4.1672677 + 17 HYDR 7.7507457 + 18 HYDR 6.5742120 + 19 HYDR 1.7448784 * + 20 HYDR 1.7695276 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 156.1 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 99.94% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 156.1 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 99.94% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6754864705 -644.6754864705 0.002627369 0.000858595 0.000000000 0.000000000 26003431 592390 + 2 1 0 -644.6755404005 -0.0000539301 0.001249919 0.000291846 0.000000000 0.000000000 23181049 751020 + 3 2 0 -644.6755473652 -0.0000069647 0.000151028 0.000080533 0.000000000 0.000000000 22144251 779752 + 4 3 0 -644.6755475933 -0.0000002281 0.000152285 0.000054127 0.000000000 0.000000000 20436509 822685 + 5 4 0 -644.6755476907 -0.0000000974 0.000050614 0.000012098 0.000000000 0.000000000 20020949 834957 + 6 5 0 -644.6755476989 -0.0000000082 0.000026462 0.000006388 0.000000000 0.000000000 18557076 867437 + 7 6 0 -644.6755477004 -0.0000000015 0.000005474 0.000002219 0.000000000 0.000000000 17787560 884848 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 11.1 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6755477004 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 11.22 TOTAL CPU TIME = 167.3 ( 2.8 MIN) + TOTAL WALL CLOCK TIME= 167.4 SECONDS, CPU UTILIZATION IS 99.93% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 167.5 ( 2.8 MIN) + TOTAL WALL CLOCK TIME= 167.6 SECONDS, CPU UTILIZATION IS 99.94% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.38 TOTAL CPU TIME = 170.9 ( 2.8 MIN) + TOTAL WALL CLOCK TIME= 171.0 SECONDS, CPU UTILIZATION IS 99.94% + + NSERCH= 8 ENERGY= -644.6755477 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001125 -0.0002341 -0.0005080 + 2 CARBON 6.0 -0.0003512 0.0001738 0.0008036 + 3 CARBON 6.0 0.0000304 -0.0000906 -0.0000358 + 4 CARBON 6.0 -0.0000501 0.0000455 0.0000239 + 5 CARBON 6.0 -0.0004825 0.0002881 0.0007677 + 6 CARBON 6.0 0.0001121 -0.0001807 -0.0006447 + 7 CARBON 6.0 0.0003963 0.0011314 0.0002129 + 8 OXYGEN 8.0 -0.0003706 0.0004433 0.0002758 + 9 OXYGEN 8.0 0.0002043 -0.0005201 0.0008446 + 10 OXYGEN 8.0 -0.0001726 -0.0002425 0.0004802 + 11 CARBON 6.0 0.0005255 -0.0000548 0.0000622 + 12 CARBON 6.0 -0.0003505 0.0017862 -0.0005418 + 13 OXYGEN 8.0 0.0000371 -0.0023543 -0.0006714 + 14 HYDROGEN 1.0 0.0000093 -0.0001877 -0.0002812 + 15 HYDROGEN 1.0 0.0001070 0.0001136 0.0000346 + 16 HYDROGEN 1.0 0.0001228 -0.0000119 -0.0000866 + 17 HYDROGEN 1.0 -0.0000359 0.0000438 0.0000793 + 18 HYDROGEN 1.0 0.0000309 -0.0000739 -0.0000424 + 19 HYDROGEN 1.0 0.0001607 0.0002311 -0.0004687 + 20 HYDROGEN 1.0 0.0000620 -0.0000783 -0.0000167 + 21 HYDROGEN 1.0 0.0001275 -0.0002280 -0.0002876 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1887339 0.0018452 + 2 SYM.CRD. 0.6852363 0.0001064 + 3 SYM.CRD. 0.4033029 -0.0000238 + 4 SYM.CRD. 0.3474876 -0.0002352 + 5 SYM.CRD. 2.2833073 -0.0002905 + 6 SYM.CRD. -1.2182032 -0.0002315 + 7 SYM.CRD. 2.8882754 0.0001028 + 8 SYM.CRD. 1.0876251 0.0001795 + 9 SYM.CRD. 1.4698720 -0.0001022 + 10 SYM.CRD. 0.8333076 0.0002325 + 11 SYM.CRD. 0.0998383 0.0002117 + 12 SYM.CRD. 0.3116446 -0.0001573 + 13 SYM.CRD. -2.5325548 0.0002006 + 14 SYM.CRD. 0.2242558 0.0000843 + 15 SYM.CRD. 1.3981194 0.0001370 + 16 SYM.CRD. 1.4947601 -0.0000087 + 17 SYM.CRD. -1.0841939 0.0002317 + 18 SYM.CRD. 0.7273329 -0.0006192 + 19 SYM.CRD. 1.1581781 0.0000887 + 20 SYM.CRD. -1.1698918 -0.0004748 + 21 SYM.CRD. -0.7913337 -0.0000172 + 22 SYM.CRD. -1.1727828 0.0000767 + 23 SYM.CRD. -1.4609618 -0.0001774 + 24 SYM.CRD. 0.4001356 -0.0002827 + 25 SYM.CRD. -0.0399811 -0.0002723 + 26 SYM.CRD. 0.5543639 -0.0000253 + 27 SYM.CRD. 1.2364483 0.0004197 + 28 SYM.CRD. 0.8959968 -0.0003390 + 29 SYM.CRD. 0.0449846 0.0000291 + 30 SYM.CRD. -0.5342701 -0.0003766 + 31 SYM.CRD. 1.0031339 0.0005466 + 32 SYM.CRD. -0.0202514 0.0002339 + 33 SYM.CRD. 0.2497846 -0.0002578 + 34 SYM.CRD. 0.0795264 0.0002546 + 35 SYM.CRD. -0.7617593 -0.0003791 + 36 SYM.CRD. 0.3721057 -0.0003124 + 37 SYM.CRD. -0.1820989 0.0002553 + 38 SYM.CRD. 0.2663178 0.0001113 + 39 SYM.CRD. -0.8275768 -0.0000993 + 40 SYM.CRD. 0.0243863 -0.0002764 + 41 SYM.CRD. -0.2584582 -0.0001191 + 42 SYM.CRD. -0.2722673 0.0000822 + 43 SYM.CRD. -0.0633800 0.0000908 + 44 SYM.CRD. 0.2834465 -0.0003245 + 45 SYM.CRD. 0.3941149 -0.0000720 + 46 SYM.CRD. 0.2896611 0.0001349 + 47 SYM.CRD. 0.1881089 -0.0000675 + 48 SYM.CRD. 3.0919222 -0.0001621 + 49 SYM.CRD. 1.9192827 -0.0007729 + 50 SYM.CRD. 0.2573142 -0.0000941 + 51 SYM.CRD. 0.8253918 0.0001416 + 52 SYM.CRD. -0.1786584 0.0004620 + 53 SYM.CRD. 0.4787812 0.0003801 + 54 SYM.CRD. -0.4236948 0.0008058 + 55 SYM.CRD. -0.4522459 0.0000139 + 56 SYM.CRD. 0.3107682 -0.0002820 + 57 SYM.CRD. 0.3583411 0.0000595 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0023542 RMS GRADIENT = 0.0005082 + + NSERCH: 8 E= -644.6755477004 GRAD. MAX= 0.0023542 R.M.S.= 0.0005082 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000468066 + PREDICTED ENERGY CHANGE WAS -0.0000286332 RATIO= 1.635 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.062832 + TRIM/QA LAMBDA FOR NON-TS MODES = -0.00686590 + TRIM/QA STEP HAS LENGTH = 0.050000 + RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00018046 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0878606494 -0.2051617725 0.2831779678 + CARBON 6.0 0.7715389698 2.0608208639 -0.5919023503 + CARBON 6.0 2.8108893340 0.9370592489 -0.0031103522 + CARBON 6.0 2.1479327472 2.0744087648 -0.4419186088 + CARBON 6.0 -3.6212809622 0.9566951994 -0.1268941343 + CARBON 6.0 0.7001701923 -0.2402388263 0.1385986633 + CARBON 6.0 0.0563055229 0.9136353303 -0.3048810939 + OXYGEN 8.0 0.6479196222 -2.4982075966 0.8750171236 + OXYGEN 8.0 -1.9500242964 1.2258736816 1.5935810310 + OXYGEN 8.0 -1.2973189922 -1.5536007466 0.3519410170 + CARBON 6.0 0.0447296960 -1.5153435206 0.4888404660 + CARBON 6.0 -2.2487037607 1.0555649321 0.4382379651 + OXYGEN 8.0 -1.3099875983 0.9555125337 -0.5542020561 + HYDROGEN 1.0 -1.6621616837 -2.3982105978 0.6065635984 + HYDROGEN 1.0 2.5826513974 -1.0905261014 0.6259599672 + HYDROGEN 1.0 0.2414833545 2.9244490633 -0.9372737753 + HYDROGEN 1.0 3.8758469743 0.9405780808 0.1156772861 + HYDROGEN 1.0 2.6974189787 2.9674349577 -0.6666693649 + HYDROGEN 1.0 -3.7280421565 0.0115240561 -0.6404483072 + HYDROGEN 1.0 -4.3464327325 1.0310366708 0.6674359141 + HYDROGEN 1.0 -3.7823207321 1.7495084911 -0.8452173626 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231433 1.0706014 + 2 STRETCH 1 6 2.6373822 1.3956426 + 3 STRETCH 1 3 2.6112433 1.3818105 + 4 STRETCH 2 7 2.6116360 1.3820184 + 5 STRETCH 2 4 2.6165299 1.3846081 + 6 STRETCH 2 16 2.0230609 1.0705578 + 7 STRETCH 3 4 2.6223161 1.3876700 + 8 STRETCH 3 17 2.0249696 1.0715679 + 9 STRETCH 4 18 2.0264558 1.0723543 + 10 STRETCH 5 20 2.0373419 1.0781150 + 11 STRETCH 5 12 2.8112605 1.4876551 + 12 STRETCH 5 21 2.0444661 1.0818849 + 13 STRETCH 5 19 2.0427268 1.0809645 + 14 STRETCH 6 11 2.7889715 1.4758603 + 15 STRETCH 6 7 2.6338887 1.3937940 + 16 STRETCH 7 13 2.6257479 1.3894861 + 17 STRETCH 8 11 2.2981681 1.2161383 + 18 STRETCH 9 12 2.2779094 1.2054178 + 19 STRETCH 10 14 1.8039794 0.9546249 + 20 STRETCH 10 11 2.5502899 1.3495554 + 21 STRETCH 12 13 2.5883974 1.3697210 + 22 BEND 1 3 17 2.0941259 119.9845782 + 23 BEND 1 3 4 2.0863714 119.5402740 + 24 BEND 1 6 11 2.0249560 116.0214320 + 25 BEND 1 6 7 2.0617573 118.1299889 + 26 BEND 2 7 13 2.0337658 116.5261967 + 27 BEND 2 4 3 2.0956935 120.0743925 + 28 BEND 2 7 6 2.1108741 120.9441760 + 29 BEND 2 4 18 2.0884479 119.6592491 + 30 BEND 3 1 6 2.1171540 121.3039870 + 31 BEND 3 1 15 2.1037747 120.5374125 + 32 BEND 3 4 18 2.0990439 120.2663575 + 33 BEND 4 3 17 2.1026869 120.4750873 + 34 BEND 4 2 16 2.1167257 121.2794512 + 35 BEND 4 2 7 2.0945190 120.0070978 + 36 BEND 5 12 13 1.9307381 110.6231466 + 37 BEND 5 12 9 2.2169300 127.0207306 + 38 BEND 6 11 8 2.1571599 123.5961595 + 39 BEND 6 7 13 2.1368242 122.4310094 + 40 BEND 6 1 15 2.0622542 118.1584614 + 41 BEND 6 11 10 2.0286857 116.2351289 + 42 BEND 7 13 12 2.1484812 123.0989027 + 43 BEND 7 6 11 2.1964253 125.8459006 + 44 BEND 7 2 16 2.0718999 118.7111207 + 45 BEND 8 11 10 2.0973194 120.1675508 + 46 BEND 9 12 13 2.1352626 122.3415364 + 47 BEND 11 10 14 1.9585209 112.2149814 + 48 BEND 12 5 19 1.9067962 109.2513748 + 49 BEND 12 5 21 1.9186261 109.9291762 + 50 BEND 12 5 20 1.9135804 109.6400798 + 51 BEND 19 5 21 1.8866325 108.0960788 + 52 BEND 19 5 20 1.9218601 110.1144731 + 53 BEND 20 5 21 1.9161582 109.7877765 + 54 TORSION 1 6 7 13 3.0750442 176.1870562 + 55 TORSION 1 3 4 18 3.1407384 179.9510537 + 56 TORSION 1 6 7 2 -0.0013225 -0.0757717 + 57 TORSION 1 3 4 2 -0.0010496 -0.0601367 + 58 TORSION 1 6 11 10 3.1404365 179.9337566 + 59 TORSION 1 6 11 8 -0.0080036 -0.4585726 + 60 TORSION 2 7 6 11 3.1294290 179.3030735 + 61 TORSION 2 4 3 17 -3.1410808 -179.9706720 + 62 TORSION 2 7 13 12 -1.8417813 -105.5262935 + 63 TORSION 3 1 6 7 -0.0000669 -0.0038357 + 64 TORSION 3 4 2 16 -3.1320907 -179.4555773 + 65 TORSION 3 4 2 7 -0.0003161 -0.0181121 + 66 TORSION 3 1 6 11 -3.1318805 -179.4435349 + 67 TORSION 4 2 7 13 -3.0785432 -176.3875323 + 68 TORSION 4 3 1 15 -3.1379370 -179.7905483 + 69 TORSION 4 2 7 6 0.0015238 0.0873070 + 70 TORSION 4 3 1 6 0.0012436 0.0712540 + 71 TORSION 5 12 13 7 -3.0543379 -175.0006714 + 72 TORSION 6 11 10 14 -3.1256781 -179.0881630 + 73 TORSION 6 7 13 12 1.3623319 78.0558708 + 74 TORSION 6 7 2 16 3.1335492 179.5391448 + 75 TORSION 6 1 3 17 3.1412826 179.9822346 + 76 TORSION 7 6 11 10 0.0094830 0.5433330 + 77 TORSION 7 6 11 8 -3.1389571 -179.8489961 + 78 TORSION 7 2 4 18 3.1410824 179.9707656 + 79 TORSION 7 6 1 15 3.1391694 179.8611562 + 80 TORSION 7 13 12 9 0.1099282 6.2984210 + 81 TORSION 8 11 10 14 0.0225117 1.2898255 + 82 TORSION 9 12 5 19 -2.1377763 -122.4855609 + 83 TORSION 9 12 5 21 2.0778383 119.0513624 + 84 TORSION 9 12 5 20 -0.0301640 -1.7282707 + 85 TORSION 11 6 1 15 0.0073558 0.4214570 + 86 TORSION 11 6 7 13 -0.0773896 -4.4340986 + 87 TORSION 13 12 5 19 1.0278093 58.8891343 + 88 TORSION 13 12 5 21 -1.0397614 -59.5739425 + 89 TORSION 13 12 5 20 3.1354216 179.6464244 + 90 TORSION 13 7 2 16 0.0534822 3.0643055 + 91 TORSION 15 1 3 17 0.0021019 0.1204322 + 92 TORSION 16 2 4 18 0.0093078 0.5333005 + 93 TORSION 17 3 4 18 0.0007072 0.0405184 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7628148 * 1.3818105 * 2.3928676 * 5.8405795 + 2 CARB 2.7628148 * 0.0000000 2.4017631 * 1.3846081 * 4.5532618 + 3 CARB 1.3818105 * 2.4017631 * 0.0000000 1.3876700 * 6.4333912 + 4 CARB 2.3928676 * 1.3846081 * 1.3876700 * 0.0000000 5.8849257 + 5 CARB 5.8405795 4.5532618 6.4333912 5.8849257 0.0000000 + 6 CARB 1.3956426 * 2.4152849 * 2.4210013 * 2.7911665 * 4.4920015 + 7 CARB 2.3926422 * 1.3820184 * 2.7711633 * 2.3960548 * 3.6821428 + 8 OXYG 2.7715993 * 4.7908115 4.1533847 4.9893065 5.5826744 + 9 OXYG 4.4799033 3.5889248 5.0298246 4.6536569 2.4136260 * + 10 OXYG 3.6445106 4.2702526 4.8173462 5.0658095 3.4542247 + 11 CARB 2.4358279 * 3.8059438 3.7293343 4.2633434 4.4642736 + 12 CARB 4.5187682 3.3456830 5.0801884 4.5981660 1.4876551 * + 13 OXYG 3.6869693 2.3570916 * 4.1576038 3.6361724 2.3504618 * + 14 HYDR 4.3562265 5.2194043 5.6128346 5.9682877 3.9536694 + 15 HYDR 1.0706014 * 3.8333151 2.1351638 * 3.3684058 6.5762209 + 16 HYDR 3.8331548 1.0705578 * 3.3799744 2.1453425 * 4.4101835 + 17 HYDR 2.1301811 * 3.3752542 1.0715679 * 2.1406010 * 7.5010685 + 18 HYDR 3.3673642 2.1299186 * 2.1390679 * 1.0723543 * 6.6528491 + 19 HYDR 5.8927722 4.9445126 6.6347901 6.2307294 1.0809645 * + 20 HYDR 6.5632288 5.3702907 7.1892784 6.6705379 1.0781150 * + 21 HYDR 6.2891209 4.5715120 6.6962405 5.9528242 1.0818849 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3956426 * 2.3926422 * 2.7715993 * 4.4799033 3.6445106 + 2 CARB 2.4152849 * 1.3820184 * 4.7908115 3.5889248 4.2702526 + 3 CARB 2.4210013 * 2.7711633 * 4.1533847 5.0298246 4.8173462 + 4 CARB 2.7911665 * 2.3960548 * 4.9893065 4.6536569 5.0658095 + 5 CARB 4.4920015 3.6821428 5.5826744 2.4136260 * 3.4542247 + 6 CARB 0.0000000 1.3937940 * 2.3755979 * 3.3600581 2.4000828 * + 7 CARB 1.3937940 * 0.0000000 3.6582563 2.7797501 * 2.8898042 * + 8 OXYG 2.3755979 * 3.6582563 0.0000000 4.5972196 2.2248245 * + 9 OXYG 3.3600581 2.7797501 * 4.5972196 0.0000000 3.1133860 + 10 OXYG 2.4000828 * 2.8898042 * 2.2248245 * 3.1133860 0.0000000 + 11 CARB 1.4758603 * 2.5553994 * 1.2161383 * 3.5656370 1.3495554 * + 12 CARB 3.2349264 2.4259921 * 4.6054861 1.2054178 * 2.7785474 * + 13 OXYG 2.4393705 * 1.3894861 * 4.2195084 2.2573689 * 2.6677528 * + 14 HYDR 3.2336427 3.8408573 2.3277763 * 3.7671017 0.9546249 * + 15 HYDR 2.1223207 * 3.3564195 2.4055735 * 5.1814233 3.9171028 + 16 HYDR 3.3738916 2.1160301 * 5.7319102 3.7540765 4.9074349 + 17 HYDR 3.3881820 3.8427194 4.7771706 6.0171729 5.7479035 + 18 HYDR 3.8634998 3.3651841 6.0374244 5.4534848 6.1184363 + 19 HYDR 4.5032614 3.9048300 5.2672982 3.1027213 3.0566104 + 20 HYDR 5.2310622 4.5103534 6.1190040 2.5765247 * 4.0096112 + 21 HYDR 5.0019709 3.9655641 6.3741139 3.0950349 4.3033652 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358279 * 4.5187682 3.6869693 4.3562265 1.0706014 * + 2 CARB 3.8059438 3.3456830 2.3570916 * 5.2194043 3.8333151 + 3 CARB 3.7293343 5.0801884 4.1576038 5.6128346 2.1351638 * + 4 CARB 4.2633434 4.5981660 3.6361724 5.9682877 3.3684058 + 5 CARB 4.4642736 1.4876551 * 2.3504618 * 3.9536694 6.5762209 + 6 CARB 1.4758603 * 3.2349264 2.4393705 * 3.2336427 2.1223207 * + 7 CARB 2.5553994 * 2.4259921 * 1.3894861 * 3.8408573 3.3564195 + 8 OXYG 1.2161383 * 4.6054861 4.2195084 2.3277763 * 2.4055735 * + 9 OXYG 3.5656370 1.2054178 * 2.2573689 * 3.7671017 5.1814233 + 10 OXYG 1.3495554 * 2.7785474 * 2.6677528 * 0.9546249 * 3.9171028 + 11 CARB 0.0000000 3.4455722 3.0047173 1.9253029 * 2.5768815 * + 12 CARB 3.4455722 0.0000000 1.3697210 * 3.5072682 5.2898903 + 13 OXYG 3.0047173 1.3697210 * 0.0000000 3.5663514 4.5532071 + 14 HYDR 1.9253029 * 3.5072682 3.5663514 0.0000000 4.4417174 + 15 HYDR 2.5768815 * 5.2898903 4.5532071 4.4417174 0.0000000 + 16 HYDR 4.6673624 3.4037909 2.5358464 * 5.8598638 4.9035490 + 17 HYDR 4.5659896 6.1341168 5.2289427 6.4852154 2.4613264 * + 18 HYDR 5.3354725 5.4166592 4.4855087 7.0297381 4.2604120 + 19 HYDR 4.2237927 2.1076118 * 2.5972178 * 3.4102378 6.5301729 + 20 HYDR 5.0791984 2.1103555 * 3.2738513 4.3553132 7.2467203 + 21 HYDR 5.2043524 2.1167891 * 2.6129582 * 4.8791716 7.1234142 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8331548 2.1301811 * 3.3673642 5.8927722 6.5632288 + 2 CARB 1.0705578 * 3.3752542 2.1299186 * 4.9445126 5.3702907 + 3 CARB 3.3799744 1.0715679 * 2.1390679 * 6.6347901 7.1892784 + 4 CARB 2.1453425 * 2.1406010 * 1.0723543 * 6.2307294 6.6705379 + 5 CARB 4.4101835 7.5010685 6.6528491 1.0809645 * 1.0781150 * + 6 CARB 3.3738916 3.3881820 3.8634998 4.5032614 5.2310622 + 7 CARB 2.1160301 * 3.8427194 3.3651841 3.9048300 4.5103534 + 8 OXYG 5.7319102 4.7771706 6.0374244 5.2672982 6.1190040 + 9 OXYG 3.7540765 6.0171729 5.4534848 3.1027213 2.5765247 * + 10 OXYG 4.9074349 5.7479035 6.1184363 3.0566104 4.0096112 + 11 CARB 4.6673624 4.5659896 5.3354725 4.2237927 5.0791984 + 12 CARB 3.4037909 6.1341168 5.4166592 2.1076118 * 2.1103555 * + 13 OXYG 2.5358464 * 5.2289427 4.4855087 2.5972178 * 3.2738513 + 14 HYDR 5.8598638 6.4852154 7.0297381 3.4102378 4.3553132 + 15 HYDR 4.9035490 2.4613264 * 4.2604120 6.5301729 7.2467203 + 16 HYDR 0.0000000 4.2723587 2.4711727 * 4.9325825 5.2162321 + 17 HYDR 4.2723587 0.0000000 2.4716204 * 7.6976618 8.2412683 + 18 HYDR 2.4711727 * 2.4716204 * 0.0000000 7.0728104 7.4259896 + 19 HYDR 4.9325825 7.6976618 7.0728104 0.0000000 1.7698514 * + 20 HYDR 5.2162321 8.2412683 7.4259896 1.7698514 * 0.0000000 + 21 HYDR 4.1928462 7.7604909 6.5956236 1.7508473 * 1.7670722 * + + 21 HYDR + + 1 CARB 6.2891209 + 2 CARB 4.5715120 + 3 CARB 6.6962405 + 4 CARB 5.9528242 + 5 CARB 1.0818849 * + 6 CARB 5.0019709 + 7 CARB 3.9655641 + 8 OXYG 6.3741139 + 9 OXYG 3.0950349 + 10 OXYG 4.3033652 + 11 CARB 5.2043524 + 12 CARB 2.1167891 * + 13 OXYG 2.6129582 * + 14 HYDR 4.8791716 + 15 HYDR 7.1234142 + 16 HYDR 4.1928462 + 17 HYDR 7.7604909 + 18 HYDR 6.5956236 + 19 HYDR 1.7508473 * + 20 HYDR 1.7670722 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 170.9 ( 2.8 MIN) + TOTAL WALL CLOCK TIME= 171.0 SECONDS, CPU UTILIZATION IS 99.94% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 170.9 ( 2.8 MIN) + TOTAL WALL CLOCK TIME= 171.1 SECONDS, CPU UTILIZATION IS 99.94% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6753702062 -644.6753702062 0.002914096 0.001542429 0.000000000 0.000000000 26019404 591809 + 2 1 0 -644.6755852125 -0.0002150063 0.001675356 0.000655914 0.000000000 0.000000000 23912336 727532 + 3 2 0 -644.6756122492 -0.0000270368 0.000382648 0.000246574 0.000000000 0.000000000 23013973 754440 + 4 3 0 -644.6756132579 -0.0000010087 0.000317432 0.000141670 0.000000000 0.000000000 21644972 792257 + 5 4 0 -644.6756137430 -0.0000004850 0.000187089 0.000053851 0.000000000 0.000000000 20833384 813872 + 6 5 0 -644.6756138138 -0.0000000708 0.000059303 0.000012530 0.000000000 0.000000000 19857419 837468 + 7 6 0 -644.6756138226 -0.0000000088 0.000019002 0.000004685 0.000000000 0.000000000 18835607 860526 + 8 7 0 -644.6756138246 -0.0000000021 0.000005591 0.000001698 0.000000000 0.000000000 17304676 894539 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.9 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756138246 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 13.00 TOTAL CPU TIME = 183.9 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 184.1 SECONDS, CPU UTILIZATION IS 99.94% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 184.1 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 99.94% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 187.5 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 187.6 SECONDS, CPU UTILIZATION IS 99.94% + + NSERCH= 9 ENERGY= -644.6756138 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0005513 -0.0004307 -0.0002387 + 2 CARBON 6.0 -0.0006807 0.0000088 0.0006179 + 3 CARBON 6.0 0.0001842 0.0001186 -0.0000077 + 4 CARBON 6.0 0.0001182 0.0000851 -0.0000430 + 5 CARBON 6.0 0.0003363 0.0002517 -0.0012572 + 6 CARBON 6.0 0.0000086 -0.0005884 -0.0008422 + 7 CARBON 6.0 -0.0000208 0.0011543 0.0001923 + 8 OXYGEN 8.0 0.0000857 -0.0001256 -0.0000231 + 9 OXYGEN 8.0 0.0001960 -0.0001240 0.0005746 + 10 OXYGEN 8.0 -0.0001062 -0.0002907 0.0000303 + 11 CARBON 6.0 0.0000314 0.0006020 0.0009407 + 12 CARBON 6.0 -0.0003473 0.0007427 0.0000017 + 13 OXYGEN 8.0 0.0002529 -0.0016040 -0.0006451 + 14 HYDROGEN 1.0 0.0001062 0.0000279 -0.0001842 + 15 HYDROGEN 1.0 0.0003095 0.0001285 -0.0000217 + 16 HYDROGEN 1.0 0.0002152 0.0000930 -0.0000433 + 17 HYDROGEN 1.0 -0.0000086 -0.0000393 0.0000259 + 18 HYDROGEN 1.0 0.0000459 -0.0000270 -0.0000055 + 19 HYDROGEN 1.0 -0.0000599 -0.0001269 0.0004090 + 20 HYDROGEN 1.0 -0.0000345 -0.0001143 0.0000776 + 21 HYDROGEN 1.0 -0.0000806 0.0002583 0.0004416 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.2623885 0.0012700 + 2 SYM.CRD. 0.4834787 -0.0000440 + 3 SYM.CRD. 0.5882265 -0.0000338 + 4 SYM.CRD. 0.6841343 -0.0000870 + 5 SYM.CRD. 2.5137138 -0.0004789 + 6 SYM.CRD. -0.5367418 -0.0000491 + 7 SYM.CRD. 3.8254158 -0.0000079 + 8 SYM.CRD. 0.9342261 0.0001220 + 9 SYM.CRD. 1.4213209 0.0001135 + 10 SYM.CRD. 0.8715872 0.0000701 + 11 SYM.CRD. 0.0627550 -0.0001560 + 12 SYM.CRD. 1.2629036 0.0000054 + 13 SYM.CRD. -2.0697235 0.0002072 + 14 SYM.CRD. 0.3189639 0.0001375 + 15 SYM.CRD. 1.4745263 0.0002305 + 16 SYM.CRD. 1.6097292 0.0000253 + 17 SYM.CRD. -0.2625818 0.0002538 + 18 SYM.CRD. 0.2543527 -0.0002800 + 19 SYM.CRD. 1.0470026 0.0001593 + 20 SYM.CRD. -1.3036995 -0.0003123 + 21 SYM.CRD. -0.8139457 -0.0001812 + 22 SYM.CRD. -1.6170791 0.0000332 + 23 SYM.CRD. -1.3075110 0.0000322 + 24 SYM.CRD. 0.3790012 0.0003168 + 25 SYM.CRD. -0.0382028 0.0003227 + 26 SYM.CRD. 0.5529357 -0.0000401 + 27 SYM.CRD. 1.1182774 0.0002884 + 28 SYM.CRD. 0.8962809 0.0000028 + 29 SYM.CRD. 0.0273549 0.0002140 + 30 SYM.CRD. -0.2969158 -0.0003105 + 31 SYM.CRD. 1.0146885 0.0004616 + 32 SYM.CRD. -0.0562303 -0.0000433 + 33 SYM.CRD. 0.2526911 -0.0000931 + 34 SYM.CRD. 0.0556335 0.0001282 + 35 SYM.CRD. -0.7576461 -0.0003946 + 36 SYM.CRD. 0.3640451 -0.0002088 + 37 SYM.CRD. -0.2069822 0.0002465 + 38 SYM.CRD. 0.2283608 -0.0001413 + 39 SYM.CRD. -0.3332433 0.0002691 + 40 SYM.CRD. 0.2776114 -0.0002524 + 41 SYM.CRD. -0.1142018 -0.0000529 + 42 SYM.CRD. -1.0393250 -0.0000102 + 43 SYM.CRD. -0.1350391 -0.0003367 + 44 SYM.CRD. 0.3261117 -0.0003211 + 45 SYM.CRD. 0.4066610 0.0000994 + 46 SYM.CRD. 0.2580847 0.0000058 + 47 SYM.CRD. 0.2142656 0.0000774 + 48 SYM.CRD. 2.8229987 0.0000279 + 49 SYM.CRD. 1.8520939 -0.0004413 + 50 SYM.CRD. 0.0418187 -0.0001865 + 51 SYM.CRD. 0.2512092 -0.0004892 + 52 SYM.CRD. -0.1960147 0.0004162 + 53 SYM.CRD. 0.5724442 -0.0005405 + 54 SYM.CRD. -0.4112717 0.0003266 + 55 SYM.CRD. -0.7240091 0.0000146 + 56 SYM.CRD. 0.3879282 -0.0004091 + 57 SYM.CRD. 0.0628139 0.0002035 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0016041 RMS GRADIENT = 0.0004331 + + NSERCH: 9 E= -644.6756138246 GRAD. MAX= 0.0016041 R.M.S.= 0.0004331 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000661243 + PREDICTED ENERGY CHANGE WAS -0.0000567334 RATIO= 1.166 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.042617 + RADIUS OF STEP TAKEN= 0.04262 CURRENT TRUST RADIUS= 0.07071 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00012292 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0873233642 -0.2051098993 0.2850132937 + CARBON 6.0 0.7772195243 2.0626120884 -0.5942052226 + CARBON 6.0 2.8136028084 0.9344805318 -0.0036123364 + CARBON 6.0 2.1536890372 2.0726378086 -0.4446828725 + CARBON 6.0 -3.6190231929 0.9351149142 -0.1260870622 + CARBON 6.0 0.6995092104 -0.2368052754 0.1401782303 + CARBON 6.0 0.0585035774 0.9182152109 -0.3046832877 + OXYGEN 8.0 0.6398114536 -2.4970806165 0.8695677270 + OXYGEN 8.0 -1.9508541750 1.2221692698 1.5937744240 + OXYGEN 8.0 -1.3021914359 -1.5421922612 0.3563001345 + CARBON 6.0 0.0401917154 -1.5100300135 0.4898789449 + CARBON 6.0 -2.2474182347 1.0484644888 0.4386177406 + OXYGEN 8.0 -1.3074707228 0.9644269109 -0.5540460711 + HYDROGEN 1.0 -1.6711845509 -2.3847093746 0.6134642460 + HYDROGEN 1.0 2.5792135186 -1.0919349614 0.6281552562 + HYDROGEN 1.0 0.2488721347 2.9271291315 -0.9400022085 + HYDROGEN 1.0 3.8787006913 0.9348745034 0.1141631486 + HYDROGEN 1.0 2.7052972767 2.9639753197 -0.6710097579 + HYDROGEN 1.0 -3.7175624137 -0.0117823955 -0.6379196791 + HYDROGEN 1.0 -4.3436604631 1.0013934814 0.6696706441 + HYDROGEN 1.0 -3.7905411439 1.7278764451 -0.8419368673 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231200 1.0705891 + 2 STRETCH 1 6 2.6375118 1.3957113 + 3 STRETCH 1 3 2.6112792 1.3818296 + 4 STRETCH 2 7 2.6116668 1.3820347 + 5 STRETCH 2 4 2.6165205 1.3846031 + 6 STRETCH 2 16 2.0230805 1.0705682 + 7 STRETCH 3 4 2.6221822 1.3875991 + 8 STRETCH 3 17 2.0250111 1.0715898 + 9 STRETCH 4 18 2.0264860 1.0723703 + 10 STRETCH 5 20 2.0376840 1.0782960 + 11 STRETCH 5 12 2.8112110 1.4876289 + 12 STRETCH 5 21 2.0443396 1.0818180 + 13 STRETCH 5 19 2.0425631 1.0808779 + 14 STRETCH 6 11 2.7889253 1.4758358 + 15 STRETCH 6 7 2.6340247 1.3938660 + 16 STRETCH 7 13 2.6254294 1.3893175 + 17 STRETCH 8 11 2.2973786 1.2157205 + 18 STRETCH 9 12 2.2775005 1.2052015 + 19 STRETCH 10 14 1.8047866 0.9550520 + 20 STRETCH 10 11 2.5499892 1.3493962 + 21 STRETCH 12 13 2.5882659 1.3696514 + 22 BEND 1 3 17 2.0941124 119.9838006 + 23 BEND 1 3 4 2.0861899 119.5298771 + 24 BEND 1 6 11 2.0255230 116.0539185 + 25 BEND 1 6 7 2.0618730 118.1366217 + 26 BEND 2 7 13 2.0332674 116.4976426 + 27 BEND 2 4 3 2.0957498 120.0776197 + 28 BEND 2 7 6 2.1104824 120.9217371 + 29 BEND 2 4 18 2.0881566 119.6425617 + 30 BEND 3 1 6 2.1172632 121.3102483 + 31 BEND 3 1 15 2.1043534 120.5705666 + 32 BEND 3 4 18 2.0992787 120.2798116 + 33 BEND 4 3 17 2.1028829 120.4863178 + 34 BEND 4 2 16 2.1172436 121.3091208 + 35 BEND 4 2 7 2.0948111 120.0238331 + 36 BEND 5 12 13 1.9315194 110.6679083 + 37 BEND 5 12 9 2.2164222 126.9916357 + 38 BEND 6 11 8 2.1580821 123.6489987 + 39 BEND 6 7 13 2.1376683 122.4793705 + 40 BEND 6 1 15 2.0615686 118.1191814 + 41 BEND 6 11 10 2.0280953 116.2013003 + 42 BEND 7 13 12 2.1492077 123.1405300 + 43 BEND 7 6 11 2.1957538 125.8074267 + 44 BEND 7 2 16 2.0711004 118.6653105 + 45 BEND 8 11 10 2.0969645 120.1472185 + 46 BEND 9 12 13 2.1348722 122.3191678 + 47 BEND 11 10 14 1.9592115 112.2545497 + 48 BEND 12 5 19 1.9076927 109.3027399 + 49 BEND 12 5 21 1.9193409 109.9701303 + 50 BEND 12 5 20 1.9121768 109.5596594 + 51 BEND 19 5 21 1.8903823 108.3109265 + 52 BEND 19 5 20 1.9198822 110.0011450 + 53 BEND 20 5 21 1.9142467 109.6782577 + 54 TORSION 1 6 7 13 3.0755089 176.2136801 + 55 TORSION 1 3 4 18 3.1403271 179.9274895 + 56 TORSION 1 6 7 2 0.0000250 0.0014336 + 57 TORSION 1 3 4 2 -0.0007347 -0.0420980 + 58 TORSION 1 6 11 10 3.1369053 179.7314340 + 59 TORSION 1 6 11 8 -0.0147038 -0.8424677 + 60 TORSION 2 7 6 11 3.1321756 179.4604399 + 61 TORSION 2 4 3 17 3.1412819 179.9821969 + 62 TORSION 2 7 13 12 -1.8603948 -106.5927731 + 63 TORSION 3 1 6 7 -0.0012290 -0.0704144 + 64 TORSION 3 4 2 16 -3.1335607 -179.5398018 + 65 TORSION 3 4 2 7 -0.0004451 -0.0255052 + 66 TORSION 3 1 6 11 -3.1342980 -179.5820492 + 67 TORSION 4 2 7 13 -3.0784820 -176.3840247 + 68 TORSION 4 3 1 15 -3.1396114 -179.8864820 + 69 TORSION 4 2 7 6 0.0008014 0.0459191 + 70 TORSION 4 3 1 6 0.0015897 0.0910849 + 71 TORSION 5 12 13 7 -3.0369577 -174.0048611 + 72 TORSION 6 11 10 14 -3.1217859 -178.8651568 + 73 TORSION 6 7 13 12 1.3445636 77.0378184 + 74 TORSION 6 7 2 16 3.1341398 179.5729811 + 75 TORSION 6 1 3 17 -3.1404248 -179.9330862 + 76 TORSION 7 6 11 10 0.0045808 0.2624579 + 77 TORSION 7 6 11 8 3.1361569 179.6885562 + 78 TORSION 7 2 4 18 -3.1415104 -179.9952871 + 79 TORSION 7 6 1 15 3.1399815 179.9076857 + 80 TORSION 7 13 12 9 0.1320317 7.5648597 + 81 TORSION 8 11 10 14 0.0294492 1.6873142 + 82 TORSION 9 12 5 19 -2.1358936 -122.3776907 + 83 TORSION 9 12 5 21 2.0741793 118.8417171 + 84 TORSION 9 12 5 20 -0.0310209 -1.7773643 + 85 TORSION 11 6 1 15 0.0069124 0.3960510 + 86 TORSION 11 6 7 13 -0.0755259 -4.3273135 + 87 TORSION 13 12 5 19 1.0346864 59.2831650 + 88 TORSION 13 12 5 21 -1.0384260 -59.4974272 + 89 TORSION 13 12 5 20 3.1395592 179.8834914 + 90 TORSION 13 7 2 16 0.0548563 3.1430373 + 91 TORSION 15 1 3 17 0.0015594 0.0893470 + 92 TORSION 16 2 4 18 0.0085594 0.4904164 + 93 TORSION 17 3 4 18 -0.0008415 -0.0482156 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7626003 * 1.3818296 * 2.3926963 * 5.8336530 + 2 CARB 2.7626003 * 0.0000000 2.4017364 * 1.3846031 * 4.5626017 + 3 CARB 1.3818296 * 2.4017364 * 0.0000000 1.3875991 * 6.4337919 + 4 CARB 2.3926963 * 1.3846031 * 1.3875991 * 0.0000000 5.8923398 + 5 CARB 5.8336530 4.5626017 6.4337919 5.8923398 0.0000000 + 6 CARB 1.3957113 * 2.4150938 * 2.4211522 * 2.7910981 * 4.4826350 + 7 CARB 2.3928458 * 1.3820347 * 2.7715483 * 2.3962666 * 3.6818997 + 8 OXYG 2.7731074 * 4.7908569 4.1549277 4.9901309 5.5595834 + 9 OXYG 4.4784885 3.5966631 5.0333348 4.6611029 2.4131124 * + 10 OXYG 3.6444042 4.2687264 4.8169708 5.0647488 3.4259973 + 11 CARB 2.4362952 * 3.8055512 3.7297419 4.2633069 4.4438724 + 12 CARB 4.5149782 3.3531556 5.0815838 4.6042259 1.4876289 * + 13 OXYG 3.6873383 2.3565986 * 4.1577784 3.6358931 2.3510174 * + 14 HYDR 4.3571683 5.2184113 5.6134769 5.9680212 3.9194700 + 15 HYDR 1.0705891 * 3.8330816 2.1355160 * 3.3684675 6.5647506 + 16 HYDR 3.8329476 1.0705682 * 3.3801358 2.1456524 * 4.4261939 + 17 HYDR 2.1302082 * 3.3753168 1.0715898 * 2.1406727 * 7.5015721 + 18 HYDR 3.3673392 2.1297508 * 2.1391584 * 1.0723703 * 6.6641012 + 19 HYDR 5.8809761 4.9505644 6.6297721 6.2332770 1.0808779 * + 20 HYDR 6.5544767 5.3802397 7.1891728 6.6786899 1.0782960 * + 21 HYDR 6.2893357 4.5867043 6.7042511 5.9674570 1.0818180 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957113 * 2.3928458 * 2.7731074 * 4.4784885 3.6444042 + 2 CARB 2.4150938 * 1.3820347 * 4.7908569 3.5966631 4.2687264 + 3 CARB 2.4211522 * 2.7715483 * 4.1549277 5.0333348 4.8169708 + 4 CARB 2.7910981 * 2.3962666 * 4.9901309 4.6611029 5.0647488 + 5 CARB 4.4826350 3.6818997 5.5595834 2.4131124 * 3.4259973 + 6 CARB 0.0000000 1.3938660 * 2.3757983 * 3.3564825 2.3994894 * + 7 CARB 1.3938660 * 0.0000000 3.6580090 2.7810157 * 2.8882512 * + 8 OXYG 2.3757983 * 3.6580090 0.0000000 4.5900810 2.2241022 * + 9 OXYG 3.3564825 2.7810157 * 4.5900810 0.0000000 3.0973861 + 10 OXYG 2.3994894 * 2.8882512 * 2.2241022 * 3.0973861 0.0000000 + 11 CARB 1.4758358 * 2.5550028 * 1.2157205 * 3.5563692 1.3493962 * + 12 CARB 3.2288335 2.4262598 * 4.5926793 1.2052015 * 2.7589368 * + 13 OXYG 2.4398513 * 1.3893175 * 4.2190779 2.2568798 * 2.6668142 * + 14 HYDR 3.2338337 3.8398082 2.3278571 * 3.7481724 0.9550520 * + 15 HYDR 2.1219464 * 3.3563179 2.4070718 * 5.1777420 3.9168790 + 16 HYDR 3.3734766 2.1155627 * 5.7314421 3.7637359 4.9052045 + 17 HYDR 3.3883283 3.8431258 4.7790538 6.0212538 5.7477068 + 18 HYDR 3.8634451 3.3652409 6.0384388 5.4628639 6.1172606 + 19 HYDR 4.4907230 3.9031547 5.2379321 3.1023142 3.0273164 + 20 HYDR 5.2198715 4.5094714 6.0921484 2.5745352 * 3.9772558 + 21 HYDR 4.9985074 3.9698033 6.3566921 3.0940067 4.2803044 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362952 * 4.5149782 3.6873383 4.3571683 1.0705891 * + 2 CARB 3.8055512 3.3531556 2.3565986 * 5.2184113 3.8330816 + 3 CARB 3.7297419 5.0815838 4.1577784 5.6134769 2.1355160 * + 4 CARB 4.2633069 4.6042259 3.6358931 5.9680212 3.3684675 + 5 CARB 4.4438724 1.4876289 * 2.3510174 * 3.9194700 6.5647506 + 6 CARB 1.4758358 * 3.2288335 2.4398513 * 3.2338337 2.1219464 * + 7 CARB 2.5550028 * 2.4262598 * 1.3893175 * 3.8398082 3.3563179 + 8 OXYG 1.2157205 * 4.5926793 4.2190779 2.3278571 * 2.4070718 * + 9 OXYG 3.5563692 1.2052015 * 2.2568798 * 3.7481724 5.1777420 + 10 OXYG 1.3493962 * 2.7589368 * 2.6668142 * 0.9550520 * 3.9168790 + 11 CARB 0.0000000 3.4324454 3.0048146 1.9259143 * 2.5769275 * + 12 CARB 3.4324454 0.0000000 1.3696514 * 3.4855845 5.2833331 + 13 OXYG 3.0048146 1.3696514 * 0.0000000 3.5654007 4.5532997 + 14 HYDR 1.9259143 * 3.4855845 3.5654007 0.0000000 4.4426755 + 15 HYDR 2.5769275 * 5.2833331 4.5532997 4.4426755 0.0000000 + 16 HYDR 4.6665286 3.4148850 2.5344359 * 5.8579437 4.9033137 + 17 HYDR 4.5664945 6.1357564 5.2291252 6.4861518 2.4618715 * + 18 HYDR 5.3354638 5.4249282 4.4848837 7.0293595 4.2607670 + 19 HYDR 4.1996895 2.1081699 * 2.6016459 * 3.3740786 6.5129918 + 20 HYDR 5.0554657 2.1094626 * 3.2737283 4.3140444 7.2325605 + 21 HYDR 5.1896325 2.1172267 * 2.6136899 * 4.8500749 7.1194299 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8329476 2.1302082 * 3.3673392 5.8809761 6.5544767 + 2 CARB 1.0705682 * 3.3753168 2.1297508 * 4.9505644 5.3802397 + 3 CARB 3.3801358 1.0715898 * 2.1391584 * 6.6297721 7.1891728 + 4 CARB 2.1456524 * 2.1406727 * 1.0723703 * 6.2332770 6.6786899 + 5 CARB 4.4261939 7.5015721 6.6641012 1.0808779 * 1.0782960 * + 6 CARB 3.3734766 3.3883283 3.8634451 4.4907230 5.2198715 + 7 CARB 2.1155627 * 3.8431258 3.3652409 3.9031547 4.5094714 + 8 OXYG 5.7314421 4.7790538 6.0384388 5.2379321 6.0921484 + 9 OXYG 3.7637359 6.0212538 5.4628639 3.1023142 2.5745352 * + 10 OXYG 4.9052045 5.7477068 6.1172606 3.0273164 3.9772558 + 11 CARB 4.6665286 4.5664945 5.3354638 4.1996895 5.0554657 + 12 CARB 3.4148850 6.1357564 5.4249282 2.1081699 * 2.1094626 * + 13 OXYG 2.5344359 * 5.2291252 4.4848837 2.6016459 * 3.2737283 + 14 HYDR 5.8579437 6.4861518 7.0293595 3.3740786 4.3140444 + 15 HYDR 4.9033137 2.4618715 * 4.2607670 6.5129918 7.2325605 + 16 HYDR 0.0000000 4.2727039 2.4713840 * 4.9458122 5.2336278 + 17 HYDR 4.2727039 0.0000000 2.4719673 * 7.6918789 8.2413734 + 18 HYDR 2.4713840 * 2.4719673 * 0.0000000 7.0787962 7.4388814 + 19 HYDR 4.9458122 7.6918789 7.0787962 0.0000000 1.7687048 * + 20 HYDR 5.2336278 8.2413734 7.4388814 1.7687048 * 0.0000000 + 21 HYDR 4.2148171 7.7691859 6.6146106 1.7531006 * 1.7659773 * + + 21 HYDR + + 1 CARB 6.2893357 + 2 CARB 4.5867043 + 3 CARB 6.7042511 + 4 CARB 5.9674570 + 5 CARB 1.0818180 * + 6 CARB 4.9985074 + 7 CARB 3.9698033 + 8 OXYG 6.3566921 + 9 OXYG 3.0940067 + 10 OXYG 4.2803044 + 11 CARB 5.1896325 + 12 CARB 2.1172267 * + 13 OXYG 2.6136899 * + 14 HYDR 4.8500749 + 15 HYDR 7.1194299 + 16 HYDR 4.2148171 + 17 HYDR 7.7691859 + 18 HYDR 6.6146106 + 19 HYDR 1.7531006 * + 20 HYDR 1.7659773 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 187.6 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 187.7 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 187.6 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 187.7 SECONDS, CPU UTILIZATION IS 99.94% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6754436886 -644.6754436886 0.002922139 0.001107813 0.000000000 0.000000000 26046314 591206 + 2 1 0 -644.6756205046 -0.0001768160 0.001386360 0.000593538 0.000000000 0.000000000 23828138 730821 + 3 2 0 -644.6756422337 -0.0000217291 0.000334976 0.000228091 0.000000000 0.000000000 22912498 757583 + 4 3 0 -644.6756429963 -0.0000007625 0.000354972 0.000128186 0.000000000 0.000000000 21450867 797870 + 5 4 0 -644.6756433083 -0.0000003120 0.000104562 0.000027116 0.000000000 0.000000000 20909123 812158 + 6 5 0 -644.6756433470 -0.0000000387 0.000062879 0.000009085 0.000000000 0.000000000 19551645 844906 + 7 6 0 -644.6756433541 -0.0000000071 0.000010653 0.000003326 0.000000000 0.000000000 18954356 858580 + 8 7 0 -644.6756433554 -0.0000000013 0.000006204 0.000001103 0.000000000 0.000000000 16996954 902866 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 13.1 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756433554 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 13.19 TOTAL CPU TIME = 200.8 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 200.9 SECONDS, CPU UTILIZATION IS 99.95% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 201.0 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 201.1 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 204.3 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 204.5 SECONDS, CPU UTILIZATION IS 99.95% + + NSERCH= 10 ENERGY= -644.6756434 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0004174 -0.0002921 -0.0000634 + 2 CARBON 6.0 -0.0005389 -0.0000632 0.0005059 + 3 CARBON 6.0 0.0001433 0.0002694 -0.0000040 + 4 CARBON 6.0 0.0002112 -0.0000324 -0.0000565 + 5 CARBON 6.0 0.0006464 0.0002457 -0.0018678 + 6 CARBON 6.0 0.0000680 -0.0006198 -0.0009514 + 7 CARBON 6.0 -0.0001745 0.0008995 0.0002175 + 8 OXYGEN 8.0 -0.0003484 0.0002346 -0.0004729 + 9 OXYGEN 8.0 0.0001041 0.0000670 0.0001505 + 10 OXYGEN 8.0 0.0004654 0.0000787 -0.0002184 + 11 CARBON 6.0 -0.0000113 0.0003735 0.0015335 + 12 CARBON 6.0 -0.0001601 -0.0000099 0.0002930 + 13 OXYGEN 8.0 0.0002306 -0.0009773 -0.0004989 + 14 HYDROGEN 1.0 -0.0001579 -0.0003291 0.0000355 + 15 HYDROGEN 1.0 0.0002250 0.0000961 -0.0000770 + 16 HYDROGEN 1.0 0.0001448 0.0000901 0.0000023 + 17 HYDROGEN 1.0 0.0000175 -0.0000666 -0.0000277 + 18 HYDROGEN 1.0 0.0000205 0.0000092 0.0000182 + 19 HYDROGEN 1.0 -0.0001863 -0.0003023 0.0007146 + 20 HYDROGEN 1.0 -0.0000728 -0.0001268 0.0000785 + 21 HYDROGEN 1.0 -0.0002092 0.0004557 0.0006886 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 1.1409479 0.0002408 + 2 SYM.CRD. 0.3643500 0.0000092 + 3 SYM.CRD. 0.4629807 -0.0002659 + 4 SYM.CRD. 0.2876370 -0.0001722 + 5 SYM.CRD. 2.4611421 -0.0002644 + 6 SYM.CRD. -0.5544297 -0.0002601 + 7 SYM.CRD. 3.8965513 -0.0001162 + 8 SYM.CRD. 0.8703582 0.0002505 + 9 SYM.CRD. 1.4051394 -0.0002347 + 10 SYM.CRD. 0.8920175 -0.0000173 + 11 SYM.CRD. 0.1163592 -0.0000751 + 12 SYM.CRD. 0.9148245 0.0001800 + 13 SYM.CRD. -2.2191377 0.0002780 + 14 SYM.CRD. 0.2931615 0.0001506 + 15 SYM.CRD. 1.5167932 0.0001706 + 16 SYM.CRD. 1.6714839 0.0000061 + 17 SYM.CRD. 0.3092894 0.0001820 + 18 SYM.CRD. -0.4604814 -0.0000975 + 19 SYM.CRD. 0.6702079 0.0002338 + 20 SYM.CRD. -1.6929237 -0.0000582 + 21 SYM.CRD. -0.9679710 0.0000517 + 22 SYM.CRD. -0.6008541 -0.0000935 + 23 SYM.CRD. -1.9364413 0.0000634 + 24 SYM.CRD. -0.1060082 -0.0000535 + 25 SYM.CRD. -0.2364065 0.0006530 + 26 SYM.CRD. 0.4997474 -0.0001325 + 27 SYM.CRD. -1.6750973 0.0002761 + 28 SYM.CRD. 0.8985100 -0.0004212 + 29 SYM.CRD. 0.5051768 0.0005128 + 30 SYM.CRD. -1.3440306 -0.0002621 + 31 SYM.CRD. 1.4527600 0.0002432 + 32 SYM.CRD. 0.0222458 -0.0000961 + 33 SYM.CRD. 0.2685301 -0.0000570 + 34 SYM.CRD. 0.0658110 0.0000036 + 35 SYM.CRD. -0.7364190 -0.0002427 + 36 SYM.CRD. 0.3909361 0.0000041 + 37 SYM.CRD. -0.1353512 0.0000283 + 38 SYM.CRD. 0.1721881 -0.0003402 + 39 SYM.CRD. -0.0808076 0.0002724 + 40 SYM.CRD. 0.3087946 0.0000720 + 41 SYM.CRD. -0.1880159 -0.0002916 + 42 SYM.CRD. -0.5272402 -0.0001130 + 43 SYM.CRD. -0.2690408 -0.0002964 + 44 SYM.CRD. 0.1698416 -0.0002023 + 45 SYM.CRD. 0.0455764 0.0001292 + 46 SYM.CRD. 0.1219892 0.0000227 + 47 SYM.CRD. 0.1162266 -0.0000441 + 48 SYM.CRD. 0.8471071 0.0001235 + 49 SYM.CRD. 0.7429137 -0.0002818 + 50 SYM.CRD. 0.1349094 -0.0002710 + 51 SYM.CRD. 0.5089644 -0.0007088 + 52 SYM.CRD. -0.0415002 0.0002321 + 53 SYM.CRD. 0.2434857 -0.0008235 + 54 SYM.CRD. -0.2539256 -0.0000104 + 55 SYM.CRD. 0.1274423 0.0000262 + 56 SYM.CRD. 1.1147721 -0.0004543 + 57 SYM.CRD. -0.0383575 0.0002709 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0018678 RMS GRADIENT = 0.0004594 + + NSERCH: 10 E= -644.6756433554 GRAD. MAX= 0.0018678 R.M.S.= 0.0004594 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000295308 + PREDICTED ENERGY CHANGE WAS -0.0000226326 RATIO= 1.305 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.027722 + RADIUS OF STEP TAKEN= 0.02772 CURRENT TRUST RADIUS= 0.06027 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006010 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0867226720 -0.2051333822 0.2870690282 + CARBON 6.0 0.7806127915 2.0631682137 -0.5962949710 + CARBON 6.0 2.8148440399 0.9326685923 -0.0029723817 + CARBON 6.0 2.1568353292 2.0711131753 -0.4464638822 + CARBON 6.0 -3.6178009716 0.9214307924 -0.1245197634 + CARBON 6.0 0.6988807541 -0.2348665589 0.1412959294 + CARBON 6.0 0.0595761056 0.9205607672 -0.3046378698 + OXYGEN 8.0 0.6365949784 -2.4969147821 0.8662916761 + OXYGEN 8.0 -1.9515906459 1.2227204084 1.5939343152 + OXYGEN 8.0 -1.3050221721 -1.5361124193 0.3573538947 + CARBON 6.0 0.0378322728 -1.5077295535 0.4893194927 + CARBON 6.0 -2.2467729356 1.0455173179 0.4391882905 + OXYGEN 8.0 -1.3063494912 0.9702523572 -0.5534504304 + HYDROGEN 1.0 -1.6761514742 -2.3767747398 0.6158697583 + HYDROGEN 1.0 2.5757734785 -1.0932824484 0.6309166308 + HYDROGEN 1.0 0.2527613136 2.9277463560 -0.9427243749 + HYDROGEN 1.0 3.8799430499 0.9316100117 0.1147091930 + HYDROGEN 1.0 2.7097322719 2.9613494423 -0.6739544763 + HYDROGEN 1.0 -3.7098883180 -0.0265519814 -0.6355900260 + HYDROGEN 1.0 -4.3423963541 0.9835785986 0.6715370970 + HYDROGEN 1.0 -3.7956942030 1.7118311052 -0.8415518880 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231638 1.0706123 + 2 STRETCH 1 6 2.6376669 1.3957933 + 3 STRETCH 1 3 2.6108861 1.3816215 + 4 STRETCH 2 7 2.6120016 1.3822118 + 5 STRETCH 2 4 2.6160941 1.3843775 + 6 STRETCH 2 16 2.0230979 1.0705774 + 7 STRETCH 3 4 2.6223761 1.3877018 + 8 STRETCH 3 17 2.0249946 1.0715811 + 9 STRETCH 4 18 2.0264768 1.0723654 + 10 STRETCH 5 20 2.0375833 1.0782427 + 11 STRETCH 5 12 2.8111109 1.4875759 + 12 STRETCH 5 21 2.0444999 1.0819028 + 13 STRETCH 5 19 2.0426043 1.0808997 + 14 STRETCH 6 11 2.7890497 1.4759017 + 15 STRETCH 6 7 2.6338331 1.3937646 + 16 STRETCH 7 13 2.6253794 1.3892911 + 17 STRETCH 8 11 2.2982613 1.2161876 + 18 STRETCH 9 12 2.2770782 1.2049780 + 19 STRETCH 10 14 1.8039516 0.9546102 + 20 STRETCH 10 11 2.5504151 1.3496216 + 21 STRETCH 12 13 2.5878848 1.3694498 + 22 BEND 1 3 17 2.0943363 119.9966318 + 23 BEND 1 3 4 2.0861072 119.5251366 + 24 BEND 1 6 11 2.0253795 116.0456977 + 25 BEND 1 6 7 2.0621632 118.1532479 + 26 BEND 2 7 13 2.0325553 116.4568431 + 27 BEND 2 4 3 2.0958496 120.0833342 + 28 BEND 2 7 6 2.1100859 120.8990176 + 29 BEND 2 4 18 2.0878875 119.6271400 + 30 BEND 3 1 6 2.1172038 121.3068407 + 31 BEND 3 1 15 2.1058217 120.6546964 + 32 BEND 3 4 18 2.0994477 120.2894954 + 33 BEND 4 3 17 2.1027417 120.4782272 + 34 BEND 4 2 16 2.1182752 121.3682264 + 35 BEND 4 2 7 2.0949589 120.0323038 + 36 BEND 5 12 13 1.9322706 110.7109477 + 37 BEND 5 12 9 2.2157862 126.9551948 + 38 BEND 6 11 8 2.1580019 123.6443998 + 39 BEND 6 7 13 2.1387721 122.5426126 + 40 BEND 6 1 15 2.0601594 118.0384369 + 41 BEND 6 11 10 2.0272071 116.1504123 + 42 BEND 7 13 12 2.1499525 123.1832030 + 43 BEND 7 6 11 2.1956195 125.7997280 + 44 BEND 7 2 16 2.0699300 118.5982550 + 45 BEND 8 11 10 2.0979345 120.2027931 + 46 BEND 9 12 13 2.1346963 122.3090904 + 47 BEND 11 10 14 1.9593679 112.2635098 + 48 BEND 12 5 19 1.9080006 109.3203818 + 49 BEND 12 5 21 1.9195738 109.9834768 + 50 BEND 12 5 20 1.9121739 109.5594957 + 51 BEND 19 5 21 1.8895239 108.2617472 + 52 BEND 19 5 20 1.9202411 110.0217118 + 53 BEND 20 5 21 1.9142040 109.6758120 + 54 TORSION 1 6 7 13 3.0771240 176.3062192 + 55 TORSION 1 3 4 18 3.1402651 179.9239352 + 56 TORSION 1 6 7 2 0.0017576 0.1007056 + 57 TORSION 1 3 4 2 -0.0002155 -0.0123451 + 58 TORSION 1 6 11 10 3.1344170 179.5888664 + 59 TORSION 1 6 11 8 -0.0170083 -0.9745058 + 60 TORSION 2 7 6 11 3.1357232 179.6637074 + 61 TORSION 2 4 3 17 3.1409543 179.9634225 + 62 TORSION 2 7 13 12 -1.8714598 -107.2267458 + 63 TORSION 3 1 6 7 -0.0023546 -0.1349088 + 64 TORSION 3 4 2 16 -3.1348588 -179.6141777 + 65 TORSION 3 4 2 7 -0.0003631 -0.0208021 + 66 TORSION 3 1 6 11 -3.1370620 -179.7404112 + 67 TORSION 4 2 7 13 -3.0796714 -176.4521757 + 68 TORSION 4 3 1 15 -3.1410317 -179.9678608 + 69 TORSION 4 2 7 6 -0.0004327 -0.0247896 + 70 TORSION 4 3 1 6 0.0016065 0.0920445 + 71 TORSION 5 12 13 7 -3.0244390 -173.2875914 + 72 TORSION 6 11 10 14 -3.1182849 -178.6645623 + 73 TORSION 6 7 13 12 1.3336038 76.4098715 + 74 TORSION 6 7 2 16 3.1342583 179.5797743 + 75 TORSION 6 1 3 17 -3.1395653 -179.8838415 + 76 TORSION 7 6 11 10 0.0003092 0.0177148 + 77 TORSION 7 6 11 8 3.1320691 179.4543426 + 78 TORSION 7 2 4 18 -3.1408510 -179.9575056 + 79 TORSION 7 6 1 15 3.1402571 179.9234778 + 80 TORSION 7 13 12 9 0.1467138 8.4060833 + 81 TORSION 8 11 10 14 0.0327792 1.8781074 + 82 TORSION 9 12 5 19 -2.1362549 -122.3983912 + 83 TORSION 9 12 5 21 2.0745396 118.8623661 + 84 TORSION 9 12 5 20 -0.0307522 -1.7619718 + 85 TORSION 11 6 1 15 0.0055497 0.3179754 + 86 TORSION 11 6 7 13 -0.0720957 -4.1307791 + 87 TORSION 13 12 5 19 1.0366027 59.3929606 + 88 TORSION 13 12 5 21 -1.0357880 -59.3462821 + 89 TORSION 13 12 5 20 -3.1410799 -179.9706200 + 90 TORSION 13 7 2 16 0.0550196 3.1523882 + 91 TORSION 15 1 3 17 0.0009818 0.0562531 + 92 TORSION 16 2 4 18 0.0078386 0.4491188 + 93 TORSION 17 3 4 18 -0.0017505 -0.1002972 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7625074 * 1.3816215 * 2.3925477 * 5.8292489 + 2 CARB 2.7625074 * 0.0000000 2.4016990 * 1.3843775 * 4.5686081 + 3 CARB 1.3816215 * 2.4016990 * 0.0000000 1.3877018 * 6.4338031 + 4 CARB 2.3925477 * 1.3843775 * 1.3877018 * 0.0000000 5.8967654 + 5 CARB 5.8292489 4.5686081 6.4338031 5.8967654 0.0000000 + 6 CARB 1.3957933 * 2.4148880 * 2.4210023 * 2.7908127 * 4.4767648 + 7 CARB 2.3930373 * 1.3822118 * 2.7717594 * 2.3963267 * 3.6817856 + 8 OXYG 2.7731987 * 4.7910602 4.1548082 4.9901240 5.5467719 + 9 OXYG 4.4782405 3.6011654 5.0351902 4.6649929 2.4124918 * + 10 OXYG 3.6442253 4.2678028 4.8164315 5.0638579 3.4089099 + 11 CARB 2.4363115 * 3.8054688 3.7295695 4.2630951 4.4318476 + 12 CARB 4.5129205 3.3575144 5.0821459 4.6073845 1.4875759 * + 13 OXYG 3.6879457 2.3562072 * 4.1579652 3.6355178 2.3514194 * + 14 HYDR 4.3569896 5.2170995 5.6128800 5.9669127 3.8982482 + 15 HYDR 1.0706123 * 3.8329924 2.1362227 * 3.3689253 6.5566850 + 16 HYDR 3.8328503 1.0705774 * 3.3804936 2.1460645 * 4.4357652 + 17 HYDR 2.1301485 * 3.3751739 1.0715811 * 2.1406735 * 7.5015665 + 18 HYDR 3.3672423 2.1293808 * 2.1393484 * 1.0723654 * 6.6708938 + 19 HYDR 5.8722985 4.9530874 6.6251371 6.2333309 1.0808997 * + 20 HYDR 6.5493834 5.3868483 7.1891338 6.6837617 1.0782427 * + 21 HYDR 6.2889877 4.5963218 6.7089139 5.9764359 1.0819028 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957933 * 2.3930373 * 2.7731987 * 4.4782405 3.6442253 + 2 CARB 2.4148880 * 1.3822118 * 4.7910602 3.6011654 4.2678028 + 3 CARB 2.4210023 * 2.7717594 * 4.1548082 5.0351902 4.8164315 + 4 CARB 2.7908127 * 2.3963267 * 4.9901240 4.6649929 5.0638579 + 5 CARB 4.4767648 3.6817856 5.5467719 2.4124918 * 3.4089099 + 6 CARB 0.0000000 1.3937646 * 2.3762072 * 3.3555501 2.3990725 * + 7 CARB 1.3937646 * 0.0000000 3.6583010 2.7822057 * 2.8871447 * + 8 OXYG 2.3762072 * 3.6583010 0.0000000 4.5895375 2.2253171 * + 9 OXYG 3.3555501 2.7822057 * 4.5895375 0.0000000 3.0916566 + 10 OXYG 2.3990725 * 2.8871447 * 2.2253171 * 3.0916566 0.0000000 + 11 CARB 1.4759017 * 2.5548845 * 1.2161876 * 3.5543402 1.3496216 * + 12 CARB 3.2256780 2.4265485 * 4.5874887 1.2049780 * 2.7492551 * + 13 OXYG 2.4404779 * 1.3892911 * 4.2204205 2.2563992 * 2.6667266 * + 14 HYDR 3.2332289 3.8382947 2.3293649 * 3.7401661 0.9546102 * + 15 HYDR 2.1211630 * 3.3559017 2.4054102 * 5.1757413 3.9155472 + 16 HYDR 3.3728687 2.1150104 * 5.7312142 3.7684106 4.9033589 + 17 HYDR 3.3882933 3.8433290 4.7790130 6.0232580 5.7473816 + 18 HYDR 3.8631533 3.3651955 6.0384522 5.4675481 6.1162908 + 19 HYDR 4.4815390 3.9006940 5.2201780 3.1021075 3.0080046 + 20 HYDR 5.2134671 4.5093514 6.0780028 2.5737050 * 3.9589387 + 21 HYDR 4.9956807 3.9720894 6.3462949 3.0937906 4.2649689 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4363115 * 4.5129205 3.6879457 4.3569896 1.0706123 * + 2 CARB 3.8054688 3.3575144 2.3562072 * 5.2170995 3.8329924 + 3 CARB 3.7295695 5.0821459 4.1579652 5.6128800 2.1362227 * + 4 CARB 4.2630951 4.6073845 3.6355178 5.9669127 3.3689253 + 5 CARB 4.4318476 1.4875759 * 2.3514194 * 3.8982482 6.5566850 + 6 CARB 1.4759017 * 3.2256780 2.4404779 * 3.2332289 2.1211630 * + 7 CARB 2.5548845 * 2.4265485 * 1.3892911 * 3.8382947 3.3559017 + 8 OXYG 1.2161876 * 4.5874887 4.2204205 2.3293649 * 2.4054102 * + 9 OXYG 3.5543402 1.2049780 * 2.2563992 * 3.7401661 5.1757413 + 10 OXYG 1.3496216 * 2.7492551 * 2.6667266 * 0.9546102 * 3.9155472 + 11 CARB 0.0000000 3.4265148 3.0057592 1.9258751 * 2.5754537 * + 12 CARB 3.4265148 0.0000000 1.3694498 * 3.4740334 5.2790319 + 13 OXYG 3.0057592 1.3694498 * 0.0000000 3.5646393 4.5532164 + 14 HYDR 1.9258751 * 3.4740334 3.5646393 0.0000000 4.4414462 + 15 HYDR 2.5754537 * 5.2790319 4.5532164 4.4414462 0.0000000 + 16 HYDR 4.6658751 3.4205468 2.5326159 * 5.8555840 4.9032035 + 17 HYDR 4.5664566 6.1363597 5.2292983 6.4858891 2.4632332 * + 18 HYDR 5.3352529 5.4292213 4.4841835 7.0281714 4.2615342 + 19 HYDR 4.1838640 2.1083614 * 2.6033372 * 3.3504901 6.5001152 + 20 HYDR 5.0424421 2.1093743 * 3.2738895 4.2899808 7.2233009 + 21 HYDR 5.1800304 2.1174103 * 2.6133845 * 4.8304489 7.1156466 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8328503 2.1301485 * 3.3672423 5.8722985 6.5493834 + 2 CARB 1.0705774 * 3.3751739 2.1293808 * 4.9530874 5.3868483 + 3 CARB 3.3804936 1.0715811 * 2.1393484 * 6.6251371 7.1891338 + 4 CARB 2.1460645 * 2.1406735 * 1.0723654 * 6.2333309 6.6837617 + 5 CARB 4.4357652 7.5015665 6.6708938 1.0808997 * 1.0782427 * + 6 CARB 3.3728687 3.3882933 3.8631533 4.4815390 5.2134671 + 7 CARB 2.1150104 * 3.8433290 3.3651955 3.9006940 4.5093514 + 8 OXYG 5.7312142 4.7790130 6.0384522 5.2201780 6.0780028 + 9 OXYG 3.7684106 6.0232580 5.4675481 3.1021075 2.5737050 * + 10 OXYG 4.9033589 5.7473816 6.1162908 3.0080046 3.9589387 + 11 CARB 4.6658751 4.5664566 5.3352529 4.1838640 5.0424421 + 12 CARB 3.4205468 6.1363597 5.4292213 2.1083614 * 2.1093743 * + 13 OXYG 2.5326159 * 5.2292983 4.4841835 2.6033372 * 3.2738895 + 14 HYDR 5.8555840 6.4858891 7.0281714 3.3504901 4.2899808 + 15 HYDR 4.9032035 2.4632332 * 4.2615342 6.5001152 7.2233009 + 16 HYDR 0.0000000 4.2730754 2.4718561 * 4.9522522 5.2441493 + 17 HYDR 4.2730754 0.0000000 2.4720894 * 7.6867785 8.2413363 + 18 HYDR 2.4718561 * 2.4720894 * 0.0000000 7.0809996 7.4467740 + 19 HYDR 4.9522522 7.6867785 7.0809996 0.0000000 1.7689012 * + 20 HYDR 5.2441493 8.2413363 7.4467740 1.7689012 * 0.0000000 + 21 HYDR 4.2283186 7.7742258 6.6264590 1.7526433 * 1.7659766 * + + 21 HYDR + + 1 CARB 6.2889877 + 2 CARB 4.5963218 + 3 CARB 6.7089139 + 4 CARB 5.9764359 + 5 CARB 1.0819028 * + 6 CARB 4.9956807 + 7 CARB 3.9720894 + 8 OXYG 6.3462949 + 9 OXYG 3.0937906 + 10 OXYG 4.2649689 + 11 CARB 5.1800304 + 12 CARB 2.1174103 * + 13 OXYG 2.6133845 * + 14 HYDR 4.8304489 + 15 HYDR 7.1156466 + 16 HYDR 4.2283186 + 17 HYDR 7.7742258 + 18 HYDR 6.6264590 + 19 HYDR 1.7526433 * + 20 HYDR 1.7659766 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 204.4 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 204.5 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 204.4 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 204.5 SECONDS, CPU UTILIZATION IS 99.95% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6755845162 -644.6755845162 0.001838985 0.000660735 0.000000000 0.000000000 26058405 590857 + 2 1 0 -644.6756522612 -0.0000677451 0.000948043 0.000370902 0.000000000 0.000000000 23416206 743628 + 3 2 0 -644.6756607123 -0.0000084511 0.000220796 0.000147736 0.000000000 0.000000000 22429498 771167 + 4 3 0 -644.6756610396 -0.0000003274 0.000177201 0.000075966 0.000000000 0.000000000 21032316 808576 + 5 4 0 -644.6756611961 -0.0000001564 0.000110904 0.000031724 0.000000000 0.000000000 20191371 830731 + 6 5 0 -644.6756612196 -0.0000000235 0.000034457 0.000007126 0.000000000 0.000000000 19133268 853661 + 7 6 0 -644.6756612227 -0.0000000031 0.000010839 0.000002495 0.000000000 0.000000000 18137331 876349 + 8 7 0 -644.6756612238 -0.0000000011 0.000003480 0.000000979 0.000000000 0.000000000 16589871 910754 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.7 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756612238 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 12.83 TOTAL CPU TIME = 217.2 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 217.4 SECONDS, CPU UTILIZATION IS 99.94% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 217.4 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 217.6 SECONDS, CPU UTILIZATION IS 99.94% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.50 TOTAL CPU TIME = 220.9 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 221.1 SECONDS, CPU UTILIZATION IS 99.95% + + NSERCH= 11 ENERGY= -644.6756612 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002085 -0.0000961 0.0000509 + 2 CARBON 6.0 -0.0002052 0.0000038 0.0003547 + 3 CARBON 6.0 0.0000277 0.0002144 0.0000270 + 4 CARBON 6.0 0.0001390 -0.0000950 -0.0000670 + 5 CARBON 6.0 0.0006447 0.0001972 -0.0015948 + 6 CARBON 6.0 0.0001779 -0.0004195 -0.0009122 + 7 CARBON 6.0 -0.0002550 0.0005383 0.0002541 + 8 OXYGEN 8.0 0.0003393 -0.0004223 -0.0002217 + 9 OXYGEN 8.0 -0.0000407 0.0001467 -0.0003056 + 10 OXYGEN 8.0 -0.0000091 -0.0000439 -0.0002579 + 11 CARBON 6.0 -0.0004594 0.0006492 0.0012847 + 12 CARBON 6.0 0.0001170 -0.0003346 0.0004380 + 13 OXYGEN 8.0 0.0001008 -0.0004888 -0.0002476 + 14 HYDROGEN 1.0 0.0000521 0.0001276 -0.0000167 + 15 HYDROGEN 1.0 0.0000616 -0.0000184 -0.0000848 + 16 HYDROGEN 1.0 0.0000254 0.0000473 0.0000354 + 17 HYDROGEN 1.0 0.0000153 -0.0000668 -0.0000692 + 18 HYDROGEN 1.0 -0.0000219 0.0000333 0.0000340 + 19 HYDROGEN 1.0 -0.0002075 -0.0002938 0.0006336 + 20 HYDROGEN 1.0 -0.0000537 -0.0001117 0.0000528 + 21 HYDROGEN 1.0 -0.0002397 0.0004331 0.0006122 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8755146 -0.0002076 + 2 SYM.CRD. 0.4509988 0.0000198 + 3 SYM.CRD. 0.6011782 -0.0003148 + 4 SYM.CRD. -0.0372881 -0.0001383 + 5 SYM.CRD. 2.2795881 -0.0000282 + 6 SYM.CRD. -0.6432192 -0.0001294 + 7 SYM.CRD. 4.0440398 -0.0004468 + 8 SYM.CRD. -0.2551647 0.0000902 + 9 SYM.CRD. 1.3614835 0.0001925 + 10 SYM.CRD. 0.8799966 -0.0001660 + 11 SYM.CRD. 0.2774004 -0.0002140 + 12 SYM.CRD. 0.8195232 0.0003591 + 13 SYM.CRD. -2.2875443 0.0001102 + 14 SYM.CRD. 0.3528295 0.0000254 + 15 SYM.CRD. 1.3935754 -0.0000014 + 16 SYM.CRD. 1.6404181 0.0000254 + 17 SYM.CRD. 0.2824814 0.0002097 + 18 SYM.CRD. -0.3979250 0.0001188 + 19 SYM.CRD. 0.2017568 0.0001505 + 20 SYM.CRD. -1.4931732 0.0001194 + 21 SYM.CRD. -1.1795553 0.0001070 + 22 SYM.CRD. -0.7139686 -0.0000917 + 23 SYM.CRD. -1.8475668 0.0001727 + 24 SYM.CRD. 0.2661197 0.0003782 + 25 SYM.CRD. -0.3688097 0.0005405 + 26 SYM.CRD. -0.3897354 -0.0000389 + 27 SYM.CRD. -1.6784156 -0.0000348 + 28 SYM.CRD. 0.2189635 0.0002291 + 29 SYM.CRD. 0.1281977 -0.0000258 + 30 SYM.CRD. -1.4164962 -0.0002060 + 31 SYM.CRD. 1.6473235 0.0001601 + 32 SYM.CRD. -0.2296185 -0.0002491 + 33 SYM.CRD. 0.1845914 0.0000656 + 34 SYM.CRD. -0.0229375 -0.0001497 + 35 SYM.CRD. -0.8113790 -0.0001101 + 36 SYM.CRD. 0.4305830 -0.0000824 + 37 SYM.CRD. -0.0960360 -0.0000826 + 38 SYM.CRD. 0.2299356 -0.0000960 + 39 SYM.CRD. -0.0259264 0.0001753 + 40 SYM.CRD. 0.1683187 0.0000841 + 41 SYM.CRD. 0.1281657 0.0000126 + 42 SYM.CRD. -0.6094188 -0.0000731 + 43 SYM.CRD. 0.2396484 -0.0002534 + 44 SYM.CRD. -0.0197452 0.0000089 + 45 SYM.CRD. 0.2483225 0.0001762 + 46 SYM.CRD. 0.0808718 -0.0001388 + 47 SYM.CRD. 0.0609511 0.0000793 + 48 SYM.CRD. 1.2793431 0.0000810 + 49 SYM.CRD. -0.0540021 -0.0000748 + 50 SYM.CRD. 0.1069823 -0.0001629 + 51 SYM.CRD. 0.4810817 -0.0006656 + 52 SYM.CRD. 0.5100569 0.0001317 + 53 SYM.CRD. 0.2356265 -0.0007226 + 54 SYM.CRD. -0.1055251 -0.0001746 + 55 SYM.CRD. 0.1393805 0.0000290 + 56 SYM.CRD. 1.0722288 -0.0003972 + 57 SYM.CRD. -0.0270171 0.0002626 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0015948 RMS GRADIENT = 0.0003866 + + NSERCH: 11 E= -644.6756612238 GRAD. MAX= 0.0015948 R.M.S.= 0.0003866 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000178684 + PREDICTED ENERGY CHANGE WAS -0.0000123855 RATIO= 1.443 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.029165 + RADIUS OF STEP TAKEN= 0.02917 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007112 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0864770885 -0.2046973929 0.2901120471 + CARBON 6.0 0.7840254557 2.0631623407 -0.5994651972 + CARBON 6.0 2.8161191726 0.9313626352 -0.0013598804 + CARBON 6.0 2.1598367997 2.0696126408 -0.4485737607 + CARBON 6.0 -3.6167905312 0.9076344860 -0.1217138635 + CARBON 6.0 0.6984784477 -0.2330722060 0.1425355911 + CARBON 6.0 0.0607424650 0.9222722860 -0.3049405734 + OXYGEN 8.0 0.6324364329 -2.4964253110 0.8633183992 + OXYGEN 8.0 -1.9523512990 1.2254446105 1.5948121690 + OXYGEN 8.0 -1.3071127858 -1.5317111799 0.3564523495 + CARBON 6.0 0.0358642853 -1.5060788282 0.4873206542 + CARBON 6.0 -2.2463371398 1.0437711954 0.4404623514 + OXYGEN 8.0 -1.3055374393 0.9753921805 -0.5524187387 + HYDROGEN 1.0 -1.6802731916 -2.3713435249 0.6162509950 + HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038648 + HYDROGEN 1.0 0.2563292644 2.9272980148 -0.9472265807 + HYDROGEN 1.0 3.8811372606 0.9296597607 0.1170521653 + HYDROGEN 1.0 2.7140098180 2.9586864055 -0.6775176421 + HYDROGEN 1.0 -3.7006898596 -0.0412251643 -0.6327460313 + HYDROGEN 1.0 -4.3421410936 0.9666328051 0.6736352164 + HYDROGEN 1.0 -3.7999717291 1.6932524205 -0.8429486654 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231492 1.0706045 + 2 STRETCH 1 6 2.6382660 1.3961104 + 3 STRETCH 1 3 2.6102622 1.3812914 + 4 STRETCH 2 7 2.6126876 1.3825748 + 5 STRETCH 2 4 2.6155246 1.3840761 + 6 STRETCH 2 16 2.0230942 1.0705754 + 7 STRETCH 3 4 2.6227871 1.3879193 + 8 STRETCH 3 17 2.0249962 1.0715819 + 9 STRETCH 4 18 2.0264835 1.0723690 + 10 STRETCH 5 20 2.0372214 1.0780512 + 11 STRETCH 5 12 2.8110065 1.4875207 + 12 STRETCH 5 21 2.0448639 1.0820954 + 13 STRETCH 5 19 2.0427646 1.0809846 + 14 STRETCH 6 11 2.7891742 1.4759675 + 15 STRETCH 6 7 2.6332794 1.3934716 + 16 STRETCH 7 13 2.6258271 1.3895280 + 17 STRETCH 8 11 2.2974427 1.2157544 + 18 STRETCH 9 12 2.2770660 1.2049715 + 19 STRETCH 10 14 1.8043930 0.9548437 + 20 STRETCH 10 11 2.5503397 1.3495818 + 21 STRETCH 12 13 2.5880228 1.3695228 + 22 BEND 1 3 17 2.0948244 120.0245966 + 23 BEND 1 3 4 2.0860184 119.5200516 + 24 BEND 1 6 11 2.0254639 116.0505355 + 25 BEND 1 6 7 2.0624612 118.1703201 + 26 BEND 2 7 13 2.0318621 116.4171247 + 27 BEND 2 4 3 2.0959385 120.0884298 + 28 BEND 2 7 6 2.1096631 120.8747910 + 29 BEND 2 4 18 2.0877999 119.6221226 + 30 BEND 3 1 6 2.1171477 121.3036293 + 31 BEND 3 1 15 2.1075689 120.7548028 + 32 BEND 3 4 18 2.0994456 120.2893713 + 33 BEND 4 3 17 2.1023418 120.4553096 + 34 BEND 4 2 16 2.1195419 121.4408065 + 35 BEND 4 2 7 2.0951341 120.0423404 + 36 BEND 5 12 13 1.9329940 110.7523979 + 37 BEND 5 12 9 2.2150803 126.9147534 + 38 BEND 6 11 8 2.1585961 123.6784434 + 39 BEND 6 7 13 2.1399170 122.6082108 + 40 BEND 6 1 15 2.0584662 117.9414274 + 41 BEND 6 11 10 2.0269157 116.1337138 + 42 BEND 7 13 12 2.1510649 123.2469394 + 43 BEND 7 6 11 2.1952514 125.7786376 + 44 BEND 7 2 16 2.0684978 118.5161919 + 45 BEND 8 11 10 2.0976524 120.1866269 + 46 BEND 9 12 13 2.1346563 122.3067983 + 47 BEND 11 10 14 1.9597414 112.2849091 + 48 BEND 12 5 19 1.9076331 109.2993230 + 49 BEND 12 5 21 1.9192156 109.9629512 + 50 BEND 12 5 20 1.9135184 109.6365257 + 51 BEND 19 5 21 1.8849846 108.0016596 + 52 BEND 19 5 20 1.9226014 110.1569478 + 53 BEND 20 5 21 1.9156942 109.7611950 + 54 TORSION 1 6 7 13 3.0802592 176.4858500 + 55 TORSION 1 3 4 18 3.1405275 179.9389702 + 56 TORSION 1 6 7 2 0.0043785 0.2508712 + 57 TORSION 1 3 4 2 0.0006957 0.0398583 + 58 TORSION 1 6 11 10 3.1318333 179.4408283 + 59 TORSION 1 6 11 8 -0.0167673 -0.9606952 + 60 TORSION 2 7 6 11 3.1412568 179.9807590 + 61 TORSION 2 4 3 17 3.1409844 179.9651479 + 62 TORSION 2 7 13 12 -1.8810934 -107.7787141 + 63 TORSION 3 1 6 7 -0.0037896 -0.2171308 + 64 TORSION 3 4 2 16 -3.1364527 -179.7055041 + 65 TORSION 3 4 2 7 -0.0001007 -0.0057713 + 66 TORSION 3 1 6 11 -3.1411251 -179.9732135 + 67 TORSION 4 2 7 13 -3.0822899 -176.6022007 + 68 TORSION 4 3 1 15 3.1404627 179.9352573 + 69 TORSION 4 2 7 6 -0.0025003 -0.1432591 + 70 TORSION 4 3 1 6 0.0012989 0.0744243 + 71 TORSION 5 12 13 7 -3.0113946 -172.5402009 + 72 TORSION 6 11 10 14 -3.1139829 -178.4180769 + 73 TORSION 6 7 13 12 1.3234716 75.8293358 + 74 TORSION 6 7 2 16 3.1340038 179.5651887 + 75 TORSION 6 1 3 17 -3.1389955 -179.8511920 + 76 TORSION 7 6 11 10 -0.0051335 -0.2941282 + 77 TORSION 7 6 11 8 3.1294512 179.3043483 + 78 TORSION 7 2 4 18 -3.1399443 -179.9055581 + 79 TORSION 7 6 1 15 3.1401658 179.9182455 + 80 TORSION 7 13 12 9 0.1605261 9.1974697 + 81 TORSION 8 11 10 14 0.0343564 1.9684753 + 82 TORSION 9 12 5 19 -2.1383568 -122.5188194 + 83 TORSION 9 12 5 21 2.0784117 119.0842202 + 84 TORSION 9 12 5 20 -0.0293494 -1.6815990 + 85 TORSION 11 6 1 15 0.0028303 0.1621628 + 86 TORSION 11 6 7 13 -0.0660478 -3.7842623 + 87 TORSION 13 12 5 19 1.0352968 59.3181384 + 88 TORSION 13 12 5 21 -1.0311200 -59.0788221 + 89 TORSION 13 12 5 20 -3.1388811 -179.8446412 + 90 TORSION 13 7 2 16 0.0542142 3.1062471 + 91 TORSION 15 1 3 17 0.0001683 0.0096410 + 92 TORSION 16 2 4 18 0.0068890 0.3947091 + 93 TORSION 17 3 4 18 -0.0023691 -0.1357402 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624112 * 1.3812914 * 2.3923889 * 5.8253021 + 2 CARB 2.7624112 * 0.0000000 2.4016880 * 1.3840761 * 4.5750052 + 3 CARB 1.3812914 * 2.4016880 * 0.0000000 1.3879193 * 6.4340792 + 4 CARB 2.3923889 * 1.3840761 * 1.3879193 * 0.0000000 5.9013942 + 5 CARB 5.8253021 4.5750052 6.4340792 5.9013942 0.0000000 + 6 CARB 1.3961104 * 2.4146587 * 2.4209537 * 2.7905799 * 4.4713070 + 7 CARB 2.3932716 * 1.3825748 * 2.7720651 * 2.3965011 * 3.6821237 + 8 OXYG 2.7739532 * 4.7908824 4.1552219 4.9902621 5.5329776 + 9 OXYG 4.4788038 3.6061589 5.0371182 4.6688475 2.4120163 * + 10 OXYG 3.6444230 4.2672887 4.8162022 5.0633329 3.3931787 + 11 CARB 2.4366981 * 3.8053030 3.7295773 4.2629482 4.4202740 + 12 CARB 4.5116026 3.3620983 5.0829427 4.6105428 1.4875207 * + 13 OXYG 3.6889337 2.3562110 * 4.1585644 3.6355083 2.3520180 * + 14 HYDR 4.3576519 5.2168550 5.6130968 5.9667737 3.8789674 + 15 HYDR 1.0706045 * 3.8328619 2.1369583 * 3.3694633 6.5488250 + 16 HYDR 3.8327331 1.0705754 * 3.3809682 2.1465367 * 4.4453986 + 17 HYDR 2.1301458 * 3.3749558 1.0715819 * 2.1406309 * 7.5017608 + 18 HYDR 3.3670613 2.1290597 * 2.1395461 * 1.0723690 * 6.6779312 + 19 HYDR 5.8625670 4.9540111 6.6191673 6.2317998 1.0809846 * + 20 HYDR 6.5457036 5.3945107 7.1901010 6.6896662 1.0780512 * + 21 HYDR 6.2877913 4.6053390 6.7127793 5.9846885 1.0820954 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961104 * 2.3932716 * 2.7739532 * 4.4788038 3.6444230 + 2 CARB 2.4146587 * 1.3825748 * 4.7908824 3.6061589 4.2672887 + 3 CARB 2.4209537 * 2.7720651 * 4.1552219 5.0371182 4.8162022 + 4 CARB 2.7905799 * 2.3965011 * 4.9902621 4.6688475 5.0633329 + 5 CARB 4.4713070 3.6821237 5.5329776 2.4120163 * 3.3931787 + 6 CARB 0.0000000 1.3934716 * 2.3762695 * 3.3560806 2.3988789 * + 7 CARB 1.3934716 * 0.0000000 3.6577529 2.7845144 * 2.8862612 * + 8 OXYG 2.3762695 * 3.6577529 0.0000000 4.5900465 2.2247332 * + 9 OXYG 3.3560806 2.7845144 * 4.5900465 0.0000000 3.0905947 + 10 OXYG 2.3988789 * 2.8862612 * 2.2247332 * 3.0905947 0.0000000 + 11 CARB 1.4759675 * 2.5544443 * 1.2157544 * 3.5553845 1.3495818 * + 12 CARB 3.2235118 2.4275510 * 4.5824814 1.2049715 * 2.7426829 * + 13 OXYG 2.4411938 * 1.3895280 * 4.2206126 2.2564341 * 2.6667614 * + 14 HYDR 3.2334300 3.8376600 2.3292303 * 3.7374448 0.9548437 * + 15 HYDR 2.1203869 * 3.3553470 2.4047671 * 5.1744037 3.9142142 + 16 HYDR 3.3720939 2.1144535 * 5.7302971 3.7731334 4.9017031 + 17 HYDR 3.3884970 3.8436374 4.7800658 6.0250188 5.7474862 + 18 HYDR 3.8629234 3.3653564 6.0386561 5.4719773 6.1157331 + 19 HYDR 4.4710791 3.8966854 5.2002115 3.1021211 2.9881890 * + 20 HYDR 5.2085703 4.5105390 6.0642537 2.5742272 * 3.9438210 + 21 HYDR 4.9917892 3.9735346 6.3333237 3.0943858 4.2489174 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4366981 * 4.5116026 3.6889337 4.3576519 1.0706045 * + 2 CARB 3.8053030 3.3620983 2.3562110 * 5.2168550 3.8328619 + 3 CARB 3.7295773 5.0829427 4.1585644 5.6130968 2.1369583 * + 4 CARB 4.2629482 4.6105428 3.6355083 5.9667737 3.3694633 + 5 CARB 4.4202740 1.4875207 * 2.3520180 * 3.8789674 6.5488250 + 6 CARB 1.4759675 * 3.2235118 2.4411938 * 3.2334300 2.1203869 * + 7 CARB 2.5544443 * 2.4275510 * 1.3895280 * 3.8376600 3.3553470 + 8 OXYG 1.2157544 * 4.5824814 4.2206126 2.3292303 * 2.4047671 * + 9 OXYG 3.5553845 1.2049715 * 2.2564341 * 3.7374448 5.1744037 + 10 OXYG 1.3495818 * 2.7426829 * 2.6667614 * 0.9548437 * 3.9142142 + 11 CARB 0.0000000 3.4223346 3.0063458 1.9262487 * 2.5741903 * + 12 CARB 3.4223346 0.0000000 1.3695228 * 3.4661706 5.2753378 + 13 OXYG 3.0063458 1.3695228 * 0.0000000 3.5646677 4.5532814 + 14 HYDR 1.9262487 * 3.4661706 3.5646677 0.0000000 4.4405488 + 15 HYDR 2.5741903 * 5.2753378 4.5532814 4.4405488 0.0000000 + 16 HYDR 4.6649074 3.4258857 2.5308570 * 5.8541006 4.9030311 + 17 HYDR 4.5668420 6.1370643 5.2299022 6.4865328 2.4649627 * + 18 HYDR 5.3351139 5.4333987 4.4839565 7.0279997 4.2623268 + 19 HYDR 4.1667952 2.1081118 * 2.6032131 * 3.3273907 6.4861099 + 20 HYDR 5.0314955 2.1101455 * 3.2747896 4.2697681 7.2152604 + 21 HYDR 5.1690400 2.1172506 * 2.6118831 * 4.8107511 7.1107392 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327331 2.1301458 * 3.3670613 5.8625670 6.5457036 + 2 CARB 1.0705754 * 3.3749558 2.1290597 * 4.9540111 5.3945107 + 3 CARB 3.3809682 1.0715819 * 2.1395461 * 6.6191673 7.1901010 + 4 CARB 2.1465367 * 2.1406309 * 1.0723690 * 6.2317998 6.6896662 + 5 CARB 4.4453986 7.5017608 6.6779312 1.0809846 * 1.0780512 * + 6 CARB 3.3720939 3.3884970 3.8629234 4.4710791 5.2085703 + 7 CARB 2.1144535 * 3.8436374 3.3653564 3.8966854 4.5105390 + 8 OXYG 5.7302971 4.7800658 6.0386561 5.2002115 6.0642537 + 9 OXYG 3.7731334 6.0250188 5.4719773 3.1021211 2.5742272 * + 10 OXYG 4.9017031 5.7474862 6.1157331 2.9881890 * 3.9438210 + 11 CARB 4.6649074 4.5668420 5.3351139 4.1667952 5.0314955 + 12 CARB 3.4258857 6.1370643 5.4333987 2.1081118 * 2.1101455 * + 13 OXYG 2.5308570 * 5.2299022 4.4839565 2.6032131 * 3.2747896 + 14 HYDR 5.8541006 6.4865328 7.0279997 3.3273907 4.2697681 + 15 HYDR 4.9030311 2.4649627 * 4.2623268 6.4861099 7.2152604 + 16 HYDR 0.0000000 4.2734624 2.4726346 * 4.9567155 5.2552194 + 17 HYDR 4.2734624 0.0000000 2.4719379 * 7.6804243 8.2421756 + 18 HYDR 2.4726346 * 2.4719379 * 0.0000000 7.0816556 7.4554113 + 19 HYDR 4.9567155 7.6804243 7.0816556 0.0000000 1.7702738 * + 20 HYDR 5.2552194 8.2421756 7.4554113 1.7702738 * 0.0000000 + 21 HYDR 4.2411461 7.7784388 6.6378194 1.7499870 * 1.7669042 * + + 21 HYDR + + 1 CARB 6.2877913 + 2 CARB 4.6053390 + 3 CARB 6.7127793 + 4 CARB 5.9846885 + 5 CARB 1.0820954 * + 6 CARB 4.9917892 + 7 CARB 3.9735346 + 8 OXYG 6.3333237 + 9 OXYG 3.0943858 + 10 OXYG 4.2489174 + 11 CARB 5.1690400 + 12 CARB 2.1172506 * + 13 OXYG 2.6118831 * + 14 HYDR 4.8107511 + 15 HYDR 7.1107392 + 16 HYDR 4.2411461 + 17 HYDR 7.7784388 + 18 HYDR 6.6378194 + 19 HYDR 1.7499870 * + 20 HYDR 1.7669042 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 221.0 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 221.1 SECONDS, CPU UTILIZATION IS 99.94% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 221.0 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 221.1 SECONDS, CPU UTILIZATION IS 99.95% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6755997972 -644.6755997972 0.002082996 0.000629390 0.000000000 0.000000000 26073202 590655 + 2 1 0 -644.6756689099 -0.0000691127 0.001081924 0.000350856 0.000000000 0.000000000 23563512 739862 + 3 2 0 -644.6756776177 -0.0000087078 0.000214088 0.000141474 0.000000000 0.000000000 22489870 769490 + 4 3 0 -644.6756779520 -0.0000003344 0.000225032 0.000075634 0.000000000 0.000000000 20982314 809983 + 5 4 0 -644.6756780832 -0.0000001312 0.000072004 0.000018812 0.000000000 0.000000000 20505864 822743 + 6 5 0 -644.6756780967 -0.0000000135 0.000039867 0.000005926 0.000000000 0.000000000 18932371 858573 + 7 6 0 -644.6756780994 -0.0000000027 0.000005609 0.000001931 0.000000000 0.000000000 18250410 873462 + 8 7 0 -644.6756781001 -0.0000000007 0.000005847 0.000000865 0.000000000 0.000000000 16280254 918230 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756781001 AFTER 8 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 12.85 TOTAL CPU TIME = 233.8 ( 3.9 MIN) + TOTAL WALL CLOCK TIME= 234.0 SECONDS, CPU UTILIZATION IS 99.94% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 234.0 ( 3.9 MIN) + TOTAL WALL CLOCK TIME= 234.2 SECONDS, CPU UTILIZATION IS 99.94% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.40 TOTAL CPU TIME = 237.4 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.6 SECONDS, CPU UTILIZATION IS 99.95% + + NSERCH= 12 ENERGY= -644.6756781 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002316 0.0001900 0.0001614 + 2 CARBON 6.0 0.0002446 0.0001303 0.0001310 + 3 CARBON 6.0 -0.0000888 0.0000650 0.0000729 + 4 CARBON 6.0 0.0000462 -0.0001118 -0.0000685 + 5 CARBON 6.0 0.0003417 0.0000877 -0.0006055 + 6 CARBON 6.0 0.0001641 -0.0001485 -0.0006950 + 7 CARBON 6.0 -0.0001742 -0.0000078 0.0002873 + 8 OXYGEN 8.0 -0.0001168 0.0001233 -0.0002859 + 9 OXYGEN 8.0 -0.0001429 0.0002342 -0.0003414 + 10 OXYGEN 8.0 0.0002855 0.0001303 -0.0002289 + 11 CARBON 6.0 -0.0002143 -0.0000004 0.0008593 + 12 CARBON 6.0 0.0002030 -0.0004689 0.0001989 + 13 OXYGEN 8.0 -0.0000625 -0.0000743 -0.0000736 + 14 HYDROGEN 1.0 -0.0000978 -0.0000604 0.0001201 + 15 HYDROGEN 1.0 -0.0001473 -0.0001113 -0.0000863 + 16 HYDROGEN 1.0 -0.0001149 -0.0000214 0.0000663 + 17 HYDROGEN 1.0 0.0000209 -0.0000348 -0.0001118 + 18 HYDROGEN 1.0 -0.0000421 0.0000545 0.0000524 + 19 HYDROGEN 1.0 -0.0001343 -0.0001305 0.0002416 + 20 HYDROGEN 1.0 -0.0000332 -0.0000710 0.0000218 + 21 HYDROGEN 1.0 -0.0001681 0.0002258 0.0002840 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.8388366 -0.0005358 + 2 SYM.CRD. 0.4756061 0.0001588 + 3 SYM.CRD. 0.5400486 -0.0001509 + 4 SYM.CRD. -0.1692253 -0.0000533 + 5 SYM.CRD. 2.1983778 0.0002794 + 6 SYM.CRD. -0.7842620 -0.0002119 + 7 SYM.CRD. 3.8638745 -0.0004165 + 8 SYM.CRD. -0.2696998 0.0001390 + 9 SYM.CRD. 1.3722608 -0.0001225 + 10 SYM.CRD. 0.8858888 -0.0001978 + 11 SYM.CRD. 0.2702192 -0.0000081 + 12 SYM.CRD. 0.8870900 0.0002824 + 13 SYM.CRD. -2.2485728 -0.0000126 + 14 SYM.CRD. 0.3657941 -0.0000392 + 15 SYM.CRD. 1.4069713 -0.0000765 + 16 SYM.CRD. 1.6642423 0.0000481 + 17 SYM.CRD. 0.4070507 0.0001275 + 18 SYM.CRD. -0.3873532 0.0000545 + 19 SYM.CRD. 0.2253086 0.0000616 + 20 SYM.CRD. -1.4190285 0.0002057 + 21 SYM.CRD. -1.1349399 0.0002007 + 22 SYM.CRD. 0.1050367 -0.0000419 + 23 SYM.CRD. -2.1119732 0.0000596 + 24 SYM.CRD. 0.3922805 -0.0000992 + 25 SYM.CRD. -0.3355223 0.0002846 + 26 SYM.CRD. -0.3841997 -0.0000590 + 27 SYM.CRD. -0.9259281 -0.0000043 + 28 SYM.CRD. 0.1462589 -0.0002317 + 29 SYM.CRD. -0.1584123 0.0000206 + 30 SYM.CRD. -1.7140217 -0.0000560 + 31 SYM.CRD. 0.8764050 0.0000332 + 32 SYM.CRD. -0.4248051 -0.0000806 + 33 SYM.CRD. 0.2965678 -0.0000572 + 34 SYM.CRD. -0.0378863 -0.0001749 + 35 SYM.CRD. -0.7380548 0.0000510 + 36 SYM.CRD. 0.4617598 -0.0000504 + 37 SYM.CRD. -0.0649254 -0.0002130 + 38 SYM.CRD. 0.1922992 -0.0000716 + 39 SYM.CRD. 0.0833862 0.0000076 + 40 SYM.CRD. 0.1857736 0.0002740 + 41 SYM.CRD. 0.0921289 -0.0000881 + 42 SYM.CRD. -0.3132756 -0.0000463 + 43 SYM.CRD. 0.1754247 0.0001140 + 44 SYM.CRD. -0.0806456 0.0001316 + 45 SYM.CRD. 0.1065610 0.0000033 + 46 SYM.CRD. 0.0421738 -0.0000561 + 47 SYM.CRD. 0.0409848 -0.0000670 + 48 SYM.CRD. 0.4816965 0.0000318 + 49 SYM.CRD. -0.5003312 0.0000355 + 50 SYM.CRD. -0.1082056 -0.0000968 + 51 SYM.CRD. -0.0358080 -0.0003090 + 52 SYM.CRD. 0.5530967 -0.0000804 + 53 SYM.CRD. 0.2939601 -0.0002702 + 54 SYM.CRD. 0.0109305 -0.0002356 + 55 SYM.CRD. -0.1102001 0.0000211 + 56 SYM.CRD. 1.5928681 -0.0002512 + 57 SYM.CRD. -0.0268601 0.0001950 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0008593 RMS GRADIENT = 0.0002290 + + NSERCH: 12 E= -644.6756781001 GRAD. MAX= 0.0008593 R.M.S.= 0.0002290 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000168763 + PREDICTED ENERGY CHANGE WAS -0.0000133312 RATIO= 1.266 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011996 + RADIUS OF STEP TAKEN= 0.01200 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001307 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0857640174 -0.2042323473 0.2922855053 + CARBON 6.0 0.7841089610 2.0624483726 -0.6014179539 + CARBON 6.0 2.8155116890 0.9315128115 0.0005372015 + CARBON 6.0 2.1596354487 2.0691326235 -0.4491601103 + CARBON 6.0 -3.6166069050 0.9058903962 -0.1197862675 + CARBON 6.0 0.6978453785 -0.2329830472 0.1431204760 + CARBON 6.0 0.0605054976 0.9220320864 -0.3055243342 + OXYGEN 8.0 0.6331043964 -2.4966741776 0.8633105390 + OXYGEN 8.0 -1.9513343653 1.2287818801 1.5953315893 + OXYGEN 8.0 -1.3071879109 -1.5336141327 0.3536008328 + CARBON 6.0 0.0359274783 -1.5069458238 0.4856193272 + CARBON 6.0 -2.2461167446 1.0453298659 0.4414040062 + OXYGEN 8.0 -1.3059070104 0.9762067921 -0.5521471811 + HYDROGEN 1.0 -1.6795588061 -2.3734601105 0.6130287904 + HYDROGEN 1.0 2.5716010921 -1.0930714389 0.6388665821 + HYDROGEN 1.0 0.2566441110 2.9261775000 -0.9504844662 + HYDROGEN 1.0 3.8803670919 0.9303352083 0.1203451181 + HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032487 + HYDROGEN 1.0 -3.6976760730 -0.0432895852 -0.6307945709 + HYDROGEN 1.0 -4.3425657473 0.9655149674 0.6747246344 + HYDROGEN 1.0 -3.7998433327 1.6885189268 -0.8444067049 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231465 1.0706031 + 2 STRETCH 1 6 2.6384493 1.3962073 + 3 STRETCH 1 3 2.6099885 1.3811466 + 4 STRETCH 2 7 2.6128182 1.3826440 + 5 STRETCH 2 4 2.6152744 1.3839437 + 6 STRETCH 2 16 2.0230614 1.0705581 + 7 STRETCH 3 4 2.6229643 1.3880130 + 8 STRETCH 3 17 2.0249826 1.0715747 + 9 STRETCH 4 18 2.0264541 1.0723534 + 10 STRETCH 5 20 2.0368922 1.0778770 + 11 STRETCH 5 12 2.8109451 1.4874882 + 12 STRETCH 5 21 2.0450623 1.0822004 + 13 STRETCH 5 19 2.0428666 1.0810385 + 14 STRETCH 6 11 2.7891369 1.4759478 + 15 STRETCH 6 7 2.6331311 1.3933931 + 16 STRETCH 7 13 2.6258631 1.3895470 + 17 STRETCH 8 11 2.2980444 1.2160728 + 18 STRETCH 9 12 2.2771787 1.2050312 + 19 STRETCH 10 14 1.8039750 0.9546226 + 20 STRETCH 10 11 2.5508494 1.3498515 + 21 STRETCH 12 13 2.5882461 1.3696409 + 22 BEND 1 3 17 2.0950066 120.0350385 + 23 BEND 1 3 4 2.0860402 119.5212985 + 24 BEND 1 6 11 2.0250476 116.0266824 + 25 BEND 1 6 7 2.0623723 118.1652263 + 26 BEND 2 7 13 2.0314065 116.3910172 + 27 BEND 2 4 3 2.0959437 120.0887257 + 28 BEND 2 7 6 2.1097380 120.8790849 + 29 BEND 2 4 18 2.0880023 119.6337195 + 30 BEND 3 1 6 2.1171704 121.3049283 + 31 BEND 3 1 15 2.1075182 120.7518994 + 32 BEND 3 4 18 2.0992377 120.2774595 + 33 BEND 4 3 17 2.1021375 120.4436054 + 34 BEND 4 2 16 2.1196150 121.4449928 + 35 BEND 4 2 7 2.0950927 120.0399671 + 36 BEND 5 12 13 1.9327068 110.7359424 + 37 BEND 5 12 9 2.2154611 126.9365704 + 38 BEND 6 11 8 2.1583601 123.6649258 + 39 BEND 6 7 13 2.1403426 122.6325977 + 40 BEND 6 1 15 2.0584938 117.9430069 + 41 BEND 6 11 10 2.0270512 116.1414789 + 42 BEND 7 13 12 2.1510716 123.2473246 + 43 BEND 7 6 11 2.1957623 125.8079129 + 44 BEND 7 2 16 2.0684698 118.5145895 + 45 BEND 8 11 10 2.0977654 120.1931023 + 46 BEND 9 12 13 2.1345968 122.3033851 + 47 BEND 11 10 14 1.9594331 112.2672457 + 48 BEND 12 5 19 1.9068232 109.2529213 + 49 BEND 12 5 21 1.9185892 109.9270611 + 50 BEND 12 5 20 1.9147977 109.7098278 + 51 BEND 19 5 21 1.8815371 107.8041353 + 52 BEND 19 5 20 1.9246266 110.2729801 + 53 BEND 20 5 21 1.9171937 109.8471048 + 54 TORSION 1 6 7 13 3.0826415 176.6223497 + 55 TORSION 1 3 4 18 3.1409826 179.9650464 + 56 TORSION 1 6 7 2 0.0059265 0.3395634 + 57 TORSION 1 3 4 2 0.0013575 0.0777801 + 58 TORSION 1 6 11 10 3.1316849 179.4323249 + 59 TORSION 1 6 11 8 -0.0143700 -0.8233401 + 60 TORSION 2 7 6 11 -3.1384635 -179.8207140 + 61 TORSION 2 4 3 17 3.1414278 179.9905555 + 62 TORSION 2 7 13 12 -1.8816982 -107.8133655 + 63 TORSION 3 1 6 7 -0.0044186 -0.2531673 + 64 TORSION 3 4 2 16 -3.1371219 -179.7438439 + 65 TORSION 3 4 2 7 0.0001445 0.0082798 + 66 TORSION 3 1 6 11 3.1396987 179.8914840 + 67 TORSION 4 2 7 13 -3.0844789 -176.7276233 + 68 TORSION 4 3 1 15 3.1397939 179.8969394 + 69 TORSION 4 2 7 6 -0.0038743 -0.2219803 + 70 TORSION 4 3 1 6 0.0008364 0.0479229 + 71 TORSION 5 12 13 7 -3.0082622 -172.3607298 + 72 TORSION 6 11 10 14 -3.1127166 -178.3455223 + 73 TORSION 6 7 13 12 1.3220504 75.7479087 + 74 TORSION 6 7 2 16 3.1335179 179.5373522 + 75 TORSION 6 1 3 17 -3.1392402 -179.8652144 + 76 TORSION 7 6 11 10 -0.0071634 -0.4104299 + 77 TORSION 7 6 11 8 3.1299671 179.3339051 + 78 TORSION 7 2 4 18 -3.1394933 -179.8797142 + 79 TORSION 7 6 1 15 3.1397375 179.8937101 + 80 TORSION 7 13 12 9 0.1624961 9.3103406 + 81 TORSION 8 11 10 14 0.0331729 1.9006649 + 82 TORSION 9 12 5 19 -2.1397162 -122.5967082 + 83 TORSION 9 12 5 21 2.0821061 119.2958910 + 84 TORSION 9 12 5 20 -0.0279283 -1.6001758 + 85 TORSION 11 6 1 15 0.0006695 0.0383615 + 86 TORSION 11 6 7 13 -0.0617485 -3.5379277 + 87 TORSION 13 12 5 19 1.0327185 59.1704139 + 88 TORSION 13 12 5 21 -1.0286445 -58.9369869 + 89 TORSION 13 12 5 20 -3.1386789 -179.8330537 + 90 TORSION 13 7 2 16 0.0529133 3.0317092 + 91 TORSION 15 1 3 17 -0.0002827 -0.0161979 + 92 TORSION 16 2 4 18 0.0064256 0.3681621 + 93 TORSION 17 3 4 18 -0.0021324 -0.1221781 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623999 * 1.3811466 * 2.3923601 * 5.8240201 + 2 CARB 2.7623999 * 0.0000000 2.4016582 * 1.3839437 * 4.5755760 + 3 CARB 1.3811466 * 2.4016582 * 0.0000000 1.3880130 * 6.4332949 + 4 CARB 2.3923601 * 1.3839437 * 1.3880130 * 0.0000000 5.9014062 + 5 CARB 5.8240201 4.5755760 6.4332949 5.9014062 0.0000000 + 6 CARB 1.3962073 * 2.4147017 * 2.4209278 * 2.7905847 * 4.4699722 + 7 CARB 2.3932238 * 1.3826440 * 2.7719709 * 2.3964176 * 3.6818358 + 8 OXYG 2.7733696 * 4.7910156 4.1544850 4.9899367 5.5320856 + 9 OXYG 4.4776805 3.6060170 5.0353311 4.6675699 2.4122647 * + 10 OXYG 3.6446040 4.2681669 4.8164465 5.0638990 3.3924466 + 11 CARB 2.4364462 * 3.8055224 3.7292725 4.2628963 4.4191970 + 12 CARB 4.5109681 3.3621831 5.0820665 4.6099814 1.4874882 * + 13 OXYG 3.6891646 2.3559531 * 4.1585514 3.6352548 2.3518534 * + 14 HYDR 4.3573021 5.2174538 5.6128113 5.9669329 3.8785710 + 15 HYDR 1.0706031 * 3.8328500 2.1367962 * 3.3694291 6.5471613 + 16 HYDR 3.8327044 1.0705581 * 3.3809662 2.1464454 * 4.4467621 + 17 HYDR 2.1301191 * 3.3748239 1.0715747 * 2.1405871 * 7.5008586 + 18 HYDR 3.3669173 2.1290505 * 2.1394928 * 1.0723534 * 6.6784564 + 19 HYDR 5.8588530 4.9519080 6.6159228 6.2292389 1.0810385 * + 20 HYDR 6.5450739 5.3957943 7.1898371 6.6902697 1.0778770 * + 21 HYDR 6.2860918 4.6055928 6.7119230 5.9846866 1.0822004 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962073 * 2.3932238 * 2.7733696 * 4.4776805 3.6446040 + 2 CARB 2.4147017 * 1.3826440 * 4.7910156 3.6060170 4.2681669 + 3 CARB 2.4209278 * 2.7719709 * 4.1544850 5.0353311 4.8164465 + 4 CARB 2.7905847 * 2.3964176 * 4.9899367 4.6675699 5.0638990 + 5 CARB 4.4699722 3.6818358 5.5320856 2.4122647 * 3.3924466 + 6 CARB 0.0000000 1.3933931 * 2.3763759 * 3.3561626 2.3991877 * + 7 CARB 1.3933931 * 0.0000000 3.6580865 2.7847528 * 2.8870798 * + 8 OXYG 2.3763759 * 3.6580865 0.0000000 4.5928424 2.2253141 * + 9 OXYG 3.3561626 2.7847528 * 4.5928424 0.0000000 3.0963933 + 10 OXYG 2.3991877 * 2.8870798 * 2.2253141 * 3.0963933 0.0000000 + 11 CARB 1.4759478 * 2.5546910 * 1.2160728 * 3.5587747 1.3498515 * + 12 CARB 3.2233476 2.4276759 * 4.5840716 1.2050312 * 2.7459514 * + 13 OXYG 2.4414260 * 1.3895470 * 4.2218702 2.2565539 * 2.6682545 * + 14 HYDR 3.2333429 3.8382069 2.3294278 * 3.7436517 0.9546226 * + 15 HYDR 2.1204897 * 3.3553118 2.4037981 * 5.1732749 3.9141357 + 16 HYDR 3.3720803 2.1144840 * 5.7305231 3.7732612 4.9026473 + 17 HYDR 3.3885502 3.8435370 4.7792370 6.0227400 5.7477110 + 18 HYDR 3.8629141 3.3653617 6.0382063 5.4706401 6.1163642 + 19 HYDR 4.4671621 3.8937868 5.1968361 3.1021787 2.9840468 * + 20 HYDR 5.2081422 4.5110769 6.0646197 2.5758133 * 3.9449063 + 21 HYDR 4.9896476 3.9724286 6.3311267 3.0952652 4.2462565 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4364462 * 4.5109681 3.6891646 4.3573021 1.0706031 * + 2 CARB 3.8055224 3.3621831 2.3559531 * 5.2174538 3.8328500 + 3 CARB 3.7292725 5.0820665 4.1585514 5.6128113 2.1367962 * + 4 CARB 4.2628963 4.6099814 3.6352548 5.9669329 3.3694291 + 5 CARB 4.4191970 1.4874882 * 2.3518534 * 3.8785710 6.5471613 + 6 CARB 1.4759478 * 3.2233476 2.4414260 * 3.2333429 2.1204897 * + 7 CARB 2.5546910 * 2.4276759 * 1.3895470 * 3.8382069 3.3553118 + 8 OXYG 1.2160728 * 4.5840716 4.2218702 2.3294278 * 2.4037981 * + 9 OXYG 3.5587747 1.2050312 * 2.2565539 * 3.7436517 5.1732749 + 10 OXYG 1.3498515 * 2.7459514 * 2.6682545 * 0.9546226 * 3.9141357 + 11 CARB 0.0000000 3.4240023 3.0072456 1.9261291 * 2.5737944 * + 12 CARB 3.4240023 0.0000000 1.3696409 * 3.4696639 5.2746712 + 13 OXYG 3.0072456 1.3696409 * 0.0000000 3.5661631 4.5536244 + 14 HYDR 1.9261291 * 3.4696639 3.5661631 0.0000000 4.4398675 + 15 HYDR 2.5737944 * 5.2746712 4.5536244 4.4398675 0.0000000 + 16 HYDR 4.6651573 3.4261864 2.5303408 * 5.8548795 4.9030016 + 17 HYDR 4.5665611 6.1359683 5.2298938 6.4861835 2.4649356 * + 18 HYDR 5.3350396 5.4329434 4.4837415 7.0282218 4.2621356 + 19 HYDR 4.1627473 2.1075404 * 2.6011762 * 3.3240921 6.4821229 + 20 HYDR 5.0319008 2.1109020 * 3.2751527 4.2713191 7.2142059 + 21 HYDR 5.1665367 2.1168532 * 2.6100810 * 4.8082636 7.1086320 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327044 2.1301191 * 3.3669173 5.8588530 6.5450739 + 2 CARB 1.0705581 * 3.3748239 2.1290505 * 4.9519080 5.3957943 + 3 CARB 3.3809662 1.0715747 * 2.1394928 * 6.6159228 7.1898371 + 4 CARB 2.1464454 * 2.1405871 * 1.0723534 * 6.2292389 6.6902697 + 5 CARB 4.4467621 7.5008586 6.6784564 1.0810385 * 1.0778770 * + 6 CARB 3.3720803 3.3885502 3.8629141 4.4671621 5.2081422 + 7 CARB 2.1144840 * 3.8435370 3.3653617 3.8937868 4.5110769 + 8 OXYG 5.7305231 4.7792370 6.0382063 5.1968361 6.0646197 + 9 OXYG 3.7732612 6.0227400 5.4706401 3.1021787 2.5758133 * + 10 OXYG 4.9026473 5.7477110 6.1163642 2.9840468 * 3.9449063 + 11 CARB 4.6651573 4.5665611 5.3350396 4.1627473 5.0319008 + 12 CARB 3.4261864 6.1359683 5.4329434 2.1075404 * 2.1109020 * + 13 OXYG 2.5303408 * 5.2298938 4.4837415 2.6011762 * 3.2751527 + 14 HYDR 5.8548795 6.4861835 7.0282218 3.3240921 4.2713191 + 15 HYDR 4.9030016 2.4649356 * 4.2621356 6.4821229 7.2142059 + 16 HYDR 0.0000000 4.2733395 2.4727393 * 4.9554601 5.2572078 + 17 HYDR 4.2733395 0.0000000 2.4716387 * 7.6771671 8.2416745 + 18 HYDR 2.4727393 * 2.4716387 * 0.0000000 7.0796124 7.4564638 + 19 HYDR 4.9554601 7.6771671 7.0796124 0.0000000 1.7714259 * + 20 HYDR 5.2572078 8.2416745 7.4564638 1.7714259 * 0.0000000 + 21 HYDR 4.2424217 7.7776102 6.6386182 1.7479213 * 1.7677789 * + + 21 HYDR + + 1 CARB 6.2860918 + 2 CARB 4.6055928 + 3 CARB 6.7119230 + 4 CARB 5.9846866 + 5 CARB 1.0822004 * + 6 CARB 4.9896476 + 7 CARB 3.9724286 + 8 OXYG 6.3311267 + 9 OXYG 3.0952652 + 10 OXYG 4.2462565 + 11 CARB 5.1665367 + 12 CARB 2.1168532 * + 13 OXYG 2.6100810 * + 14 HYDR 4.8082636 + 15 HYDR 7.1086320 + 16 HYDR 4.2424217 + 17 HYDR 7.7776102 + 18 HYDR 6.6386182 + 19 HYDR 1.7479213 * + 20 HYDR 1.7677789 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 237.4 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.6 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 237.5 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.6 SECONDS, CPU UTILIZATION IS 99.94% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756705042 -644.6756705042 0.001382153 0.000326864 0.000000000 0.000000000 26073214 590624 + 2 1 0 -644.6756828694 -0.0000123652 0.000328413 0.000085439 0.000000000 0.000000000 22872169 761978 + 3 2 0 -644.6756844099 -0.0000015405 0.000100109 0.000021436 0.000000000 0.000000000 21678608 793073 + 4 3 0 -644.6756844561 -0.0000000461 0.000040759 0.000018988 0.000000000 0.000000000 19875762 837303 + 5 4 0 -644.6756844731 -0.0000000170 0.000015454 0.000005094 0.000000000 0.000000000 19109056 856225 + 6 5 0 -644.6756844748 -0.0000000017 0.000010598 0.000002393 0.000000000 0.000000000 17751620 888216 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.6 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756844748 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.68 TOTAL CPU TIME = 247.1 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 247.3 SECONDS, CPU UTILIZATION IS 99.95% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 247.3 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 247.5 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.38 TOTAL CPU TIME = 250.7 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 250.9 SECONDS, CPU UTILIZATION IS 99.94% + + NSERCH= 13 ENERGY= -644.6756845 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002605 0.0002348 0.0001712 + 2 CARBON 6.0 0.0002789 0.0001333 0.0000157 + 3 CARBON 6.0 -0.0001067 -0.0000648 0.0001000 + 4 CARBON 6.0 -0.0000670 -0.0000623 -0.0000701 + 5 CARBON 6.0 0.0000551 0.0000013 0.0000430 + 6 CARBON 6.0 0.0000715 -0.0000062 -0.0004813 + 7 CARBON 6.0 -0.0000899 -0.0001667 0.0002894 + 8 OXYGEN 8.0 0.0002365 -0.0002477 0.0000485 + 9 OXYGEN 8.0 -0.0000982 0.0002464 -0.0002224 + 10 OXYGEN 8.0 -0.0001157 -0.0000616 -0.0001301 + 11 CARBON 6.0 -0.0002171 0.0001718 0.0002227 + 12 CARBON 6.0 0.0001606 -0.0003018 0.0000466 + 13 OXYGEN 8.0 -0.0000518 0.0000517 -0.0000438 + 14 HYDROGEN 1.0 0.0000283 0.0001547 0.0000747 + 15 HYDROGEN 1.0 -0.0001345 -0.0001066 -0.0000679 + 16 HYDROGEN 1.0 -0.0001048 -0.0000250 0.0000658 + 17 HYDROGEN 1.0 0.0000157 -0.0000133 -0.0001147 + 18 HYDROGEN 1.0 -0.0000308 0.0000347 0.0000639 + 19 HYDROGEN 1.0 -0.0000320 0.0000158 -0.0000572 + 20 HYDROGEN 1.0 0.0000057 -0.0000424 0.0000024 + 21 HYDROGEN 1.0 -0.0000645 0.0000539 0.0000435 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6867830 -0.0001324 + 2 SYM.CRD. 0.6763819 0.0000884 + 3 SYM.CRD. 0.2350708 0.0000356 + 4 SYM.CRD. -0.8171275 0.0001026 + 5 SYM.CRD. 1.7415575 0.0001347 + 6 SYM.CRD. -1.8645494 -0.0001633 + 7 SYM.CRD. 2.3885112 -0.0003538 + 8 SYM.CRD. -0.1058344 -0.0000210 + 9 SYM.CRD. 1.4329902 0.0001493 + 10 SYM.CRD. 0.8838121 -0.0001246 + 11 SYM.CRD. 0.2821293 -0.0000270 + 12 SYM.CRD. 0.2016932 0.0001698 + 13 SYM.CRD. -2.5213776 -0.0000646 + 14 SYM.CRD. 0.3176167 -0.0000656 + 15 SYM.CRD. 1.4326847 -0.0000846 + 16 SYM.CRD. 1.7727355 0.0000403 + 17 SYM.CRD. 1.4534935 0.0001044 + 18 SYM.CRD. -1.3150028 0.0000474 + 19 SYM.CRD. -0.1336036 -0.0001071 + 20 SYM.CRD. -1.8047621 0.0001159 + 21 SYM.CRD. -1.2297757 0.0000929 + 22 SYM.CRD. 0.2218246 0.0000550 + 23 SYM.CRD. -2.1866187 0.0000254 + 24 SYM.CRD. 0.3309738 0.0001335 + 25 SYM.CRD. -0.3491271 -0.0000039 + 26 SYM.CRD. -0.3869885 0.0000287 + 27 SYM.CRD. -1.1210834 -0.0000870 + 28 SYM.CRD. 0.1787025 0.0001239 + 29 SYM.CRD. -0.0060935 -0.0002820 + 30 SYM.CRD. -2.7083151 0.0000313 + 31 SYM.CRD. 0.8485019 0.0000978 + 32 SYM.CRD. -0.3503055 -0.0000974 + 33 SYM.CRD. 0.3088902 0.0000028 + 34 SYM.CRD. -0.0014136 -0.0001291 + 35 SYM.CRD. -0.7255096 -0.0000014 + 36 SYM.CRD. 0.4840580 -0.0000810 + 37 SYM.CRD. -0.0270672 -0.0000919 + 38 SYM.CRD. 0.2353507 0.0000797 + 39 SYM.CRD. -0.2874095 -0.0000491 + 40 SYM.CRD. 0.0063486 0.0000910 + 41 SYM.CRD. -0.0072295 0.0001322 + 42 SYM.CRD. 0.0365294 0.0000174 + 43 SYM.CRD. 0.1884917 0.0001179 + 44 SYM.CRD. -0.0529344 0.0001558 + 45 SYM.CRD. 0.0793873 -0.0000534 + 46 SYM.CRD. 0.0921501 -0.0000788 + 47 SYM.CRD. 0.0385030 0.0000371 + 48 SYM.CRD. 0.3704421 -0.0000433 + 49 SYM.CRD. -0.5466763 0.0001121 + 50 SYM.CRD. -0.6839647 0.0000036 + 51 SYM.CRD. -1.4308601 -0.0000455 + 52 SYM.CRD. 0.4591789 -0.0000720 + 53 SYM.CRD. 0.6557975 0.0000251 + 54 SYM.CRD. -0.0728896 -0.0001628 + 55 SYM.CRD. -0.0245017 0.0000009 + 56 SYM.CRD. 0.6506048 -0.0001354 + 57 SYM.CRD. -0.0409336 0.0001275 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004813 RMS GRADIENT = 0.0001431 + + NSERCH: 13 E= -644.6756844748 GRAD. MAX= 0.0004813 R.M.S.= 0.0001431 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000063747 + PREDICTED ENERGY CHANGE WAS -0.0000050668 RATIO= 1.258 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.006530 + RADIUS OF STEP TAKEN= 0.00653 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000349 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0853204637 -0.2037818990 0.2936338792 + CARBON 6.0 0.7838175464 2.0619576910 -0.6028198555 + CARBON 6.0 2.8150381696 0.9320053738 0.0016854617 + CARBON 6.0 2.1593073027 2.0690688765 -0.4496291675 + CARBON 6.0 -3.6164873475 0.9066866800 -0.1187978254 + CARBON 6.0 0.6975466836 -0.2329805754 0.1435348487 + CARBON 6.0 0.0603147570 0.9217592447 -0.3061162732 + OXYGEN 8.0 0.6330632920 -2.4963610118 0.8639194897 + OXYGEN 8.0 -1.9502133979 1.2293411347 1.5958964898 + OXYGEN 8.0 -1.3069121514 -1.5351356504 0.3514654070 + CARBON 6.0 0.0360270426 -1.5073192490 0.4848999336 + CARBON 6.0 -2.2458878003 1.0461439814 0.4420630690 + OXYGEN 8.0 -1.3062144241 0.9757706639 -0.5521888732 + HYDROGEN 1.0 -1.6785889816 -2.3756111579 0.6101418947 + HYDROGEN 1.0 2.5718087425 -1.0918437782 0.6412644793 + HYDROGEN 1.0 0.2568178836 2.9254963588 -0.9530073815 + HYDROGEN 1.0 3.8797559867 0.9312182136 0.1226607286 + HYDROGEN 1.0 2.7140402870 2.9574945714 -0.6796521221 + HYDROGEN 1.0 -3.6968637634 -0.0425004425 -0.6299193685 + HYDROGEN 1.0 -4.3428047110 0.9669327316 0.6752573190 + HYDROGEN 1.0 -3.7988450408 1.6884159049 -0.8446332668 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231295 1.0705941 + 2 STRETCH 1 6 2.6383839 1.3961727 + 3 STRETCH 1 3 2.6101040 1.3812076 + 4 STRETCH 2 7 2.6127072 1.3825852 + 5 STRETCH 2 4 2.6154040 1.3840123 + 6 STRETCH 2 16 2.0230300 1.0705414 + 7 STRETCH 3 4 2.6229650 1.3880134 + 8 STRETCH 3 17 2.0249714 1.0715688 + 9 STRETCH 4 18 2.0264520 1.0723523 + 10 STRETCH 5 20 2.0367793 1.0778173 + 11 STRETCH 5 12 2.8109040 1.4874664 + 12 STRETCH 5 21 2.0450922 1.0822162 + 13 STRETCH 5 19 2.0428819 1.0810466 + 14 STRETCH 6 11 2.7889164 1.4758311 + 15 STRETCH 6 7 2.6332196 1.3934399 + 16 STRETCH 7 13 2.6258835 1.3895578 + 17 STRETCH 8 11 2.2976393 1.2158584 + 18 STRETCH 9 12 2.2773481 1.2051208 + 19 STRETCH 10 14 1.8041255 0.9547022 + 20 STRETCH 10 11 2.5508251 1.3498386 + 21 STRETCH 12 13 2.5886317 1.3698450 + 22 BEND 1 3 17 2.0949424 120.0313563 + 23 BEND 1 3 4 2.0860773 119.5234248 + 24 BEND 1 6 11 2.0249814 116.0228854 + 25 BEND 1 6 7 2.0622618 118.1588947 + 26 BEND 2 7 13 2.0314866 116.3956111 + 27 BEND 2 4 3 2.0958916 120.0857434 + 28 BEND 2 7 6 2.1098877 120.8876623 + 29 BEND 2 4 18 2.0882096 119.6455957 + 30 BEND 3 1 6 2.1171951 121.3063439 + 31 BEND 3 1 15 2.1067651 120.7087486 + 32 BEND 3 4 18 2.0990825 120.2685654 + 33 BEND 4 3 17 2.1021647 120.4451657 + 34 BEND 4 2 16 2.1191755 121.4198142 + 35 BEND 4 2 7 2.0950404 120.0369731 + 36 BEND 5 12 13 1.9321975 110.7067633 + 37 BEND 5 12 9 2.2159674 126.9655821 + 38 BEND 6 11 8 2.1584320 123.6690422 + 39 BEND 6 7 13 2.1401469 122.6213866 + 40 BEND 6 1 15 2.0592227 117.9847714 + 41 BEND 6 11 10 2.0273676 116.1596048 + 42 BEND 7 13 12 2.1508478 123.2344996 + 43 BEND 7 6 11 2.1959411 125.8181565 + 44 BEND 7 2 16 2.0689625 118.5428192 + 45 BEND 8 11 10 2.0973806 120.1710590 + 46 BEND 9 12 13 2.1346321 122.3054098 + 47 BEND 11 10 14 1.9591655 112.2519151 + 48 BEND 12 5 19 1.9061489 109.2142893 + 49 BEND 12 5 21 1.9181728 109.9032076 + 50 BEND 12 5 20 1.9154857 109.7492477 + 51 BEND 19 5 21 1.8803151 107.7341212 + 52 BEND 19 5 20 1.9254875 110.3223064 + 53 BEND 20 5 21 1.9179147 109.8884202 + 54 TORSION 1 6 7 13 3.0839840 176.6992659 + 55 TORSION 1 3 4 18 3.1414042 179.9892019 + 56 TORSION 1 6 7 2 0.0066097 0.3787094 + 57 TORSION 1 3 4 2 0.0017803 0.1020026 + 58 TORSION 1 6 11 10 3.1322679 179.4657315 + 59 TORSION 1 6 11 8 -0.0127716 -0.7317599 + 60 TORSION 2 7 6 11 -3.1366496 -179.7167835 + 61 TORSION 2 4 3 17 -3.1412771 -179.9819221 + 62 TORSION 2 7 13 12 -1.8810030 -107.7735357 + 63 TORSION 3 1 6 7 -0.0045611 -0.2613303 + 64 TORSION 3 4 2 16 -3.1372974 -179.7539007 + 65 TORSION 3 4 2 7 0.0002538 0.0145436 + 66 TORSION 3 1 6 11 3.1385355 179.8248388 + 67 TORSION 4 2 7 13 -3.0857618 -176.8011265 + 68 TORSION 4 3 1 15 3.1396342 179.8877906 + 69 TORSION 4 2 7 6 -0.0045475 -0.2605551 + 70 TORSION 4 3 1 6 0.0004318 0.0247390 + 71 TORSION 5 12 13 7 -3.0086713 -172.3841690 + 72 TORSION 6 11 10 14 -3.1130004 -178.3617841 + 73 TORSION 6 7 13 12 1.3221110 75.7513813 + 74 TORSION 6 7 2 16 3.1331191 179.5145027 + 75 TORSION 6 1 3 17 -3.1397023 -179.8916890 + 76 TORSION 7 6 11 10 -0.0076896 -0.4405797 + 77 TORSION 7 6 11 8 3.1304562 179.3619290 + 78 TORSION 7 2 4 18 -3.1393824 -179.8733604 + 79 TORSION 7 6 1 15 3.1393587 179.8720051 + 80 TORSION 7 13 12 9 0.1609332 9.2207911 + 81 TORSION 8 11 10 14 0.0319105 1.8283344 + 82 TORSION 9 12 5 19 -2.1397730 -122.5999608 + 83 TORSION 9 12 5 21 2.0841816 119.4148119 + 84 TORSION 9 12 5 20 -0.0269201 -1.5424054 + 85 TORSION 11 6 1 15 -0.0007300 -0.0418259 + 86 TORSION 11 6 7 13 -0.0592753 -3.3962270 + 87 TORSION 13 12 5 19 1.0314522 59.0978577 + 88 TORSION 13 12 5 21 -1.0277785 -58.8873696 + 89 TORSION 13 12 5 20 -3.1388802 -179.8445868 + 90 TORSION 13 7 2 16 0.0519049 2.9739313 + 91 TORSION 15 1 3 17 -0.0004998 -0.0286374 + 92 TORSION 16 2 4 18 0.0062517 0.3581953 + 93 TORSION 17 3 4 18 -0.0016532 -0.0947227 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624473 * 1.3812076 * 2.3924391 * 5.8235601 + 2 CARB 2.7624473 * 0.0000000 2.4016819 * 1.3840123 * 4.5751078 + 3 CARB 1.3812076 * 2.4016819 * 0.0000000 1.3880134 * 6.4327038 + 4 CARB 2.3924391 * 1.3840123 * 1.3880134 * 0.0000000 5.9008801 + 5 CARB 5.8235601 4.5751078 6.4327038 5.9008801 0.0000000 + 6 CARB 1.3961727 * 2.4147939 * 2.4209675 * 2.7907023 * 4.4697371 + 7 CARB 2.3931551 * 1.3825852 * 2.7718853 * 2.3963900 * 3.6816014 + 8 OXYG 2.7731202 * 4.7908580 4.1542939 4.9897877 5.5321919 + 9 OXYG 4.4760768 3.6059020 5.0336408 4.6666346 2.4126233 * + 10 OXYG 3.6445973 4.2685936 4.8165969 5.0642591 3.3937857 + 11 CARB 2.4362668 * 3.8055306 3.7291693 4.2628882 4.4195856 + 12 CARB 4.5104003 3.3619596 5.0813317 4.6094722 1.4874664 * + 13 OXYG 3.6890743 2.3559710 * 4.1585352 3.6353350 2.3515870 * + 14 HYDR 4.3570671 5.2179248 5.6127739 5.9672224 3.8807580 + 15 HYDR 1.0705941 * 3.8329000 2.1363959 * 3.3692099 6.5472763 + 16 HYDR 3.8327430 1.0705414 * 3.3808188 2.1462348 * 4.4467956 + 17 HYDR 2.1301305 * 3.3748672 1.0715688 * 2.1405989 * 7.5001712 + 18 HYDR 3.3669338 2.1292368 * 2.1393990 * 1.0723523 * 6.6780200 + 19 HYDR 5.8576972 4.9503518 6.6146393 6.2278382 1.0810466 * + 20 HYDR 6.5449983 5.3958147 7.1895503 6.6901072 1.0778173 * + 21 HYDR 6.2848602 4.6042158 6.7105785 5.9833523 1.0822162 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961727 * 2.3931551 * 2.7731202 * 4.4760768 3.6445973 + 2 CARB 2.4147939 * 1.3825852 * 4.7908580 3.6059020 4.2685936 + 3 CARB 2.4209675 * 2.7718853 * 4.1542939 5.0336408 4.8165969 + 4 CARB 2.7907023 * 2.3963900 * 4.9897877 4.6666346 5.0642591 + 5 CARB 4.4697371 3.6816014 5.5321919 2.4126233 * 3.3937857 + 6 CARB 0.0000000 1.3934399 * 2.3761320 * 3.3553498 2.3993120 * + 7 CARB 1.3934399 * 0.0000000 3.6579462 2.7846872 * 2.8875692 * + 8 OXYG 2.3761320 * 3.6579462 0.0000000 4.5923812 2.2248749 * + 9 OXYG 3.3553498 2.7846872 * 4.5923812 0.0000000 3.0991575 + 10 OXYG 2.3993120 * 2.8875692 * 2.2248749 * 3.0991575 0.0000000 + 11 CARB 1.4758311 * 2.5547444 * 1.2158584 * 3.5593222 1.3498386 * + 12 CARB 3.2232104 2.4277179 * 4.5842844 1.2051208 * 2.7482518 * + 13 OXYG 2.4413459 * 1.3895578 * 4.2215944 2.2568348 * 2.6685655 * + 14 HYDR 3.2333587 3.8387455 2.3286734 * 3.7471553 0.9547022 * + 15 HYDR 2.1209052 * 3.3555520 2.4043664 * 5.1718378 3.9147116 + 16 HYDR 3.3723320 2.1147208 * 5.7305603 3.7742338 4.9034823 + 17 HYDR 3.3885470 3.8434451 4.7789933 6.0206182 5.7477630 + 18 HYDR 3.8630318 3.3654133 6.0380145 5.4699084 6.1167792 + 19 HYDR 4.4660225 3.8924331 5.1962731 3.1020356 2.9837803 * + 20 HYDR 5.2084223 4.5113851 6.0654150 2.5769998 * 3.9473828 + 21 HYDR 4.9885648 3.9712564 6.3303493 3.0958640 4.2463709 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362668 * 4.5104003 3.6890743 4.3570671 1.0705941 * + 2 CARB 3.8055306 3.3619596 2.3559710 * 5.2179248 3.8329000 + 3 CARB 3.7291693 5.0813317 4.1585352 5.6127739 2.1363959 * + 4 CARB 4.2628882 4.6094722 3.6353350 5.9672224 3.3692099 + 5 CARB 4.4195856 1.4874664 * 2.3515870 * 3.8807580 6.5472763 + 6 CARB 1.4758311 * 3.2232104 2.4413459 * 3.2333587 2.1209052 * + 7 CARB 2.5547444 * 2.4277179 * 1.3895578 * 3.8387455 3.3555520 + 8 OXYG 1.2158584 * 4.5842844 4.2215944 2.3286734 * 2.4043664 * + 9 OXYG 3.5593222 1.2051208 * 2.2568348 * 3.7471553 5.1718378 + 10 OXYG 1.3498386 * 2.7482518 * 2.6685655 * 0.9547022 * 3.9147116 + 11 CARB 0.0000000 3.4247839 3.0071416 1.9260126 * 2.5743462 * + 12 CARB 3.4247839 0.0000000 1.3698450 * 3.4725332 5.2745495 + 13 OXYG 3.0071416 1.3698450 * 0.0000000 3.5667122 4.5539460 + 14 HYDR 1.9260126 * 3.4725332 3.5667122 0.0000000 4.4401473 + 15 HYDR 2.5743462 * 5.2745495 4.5539460 4.4401473 0.0000000 + 16 HYDR 4.6654239 3.4266197 2.5308409 * 5.8558498 4.9030508 + 17 HYDR 4.5663918 6.1350418 5.2298849 6.4859816 2.4642353 * + 18 HYDR 5.3350257 5.4325310 4.4839630 7.0285686 4.2617123 + 19 HYDR 4.1620896 2.1070416 * 2.5996389 * 3.3248445 6.4817656 + 20 HYDR 5.0331229 2.1113300 * 3.2752989 4.2749135 7.2146792 + 21 HYDR 5.1659099 2.1165483 * 2.6089451 * 4.8091759 7.1079509 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327430 2.1301305 * 3.3669338 5.8576972 6.5449983 + 2 CARB 1.0705414 * 3.3748672 2.1292368 * 4.9503518 5.3958147 + 3 CARB 3.3808188 1.0715688 * 2.1393990 * 6.6146393 7.1895503 + 4 CARB 2.1462348 * 2.1405989 * 1.0723523 * 6.2278382 6.6901072 + 5 CARB 4.4467956 7.5001712 6.6780200 1.0810466 * 1.0778173 * + 6 CARB 3.3723320 3.3885470 3.8630318 4.4660225 5.2084223 + 7 CARB 2.1147208 * 3.8434451 3.3654133 3.8924331 4.5113851 + 8 OXYG 5.7305603 4.7789933 6.0380145 5.1962731 6.0654150 + 9 OXYG 3.7742338 6.0206182 5.4699084 3.1020356 2.5769998 * + 10 OXYG 4.9034823 5.7477630 6.1167792 2.9837803 * 3.9473828 + 11 CARB 4.6654239 4.5663918 5.3350257 4.1620896 5.0331229 + 12 CARB 3.4266197 6.1350418 5.4325310 2.1070416 * 2.1113300 * + 13 OXYG 2.5308409 * 5.2298849 4.4839630 2.5996389 * 3.2752989 + 14 HYDR 5.8558498 6.4859816 7.0285686 3.3248445 4.2749135 + 15 HYDR 4.9030508 2.4642353 * 4.2617123 6.4817656 7.2146792 + 16 HYDR 0.0000000 4.2731590 2.4725875 * 4.9542900 5.2577320 + 17 HYDR 4.2731590 0.0000000 2.4715167 * 7.6759150 8.2411858 + 18 HYDR 2.4725875 * 2.4715167 * 0.0000000 7.0782861 7.4563515 + 19 HYDR 4.9542900 7.6759150 7.0782861 0.0000000 1.7719146 * + 20 HYDR 5.2577320 8.2411858 7.4563515 1.7719146 * 0.0000000 + 21 HYDR 4.2415227 7.7762407 6.6374283 1.7471616 * 1.7681905 * + + 21 HYDR + + 1 CARB 6.2848602 + 2 CARB 4.6042158 + 3 CARB 6.7105785 + 4 CARB 5.9833523 + 5 CARB 1.0822162 * + 6 CARB 4.9885648 + 7 CARB 3.9712564 + 8 OXYG 6.3303493 + 9 OXYG 3.0958640 + 10 OXYG 4.2463709 + 11 CARB 5.1659099 + 12 CARB 2.1165483 * + 13 OXYG 2.6089451 * + 14 HYDR 4.8091759 + 15 HYDR 7.1079509 + 16 HYDR 4.2415227 + 17 HYDR 7.7762407 + 18 HYDR 6.6374283 + 19 HYDR 1.7471616 * + 20 HYDR 1.7681905 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 250.8 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 250.9 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 250.8 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 250.9 SECONDS, CPU UTILIZATION IS 99.95% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756809207 -644.6756809207 0.000741105 0.000191004 0.000000000 0.000000000 26073117 590623 + 2 1 0 -644.6756861419 -0.0000052213 0.000233689 0.000062662 0.000000000 0.000000000 22317492 776809 + 3 2 0 -644.6756868134 -0.0000006715 0.000062817 0.000017031 0.000000000 0.000000000 21103226 807997 + 4 3 0 -644.6756868332 -0.0000000198 0.000027940 0.000012746 0.000000000 0.000000000 19454537 848122 + 5 4 0 -644.6756868412 -0.0000000080 0.000014452 0.000003500 0.000000000 0.000000000 18440575 871874 + 6 5 0 -644.6756868422 -0.0000000009 0.000007593 0.000001650 0.000000000 0.000000000 17069752 904116 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.4 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756868422 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.44 TOTAL CPU TIME = 260.2 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.4 SECONDS, CPU UTILIZATION IS 99.95% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 260.4 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.5 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 263.8 ( 4.4 MIN) + TOTAL WALL CLOCK TIME= 263.9 SECONDS, CPU UTILIZATION IS 99.95% + + NSERCH= 14 ENERGY= -644.6756868 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001309 0.0001355 0.0001534 + 2 CARBON 6.0 0.0001380 0.0000709 -0.0000159 + 3 CARBON 6.0 -0.0000427 -0.0000787 0.0000976 + 4 CARBON 6.0 -0.0000705 0.0000060 -0.0000685 + 5 CARBON 6.0 -0.0000811 -0.0000383 0.0002478 + 6 CARBON 6.0 -0.0000108 -0.0000418 -0.0003259 + 7 CARBON 6.0 -0.0000127 -0.0001175 0.0002467 + 8 OXYGEN 8.0 -0.0000363 0.0000709 0.0000042 + 9 OXYGEN 8.0 -0.0000285 0.0002330 -0.0000157 + 10 OXYGEN 8.0 -0.0000189 -0.0000651 -0.0000743 + 11 CARBON 6.0 0.0000389 -0.0000543 0.0000505 + 12 CARBON 6.0 0.0000287 -0.0001519 -0.0000430 + 13 OXYGEN 8.0 -0.0000101 -0.0000237 -0.0001180 + 14 HYDROGEN 1.0 0.0000070 0.0000715 0.0000927 + 15 HYDROGEN 1.0 -0.0000464 -0.0000492 -0.0000540 + 16 HYDROGEN 1.0 -0.0000421 -0.0000053 0.0000548 + 17 HYDROGEN 1.0 0.0000104 -0.0000104 -0.0000990 + 18 HYDROGEN 1.0 -0.0000047 0.0000189 0.0000648 + 19 HYDROGEN 1.0 0.0000368 0.0000775 -0.0001609 + 20 HYDROGEN 1.0 0.0000134 -0.0000337 0.0000003 + 21 HYDROGEN 1.0 0.0000007 -0.0000143 -0.0000376 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7040377 -0.0000037 + 2 SYM.CRD. 0.7982468 0.0000772 + 3 SYM.CRD. 0.2445915 0.0001290 + 4 SYM.CRD. -0.7645985 0.0001567 + 5 SYM.CRD. 1.7103713 0.0000035 + 6 SYM.CRD. -1.9534393 -0.0001239 + 7 SYM.CRD. 2.2376737 -0.0002122 + 8 SYM.CRD. -0.0989913 0.0000013 + 9 SYM.CRD. 1.4374286 -0.0000235 + 10 SYM.CRD. 0.8767593 -0.0000187 + 11 SYM.CRD. 0.2537945 0.0000391 + 12 SYM.CRD. 0.5081730 0.0000038 + 13 SYM.CRD. -2.3674747 -0.0000140 + 14 SYM.CRD. 0.3496432 -0.0000231 + 15 SYM.CRD. 1.4519962 -0.0000039 + 16 SYM.CRD. 1.8127034 0.0000257 + 17 SYM.CRD. 1.7425853 0.0000646 + 18 SYM.CRD. -1.3872173 -0.0000482 + 19 SYM.CRD. -0.0981190 -0.0001072 + 20 SYM.CRD. -1.7511637 0.0000463 + 21 SYM.CRD. -1.1695887 -0.0000114 + 22 SYM.CRD. -0.1937366 0.0000943 + 23 SYM.CRD. -1.9516209 -0.0000379 + 24 SYM.CRD. 0.4797152 0.0000092 + 25 SYM.CRD. -0.2822417 -0.0000840 + 26 SYM.CRD. -0.3687236 0.0000166 + 27 SYM.CRD. -0.2205929 0.0000133 + 28 SYM.CRD. 0.1981928 -0.0001426 + 29 SYM.CRD. -0.1210375 -0.0000858 + 30 SYM.CRD. -1.8314834 0.0000805 + 31 SYM.CRD. 1.0045595 0.0000912 + 32 SYM.CRD. -0.2863625 -0.0000051 + 33 SYM.CRD. 0.2478544 -0.0000675 + 34 SYM.CRD. 0.0064264 -0.0000286 + 35 SYM.CRD. -0.7481653 -0.0000287 + 36 SYM.CRD. 0.4785996 -0.0000892 + 37 SYM.CRD. -0.0515215 -0.0000183 + 38 SYM.CRD. 0.2978108 0.0000296 + 39 SYM.CRD. -0.7980175 -0.0000498 + 40 SYM.CRD. -0.1978607 0.0000182 + 41 SYM.CRD. -0.0811057 0.0000110 + 42 SYM.CRD. 0.4107926 -0.0000003 + 43 SYM.CRD. 0.2889635 0.0000970 + 44 SYM.CRD. -0.0202129 0.0000621 + 45 SYM.CRD. 0.2031625 -0.0000874 + 46 SYM.CRD. 0.1683592 0.0000288 + 47 SYM.CRD. 0.0721682 -0.0000172 + 48 SYM.CRD. 1.1537051 -0.0000447 + 49 SYM.CRD. -0.1717622 0.0000647 + 50 SYM.CRD. -0.8145316 0.0000104 + 51 SYM.CRD. -1.7241053 0.0000752 + 52 SYM.CRD. 0.4001687 -0.0000533 + 53 SYM.CRD. 0.8491818 0.0001185 + 54 SYM.CRD. -0.0607614 -0.0000785 + 55 SYM.CRD. -0.6634755 -0.0000142 + 56 SYM.CRD. 0.7549306 -0.0000840 + 57 SYM.CRD. 0.0259848 0.0000902 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0003259 RMS GRADIENT = 0.0000942 + + NSERCH: 14 E= -644.6756868422 GRAD. MAX= 0.0003259 R.M.S.= 0.0000942 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000023674 + PREDICTED ENERGY CHANGE WAS -0.0000017439 RATIO= 1.357 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.005744 + RADIUS OF STEP TAKEN= 0.00574 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000371 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0848040242 -0.2032169194 0.2949716133 + CARBON 6.0 0.7835937162 2.0615480971 -0.6043600120 + CARBON 6.0 2.8146092423 0.9325524118 0.0026069798 + CARBON 6.0 2.1591088345 2.0689897735 -0.4503788320 + CARBON 6.0 -3.6163405018 0.9080912832 -0.1181589188 + CARBON 6.0 0.6972171954 -0.2327870166 0.1441324837 + CARBON 6.0 0.0601326317 0.9217108683 -0.3067299939 + OXYGEN 8.0 0.6330524424 -2.4961230544 0.8646720747 + OXYGEN 8.0 -1.9490291723 1.2282211980 1.5964266504 + OXYGEN 8.0 -1.3068343829 -1.5362142110 0.3496979708 + CARBON 6.0 0.0359618690 -1.5074108483 0.4847368664 + CARBON 6.0 -2.2455815029 1.0464759083 0.4425560341 + OXYGEN 8.0 -1.3064327363 0.9756543376 -0.5523337970 + HYDROGEN 1.0 -1.6780201454 -2.3773392949 0.6072956191 + HYDROGEN 1.0 2.5719439156 -1.0904461751 0.6437788950 + HYDROGEN 1.0 0.2571666462 2.9249127009 -0.9558152269 + HYDROGEN 1.0 3.8791917647 0.9319904091 0.1247461395 + HYDROGEN 1.0 2.7139772876 2.9571401757 -0.6811253968 + HYDROGEN 1.0 -3.6968815726 -0.0409426573 -0.6295279378 + HYDROGEN 1.0 -4.3427431971 0.9685605177 0.6757846947 + HYDROGEN 1.0 -3.7979493276 1.6899517430 -0.8440119518 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231082 1.0705828 + 2 STRETCH 1 6 2.6381983 1.3960745 + 3 STRETCH 1 3 2.6103298 1.3813272 + 4 STRETCH 2 7 2.6124794 1.3824646 + 5 STRETCH 2 4 2.6156207 1.3841270 + 6 STRETCH 2 16 2.0230174 1.0705348 + 7 STRETCH 3 4 2.6228190 1.3879362 + 8 STRETCH 3 17 2.0249666 1.0715663 + 9 STRETCH 4 18 2.0264473 1.0723498 + 10 STRETCH 5 20 2.0367563 1.0778051 + 11 STRETCH 5 12 2.8108884 1.4874582 + 12 STRETCH 5 21 2.0450556 1.0821969 + 13 STRETCH 5 19 2.0428721 1.0810414 + 14 STRETCH 6 11 2.7888257 1.4757831 + 15 STRETCH 6 7 2.6334531 1.3935634 + 16 STRETCH 7 13 2.6257891 1.3895078 + 17 STRETCH 8 11 2.2977232 1.2159029 + 18 STRETCH 9 12 2.2774076 1.2051523 + 19 STRETCH 10 14 1.8042943 0.9547915 + 20 STRETCH 10 11 2.5508969 1.3498766 + 21 STRETCH 12 13 2.5888707 1.3699715 + 22 BEND 1 3 17 2.0947841 120.0222893 + 23 BEND 1 3 4 2.0860932 119.5243360 + 24 BEND 1 6 11 2.0249524 116.0212266 + 25 BEND 1 6 7 2.0621180 118.1506560 + 26 BEND 2 7 13 2.0315348 116.3983716 + 27 BEND 2 4 3 2.0958413 120.0828625 + 28 BEND 2 7 6 2.1100184 120.8951466 + 29 BEND 2 4 18 2.0883178 119.6517969 + 30 BEND 3 1 6 2.1172626 121.3102138 + 31 BEND 3 1 15 2.1059408 120.6615171 + 32 BEND 3 4 18 2.0990246 120.2652497 + 33 BEND 4 3 17 2.1023072 120.4533302 + 34 BEND 4 2 16 2.1186651 121.3905708 + 35 BEND 4 2 7 2.0950175 120.0356620 + 36 BEND 5 12 13 1.9317616 110.6817896 + 37 BEND 5 12 9 2.2164447 126.9929261 + 38 BEND 6 11 8 2.1584342 123.6691722 + 39 BEND 6 7 13 2.1400009 122.6130215 + 40 BEND 6 1 15 2.0599802 118.0281706 + 41 BEND 6 11 10 2.0275775 116.1716310 + 42 BEND 7 13 12 2.1505885 123.2196444 + 43 BEND 7 6 11 2.1961148 125.8281109 + 44 BEND 7 2 16 2.0694962 118.5733954 + 45 BEND 8 11 10 2.0971687 120.1589180 + 46 BEND 9 12 13 2.1346166 122.3045235 + 47 BEND 11 10 14 1.9590037 112.2426431 + 48 BEND 12 5 19 1.9056674 109.1867010 + 49 BEND 12 5 21 1.9180009 109.8933547 + 50 BEND 12 5 20 1.9157867 109.7664905 + 51 BEND 19 5 21 1.8801846 107.7266421 + 52 BEND 19 5 20 1.9256908 110.3339535 + 53 BEND 20 5 21 1.9181797 109.9036007 + 54 TORSION 1 6 7 13 3.0851234 176.7645517 + 55 TORSION 1 3 4 18 -3.1412968 -179.9830460 + 56 TORSION 1 6 7 2 0.0071118 0.4074747 + 57 TORSION 1 3 4 2 0.0022178 0.1270695 + 58 TORSION 1 6 11 10 3.1331163 179.5143398 + 59 TORSION 1 6 11 8 -0.0118329 -0.6779728 + 60 TORSION 2 7 6 11 -3.1350128 -179.6230020 + 61 TORSION 2 4 3 17 -3.1407143 -179.9496748 + 62 TORSION 2 7 13 12 -1.8812078 -107.7852694 + 63 TORSION 3 1 6 7 -0.0045847 -0.2626831 + 64 TORSION 3 4 2 16 -3.1373789 -179.7585677 + 65 TORSION 3 4 2 7 0.0002863 0.0164059 + 66 TORSION 3 1 6 11 3.1374879 179.7648140 + 67 TORSION 4 2 7 13 -3.0868647 -176.8643176 + 68 TORSION 4 3 1 15 3.1395504 179.8829867 + 69 TORSION 4 2 7 6 -0.0050583 -0.2898172 + 70 TORSION 4 3 1 6 -0.0000100 -0.0005753 + 71 TORSION 5 12 13 7 -3.0096228 -172.4386851 + 72 TORSION 6 11 10 14 -3.1139241 -178.4147095 + 73 TORSION 6 7 13 12 1.3212923 75.7044751 + 74 TORSION 6 7 2 16 3.1327168 179.4914517 + 75 TORSION 6 1 3 17 -3.1402691 -179.9241668 + 76 TORSION 7 6 11 10 -0.0079545 -0.4557574 + 77 TORSION 7 6 11 8 3.1302817 179.3519300 + 78 TORSION 7 2 4 18 -3.1393963 -179.8741561 + 79 TORSION 7 6 1 15 3.1389883 179.8507841 + 80 TORSION 7 13 12 9 0.1590240 9.1114058 + 81 TORSION 8 11 10 14 0.0308993 1.7704005 + 82 TORSION 9 12 5 19 -2.1389226 -122.5512372 + 83 TORSION 9 12 5 21 2.0855778 119.4948061 + 84 TORSION 9 12 5 20 -0.0259347 -1.4859511 + 85 TORSION 11 6 1 15 -0.0021244 -0.1217188 + 86 TORSION 11 6 7 13 -0.0570011 -3.2659250 + 87 TORSION 13 12 5 19 1.0313001 59.0891415 + 88 TORSION 13 12 5 21 -1.0273848 -58.8648153 + 89 TORSION 13 12 5 20 -3.1388974 -179.8455725 + 90 TORSION 13 7 2 16 0.0509104 2.9169513 + 91 TORSION 15 1 3 17 -0.0007087 -0.0406048 + 92 TORSION 16 2 4 18 0.0061238 0.3508703 + 93 TORSION 17 3 4 18 -0.0010435 -0.0597903 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624457 * 1.3813272 * 2.3924865 * 5.8231204 + 2 CARB 2.7624457 * 0.0000000 2.4016795 * 1.3841270 * 4.5745246 + 3 CARB 1.3813272 * 2.4016795 * 0.0000000 1.3879362 * 6.4321301 + 4 CARB 2.3924865 * 1.3841270 * 1.3879362 * 0.0000000 5.9003280 + 5 CARB 5.8231204 4.5745246 6.4321301 5.9003280 0.0000000 + 6 CARB 1.3960745 * 2.4148862 * 2.4210317 * 2.7908327 * 4.4695839 + 7 CARB 2.3930737 * 1.3824646 * 2.7718132 * 2.3963691 * 3.6813312 + 8 OXYG 2.7730056 * 4.7909377 4.1542944 4.9898359 5.5328087 + 9 OXYG 4.4737692 3.6062617 5.0318915 4.6661657 2.4129264 * + 10 OXYG 3.6445971 4.2689589 4.8168017 5.0646205 3.3951934 + 11 CARB 2.4361213 * 3.8055950 3.7291757 4.2629609 4.4201184 + 12 CARB 4.5095179 3.3618904 5.0805575 4.6091392 1.4874582 * + 13 OXYG 3.6889227 2.3558613 * 4.1584617 3.6353481 2.3513287 * + 14 HYDR 4.3569714 5.2183688 5.6129093 5.9675855 3.8829659 + 15 HYDR 1.0705828 * 3.8328990 2.1360036 * 3.3689241 6.5474854 + 16 HYDR 3.8327433 1.0705348 * 3.3806191 2.1460322 * 4.4467173 + 17 HYDR 2.1301408 * 3.3749405 1.0715663 * 2.1406124 * 7.4995052 + 18 HYDR 3.3669692 2.1294034 * 2.1392925 * 1.0723498 * 6.6774588 + 19 HYDR 5.8573817 4.9493191 6.6141364 6.2270806 1.0810414 * + 20 HYDR 6.5445736 5.3956207 7.1890304 6.6897884 1.0778051 * + 21 HYDR 6.2839604 4.6028310 6.7094223 5.9820698 1.0821969 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3960745 * 2.3930737 * 2.7730056 * 4.4737692 3.6445971 + 2 CARB 2.4148862 * 1.3824646 * 4.7909377 3.6062617 4.2689589 + 3 CARB 2.4210317 * 2.7718132 * 4.1542944 5.0318915 4.8168017 + 4 CARB 2.7908327 * 2.3963691 * 4.9898359 4.6661657 5.0646205 + 5 CARB 4.4695839 3.6813312 5.5328087 2.4129264 * 3.3951934 + 6 CARB 0.0000000 1.3935634 * 2.3761280 * 3.3535538 2.3994588 * + 7 CARB 1.3935634 * 0.0000000 3.6581428 2.7843644 * 2.8880603 * + 8 OXYG 2.3761280 * 3.6581428 0.0000000 4.5905719 2.2248111 * + 9 OXYG 3.3535538 2.7843644 * 4.5905719 0.0000000 3.0998145 + 10 OXYG 2.3994588 * 2.8880603 * 2.2248111 * 3.0998145 0.0000000 + 11 CARB 1.4757831 * 2.5549239 * 1.2159029 * 3.5580509 1.3498766 * + 12 CARB 3.2226750 2.4276148 * 4.5841818 1.2051523 * 2.7495740 * + 13 OXYG 2.4413129 * 1.3895078 * 4.2216995 2.2569651 * 2.6689221 * + 14 HYDR 3.2334775 3.8393163 2.3283919 * 3.7485854 0.9547915 * + 15 HYDR 2.1212793 * 3.3558068 2.4049993 * 5.1694249 3.9153689 + 16 HYDR 3.3726246 2.1149354 * 5.7308894 3.7762416 4.9042958 + 17 HYDR 3.3885166 3.8433696 4.7787941 6.0184513 5.7478261 + 18 HYDR 3.8631603 3.3654176 6.0380310 5.4699208 6.1171690 + 19 HYDR 4.4658100 3.8917934 5.1970062 3.1017155 2.9844675 * + 20 HYDR 5.2083674 4.5114128 6.0661564 2.5777649 * 3.9493001 + 21 HYDR 4.9879731 3.9703479 6.3306082 3.0963594 4.2472042 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4361213 * 4.5095179 3.6889227 4.3569714 1.0705828 * + 2 CARB 3.8055950 3.3618904 2.3558613 * 5.2183688 3.8328990 + 3 CARB 3.7291757 5.0805575 4.1584617 5.6129093 2.1360036 * + 4 CARB 4.2629609 4.6091392 3.6353481 5.9675855 3.3689241 + 5 CARB 4.4201184 1.4874582 * 2.3513287 * 3.8829659 6.5474854 + 6 CARB 1.4757831 * 3.2226750 2.4413129 * 3.2334775 2.1212793 * + 7 CARB 2.5549239 * 2.4276148 * 1.3895078 * 3.8393163 3.3558068 + 8 OXYG 1.2159029 * 4.5841818 4.2216995 2.3283919 * 2.4049993 * + 9 OXYG 3.5580509 1.2051523 * 2.2569651 * 3.7485854 5.1694249 + 10 OXYG 1.3498766 * 2.7495740 * 2.6689221 * 0.9547915 * 3.9153689 + 11 CARB 0.0000000 3.4248441 3.0071833 1.9260141 * 2.5749483 * + 12 CARB 3.4248441 0.0000000 1.3699715 * 3.4744461 5.2740381 + 13 OXYG 3.0071833 1.3699715 * 0.0000000 3.5672656 4.5542576 + 14 HYDR 1.9260141 * 3.4744461 3.5672656 0.0000000 4.4406778 + 15 HYDR 2.5749483 * 5.2740381 4.5542576 4.4406778 0.0000000 + 16 HYDR 4.6657919 3.4274940 2.5312543 * 5.8568029 4.9030605 + 17 HYDR 4.5662553 6.1340816 5.2298227 6.4859172 2.4634410 * + 18 HYDR 5.3350930 5.4323587 4.4840350 7.0289645 4.2612792 + 19 HYDR 4.1624794 2.1066834 * 2.5987832 * 3.3263017 6.4823561 + 20 HYDR 5.0338843 2.1115287 * 3.2752872 4.2779066 7.2148064 + 21 HYDR 5.1660019 2.1164036 * 2.6082469 * 4.8107432 7.1077193 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327433 2.1301408 * 3.3669692 5.8573817 6.5445736 + 2 CARB 1.0705348 * 3.3749405 2.1294034 * 4.9493191 5.3956207 + 3 CARB 3.3806191 1.0715663 * 2.1392925 * 6.6141364 7.1890304 + 4 CARB 2.1460322 * 2.1406124 * 1.0723498 * 6.2270806 6.6897884 + 5 CARB 4.4467173 7.4995052 6.6774588 1.0810414 * 1.0778051 * + 6 CARB 3.3726246 3.3885166 3.8631603 4.4658100 5.2083674 + 7 CARB 2.1149354 * 3.8433696 3.3654176 3.8917934 4.5114128 + 8 OXYG 5.7308894 4.7787941 6.0380310 5.1970062 6.0661564 + 9 OXYG 3.7762416 6.0184513 5.4699208 3.1017155 2.5777649 * + 10 OXYG 4.9042958 5.7478261 6.1171690 2.9844675 * 3.9493001 + 11 CARB 4.6657919 4.5662553 5.3350930 4.1624794 5.0338843 + 12 CARB 3.4274940 6.1340816 5.4323587 2.1066834 * 2.1115287 * + 13 OXYG 2.5312543 * 5.2298227 4.4840350 2.5987832 * 3.2752872 + 14 HYDR 5.8568029 6.4859172 7.0289645 3.3263017 4.2779066 + 15 HYDR 4.9030605 2.4634410 * 4.2612792 6.4823561 7.2148064 + 16 HYDR 0.0000000 4.2729870 2.4723292 * 4.9535097 5.2581939 + 17 HYDR 4.2729870 0.0000000 2.4715148 * 7.6754424 8.2404609 + 18 HYDR 2.4723292 * 2.4715148 * 0.0000000 7.0774483 7.4560685 + 19 HYDR 4.9535097 7.6754424 7.0774483 0.0000000 1.7720257 * + 20 HYDR 5.2581939 8.2404609 7.4560685 1.7720257 * 0.0000000 + 21 HYDR 4.2404710 7.7750558 6.6360747 1.7470585 * 1.7683290 * + + 21 HYDR + + 1 CARB 6.2839604 + 2 CARB 4.6028310 + 3 CARB 6.7094223 + 4 CARB 5.9820698 + 5 CARB 1.0821969 * + 6 CARB 4.9879731 + 7 CARB 3.9703479 + 8 OXYG 6.3306082 + 9 OXYG 3.0963594 + 10 OXYG 4.2472042 + 11 CARB 5.1660019 + 12 CARB 2.1164036 * + 13 OXYG 2.6082469 * + 14 HYDR 4.8107432 + 15 HYDR 7.1077193 + 16 HYDR 4.2404710 + 17 HYDR 7.7750558 + 18 HYDR 6.6360747 + 19 HYDR 1.7470585 * + 20 HYDR 1.7683290 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 263.9 ( 4.4 MIN) + TOTAL WALL CLOCK TIME= 264.0 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 263.9 ( 4.4 MIN) + TOTAL WALL CLOCK TIME= 264.0 SECONDS, CPU UTILIZATION IS 99.95% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756822984 -644.6756822984 0.000540078 0.000172090 0.000000000 0.000000000 26073283 590599 + 2 1 0 -644.6756877670 -0.0000054685 0.000257199 0.000069650 0.000000000 0.000000000 22175563 781105 + 3 2 0 -644.6756885173 -0.0000007503 0.000050032 0.000016794 0.000000000 0.000000000 21108545 809587 + 4 3 0 -644.6756885405 -0.0000000232 0.000032524 0.000010480 0.000000000 0.000000000 19369377 850470 + 5 4 0 -644.6756885488 -0.0000000084 0.000010703 0.000002911 0.000000000 0.000000000 18790759 864569 + 6 5 0 -644.6756885498 -0.0000000009 0.000008802 0.000001389 0.000000000 0.000000000 17185681 900662 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.4 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756885498 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.45 TOTAL CPU TIME = 273.3 ( 4.6 MIN) + TOTAL WALL CLOCK TIME= 273.4 SECONDS, CPU UTILIZATION IS 99.95% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 273.5 ( 4.6 MIN) + TOTAL WALL CLOCK TIME= 273.6 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.40 TOTAL CPU TIME = 276.9 ( 4.6 MIN) + TOTAL WALL CLOCK TIME= 277.0 SECONDS, CPU UTILIZATION IS 99.95% + + NSERCH= 15 ENERGY= -644.6756885 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000406 0.0000185 0.0001151 + 2 CARBON 6.0 -0.0000362 -0.0000156 -0.0000192 + 3 CARBON 6.0 0.0000157 -0.0000284 0.0000734 + 4 CARBON 6.0 -0.0000344 0.0000333 -0.0000504 + 5 CARBON 6.0 -0.0001273 -0.0000597 0.0002451 + 6 CARBON 6.0 -0.0000328 -0.0000752 -0.0002013 + 7 CARBON 6.0 0.0000230 -0.0000045 0.0001763 + 8 OXYGEN 8.0 -0.0000382 0.0000169 0.0000482 + 9 OXYGEN 8.0 0.0000325 0.0001986 0.0000811 + 10 OXYGEN 8.0 -0.0000154 -0.0000204 -0.0000595 + 11 CARBON 6.0 0.0000959 0.0000222 -0.0000844 + 12 CARBON 6.0 -0.0000574 -0.0000297 -0.0000471 + 13 OXYGEN 8.0 0.0000384 -0.0000890 -0.0001509 + 14 HYDROGEN 1.0 -0.0000252 -0.0000204 0.0001041 + 15 HYDROGEN 1.0 0.0000439 0.0000131 -0.0000392 + 16 HYDROGEN 1.0 0.0000220 0.0000228 0.0000392 + 17 HYDROGEN 1.0 0.0000064 -0.0000155 -0.0000747 + 18 HYDROGEN 1.0 0.0000120 0.0000046 0.0000592 + 19 HYDROGEN 1.0 0.0000736 0.0000913 -0.0001706 + 20 HYDROGEN 1.0 0.0000125 -0.0000352 0.0000000 + 21 HYDROGEN 1.0 0.0000318 -0.0000277 -0.0000443 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7079633 0.0000837 + 2 SYM.CRD. 0.7967431 0.0000357 + 3 SYM.CRD. 0.2173302 0.0001469 + 4 SYM.CRD. -0.7679742 0.0001848 + 5 SYM.CRD. 1.6399566 -0.0001277 + 6 SYM.CRD. -2.1249390 -0.0001383 + 7 SYM.CRD. 1.9795234 -0.0000856 + 8 SYM.CRD. -0.0604392 -0.0000259 + 9 SYM.CRD. 1.4489353 -0.0000060 + 10 SYM.CRD. 0.8850079 0.0000623 + 11 SYM.CRD. 0.2404849 0.0000237 + 12 SYM.CRD. 0.5670238 -0.0000905 + 13 SYM.CRD. -2.3278800 0.0000188 + 14 SYM.CRD. 0.3633246 0.0000184 + 15 SYM.CRD. 1.4727599 0.0000372 + 16 SYM.CRD. 1.8664212 0.0000038 + 17 SYM.CRD. 2.1641673 0.0000496 + 18 SYM.CRD. -1.6553084 -0.0000503 + 19 SYM.CRD. -0.1525633 -0.0001207 + 20 SYM.CRD. -1.8164490 -0.0000082 + 21 SYM.CRD. -1.1588410 -0.0000664 + 22 SYM.CRD. 0.0842458 0.0001010 + 23 SYM.CRD. -2.0136230 -0.0000574 + 24 SYM.CRD. 0.6154268 0.0000132 + 25 SYM.CRD. -0.2352908 -0.0001026 + 26 SYM.CRD. -0.3623134 0.0000199 + 27 SYM.CRD. 0.6279756 0.0000473 + 28 SYM.CRD. 0.1116190 -0.0001367 + 29 SYM.CRD. -0.4655529 -0.0000532 + 30 SYM.CRD. -2.1019426 0.0000849 + 31 SYM.CRD. 0.1739816 0.0001136 + 32 SYM.CRD. -0.5411508 -0.0000176 + 33 SYM.CRD. 0.3690278 -0.0000292 + 34 SYM.CRD. -0.0347665 0.0000277 + 35 SYM.CRD. -0.6957990 -0.0001137 + 36 SYM.CRD. 0.4853526 0.0000015 + 37 SYM.CRD. -0.0478470 0.0000337 + 38 SYM.CRD. 0.2391966 -0.0000157 + 39 SYM.CRD. -0.2605088 -0.0000434 + 40 SYM.CRD. 0.0233500 -0.0000558 + 41 SYM.CRD. 0.0277733 -0.0000074 + 42 SYM.CRD. -0.1774145 -0.0000092 + 43 SYM.CRD. 0.2509355 -0.0000170 + 44 SYM.CRD. -0.0068697 -0.0000127 + 45 SYM.CRD. 0.2159920 -0.0000483 + 46 SYM.CRD. 0.1349314 0.0000456 + 47 SYM.CRD. 0.0629038 0.0000013 + 48 SYM.CRD. 1.2139719 -0.0000348 + 49 SYM.CRD. -0.0721940 0.0000299 + 50 SYM.CRD. -0.4891238 0.0000205 + 51 SYM.CRD. -0.9786434 0.0001017 + 52 SYM.CRD. 0.4099727 -0.0000049 + 53 SYM.CRD. 0.6512962 0.0001125 + 54 SYM.CRD. -0.1514115 -0.0000113 + 55 SYM.CRD. -0.1387029 -0.0000237 + 56 SYM.CRD. 0.4761093 -0.0000526 + 57 SYM.CRD. 0.1322179 0.0000613 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002450 RMS GRADIENT = 0.0000770 + + NSERCH: 15 E= -644.6756885498 GRAD. MAX= 0.0002450 R.M.S.= 0.0000770 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000017076 + PREDICTED ENERGY CHANGE WAS -0.0000011277 RATIO= 1.514 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.009414 + RADIUS OF STEP TAKEN= 0.00941 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000942 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0840626784 -0.2022986064 0.2971765591 + CARBON 6.0 0.7836876028 2.0609550146 -0.6070834993 + CARBON 6.0 2.8142181026 0.9331847166 0.0037753090 + CARBON 6.0 2.1592481848 2.0686340289 -0.4520789039 + CARBON 6.0 -3.6161322104 0.9100149743 -0.1174150003 + CARBON 6.0 0.6967553272 -0.2321288945 0.1453397026 + CARBON 6.0 0.0600065948 0.9219241230 -0.3076531422 + OXYGEN 8.0 0.6326085299 -2.4953696402 0.8656906189 + OXYGEN 8.0 -1.9475938526 1.2244641098 1.5973415710 + OXYGEN 8.0 -1.3068686783 -1.5367540479 0.3474413462 + CARBON 6.0 0.0356074045 -1.5069821792 0.4849922813 + CARBON 6.0 -2.2451111923 1.0461500953 0.4431869421 + OXYGEN 8.0 -1.3066040401 0.9761595328 -0.5524975735 + HYDROGEN 1.0 -1.6776197629 -2.3786128877 0.6030757138 + HYDROGEN 1.0 2.5716003682 -1.0885018101 0.6480220742 + HYDROGEN 1.0 0.2580470709 2.9239122158 -0.9606947592 + HYDROGEN 1.0 3.8785990081 0.9327855613 0.1276431290 + HYDROGEN 1.0 2.7143560129 2.9562326127 -0.6843731374 + HYDROGEN 1.0 -3.6975098544 -0.0385287914 -0.6295485939 + HYDROGEN 1.0 -4.3423757597 0.9701853498 0.6767124798 + HYDROGEN 1.0 -3.7970352168 1.6929049293 -0.8422718712 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231030 1.0705801 + 2 STRETCH 1 6 2.6378882 1.3959104 + 3 STRETCH 1 3 2.6106505 1.3814969 + 4 STRETCH 2 7 2.6121756 1.3823039 + 5 STRETCH 2 4 2.6159244 1.3842877 + 6 STRETCH 2 16 2.0230080 1.0705298 + 7 STRETCH 3 4 2.6225923 1.3878162 + 8 STRETCH 3 17 2.0249630 1.0715643 + 9 STRETCH 4 18 2.0264495 1.0723509 + 10 STRETCH 5 20 2.0367780 1.0778166 + 11 STRETCH 5 12 2.8108719 1.4874495 + 12 STRETCH 5 21 2.0449770 1.0821553 + 13 STRETCH 5 19 2.0428615 1.0810358 + 14 STRETCH 6 11 2.7886948 1.4757138 + 15 STRETCH 6 7 2.6337722 1.3937323 + 16 STRETCH 7 13 2.6256414 1.3894297 + 17 STRETCH 8 11 2.2975923 1.2158336 + 18 STRETCH 9 12 2.2774024 1.2051495 + 19 STRETCH 10 14 1.8042001 0.9547416 + 20 STRETCH 10 11 2.5508142 1.3498328 + 21 STRETCH 12 13 2.5890501 1.3700664 + 22 BEND 1 3 17 2.0945401 120.0083085 + 23 BEND 1 3 4 2.0860858 119.5239100 + 24 BEND 1 6 11 2.0249297 116.0199275 + 25 BEND 1 6 7 2.0620240 118.1452744 + 26 BEND 2 7 13 2.0315213 116.3975986 + 27 BEND 2 4 3 2.0957918 120.0800225 + 28 BEND 2 7 6 2.1100849 120.8989599 + 29 BEND 2 4 18 2.0883170 119.6517514 + 30 BEND 3 1 6 2.1173321 121.3141931 + 31 BEND 3 1 15 2.1051463 120.6159963 + 32 BEND 3 4 18 2.0990751 120.2681426 + 33 BEND 4 3 17 2.1025589 120.4677498 + 34 BEND 4 2 16 2.1181499 121.3610485 + 35 BEND 4 2 7 2.0950273 120.0362240 + 36 BEND 5 12 13 1.9313736 110.6595564 + 37 BEND 5 12 9 2.2168375 127.0154351 + 38 BEND 6 11 8 2.1583921 123.6667576 + 39 BEND 6 7 13 2.1399974 122.6128195 + 40 BEND 6 1 15 2.0607060 118.0697578 + 41 BEND 6 11 10 2.0277064 116.1790182 + 42 BEND 7 13 12 2.1503930 123.2084406 + 43 BEND 7 6 11 2.1962308 125.8347530 + 44 BEND 7 2 16 2.0700019 118.6023710 + 45 BEND 8 11 10 2.0970799 120.1538284 + 46 BEND 9 12 13 2.1346410 122.3059213 + 47 BEND 11 10 14 1.9588346 112.2329581 + 48 BEND 12 5 19 1.9052349 109.1619212 + 49 BEND 12 5 21 1.9180553 109.8964713 + 50 BEND 12 5 20 1.9158747 109.7715371 + 51 BEND 19 5 21 1.8806060 107.7507865 + 52 BEND 19 5 20 1.9254996 110.3229999 + 53 BEND 20 5 21 1.9182405 109.9070825 + 54 TORSION 1 6 7 13 3.0868378 176.8627761 + 55 TORSION 1 3 4 18 -3.1404636 -179.9353096 + 56 TORSION 1 6 7 2 0.0078547 0.4500393 + 57 TORSION 1 3 4 2 0.0029706 0.1702002 + 58 TORSION 1 6 11 10 3.1345085 179.5941076 + 59 TORSION 1 6 11 8 -0.0110837 -0.6350489 + 60 TORSION 2 7 6 11 -3.1323327 -179.4694417 + 61 TORSION 2 4 3 17 -3.1397540 -179.8946535 + 62 TORSION 2 7 13 12 -1.8833609 -107.9086316 + 63 TORSION 3 1 6 7 -0.0046048 -0.2638371 + 64 TORSION 3 4 2 16 -3.1375045 -179.7657678 + 65 TORSION 3 4 2 7 0.0002434 0.0139454 + 66 TORSION 3 1 6 11 3.1357200 179.6635227 + 67 TORSION 4 2 7 13 -3.0884956 -176.9577635 + 68 TORSION 4 3 1 15 3.1393745 179.8729095 + 69 TORSION 4 2 7 6 -0.0057756 -0.3309183 + 70 TORSION 4 3 1 6 -0.0007317 -0.0419208 + 71 TORSION 5 12 13 7 -3.0108634 -172.5097662 + 72 TORSION 6 11 10 14 -3.1157565 -178.5197001 + 73 TORSION 6 7 13 12 1.3182060 75.5276393 + 74 TORSION 6 7 2 16 3.1320777 179.4548314 + 75 TORSION 6 1 3 17 -3.1411977 -179.9773696 + 76 TORSION 7 6 11 10 -0.0084631 -0.4848984 + 77 TORSION 7 6 11 8 3.1291300 179.2859451 + 78 TORSION 7 2 4 18 -3.1395192 -179.8811971 + 79 TORSION 7 6 1 15 3.1384376 179.8192307 + 80 TORSION 7 13 12 9 0.1566646 8.9762194 + 81 TORSION 8 11 10 14 0.0296858 1.7008687 + 82 TORSION 9 12 5 19 -2.1368467 -122.4322977 + 83 TORSION 9 12 5 21 2.0873672 119.5973324 + 84 TORSION 9 12 5 20 -0.0243115 -1.3929438 + 85 TORSION 11 6 1 15 -0.0044228 -0.2534095 + 86 TORSION 11 6 7 13 -0.0533496 -3.0567048 + 87 TORSION 13 12 5 19 1.0321996 59.1406813 + 88 TORSION 13 12 5 21 -1.0267718 -58.8296887 + 89 TORSION 13 12 5 20 -3.1384504 -179.8199649 + 90 TORSION 13 7 2 16 0.0493577 2.8279861 + 91 TORSION 15 1 3 17 -0.0010915 -0.0625392 + 92 TORSION 16 2 4 18 0.0059182 0.3390897 + 93 TORSION 17 3 4 18 -0.0000028 -0.0001633 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624226 * 1.3814969 * 2.3925241 * 5.8224865 + 2 CARB 2.7624226 * 0.0000000 2.4016803 * 1.3842877 * 4.5741505 + 3 CARB 1.3814969 * 2.4016803 * 0.0000000 1.3878162 * 6.4315340 + 4 CARB 2.3925241 * 1.3842877 * 1.3878162 * 0.0000000 5.8999506 + 5 CARB 5.8224865 4.5741505 6.4315340 5.8999506 0.0000000 + 6 CARB 1.3959104 * 2.4149393 * 2.4210834 * 2.7909325 * 4.4692876 + 7 CARB 2.3930104 * 1.3823039 * 2.7717856 * 2.3963759 * 3.6810771 + 8 OXYG 2.7727427 * 4.7908228 4.1541911 4.9897169 5.5330768 + 9 OXYG 4.4699368 3.6081997 5.0298261 4.6667868 2.4131491 * + 10 OXYG 3.6444085 4.2690811 4.8168517 5.0647825 3.3963905 + 11 CARB 2.4359070 * 3.8055787 3.7291637 4.2629783 4.4204041 + 12 CARB 4.5079585 3.3625168 5.0796315 4.6092685 1.4874495 * + 13 OXYG 3.6888115 2.3556485 * 4.1584206 3.6353426 2.3510832 * + 14 HYDR 4.3566240 5.2184559 5.6128221 5.9676555 3.8848437 + 15 HYDR 1.0705801 * 3.8328841 2.1356811 * 3.3686441 6.5473657 + 16 HYDR 3.8327232 1.0705298 * 3.3804155 2.1458696 * 4.4470404 + 17 HYDR 2.1301451 * 3.3750654 1.0715643 * 2.1406533 * 7.4987711 + 18 HYDR 3.3670505 2.1295484 * 2.1392156 * 1.0723509 * 6.6770899 + 19 HYDR 5.8576634 4.9486834 6.6142216 6.2268166 1.0810358 * + 20 HYDR 6.5435371 5.3957795 7.1882577 6.6896841 1.0778166 * + 21 HYDR 6.2831084 4.6014993 6.7083263 5.9808641 1.0821553 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959104 * 2.3930104 * 2.7727427 * 4.4699368 3.6444085 + 2 CARB 2.4149393 * 1.3823039 * 4.7908228 3.6081997 4.2690811 + 3 CARB 2.4210834 * 2.7717856 * 4.1541911 5.0298261 4.8168517 + 4 CARB 2.7909325 * 2.3963759 * 4.9897169 4.6667868 5.0647825 + 5 CARB 4.4692876 3.6810771 5.5330768 2.4131491 * 3.3963905 + 6 CARB 0.0000000 1.3937323 * 2.3759796 * 3.3500082 2.3994585 * + 7 CARB 1.3937323 * 0.0000000 3.6582107 2.7840609 * 2.8883551 * + 8 OXYG 2.3759796 * 3.6582107 0.0000000 4.5858391 2.2246568 * + 9 OXYG 3.3500082 2.7840609 * 4.5858391 0.0000000 3.0979195 + 10 OXYG 2.3994585 * 2.8883551 * 2.2246568 * 3.0979195 0.0000000 + 11 CARB 1.4757138 * 2.5550867 * 1.2158336 * 3.5540409 1.3498328 * + 12 CARB 3.2213799 2.4275010 * 4.5828094 1.2051495 * 2.7497018 * + 13 OXYG 2.4413903 * 1.3894297 * 4.2217672 2.2570626 * 2.6691993 * + 14 HYDR 3.2333532 3.8395725 2.3280364 * 3.7474811 0.9547416 * + 15 HYDR 2.1215815 * 3.3560737 2.4054825 * 5.1647009 3.9158398 + 16 HYDR 3.3728879 2.1150980 * 5.7310205 3.7810747 4.9048675 + 17 HYDR 3.3884315 3.8433382 4.7784324 6.0157803 5.7476963 + 18 HYDR 3.8632609 3.3653974 6.0379084 5.4716561 6.1173375 + 19 HYDR 4.4662623 3.8916598 5.1982432 3.1010316 2.9856915 * + 20 HYDR 5.2077595 4.5113496 6.0659915 2.5782157 * 3.9506288 + 21 HYDR 4.9875129 3.9695088 6.3309181 3.0970282 4.2481813 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4359070 * 4.5079585 3.6888115 4.3566240 1.0705801 * + 2 CARB 3.8055787 3.3625168 2.3556485 * 5.2184559 3.8328841 + 3 CARB 3.7291637 5.0796315 4.1584206 5.6128221 2.1356811 * + 4 CARB 4.2629783 4.6092685 3.6353426 5.9676555 3.3686441 + 5 CARB 4.4204041 1.4874495 * 2.3510832 * 3.8848437 6.5473657 + 6 CARB 1.4757138 * 3.2213799 2.4413903 * 3.2333532 2.1215815 * + 7 CARB 2.5550867 * 2.4275010 * 1.3894297 * 3.8395725 3.3560737 + 8 OXYG 1.2158336 * 4.5828094 4.2217672 2.3280364 * 2.4054825 * + 9 OXYG 3.5540409 1.2051495 * 2.2570626 * 3.7474811 5.1647009 + 10 OXYG 1.3498328 * 2.7497018 * 2.6691993 * 0.9547416 * 3.9158398 + 11 CARB 0.0000000 3.4237274 3.0073093 1.9258326 * 2.5754543 * + 12 CARB 3.4237274 0.0000000 1.3700664 * 3.4751421 5.2725142 + 13 OXYG 3.0073093 1.3700664 * 0.0000000 3.5675622 4.5546178 + 14 HYDR 1.9258326 * 3.4751421 3.5675622 0.0000000 4.4409772 + 15 HYDR 2.5754543 * 5.2725142 4.5546178 4.4409772 0.0000000 + 16 HYDR 4.6660814 3.4296757 2.5315012 * 5.8573848 4.9030567 + 17 HYDR 4.5660431 6.1328824 5.2297995 6.4855966 2.4626495 * + 18 HYDR 5.3351097 5.4328742 4.4839938 7.0290506 4.2609310 + 19 HYDR 4.1634987 2.1063598 * 2.5984534 * 3.3279592 6.4835463 + 20 HYDR 5.0338705 2.1115926 * 3.2751951 4.2802800 7.2140198 + 21 HYDR 5.1662421 2.1164036 * 2.6076696 * 4.8122977 7.1075114 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327232 2.1301451 * 3.3670505 5.8576634 6.5435371 + 2 CARB 1.0705298 * 3.3750654 2.1295484 * 4.9486834 5.3957795 + 3 CARB 3.3804155 1.0715643 * 2.1392156 * 6.6142216 7.1882577 + 4 CARB 2.1458696 * 2.1406533 * 1.0723509 * 6.2268166 6.6896841 + 5 CARB 4.4470404 7.4987711 6.6770899 1.0810358 * 1.0778166 * + 6 CARB 3.3728879 3.3884315 3.8632609 4.4662623 5.2077595 + 7 CARB 2.1150980 * 3.8433382 3.3653974 3.8916598 4.5113496 + 8 OXYG 5.7310205 4.7784324 6.0379084 5.1982432 6.0659915 + 9 OXYG 3.7810747 6.0157803 5.4716561 3.1010316 2.5782157 * + 10 OXYG 4.9048675 5.7476963 6.1173375 2.9856915 * 3.9506288 + 11 CARB 4.6660814 4.5660431 5.3351097 4.1634987 5.0338705 + 12 CARB 3.4296757 6.1328824 5.4328742 2.1063598 * 2.1115926 * + 13 OXYG 2.5315012 * 5.2297995 4.4839938 2.5984534 * 3.2751951 + 14 HYDR 5.8573848 6.4855966 7.0290506 3.3279592 4.2802800 + 15 HYDR 4.9030567 2.4626495 * 4.2609310 6.4835463 7.2140198 + 16 HYDR 0.0000000 4.2728750 2.4720137 * 4.9529935 5.2594716 + 17 HYDR 4.2728750 0.0000000 2.4716736 * 7.6755597 8.2393751 + 18 HYDR 2.4720137 * 2.4716736 * 0.0000000 7.0769786 7.4561653 + 19 HYDR 4.9529935 7.6755597 7.0769786 0.0000000 1.7719126 * + 20 HYDR 5.2594716 8.2393751 7.4561653 1.7719126 * 0.0000000 + 21 HYDR 4.2394687 7.7739229 6.6346925 1.7472891 * 1.7683420 * + + 21 HYDR + + 1 CARB 6.2831084 + 2 CARB 4.6014993 + 3 CARB 6.7083263 + 4 CARB 5.9808641 + 5 CARB 1.0821553 * + 6 CARB 4.9875129 + 7 CARB 3.9695088 + 8 OXYG 6.3309181 + 9 OXYG 3.0970282 + 10 OXYG 4.2481813 + 11 CARB 5.1662421 + 12 CARB 2.1164036 * + 13 OXYG 2.6076696 * + 14 HYDR 4.8122977 + 15 HYDR 7.1075114 + 16 HYDR 4.2394687 + 17 HYDR 7.7739229 + 18 HYDR 6.6346925 + 19 HYDR 1.7472891 * + 20 HYDR 1.7683420 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 276.9 ( 4.6 MIN) + TOTAL WALL CLOCK TIME= 277.1 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 277.0 ( 4.6 MIN) + TOTAL WALL CLOCK TIME= 277.1 SECONDS, CPU UTILIZATION IS 99.95% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756719126 -644.6756719126 0.001257623 0.000443923 0.000000000 0.000000000 26074884 590537 + 2 1 0 -644.6756883734 -0.0000164608 0.000640402 0.000162217 0.000000000 0.000000000 22632517 769273 + 3 2 0 -644.6756906863 -0.0000023129 0.000067073 0.000032932 0.000000000 0.000000000 21705902 794134 + 4 3 0 -644.6756907546 -0.0000000683 0.000060741 0.000012748 0.000000000 0.000000000 19860009 839225 + 5 4 0 -644.6756907730 -0.0000000184 0.000017968 0.000008742 0.000000000 0.000000000 19523949 847310 + 6 5 0 -644.6756907759 -0.0000000029 0.000008250 0.000001953 0.000000000 0.000000000 17985050 881664 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.6 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756907759 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.71 TOTAL CPU TIME = 286.7 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 286.8 SECONDS, CPU UTILIZATION IS 99.95% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 286.9 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 287.0 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 290.3 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 16 ENERGY= -644.6756908 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002500 -0.0001365 0.0000456 + 2 CARBON 6.0 -0.0002344 -0.0001214 -0.0000115 + 3 CARBON 6.0 0.0000760 0.0000661 0.0000271 + 4 CARBON 6.0 0.0000388 0.0000418 -0.0000122 + 5 CARBON 6.0 -0.0001204 -0.0000712 0.0001446 + 6 CARBON 6.0 -0.0000131 -0.0001225 -0.0000255 + 7 CARBON 6.0 0.0000345 0.0001329 0.0000476 + 8 OXYGEN 8.0 -0.0001144 0.0001230 -0.0000035 + 9 OXYGEN 8.0 0.0000782 0.0001295 0.0001267 + 10 OXYGEN 8.0 -0.0000040 -0.0000600 -0.0000021 + 11 CARBON 6.0 0.0001539 -0.0000509 -0.0001156 + 12 CARBON 6.0 -0.0001237 0.0001061 -0.0000163 + 13 OXYGEN 8.0 0.0000840 -0.0001575 -0.0001405 + 14 HYDROGEN 1.0 0.0000163 0.0000123 0.0000651 + 15 HYDROGEN 1.0 0.0001293 0.0000708 -0.0000095 + 16 HYDROGEN 1.0 0.0000842 0.0000476 0.0000161 + 17 HYDROGEN 1.0 0.0000011 -0.0000268 -0.0000320 + 18 HYDROGEN 1.0 0.0000209 -0.0000045 0.0000403 + 19 HYDROGEN 1.0 0.0000930 0.0000797 -0.0001301 + 20 HYDROGEN 1.0 0.0000074 -0.0000443 0.0000000 + 21 HYDROGEN 1.0 0.0000423 -0.0000143 -0.0000143 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7079942 0.0000933 + 2 SYM.CRD. 0.7958627 -0.0000012 + 3 SYM.CRD. 0.2168420 0.0001364 + 4 SYM.CRD. -0.7689621 0.0001557 + 5 SYM.CRD. 1.6403339 -0.0002230 + 6 SYM.CRD. -2.1231970 -0.0000590 + 7 SYM.CRD. 1.9820585 -0.0000187 + 8 SYM.CRD. -0.0605188 -0.0000543 + 9 SYM.CRD. 1.4488363 -0.0000673 + 10 SYM.CRD. 0.8852802 0.0001261 + 11 SYM.CRD. 0.2404565 0.0000126 + 12 SYM.CRD. 0.5665332 -0.0001722 + 13 SYM.CRD. -2.3278813 0.0000553 + 14 SYM.CRD. 0.3634085 0.0000510 + 15 SYM.CRD. 1.4728553 0.0000718 + 16 SYM.CRD. 1.8660487 -0.0000194 + 17 SYM.CRD. 2.1632273 0.0000141 + 18 SYM.CRD. -1.6550177 -0.0000407 + 19 SYM.CRD. -0.1517018 -0.0000846 + 20 SYM.CRD. -1.8168908 -0.0000237 + 21 SYM.CRD. -1.1589489 -0.0001361 + 22 SYM.CRD. 0.0834961 0.0000796 + 23 SYM.CRD. -2.0134631 -0.0000463 + 24 SYM.CRD. 0.6150961 0.0000432 + 25 SYM.CRD. -0.2351265 -0.0000827 + 26 SYM.CRD. -0.3624202 0.0000115 + 27 SYM.CRD. 0.6276196 0.0000670 + 28 SYM.CRD. 0.1126816 -0.0002066 + 29 SYM.CRD. -0.4648552 0.0000681 + 30 SYM.CRD. -2.1022012 0.0000760 + 31 SYM.CRD. 0.1726333 0.0000605 + 32 SYM.CRD. -0.5407716 -0.0000037 + 33 SYM.CRD. 0.3694686 -0.0000447 + 34 SYM.CRD. -0.0343716 0.0000717 + 35 SYM.CRD. -0.6950931 -0.0000940 + 36 SYM.CRD. 0.4859205 -0.0000284 + 37 SYM.CRD. -0.0475893 0.0000888 + 38 SYM.CRD. 0.2392959 -0.0000296 + 39 SYM.CRD. -0.2601783 -0.0000144 + 40 SYM.CRD. 0.0231444 -0.0001248 + 41 SYM.CRD. 0.0278421 -0.0000977 + 42 SYM.CRD. -0.1772499 -0.0000335 + 43 SYM.CRD. 0.2507448 -0.0001399 + 44 SYM.CRD. -0.0072446 -0.0001019 + 45 SYM.CRD. 0.2164016 0.0000211 + 46 SYM.CRD. 0.1350274 0.0000657 + 47 SYM.CRD. 0.0629084 -0.0000127 + 48 SYM.CRD. 1.2143268 -0.0000015 + 49 SYM.CRD. -0.0724126 -0.0000323 + 50 SYM.CRD. -0.4890066 0.0000222 + 51 SYM.CRD. -0.9783930 0.0000826 + 52 SYM.CRD. 0.4100836 0.0000356 + 53 SYM.CRD. 0.6510314 0.0000592 + 54 SYM.CRD. -0.1506644 0.0000612 + 55 SYM.CRD. -0.1386099 -0.0000284 + 56 SYM.CRD. 0.4775696 -0.0000159 + 57 SYM.CRD. 0.1309944 0.0000200 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002500 RMS GRADIENT = 0.0000899 + + NSERCH: 16 E= -644.6756907759 GRAD. MAX= 0.0002500 R.M.S.= 0.0000899 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000022261 + PREDICTED ENERGY CHANGE WAS -0.0000015460 RATIO= 1.440 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011147 + RADIUS OF STEP TAKEN= 0.01115 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001050 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0835100572 -0.2011935478 0.2995170655 + CARBON 6.0 0.7842005658 2.0604155892 -0.6101599376 + CARBON 6.0 2.8141075149 0.9337434259 0.0046790485 + CARBON 6.0 2.1597487348 2.0681488192 -0.4543547820 + CARBON 6.0 -3.6160665570 0.9120965705 -0.1168617667 + CARBON 6.0 0.6963839976 -0.2311380498 0.1468157168 + CARBON 6.0 0.0600491374 0.9223398796 -0.3085259586 + OXYGEN 8.0 0.6319311090 -2.4946208283 0.8667841257 + OXYGEN 8.0 -1.9466396805 1.2188717399 1.5983507473 + OXYGEN 8.0 -1.3070765180 -1.5365304957 0.3454929982 + CARBON 6.0 0.0350968568 -1.5061801516 0.4856855034 + CARBON 6.0 -2.2447077592 1.0451603332 0.4436745866 + OXYGEN 8.0 -1.3066429265 0.9773349781 -0.5525678827 + HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924459 + HYDROGEN 1.0 2.5707425530 -1.0866734614 0.6526015027 + HYDROGEN 1.0 0.2590614146 2.9227204634 -0.9661128816 + HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610835 + HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352659 + HYDROGEN 1.0 -3.6990583598 -0.0356498679 -0.6302327661 + HYDROGEN 1.0 -4.3418655801 0.9715977794 0.6777671481 + HYDROGEN 1.0 -3.7964633359 1.6966925365 -0.8399391594 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231004 1.0705787 + 2 STRETCH 1 6 2.6377306 1.3958270 + 3 STRETCH 1 3 2.6108218 1.3815875 + 4 STRETCH 2 7 2.6120598 1.3822426 + 5 STRETCH 2 4 2.6160714 1.3843655 + 6 STRETCH 2 16 2.0230162 1.0705341 + 7 STRETCH 3 4 2.6224148 1.3877223 + 8 STRETCH 3 17 2.0249647 1.0715652 + 9 STRETCH 4 18 2.0264538 1.0723532 + 10 STRETCH 5 20 2.0368404 1.0778496 + 11 STRETCH 5 12 2.8108884 1.4874582 + 12 STRETCH 5 21 2.0449025 1.0821159 + 13 STRETCH 5 19 2.0428810 1.0810461 + 14 STRETCH 6 11 2.7887809 1.4757594 + 15 STRETCH 6 7 2.6339618 1.3938326 + 16 STRETCH 7 13 2.6255824 1.3893985 + 17 STRETCH 8 11 2.2977563 1.2159203 + 18 STRETCH 9 12 2.2773333 1.2051130 + 19 STRETCH 10 14 1.8044416 0.9548694 + 20 STRETCH 10 11 2.5507832 1.3498165 + 21 STRETCH 12 13 2.5890384 1.3700602 + 22 BEND 1 3 17 2.0943981 120.0001696 + 23 BEND 1 3 4 2.0860535 119.5220638 + 24 BEND 1 6 11 2.0249711 116.0222964 + 25 BEND 1 6 7 2.0619861 118.1431023 + 26 BEND 2 7 13 2.0313171 116.3858966 + 27 BEND 2 4 3 2.0957732 120.0789579 + 28 BEND 2 7 6 2.1100382 120.8962818 + 29 BEND 2 4 18 2.0881856 119.6442230 + 30 BEND 3 1 6 2.1174020 121.3182001 + 31 BEND 3 1 15 2.1050034 120.6078108 + 32 BEND 3 4 18 2.0992252 120.2767427 + 33 BEND 4 3 17 2.1027333 120.4777456 + 34 BEND 4 2 16 2.1180420 121.3548685 + 35 BEND 4 2 7 2.0950865 120.0396148 + 36 BEND 5 12 13 1.9313553 110.6585078 + 37 BEND 5 12 9 2.2167947 127.0129805 + 38 BEND 6 11 8 2.1584039 123.6674365 + 39 BEND 6 7 13 2.1402974 122.6300087 + 40 BEND 6 1 15 2.0607794 118.0739647 + 41 BEND 6 11 10 2.0276650 116.1766460 + 42 BEND 7 13 12 2.1504539 123.2119320 + 43 BEND 7 6 11 2.1962231 125.8343136 + 44 BEND 7 2 16 2.0700505 118.6051592 + 45 BEND 8 11 10 2.0971045 120.1552369 + 46 BEND 9 12 13 2.1347206 122.3104794 + 47 BEND 11 10 14 1.9590003 112.2424493 + 48 BEND 12 5 19 1.9051517 109.1571512 + 49 BEND 12 5 21 1.9183963 109.9160118 + 50 BEND 12 5 20 1.9156499 109.7586556 + 51 BEND 19 5 21 1.8812961 107.7903293 + 52 BEND 19 5 20 1.9249563 110.2918702 + 53 BEND 20 5 21 1.9180781 109.8977814 + 54 TORSION 1 6 7 13 3.0885782 176.9624962 + 55 TORSION 1 3 4 18 -3.1395379 -179.8822704 + 56 TORSION 1 6 7 2 0.0086254 0.4941962 + 57 TORSION 1 3 4 2 0.0038158 0.2186315 + 58 TORSION 1 6 11 10 3.1360468 179.6822441 + 59 TORSION 1 6 11 8 -0.0107904 -0.6182458 + 60 TORSION 2 7 6 11 -3.1294140 -179.3022146 + 61 TORSION 2 4 3 17 -3.1386958 -179.8340237 + 62 TORSION 2 7 13 12 -1.8871976 -108.1284574 + 63 TORSION 3 1 6 7 -0.0046662 -0.2673547 + 64 TORSION 3 4 2 16 -3.1376480 -179.7739862 + 65 TORSION 3 4 2 7 0.0000949 0.0054369 + 66 TORSION 3 1 6 11 3.1337207 179.5489727 + 67 TORSION 4 2 7 13 -3.0900969 -177.0495127 + 68 TORSION 4 3 1 15 3.1391099 179.8577469 + 69 TORSION 4 2 7 6 -0.0064482 -0.3694532 + 70 TORSION 4 3 1 6 -0.0014722 -0.0843526 + 71 TORSION 5 12 13 7 -3.0120124 -172.5756012 + 72 TORSION 6 11 10 14 -3.1179650 -178.6462329 + 73 TORSION 6 7 13 12 1.3134361 75.2543462 + 74 TORSION 6 7 2 16 3.1313998 179.4159945 + 75 TORSION 6 1 3 17 3.1410350 179.9680475 + 76 TORSION 7 6 11 10 -0.0090326 -0.5175274 + 77 TORSION 7 6 11 8 3.1273156 179.1819828 + 78 TORSION 7 2 4 18 -3.1397479 -179.8943012 + 79 TORSION 7 6 1 15 3.1379122 179.7891238 + 80 TORSION 7 13 12 9 0.1547897 8.8687961 + 81 TORSION 8 11 10 14 0.0286757 1.6429978 + 82 TORSION 9 12 5 19 -2.1341698 -122.2789218 + 83 TORSION 9 12 5 21 2.0890557 119.6940768 + 84 TORSION 9 12 5 20 -0.0224954 -1.2888893 + 85 TORSION 11 6 1 15 -0.0068862 -0.3945487 + 86 TORSION 11 6 7 13 -0.0494611 -2.8339146 + 87 TORSION 13 12 5 19 1.0341060 59.2499067 + 88 TORSION 13 12 5 21 -1.0258538 -58.7770946 + 89 TORSION 13 12 5 20 -3.1374049 -179.7600608 + 90 TORSION 13 7 2 16 0.0477511 2.7359350 + 91 TORSION 15 1 3 17 -0.0015682 -0.0898530 + 92 TORSION 16 2 4 18 0.0056946 0.3262757 + 93 TORSION 17 3 4 18 0.0011358 0.0650743 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623529 * 1.3815875 * 2.3924987 * 5.8221954 + 2 CARB 2.7623529 * 0.0000000 2.4016535 * 1.3843655 * 4.5743120 + 3 CARB 1.3815875 * 2.4016535 * 0.0000000 1.3877223 * 6.4313591 + 4 CARB 2.3924987 * 1.3843655 * 1.3877223 * 0.0000000 5.9000340 + 5 CARB 5.8221954 4.5743120 6.4313591 5.9000340 0.0000000 + 6 CARB 1.3958270 * 2.4149414 * 2.4211370 * 2.7909788 * 4.4691991 + 7 CARB 2.3929977 * 1.3822426 * 2.7718342 * 2.3964312 * 3.6811230 + 8 OXYG 2.7728473 * 4.7909192 4.1543713 4.9898398 5.5334227 + 9 OXYG 4.4660566 3.6115376 5.0284989 4.6687576 2.4130999 * + 10 OXYG 3.6443540 4.2690436 4.8169041 5.0648146 3.3972020 + 11 CARB 2.4359075 * 3.8056062 3.7292753 4.2630563 4.4206470 + 12 CARB 4.5064009 3.3638662 5.0790494 4.6100108 1.4874582 * + 13 OXYG 3.6889179 2.3554208 * 4.1584863 3.6352980 2.3510707 * + 14 HYDR 4.3568297 5.2186042 5.6131301 5.9679091 3.8859558 + 15 HYDR 1.0705787 * 3.8328147 2.1356766 * 3.3685563 6.5470423 + 16 HYDR 3.8326584 1.0705341 * 3.3803442 2.1458801 * 4.4475221 + 17 HYDR 2.1301420 * 3.3751215 1.0715652 * 2.1406738 * 7.4984674 + 18 HYDR 3.3671041 2.1295406 * 2.1392230 * 1.0723532 * 6.6771508 + 19 HYDR 5.8591755 4.9490912 6.6154490 6.2275615 1.0810461 * + 20 HYDR 6.5424739 5.3963723 7.1876583 6.6899262 1.0778496 * + 21 HYDR 6.2828671 4.6008233 6.7078401 5.9802272 1.0821159 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958270 * 2.3929977 * 2.7728473 * 4.4660566 3.6443540 + 2 CARB 2.4149414 * 1.3822426 * 4.7909192 3.6115376 4.2690436 + 3 CARB 2.4211370 * 2.7718342 * 4.1543713 5.0284989 4.8169041 + 4 CARB 2.7909788 * 2.3964312 * 4.9898398 4.6687576 5.0648146 + 5 CARB 4.4691991 3.6811230 5.5334227 2.4130999 * 3.3972020 + 6 CARB 0.0000000 1.3938326 * 2.3761025 * 3.3459014 2.3994533 * + 7 CARB 1.3938326 * 0.0000000 3.6584181 2.7840456 * 2.8883935 * + 8 OXYG 2.3761025 * 3.6584181 0.0000000 4.5797646 2.2247319 * + 9 OXYG 3.3459014 2.7840456 * 4.5797646 0.0000000 3.0936928 + 10 OXYG 2.3994533 * 2.8883935 * 2.2247319 * 3.0936928 0.0000000 + 11 CARB 1.4757594 * 2.5552111 * 1.2159203 * 3.5484097 1.3498165 * + 12 CARB 3.2197956 2.4275080 * 4.5808431 1.2051130 * 2.7484395 * + 13 OXYG 2.4416514 * 1.3893985 * 4.2222158 2.2570748 * 2.6694631 * + 14 HYDR 3.2335641 3.8397847 2.3282719 * 3.7438956 0.9548694 * + 15 HYDR 2.1215513 * 3.3561111 2.4056558 * 5.1591397 3.9158866 + 16 HYDR 3.3729341 2.1150766 * 5.7311543 3.7874386 4.9048973 + 17 HYDR 3.3884027 3.8433856 4.7784522 6.0138954 5.7476603 + 18 HYDR 3.8633081 3.3653809 6.0380557 5.4750812 6.1173398 + 19 HYDR 4.4678780 3.8925735 5.2004872 3.1002226 2.9876848 * + 20 HYDR 5.2069609 4.5113250 6.0653980 2.5779305 * 3.9510832 + 21 HYDR 4.9875739 3.9692204 6.3317209 3.0976472 4.2492384 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4359075 * 4.5064009 3.6889179 4.3568297 1.0705787 * + 2 CARB 3.8056062 3.3638662 2.3554208 * 5.2186042 3.8328147 + 3 CARB 3.7292753 5.0790494 4.1584863 5.6131301 2.1356766 * + 4 CARB 4.2630563 4.6100108 3.6352980 5.9679091 3.3685563 + 5 CARB 4.4206470 1.4874582 * 2.3510707 * 3.8859558 6.5470423 + 6 CARB 1.4757594 * 3.2197956 2.4416514 * 3.2335641 2.1215513 * + 7 CARB 2.5552111 * 2.4275080 * 1.3893985 * 3.8397847 3.3561111 + 8 OXYG 1.2159203 * 4.5808431 4.2222158 2.3282719 * 2.4056558 * + 9 OXYG 3.5484097 1.2051130 * 2.2570748 * 3.7438956 5.1591397 + 10 OXYG 1.3498165 * 2.7484395 * 2.6694631 * 0.9548694 * 3.9158866 + 11 CARB 0.0000000 3.4217850 3.0076707 1.9260179 * 2.5755283 * + 12 CARB 3.4217850 0.0000000 1.3700602 * 3.4743446 5.2703821 + 13 OXYG 3.0076707 1.3700602 * 0.0000000 3.5678656 4.5548526 + 14 HYDR 1.9260179 * 3.4743446 3.5678656 0.0000000 4.4412945 + 15 HYDR 2.5755283 * 5.2703821 4.5548526 4.4412945 0.0000000 + 16 HYDR 4.6661589 3.4324325 2.5312002 * 5.8575688 4.9029935 + 17 HYDR 4.5660373 6.1320457 5.2298830 6.4858097 2.4624766 * + 18 HYDR 5.3351897 5.4341129 4.4837908 7.0292823 4.2609269 + 19 HYDR 4.1655309 2.1063151 * 2.5991964 * 3.3297728 6.4854235 + 20 HYDR 5.0332970 2.1114644 * 3.2751082 4.2813390 7.2125769 + 21 HYDR 5.1668683 2.1166256 * 2.6075397 * 4.8135787 7.1074689 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326584 2.1301420 * 3.3671041 5.8591755 6.5424739 + 2 CARB 1.0705341 * 3.3751215 2.1295406 * 4.9490912 5.3963723 + 3 CARB 3.3803442 1.0715652 * 2.1392230 * 6.6154490 7.1876583 + 4 CARB 2.1458801 * 2.1406738 * 1.0723532 * 6.2275615 6.6899262 + 5 CARB 4.4475221 7.4984674 6.6771508 1.0810461 * 1.0778496 * + 6 CARB 3.3729341 3.3884027 3.8633081 4.4678780 5.2069609 + 7 CARB 2.1150766 * 3.8433856 3.3653809 3.8925735 4.5113250 + 8 OXYG 5.7311543 4.7784522 6.0380557 5.2004872 6.0653980 + 9 OXYG 3.7874386 6.0138954 5.4750812 3.1002226 2.5779305 * + 10 OXYG 4.9048973 5.7476603 6.1173398 2.9876848 * 3.9510832 + 11 CARB 4.6661589 4.5660373 5.3351897 4.1655309 5.0332970 + 12 CARB 3.4324325 6.1320457 5.4341129 2.1063151 * 2.1114644 * + 13 OXYG 2.5312002 * 5.2298830 4.4837908 2.5991964 * 3.2751082 + 14 HYDR 5.8575688 6.4858097 7.0292823 3.3297728 4.2813390 + 15 HYDR 4.9029935 2.4624766 * 4.2609269 6.4854235 7.2125769 + 16 HYDR 0.0000000 4.2728990 2.4718735 * 4.9529267 5.2609648 + 17 HYDR 4.2728990 0.0000000 2.4718816 * 7.6768374 8.2384738 + 18 HYDR 2.4718735 * 2.4718816 * 0.0000000 7.0773768 7.4566738 + 19 HYDR 4.9529267 7.6768374 7.0773768 0.0000000 1.7716130 * + 20 HYDR 5.2609648 8.2384738 7.4566738 1.7716130 * 0.0000000 + 21 HYDR 4.2386726 7.7733866 6.6337667 1.7477056 * 1.7682360 * + + 21 HYDR + + 1 CARB 6.2828671 + 2 CARB 4.6008233 + 3 CARB 6.7078401 + 4 CARB 5.9802272 + 5 CARB 1.0821159 * + 6 CARB 4.9875739 + 7 CARB 3.9692204 + 8 OXYG 6.3317209 + 9 OXYG 3.0976472 + 10 OXYG 4.2492384 + 11 CARB 5.1668683 + 12 CARB 2.1166256 * + 13 OXYG 2.6075397 * + 14 HYDR 4.8135787 + 15 HYDR 7.1074689 + 16 HYDR 4.2386726 + 17 HYDR 7.7733866 + 18 HYDR 6.6337667 + 19 HYDR 1.7477056 * + 20 HYDR 1.7682360 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 290.3 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 290.3 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756652032 -644.6756652032 0.001679664 0.000622931 0.000000000 0.000000000 26076078 590515 + 2 1 0 -644.6756893016 -0.0000240984 0.000875391 0.000228167 0.000000000 0.000000000 22773472 765232 + 3 2 0 -644.6756926520 -0.0000033505 0.000090103 0.000045708 0.000000000 0.000000000 21902965 788367 + 4 3 0 -644.6756927484 -0.0000000964 0.000081327 0.000018671 0.000000000 0.000000000 20031361 834336 + 5 4 0 -644.6756927741 -0.0000000257 0.000018971 0.000008649 0.000000000 0.000000000 19593388 845147 + 6 5 0 -644.6756927771 -0.0000000030 0.000009600 0.000002683 0.000000000 0.000000000 18058954 878727 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.7 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756927771 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.76 TOTAL CPU TIME = 300.1 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 300.2 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 300.3 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 300.4 SECONDS, CPU UTILIZATION IS 99.95% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 303.6 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 17 ENERGY= -644.6756928 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003087 -0.0001990 -0.0000368 + 2 CARBON 6.0 -0.0002894 -0.0001574 0.0000013 + 3 CARBON 6.0 0.0000861 0.0001456 -0.0000219 + 4 CARBON 6.0 0.0001017 0.0000123 0.0000341 + 5 CARBON 6.0 -0.0000635 -0.0000595 0.0000152 + 6 CARBON 6.0 0.0000381 -0.0000935 0.0001153 + 7 CARBON 6.0 0.0000351 0.0001817 -0.0000838 + 8 OXYGEN 8.0 -0.0000416 -0.0000151 0.0000018 + 9 OXYGEN 8.0 0.0000724 0.0000524 0.0000929 + 10 OXYGEN 8.0 0.0000432 0.0000723 0.0000013 + 11 CARBON 6.0 0.0000862 0.0000593 -0.0001375 + 12 CARBON 6.0 -0.0001222 0.0001879 0.0000186 + 13 OXYGEN 8.0 0.0000819 -0.0001789 -0.0000741 + 14 HYDROGEN 1.0 -0.0000551 -0.0001205 0.0000662 + 15 HYDROGEN 1.0 0.0001352 0.0000896 0.0000224 + 16 HYDROGEN 1.0 0.0000960 0.0000495 -0.0000067 + 17 HYDROGEN 1.0 -0.0000023 -0.0000286 0.0000117 + 18 HYDROGEN 1.0 0.0000131 -0.0000046 0.0000126 + 19 HYDROGEN 1.0 0.0000754 0.0000466 -0.0000659 + 20 HYDROGEN 1.0 -0.0000019 -0.0000572 0.0000026 + 21 HYDROGEN 1.0 0.0000203 0.0000170 0.0000308 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7180334 0.0000500 + 2 SYM.CRD. 0.8755454 -0.0000140 + 3 SYM.CRD. 0.2258750 0.0000784 + 4 SYM.CRD. -0.7638800 0.0000872 + 5 SYM.CRD. 1.6751355 -0.0001978 + 6 SYM.CRD. -1.9591261 -0.0000799 + 7 SYM.CRD. 2.2240132 0.0000672 + 8 SYM.CRD. -0.1654219 -0.0000880 + 9 SYM.CRD. 1.4386812 -0.0000032 + 10 SYM.CRD. 0.8874251 0.0001102 + 11 SYM.CRD. 0.2126515 -0.0000032 + 12 SYM.CRD. 1.1541074 -0.0001749 + 13 SYM.CRD. -2.0458708 0.0000241 + 14 SYM.CRD. 0.4186002 0.0000544 + 15 SYM.CRD. 1.4953802 0.0000522 + 16 SYM.CRD. 1.8898926 -0.0000363 + 17 SYM.CRD. 2.2189762 -0.0000223 + 18 SYM.CRD. -1.4306521 0.0000156 + 19 SYM.CRD. -0.0144383 -0.0000708 + 20 SYM.CRD. -1.5941585 -0.0000193 + 21 SYM.CRD. -1.0551938 -0.0000980 + 22 SYM.CRD. 0.4336920 0.0000289 + 23 SYM.CRD. -2.0753092 -0.0000272 + 24 SYM.CRD. 0.7358490 0.0000188 + 25 SYM.CRD. -0.1925336 -0.0000288 + 26 SYM.CRD. -0.3516013 -0.0000001 + 27 SYM.CRD. 1.2756440 0.0000658 + 28 SYM.CRD. 0.1139724 -0.0001357 + 29 SYM.CRD. -0.5376033 0.0000304 + 30 SYM.CRD. -1.2418810 0.0000203 + 31 SYM.CRD. 0.3995566 0.0000485 + 32 SYM.CRD. -0.4490698 -0.0000489 + 33 SYM.CRD. 0.2999282 0.0000228 + 34 SYM.CRD. -0.0184425 0.0000620 + 35 SYM.CRD. -0.7147736 -0.0001338 + 36 SYM.CRD. 0.4876880 0.0001080 + 37 SYM.CRD. -0.0600543 0.0000566 + 38 SYM.CRD. 0.3049445 -0.0000676 + 39 SYM.CRD. -0.8744608 -0.0000112 + 40 SYM.CRD. -0.2242318 -0.0001018 + 41 SYM.CRD. -0.0741520 -0.0000900 + 42 SYM.CRD. 0.3689577 -0.0000341 + 43 SYM.CRD. 0.3526256 -0.0002010 + 44 SYM.CRD. 0.0141267 -0.0001260 + 45 SYM.CRD. 0.3262848 0.0000876 + 46 SYM.CRD. 0.2043880 0.0000184 + 47 SYM.CRD. 0.0969830 0.0000090 + 48 SYM.CRD. 1.9907187 0.0000259 + 49 SYM.CRD. 0.3200056 -0.0000662 + 50 SYM.CRD. -0.5063983 0.0000177 + 51 SYM.CRD. -0.9945450 0.0000251 + 52 SYM.CRD. 0.3560845 0.0000573 + 53 SYM.CRD. 0.7676406 -0.0000042 + 54 SYM.CRD. -0.2406172 0.0000993 + 55 SYM.CRD. -0.1933839 -0.0000217 + 56 SYM.CRD. -0.0871789 0.0000160 + 57 SYM.CRD. 0.3491880 -0.0000216 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0003087 RMS GRADIENT = 0.0000966 + + NSERCH: 17 E= -644.6756927771 GRAD. MAX= 0.0003087 R.M.S.= 0.0000966 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000020012 + PREDICTED ENERGY CHANGE WAS -0.0000014471 RATIO= 1.383 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008689 + RADIUS OF STEP TAKEN= 0.00869 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000764 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0832977859 -0.2004405006 0.3010900742 + CARBON 6.0 0.7847532259 2.0600796149 -0.6122695052 + CARBON 6.0 2.8141788874 0.9339227042 0.0050539237 + CARBON 6.0 2.1602076209 2.0676892458 -0.4561698239 + CARBON 6.0 -3.6161570830 0.9137639273 -0.1166267153 + CARBON 6.0 0.6961777018 -0.2303152738 0.1479138438 + CARBON 6.0 0.0601425618 0.9226483540 -0.3089853477 + OXYGEN 8.0 0.6314313070 -2.4938478405 0.8675935113 + OXYGEN 8.0 -1.9463689352 1.2140382712 1.5990242097 + OXYGEN 8.0 -1.3071763367 -1.5359276912 0.3443464405 + CARBON 6.0 0.0347207578 -1.5054190320 0.4864256413 + CARBON 6.0 -2.2444946444 1.0440299578 0.4438569527 + OXYGEN 8.0 -1.3066037387 0.9784584773 -0.5525277222 + HYDROGEN 1.0 -1.6782556588 -2.3787412664 0.5960916724 + HYDROGEN 1.0 2.5696745408 -1.0858069892 0.6556608680 + HYDROGEN 1.0 0.2595821845 2.9217318611 -0.9697712447 + HYDROGEN 1.0 3.8782734103 0.9338731438 0.1313714559 + HYDROGEN 1.0 2.7157396610 2.9540937616 -0.6919932759 + HYDROGEN 1.0 -3.7010176458 -0.0332474364 -0.6310939787 + HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589342 + HYDROGEN 1.0 -3.7961640711 1.6998534008 -0.8381484933 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231162 1.0705870 + 2 STRETCH 1 6 2.6378149 1.3958716 + 3 STRETCH 1 3 2.6106990 1.3815225 + 4 STRETCH 2 7 2.6121945 1.3823139 + 5 STRETCH 2 4 2.6159568 1.3843048 + 6 STRETCH 2 16 2.0230280 1.0705404 + 7 STRETCH 3 4 2.6224552 1.3877436 + 8 STRETCH 3 17 2.0249657 1.0715658 + 9 STRETCH 4 18 2.0264538 1.0723533 + 10 STRETCH 5 20 2.0368886 1.0778751 + 11 STRETCH 5 12 2.8109120 1.4874707 + 12 STRETCH 5 21 2.0448659 1.0820965 + 13 STRETCH 5 19 2.0429226 1.0810682 + 14 STRETCH 6 11 2.7888701 1.4758066 + 15 STRETCH 6 7 2.6338623 1.3937800 + 16 STRETCH 7 13 2.6255790 1.3893967 + 17 STRETCH 8 11 2.2976643 1.2158717 + 18 STRETCH 9 12 2.2772517 1.2050698 + 19 STRETCH 10 14 1.8040800 0.9546781 + 20 STRETCH 10 11 2.5506437 1.3497426 + 21 STRETCH 12 13 2.5888014 1.3699348 + 22 BEND 1 3 17 2.0944572 120.0035600 + 23 BEND 1 3 4 2.0860237 119.5203544 + 24 BEND 1 6 11 2.0249606 116.0216974 + 25 BEND 1 6 7 2.0620656 118.1476575 + 26 BEND 2 7 13 2.0310156 116.3686215 + 27 BEND 2 4 3 2.0958063 120.0808582 + 28 BEND 2 7 6 2.1099213 120.8895834 + 29 BEND 2 4 18 2.0880363 119.6356703 + 30 BEND 3 1 6 2.1173926 121.3176572 + 31 BEND 3 1 15 2.1055873 120.6412654 + 32 BEND 3 4 18 2.0993413 120.2833988 + 33 BEND 4 3 17 2.1027041 120.4760699 + 34 BEND 4 2 16 2.1184230 121.3766962 + 35 BEND 4 2 7 2.0951253 120.0418400 + 36 BEND 5 12 13 1.9316502 110.6754021 + 37 BEND 5 12 9 2.2164072 126.9907757 + 38 BEND 6 11 8 2.1583512 123.6644167 + 39 BEND 6 7 13 2.1407444 122.6556210 + 40 BEND 6 1 15 2.0602051 118.0410593 + 41 BEND 6 11 10 2.0274862 116.1664025 + 42 BEND 7 13 12 2.1506438 123.2228154 + 43 BEND 7 6 11 2.1961492 125.8300779 + 44 BEND 7 2 16 2.0696304 118.5810885 + 45 BEND 8 11 10 2.0973300 120.1681560 + 46 BEND 9 12 13 2.1348133 122.3157922 + 47 BEND 11 10 14 1.9591157 112.2490625 + 48 BEND 12 5 19 1.9054239 109.1727457 + 49 BEND 12 5 21 1.9188033 109.9393309 + 50 BEND 12 5 20 1.9152591 109.7362605 + 51 BEND 19 5 21 1.8817813 107.8181247 + 52 BEND 19 5 20 1.9244184 110.2610540 + 53 BEND 20 5 21 1.9178633 109.8854736 + 54 TORSION 1 6 7 13 3.0896634 177.0246739 + 55 TORSION 1 3 4 18 -3.1389131 -179.8464725 + 56 TORSION 1 6 7 2 0.0091439 0.5239070 + 57 TORSION 1 3 4 2 0.0043975 0.2519595 + 58 TORSION 1 6 11 10 3.1372422 179.7507351 + 59 TORSION 1 6 11 8 -0.0107850 -0.6179363 + 60 TORSION 2 7 6 11 -3.1274599 -179.1902532 + 61 TORSION 2 4 3 17 -3.1379914 -179.7936640 + 62 TORSION 2 7 13 12 -1.8907364 -108.3312183 + 63 TORSION 3 1 6 7 -0.0047990 -0.2749615 + 64 TORSION 3 4 2 16 -3.1377549 -179.7801144 + 65 TORSION 3 4 2 7 -0.0001076 -0.0061639 + 66 TORSION 3 1 6 11 3.1322927 179.4671494 + 67 TORSION 4 2 7 13 -3.0910108 -177.1018748 + 68 TORSION 4 3 1 15 3.1388349 179.8419928 + 69 TORSION 4 2 7 6 -0.0068044 -0.3898645 + 70 TORSION 4 3 1 6 -0.0018856 -0.1080341 + 71 TORSION 5 12 13 7 -3.0128751 -172.6250284 + 72 TORSION 6 11 10 14 -3.1196399 -178.7422013 + 73 TORSION 6 7 13 12 1.3093499 75.0202234 + 74 TORSION 6 7 2 16 3.1309525 179.3903614 + 75 TORSION 6 1 3 17 3.1404996 179.9373705 + 76 TORSION 7 6 11 10 -0.0092456 -0.5297311 + 77 TORSION 7 6 11 8 3.1259126 179.1015974 + 78 TORSION 7 2 4 18 -3.1399934 -179.9083713 + 79 TORSION 7 6 1 15 3.1376439 179.7737526 + 80 TORSION 7 13 12 9 0.1539312 8.8196066 + 81 TORSION 8 11 10 14 0.0281472 1.6127152 + 82 TORSION 9 12 5 19 -2.1321073 -122.1607512 + 83 TORSION 9 12 5 21 2.0901277 119.7554937 + 84 TORSION 9 12 5 20 -0.0211667 -1.2127600 + 85 TORSION 11 6 1 15 -0.0084498 -0.4841365 + 86 TORSION 11 6 7 13 -0.0469404 -2.6894863 + 87 TORSION 13 12 5 19 1.0361635 59.3677926 + 88 TORSION 13 12 5 21 -1.0247869 -58.7159625 + 89 TORSION 13 12 5 20 -3.1360812 -179.6842161 + 90 TORSION 13 7 2 16 0.0467460 2.6783511 + 91 TORSION 15 1 3 17 -0.0019653 -0.1126026 + 92 TORSION 16 2 4 18 0.0055445 0.3176782 + 93 TORSION 17 3 4 18 0.0018833 0.1079041 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623169 * 1.3815225 * 2.3924402 * 5.8223470 + 2 CARB 2.7623169 * 0.0000000 2.4016424 * 1.3843048 * 4.5746817 + 3 CARB 1.3815225 * 2.4016424 * 0.0000000 1.3877436 * 6.4315187 + 4 CARB 2.3924402 * 1.3843048 * 1.3877436 * 0.0000000 5.9002731 + 5 CARB 5.8223470 4.5746817 6.4315187 5.9002731 0.0000000 + 6 CARB 1.3958716 * 2.4148774 * 2.4211130 * 2.7909005 * 4.4693546 + 7 CARB 2.3930478 * 1.3823139 * 2.7719062 * 2.3964672 * 3.6813394 + 8 OXYG 2.7728252 * 4.7907992 4.1542716 4.9897021 5.5337613 + 9 OXYG 4.4635857 3.6145033 5.0281231 4.6708151 2.4128438 * + 10 OXYG 3.6442711 4.2687881 4.8167260 5.0645467 3.3977754 + 11 CARB 2.4359774 * 3.8055828 3.7292753 4.2630134 4.4209758 + 12 CARB 4.5054274 3.3651304 5.0788630 4.6107839 1.4874707 * + 13 OXYG 3.6891596 2.3552595 * 4.1585731 3.6351739 2.3512192 * + 14 HYDR 4.3567539 5.2182066 5.6129347 5.9675622 3.8863891 + 15 HYDR 1.0705870 * 3.8327789 2.1359728 * 3.3687341 6.5466957 + 16 HYDR 3.8326215 1.0705404 * 3.3804783 2.1460550 * 4.4476000 + 17 HYDR 2.1301196 * 3.3750867 1.0715658 * 2.1406760 * 7.4985596 + 18 HYDR 3.3670883 2.1293956 * 2.1393121 * 1.0723533 * 6.6773430 + 19 HYDR 5.8613331 4.9502033 6.6172417 6.2288438 1.0810682 * + 20 HYDR 6.5418723 5.3968393 7.1873269 6.6900934 1.0778751 * + 21 HYDR 6.2830767 4.6006073 6.7077771 5.9799310 1.0820965 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958716 * 2.3930478 * 2.7728252 * 4.4635857 3.6442711 + 2 CARB 2.4148774 * 1.3823139 * 4.7907992 3.6145033 4.2687881 + 3 CARB 2.4211130 * 2.7719062 * 4.1542716 5.0281231 4.8167260 + 4 CARB 2.7909005 * 2.3964672 * 4.9897021 4.6708151 5.0645467 + 5 CARB 4.4693546 3.6813394 5.5337613 2.4128438 * 3.3977754 + 6 CARB 0.0000000 1.3937800 * 2.3760704 * 3.3428926 2.3992993 * + 7 CARB 1.3937800 * 0.0000000 3.6582995 2.7841510 * 2.8880789 * + 8 OXYG 2.3760704 * 3.6582995 0.0000000 4.5747639 2.2247692 * + 9 OXYG 3.3428926 2.7841510 * 4.5747639 0.0000000 3.0895139 + 10 OXYG 2.3992993 * 2.8880789 * 2.2247692 * 3.0895139 0.0000000 + 11 CARB 1.4758066 * 2.5551587 * 1.2158717 * 3.5437325 1.3497426 * + 12 CARB 3.2185543 2.4275209 * 4.5789826 1.2050698 * 2.7467525 * + 13 OXYG 2.4419021 * 1.3893967 * 4.2225153 2.2569832 * 2.6695545 * + 14 HYDR 3.2333468 3.8393185 2.3284365 * 3.7397625 0.9546781 * + 15 HYDR 2.1212410 * 3.3559180 2.4050533 * 5.1549851 3.9152903 + 16 HYDR 3.3727195 2.1148875 * 5.7308537 3.7922484 4.9043212 + 17 HYDR 3.3884128 3.8434572 4.7784179 6.0132317 5.7475354 + 18 HYDR 3.8632286 3.3653620 6.0379400 5.4783036 6.1170373 + 19 HYDR 4.4700130 3.8940746 5.2029542 3.0996679 2.9899846 * + 20 HYDR 5.2063993 4.5112621 6.0649061 2.5771437 * 3.9512505 + 21 HYDR 4.9878858 3.9692773 6.3324787 3.0979944 4.2501333 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4359774 * 4.5054274 3.6891596 4.3567539 1.0705870 * + 2 CARB 3.8055828 3.3651304 2.3552595 * 5.2182066 3.8327789 + 3 CARB 3.7292753 5.0788630 4.1585731 5.6129347 2.1359728 * + 4 CARB 4.2630134 4.6107839 3.6351739 5.9675622 3.3687341 + 5 CARB 4.4209758 1.4874707 * 2.3512192 * 3.8863891 6.5466957 + 6 CARB 1.4758066 * 3.2185543 2.4419021 * 3.2333468 2.1212410 * + 7 CARB 2.5551587 * 2.4275209 * 1.3893967 * 3.8393185 3.3559180 + 8 OXYG 1.2158717 * 4.5789826 4.2225153 2.3284365 * 2.4050533 * + 9 OXYG 3.5437325 1.2050698 * 2.2569832 * 3.7397625 5.1549851 + 10 OXYG 1.3497426 * 2.7467525 * 2.6695545 * 0.9546781 * 3.9152903 + 11 CARB 0.0000000 3.4199890 3.0080264 1.9258781 * 2.5750156 * + 12 CARB 3.4199890 0.0000000 1.3699348 * 3.4726308 5.2685189 + 13 OXYG 3.0080264 1.3699348 * 0.0000000 3.5676662 4.5548265 + 14 HYDR 1.9258781 * 3.4726308 3.5676662 0.0000000 4.4407363 + 15 HYDR 2.5750156 * 5.2685189 4.5548265 4.4407363 0.0000000 + 16 HYDR 4.6659122 3.4343136 2.5304826 * 5.8568044 4.9029505 + 17 HYDR 4.5660822 6.1317265 5.2299768 6.4857069 2.4630100 * + 18 HYDR 5.3351465 5.4352943 4.4835066 7.0289037 4.2612562 + 19 HYDR 4.1679588 2.1065387 * 2.6005652 * 3.3315000 6.4873107 + 20 HYDR 5.0328333 2.1112150 * 3.2750103 4.2816503 7.2112312 + 21 HYDR 5.1675861 2.1169129 * 2.6076619 * 4.8143032 7.1074096 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326215 2.1301196 * 3.3670883 5.8613331 6.5418723 + 2 CARB 1.0705404 * 3.3750867 2.1293956 * 4.9502033 5.3968393 + 3 CARB 3.3804783 1.0715658 * 2.1393121 * 6.6172417 7.1873269 + 4 CARB 2.1460550 * 2.1406760 * 1.0723533 * 6.2288438 6.6900934 + 5 CARB 4.4476000 7.4985596 6.6773430 1.0810682 * 1.0778751 * + 6 CARB 3.3727195 3.3884128 3.8632286 4.4700130 5.2063993 + 7 CARB 2.1148875 * 3.8434572 3.3653620 3.8940746 4.5112621 + 8 OXYG 5.7308537 4.7784179 6.0379400 5.2029542 6.0649061 + 9 OXYG 3.7922484 6.0132317 5.4783036 3.0996679 2.5771437 * + 10 OXYG 4.9043212 5.7475354 6.1170373 2.9899846 * 3.9512505 + 11 CARB 4.6659122 4.5660822 5.3351465 4.1679588 5.0328333 + 12 CARB 3.4343136 6.1317265 5.4352943 2.1065387 * 2.1112150 * + 13 OXYG 2.5304826 * 5.2299768 4.4835066 2.6005652 * 3.2750103 + 14 HYDR 5.8568044 6.4857069 7.0289037 3.3315000 4.2816503 + 15 HYDR 4.9029505 2.4630100 * 4.2612562 6.4873107 7.2112312 + 16 HYDR 0.0000000 4.2730579 2.4720270 * 4.9530754 5.2615813 + 17 HYDR 4.2730579 0.0000000 2.4719841 * 7.6786932 8.2379751 + 18 HYDR 2.4720270 * 2.4719841 * 0.0000000 7.0783254 7.4570173 + 19 HYDR 4.9530754 7.6786932 7.0783254 0.0000000 1.7713202 * + 20 HYDR 5.2615813 8.2379751 7.4570173 1.7713202 * 0.0000000 + 21 HYDR 4.2378520 7.7732674 6.6332021 1.7480169 * 1.7681077 * + + 21 HYDR + + 1 CARB 6.2830767 + 2 CARB 4.6006073 + 3 CARB 6.7077771 + 4 CARB 5.9799310 + 5 CARB 1.0820965 * + 6 CARB 4.9878858 + 7 CARB 3.9692773 + 8 OXYG 6.3324787 + 9 OXYG 3.0979944 + 10 OXYG 4.2501333 + 11 CARB 5.1675861 + 12 CARB 2.1169129 * + 13 OXYG 2.6076619 * + 14 HYDR 4.8143032 + 15 HYDR 7.1074096 + 16 HYDR 4.2378520 + 17 HYDR 7.7732674 + 18 HYDR 6.6332021 + 19 HYDR 1.7480169 * + 20 HYDR 1.7681077 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 303.7 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 303.7 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.95% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756772329 -644.6756772329 0.001352356 0.000512341 0.000000000 0.000000000 26076510 590489 + 2 1 0 -644.6756919136 -0.0000146807 0.000714277 0.000188562 0.000000000 0.000000000 22469864 772570 + 3 2 0 -644.6756939111 -0.0000019975 0.000074705 0.000037500 0.000000000 0.000000000 21600913 795928 + 4 3 0 -644.6756939696 -0.0000000585 0.000066555 0.000016233 0.000000000 0.000000000 19732041 840785 + 5 4 0 -644.6756939879 -0.0000000183 0.000019243 0.000004089 0.000000000 0.000000000 19227268 853792 + 6 5 0 -644.6756939896 -0.0000000016 0.000011927 0.000001795 0.000000000 0.000000000 17695616 888402 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.6 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756939896 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.64 TOTAL CPU TIME = 313.3 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 313.5 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 313.5 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 313.7 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 316.9 ( 5.3 MIN) + TOTAL WALL CLOCK TIME= 317.0 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 18 ENERGY= -644.6756940 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001832 -0.0001453 -0.0000867 + 2 CARBON 6.0 -0.0001785 -0.0001002 0.0000094 + 3 CARBON 6.0 0.0000426 0.0001281 -0.0000386 + 4 CARBON 6.0 0.0000958 -0.0000184 0.0000559 + 5 CARBON 6.0 0.0000055 -0.0000299 -0.0000651 + 6 CARBON 6.0 0.0000516 -0.0000371 0.0001706 + 7 CARBON 6.0 0.0000018 0.0001177 -0.0001489 + 8 OXYGEN 8.0 -0.0000408 0.0000461 -0.0000708 + 9 OXYGEN 8.0 0.0000301 0.0000098 0.0000103 + 10 OXYGEN 8.0 -0.0000030 -0.0000385 0.0000660 + 11 CARBON 6.0 0.0000280 -0.0000536 -0.0000394 + 12 CARBON 6.0 -0.0000482 0.0001740 0.0000265 + 13 OXYGEN 8.0 0.0000403 -0.0001513 0.0000233 + 14 HYDROGEN 1.0 0.0000342 0.0000493 -0.0000110 + 15 HYDROGEN 1.0 0.0000650 0.0000535 0.0000438 + 16 HYDROGEN 1.0 0.0000523 0.0000226 -0.0000179 + 17 HYDROGEN 1.0 -0.0000059 -0.0000188 0.0000363 + 18 HYDROGEN 1.0 -0.0000048 -0.0000012 -0.0000097 + 19 HYDROGEN 1.0 0.0000355 0.0000166 -0.0000207 + 20 HYDROGEN 1.0 -0.0000024 -0.0000654 0.0000061 + 21 HYDROGEN 1.0 -0.0000159 0.0000422 0.0000606 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7179152 -0.0000215 + 2 SYM.CRD. 0.8750696 -0.0000159 + 3 SYM.CRD. 0.2253174 0.0000190 + 4 SYM.CRD. -0.7653149 -0.0000055 + 5 SYM.CRD. 1.6757817 -0.0000885 + 6 SYM.CRD. -1.9576859 -0.0000004 + 7 SYM.CRD. 2.2258730 -0.0000006 + 8 SYM.CRD. -0.1654401 -0.0000962 + 9 SYM.CRD. 1.4386262 -0.0000344 + 10 SYM.CRD. 0.8871761 0.0000482 + 11 SYM.CRD. 0.2126879 -0.0000119 + 12 SYM.CRD. 1.1543206 -0.0001135 + 13 SYM.CRD. -2.0460856 -0.0000026 + 14 SYM.CRD. 0.4184560 0.0000220 + 15 SYM.CRD. 1.4952199 0.0000110 + 16 SYM.CRD. 1.8898426 -0.0000322 + 17 SYM.CRD. 2.2179853 -0.0000639 + 18 SYM.CRD. -1.4302926 0.0000570 + 19 SYM.CRD. -0.0138573 -0.0000279 + 20 SYM.CRD. -1.5943960 0.0000201 + 21 SYM.CRD. -1.0549272 -0.0000703 + 22 SYM.CRD. 0.4330836 -0.0000184 + 23 SYM.CRD. -2.0751099 0.0000171 + 24 SYM.CRD. 0.7353690 0.0000621 + 25 SYM.CRD. -0.1921086 0.0000082 + 26 SYM.CRD. -0.3516974 -0.0000061 + 27 SYM.CRD. 1.2754378 0.0000275 + 28 SYM.CRD. 0.1154328 -0.0001162 + 29 SYM.CRD. -0.5367578 0.0000309 + 30 SYM.CRD. -1.2421147 -0.0000217 + 31 SYM.CRD. 0.3983976 -0.0000214 + 32 SYM.CRD. -0.4482721 -0.0000324 + 33 SYM.CRD. 0.3002985 -0.0000254 + 34 SYM.CRD. -0.0181995 0.0000068 + 35 SYM.CRD. -0.7136124 -0.0000026 + 36 SYM.CRD. 0.4881592 -0.0000442 + 37 SYM.CRD. -0.0599316 0.0000363 + 38 SYM.CRD. 0.3050641 -0.0000031 + 39 SYM.CRD. -0.8739577 0.0000166 + 40 SYM.CRD. -0.2240067 -0.0000603 + 41 SYM.CRD. -0.0739354 -0.0000853 + 42 SYM.CRD. 0.3690048 -0.0000231 + 43 SYM.CRD. 0.3528636 -0.0001231 + 44 SYM.CRD. 0.0142584 -0.0000766 + 45 SYM.CRD. 0.3262180 0.0000799 + 46 SYM.CRD. 0.2042676 -0.0000079 + 47 SYM.CRD. 0.0970375 -0.0000046 + 48 SYM.CRD. 1.9908902 0.0000393 + 49 SYM.CRD. 0.3205412 -0.0000707 + 50 SYM.CRD. -0.5064023 0.0000004 + 51 SYM.CRD. -0.9946008 -0.0000260 + 52 SYM.CRD. 0.3557013 0.0000370 + 53 SYM.CRD. 0.7672943 -0.0000357 + 54 SYM.CRD. -0.2410308 0.0000857 + 55 SYM.CRD. -0.1932462 -0.0000069 + 56 SYM.CRD. -0.0860519 0.0000316 + 57 SYM.CRD. 0.3483224 -0.0000450 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001832 RMS GRADIENT = 0.0000713 + + NSERCH: 18 E= -644.6756939896 GRAD. MAX= 0.0001832 R.M.S.= 0.0000713 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000012125 + PREDICTED ENERGY CHANGE WAS -0.0000009430 RATIO= 1.286 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.003775 + RADIUS OF STEP TAKEN= 0.00377 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000146 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0834244154 -0.2001745028 0.3014847649 + CARBON 6.0 0.7850287545 2.0600278713 -0.6128495158 + CARBON 6.0 2.8143225718 0.9338945432 0.0049230012 + CARBON 6.0 2.1603843037 2.0675400505 -0.4569110268 + CARBON 6.0 -3.6163411473 0.9146952481 -0.1166741815 + CARBON 6.0 0.6961963417 -0.2300017817 0.1482623467 + CARBON 6.0 0.0602381722 0.9227105979 -0.3089876032 + OXYGEN 8.0 0.6313491475 -2.4935980839 0.8681062803 + OXYGEN 8.0 -1.9466545294 1.2120402547 1.5992719853 + OXYGEN 8.0 -1.3071640245 -1.5356672281 0.3439203339 + CARBON 6.0 0.0346599379 -1.5051233843 0.4867953987 + CARBON 6.0 -2.2445387128 1.0434408804 0.4438491645 + OXYGEN 8.0 -1.3065616420 0.9789382709 -0.5524088360 + HYDROGEN 1.0 -1.6785589121 -2.3786160316 0.5951544106 + HYDROGEN 1.0 2.5691613441 -1.0857673565 0.6563783025 + HYDROGEN 1.0 0.2595276807 2.9213333769 -0.9707176460 + HYDROGEN 1.0 3.8784254456 0.9340216381 0.1312070028 + HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045926 + HYDROGEN 1.0 -3.7024398494 -0.0320051003 -0.6315470943 + HYDROGEN 1.0 -4.3413517929 0.9740515226 0.6787303100 + HYDROGEN 1.0 -3.7958927975 1.7013500743 -0.8376959578 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231231 1.0705907 + 2 STRETCH 1 6 2.6380253 1.3959830 + 3 STRETCH 1 3 2.6104727 1.3814028 + 4 STRETCH 2 7 2.6124353 1.3824413 + 5 STRETCH 2 4 2.6157358 1.3841879 + 6 STRETCH 2 16 2.0230381 1.0705457 + 7 STRETCH 3 4 2.6226225 1.3878321 + 8 STRETCH 3 17 2.0249740 1.0715702 + 9 STRETCH 4 18 2.0264621 1.0723576 + 10 STRETCH 5 20 2.0369036 1.0778831 + 11 STRETCH 5 12 2.8109341 1.4874824 + 12 STRETCH 5 21 2.0448695 1.0820984 + 13 STRETCH 5 19 2.0429578 1.0810868 + 14 STRETCH 6 11 2.7889757 1.4758625 + 15 STRETCH 6 7 2.6336206 1.3936521 + 16 STRETCH 7 13 2.6256702 1.3894449 + 17 STRETCH 8 11 2.2977998 1.2159434 + 18 STRETCH 9 12 2.2772277 1.2050571 + 19 STRETCH 10 14 1.8042830 0.9547855 + 20 STRETCH 10 11 2.5506665 1.3497547 + 21 STRETCH 12 13 2.5886429 1.3698509 + 22 BEND 1 3 17 2.0946361 120.0138102 + 23 BEND 1 3 4 2.0860161 119.5199159 + 24 BEND 1 6 11 2.0249587 116.0215858 + 25 BEND 1 6 7 2.0621298 118.1513324 + 26 BEND 2 7 13 2.0307855 116.3554389 + 27 BEND 2 4 3 2.0958317 120.0823090 + 28 BEND 2 7 6 2.1098574 120.8859224 + 29 BEND 2 4 18 2.0880161 119.6345076 + 30 BEND 3 1 6 2.1173638 121.3160105 + 31 BEND 3 1 15 2.1062165 120.6773160 + 32 BEND 3 4 18 2.0993363 120.2831104 + 33 BEND 4 3 17 2.1025328 120.4662583 + 34 BEND 4 2 16 2.1188573 121.4015808 + 35 BEND 4 2 7 2.0951347 120.0423773 + 36 BEND 5 12 13 1.9319422 110.6921338 + 37 BEND 5 12 9 2.2160318 126.9692682 + 38 BEND 6 11 8 2.1583533 123.6645338 + 39 BEND 6 7 13 2.1410424 122.6726948 + 40 BEND 6 1 15 2.0596045 118.0066462 + 41 BEND 6 11 10 2.0273688 116.1596748 + 42 BEND 7 13 12 2.1508413 123.2341305 + 43 BEND 7 6 11 2.1960856 125.8264337 + 44 BEND 7 2 16 2.0691864 118.5556461 + 45 BEND 8 11 10 2.0974423 120.1745898 + 46 BEND 9 12 13 2.1348849 122.3198932 + 47 BEND 11 10 14 1.9593199 112.2607583 + 48 BEND 12 5 19 1.9057300 109.1902886 + 49 BEND 12 5 21 1.9189791 109.9494047 + 50 BEND 12 5 20 1.9150310 109.7231968 + 51 BEND 19 5 21 1.8818396 107.8214695 + 52 BEND 19 5 20 1.9242047 110.2488099 + 53 BEND 20 5 21 1.9177739 109.8803480 + 54 TORSION 1 6 7 13 3.0899157 177.0391287 + 55 TORSION 1 3 4 18 -3.1387556 -179.8374474 + 56 TORSION 1 6 7 2 0.0093227 0.5341516 + 57 TORSION 1 3 4 2 0.0045592 0.2612243 + 58 TORSION 1 6 11 10 3.1378652 179.7864352 + 59 TORSION 1 6 11 8 -0.0106944 -0.6127432 + 60 TORSION 2 7 6 11 -3.1269376 -179.1603258 + 61 TORSION 2 4 3 17 -3.1378259 -179.7841829 + 62 TORSION 2 7 13 12 -1.8922549 -108.4182175 + 63 TORSION 3 1 6 7 -0.0049726 -0.2849072 + 64 TORSION 3 4 2 16 -3.1378039 -179.7829205 + 65 TORSION 3 4 2 7 -0.0002639 -0.0151203 + 66 TORSION 3 1 6 11 3.1318089 179.4394332 + 67 TORSION 4 2 7 13 -3.0911142 -177.1077987 + 68 TORSION 4 3 1 15 3.1386416 179.8309158 + 69 TORSION 4 2 7 6 -0.0068213 -0.3908302 + 70 TORSION 4 3 1 6 -0.0018805 -0.1077442 + 71 TORSION 5 12 13 7 -3.0133898 -172.6545187 + 72 TORSION 6 11 10 14 -3.1202607 -178.7777673 + 73 TORSION 6 7 13 12 1.3077567 74.9289382 + 74 TORSION 6 7 2 16 3.1308332 179.3835306 + 75 TORSION 6 1 3 17 3.1405010 179.9374545 + 76 TORSION 7 6 11 10 -0.0089594 -0.5133333 + 77 TORSION 7 6 11 8 3.1256663 179.0874883 + 78 TORSION 7 2 4 18 -3.1401456 -179.9170903 + 79 TORSION 7 6 1 15 3.1376630 179.7748460 + 80 TORSION 7 13 12 9 0.1538896 8.8172255 + 81 TORSION 8 11 10 14 0.0280395 1.6065425 + 82 TORSION 9 12 5 19 -2.1313458 -122.1171189 + 83 TORSION 9 12 5 21 2.0905320 119.7786627 + 84 TORSION 9 12 5 20 -0.0206177 -1.1813055 + 85 TORSION 11 6 1 15 -0.0087408 -0.5008135 + 86 TORSION 11 6 7 13 -0.0463446 -2.6553487 + 87 TORSION 13 12 5 19 1.0374167 59.4395988 + 88 TORSION 13 12 5 21 -1.0238908 -58.6646196 + 89 TORSION 13 12 5 20 -3.1350405 -179.6245878 + 90 TORSION 13 7 2 16 0.0465403 2.6665621 + 91 TORSION 15 1 3 17 -0.0021622 -0.1238855 + 92 TORSION 16 2 4 18 0.0054997 0.3151094 + 93 TORSION 17 3 4 18 0.0020446 0.1171454 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623094 * 1.3814028 * 2.3924081 * 5.8228102 + 2 CARB 2.7623094 * 0.0000000 2.4016354 * 1.3841879 * 4.5749354 + 3 CARB 1.3814028 * 2.4016354 * 0.0000000 1.3878321 * 6.4318419 + 4 CARB 2.3924081 * 1.3841879 * 1.3878321 * 0.0000000 5.9004550 + 5 CARB 5.8228102 4.5749354 6.4318419 5.9004550 0.0000000 + 6 CARB 1.3959830 * 2.4148330 * 2.4210864 * 2.7908385 * 4.4697318 + 7 CARB 2.3930796 * 1.3824413 * 2.7719390 * 2.3964828 * 3.6816143 + 8 OXYG 2.7729721 * 4.7908618 4.1542947 4.9897495 5.5343589 + 9 OXYG 4.4631982 3.6158897 5.0285402 4.6719949 2.4126207 * + 10 OXYG 3.6443698 4.2686886 4.8166696 5.0644175 3.3983411 + 11 CARB 2.4361173 * 3.8055980 3.7292806 4.2630048 4.4214824 + 12 CARB 4.5053426 3.3657600 5.0790485 4.6112357 1.4874824 * + 13 OXYG 3.6893694 2.3552406 * 4.1586457 3.6350912 2.3513981 * + 14 HYDR 4.3571055 5.2182466 5.6131171 5.9676319 3.8868495 + 15 HYDR 1.0705907 * 3.8327661 2.1362425 * 3.3689552 6.5467474 + 16 HYDR 3.8326113 1.0705457 * 3.3806456 2.1462097 * 4.4472852 + 17 HYDR 2.1301230 * 3.3749983 1.0715702 * 2.1406569 * 7.4988896 + 18 HYDR 3.3670436 2.1292818 * 2.1393925 * 1.0723576 * 6.6774789 + 19 HYDR 5.8630244 4.9511944 6.6186289 6.2298712 1.0810868 * + 20 HYDR 6.5420846 5.3969714 7.1874407 6.6901398 1.0778831 * + 21 HYDR 6.2833032 4.6004400 6.7077524 5.9796596 1.0820984 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959830 * 2.3930796 * 2.7729721 * 4.4631982 3.6443698 + 2 CARB 2.4148330 * 1.3824413 * 4.7908618 3.6158897 4.2686886 + 3 CARB 2.4210864 * 2.7719390 * 4.1542947 5.0285402 4.8166696 + 4 CARB 2.7908385 * 2.3964828 * 4.9897495 4.6719949 5.0644175 + 5 CARB 4.4697318 3.6816143 5.5343589 2.4126207 * 3.3983411 + 6 CARB 0.0000000 1.3936521 * 2.3761836 * 3.3420914 2.3992701 * + 7 CARB 1.3936521 * 0.0000000 3.6582623 2.7843823 * 2.8878537 * + 8 OXYG 2.3761836 * 3.6582623 0.0000000 4.5730145 2.2249125 * + 9 OXYG 3.3420914 2.7843823 * 4.5730145 0.0000000 3.0878394 + 10 OXYG 2.3992701 * 2.8878537 * 2.2249125 * 3.0878394 0.0000000 + 11 CARB 1.4758625 * 2.5550543 * 1.2159434 * 3.5420601 1.3497547 * + 12 CARB 3.2182216 2.4276193 * 4.5783588 1.2050571 * 2.7459890 * + 13 OXYG 2.4420311 * 1.3894449 * 4.2227799 2.2569417 * 2.6695781 * + 14 HYDR 3.2335303 3.8392246 2.3288192 * 3.7380396 0.9547855 * + 15 HYDR 2.1209702 * 3.3556833 2.4045649 * 5.1537910 3.9148357 + 16 HYDR 3.3724930 2.1147331 * 5.7307074 3.7939122 4.9038404 + 17 HYDR 3.3884839 3.8434949 4.7786088 6.0136566 5.7476037 + 18 HYDR 3.8631708 3.3653915 6.0379913 5.4799414 6.1169028 + 19 HYDR 4.4716111 3.8952885 5.2048177 3.0995136 2.9916355 * + 20 HYDR 5.2065374 4.5113431 6.0653287 2.5765501 * 3.9518453 + 21 HYDR 4.9880957 3.9693271 6.3330737 3.0980508 4.2506786 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4361173 * 4.5053426 3.6893694 4.3571055 1.0705907 * + 2 CARB 3.8055980 3.3657600 2.3552406 * 5.2182466 3.8327661 + 3 CARB 3.7292806 5.0790485 4.1586457 5.6131171 2.1362425 * + 4 CARB 4.2630048 4.6112357 3.6350912 5.9676319 3.3689552 + 5 CARB 4.4214824 1.4874824 * 2.3513981 * 3.8868495 6.5467474 + 6 CARB 1.4758625 * 3.2182216 2.4420311 * 3.2335303 2.1209702 * + 7 CARB 2.5550543 * 2.4276193 * 1.3894449 * 3.8392246 3.3556833 + 8 OXYG 1.2159434 * 4.5783588 4.2227799 2.3288192 * 2.4045649 * + 9 OXYG 3.5420601 1.2050571 * 2.2569417 * 3.7380396 5.1537910 + 10 OXYG 1.3497547 * 2.7459890 * 2.6695781 * 0.9547855 * 3.9148357 + 11 CARB 0.0000000 3.4193231 3.0082193 1.9260971 * 2.5745515 * + 12 CARB 3.4193231 0.0000000 1.3698509 * 3.4718439 5.2678653 + 13 OXYG 3.0082193 1.3698509 * 0.0000000 3.5676959 4.5547123 + 14 HYDR 1.9260971 * 3.4718439 3.5676959 0.0000000 4.4405330 + 15 HYDR 2.5745515 * 5.2678653 4.5547123 4.4405330 0.0000000 + 16 HYDR 4.6656649 3.4347966 2.5299243 * 5.8564152 4.9029282 + 17 HYDR 4.5662244 6.1319171 5.2300516 6.4860536 2.4636406 * + 18 HYDR 5.3351414 5.4359259 4.4833794 7.0289647 4.2615599 + 19 HYDR 4.1697341 2.1067835 * 2.6016344 * 3.3327876 6.4886168 + 20 HYDR 5.0331527 2.1110682 * 3.2750082 4.2822693 7.2110017 + 21 HYDR 5.1680638 2.1170503 * 2.6076881 * 4.8147987 7.1073339 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326113 2.1301230 * 3.3670436 5.8630244 6.5420846 + 2 CARB 1.0705457 * 3.3749983 2.1292818 * 4.9511944 5.3969714 + 3 CARB 3.3806456 1.0715702 * 2.1393925 * 6.6186289 7.1874407 + 4 CARB 2.1462097 * 2.1406569 * 1.0723576 * 6.2298712 6.6901398 + 5 CARB 4.4472852 7.4988896 6.6774789 1.0810868 * 1.0778831 * + 6 CARB 3.3724930 3.3884839 3.8631708 4.4716111 5.2065374 + 7 CARB 2.1147331 * 3.8434949 3.3653915 3.8952885 4.5113431 + 8 OXYG 5.7307074 4.7786088 6.0379913 5.2048177 6.0653287 + 9 OXYG 3.7939122 6.0136566 5.4799414 3.0995136 2.5765501 * + 10 OXYG 4.9038404 5.7476037 6.1169028 2.9916355 * 3.9518453 + 11 CARB 4.6656649 4.5662244 5.3351414 4.1697341 5.0331527 + 12 CARB 3.4347966 6.1319171 5.4359259 2.1067835 * 2.1110682 * + 13 OXYG 2.5299243 * 5.2300516 4.4833794 2.6016344 * 3.2750082 + 14 HYDR 5.8564152 6.4860536 7.0289647 3.3327876 4.2822693 + 15 HYDR 4.9029282 2.4636406 * 4.2615599 6.4886168 7.2110017 + 16 HYDR 0.0000000 4.2731800 2.4722948 * 4.9532244 5.2612429 + 17 HYDR 4.2731800 0.0000000 2.4719143 * 7.6801380 8.2380897 + 18 HYDR 2.4722948 * 2.4719143 * 0.0000000 7.0791841 7.4570656 + 19 HYDR 4.9532244 7.6801380 7.0791841 0.0000000 1.7712101 * + 20 HYDR 5.2612429 8.2380897 7.4570656 1.7712101 * 0.0000000 + 21 HYDR 4.2370378 7.7732057 6.6328000 1.7480706 * 1.7680603 * + + 21 HYDR + + 1 CARB 6.2833032 + 2 CARB 4.6004400 + 3 CARB 6.7077524 + 4 CARB 5.9796596 + 5 CARB 1.0820984 * + 6 CARB 4.9880957 + 7 CARB 3.9693271 + 8 OXYG 6.3330737 + 9 OXYG 3.0980508 + 10 OXYG 4.2506786 + 11 CARB 5.1680638 + 12 CARB 2.1170503 * + 13 OXYG 2.6076881 * + 14 HYDR 4.8147987 + 15 HYDR 7.1073339 + 16 HYDR 4.2370378 + 17 HYDR 7.7732057 + 18 HYDR 6.6328000 + 19 HYDR 1.7480706 * + 20 HYDR 1.7680603 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 316.9 ( 5.3 MIN) + TOTAL WALL CLOCK TIME= 317.1 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 317.0 ( 5.3 MIN) + TOTAL WALL CLOCK TIME= 317.1 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756918214 -644.6756918214 0.000518420 0.000197453 0.000000000 0.000000000 26075570 590503 + 2 1 0 -644.6756941807 -0.0000023593 0.000276635 0.000075496 0.000000000 0.000000000 21521213 797199 + 3 2 0 -644.6756944894 -0.0000003087 0.000042691 0.000015722 0.000000000 0.000000000 20505888 822925 + 4 3 0 -644.6756945001 -0.0000000107 0.000021720 0.000009815 0.000000000 0.000000000 18724482 864786 + 5 4 0 -644.6756945045 -0.0000000045 0.000007633 0.000002135 0.000000000 0.000000000 17855052 886338 + 6 5 0 -644.6756945051 -0.0000000006 0.000004002 0.000000860 0.000000000 0.000000000 16525014 913963 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.1 SECONDS ( 1.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756945051 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.18 TOTAL CPU TIME = 326.2 ( 5.4 MIN) + TOTAL WALL CLOCK TIME= 326.3 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 326.4 ( 5.4 MIN) + TOTAL WALL CLOCK TIME= 326.5 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.40 TOTAL CPU TIME = 329.8 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 329.9 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 19 ENERGY= -644.6756945 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000264 -0.0000479 -0.0000872 + 2 CARBON 6.0 -0.0000294 -0.0000195 0.0000105 + 3 CARBON 6.0 -0.0000005 0.0000541 -0.0000260 + 4 CARBON 6.0 0.0000431 -0.0000208 0.0000461 + 5 CARBON 6.0 0.0000338 -0.0000044 -0.0000621 + 6 CARBON 6.0 0.0000327 0.0000365 0.0001401 + 7 CARBON 6.0 0.0000069 0.0000052 -0.0001366 + 8 OXYGEN 8.0 0.0000389 -0.0000647 -0.0000510 + 9 OXYGEN 8.0 -0.0000104 0.0000171 -0.0000277 + 10 OXYGEN 8.0 0.0000186 0.0000750 0.0000372 + 11 CARBON 6.0 -0.0000302 0.0000270 -0.0000243 + 12 CARBON 6.0 0.0000035 0.0001055 0.0000054 + 13 OXYGEN 8.0 -0.0000037 -0.0001136 0.0000666 + 14 HYDROGEN 1.0 -0.0000326 -0.0000541 0.0000072 + 15 HYDROGEN 1.0 -0.0000062 0.0000133 0.0000438 + 16 HYDROGEN 1.0 0.0000045 -0.0000029 -0.0000185 + 17 HYDROGEN 1.0 -0.0000030 -0.0000010 0.0000362 + 18 HYDROGEN 1.0 -0.0000098 0.0000038 -0.0000174 + 19 HYDROGEN 1.0 0.0000076 0.0000079 -0.0000140 + 20 HYDROGEN 1.0 -0.0000014 -0.0000650 0.0000084 + 21 HYDROGEN 1.0 -0.0000360 0.0000487 0.0000632 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7179461 -0.0000387 + 2 SYM.CRD. 0.8749747 -0.0000020 + 3 SYM.CRD. 0.2250470 -0.0000099 + 4 SYM.CRD. -0.7658588 -0.0000411 + 5 SYM.CRD. 1.6761444 0.0000096 + 6 SYM.CRD. -1.9572043 -0.0000275 + 7 SYM.CRD. 2.2264841 0.0000002 + 8 SYM.CRD. -0.1652180 -0.0000746 + 9 SYM.CRD. 1.4386672 0.0000302 + 10 SYM.CRD. 0.8869511 -0.0000201 + 11 SYM.CRD. 0.2127260 0.0000100 + 12 SYM.CRD. 1.1547245 -0.0000504 + 13 SYM.CRD. -2.0461607 -0.0000503 + 14 SYM.CRD. 0.4183535 -0.0000059 + 15 SYM.CRD. 1.4951014 -0.0000208 + 16 SYM.CRD. 1.8899837 -0.0000194 + 17 SYM.CRD. 2.2177844 -0.0000814 + 18 SYM.CRD. -1.4303069 0.0000710 + 19 SYM.CRD. -0.0136247 -0.0000287 + 20 SYM.CRD. -1.5945281 0.0000349 + 21 SYM.CRD. -1.0546500 0.0000020 + 22 SYM.CRD. 0.4329344 -0.0000395 + 23 SYM.CRD. -2.0750821 0.0000235 + 24 SYM.CRD. 0.7349946 0.0000189 + 25 SYM.CRD. -0.1919496 0.0000251 + 26 SYM.CRD. -0.3517217 -0.0000095 + 27 SYM.CRD. 1.2753539 0.0000184 + 28 SYM.CRD. 0.1162095 -0.0000476 + 29 SYM.CRD. -0.5363892 -0.0000667 + 30 SYM.CRD. -1.2421364 -0.0000555 + 31 SYM.CRD. 0.3980516 0.0000065 + 32 SYM.CRD. -0.4478448 -0.0000584 + 33 SYM.CRD. 0.3004841 0.0000149 + 34 SYM.CRD. -0.0181099 -0.0000253 + 35 SYM.CRD. -0.7131455 -0.0000386 + 36 SYM.CRD. 0.4884482 0.0000397 + 37 SYM.CRD. -0.0599638 -0.0000265 + 38 SYM.CRD. 0.3050656 -0.0000169 + 39 SYM.CRD. -0.8737905 0.0000032 + 40 SYM.CRD. -0.2237844 0.0000167 + 41 SYM.CRD. -0.0737643 -0.0000094 + 42 SYM.CRD. 0.3690336 -0.0000001 + 43 SYM.CRD. 0.3531332 -0.0000250 + 44 SYM.CRD. 0.0144630 -0.0000167 + 45 SYM.CRD. 0.3260205 0.0000416 + 46 SYM.CRD. 0.2041935 -0.0000284 + 47 SYM.CRD. 0.0970753 0.0000061 + 48 SYM.CRD. 1.9908585 0.0000268 + 49 SYM.CRD. 0.3209350 -0.0000382 + 50 SYM.CRD. -0.5064099 -0.0000089 + 51 SYM.CRD. -0.9946058 -0.0000415 + 52 SYM.CRD. 0.3554682 0.0000166 + 53 SYM.CRD. 0.7672285 -0.0000275 + 54 SYM.CRD. -0.2414774 0.0000475 + 55 SYM.CRD. -0.1931805 0.0000061 + 56 SYM.CRD. -0.0857770 0.0000321 + 57 SYM.CRD. 0.3481674 -0.0000465 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001401 RMS GRADIENT = 0.0000461 + + NSERCH: 19 E= -644.6756945051 GRAD. MAX= 0.0001401 R.M.S.= 0.0000461 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000005156 + PREDICTED ENERGY CHANGE WAS -0.0000003891 RATIO= 1.325 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.002649 + RADIUS OF STEP TAKEN= 0.00265 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000078 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0835554473 -0.2000857165 0.3015387844 + CARBON 6.0 0.7850942109 2.0600542719 -0.6129242891 + CARBON 6.0 2.8143812543 0.9338194349 0.0046950051 + CARBON 6.0 2.1603713238 2.0674956198 -0.4572405383 + CARBON 6.0 -3.6164612675 0.9154303867 -0.1167533158 + CARBON 6.0 0.6962139606 -0.2299102534 0.1483409723 + CARBON 6.0 0.0602638705 0.9226811092 -0.3088767676 + OXYGEN 8.0 0.6313531176 -2.4933486445 0.8686661701 + OXYGEN 8.0 -1.9468507732 1.2111342707 1.5994044100 + OXYGEN 8.0 -1.3070457298 -1.5357483458 0.3434610140 + CARBON 6.0 0.0346921961 -1.5050330349 0.4869709609 + CARBON 6.0 -2.2445880255 1.0430977785 0.4438622774 + OXYGEN 8.0 -1.3065531176 0.9791015780 -0.5523007559 + HYDROGEN 1.0 -1.6784294741 -2.3786427903 0.5945348726 + HYDROGEN 1.0 2.5689476601 -1.0858993533 0.6563543943 + HYDROGEN 1.0 0.2592908900 2.9211808503 -0.9707829355 + HYDROGEN 1.0 3.8785171436 0.9340966359 0.1307002193 + HYDROGEN 1.0 2.7160551143 2.9536015777 -0.6938403517 + HYDROGEN 1.0 -3.7034942474 -0.0311774837 -0.6316716611 + HYDROGEN 1.0 -4.3414089085 0.9754466392 0.6786531455 + HYDROGEN 1.0 -3.7953392115 1.7021954691 -0.8378309551 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231240 1.0705912 + 2 STRETCH 1 6 2.6382331 1.3960929 + 3 STRETCH 1 3 2.6102606 1.3812905 + 4 STRETCH 2 7 2.6126387 1.3825490 + 5 STRETCH 2 4 2.6155336 1.3840809 + 6 STRETCH 2 16 2.0230405 1.0705470 + 7 STRETCH 3 4 2.6227975 1.3879248 + 8 STRETCH 3 17 2.0249740 1.0715701 + 9 STRETCH 4 18 2.0264593 1.0723562 + 10 STRETCH 5 20 2.0368954 1.0778787 + 11 STRETCH 5 12 2.8109476 1.4874895 + 12 STRETCH 5 21 2.0448805 1.0821042 + 13 STRETCH 5 19 2.0429870 1.0811023 + 14 STRETCH 6 11 2.7890073 1.4758792 + 15 STRETCH 6 7 2.6334045 1.3935377 + 16 STRETCH 7 13 2.6257178 1.3894701 + 17 STRETCH 8 11 2.2977570 1.2159207 + 18 STRETCH 9 12 2.2772267 1.2050566 + 19 STRETCH 10 14 1.8041045 0.9546911 + 20 STRETCH 10 11 2.5506395 1.3497404 + 21 STRETCH 12 13 2.5885423 1.3697977 + 22 BEND 1 3 17 2.0948114 120.0238530 + 23 BEND 1 3 4 2.0860269 119.5205353 + 24 BEND 1 6 11 2.0249389 116.0204510 + 25 BEND 1 6 7 2.0621616 118.1531538 + 26 BEND 2 7 13 2.0306208 116.3460027 + 27 BEND 2 4 3 2.0958531 120.0835385 + 28 BEND 2 7 6 2.1098493 120.8854575 + 29 BEND 2 4 18 2.0880773 119.6380151 + 30 BEND 3 1 6 2.1173281 121.3139631 + 31 BEND 3 1 15 2.1066334 120.7012041 + 32 BEND 3 4 18 2.0992536 120.2783713 + 33 BEND 4 3 17 2.1023467 120.4555943 + 34 BEND 4 2 16 2.1191759 121.4198354 + 35 BEND 4 2 7 2.0951140 120.0411898 + 36 BEND 5 12 13 1.9320816 110.7001241 + 37 BEND 5 12 9 2.2158465 126.9586529 + 38 BEND 6 11 8 2.1583534 123.6645382 + 39 BEND 6 7 13 2.1412115 122.6823809 + 40 BEND 6 1 15 2.0592230 117.9847844 + 41 BEND 6 11 10 2.0273199 116.1568754 + 42 BEND 7 13 12 2.1509173 123.2384856 + 43 BEND 7 6 11 2.1960737 125.8257563 + 44 BEND 7 2 16 2.0688881 118.5385591 + 45 BEND 8 11 10 2.0974898 120.1773125 + 46 BEND 9 12 13 2.1349157 122.3216591 + 47 BEND 11 10 14 1.9593307 112.2613793 + 48 BEND 12 5 19 1.9059395 109.2022893 + 49 BEND 12 5 21 1.9189889 109.9499671 + 50 BEND 12 5 20 1.9149448 109.7182530 + 51 BEND 19 5 21 1.8817085 107.8139555 + 52 BEND 19 5 20 1.9241868 110.2477823 + 53 BEND 20 5 21 1.9177914 109.8813541 + 54 TORSION 1 6 7 13 3.0899330 177.0401183 + 55 TORSION 1 3 4 18 -3.1387605 -179.8377271 + 56 TORSION 1 6 7 2 0.0094219 0.5398338 + 57 TORSION 1 3 4 2 0.0045779 0.2622971 + 58 TORSION 1 6 11 10 3.1384413 179.8194428 + 59 TORSION 1 6 11 8 -0.0103250 -0.5915802 + 60 TORSION 2 7 6 11 -3.1268759 -179.1567929 + 61 TORSION 2 4 3 17 -3.1378506 -179.7855941 + 62 TORSION 2 7 13 12 -1.8928918 -108.4547096 + 63 TORSION 3 1 6 7 -0.0051981 -0.2978299 + 64 TORSION 3 4 2 16 -3.1378451 -179.7852789 + 65 TORSION 3 4 2 7 -0.0004066 -0.0232941 + 66 TORSION 3 1 6 11 3.1316172 179.4284501 + 67 TORSION 4 2 7 13 -3.0909660 -177.0993092 + 68 TORSION 4 3 1 15 3.1384563 179.8203025 + 69 TORSION 4 2 7 6 -0.0067391 -0.3861227 + 70 TORSION 4 3 1 6 -0.0017123 -0.0981071 + 71 TORSION 5 12 13 7 -3.0138966 -172.6835559 + 72 TORSION 6 11 10 14 -3.1205203 -178.7926409 + 73 TORSION 6 7 13 12 1.3071937 74.8966823 + 74 TORSION 6 7 2 16 3.1308182 179.3826695 + 75 TORSION 6 1 3 17 3.1407126 179.9495741 + 76 TORSION 7 6 11 10 -0.0083463 -0.4782090 + 77 TORSION 7 6 11 8 3.1260726 179.1107681 + 78 TORSION 7 2 4 18 -3.1402647 -179.9239122 + 79 TORSION 7 6 1 15 3.1377811 179.7816141 + 80 TORSION 7 13 12 9 0.1539688 8.8217615 + 81 TORSION 8 11 10 14 0.0279791 1.6030831 + 82 TORSION 9 12 5 19 -2.1309782 -122.0960583 + 83 TORSION 9 12 5 21 2.0909281 119.8013582 + 84 TORSION 9 12 5 20 -0.0201945 -1.1570586 + 85 TORSION 11 6 1 15 -0.0085889 -0.4921060 + 86 TORSION 11 6 7 13 -0.0463648 -2.6565084 + 87 TORSION 13 12 5 19 1.0383997 59.4959187 + 88 TORSION 13 12 5 21 -1.0228793 -58.6066647 + 89 TORSION 13 12 5 20 -3.1340019 -179.5650815 + 90 TORSION 13 7 2 16 0.0465913 2.6694830 + 91 TORSION 15 1 3 17 -0.0023041 -0.1320162 + 92 TORSION 16 2 4 18 0.0054821 0.3141030 + 93 TORSION 17 3 4 18 0.0019963 0.1143818 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623318 * 1.3812905 * 2.3923988 * 5.8231894 + 2 CARB 2.7623318 * 0.0000000 2.4016379 * 1.3840809 * 4.5749361 + 3 CARB 1.3812905 * 2.4016379 * 0.0000000 1.3879248 * 6.4320155 + 4 CARB 2.3923988 * 1.3840809 * 1.3879248 * 0.0000000 5.9004221 + 5 CARB 5.8231894 4.5749361 6.4320155 5.9004221 0.0000000 + 6 CARB 1.3960929 * 2.4148213 * 2.4210604 * 2.7907991 * 4.4700389 + 7 CARB 2.3930987 * 1.3825490 * 2.7719332 * 2.3964689 * 3.6817485 + 8 OXYG 2.7730092 * 4.7908480 4.1542194 4.9897120 5.5348670 + 9 OXYG 4.4632019 3.6164329 5.0288500 4.6725172 2.4125168 * + 10 OXYG 3.6444380 4.2686671 4.8166054 5.0643332 3.3990402 + 11 CARB 2.4362088 * 3.8056169 3.7292443 4.2629811 4.4219959 + 12 CARB 4.5053953 3.3660025 5.0791712 4.6114037 1.4874895 * + 13 OXYG 3.6894933 2.3552330 * 4.1586530 3.6349970 2.3514743 * + 14 HYDR 4.3571193 5.2181355 5.6129908 5.9674760 3.8875206 + 15 HYDR 1.0705912 * 3.8327830 2.1363899 * 3.3691139 6.5469306 + 16 HYDR 3.8326295 1.0705470 * 3.3807764 2.1463017 * 4.4467804 + 17 HYDR 2.1301274 * 3.3749109 1.0715701 * 2.1406290 * 7.4990855 + 18 HYDR 3.3669837 2.1292215 * 2.1394251 * 1.0723562 * 6.6774198 + 19 HYDR 5.8642438 4.9518712 6.6195833 6.2305517 1.0811023 * + 20 HYDR 6.5424964 5.3968120 7.1875785 6.6899904 1.0778787 * + 21 HYDR 6.2831711 4.5998931 6.7073584 5.9790285 1.0821042 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3960929 * 2.3930987 * 2.7730092 * 4.4632019 3.6444380 + 2 CARB 2.4148213 * 1.3825490 * 4.7908480 3.6164329 4.2686671 + 3 CARB 2.4210604 * 2.7719332 * 4.1542194 5.0288500 4.8166054 + 4 CARB 2.7907991 * 2.3964689 * 4.9897120 4.6725172 5.0643332 + 5 CARB 4.4700389 3.6817485 5.5348670 2.4125168 * 3.3990402 + 6 CARB 0.0000000 1.3935377 * 2.3761794 * 3.3418536 2.3992362 * + 7 CARB 1.3935377 * 0.0000000 3.6581429 2.7844661 * 2.8877250 * + 8 OXYG 2.3761794 * 3.6581429 0.0000000 4.5721228 2.2249110 * + 9 OXYG 3.3418536 2.7844661 * 4.5721228 0.0000000 3.0874113 + 10 OXYG 2.3992362 * 2.8877250 * 2.2249110 * 3.0874113 0.0000000 + 11 CARB 1.4758792 * 2.5549606 * 1.2159207 * 3.5414101 1.3497404 * + 12 CARB 3.2181048 2.4276446 * 4.5779853 1.2050566 * 2.7458174 * + 13 OXYG 2.4420656 * 1.3894701 * 4.2228590 2.2569128 * 2.6696179 * + 14 HYDR 3.2334304 3.8390033 2.3288197 * 3.7374205 0.9546911 * + 15 HYDR 2.1208316 * 3.3555269 2.4042176 * 5.1534593 3.9145359 + 16 HYDR 3.3723457 2.1146472 * 5.7305439 3.7943620 4.9035564 + 17 HYDR 3.3885508 3.8434901 4.7787079 6.0140463 5.7476485 + 18 HYDR 3.8631302 3.3654215 6.0379364 5.4806802 6.1168290 + 19 HYDR 4.4727337 3.8961414 5.2061696 3.0994895 2.9929221 * + 20 HYDR 5.2068955 4.5113992 6.0660537 2.5762842 * 3.9529500 + 21 HYDR 4.9879472 3.9690188 6.3332715 3.0980908 4.2510393 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362088 * 4.5053953 3.6894933 4.3571193 1.0705912 * + 2 CARB 3.8056169 3.3660025 2.3552330 * 5.2181355 3.8327830 + 3 CARB 3.7292443 5.0791712 4.1586530 5.6129908 2.1363899 * + 4 CARB 4.2629811 4.6114037 3.6349970 5.9674760 3.3691139 + 5 CARB 4.4219959 1.4874895 * 2.3514743 * 3.8875206 6.5469306 + 6 CARB 1.4758792 * 3.2181048 2.4420656 * 3.2334304 2.1208316 * + 7 CARB 2.5549606 * 2.4276446 * 1.3894701 * 3.8390033 3.3555269 + 8 OXYG 1.2159207 * 4.5779853 4.2228590 2.3288197 * 2.4042176 * + 9 OXYG 3.5414101 1.2050566 * 2.2569128 * 3.7374205 5.1534593 + 10 OXYG 1.3497404 * 2.7458174 * 2.6696179 * 0.9546911 * 3.9145359 + 11 CARB 0.0000000 3.4190565 3.0083134 1.9260192 * 2.5742600 * + 12 CARB 3.4190565 0.0000000 1.3697977 * 3.4715337 5.2676283 + 13 OXYG 3.0083134 1.3697977 * 0.0000000 3.5676282 4.5546221 + 14 HYDR 1.9260192 * 3.4715337 3.5676282 0.0000000 4.4401824 + 15 HYDR 2.5742600 * 5.2676283 4.5546221 4.4401824 0.0000000 + 16 HYDR 4.6654968 3.4347965 2.5295586 * 5.8560320 4.9029361 + 17 HYDR 4.5663194 6.1320770 5.2300544 6.4860651 2.4640756 * + 18 HYDR 5.3351143 5.4362094 4.4833091 7.0288147 4.2617173 + 19 HYDR 4.1710490 2.1069523 * 2.6023624 * 3.3339261 6.4896053 + 20 HYDR 5.0338636 2.1110095 * 3.2749978 4.2835092 7.2112878 + 21 HYDR 5.1682256 2.1170679 * 2.6073835 * 4.8152071 7.1070535 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326295 2.1301274 * 3.3669837 5.8642438 6.5424964 + 2 CARB 1.0705470 * 3.3749109 2.1292215 * 4.9518712 5.3968120 + 3 CARB 3.3807764 1.0715701 * 2.1394251 * 6.6195833 7.1875785 + 4 CARB 2.1463017 * 2.1406290 * 1.0723562 * 6.2305517 6.6899904 + 5 CARB 4.4467804 7.4990855 6.6774198 1.0811023 * 1.0778787 * + 6 CARB 3.3723457 3.3885508 3.8631302 4.4727337 5.2068955 + 7 CARB 2.1146472 * 3.8434901 3.3654215 3.8961414 4.5113992 + 8 OXYG 5.7305439 4.7787079 6.0379364 5.2061696 6.0660537 + 9 OXYG 3.7943620 6.0140463 5.4806802 3.0994895 2.5762842 * + 10 OXYG 4.9035564 5.7476485 6.1168290 2.9929221 * 3.9529500 + 11 CARB 4.6654968 4.5663194 5.3351143 4.1710490 5.0338636 + 12 CARB 3.4347965 6.1320770 5.4362094 2.1069523 * 2.1110095 * + 13 OXYG 2.5295586 * 5.2300544 4.4833091 2.6023624 * 3.2749978 + 14 HYDR 5.8560320 6.4860651 7.0288147 3.3339261 4.2835092 + 15 HYDR 4.9029361 2.4640756 * 4.2617173 6.4896053 7.2112878 + 16 HYDR 0.0000000 4.2732385 2.4725369 * 4.9532900 5.2605094 + 17 HYDR 4.2732385 0.0000000 2.4717575 * 7.6811367 8.2382733 + 18 HYDR 2.4725369 * 2.4717575 * 0.0000000 7.0797871 7.4568515 + 19 HYDR 4.9532900 7.6811367 7.0797871 0.0000000 1.7712082 * + 20 HYDR 5.2605094 8.2382733 7.4568515 1.7712082 * 0.0000000 + 21 HYDR 4.2359918 7.7727794 6.6321193 1.7480043 * 1.7680724 * + + 21 HYDR + + 1 CARB 6.2831711 + 2 CARB 4.5998931 + 3 CARB 6.7073584 + 4 CARB 5.9790285 + 5 CARB 1.0821042 * + 6 CARB 4.9879472 + 7 CARB 3.9690188 + 8 OXYG 6.3332715 + 9 OXYG 3.0980908 + 10 OXYG 4.2510393 + 11 CARB 5.1682256 + 12 CARB 2.1170679 * + 13 OXYG 2.6073835 * + 14 HYDR 4.8152071 + 15 HYDR 7.1070535 + 16 HYDR 4.2359918 + 17 HYDR 7.7727794 + 18 HYDR 6.6321193 + 19 HYDR 1.7480043 * + 20 HYDR 1.7680724 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 329.8 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 329.9 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 329.8 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 329.9 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756940083 -644.6756940083 0.000214484 0.000083573 0.000000000 0.000000000 26075385 590519 + 2 1 0 -644.6756947713 -0.0000007631 0.000114845 0.000037504 0.000000000 0.000000000 20938847 811436 + 3 2 0 -644.6756948695 -0.0000000981 0.000021720 0.000008527 0.000000000 0.000000000 19784836 839196 + 4 3 0 -644.6756948733 -0.0000000038 0.000010538 0.000005346 0.000000000 0.000000000 18131451 878606 + 5 4 0 -644.6756948751 -0.0000000018 0.000006033 0.000001657 0.000000000 0.000000000 17382326 897214 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 1.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756948751 AFTER 5 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 7.82 TOTAL CPU TIME = 337.6 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 337.7 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.28 TOTAL CPU TIME = 337.9 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 338.0 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.53 TOTAL CPU TIME = 341.4 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 341.5 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 20 ENERGY= -644.6756949 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001002 0.0000351 -0.0000610 + 2 CARBON 6.0 0.0000815 0.0000473 0.0000085 + 3 CARBON 6.0 -0.0000277 -0.0000303 -0.0000054 + 4 CARBON 6.0 -0.0000190 -0.0000053 0.0000234 + 5 CARBON 6.0 0.0000365 0.0000163 -0.0000376 + 6 CARBON 6.0 -0.0000150 0.0000730 0.0000962 + 7 CARBON 6.0 0.0000058 -0.0000803 -0.0001008 + 8 OXYGEN 8.0 0.0000282 -0.0000365 -0.0000678 + 9 OXYGEN 8.0 -0.0000296 0.0000446 -0.0000456 + 10 OXYGEN 8.0 -0.0000125 -0.0000021 0.0000622 + 11 CARBON 6.0 -0.0000394 -0.0000141 0.0000083 + 12 CARBON 6.0 0.0000392 0.0000229 -0.0000031 + 13 OXYGEN 8.0 -0.0000285 -0.0000813 0.0000784 + 14 HYDROGEN 1.0 0.0000125 0.0000331 -0.0000223 + 15 HYDROGEN 1.0 -0.0000501 -0.0000146 0.0000336 + 16 HYDROGEN 1.0 -0.0000276 -0.0000205 -0.0000157 + 17 HYDROGEN 1.0 -0.0000025 0.0000154 0.0000280 + 18 HYDROGEN 1.0 -0.0000079 0.0000012 -0.0000165 + 19 HYDROGEN 1.0 -0.0000054 0.0000101 -0.0000254 + 20 HYDROGEN 1.0 0.0000034 -0.0000595 0.0000094 + 21 HYDROGEN 1.0 -0.0000421 0.0000453 0.0000534 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7180561 -0.0000265 + 2 SYM.CRD. 0.8749513 -0.0000011 + 3 SYM.CRD. 0.2248730 -0.0000247 + 4 SYM.CRD. -0.7660021 -0.0000510 + 5 SYM.CRD. 1.6763454 0.0000570 + 6 SYM.CRD. -1.9569236 -0.0000049 + 7 SYM.CRD. 2.2266871 -0.0000309 + 8 SYM.CRD. -0.1648367 -0.0000458 + 9 SYM.CRD. 1.4386322 0.0000026 + 10 SYM.CRD. 0.8868607 -0.0000459 + 11 SYM.CRD. 0.2126887 0.0000098 + 12 SYM.CRD. 1.1551722 -0.0000137 + 13 SYM.CRD. -2.0460604 -0.0000543 + 14 SYM.CRD. 0.4183108 -0.0000210 + 15 SYM.CRD. 1.4950528 -0.0000348 + 16 SYM.CRD. 1.8901661 -0.0000067 + 17 SYM.CRD. 2.2180038 -0.0000931 + 18 SYM.CRD. -1.4305419 0.0000686 + 19 SYM.CRD. -0.0134046 -0.0000156 + 20 SYM.CRD. -1.5946947 0.0000403 + 21 SYM.CRD. -1.0544639 0.0000166 + 22 SYM.CRD. 0.4329740 -0.0000437 + 23 SYM.CRD. -2.0751281 0.0000308 + 24 SYM.CRD. 0.7347448 0.0000317 + 25 SYM.CRD. -0.1919561 0.0000187 + 26 SYM.CRD. -0.3517024 -0.0000057 + 27 SYM.CRD. 1.2752337 0.0000072 + 28 SYM.CRD. 0.1167837 -0.0000422 + 29 SYM.CRD. -0.5360804 -0.0000783 + 30 SYM.CRD. -1.2420120 -0.0000594 + 31 SYM.CRD. 0.3979053 0.0000004 + 32 SYM.CRD. -0.4475032 -0.0000441 + 33 SYM.CRD. 0.3005453 -0.0000180 + 34 SYM.CRD. -0.0180313 -0.0000491 + 35 SYM.CRD. -0.7128337 0.0000014 + 36 SYM.CRD. 0.4884853 -0.0000556 + 37 SYM.CRD. -0.0599583 -0.0000321 + 38 SYM.CRD. 0.3051059 0.0000178 + 39 SYM.CRD. -0.8737539 0.0000040 + 40 SYM.CRD. -0.2236880 0.0000366 + 41 SYM.CRD. -0.0736561 0.0000320 + 42 SYM.CRD. 0.3690613 0.0000117 + 43 SYM.CRD. 0.3533367 0.0000606 + 44 SYM.CRD. 0.0146280 0.0000346 + 45 SYM.CRD. 0.3258302 -0.0000104 + 46 SYM.CRD. 0.2041871 -0.0000168 + 47 SYM.CRD. 0.0970886 0.0000016 + 48 SYM.CRD. 1.9907566 0.0000111 + 49 SYM.CRD. 0.3211869 -0.0000076 + 50 SYM.CRD. -0.5063881 -0.0000164 + 51 SYM.CRD. -0.9945155 -0.0000345 + 52 SYM.CRD. 0.3553418 -0.0000001 + 53 SYM.CRD. 0.7672855 -0.0000116 + 54 SYM.CRD. -0.2418096 0.0000064 + 55 SYM.CRD. -0.1931590 0.0000156 + 56 SYM.CRD. -0.0858066 0.0000282 + 57 SYM.CRD. 0.3482757 -0.0000391 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001008 RMS GRADIENT = 0.0000425 + + NSERCH: 20 E= -644.6756948751 GRAD. MAX= 0.0001008 R.M.S.= 0.0000425 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003700 + PREDICTED ENERGY CHANGE WAS -0.0000002467 RATIO= 1.499 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.004732 + RADIUS OF STEP TAKEN= 0.00473 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000245 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0836655607 -0.1999686584 0.3016089622 + CARBON 6.0 0.7851183523 2.0601082177 -0.6130123477 + CARBON 6.0 2.8144168136 0.9337248167 0.0043271085 + CARBON 6.0 2.1603257251 2.0674422340 -0.4577232408 + CARBON 6.0 -3.6165915544 0.9165808520 -0.1168095507 + CARBON 6.0 0.6962082751 -0.2298130906 0.1484025134 + CARBON 6.0 0.0602682113 0.9226727534 -0.3087294818 + OXYGEN 8.0 0.6313589435 -2.4928715195 0.8698948833 + OXYGEN 8.0 -1.9469962284 1.2099159875 1.5997026338 + OXYGEN 8.0 -1.3068503511 -1.5361215964 0.3422782653 + CARBON 6.0 0.0347507670 -1.5049345804 0.4871485695 + CARBON 6.0 -2.2446501112 1.0426392957 0.4440150228 + OXYGEN 8.0 -1.3065759178 0.9792922133 -0.5521239817 + HYDROGEN 1.0 -1.6782242907 -2.3790810658 0.5931989203 + HYDROGEN 1.0 2.5688324672 -1.0859891527 0.6562209141 + HYDROGEN 1.0 0.2590307690 2.9210821298 -0.9708179814 + HYDROGEN 1.0 3.8786054853 0.9341420740 0.1298836114 + HYDROGEN 1.0 2.7161579915 2.9533800437 -0.6945968437 + HYDROGEN 1.0 -3.7049355373 -0.0300391250 -0.6315232289 + HYDROGEN 1.0 -4.3416174520 0.9779745689 0.6784067123 + HYDROGEN 1.0 -3.7941032422 1.7032501605 -0.8383329426 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231270 1.0705928 + 2 STRETCH 1 6 2.6384531 1.3962094 + 3 STRETCH 1 3 2.6100357 1.3811715 + 4 STRETCH 2 7 2.6128530 1.3826624 + 5 STRETCH 2 4 2.6153178 1.3839667 + 6 STRETCH 2 16 2.0230389 1.0705462 + 7 STRETCH 3 4 2.6230056 1.3880349 + 8 STRETCH 3 17 2.0249736 1.0715699 + 9 STRETCH 4 18 2.0264564 1.0723546 + 10 STRETCH 5 20 2.0368762 1.0778686 + 11 STRETCH 5 12 2.8109560 1.4874940 + 12 STRETCH 5 21 2.0448852 1.0821067 + 13 STRETCH 5 19 2.0430238 1.0811217 + 14 STRETCH 6 11 2.7890011 1.4758759 + 15 STRETCH 6 7 2.6331777 1.3934178 + 16 STRETCH 7 13 2.6257738 1.3894997 + 17 STRETCH 8 11 2.2977510 1.2159175 + 18 STRETCH 9 12 2.2772517 1.2050698 + 19 STRETCH 10 14 1.8041297 0.9547044 + 20 STRETCH 10 11 2.5506776 1.3497606 + 21 STRETCH 12 13 2.5885031 1.3697770 + 22 BEND 1 3 17 2.0950144 120.0354830 + 23 BEND 1 3 4 2.0860503 119.5218794 + 24 BEND 1 6 11 2.0248950 116.0179351 + 25 BEND 1 6 7 2.0621809 118.1542640 + 26 BEND 2 7 13 2.0304352 116.3353689 + 27 BEND 2 4 3 2.0958687 120.0844331 + 28 BEND 2 7 6 2.1098686 120.8865667 + 29 BEND 2 4 18 2.0882180 119.6460801 + 30 BEND 3 1 6 2.1172859 121.3115460 + 31 BEND 3 1 15 2.1069533 120.7195317 + 32 BEND 3 4 18 2.0990971 120.2694073 + 33 BEND 4 3 17 2.1021202 120.4426161 + 34 BEND 4 2 16 2.1194628 121.4362727 + 35 BEND 4 2 7 2.0950772 120.0390791 + 36 BEND 5 12 13 1.9321429 110.7036326 + 37 BEND 5 12 9 2.2157403 126.9525659 + 38 BEND 6 11 8 2.1583495 123.6643190 + 39 BEND 6 7 13 2.1413712 122.6915337 + 40 BEND 6 1 15 2.0589443 117.9688184 + 41 BEND 6 11 10 2.0272842 116.1548279 + 42 BEND 7 13 12 2.1509701 123.2415060 + 43 BEND 7 6 11 2.1960988 125.8271927 + 44 BEND 7 2 16 2.0686376 118.5242045 + 45 BEND 8 11 10 2.0975283 120.1795172 + 46 BEND 9 12 13 2.1349373 122.3228974 + 47 BEND 11 10 14 1.9593325 112.2614854 + 48 BEND 12 5 19 1.9061138 109.2122779 + 49 BEND 12 5 21 1.9188657 109.9429039 + 50 BEND 12 5 20 1.9149604 109.7191501 + 51 BEND 19 5 21 1.8814535 107.7993427 + 52 BEND 19 5 20 1.9242629 110.2521411 + 53 BEND 20 5 21 1.9178998 109.8875620 + 54 TORSION 1 6 7 13 3.0900061 177.0443106 + 55 TORSION 1 3 4 18 -3.1387999 -179.8399883 + 56 TORSION 1 6 7 2 0.0096330 0.5519294 + 57 TORSION 1 3 4 2 0.0045891 0.2629386 + 58 TORSION 1 6 11 10 3.1396339 179.8877715 + 59 TORSION 1 6 11 8 -0.0093042 -0.5330896 + 60 TORSION 2 7 6 11 -3.1267940 -179.1520990 + 61 TORSION 2 4 3 17 -3.1379336 -179.7903503 + 62 TORSION 2 7 13 12 -1.8936772 -108.4997102 + 63 TORSION 3 1 6 7 -0.0056371 -0.3229795 + 64 TORSION 3 4 2 16 -3.1379415 -179.7908025 + 65 TORSION 3 4 2 7 -0.0006411 -0.0367331 + 66 TORSION 3 1 6 11 3.1312950 179.4099892 + 67 TORSION 4 2 7 13 -3.0907275 -177.0856430 + 68 TORSION 4 3 1 15 3.1381228 179.8011894 + 69 TORSION 4 2 7 6 -0.0066189 -0.3792369 + 70 TORSION 4 3 1 6 -0.0013810 -0.0791267 + 71 TORSION 5 12 13 7 -3.0147598 -172.7330123 + 72 TORSION 6 11 10 14 -3.1208737 -178.8128898 + 73 TORSION 6 7 13 12 1.3065343 74.8589013 + 74 TORSION 6 7 2 16 3.1308055 179.3819407 + 75 TORSION 6 1 3 17 3.1411379 179.9739420 + 76 TORSION 7 6 11 10 -0.0070269 -0.4026089 + 77 TORSION 7 6 11 8 3.1272204 179.1765300 + 78 TORSION 7 2 4 18 -3.1404486 -179.9344496 + 79 TORSION 7 6 1 15 3.1379888 179.7935165 + 80 TORSION 7 13 12 9 0.1539921 8.8230982 + 81 TORSION 8 11 10 14 0.0277912 1.5923162 + 82 TORSION 9 12 5 19 -2.1302327 -122.0533454 + 83 TORSION 9 12 5 21 2.0919521 119.8600286 + 84 TORSION 9 12 5 20 -0.0192364 -1.1021641 + 85 TORSION 11 6 1 15 -0.0082644 -0.4735148 + 86 TORSION 11 6 7 13 -0.0464208 -2.6597178 + 87 TORSION 13 12 5 19 1.0400800 59.5921964 + 88 TORSION 13 12 5 21 -1.0209204 -58.4944296 + 89 TORSION 13 12 5 20 -3.1321089 -179.4566223 + 90 TORSION 13 7 2 16 0.0466969 2.6755345 + 91 TORSION 15 1 3 17 -0.0025437 -0.1457419 + 92 TORSION 16 2 4 18 0.0054364 0.3114810 + 93 TORSION 17 3 4 18 0.0018627 0.1067228 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623730 * 1.3811715 * 2.3924076 * 5.8236319 + 2 CARB 2.7623730 * 0.0000000 2.4016452 * 1.3839667 * 4.5748139 + 3 CARB 1.3811715 * 2.4016452 * 0.0000000 1.3880349 * 6.4321720 + 4 CARB 2.3924076 * 1.3839667 * 1.3880349 * 0.0000000 5.9002947 + 5 CARB 5.8236319 4.5748139 6.4321720 5.9002947 0.0000000 + 6 CARB 1.3962094 * 2.4148286 * 2.4210299 * 2.7907724 * 4.4704361 + 7 CARB 2.3931096 * 1.3826624 * 2.7719057 * 2.3964428 * 3.6818702 + 8 OXYG 2.7730032 * 4.7908538 4.1540958 4.9896664 5.5356151 + 9 OXYG 4.4630770 3.6170961 5.0291708 4.6731623 2.4124693 * + 10 OXYG 3.6445242 4.2686979 4.8165543 5.0642852 3.4002081 + 11 CARB 2.4362703 * 3.8056452 3.7291714 4.2629482 4.4227597 + 12 CARB 4.5054046 3.3663106 5.0793057 4.6116337 1.4874940 * + 13 OXYG 3.6896143 2.3552188 * 4.1586410 3.6348850 2.3515109 * + 14 HYDR 4.3572205 5.2181802 5.6129562 5.9674511 3.8888002 + 15 HYDR 1.0705928 * 3.8328211 2.1364741 * 3.3692549 6.5473149 + 16 HYDR 3.8326649 1.0705462 * 3.3809015 2.1463666 * 4.4460999 + 17 HYDR 2.1301423 * 3.3748121 1.0715699 * 2.1405925 * 7.4992763 + 18 HYDR 3.3669097 2.1292028 * 2.1394291 * 1.0723546 * 6.6772828 + 19 HYDR 5.8657919 4.9527409 6.6208082 6.2314464 1.0811217 * + 20 HYDR 6.5432246 5.3964985 7.1878486 6.6897680 1.0778686 * + 21 HYDR 6.2825055 4.5986289 6.7063241 5.9776855 1.0821067 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962094 * 2.3931096 * 2.7730032 * 4.4630770 3.6445242 + 2 CARB 2.4148286 * 1.3826624 * 4.7908538 3.6170961 4.2686979 + 3 CARB 2.4210299 * 2.7719057 * 4.1540958 5.0291708 4.8165543 + 4 CARB 2.7907724 * 2.3964428 * 4.9896664 4.6731623 5.0642852 + 5 CARB 4.4704361 3.6818702 5.5356151 2.4124693 * 3.4002081 + 6 CARB 0.0000000 1.3934178 * 2.3761713 * 3.3414999 2.3992235 * + 7 CARB 1.3934178 * 0.0000000 3.6580381 2.7845524 * 2.8876450 * + 8 OXYG 2.3761713 * 3.6580381 0.0000000 4.5706860 2.2249506 * + 9 OXYG 3.3414999 2.7845524 * 4.5706860 0.0000000 3.0873330 + 10 OXYG 2.3992235 * 2.8876450 * 2.2249506 * 3.0873330 0.0000000 + 11 CARB 1.4758759 * 2.5548680 * 1.2159175 * 3.5405524 1.3497606 * + 12 CARB 3.2179450 2.4276871 * 4.5774052 1.2050698 * 2.7458745 * + 13 OXYG 2.4420929 * 1.3894997 * 4.2229907 2.2569190 * 2.6696933 * + 14 HYDR 3.2334388 3.8389334 2.3288803 * 3.7371363 0.9547044 * + 15 HYDR 2.1207636 * 3.3554056 2.4039089 * 5.1530619 3.9143450 + 16 HYDR 3.3722277 2.1145940 * 5.7304229 3.7950258 4.9033530 + 17 HYDR 3.3886261 3.8434636 4.7787707 6.0144871 5.7477184 + 18 HYDR 3.8631028 3.3654741 6.0378537 5.4816498 6.1168073 + 19 HYDR 4.4741771 3.8972574 5.2079986 3.0993884 2.9945595 * + 20 HYDR 5.2076236 4.5115511 6.0674488 2.5761975 * 3.9551831 + 21 HYDR 4.9873117 3.9681180 6.3332610 3.0982576 4.2513291 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362703 * 4.5054046 3.6896143 4.3572205 1.0705928 * + 2 CARB 3.8056452 3.3663106 2.3552188 * 5.2181802 3.8328211 + 3 CARB 3.7291714 5.0793057 4.1586410 5.6129562 2.1364741 * + 4 CARB 4.2629482 4.6116337 3.6348850 5.9674511 3.3692549 + 5 CARB 4.4227597 1.4874940 * 2.3515109 * 3.8888002 6.5473149 + 6 CARB 1.4758759 * 3.2179450 2.4420929 * 3.2334388 2.1207636 * + 7 CARB 2.5548680 * 2.4276871 * 1.3894997 * 3.8389334 3.3554056 + 8 OXYG 1.2159175 * 4.5774052 4.2229907 2.3288803 * 2.4039089 * + 9 OXYG 3.5405524 1.2050698 * 2.2569190 * 3.7371363 5.1530619 + 10 OXYG 1.3497606 * 2.7458745 * 2.6696933 * 0.9547044 * 3.9143450 + 11 CARB 0.0000000 3.4187222 3.0084261 1.9260484 * 2.5740378 * + 12 CARB 3.4187222 0.0000000 1.3697770 * 3.4714931 5.2674192 + 13 OXYG 3.0084261 1.3697770 * 0.0000000 3.5677105 4.5545883 + 14 HYDR 1.9260484 * 3.4714931 3.5677105 0.0000000 4.4399943 + 15 HYDR 2.5740378 * 5.2674192 4.5545883 4.4399943 0.0000000 + 16 HYDR 4.6653609 3.4349262 2.5292246 * 5.8558378 4.9029644 + 17 HYDR 4.5663938 6.1322679 5.2300362 6.4861750 2.4644404 * + 18 HYDR 5.3350760 5.4366335 4.4832699 7.0288089 4.2617974 + 19 HYDR 4.1727685 2.1070964 * 2.6033023 * 3.3354911 6.4910308 + 20 HYDR 5.0352772 2.1110171 * 3.2750091 4.2861108 7.2121257 + 21 HYDR 5.1681209 2.1169856 * 2.6064963 * 4.8157715 7.1063702 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326649 2.1301423 * 3.3669097 5.8657919 6.5432246 + 2 CARB 1.0705462 * 3.3748121 2.1292028 * 4.9527409 5.3964985 + 3 CARB 3.3809015 1.0715699 * 2.1394291 * 6.6208082 7.1878486 + 4 CARB 2.1463666 * 2.1405925 * 1.0723546 * 6.2314464 6.6897680 + 5 CARB 4.4460999 7.4992763 6.6772828 1.0811217 * 1.0778686 * + 6 CARB 3.3722277 3.3886261 3.8631028 4.4741771 5.2076236 + 7 CARB 2.1145940 * 3.8434636 3.3654741 3.8972574 4.5115511 + 8 OXYG 5.7304229 4.7787707 6.0378537 5.2079986 6.0674488 + 9 OXYG 3.7950258 6.0144871 5.4816498 3.0993884 2.5761975 * + 10 OXYG 4.9033530 5.7477184 6.1168073 2.9945595 * 3.9551831 + 11 CARB 4.6653609 4.5663938 5.3350760 4.1727685 5.0352772 + 12 CARB 3.4349262 6.1322679 5.4366335 2.1070964 * 2.1110171 * + 13 OXYG 2.5292246 * 5.2300362 4.4832699 2.6033023 * 3.2750091 + 14 HYDR 5.8558378 6.4861750 7.0288089 3.3354911 4.2861108 + 15 HYDR 4.9029644 2.4644404 * 4.2617974 6.4910308 7.2121257 + 16 HYDR 0.0000000 4.2732653 2.4728153 * 4.9535105 5.2594271 + 17 HYDR 4.2732653 0.0000000 2.4715125 * 7.6824137 8.2386203 + 18 HYDR 2.4728153 * 2.4715125 * 0.0000000 7.0806222 7.4565112 + 19 HYDR 4.9535105 7.6824137 7.0806222 0.0000000 1.7712628 * + 20 HYDR 5.2594271 8.2386203 7.4565112 1.7712628 * 0.0000000 + 21 HYDR 4.2342133 7.7717070 6.6307606 1.7478595 * 1.7681334 * + + 21 HYDR + + 1 CARB 6.2825055 + 2 CARB 4.5986289 + 3 CARB 6.7063241 + 4 CARB 5.9776855 + 5 CARB 1.0821067 * + 6 CARB 4.9873117 + 7 CARB 3.9681180 + 8 OXYG 6.3332610 + 9 OXYG 3.0982576 + 10 OXYG 4.2513291 + 11 CARB 5.1681209 + 12 CARB 2.1169856 * + 13 OXYG 2.6064963 * + 14 HYDR 4.8157715 + 15 HYDR 7.1063702 + 16 HYDR 4.2342133 + 17 HYDR 7.7717070 + 18 HYDR 6.6307606 + 19 HYDR 1.7478595 * + 20 HYDR 1.7681334 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 341.4 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 341.6 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 341.5 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 341.6 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756928416 -644.6756928416 0.000361375 0.000152053 0.000000000 0.000000000 26074322 590524 + 2 1 0 -644.6756951225 -0.0000022809 0.000174096 0.000056144 0.000000000 0.000000000 21457516 799845 + 3 2 0 -644.6756954116 -0.0000002891 0.000037297 0.000011361 0.000000000 0.000000000 20333988 827371 + 4 3 0 -644.6756954201 -0.0000000086 0.000026301 0.000004942 0.000000000 0.000000000 18476889 871818 + 5 4 0 -644.6756954229 -0.0000000028 0.000012825 0.000002119 0.000000000 0.000000000 18275833 878020 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756954229 AFTER 5 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 7.97 TOTAL CPU TIME = 349.4 ( 5.8 MIN) + TOTAL WALL CLOCK TIME= 349.6 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 349.6 ( 5.8 MIN) + TOTAL WALL CLOCK TIME= 349.8 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 353.0 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 353.2 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 21 ENERGY= -644.6756954 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002080 0.0001211 -0.0000010 + 2 CARBON 6.0 0.0001847 0.0001128 0.0000062 + 3 CARBON 6.0 -0.0000468 -0.0001327 0.0000184 + 4 CARBON 6.0 -0.0000960 0.0000252 -0.0000135 + 5 CARBON 6.0 0.0000214 0.0000438 0.0000050 + 6 CARBON 6.0 -0.0000771 0.0001008 0.0000364 + 7 CARBON 6.0 0.0000148 -0.0001569 -0.0000500 + 8 OXYGEN 8.0 0.0000351 -0.0000320 -0.0000653 + 9 OXYGEN 8.0 -0.0000381 0.0000972 -0.0000370 + 10 OXYGEN 8.0 -0.0000261 0.0000164 0.0000571 + 11 CARBON 6.0 -0.0000228 -0.0000223 0.0000165 + 12 CARBON 6.0 0.0000556 -0.0001070 -0.0000157 + 13 OXYGEN 8.0 -0.0000473 -0.0000450 0.0000647 + 14 HYDROGEN 1.0 0.0000070 0.0000185 -0.0000237 + 15 HYDROGEN 1.0 -0.0000789 -0.0000408 0.0000117 + 16 HYDROGEN 1.0 -0.0000534 -0.0000355 -0.0000121 + 17 HYDROGEN 1.0 -0.0000018 0.0000346 0.0000145 + 18 HYDROGEN 1.0 0.0000025 -0.0000057 -0.0000117 + 19 HYDROGEN 1.0 -0.0000108 0.0000194 -0.0000472 + 20 HYDROGEN 1.0 0.0000072 -0.0000480 0.0000097 + 21 HYDROGEN 1.0 -0.0000371 0.0000362 0.0000372 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7182514 0.0000105 + 2 SYM.CRD. 0.8748878 -0.0000018 + 3 SYM.CRD. 0.2246409 -0.0000346 + 4 SYM.CRD. -0.7660585 -0.0000465 + 5 SYM.CRD. 1.6765972 0.0000907 + 6 SYM.CRD. -1.9564412 0.0000117 + 7 SYM.CRD. 2.2271286 -0.0000330 + 8 SYM.CRD. -0.1640913 0.0000049 + 9 SYM.CRD. 1.4386289 0.0000117 + 10 SYM.CRD. 0.8868517 -0.0000603 + 11 SYM.CRD. 0.2126016 0.0000245 + 12 SYM.CRD. 1.1559032 0.0000139 + 13 SYM.CRD. -2.0457460 -0.0000505 + 14 SYM.CRD. 0.4183045 -0.0000305 + 15 SYM.CRD. 1.4950816 -0.0000316 + 16 SYM.CRD. 1.8904230 0.0000135 + 17 SYM.CRD. 2.2186636 -0.0001050 + 18 SYM.CRD. -1.4311086 0.0000546 + 19 SYM.CRD. -0.0129454 -0.0000044 + 20 SYM.CRD. -1.5950629 0.0000363 + 21 SYM.CRD. -1.0541954 0.0000328 + 22 SYM.CRD. 0.4331171 -0.0000413 + 23 SYM.CRD. -2.0752776 0.0000250 + 24 SYM.CRD. 0.7342626 0.0000186 + 25 SYM.CRD. -0.1920403 0.0000061 + 26 SYM.CRD. -0.3516623 0.0000007 + 27 SYM.CRD. 1.2749542 0.0000116 + 28 SYM.CRD. 0.1178214 -0.0000303 + 29 SYM.CRD. -0.5354798 -0.0001029 + 30 SYM.CRD. -1.2416771 -0.0000595 + 31 SYM.CRD. 0.3976365 0.0000268 + 32 SYM.CRD. -0.4469293 -0.0000370 + 33 SYM.CRD. 0.3007238 -0.0000266 + 34 SYM.CRD. -0.0178002 -0.0000506 + 35 SYM.CRD. -0.7123906 -0.0000215 + 36 SYM.CRD. 0.4887397 -0.0000726 + 37 SYM.CRD. -0.0599044 -0.0000513 + 38 SYM.CRD. 0.3051399 0.0000125 + 39 SYM.CRD. -0.8737538 -0.0000075 + 40 SYM.CRD. -0.2236226 0.0000647 + 41 SYM.CRD. -0.0735376 0.0000664 + 42 SYM.CRD. 0.3691129 0.0000226 + 43 SYM.CRD. 0.3535217 0.0001412 + 44 SYM.CRD. 0.0147766 0.0000801 + 45 SYM.CRD. 0.3256228 -0.0000731 + 46 SYM.CRD. 0.2042292 0.0000093 + 47 SYM.CRD. 0.0970931 -0.0000045 + 48 SYM.CRD. 1.9905824 -0.0000084 + 49 SYM.CRD. 0.3214955 0.0000323 + 50 SYM.CRD. -0.5062977 -0.0000185 + 51 SYM.CRD. -0.9942599 -0.0000111 + 52 SYM.CRD. 0.3551879 -0.0000108 + 53 SYM.CRD. 0.7674251 0.0000121 + 54 SYM.CRD. -0.2421892 -0.0000506 + 55 SYM.CRD. -0.1931692 0.0000286 + 56 SYM.CRD. -0.0859069 0.0000222 + 57 SYM.CRD. 0.3485180 -0.0000243 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002080 RMS GRADIENT = 0.0000635 + + NSERCH: 21 E= -644.6756954229 GRAD. MAX= 0.0002080 R.M.S.= 0.0000635 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000005478 + PREDICTED ENERGY CHANGE WAS -0.0000003611 RATIO= 1.517 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.008861 + RADIUS OF STEP TAKEN= 0.00886 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000693 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0836648687 -0.1997162610 0.3018433402 + CARBON 6.0 0.7851537602 2.0601900477 -0.6133613979 + CARBON 6.0 2.8144381823 0.9336554031 0.0037702445 + CARBON 6.0 2.1603403201 2.0673388270 -0.4586280844 + CARBON 6.0 -3.6166439636 0.9182470972 -0.1167515775 + CARBON 6.0 0.6961288029 -0.2295988084 0.1485379039 + CARBON 6.0 0.0602572103 0.9228135418 -0.3086071197 + OXYGEN 8.0 0.6310646504 -2.4919038051 0.8723590081 + OXYGEN 8.0 -1.9469105965 1.2076656243 1.6003425760 + OXYGEN 8.0 -1.3065730468 -1.5368760918 0.3397287581 + CARBON 6.0 0.0347102971 -1.5046923311 0.4873911903 + CARBON 6.0 -2.2446357143 1.0418843747 0.4444432519 + OXYGEN 8.0 -1.3066111404 0.9797223511 -0.5518325593 + HYDROGEN 1.0 -1.6778259669 -2.3799390666 0.5903567398 + HYDROGEN 1.0 2.5688011976 -1.0858401709 0.6562276663 + HYDROGEN 1.0 0.2589303369 2.9210619851 -0.9712036576 + HYDROGEN 1.0 3.8786953766 0.9340953512 0.1287480857 + HYDROGEN 1.0 2.7164120310 2.9529816749 -0.6960404732 + HYDROGEN 1.0 -3.7068516509 -0.0285753639 -0.6308240563 + HYDROGEN 1.0 -4.3419251449 0.9820258081 0.6780204906 + HYDROGEN 1.0 -3.7918502391 1.7045287549 -0.8392492834 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231201 1.0705891 + 2 STRETCH 1 6 2.6386232 1.3962993 + 3 STRETCH 1 3 2.6098809 1.3810896 + 4 STRETCH 2 7 2.6130035 1.3827420 + 5 STRETCH 2 4 2.6151593 1.3838828 + 6 STRETCH 2 16 2.0230332 1.0705432 + 7 STRETCH 3 4 2.6231781 1.3881262 + 8 STRETCH 3 17 2.0249744 1.0715704 + 9 STRETCH 4 18 2.0264557 1.0723543 + 10 STRETCH 5 20 2.0368434 1.0778512 + 11 STRETCH 5 12 2.8109523 1.4874920 + 12 STRETCH 5 21 2.0448713 1.0820994 + 13 STRETCH 5 19 2.0430732 1.0811479 + 14 STRETCH 6 11 2.7889689 1.4758589 + 15 STRETCH 6 7 2.6330119 1.3933300 + 16 STRETCH 7 13 2.6257852 1.3895058 + 17 STRETCH 8 11 2.2977275 1.2159051 + 18 STRETCH 9 12 2.2772781 1.2050838 + 19 STRETCH 10 14 1.8040682 0.9546718 + 20 STRETCH 10 11 2.5506968 1.3497707 + 21 STRETCH 12 13 2.5885244 1.3697882 + 22 BEND 1 3 17 2.0951829 120.0451393 + 23 BEND 1 3 4 2.0860746 119.5232689 + 24 BEND 1 6 11 2.0248669 116.0163255 + 25 BEND 1 6 7 2.0621572 118.1529039 + 26 BEND 2 7 13 2.0302257 116.3233644 + 27 BEND 2 4 3 2.0958676 120.0843653 + 28 BEND 2 7 6 2.1099251 120.8898024 + 29 BEND 2 4 18 2.0884076 119.6569437 + 30 BEND 3 1 6 2.1172652 121.3103603 + 31 BEND 3 1 15 2.1070350 120.7242114 + 32 BEND 3 4 18 2.0989086 120.2586033 + 33 BEND 4 3 17 2.1019273 120.4315621 + 34 BEND 4 2 16 2.1196146 121.4449706 + 35 BEND 4 2 7 2.0950389 120.0368893 + 36 BEND 5 12 13 1.9320610 110.6989409 + 37 BEND 5 12 9 2.2157845 126.9550991 + 38 BEND 6 11 8 2.1583856 123.6663882 + 39 BEND 6 7 13 2.1415175 122.6999139 + 40 BEND 6 1 15 2.0588809 117.9651882 + 41 BEND 6 11 10 2.0273118 116.1564119 + 42 BEND 7 13 12 2.1509875 123.2425078 + 43 BEND 7 6 11 2.1961512 125.8301923 + 44 BEND 7 2 16 2.0685234 118.5176614 + 45 BEND 8 11 10 2.0974631 120.1757829 + 46 BEND 9 12 13 2.1349433 122.3232385 + 47 BEND 11 10 14 1.9592645 112.2575842 + 48 BEND 12 5 19 1.9061893 109.2166044 + 49 BEND 12 5 21 1.9186144 109.9285074 + 50 BEND 12 5 20 1.9151040 109.7273784 + 51 BEND 19 5 21 1.8811168 107.7800529 + 52 BEND 19 5 20 1.9244045 110.2602567 + 53 BEND 20 5 21 1.9181170 109.9000086 + 54 TORSION 1 6 7 13 3.0902997 177.0611292 + 55 TORSION 1 3 4 18 -3.1388335 -179.8419140 + 56 TORSION 1 6 7 2 0.0100710 0.5770233 + 57 TORSION 1 3 4 2 0.0046451 0.2661468 + 58 TORSION 1 6 11 10 -3.1411680 -179.9756692 + 59 TORSION 1 6 11 8 -0.0071410 -0.4091518 + 60 TORSION 2 7 6 11 -3.1264837 -179.1343231 + 61 TORSION 2 4 3 17 -3.1380408 -179.7964963 + 62 TORSION 2 7 13 12 -1.8951270 -108.5827769 + 63 TORSION 3 1 6 7 -0.0064015 -0.3667764 + 64 TORSION 3 4 2 16 -3.1381512 -179.8028166 + 65 TORSION 3 4 2 7 -0.0010169 -0.0582618 + 66 TORSION 3 1 6 11 3.1306461 179.3728081 + 67 TORSION 4 2 7 13 -3.0904814 -177.0715381 + 68 TORSION 4 3 1 15 3.1375610 179.7690007 + 69 TORSION 4 2 7 6 -0.0064970 -0.3722483 + 70 TORSION 4 3 1 6 -0.0008568 -0.0490911 + 71 TORSION 5 12 13 7 -3.0160366 -172.8061679 + 72 TORSION 6 11 10 14 -3.1214980 -178.8486617 + 73 TORSION 6 7 13 12 1.3052147 74.7832943 + 74 TORSION 6 7 2 16 3.1307669 179.3797281 + 75 TORSION 6 1 3 17 -3.1413604 -179.9866937 + 76 TORSION 7 6 11 10 -0.0045181 -0.2588695 + 77 TORSION 7 6 11 8 3.1295088 179.3076479 + 78 TORSION 7 2 4 18 -3.1407349 -179.9508531 + 79 TORSION 7 6 1 15 3.1382813 179.8102720 + 80 TORSION 7 13 12 9 0.1538705 8.8161278 + 81 TORSION 8 11 10 14 0.0273785 1.5686705 + 82 TORSION 9 12 5 19 -2.1284085 -121.9488267 + 83 TORSION 9 12 5 21 2.0942884 119.9938855 + 84 TORSION 9 12 5 20 -0.0171013 -0.9798297 + 85 TORSION 11 6 1 15 -0.0078565 -0.4501434 + 86 TORSION 11 6 7 13 -0.0462550 -2.6502173 + 87 TORSION 13 12 5 19 1.0431267 59.7667568 + 88 TORSION 13 12 5 21 -1.0173617 -58.2905310 + 89 TORSION 13 12 5 20 -3.1287513 -179.2642462 + 90 TORSION 13 7 2 16 0.0467825 2.6804383 + 91 TORSION 15 1 3 17 -0.0029427 -0.1686020 + 92 TORSION 16 2 4 18 0.0053161 0.3045922 + 93 TORSION 17 3 4 18 0.0016658 0.0954428 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624097 * 1.3810896 * 2.3924328 * 5.8239664 + 2 CARB 2.7624097 * 0.0000000 2.4016509 * 1.3838828 * 4.5745468 + 3 CARB 1.3810896 * 2.4016509 * 0.0000000 1.3881262 * 6.4322298 + 4 CARB 2.3924328 * 1.3838828 * 1.3881262 * 0.0000000 5.9000711 + 5 CARB 5.8239664 4.5745468 6.4322298 5.9000711 0.0000000 + 6 CARB 1.3962993 * 2.4148600 * 2.4210231 * 2.7907863 * 4.4707871 + 7 CARB 2.3930945 * 1.3827420 * 2.7718604 * 2.3964126 * 3.6819060 + 8 OXYG 2.7730235 * 4.7908942 4.1540369 4.9896798 5.5362891 + 9 OXYG 4.4623270 3.6182121 5.0293704 4.6741746 2.4125059 * + 10 OXYG 3.6446049 4.2687922 4.8165473 5.0643091 3.4018277 + 11 CARB 2.4363098 * 3.8056810 3.7291173 4.2629405 4.4235746 + 12 CARB 4.5051185 3.3668266 5.0793833 4.6120395 1.4874920 * + 13 OXYG 3.6896896 2.3551383 * 4.1585892 3.6347420 2.3514520 * + 14 HYDR 4.3572267 5.2182328 5.6128807 5.9674258 3.8906361 + 15 HYDR 1.0705891 * 3.8328528 2.1364458 * 3.3693147 6.5477931 + 16 HYDR 3.8326964 1.0705432 * 3.3809731 2.1463776 * 4.4453832 + 17 HYDR 2.1301702 * 3.3747319 1.0715704 * 2.1405597 * 7.4993755 + 18 HYDR 3.3668450 2.1292419 * 2.1393978 * 1.0723543 * 6.6770741 + 19 HYDR 5.8676434 4.9539235 6.6223726 6.2326920 1.0811479 * + 20 HYDR 6.5441753 5.3960211 7.1882188 6.6894940 1.0778512 * + 21 HYDR 6.2809171 4.5963557 6.7043250 5.9753725 1.0820994 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962993 * 2.3930945 * 2.7730235 * 4.4623270 3.6446049 + 2 CARB 2.4148600 * 1.3827420 * 4.7908942 3.6182121 4.2687922 + 3 CARB 2.4210231 * 2.7718604 * 4.1540369 5.0293704 4.8165473 + 4 CARB 2.7907863 * 2.3964126 * 4.9896798 4.6741746 5.0643091 + 5 CARB 4.4707871 3.6819060 5.5362891 2.4125059 * 3.4018277 + 6 CARB 0.0000000 1.3933300 * 2.3761680 * 3.3405274 2.3992379 * + 7 CARB 1.3933300 * 0.0000000 3.6579771 2.7845919 * 2.8876699 * + 8 OXYG 2.3761680 * 3.6579771 0.0000000 4.5675738 2.2249074 * + 9 OXYG 3.3405274 2.7845919 * 4.5675738 0.0000000 3.0873433 + 10 OXYG 2.3992379 * 2.8876699 * 2.2249074 * 3.0873433 0.0000000 + 11 CARB 1.4758589 * 2.5548093 * 1.2159051 * 3.5386958 1.3497707 * + 12 CARB 3.2175030 2.4277138 * 4.5760707 1.2050838 * 2.7460758 * + 13 OXYG 2.4421187 * 1.3895058 * 4.2231620 2.2569447 * 2.6698594 * + 14 HYDR 3.2333927 3.8389118 2.3287416 * 3.7367613 0.9546718 * + 15 HYDR 2.1208018 * 3.3553523 2.4038616 * 5.1520069 3.9143493 + 16 HYDR 3.3721843 2.1145926 * 5.7303932 3.7966184 4.9033210 + 17 HYDR 3.3887027 3.8434199 4.7788631 6.0148247 5.7478014 + 18 HYDR 3.8631173 3.3655379 6.0378248 5.4832546 6.1168660 + 19 HYDR 4.4759415 3.8987272 5.2100925 3.0989980 2.9963780 * + 20 HYDR 5.2086825 4.5117790 6.0693148 2.5763707 * 3.9588724 + 21 HYDR 4.9858328 3.9662818 6.3326002 3.0987552 4.2512701 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4363098 * 4.5051185 3.6896896 4.3572267 1.0705891 * + 2 CARB 3.8056810 3.3668266 2.3551383 * 5.2182328 3.8328528 + 3 CARB 3.7291173 5.0793833 4.1585892 5.6128807 2.1364458 * + 4 CARB 4.2629405 4.6120395 3.6347420 5.9674258 3.3693147 + 5 CARB 4.4235746 1.4874920 * 2.3514520 * 3.8906361 6.5477931 + 6 CARB 1.4758589 * 3.2175030 2.4421187 * 3.2333927 2.1208018 * + 7 CARB 2.5548093 * 2.4277138 * 1.3895058 * 3.8389118 3.3553523 + 8 OXYG 1.2159051 * 4.5760707 4.2231620 2.3287416 * 2.4038616 * + 9 OXYG 3.5386958 1.2050838 * 2.2569447 * 3.7367613 5.1520069 + 10 OXYG 1.3497707 * 2.7460758 * 2.6698594 * 0.9546718 * 3.9143493 + 11 CARB 0.0000000 3.4179403 3.0085620 1.9259904 * 2.5740162 * + 12 CARB 3.4179403 0.0000000 1.3697882 * 3.4715184 5.2669953 + 13 OXYG 3.0085620 1.3697882 * 0.0000000 3.5678736 4.5546437 + 14 HYDR 1.9259904 * 3.4715184 3.5678736 0.0000000 4.4399182 + 15 HYDR 2.5740162 * 5.2669953 4.5546437 4.4399182 0.0000000 + 16 HYDR 4.6653054 3.4355797 2.5289507 * 5.8557756 4.9029890 + 17 HYDR 4.5664572 6.1324111 5.2299785 6.4862035 2.4645886 * + 18 HYDR 5.3350625 5.4373698 4.4832202 7.0288114 4.2617485 + 19 HYDR 4.1747590 2.1071685 * 2.6046225 * 3.3372352 6.4929292 + 20 HYDR 5.0373648 2.1111050 * 3.2750076 4.2904449 7.2135070 + 21 HYDR 5.1673630 2.1167987 * 2.6046816 * 4.8161966 7.1049628 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326964 2.1301702 * 3.3668450 5.8676434 6.5441753 + 2 CARB 1.0705432 * 3.3747319 2.1292419 * 4.9539235 5.3960211 + 3 CARB 3.3809731 1.0715704 * 2.1393978 * 6.6223726 7.1882188 + 4 CARB 2.1463776 * 2.1405597 * 1.0723543 * 6.2326920 6.6894940 + 5 CARB 4.4453832 7.4993755 6.6770741 1.0811479 * 1.0778512 * + 6 CARB 3.3721843 3.3887027 3.8631173 4.4759415 5.2086825 + 7 CARB 2.1145926 * 3.8434199 3.3655379 3.8987272 4.5117790 + 8 OXYG 5.7303932 4.7788631 6.0378248 5.2100925 6.0693148 + 9 OXYG 3.7966184 6.0148247 5.4832546 3.0989980 2.5763707 * + 10 OXYG 4.9033210 5.7478014 6.1168660 2.9963780 * 3.9588724 + 11 CARB 4.6653054 4.5664572 5.3350625 4.1747590 5.0373648 + 12 CARB 3.4355797 6.1324111 5.4373698 2.1071685 * 2.1111050 * + 13 OXYG 2.5289507 * 5.2299785 4.4832202 2.6046225 * 3.2750076 + 14 HYDR 5.8557756 6.4862035 7.0288114 3.3372352 4.2904449 + 15 HYDR 4.9029890 2.4645886 * 4.2617485 6.4929292 7.2135070 + 16 HYDR 0.0000000 4.2732457 2.4730447 * 4.9541544 5.2581054 + 17 HYDR 4.2732457 0.0000000 2.4712508 * 7.6840229 8.2390897 + 18 HYDR 2.4730447 * 2.4712508 * 0.0000000 7.0818255 7.4560602 + 19 HYDR 4.9541544 7.6840229 7.0818255 0.0000000 1.7713574 * + 20 HYDR 5.2581054 8.2390897 7.4560602 1.7713574 * 0.0000000 + 21 HYDR 4.2315704 7.7696754 6.6284705 1.7476601 * 1.7682479 * + + 21 HYDR + + 1 CARB 6.2809171 + 2 CARB 4.5963557 + 3 CARB 6.7043250 + 4 CARB 5.9753725 + 5 CARB 1.0820994 * + 6 CARB 4.9858328 + 7 CARB 3.9662818 + 8 OXYG 6.3326002 + 9 OXYG 3.0987552 + 10 OXYG 4.2512701 + 11 CARB 5.1673630 + 12 CARB 2.1167987 * + 13 OXYG 2.6046816 * + 14 HYDR 4.8161966 + 15 HYDR 7.1049628 + 16 HYDR 4.2315704 + 17 HYDR 7.7696754 + 18 HYDR 6.6284705 + 19 HYDR 1.7476601 * + 20 HYDR 1.7682479 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 353.0 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 353.2 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 353.1 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 353.2 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756869957 -644.6756869957 0.000751306 0.000307331 0.000000000 0.000000000 26072926 590532 + 2 1 0 -644.6756951926 -0.0000081969 0.000361472 0.000106941 0.000000000 0.000000000 22104318 784492 + 3 2 0 -644.6756962260 -0.0000010334 0.000077183 0.000021737 0.000000000 0.000000000 20987051 812349 + 4 3 0 -644.6756962524 -0.0000000264 0.000051795 0.000009551 0.000000000 0.000000000 19057043 859990 + 5 4 0 -644.6756962604 -0.0000000080 0.000014972 0.000004013 0.000000000 0.000000000 18705211 868442 + 6 5 0 -644.6756962613 -0.0000000008 0.000009401 0.000002253 0.000000000 0.000000000 16955904 904483 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.3 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756962613 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.37 TOTAL CPU TIME = 362.5 ( 6.0 MIN) + TOTAL WALL CLOCK TIME= 362.6 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 362.6 ( 6.0 MIN) + TOTAL WALL CLOCK TIME= 362.8 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 366.0 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 22 ENERGY= -644.6756963 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0002594 0.0001917 0.0001051 + 2 CARBON 6.0 0.0002391 0.0001513 0.0000058 + 3 CARBON 6.0 -0.0000458 -0.0002214 0.0000339 + 4 CARBON 6.0 -0.0001653 0.0000618 -0.0000602 + 5 CARBON 6.0 -0.0000095 0.0000784 0.0000534 + 6 CARBON 6.0 -0.0001409 0.0001062 -0.0000313 + 7 CARBON 6.0 0.0000267 -0.0001946 0.0000072 + 8 OXYGEN 8.0 0.0000124 -0.0000184 -0.0000556 + 9 OXYGEN 8.0 -0.0000341 0.0001704 -0.0000259 + 10 OXYGEN 8.0 -0.0000389 -0.0000258 0.0000761 + 11 CARBON 6.0 -0.0000015 -0.0000217 -0.0000017 + 12 CARBON 6.0 0.0000576 -0.0002854 -0.0000001 + 13 OXYGEN 8.0 -0.0000481 -0.0000053 0.0000289 + 14 HYDROGEN 1.0 0.0000264 0.0000450 -0.0000410 + 15 HYDROGEN 1.0 -0.0000801 -0.0000541 -0.0000274 + 16 HYDROGEN 1.0 -0.0000624 -0.0000416 -0.0000086 + 17 HYDROGEN 1.0 0.0000004 0.0000505 -0.0000021 + 18 HYDROGEN 1.0 0.0000202 -0.0000153 -0.0000051 + 19 HYDROGEN 1.0 -0.0000059 0.0000340 -0.0000748 + 20 HYDROGEN 1.0 0.0000106 -0.0000291 0.0000066 + 21 HYDROGEN 1.0 -0.0000201 0.0000232 0.0000168 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6281787 0.0000640 + 2 SYM.CRD. 0.9973109 -0.0000121 + 3 SYM.CRD. 0.0342264 -0.0000550 + 4 SYM.CRD. -1.1115591 -0.0000234 + 5 SYM.CRD. 1.4107716 0.0000919 + 6 SYM.CRD. -2.8000723 0.0000360 + 7 SYM.CRD. 1.0532764 -0.0000081 + 8 SYM.CRD. 0.0910626 0.0000756 + 9 SYM.CRD. 1.4974064 -0.0000146 + 10 SYM.CRD. 0.8452554 -0.0000453 + 11 SYM.CRD. 0.2771660 0.0000165 + 12 SYM.CRD. -0.3833769 0.0000306 + 13 SYM.CRD. -2.7905864 -0.0000264 + 14 SYM.CRD. 0.2680770 -0.0000253 + 15 SYM.CRD. 1.3966130 -0.0000205 + 16 SYM.CRD. 1.7505652 0.0000293 + 17 SYM.CRD. 1.3363732 -0.0001075 + 18 SYM.CRD. -1.1779455 0.0000426 + 19 SYM.CRD. -0.0416187 0.0000146 + 20 SYM.CRD. -1.6811377 0.0000233 + 21 SYM.CRD. -1.1355299 0.0000345 + 22 SYM.CRD. 0.5272037 -0.0000331 + 23 SYM.CRD. -2.1665123 0.0000170 + 24 SYM.CRD. 0.6350109 0.0000130 + 25 SYM.CRD. -0.2304664 -0.0000145 + 26 SYM.CRD. -0.3612942 0.0000124 + 27 SYM.CRD. 0.7450214 0.0000170 + 28 SYM.CRD. 0.1225568 -0.0000269 + 29 SYM.CRD. -0.4391220 -0.0000928 + 30 SYM.CRD. -2.3360652 -0.0000447 + 31 SYM.CRD. 0.1542119 0.0000507 + 32 SYM.CRD. -0.4978641 -0.0000317 + 33 SYM.CRD. 0.3699268 -0.0000455 + 34 SYM.CRD. -0.0076373 -0.0000470 + 35 SYM.CRD. -0.6909210 -0.0000476 + 36 SYM.CRD. 0.5001268 -0.0001311 + 37 SYM.CRD. -0.0205111 -0.0000459 + 38 SYM.CRD. 0.2774413 0.0000172 + 39 SYM.CRD. -0.7493656 -0.0000281 + 40 SYM.CRD. -0.2284457 0.0000598 + 41 SYM.CRD. -0.1154713 0.0000943 + 42 SYM.CRD. 0.5870797 0.0000279 + 43 SYM.CRD. 0.3201713 0.0001753 + 44 SYM.CRD. -0.0479221 0.0001140 + 45 SYM.CRD. 0.2025605 -0.0001248 + 46 SYM.CRD. 0.1670043 0.0000411 + 47 SYM.CRD. 0.0376895 -0.0000036 + 48 SYM.CRD. 1.4839087 -0.0000266 + 49 SYM.CRD. 0.0072803 0.0000767 + 50 SYM.CRD. -0.2738559 -0.0000099 + 51 SYM.CRD. -0.4067272 0.0000291 + 52 SYM.CRD. 0.4193571 -0.0000096 + 53 SYM.CRD. 0.5507517 0.0000322 + 54 SYM.CRD. -0.1774324 -0.0001222 + 55 SYM.CRD. 0.1330766 0.0000460 + 56 SYM.CRD. 0.4052374 0.0000150 + 57 SYM.CRD. 0.4248629 -0.0000013 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002854 RMS GRADIENT = 0.0000913 + + NSERCH: 22 E= -644.6756962613 GRAD. MAX= 0.0002854 R.M.S.= 0.0000913 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000008384 + PREDICTED ENERGY CHANGE WAS -0.0000005704 RATIO= 1.470 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.012321 + RADIUS OF STEP TAKEN= 0.01232 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001003 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0834785331 -0.1994593155 0.3021127049 + CARBON 6.0 0.7853015819 2.0603212347 -0.6139204411 + CARBON 6.0 2.8144942897 0.9335201755 0.0030513588 + CARBON 6.0 2.1605762539 2.0671228776 -0.4598039680 + CARBON 6.0 -3.6165829528 0.9197321557 -0.1165469040 + CARBON 6.0 0.6959728351 -0.2292592605 0.1486881867 + CARBON 6.0 0.0602486307 0.9232285221 -0.3085650517 + OXYGEN 8.0 0.6304367490 -2.4904260558 0.8758434918 + OXYGEN 8.0 -1.9466160834 1.2045388962 1.6012680969 + OXYGEN 8.0 -1.3063409072 -1.5376929496 0.3360791512 + CARBON 6.0 0.0345005596 -1.5042402896 0.4876834574 + CARBON 6.0 -2.2445522345 1.0409438541 0.4450925431 + OXYGEN 8.0 -1.3066420342 0.9805577394 -0.5514610864 + HYDROGEN 1.0 -1.6775453893 -2.3808877587 0.5864519434 + HYDROGEN 1.0 2.5688057088 -1.0855565777 0.6563005179 + HYDROGEN 1.0 0.2592843935 2.9212830120 -0.9718381306 + HYDROGEN 1.0 3.8788178000 0.9336472321 0.1274454403 + HYDROGEN 1.0 2.7169188706 2.9524053019 -0.6979175937 + HYDROGEN 1.0 -3.7086152562 -0.0275896299 -0.6294330693 + HYDROGEN 1.0 -4.3422582357 0.9863851553 0.6776091210 + HYDROGEN 1.0 -3.7892073409 1.7052384659 -0.8404747478 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231190 1.0705885 + 2 STRETCH 1 6 2.6385875 1.3962805 + 3 STRETCH 1 3 2.6099191 1.3811098 + 4 STRETCH 2 7 2.6129680 1.3827232 + 5 STRETCH 2 4 2.6151914 1.3838998 + 6 STRETCH 2 16 2.0230259 1.0705393 + 7 STRETCH 3 4 2.6231813 1.3881279 + 8 STRETCH 3 17 2.0249703 1.0715682 + 9 STRETCH 4 18 2.0264526 1.0723526 + 10 STRETCH 5 20 2.0368152 1.0778363 + 11 STRETCH 5 12 2.8109313 1.4874809 + 12 STRETCH 5 21 2.0448292 1.0820771 + 13 STRETCH 5 19 2.0431257 1.0811756 + 14 STRETCH 6 11 2.7888924 1.4758184 + 15 STRETCH 6 7 2.6330698 1.3933606 + 16 STRETCH 7 13 2.6257504 1.3894874 + 17 STRETCH 8 11 2.2976850 1.2158826 + 18 STRETCH 9 12 2.2773129 1.2051022 + 19 STRETCH 10 14 1.8041261 0.9547025 + 20 STRETCH 10 11 2.5507513 1.3497995 + 21 STRETCH 12 13 2.5886081 1.3698325 + 22 BEND 1 3 17 2.0951779 120.0448512 + 23 BEND 1 3 4 2.0860839 119.5238022 + 24 BEND 1 6 11 2.0248241 116.0138723 + 25 BEND 1 6 7 2.0621178 118.1506454 + 26 BEND 2 7 13 2.0300778 116.3148903 + 27 BEND 2 4 3 2.0958535 120.0835606 + 28 BEND 2 7 6 2.1099648 120.8920780 + 29 BEND 2 4 18 2.0885179 119.6632593 + 30 BEND 3 1 6 2.1172778 121.3110794 + 31 BEND 3 1 15 2.1067565 120.7082553 + 32 BEND 3 4 18 2.0988122 120.2530814 + 33 BEND 4 3 17 2.1019228 120.4313047 + 34 BEND 4 2 16 2.1194921 121.4379530 + 35 BEND 4 2 7 2.0950262 120.0361567 + 36 BEND 5 12 13 1.9318581 110.6873161 + 37 BEND 5 12 9 2.2159868 126.9666918 + 38 BEND 6 11 8 2.1583912 123.6667037 + 39 BEND 6 7 13 2.1416207 122.7058248 + 40 BEND 6 1 15 2.0591430 117.9802028 + 41 BEND 6 11 10 2.0273354 116.1577620 + 42 BEND 7 13 12 2.1510062 123.2435751 + 43 BEND 7 6 11 2.1962339 125.8349341 + 44 BEND 7 2 16 2.0686583 118.5253875 + 45 BEND 8 11 10 2.0974325 120.1740277 + 46 BEND 9 12 13 2.1349175 122.3217631 + 47 BEND 11 10 14 1.9591553 112.2513312 + 48 BEND 12 5 19 1.9060722 109.2098900 + 49 BEND 12 5 21 1.9183517 109.9134574 + 50 BEND 12 5 20 1.9153475 109.7413298 + 51 BEND 19 5 21 1.8808456 107.7645124 + 52 BEND 19 5 20 1.9245248 110.2671490 + 53 BEND 20 5 21 1.9183911 109.9157121 + 54 TORSION 1 6 7 13 3.0907568 177.0873212 + 55 TORSION 1 3 4 18 -3.1388708 -179.8440471 + 56 TORSION 1 6 7 2 0.0106345 0.6093142 + 57 TORSION 1 3 4 2 0.0047228 0.2705951 + 58 TORSION 1 6 11 10 -3.1378023 -179.7828312 + 59 TORSION 1 6 11 8 -0.0040112 -0.2298230 + 60 TORSION 2 7 6 11 -3.1260535 -179.1096715 + 61 TORSION 2 4 3 17 -3.1381689 -179.8038337 + 62 TORSION 2 7 13 12 -1.8972559 -108.7047547 + 63 TORSION 3 1 6 7 -0.0073146 -0.4190982 + 64 TORSION 3 4 2 16 -3.1384605 -179.8205395 + 65 TORSION 3 4 2 7 -0.0014365 -0.0823026 + 66 TORSION 3 1 6 11 3.1298535 179.3273988 + 67 TORSION 4 2 7 13 -3.0902990 -177.0610911 + 68 TORSION 4 3 1 15 3.1369312 179.7329173 + 69 TORSION 4 2 7 6 -0.0064065 -0.3670647 + 70 TORSION 4 3 1 6 -0.0002557 -0.0146504 + 71 TORSION 5 12 13 7 -3.0170945 -172.8667808 + 72 TORSION 6 11 10 14 -3.1222092 -178.8894126 + 73 TORSION 6 7 13 12 1.3031820 74.6668278 + 74 TORSION 6 7 2 16 3.1307496 179.3787397 + 75 TORSION 6 1 3 17 -3.1405544 -179.9405136 + 76 TORSION 7 6 11 10 -0.0010217 -0.0585366 + 77 TORSION 7 6 11 8 3.1327695 179.4944716 + 78 TORSION 7 2 4 18 -3.1410401 -179.9683386 + 79 TORSION 7 6 1 15 3.1385674 179.8266650 + 80 TORSION 7 13 12 9 0.1537331 8.8082553 + 81 TORSION 8 11 10 14 0.0268941 1.5409162 + 82 TORSION 9 12 5 19 -2.1252806 -121.7696083 + 83 TORSION 9 12 5 21 2.0979703 120.2048410 + 84 TORSION 9 12 5 20 -0.0137474 -0.7876660 + 85 TORSION 11 6 1 15 -0.0074497 -0.4268380 + 86 TORSION 11 6 7 13 -0.0459312 -2.6316645 + 87 TORSION 13 12 5 19 1.0472333 60.0020489 + 88 TORSION 13 12 5 21 -1.0127011 -58.0235017 + 89 TORSION 13 12 5 20 -3.1244188 -179.0160088 + 90 TORSION 13 7 2 16 0.0468571 2.6847134 + 91 TORSION 15 1 3 17 -0.0033675 -0.1929460 + 92 TORSION 16 2 4 18 0.0051212 0.2934245 + 93 TORSION 17 3 4 18 0.0014229 0.0815241 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7624243 * 1.3811098 * 2.3924581 * 5.8239648 + 2 CARB 2.7624243 * 0.0000000 2.4016573 * 1.3838998 * 4.5743755 + 3 CARB 1.3811098 * 2.4016573 * 0.0000000 1.3881279 * 6.4322040 + 4 CARB 2.3924581 * 1.3838998 * 1.3881279 * 0.0000000 5.8999915 + 5 CARB 5.8239648 4.5743755 6.4322040 5.8999915 0.0000000 + 6 CARB 1.3962805 * 2.4148976 * 2.4210327 * 2.7908237 * 4.4708689 + 7 CARB 2.3930764 * 1.3827232 * 2.7718369 * 2.3964022 * 3.6818438 + 8 OXYG 2.7729093 * 4.7908956 4.1539477 4.9896426 5.5363521 + 9 OXYG 4.4610176 3.6197787 5.0295049 4.6755853 2.4126319 * + 10 OXYG 3.6445711 4.2688609 4.8165428 5.0643501 3.4030908 + 11 CARB 2.4362267 * 3.8056973 3.7290628 4.2629292 4.4239290 + 12 CARB 4.5045414 3.3675886 5.0794578 4.6127040 1.4874809 * + 13 OXYG 3.6897081 2.3549986 * 4.1585408 3.6346427 2.3513139 * + 14 HYDR 4.3571527 5.2183183 5.6128492 5.9674641 3.8920645 + 15 HYDR 1.0705885 * 3.8328704 2.1362978 * 3.3692326 6.5480920 + 16 HYDR 3.8327102 1.0705393 * 3.3809330 2.1463176 * 4.4452308 + 17 HYDR 2.1301836 * 3.3747385 1.0715682 * 2.1405567 * 7.4993839 + 18 HYDR 3.3668320 2.1293226 * 2.1393400 * 1.0723526 * 6.6770500 + 19 HYDR 5.8690431 4.9552902 6.6238000 6.2341001 1.0811756 * + 20 HYDR 6.5450224 5.3956702 7.1886667 6.6894364 1.0778363 * + 21 HYDR 6.2786797 4.5938592 6.7019371 5.9729218 1.0820771 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3962805 * 2.3930764 * 2.7729093 * 4.4610176 3.6445711 + 2 CARB 2.4148976 * 1.3827232 * 4.7908956 3.6197787 4.2688609 + 3 CARB 2.4210327 * 2.7718369 * 4.1539477 5.0295049 4.8165428 + 4 CARB 2.7908237 * 2.3964022 * 4.9896426 4.6755853 5.0643501 + 5 CARB 4.4708689 3.6818438 5.5363521 2.4126319 * 3.4030908 + 6 CARB 0.0000000 1.3933606 * 2.3761155 * 3.3390181 2.3992446 * + 7 CARB 1.3933606 * 0.0000000 3.6580016 2.7846192 * 2.8877790 * + 8 OXYG 2.3761155 * 3.6580016 0.0000000 4.5629166 2.2248941 * + 9 OXYG 3.3390181 2.7846192 * 4.5629166 0.0000000 3.0871493 + 10 OXYG 2.3992446 * 2.8877790 * 2.2248941 * 3.0871493 0.0000000 + 11 CARB 1.4758184 * 2.5548541 * 1.2158826 * 3.5358703 1.3497995 * + 12 CARB 3.2168244 2.4277487 * 4.5740225 1.2051022 * 2.7461777 * + 13 OXYG 2.4421983 * 1.3894874 * 4.2234111 2.2569841 * 2.6700776 * + 14 HYDR 3.2333777 3.8390322 2.3286321 * 3.7359785 0.9547025 * + 15 HYDR 2.1209475 * 3.3554496 2.4039824 * 5.1503917 3.9145537 + 16 HYDR 3.3722682 2.1146556 * 5.7304691 3.7992214 4.9034984 + 17 HYDR 3.3887025 3.8433949 4.7787401 6.0150823 5.7477753 + 18 HYDR 3.8631533 3.3655684 6.0377599 5.4854216 6.1169233 + 19 HYDR 4.4773362 3.9001726 5.2114099 3.0981946 2.9972567 * + 20 HYDR 5.2097333 4.5120500 6.0708491 2.5767884 * 3.9628786 + 21 HYDR 4.9837301 3.9639348 6.3310823 3.0996695 4.2503540 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4362267 * 4.5045414 3.6897081 4.3571527 1.0705885 * + 2 CARB 3.8056973 3.3675886 2.3549986 * 5.2183183 3.8328704 + 3 CARB 3.7290628 5.0794578 4.1585408 5.6128492 2.1362978 * + 4 CARB 4.2629292 4.6127040 3.6346427 5.9674641 3.3692326 + 5 CARB 4.4239290 1.4874809 * 2.3513139 * 3.8920645 6.5480920 + 6 CARB 1.4758184 * 3.2168244 2.4421983 * 3.2333777 2.1209475 * + 7 CARB 2.5548541 * 2.4277487 * 1.3894874 * 3.8390322 3.3554496 + 8 OXYG 1.2158826 * 4.5740225 4.2234111 2.3286321 * 2.4039824 * + 9 OXYG 3.5358703 1.2051022 * 2.2569841 * 3.7359785 5.1503917 + 10 OXYG 1.3497995 * 2.7461777 * 2.6700776 * 0.9547025 * 3.9145537 + 11 CARB 0.0000000 3.4167028 3.0087715 1.9259718 * 2.5741854 * + 12 CARB 3.4167028 0.0000000 1.3698325 * 3.4713702 5.2664056 + 13 OXYG 3.0087715 1.3698325 * 0.0000000 3.5681552 4.5548449 + 14 HYDR 1.9259718 * 3.4713702 3.5681552 0.0000000 4.4400742 + 15 HYDR 2.5741854 * 5.2664056 4.5548449 4.4400742 0.0000000 + 16 HYDR 4.6654033 3.4369413 2.5288845 * 5.8559877 4.9030080 + 17 HYDR 4.5663817 6.1325421 5.2299243 6.4861391 2.4643464 * + 18 HYDR 5.3350452 5.4384145 4.4831545 7.0288645 4.2615702 + 19 HYDR 4.1760463 2.1070951 * 2.6061305 * 3.3379085 6.4944914 + 20 HYDR 5.0393754 2.1112582 * 3.2749982 4.2950589 7.2149984 + 21 HYDR 5.1658010 2.1165845 * 2.6022724 * 4.8157724 7.1030418 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8327102 2.1301836 * 3.3668320 5.8690431 6.5450224 + 2 CARB 1.0705393 * 3.3747385 2.1293226 * 4.9552902 5.3956702 + 3 CARB 3.3809330 1.0715682 * 2.1393400 * 6.6238000 7.1886667 + 4 CARB 2.1463176 * 2.1405567 * 1.0723526 * 6.2341001 6.6894364 + 5 CARB 4.4452308 7.4993839 6.6770500 1.0811756 * 1.0778363 * + 6 CARB 3.3722682 3.3887025 3.8631533 4.4773362 5.2097333 + 7 CARB 2.1146556 * 3.8433949 3.3655684 3.9001726 4.5120500 + 8 OXYG 5.7304691 4.7787401 6.0377599 5.2114099 6.0708491 + 9 OXYG 3.7992214 6.0150823 5.4854216 3.0981946 2.5767884 * + 10 OXYG 4.9034984 5.7477753 6.1169233 2.9972567 * 3.9628786 + 11 CARB 4.6654033 4.5663817 5.3350452 4.1760463 5.0393754 + 12 CARB 3.4369413 6.1325421 5.4384145 2.1070951 * 2.1112582 * + 13 OXYG 2.5288845 * 5.2299243 4.4831545 2.6061305 * 3.2749982 + 14 HYDR 5.8559877 6.4861391 7.0288645 3.3379085 4.2950589 + 15 HYDR 4.9030080 2.4643464 * 4.2615702 6.4944914 7.2149984 + 16 HYDR 0.0000000 4.2731888 2.4730484 * 4.9555342 5.2572522 + 17 HYDR 4.2731888 0.0000000 2.4711571 * 7.6854396 8.2396330 + 18 HYDR 2.4730484 * 2.4711571 * 0.0000000 7.0832583 7.4558226 + 19 HYDR 4.9555342 7.6854396 7.0832583 0.0000000 1.7714422 * + 20 HYDR 5.2572522 8.2396330 7.4558226 1.7714422 * 0.0000000 + 21 HYDR 4.2292205 7.7672925 6.6261170 1.7474916 * 1.7683874 * + + 21 HYDR + + 1 CARB 6.2786797 + 2 CARB 4.5938592 + 3 CARB 6.7019371 + 4 CARB 5.9729218 + 5 CARB 1.0820771 * + 6 CARB 4.9837301 + 7 CARB 3.9639348 + 8 OXYG 6.3310823 + 9 OXYG 3.0996695 + 10 OXYG 4.2503540 + 11 CARB 5.1658010 + 12 CARB 2.1165845 * + 13 OXYG 2.6022724 * + 14 HYDR 4.8157724 + 15 HYDR 7.1030418 + 16 HYDR 4.2292205 + 17 HYDR 7.7672925 + 18 HYDR 6.6261170 + 19 HYDR 1.7474916 * + 20 HYDR 1.7683874 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 366.1 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 366.1 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756799573 -644.6756799573 0.001059292 0.000440751 0.000000000 0.000000000 26073543 590515 + 2 1 0 -644.6756953364 -0.0000153791 0.000508727 0.000151764 0.000000000 0.000000000 22410765 776608 + 3 2 0 -644.6756972799 -0.0000019435 0.000107510 0.000030830 0.000000000 0.000000000 21349189 803797 + 4 3 0 -644.6756973289 -0.0000000490 0.000075052 0.000013699 0.000000000 0.000000000 19428322 851172 + 5 4 0 -644.6756973435 -0.0000000145 0.000030879 0.000007421 0.000000000 0.000000000 19157786 857610 + 6 5 0 -644.6756973458 -0.0000000024 0.000016165 0.000001913 0.000000000 0.000000000 17667746 890103 + 7 6 0 -644.6756973466 -0.0000000007 0.000007026 0.000001086 0.000000000 0.000000000 16219395 921755 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.6 SECONDS ( 1.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756973466 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 10.71 TOTAL CPU TIME = 376.8 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 376.9 SECONDS, CPU UTILIZATION IS 99.97% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 377.0 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 377.1 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 380.4 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 380.5 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 23 ENERGY= -644.6756973 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0001902 0.0002006 0.0002333 + 2 CARBON 6.0 0.0001948 0.0001301 0.0000067 + 3 CARBON 6.0 -0.0000219 -0.0002330 0.0000261 + 4 CARBON 6.0 -0.0001737 0.0000785 -0.0000941 + 5 CARBON 6.0 -0.0000437 0.0001058 0.0000849 + 6 CARBON 6.0 -0.0001512 0.0000614 -0.0000783 + 7 CARBON 6.0 0.0000306 -0.0001405 0.0000408 + 8 OXYGEN 8.0 -0.0000047 0.0000139 -0.0000427 + 9 OXYGEN 8.0 -0.0000118 0.0002385 -0.0000044 + 10 OXYGEN 8.0 -0.0000387 0.0000013 0.0000767 + 11 CARBON 6.0 0.0000387 -0.0000330 -0.0000336 + 12 CARBON 6.0 0.0000287 -0.0004485 0.0000303 + 13 OXYGEN 8.0 -0.0000288 0.0000228 -0.0000203 + 14 HYDROGEN 1.0 0.0000204 0.0000117 -0.0000414 + 15 HYDROGEN 1.0 -0.0000403 -0.0000517 -0.0000721 + 16 HYDROGEN 1.0 -0.0000441 -0.0000314 -0.0000058 + 17 HYDROGEN 1.0 0.0000005 0.0000474 -0.0000153 + 18 HYDROGEN 1.0 0.0000328 -0.0000233 0.0000009 + 19 HYDROGEN 1.0 0.0000094 0.0000467 -0.0000950 + 20 HYDROGEN 1.0 0.0000096 -0.0000092 0.0000018 + 21 HYDROGEN 1.0 0.0000031 0.0000120 0.0000013 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6282602 0.0001074 + 2 SYM.CRD. 0.9970958 -0.0000190 + 3 SYM.CRD. 0.0339793 -0.0000598 + 4 SYM.CRD. -1.1116436 0.0000065 + 5 SYM.CRD. 1.4111170 0.0000615 + 6 SYM.CRD. -2.7988365 0.0000727 + 7 SYM.CRD. 1.0547663 0.0000270 + 8 SYM.CRD. 0.0924754 0.0001354 + 9 SYM.CRD. 1.4973922 -0.0000131 + 10 SYM.CRD. 0.8455042 -0.0000048 + 11 SYM.CRD. 0.2768890 0.0000150 + 12 SYM.CRD. -0.3819148 0.0000259 + 13 SYM.CRD. -2.7896713 0.0000115 + 14 SYM.CRD. 0.2681774 -0.0000106 + 15 SYM.CRD. 1.3969090 0.0000139 + 16 SYM.CRD. 1.7507734 0.0000380 + 17 SYM.CRD. 1.3383442 -0.0001025 + 18 SYM.CRD. -1.1794646 0.0000308 + 19 SYM.CRD. -0.0404301 0.0000356 + 20 SYM.CRD. -1.6821645 0.0000103 + 21 SYM.CRD. -1.1350960 0.0000156 + 22 SYM.CRD. 0.5276140 -0.0000213 + 23 SYM.CRD. -2.1669360 0.0000038 + 24 SYM.CRD. 0.6338592 0.0000042 + 25 SYM.CRD. -0.2305962 -0.0000323 + 26 SYM.CRD. -0.3612652 0.0000240 + 27 SYM.CRD. 0.7441370 0.0000277 + 28 SYM.CRD. 0.1253289 -0.0000338 + 29 SYM.CRD. -0.4372642 -0.0000614 + 30 SYM.CRD. -2.3350236 -0.0000207 + 31 SYM.CRD. 0.1530755 0.0000765 + 32 SYM.CRD. -0.4963031 -0.0000255 + 33 SYM.CRD. 0.3705800 -0.0000503 + 34 SYM.CRD. -0.0068506 -0.0000186 + 35 SYM.CRD. -0.6894704 -0.0000955 + 36 SYM.CRD. 0.5012555 -0.0001298 + 37 SYM.CRD. -0.0200698 -0.0000403 + 38 SYM.CRD. 0.2776195 -0.0000097 + 39 SYM.CRD. -0.7491899 -0.0000538 + 40 SYM.CRD. -0.2285997 0.0000413 + 41 SYM.CRD. -0.1153180 0.0000533 + 42 SYM.CRD. 0.5871436 0.0000207 + 43 SYM.CRD. 0.3200877 0.0001304 + 44 SYM.CRD. -0.0480130 0.0001021 + 45 SYM.CRD. 0.2025417 -0.0001323 + 46 SYM.CRD. 0.1670769 0.0000671 + 47 SYM.CRD. 0.0376945 -0.0000090 + 48 SYM.CRD. 1.4836121 -0.0000249 + 49 SYM.CRD. 0.0077611 0.0000994 + 50 SYM.CRD. -0.2735857 0.0000103 + 51 SYM.CRD. -0.4061331 0.0000728 + 52 SYM.CRD. 0.4189305 0.0000041 + 53 SYM.CRD. 0.5509396 0.0000388 + 54 SYM.CRD. -0.1777010 -0.0001796 + 55 SYM.CRD. 0.1328324 0.0000625 + 56 SYM.CRD. 0.4051968 0.0000070 + 57 SYM.CRD. 0.4252479 0.0000254 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004485 RMS GRADIENT = 0.0001029 + + NSERCH: 23 E= -644.6756973466 GRAD. MAX= 0.0004485 R.M.S.= 0.0001029 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000010853 + PREDICTED ENERGY CHANGE WAS -0.0000007076 RATIO= 1.534 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.018867 + RADIUS OF STEP TAKEN= 0.01887 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001900 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0830898264 -0.1991119390 0.3023670318 + CARBON 6.0 0.7856952613 2.0605603938 -0.6148733352 + CARBON 6.0 2.8146709037 0.9333326087 0.0019779437 + CARBON 6.0 2.1611944923 2.0667792471 -0.4615171903 + CARBON 6.0 -3.6163611806 0.9211133026 -0.1160857889 + CARBON 6.0 0.6957265733 -0.2286522075 0.1488717240 + CARBON 6.0 0.0602946082 0.9240831326 -0.3086558751 + OXYGEN 8.0 0.6290519328 -2.4881218500 0.8812401103 + OXYGEN 8.0 -1.9460372880 1.1994501261 1.6026648111 + OXYGEN 8.0 -1.3061550101 -1.5386055569 0.3305643869 + CARBON 6.0 0.0339661637 -1.5033815729 0.4881668379 + CARBON 6.0 -2.2443177902 1.0396429174 0.4460332418 + OXYGEN 8.0 -1.3066186805 0.9821690457 -0.5509493223 + HYDROGEN 1.0 -1.6774425887 -2.3818562741 0.5806930577 + HYDROGEN 1.0 2.5687361925 -1.0850531647 0.6564904215 + HYDROGEN 1.0 0.2602703947 2.9218219154 -0.9729284309 + HYDROGEN 1.0 3.8790645903 0.9326958805 0.1257616937 + HYDROGEN 1.0 2.7178206575 2.9516124504 -0.7006428379 + HYDROGEN 1.0 -3.7104405529 -0.0271566766 -0.6269218411 + HYDROGEN 1.0 -4.3425036450 0.9914411496 0.6773118551 + HYDROGEN 1.0 -3.7860410888 1.7052817883 -0.8420871837 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231082 1.0705828 + 2 STRETCH 1 6 2.6383243 1.3961412 + 3 STRETCH 1 3 2.6102001 1.3812585 + 4 STRETCH 2 7 2.6127167 1.3825903 + 5 STRETCH 2 4 2.6154483 1.3840357 + 6 STRETCH 2 16 2.0230187 1.0705355 + 7 STRETCH 3 4 2.6229509 1.3880059 + 8 STRETCH 3 17 2.0249688 1.0715674 + 9 STRETCH 4 18 2.0264556 1.0723542 + 10 STRETCH 5 20 2.0367956 1.0778259 + 11 STRETCH 5 12 2.8108873 1.4874576 + 12 STRETCH 5 21 2.0447407 1.0820303 + 13 STRETCH 5 19 2.0431953 1.0812124 + 14 STRETCH 6 11 2.7888559 1.4757991 + 15 STRETCH 6 7 2.6333751 1.3935222 + 16 STRETCH 7 13 2.6256531 1.3894359 + 17 STRETCH 8 11 2.2976668 1.2158730 + 18 STRETCH 9 12 2.2773403 1.2051167 + 19 STRETCH 10 14 1.8041595 0.9547202 + 20 STRETCH 10 11 2.5507829 1.3498163 + 21 STRETCH 12 13 2.5886881 1.3698748 + 22 BEND 1 3 17 2.0949648 120.0326405 + 23 BEND 1 3 4 2.0860589 119.5223685 + 24 BEND 1 6 11 2.0248235 116.0138405 + 25 BEND 1 6 7 2.0620336 118.1458228 + 26 BEND 2 7 13 2.0299359 116.3067591 + 27 BEND 2 4 3 2.0958157 120.0813958 + 28 BEND 2 7 6 2.1099779 120.8928285 + 29 BEND 2 4 18 2.0884782 119.6609861 + 30 BEND 3 1 6 2.1173611 121.3158523 + 31 BEND 3 1 15 2.1061392 120.6728869 + 32 BEND 3 4 18 2.0988894 120.2575049 + 33 BEND 4 3 17 2.1021606 120.4449319 + 34 BEND 4 2 16 2.1190801 121.4143452 + 35 BEND 4 2 7 2.0950700 120.0386662 + 36 BEND 5 12 13 1.9315955 110.6722704 + 37 BEND 5 12 9 2.2162684 126.9828237 + 38 BEND 6 11 8 2.1584612 123.6707168 + 39 BEND 6 7 13 2.1417495 122.7132046 + 40 BEND 6 1 15 2.0596713 118.0104742 + 41 BEND 6 11 10 2.0273797 116.1603004 + 42 BEND 7 13 12 2.1510767 123.2476155 + 43 BEND 7 6 11 2.1963192 125.8398188 + 44 BEND 7 2 16 2.0690264 118.5464798 + 45 BEND 8 11 10 2.0973155 120.1673253 + 46 BEND 9 12 13 2.1348878 122.3200598 + 47 BEND 11 10 14 1.9590389 112.2446599 + 48 BEND 12 5 19 1.9057201 109.1897171 + 49 BEND 12 5 21 1.9182015 109.9048506 + 50 BEND 12 5 20 1.9156474 109.7585119 + 51 BEND 19 5 21 1.8806912 107.7556680 + 52 BEND 19 5 20 1.9245185 110.2667873 + 53 BEND 20 5 21 1.9187396 109.9356787 + 54 TORSION 1 6 7 13 3.0914602 177.1276214 + 55 TORSION 1 3 4 18 -3.1388961 -179.8455003 + 56 TORSION 1 6 7 2 0.0113432 0.6499166 + 57 TORSION 1 3 4 2 0.0048406 0.2773454 + 58 TORSION 1 6 11 10 -3.1326092 -179.4852857 + 59 TORSION 1 6 11 8 0.0008004 0.0458568 + 60 TORSION 2 7 6 11 -3.1254817 -179.0769091 + 61 TORSION 2 4 3 17 -3.1382947 -179.8110402 + 62 TORSION 2 7 13 12 -1.9007093 -108.9026182 + 63 TORSION 3 1 6 7 -0.0083978 -0.4811569 + 64 TORSION 3 4 2 16 -3.1389173 -179.8467156 + 65 TORSION 3 4 2 7 -0.0019199 -0.1100019 + 66 TORSION 3 1 6 11 3.1288941 179.2724277 + 67 TORSION 4 2 7 13 -3.0902434 -177.0579030 + 68 TORSION 4 3 1 15 3.1362735 179.6952369 + 69 TORSION 4 2 7 6 -0.0063470 -0.3636541 + 70 TORSION 4 3 1 6 0.0004247 0.0243346 + 71 TORSION 5 12 13 7 -3.0178256 -172.9086688 + 72 TORSION 6 11 10 14 -3.1231602 -178.9439011 + 73 TORSION 6 7 13 12 1.2997291 74.4689901 + 74 TORSION 6 7 2 16 3.1307813 179.3805556 + 75 TORSION 6 1 3 17 -3.1396318 -179.8876497 + 76 TORSION 7 6 11 10 0.0043055 0.2466887 + 77 TORSION 7 6 11 8 3.1377151 179.7778312 + 78 TORSION 7 2 4 18 -3.1413813 -179.9878912 + 79 TORSION 7 6 1 15 3.1387906 179.8394536 + 80 TORSION 7 13 12 9 0.1533670 8.7872823 + 81 TORSION 8 11 10 14 0.0263096 1.5074266 + 82 TORSION 9 12 5 19 -2.1195984 -121.4440419 + 83 TORSION 9 12 5 21 2.1041378 120.5582178 + 84 TORSION 9 12 5 20 -0.0081075 -0.4645276 + 85 TORSION 11 6 1 15 -0.0071028 -0.4069617 + 86 TORSION 11 6 7 13 -0.0453647 -2.5992042 + 87 TORSION 13 12 5 19 1.0533089 60.3501517 + 88 TORSION 13 12 5 21 -1.0061402 -57.6475886 + 89 TORSION 13 12 5 20 -3.1183856 -178.6703340 + 90 TORSION 13 7 2 16 0.0468849 2.6863067 + 91 TORSION 15 1 3 17 -0.0037830 -0.2167474 + 92 TORSION 16 2 4 18 0.0048066 0.2753951 + 93 TORSION 17 3 4 18 0.0011539 0.0661141 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7623688 * 1.3812585 * 2.3924636 * 5.8235512 + 2 CARB 2.7623688 * 0.0000000 2.4016432 * 1.3840357 * 4.5744103 + 3 CARB 1.3812585 * 2.4016432 * 0.0000000 1.3880059 * 6.4321273 + 4 CARB 2.3924636 * 1.3840357 * 1.3880059 * 0.0000000 5.9001714 + 5 CARB 5.8235512 4.5744103 6.4321273 5.9001714 0.0000000 + 6 CARB 1.3961412 * 2.4149317 * 2.4210972 * 2.7909096 * 4.4706000 + 7 CARB 2.3930350 * 1.3825903 * 2.7718528 * 2.3964351 * 3.6816966 + 8 OXYG 2.7728842 * 4.7909710 4.1540803 4.9897477 5.5354382 + 9 OXYG 4.4587684 3.6223403 5.0296480 4.6778692 2.4127903 * + 10 OXYG 3.6444504 4.2689209 4.8166019 5.0644551 3.4039339 + 11 CARB 2.4360929 * 3.8057163 3.7291118 4.2629859 4.4235943 + 12 CARB 4.5035109 3.3687942 5.0795525 4.6138049 1.4874576 * + 13 OXYG 3.6896744 2.3547382 * 4.1585023 3.6345709 2.3511156 * + 14 HYDR 4.3569992 5.2183803 5.6128845 5.9675535 3.8928799 + 15 HYDR 1.0705828 * 3.8328169 2.1360598 * 3.3689878 6.5480537 + 16 HYDR 3.8326593 1.0705355 * 3.3807535 2.1461947 * 4.4458168 + 17 HYDR 2.1301887 * 3.3748411 1.0715674 * 2.1405885 * 7.4993354 + 18 HYDR 3.3668941 2.1294222 * 2.1392778 * 1.0723542 * 6.6773118 + 19 HYDR 5.8701057 4.9572114 6.6253403 6.2360263 1.0812124 * + 20 HYDR 6.5457048 5.3954780 7.1892002 6.6896467 1.0778259 * + 21 HYDR 6.2756026 4.5911461 6.6990858 5.9703538 1.0820303 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961412 * 2.3930350 * 2.7728842 * 4.4587684 3.6444504 + 2 CARB 2.4149317 * 1.3825903 * 4.7909710 3.6223403 4.2689209 + 3 CARB 2.4210972 * 2.7718528 * 4.1540803 5.0296480 4.8166019 + 4 CARB 2.7909096 * 2.3964351 * 4.9897477 4.6778692 5.0644551 + 5 CARB 4.4706000 3.6816966 5.5354382 2.4127903 * 3.4039339 + 6 CARB 0.0000000 1.3935222 * 2.3761338 * 3.3364512 2.3992749 * + 7 CARB 1.3935222 * 0.0000000 3.6582072 2.7846618 * 2.8880136 * + 8 OXYG 2.3761338 * 3.6582072 0.0000000 4.5551866 2.2248260 * + 9 OXYG 3.3364512 2.7846618 * 4.5551866 0.0000000 3.0862012 + 10 OXYG 2.3992749 * 2.8880136 * 2.2248260 * 3.0862012 0.0000000 + 11 CARB 1.4757991 * 2.5550351 * 1.2158730 * 3.5309798 1.3498163 * + 12 CARB 3.2157018 2.4277867 * 4.5706436 1.2051167 * 2.7460604 * + 13 OXYG 2.4423808 * 1.3894359 * 4.2238497 2.2570160 * 2.6704627 * + 14 HYDR 3.2333712 3.8392587 2.3284196 * 3.7339423 0.9547202 * + 15 HYDR 2.1211469 * 3.3556542 2.4044727 * 5.1475607 3.9149354 + 16 HYDR 3.3724687 2.1147597 * 5.7307445 3.8036875 4.9038959 + 17 HYDR 3.3886434 3.8434096 4.7786320 6.0153315 5.7476758 + 18 HYDR 3.8632399 3.3655570 6.0378819 5.4887949 6.1170112 + 19 HYDR 4.4784780 3.9018706 5.2117269 3.0965690 2.9969729 * + 20 HYDR 5.2107236 4.5123499 6.0716810 2.5773236 * 3.9674656 + 21 HYDR 4.9807973 3.9609492 6.3283124 3.1013371 4.2482646 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4360929 * 4.5035109 3.6896744 4.3569992 1.0705828 * + 2 CARB 3.8057163 3.3687942 2.3547382 * 5.2183803 3.8328169 + 3 CARB 3.7291118 5.0795525 4.1585023 5.6128845 2.1360598 * + 4 CARB 4.2629859 4.6138049 3.6345709 5.9675535 3.3689878 + 5 CARB 4.4235943 1.4874576 * 2.3511156 * 3.8928799 6.5480537 + 6 CARB 1.4757991 * 3.2157018 2.4423808 * 3.2333712 2.1211469 * + 7 CARB 2.5550351 * 2.4277867 * 1.3894359 * 3.8392587 3.3556542 + 8 OXYG 1.2158730 * 4.5706436 4.2238497 2.3284196 * 2.4044727 * + 9 OXYG 3.5309798 1.2051167 * 2.2570160 * 3.7339423 5.1475607 + 10 OXYG 1.3498163 * 2.7460604 * 2.6704627 * 0.9547202 * 3.9149354 + 11 CARB 0.0000000 3.4145756 3.0091348 1.9259280 * 2.5745661 * + 12 CARB 3.4145756 0.0000000 1.3698748 * 3.4707546 5.2653693 + 13 OXYG 3.0091348 1.3698748 * 0.0000000 3.5685839 4.5551832 + 14 HYDR 1.9259280 * 3.4707546 3.5685839 0.0000000 4.4404367 + 15 HYDR 2.5745661 * 5.2653693 4.5551832 4.4404367 0.0000000 + 16 HYDR 4.6656660 3.4393331 2.5289249 * 5.8564045 4.9029652 + 17 HYDR 4.5662449 6.1326848 5.2298849 6.4859842 2.4637258 * + 18 HYDR 5.3351022 5.4399735 4.4829931 7.0289437 4.2613033 + 19 HYDR 4.1765110 2.1068483 * 2.6082312 * 3.3370683 6.4957180 + 20 HYDR 5.0411709 2.1114443 * 3.2749518 4.3001187 7.2164741 + 21 HYDR 5.1630952 2.1164215 * 2.5990746 * 4.8140616 7.1003449 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8326593 2.1301887 * 3.3668941 5.8701057 6.5457048 + 2 CARB 1.0705355 * 3.3748411 2.1294222 * 4.9572114 5.3954780 + 3 CARB 3.3807535 1.0715674 * 2.1392778 * 6.6253403 7.1892002 + 4 CARB 2.1461947 * 2.1405885 * 1.0723542 * 6.2360263 6.6896467 + 5 CARB 4.4458168 7.4993354 6.6773118 1.0812124 * 1.0778259 * + 6 CARB 3.3724687 3.3886434 3.8632399 4.4784780 5.2107236 + 7 CARB 2.1147597 * 3.8434096 3.3655570 3.9018706 4.5123499 + 8 OXYG 5.7307445 4.7786320 6.0378819 5.2117269 6.0716810 + 9 OXYG 3.8036875 6.0153315 5.4887949 3.0965690 2.5773236 * + 10 OXYG 4.9038959 5.7476758 6.1170112 2.9969729 * 3.9674656 + 11 CARB 4.6656660 4.5662449 5.3351022 4.1765110 5.0411709 + 12 CARB 3.4393331 6.1326848 5.4399735 2.1068483 * 2.1114443 * + 13 OXYG 2.5289249 * 5.2298849 4.4829931 2.6082312 * 3.2749518 + 14 HYDR 5.8564045 6.4859842 7.0289437 3.3370683 4.3001187 + 15 HYDR 4.9029652 2.4637258 * 4.2613033 6.4957180 7.2164741 + 16 HYDR 0.0000000 4.2731035 2.4727677 * 4.9580985 5.2569185 + 17 HYDR 4.2731035 0.0000000 2.4713268 * 7.6869004 8.2402574 + 18 HYDR 2.4727677 * 2.4713268 * 0.0000000 7.0852694 7.4558172 + 19 HYDR 4.9580985 7.6869004 7.0852694 0.0000000 1.7714601 * + 20 HYDR 5.2569185 8.2402574 7.4558172 1.7714601 * 0.0000000 + 21 HYDR 4.2272599 7.7645003 6.6237123 1.7473851 * 1.7685566 * + + 21 HYDR + + 1 CARB 6.2756026 + 2 CARB 4.5911461 + 3 CARB 6.6990858 + 4 CARB 5.9703538 + 5 CARB 1.0820303 * + 6 CARB 4.9807973 + 7 CARB 3.9609492 + 8 OXYG 6.3283124 + 9 OXYG 3.1013371 + 10 OXYG 4.2482646 + 11 CARB 5.1630952 + 12 CARB 2.1164215 * + 13 OXYG 2.5990746 * + 14 HYDR 4.8140616 + 15 HYDR 7.1003449 + 16 HYDR 4.2272599 + 17 HYDR 7.7645003 + 18 HYDR 6.6237123 + 19 HYDR 1.7473851 * + 20 HYDR 1.7685566 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 380.4 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 380.5 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 380.4 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 380.6 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756580867 -644.6756580867 0.001609176 0.000697387 0.000000000 0.000000000 26075091 590522 + 2 1 0 -644.6756941132 -0.0000360266 0.000771395 0.000247102 0.000000000 0.000000000 22837970 764406 + 3 2 0 -644.6756986910 -0.0000045778 0.000162753 0.000049958 0.000000000 0.000000000 21851694 791032 + 4 3 0 -644.6756988088 -0.0000001177 0.000109739 0.000021068 0.000000000 0.000000000 19962077 839168 + 5 4 0 -644.6756988446 -0.0000000359 0.000034645 0.000008866 0.000000000 0.000000000 19621277 847191 + 6 5 0 -644.6756988479 -0.0000000032 0.000019602 0.000004700 0.000000000 0.000000000 18100604 879265 + 7 6 0 -644.6756988488 -0.0000000009 0.000009506 0.000001542 0.000000000 0.000000000 16642628 912379 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6756988488 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 10.95 TOTAL CPU TIME = 391.4 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 391.5 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.28 TOTAL CPU TIME = 391.7 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 391.8 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.54 TOTAL CPU TIME = 395.2 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 395.3 SECONDS, CPU UTILIZATION IS 99.96% + + NSERCH= 24 ENERGY= -644.6756988 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000014 0.0001474 0.0003780 + 2 CARBON 6.0 0.0000418 0.0000394 0.0000098 + 3 CARBON 6.0 0.0000220 -0.0001322 -0.0000166 + 4 CARBON 6.0 -0.0000956 0.0000530 -0.0001031 + 5 CARBON 6.0 -0.0000697 0.0001222 0.0000971 + 6 CARBON 6.0 -0.0000896 -0.0000159 -0.0001072 + 7 CARBON 6.0 0.0000204 0.0000108 0.0000464 + 8 OXYGEN 8.0 -0.0000345 0.0000199 -0.0000134 + 9 OXYGEN 8.0 0.0000165 0.0002815 0.0000130 + 10 OXYGEN 8.0 -0.0000280 0.0000042 0.0000938 + 11 CARBON 6.0 0.0000675 -0.0000252 -0.0000894 + 12 CARBON 6.0 -0.0000086 -0.0005634 0.0000604 + 13 OXYGEN 8.0 0.0000085 0.0000360 -0.0000621 + 14 HYDROGEN 1.0 0.0000172 -0.0000111 -0.0000486 + 15 HYDROGEN 1.0 0.0000304 -0.0000289 -0.0001237 + 16 HYDROGEN 1.0 0.0000012 -0.0000043 -0.0000028 + 17 HYDROGEN 1.0 0.0000020 0.0000222 -0.0000231 + 18 HYDROGEN 1.0 0.0000349 -0.0000226 0.0000024 + 19 HYDROGEN 1.0 0.0000298 0.0000544 -0.0001005 + 20 HYDROGEN 1.0 0.0000037 0.0000094 -0.0000051 + 21 HYDROGEN 1.0 0.0000287 0.0000032 -0.0000053 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6281013 0.0001289 + 2 SYM.CRD. 0.9967930 -0.0000275 + 3 SYM.CRD. 0.0337912 -0.0000717 + 4 SYM.CRD. -1.1118959 0.0000436 + 5 SYM.CRD. 1.4115410 0.0000044 + 6 SYM.CRD. -2.7971189 0.0000802 + 7 SYM.CRD. 1.0570531 0.0000886 + 8 SYM.CRD. 0.0941666 0.0001698 + 9 SYM.CRD. 1.4973527 -0.0000210 + 10 SYM.CRD. 0.8458440 0.0000500 + 11 SYM.CRD. 0.2764834 -0.0000214 + 12 SYM.CRD. -0.3798583 0.0000126 + 13 SYM.CRD. -2.7883810 0.0000500 + 14 SYM.CRD. 0.2683265 0.0000164 + 15 SYM.CRD. 1.3973476 0.0000417 + 16 SYM.CRD. 1.7508905 0.0000265 + 17 SYM.CRD. 1.3414126 -0.0000753 + 18 SYM.CRD. -1.1817942 0.0000422 + 19 SYM.CRD. -0.0387347 0.0000463 + 20 SYM.CRD. -1.6837397 -0.0000033 + 21 SYM.CRD. -1.1344869 -0.0000057 + 22 SYM.CRD. 0.5282428 -0.0000093 + 23 SYM.CRD. -2.1675650 -0.0000053 + 24 SYM.CRD. 0.6321383 -0.0000064 + 25 SYM.CRD. -0.2306572 -0.0000433 + 26 SYM.CRD. -0.3613066 0.0000344 + 27 SYM.CRD. 0.7427571 0.0000345 + 28 SYM.CRD. 0.1295886 -0.0000329 + 29 SYM.CRD. -0.4343211 -0.0000046 + 30 SYM.CRD. -2.3334481 0.0000095 + 31 SYM.CRD. 0.1511002 0.0000958 + 32 SYM.CRD. -0.4938437 -0.0000292 + 33 SYM.CRD. 0.3716762 -0.0000436 + 34 SYM.CRD. -0.0056269 0.0000067 + 35 SYM.CRD. -0.6869536 -0.0001307 + 36 SYM.CRD. 0.5032353 -0.0001166 + 37 SYM.CRD. -0.0192622 -0.0000153 + 38 SYM.CRD. 0.2779685 -0.0000289 + 39 SYM.CRD. -0.7487065 -0.0000702 + 40 SYM.CRD. -0.2289108 -0.0000087 + 41 SYM.CRD. -0.1150299 -0.0000290 + 42 SYM.CRD. 0.5872053 0.0000115 + 43 SYM.CRD. 0.3198871 -0.0000143 + 44 SYM.CRD. -0.0483196 0.0000469 + 45 SYM.CRD. 0.2027033 -0.0000789 + 46 SYM.CRD. 0.1670851 0.0000620 + 47 SYM.CRD. 0.0377178 -0.0000039 + 48 SYM.CRD. 1.4832013 0.0000044 + 49 SYM.CRD. 0.0083226 0.0000944 + 50 SYM.CRD. -0.2732523 0.0000410 + 51 SYM.CRD. -0.4054518 0.0001168 + 52 SYM.CRD. 0.4182040 0.0000283 + 53 SYM.CRD. 0.5511042 0.0000323 + 54 SYM.CRD. -0.1776569 -0.0002107 + 55 SYM.CRD. 0.1322943 0.0000784 + 56 SYM.CRD. 0.4052379 -0.0000018 + 57 SYM.CRD. 0.4256484 0.0000546 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005634 RMS GRADIENT = 0.0001076 + + NSERCH: 24 E= -644.6756988488 GRAD. MAX= 0.0005634 R.M.S.= 0.0001076 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000015022 + PREDICTED ENERGY CHANGE WAS -0.0000010151 RATIO= 1.480 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.022168 + RADIUS OF STEP TAKEN= 0.02217 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002341 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0826030164 -0.1989072742 0.3023158204 + CARBON 6.0 0.7863831172 2.0609049025 -0.6159297774 + CARBON 6.0 2.8149917923 0.9329373878 0.0006973506 + CARBON 6.0 2.1621667650 2.0663145676 -0.4633043420 + CARBON 6.0 -3.6160673620 0.9217407120 -0.1154481333 + CARBON 6.0 0.6954292793 -0.2278813828 0.1489478608 + CARBON 6.0 0.0604214477 0.9252441436 -0.3088699476 + OXYGEN 8.0 0.6272164755 -2.4852345636 0.8875420908 + OXYGEN 8.0 -1.9454078782 1.1932633161 1.6042193777 + OXYGEN 8.0 -1.3060972038 -1.5392136605 0.3243559697 + CARBON 6.0 0.0331597452 -1.5021725727 0.4887917392 + CARBON 6.0 -2.2440136919 1.0383250220 0.4470035494 + OXYGEN 8.0 -1.3065338289 0.9844370330 -0.5504005300 + HYDROGEN 1.0 -1.6777060350 -2.3823626534 0.5745232857 + HYDROGEN 1.0 2.5683768460 -1.0847271691 0.6565761330 + HYDROGEN 1.0 0.2617584012 2.9226371442 -0.9740209196 + HYDROGEN 1.0 3.8794413130 0.9311994352 0.1239688121 + HYDROGEN 1.0 2.7190439928 2.9507260593 -0.7034058979 + HYDROGEN 1.0 -3.7117871164 -0.0278508419 -0.6236122166 + HYDROGEN 1.0 -4.3425347405 0.9955704682 0.6773328101 + HYDROGEN 1.0 -3.7835310467 1.7041407686 -0.8437802171 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231134 1.0705856 + 2 STRETCH 1 6 2.6379195 1.3959270 + 3 STRETCH 1 3 2.6105861 1.3814628 + 4 STRETCH 2 7 2.6123584 1.3824006 + 5 STRETCH 2 4 2.6158234 1.3842342 + 6 STRETCH 2 16 2.0230157 1.0705339 + 7 STRETCH 3 4 2.6225842 1.3878119 + 8 STRETCH 3 17 2.0249643 1.0715650 + 9 STRETCH 4 18 2.0264566 1.0723547 + 10 STRETCH 5 20 2.0367944 1.0778253 + 11 STRETCH 5 12 2.8108523 1.4874391 + 12 STRETCH 5 21 2.0446290 1.0819711 + 13 STRETCH 5 19 2.0432798 1.0812572 + 14 STRETCH 6 11 2.7888110 1.4757753 + 15 STRETCH 6 7 2.6337998 1.3937470 + 16 STRETCH 7 13 2.6255684 1.3893911 + 17 STRETCH 8 11 2.2976427 1.2158602 + 18 STRETCH 9 12 2.2773509 1.2051223 + 19 STRETCH 10 14 1.8042451 0.9547654 + 20 STRETCH 10 11 2.5507943 1.3498223 + 21 STRETCH 12 13 2.5887089 1.3698859 + 22 BEND 1 3 17 2.0946129 120.0124804 + 23 BEND 1 3 4 2.0860023 119.5191292 + 24 BEND 1 6 11 2.0248012 116.0125612 + 25 BEND 1 6 7 2.0619821 118.1428698 + 26 BEND 2 7 13 2.0297977 116.2988389 + 27 BEND 2 4 3 2.0957811 120.0794098 + 28 BEND 2 7 6 2.1099198 120.8895013 + 29 BEND 2 4 18 2.0882499 119.6479065 + 30 BEND 3 1 6 2.1174694 121.3220619 + 31 BEND 3 1 15 2.1055173 120.6372558 + 32 BEND 3 4 18 2.0991521 120.2725567 + 33 BEND 4 3 17 2.1025688 120.4683159 + 34 BEND 4 2 16 2.1185877 121.3861337 + 35 BEND 4 2 7 2.0951565 120.0436235 + 36 BEND 5 12 13 1.9314241 110.6624465 + 37 BEND 5 12 9 2.2164728 126.9945343 + 38 BEND 6 11 8 2.1584477 123.6699447 + 39 BEND 6 7 13 2.1419533 122.7248830 + 40 BEND 6 1 15 2.0601805 118.0396462 + 41 BEND 6 11 10 2.0273861 116.1606684 + 42 BEND 7 13 12 2.1512495 123.2575160 + 43 BEND 7 6 11 2.1963937 125.8440916 + 44 BEND 7 2 16 2.0694327 118.5697619 + 45 BEND 8 11 10 2.0973189 120.1675195 + 46 BEND 9 12 13 2.1348763 122.3194045 + 47 BEND 11 10 14 1.9589525 112.2397120 + 48 BEND 12 5 19 1.9052019 109.1600273 + 49 BEND 12 5 21 1.9183877 109.9155190 + 50 BEND 12 5 20 1.9158276 109.7688342 + 51 BEND 19 5 21 1.8807370 107.7582938 + 52 BEND 19 5 20 1.9242864 110.2534914 + 53 BEND 20 5 21 1.9190692 109.9545640 + 54 TORSION 1 6 7 13 3.0921602 177.1677294 + 55 TORSION 1 3 4 18 -3.1389320 -179.8475544 + 56 TORSION 1 6 7 2 0.0118962 0.6815999 + 57 TORSION 1 3 4 2 0.0049314 0.2825482 + 58 TORSION 1 6 11 10 -3.1265185 -179.1363174 + 59 TORSION 1 6 11 8 0.0063882 0.3660162 + 60 TORSION 2 7 6 11 -3.1251193 -179.0561454 + 61 TORSION 2 4 3 17 -3.1383938 -179.8167182 + 62 TORSION 2 7 13 12 -1.9048835 -109.1417829 + 63 TORSION 3 1 6 7 -0.0092269 -0.5286598 + 64 TORSION 3 4 2 16 -3.1394056 -179.8746926 + 65 TORSION 3 4 2 7 -0.0022795 -0.1306082 + 66 TORSION 3 1 6 11 3.1282372 179.2347901 + 67 TORSION 4 2 7 13 -3.0903631 -177.0647635 + 68 TORSION 4 3 1 15 3.1359425 179.6762717 + 69 TORSION 4 2 7 6 -0.0063172 -0.3619512 + 70 TORSION 4 3 1 6 0.0009399 0.0538537 + 71 TORSION 5 12 13 7 -3.0175810 -172.8946540 + 72 TORSION 6 11 10 14 -3.1240138 -178.9928059 + 73 TORSION 6 7 13 12 1.2954121 74.2216489 + 74 TORSION 6 7 2 16 3.1309337 179.3892896 + 75 TORSION 6 1 3 17 -3.1389282 -179.8473392 + 76 TORSION 7 6 11 10 0.0105831 0.6063666 + 77 TORSION 7 6 11 8 -3.1396955 -179.8912998 + 78 TORSION 7 2 4 18 3.1415696 179.9986794 + 79 TORSION 7 6 1 15 3.1387900 179.8394200 + 80 TORSION 7 13 12 9 0.1528655 8.7585493 + 81 TORSION 8 11 10 14 0.0259401 1.4862587 + 82 TORSION 9 12 5 19 -2.1119610 -121.0064493 + 83 TORSION 9 12 5 21 2.1119188 121.0040326 + 84 TORSION 9 12 5 20 -0.0009691 -0.0555241 + 85 TORSION 11 6 1 15 -0.0069312 -0.3971300 + 86 TORSION 11 6 7 13 -0.0448552 -2.5700159 + 87 TORSION 13 12 5 19 1.0601619 60.7428006 + 88 TORSION 13 12 5 21 -0.9991437 -57.2467175 + 89 TORSION 13 12 5 20 -3.1120316 -178.3062742 + 90 TORSION 13 7 2 16 0.0468879 2.6864774 + 91 TORSION 15 1 3 17 -0.0039256 -0.2249213 + 92 TORSION 16 2 4 18 0.0044435 0.2545949 + 93 TORSION 17 3 4 18 0.0009282 0.0531792 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7622658 * 1.3814628 * 2.3924328 * 5.8228191 + 2 CARB 2.7622658 * 0.0000000 2.4016230 * 1.3842342 * 4.5749041 + 3 CARB 1.3814628 * 2.4016230 * 0.0000000 1.3878119 * 6.4321176 + 4 CARB 2.3924328 * 1.3842342 * 1.3878119 * 0.0000000 5.9007663 + 5 CARB 5.8228191 4.5749041 6.4321176 5.9007663 0.0000000 + 6 CARB 1.3959270 * 2.4149230 * 2.4211616 * 2.7909688 * 4.4699597 + 7 CARB 2.3930071 * 1.3824006 * 2.7719215 * 2.3965027 * 3.6815750 + 8 OXYG 2.7727121 * 4.7909441 4.1541249 4.9897353 5.5334372 + 9 OXYG 4.4562275 3.6255408 5.0299560 4.6807096 2.4128995 * + 10 OXYG 3.6442003 4.2688950 4.8166026 5.0644938 3.4037753 + 11 CARB 2.4358759 * 3.8056900 3.7291535 4.2630105 4.4223659 + 12 CARB 4.5023650 3.3702821 5.0797473 4.6151760 1.4874391 * + 13 OXYG 3.6896717 2.3544380 * 4.1585255 3.6345465 2.3509699 * + 14 HYDR 4.3567762 5.2183848 5.6129158 5.9676158 3.8923520 + 15 HYDR 1.0705856 * 3.8327241 2.1358760 * 3.3687094 6.5474640 + 16 HYDR 3.8325644 1.0705339 * 3.3805298 2.1460829 * 4.4472763 + 17 HYDR 2.1301588 * 3.3750101 1.0715650 * 2.1406560 * 7.4993373 + 18 HYDR 3.3670051 2.1294628 * 2.1392612 * 1.0723547 * 6.6780320 + 19 HYDR 5.8703969 4.9594854 6.6265918 6.2381537 1.0812572 * + 20 HYDR 6.5459766 5.3956709 7.1897110 6.6901934 1.0778253 * + 21 HYDR 6.2726914 4.5894784 6.6968949 5.9688570 1.0819711 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3959270 * 2.3930071 * 2.7727121 * 4.4562275 3.6442003 + 2 CARB 2.4149230 * 1.3824006 * 4.7909441 3.6255408 4.2688950 + 3 CARB 2.4211616 * 2.7719215 * 4.1541249 5.0299560 4.8166026 + 4 CARB 2.7909688 * 2.3965027 * 4.9897353 4.6807096 5.0644938 + 5 CARB 4.4699597 3.6815750 5.5334372 2.4128995 * 3.4037753 + 6 CARB 0.0000000 1.3937470 * 2.3760930 * 3.3333899 2.3992642 * + 7 CARB 1.3937470 * 0.0000000 3.6584182 2.7847974 * 2.8882349 * + 8 OXYG 2.3760930 * 3.6584182 0.0000000 4.5456979 2.2248227 * + 9 OXYG 3.3333899 2.7847974 * 4.5456979 0.0000000 3.0843474 + 10 OXYG 2.3992642 * 2.8882349 * 2.2248227 * 3.0843474 0.0000000 + 11 CARB 1.4757753 * 2.5552611 * 1.2158602 * 3.5248097 1.3498223 * + 12 CARB 3.2144114 2.4278701 * 4.5665642 1.2051223 * 2.7456211 * + 13 OXYG 2.4426748 * 1.3893911 * 4.2244160 2.2570236 * 2.6709571 * + 14 HYDR 3.2333690 3.8394965 2.3283537 * 3.7305548 0.9547654 * + 15 HYDR 2.1212741 * 3.3558771 2.4047598 * 5.1440763 3.9151599 + 16 HYDR 3.3726690 2.1148383 * 5.7309731 3.8091521 4.9042906 + 17 HYDR 3.3885137 3.8434747 4.7782875 6.0157034 5.7474260 + 18 HYDR 3.8632976 3.3654880 6.0379240 5.4928063 6.1169939 + 19 HYDR 4.4788858 3.9034613 5.2104965 3.0942607 2.9950301 * + 20 HYDR 5.2112481 4.5126007 6.0711299 2.5776769 * 3.9711052 + 21 HYDR 4.9778815 3.9583809 6.3247954 3.1036099 4.2451818 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358759 * 4.5023650 3.6896717 4.3567762 1.0705856 * + 2 CARB 3.8056900 3.3702821 2.3544380 * 5.2183848 3.8327241 + 3 CARB 3.7291535 5.0797473 4.1585255 5.6129158 2.1358760 * + 4 CARB 4.2630105 4.6151760 3.6345465 5.9676158 3.3687094 + 5 CARB 4.4223659 1.4874391 * 2.3509699 * 3.8923520 6.5474640 + 6 CARB 1.4757753 * 3.2144114 2.4426748 * 3.2333690 2.1212741 * + 7 CARB 2.5552611 * 2.4278701 * 1.3893911 * 3.8394965 3.3558771 + 8 OXYG 1.2158602 * 4.5665642 4.2244160 2.3283537 * 2.4047598 * + 9 OXYG 3.5248097 1.2051223 * 2.2570236 * 3.7305548 5.1440763 + 10 OXYG 1.3498223 * 2.7456211 * 2.6709571 * 0.9547654 * 3.9151599 + 11 CARB 0.0000000 3.4119486 3.0096390 1.9259144 * 2.5748278 * + 12 CARB 3.4119486 0.0000000 1.3698859 * 3.4695922 5.2640644 + 13 OXYG 3.0096390 1.3698859 * 0.0000000 3.5691123 4.5555643 + 14 HYDR 1.9259144 * 3.4695922 3.5691123 0.0000000 4.4406993 + 15 HYDR 2.5748278 * 5.2640644 4.5555643 4.4406993 0.0000000 + 16 HYDR 4.6659425 3.4422139 2.5289552 * 5.8568365 4.9028873 + 17 HYDR 4.5659913 6.1329054 5.2299088 6.4857212 2.4630308 * + 18 HYDR 5.3351303 5.4417517 4.4827425 7.0289650 4.2611189 + 19 HYDR 4.1756070 2.1064919 * 2.6106187 * 3.3341776 6.4958702 + 20 HYDR 5.0419213 2.1115563 * 3.2748671 4.3037558 7.2172549 + 21 HYDR 5.1597792 2.1164940 * 2.5960663 * 4.8109868 7.0975762 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8325644 2.1301588 * 3.3670051 5.8703969 6.5459766 + 2 CARB 1.0705339 * 3.3750101 2.1294628 * 4.9594854 5.3956709 + 3 CARB 3.3805298 1.0715650 * 2.1392612 * 6.6265918 7.1897110 + 4 CARB 2.1460829 * 2.1406560 * 1.0723547 * 6.2381537 6.6901934 + 5 CARB 4.4472763 7.4993373 6.6780320 1.0812572 * 1.0778253 * + 6 CARB 3.3726690 3.3885137 3.8632976 4.4788858 5.2112481 + 7 CARB 2.1148383 * 3.8434747 3.3654880 3.9034613 4.5126007 + 8 OXYG 5.7309731 4.7782875 6.0379240 5.2104965 6.0711299 + 9 OXYG 3.8091521 6.0157034 5.4928063 3.0942607 2.5776769 * + 10 OXYG 4.9042906 5.7474260 6.1169939 2.9950301 * 3.9711052 + 11 CARB 4.6659425 4.5659913 5.3351303 4.1756070 5.0419213 + 12 CARB 3.4422139 6.1329054 5.4417517 2.1064919 * 2.1115563 * + 13 OXYG 2.5289552 * 5.2299088 4.4827425 2.6106187 * 3.2748671 + 14 HYDR 5.8568365 6.4857212 7.0289650 3.3341776 4.3037558 + 15 HYDR 4.9028873 2.4630308 * 4.2611189 6.4958702 7.2172549 + 16 HYDR 0.0000000 4.2730592 2.4723013 * 4.9615753 5.2573825 + 17 HYDR 4.2730592 0.0000000 2.4717521 * 7.6880039 8.2408280 + 18 HYDR 2.4723013 * 2.4717521 * 0.0000000 7.0875861 7.4562033 + 19 HYDR 4.9615753 7.6880039 7.0875861 0.0000000 1.7713531 * + 20 HYDR 5.2573825 8.2408280 7.4562033 1.7713531 * 0.0000000 + 21 HYDR 4.2268266 7.7624173 6.6224740 1.7474027 * 1.7687119 * + + 21 HYDR + + 1 CARB 6.2726914 + 2 CARB 4.5894784 + 3 CARB 6.6968949 + 4 CARB 5.9688570 + 5 CARB 1.0819711 * + 6 CARB 4.9778815 + 7 CARB 3.9583809 + 8 OXYG 6.3247954 + 9 OXYG 3.1036099 + 10 OXYG 4.2451818 + 11 CARB 5.1597792 + 12 CARB 2.1164940 * + 13 OXYG 2.5960663 * + 14 HYDR 4.8109868 + 15 HYDR 7.0975762 + 16 HYDR 4.2268266 + 17 HYDR 7.7624173 + 18 HYDR 6.6224740 + 19 HYDR 1.7474027 * + 20 HYDR 1.7687119 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 395.2 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 395.4 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 395.3 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 395.4 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756454321 -644.6756454321 0.001824189 0.000840746 0.000000000 0.000000000 26077394 590489 + 2 1 0 -644.6756941381 -0.0000487060 0.000941200 0.000304166 0.000000000 0.000000000 22986567 760324 + 3 2 0 -644.6757003286 -0.0000061905 0.000184792 0.000061254 0.000000000 0.000000000 22017747 786721 + 4 3 0 -644.6757004889 -0.0000001603 0.000122318 0.000025061 0.000000000 0.000000000 20148987 834849 + 5 4 0 -644.6757005383 -0.0000000495 0.000037575 0.000007406 0.000000000 0.000000000 19786509 843688 + 6 5 0 -644.6757005424 -0.0000000040 0.000021567 0.000004658 0.000000000 0.000000000 18204860 876526 + 7 6 0 -644.6757005434 -0.0000000010 0.000010393 0.000001691 0.000000000 0.000000000 16844389 908111 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757005434 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 11.02 TOTAL CPU TIME = 406.3 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 406.4 SECONDS, CPU UTILIZATION IS 99.97% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 406.5 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 406.6 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 409.9 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 410.0 SECONDS, CPU UTILIZATION IS 99.97% + + NSERCH= 25 ENERGY= -644.6757005 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0002280 0.0000569 0.0004723 + 2 CARBON 6.0 -0.0001476 -0.0000805 0.0000094 + 3 CARBON 6.0 0.0000592 0.0000360 -0.0000724 + 4 CARBON 6.0 0.0000418 -0.0000093 -0.0000798 + 5 CARBON 6.0 -0.0000726 0.0001120 0.0000797 + 6 CARBON 6.0 0.0000342 -0.0001105 -0.0001038 + 7 CARBON 6.0 0.0000015 0.0001905 0.0000256 + 8 OXYGEN 8.0 -0.0000355 0.0000392 0.0000124 + 9 OXYGEN 8.0 0.0000368 0.0002623 0.0000162 + 10 OXYGEN 8.0 -0.0000058 0.0000541 0.0000959 + 11 CARBON 6.0 0.0000685 -0.0000297 -0.0001329 + 12 CARBON 6.0 -0.0000381 -0.0005430 0.0000831 + 13 OXYGEN 8.0 0.0000391 0.0000265 -0.0000806 + 14 HYDROGEN 1.0 0.0000008 -0.0000588 -0.0000463 + 15 HYDROGEN 1.0 0.0000984 -0.0000086 -0.0001559 + 16 HYDROGEN 1.0 0.0000491 0.0000269 0.0000019 + 17 HYDROGEN 1.0 0.0000013 -0.0000196 -0.0000229 + 18 HYDROGEN 1.0 0.0000179 -0.0000129 -0.0000021 + 19 HYDROGEN 1.0 0.0000411 0.0000489 -0.0000862 + 20 HYDROGEN 1.0 -0.0000018 0.0000172 -0.0000103 + 21 HYDROGEN 1.0 0.0000396 0.0000022 -0.0000033 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7155203 0.0001137 + 2 SYM.CRD. 0.9146268 -0.0000242 + 3 SYM.CRD. 0.1431058 -0.0000574 + 4 SYM.CRD. -0.7778070 0.0000501 + 5 SYM.CRD. 1.4600947 -0.0000440 + 6 SYM.CRD. -2.8514565 0.0000982 + 7 SYM.CRD. 0.9023122 0.0001118 + 8 SYM.CRD. 0.2532932 0.0001532 + 9 SYM.CRD. 1.5187489 -0.0000038 + 10 SYM.CRD. 0.8301572 0.0000844 + 11 SYM.CRD. 0.2792036 -0.0000319 + 12 SYM.CRD. -0.9257850 0.0000041 + 13 SYM.CRD. -3.0747147 0.0000763 + 14 SYM.CRD. 0.2065657 0.0000325 + 15 SYM.CRD. 1.3135032 0.0000666 + 16 SYM.CRD. 1.6242816 0.0000042 + 17 SYM.CRD. 0.4220091 -0.0000453 + 18 SYM.CRD. -0.6169991 0.0000514 + 19 SYM.CRD. 0.1641852 0.0000479 + 20 SYM.CRD. -1.5700607 -0.0000033 + 21 SYM.CRD. -1.1441885 -0.0000303 + 22 SYM.CRD. -0.4222968 -0.0000025 + 23 SYM.CRD. -1.7123274 -0.0000079 + 24 SYM.CRD. 0.8448451 -0.0000102 + 25 SYM.CRD. -0.1398232 -0.0000391 + 26 SYM.CRD. -0.3372918 0.0000356 + 27 SYM.CRD. 1.9864014 0.0000310 + 28 SYM.CRD. 0.1153359 -0.0000343 + 29 SYM.CRD. -0.7166770 0.0000458 + 30 SYM.CRD. -3.0193096 0.0000314 + 31 SYM.CRD. -0.6771934 0.0000969 + 32 SYM.CRD. -0.7209901 -0.0000269 + 33 SYM.CRD. 0.4898221 -0.0000256 + 34 SYM.CRD. -0.0363729 0.0000296 + 35 SYM.CRD. -0.6574193 -0.0001366 + 36 SYM.CRD. 0.4871984 -0.0000533 + 37 SYM.CRD. -0.0515001 -0.0000024 + 38 SYM.CRD. 0.2067709 -0.0000501 + 39 SYM.CRD. 0.1268859 -0.0000806 + 40 SYM.CRD. 0.1917500 -0.0000453 + 41 SYM.CRD. 0.1353447 -0.0001393 + 42 SYM.CRD. -0.8476251 0.0000004 + 43 SYM.CRD. 0.2495778 -0.0001789 + 44 SYM.CRD. 0.0546825 -0.0000338 + 45 SYM.CRD. 0.3297059 0.0000215 + 46 SYM.CRD. 0.1578243 0.0000295 + 47 SYM.CRD. 0.0685757 -0.0000001 + 48 SYM.CRD. 1.8991988 0.0000511 + 49 SYM.CRD. 0.3595044 0.0000601 + 50 SYM.CRD. -0.2176971 0.0000697 + 51 SYM.CRD. -0.3533115 0.0001399 + 52 SYM.CRD. 0.3696547 0.0000487 + 53 SYM.CRD. 0.5685428 0.0000116 + 54 SYM.CRD. -0.2660100 -0.0001894 + 55 SYM.CRD. -0.0264430 0.0000845 + 56 SYM.CRD. 0.1438549 -0.0000100 + 57 SYM.CRD. 0.2393842 0.0000754 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0005430 RMS GRADIENT = 0.0001188 + + NSERCH: 25 E= -644.6757005434 GRAD. MAX= 0.0005430 R.M.S.= 0.0001188 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000016946 + PREDICTED ENERGY CHANGE WAS -0.0000011291 RATIO= 1.501 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.026457 + RADIUS OF STEP TAKEN= 0.02646 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003301 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0821692730 -0.1988694164 0.3016680540 + CARBON 6.0 0.7874207528 2.0614616828 -0.6169420534 + CARBON 6.0 2.8155184550 0.9323249133 -0.0009280274 + CARBON 6.0 2.1634748378 2.0658483400 -0.4650690064 + CARBON 6.0 -3.6156973178 0.9214638523 -0.1146256906 + CARBON 6.0 0.6951144422 -0.2269575222 0.1487926946 + CARBON 6.0 0.0606912319 0.9266828512 -0.3091740031 + OXYGEN 8.0 0.6247011871 -2.4818062822 0.8950011613 + OXYGEN 8.0 -1.9447915101 1.1859284624 1.6058963550 + OXYGEN 8.0 -1.3061651868 -1.5395321239 0.3173943474 + CARBON 6.0 0.0320480267 -1.5006045711 0.4896150485 + CARBON 6.0 -2.2436214576 1.0370396860 0.4479455590 + OXYGEN 8.0 -1.3063325613 0.9874425525 -0.5497939501 + HYDROGEN 1.0 -1.6783985956 -2.3822550478 0.5680939991 + HYDROGEN 1.0 2.5676802923 -1.0847008072 0.6562529558 + HYDROGEN 1.0 0.2635908674 2.9237827015 -0.9747831300 + HYDROGEN 1.0 3.8800250923 0.9293015891 0.1218248756 + HYDROGEN 1.0 2.7206057524 2.9498967518 -0.7059316275 + HYDROGEN 1.0 -3.7126345013 -0.0299553197 -0.6192431584 + HYDROGEN 1.0 -4.3422855155 0.9987185744 0.6777365062 + HYDROGEN 1.0 -3.7818390282 1.7014632109 -0.8457188595 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231091 1.0705833 + 2 STRETCH 1 6 2.6375599 1.3957367 + 3 STRETCH 1 3 2.6109463 1.3816534 + 4 STRETCH 2 7 2.6120498 1.3822373 + 5 STRETCH 2 4 2.6161682 1.3844167 + 6 STRETCH 2 16 2.0230181 1.0705352 + 7 STRETCH 3 4 2.6222037 1.3876106 + 8 STRETCH 3 17 2.0249644 1.0715651 + 9 STRETCH 4 18 2.0264624 1.0723578 + 10 STRETCH 5 20 2.0368201 1.0778388 + 11 STRETCH 5 12 2.8108277 1.4874261 + 12 STRETCH 5 21 2.0444873 1.0818962 + 13 STRETCH 5 19 2.0433820 1.0813113 + 14 STRETCH 6 11 2.7888628 1.4758027 + 15 STRETCH 6 7 2.6341943 1.3939557 + 16 STRETCH 7 13 2.6255250 1.3893681 + 17 STRETCH 8 11 2.2976554 1.2158670 + 18 STRETCH 9 12 2.2773490 1.2051213 + 19 STRETCH 10 14 1.8042578 0.9547722 + 20 STRETCH 10 11 2.5507731 1.3498111 + 21 STRETCH 12 13 2.5886173 1.3698374 + 22 BEND 1 3 17 2.0942585 119.9921705 + 23 BEND 1 3 4 2.0859286 119.5149026 + 24 BEND 1 6 11 2.0248031 116.0126748 + 25 BEND 1 6 7 2.0619271 118.1397220 + 26 BEND 2 7 13 2.0295638 116.2854422 + 27 BEND 2 4 3 2.0957480 120.0775128 + 28 BEND 2 7 6 2.1098251 120.8840727 + 29 BEND 2 4 18 2.0879086 119.6283485 + 30 BEND 3 1 6 2.1176039 121.3297648 + 31 BEND 3 1 15 2.1051286 120.6149857 + 32 BEND 3 4 18 2.0995264 120.2940001 + 33 BEND 4 3 17 2.1029968 120.4928437 + 34 BEND 4 2 16 2.1182061 121.3642678 + 35 BEND 4 2 7 2.0952758 120.0504610 + 36 BEND 5 12 13 1.9314413 110.6634330 + 37 BEND 5 12 9 2.2164874 126.9953723 + 38 BEND 6 11 8 2.1585030 123.6731100 + 39 BEND 6 7 13 2.1422981 122.7446405 + 40 BEND 6 1 15 2.0604342 118.0541828 + 41 BEND 6 11 10 2.0273474 116.1584519 + 42 BEND 7 13 12 2.1515691 123.2758299 + 43 BEND 7 6 11 2.1964480 125.8472022 + 44 BEND 7 2 16 2.0696962 118.5848569 + 45 BEND 8 11 10 2.0972970 120.1662666 + 46 BEND 9 12 13 2.1349018 122.3208652 + 47 BEND 11 10 14 1.9589386 112.2389119 + 48 BEND 12 5 19 1.9045239 109.1211833 + 49 BEND 12 5 21 1.9190088 109.9511026 + 50 BEND 12 5 20 1.9158270 109.7688042 + 51 BEND 19 5 21 1.8809765 107.7720172 + 52 BEND 19 5 20 1.9237827 110.2246282 + 53 BEND 20 5 21 1.9193898 109.9729355 + 54 TORSION 1 6 7 13 3.0927225 177.1999470 + 55 TORSION 1 3 4 18 -3.1390308 -179.8532165 + 56 TORSION 1 6 7 2 0.0121367 0.6953842 + 57 TORSION 1 3 4 2 0.0049345 0.2827281 + 58 TORSION 1 6 11 10 -3.1192901 -178.7221578 + 59 TORSION 1 6 11 8 0.0129362 0.7411871 + 60 TORSION 2 7 6 11 -3.1252607 -179.0642471 + 61 TORSION 2 4 3 17 -3.1384888 -179.8221611 + 62 TORSION 2 7 13 12 -1.9097255 -109.4192113 + 63 TORSION 3 1 6 7 -0.0096375 -0.5521857 + 64 TORSION 3 4 2 16 -3.1398951 -179.9027382 + 65 TORSION 3 4 2 7 -0.0024477 -0.1402441 + 66 TORSION 3 1 6 11 3.1281713 179.2310134 + 67 TORSION 4 2 7 13 -3.0906414 -177.0807055 + 68 TORSION 4 3 1 15 3.1361389 179.6875249 + 69 TORSION 4 2 7 6 -0.0062743 -0.3594923 + 70 TORSION 4 3 1 6 0.0012322 0.0706011 + 71 TORSION 5 12 13 7 -3.0161088 -172.8103062 + 72 TORSION 6 11 10 14 -3.1246202 -179.0275505 + 73 TORSION 6 7 13 12 1.2902588 73.9263811 + 74 TORSION 6 7 2 16 3.1312875 179.4095565 + 75 TORSION 6 1 3 17 -3.1385391 -179.8250427 + 76 TORSION 7 6 11 10 0.0181862 1.0419928 + 77 TORSION 7 6 11 8 -3.1327728 -179.4946622 + 78 TORSION 7 2 4 18 3.1415018 179.9947931 + 79 TORSION 7 6 1 15 3.1384753 179.8213865 + 80 TORSION 7 13 12 9 0.1522559 8.7236178 + 81 TORSION 8 11 10 14 0.0259883 1.4890198 + 82 TORSION 9 12 5 19 -2.1019364 -120.4320844 + 83 TORSION 9 12 5 21 2.1216921 121.5640055 + 84 TORSION 9 12 5 20 0.0080105 0.4589656 + 85 TORSION 11 6 1 15 -0.0069013 -0.3954144 + 86 TORSION 11 6 7 13 -0.0446749 -2.5596844 + 87 TORSION 13 12 5 19 1.0679835 61.1909444 + 88 TORSION 13 12 5 21 -0.9915733 -56.8129657 + 89 TORSION 13 12 5 20 -3.1052550 -177.9180057 + 90 TORSION 13 7 2 16 0.0469204 2.6883433 + 91 TORSION 15 1 3 17 -0.0036324 -0.2081190 + 92 TORSION 16 2 4 18 0.0040544 0.2322990 + 93 TORSION 17 3 4 18 0.0007312 0.0418943 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7621215 * 1.3816534 * 2.3923718 * 5.8218666 + 2 CARB 2.7621215 * 0.0000000 2.4015835 * 1.3844167 * 4.5759551 + 3 CARB 1.3816534 * 2.4015835 * 0.0000000 1.3876106 * 6.4322299 + 4 CARB 2.3923718 * 1.3844167 * 1.3876106 * 0.0000000 5.9018012 + 5 CARB 5.8218666 4.5759551 6.4322299 5.9018012 0.0000000 + 6 CARB 1.3957367 * 2.4148981 * 2.4212528 * 2.7910333 * 4.4689326 + 7 CARB 2.3929834 * 1.3822373 * 2.7720246 * 2.3966018 * 3.6815362 + 8 OXYG 2.7727348 * 4.7910055 4.1543545 4.9898675 5.5301513 + 9 OXYG 4.4536603 3.6294012 5.0305815 4.6841231 2.4128953 * + 10 OXYG 3.6439586 4.2688691 4.8166049 5.0645256 3.4025110 + 11 CARB 2.4357413 * 3.8057026 3.7292742 4.2630961 4.4201322 + 12 CARB 4.5012591 3.3720384 5.0800934 4.6167673 1.4874261 * + 13 OXYG 3.6897518 2.3541089 * 4.1585992 3.6345152 2.3509339 * + 14 HYDR 4.3566072 5.2183516 5.6129775 5.9676663 3.8902174 + 15 HYDR 1.0705833 * 3.8325824 2.1358144 * 3.3684870 6.5462286 + 16 HYDR 3.8324289 1.0705352 * 3.3803302 2.1460240 * 4.4494975 + 17 HYDR 2.1301171 * 3.3751688 1.0715651 * 2.1407307 * 7.4994550 + 18 HYDR 3.3671333 2.1294225 * 2.1393070 * 1.0723578 * 6.6792903 + 19 HYDR 5.8699540 4.9623107 6.6275997 6.2405788 1.0813113 * + 20 HYDR 6.5459349 5.3962489 7.1902122 6.6910155 1.0778388 * + 21 HYDR 6.2701160 4.5891255 6.6955486 5.9686203 1.0818962 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957367 * 2.3929834 * 2.7727348 * 4.4536603 3.6439586 + 2 CARB 2.4148981 * 1.3822373 * 4.7910055 3.6294012 4.2688691 + 3 CARB 2.4212528 * 2.7720246 * 4.1543545 5.0305815 4.8166049 + 4 CARB 2.7910333 * 2.3966018 * 4.9898675 4.6841231 5.0645256 + 5 CARB 4.4689326 3.6815362 5.5301513 2.4128953 * 3.4025110 + 6 CARB 0.0000000 1.3939557 * 2.3761583 * 3.3299401 2.3992496 * + 7 CARB 1.3939557 * 0.0000000 3.6586805 2.7850788 * 2.8884426 * + 8 OXYG 2.3761583 * 3.6586805 0.0000000 4.5343073 2.2248045 * + 9 OXYG 3.3299401 2.7850788 * 4.5343073 0.0000000 3.0815932 + 10 OXYG 2.3992496 * 2.8884426 * 2.2248045 * 3.0815932 0.0000000 + 11 CARB 1.4758027 * 2.5555055 * 1.2158670 * 3.5173055 1.3498111 * + 12 CARB 3.2129971 2.4280168 * 4.5617333 1.2051213 * 2.7449208 * + 13 OXYG 2.4430679 * 1.3893681 * 4.2251641 2.2569952 * 2.6716318 * + 14 HYDR 3.2333706 3.8396748 2.3283143 * 3.7255781 0.9547722 * + 15 HYDR 2.1212596 * 3.3559958 2.4050098 * 5.1400371 3.9151469 + 16 HYDR 3.3728029 2.1148550 * 5.7312203 3.8153632 4.9045934 + 17 HYDR 3.3884094 3.8435762 4.7781369 6.0163788 5.7471695 + 18 HYDR 3.8633628 3.3654058 6.0381454 5.4974598 6.1169479 + 19 HYDR 4.4784975 3.9050335 5.2073976 3.0910982 2.9911881 * + 20 HYDR 5.2112822 4.5128024 6.0689549 2.5776939 * 3.9737375 + 21 HYDR 4.9750349 3.9564130 6.3203992 3.1065957 4.2409721 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4357413 * 4.5012591 3.6897518 4.3566072 1.0705833 * + 2 CARB 3.8057026 3.3720384 2.3541089 * 5.2183516 3.8325824 + 3 CARB 3.7292742 5.0800934 4.1585992 5.6129775 2.1358144 * + 4 CARB 4.2630961 4.6167673 3.6345152 5.9676663 3.3684870 + 5 CARB 4.4201322 1.4874261 * 2.3509339 * 3.8902174 6.5462286 + 6 CARB 1.4758027 * 3.2129971 2.4430679 * 3.2333706 2.1212596 * + 7 CARB 2.5555055 * 2.4280168 * 1.3893681 * 3.8396748 3.3559958 + 8 OXYG 1.2158670 * 4.5617333 4.2251641 2.3283143 * 2.4050098 * + 9 OXYG 3.5173055 1.2051213 * 2.2569952 * 3.7255781 5.1400371 + 10 OXYG 1.3498111 * 2.7449208 * 2.6716318 * 0.9547722 * 3.9151469 + 11 CARB 0.0000000 3.4088189 3.0103176 1.9259009 * 2.5749126 * + 12 CARB 3.4088189 0.0000000 1.3698374 * 3.4677787 5.2624898 + 13 OXYG 3.0103176 1.3698374 * 0.0000000 3.5697295 4.5559086 + 14 HYDR 1.9259009 * 3.4677787 3.5697295 0.0000000 4.4407888 + 15 HYDR 2.5749126 * 5.2624898 4.5559086 4.4407888 0.0000000 + 16 HYDR 4.6661844 3.4452968 2.5287721 * 5.8571178 4.9027591 + 17 HYDR 4.5658122 6.1332707 5.2299864 6.4854944 2.4625328 * + 18 HYDR 5.3352260 5.4437126 4.4823920 7.0289561 4.2610926 + 19 HYDR 4.1731311 2.1060317 * 2.6134672 * 3.3288435 6.4947465 + 20 HYDR 5.0415077 2.1115547 * 3.2747471 4.3057285 7.2172519 + 21 HYDR 5.1557821 2.1168702 * 2.5933626 * 4.8062546 7.0947181 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8324289 2.1301171 * 3.3671333 5.8699540 6.5459349 + 2 CARB 1.0705352 * 3.3751688 2.1294225 * 4.9623107 5.3962489 + 3 CARB 3.3803302 1.0715651 * 2.1393070 * 6.6275997 7.1902122 + 4 CARB 2.1460240 * 2.1407307 * 1.0723578 * 6.2405788 6.6910155 + 5 CARB 4.4494975 7.4994550 6.6792903 1.0813113 * 1.0778388 * + 6 CARB 3.3728029 3.3884094 3.8633628 4.4784975 5.2112822 + 7 CARB 2.1148550 * 3.8435762 3.3654058 3.9050335 4.5128024 + 8 OXYG 5.7312203 4.7781369 6.0381454 5.2073976 6.0689549 + 9 OXYG 3.8153632 6.0163788 5.4974598 3.0910982 2.5776939 * + 10 OXYG 4.9045934 5.7471695 6.1169479 2.9911881 * 3.9737375 + 11 CARB 4.6661844 4.5658122 5.3352260 4.1731311 5.0415077 + 12 CARB 3.4452968 6.1332707 5.4437126 2.1060317 * 2.1115547 * + 13 OXYG 2.5287721 * 5.2299864 4.4823920 2.6134672 * 3.2747471 + 14 HYDR 5.8571178 6.4854944 7.0289561 3.3288435 4.3057285 + 15 HYDR 4.9027591 2.4625328 * 4.2610926 6.4947465 7.2172519 + 16 HYDR 0.0000000 4.2730669 2.4718182 * 4.9660190 5.2584019 + 17 HYDR 4.2730669 0.0000000 2.4722942 * 7.6888123 8.2413742 + 18 HYDR 2.4718182 * 2.4722942 * 0.0000000 7.0903888 7.4569476 + 19 HYDR 4.9660190 7.6888123 7.0903888 0.0000000 1.7710976 * + 20 HYDR 5.2584019 8.2413742 7.4569476 1.7710976 * 0.0000000 + 21 HYDR 4.2280286 7.7612200 6.6226819 1.7475385 * 1.7688602 * + + 21 HYDR + + 1 CARB 6.2701160 + 2 CARB 4.5891255 + 3 CARB 6.6955486 + 4 CARB 5.9686203 + 5 CARB 1.0818962 * + 6 CARB 4.9750349 + 7 CARB 3.9564130 + 8 OXYG 6.3203992 + 9 OXYG 3.1065957 + 10 OXYG 4.2409721 + 11 CARB 5.1557821 + 12 CARB 2.1168702 * + 13 OXYG 2.5933626 * + 14 HYDR 4.8062546 + 15 HYDR 7.0947181 + 16 HYDR 4.2280286 + 17 HYDR 7.7612200 + 18 HYDR 6.6226819 + 19 HYDR 1.7475385 * + 20 HYDR 1.7688602 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 409.9 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 410.0 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 409.9 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 410.0 SECONDS, CPU UTILIZATION IS 99.97% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756271319 -644.6756271319 0.002222549 0.001013229 0.000000000 0.000000000 26080949 590421 + 2 1 0 -644.6756938200 -0.0000666881 0.001157186 0.000368519 0.000000000 0.000000000 23132477 755986 + 3 2 0 -644.6757022599 -0.0000084398 0.000210708 0.000073652 0.000000000 0.000000000 22171255 782473 + 4 3 0 -644.6757024756 -0.0000002157 0.000136431 0.000029438 0.000000000 0.000000000 20321615 830955 + 5 4 0 -644.6757025418 -0.0000000661 0.000040528 0.000008286 0.000000000 0.000000000 19914331 840986 + 6 5 0 -644.6757025464 -0.0000000047 0.000023955 0.000005096 0.000000000 0.000000000 18283083 875065 + 7 6 0 -644.6757025479 -0.0000000015 0.000011410 0.000001860 0.000000000 0.000000000 16983716 905325 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 11.4 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757025479 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 11.45 TOTAL CPU TIME = 421.4 ( 7.0 MIN) + TOTAL WALL CLOCK TIME= 421.5 SECONDS, CPU UTILIZATION IS 99.97% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 421.6 ( 7.0 MIN) + TOTAL WALL CLOCK TIME= 421.7 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 425.0 ( 7.1 MIN) + TOTAL WALL CLOCK TIME= 425.1 SECONDS, CPU UTILIZATION IS 99.97% + + NSERCH= 26 ENERGY= -644.6757025 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003936 -0.0000309 0.0004864 + 2 CARBON 6.0 -0.0002991 -0.0001821 -0.0000026 + 3 CARBON 6.0 0.0000752 0.0002225 -0.0001200 + 4 CARBON 6.0 0.0001914 -0.0000910 -0.0000312 + 5 CARBON 6.0 -0.0000467 0.0000696 0.0000355 + 6 CARBON 6.0 0.0001674 -0.0001733 -0.0000897 + 7 CARBON 6.0 -0.0000179 0.0003275 0.0000002 + 8 OXYGEN 8.0 -0.0000331 0.0000153 0.0000460 + 9 OXYGEN 8.0 0.0000372 0.0001698 0.0000022 + 10 OXYGEN 8.0 0.0000178 0.0000583 0.0001052 + 11 CARBON 6.0 0.0000326 -0.0000121 -0.0001577 + 12 CARBON 6.0 -0.0000436 -0.0003582 0.0000805 + 13 OXYGEN 8.0 0.0000543 -0.0000032 -0.0000675 + 14 HYDROGEN 1.0 -0.0000075 -0.0000680 -0.0000505 + 15 HYDROGEN 1.0 0.0001305 0.0000092 -0.0001638 + 16 HYDROGEN 1.0 0.0000817 0.0000530 0.0000110 + 17 HYDROGEN 1.0 0.0000021 -0.0000620 -0.0000194 + 18 HYDROGEN 1.0 -0.0000120 0.0000063 -0.0000110 + 19 HYDROGEN 1.0 0.0000383 0.0000312 -0.0000508 + 20 HYDROGEN 1.0 -0.0000070 0.0000119 -0.0000100 + 21 HYDROGEN 1.0 0.0000319 0.0000064 0.0000072 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.7146622 0.0000546 + 2 SYM.CRD. 0.9144156 -0.0000125 + 3 SYM.CRD. 0.1434088 -0.0000405 + 4 SYM.CRD. -0.7783760 0.0000386 + 5 SYM.CRD. 1.4604570 -0.0000661 + 6 SYM.CRD. -2.8497744 0.0000599 + 7 SYM.CRD. 0.9047868 0.0001248 + 8 SYM.CRD. 0.2544845 0.0000771 + 9 SYM.CRD. 1.5186885 0.0000013 + 10 SYM.CRD. 0.8302974 0.0000850 + 11 SYM.CRD. 0.2788728 -0.0000592 + 12 SYM.CRD. -0.9232042 0.0000113 + 13 SYM.CRD. -3.0733240 0.0000688 + 14 SYM.CRD. 0.2066562 0.0000381 + 15 SYM.CRD. 1.3138651 0.0000575 + 16 SYM.CRD. 1.6243515 -0.0000289 + 17 SYM.CRD. 0.4264953 -0.0000027 + 18 SYM.CRD. -0.6205312 0.0000688 + 19 SYM.CRD. 0.1660652 0.0000254 + 20 SYM.CRD. -1.5722397 0.0000019 + 21 SYM.CRD. -1.1433822 -0.0000318 + 22 SYM.CRD. -0.4212825 -0.0000021 + 23 SYM.CRD. -1.7132021 -0.0000028 + 24 SYM.CRD. 0.8425759 -0.0000132 + 25 SYM.CRD. -0.1396023 -0.0000215 + 26 SYM.CRD. -0.3375792 0.0000262 + 27 SYM.CRD. 1.9844960 0.0000162 + 28 SYM.CRD. 0.1211733 -0.0000209 + 29 SYM.CRD. -0.7125713 0.0000742 + 30 SYM.CRD. -3.0172086 0.0000375 + 31 SYM.CRD. -0.6803960 0.0000798 + 32 SYM.CRD. -0.7173472 -0.0000236 + 33 SYM.CRD. 0.4914937 -0.0000040 + 34 SYM.CRD. -0.0346855 0.0000259 + 35 SYM.CRD. -0.6532097 -0.0000940 + 36 SYM.CRD. 0.4904676 0.0000053 + 37 SYM.CRD. -0.0502003 0.0000130 + 38 SYM.CRD. 0.2073748 -0.0000393 + 39 SYM.CRD. 0.1281014 -0.0000717 + 40 SYM.CRD. 0.1913924 -0.0000754 + 41 SYM.CRD. 0.1362042 -0.0002014 + 42 SYM.CRD. -0.8476815 -0.0000016 + 43 SYM.CRD. 0.2498331 -0.0003063 + 44 SYM.CRD. 0.0541710 -0.0001026 + 45 SYM.CRD. 0.3299750 0.0001300 + 46 SYM.CRD. 0.1576317 -0.0000297 + 47 SYM.CRD. 0.0686054 0.0000155 + 48 SYM.CRD. 1.8984167 0.0001029 + 49 SYM.CRD. 0.3599172 0.0000091 + 50 SYM.CRD. -0.2176113 0.0000815 + 51 SYM.CRD. -0.3532266 0.0001367 + 52 SYM.CRD. 0.3683827 0.0000545 + 53 SYM.CRD. 0.5685752 -0.0000168 + 54 SYM.CRD. -0.2648642 -0.0001119 + 55 SYM.CRD. -0.0277374 0.0000761 + 56 SYM.CRD. 0.1439159 -0.0000185 + 57 SYM.CRD. 0.2395562 0.0000849 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0004863 RMS GRADIENT = 0.0001323 + + NSERCH: 26 E= -644.6757025479 GRAD. MAX= 0.0004863 R.M.S.= 0.0001323 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000020045 + PREDICTED ENERGY CHANGE WAS -0.0000013771 RATIO= 1.456 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.022962 + RADIUS OF STEP TAKEN= 0.02296 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002367 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0819815227 -0.1991331520 0.3004714068 + CARBON 6.0 0.7884613982 2.0620573183 -0.6174725623 + CARBON 6.0 2.8160475709 0.9315379677 -0.0024040832 + CARBON 6.0 2.1646010945 2.0655098408 -0.4661397579 + CARBON 6.0 -3.6154386776 0.9205679920 -0.1139251220 + CARBON 6.0 0.6948500792 -0.2262159335 0.1483727055 + CARBON 6.0 0.0609929488 0.9278304400 -0.3094436540 + OXYGEN 8.0 0.6225620779 -2.4787575121 0.9013128110 + OXYGEN 8.0 -1.9444620523 1.1798351174 1.6071489256 + OXYGEN 8.0 -1.3062866331 -1.5395199427 0.3118617860 + CARBON 6.0 0.0310537749 -1.4991780395 0.4903984865 + CARBON 6.0 -2.2433242578 1.0362399107 0.4485345900 + OXYGEN 8.0 -1.3061156370 0.9901955355 -0.5493162198 + HYDROGEN 1.0 -1.6792295973 -2.3816273467 0.5635825077 + HYDROGEN 1.0 2.5667447717 -1.0852082233 0.6554903773 + HYDROGEN 1.0 0.2649827544 2.9248247861 -0.9747551395 + HYDROGEN 1.0 3.8805988776 0.9276358821 0.1199326636 + HYDROGEN 1.0 2.7220289238 2.9493325239 -0.7071453369 + HYDROGEN 1.0 -3.7129484265 -0.0326421523 -0.6151484113 + HYDROGEN 1.0 -4.3419015316 1.0003151323 0.6783303599 + HYDROGEN 1.0 -3.7814164274 1.6982141660 -0.8474638049 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231217 1.0705900 + 2 STRETCH 1 6 2.6375059 1.3957081 + 3 STRETCH 1 3 2.6109720 1.3816670 + 4 STRETCH 2 7 2.6120380 1.3822311 + 5 STRETCH 2 4 2.6162122 1.3844400 + 6 STRETCH 2 16 2.0230207 1.0705365 + 7 STRETCH 3 4 2.6221101 1.3875610 + 8 STRETCH 3 17 2.0249637 1.0715647 + 9 STRETCH 4 18 2.0264631 1.0723582 + 10 STRETCH 5 20 2.0368552 1.0778574 + 11 STRETCH 5 12 2.8108293 1.4874269 + 12 STRETCH 5 21 2.0443667 1.0818323 + 13 STRETCH 5 19 2.0434768 1.0813614 + 14 STRETCH 6 11 2.7888922 1.4758183 + 15 STRETCH 6 7 2.6342494 1.3939848 + 16 STRETCH 7 13 2.6255729 1.3893934 + 17 STRETCH 8 11 2.2976368 1.2158571 + 18 STRETCH 9 12 2.2773553 1.2051246 + 19 STRETCH 10 14 1.8042625 0.9547747 + 20 STRETCH 10 11 2.5507676 1.3498082 + 21 STRETCH 12 13 2.5884323 1.3697395 + 22 BEND 1 3 17 2.0941716 119.9871926 + 23 BEND 1 3 4 2.0858784 119.5120261 + 24 BEND 1 6 11 2.0247248 116.0081840 + 25 BEND 1 6 7 2.0619465 118.1408312 + 26 BEND 2 7 13 2.0292388 116.2668177 + 27 BEND 2 4 3 2.0957465 120.0774268 + 28 BEND 2 7 6 2.1097185 120.8779633 + 29 BEND 2 4 18 2.0876959 119.6161661 + 30 BEND 3 1 6 2.1176660 121.3333245 + 31 BEND 3 1 15 2.1053104 120.6253983 + 32 BEND 3 4 18 2.0997404 120.3062641 + 33 BEND 4 3 17 2.1031340 120.5007044 + 34 BEND 4 2 16 2.1182643 121.3676034 + 35 BEND 4 2 7 2.0953556 120.0550315 + 36 BEND 5 12 13 1.9316678 110.6764125 + 37 BEND 5 12 9 2.2162766 126.9832948 + 38 BEND 6 11 8 2.1584805 123.6718227 + 39 BEND 6 7 13 2.1427512 122.7705984 + 40 BEND 6 1 15 2.0601950 118.0404770 + 41 BEND 6 11 10 2.0272335 116.1519231 + 42 BEND 7 13 12 2.1519478 123.2975240 + 43 BEND 7 6 11 2.1965087 125.8506777 + 44 BEND 7 2 16 2.0695596 118.5770284 + 45 BEND 8 11 10 2.0974275 120.1737438 + 46 BEND 9 12 13 2.1349539 122.3238490 + 47 BEND 11 10 14 1.9589597 112.2401206 + 48 BEND 12 5 19 1.9039303 109.0871733 + 49 BEND 12 5 21 1.9198715 110.0005328 + 50 BEND 12 5 20 1.9156276 109.7573754 + 51 BEND 19 5 21 1.8812772 107.7892452 + 52 BEND 19 5 20 1.9231809 110.1901514 + 53 BEND 20 5 21 1.9196267 109.9865078 + 54 TORSION 1 6 7 13 3.0928783 177.2088718 + 55 TORSION 1 3 4 18 -3.1391894 -179.8623026 + 56 TORSION 1 6 7 2 0.0118678 0.6799759 + 57 TORSION 1 3 4 2 0.0048137 0.2758060 + 58 TORSION 1 6 11 10 -3.1130826 -178.3664965 + 59 TORSION 1 6 11 8 0.0184398 1.0565248 + 60 TORSION 2 7 6 11 -3.1260534 -179.1096648 + 61 TORSION 2 4 3 17 -3.1385385 -179.8250072 + 62 TORSION 2 7 13 12 -1.9135655 -109.6392244 + 63 TORSION 3 1 6 7 -0.0093697 -0.5368448 + 64 TORSION 3 4 2 16 -3.1401832 -179.9192451 + 65 TORSION 3 4 2 7 -0.0023278 -0.1333710 + 66 TORSION 3 1 6 11 3.1289117 179.2734369 + 67 TORSION 4 2 7 13 -3.0909862 -177.1004651 + 68 TORSION 4 3 1 15 3.1369565 179.7343702 + 69 TORSION 4 2 7 6 -0.0061952 -0.3549574 + 70 TORSION 4 3 1 6 0.0011556 0.0662084 + 71 TORSION 5 12 13 7 -3.0139374 -172.6858944 + 72 TORSION 6 11 10 14 -3.1246925 -179.0316930 + 73 TORSION 6 7 13 12 1.2860067 73.6827589 + 74 TORSION 6 7 2 16 3.1317638 179.4368490 + 75 TORSION 6 1 3 17 -3.1386867 -179.8335038 + 76 TORSION 7 6 11 10 0.0249078 1.4271094 + 77 TORSION 7 6 11 8 -3.1267551 -179.1498693 + 78 TORSION 7 2 4 18 -3.1415266 -179.9962180 + 79 TORSION 7 6 1 15 3.1378696 179.7866845 + 80 TORSION 7 13 12 9 0.1517366 8.6938663 + 81 TORSION 8 11 10 14 0.0265943 1.5237422 + 82 TORSION 9 12 5 19 -2.0926366 -119.8992460 + 83 TORSION 9 12 5 21 2.1304752 122.0672359 + 84 TORSION 9 12 5 20 0.0160760 0.9210853 + 85 TORSION 11 6 1 15 -0.0070343 -0.4030337 + 86 TORSION 11 6 7 13 -0.0450429 -2.5807690 + 87 TORSION 13 12 5 19 1.0744313 61.5603803 + 88 TORSION 13 12 5 21 -0.9856422 -56.4731378 + 89 TORSION 13 12 5 20 -3.1000414 -177.6192884 + 90 TORSION 13 7 2 16 0.0469728 2.6913414 + 91 TORSION 15 1 3 17 -0.0028858 -0.1653420 + 92 TORSION 16 2 4 18 0.0038032 0.2179079 + 93 TORSION 17 3 4 18 0.0006438 0.0368843 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7620278 * 1.3816670 * 2.3923057 * 5.8211727 + 2 CARB 2.7620278 * 0.0000000 2.4015597 * 1.3844400 * 4.5772146 + 3 CARB 1.3816670 * 2.4015597 * 0.0000000 1.3875610 * 6.4324624 + 4 CARB 2.3923057 * 1.3844400 * 1.3875610 * 0.0000000 5.9028643 + 5 CARB 5.8211727 4.5772146 6.4324624 5.9028643 0.0000000 + 6 CARB 1.3957081 * 2.4148450 * 2.4212820 * 2.7910214 * 4.4679417 + 7 CARB 2.3929977 * 1.3822311 * 2.7721135 * 2.3966717 * 3.6816341 + 8 OXYG 2.7726527 * 4.7909530 4.1542987 4.9898073 5.5269135 + 9 OXYG 4.4521015 3.6326474 5.0313780 4.6869335 2.4127740 * + 10 OXYG 3.6437793 4.2688395 4.8164852 5.0644435 3.4008102 + 11 CARB 2.4356711 * 3.8057117 3.7292660 4.2630962 4.4178372 + 12 CARB 4.5007043 3.3734844 5.0805070 4.6179900 1.4874269 * + 13 OXYG 3.6899653 2.3538874 * 4.1586997 3.6344317 2.3510394 * + 14 HYDR 4.3565144 5.2183066 5.6129246 5.9676119 3.8874691 + 15 HYDR 1.0705900 * 3.8324935 2.1359406 * 3.3685009 6.5448094 + 16 HYDR 3.8323362 1.0705365 * 3.3803240 2.1460805 * 4.4514879 + 17 HYDR 2.1300768 * 3.3752026 1.0715647 * 2.1407677 * 7.4996879 + 18 HYDR 3.3671632 2.1293149 * 2.1393912 * 1.0723582 * 6.6806655 + 19 HYDR 5.8691815 4.9649231 6.6281889 6.2425983 1.0813614 * + 20 HYDR 6.5458175 5.3969459 7.1905747 6.6917134 1.0778574 * + 21 HYDR 6.2687413 4.5901047 6.6954051 5.9695426 1.0818323 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3957081 * 2.3929977 * 2.7726527 * 4.4521015 3.6437793 + 2 CARB 2.4148450 * 1.3822311 * 4.7909530 3.6326474 4.2688395 + 3 CARB 2.4212820 * 2.7721135 * 4.1542987 5.0313780 4.8164852 + 4 CARB 2.7910214 * 2.3966717 * 4.9898073 4.6869335 5.0644435 + 5 CARB 4.4679417 3.6816341 5.5269135 2.4127740 * 3.4008102 + 6 CARB 0.0000000 1.3939848 * 2.3761498 * 3.3273076 2.3991757 * + 7 CARB 1.3939848 * 0.0000000 3.6587064 2.7854413 * 2.8884757 * + 8 OXYG 2.3761498 * 3.6587064 0.0000000 4.5247229 2.2248769 * + 9 OXYG 3.3273076 2.7854413 * 4.5247229 0.0000000 3.0789493 + 10 OXYG 2.3991757 * 2.8884757 * 2.2248769 * 3.0789493 0.0000000 + 11 CARB 1.4758183 * 2.5555849 * 1.2158571 * 3.5109694 1.3498082 * + 12 CARB 3.2119714 2.4282013 * 4.5577977 1.2051246 * 2.7443137 * + 13 OXYG 2.4434178 * 1.3893934 * 4.2258440 2.2569429 * 2.6722814 * + 14 HYDR 3.2333345 3.8396693 2.3284632 * 3.7206712 0.9547747 * + 15 HYDR 2.1210907 * 3.3559223 2.4046319 * 5.1368339 3.9146969 + 16 HYDR 3.3727229 2.1147666 * 5.7311601 3.8200607 4.9045534 + 17 HYDR 3.3883887 3.8436641 4.7779572 6.0172046 5.7469536 + 18 HYDR 3.8633500 3.3653751 6.0381338 5.5012014 6.1168209 + 19 HYDR 4.4776247 3.9062254 5.2038242 3.0880820 2.9869800 * + 20 HYDR 5.2109596 4.5129183 6.0662646 2.5773334 * 3.9749238 + 21 HYDR 4.9731362 3.9556373 6.3166715 3.1093797 4.2371247 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4356711 * 4.5007043 3.6899653 4.3565144 1.0705900 * + 2 CARB 3.8057117 3.3734844 2.3538874 * 5.2183066 3.8324935 + 3 CARB 3.7292660 5.0805070 4.1586997 5.6129246 2.1359406 * + 4 CARB 4.2630962 4.6179900 3.6344317 5.9676119 3.3685009 + 5 CARB 4.4178372 1.4874269 * 2.3510394 * 3.8874691 6.5448094 + 6 CARB 1.4758183 * 3.2119714 2.4434178 * 3.2333345 2.1210907 * + 7 CARB 2.5555849 * 2.4282013 * 1.3893934 * 3.8396693 3.3559223 + 8 OXYG 1.2158571 * 4.5577977 4.2258440 2.3284632 * 2.4046319 * + 9 OXYG 3.5109694 1.2051246 * 2.2569429 * 3.7206712 5.1368339 + 10 OXYG 1.3498082 * 2.7443137 * 2.6722814 * 0.9547747 * 3.9146969 + 11 CARB 0.0000000 3.4063018 3.0109815 1.9259133 * 2.5745592 * + 12 CARB 3.4063018 0.0000000 1.3697395 * 3.4660143 5.2611916 + 13 OXYG 3.0109815 1.3697395 * 0.0000000 3.5702867 4.5560847 + 14 HYDR 1.9259133 * 3.4660143 3.5702867 0.0000000 4.4404333 + 15 HYDR 2.5745592 * 5.2611916 4.5560847 4.4404333 0.0000000 + 16 HYDR 4.6661760 3.4473338 2.5282679 * 5.8570367 4.9026700 + 17 HYDR 4.5657057 6.1336945 5.2300875 6.4853482 2.4626360 * + 18 HYDR 5.3352324 5.4452045 4.4820839 7.0288661 4.2612684 + 19 HYDR 4.1701935 2.1056414 * 2.6159845 * 3.3231236 6.4928395 + 20 HYDR 5.0403891 2.1114268 * 3.2746320 4.3058709 7.2166005 + 21 HYDR 5.1524869 2.1174393 * 2.5917748 * 4.8015985 7.0926344 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8323362 2.1300768 * 3.3671632 5.8691815 6.5458175 + 2 CARB 1.0705365 * 3.3752026 2.1293149 * 4.9649231 5.3969459 + 3 CARB 3.3803240 1.0715647 * 2.1393912 * 6.6281889 7.1905747 + 4 CARB 2.1460805 * 2.1407677 * 1.0723582 * 6.2425983 6.6917134 + 5 CARB 4.4514879 7.4996879 6.6806655 1.0813614 * 1.0778574 * + 6 CARB 3.3727229 3.3883887 3.8633500 4.4776247 5.2109596 + 7 CARB 2.1147666 * 3.8436641 3.3653751 3.9062254 4.5129183 + 8 OXYG 5.7311601 4.7779572 6.0381338 5.2038242 6.0662646 + 9 OXYG 3.8200607 6.0172046 5.5012014 3.0880820 2.5773334 * + 10 OXYG 4.9045534 5.7469536 6.1168209 2.9869800 * 3.9749238 + 11 CARB 4.6661760 4.5657057 5.3352324 4.1701935 5.0403891 + 12 CARB 3.4473338 6.1336945 5.4452045 2.1056414 * 2.1114268 * + 13 OXYG 2.5282679 * 5.2300875 4.4820839 2.6159845 * 3.2746320 + 14 HYDR 5.8570367 6.4853482 7.0288661 3.3231236 4.3058709 + 15 HYDR 4.9026700 2.4626360 * 4.2612684 6.4928395 7.2166005 + 16 HYDR 0.0000000 4.2731469 2.4716981 * 4.9698958 5.2592596 + 17 HYDR 4.2731469 0.0000000 2.4725694 * 7.6892418 8.2417597 + 18 HYDR 2.4716981 * 2.4725694 * 0.0000000 7.0929239 7.4577024 + 19 HYDR 4.9698958 7.6892418 7.0929239 0.0000000 1.7707823 * + 20 HYDR 5.2592596 8.2417597 7.4577024 1.7707823 * 0.0000000 + 21 HYDR 4.2301446 7.7611936 6.6241821 1.7477191 * 1.7689699 * + + 21 HYDR + + 1 CARB 6.2687413 + 2 CARB 4.5901047 + 3 CARB 6.6954051 + 4 CARB 5.9695426 + 5 CARB 1.0818323 * + 6 CARB 4.9731362 + 7 CARB 3.9556373 + 8 OXYG 6.3166715 + 9 OXYG 3.1093797 + 10 OXYG 4.2371247 + 11 CARB 5.1524869 + 12 CARB 2.1174393 * + 13 OXYG 2.5917748 * + 14 HYDR 4.8015985 + 15 HYDR 7.0926344 + 16 HYDR 4.2301446 + 17 HYDR 7.7611936 + 18 HYDR 6.6241821 + 19 HYDR 1.7477191 * + 20 HYDR 1.7689699 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 425.0 ( 7.1 MIN) + TOTAL WALL CLOCK TIME= 425.1 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 425.0 ( 7.1 MIN) + TOTAL WALL CLOCK TIME= 425.1 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756508645 -644.6756508645 0.001931988 0.000876399 0.000000000 0.000000000 26084776 590337 + 2 1 0 -644.6756981179 -0.0000472534 0.001002113 0.000317118 0.000000000 0.000000000 22982347 760083 + 3 2 0 -644.6757040622 -0.0000059443 0.000170747 0.000062928 0.000000000 0.000000000 21986859 787046 + 4 3 0 -644.6757042113 -0.0000001491 0.000109948 0.000025013 0.000000000 0.000000000 20102425 835655 + 5 4 0 -644.6757042555 -0.0000000442 0.000036079 0.000006875 0.000000000 0.000000000 19656431 846715 + 6 5 0 -644.6757042591 -0.0000000036 0.000019465 0.000002776 0.000000000 0.000000000 18163372 877936 + 7 6 0 -644.6757042599 -0.0000000008 0.000009561 0.000001583 0.000000000 0.000000000 16720341 910590 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757042599 AFTER 7 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 11.00 TOTAL CPU TIME = 436.0 ( 7.3 MIN) + TOTAL WALL CLOCK TIME= 436.1 SECONDS, CPU UTILIZATION IS 99.97% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 436.2 ( 7.3 MIN) + TOTAL WALL CLOCK TIME= 436.3 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.40 TOTAL CPU TIME = 439.6 ( 7.3 MIN) + TOTAL WALL CLOCK TIME= 439.7 SECONDS, CPU UTILIZATION IS 99.97% + + NSERCH= 27 ENERGY= -644.6757043 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0003696 -0.0000522 0.0003876 + 2 CARBON 6.0 -0.0002917 -0.0001903 -0.0000260 + 3 CARBON 6.0 0.0000514 0.0002751 -0.0001110 + 4 CARBON 6.0 0.0002383 -0.0001283 0.0000095 + 5 CARBON 6.0 -0.0000049 0.0000103 -0.0000128 + 6 CARBON 6.0 0.0002142 -0.0001704 -0.0000778 + 7 CARBON 6.0 -0.0000295 0.0003078 -0.0000007 + 8 OXYGEN 8.0 -0.0000054 0.0000194 0.0000538 + 9 OXYGEN 8.0 0.0000206 0.0000402 -0.0000106 + 10 OXYGEN 8.0 0.0000235 0.0000794 0.0000865 + 11 CARBON 6.0 -0.0000051 -0.0000216 -0.0001214 + 12 CARBON 6.0 -0.0000270 -0.0000773 0.0000413 + 13 OXYGEN 8.0 0.0000383 -0.0000358 -0.0000312 + 14 HYDROGEN 1.0 -0.0000133 -0.0000693 -0.0000463 + 15 HYDROGEN 1.0 0.0001027 0.0000003 -0.0001326 + 16 HYDROGEN 1.0 0.0000701 0.0000529 0.0000238 + 17 HYDROGEN 1.0 0.0000016 -0.0000759 -0.0000176 + 18 HYDROGEN 1.0 -0.0000352 0.0000191 -0.0000169 + 19 HYDROGEN 1.0 0.0000201 0.0000084 -0.0000108 + 20 HYDROGEN 1.0 -0.0000064 -0.0000047 -0.0000043 + 21 HYDROGEN 1.0 0.0000075 0.0000128 0.0000176 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6940999 -0.0000121 + 2 SYM.CRD. 1.0266153 0.0000060 + 3 SYM.CRD. 0.1186348 -0.0000020 + 4 SYM.CRD. -0.8681503 -0.0000031 + 5 SYM.CRD. 1.4705456 -0.0000454 + 6 SYM.CRD. -2.7089909 0.0000421 + 7 SYM.CRD. 1.1289284 0.0000733 + 8 SYM.CRD. 0.1380451 -0.0000212 + 9 SYM.CRD. 1.5090886 0.0000192 + 10 SYM.CRD. 0.8290399 0.0000423 + 11 SYM.CRD. 0.2573064 -0.0000325 + 12 SYM.CRD. -0.4344766 0.0000326 + 13 SYM.CRD. -2.8493400 0.0000436 + 14 SYM.CRD. 0.2493709 0.0000224 + 15 SYM.CRD. 1.3274782 0.0000354 + 16 SYM.CRD. 1.6196893 -0.0000407 + 17 SYM.CRD. 0.2627293 0.0000205 + 18 SYM.CRD. -0.2705742 0.0000572 + 19 SYM.CRD. 0.3197776 0.0000015 + 20 SYM.CRD. -1.3306742 0.0000169 + 21 SYM.CRD. -1.0592085 -0.0000255 + 22 SYM.CRD. -0.0177629 -0.0000069 + 23 SYM.CRD. -1.8521989 0.0000073 + 24 SYM.CRD. 0.8021658 -0.0000035 + 25 SYM.CRD. -0.1641028 0.0000011 + 26 SYM.CRD. -0.3402815 0.0000083 + 27 SYM.CRD. 1.5639182 -0.0000029 + 28 SYM.CRD. 0.1790738 -0.0000144 + 29 SYM.CRD. -0.3863641 0.0000614 + 30 SYM.CRD. -2.7606319 0.0000216 + 31 SYM.CRD. 0.2087817 0.0000518 + 32 SYM.CRD. -0.4149807 -0.0000053 + 33 SYM.CRD. 0.3426383 0.0000089 + 34 SYM.CRD. 0.0207959 0.0000138 + 35 SYM.CRD. -0.7257059 -0.0000266 + 36 SYM.CRD. 0.4868648 0.0000561 + 37 SYM.CRD. -0.0434066 0.0000081 + 38 SYM.CRD. 0.2855824 -0.0000229 + 39 SYM.CRD. -0.5373498 -0.0000475 + 40 SYM.CRD. -0.0755072 -0.0000577 + 41 SYM.CRD. 0.0226137 -0.0001879 + 42 SYM.CRD. -0.3072794 0.0000053 + 43 SYM.CRD. 0.2965098 -0.0002710 + 44 SYM.CRD. 0.0497510 -0.0001166 + 45 SYM.CRD. 0.3229867 0.0001660 + 46 SYM.CRD. 0.1868446 -0.0000629 + 47 SYM.CRD. 0.0804644 0.0000154 + 48 SYM.CRD. 1.7713607 0.0001240 + 49 SYM.CRD. 0.2257793 -0.0000253 + 50 SYM.CRD. -0.5372460 0.0000656 + 51 SYM.CRD. -1.0868432 0.0001032 + 52 SYM.CRD. 0.3531370 0.0000357 + 53 SYM.CRD. 0.7038986 -0.0000339 + 54 SYM.CRD. -0.1973349 -0.0000117 + 55 SYM.CRD. 0.3919412 0.0000521 + 56 SYM.CRD. 0.5334640 -0.0000243 + 57 SYM.CRD. 0.0821296 0.0000771 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0003876 RMS GRADIENT = 0.0001163 + + NSERCH: 27 E= -644.6757042599 GRAD. MAX= 0.0003876 R.M.S.= 0.0001163 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000017120 + PREDICTED ENERGY CHANGE WAS -0.0000012369 RATIO= 1.384 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.011212 + RADIUS OF STEP TAKEN= 0.01121 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000487 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0821280743 -0.1994255722 0.2993737680 + CARBON 6.0 0.7889949285 2.0624422973 -0.6174401094 + CARBON 6.0 2.8163223823 0.9310691679 -0.0031428546 + CARBON 6.0 2.1649981103 2.0655200222 -0.4662651355 + CARBON 6.0 -3.6153611545 0.9199151406 -0.1136230121 + CARBON 6.0 0.6947502739 -0.2259510505 0.1479386773 + CARBON 6.0 0.0611951899 0.9281897998 -0.3095744364 + OXYGEN 8.0 0.6215554235 -2.4774231355 0.9042089007 + OXYGEN 8.0 -1.9444412791 1.1773077082 1.6075920455 + OXYGEN 8.0 -1.3063559306 -1.5394655350 0.3096072656 + CARBON 6.0 0.0306089891 -1.4985385313 0.4908282720 + CARBON 6.0 -2.2432037094 1.0360872512 0.4486545316 + OXYGEN 8.0 -1.3059735551 0.9914690626 -0.5491351218 + HYDROGEN 1.0 -1.6797065215 -2.3810547423 0.5622948867 + HYDROGEN 1.0 2.5661418364 -1.0857596125 0.6547619634 + HYDROGEN 1.0 0.2652719566 2.9252790668 -0.9742009236 + HYDROGEN 1.0 3.8808951841 0.9271570410 0.1190238584 + HYDROGEN 1.0 2.7226837122 2.9492918331 -0.7068624306 + HYDROGEN 1.0 -3.7129958415 -0.0342967517 -0.6129704338 + HYDROGEN 1.0 -4.3416319943 1.0007770297 0.6787112277 + HYDROGEN 1.0 -3.7816865312 1.6962123300 -0.8484692015 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231175 1.0705877 + 2 STRETCH 1 6 2.6378120 1.3958701 + 3 STRETCH 1 3 2.6106795 1.3815122 + 4 STRETCH 2 7 2.6123385 1.3823901 + 5 STRETCH 2 4 2.6159215 1.3842861 + 6 STRETCH 2 16 2.0230232 1.0705379 + 7 STRETCH 3 4 2.6223544 1.3876903 + 8 STRETCH 3 17 2.0249675 1.0715667 + 9 STRETCH 4 18 2.0264639 1.0723586 + 10 STRETCH 5 20 2.0368770 1.0778690 + 11 STRETCH 5 12 2.8108479 1.4874367 + 12 STRETCH 5 21 2.0443136 1.0818042 + 13 STRETCH 5 19 2.0435276 1.0813883 + 14 STRETCH 6 11 2.7889538 1.4758509 + 15 STRETCH 6 7 2.6339495 1.3938262 + 16 STRETCH 7 13 2.6256612 1.3894402 + 17 STRETCH 8 11 2.2976428 1.2158603 + 18 STRETCH 9 12 2.2773655 1.2051300 + 19 STRETCH 10 14 1.8041828 0.9547325 + 20 STRETCH 10 11 2.5507740 1.3498116 + 21 STRETCH 12 13 2.5882868 1.3696625 + 22 BEND 1 3 17 2.0944200 120.0014273 + 23 BEND 1 3 4 2.0858864 119.5124895 + 24 BEND 1 6 11 2.0246676 116.0049094 + 25 BEND 1 6 7 2.0619616 118.1416984 + 26 BEND 2 7 13 2.0289294 116.2490889 + 27 BEND 2 4 3 2.0957572 120.0780405 + 28 BEND 2 7 6 2.1097047 120.8771753 + 29 BEND 2 4 18 2.0877953 119.6218572 + 30 BEND 3 1 6 2.1176510 121.3324653 + 31 BEND 3 1 15 2.1058564 120.6566848 + 32 BEND 3 4 18 2.0996304 120.2999618 + 33 BEND 4 3 17 2.1028778 120.4860226 + 34 BEND 4 2 16 2.1186890 121.3919388 + 35 BEND 4 2 7 2.0953562 120.0550673 + 36 BEND 5 12 13 1.9319115 110.6903728 + 37 BEND 5 12 9 2.2160187 126.9685163 + 38 BEND 6 11 8 2.1585434 123.6754263 + 39 BEND 6 7 13 2.1430919 122.7901211 + 40 BEND 6 1 15 2.0596695 118.0103692 + 41 BEND 6 11 10 2.0271470 116.1469649 + 42 BEND 7 13 12 2.1521912 123.3114703 + 43 BEND 7 6 11 2.1965518 125.8531474 + 44 BEND 7 2 16 2.0691350 118.5527031 + 45 BEND 8 11 10 2.0974471 120.1748642 + 46 BEND 9 12 13 2.1350067 122.3268730 + 47 BEND 11 10 14 1.9589981 112.2423243 + 48 BEND 12 5 19 1.9036713 109.0723295 + 49 BEND 12 5 21 1.9204430 110.0332793 + 50 BEND 12 5 20 1.9154215 109.7455685 + 51 BEND 19 5 21 1.8814214 107.7975073 + 52 BEND 19 5 20 1.9228249 110.1697487 + 53 BEND 20 5 21 1.9197375 109.9928575 + 54 TORSION 1 6 7 13 3.0926781 177.1974041 + 55 TORSION 1 3 4 18 -3.1393250 -179.8700740 + 56 TORSION 1 6 7 2 0.0113175 0.6484462 + 57 TORSION 1 3 4 2 0.0046560 0.2667701 + 58 TORSION 1 6 11 10 -3.1101461 -178.1982451 + 59 TORSION 1 6 11 8 0.0209172 1.1984661 + 60 TORSION 2 7 6 11 -3.1269970 -179.1637295 + 61 TORSION 2 4 3 17 -3.1384995 -179.8227740 + 62 TORSION 2 7 13 12 -1.9149330 -109.7175773 + 63 TORSION 3 1 6 7 -0.0086943 -0.4981489 + 64 TORSION 3 4 2 16 -3.1401673 -179.9183314 + 65 TORSION 3 4 2 7 -0.0020487 -0.1173834 + 66 TORSION 3 1 6 11 3.1299420 179.3324666 + 67 TORSION 4 2 7 13 -3.0912525 -177.1157243 + 68 TORSION 4 3 1 15 3.1379293 179.7901071 + 69 TORSION 4 2 7 6 -0.0061122 -0.3502043 + 70 TORSION 4 3 1 6 0.0008266 0.0473632 + 71 TORSION 5 12 13 7 -3.0124916 -172.6030545 + 72 TORSION 6 11 10 14 -3.1243192 -179.0103029 + 73 TORSION 6 7 13 12 1.2842958 73.5847302 + 74 TORSION 6 7 2 16 3.1321042 179.4563533 + 75 TORSION 6 1 3 17 -3.1392109 -179.8635333 + 76 TORSION 7 6 11 10 0.0282303 1.6174776 + 77 TORSION 7 6 11 8 -3.1238917 -178.9858112 + 78 TORSION 7 2 4 18 -3.1412692 -179.9814698 + 79 TORSION 7 6 1 15 3.1372732 179.7525146 + 80 TORSION 7 13 12 9 0.1515128 8.6810452 + 81 TORSION 8 11 10 14 0.0274094 1.5704422 + 82 TORSION 9 12 5 19 -2.0879681 -119.6317587 + 83 TORSION 9 12 5 21 2.1347883 122.3143593 + 84 TORSION 9 12 5 20 0.0200182 1.1469604 + 85 TORSION 11 6 1 15 -0.0072758 -0.4168700 + 86 TORSION 11 6 7 13 -0.0456364 -2.6147716 + 87 TORSION 13 12 5 19 1.0773282 61.7263582 + 88 TORSION 13 12 5 21 -0.9831008 -56.3275238 + 89 TORSION 13 12 5 20 -3.0978708 -177.4949227 + 90 TORSION 13 7 2 16 0.0469639 2.6908333 + 91 TORSION 15 1 3 17 -0.0021082 -0.1207893 + 92 TORSION 16 2 4 18 0.0037975 0.2175822 + 93 TORSION 17 3 4 18 0.0007048 0.0403820 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7620259 * 1.3815122 * 2.3922895 * 5.8210715 + 2 CARB 2.7620259 * 0.0000000 2.4015459 * 1.3842861 * 4.5779419 + 3 CARB 1.3815122 * 2.4015459 * 0.0000000 1.3876903 * 6.4326420 + 4 CARB 2.3922895 * 1.3842861 * 1.3876903 * 0.0000000 5.9033313 + 5 CARB 5.8210715 4.5779419 6.4326420 5.9033313 0.0000000 + 6 CARB 1.3958701 * 2.4148356 * 2.4212785 * 2.7910060 * 4.4674920 + 7 CARB 2.3930115 * 1.3823901 * 2.7721173 * 2.3966766 * 3.6817838 + 8 OXYG 2.7727912 * 4.7910155 4.1542880 4.9898644 5.5253372 + 9 OXYG 4.4519760 3.6339930 5.0318954 4.6879950 2.4126345 * + 10 OXYG 3.6438490 4.2689170 4.8164127 5.0644050 3.3998797 + 11 CARB 2.4357914 * 3.8057841 3.7292359 4.2631160 4.4167157 + 12 CARB 4.5008079 3.3740467 5.0807434 4.6183388 1.4874367 * + 13 OXYG 3.6901802 2.3538356 * 4.1587353 3.6342946 2.3511831 * + 14 HYDR 4.3566080 5.2183261 5.6128567 5.9675553 3.8858752 + 15 HYDR 1.0705877 * 3.8324828 2.1361244 * 3.3687062 6.5440145 + 16 HYDR 3.8323280 1.0705379 * 3.3804859 2.1461929 * 4.4521222 + 17 HYDR 2.1300886 * 3.3750702 1.0715667 * 2.1407326 * 7.4998691 + 18 HYDR 3.3670824 2.1292371 * 2.1394420 * 1.0723586 * 6.6814007 + 19 HYDR 5.8688245 4.9663121 6.6284099 6.2435219 1.0813883 * + 20 HYDR 6.5459206 5.3972654 7.1906950 6.6918520 1.0778690 * + 21 HYDR 6.2685970 4.5911467 6.6958003 5.9703875 1.0818042 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3958701 * 2.3930115 * 2.7727912 * 4.4519760 3.6438490 + 2 CARB 2.4148356 * 1.3823901 * 4.7910155 3.6339930 4.2689170 + 3 CARB 2.4212785 * 2.7721173 * 4.1542880 5.0318954 4.8164127 + 4 CARB 2.7910060 * 2.3966766 * 4.9898644 4.6879950 5.0644050 + 5 CARB 4.4674920 3.6817838 5.5253372 2.4126345 * 3.3998797 + 6 CARB 0.0000000 1.3938262 * 2.3762215 * 3.3264178 2.3991422 * + 7 CARB 1.3938262 * 0.0000000 3.6586163 2.7857072 * 2.8884087 * + 8 OXYG 2.3762215 * 3.6586163 0.0000000 4.5206354 2.2248950 * + 9 OXYG 3.3264178 2.7857072 * 4.5206354 0.0000000 3.0777872 + 10 OXYG 2.3991422 * 2.8884087 * 2.2248950 * 3.0777872 0.0000000 + 11 CARB 1.4758509 * 2.5555020 * 1.2158603 * 3.5082956 1.3498116 * + 12 CARB 3.2116576 2.4283343 * 4.5562188 1.2051300 * 2.7441738 * + 13 OXYG 2.4435465 * 1.3894402 * 4.2262028 2.2569114 * 2.6726520 * + 14 HYDR 3.2332968 3.8395305 2.3285185 * 3.7181546 0.9547325 * + 15 HYDR 2.1209071 * 3.3556958 2.4042395 * 5.1356323 3.9142330 + 16 HYDR 3.3725213 2.1146492 * 5.7310167 3.8215038 4.9042963 + 17 HYDR 3.3885120 3.8436709 4.7781772 6.0177201 5.7470099 + 18 HYDR 3.8633362 3.3654439 6.0381724 5.5026069 6.1168058 + 19 HYDR 4.4770459 3.9067822 5.2018299 3.0865301 2.9847275 * + 20 HYDR 5.2107320 4.5129663 6.0648129 2.5769179 * 3.9751693 + 21 HYDR 4.9725272 3.9557561 6.3150339 3.1107827 4.2353293 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4357914 * 4.5008079 3.6901802 4.3566080 1.0705877 * + 2 CARB 3.8057841 3.3740467 2.3538356 * 5.2183261 3.8324828 + 3 CARB 3.7292359 5.0807434 4.1587353 5.6128567 2.1361244 * + 4 CARB 4.2631160 4.6183388 3.6342946 5.9675553 3.3687062 + 5 CARB 4.4167157 1.4874367 * 2.3511831 * 3.8858752 6.5440145 + 6 CARB 1.4758509 * 3.2116576 2.4435465 * 3.2332968 2.1209071 * + 7 CARB 2.5555020 * 2.4283343 * 1.3894402 * 3.8395305 3.3556958 + 8 OXYG 1.2158603 * 4.5562188 4.2262028 2.3285185 * 2.4042395 * + 9 OXYG 3.5082956 1.2051300 * 2.2569114 * 3.7181546 5.1356323 + 10 OXYG 1.3498116 * 2.7441738 * 2.6726520 * 0.9547325 * 3.9142330 + 11 CARB 0.0000000 3.4053386 3.0113310 1.9259080 * 2.5741382 * + 12 CARB 3.4053386 0.0000000 1.3696625 * 3.4651555 5.2606577 + 13 OXYG 3.0113310 1.3696625 * 0.0000000 3.5705560 4.5560427 + 14 HYDR 1.9259080 * 3.4651555 3.5705560 0.0000000 4.4399964 + 15 HYDR 2.5741382 * 5.2606577 4.5560427 4.4399964 0.0000000 + 16 HYDR 4.6659982 3.4476098 2.5276698 * 5.8567004 4.9026476 + 17 HYDR 4.5658451 6.1339310 5.2301223 6.4854488 2.4632144 * + 18 HYDR 5.3352530 5.4456964 4.4819669 7.0288260 4.2614747 + 19 HYDR 4.1685672 2.1054829 * 2.6172556 * 3.3200583 6.4915552 + 20 HYDR 5.0396795 2.1112968 * 3.2745863 4.3053671 7.2160618 + 21 HYDR 5.1510919 2.1178349 * 2.5914125 * 4.7992377 7.0918261 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8323280 2.1300886 * 3.3670824 5.8688245 6.5459206 + 2 CARB 1.0705379 * 3.3750702 2.1292371 * 4.9663121 5.3972654 + 3 CARB 3.3804859 1.0715667 * 2.1394420 * 6.6284099 7.1906950 + 4 CARB 2.1461929 * 2.1407326 * 1.0723586 * 6.2435219 6.6918520 + 5 CARB 4.4521222 7.4998691 6.6814007 1.0813883 * 1.0778690 * + 6 CARB 3.3725213 3.3885120 3.8633362 4.4770459 5.2107320 + 7 CARB 2.1146492 * 3.8436709 3.3654439 3.9067822 4.5129663 + 8 OXYG 5.7310167 4.7781772 6.0381724 5.2018299 6.0648129 + 9 OXYG 3.8215038 6.0177201 5.5026069 3.0865301 2.5769179 * + 10 OXYG 4.9042963 5.7470099 6.1168058 2.9847275 * 3.9751693 + 11 CARB 4.6659982 4.5658451 5.3352530 4.1685672 5.0396795 + 12 CARB 3.4476098 6.1339310 5.4456964 2.1054829 * 2.1112968 * + 13 OXYG 2.5276698 * 5.2301223 4.4819669 2.6172556 * 3.2745863 + 14 HYDR 5.8567004 6.4854488 7.0288260 3.3200583 4.3053671 + 15 HYDR 4.9026476 2.4632144 * 4.2614747 6.4915552 7.2160618 + 16 HYDR 0.0000000 4.2732146 2.4720273 * 4.9715381 5.2592196 + 17 HYDR 4.2732146 0.0000000 2.4723614 * 7.6894337 8.2418823 + 18 HYDR 2.4720273 * 2.4723614 * 0.0000000 7.0942644 7.4579542 + 19 HYDR 4.9715381 7.6894337 7.0942644 0.0000000 1.7705939 * + 20 HYDR 5.2592196 8.2418823 7.4579542 1.7705939 * 0.0000000 + 21 HYDR 4.2313457 7.7616137 6.6254881 1.7478100 * 1.7690249 * + + 21 HYDR + + 1 CARB 6.2685970 + 2 CARB 4.5911467 + 3 CARB 6.6958003 + 4 CARB 5.9703875 + 5 CARB 1.0818042 * + 6 CARB 4.9725272 + 7 CARB 3.9557561 + 8 OXYG 6.3150339 + 9 OXYG 3.1107827 + 10 OXYG 4.2353293 + 11 CARB 5.1510919 + 12 CARB 2.1178349 * + 13 OXYG 2.5914125 * + 14 HYDR 4.7992377 + 15 HYDR 7.0918261 + 16 HYDR 4.2313457 + 17 HYDR 7.7616137 + 18 HYDR 6.6254881 + 19 HYDR 1.7478100 * + 20 HYDR 1.7690249 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 439.6 ( 7.3 MIN) + TOTAL WALL CLOCK TIME= 439.8 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 439.6 ( 7.3 MIN) + TOTAL WALL CLOCK TIME= 439.8 SECONDS, CPU UTILIZATION IS 99.97% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6756940592 -644.6756940592 0.000860523 0.000401872 0.000000000 0.000000000 26086788 590308 + 2 1 0 -644.6757038836 -0.0000098245 0.000443665 0.000142512 0.000000000 0.000000000 22307640 777964 + 3 2 0 -644.6757051212 -0.0000012375 0.000073859 0.000027436 0.000000000 0.000000000 21204637 806386 + 4 3 0 -644.6757051541 -0.0000000329 0.000047334 0.000011415 0.000000000 0.000000000 19260581 854516 + 5 4 0 -644.6757051637 -0.0000000096 0.000018774 0.000004099 0.000000000 0.000000000 18913895 862666 + 6 5 0 -644.6757051647 -0.0000000010 0.000009628 0.000001614 0.000000000 0.000000000 17305899 897781 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 9.7 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757051647 AFTER 6 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 9.78 TOTAL CPU TIME = 449.4 ( 7.5 MIN) + TOTAL WALL CLOCK TIME= 449.6 SECONDS, CPU UTILIZATION IS 99.96% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.20 TOTAL CPU TIME = 449.6 ( 7.5 MIN) + TOTAL WALL CLOCK TIME= 449.8 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.39 TOTAL CPU TIME = 453.0 ( 7.6 MIN) + TOTAL WALL CLOCK TIME= 453.2 SECONDS, CPU UTILIZATION IS 99.97% + + NSERCH= 28 ENERGY= -644.6757052 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0001738 -0.0000009 0.0002407 + 2 CARBON 6.0 -0.0001351 -0.0001029 -0.0000473 + 3 CARBON 6.0 0.0000120 0.0001702 -0.0000527 + 4 CARBON 6.0 0.0001471 -0.0000913 0.0000136 + 5 CARBON 6.0 0.0000207 -0.0000269 -0.0000321 + 6 CARBON 6.0 0.0001333 -0.0000913 -0.0000843 + 7 CARBON 6.0 -0.0000193 0.0001483 0.0000290 + 8 OXYGEN 8.0 0.0000002 -0.0000053 0.0000490 + 9 OXYGEN 8.0 -0.0000023 -0.0000417 -0.0000166 + 10 OXYGEN 8.0 0.0000089 0.0000337 0.0000724 + 11 CARBON 6.0 -0.0000220 -0.0000092 -0.0000618 + 12 CARBON 6.0 -0.0000013 0.0001123 0.0000039 + 13 OXYGEN 8.0 0.0000120 -0.0000470 -0.0000058 + 14 HYDROGEN 1.0 -0.0000014 -0.0000260 -0.0000482 + 15 HYDROGEN 1.0 0.0000360 -0.0000136 -0.0000876 + 16 HYDROGEN 1.0 0.0000269 0.0000319 0.0000318 + 17 HYDROGEN 1.0 0.0000027 -0.0000491 -0.0000207 + 18 HYDROGEN 1.0 -0.0000310 0.0000170 -0.0000148 + 19 HYDROGEN 1.0 0.0000022 -0.0000046 0.0000091 + 20 HYDROGEN 1.0 -0.0000029 -0.0000186 0.0000024 + 21 HYDROGEN 1.0 -0.0000127 0.0000150 0.0000199 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6936455 -0.0000451 + 2 SYM.CRD. 1.0266296 0.0000155 + 3 SYM.CRD. 0.1189278 0.0000082 + 4 SYM.CRD. -0.8682795 -0.0000231 + 5 SYM.CRD. 1.4705986 -0.0000061 + 6 SYM.CRD. -2.7088251 -0.0000010 + 7 SYM.CRD. 1.1291958 0.0000426 + 8 SYM.CRD. 0.1382705 -0.0000761 + 9 SYM.CRD. 1.5090279 0.0000070 + 10 SYM.CRD. 0.8289014 -0.0000030 + 11 SYM.CRD. 0.2573051 -0.0000221 + 12 SYM.CRD. -0.4335964 0.0000490 + 13 SYM.CRD. -2.8490234 0.0000103 + 14 SYM.CRD. 0.2493420 0.0000056 + 15 SYM.CRD. 1.3273364 -0.0000022 + 16 SYM.CRD. 1.6200072 -0.0000307 + 17 SYM.CRD. 0.2647082 0.0000265 + 18 SYM.CRD. -0.2723302 0.0000361 + 19 SYM.CRD. 0.3203031 -0.0000189 + 20 SYM.CRD. -1.3315940 0.0000205 + 21 SYM.CRD. -1.0588228 -0.0000003 + 22 SYM.CRD. -0.0172082 -0.0000123 + 23 SYM.CRD. -1.8526027 0.0000119 + 24 SYM.CRD. 0.8012847 0.0000037 + 25 SYM.CRD. -0.1639502 0.0000128 + 26 SYM.CRD. -0.3404858 -0.0000052 + 27 SYM.CRD. 1.5632113 -0.0000116 + 28 SYM.CRD. 0.1813184 -0.0000049 + 29 SYM.CRD. -0.3848859 0.0000222 + 30 SYM.CRD. -2.7598552 -0.0000041 + 31 SYM.CRD. 0.2073133 0.0000313 + 32 SYM.CRD. -0.4134947 0.0000060 + 33 SYM.CRD. 0.3433245 0.0000050 + 34 SYM.CRD. 0.0214367 -0.0000076 + 35 SYM.CRD. -0.7238395 0.0000208 + 36 SYM.CRD. 0.4881989 0.0000382 + 37 SYM.CRD. -0.0428897 0.0000052 + 38 SYM.CRD. 0.2858403 0.0000098 + 39 SYM.CRD. -0.5365804 -0.0000237 + 40 SYM.CRD. -0.0754906 -0.0000315 + 41 SYM.CRD. 0.0234254 -0.0000766 + 42 SYM.CRD. -0.3074180 0.0000151 + 43 SYM.CRD. 0.2972981 -0.0001161 + 44 SYM.CRD. 0.0497535 -0.0000603 + 45 SYM.CRD. 0.3227509 0.0001041 + 46 SYM.CRD. 0.1867948 -0.0000512 + 47 SYM.CRD. 0.0804439 0.0000142 + 48 SYM.CRD. 1.7705832 0.0000976 + 49 SYM.CRD. 0.2257510 -0.0000198 + 50 SYM.CRD. -0.5375234 0.0000325 + 51 SYM.CRD. -1.0874827 0.0000622 + 52 SYM.CRD. 0.3525572 0.0000068 + 53 SYM.CRD. 0.7039689 -0.0000310 + 54 SYM.CRD. -0.1964538 0.0000442 + 55 SYM.CRD. 0.3910612 0.0000256 + 56 SYM.CRD. 0.5333821 -0.0000243 + 57 SYM.CRD. 0.0819566 0.0000585 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0002406 RMS GRADIENT = 0.0000679 + + NSERCH: 28 E= -644.6757051647 GRAD. MAX= 0.0002406 R.M.S.= 0.0000679 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000009047 + PREDICTED ENERGY CHANGE WAS -0.0000006876 RATIO= 1.316 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.002895 + RADIUS OF STEP TAKEN= 0.00289 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000040 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0822895679 -0.1996099196 0.2988611938 + CARBON 6.0 0.7890459690 2.0625342621 -0.6172694666 + CARBON 6.0 2.8163246182 0.9309048351 -0.0032375154 + CARBON 6.0 2.1648867302 2.0656195252 -0.4660126541 + CARBON 6.0 -3.6154094981 0.9199678804 -0.1136011922 + CARBON 6.0 0.6947200323 -0.2259879240 0.1477163659 + CARBON 6.0 0.0612228356 0.9280587000 -0.3096222299 + OXYGEN 8.0 0.6215768256 -2.4771920090 0.9046536970 + OXYGEN 8.0 -1.9444866490 1.1771518237 1.6075851636 + OXYGEN 8.0 -1.3063231566 -1.5395482492 0.3093859377 + CARBON 6.0 0.0306063061 -1.4984807359 0.4909342758 + CARBON 6.0 -2.2432158615 1.0361653065 0.4485993463 + OXYGEN 8.0 -1.3059687811 0.9915747488 -0.5491441818 + HYDROGEN 1.0 -1.6797241911 -2.3809417695 0.5626194531 + HYDROGEN 1.0 2.5659389424 -1.0860459681 0.6545027655 + HYDROGEN 1.0 0.2649841281 2.9252457241 -0.9738294164 + HYDROGEN 1.0 3.8808933089 0.9273575469 0.1189809677 + HYDROGEN 1.0 2.7227544726 2.9493894517 -0.7061883276 + HYDROGEN 1.0 -3.7132291847 -0.0344977901 -0.6124420232 + HYDROGEN 1.0 -4.3416012093 1.0012927098 0.6787567278 + HYDROGEN 1.0 -3.7817078744 1.6958739829 -0.8488614165 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231249 1.0705917 + 2 STRETCH 1 6 2.6381074 1.3960264 + 3 STRETCH 1 3 2.6103777 1.3813525 + 4 STRETCH 2 7 2.6126158 1.3825368 + 5 STRETCH 2 4 2.6156333 1.3841336 + 6 STRETCH 2 16 2.0230193 1.0705358 + 7 STRETCH 3 4 2.6226439 1.3878435 + 8 STRETCH 3 17 2.0249685 1.0715673 + 9 STRETCH 4 18 2.0264613 1.0723572 + 10 STRETCH 5 20 2.0368750 1.0778679 + 11 STRETCH 5 12 2.8108597 1.4874430 + 12 STRETCH 5 21 2.0443071 1.0818008 + 13 STRETCH 5 19 2.0435406 1.0813952 + 14 STRETCH 6 11 2.7889203 1.4758332 + 15 STRETCH 6 7 2.6336441 1.3936646 + 16 STRETCH 7 13 2.6257115 1.3894668 + 17 STRETCH 8 11 2.2976190 1.2158477 + 18 STRETCH 9 12 2.2773860 1.2051408 + 19 STRETCH 10 14 1.8041674 0.9547244 + 20 STRETCH 10 11 2.5507988 1.3498247 + 21 STRETCH 12 13 2.5882435 1.3696396 + 22 BEND 1 3 17 2.0947012 120.0175384 + 23 BEND 1 3 4 2.0859151 119.5141311 + 24 BEND 1 6 11 2.0245912 116.0005319 + 25 BEND 1 6 7 2.0619956 118.1436460 + 26 BEND 2 7 13 2.0287690 116.2399003 + 27 BEND 2 4 3 2.0957730 120.0789477 + 28 BEND 2 7 6 2.1097252 120.8783515 + 29 BEND 2 4 18 2.0880220 119.6348461 + 30 BEND 3 1 6 2.1175953 121.3292727 + 31 BEND 3 1 15 2.1062417 120.6787586 + 32 BEND 3 4 18 2.0993879 120.2860691 + 33 BEND 4 3 17 2.1025682 120.4682835 + 34 BEND 4 2 16 2.1190530 121.4127959 + 35 BEND 4 2 7 2.0953169 120.0528163 + 36 BEND 5 12 13 1.9320012 110.6955139 + 37 BEND 5 12 9 2.2159246 126.9631284 + 38 BEND 6 11 8 2.1585175 123.6739417 + 39 BEND 6 7 13 2.1432422 122.7987317 + 40 BEND 6 1 15 2.0593430 117.9916640 + 41 BEND 6 11 10 2.0271160 116.1451925 + 42 BEND 7 13 12 2.1522544 123.3150924 + 43 BEND 7 6 11 2.1965945 125.8555950 + 44 BEND 7 2 16 2.0688104 118.5341059 + 45 BEND 8 11 10 2.0975021 120.1780207 + 46 BEND 9 12 13 2.1350162 122.3274202 + 47 BEND 11 10 14 1.9589830 112.2414595 + 48 BEND 12 5 19 1.9036596 109.0716596 + 49 BEND 12 5 21 1.9205557 110.0397360 + 50 BEND 12 5 20 1.9153604 109.7420689 + 51 BEND 19 5 21 1.8813857 107.7954589 + 52 BEND 19 5 20 1.9227737 110.1668179 + 53 BEND 20 5 21 1.9197853 109.9955927 + 54 TORSION 1 6 7 13 3.0924844 177.1863018 + 55 TORSION 1 3 4 18 -3.1393795 -179.8731970 + 56 TORSION 1 6 7 2 0.0109136 0.6253012 + 57 TORSION 1 3 4 2 0.0045726 0.2619918 + 58 TORSION 1 6 11 10 -3.1095800 -178.1658114 + 59 TORSION 1 6 11 8 0.0212925 1.2199695 + 60 TORSION 2 7 6 11 -3.1275212 -179.1937627 + 61 TORSION 2 4 3 17 -3.1383964 -179.8168708 + 62 TORSION 2 7 13 12 -1.9148035 -109.7101571 + 63 TORSION 3 1 6 7 -0.0081664 -0.4678982 + 64 TORSION 3 4 2 16 -3.1400172 -179.9097304 + 65 TORSION 3 4 2 7 -0.0018451 -0.1057163 + 66 TORSION 3 1 6 11 3.1305786 179.3689402 + 67 TORSION 4 2 7 13 -3.0914135 -177.1249452 + 68 TORSION 4 3 1 15 3.1385535 179.8258692 + 69 TORSION 4 2 7 6 -0.0060663 -0.3475724 + 70 TORSION 4 3 1 6 0.0005368 0.0307561 + 71 TORSION 5 12 13 7 -3.0122597 -172.5897658 + 72 TORSION 6 11 10 14 -3.1239351 -178.9882991 + 73 TORSION 6 7 13 12 1.2842190 73.5803269 + 74 TORSION 6 7 2 16 3.1322035 179.4620408 + 75 TORSION 6 1 3 17 -3.1396857 -179.8907422 + 76 TORSION 7 6 11 10 0.0289145 1.6566791 + 77 TORSION 7 6 11 8 -3.1233983 -178.9575399 + 78 TORSION 7 2 4 18 -3.1410937 -179.9714103 + 79 TORSION 7 6 1 15 3.1369092 179.7316579 + 80 TORSION 7 13 12 9 0.1515083 8.6807839 + 81 TORSION 8 11 10 14 0.0279776 1.6029969 + 82 TORSION 9 12 5 19 -2.0871435 -119.5845119 + 83 TORSION 9 12 5 21 2.1355973 122.3607110 + 84 TORSION 9 12 5 20 0.0207351 1.1880334 + 85 TORSION 11 6 1 15 -0.0075312 -0.4315037 + 86 TORSION 11 6 7 13 -0.0459504 -2.6327620 + 87 TORSION 13 12 5 19 1.0779009 61.7591703 + 88 TORSION 13 12 5 21 -0.9825437 -56.2956068 + 89 TORSION 13 12 5 20 -3.0974059 -177.4682844 + 90 TORSION 13 7 2 16 0.0468563 2.6846679 + 91 TORSION 15 1 3 17 -0.0016690 -0.0956290 + 92 TORSION 16 2 4 18 0.0039196 0.2245757 + 93 TORSION 17 3 4 18 0.0008367 0.0479403 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7620772 * 1.3813525 * 2.3923041 * 5.8212846 + 2 CARB 2.7620772 * 0.0000000 2.4015576 * 1.3841336 * 4.5780310 + 3 CARB 1.3813525 * 2.4015576 * 0.0000000 1.3878435 * 6.4326902 + 4 CARB 2.3923041 * 1.3841336 * 1.3878435 * 0.0000000 5.9032649 + 5 CARB 5.8212846 4.5780310 6.4326902 5.9032649 0.0000000 + 6 CARB 1.3960264 * 2.4148363 * 2.4212381 * 2.7909708 * 4.4675181 + 7 CARB 2.3930314 * 1.3825368 * 2.7720869 * 2.3966444 * 3.6818630 + 8 OXYG 2.7727327 * 4.7909718 4.1540713 4.9897563 5.5253589 + 9 OXYG 4.4523205 3.6340172 5.0319689 4.6878708 2.4125939 * + 10 OXYG 3.6439322 4.2689882 4.8163364 5.0643633 3.4000026 + 11 CARB 2.4358493 * 3.8058079 3.7291214 4.2630636 4.4167622 + 12 CARB 4.5010620 3.3740364 5.0807663 4.6181879 1.4874430 * + 13 OXYG 3.6903020 2.3538654 * 4.1587255 3.6341878 2.3512426 * + 14 HYDR 4.3566644 5.2183755 5.6127513 5.9674973 3.8858920 + 15 HYDR 1.0705917 * 3.8325332 2.1362130 * 3.3688860 6.5439395 + 16 HYDR 3.8323704 1.0705358 * 3.3806482 2.1462677 * 4.4518071 + 17 HYDR 2.1301145 * 3.3749386 1.0715673 * 2.1406860 * 7.4999137 + 18 HYDR 3.3669744 2.1292363 * 2.1394334 * 1.0723572 * 6.6814694 + 19 HYDR 5.8690522 4.9666939 6.6285900 6.2437313 1.0813952 * + 20 HYDR 6.5462096 5.3971713 7.1906865 6.6916122 1.0778679 * + 21 HYDR 6.2686994 4.5912814 6.6958413 5.9703662 1.0818008 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3960264 * 2.3930314 * 2.7727327 * 4.4523205 3.6439322 + 2 CARB 2.4148363 * 1.3825368 * 4.7909718 3.6340172 4.2689882 + 3 CARB 2.4212381 * 2.7720869 * 4.1540713 5.0319689 4.8163364 + 4 CARB 2.7909708 * 2.3966444 * 4.9897563 4.6878708 5.0643633 + 5 CARB 4.4675181 3.6818630 5.5253589 2.4125939 * 3.4000026 + 6 CARB 0.0000000 1.3936646 * 2.3761784 * 3.3264741 2.3991148 * + 7 CARB 1.3936646 * 0.0000000 3.6584416 2.7857857 * 2.8883278 * + 8 OXYG 2.3761784 * 3.6584416 0.0000000 4.5202902 2.2249310 * + 9 OXYG 3.3264741 2.7857857 * 4.5202902 0.0000000 3.0778293 + 10 OXYG 2.3991148 * 2.8883278 * 2.2249310 * 3.0778293 0.0000000 + 11 CARB 1.4758332 * 2.5553712 * 1.2158477 * 3.5081207 1.3498247 * + 12 CARB 3.2117018 2.4283790 * 4.5561719 1.2051408 * 2.7443485 * + 13 OXYG 2.4435280 * 1.3894668 * 4.2262635 2.2569062 * 2.6727622 * + 14 HYDR 3.2332578 3.8394252 2.3285699 * 3.7178061 0.9547244 * + 15 HYDR 2.1208471 * 3.3555562 2.4038317 * 5.1355982 3.9139729 + 16 HYDR 3.3723599 2.1145794 * 5.7308106 3.8211640 4.9040833 + 17 HYDR 3.3886180 3.8436420 4.7782197 6.0177563 5.7470943 + 18 HYDR 3.8633015 3.3655302 6.0380084 5.5025007 6.1168145 + 19 HYDR 4.4771113 3.9070069 5.2018148 3.0862705 2.9846508 * + 20 HYDR 5.2108304 4.5129941 6.0649832 2.5767823 * 3.9755780 + 21 HYDR 4.9724368 3.9558104 6.3149197 3.1110423 4.2352123 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358493 * 4.5010620 3.6903020 4.3566644 1.0705917 * + 2 CARB 3.8058079 3.3740364 2.3538654 * 5.2183755 3.8325332 + 3 CARB 3.7291214 5.0807663 4.1587255 5.6127513 2.1362130 * + 4 CARB 4.2630636 4.6181879 3.6341878 5.9674973 3.3688860 + 5 CARB 4.4167622 1.4874430 * 2.3512426 * 3.8858920 6.5439395 + 6 CARB 1.4758332 * 3.2117018 2.4435280 * 3.2332578 2.1208471 * + 7 CARB 2.5553712 * 2.4283790 * 1.3894668 * 3.8394252 3.3555562 + 8 OXYG 1.2158477 * 4.5561719 4.2262635 2.3285699 * 2.4038317 * + 9 OXYG 3.5081207 1.2051408 * 2.2569062 * 3.7178061 5.1355982 + 10 OXYG 1.3498247 * 2.7443485 * 2.6727622 * 0.9547244 * 3.9139729 + 11 CARB 0.0000000 3.4053620 3.0114071 1.9259041 * 2.5738626 * + 12 CARB 3.4053620 0.0000000 1.3696396 * 3.4651326 5.2606223 + 13 OXYG 3.0114071 1.3696396 * 0.0000000 3.5706553 4.5559788 + 14 HYDR 1.9259041 * 3.4651326 3.5706553 0.0000000 4.4396907 + 15 HYDR 2.5738626 * 5.2606223 4.5559788 4.4396907 0.0000000 + 16 HYDR 4.6658141 3.4471721 2.5273176 * 5.8564658 4.9026850 + 17 HYDR 4.5659337 6.1339384 5.2301103 6.4855321 2.4636725 * + 18 HYDR 5.3351957 5.4456242 4.4819987 7.0288066 4.2615502 + 19 HYDR 4.1685716 2.1054851 * 2.6175817 * 3.3198963 6.4914448 + 20 HYDR 5.0398753 2.1112578 * 3.2745838 4.3056460 7.2160711 + 21 HYDR 5.1509896 2.1179182 * 2.5913610 * 4.7990666 7.0916714 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8323704 2.1301145 * 3.3669744 5.8690522 6.5462096 + 2 CARB 1.0705358 * 3.3749386 2.1292363 * 4.9666939 5.3971713 + 3 CARB 3.3806482 1.0715673 * 2.1394334 * 6.6285900 7.1906865 + 4 CARB 2.1462677 * 2.1406860 * 1.0723572 * 6.2437313 6.6916122 + 5 CARB 4.4518071 7.4999137 6.6814694 1.0813952 * 1.0778679 * + 6 CARB 3.3723599 3.3886180 3.8633015 4.4771113 5.2108304 + 7 CARB 2.1145794 * 3.8436420 3.3655302 3.9070069 4.5129941 + 8 OXYG 5.7308106 4.7782197 6.0380084 5.2018148 6.0649832 + 9 OXYG 3.8211640 6.0177563 5.5025007 3.0862705 2.5767823 * + 10 OXYG 4.9040833 5.7470943 6.1168145 2.9846508 * 3.9755780 + 11 CARB 4.6658141 4.5659337 5.3351957 4.1685716 5.0398753 + 12 CARB 3.4471721 6.1339384 5.4456242 2.1054851 * 2.1112578 * + 13 OXYG 2.5273176 * 5.2301103 4.4819987 2.6175817 * 3.2745838 + 14 HYDR 5.8564658 6.4855321 7.0288066 3.3198963 4.3056460 + 15 HYDR 4.9026850 2.4636725 * 4.2615502 6.4914448 7.2160711 + 16 HYDR 0.0000000 4.2732413 2.4724178 * 4.9716057 5.2586371 + 17 HYDR 4.2732413 0.0000000 2.4720038 * 7.6896581 8.2418585 + 18 HYDR 2.4724178 * 2.4720038 * 0.0000000 7.0946640 7.4577661 + 19 HYDR 4.9716057 7.6896581 7.0946640 0.0000000 1.7705670 * + 20 HYDR 5.2586371 8.2418585 7.4577661 1.7705670 * 0.0000000 + 21 HYDR 4.2311568 7.7616231 6.6256839 1.7477900 * 1.7690508 * + + 21 HYDR + + 1 CARB 6.2686994 + 2 CARB 4.5912814 + 3 CARB 6.6958413 + 4 CARB 5.9703662 + 5 CARB 1.0818008 * + 6 CARB 4.9724368 + 7 CARB 3.9558104 + 8 OXYG 6.3149197 + 9 OXYG 3.1110423 + 10 OXYG 4.2352123 + 11 CARB 5.1509896 + 12 CARB 2.1179182 * + 13 OXYG 2.5913610 * + 14 HYDR 4.7990666 + 15 HYDR 7.0916714 + 16 HYDR 4.2311568 + 17 HYDR 7.7616231 + 18 HYDR 6.6256839 + 19 HYDR 1.7477900 * + 20 HYDR 1.7690508 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 453.0 ( 7.6 MIN) + TOTAL WALL CLOCK TIME= 453.2 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 453.1 ( 7.6 MIN) + TOTAL WALL CLOCK TIME= 453.2 SECONDS, CPU UTILIZATION IS 99.96% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6757049497 -644.6757049497 0.000150540 0.000058623 0.000000000 0.000000000 26086859 590308 + 2 1 0 -644.6757054108 -0.0000004611 0.000058561 0.000027186 0.000000000 0.000000000 20982123 810822 + 3 2 0 -644.6757054773 -0.0000000665 0.000017809 0.000011341 0.000000000 0.000000000 19691104 841173 + 4 3 0 -644.6757054813 -0.0000000041 0.000014626 0.000005994 0.000000000 0.000000000 18050047 880251 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 6.8 SECONDS ( 1.7 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.6 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757054813 AFTER 4 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 6.88 TOTAL CPU TIME = 459.9 ( 7.7 MIN) + TOTAL WALL CLOCK TIME= 460.1 SECONDS, CPU UTILIZATION IS 99.97% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 460.1 ( 7.7 MIN) + TOTAL WALL CLOCK TIME= 460.3 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.40 TOTAL CPU TIME = 463.5 ( 7.7 MIN) + TOTAL WALL CLOCK TIME= 463.7 SECONDS, CPU UTILIZATION IS 99.97% + + NSERCH= 29 ENERGY= -644.6757055 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 -0.0000102 0.0000517 0.0001367 + 2 CARBON 6.0 0.0000046 -0.0000205 -0.0000537 + 3 CARBON 6.0 -0.0000109 0.0000276 0.0000043 + 4 CARBON 6.0 0.0000270 -0.0000274 -0.0000055 + 5 CARBON 6.0 0.0000193 -0.0000296 -0.0000258 + 6 CARBON 6.0 0.0000309 -0.0000306 -0.0000856 + 7 CARBON 6.0 -0.0000124 0.0000094 0.0000542 + 8 OXYGEN 8.0 0.0000087 0.0000088 0.0000290 + 9 OXYGEN 8.0 -0.0000068 -0.0000490 -0.0000060 + 10 OXYGEN 8.0 -0.0000033 0.0000274 0.0000473 + 11 CARBON 6.0 -0.0000159 -0.0000120 -0.0000133 + 12 CARBON 6.0 0.0000045 0.0001369 -0.0000173 + 13 OXYGEN 8.0 -0.0000013 -0.0000357 -0.0000008 + 14 HYDROGEN 1.0 0.0000038 -0.0000153 -0.0000406 + 15 HYDROGEN 1.0 -0.0000031 -0.0000260 -0.0000530 + 16 HYDROGEN 1.0 -0.0000056 0.0000100 0.0000332 + 17 HYDROGEN 1.0 0.0000024 -0.0000171 -0.0000228 + 18 HYDROGEN 1.0 -0.0000126 0.0000053 -0.0000083 + 19 HYDROGEN 1.0 -0.0000029 -0.0000043 0.0000077 + 20 HYDROGEN 1.0 0.0000005 -0.0000215 0.0000046 + 21 HYDROGEN 1.0 -0.0000167 0.0000121 0.0000158 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6936361 -0.0000299 + 2 SYM.CRD. 1.0266278 0.0000150 + 3 SYM.CRD. 0.1189746 0.0000166 + 4 SYM.CRD. -0.8682062 -0.0000304 + 5 SYM.CRD. 1.4705881 0.0000117 + 6 SYM.CRD. -2.7089384 0.0000102 + 7 SYM.CRD. 1.1289129 0.0000117 + 8 SYM.CRD. 0.1384458 -0.0000726 + 9 SYM.CRD. 1.5090167 0.0000044 + 10 SYM.CRD. 0.8288441 -0.0000182 + 11 SYM.CRD. 0.2573606 0.0000121 + 12 SYM.CRD. -0.4335653 0.0000475 + 13 SYM.CRD. -2.8490472 0.0000070 + 14 SYM.CRD. 0.2493164 -0.0000029 + 15 SYM.CRD. 1.3272055 -0.0000062 + 16 SYM.CRD. 1.6202524 -0.0000092 + 17 SYM.CRD. 0.2650958 0.0000145 + 18 SYM.CRD. -0.2728038 0.0000074 + 19 SYM.CRD. 0.3203849 -0.0000153 + 20 SYM.CRD. -1.3318120 0.0000198 + 21 SYM.CRD. -1.0587287 0.0000021 + 22 SYM.CRD. -0.0170407 -0.0000132 + 23 SYM.CRD. -1.8527143 0.0000114 + 24 SYM.CRD. 0.8011139 0.0000119 + 25 SYM.CRD. -0.1639496 0.0000105 + 26 SYM.CRD. -0.3405270 -0.0000081 + 27 SYM.CRD. 1.5631142 -0.0000094 + 28 SYM.CRD. 0.1817148 -0.0000090 + 29 SYM.CRD. -0.3847188 -0.0000019 + 30 SYM.CRD. -2.7597215 -0.0000190 + 31 SYM.CRD. 0.2069453 0.0000234 + 32 SYM.CRD. -0.4132640 0.0000117 + 33 SYM.CRD. 0.3434501 -0.0000025 + 34 SYM.CRD. 0.0215501 -0.0000067 + 35 SYM.CRD. -0.7235301 0.0000219 + 36 SYM.CRD. 0.4883786 0.0000182 + 37 SYM.CRD. -0.0428344 -0.0000004 + 38 SYM.CRD. 0.2858514 0.0000088 + 39 SYM.CRD. -0.5363429 -0.0000139 + 40 SYM.CRD. -0.0753820 -0.0000025 + 41 SYM.CRD. 0.0237470 0.0000028 + 42 SYM.CRD. -0.3075132 0.0000180 + 43 SYM.CRD. 0.2977107 0.0000196 + 44 SYM.CRD. 0.0498796 -0.0000068 + 45 SYM.CRD. 0.3224978 0.0000243 + 46 SYM.CRD. 0.1868445 -0.0000152 + 47 SYM.CRD. 0.0804099 0.0000018 + 48 SYM.CRD. 1.7701275 0.0000568 + 49 SYM.CRD. 0.2256637 0.0000052 + 50 SYM.CRD. -0.5377072 0.0000125 + 51 SYM.CRD. -1.0879165 0.0000349 + 52 SYM.CRD. 0.3524657 -0.0000077 + 53 SYM.CRD. 0.7040712 -0.0000173 + 54 SYM.CRD. -0.1962602 0.0000431 + 55 SYM.CRD. 0.3907620 0.0000097 + 56 SYM.CRD. 0.5333610 -0.0000199 + 57 SYM.CRD. 0.0817536 0.0000420 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0001369 RMS GRADIENT = 0.0000352 + + NSERCH: 29 E= -644.6757054813 GRAD. MAX= 0.0001369 R.M.S.= 0.0000352 + + HESSIAN UPDATED USING THE BFGS FORMULA + ACTUAL ENERGY CHANGE WAS -0.0000003167 + PREDICTED ENERGY CHANGE WAS -0.0000002402 RATIO= 1.318 + MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP + NR STEP HAS LENGTH = 0.001681 + RADIUS OF STEP TAKEN= 0.00168 CURRENT TRUST RADIUS= 0.05000 + TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS + THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000038 + THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 + + BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... + + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0823683289 -0.1996482653 0.2986601830 + CARBON 6.0 0.7889845387 2.0625504870 -0.6172416069 + CARBON 6.0 2.8162723980 0.9309280517 -0.0032148320 + CARBON 6.0 2.1647406005 2.0657267939 -0.4658827739 + CARBON 6.0 -3.6154266221 0.9202915793 -0.1135776836 + CARBON 6.0 0.6947107853 -0.2260359452 0.1476335690 + CARBON 6.0 0.0612155200 0.9279289397 -0.3096860816 + OXYGEN 8.0 0.6216082723 -2.4771680298 0.9048601967 + OXYGEN 8.0 -1.9444295882 1.1771857674 1.6075906461 + OXYGEN 8.0 -1.3062574978 -1.5397408144 0.3092166616 + CARBON 6.0 0.0306510310 -1.4985233118 0.4909696014 + CARBON 6.0 -2.2432015307 1.0361310544 0.4486186678 + OXYGEN 8.0 -1.3059882215 0.9914818665 -0.5491617872 + HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 + HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 + HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 + HYDROGEN 1.0 3.8808280467 0.9276711253 0.1191337648 + HYDROGEN 1.0 2.7227093393 2.9494949027 -0.7058328786 + HYDROGEN 1.0 -3.7136243850 -0.0342819968 -0.6121474217 + HYDROGEN 1.0 -4.3416294530 1.0022086637 0.6787032895 + HYDROGEN 1.0 -3.7813016476 1.6959913650 -0.8491504267 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231168 1.0705874 + 2 STRETCH 1 6 2.6382489 1.3961013 + 3 STRETCH 1 3 2.6102490 1.3812844 + 4 STRETCH 2 7 2.6127498 1.3826078 + 5 STRETCH 2 4 2.6154957 1.3840608 + 6 STRETCH 2 16 2.0230211 1.0705367 + 7 STRETCH 3 4 2.6227896 1.3879206 + 8 STRETCH 3 17 2.0249704 1.0715683 + 9 STRETCH 4 18 2.0264624 1.0723578 + 10 STRETCH 5 20 2.0368670 1.0778637 + 11 STRETCH 5 12 2.8108588 1.4874425 + 12 STRETCH 5 21 2.0443062 1.0818003 + 13 STRETCH 5 19 2.0435491 1.0813997 + 14 STRETCH 6 11 2.7889174 1.4758317 + 15 STRETCH 6 7 2.6335028 1.3935898 + 16 STRETCH 7 13 2.6257222 1.3894724 + 17 STRETCH 8 11 2.2976157 1.2158459 + 18 STRETCH 9 12 2.2773959 1.2051461 + 19 STRETCH 10 14 1.8041406 0.9547102 + 20 STRETCH 10 11 2.5508203 1.3498361 + 21 STRETCH 12 13 2.5882543 1.3696453 + 22 BEND 1 3 17 2.0948596 120.0266121 + 23 BEND 1 3 4 2.0859388 119.5154890 + 24 BEND 1 6 11 2.0245755 115.9996329 + 25 BEND 1 6 7 2.0619881 118.1432174 + 26 BEND 2 7 13 2.0286952 116.2356742 + 27 BEND 2 4 3 2.0957722 120.0789006 + 28 BEND 2 7 6 2.1097651 120.8806381 + 29 BEND 2 4 18 2.0881925 119.6446189 + 30 BEND 3 1 6 2.1175714 121.3279015 + 31 BEND 3 1 15 2.1063617 120.6856369 + 32 BEND 3 4 18 2.0992182 120.2763445 + 33 BEND 4 3 17 2.1023863 120.4578614 + 34 BEND 4 2 16 2.1192104 121.4218100 + 35 BEND 4 2 7 2.0952876 120.0511362 + 36 BEND 5 12 13 1.9319870 110.6947011 + 37 BEND 5 12 9 2.2159305 126.9634674 + 38 BEND 6 11 8 2.1585582 123.6762744 + 39 BEND 6 7 13 2.1432844 122.8011515 + 40 BEND 6 1 15 2.0592485 117.9862466 + 41 BEND 6 11 10 2.0271196 116.1453971 + 42 BEND 7 13 12 2.1522539 123.3150659 + 43 BEND 7 6 11 2.1966177 125.8569206 + 44 BEND 7 2 16 2.0686824 118.5267680 + 45 BEND 8 11 10 2.0974569 120.1754294 + 46 BEND 9 12 13 2.1350183 122.3275357 + 47 BEND 11 10 14 1.9589641 112.2403742 + 48 BEND 12 5 19 1.9036834 109.0730248 + 49 BEND 12 5 21 1.9204889 110.0359075 + 50 BEND 12 5 20 1.9153919 109.7438716 + 51 BEND 19 5 21 1.8813028 107.7907098 + 52 BEND 19 5 20 1.9228150 110.1691858 + 53 BEND 20 5 21 1.9198361 109.9985068 + 54 TORSION 1 6 7 13 3.0924364 177.1835559 + 55 TORSION 1 3 4 18 -3.1393914 -179.8738762 + 56 TORSION 1 6 7 2 0.0106944 0.6127426 + 57 TORSION 1 3 4 2 0.0045501 0.2606987 + 58 TORSION 1 6 11 10 -3.1092859 -178.1489592 + 59 TORSION 1 6 11 8 0.0214850 1.2309982 + 60 TORSION 2 7 6 11 -3.1277268 -179.2055479 + 61 TORSION 2 4 3 17 -3.1382723 -179.8097566 + 62 TORSION 2 7 13 12 -1.9146322 -109.7003416 + 63 TORSION 3 1 6 7 -0.0078562 -0.4501258 + 64 TORSION 3 4 2 16 -3.1398821 -179.9019952 + 65 TORSION 3 4 2 7 -0.0017342 -0.0993636 + 66 TORSION 3 1 6 11 3.1308767 179.3860193 + 67 TORSION 4 2 7 13 -3.0915644 -177.1335947 + 68 TORSION 4 3 1 15 3.1389334 179.8476336 + 69 TORSION 4 2 7 6 -0.0060532 -0.3468235 + 70 TORSION 4 3 1 6 0.0003446 0.0197419 + 71 TORSION 5 12 13 7 -3.0124993 -172.6034962 + 72 TORSION 6 11 10 14 -3.1236550 -178.9722464 + 73 TORSION 6 7 13 12 1.2842230 73.5805567 + 74 TORSION 6 7 2 16 3.1321937 179.4614785 + 75 TORSION 6 1 3 17 -3.1400238 -179.9101113 + 76 TORSION 7 6 11 10 0.0291954 1.6727734 + 77 TORSION 7 6 11 8 -3.1232190 -178.9472692 + 78 TORSION 7 2 4 18 -3.1409930 -179.9656412 + 79 TORSION 7 6 1 15 3.1366618 179.7174843 + 80 TORSION 7 13 12 9 0.1515517 8.6832736 + 81 TORSION 8 11 10 14 0.0283550 1.6246239 + 82 TORSION 9 12 5 19 -2.0869759 -119.5749083 + 83 TORSION 9 12 5 21 2.1358905 122.3775136 + 84 TORSION 9 12 5 20 0.0209877 1.2025073 + 85 TORSION 11 6 1 15 -0.0077906 -0.4463706 + 86 TORSION 11 6 7 13 -0.0459848 -2.6347346 + 87 TORSION 13 12 5 19 1.0783680 61.7859323 + 88 TORSION 13 12 5 21 -0.9819510 -56.2616458 + 89 TORSION 13 12 5 20 -3.0968538 -177.4366521 + 90 TORSION 13 7 2 16 0.0466824 2.6747073 + 91 TORSION 15 1 3 17 -0.0014350 -0.0822196 + 92 TORSION 16 2 4 18 0.0040444 0.2317272 + 93 TORSION 17 3 4 18 0.0009716 0.0556685 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 CARB 2 CARB 3 CARB 4 CARB 5 CARB + + 1 CARB 0.0000000 2.7621117 * 1.3812844 * 2.3923284 * 5.8214322 + 2 CARB 2.7621117 * 0.0000000 2.4015608 * 1.3840608 * 4.5779111 + 3 CARB 1.3812844 * 2.4015608 * 0.0000000 1.3879206 * 6.4326546 + 4 CARB 2.3923284 * 1.3840608 * 1.3879206 * 0.0000000 5.9030902 + 5 CARB 5.8214322 4.5779111 6.4326546 5.9030902 0.0000000 + 6 CARB 1.3961013 * 2.4148601 * 2.4212279 * 2.7909795 * 4.4676149 + 7 CARB 2.3930262 * 1.3826078 * 2.7720520 * 2.3966224 * 3.6818765 + 8 OXYG 2.7727955 * 4.7910179 4.1540667 4.9897983 5.5256142 + 9 OXYG 4.4524232 3.6339100 5.0318605 4.6876515 2.4126015 * + 10 OXYG 3.6440012 4.2690592 4.8163338 5.0643858 3.4004083 + 11 CARB 2.4358988 * 3.8058440 3.7290935 4.2630721 4.4170154 + 12 CARB 4.5011324 3.3739809 5.0806985 4.6180444 1.4874425 * + 13 OXYG 3.6903324 2.3538763 * 4.1586966 3.6341293 2.3512353 * + 14 HYDR 4.3567036 5.2184231 5.6127186 5.9674971 3.8863178 + 15 HYDR 1.0705874 * 3.8325620 2.1362194 * 3.3689575 6.5440458 + 16 HYDR 3.8324026 1.0705367 * 3.3807209 2.1462952 * 4.4514262 + 17 HYDR 2.1301493 * 3.3748624 1.0715683 * 2.1406474 * 7.4998695 + 18 HYDR 3.3669193 2.1292746 * 2.1394014 * 1.0723578 * 6.6813472 + 19 HYDR 5.8694504 4.9669125 6.6288748 6.2439255 1.0813997 * + 20 HYDR 6.5464983 5.3969434 7.1906642 6.6913376 1.0778637 * + 21 HYDR 6.2684563 4.5908238 6.6954397 5.9698423 1.0818003 * + + 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG + + 1 CARB 1.3961013 * 2.3930262 * 2.7727955 * 4.4524232 3.6440012 + 2 CARB 2.4148601 * 1.3826078 * 4.7910179 3.6339100 4.2690592 + 3 CARB 2.4212279 * 2.7720520 * 4.1540667 5.0318605 4.8163338 + 4 CARB 2.7909795 * 2.3966224 * 4.9897983 4.6876515 5.0643858 + 5 CARB 4.4676149 3.6818765 5.5256142 2.4126015 * 3.4004083 + 6 CARB 0.0000000 1.3935898 * 2.3762011 * 3.3264948 2.3991256 * + 7 CARB 1.3935898 * 0.0000000 3.6583942 2.7858017 * 2.8883243 * + 8 OXYG 2.3762011 * 3.6583942 0.0000000 4.5202524 2.2249107 * + 9 OXYG 3.3264948 2.7858017 * 4.5202524 0.0000000 3.0781047 + 10 OXYG 2.3991256 * 2.8883243 * 2.2249107 * 3.0781047 0.0000000 + 11 CARB 1.4758317 * 2.5553188 * 1.2158459 * 3.5081626 1.3498361 * + 12 CARB 3.2116952 2.4283887 * 4.5561565 1.2051461 * 2.7445242 * + 13 OXYG 2.4434954 * 1.3894724 * 4.2262679 2.2569170 * 2.6728079 * + 14 HYDR 3.2332443 3.8393965 2.3285175 * 3.7178857 0.9547102 * + 15 HYDR 2.1208518 * 3.3554981 2.4038132 * 5.1355483 3.9139430 + 16 HYDR 3.3723124 2.1145649 * 5.7307778 3.8209230 4.9040264 + 17 HYDR 3.3886864 3.8436085 4.7783689 6.0175899 5.7471828 + 18 HYDR 3.8633120 3.3655922 6.0380153 5.5022899 6.1168731 + 19 HYDR 4.4774385 3.9072687 5.2022348 3.0862504 2.9850852 * + 20 HYDR 5.2110789 4.5130339 6.0655534 2.5768228 * 3.9763690 + 21 HYDR 4.9721680 3.9554873 6.3148577 3.1110826 4.2352828 + + 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR + + 1 CARB 2.4358988 * 4.5011324 3.6903324 4.3567036 1.0705874 * + 2 CARB 3.8058440 3.3739809 2.3538763 * 5.2184231 3.8325620 + 3 CARB 3.7290935 5.0806985 4.1586966 5.6127186 2.1362194 * + 4 CARB 4.2630721 4.6180444 3.6341293 5.9674971 3.3689575 + 5 CARB 4.4170154 1.4874425 * 2.3512353 * 3.8863178 6.5440458 + 6 CARB 1.4758317 * 3.2116952 2.4434954 * 3.2332443 2.1208518 * + 7 CARB 2.5553188 * 2.4283887 * 1.3894724 * 3.8393965 3.3554981 + 8 OXYG 1.2158459 * 4.5561565 4.2262679 2.3285175 * 2.4038132 * + 9 OXYG 3.5081626 1.2051461 * 2.2569170 * 3.7178857 5.1355483 + 10 OXYG 1.3498361 * 2.7445242 * 2.6728079 * 0.9547102 * 3.9139430 + 11 CARB 0.0000000 3.4053886 3.0114122 1.9258917 * 2.5738208 * + 12 CARB 3.4053886 0.0000000 1.3696453 * 3.4652037 5.2605852 + 13 OXYG 3.0114122 1.3696453 * 0.0000000 3.5706937 4.5559541 + 14 HYDR 1.9258917 * 3.4652037 3.5706937 0.0000000 4.4396279 + 15 HYDR 2.5738208 * 5.2605852 4.5559541 4.4396279 0.0000000 + 16 HYDR 4.6657563 3.4469542 2.5271744 * 5.8563883 4.9027100 + 17 HYDR 4.5660206 6.1338456 5.2300816 6.4856064 2.4638600 * + 18 HYDR 5.3352020 5.4455478 4.4820492 7.0288345 4.2615324 + 19 HYDR 4.1689889 2.1055052 * 2.6177988 * 3.3203575 6.4918020 + 20 HYDR 5.0404108 2.1112767 * 3.2745817 4.3065023 7.2163535 + 21 HYDR 5.1509056 2.1178697 * 2.5910429 * 4.7992327 7.0914106 + + 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR + + 1 CARB 3.8324026 2.1301493 * 3.3669193 5.8694504 6.5464983 + 2 CARB 1.0705367 * 3.3748624 2.1292746 * 4.9669125 5.3969434 + 3 CARB 3.3807209 1.0715683 * 2.1394014 * 6.6288748 7.1906642 + 4 CARB 2.1462952 * 2.1406474 * 1.0723578 * 6.2439255 6.6913376 + 5 CARB 4.4514262 7.4998695 6.6813472 1.0813997 * 1.0778637 * + 6 CARB 3.3723124 3.3886864 3.8633120 4.4774385 5.2110789 + 7 CARB 2.1145649 * 3.8436085 3.3655922 3.9072687 4.5130339 + 8 OXYG 5.7307778 4.7783689 6.0380153 5.2022348 6.0655534 + 9 OXYG 3.8209230 6.0175899 5.5022899 3.0862504 2.5768228 * + 10 OXYG 4.9040264 5.7471828 6.1168731 2.9850852 * 3.9763690 + 11 CARB 4.6657563 4.5660206 5.3352020 4.1689889 5.0404108 + 12 CARB 3.4469542 6.1338456 5.4455478 2.1055052 * 2.1112767 * + 13 OXYG 2.5271744 * 5.2300816 4.4820492 2.6177988 * 3.2745817 + 14 HYDR 5.8563883 6.4856064 7.0288345 3.3203575 4.3065023 + 15 HYDR 4.9027100 2.4638600 * 4.2615324 6.4918020 7.2163535 + 16 HYDR 0.0000000 4.2732317 2.4726486 * 4.9715668 5.2580595 + 17 HYDR 4.2732317 0.0000000 2.4717565 * 7.6899827 8.2418130 + 18 HYDR 2.4726486 * 2.4717565 * 0.0000000 7.0949343 7.4574625 + 19 HYDR 4.9715668 7.6899827 7.0949343 0.0000000 1.7705928 * + 20 HYDR 5.2580595 8.2418130 7.4574625 1.7705928 * 0.0000000 + 21 HYDR 4.2304694 7.7611933 6.6252524 1.7477404 * 1.7690785 * + + 21 HYDR + + 1 CARB 6.2684563 + 2 CARB 4.5908238 + 3 CARB 6.6954397 + 4 CARB 5.9698423 + 5 CARB 1.0818003 * + 6 CARB 4.9721680 + 7 CARB 3.9554873 + 8 OXYG 6.3148577 + 9 OXYG 3.1110826 + 10 OXYG 4.2352828 + 11 CARB 5.1509056 + 12 CARB 2.1178697 * + 13 OXYG 2.5910429 * + 14 HYDR 4.7992327 + 15 HYDR 7.0914106 + 16 HYDR 4.2304694 + 17 HYDR 7.7611933 + 18 HYDR 6.6252524 + 19 HYDR 1.7477404 * + 20 HYDR 1.7690785 * + 21 HYDR 0.0000000 + + * ... LESS THAN 3.000 + + ...... END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 463.6 ( 7.7 MIN) + TOTAL WALL CLOCK TIME= 463.7 SECONDS, CPU UTILIZATION IS 99.97% + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.03 TOTAL CPU TIME = 463.6 ( 7.7 MIN) + TOTAL WALL CLOCK TIME= 463.8 SECONDS, CPU UTILIZATION IS 99.97% + + -------------------------- + RHF SCF CALCULATION + -------------------------- + DENSITY MATRIX CONV= 2.00E-05 + + DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 + + NONZERO BLOCKS + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED + ---------------START SECOND ORDER SCF--------------- + 1 0 0 -644.6757054260 -644.6757054260 0.000106202 0.000048815 0.000000000 0.000000000 26086581 590305 + 2 1 0 -644.6757055967 -0.0000001707 0.000047130 0.000014542 0.000000000 0.000000000 20258198 827484 + 3 2 0 -644.6757056199 -0.0000000232 0.000011811 0.000006110 0.000000000 0.000000000 18974126 857230 + 4 3 0 -644.6757056212 -0.0000000013 0.000006621 0.000003435 0.000000000 0.000000000 17385937 894314 + + ----------------- + DENSITY CONVERGED + ----------------- + TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 1.6 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.4, LAST ITERATION= 1.3 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + + FINAL RHF ENERGY IS -644.6757056212 AFTER 4 ITERATIONS + ...... END OF RHF CALCULATION ...... + STEP CPU TIME = 6.59 TOTAL CPU TIME = 470.2 ( 7.8 MIN) + TOTAL WALL CLOCK TIME= 470.3 SECONDS, CPU UTILIZATION IS 99.97% + ..... END OF 1-ELECTRON GRADIENT ...... + STEP CPU TIME = 0.19 TOTAL CPU TIME = 470.4 ( 7.8 MIN) + TOTAL WALL CLOCK TIME= 470.5 SECONDS, CPU UTILIZATION IS 99.96% + ...... END OF 2-ELECTRON GRADIENT ...... + STEP CPU TIME = 3.40 TOTAL CPU TIME = 473.8 ( 7.9 MIN) + TOTAL WALL CLOCK TIME= 473.9 SECONDS, CPU UTILIZATION IS 99.97% + + NSERCH= 30 ENERGY= -644.6757056 + + ----------------------- + GRADIENT (HARTREE/BOHR) + ----------------------- + ATOM ZNUC DE/DX DE/DY DE/DZ + -------------------------------------------------------------- + 1 CARBON 6.0 0.0000522 0.0000595 0.0000739 + 2 CARBON 6.0 0.0000591 0.0000152 -0.0000499 + 3 CARBON 6.0 -0.0000131 -0.0000379 0.0000285 + 4 CARBON 6.0 -0.0000322 0.0000107 -0.0000150 + 5 CARBON 6.0 0.0000107 -0.0000201 -0.0000122 + 6 CARBON 6.0 -0.0000225 0.0000019 -0.0000749 + 7 CARBON 6.0 -0.0000028 -0.0000483 0.0000588 + 8 OXYGEN 8.0 -0.0000022 0.0000022 0.0000211 + 9 OXYGEN 8.0 -0.0000064 -0.0000302 0.0000008 + 10 OXYGEN 8.0 -0.0000104 -0.0000009 0.0000360 + 11 CARBON 6.0 -0.0000012 -0.0000001 0.0000063 + 12 CARBON 6.0 0.0000036 0.0000966 -0.0000183 + 13 OXYGEN 8.0 -0.0000035 -0.0000198 -0.0000044 + 14 HYDROGEN 1.0 0.0000095 0.0000005 -0.0000370 + 15 HYDROGEN 1.0 -0.0000174 -0.0000211 -0.0000330 + 16 HYDROGEN 1.0 -0.0000183 0.0000018 0.0000289 + 17 HYDROGEN 1.0 0.0000029 0.0000039 -0.0000217 + 18 HYDROGEN 1.0 0.0000041 -0.0000030 -0.0000036 + 19 HYDROGEN 1.0 -0.0000013 -0.0000008 0.0000009 + 20 HYDROGEN 1.0 0.0000016 -0.0000184 0.0000042 + 21 HYDROGEN 1.0 -0.0000123 0.0000082 0.0000106 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE GRADIENT + NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) + ---------------------------------------------------------------- + 1 SYM.CRD. 0.6937163 -0.0000117 + 2 SYM.CRD. 1.0265729 0.0000081 + 3 SYM.CRD. 0.1189124 0.0000099 + 4 SYM.CRD. -0.8681008 -0.0000198 + 5 SYM.CRD. 1.4706042 0.0000099 + 6 SYM.CRD. -2.7089677 0.0000026 + 7 SYM.CRD. 1.1288029 0.0000178 + 8 SYM.CRD. 0.1387674 -0.0000512 + 9 SYM.CRD. 1.5090062 -0.0000071 + 10 SYM.CRD. 0.8288648 -0.0000156 + 11 SYM.CRD. 0.2573340 0.0000081 + 12 SYM.CRD. -0.4336319 0.0000388 + 13 SYM.CRD. -2.8490613 0.0000044 + 14 SYM.CRD. 0.2493129 -0.0000005 + 15 SYM.CRD. 1.3271572 -0.0000143 + 16 SYM.CRD. 1.6203886 0.0000077 + 17 SYM.CRD. 0.2652427 0.0000122 + 18 SYM.CRD. -0.2730266 -0.0000049 + 19 SYM.CRD. 0.3204987 -0.0000141 + 20 SYM.CRD. -1.3319656 0.0000118 + 21 SYM.CRD. -1.0586696 0.0000057 + 22 SYM.CRD. -0.0169485 -0.0000116 + 23 SYM.CRD. -1.8527909 0.0000077 + 24 SYM.CRD. 0.8009827 0.0000102 + 25 SYM.CRD. -0.1639908 0.0000050 + 26 SYM.CRD. -0.3405175 -0.0000063 + 27 SYM.CRD. 1.5630686 -0.0000052 + 28 SYM.CRD. 0.1819606 -0.0000105 + 29 SYM.CRD. -0.3846429 -0.0000084 + 30 SYM.CRD. -2.7596100 -0.0000228 + 31 SYM.CRD. 0.2067149 0.0000181 + 32 SYM.CRD. -0.4131934 0.0000094 + 33 SYM.CRD. 0.3435182 -0.0000062 + 34 SYM.CRD. 0.0216097 -0.0000046 + 35 SYM.CRD. -0.7234462 0.0000117 + 36 SYM.CRD. 0.4884037 -0.0000054 + 37 SYM.CRD. -0.0428270 0.0000021 + 38 SYM.CRD. 0.2858476 0.0000129 + 39 SYM.CRD. -0.5362244 -0.0000075 + 40 SYM.CRD. -0.0753227 -0.0000013 + 41 SYM.CRD. 0.0238625 0.0000399 + 42 SYM.CRD. -0.3075834 0.0000151 + 43 SYM.CRD. 0.2978176 0.0000634 + 44 SYM.CRD. 0.0499529 0.0000178 + 45 SYM.CRD. 0.3223477 -0.0000174 + 46 SYM.CRD. 0.1868964 0.0000069 + 47 SYM.CRD. 0.0803975 -0.0000009 + 48 SYM.CRD. 1.7697961 0.0000276 + 49 SYM.CRD. 0.2256097 0.0000178 + 50 SYM.CRD. -0.5378054 0.0000030 + 51 SYM.CRD. -1.0881553 0.0000197 + 52 SYM.CRD. 0.3524590 -0.0000107 + 53 SYM.CRD. 0.7041735 -0.0000060 + 54 SYM.CRD. -0.1962986 0.0000256 + 55 SYM.CRD. 0.3906288 0.0000003 + 56 SYM.CRD. 0.5334093 -0.0000138 + 57 SYM.CRD. 0.0815660 0.0000291 + + NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, + SO THE FOLLOWING GRADIENTS ARE CARTESIAN. + + MAXIMUM GRADIENT = 0.0000966 RMS GRADIENT = 0.0000290 + + NSERCH: 30 E= -644.6757056212 GRAD. MAX= 0.0000966 R.M.S.= 0.0000290 + + + ***** EQUILIBRIUM GEOMETRY LOCATED ***** + COORDINATES OF ALL ATOMS ARE (ANGS) + ATOM CHARGE X Y Z + ------------------------------------------------------------ + CARBON 6.0 2.0823683289 -0.1996482653 0.2986601830 + CARBON 6.0 0.7889845387 2.0625504870 -0.6172416069 + CARBON 6.0 2.8162723980 0.9309280517 -0.0032148320 + CARBON 6.0 2.1647406005 2.0657267939 -0.4658827739 + CARBON 6.0 -3.6154266221 0.9202915793 -0.1135776836 + CARBON 6.0 0.6947107853 -0.2260359452 0.1476335690 + CARBON 6.0 0.0612155200 0.9279289397 -0.3096860816 + OXYGEN 8.0 0.6216082723 -2.4771680298 0.9048601967 + OXYGEN 8.0 -1.9444295882 1.1771857674 1.6075906461 + OXYGEN 8.0 -1.3062574978 -1.5397408144 0.3092166616 + CARBON 6.0 0.0306510310 -1.4985233118 0.4909696014 + CARBON 6.0 -2.2432015307 1.0361310544 0.4486186678 + OXYGEN 8.0 -1.3059882215 0.9914818665 -0.5491617872 + HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 + HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 + HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 + HYDROGEN 1.0 3.8808280467 0.9276711253 0.1191337648 + HYDROGEN 1.0 2.7227093393 2.9494949027 -0.7058328786 + HYDROGEN 1.0 -3.7136243850 -0.0342819968 -0.6121474217 + HYDROGEN 1.0 -4.3416294530 1.0022086637 0.6787032895 + HYDROGEN 1.0 -3.7813016476 1.6959913650 -0.8491504267 + + + -------------------- + INTERNAL COORDINATES + -------------------- + + - - ATOMS - - COORDINATE COORDINATE + NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) + ---------------------------------------------------------------- + 1 STRETCH 1 15 2.0231168 1.0705874 + 2 STRETCH 1 6 2.6382489 1.3961013 + 3 STRETCH 1 3 2.6102490 1.3812844 + 4 STRETCH 2 7 2.6127498 1.3826078 + 5 STRETCH 2 4 2.6154957 1.3840608 + 6 STRETCH 2 16 2.0230211 1.0705367 + 7 STRETCH 3 4 2.6227896 1.3879206 + 8 STRETCH 3 17 2.0249704 1.0715683 + 9 STRETCH 4 18 2.0264624 1.0723578 + 10 STRETCH 5 20 2.0368670 1.0778637 + 11 STRETCH 5 12 2.8108588 1.4874425 + 12 STRETCH 5 21 2.0443062 1.0818003 + 13 STRETCH 5 19 2.0435491 1.0813997 + 14 STRETCH 6 11 2.7889174 1.4758317 + 15 STRETCH 6 7 2.6335028 1.3935898 + 16 STRETCH 7 13 2.6257222 1.3894724 + 17 STRETCH 8 11 2.2976157 1.2158459 + 18 STRETCH 9 12 2.2773959 1.2051461 + 19 STRETCH 10 14 1.8041406 0.9547102 + 20 STRETCH 10 11 2.5508203 1.3498361 + 21 STRETCH 12 13 2.5882543 1.3696453 + 22 BEND 1 3 17 2.0948596 120.0266121 + 23 BEND 1 3 4 2.0859388 119.5154890 + 24 BEND 1 6 11 2.0245755 115.9996329 + 25 BEND 1 6 7 2.0619881 118.1432174 + 26 BEND 2 7 13 2.0286952 116.2356742 + 27 BEND 2 4 3 2.0957722 120.0789006 + 28 BEND 2 7 6 2.1097651 120.8806381 + 29 BEND 2 4 18 2.0881925 119.6446189 + 30 BEND 3 1 6 2.1175714 121.3279015 + 31 BEND 3 1 15 2.1063617 120.6856369 + 32 BEND 3 4 18 2.0992182 120.2763445 + 33 BEND 4 3 17 2.1023863 120.4578614 + 34 BEND 4 2 16 2.1192104 121.4218100 + 35 BEND 4 2 7 2.0952876 120.0511362 + 36 BEND 5 12 13 1.9319870 110.6947011 + 37 BEND 5 12 9 2.2159305 126.9634674 + 38 BEND 6 11 8 2.1585582 123.6762744 + 39 BEND 6 7 13 2.1432844 122.8011515 + 40 BEND 6 1 15 2.0592485 117.9862466 + 41 BEND 6 11 10 2.0271196 116.1453971 + 42 BEND 7 13 12 2.1522539 123.3150659 + 43 BEND 7 6 11 2.1966177 125.8569206 + 44 BEND 7 2 16 2.0686824 118.5267680 + 45 BEND 8 11 10 2.0974569 120.1754294 + 46 BEND 9 12 13 2.1350183 122.3275357 + 47 BEND 11 10 14 1.9589641 112.2403742 + 48 BEND 12 5 19 1.9036834 109.0730248 + 49 BEND 12 5 21 1.9204889 110.0359075 + 50 BEND 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0.77968 + 91 C 11 S 1.99760 1.98563 + 92 C 11 S 0.75972 0.55894 + 93 C 11 X 0.65500 0.60050 + 94 C 11 Y 0.76556 0.69855 + 95 C 11 Z 0.48039 0.42986 + 96 C 11 S 0.12377 0.33970 + 97 C 11 X 0.01706 0.31243 + 98 C 11 Y 0.15205 0.34775 + 99 C 11 Z 0.24169 0.34328 + 100 C 12 S 1.99767 1.98584 + 101 C 12 S 0.75782 0.56546 + 102 C 12 X 0.71204 0.65573 + 103 C 12 Y 0.43861 0.39300 + 104 C 12 Z 0.72421 0.66569 + 105 C 12 S 0.21942 0.35095 + 106 C 12 X 0.15187 0.34066 + 107 C 12 Y 0.24961 0.33125 + 108 C 12 Z -0.03265 0.32447 + 109 O 13 S 1.99795 1.99369 + 110 O 13 S 0.87202 0.85455 + 111 O 13 X 0.80933 0.77236 + 112 O 13 Y 1.11423 1.09085 + 113 O 13 Z 0.99658 0.97059 + 114 O 13 S 1.09001 0.66041 + 115 O 13 X 0.50968 0.53818 + 116 O 13 Y 0.74153 0.74696 + 117 O 13 Z 0.65654 0.69301 + 118 H 14 S 0.48330 0.45859 + 119 H 14 S 0.06888 0.21155 + 120 H 15 S 0.53273 0.51034 + 121 H 15 S 0.19552 0.33402 + 122 H 16 S 0.53565 0.51168 + 123 H 16 S 0.23278 0.34630 + 124 H 17 S 0.53957 0.51736 + 125 H 17 S 0.24185 0.35041 + 126 H 18 S 0.54097 0.51821 + 127 H 18 S 0.23769 0.34815 + 128 H 19 S 0.52626 0.50200 + 129 H 19 S 0.25864 0.34745 + 130 H 20 S 0.53276 0.50974 + 131 H 20 S 0.26408 0.35153 + 132 H 21 S 0.52840 0.50406 + 133 H 21 S 0.26837 0.35112 + + ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- + (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) + + 1 2 3 4 5 + + 1 5.0137140 + 2 -0.0433353 5.0353020 + 3 0.4816108 -0.0588084 5.0194363 + 4 -0.0482310 0.4902875 0.5050628 4.9673749 + 5 0.0000044 -0.0000340 -0.0000002 0.0000055 5.3295457 + 6 0.4523992 -0.0416848 -0.0494166 -0.0320023 -0.0002312 + 7 -0.0185626 0.5265087 -0.0323344 -0.0496878 0.0005882 + 8 0.0072446 -0.0000101 0.0009651 -0.0000288 -0.0000002 + 9 -0.0000887 0.0001215 -0.0000025 0.0000295 -0.0910884 + 10 0.0013314 0.0003705 -0.0000410 -0.0000167 -0.0014177 + 11 -0.0401931 0.0044054 0.0074800 -0.0008913 -0.0001074 + 12 0.0000705 -0.0034064 0.0000074 0.0000433 0.2754407 + 13 0.0033060 -0.0571981 -0.0000998 0.0037766 -0.1166906 + 14 -0.0000572 -0.0000043 0.0000000 0.0000005 0.0000015 + 15 0.3692273 0.0004572 -0.0193336 0.0019502 -0.0000001 + 16 -0.0000167 0.3741058 0.0022184 -0.0189459 -0.0001006 + 17 -0.0205782 0.0022902 0.3746810 -0.0229712 0.0000000 + 18 0.0026437 -0.0185187 -0.0221241 0.3696138 -0.0000001 + 19 0.0000002 -0.0000111 -0.0000000 -0.0000001 0.3729550 + 20 -0.0000001 0.0000019 0.0000000 -0.0000000 0.3799505 + 21 -0.0000003 0.0000374 0.0000000 0.0000001 0.3700242 + + 6 7 8 9 10 + + 6 5.5881874 + 7 0.4265377 4.6124192 + 8 -0.1376147 0.0009760 8.2333170 + 9 -0.0023191 0.0071453 0.0000005 8.1994537 + 10 -0.1429660 0.0089029 -0.1353811 -0.0022774 8.5951867 + 11 0.1576325 -0.0293805 0.5800048 0.0016355 0.1780765 + 12 -0.0053083 -0.0163297 -0.0000191 0.5361582 -0.0059717 + 13 -0.0775263 0.1545247 -0.0000028 -0.1128038 -0.0079414 + 14 0.0100731 -0.0006085 0.0026121 0.0000269 0.2627403 + 15 -0.0205661 0.0004434 0.0035062 -0.0000002 0.0002371 + 16 0.0033131 -0.0259067 0.0000002 -0.0001153 0.0000038 + 17 0.0023826 0.0003174 0.0000007 0.0000000 0.0000002 + 18 0.0001657 0.0020108 -0.0000000 -0.0000001 -0.0000000 + 19 0.0000611 -0.0001939 0.0000012 0.0012768 0.0018532 + 20 0.0000075 -0.0000604 0.0000000 0.0029319 0.0000346 + 21 -0.0000178 -0.0000562 0.0000000 0.0015530 0.0000562 + + 11 12 13 14 15 + + 11 4.3648160 + 12 0.0000540 4.4636613 + 13 -0.0089540 0.0829688 8.9151413 + 14 -0.0207756 0.0001155 0.0002325 0.2978241 + 15 -0.0007875 -0.0000025 -0.0000322 0.0000129 0.3932214 + 16 -0.0000526 -0.0000190 -0.0011262 -0.0000001 0.0000059 + 17 -0.0000968 -0.0000001 0.0000006 -0.0000000 -0.0000029 + 18 -0.0000027 -0.0000016 -0.0000597 0.0000000 -0.0000913 + 19 -0.0000159 -0.0340923 0.0029456 -0.0000129 -0.0000000 + 20 0.0000005 -0.0424566 0.0036561 0.0000039 0.0000000 + 21 0.0000115 -0.0323163 0.0037410 -0.0000007 0.0000000 + + 16 17 18 19 20 + + 16 0.4354310 + 17 -0.0000942 0.4456191 + 18 -0.0002970 -0.0001283 0.4454534 + 19 0.0000013 -0.0000000 0.0000000 0.4803979 + 20 0.0000013 -0.0000000 0.0000000 -0.0197750 0.4937052 + 21 0.0000188 0.0000000 -0.0000000 -0.0204870 -0.0211644 + + 21 + + 21 0.4953752 + + TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS + ATOM MULL.POP. CHARGE LOW.POP. CHARGE + 1 CARBON 6.160489 -0.160489 6.053310 -0.053310 + 2 CARBON 6.210877 -0.210877 6.140108 -0.140108 + 3 CARBON 6.209301 -0.209301 6.135152 -0.135152 + 4 CARBON 6.165369 -0.165369 6.072871 -0.072871 + 5 CARBON 6.518845 -0.518845 6.335077 -0.335077 + 6 CARBON 6.131107 -0.131107 6.122118 -0.122118 + 7 CARBON 5.567254 0.432746 5.801490 0.198510 + 8 OXYGEN 8.555572 -0.555572 8.371395 -0.371395 + 9 OXYGEN 8.541637 -0.541637 8.346476 -0.346476 + 10 OXYGEN 8.752780 -0.752780 8.399208 -0.399208 + 11 CARBON 5.192859 0.807141 5.616638 0.383362 + 12 CARBON 5.218596 0.781404 5.613060 0.386940 + 13 OXYGEN 8.787858 -0.787858 8.320600 -0.320600 + 14 HYDROGEN 0.552184 0.447816 0.670140 0.329860 + 15 HYDROGEN 0.728245 0.271755 0.844352 0.155648 + 16 HYDROGEN 0.768425 0.231575 0.857977 0.142023 + 17 HYDROGEN 0.781420 0.218580 0.867770 0.132230 + 18 HYDROGEN 0.778664 0.221336 0.866353 0.133647 + 19 HYDROGEN 0.784904 0.215096 0.849455 0.150545 + 20 HYDROGEN 0.796837 0.203163 0.861269 0.138731 + 21 HYDROGEN 0.796775 0.203225 0.855180 0.144820 + + ------------------------------- + BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 + ------------------------------- + + BOND BOND BOND + ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER + 1 2 2.762 0.093 1 3 1.381 1.461 1 6 1.396 1.387 + 1 15 1.071 0.905 2 4 1.384 1.437 2 7 1.383 1.443 + 2 16 1.071 0.927 3 4 1.388 1.428 3 7 2.772 0.093 + 3 17 1.072 0.935 4 6 2.791 0.093 4 18 1.072 0.932 + 5 12 1.487 0.906 5 19 1.081 0.933 5 20 1.078 0.945 + 5 21 1.082 0.936 6 7 1.394 1.357 6 11 1.476 0.966 + 7 13 1.389 0.704 8 11 1.216 1.813 9 12 1.205 1.844 + 10 11 1.350 0.866 10 14 0.955 0.753 12 13 1.370 0.783 + + TOTAL BONDED FREE + ATOM VALENCE VALENCE VALENCE + 1 CARBON 3.846 3.846 0.000 + 2 CARBON 3.848 3.848 -0.000 + 3 CARBON 3.843 3.843 -0.000 + 4 CARBON 3.843 3.843 0.000 + 5 CARBON 3.674 3.674 0.000 + 6 CARBON 3.687 3.687 -0.000 + 7 CARBON 3.610 3.610 0.000 + 8 OXYGEN 1.863 1.863 0.000 + 9 OXYGEN 1.871 1.871 0.000 + 10 OXYGEN 1.592 1.592 0.000 + 11 CARBON 3.674 3.674 -0.000 + 12 CARBON 3.524 3.524 -0.000 + 13 OXYGEN 1.458 1.458 0.000 + 14 HYDROGEN 0.783 0.783 0.000 + 15 HYDROGEN 0.910 0.910 0.000 + 16 HYDROGEN 0.923 0.923 -0.000 + 17 HYDROGEN 0.928 0.928 0.000 + 18 HYDROGEN 0.926 0.926 0.000 + 19 HYDROGEN 0.921 0.921 0.000 + 20 HYDROGEN 0.924 0.924 -0.000 + 21 HYDROGEN 0.923 0.923 -0.000 + + --------------------- + ELECTROSTATIC MOMENTS + --------------------- + + POINT 1 X Y Z (BOHR) CHARGE + -0.353623 0.511322 0.354023 0.00 (A.U.) + DX DY DZ /D/ (DEBYE) + -0.595736 1.546013 -2.626834 3.105691 + ...... END OF PROPERTY EVALUATION ...... + STEP CPU TIME = 0.08 TOTAL CPU TIME = 473.9 ( 7.9 MIN) + TOTAL WALL CLOCK TIME= 474.0 SECONDS, CPU UTILIZATION IS 99.97% + $VIB + IVIB= 0 IATOM= 0 ICOORD= 0 E= -644.6757056212 + 5.217095135E-05 5.953543472E-05 7.396357638E-05 5.904059339E-05 1.523746767E-05 + -4.995962819E-05-1.315422793E-05-3.787253312E-05 2.848062627E-05-3.223076624E-05 + 1.067566931E-05-1.508740810E-05 1.068574730E-05-2.015203249E-05-1.228562364E-05 + -2.244262230E-05 1.926052202E-06-7.489637918E-05-2.805488542E-06-4.833803533E-05 + 5.877036023E-05-2.168903456E-06 2.254487001E-06 2.127969483E-05-6.445995208E-06 + -3.013160760E-05 7.264660493E-07-1.033536866E-05-9.443828685E-07 3.605673114E-05 + -1.169061787E-06-6.967587674E-08 6.399376822E-06 3.547801700E-06 9.659843380E-05 + -1.833778716E-05-3.498617819E-06-1.988899973E-05-4.440373850E-06 9.466525682E-06 + 4.771395230E-07-3.695354151E-05-1.738888652E-05-2.108843582E-05-3.294439455E-05 + -1.831501032E-05 1.818875469E-06 2.890919934E-05 2.940235112E-06 3.910231231E-06 + -2.168709869E-05 4.053069017E-06-2.949595076E-06-3.653370802E-06-1.259687490E-06 + -8.061638973E-07 8.632901478E-07 1.621714333E-06-1.837445917E-05 4.193847974E-06 + -1.231200160E-05 8.182130030E-06 1.060243649E-05 + -5.957362624E-01 1.546013432E+00-2.626833935E+00 + ......END OF GEOMETRY SEARCH...... + STEP CPU TIME = 0.01 TOTAL CPU TIME = 473.9 ( 7.9 MIN) + TOTAL WALL CLOCK TIME= 474.0 SECONDS, CPU UTILIZATION IS 99.97% + 580000 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Sat Jan 4 15:08:35 2014 + DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. + + ---------------------------------------- + CPU timing information for all processes + ======================================== + 0: 473.733 + 0.140 = 473.873 + ---------------------------------------- + ddikick.x: exited gracefully. +unset echo +----- accounting info ----- +Files used on the master node fwnc7111 were: +-rw-r--r-- 1 kml kml 1929 Jan 4 15:00 /home/kml/aspirin.F05 +-rw-r--r-- 1 kml kml 2846640 Jan 4 15:08 /home/kml/aspirin.F10 +ls: No match. +ls: No match. +ls: No match. +Sat Jan 4 15:08:38 CET 2014 +0.0u 0.0s 7:57.05 0.0% 0+0k 0+32io 0pf+0w From a6a65b03af4444f7bf9cb1d158ac26232df0d794 Mon Sep 17 00:00:00 2001 From: "Karol M. langner" Date: Mon, 6 Jan 2014 07:29:40 +0100 Subject: [PATCH 3/9] Update for different machine --- README.md | 41 +- .../b3lyp/aspirin.dat | 104168 +++++++-------- .../b3lyp/aspirin.inp | 0 .../b3lyp/aspirin.out | 4365 +- .../hf/aspirin.dat | 68460 +++++----- .../hf/aspirin.inp | 0 .../hf/aspirin.out | 2529 +- .../b3lyp/.gitignore | 0 .../b3lyp/aspirin.nw | 0 .../b3lyp/nwch_aspirin.out | 29653 ++-- .../hf/.gitignore | 0 .../hf/aspirin.nw | 0 .../hf/nwch_aspirin.out | 11441 +- 13 files changed, 110338 insertions(+), 110319 deletions(-) rename {kml-gamess-us => kml-gamess-us-2013-05-01-r1}/b3lyp/aspirin.dat (51%) rename {kml-gamess-us => kml-gamess-us-2013-05-01-r1}/b3lyp/aspirin.inp (100%) rename {kml-gamess-us => kml-gamess-us-2013-05-01-r1}/b3lyp/aspirin.out (92%) rename {kml-gamess-us => kml-gamess-us-2013-05-01-r1}/hf/aspirin.dat (54%) rename {kml-gamess-us => kml-gamess-us-2013-05-01-r1}/hf/aspirin.inp (100%) rename {kml-gamess-us => kml-gamess-us-2013-05-01-r1}/hf/aspirin.out (94%) rename {kml-nwchem-6.1 => kml-nwchem-6.3-2013-05-28}/b3lyp/.gitignore (100%) rename {kml-nwchem-6.1 => kml-nwchem-6.3-2013-05-28}/b3lyp/aspirin.nw (100%) rename kml-nwchem-6.1/b3lyp/aspirin.out => kml-nwchem-6.3-2013-05-28/b3lyp/nwch_aspirin.out (64%) rename {kml-nwchem-6.1 => kml-nwchem-6.3-2013-05-28}/hf/.gitignore (100%) rename {kml-nwchem-6.1 => kml-nwchem-6.3-2013-05-28}/hf/aspirin.nw (100%) rename kml-nwchem-6.1/hf/aspirin.out => kml-nwchem-6.3-2013-05-28/hf/nwch_aspirin.out (80%) diff --git a/README.md b/README.md index 114a57d..a82d617 100644 --- a/README.md +++ b/README.md @@ -57,9 +57,9 @@ Baoilleach's results Karol Langner's results ---------------------- -**Machine:** Intel(R) Core2 Quad Q9550 @2.83GHz with 8GB DDR2 RAM, running Debian 7 (Wheezy) +**Machine:** Intel Xeon X5650 @2.67 GHz -**Fancy compiler or maths libraries used when compiling:** Standard Debian packages for NWChem +**Fancy compiler or maths libraries used when compiling:** Intel libraries in some cases ### HF @@ -68,19 +68,19 @@ Karol Langner's results - - - - - - - - - + + + + + + + + +
Total EHOMOLUMO
NWChem 6.130 (13 for CPU)191.7-644.67570661-0.35361050.07435037
GAMESS-US 1 May 2012 (R1)8300.26GAMESS-US 1 May 2013 (R1)6.8300.23 -644.6757056212 -0.3536 0.0744
NWChem 6.3 (2013-05-28)14190.73-644.67570661-0.35361050.07435040
### B3LYP @@ -90,18 +90,19 @@ Karol Langner's results Total EHOMOLUMO -NWChem 6.142 -261.6 --648.49569416 --0.2605694 --0.06439231 - -GAMESS-US 1 May 2012 (R1)124 -413.04 +GAMESS-US 1 May 2013 (R1)93 +412.27 -648.1465175955 -0.2567 -0.0607 + +NWChem 6.3 (2013-05-28)42 +261.6 +-648.49569417 +-0.2605703 +-0.06439253 + MY NAME HERE's results @@ -109,7 +110,7 @@ MY NAME HERE's results **Machine:** Description of one CPU and the OS -**Fancy compiler or maths libraries used when compiling:** Intel compiler? MKL? +**Fancy compiler or maths libraries used when compiling:** Intel libraries in some cases ### HF diff --git a/kml-gamess-us/b3lyp/aspirin.dat b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.dat similarity index 51% rename from kml-gamess-us/b3lyp/aspirin.dat rename to kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.dat index ae9dbb5..77b8ada 100644 --- a/kml-gamess-us/b3lyp/aspirin.dat +++ b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.dat @@ -185,13 +185,13 @@ HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:36:50 2014 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:20:45 2014 C9H8O4 E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS $VEC 1 1 3.00760699E-05 8.85499077E-05 2.97240669E-04-7.67065426E-05 7.93507386E-05 1 2-7.69752626E-03 2.21285938E-03-3.38703562E-03 1.81219297E-03-6.63563030E-05 - 1 3-5.83042341E-04-3.59918634E-05-5.67734271E-05 1.58025438E-05 9.31398313E-03 + 1 3-5.83042341E-04-3.59918633E-05-5.67734271E-05 1.58025438E-05 9.31398313E-03 1 4 5.43854855E-03-6.06365697E-03 2.91073402E-03-4.13601946E-05-3.15356794E-04 1 5 5.93496112E-05-4.26173103E-05 3.90941625E-05 5.17214116E-03-2.99238302E-03 1 6-4.07561275E-04-5.90086898E-04 2.10464098E-05 1.10032571E-05 3.00247655E-04 @@ -201,11 +201,11 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 1 10-2.55176563E-05-2.02013283E-04-1.85131621E-04-3.73421205E-04 1.18788042E-04 1 11 7.46387588E-03 6.45845483E-03 1.23058169E-02-3.31428946E-03 1.56356081E-04 1 12 1.21542195E-03 1.05342739E-04 5.84124563E-05-1.06262292E-04-5.75192498E-03 - 1 13-1.91607708E-02 3.32342938E-04-2.95760024E-03 1.96823210E-05 5.43351404E-05 + 1 13-1.91607708E-02 3.32342938E-04-2.95760024E-03 1.96823211E-05 5.43351405E-05 1 14 4.00547522E-05 8.15662204E-06 1.22277950E-05-6.52960139E-04-3.37632963E-04 - 1 15-5.35008570E-04 4.43172833E-05-1.63764037E-04 1.66506138E-05 1.74829723E-04 + 1 15-5.35008570E-04 4.43172833E-05-1.63764037E-04 1.66506139E-05 1.74829723E-04 1 16 1.81577876E-06 2.91461466E-05 3.74213056E-04-1.23145146E-03 2.04225871E-04 - 1 17 5.76005218E-04-1.64360984E-03-1.12425317E-04-8.19446694E-05-8.72948543E-05 + 1 17 5.76005218E-04-1.64360984E-03-1.12425318E-04-8.19446694E-05-8.72948543E-05 1 18 5.14088506E-05 2.46473074E-04 4.14298130E-04-1.63444403E-05-6.42060056E-05 1 19-3.90112634E-05-1.43578769E-04 9.99741844E-05 2.13254803E-04-5.10746866E-05 1 20 7.62413127E-03 2.74683281E-03 3.30026258E-03-2.17095375E-04 7.47517194E-05 @@ -219,10 +219,10 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 2 1 6.13589011E-06-1.18683845E-04 3.44420457E-04 3.38651679E-04-4.80725587E-05 2 2-6.73432199E-03 9.93343218E-04-2.11433638E-03 8.90940054E-04-1.48207977E-05 2 3-1.36023322E-04 9.19681354E-05 5.56478906E-05-5.15907510E-06 2.09092104E-03 - 2 4-1.57414407E-03-8.41198768E-04 4.93368581E-06-4.40356318E-05-3.56706879E-04 + 2 4-1.57414407E-03-8.41198768E-04 4.93368584E-06-4.40356318E-05-3.56706879E-04 2 5 1.88171093E-05-5.08725075E-05 2.59211740E-05 3.83955552E-03-2.01618466E-03 2 6-7.92778124E-04-1.32597699E-04 7.04138538E-06 6.72249207E-05-8.65219974E-05 - 2 7 1.81420335E-05-1.71556379E-05-4.86899228E-04 3.25543632E-05 1.10107865E-03 + 2 7 1.81420335E-05-1.71556379E-05-4.86899228E-04 3.25543633E-05 1.10107865E-03 2 8-4.08298660E-04 8.52608640E-06 7.04513141E-05-4.68803555E-06 3.01032131E-06 2 9-5.02274553E-06-5.42650268E-04-3.47720390E-04-1.57699386E-05 7.36213759E-05 2 10 2.83911637E-05 1.91605868E-04-2.72369857E-04 2.40795141E-04-1.52145541E-04 @@ -230,21 +230,21 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 2 12-3.16899956E-04 9.77421132E-05-2.66713070E-05 2.48748273E-06 6.12496688E-03 2 13 1.00741920E-03-5.21568762E-03 2.02219589E-03-8.38895646E-04-8.48677527E-04 2 14-2.23708744E-05-1.72125639E-04 5.49571315E-05 4.13443718E-03 1.37242108E-03 - 2 15 1.96698388E-03-3.35586172E-04 8.39121966E-06-1.98342391E-05 2.66304965E-05 + 2 15 1.96698388E-03-3.35586172E-04 8.39121936E-06-1.98342391E-05 2.66304965E-05 2 16-5.87793199E-05-5.88690815E-06 3.70521872E-04-7.89733000E-05 1.45922630E-04 2 17-7.17200902E-05 9.95156006E-01 3.04213178E-02 1.64699601E-03-1.25066668E-03 2 18 9.25043891E-04-2.41354855E-02-6.34291288E-03 1.22679441E-03-2.23502735E-03 2 19 6.91858859E-05 1.49990709E-05-1.77385720E-04 3.77346101E-05-7.48133598E-05 2 20 6.72282033E-03-1.37258956E-02 6.20079199E-04-3.75007997E-03-1.93688027E-06 2 21-1.01550193E-04 1.38376389E-05 4.98666111E-05 6.26413332E-05 3.47233896E-04 - 2 22-4.36587965E-04-2.00747088E-04-6.19967810E-04 1.65199308E-03 2.40263580E-05 - 2 23-3.23694127E-05 2.62398640E-05-2.91978588E-05-3.72352119E-04 8.79728843E-05 + 2 22-4.36587965E-04-2.00747088E-04-6.19967810E-04 1.65199308E-03 2.40263581E-05 + 2 23-3.23694127E-05 2.62398640E-05-2.91978588E-05-3.72352119E-04 8.79728842E-05 2 24 4.76553654E-04-1.25216000E-04 8.76128971E-04 1.48675495E-03-1.14479566E-04 2 25-1.15121762E-04-1.12793828E-04-1.26503981E-04 2.93759292E-05 5.16497630E-04 2 26-9.91324313E-05-2.86847947E-04 5.68029833E-05-9.65519890E-05-4.24390773E-06 2 27-3.02728994E-05 3.28878547E-05 2.75836096E-05 3 1-6.29341101E-06-5.91498987E-05 2.37896381E-05-4.17661280E-05-1.41862418E-06 - 3 2 1.75006269E-04-2.79865383E-05 4.49381952E-04-1.18062448E-05 1.96987207E-05 + 3 2 1.75006269E-04-2.79865384E-05 4.49381952E-04-1.18062448E-05 1.96987207E-05 3 3 2.28288888E-04-9.20835165E-05-8.48017570E-06 6.78854800E-05-5.98027688E-04 3 4 1.01280968E-03 1.18877630E-04-1.44637770E-04 5.81731341E-06 3.56912846E-05 3 5 1.98772845E-05 2.08424889E-06 8.98055850E-06-7.33066213E-04 3.26874786E-04 @@ -253,18 +253,18 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 3 8 3.47048918E-04-2.79878140E-06-1.54810226E-04-1.52949818E-05-3.41168212E-05 3 9-8.77278164E-05 2.50116018E-03 1.76081861E-03-5.33386204E-04-2.20284371E-03 3 10 1.74367661E-05 2.12555424E-04-7.40238643E-05 2.84045249E-06 2.75658287E-05 - 3 11-5.80461688E-05 3.76244759E-04 4.18641885E-04-2.69798510E-04 2.16648522E-05 + 3 11-5.80461689E-05 3.76244759E-04 4.18641885E-04-2.69798510E-04 2.16648522E-05 3 12 1.49703670E-04-8.57392375E-05-4.64715398E-05-2.70172771E-04 1.41675052E-03 - 3 13-1.55759163E-03 3.93906290E-04-4.65361421E-04 9.40938027E-04 1.12868298E-04 + 3 13-1.55759163E-03 3.93906290E-04-4.65361421E-04 9.40938029E-04 1.12868298E-04 3 14 1.09701142E-05 2.90370678E-06-1.71221657E-05-5.13499870E-04-4.27000011E-05 3 15-1.40401928E-04 1.00196984E-04 9.95167909E-01 3.02166352E-02-7.03999138E-04 3 16-6.37359643E-04-2.34143192E-03-2.42179199E-02 2.14625604E-03 1.88608549E-03 - 3 17 6.83698313E-03-1.49220802E-05-1.83859064E-05-9.07627018E-06 4.22921159E-05 + 3 17 6.83698313E-03-1.49220799E-05-1.83859064E-05-9.07627018E-06 4.22921159E-05 3 18 7.79461243E-05 3.60073218E-04 1.07540586E-04-1.09431657E-05-1.98283446E-04 3 19 8.07809574E-06 1.80233686E-04-8.73361546E-05 9.53259491E-05 2.42921066E-05 3 20 2.80492946E-04 7.11477078E-04-2.19716710E-04 1.72204867E-04 2.61365125E-04 3 21 4.29064862E-04-1.48870623E-04 9.16904248E-06-7.49857629E-05 8.95829686E-03 - 3 22 4.38377471E-03 2.95549751E-03 1.13253602E-02 1.89067944E-04 6.18279739E-07 + 3 22 4.38377471E-03 2.95549751E-03 1.13253602E-02 1.89067944E-04 6.18279736E-07 3 23 3.10224413E-04-1.65053170E-05-4.42992384E-05 3.29447535E-04-2.73223379E-03 3 24-1.43714029E-04-6.47987533E-04 1.48169062E-05 1.39578814E-05 3.49056366E-05 3 25 1.34667005E-04 1.29832370E-04 1.62600224E-04-2.63935069E-06-6.01163224E-05 @@ -284,14 +284,14 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 4 12 8.99996249E-06 3.32710344E-05 3.53701324E-04-8.07692261E-05-6.42586304E-03 4 13-6.44880338E-04 2.42494116E-03-9.76521127E-04 9.95189711E-01 3.07324293E-02 4 14-1.22157122E-03 1.91222884E-03-9.96948477E-04-2.74773850E-02 3.55830923E-03 - 4 15-6.44009506E-03 3.21176198E-03-9.30825821E-04 5.84545083E-05 4.31856047E-06 + 4 15-6.44009506E-03 3.21176198E-03-9.30825823E-04 5.84545082E-05 4.31856047E-06 4 16 8.09213970E-06-6.19340057E-06-4.72118058E-04-3.35434835E-05 6.61987808E-05 4 17 1.55145003E-04 7.62855094E-04-8.29500459E-04-1.69573095E-04-9.94415056E-05 4 18-5.26822452E-06 4.49504426E-03 1.41740045E-03 1.96485224E-03-2.79635743E-04 4 19 2.87215741E-04 7.16162156E-04-2.57604663E-05 1.40224450E-04-3.58532038E-05 - 4 20 8.26623629E-03 1.02633360E-02-1.24068142E-02 6.87324522E-03-8.40033210E-06 + 4 20 8.26623629E-03 1.02633360E-02-1.24068142E-02 6.87324522E-03-8.40033211E-06 4 21-7.63855153E-05-3.59118198E-05 5.59415479E-05-3.31196690E-05 4.66215087E-04 - 4 22 5.40808756E-04-1.62932341E-04 2.98261800E-04-1.56520688E-05-1.23385984E-05 + 4 22 5.40808756E-04-1.62932341E-04 2.98261800E-04-1.56520689E-05-1.23385984E-05 4 23 1.06404852E-06 2.32298486E-05 2.31894292E-05 2.42973345E-04 2.19800169E-04 4 24-1.70431297E-04-1.10606821E-04-2.02858369E-05 2.09308633E-04-5.69977463E-05 4 25 7.32468342E-04 5.35937345E-05 3.29295558E-04-1.06630686E-04-4.04458625E-04 @@ -300,23 +300,23 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 5 1-4.93972416E-05-2.85528997E-04 1.55783182E-04 2.74048221E-04-5.93069902E-05 5 2-8.06590839E-04-2.02514240E-03-2.94718594E-03 5.93690182E-04-9.44243273E-05 5 3-5.07109147E-04-5.00614162E-05 3.94909542E-05-2.19038481E-05 4.53757391E-03 - 5 4 8.32291336E-04-2.51610161E-03 1.12095113E-03-7.60127965E-05-4.21861278E-04 + 5 4 8.32291336E-04-2.51610161E-03 1.12095113E-03-7.60127966E-05-4.21861278E-04 5 5 1.04983057E-05 2.73729443E-05-1.55986960E-05 4.51887724E-03-2.29883402E-03 5 6-1.56386122E-03 9.78589172E-05 1.24997989E-05 5.84926784E-05 3.44494947E-05 5 7 3.63279692E-05-1.08986104E-05-2.46283626E-03 1.25806167E-03 1.45966349E-03 - 5 8-2.64578627E-04-3.04185232E-05-1.58301452E-04 6.13606080E-05-1.29324990E-05 + 5 8-2.64578627E-04-3.04185231E-05-1.58301452E-04 6.13606080E-05-1.29324990E-05 5 9 3.13277139E-05 1.29887055E-03 3.45713168E-04 2.71864003E-05-2.17232510E-04 5 10 7.68353964E-04-1.67315407E-03 5.02163639E-04 7.48919694E-04-1.33721938E-04 5 11 1.19241240E-02-5.11918400E-03-4.64927947E-03 4.63217737E-04-1.07205158E-05 5 12 8.85834761E-05 4.81841684E-05 3.96142253E-04-9.84349976E-05-4.38830095E-03 - 5 13-1.29390251E-03-1.13959221E-03-3.29502544E-05-1.08370021E-04 3.91123521E-04 + 5 13-1.29390251E-03-1.13959221E-03-3.29502543E-05-1.08370021E-04 3.91123521E-04 5 14 1.81141458E-04-5.06035079E-04 2.16268965E-04-4.00814732E-03 2.64750773E-03 5 15-1.19295539E-03 1.13442165E-03 1.20924846E-05 2.20981496E-04 4.61513321E-06 5 16 1.72966255E-06-2.67761569E-05-1.11285782E-03-5.16669646E-05 1.39549123E-04 5 17 3.62969980E-04 5.55057725E-05 4.33180139E-04-4.31828564E-04-2.27154948E-04 5 18-2.42802749E-05-1.26093232E-03-1.38426432E-03 2.15836040E-03-1.16436468E-03 5 19 9.95109863E-01 3.50031468E-02-2.42174666E-04-7.98916631E-04 2.07796128E-04 - 5 20-1.90059161E-02-2.77376994E-03-1.01604604E-02 2.77320443E-03-7.87938817E-05 + 5 20-1.90059161E-02-2.77376994E-03-1.01604604E-02 2.77320443E-03-7.87938798E-05 5 21 7.90298115E-05-1.03975191E-04 3.71838128E-05-4.80498521E-05 8.23937831E-05 5 22 1.07734909E-03 4.93633516E-05 9.56926235E-04 3.17224795E-06 6.44137294E-05 5 23 1.30084360E-06-3.55571344E-05 2.37459634E-05-1.31960144E-04-1.00460237E-04 @@ -324,25 +324,25 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 5 25-4.10622597E-04 8.19289959E-05 8.29061536E-04 1.96769464E-05 6.88923253E-04 5 26-1.08081723E-04-3.91056114E-04 4.03864829E-05-3.40277508E-04-1.61156530E-05 5 27 1.79449548E-05-6.70788071E-05-1.74497289E-04 - 6 1-2.50177390E-05-1.01006254E-04 8.32296325E-05 2.92430402E-05 3.36381850E-05 - 6 2-5.87509683E-04 1.58105411E-04-1.70209330E-04 1.24777318E-04-3.38841418E-05 + 6 1-2.50177391E-05-1.01006254E-04 8.32296325E-05 2.92430402E-05 3.36381850E-05 + 6 2-5.87509684E-04 1.58105411E-04-1.70209330E-04 1.24777318E-04-3.38841418E-05 6 3-1.09344400E-04 1.97420097E-04 3.99832869E-05-4.86310517E-05 7.02057782E-04 6 4-8.39798206E-04-1.59723734E-03 2.05926629E-04-1.15363377E-05-5.64667024E-05 6 5 4.70499747E-06-1.15878701E-05 1.91080452E-05 7.02839204E-04-1.23460437E-04 - 6 6 2.67194303E-04-1.52143031E-04-3.39873401E-05-1.48434959E-04 6.15993787E-05 + 6 6 2.67194304E-04-1.52143031E-04-3.39873401E-05-1.48434959E-04 6.15993787E-05 6 7 1.18966274E-05 4.13904988E-05 4.62092306E-04-7.91795875E-04 4.12987029E-04 6 8-3.28512602E-04 5.85179954E-04-1.27709946E-03-6.94653266E-04-4.84258884E-05 6 9-3.08669521E-04 8.10764312E-03 5.02604510E-03-4.82983590E-05 1.11476807E-03 - 6 10-3.39053247E-05-8.74941746E-05 7.00086623E-05-8.11242618E-05 1.07040835E-05 + 6 10-3.39053246E-05-8.74941746E-05 7.00086623E-05-8.11242618E-05 1.07040835E-05 6 11 8.00956583E-04 1.07929845E-03 5.24365309E-04-2.98830746E-04 2.05338681E-04 - 6 12 2.51358787E-04-2.51131447E-04-1.25145831E-05-1.43582338E-04 2.75851418E-05 + 6 12 2.51358787E-04-2.51131447E-04-1.25145831E-05-1.43582338E-04 2.75851417E-05 6 13-3.00456214E-03-8.48192077E-04 7.87165151E-04 2.22637550E-06-1.27906265E-05 6 14 3.21958745E-06-3.10159021E-05 2.84186379E-05-1.65964342E-04 1.86855271E-04 6 15 7.76744759E-05-3.68654668E-05-1.20032225E-04 4.31621275E-05 2.65898495E-04 6 16 1.47548991E-04 4.72041888E-04-1.96295580E-03-2.30494255E-04 4.83088894E-04 6 17 2.19338671E-03 1.11634059E-05-7.90911467E-05 1.51054899E-04-3.25260750E-04 6 18-1.94384315E-05-5.33022485E-04-6.23640130E-04 1.13511847E-03-1.05195894E-04 - 6 19 9.00304843E-05 4.13171804E-05 9.81949721E-05-4.43434890E-05-4.82784949E-05 + 6 19 9.00304824E-05 4.13171803E-05 9.81949721E-05-4.43434890E-05-4.82784949E-05 6 20 8.20952319E-04-7.84119968E-04-4.03827316E-04 6.51043860E-05 9.95141180E-01 6 21 3.46091133E-02 1.06576388E-03-3.94863018E-05 3.06997272E-04-1.94263101E-02 6 22 5.00793023E-03 1.41929105E-03 3.96057421E-03 6.59892925E-05 5.16508716E-04 @@ -351,27 +351,27 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 6 25-6.60967484E-06-6.03522611E-05 6.09849336E-04-2.78308904E-05 3.24449534E-05 6 26-3.65967486E-05 1.09092275E-05-3.42608684E-04 5.76789651E-04-2.11381336E-04 6 27 4.90547211E-04-3.36825781E-04 9.17686293E-04 - 7 1 6.13383125E-05 1.48363470E-04 2.60691686E-04-2.82087545E-05 2.16244068E-05 + 7 1 6.13383126E-05 1.48363470E-04 2.60691686E-04-2.82087545E-05 2.16244068E-05 7 2-7.43220087E-03 1.63451170E-03-5.32932359E-03 2.08898297E-03 3.19843201E-03 7 3-2.42025094E-03 3.18926970E-04 8.60608402E-04-1.92516538E-04 1.92365047E-02 7 4 2.81686202E-03-9.99131237E-03 4.55370265E-03-1.88599615E-04-5.35726866E-04 - 7 5 9.65728768E-05-2.11032464E-05-2.69628577E-06 8.16073333E-03-4.51327124E-03 - 7 6-6.36558142E-04-6.07314338E-04 6.63243298E-05 2.02817632E-04 3.40242770E-04 - 7 7-5.64461071E-06 3.76931424E-05-9.26707800E-03 2.71926182E-03 4.21733965E-03 - 7 8-9.60090433E-04-2.94319499E-05-2.88357587E-04 3.10009909E-04-3.13126762E-05 + 7 5 9.65728768E-05-2.11032464E-05-2.69628576E-06 8.16073333E-03-4.51327124E-03 + 7 6-6.36558142E-04-6.07314338E-04 6.63243299E-05 2.02817632E-04 3.40242770E-04 + 7 7-5.64461070E-06 3.76931424E-05-9.26707799E-03 2.71926182E-03 4.21733965E-03 + 7 8-9.60090433E-04-2.94319500E-05-2.88357587E-04 3.10009909E-04-3.13126762E-05 7 9-8.39534210E-05 4.95247884E-03 1.70936902E-03 3.23598061E-04 1.04995777E-03 7 10 4.33511128E-03-2.28778800E-03 4.18175264E-04-1.13122956E-03 4.65354958E-04 - 7 11 2.00545422E-02-2.72253441E-04 1.57643172E-02-4.67238066E-03 9.95397821E-01 + 7 11 2.00545422E-02-2.72253440E-04 1.57643172E-02-4.67238066E-03 9.95397821E-01 7 12 3.78987891E-02-9.13307519E-04 3.33956484E-05 2.22950043E-04-4.56992923E-02 7 13-1.39751904E-02 1.58644994E-03-5.05896377E-03-7.32500149E-06-1.61714459E-04 7 14 2.86863701E-05-4.01789587E-05-9.06845333E-06 4.74663510E-05-2.72836909E-04 7 15 5.73266125E-05 7.80619320E-05 2.77564473E-05 1.80880237E-04-2.18136039E-04 7 16 3.69916021E-05 1.21053312E-04-2.92506110E-03 1.70543853E-04 1.94060078E-04 - 7 17 7.23719858E-04-5.26534475E-06-1.47518326E-04-5.71823520E-05-7.10378619E-05 + 7 17 7.23719858E-04-5.26534474E-06-1.47518326E-04-5.71823520E-05-7.10378619E-05 7 18 2.38534072E-05 6.49662205E-04 3.91781791E-04 8.65804071E-05 1.07642453E-04 7 19 4.15453293E-06-2.91729329E-04 6.17660627E-05 4.95503347E-05 9.16697440E-05 7 20 4.76050591E-03 2.55973250E-03 1.93275952E-03-4.90251917E-04-2.58392997E-04 - 7 21 2.37455099E-04-2.62594864E-04-4.43335669E-05-2.72531423E-04-8.91789420E-05 + 7 21 2.37455099E-04-2.62594864E-04-4.43335669E-05-2.72531423E-04-8.91789419E-05 7 22 6.19710788E-03 6.04298306E-04 2.66775735E-03 1.01523730E-04 1.02108235E-03 7 23-1.51469790E-04 9.69554756E-05 1.57350755E-04-3.67760873E-03-2.47806478E-03 7 24-7.17896776E-04-1.67317628E-03 2.68188935E-05 4.03664903E-04-2.12097964E-04 @@ -379,23 +379,23 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 7 26-1.07269185E-04-8.03091914E-04-6.78797530E-05 3.75899059E-05-2.20716405E-04 7 27-4.73522758E-04-8.23522750E-05-5.36434372E-06 8 1 1.47656552E-02-1.64897398E-03 1.05821946E-03-3.18308638E-06 2.09737412E-04 - 8 2 1.24232820E-02-5.60430436E-03 2.17661065E-03-1.91570929E-03 5.58797110E-05 + 8 2 1.24232820E-02-5.60430436E-03 2.17661065E-03-1.91570929E-03 5.58797106E-05 8 3 6.48668888E-05 7.59349891E-05 7.42083828E-05 6.88431628E-06-2.07799449E-03 8 4-2.79120722E-03 9.75484829E-04-8.45136660E-04 2.58991978E-04 1.17229980E-04 8 5 4.86452228E-05 1.76905180E-04-4.87696841E-05-4.07264114E-03 2.72584878E-03 8 6 8.32128122E-05 5.31044415E-04-5.50118880E-04-3.43742701E-04 4.78365317E-05 8 7 4.59266231E-05-6.37832862E-06 4.54053320E-03-1.54044511E-03-1.72543784E-03 - 8 8 2.76720948E-04-4.22611687E-05-8.40125122E-05 3.22405713E-05-3.71450694E-06 + 8 8 2.76720948E-04-4.22611686E-05-8.40125122E-05 3.22405713E-05-3.71450694E-06 8 9-9.88223691E-06 9.69357537E-04 3.90901281E-04-2.20640032E-05 7.58622629E-05 8 10 9.95183319E-01 3.70574483E-02-1.52045922E-04 7.94111919E-05-7.09088619E-05 8 11-4.28938979E-02 8.87604504E-04-2.76452570E-03 1.26123497E-03-4.64155512E-03 8 12-2.32496713E-03-6.03007760E-04 1.00708678E-03-4.24753840E-04 1.46944817E-02 - 8 13 4.19477079E-03-7.26263109E-03 2.96907916E-03 1.97939021E-06-9.52531723E-06 + 8 13 4.19477079E-03-7.26263109E-03 2.96907916E-03 1.97939021E-06-9.52531721E-06 8 14 7.35538956E-05 3.17016370E-06 3.65347220E-06-3.69270043E-04-3.13960380E-04 8 15-5.53152379E-04 1.64895106E-04 1.34708397E-05 1.99988848E-04-4.34098701E-05 8 16 2.90290329E-05-3.77861732E-05-1.04283159E-03 1.21774007E-05 3.94228238E-05 8 17 4.16562843E-04 1.01010335E-05 1.04516433E-04-5.58267012E-05-3.65749744E-05 - 8 18 1.24293099E-05-1.19635038E-03-2.51561203E-04-4.64868145E-06-9.86174482E-05 + 8 18 1.24293099E-05-1.19635038E-03-2.51561203E-04-4.64868143E-06-9.86174482E-05 8 19-8.89246169E-04-1.73912183E-03-3.79022001E-04-8.15829439E-04 2.02103287E-04 8 20 9.90854429E-03 1.65121144E-03 4.67517869E-03-1.27846372E-03 4.72592347E-05 8 21 5.32698794E-05-1.60135138E-04 2.68030422E-05 2.47444189E-05 4.14043839E-05 @@ -405,15 +405,15 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 8 25 9.04577171E-04-1.20289623E-04-4.95109494E-04-8.15480799E-05-4.69563410E-04 8 26 2.89572505E-05 5.37792359E-04-3.22698908E-05-2.46388134E-05-2.27207963E-05 8 27-3.76741222E-05-1.78267302E-05-1.84813339E-05 - 9 1 9.09152298E-03 4.67012762E-04-1.47588790E-04-2.42407596E-04 5.27288154E-05 + 9 1 9.09152297E-03 4.67012762E-04-1.47588790E-04-2.42407596E-04 5.27288154E-05 9 2-7.97950410E-03 2.38672421E-03-3.09066057E-03 1.56024170E-03 6.85057121E-02 - 9 3-8.33596730E-05-1.05288104E-03-2.33065669E-05-2.03093916E-04 1.67666311E-02 + 9 3-8.33596728E-05-1.05288104E-03-2.33065669E-05-2.03093916E-04 1.67666311E-02 9 4 6.11027769E-03-4.90871788E-03 2.99974565E-03 3.33922868E-02-1.33675169E-03 9 5 5.99757742E-04-7.71984771E-04 3.93729282E-04 1.70143283E-02-8.40118381E-03 9 6 2.96455708E-03-2.77718008E-03 9.92269739E-01 3.62493423E-02-2.83335387E-04 9 7-4.71969575E-04 9.79714055E-05-3.83137101E-02 4.80544220E-03 9.13348348E-03 - 9 8-2.23093385E-03-5.07274445E-05-5.75414430E-05-1.06579873E-05 1.39048694E-05 - 9 9 5.13456275E-06 1.89696252E-04 7.61816887E-05-5.47131293E-05 2.97361310E-05 + 9 8-2.23093385E-03-5.07274440E-05-5.75414430E-05-1.06579873E-05 1.39048694E-05 + 9 9 5.13456275E-06 1.89696252E-04 7.61816887E-05-5.47131294E-05 2.97361310E-05 9 10 3.32187948E-04-3.16942568E-04-1.56906757E-04-1.96837570E-04 3.57281555E-05 9 11 3.55894935E-03 3.67044280E-03 3.55611756E-03-4.41639595E-04-2.33433372E-04 9 12 4.13263640E-06-1.48033484E-04-1.65908843E-04 3.37318416E-05-6.81871879E-03 @@ -421,13 +421,13 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 9 14 2.19965602E-05 1.81805086E-05-1.12414561E-06 3.27082015E-04-1.56673081E-04 9 15-6.28241447E-05-2.08846981E-05-2.20975120E-06-3.82022657E-05-1.47140303E-06 9 16-7.73175055E-06 1.87537123E-06 1.45013831E-04-4.49939141E-05 1.61642943E-05 - 9 17-3.78778049E-05 2.86331488E-06 4.04038625E-05-1.15671989E-05 2.41464892E-06 - 9 18-1.35069883E-06-3.33932625E-04-6.20889763E-05-8.28128270E-05-8.66122425E-07 - 9 19-1.37361884E-05-9.71092232E-05 1.20461533E-05 5.07135213E-05-1.31596876E-05 + 9 17-3.78778049E-05 2.86331488E-06 4.04038626E-05-1.15671989E-05 2.41464892E-06 + 9 18-1.35069883E-06-3.33932625E-04-6.20889763E-05-8.28128271E-05-8.66122427E-07 + 9 19-1.37361883E-05-9.71092232E-05 1.20461533E-05 5.07135213E-05-1.31596876E-05 9 20 2.34460856E-03 5.35759772E-05 1.38341799E-03-4.46081747E-04 2.00410891E-05 - 9 21-8.99503097E-05-6.53391231E-05-3.76230626E-05 9.58868120E-06 4.61864656E-06 + 9 21-8.99503097E-05-6.53391231E-05-3.76230626E-05 9.58868120E-06 4.61864655E-06 9 22 1.75904149E-04-9.73940913E-06-2.11319076E-04-8.52143699E-06-1.56609797E-04 - 9 23-5.55502202E-05-5.19729433E-05 1.49309480E-05 8.17636703E-05 4.75506325E-04 + 9 23-5.55502202E-05-5.19729433E-05 1.49309480E-05 8.17636702E-05 4.75506325E-04 9 24 4.68627579E-04-1.44524582E-04 1.89297855E-05 7.29765042E-05-9.63335652E-05 9 25-5.46888880E-04-9.98560229E-05 1.82385284E-03 6.84399434E-06 1.97230258E-03 9 26-1.38784307E-03 1.79223695E-03-2.56264668E-05-2.44610672E-05-1.18066282E-05 @@ -437,49 +437,49 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 10 3-6.20101611E-04-7.76085566E-05 8.31714060E-05-4.44775128E-05 6.09950698E-03 10 4 2.36036582E-03-2.93115495E-03 1.52010616E-03 3.68139237E-02-1.16422228E-03 10 5 5.77095737E-04 8.09101922E-04-1.63524807E-04 1.70493749E-02-8.67429384E-03 -10 6-3.90639790E-03-4.36200477E-04-9.97805275E-03-2.20954839E-04-1.69867910E-04 +10 6-3.90639790E-03-4.36200477E-04-9.97805275E-03-2.20954838E-04-1.69867910E-04 10 7 2.35242241E-04-1.18500852E-04-7.40616382E-03 2.20019593E-03 3.40567914E-03 -10 8-7.44607352E-04-3.78572462E-05-3.70731036E-05-1.10900519E-05-6.67383905E-06 -10 9 1.09971549E-05 7.04830575E-05 4.27202080E-05 4.33086499E-05-4.81738685E-05 +10 8-7.44607352E-04-3.78572466E-05-3.70731036E-05-1.10900519E-05-6.67383905E-06 +10 9 1.09971549E-05 7.04830576E-05 4.27202081E-05 4.33086499E-05-4.81738685E-05 10 10-1.50413292E-02-2.99817864E-03-1.15102295E-03-2.92449594E-04-1.39398510E-04 -10 11 1.83778718E-02 7.98187185E-03 8.46831929E-03-1.21830284E-03 8.87829929E-05 -10 12 2.10077556E-04-8.28200939E-05 1.39176468E-04-7.34027154E-05-9.00234143E-03 -10 13-4.42153361E-03 8.02168763E-04-1.09221145E-03 4.37578851E-06 4.50349792E-05 +10 11 1.83778718E-02 7.98187185E-03 8.46831929E-03-1.21830284E-03 8.87829928E-05 +10 12 2.10077556E-04-8.28200939E-05 1.39176468E-04-7.34027154E-05-9.00234144E-03 +10 13-4.42153361E-03 8.02168763E-04-1.09221145E-03 4.37578850E-06 4.50349792E-05 10 14 3.31843576E-05-9.39629891E-06 1.13819853E-05-3.43459818E-04-3.74889589E-04 10 15-2.76249211E-04 1.90951515E-06-2.22624894E-06-3.63953250E-05-7.15060405E-07 10 16 6.58273508E-06 4.17866516E-07 1.42581318E-04-1.33508308E-05-3.04418025E-05 10 17-4.47837636E-05-1.61222504E-05-2.55850861E-04-4.89097262E-05-3.41813315E-05 10 18-5.66154310E-06 1.00192012E-03 5.53912246E-04 2.42903308E-04 8.02873419E-05 -10 19-5.08152986E-06-3.30221936E-04 1.20284768E-05 1.60300643E-05 7.78722734E-06 -10 20 3.29665875E-03 1.67782254E-03 1.71718187E-03-1.53622971E-04 1.51295046E-05 +10 19-5.08152979E-06-3.30221936E-04 1.20284768E-05 1.60300643E-05 7.78722734E-06 +10 20 3.29665875E-03 1.67782254E-03 1.71718187E-03-1.53622971E-04 1.51295047E-05 10 21-7.81796866E-05-5.03741906E-05 2.52261103E-05-9.87327553E-06-1.03869046E-04 10 22-1.96462448E-05-6.65763951E-05-8.20511554E-05-4.51306599E-06-9.79436717E-05 10 23-4.85871618E-05 2.86786194E-05-2.67835537E-05-3.25154462E-04 2.35965101E-04 10 24-2.52989977E-04 1.58255304E-04 1.14359315E-05 3.32201278E-04-1.39786820E-03 10 25 1.52270588E-03 1.50922572E-04 1.04187054E-03 2.95548056E-05 2.04557894E-03 -10 26-5.38170580E-05-6.46057996E-04-7.63203182E-07-9.09601117E-06-1.53410024E-06 +10 26-5.38170580E-05-6.46057996E-04-7.63203183E-07-9.09601118E-06-1.53410024E-06 10 27 3.12044326E-05-1.76456503E-05-3.34280623E-05 -11 1 3.98765774E-03-3.18800087E-04 7.68697251E-05-6.05173075E-05 3.30042732E-05 +11 1 3.98765773E-03-3.18800087E-04 7.68697251E-05-6.05173075E-05 3.30042732E-05 11 2 6.35051833E-03-1.90470694E-03 3.34855204E-03-1.56427699E-03 9.92891959E-01 11 3 3.68646693E-02 3.64724371E-04-5.52258011E-04 2.91430801E-04-4.28280782E-02 11 4-6.37234271E-03 9.92052646E-03-4.81635948E-03-3.69854859E-03 2.29668091E-04 11 5 7.19539415E-05-1.82093862E-04 7.84126688E-05-9.04498354E-03 4.84072487E-03 -11 6-1.28210312E-05 1.00518748E-03-6.88164365E-02-5.10670196E-03 1.02272029E-03 +11 6-1.28210313E-05 1.00518748E-03-6.88164365E-02-5.10670196E-03 1.02272029E-03 11 7 2.27510373E-04 1.23723207E-04 2.17462948E-02-8.10865786E-03-7.09163818E-03 11 8 8.54325887E-04-1.36717660E-04-1.70348510E-04 4.22659312E-05 7.99932477E-06 11 9 4.69612373E-06 1.56902390E-03 6.20583155E-04 1.56516714E-05 1.38735284E-04 11 10-1.24793863E-04 2.25200305E-04 3.35380446E-05-1.28882956E-04 6.37968407E-05 11 11-8.03845816E-03-1.78046320E-03-4.53283582E-03 1.25905388E-03-3.53230917E-03 11 12-2.58601705E-03-6.83842838E-04-9.26719907E-04 2.77156357E-04 2.00689442E-02 -11 13 1.02371079E-02 4.52669348E-03-3.59667734E-05-6.13452342E-06-1.02093179E-04 -11 14 2.81574154E-06 9.70418973E-08-1.35238302E-06 6.01824172E-04-1.13125353E-04 +11 13 1.02371079E-02 4.52669348E-03-3.59667735E-05-6.13452342E-06-1.02093179E-04 +11 14 2.81574154E-06 9.70418972E-08-1.35238302E-06 6.01824172E-04-1.13125353E-04 11 15 1.20063660E-04-6.00840892E-05 1.30832038E-05 2.12462979E-04-8.20197130E-06 11 16-3.35283108E-05-1.68766573E-05-1.16715647E-03-1.50581355E-04 1.61714331E-04 11 17 4.26128511E-04-1.94180164E-07-6.17604784E-05-2.86462554E-05-7.94368932E-05 11 18 2.83918911E-05-1.02165013E-04 6.23016147E-05 2.90642990E-04-1.01528823E-04 -11 19 2.44152846E-07-2.89313334E-04-1.18563710E-05-5.69954347E-05 2.85027188E-05 +11 19 2.44152832E-07-2.89313334E-04-1.18563710E-05-5.69954347E-05 2.85027188E-05 11 20-1.00938174E-03-5.26859440E-04 2.85457510E-04-2.75426623E-04 3.31691663E-05 -11 21-1.62742740E-05-1.96864066E-04-3.07458966E-05 4.63749297E-05 3.83575070E-04 +11 21-1.62742739E-05-1.96864066E-04-3.07458966E-05 4.63749297E-05 3.83575070E-04 11 22 1.97804089E-03 1.65502142E-04 6.32605373E-04-1.89895613E-05-3.02241460E-04 11 23-3.00814900E-05 4.02467475E-05 3.96118062E-05 1.68763483E-03 3.62188748E-04 11 24-4.74792455E-04-1.54525683E-04 9.80047001E-05 1.42003105E-04 1.18528247E-04 @@ -489,49 +489,49 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 12 1-3.74783718E-02-4.02203316E-03-4.80194789E-04-1.01380322E-03 2.51281014E-04 12 2 2.28384477E-02-2.78278896E-03 9.11881903E-03-3.73317774E-03 1.63133748E-03 12 3 3.78449066E-04-2.25744315E-04-3.85393698E-05-3.11843536E-05-9.53828135E-03 -12 4-2.31552800E-03 3.98336046E-03-1.88015613E-03 9.94025463E-01 3.68154409E-02 +12 4-2.31552800E-03 3.98336046E-03-1.88015614E-03 9.94025463E-01 3.68154409E-02 12 5-6.77975418E-04-1.89125055E-05-1.46055168E-04-4.20084449E-02 1.21937884E-02 12 6 5.77447969E-04 2.33987645E-03-3.35708232E-02-3.81856046E-03-3.88936424E-04 12 7 8.91137948E-04-3.92531555E-04 2.05665718E-02-1.62712290E-03-9.93009578E-03 -12 8 3.15447373E-03-1.45839517E-05-2.48631827E-05 1.30973449E-06-4.42344350E-06 +12 8 3.15447373E-03-1.45839525E-05-2.48631828E-05 1.30973449E-06-4.42344350E-06 12 9 7.14505620E-06 2.26049627E-04 1.06476963E-04 6.20707150E-05 3.84751738E-05 -12 10 3.47956622E-04 3.55558969E-04-5.92951698E-06-1.03754828E-04 4.14196420E-05 -12 11-8.75397241E-03-5.92317418E-03-2.40229217E-03-4.04158891E-04 7.96470519E-05 +12 10 3.47956622E-04 3.55558969E-04-5.92951697E-06-1.03754828E-04 4.14196420E-05 +12 11-8.75397241E-03-5.92317418E-03-2.40229217E-03-4.04158891E-04 7.96470518E-05 12 12-4.11482755E-04-1.46513080E-04-4.60068325E-06 6.92454482E-06 4.82811107E-03 -12 13 4.62559748E-03 2.07032376E-03 9.31516956E-05 5.05572775E-06 2.97789470E-05 +12 13 4.62559748E-03 2.07032376E-03 9.31516955E-05 5.05572775E-06 2.97789470E-05 12 14-2.60699178E-05-5.08327755E-05 9.86374306E-06-8.24635938E-04 4.96282220E-05 -12 15-1.09069692E-04 6.07347366E-05 4.40974149E-07 6.42564350E-06 8.59068063E-06 +12 15-1.09069692E-04 6.07347366E-05 4.40974148E-07 6.42564350E-06 8.59068063E-06 12 16 2.38888698E-06 1.87653734E-06-1.02417286E-04-5.73528522E-05 9.66612558E-06 12 17 3.79663692E-05-1.10659081E-05-1.63794479E-04-4.07186066E-06 6.04418116E-06 12 18 1.01951172E-06 1.08609237E-03 3.23797297E-04-2.83897689E-05 9.87870202E-05 -12 19-7.94435332E-06-2.22889951E-04 1.31189765E-05-3.42576716E-05 1.54925171E-05 -12 20-4.23365313E-04 1.89456795E-03-5.91613886E-04 6.41720750E-04-3.52981152E-06 -12 21-5.37490723E-05-8.71560533E-06 2.47119670E-05-5.93771520E-07 3.40917484E-04 +12 19-7.94435322E-06-2.22889951E-04 1.31189765E-05-3.42576716E-05 1.54925171E-05 +12 20-4.23365313E-04 1.89456795E-03-5.91613886E-04 6.41720750E-04-3.52981151E-06 +12 21-5.37490723E-05-8.71560533E-06 2.47119670E-05-5.93771521E-07 3.40917484E-04 12 22 4.68290035E-04-8.25275982E-05-6.36667859E-05-1.03636250E-05-1.55559225E-04 12 23-1.79242546E-05 3.23918427E-05 2.28702192E-05 1.27228622E-03 4.96923925E-04 12 24-2.84449302E-04-2.56205764E-05-7.61466719E-05 1.33602080E-04 9.24065708E-05 12 25 1.61766473E-03-8.08610137E-05-7.64887196E-04-1.40610881E-03 1.37788769E-03 12 26 1.14727694E-04 1.95837559E-03-4.90453223E-06 2.56248255E-05-9.85706209E-06 -12 27 1.09738822E-05-1.64473441E-05-6.61772835E-06 -13 1 3.42577648E-05-2.40425274E-05 3.28149974E-05-1.30205470E-05 2.42747073E-05 -13 2-5.03826784E-04 1.35803030E-04 1.78642465E-05 2.57090115E-07 1.19775386E-04 -13 3-4.32788385E-05 4.12597900E-05-1.19445101E-05-1.81433404E-05 6.45900637E-05 -13 4 8.51046156E-04 7.91176330E-05 1.08695818E-04 1.41232369E-05-7.48797457E-07 -13 5 1.63500009E-05-4.68502721E-06 9.92258489E-06-2.16549814E-04-6.32310592E-07 -13 6-9.97150475E-05 3.67153355E-05 3.31900535E-05-3.90736920E-05 2.44194070E-05 -13 7 2.53267656E-05 7.71547838E-06-3.73296187E-04 2.30859377E-04-3.17501383E-04 +12 27 1.09738822E-05-1.64473441E-05-6.61772836E-06 +13 1 3.42577652E-05-2.40425274E-05 3.28149974E-05-1.30205470E-05 2.42747073E-05 +13 2-5.03826784E-04 1.35803030E-04 1.78642465E-05 2.57090111E-07 1.19775387E-04 +13 3-4.32788384E-05 4.12597900E-05-1.19445101E-05-1.81433404E-05 6.45900636E-05 +13 4 8.51046156E-04 7.91176330E-05 1.08695818E-04 1.41232376E-05-7.48797427E-07 +13 5 1.63500009E-05-4.68502721E-06 9.92258489E-06-2.16549814E-04-6.32310571E-07 +13 6-9.97150475E-05 3.67153355E-05 3.31900530E-05-3.90736920E-05 2.44194070E-05 +13 7 2.53267656E-05 7.71547838E-06-3.73296187E-04 2.30859377E-04-3.17501384E-04 13 8 1.31008506E-04 9.95341361E-01 3.79363764E-02 2.12797158E-04 1.00152127E-05 13 9-7.09867291E-05-3.61987048E-02-2.92554004E-03-2.30580912E-04-1.07586946E-03 -13 10 3.61681462E-05-1.51462096E-06 1.30236230E-05-2.89747686E-05-7.29910236E-06 -13 11-6.00139089E-06 8.73403088E-04 9.25630204E-04-2.13024783E-04-7.49732912E-05 +13 10 3.61681461E-05-1.51462096E-06 1.30236230E-05-2.89747686E-05-7.29910235E-06 +13 11-6.00139091E-06 8.73403088E-04 9.25630204E-04-2.13024783E-04-7.49732912E-05 13 12-2.70714042E-04-1.07584635E-04-3.36738087E-05-9.80775389E-05 2.62912096E-03 -13 13-2.58469762E-03 4.61112858E-04-1.54153638E-04-1.24331600E-06-1.22682558E-05 -13 14 7.72298821E-07 1.33454169E-05 2.04580532E-06 1.06853307E-04-8.10514452E-05 +13 13-2.58469762E-03 4.61112858E-04-1.54153638E-04-1.24331599E-06-1.22682558E-05 +13 14 7.72298822E-07 1.33454169E-05 2.04580532E-06 1.06853307E-04-8.10514452E-05 13 15-7.35963877E-05-3.33989405E-05 1.20257444E-06-1.01058865E-04 2.87796194E-05 -13 16 1.82976571E-05 9.76826579E-05-5.40056296E-04 7.37942795E-04-5.93382424E-07 +13 16 1.82976571E-05 9.76826579E-05-5.40056296E-04 7.37942795E-04-5.93382427E-07 13 17-1.24283608E-04-1.49020287E-06 2.39782335E-05-6.37700097E-05 5.11849224E-05 13 18-2.38547021E-05 4.65804301E-05 2.35953219E-04-2.35252651E-04 9.34034238E-05 -13 19 1.49723767E-06-1.10473810E-04 2.90497535E-05 1.97298134E-05-1.49072376E-05 +13 19 1.49723753E-06-1.10473810E-04 2.90497535E-05 1.97298134E-05-1.49072376E-05 13 20 7.84864912E-04 2.87201283E-04 6.65380750E-04-5.27574745E-05-6.21589464E-04 13 21-1.35405472E-03 8.02037770E-04 9.05679517E-05 2.57172942E-04 8.97549397E-03 13 22-6.89143073E-03 1.86727790E-05 1.83551632E-04-2.90992186E-06-1.63009234E-04 @@ -545,9 +545,9 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 14 3 6.94986219E-03-2.55123453E-03-2.63877398E-03 5.44176873E-04-3.32501042E-02 14 4-8.56339135E-03 1.67831950E-02-7.32303154E-03-3.76893825E-04 2.78186973E-03 14 5-5.16175070E-04-7.03552624E-05-1.07937263E-04-3.00319292E-02 1.51811413E-02 -14 6 7.11537152E-03 8.22116094E-04-6.77924451E-04 6.50283485E-04-7.72662224E-04 +14 6 7.11537152E-03 8.22116094E-04-6.77924451E-04 6.50283484E-04-7.72662224E-04 14 7-4.33645753E-04 1.71297235E-05 2.01235980E-02-7.88777555E-03-9.79571342E-03 -14 8 1.62676534E-03-3.35596734E-03 6.06293743E-03 4.67126680E-03 1.08330986E-04 +14 8 1.62676535E-03-3.35596734E-03 6.06293743E-03 4.67126680E-03 1.08330986E-04 14 9 7.74559190E-04 2.46704013E-03 2.61522789E-03 1.10231998E-03 2.00647179E-04 14 10-1.84186223E-02 3.48616563E-02-1.24657713E-02-1.71527084E-02 2.93457065E-03 14 11 8.25938286E-03-4.05147942E-02-3.67188373E-02 4.11346304E-03-1.71157784E-02 @@ -568,10 +568,10 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 14 26 4.48746888E-04 2.71704136E-03 4.19705960E-04 3.48403915E-03 9.11755859E-04 14 27 1.51985022E-04 8.15725925E-04 1.45537438E-04 15 1-4.15731021E-04 2.80977794E-03-1.16432805E-03 1.97071192E-03-7.34556325E-04 -15 2-4.37006567E-03 2.82411112E-03-3.29195782E-03 3.81852733E-04-1.04374752E-02 +15 2-4.37006567E-03 2.82411112E-03-3.29195783E-03 3.81852734E-04-1.04374752E-02 15 3 2.11565790E-02-1.09056982E-02-1.05784079E-02 2.07052880E-03-5.14741421E-03 15 4-1.95448385E-02 1.04300975E-02-5.69966032E-03-6.85542751E-04 1.93768295E-03 -15 5-1.54795889E-03-1.15856529E-04-3.16567763E-04 3.47147932E-03 8.32167108E-04 +15 5-1.54795889E-03-1.15856529E-04-3.16567763E-04 3.47147932E-03 8.32167107E-04 15 6 1.51209197E-04 8.05630541E-04-1.44263035E-03 4.28029329E-03-3.04336905E-03 15 7-1.11060498E-03-8.33840451E-05 1.27414010E-02-3.49069483E-03 1.70501436E-03 15 8-2.34833727E-03-1.50822784E-02 2.66756339E-02 2.22721176E-02 1.15805685E-03 @@ -586,16 +586,16 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 15 17-3.83691078E-02 3.56518835E-02-7.72761374E-02-2.25009258E-02 2.01137520E-02 15 18-1.29913079E-02-8.78733944E-02-1.71325877E-02 8.82507609E-03-6.47223322E-03 15 19 2.84407557E-02-6.17611790E-02 1.05495914E-02 3.01915500E-02-7.48315371E-03 -15 20-4.83306611E-03-2.02242173E-02 2.17792526E-03-5.63400760E-03-1.04337119E-01 +15 20-4.83306610E-03-2.02242173E-02 2.17792527E-03-5.63400760E-03-1.04337119E-01 15 21 2.14314549E-01 8.51803843E-02 2.88162100E-03 1.03831936E-02 1.31425314E-02 15 22-2.51580462E-02 1.48583070E-03-2.36167479E-03-1.60631656E-01 3.43231926E-01 15 23 2.99559186E-02 2.57281284E-02 1.03861503E-01 3.94907167E-01 2.80013587E-02 -15 24 1.91305782E-02 6.82780390E-02-2.31022011E-02-4.48919319E-04-6.89362099E-04 -15 25-1.95460251E-03 2.64837913E-03-4.85433931E-03-1.51020384E-06-1.24703428E-03 -15 26-4.66145846E-05-2.14989896E-03 3.77160511E-03-3.00582826E-03 4.06746904E-03 +15 24 1.91305782E-02 6.82780390E-02-2.31022011E-02-4.48919318E-04-6.89362099E-04 +15 25-1.95460251E-03 2.64837913E-03-4.85433931E-03-1.51020382E-06-1.24703428E-03 +15 26-4.66145847E-05-2.14989896E-03 3.77160511E-03-3.00582826E-03 4.06746904E-03 15 27-1.00851759E-03 3.72722081E-03-1.11686163E-03 16 1 1.36845649E-03-3.93968437E-03 2.48805609E-03-1.44820654E-03 1.17460958E-03 -16 2-1.41781860E-02-2.02818823E-04-6.49844943E-03 1.77362100E-03 1.05943376E-02 +16 2-1.41781860E-02-2.02818824E-04-6.49844943E-03 1.77362100E-03 1.05943376E-02 16 3-2.22757210E-02 9.91573505E-03 1.07356353E-02-1.88711980E-03 1.58911215E-03 16 4 2.01733726E-02-4.23941992E-03 5.89264218E-03 1.20094342E-03-3.30649010E-03 16 5 1.86618489E-03-1.32741690E-04 4.56236404E-04 4.57839357E-03-5.04804231E-03 @@ -645,7 +645,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 17 22 6.29848016E-04 5.71115524E-03 5.14876533E-03-2.04277195E-02 4.25397009E-02 17 23 6.24361019E-03 4.20954024E-03 8.89736333E-03 6.89288198E-02 9.78583517E-03 17 24 1.67728294E-03 7.84184842E-03-8.27696189E-02 4.14092747E-03 2.20608504E-03 -17 25 1.11199348E-03 4.38108031E-04-6.08642673E-03-1.45710085E-04-9.59796288E-05 +17 25 1.11199348E-03 4.38108031E-04-6.08642673E-03-1.45710085E-04-9.59796287E-05 17 26 1.98650715E-04 9.85787191E-04-2.43104811E-04-3.88864959E-03-6.23633304E-04 17 27 6.28419456E-04-2.14415498E-04 3.38117064E-04 18 1-9.19886084E-02 1.78863963E-01-3.96133181E-02 4.45416538E-02-2.39936420E-02 @@ -671,7 +671,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 18 21-4.52619988E-02-5.02166589E-03 1.35462750E-02 5.25512320E-02-1.86443843E-02 18 22-3.40331812E-03-2.81294247E-03-7.56582645E-03 3.24904429E-02-7.49184085E-02 18 23 5.31129503E-02-1.00955313E-02-2.82030412E-02-8.38115565E-02 2.68900898E-02 -18 24-4.08178112E-03-1.27830571E-02-1.55087249E-02-8.59716676E-04 3.39533853E-02 +18 24-4.08178112E-03-1.27830571E-02-1.55087249E-02-8.59716675E-04 3.39533853E-02 18 25 3.38521476E-03 3.14363043E-02 2.97974677E-03 3.16419766E-02 5.19176780E-03 18 26 3.22875065E-02 5.58933355E-03-6.29475592E-03-7.42377847E-04-4.22109203E-03 18 27 1.65362514E-03-6.34515811E-03-1.21570100E-03 @@ -703,20 +703,20 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 19 26 6.22796545E-02 1.21941726E-02 2.86280421E-02 4.51389271E-03 2.49704501E-02 19 27 1.00976332E-03 2.94706411E-02 5.76550416E-03 20 1-9.75173191E-02 1.95637787E-01-1.81325101E-02 1.70506563E-02-1.01124849E-02 -20 2 1.34601947E-01 6.51141064E-03-3.08198790E-03 1.19761214E-03 9.22241909E-02 +20 2 1.34601947E-01 6.51141065E-03-3.08198790E-03 1.19761214E-03 9.22241909E-02 20 3-1.85706525E-01 1.65690094E-02 3.26901004E-02-7.83237488E-03-1.19445471E-01 20 4 5.33505772E-03-1.03973377E-02 6.64209617E-03-5.63281147E-02 1.12659075E-01 -20 5-1.75021603E-02-5.61968203E-02 1.56596382E-02 8.05030122E-02 3.93974314E-04 +20 5-1.75021603E-02-5.61968203E-02 1.56596382E-02 8.05030122E-02 3.93974312E-04 20 6-1.78997263E-03 1.00909648E-03 2.65650709E-02-5.37772784E-02 6.44907363E-02 20 7-2.40215110E-02 2.16170950E-02-4.19945504E-02 4.00107886E-03-1.21172662E-03 -20 8 9.72881849E-04-9.48761362E-02 1.83663344E-01 4.34779280E-02 1.48370371E-04 +20 8 9.72881848E-04-9.48761362E-02 1.83663344E-01 4.34779280E-02 1.48370371E-04 20 9 5.98757598E-04 1.59885358E-01 3.42781234E-03 1.23175781E-03 3.88428659E-04 20 10-5.75694823E-02 1.16898114E-01 6.85918097E-02-4.47705495E-02 2.91346161E-02 20 11 7.68942508E-02 1.72320542E-02 3.00585560E-03 4.80722733E-03 7.37896808E-02 20 12-1.55191699E-01 2.30122611E-02-8.30028124E-02 4.04664714E-02-1.08463037E-01 20 13-1.01917532E-02-2.10324208E-02 5.36173438E-04 1.67977809E-02-3.89325922E-02 20 14 1.59427709E-02 5.20647901E-03 2.09760291E-03-4.07653719E-02 5.21649459E-03 -20 15 2.49307509E-03 6.71315334E-04 3.20624687E-02-7.27632493E-02-1.22018407E-02 +20 15 2.49307509E-03 6.71315333E-04 3.20624687E-02-7.27632493E-02-1.22018407E-02 20 16 8.85304864E-04 7.72403048E-03-7.91111947E-02-5.44356262E-03-5.43693978E-04 20 17 1.03190971E-03 3.87889632E-03-9.72408849E-03 1.25169510E-02 2.54856216E-02 20 18-4.64169034E-03-7.77692383E-03 4.72994071E-03 8.89717080E-03-8.52141846E-04 @@ -730,18 +730,18 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 20 26-1.51915939E-02-2.93422401E-03 5.56544500E-02 9.38358896E-03 4.92452843E-02 20 27 2.99826636E-03 5.60028854E-02 9.29623060E-03 21 1 6.49462022E-02-1.31606973E-01-5.55074021E-02-4.60771216E-02 4.69201280E-03 -21 2-1.02472027E-01-9.69621670E-03-2.60851296E-03-4.00542999E-04-7.80101629E-02 +21 2-1.02472027E-01-9.69621670E-03-2.60851295E-03-4.00543000E-04-7.80101629E-02 21 3 1.57733815E-01-1.45232702E-02-3.44646271E-02 8.83071756E-03 1.23508812E-01 -21 4 8.23716212E-03 2.09227470E-03-1.79075349E-04 9.01020760E-02-1.81867805E-01 +21 4 8.23716212E-03 2.09227470E-03-1.79075351E-04 9.01020760E-02-1.81867805E-01 21 5 1.20733702E-02 3.15653885E-02-8.15266331E-03-1.35311744E-01-1.04523169E-02 -21 6 6.36815387E-04-2.29090150E-03 5.44437230E-03-1.11456500E-02-8.25531052E-02 +21 6 6.36815386E-04-2.29090150E-03 5.44437230E-03-1.11456500E-02-8.25531052E-02 21 7 3.92729814E-02-3.07466211E-02-1.82171914E-02-3.87045073E-03 2.83240472E-03 -21 8-1.50816251E-03-1.35887315E-01 2.62853013E-01 2.74286692E-02 3.53908581E-03 +21 8-1.50816250E-03-1.35887315E-01 2.62853013E-01 2.74286692E-02 3.53908581E-03 21 9 8.48192488E-03 2.40625261E-01-1.10502756E-03 1.76263487E-03 4.48174694E-03 21 10-3.26153331E-02 6.71567384E-02-5.90991565E-02 2.25257212E-02-2.07450565E-02 21 11 5.33038617E-02-7.45310646E-03 1.39622662E-02-7.64324680E-03-5.77511158E-02 21 12 1.23021229E-01 9.42021235E-02 2.48015261E-02 4.58293303E-03 8.34770286E-02 -21 13-4.78759817E-03 9.83093306E-03-5.35946605E-03 4.88044506E-03-1.03041011E-02 +21 13-4.78759816E-03 9.83093306E-03-5.35946605E-03 4.88044506E-03-1.03041011E-02 21 14 1.94498880E-03 3.31455797E-03-5.21140927E-04-1.42358771E-02-7.04229879E-04 21 15 3.34263235E-04-2.01215728E-04 2.51143665E-02-5.88207207E-02-2.79105277E-02 21 16 3.75138404E-03 1.09112879E-02-5.82589014E-02-1.10394559E-02 4.66100510E-04 @@ -753,13 +753,13 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 21 22-2.58989569E-02-2.44023280E-03-1.53298136E-02 3.91313625E-02-8.91330903E-02 21 23-2.17015903E-02 1.99550350E-04-1.99535134E-02-1.30514895E-01-1.06157652E-02 21 24-1.09784288E-03-1.19715685E-02-2.07010988E-02-4.62686760E-03-4.07441892E-02 -21 25-8.23084152E-03 4.63969240E-02 9.45194417E-03-5.73396303E-02-1.10878637E-02 -21 26-3.96867031E-03-5.70453038E-04 8.42002086E-02 1.53369948E-02 8.34326331E-02 +21 25-8.23084152E-03 4.63969240E-02 9.45194416E-03-5.73396303E-02-1.10878637E-02 +21 26-3.96867031E-03-5.70453037E-04 8.42002086E-02 1.53369948E-02 8.34326331E-02 21 27 1.33580832E-02 8.57974626E-02 1.71032310E-02 22 1 7.23621463E-02-1.45979477E-01-2.32216345E-02-3.38336372E-02 7.13904485E-03 22 2-1.34092292E-01-1.96110021E-03-7.88217023E-03 1.89872456E-03 2.95305131E-03 22 3-5.44635657E-03 1.10698959E-01 7.57770305E-02-3.03185970E-03 2.39529526E-02 -22 4 2.15830406E-02-6.56948435E-04 5.70065937E-03 4.81695892E-03-8.52265140E-03 +22 4 2.15830406E-02-6.56948433E-04 5.70065937E-03 4.81695892E-03-8.52265140E-03 22 5 8.15635362E-03 1.24141098E-01-4.16895060E-02 5.84000984E-03-2.69064784E-03 22 6 2.11050800E-02-7.51726542E-03-9.25678388E-02 1.90719306E-01 1.21990015E-02 22 7 2.56996521E-02-6.39874241E-03 1.42836172E-01 1.50405838E-02 2.84683736E-02 @@ -780,22 +780,22 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 22 22 1.19103478E-03-2.16413890E-03 6.13717199E-04-8.21432017E-03 2.18949698E-02 22 23-9.47865010E-02-1.54655349E-02 4.53059874E-02 1.49665683E-02-5.31358461E-02 22 24-7.33752240E-03 2.16997069E-02-1.33275752E-01-4.38472560E-02-4.83649921E-02 -22 25-1.77416371E-02 7.40954659E-04 4.29447256E-03-5.55050760E-04-7.10891577E-05 +22 25-1.77416371E-02 7.40954659E-04 4.29447256E-03-5.55050760E-04-7.10891580E-05 22 26 8.15748690E-02 2.03773900E-02-2.49352505E-02-8.16206050E-03-3.05088747E-02 22 27-1.00574139E-02-2.65082862E-02-7.70818138E-03 23 1 5.03522189E-02-1.01488357E-01 9.39980467E-02 7.18659972E-02-6.72201502E-03 23 2-9.32216633E-02 1.77037798E-02 2.80299558E-02-5.44926774E-03 7.18821850E-02 23 3-1.45957588E-01-4.16329551E-02-4.15353226E-02-4.69012905E-04-1.17587484E-01 -23 4-1.57131125E-02-2.08732137E-02 1.95221419E-04-8.27793958E-02 1.70125723E-01 +23 4-1.57131125E-02-2.08732137E-02 1.95221421E-04-8.27793958E-02 1.70125723E-01 23 5 4.20626498E-02 5.43535052E-02-1.09833248E-02 1.41061159E-01 2.96695714E-02 -23 6 1.47522691E-02-2.62635159E-04-5.32407235E-03 1.24447373E-02 1.38151651E-01 -23 7-5.67120475E-02 4.67206291E-02 1.76470878E-02 2.49579439E-02-5.69358433E-03 +23 6 1.47522691E-02-2.62635160E-04-5.32407235E-03 1.24447374E-02 1.38151651E-01 +23 7-5.67120475E-02 4.67206291E-02 1.76470878E-02 2.49579440E-02-5.69358433E-03 23 8 7.73590511E-03-6.62769442E-02 1.26407964E-01-6.08728782E-02 2.48165043E-03 23 9 1.43558827E-02 1.45549132E-01-1.21745139E-02 1.55532125E-03 4.24102472E-03 23 10 2.78072445E-02-5.60567149E-02-1.38527019E-01 3.07309631E-02-4.56117342E-02 -23 11-6.53125372E-02-8.61464592E-03-1.96753486E-02 1.76845140E-03-5.61450080E-02 +23 11-6.53125372E-02-8.61464591E-03-1.96753486E-02 1.76845140E-03-5.61450080E-02 23 12 1.24800276E-01-1.31855549E-01-7.96463945E-02-3.29176352E-02 1.03924145E-01 -23 13-9.21999381E-03-4.06133782E-02 5.13660080E-03-3.88840725E-03 7.71922912E-03 +23 13-9.21999382E-03-4.06133782E-02 5.13660080E-03-3.88840725E-03 7.71922912E-03 23 14-2.01877743E-02-9.16161223E-03-2.11017058E-03 3.09237191E-02-9.76368680E-03 23 15 1.93238166E-03-3.12194285E-03-1.51741154E-02 3.32605191E-02-2.82611423E-02 23 16 1.76877066E-03 2.54315824E-02 4.47273052E-02-1.04782000E-02 6.29131099E-04 @@ -816,9 +816,9 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 24 4-4.41146600E-02 2.34845629E-02-1.75700100E-02-8.44199815E-03 1.96927588E-02 24 5 3.12111881E-02-1.32360041E-01 5.20245985E-02 2.48692662E-02 1.22501440E-02 24 6-2.80392773E-02 1.22423883E-02 4.76088652E-02-9.71601566E-02-6.98239713E-02 -24 7 2.61465883E-02-2.42679328E-02-7.13418210E-02-2.75781004E-02-9.49094952E-04 +24 7 2.61465883E-02-2.42679328E-02-7.13418210E-02-2.75781004E-02-9.49094953E-04 24 8-5.76397984E-03-1.67593918E-02 3.29476978E-02-2.69521390E-02 9.04940928E-03 -24 9 2.27182855E-03 3.33401254E-02-8.84971887E-03-1.38356893E-03 4.10947708E-04 +24 9 2.27182855E-03 3.33401254E-02-8.84971886E-03-1.38356893E-03 4.10947708E-04 24 10 6.30239429E-02-1.31298513E-01 5.50994174E-02-1.59235694E-01 5.80189414E-02 24 11-9.35754777E-02 2.49360019E-02 1.11952434E-02-1.05065521E-03 3.09696355E-02 24 12-6.34837622E-02-9.88968272E-02 1.99741376E-01-1.05930746E-01-8.21755511E-02 @@ -842,14 +842,14 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 25 3 2.23027967E-02-7.33912408E-02-1.25570882E-01 3.98990119E-02 1.79650370E-02 25 4-7.48179630E-03-2.66776914E-02 1.15054110E-02-4.45374652E-02 9.05721695E-02 25 5-3.19986405E-03-5.64658059E-02 2.03765060E-02 4.73010394E-02 1.33154363E-02 -25 6-8.62187179E-03 6.05243068E-03 6.18864924E-02-1.30625794E-01-1.12783024E-02 +25 6-8.62187180E-03 6.05243068E-03 6.18864924E-02-1.30625794E-01-1.12783024E-02 25 7-1.10391036E-01 3.93910940E-02-1.18925110E-01-1.10374842E-02-5.64553955E-02 25 8 1.87167675E-02 3.22044122E-02-6.24554138E-02 7.37776373E-02 2.24150248E-05 25 9-5.70895798E-03-6.52759151E-02 1.88608938E-02-1.79801287E-03-1.53766311E-03 25 10 2.64371586E-02-5.64991125E-02-7.89545232E-02 1.44239194E-01-5.45630509E-02 25 11-4.59209271E-02 3.64101978E-03 2.01158708E-02-3.02761203E-03-4.04381520E-02 25 12 8.14276662E-02 1.78840096E-01 4.06541674E-02 6.15504054E-02 1.00772909E-01 -25 13 2.65906517E-02 8.17885469E-04 1.94500219E-02-5.97516049E-03 1.61257205E-02 +25 13 2.65906517E-02 8.17885470E-04 1.94500219E-02-5.97516049E-03 1.61257205E-02 25 14-6.37108201E-02-3.58071985E-02-7.88237745E-04 2.04812053E-02-2.76224748E-02 25 15-1.53275618E-02-8.00120309E-04 2.41636191E-02-5.40965384E-02 1.82491290E-02 25 16-8.45596151E-03-3.82317583E-02-7.83166020E-02 7.73400230E-03-4.44169268E-03 @@ -867,14 +867,14 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 26 1 5.29968544E-02-1.09488066E-01 4.47827983E-02-4.34795132E-02 2.85563907E-02 26 2-1.46043289E-01 1.88079495E-02-3.73927982E-02 1.98530742E-02-2.27946611E-02 26 3 4.88566593E-02-1.88276681E-01-2.12572741E-02-1.81768638E-02 8.77944354E-02 -26 4-2.80912363E-02 1.70758500E-04-1.26034524E-03-5.69062616E-02 1.17992172E-01 +26 4-2.80912363E-02 1.70758499E-04-1.26034524E-03-5.69062616E-02 1.17992172E-01 26 5 1.90726629E-01 7.60482879E-02 1.53113912E-02 1.41026508E-01 6.46108379E-02 26 6 7.74906905E-03 1.10810541E-02 3.55936348E-02-7.26601790E-02 1.24728811E-01 26 7-1.63537881E-02 3.57659673E-02-8.89673559E-02 5.48769103E-02-9.07982567E-03 26 8 1.64355151E-02 1.21083753E-02-2.12506511E-02 5.86003480E-02 1.79192053E-02 26 9 5.94060493E-03-3.08172620E-02 1.44075319E-02 6.18304475E-03 9.84583269E-03 26 10-1.98178050E-02 4.59055962E-02-1.07534336E-01-1.44763539E-01 4.05371402E-02 -26 11 5.52714068E-02 8.53048200E-03 2.27573419E-02-3.48447985E-03-2.12620042E-02 +26 11 5.52714068E-02 8.53048201E-03 2.27573419E-02-3.48447985E-03-2.12620042E-02 26 12 5.24328864E-02 2.14910783E-02 1.15930275E-01 1.42461502E-03 2.36229309E-02 26 13-6.68476570E-02 4.55109177E-02-9.93840088E-03 1.67864386E-02-3.94909692E-02 26 14 7.28923667E-02 8.68119225E-02-5.43135219E-03-5.12337828E-02 2.94821264E-02 @@ -889,7 +889,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 26 23-3.44590025E-02 1.00780856E-01 6.77890875E-02-1.62178213E-01-3.31905445E-02 26 24 5.79756004E-02 3.44792469E-02 8.70796317E-02 4.87779530E-02-1.92212126E-02 26 25-1.22972412E-02 6.63045637E-02 3.68667614E-02 1.55259550E-01 8.69018743E-02 -26 26-1.62507558E-02-5.32509149E-03-2.69400297E-02-1.23206553E-02-2.43779882E-02 +26 26-1.62507558E-02-5.32509150E-03-2.69400297E-02-1.23206553E-02-2.43779882E-02 26 27-2.18249608E-02-1.29654273E-02-4.38669328E-03 27 1-1.75021174E-02 3.71862783E-02 1.74349616E-01-2.34921064E-02 5.06484402E-02 27 2 2.01584372E-02 5.75705852E-02-8.75893342E-03 1.78994901E-02-2.13484534E-02 @@ -928,7 +928,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 28 8 8.99043967E-03-3.84690869E-02 6.67029969E-02-2.42900682E-01-3.55442508E-02 28 9-1.49574222E-01 1.74727625E-01-6.14035410E-02-1.28517924E-02-4.81852369E-02 28 10-1.16384841E-03 8.11406525E-04-2.58365768E-02 1.59886306E-02 5.71501625E-02 -28 11 1.12378141E-02 1.20175690E-04-9.12347574E-03 2.92698924E-02 3.70552068E-03 +28 11 1.12378141E-02 1.20175691E-04-9.12347574E-03 2.92698924E-02 3.70552068E-03 28 12-1.13842552E-02-4.40856192E-03 3.12630967E-02 1.14062022E-01 1.15641076E-02 28 13 3.41984727E-03 1.75986309E-02 6.25945848E-02 5.35404125E-03-1.16304710E-02 28 14-1.83988192E-02 2.66484059E-02 3.36570036E-02-2.05702991E-02-8.14225697E-03 @@ -937,9 +937,9 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 28 17 3.36145649E-02 3.83799826E-03-8.36263581E-03-1.41740213E-02-3.20682887E-03 28 18 5.80934631E-02-1.61890989E-02-8.86919844E-03-2.75446086E-03 3.61147845E-02 28 19-5.02353753E-03 1.37580045E-02-8.00598432E-03 1.96538148E-02 6.43699171E-02 -28 20 1.67402037E-03-1.35463206E-02 5.75602918E-03 3.36189940E-02 6.24779734E-02 +28 20 1.67402037E-03-1.35463206E-02 5.75602919E-03 3.36189940E-02 6.24779734E-02 28 21-1.43990374E-01 2.97178228E-01-2.96957056E-02-1.01196215E-01-1.58121362E-01 -28 22 1.67164518E-01 1.66729504E-03 1.36979334E-02 1.84172667E-02-3.87043808E-02 +28 22 1.67164518E-01 1.66729503E-03 1.36979334E-02 1.84172667E-02-3.87043808E-02 28 23-4.44095744E-02 5.89465969E-02 1.97089083E-01-7.17503342E-02-2.22965235E-02 28 24 3.05272328E-02 9.98802479E-02 1.00064056E-02 2.83263372E-03-2.69804654E-03 28 25-1.62922614E-03 8.90899954E-03 1.61306338E-03 1.26160895E-02 8.85285688E-03 @@ -953,7 +953,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 29 6-4.44861755E-02 7.53180350E-03 2.59574650E-02-5.21897497E-02-1.29157639E-01 29 7-1.77483145E-01 2.54151490E-02-5.59210244E-02-3.88312875E-02-5.03390737E-02 29 8 4.37131237E-03 1.99174887E-03-1.30615250E-03-1.19323322E-02-8.22009596E-02 -29 9-3.36207881E-02-4.67512059E-02-7.26015904E-04-3.22773520E-02-2.56716086E-02 +29 9-3.36207881E-02-4.67512059E-02-7.26015903E-04-3.22773520E-02-2.56716086E-02 29 10 6.76807630E-03-9.32598930E-03-5.95318375E-02-1.01867401E-01-1.00245873E-02 29 11-1.41266183E-01 3.81892904E-02 8.72005263E-02-2.70601554E-02 3.25949992E-02 29 12-7.46533510E-02 5.79905612E-02 6.43925633E-03-6.05417274E-02-1.17785758E-01 @@ -1002,7 +1002,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 31 1-1.10606562E-02 2.17563874E-02-6.52144430E-02-1.10844238E-01 1.69504245E-02 31 2 6.02628473E-02-6.07011052E-02-5.81265068E-02 3.87053707E-03 1.74988321E-02 31 3-3.89805635E-02-8.99757486E-02-9.06211871E-02 1.66977455E-02-1.30107591E-02 -31 4 5.64652506E-04-4.00281463E-02 1.96261673E-02 1.74646519E-02-3.61813485E-02 +31 4 5.64652505E-04-4.00281463E-02 1.96261673E-02 1.74646519E-02-3.61813485E-02 31 5 2.33906738E-02 1.02268059E-01-3.34048509E-02-3.21820986E-02 1.47481821E-02 31 6 1.28119325E-02-1.86187543E-03-1.36183077E-02 2.78742273E-02 1.35413465E-01 31 7 2.99069967E-02 1.78187832E-02 2.59417250E-02 6.61065807E-02 8.77715783E-03 @@ -1023,22 +1023,22 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 31 22 1.36180550E-02 4.47821278E-02-2.00718261E-02 7.49357447E-03-1.51464082E-02 31 23-2.69590392E-02 1.15320934E-01-1.93682230E-02-5.31430041E-02-2.34870082E-02 31 24 6.26518139E-02-1.66130311E-02-1.07598009E-01-3.78598543E-02 4.83196037E-02 -31 25 4.62991643E-02-3.77078711E-02-1.30031858E-02-7.40250493E-03-5.88571294E-03 +31 25 4.62991643E-02-3.77078711E-02-1.30031858E-02-7.40250494E-03-5.88571294E-03 31 26 6.70412400E-02 4.40947255E-02-3.02984300E-02-1.13540232E-02-1.17529575E-02 31 27-7.79384455E-03 5.77308234E-02 4.38664168E-02 32 1-4.27098575E-03 8.09740597E-03-7.09070860E-02-3.37632470E-02 4.39759344E-02 32 2 3.10902617E-02-1.75643946E-02 8.55488204E-03 2.28773085E-02 3.24091276E-03 -32 3-8.54017730E-03-7.92379644E-02-2.45896329E-02-3.87276886E-03-6.46935259E-03 +32 3-8.54017730E-03-7.92379644E-02-2.45896329E-02-3.87276886E-03-6.46935258E-03 32 4-2.04205516E-02-1.12357117E-02-7.91961649E-04 5.65457377E-03-1.23093919E-02 32 5 4.56884029E-02 6.01253509E-02 7.85584444E-03-2.75540088E-02 1.91436575E-02 32 6 3.12809145E-02-1.29134430E-03 8.84942640E-04-3.97517475E-03 8.98126598E-02 32 7 4.27473749E-02 1.15676669E-02-3.78597349E-03 2.58828634E-02 1.38161271E-02 32 8 7.10170205E-03 7.46485819E-03-1.19312298E-02 7.50306125E-02-4.11848539E-02 -32 9 8.88550441E-03-5.15539378E-02 2.93723446E-02-2.25297476E-02-1.02714213E-02 +32 9 8.88550440E-03-5.15539378E-02 2.93723446E-02-2.25297476E-02-1.02714213E-02 32 10-6.65127714E-03 1.27218864E-02 4.66464703E-02 6.07104171E-02 1.00378850E-01 32 11 4.28321945E-02-3.34377625E-03 1.34098912E-02 3.59492111E-02-4.70676723E-03 32 12 1.11590256E-02 4.69324427E-02 4.89395024E-02-5.95138531E-03 1.07302026E-02 -32 13-4.36703255E-03 2.39875466E-02-5.22442435E-03-4.57743602E-03 1.16216898E-02 +32 13-4.36703256E-03 2.39875466E-02-5.22442435E-03-4.57743602E-03 1.16216898E-02 32 14-6.93615892E-02 5.02705739E-02 2.34274668E-01 4.71542129E-03-3.45396995E-02 32 15 2.73950051E-02 1.28652450E-01-2.96194304E-02 6.28298205E-02-2.09177480E-02 32 16 4.84243429E-03 1.40734765E-01 1.22662358E-01-9.53904282E-03-3.35551853E-03 @@ -1059,7 +1059,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 33 4 1.18955477E-02 3.91994467E-02-5.93769461E-03-1.63779341E-02 3.50439950E-02 33 5-7.61070239E-02-1.12271820E-01 3.27220556E-02 6.72889967E-02-2.32482948E-02 33 6-4.29365693E-02 1.28990294E-02 6.11059471E-03-1.25326868E-02-1.34453076E-01 -33 7-2.61985614E-02-1.22632408E-02 5.13070569E-05-6.23696005E-02-3.98807628E-03 +33 7-2.61985614E-02-1.22632408E-02 5.13070564E-05-6.23696005E-02-3.98807628E-03 33 8-8.24009776E-03 1.31106159E-03-2.27400935E-03-3.51191560E-03 2.59898338E-01 33 9-3.01370383E-02-1.18495361E-02-2.40929793E-03 1.12939212E-01-9.23321292E-03 33 10-1.38123048E-02 3.11929197E-02-1.18819144E-01 7.83175836E-03 1.81443177E-02 @@ -1070,8 +1070,8 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 33 15-7.23165692E-04 5.99620817E-02 1.25181154E-02-2.75770284E-02-3.23618555E-02 33 16 1.45027367E-01-8.09434878E-02-5.28859607E-02-1.49838164E-02 7.90232902E-02 33 17-3.85511511E-02-4.00680352E-03 1.11096808E-02-7.84587795E-02 1.99663419E-02 -33 18 8.09506477E-02 1.03974629E-03-4.45825844E-02 1.27539485E-02 4.99509421E-02 -33 19 4.35195329E-03-1.57681283E-02 7.20875499E-04 1.23576571E-01 8.82423510E-02 +33 18 8.09506477E-02 1.03974628E-03-4.45825844E-02 1.27539485E-02 4.99509421E-02 +33 19 4.35195329E-03-1.57681283E-02 7.20875500E-04 1.23576571E-01 8.82423510E-02 33 20 4.07797814E-04-1.52237029E-02 6.03513316E-02 4.24737797E-02-3.27899489E-03 33 21 5.44403017E-03-1.08785323E-02 2.19707775E-01-8.55669269E-03 1.95676325E-02 33 22-4.50843908E-03 1.02676674E-01-1.99403352E-02-4.96764524E-03 1.04858389E-02 @@ -1086,11 +1086,11 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 34 4 5.72446512E-02-8.47031583E-02 4.27830597E-02 2.74246601E-02-6.06524052E-02 34 5 5.49366852E-02-2.77041859E-02 2.21007288E-02-6.88353227E-02-4.28929630E-03 34 6-4.66289324E-02 1.61571895E-02-2.86466005E-02 6.28013674E-02-1.14300642E-01 -34 7 7.21885952E-03-2.55429224E-02 7.85382692E-02 2.34617047E-03-6.42854734E-04 +34 7 7.21885952E-03-2.55429224E-02 7.85382692E-02 2.34617047E-03-6.42854732E-04 34 8 4.29637618E-04 2.51525837E-03-3.84490079E-03 4.85880777E-02 7.16746963E-02 34 9-5.00438007E-02-1.54117309E-02 2.08767537E-02 3.08832054E-02-2.78074136E-02 34 10 3.78212599E-02-8.06594688E-02-1.64828826E-01-3.34151720E-02-1.75968527E-02 -34 11-1.28644739E-01 5.54654341E-02 4.68801988E-04 1.42725805E-02-3.95779575E-02 +34 11-1.28644739E-01 5.54654341E-02 4.68801989E-04 1.42725805E-02-3.95779575E-02 34 12 8.74002504E-02 7.70676545E-02 2.45654542E-02 1.14356593E-03 1.36819219E-01 34 13-9.53826460E-03-5.87448041E-02 1.72474723E-02 2.20989656E-02-5.17419974E-02 34 14 7.36109117E-03 1.01585596E-01-1.79431946E-02-6.38868367E-02 3.72603194E-03 @@ -1111,14 +1111,14 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 35 2 2.59309625E-02-4.24444375E-02 1.84702810E-02-9.14093499E-03-1.60116280E-02 35 3 3.53128085E-02 8.92092118E-02-1.32477919E-03 3.76653822E-02 1.81502093E-02 35 4 2.49891394E-02 1.28250599E-02 1.11332442E-02-4.61424812E-03 1.00372105E-02 -35 5 9.84026654E-02 8.18711641E-02 3.21186266E-03-3.77385687E-02 5.93548345E-02 +35 5 9.84026654E-02 8.18711641E-02 3.21186267E-03-3.77385687E-02 5.93548345E-02 35 6 1.93504943E-02 1.20426040E-02 1.90146981E-03-3.07802942E-03-1.03471268E-01 35 7-9.39377462E-02 2.54641541E-02 2.08405432E-02-2.90873483E-02-5.16158799E-02 35 8 1.93890616E-02-7.38289349E-04-1.38413421E-03-1.02520899E-01-1.60407868E-03 35 9 2.63904921E-01 2.57517640E-02-3.97459944E-02-9.81416955E-03 1.09007198E-01 35 10-2.43373552E-02 4.48491448E-02-2.16401347E-02-5.81038370E-02 3.17194801E-02 35 11 1.47091437E-01-1.20389889E-01-1.11280397E-01 2.22703056E-02 1.88749872E-02 -35 12-4.39329168E-02 1.31494872E-02-5.84895683E-05 3.58078928E-02-5.06054395E-02 +35 12-4.39329168E-02 1.31494872E-02-5.84895680E-05 3.58078928E-02-5.06054395E-02 35 13 4.40305391E-02 2.61197252E-02 1.40674960E-02-3.08623378E-02 7.12562496E-02 35 14 6.38817158E-02-2.29797000E-01 8.95187803E-02 5.81203232E-02 3.89067928E-02 35 15-1.35084697E-01 5.29305283E-02-9.61478413E-03 2.04690263E-02-6.05924696E-03 @@ -1137,12 +1137,12 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 36 1-1.16659521E-02 2.81769929E-02 3.68482129E-02 1.08983065E-01 2.69835234E-02 36 2 1.09456059E-02 1.37392001E-02 3.83652490E-03 2.82543904E-02 1.40962023E-02 36 3-3.00741993E-02-9.37902284E-02 4.86491523E-02 5.72905069E-02-3.98691715E-02 -36 4-3.56268981E-02 2.55532816E-02 3.80518022E-02 8.62820674E-04 5.37507854E-05 +36 4-3.56268981E-02 2.55532816E-02 3.80518022E-02 8.62820674E-04 5.37507853E-05 36 5-1.34242023E-01-4.35203690E-02 4.24046284E-02 2.74622336E-02-5.84138413E-02 36 6-9.15577963E-03 2.35345234E-02-4.68491393E-03 1.01796999E-02 6.92862464E-02 36 7 6.90263021E-02 5.74724170E-02 5.90865773E-03 1.42100694E-02 3.81987102E-02 36 8 2.35628779E-02-2.34375055E-03 5.26241496E-03 8.28003924E-02 5.75461584E-02 -36 9 1.96350738E-01 3.87412779E-02 5.96499100E-02 2.60781327E-02 8.12561915E-02 +36 9 1.96350738E-01 3.87412778E-02 5.96499100E-02 2.60781327E-02 8.12561915E-02 36 10 1.65417792E-02-3.19055246E-02-3.81917379E-02 3.45254225E-02 5.57492606E-02 36 11-8.48248393E-02 1.42673558E-02 7.13255209E-02 2.75731183E-02-1.75393508E-02 36 12 4.44294342E-02-8.44145150E-02 4.76767549E-02 1.15139482E-01 2.60957310E-02 @@ -1163,16 +1163,16 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 36 27 7.42445041E-02-8.12612760E-02-7.05911001E-02 37 1-5.02409468E-03 8.63717747E-03 7.35084143E-02 3.74613360E-03 3.23143804E-02 37 2 8.67127380E-02-2.32671066E-02 2.67619467E-02-4.64348323E-03 7.42071528E-03 -37 3-1.60753156E-02-4.31411395E-02 6.47363099E-02-5.93923582E-04-5.73900679E-02 +37 3-1.60753156E-02-4.31411395E-02 6.47363099E-02-5.93923581E-04-5.73900679E-02 37 4-3.27205122E-02 3.04132781E-02-1.43236051E-03-5.71968549E-03 1.78075693E-02 -37 5-1.59795207E-01 3.34995429E-02-2.65858048E-02-8.95973969E-03-2.95497830E-02 +37 5-1.59795207E-01 3.34995429E-02-2.65858048E-02-8.95973970E-03-2.95497830E-02 37 6 6.84177789E-03 1.95957662E-03-1.18640623E-02 2.67201267E-02 3.20516434E-02 37 7-8.80105589E-02 6.00030242E-02 6.69467021E-02-5.12684636E-03-3.30600628E-02 37 8 2.27714233E-02-5.10796640E-03 9.68913149E-03 1.96299935E-01-1.23622405E-01 37 9-1.84583687E-01 4.93488637E-02 9.04087347E-02-6.39583742E-02-8.31957714E-02 37 10-2.60304681E-03-6.56270389E-04-1.11228272E-01-8.73064301E-02 3.07471381E-02 37 11 6.91750088E-02-1.57035738E-01-9.32422265E-02 1.19036242E-02-7.51446019E-03 -37 12 2.13833730E-02-1.42064065E-01-6.95248603E-03 2.25515149E-02-6.09029853E-03 +37 12 2.13833730E-02-1.42064065E-01-6.95248603E-03 2.25515149E-02-6.09029852E-03 37 13-2.02731534E-03 3.50579499E-02 1.73275798E-02-2.30179273E-02 5.24804455E-02 37 14 6.55582734E-02-1.84821360E-01 6.03755461E-02 4.33944213E-02 3.80213598E-02 37 15-1.09575378E-01 3.50575960E-02-1.19006653E-02 2.59265633E-02 1.48382607E-02 @@ -1217,7 +1217,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 38 27-2.08898210E-02 1.49495226E-01 1.10266611E-01 39 1-7.58758035E-03 1.42204557E-02 1.78793527E-01-3.08757365E-02-1.11729504E-01 39 2 2.70193612E-02 6.29482585E-02-2.66855317E-02-6.75842111E-02 6.51903059E-03 -39 3-1.87449406E-02-1.44520265E-01-4.46754267E-02-1.74353338E-01 9.83777615E-03 +39 3-1.87449406E-02-1.44520265E-01-4.46754267E-02-1.74353338E-01 9.83777616E-03 39 4-3.89959656E-02-4.74936218E-02-8.53807984E-02-5.02245356E-04 4.59015047E-03 39 5-1.60393636E-01-4.13079880E-02-1.83831718E-01 2.87323405E-03-4.83407826E-02 39 6-2.51333895E-02-9.65182168E-02-4.70498045E-03 9.11272988E-03 2.04251451E-01 @@ -1243,7 +1243,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 39 26 4.97325887E-02 4.18150685E-02-5.84354765E-02-5.00896563E-02 8.26380967E-02 39 27 6.86094173E-02 5.26118722E-03 5.02500915E-03 40 1 1.00323878E-03-7.07558478E-03 3.60717881E-02-1.82731728E-01 7.85122102E-02 -40 2 8.06560154E-04 1.59838145E-02-7.86090450E-02 3.74859055E-02 9.44738914E-04 +40 2 8.06560152E-04 1.59838145E-02-7.86090450E-02 3.74859055E-02 9.44738914E-04 40 3-7.46454143E-03-1.82047551E-02 1.45893956E-01-4.94984643E-02 1.43054995E-02 40 4-1.18842184E-02 4.07051624E-02-5.08242556E-03-3.21693566E-04 1.57560331E-03 40 5-4.50457340E-02 1.98161177E-01-7.01677922E-02 7.52360940E-03-1.95739161E-02 @@ -1263,7 +1263,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 40 19 1.19630369E-02-2.29745703E-02-1.00838624E-03-1.24215430E-01 5.96555086E-02 40 20-4.65757084E-02-2.46611360E-02 1.00620081E-02-5.20322285E-03 1.73912327E-03 40 21-9.03868472E-03 1.28003514E-02 1.74895847E-01-3.34664516E-02 1.34570975E-02 -40 22 6.49913822E-04 1.01377625E-01-3.77806604E-02-9.63416584E-04 2.59331312E-03 +40 22 6.49913822E-04 1.01377625E-01-3.77806604E-02-9.63416583E-04 2.59331312E-03 40 23-3.10822584E-02 1.66546958E-02-3.66189980E-02-1.05442612E-02-2.19061711E-02 40 24-1.66725834E-04-2.61448008E-02-4.55635519E-02-3.22508759E-02 1.37142774E-01 40 25 1.08105380E-01 1.11588120E-01 1.13241517E-01-3.37468125E-02-3.08949678E-02 @@ -1281,7 +1281,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 41 10-3.78557135E-03 9.92511974E-03 1.55460760E-01-4.06776691E-02-8.36749133E-02 41 11-1.35962141E-02 3.68780018E-02-7.33699611E-02-5.63846513E-02-8.80884492E-04 41 12 7.92022890E-03-1.30069790E-01-2.54616624E-02-7.80109561E-02 1.84599239E-02 -41 13 5.72024500E-02 4.21387471E-03-1.58509539E-02 4.23380165E-04-4.49561834E-04 +41 13 5.72024500E-02 4.21387471E-03-1.58509539E-02 4.23380165E-04-4.49561833E-04 41 14-2.97818770E-02 1.20179885E-02 3.33096147E-03 1.12993801E-03-1.51268357E-02 41 15 9.04559979E-03-8.58277983E-04-1.44186096E-02 3.53193766E-02 4.34398133E-02 41 16 1.34309053E-01 1.16891727E-01 1.14127899E-02 2.51704182E-02 8.64460146E-02 @@ -1290,7 +1290,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 41 19 9.82786962E-03-2.00140908E-02-1.15316919E-02-4.48977761E-02 2.45847149E-02 41 20-6.75040840E-02-1.70305506E-02-1.67069001E-02 2.01050503E-02-1.11369600E-02 41 21 1.96174778E-02-6.04159416E-02 3.25661359E-02-1.28193255E-01 4.14078834E-02 -41 22 4.65155400E-02 4.42837362E-02 3.63049250E-02 3.32784058E-02-8.21160091E-02 +41 22 4.65155400E-02 4.42837362E-02 3.63049250E-02 3.32784059E-02-8.21160091E-02 41 23 1.90752604E-01 6.94075388E-02 2.26940597E-01-7.83774449E-02 1.31547287E-01 41 24 3.87643870E-02 1.59606359E-01-3.44004346E-02-2.70813295E-02-5.35295620E-02 41 25-4.84028098E-02-4.81930237E-02-6.52655664E-02 1.00774383E-01 9.42123291E-02 @@ -1312,7 +1312,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 42 14 9.27256815E-02-1.25617414E-01-3.81851191E-01 5.37292075E-04 6.60554832E-02 42 15-8.85345447E-02-2.69157666E-01 1.32183081E-03-1.54167850E-03-1.03094074E-02 42 16-1.23485549E-02-1.19738859E-03-1.81262260E-02-3.83415792E-03-9.01335236E-03 -42 17 5.29041144E-03-2.59146540E-04 5.70094015E-04-1.25488516E-01 1.60003354E-01 +42 17 5.29041144E-03-2.59146539E-04 5.70094015E-04-1.25488516E-01 1.60003354E-01 42 18 4.39435815E-01-1.36826401E-03-9.90585508E-02 1.23657732E-01 3.42113874E-01 42 19 3.91737861E-04-1.34009235E-03 3.18375105E-02-4.63496953E-02-1.14670529E-01 42 20 2.25758499E-03 1.31044637E-02-1.94122381E-02-6.67362625E-02 2.64673414E-03 @@ -1321,13 +1321,13 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 42 23-5.89603856E-03 4.90602240E-02-4.30764538E-02 1.71097006E-02-1.74423988E-03 42 24 3.81880943E-02-3.20607217E-02-2.14176850E-03-1.19034757E-03 6.81355466E-03 42 25 8.15428736E-03 3.98901479E-03 7.11114329E-03-1.52608505E-03-2.58903372E-03 -42 26-5.74491579E-03-5.84061487E-03-1.39716266E-04 4.78105569E-03 3.50769711E-04 +42 26-5.74491579E-03-5.84061487E-03-1.39716265E-04 4.78105569E-03 3.50769711E-04 42 27 2.39179636E-03 2.05358020E-03 9.85507228E-03 43 1 6.88988766E-03-1.31928168E-02 2.89234549E-02-5.50271232E-02 1.72302874E-02 43 2-6.56627181E-02 3.65230449E-02-5.80680514E-02 1.98047346E-02 2.03125057E-02 43 3-3.88243688E-02 9.65961004E-02 9.97525348E-02-3.81891978E-02-1.23816348E-01 43 4 2.24591208E-02 3.52111063E-02-3.21008754E-02 9.70242939E-04-3.07377569E-03 -43 5 1.66252169E-02 3.52530632E-02-4.74506729E-02 2.31853872E-02-9.44328264E-04 +43 5 1.66252169E-02 3.52530632E-02-4.74506729E-02 2.31853872E-02-9.44328266E-04 43 6 5.20674752E-03-2.72873809E-02-1.01393213E-02 2.08880514E-02-4.78969697E-02 43 7-6.75935846E-02-3.22857725E-02 5.69996816E-02-3.72753363E-02-2.69370532E-02 43 8-2.52567242E-02-3.94227434E-04 2.77607216E-03 1.16305547E-02 2.37313213E-03 @@ -1353,7 +1353,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 44 1 7.27987364E-03-1.29639362E-02-3.12129069E-02 2.73637785E-02-9.32122168E-03 44 2-3.27730842E-02-7.90418094E-02-2.05000631E-02-3.47950098E-03 4.87839147E-03 44 3-1.11072156E-02 8.10563136E-03 3.70884565E-02-2.33965571E-02 1.74583970E-02 -44 4 1.92670384E-02 3.05395001E-03-8.13832012E-03-1.04334428E-03 7.29917423E-04 +44 4 1.92670384E-02 3.05395001E-03-8.13832012E-03-1.04334428E-03 7.29917422E-04 44 5 1.20801708E-02 1.13917872E-03-1.28009838E-02 5.02766164E-02 3.16817964E-03 44 6-1.88716199E-02-3.78556331E-03 5.23240316E-03-1.00884357E-02 6.85488242E-03 44 7-8.62323180E-04-2.24439535E-02-3.57541117E-02 1.48250523E-02 6.99377210E-03 @@ -1377,7 +1377,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 44 25 4.40007629E-02 2.52784859E-02 3.36707846E-02 1.20759716E-02 9.90678075E-03 44 26-2.79468823E-03-3.36154242E-03 1.74300836E-02-3.34331940E-03-9.71784488E-03 44 27-2.30857821E-04 8.17379541E-03 6.84844085E-03 -45 1 7.07890108E-05 2.31645254E-03-3.34154167E-02 2.08202881E-02 3.79461755E-02 +45 1 7.07890107E-05 2.31645254E-03-3.34154167E-02 2.08202881E-02 3.79461755E-02 45 2-5.82158319E-03-2.54472720E-02 7.40278811E-03 2.60699971E-02 5.63847976E-03 45 3-1.96853730E-02 3.91197713E-02 8.66326070E-03-4.53665887E-02-1.78225733E-02 45 4 9.07895952E-03 1.09712674E-02-2.86900858E-02-5.20012151E-04 1.18475522E-03 @@ -1387,7 +1387,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 45 8 2.64688201E-03-2.66623540E-02 4.34704535E-02 1.66419532E-01 2.64057270E-02 45 9 1.15927355E-01 2.35297055E-01 1.20588261E-01 2.23550805E-02 9.95513519E-02 45 10 7.38969042E-03-2.30052953E-02 3.30816078E-02 1.82391650E-02-2.61793153E-03 -45 11-5.13571876E-02 7.17610287E-03 6.70765821E-03 9.66978252E-03-1.81124589E-03 +45 11-5.13571876E-02 7.17610287E-03 6.70765820E-03 9.66978252E-03-1.81124589E-03 45 12-8.60532205E-03-2.82050193E-02-4.47820175E-02-8.47475936E-02 5.20689654E-02 45 13 1.52945317E-02-2.26091940E-02-3.22807491E-02-4.12284358E-04 2.34018053E-03 45 14 1.03507717E-01 5.68492078E-02-5.52044243E-04-5.86172138E-03 7.19744821E-02 @@ -1401,8 +1401,8 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 45 22 1.60023462E-01-3.38715061E-02-1.30968333E-01 1.77118948E-02-2.05957952E-02 45 23 7.15264542E-02-3.72666640E-02-1.83297143E-01-2.18771613E-01 8.59203818E-02 45 24-4.04676668E-02-1.92163075E-01-2.13316278E-04-1.84446922E-02-9.25580800E-03 -45 25 4.27857979E-04-6.88274720E-03-9.94603117E-03 9.68047700E-03 9.53287648E-03 -45 26-8.50672455E-03-1.36047330E-02-4.85535920E-02-7.31218392E-02 2.13338354E-02 +45 25 4.27857980E-04-6.88274720E-03-9.94603117E-03 9.68047700E-03 9.53287648E-03 +45 26-8.50672455E-03-1.36047329E-02-4.85535920E-02-7.31218392E-02 2.13338354E-02 45 27-3.21883515E-02-5.06394068E-02-6.92829859E-02 46 1-7.13428085E-04 1.45056356E-03-3.91803875E-02 7.07102315E-02 1.97859872E-01 46 2 8.16705152E-03-2.72464509E-02 4.88670155E-02 1.26011223E-01-2.66443077E-03 @@ -1421,9 +1421,9 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 46 15-6.64536954E-02-1.42056659E-01 1.79518081E-03-5.05619425E-03-1.72700962E-02 46 16 4.23519888E-02-2.08582194E-02-3.36073739E-03-9.58823538E-03 2.92032953E-02 46 17-1.45442838E-02 1.25165342E-03-2.49660972E-03-4.87068041E-03-2.45521650E-03 -46 18-2.28287568E-02-1.21139860E-02-5.79629782E-03-8.12816492E-05-1.72970822E-02 +46 18-2.28287568E-02-1.21139860E-02-5.79629782E-03-8.12816493E-05-1.72970822E-02 46 19-1.46843452E-03 4.15024691E-03 2.88238007E-03 6.80203822E-03-6.24083072E-03 -46 20 6.06162894E-03-3.34259177E-03-1.10070749E-02-1.25781000E-02 4.62951057E-03 +46 20 6.06162895E-03-3.34259177E-03-1.10070749E-02-1.25781000E-02 4.62951057E-03 46 21-1.27661664E-02-1.56385504E-02 2.11972879E-02 1.75478191E-02-1.51108176E-02 46 22-8.92757620E-03 1.52506887E-03 3.35962886E-03-5.97214198E-03 1.33224878E-02 46 23-1.54056966E-02-4.51745886E-02-3.09809302E-02 2.52836092E-02-1.34568748E-02 @@ -1432,16 +1432,16 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 46 26 4.36198953E-03 5.64870256E-03 3.31664730E-03 1.15507507E-02-2.01567206E-03 46 27 1.13788195E-03-2.14920916E-03-5.39404313E-03 47 1 5.92686809E-04-2.37932910E-03 4.96454892E-02-7.79285772E-02-2.29496069E-01 -47 2-1.28324914E-02 3.78172118E-02-6.02297504E-02-1.64620452E-01-1.06454752E-03 +47 2-1.28324915E-02 3.78172118E-02-6.02297504E-02-1.64620452E-01-1.06454752E-03 47 3 3.88497723E-04-5.35891555E-02 8.01228494E-02 2.41397718E-01 2.40235833E-02 -47 4-3.10669028E-02 4.28070485E-02 1.85368635E-01 6.83389143E-05-1.70833687E-03 -47 5 6.03229631E-02-1.02740449E-01-2.89698692E-01 8.65349542E-03 3.80589639E-02 +47 4-3.10669028E-02 4.28070485E-02 1.85368635E-01 6.83389142E-05-1.70833687E-03 +47 5 6.03229631E-02-1.02740449E-01-2.89698692E-01 8.65349543E-03 3.80589639E-02 47 6-7.28925916E-02-2.09250192E-01 9.63632512E-04-2.64438425E-03 1.57690201E-02 47 7-1.61394676E-02-5.22405769E-02-1.50809631E-02 1.25382627E-02-7.65420870E-03 47 8-3.87823049E-02-4.18746494E-03 5.62805052E-03 3.77672301E-02 6.66088744E-03 47 9 1.57725534E-02 2.95762282E-02 3.75016355E-02 2.36163255E-03 7.20862694E-03 47 10 8.13827172E-04-2.86220449E-03-1.52615217E-02 2.40833622E-02 7.47706771E-02 -47 11 7.33344442E-03-4.04599335E-04 4.23056805E-02 5.72934080E-02 2.13613536E-03 +47 11 7.33344442E-03-4.04599332E-04 4.23056805E-02 5.72934080E-02 2.13613536E-03 47 12-5.93530652E-03-3.73268024E-02 1.06112623E-01 2.96768669E-01-8.21462426E-03 47 13-7.39579224E-02 5.81144850E-02 1.77707493E-01 1.48769676E-04 2.28076950E-05 47 14 1.52174824E-02-5.58299886E-03-1.85082553E-02-5.00713872E-03 1.13489524E-02 @@ -1455,7 +1455,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 47 22-5.70327793E-03-2.25199753E-03-6.79875404E-03-1.88884271E-02 4.58137542E-02 47 23-2.90127115E-02-8.01933234E-02-1.69342555E-01 5.06644056E-02-2.89925837E-02 47 24-6.16246518E-02-1.32571915E-01 3.88116399E-03 3.31307610E-03-8.16901960E-04 -47 25 9.31119728E-05 1.25977433E-03 1.12552397E-02-7.76949327E-04 6.46802324E-04 +47 25 9.31119722E-05 1.25977433E-03 1.12552397E-02-7.76949327E-04 6.46802325E-04 47 26 2.27200295E-03 2.64177066E-03-8.80667167E-03-5.55661063E-03-5.08242118E-03 47 27-5.70409606E-03-5.22325649E-03-2.52548048E-03 48 1-1.42266525E-03 1.39511215E-03 3.46588043E-02-6.89511676E-02-2.00680646E-01 @@ -1466,17 +1466,17 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 48 6-3.52220120E-02-1.02790652E-01 1.20957079E-04 6.10301717E-04-5.59655140E-02 48 7 9.39557945E-02 2.65458323E-01 1.36432875E-02-6.94389761E-02 1.06489915E-01 48 8 3.12086774E-01 1.74064898E-03-2.92491716E-03-1.48750742E-02-5.60427298E-03 -48 9-5.41492281E-03-4.72392607E-05-2.59557937E-02 1.22749134E-02-8.63621422E-03 +48 9-5.41492281E-03-4.72392616E-05-2.59557937E-02 1.22749134E-02-8.63621422E-03 48 10 5.90011943E-04 1.12590961E-03-4.23172169E-02 7.18287609E-02 2.21175586E-01 48 11-3.81890686E-02-9.43363850E-02 7.05279162E-02 2.86352223E-01 7.08328699E-04 48 12 5.04600547E-04 3.50154754E-02-7.40435493E-02-2.19962232E-01-1.14664172E-02 -48 13 8.48742617E-02-8.60687375E-02-2.21856272E-01 2.92158156E-04-4.38488186E-04 +48 13 8.48742617E-02-8.60687375E-02-2.21856272E-01 2.92158155E-04-4.38488186E-04 48 14 6.55911178E-02-8.91712346E-02-2.51891708E-01-5.17533397E-03 6.47297787E-02 48 15-8.75045178E-02-2.46164972E-01-8.13036746E-04 2.77465165E-03-1.20112318E-03 48 16 3.66727744E-03 9.81858385E-03-3.23634276E-03-3.22498717E-03-3.50247278E-03 48 17 1.43108406E-02-1.34504960E-03 2.94532533E-03 4.31163423E-02-5.37545113E-02 48 18-1.59704904E-01 1.33823553E-02 4.45177135E-02-5.54292870E-02-1.50221149E-01 -48 19 6.29042596E-04-1.06999413E-03-8.01575003E-02 1.02702572E-01 3.03797311E-01 +48 19 6.29042595E-04-1.06999413E-03-8.01575003E-02 1.02702572E-01 3.03797311E-01 48 20-1.81984734E-02-5.61576745E-02 6.83032210E-02 2.35525187E-01-1.33622189E-02 48 21 3.74629939E-02 3.93414289E-02 1.23248410E-02-5.00046352E-02 7.65719416E-02 48 22 3.13060630E-02 3.85296626E-03-2.26792918E-02 9.54882663E-03-2.06125858E-02 @@ -1486,23 +1486,23 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 48 26 7.04403041E-04 1.35039550E-03 5.55357662E-03 2.77124033E-03 4.07446082E-03 48 27 5.81362129E-03-5.86744639E-03-2.72186718E-02 49 1-1.67706265E-03 4.30176872E-03-6.46089195E-02 9.80823737E-02 2.86120777E-01 -49 2 2.97301419E-02-9.15867754E-02 1.42967153E-01 3.71243765E-01-1.78192816E-03 -49 3 5.69325201E-03-6.22233771E-02 9.72084320E-02 2.93477190E-01 7.67869991E-03 +49 2 2.97301419E-02-9.15867755E-02 1.42967153E-01 3.71243765E-01-1.78192816E-03 +49 3 5.69325201E-03-6.22233771E-02 9.72084320E-02 2.93477190E-01 7.67869990E-03 49 4-1.08703743E-01 1.42159194E-01 3.83207586E-01-2.36991664E-04 1.96292168E-04 49 5 5.60277534E-02-9.55605110E-02-2.69258709E-01-4.70440016E-03 8.08197621E-02 49 6-1.23683111E-01-3.57178474E-01 1.73109747E-04 4.11855620E-04 3.90051562E-03 -49 7-7.78217192E-03-2.22182892E-02 1.72057316E-02 8.43808115E-04-1.09576042E-02 +49 7-7.78217192E-03-2.22182892E-02 1.72057316E-02 8.43808116E-04-1.09576042E-02 49 8-3.29014891E-02 5.02819918E-03-5.57956097E-03-2.55465189E-02-4.37938009E-03 49 9-9.30323583E-03-5.35183837E-02-5.53813755E-02 1.90324935E-02-1.18935659E-02 49 10 1.89569722E-03-4.12276443E-03 8.81876572E-03-1.13714363E-02-7.48248971E-03 -49 11-6.15449598E-02-7.68676629E-03-8.10366844E-02 4.25662414E-03-6.67890925E-04 -49 12 9.13258428E-04 4.98077112E-02-1.06092155E-01-3.11657417E-01 2.58167091E-02 +49 11-6.15449598E-02-7.68676630E-03-8.10366844E-02 4.25662414E-03-6.67890925E-04 +49 12 9.13258427E-04 4.98077112E-02-1.06092155E-01-3.11657417E-01 2.58167091E-02 49 13 1.36582422E-01-1.70360077E-01-3.26556771E-01-4.29198063E-04-6.26933980E-04 49 14 5.28380307E-03-8.86869728E-03-2.81998835E-02 1.50503764E-02 3.69691928E-03 -49 15 3.27624730E-04-2.12643102E-02-1.28613326E-03 5.28545475E-03 3.37056290E-03 -49 16-1.28021038E-01 4.99703654E-02-7.62775928E-03 1.95771245E-03-1.22650845E-01 +49 15 3.27624729E-04-2.12643102E-02-1.28613326E-03 5.28545475E-03 3.37056290E-03 +49 16-1.28021038E-01 4.99703654E-02-7.62775928E-03 1.95771244E-03-1.22650845E-01 49 17 5.51208812E-02-5.03729055E-04 1.70304784E-03-3.27259560E-03 5.32332117E-03 -49 18 1.14468295E-02-3.02814362E-04 2.44402633E-03 1.49342632E-03-1.94333700E-03 +49 18 1.14468295E-02-3.02814361E-04 2.44402633E-03 1.49342632E-03-1.94333700E-03 49 19 1.47074202E-03-1.10768070E-03-1.28323714E-03 9.32995929E-04 9.94648341E-03 49 20-5.51888244E-02-2.65270657E-02-2.55784240E-03 2.07133041E-02-2.11149865E-02 49 21 4.74306651E-02 5.85991297E-02 1.36968266E-01-1.04640851E-01 1.74142946E-01 @@ -1513,13 +1513,13 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 49 26 2.76331417E-04-6.42156199E-04 2.71685101E-02 6.75558514E-02 7.63524379E-03 49 27 1.59525807E-02-2.92604937E-02-8.22262765E-02 50 1-3.98655813E-03 8.15747711E-03 8.05002755E-03-3.26580704E-02-9.00130013E-02 -50 2-3.40680386E-04 2.95896617E-02-2.65449654E-02-1.24237574E-01-9.42058272E-03 +50 2-3.40680392E-04 2.95896617E-02-2.65449654E-02-1.24237574E-01-9.42058272E-03 50 3 1.58998232E-02-3.57034300E-03-5.76979113E-02-7.43989300E-02 1.98142993E-01 50 4 5.91325795E-03-1.25254988E-01-7.61308568E-02-3.13935470E-04-5.09006309E-04 50 5-2.09062411E-02 3.04996684E-02 1.02069024E-01 1.10222040E-02-4.29547055E-02 50 6 5.77215095E-02 1.31918100E-01 4.54179091E-03-6.17412384E-03 1.54214472E-02 50 7-6.87421557E-03-1.52361083E-02-7.48975960E-02 3.36653131E-02 1.66495925E-02 -50 8-3.01686150E-02-1.20676705E-04 2.67098027E-05 4.09999592E-03 2.21568385E-03 +50 8-3.01686150E-02-1.20676705E-04 2.67098024E-05 4.09999592E-03 2.21568385E-03 50 9 1.80739485E-03-8.25542027E-03 1.42459478E-02 1.44734504E-01-4.10374889E-02 50 10 1.02858860E-02-1.90064464E-02 2.20156991E-02-3.35947925E-02 3.75940371E-03 50 11-1.86277035E-01 9.80966705E-02-1.05765050E-01 4.65173934E-02-3.48941200E-03 @@ -1532,10 +1532,10 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 50 18 1.49911694E-02-1.07397114E-02-8.91145010E-03 8.34080465E-03 3.30356846E-03 50 19 6.10882641E-04-3.04653460E-03 6.54564009E-04 4.63811547E-03 1.33641000E-02 50 20-1.18571762E-02-4.04845036E-02 2.61667996E-02-5.54334885E-03 7.02013671E-03 -50 21-2.28191340E-02-1.42523870E-02 5.33324562E-01-1.22532708E-01-3.23478071E-02 +50 21-2.28191340E-02-1.42523870E-02 5.33324562E-01-1.22532708E-01-3.23478072E-02 50 22-1.22685992E-02 4.60399049E-01-1.12897225E-01-2.16732989E-03 4.72119681E-03 -50 23-2.08820054E-02-2.18998565E-01 3.51590581E-02 6.57461054E-03-2.71120253E-02 -50 24-1.81598398E-01 2.45573413E-02 1.83197599E-03-4.65253258E-05-6.94149832E-03 +50 23-2.08820054E-02-2.18998565E-01 3.51590581E-02 6.57461053E-03-2.71120253E-02 +50 24-1.81598398E-01 2.45573413E-02 1.83197599E-03-4.65253261E-05-6.94149832E-03 50 25-1.82090963E-02 1.77597355E-03 1.63996194E-02 2.96742302E-04 4.97218406E-03 50 26 6.32436706E-03 1.43234019E-02 9.70161062E-02 3.09692066E-01 2.01937917E-03 50 27 1.35063420E-02-1.00068607E-01-3.04922005E-01 @@ -1545,11 +1545,11 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 51 4 4.88844901E-02-1.04943152E-01-2.93468603E-01-2.30914873E-03 3.77679080E-03 51 5 4.61650469E-02-7.92241572E-02-2.14681763E-01 2.71425418E-02 6.77974939E-02 51 6-1.12665306E-01-3.24273562E-01-2.98778273E-04 1.88552138E-03-5.41181419E-02 -51 7 9.71132561E-02 2.74316171E-01-3.09878175E-04-8.81689815E-02 1.59539109E-01 +51 7 9.71132561E-02 2.74316171E-01-3.09878178E-04-8.81689815E-02 1.59539109E-01 51 8 4.30624276E-01 2.07459367E-03 6.23534375E-05-5.14660269E-03 4.29968063E-03 51 9-3.29024666E-03-6.00760725E-02-3.22142849E-02 3.56622405E-02-1.08151305E-02 51 10-6.04948580E-04 3.32720133E-03-4.93023196E-02 6.71732515E-02 2.37954744E-01 -51 11-1.36656795E-02-1.54123257E-02 4.91849428E-02 3.01328007E-01-3.69368406E-03 +51 11-1.36656794E-02-1.54123257E-02 4.91849428E-02 3.01328007E-01-3.69368406E-03 51 12 1.76692684E-03 3.35792753E-04-1.14613110E-02-1.14894740E-02 6.46330812E-02 51 13 1.73969217E-03-4.71990745E-02 1.48299839E-02-5.64035338E-04 1.05478756E-03 51 14-6.91187609E-02 7.84350633E-02 2.44726001E-01 7.13492211E-03-7.62822508E-02 @@ -1567,9 +1567,9 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 51 26-4.08497408E-05-9.18230168E-03 7.67193891E-03 4.44948016E-02 2.21496042E-03 51 27 5.94378244E-03-8.06791160E-03-3.87130023E-02 52 1 2.61093083E-03-3.78728465E-03-5.53243562E-02 3.40763412E-02-2.08147292E-02 -52 2 5.24246349E-03-1.38249096E-01 1.28497013E-02-3.09631667E-02 1.02238688E-02 +52 2 5.24246351E-03-1.38249096E-01 1.28497013E-02-3.09631667E-02 1.02238688E-02 52 3-2.48603826E-02 2.05390082E-02-2.82722140E-02-1.72159980E-03-4.71083134E-02 -52 4 9.92857425E-02-1.27131525E-01 5.06272024E-02 1.69548618E-02-3.07436314E-02 +52 4 9.92857424E-02-1.27131525E-01 5.06272024E-02 1.69548618E-02-3.07436314E-02 52 5-2.88889978E-02 9.93239269E-03-2.27301488E-02-1.49574020E-01-8.62898906E-02 52 6 3.25695152E-03-3.88824759E-02 1.25603877E-02-2.03837550E-02-2.16974811E-02 52 7-1.80896528E-02 1.91924396E-02-2.17629757E-01-1.02025382E-02-3.00758494E-02 @@ -1582,13 +1582,13 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 52 14 7.65025473E-02 7.51841628E-02 6.09852129E-03-1.13352752E-01 6.35309168E-02 52 15 1.18550661E-02 2.62052634E-02 6.97323040E-03-1.07570787E-02 1.20297275E-02 52 16 9.20821744E-03 2.06917285E-02-1.15350472E-01 1.75564853E-02 1.48591843E-02 -52 17 5.72477208E-02 7.45035589E-02-1.61090434E-01 5.32766010E-02 2.72167781E-01 +52 17 5.72477208E-02 7.45035590E-02-1.61090434E-01 5.32766010E-02 2.72167781E-01 52 18-8.25186025E-02-7.87712812E-01 8.68381352E-02 4.36901758E-01-1.24376055E-01 52 19-2.64834129E-02 1.39737457E-02-6.77390271E-02 3.21925071E-02-4.98204094E-02 52 20 4.61538276E-01 1.64535984E-01 1.85525120E-01-4.39771182E-02-5.05652740E-03 52 21-2.41213992E-02 4.02014609E-03 1.56203569E-02 8.21434375E-03 1.71019400E-01 52 22 5.94356286E-02-1.00146183E-03 5.29910818E-02 9.01742577E-04-5.93111144E-03 -52 23 5.06135626E-02 2.64114600E-02-4.33789717E-04-1.47988825E-02 4.93715603E-02 +52 23 5.06135626E-02 2.64114600E-02-4.33789718E-04-1.47988825E-02 4.93715603E-02 52 24 3.16047767E-03-2.04713398E-02 1.66186915E-01 1.35997930E+00 2.64060663E-02 52 25 2.19919835E-01 1.83200459E-02 2.34278446E-01 2.85580093E-02 2.52112293E-01 52 26 1.70566739E-02 1.89372625E-01 7.73527897E-03 3.17457429E-01-6.62127687E-03 @@ -1605,7 +1605,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 53 10 6.53499864E-03-1.47588780E-02 7.03523002E-03 1.81903909E-02-1.00270035E-02 53 11 5.70664094E-02 1.41869671E-01-1.30001514E-02 2.88437126E-02 3.58431243E-02 53 12-6.97241623E-02 1.52133156E-01 1.48794311E-03 2.43517305E-02-2.22597848E-01 -53 13 2.42464165E-01 6.02265047E-02 2.77506962E-02 5.61209939E-03-1.40985880E-02 +53 13 2.42464165E-01 6.02265047E-02 2.77506963E-02 5.61209939E-03-1.40985880E-02 53 14-4.76386476E-02-6.47993175E-02 9.45708623E-03-5.43408514E-02-3.11993484E-02 53 15-6.95531792E-02 1.53082735E-02-3.41083644E-03 1.27485287E-02 3.23204230E-02 53 16-7.93752427E-03-7.68742065E-03 1.13415756E-02 2.67892478E-02-9.29724519E-03 @@ -1621,19 +1621,19 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 53 26 7.51513056E-02 9.91923754E-01 1.09317994E-02-1.16121553E-01-3.05674348E-02 53 27-3.05960786E-01 9.93806341E-03-4.34577126E-02 54 1 2.04788753E-03-1.25486412E-02 1.29697498E-02 2.39578937E-02 2.51470366E-02 -54 2 1.41731667E-01-8.03180904E-02 1.15924075E-01-5.50346133E-04-2.12476168E-02 +54 2 1.41731667E-01-8.03180904E-02 1.15924075E-01-5.50346134E-04-2.12476168E-02 54 3 5.20318445E-02-2.99718948E-02 3.90904879E-02-3.11989110E-02 1.70404708E-01 54 4-2.22634621E-02 3.05930282E-01-1.54097652E-01-5.25791291E-03 1.59165713E-02 -54 5 4.06225212E-02 8.93413616E-03-2.41296619E-02-6.44388659E-02 1.79049805E-01 -54 6-2.47612317E-02-9.32835280E-03-3.52919666E-06-9.81080924E-03 4.86614928E-02 +54 5 4.06225212E-02 8.93413616E-03-2.41296619E-02-6.44388660E-02 1.79049805E-01 +54 6-2.47612317E-02-9.32835280E-03-3.52919682E-06-9.81080924E-03 4.86614928E-02 54 7 5.02763532E-02 1.73860520E-02 1.47604849E-01 1.09314242E-01-3.18762425E-02 54 8 8.08986529E-02-1.36237078E-01 1.66152064E-01-9.86415020E-02 3.00611781E-02 54 9-5.90036448E-02 2.15369343E+00-3.03775481E-01 1.13295521E-01-1.80599152E-01 54 10-2.52141437E-03 2.62426977E-02 1.45059157E-02 4.44942257E-02-4.00365334E-02 -54 11-1.67918155E-01-1.16856334E-01 9.53967966E-03-8.34328953E-02 1.47336449E-02 +54 11-1.67918155E-01-1.16856334E-01 9.53967966E-03-8.34328954E-02 1.47336449E-02 54 12-3.03888366E-02 8.40941993E-02 1.85635699E-02 2.88265919E-02-2.92129595E-02 54 13 3.01959150E-01 1.22641734E-01 5.64182511E-02 1.95513203E-03-6.31311951E-03 -54 14 4.33161262E-03 1.05244075E-02-1.53519230E-02-7.71147979E-03-1.69014903E-02 +54 14 4.33161262E-03 1.05244075E-02-1.53519230E-02-7.71147980E-03-1.69014903E-02 54 15-7.44993998E-03-1.48402511E-02-2.34686827E-02 5.03361024E-02-1.52267777E-02 54 16-1.51042967E-02-5.81548799E-02 3.00868730E-01-3.23088111E-02-3.19662372E-02 54 17-1.61257843E-01 4.60586242E-03-3.19252671E-03-1.01149201E-02 1.00238380E-01 @@ -1652,8 +1652,8 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 55 3 3.18684892E-02-1.04923380E-01 1.14235646E-01-3.25638960E-02 5.40881113E-01 55 4-3.14211634E-01 3.80221143E-01-1.57870753E-01 4.68362799E-02-5.78348202E-02 55 5-2.28549995E-01 9.21350693E-03-1.66624547E-02-9.88252730E-01-5.53265515E-01 -55 6-2.87990140E-02-4.32944675E-02 9.45036504E-05 1.67663357E-03-6.33861634E-02 -55 7-5.03512929E-02-2.81258212E-02 1.64756233E-02 2.67500848E-03-2.19394850E-01 +55 6-2.87990140E-02-4.32944675E-02 9.45036492E-05 1.67663357E-03-6.33861634E-02 +55 7-5.03512929E-02-2.81258213E-02 1.64756234E-02 2.67500848E-03-2.19394850E-01 55 8 2.46559182E-02-3.27502732E-03-3.65640269E-03-8.36600886E-03-2.29027758E-02 55 9-1.71235013E-01 1.11081046E-01 1.83587093E-02-7.27094619E-02-5.84146379E-01 55 10-6.22004645E-04-1.36196319E-02-6.82320356E-02-8.93636428E-03 3.45139669E-02 @@ -1661,16 +1661,16 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 55 12 8.40859062E-03-2.45078475E-01-1.40011012E-02-5.59362247E-02 3.48602902E-01 55 13-2.71362929E-01-7.17303908E-02-5.75754158E-02-3.08383880E-03 2.83964355E-03 55 14-1.96066376E-02 3.78364496E-02 2.44582565E-03 7.08884456E-02-2.37687611E-03 -55 15 6.30531852E-02-6.09538893E-05-2.94524782E-03-2.18765494E-03-6.43356693E-02 +55 15 6.30531852E-02-6.09538886E-05-2.94524782E-03-2.18765494E-03-6.43356693E-02 55 16 5.25119713E-03-1.09453411E-02 8.30549421E-02-6.83725422E-02 2.71654782E-03 55 17-3.42927176E-02 2.08552339E-03-3.46704253E-03-1.95365737E-02-5.92424552E-03 55 18 1.29641207E-02-2.50153106E-02-1.17807271E-02-9.12979410E-03 1.15917532E-02 55 19 1.51492801E-02-2.83368182E-02-2.25826659E-02-4.70957630E-02-2.45751309E-02 55 20-2.90240171E-01-1.30111680E-01-1.09298251E-01-4.07951761E-02-1.83847201E-02 55 21 5.48182971E-02 5.85299200E-02-2.56684517E-02-1.12539577E-01 1.04900731E-01 -55 22-1.66333428E-02-6.64265492E-02-1.00339212E-01 4.91226941E-02-1.08545249E-01 +55 22-1.66333427E-02-6.64265492E-02-1.00339212E-01 4.91226941E-02-1.08545249E-01 55 23-9.62413426E-02 3.01662549E-03-9.77784204E-02-4.70383343E-01-1.63823907E-01 -55 24-6.16171538E-04-1.24086021E-01 1.23204207E-02-4.54975114E-02 2.69319798E-02 +55 24-6.16171540E-04-1.24086021E-01 1.23204207E-02-4.54975114E-02 2.69319798E-02 55 25 5.56211935E-01-5.63984016E-02-8.97766798E-01 5.63725418E-02 1.21343652E+00 55 26 1.14824155E-02 2.56669610E-01-4.48272188E-02-4.16942239E-01 7.37081624E-02 55 27 6.78361321E-01-4.66894292E-02-5.55096990E-01 @@ -1689,13 +1689,13 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 56 13-2.54832036E-01-4.05138489E-02-1.44416764E-01-8.06415408E-03 1.99857384E-02 56 14 3.57728187E-03 3.82939185E-02 2.10521706E-02 6.63152826E-02-3.65647956E-02 56 15 5.18232647E-02 1.13098484E-02 3.67951639E-04-4.30065768E-03-6.58929411E-02 -56 16 7.49336326E-03 1.43901706E-02 1.80115842E-02-7.11317605E-02 8.31262378E-04 +56 16 7.49336326E-03 1.43901706E-02 1.80115842E-02-7.11317605E-02 8.31262379E-04 56 17 1.84798548E-02-5.65550304E-03 9.98677162E-03 6.00091890E-02 6.95028280E-02 56 18 1.84564484E-02 8.67465197E-02 1.67340884E-01 9.68960077E-02 3.62372293E-02 56 19 3.26282349E-02-6.35641096E-02 4.64720748E-02-4.92621005E-02-3.51085934E-02 56 20-4.01951734E-01 1.64857645E-01-3.63683460E-02-2.94569072E-02-2.77798255E-02 56 21 5.46134145E-02 6.91177450E-02-4.37934781E-02-1.03990527E-01 2.97730245E-01 -56 22 4.53854386E-02-5.14006712E-04-1.42725840E-01 4.23657928E-02-8.88450155E-02 +56 22 4.53854386E-02-5.14006713E-04-1.42725840E-01 4.23657928E-02-8.88450155E-02 56 23-2.29648940E-02-4.39211332E-03-8.73920153E-02-4.69263458E-01-5.90121189E-02 56 24-1.14021562E-02-1.38640725E-01 3.75698598E-02 2.31326461E-01-6.16748548E-02 56 25-9.40574943E-01 2.24152980E-02 9.61911554E-01-2.49011473E-03-3.85481215E-01 @@ -1704,40 +1704,40 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 57 1 2.12867535E-02-3.37815049E-02 4.13723797E-02-1.89907577E-02-2.52474101E-01 57 2-3.77285838E-01 6.80460513E-02 3.70378227E-02-4.96782978E-01 8.50470842E-03 57 3-2.10942018E-02-4.64960468E-02 7.14327568E-02 1.83325730E-01-7.69283367E-02 -57 4-2.11533118E-01 5.21009063E-02 3.62796426E-01 5.87967680E-03-9.75125636E-03 +57 4-2.11533118E-01 5.21009064E-02 3.62796426E-01 5.87967680E-03-9.75125636E-03 57 5-3.44885891E-02 6.36031377E-02 2.08266737E-01-8.50673024E-02-7.46808628E-02 57 6 4.37515535E-02 4.21237604E-01-2.49097499E-02 3.14894059E-02 7.95258747E-02 -57 7-1.49039999E-03-2.14894599E-01 5.39181046E-01 1.68911357E-01 9.03510212E-02 +57 7-1.49039999E-03-2.14894599E-01 5.39181047E-01 1.68911357E-01 9.03510212E-02 57 8-4.19149764E-01-6.82622541E-04 7.44924021E-03-1.34231905E-01 9.32541721E-03 57 9 5.80395391E-02 4.13592947E-02-4.71880165E-01 3.21714766E-02 2.56679265E-01 57 10-6.71732341E-03 8.83528358E-03-3.37993584E-02 1.42650126E-01 3.06074806E-01 -57 11 5.90642513E-02-2.48525264E-02 1.65686468E-01 5.06719372E-01 1.43349342E-02 +57 11 5.90642512E-02-2.48525264E-02 1.65686468E-01 5.06719372E-01 1.43349342E-02 57 12-2.73109610E-02 1.08233880E-01-5.99850350E-02-2.47199779E-01-2.22925404E-01 57 13 2.32887855E-01-1.54334356E-01-3.32187103E-01 6.19660622E-03-1.42213238E-02 57 14-3.36931951E-02 1.35926443E-02 1.05894455E-01-6.88953046E-02-1.69343425E-02 57 15 2.63787648E-03 1.30873722E-01 1.20274672E-02-2.47438573E-02-2.21877308E-03 57 16 1.64041286E-02 8.17977912E-02-1.59431695E-01 2.61810678E-02 2.95967295E-02 -57 17 1.30956717E-01 2.05312843E-03-3.91766032E-03-3.12979164E-02 5.22356517E-03 -57 18 5.63186090E-02-3.09865236E-02-6.03857542E-02 5.16574169E-03 6.96257797E-02 +57 17 1.30956717E-01 2.05312843E-03-3.91766031E-03-3.12979164E-02 5.22356516E-03 +57 18 5.63186090E-02-3.09865236E-02-6.03857542E-02 5.16574168E-03 6.96257797E-02 57 19-1.22469023E-02 1.17674132E-02 6.21347163E-02-5.54375195E-02-1.95867832E-01 57 20 1.78909857E-01 4.10559194E-02-1.06582889E-01-2.52151249E-01-5.69211255E-02 57 21 8.85692822E-02 5.06908298E-02-2.17378435E-02-7.76499643E-02 8.38734765E-01 57 22 1.89457742E-02-1.72224654E-02-1.40801665E-01 1.02961255E-02-1.52758226E-02 57 23 8.09542886E-02-2.74287991E-02-2.66124743E-02-1.27914752E-01 1.98404408E-01 57 24-3.58777820E-02-7.76872818E-02-8.24180907E-03-6.02940646E-02 1.93318744E-02 -57 25 3.92064783E-01 3.19008797E-05 3.64862332E-02-4.49161463E-04 1.87748843E-02 +57 25 3.92064783E-01 3.19008796E-05 3.64862332E-02-4.49161463E-04 1.87748843E-02 57 26-1.30855027E-02-5.16835207E-01 3.47688050E-03 1.25951249E-02-4.36893067E-02 57 27-6.16487517E-01 7.27518681E-03 6.69519543E-02 58 1 5.39855497E-02-8.52707055E-02-1.17343689E-02 1.00501506E-01-3.79084341E-02 58 2-9.30433502E-01-8.10698802E-02 3.29937863E-01-1.31608458E-01 4.86012854E-02 -58 3-7.91000196E-02 4.56030015E-02-2.94972029E-02 2.12149797E-02-7.16322587E-01 +58 3-7.91000196E-02 4.56030015E-02-2.94972029E-02 2.12149798E-02-7.16322587E-01 58 4 2.41151358E-01-2.22951392E-01 1.19281880E-01-1.61018980E-02 1.72410526E-02 58 5 8.45220101E-02-6.94569702E-03 1.99940539E-02 3.69869221E-01 1.95642914E-01 58 6-1.56790419E-01 9.50502713E-02-3.47724803E-02 4.83792579E-02 7.19243327E-02 58 7 1.29013452E-01-3.13616580E-02 6.30740936E-01 1.67450673E-01 4.59456189E-01 -58 8-1.23694781E-01 4.30043992E-03-6.05251353E-04 1.55685383E-01-3.04447456E-02 +58 8-1.23694781E-01 4.30043992E-03-6.05251355E-04 1.55685383E-01-3.04447456E-02 58 9-2.36196186E-01-1.23966376E-01 4.83203718E-01-1.02412947E-01-7.45384974E-01 -58 10 2.27423386E-03-3.06485284E-03 1.16063334E-01 6.92103827E-02 3.74708304E-03 +58 10 2.27423387E-03-3.06485284E-03 1.16063334E-01 6.92103827E-02 3.74708304E-03 58 11 4.82502894E-02 2.57857397E-01 1.10105506E-01 1.43738943E-02-7.35969207E-03 58 12 2.83513909E-02 1.05596467E-01 6.82436676E-02-1.93669871E-03 4.20891241E-02 58 13 1.60464263E-01 1.64335906E-01-1.51674456E-02 1.98197332E-02-4.34982849E-02 @@ -1745,12 +1745,12 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 58 15-1.30670574E-01 5.27601798E-02-8.09413523E-03 2.00959807E-02-1.23764462E-02 58 16-1.84474402E-02-5.61461025E-02 7.60075336E-02-4.24428093E-02-1.46800278E-02 58 17-6.34460531E-02 1.78853980E-03 2.07702797E-03-4.54630335E-02 1.40889676E-02 -58 18-9.28555273E-03-5.74548893E-02-6.51276803E-02 1.13894346E-02-2.14262573E-02 +58 18-9.28555273E-03-5.74548894E-02-6.51276803E-02 1.13894346E-02-2.14262573E-02 58 19-3.81447543E-02 6.17896808E-02 4.02956479E-02 6.14442538E-02-8.73514287E-03 58 20 5.54089899E-01 8.51380941E-02-2.92737692E-02 3.11810918E-02 1.64882259E-02 58 21-9.40951783E-03 4.04332416E-02-1.60293222E-02-2.80220429E-02-3.20402047E-01 58 22 7.62551068E-02-2.45270636E-03 4.78939621E-02-6.90137531E-03 7.95576895E-03 -58 23 1.21749386E-01-3.30009887E-02 3.12442597E-02 1.39021779E-01 1.35245468E-01 +58 23 1.21749386E-01-3.30009887E-02 3.12442597E-02 1.39021780E-01 1.35245468E-01 58 24-3.42051726E-02 4.56686606E-02-1.29900358E-02-1.84620632E-02 4.29263383E-02 58 25 8.28454742E-01 4.38180710E-02 7.05018593E-01-1.38281654E-02-4.46609314E-01 58 26-2.47119573E-02-8.96516567E-01-2.78406927E-02-3.07979460E-01 8.96419597E-02 @@ -1764,8 +1764,8 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 59 7-1.10892538E-01-3.78415430E-02-7.62725732E-01-3.35751950E-01-8.08078852E-01 59 8 8.76684141E-02 1.76734266E-02-2.34807182E-02 1.01079530E-01 2.50519857E-01 59 9-9.71941096E-02-3.29660917E-01 2.59614323E-01 8.36194976E-01-3.32379308E-01 -59 10-9.08879336E-04 2.82654269E-02-1.72873857E-02 6.79895466E-02 7.25138971E-02 -59 11-3.78868807E-01-3.65074758E-01-1.95830947E-01 1.48725870E-01 9.54116677E-03 +59 10-9.08879335E-04 2.82654269E-02-1.72873857E-02 6.79895466E-02 7.25138971E-02 +59 11-3.78868808E-01-3.65074758E-01-1.95830947E-01 1.48725870E-01 9.54116677E-03 59 12-4.17747515E-02 7.00401801E-02-4.96270244E-02-8.03989622E-02 5.07951984E-01 59 13 6.31732865E-01 2.33310850E-01-9.04388365E-02 7.09036968E-03-1.08681732E-02 59 14-5.53475609E-04-1.19537229E-02 3.42093846E-02-1.30062178E-01 3.15634676E-02 @@ -1775,7 +1775,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 59 18 1.42041407E-02-2.54108638E-03-7.23653225E-02-1.54154363E-02 3.96001891E-03 59 19-1.25945331E-02 2.68810541E-02-1.60495419E-02-2.66815357E-02-5.54989246E-02 59 20 5.85324331E-02 1.30265299E-02-1.76284145E-01-1.25936755E-02 1.78968427E-02 -59 21-4.83234674E-04-8.97780572E-03-6.96768436E-02 3.37881348E-02-3.25515281E-01 +59 21-4.83234672E-04-8.97780572E-03-6.96768436E-02 3.37881348E-02-3.25515281E-01 59 22-3.98330057E-02-2.47327228E-01 1.30048161E-01-2.41505669E-02 4.22685294E-02 59 23 5.61163923E-02 1.04019832E-01 4.37302064E-02 3.95817321E-01 1.10951919E-01 59 24 6.60888840E-02 1.14570348E-01-3.02933287E-02-8.67130565E-02 2.31745447E-02 @@ -1817,7 +1817,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 61 6-9.59671076E-02 6.41171413E-02 2.11247427E-02-6.18356503E-02-1.25692485E-01 61 7 1.97980536E-02 3.28258970E-02 1.44842907E-01-7.01675481E-01-2.21474710E-01 61 8 5.48544150E-02 4.24790039E-03-1.44265409E-02-1.89189341E-01 2.82461041E-02 -61 9 4.16081354E-02 7.17764411E-02-5.68153522E-01 8.80800815E-02 1.29360019E-01 +61 9 4.16081354E-02 7.17764410E-02-5.68153522E-01 8.80800815E-02 1.29360019E-01 61 10-2.64624685E-03-1.34353041E-02 8.52819924E-02-7.57566411E-02-8.24746433E-02 61 11-1.99778942E-01-3.42521102E-01-6.18487409E-01-3.97140183E-02-3.89526071E-02 61 12 2.17270088E-02-1.68425282E-01 6.25463473E-02 8.19560940E-02 8.54371364E-01 @@ -1826,14 +1826,14 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 61 15-7.15639055E-02 1.02147142E-02 2.21614589E-02-5.38422254E-02-5.05868856E-02 61 16 3.17756040E-02 1.11315074E-01-2.56447566E-01-1.50457381E-02 5.03955902E-02 61 17 1.80642772E-01 1.86315109E-03-9.82666703E-03-1.88876576E-03-2.62048873E-02 -61 18-2.62282682E-02 8.62736149E-03-2.55965749E-02 1.56751377E-02-3.99372717E-02 +61 18-2.62282682E-02 8.62736148E-03-2.55965749E-02 1.56751377E-02-3.99372717E-02 61 19 8.13212039E-03-4.01966878E-02-2.65986149E-02-5.09703766E-02 7.26529953E-02 61 20-2.01513581E-01-1.08147541E-01-4.48235203E-01 2.14434553E-01-6.73050677E-02 61 21 7.57225733E-02 2.79550335E-02-3.35602490E-02-8.85126898E-02 1.08412218E+00 61 22 5.22058443E-02-4.12017761E-02-1.33413237E-01 5.11512696E-02-1.13348224E-01 61 23-7.38115989E-02-5.10465968E-02-1.74370256E-01-5.65100085E-01-7.33382963E-02 61 24-9.08968419E-02-2.85323620E-01-1.12891960E-02-1.18255959E-01 4.44285048E-02 -61 25 1.33523611E+00-5.27938720E-02-1.31453279E-03-1.05550876E-02-1.05311073E+00 +61 25 1.33523611E+00-5.27938720E-02-1.31453278E-03-1.05550876E-02-1.05311073E+00 61 26 2.09108785E-02 5.51612979E-01-1.57850550E-02 5.61610031E-03-2.93215943E-02 61 27-5.82489756E-01-2.26522643E-02-1.12473320E-01 62 1-4.63188972E-02 6.78122831E-02 8.32212823E-02 1.89833571E-02 5.94067734E-02 @@ -1848,7 +1848,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 62 10 2.61649562E-02-5.92567496E-02 4.33670815E-02 1.31680217E-01-1.38885115E-01 62 11-2.97205244E-01 2.60628786E-01 6.09548548E-01-2.69602836E-01 5.38356370E-02 62 12-1.14174905E-01 1.39331780E-01 3.50273855E-02 1.31277088E-01-7.66200210E-01 -62 13 1.49079191E-01 6.23691060E-02 1.80769331E-01 5.87595382E-03-9.19402941E-03 +62 13 1.49079191E-01 6.23691060E-02 1.80769331E-01 5.87595382E-03-9.19402940E-03 62 14 8.05860508E-02-3.87310713E-02 1.80564055E-02-8.54410009E-02 9.20744032E-02 62 15-7.54115770E-02 2.79025635E-02 3.68903682E-02-7.83061145E-02 6.34068281E-03 62 16 3.68950847E-02 1.45888664E-01-5.29523323E-01 8.79962238E-02 6.87762571E-02 @@ -1857,47 +1857,47 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 62 19-7.82544012E-02 8.72074169E-02-8.55600449E-02 7.56700828E-02-2.24719749E-02 62 20 1.36963440E+00-1.76344642E-01 3.56879592E-01-1.11788235E-01-1.05452006E-01 62 21 1.50183283E-01 1.27323770E-02 8.75717701E-03-1.09918085E-01 1.82824537E+00 -62 22-9.58726493E-02 3.07297964E-02 1.10153339E-03 3.55658047E-03-3.79402565E-03 -62 23 2.79659929E-01-6.59047867E-02-1.76882043E-01-7.02158066E-02 4.70178706E-01 +62 22-9.58726493E-02 3.07297964E-02 1.10153338E-03 3.55658047E-03-3.79402564E-03 +62 23 2.79659929E-01-6.59047867E-02-1.76882043E-01-7.02158065E-02 4.70178706E-01 62 24-9.28927735E-02-2.66478383E-01-1.64013776E-02-1.94151282E-01 1.61482772E-02 62 25-5.33712434E-01 3.70228174E-03-4.28710035E-01-1.45048878E-02-8.57722967E-02 62 26-1.30561122E-02 1.31909009E-01-4.30614426E-02-4.17866872E-01-2.03524467E-02 62 27 2.61567427E-01-2.18292129E-02-1.48627659E-01 63 1-4.44826855E-02 7.17939141E-02-5.08223391E-02-1.66705981E-02-1.47781976E-02 63 2 7.83605381E-01-3.51183390E-01-4.47763061E-01 4.45213318E-02 3.36813230E-02 -63 3-6.54872004E-02 5.32854388E-02 1.13880645E-01-3.40332044E-03-5.12962097E-01 -63 4 6.93736520E-01 3.97347743E-01 4.40629192E-02-2.10492064E-02 5.53481103E-03 +63 3-6.54872004E-02 5.32854388E-02 1.13880645E-01-3.40332043E-03-5.12962097E-01 +63 4 6.93736520E-01 3.97347743E-01 4.40629192E-02-2.10492064E-02 5.53481102E-03 63 5-7.83055689E-02 8.84171681E-02-3.47037267E-02 8.93921440E-01-5.74955094E-01 -63 6 4.70621652E-01-2.59086184E-01 3.25194214E-02-1.23134697E-02-2.57830443E-02 -63 7 8.42477751E-02-4.77719583E-02-1.23307043E+00-1.04773160E-02 6.05852335E-01 -63 8-2.42660498E-01-3.07975400E-02 4.58305552E-03-8.70722775E-04-1.47752071E-02 +63 6 4.70621652E-01-2.59086183E-01 3.25194214E-02-1.23134697E-02-2.57830443E-02 +63 7 8.42477750E-02-4.77719583E-02-1.23307043E+00-1.04773159E-02 6.05852335E-01 +63 8-2.42660498E-01-3.07975400E-02 4.58305552E-03-8.70722773E-04-1.47752071E-02 63 9 9.14432588E-02 6.77197370E-01 4.53342076E-01-4.09609492E-02 3.14605487E-01 63 10 1.04992556E-01-2.30150640E-01 3.72155359E-02 9.26561301E-02 1.81486812E-02 63 11-1.11299771E+00-2.95790766E-01 3.54573597E-01-1.14515489E-01-9.28217432E-02 63 12 1.81137839E-01-5.55293780E-02-9.93444484E-03-4.25114771E-02 1.17032044E+00 -63 13-2.10188177E-02 4.18505233E-01-2.62351265E-01 4.87494223E-02-9.23753059E-02 +63 13-2.10188178E-02 4.18505233E-01-2.62351265E-01 4.87494223E-02-9.23753059E-02 63 14 8.21596796E-02-1.23321020E-01 7.38538045E-02-8.12752520E-01 2.58798828E-01 -63 15-3.05239140E-01 1.87953631E-01-1.04532584E-02 2.15694712E-02-5.67756527E-02 +63 15-3.05239140E-01 1.87953631E-01-1.04532584E-02 2.15694712E-02-5.67756528E-02 63 16-1.01135434E-02-3.52213591E-02 1.45791708E-01-1.11266851E-01-2.89585752E-02 -63 17-7.57043069E-02 3.63412681E-02-8.19074214E-02-2.34490084E-01-5.63960674E-02 +63 17-7.57043069E-02 3.63412682E-02-8.19074214E-02-2.34490084E-01-5.63960674E-02 63 18-3.03327347E-02-4.29704127E-01-4.72829736E-01-7.53776404E-02-9.14348609E-02 -63 19-1.12107653E-01 1.21947054E-01-1.13523290E-01 1.35694724E-02-4.70282385E-02 -63 20 1.98993994E+00-2.64535151E-03-3.41661174E-01 7.21576470E-02 4.09699212E-02 +63 19-1.12107653E-01 1.21947054E-01-1.13523290E-01 1.35694723E-02-4.70282385E-02 +63 20 1.98993994E+00-2.64535150E-03-3.41661174E-01 7.21576470E-02 4.09699212E-02 63 21-4.94021775E-02 1.00570280E-01 4.13528853E-02-1.86301954E-02-8.86221786E-01 63 22 3.61663040E-01 1.13401742E-03 3.55335388E-02 2.12388880E-02-4.45216958E-02 63 23-1.64613431E-01 2.01356338E-02 8.19333310E-03-2.45119107E-01-3.15340205E-01 63 24-1.46417555E-02 1.12226233E-02-6.45257415E-02-2.88204978E-01 4.71287324E-03 63 25-3.97386846E-01-1.65290864E-02 1.00327222E-01 3.50238338E-02 3.48956650E-01 -63 26-4.56761188E-02-2.37634356E-01-6.65687631E-03-6.23712371E-02 2.65339530E-02 +63 26-4.56761188E-02-2.37634356E-01-6.65687630E-03-6.23712371E-02 2.65339530E-02 63 27-2.83047879E-01 1.98768884E-02 1.94666786E-01 64 1 1.66911345E-02-2.28617824E-02 6.49756385E-02-2.24010425E-02 2.48329094E-02 64 2-2.54254836E-01 7.82316065E-02-2.44145440E-01 1.38999991E-01 2.57142191E-02 64 3-1.82648483E-02 1.48397153E-02 1.20963581E-01-3.60186943E-02-5.26167212E-01 64 4 5.26222795E-01 7.17101611E-01-2.21271163E-01-1.60972790E-02 2.52525266E-02 64 5-1.34727676E-01-3.84291514E-03-3.61157525E-02 3.09583132E-01-6.51587130E-01 -64 6-2.31388350E-03-1.54720516E-01 1.60020468E-02-4.40588260E-03 4.93068758E-02 +64 6-2.31388352E-03-1.54720516E-01 1.60020468E-02-4.40588260E-03 4.93068758E-02 64 7 3.95490815E-02-3.00184968E-03-6.13533043E-01 1.63798929E-01 2.89330295E-01 -64 8-4.15403796E-02 7.19018658E-02-3.49018325E-02-8.05158737E-02 3.39908848E-04 +64 8-4.15403796E-02 7.19018658E-02-3.49018325E-02-8.05158737E-02 3.39908849E-04 64 9-2.26746878E-02-1.59148355E+00-1.27795416E+00-4.20479304E-02-3.71022465E-01 64 10 3.69225714E-02-2.65155015E-02 7.70330299E-02-5.78155341E-02 1.15631497E-02 64 11-5.89325824E-01 1.40526280E-01-4.14260660E-01 7.63360016E-02-9.19971913E-02 @@ -1907,18 +1907,18 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 64 15-1.64777607E-01 1.73262191E-02-1.58749092E-02 2.08112896E-02 1.00574981E-01 64 16-1.40713428E-02-3.45364886E-02 3.74913538E-01 2.20786812E-01-4.50409229E-02 64 17-1.91480586E-01-3.42631445E-02 7.87059108E-02 1.37432444E-01 9.19966709E-02 -64 18 6.46329717E-03 4.29583404E-01 3.47539408E-01 1.26766099E-01 3.99956308E-02 +64 18 6.46329717E-03 4.29583403E-01 3.47539408E-01 1.26766099E-01 3.99956308E-02 64 19 8.81733315E-03 2.51750825E-02 2.36124258E-01 1.04857396E-01 6.14244881E-02 -64 20-3.55756501E-01 5.73964656E-01-9.09267482E-02 2.22930012E-01-5.14582883E-02 +64 20-3.55756500E-01 5.73964656E-01-9.09267482E-02 2.22930012E-01-5.14582883E-02 64 21 1.42266553E-01-3.57898908E-01-7.56480372E-03-4.14307060E-02 1.02101075E+00 64 22-1.36633092E+00-1.36178596E-01-4.16213154E-01-1.46196700E-02 3.96578302E-02 64 23-3.07503977E-02 2.80162685E-02 2.07093126E-02 1.80562510E-01 6.29573256E-02 -64 24 2.38673850E-02 1.34092901E-01-2.61838601E-04 2.24293388E-01-8.80593725E-03 +64 24 2.38673850E-02 1.34092901E-01-2.61838604E-04 2.24293388E-01-8.80593725E-03 64 25-2.42724347E-01 3.37984973E-02-2.21306551E-01-6.03690085E-03 5.88627442E-01 64 26-2.63598196E-02-2.20845559E-01-3.46168593E-02 8.05552803E-02-4.47279092E-02 -64 27 7.86089903E-02-4.24060330E-02 9.24209172E-03 +64 27 7.86089903E-02-4.24060330E-02 9.24209173E-03 65 1 4.09799798E-02-6.07784835E-02 1.38539559E-01-2.78707617E-02 5.52475881E-02 -65 2-8.68157193E-01 5.18113310E-01-1.68839589E-01 1.90990140E-01-3.32988196E-04 +65 2-8.68157193E-01 5.18113310E-01-1.68839589E-01 1.90990140E-01-3.32988197E-04 65 3-4.39230122E-02 3.28872678E-02 1.43846292E-01-8.20813849E-02 1.79856110E-01 65 4 1.37582237E-02 6.74303794E-01-2.21273255E-01-4.02922904E-03 1.84414646E-02 65 5-9.42144817E-02-4.88128826E-02-1.36207533E-02-1.76150559E-01-4.16030803E-01 @@ -1927,108 +1927,108 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 65 8 1.08192522E-01-4.41500665E-02-1.36520355E-02 3.12662719E-02 1.76208203E-02 65 9 1.81002325E-02 1.22446995E+00 9.88643170E-01 1.42048342E-01 3.55918700E-01 65 10 7.64954036E-03-3.06072525E-02 1.49161164E-01-6.47386763E-02 2.49680925E-03 -65 11-3.34587318E-02 6.61354144E-01-4.56299329E-01 2.74877090E-01-2.77197550E-02 +65 11-3.34587317E-02 6.61354144E-01-4.56299329E-01 2.74877090E-01-2.77197550E-02 65 12 4.11098671E-03 1.80491220E-01-7.10842044E-02 9.62551922E-02 1.04283269E+00 65 13 7.53901972E-01-2.29669373E-01 1.21067896E-01 1.55438389E-02-3.20137403E-02 -65 14-5.76113667E-02-9.20272799E-02 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9.22385336E-02 3.89954805E-02-4.23947606E-02-5.66802302E-02 -69 4 7.61265120E-01 4.75021307E-01 1.44272163E-01 6.72150057E-03-1.92629633E-03 +69 3-8.47634499E-02 9.22385336E-02 3.89954805E-02-4.23947606E-02-5.66802300E-02 +69 4 7.61265120E-01 4.75021307E-01 1.44272163E-01 6.72150056E-03-1.92629633E-03 69 5-1.96695029E-02 5.72988565E-02-1.30662979E-02-4.32691787E-01-1.02715251E-01 69 6 1.65310210E-01-5.25168618E-02 9.99285156E-03 4.42700543E-03 5.78745325E-02 69 7-5.23059046E-02 2.72722328E-02-6.90666074E-01 3.55231297E-01-6.39525213E-02 @@ -2053,10 +2053,10 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 69 26-6.18235465E-02 6.17390763E-02 5.52392902E-03-3.90485180E-01-9.53533530E-02 69 27 4.24415870E-01 2.09770223E-02-2.84604984E-01 70 1 2.46691983E-02-6.45842937E-02 1.46832030E-01 1.56758933E-02 2.68315551E-02 -70 2-2.64638861E-01 1.89290867E-01 4.38998355E-02 4.97736679E-02-1.30663461E-02 +70 2-2.64638861E-01 1.89290867E-01 4.38998354E-02 4.97736679E-02-1.30663461E-02 70 3 1.01808651E-01 4.36439758E-02-7.20160303E-02 5.19117956E-02-1.41389473E-01 -70 4 1.49707491E+00 6.03168227E-01 1.55962839E-02-2.24898173E-02 5.14826769E-02 -70 5-1.37418771E-01-8.78495398E-04-3.31788689E-02 2.52846009E-01-6.64172023E-01 +70 4 1.49707491E+00 6.03168226E-01 1.55962840E-02-2.24898173E-02 5.14826769E-02 +70 5-1.37418771E-01-8.78495403E-04-3.31788689E-02 2.52846009E-01-6.64172023E-01 70 6 1.00941851E-01-1.84728910E-01 3.91766661E-02-1.85884194E-03 1.13732148E-01 70 7 1.27239220E-02 2.07872807E-02-1.59186982E+00 7.99037244E-01 4.96513334E-01 70 8 1.39718327E-02-7.33848714E-04 2.46074228E-02 3.25768169E-02-1.18585517E-02 @@ -2068,39 +2068,39 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 70 14 1.35952100E-01 9.74925193E-02-3.62098651E-03-5.28283004E-01 3.95001232E-01 70 15 7.12863854E-02 7.80383104E-02-2.04117361E-02 3.43388211E-02-3.91364896E-02 70 16 6.47465592E-03 4.23596049E-03 4.75916439E-01-1.07416998E-01-4.05579409E-02 -70 17-1.44490292E-01 1.44656844E-02-3.03995810E-02-7.07417446E-02 5.59498590E-02 +70 17-1.44490292E-01 1.44656844E-02-3.03995810E-02-7.07417447E-02 5.59498590E-02 70 18-3.71854098E-02-2.90631267E-01-2.04651371E-01 1.83375777E-01-1.26018847E-01 70 19 6.40505815E-02-1.77254010E-01-2.99292637E-01-3.83062024E-01 8.20629909E-02 70 20-1.23628563E+00-8.67450032E-01-1.79422331E+00 3.90961383E-01-1.38149732E-02 -70 21 9.71048383E-02 1.12466740E-01 7.45270022E-02-1.42681834E-01-5.81848101E-02 +70 21 9.71048382E-02 1.12466740E-01 7.45270022E-02-1.42681834E-01-5.81848101E-02 70 22-4.10661621E-02-2.70922876E-01-6.47488964E-01-5.64810505E-03 3.23864739E-02 -70 23 1.61169646E-01 5.73253107E-03-6.76685296E-02-4.29146970E-02 3.27722736E-01 +70 23 1.61169646E-01 5.73253108E-03-6.76685296E-02-4.29146970E-02 3.27722736E-01 70 24-1.18353956E-01-6.24091206E-02-6.78565095E-02-1.63673451E-01-5.98051117E-02 70 25 3.02065520E-02-1.93502985E-02 2.73433174E-01-8.87652121E-02 5.24044244E-01 -70 26-5.95243666E-02-3.36390815E-01-1.86291452E-02 2.70993644E-02 2.89281304E-02 +70 26-5.95243666E-02-3.36390815E-01-1.86291452E-02 2.70993644E-02 2.89281303E-02 70 27-1.07342265E-01 1.05883428E-02 1.31609608E-01 71 1-3.57743312E-02-5.91151414E-02 2.97493627E-01 2.01571021E-01-6.01165111E-03 71 2 2.27807866E+00 5.66363233E-01 7.36219789E-01-1.34584569E-01 2.25422865E-02 71 3-3.90340246E-02 1.94967969E-02 2.14837638E-02-3.00230768E-02-1.01523363E+00 71 4-5.32406191E-01-4.71494245E-01 8.07931120E-02 2.84766059E-02-2.73311191E-02 -71 5 4.15959465E-02 1.36347856E-01-3.67033598E-02-4.97832583E-01 4.76089457E-01 +71 5 4.15959465E-02 1.36347856E-01-3.67033599E-02-4.97832584E-01 4.76089457E-01 71 6 1.91195489E+00-5.71800041E-01-5.98815872E-03 4.11592044E-02-2.62932277E-01 -71 7 4.41000857E-02-6.03984079E-02-4.16327365E-01-1.12852757E+00 3.55684119E-01 +71 7 4.41000857E-02-6.03984079E-02-4.16327364E-01-1.12852757E+00 3.55684119E-01 71 8-3.66078060E-01 2.65582445E-04-4.72913811E-03-6.49829048E-03 1.97120357E-02 -71 9-8.89313755E-03 4.23404609E-02 3.26076625E-02-8.06877350E-03-2.35182328E-02 +71 9-8.89313755E-03 4.23404609E-02 3.26076626E-02-8.06877350E-03-2.35182328E-02 71 10-7.25764405E-02 3.35927070E-02-1.30934497E-01 1.95618113E-01-8.54857844E-02 -71 11 2.38044146E+00-1.26769864E+00 9.02402881E-01-5.81036588E-01 5.08530803E-02 -71 12-9.81344241E-03-9.41995912E-02 1.07227470E-01-6.53676805E-02-2.16303219E+00 +71 11 2.38044146E+00-1.26769864E+00 9.02402880E-01-5.81036588E-01 5.08530803E-02 +71 12-9.81344240E-03-9.41995912E-02 1.07227470E-01-6.53676805E-02-2.16303219E+00 71 13-7.40603203E-01 1.23630370E+00-5.81385398E-01 5.25932751E-02-5.26406407E-02 71 14 3.08890880E-02-2.48979982E-02 1.44876620E-02-1.46522373E+00 2.06689065E-01 71 15-4.86825856E-01 2.27099701E-01 3.31353891E-03 2.03434499E-03 1.59011363E-02 -71 16-4.64866793E-02 3.25917066E-03-1.11428668E-01 1.42954208E-02 1.11539830E-03 +71 16-4.64866793E-02 3.25917066E-03-1.11428668E-01 1.42954208E-02 1.11539831E-03 71 17 4.98401143E-02-4.01734432E-02 8.76896122E-02 8.67281185E-02 7.83970202E-02 71 18 1.10171030E-02 6.89316835E-01 3.65975158E-01 2.81702927E-01 4.51650288E-03 71 19 1.28288816E-02-1.31839859E-01 2.88619985E-01-5.67015322E-02 1.02826165E-01 71 20 4.26661792E-01 1.31795114E+00-1.35035095E+00 7.91532554E-01 4.91422604E-03 71 21-6.26847577E-02-4.86579624E-02-1.12106972E-01 9.09107896E-02 6.22424161E-02 -71 22 6.73441618E-02 1.72788862E-01 5.87009992E-02 3.78920965E-03-9.07953459E-03 +71 22 6.73441618E-02 1.72788862E-01 5.87009992E-02 3.78920965E-03-9.07953460E-03 71 23-3.76876873E-02-1.37920536E-01 7.83926922E-02-1.06459488E-01-8.29343666E-02 71 24-1.99716844E-01 7.19434914E-02-1.67451928E-02 5.95295607E-02 4.27011987E-02 71 25-2.23573053E-01-1.29059018E-01 2.32065973E-01 1.03885661E-02-1.86588421E-01 @@ -2111,55 +2111,55 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 72 3 7.76908874E-02-3.14355886E-02-9.33551123E-02-2.00715911E-01-1.80089214E+00 72 4-2.62362028E-01 1.10543637E+00-3.70694073E-01 4.51269630E-02-2.91033419E-02 72 5 1.29809416E-01-1.03703827E-01-1.92183889E-01-1.51362932E+00 1.10449258E+00 -72 6-2.51627962E-01 4.48792243E-01-4.75700554E-02 7.79452074E-02 5.99688237E-03 +72 6-2.51627963E-01 4.48792243E-01-4.75700554E-02 7.79452074E-02 5.99688237E-03 72 7-1.63453818E-01-2.00331518E-01 1.58975675E+00-3.06948652E-01-1.04265005E+00 -72 8 5.21664066E-01 2.69996264E-04-3.69984874E-03 1.27170055E-02 3.21283144E-02 -72 9 4.10879402E-02-4.77388488E-02-1.23414287E-03-8.36094809E-03 8.24416001E-03 +72 8 5.21664066E-01 2.69996264E-04-3.69984875E-03 1.27170055E-02 3.21283144E-02 +72 9 4.10879402E-02-4.77388487E-02-1.23414283E-03-8.36094808E-03 8.24416003E-03 72 10 1.15209319E-02 5.30704858E-02-1.98436193E-02-8.39993208E-02-4.21983013E-01 -72 11-9.35414947E-01-1.64827079E+00-8.44884432E-01 8.57651708E-02-1.69905255E-02 -72 12 1.67116173E-01-1.86535983E-02-5.75036860E-03-3.47433222E-01 7.62432179E-01 -72 13 1.32292489E+00 8.68372459E-01 3.40617380E-01 4.93474354E-03-3.16008493E-03 +72 11-9.35414947E-01-1.64827079E+00-8.44884432E-01 8.57651707E-02-1.69905256E-02 +72 12 1.67116173E-01-1.86535983E-02-5.75036858E-03-3.47433222E-01 7.62432179E-01 +72 13 1.32292489E+00 8.68372460E-01 3.40617380E-01 4.93474354E-03-3.16008492E-03 72 14-1.29198548E-02 1.41104632E-02-7.44043335E-02-2.36400126E-01 4.08251299E-02 -72 15-2.81747403E-02-3.56918738E-02-4.81540509E-03-1.29632332E-02-8.59311033E-02 -72 16 3.59550447E-02-2.33009810E-02 1.67573876E-01-2.86859273E-03-1.59294739E-02 +72 15-2.81747403E-02-3.56918738E-02-4.81540508E-03-1.29632332E-02-8.59311033E-02 +72 16 3.59550447E-02-2.33009810E-02 1.67573876E-01-2.86859272E-03-1.59294739E-02 72 17-8.04409350E-02-6.91639291E-03 6.47952079E-03 2.06989654E-02-2.45934259E-02 -72 18-9.42634037E-02 2.34948380E-01 1.04879730E-01 5.99432184E-02-2.64265915E-02 +72 18-9.42634037E-02 2.34948380E-01 1.04879730E-01 5.99432184E-02-2.64265914E-02 72 19 1.10511285E-02 4.05245183E-02 1.06081953E-01-7.64162679E-02-4.39685465E-01 -72 20-8.49954545E-01 6.39933943E-02-4.99109718E-01 7.78623617E-01-9.97064405E-06 -72 21-9.82355164E-03 3.70540049E-02 1.69118387E-01-1.37995986E-01-4.20510279E-03 +72 20-8.49954546E-01 6.39933944E-02-4.99109718E-01 7.78623617E-01-9.97064835E-06 +72 21-9.82355162E-03 3.70540049E-02 1.69118387E-01-1.37995986E-01-4.20510279E-03 72 22-1.01172972E-02-2.77028667E-01-1.02943944E-01-7.43466579E-03-1.55613895E-02 -72 23-1.55056260E-02-2.76251968E-02-9.11499568E-02 4.91900537E-01 2.70544905E-01 -72 24-5.58601214E-02 6.66272189E-03 2.63682893E-03-2.62643396E-02-3.89935375E-02 +72 23-1.55056260E-02-2.76251968E-02-9.11499568E-02 4.91900538E-01 2.70544906E-01 +72 24-5.58601214E-02 6.66272191E-03 2.63682892E-03-2.62643396E-02-3.89935375E-02 72 25 3.84414941E-01 1.03051273E-01-3.52536701E-01 6.78181846E-02-4.53281996E-01 -72 26-3.78391667E-02 4.25011771E-01-2.39138550E-02 1.80049322E-02 2.47384969E-02 +72 26-3.78391668E-02 4.25011771E-01-2.39138549E-02 1.80049322E-02 2.47384969E-02 72 27-2.06777106E-02 2.55689010E-02 4.54567621E-02 -73 1 1.84417743E-02-2.14285275E-02 4.63110756E-02-3.40137463E-02 3.46000400E-03 +73 1 1.84417743E-02-2.14285275E-02 4.63110756E-02-3.40137464E-02 3.46000394E-03 73 2-1.44644466E+00 1.68260666E+00 1.73293680E-01 3.21286079E-01-3.24616103E-02 73 3-4.27437665E-02-1.46762949E-01-5.05337987E-02 1.89537578E-01 1.31950041E+00 73 4-7.64690948E-01-1.41109818E+00 1.88442517E-01-3.04926545E-02-3.45472208E-02 73 5-1.40209284E-02 2.37915842E-01-1.60101377E-02 1.28541899E+00-9.09888589E-01 73 6 1.07893468E+00-6.34039991E-01 3.61251067E-02-8.60197547E-02 2.84664172E-02 -73 7 1.07703179E-01 3.02280842E-02-1.08305957E+00-9.26758503E-01 1.35212867E+00 -73 8-6.92606643E-01-9.86512912E-04 3.50614732E-02 7.82126103E-02 7.05097110E-02 +73 7 1.07703179E-01 3.02280841E-02-1.08305957E+00-9.26758503E-01 1.35212867E+00 +73 8-6.92606643E-01-9.86512913E-04 3.50614733E-02 7.82126103E-02 7.05097110E-02 73 9 6.21513534E-02-4.35104310E-02-1.87705646E-01-3.15730806E-02-1.68302912E-02 -73 10-1.11382308E-04-2.21746593E-01 1.91545134E-01-1.94728817E-02-4.93389230E-02 +73 10-1.11382310E-04-2.21746593E-01 1.91545134E-01-1.94728817E-02-4.93389230E-02 73 11 7.21934945E-01 2.12390030E+00-1.45762999E-01 5.06839736E-01 3.42665898E-02 -73 12-2.39216826E-01 2.05338151E-02-1.84687656E-02 8.11092874E-02-4.89333591E-01 +73 12-2.39216826E-01 2.05338151E-02-1.84687657E-02 8.11092873E-02-4.89333591E-01 73 13-7.57650717E-01-1.99372403E+00 4.57287750E-01 6.85723738E-03-1.91664038E-02 -73 14 5.26977769E-02-6.93403435E-02 4.85809864E-03 5.09259207E-02 1.42189249E-01 +73 14 5.26977769E-02-6.93403435E-02 4.85809863E-03 5.09259207E-02 1.42189249E-01 73 15-7.25271632E-02 1.60709695E-02-1.81816936E-02 5.81478640E-02-6.82883649E-02 -73 16 9.39993601E-02-7.12266484E-02 2.25198528E-01-7.41251076E-02-1.03551659E-02 +73 16 9.39993601E-02-7.12266484E-02 2.25198528E-01-7.41251076E-02-1.03551660E-02 73 17-1.07154082E-01 9.54054094E-03-2.13483808E-02 1.90468902E-01-1.30409661E-01 -73 18 1.58148766E-03-5.06297376E-01-1.46891921E-01 2.30896903E-03-5.97915372E-02 +73 18 1.58148765E-03-5.06297376E-01-1.46891921E-01 2.30896902E-03-5.97915372E-02 73 19-1.07216071E-03-3.49736831E-01 5.05967706E-01-1.59479948E-01-1.05184180E-01 73 20 1.06966837E+00-9.90356568E-01 3.32582189E-01 1.58742852E-02 2.20948337E-02 -73 21-1.78327099E-01-1.63533271E-01 4.11711597E-01-1.00690292E-01 9.89977967E-02 -73 22 1.28876119E-01-5.98355903E-01-2.64074170E-01 7.73522680E-03 1.38207924E-04 +73 21-1.78327099E-01-1.63533271E-01 4.11711597E-01-1.00690292E-01 9.89977966E-02 +73 22 1.28876119E-01-5.98355903E-01-2.64074170E-01 7.73522680E-03 1.38207923E-04 73 23 5.17954589E-02 1.30566885E-01 8.25692108E-02-4.60320825E-01-3.60568483E-02 73 24 2.43791161E-01-1.62225437E-01 5.92397070E-02-2.22305785E-01 5.64563169E-02 -73 25-2.78066172E-01-4.86944585E-02 2.59644770E-01-8.18412868E-03 3.30315653E-01 -73 26 5.47548962E-02-3.44765594E-01-9.02324052E-02-1.81119123E-02 4.34422001E-02 -73 27-5.66369695E-02-3.51521364E-03 4.19130534E-02 +73 25-2.78066172E-01-4.86944585E-02 2.59644771E-01-8.18412869E-03 3.30315653E-01 +73 26 5.47548962E-02-3.44765594E-01-9.02324052E-02-1.81119122E-02 4.34422001E-02 +73 27-5.66369695E-02-3.51521365E-03 4.19130534E-02 74 1-6.29070589E-02-3.25463025E-02-7.20888261E-02 1.55905783E-01 1.84720879E-01 74 2 2.49046365E+00-1.78452973E+00 3.80154846E-01-6.97375844E-01 6.20903807E-02 74 3 4.19866160E-02-2.15835959E-01 9.93429827E-02 2.59943491E-01-2.26523027E+00 @@ -2168,80 +2168,80 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 74 6-9.93116484E-01 4.97384395E-01-7.60684764E-02 1.14513318E-01-4.88658355E-02 74 7-8.83936647E-02 2.70936928E-01 1.98505097E+00 1.27302189E-01-1.79238949E+00 74 8 5.00710812E-01 2.25181571E-03-3.85261971E-02-2.29031197E-02 5.70714039E-02 -74 9-6.70272604E-02 4.82119366E-02 1.24485585E-01-7.88480065E-02 7.83909346E-02 -74 10 1.86281607E-02-8.23513975E-02-2.19406906E-01 1.64988142E-01 3.74699786E-02 +74 9-6.70272604E-02 4.82119366E-02 1.24485585E-01-7.88480064E-02 7.83909346E-02 +74 10 1.86281607E-02-8.23513976E-02-2.19406906E-01 1.64988142E-01 3.74699786E-02 74 11-9.08061792E-01-2.39939732E+00-4.59873077E-01-4.32735611E-01-1.67581933E-02 74 12 6.20496562E-02-4.87984760E-02 3.13161468E-01 4.57225350E-02 1.04935766E+00 74 13 1.10421525E+00 1.56399448E+00-3.88481745E-01 1.06331203E-02-1.01552110E-02 74 14-8.72961798E-02 5.45815033E-02-1.98411608E-02-4.71150596E-01 6.20402081E-02 74 15-8.09846257E-02 3.83459044E-02 8.78532813E-03-1.57530589E-02 9.20833284E-02 74 16 5.63410514E-02 1.78313138E-02-1.59346192E-01 2.71907965E-02 4.42241987E-02 -74 17 5.63054691E-02-1.10995923E-02 1.18576031E-02 6.22250845E-02-5.38812818E-02 +74 17 5.63054691E-02-1.10995923E-02 1.18576031E-02 6.22250846E-02-5.38812818E-02 74 18-1.32748574E-02 2.93451089E-01 1.31115123E-01 1.33924372E-01 2.91366694E-02 74 19 2.09186312E-02-1.71095512E-01 1.24232834E-01 1.28423222E-01 2.13616645E-02 74 20-4.76397627E-01 3.84362788E-01-8.59166726E-01 3.57670137E-01-1.79660346E-02 74 21 1.61893250E-01 1.54348184E-01 3.69756626E-01-1.29484997E-01-1.04745028E-01 -74 22-7.77238806E-02-3.66055170E-01 4.01976821E-01-6.80628042E-03-2.25930948E-02 +74 22-7.77238805E-02-3.66055170E-01 4.01976821E-01-6.80628042E-03-2.25930948E-02 74 23-2.89032211E-02 1.39434680E-02-1.01812577E-01 5.01524536E-01 9.19284015E-02 -74 24-8.57061692E-02 1.20934869E-01 4.82864459E-02-1.03376915E-01-8.97709049E-02 +74 24-8.57061691E-02 1.20934869E-01 4.82864459E-02-1.03376915E-01-8.97709049E-02 74 25 4.38754454E-01 1.55166357E-01-3.69245014E-01 1.20971933E-01-6.63189261E-01 74 26-8.27494891E-02 6.38765187E-01-1.19800948E-02-3.83255051E-02-4.66437749E-02 74 27 2.92690378E-02 1.16896383E-01 5.37980102E-02 -75 1 7.17162456E-02-1.10958054E-01 1.61823060E-01-5.45019977E-02 2.22320422E-02 +75 1 7.17162456E-02-1.10958053E-01 1.61823060E-01-5.45019977E-02 2.22320422E-02 75 2-1.47205956E+00-3.31675085E-01-1.66625160E+00 6.10275288E-01-7.29137362E-03 -75 3-8.24405465E-02 1.93099713E-01 2.92896905E-01 2.03162539E-01 1.34209248E+00 +75 3-8.24405464E-02 1.93099713E-01 2.92896905E-01 2.03162539E-01 1.34209248E+00 75 4 1.26811661E+00-4.58747719E-01 1.85249452E-01-4.54103623E-02 4.48690002E-02 75 5-1.42853030E-01-2.59206314E-01 3.08858712E-01 1.40888518E+00-9.85660875E-01 75 6-7.65507382E-01-1.78093248E-01 2.83170076E-02-2.83608331E-02-1.90976331E-01 75 7 1.84997651E-01 1.73404275E-01-1.40980275E+00 1.66610797E+00 2.18495121E-01 -75 8 6.31482905E-02 1.33534366E-05-3.69021966E-03-3.89852552E-02 6.63134911E-02 +75 8 6.31482905E-02 1.33534369E-05-3.69021966E-03-3.89852552E-02 6.63134911E-02 75 9 4.96575225E-02 1.03451679E-01 6.65589455E-02-1.60322119E-01-1.27557576E-01 75 10-4.15000963E-02 5.26813164E-02 6.83685412E-02 5.79105096E-02-1.05268081E-01 -75 11 9.84199582E-01 1.96681589E-03 2.35721971E+00-8.41762403E-01 1.33488415E-02 +75 11 9.84199582E-01 1.96681585E-03 2.35721971E+00-8.41762403E-01 1.33488415E-02 75 12-1.38610361E-02-8.30895874E-02 9.97193555E-02 2.25285052E-02-1.66919620E+00 75 13-1.33995373E+00 1.23178418E+00-7.32460651E-01-1.40040439E-02 3.63945627E-02 75 14-6.57094188E-02-4.76699973E-02-6.93889235E-02 2.07091994E-01-1.97615129E-01 75 15-1.08485043E-02-1.11732524E-01-2.10102644E-03 1.43105109E-02-2.41604686E-02 -75 16 7.94720557E-03-2.67195370E-02-5.78411588E-02-3.58532613E-03-1.35178839E-02 -75 17-3.14376090E-03 2.13354391E-03-2.87791841E-02-1.40684520E-03-3.43454811E-02 -75 18-7.24465980E-02 3.16798448E-01 4.65208457E-02-1.25977135E-01 5.04109416E-03 +75 16 7.94720557E-03-2.67195370E-02-5.78411588E-02-3.58532612E-03-1.35178839E-02 +75 17-3.14376089E-03 2.13354391E-03-2.87791841E-02-1.40684520E-03-3.43454811E-02 +75 18-7.24465980E-02 3.16798448E-01 4.65208457E-02-1.25977135E-01 5.04109415E-03 75 19-9.06377194E-03 1.16797800E-01-2.22494561E-01-1.63232720E-01-4.71406419E-01 75 20 7.78241669E-01 8.75875508E-01 1.28202001E+00 4.29867342E-01 7.27954104E-03 -75 21-3.82126592E-02-8.90960947E-02 7.01614712E-02-3.61770739E-02-1.10213962E-01 -75 22 7.60484911E-02-2.64578198E-02 1.53494990E-01 1.17414235E-02-2.81176576E-03 +75 21-3.82126592E-02-8.90960946E-02 7.01614712E-02-3.61770739E-02-1.10213962E-01 +75 22 7.60484910E-02-2.64578198E-02 1.53494990E-01 1.17414235E-02-2.81176576E-03 75 23 5.49463436E-03-1.00563762E-01 7.46998873E-02-4.27258345E-01-2.58188858E-01 -75 24-8.38170730E-02 8.53369134E-03-4.89946161E-02 2.64493434E-01 1.18406928E-01 -75 25-6.23353679E-01-1.01477130E-02 3.89680344E-01-8.69188280E-02 4.18410127E-01 +75 24-8.38170730E-02 8.53369136E-03-4.89946161E-02 2.64493434E-01 1.18406928E-01 +75 25-6.23353679E-01-1.01477130E-02 3.89680344E-01-8.69188279E-02 4.18410127E-01 75 26 2.18535438E-02-3.65672696E-01-8.15933381E-02-5.83184180E-02 4.46685013E-02 -75 27 2.13739995E-02-8.62629968E-04 1.43867085E-02 +75 27 2.13739995E-02-8.62629961E-04 1.43867085E-02 76 1 3.23458634E-02-2.75364758E-01 1.20456826E-01-5.92149549E-02 3.80928241E-02 -76 2-6.67734573E-01-9.73161497E-01-1.66890893E+00 2.85076425E-01 1.62645738E-04 +76 2-6.67734573E-01-9.73161497E-01-1.66890893E+00 2.85076425E-01 1.62645740E-04 76 3-2.28885599E-01 1.47488014E-01 1.13037085E-01-2.75502688E-01 9.22216944E-01 76 4 1.75699101E+00 3.57957703E-01 5.14621229E-01-6.12778801E-03-1.58071041E-01 76 5 1.17514852E-01-2.31928086E-01-1.43578948E-01 9.27981777E-01-6.65877125E-01 -76 6-1.41022946E+00 6.01798095E-01 8.42714296E-03-1.18387437E-01 1.59460120E-01 +76 6-1.41022946E+00 6.01798095E-01 8.42714296E-03-1.18387436E-01 1.59460120E-01 76 7-9.01510998E-02-2.32022909E-01-7.70856142E-01 1.61473366E+00-2.22199555E-01 76 8 6.21418313E-01-1.36290125E-03 7.00738577E-03 6.78808248E-02 1.29599055E-01 76 9 1.25875663E-01 1.67573516E-01-4.30504821E-02-2.70264154E-01-2.25191613E-01 -76 10-2.64359855E-02-3.62601511E-01-4.24624059E-02 1.86401439E-01-1.01413711E-02 +76 10-2.64359855E-02-3.62601511E-01-4.24624059E-02 1.86401440E-01-1.01413711E-02 76 11 1.15881351E+00-8.99092401E-01 2.31201096E+00-8.24240315E-01 2.87626778E-02 76 12-3.64402412E-01-8.31051064E-02 3.12691149E-01-1.45307261E-01-9.74714835E-01 76 13-1.16184011E+00 1.66354215E+00-9.57444880E-01-1.45467867E-03 1.41380846E-02 76 14-1.38480190E-01 2.14905026E-02 1.61812381E-02-1.83963850E-01-5.24273073E-02 76 15-6.12871614E-02 6.20381394E-02-4.41784964E-03 2.06394087E-02-1.07611771E-01 76 16-1.42239551E-02-3.59814740E-02-7.23968139E-02 1.03659333E-02 2.37463328E-03 -76 17-2.27918519E-02-9.03436070E-05-1.62659204E-02 7.78420594E-02-8.23399521E-02 +76 17-2.27918519E-02-9.03436073E-05-1.62659204E-02 7.78420594E-02-8.23399521E-02 76 18 1.04330015E-01 8.40191898E-02 1.20998488E-02 3.54494772E-02 4.19099270E-02 -76 19 1.08903348E-02-4.19465667E-01 7.85347611E-03 1.41268620E-01 3.06515670E-01 +76 19 1.08903348E-02-4.19465667E-01 7.85347610E-03 1.41268620E-01 3.06515670E-01 76 20 1.37868443E+00 7.05486748E-01 2.96937116E-01-4.53535061E-01 2.04226795E-02 76 21-7.50200247E-02-1.46239385E-01 1.36369391E-01-6.98359342E-02-7.20170190E-02 76 22 1.80518845E-01-7.46266331E-02 1.95695604E-01 1.27774624E-02-1.13587737E-02 76 23 2.50071140E-02 4.73449903E-02 1.02055624E-01-4.84992017E-01-3.08398773E-01 -76 24-1.77611012E-01-1.03634428E-02 8.13637990E-02-3.36178495E-02 2.46395088E-02 -76 25-5.45187628E-01-1.19821780E-02 2.50301408E-01-6.02009438E-03 1.80739024E-01 +76 24-1.77611012E-01-1.03634428E-02 8.13637990E-02-3.36178494E-02 2.46395088E-02 +76 25-5.45187628E-01-1.19821780E-02 2.50301408E-01-6.02009439E-03 1.80739024E-01 76 26-2.65659323E-03-1.67846770E-01-1.25965592E-01-9.97852743E-02 5.80383852E-02 -76 27 2.19690025E-02-2.35146668E-03 2.60049534E-02 -77 1 3.20346010E-02 1.64712098E-01 6.34676224E-02 4.29942010E-02-3.68497906E-03 +76 27 2.19690025E-02-2.35146667E-03 2.60049534E-02 +77 1 3.20346010E-02 1.64712098E-01 6.34676224E-02 4.29942010E-02-3.68497907E-03 77 2-8.83188075E-01 8.24097844E-01-2.52315382E-02 1.25869766E-01 5.58790060E-03 77 3 2.09231191E-01 3.11109495E-02-4.42676095E-02 1.74158091E-02 2.99408459E-01 77 4-6.11459938E-01-7.65245423E-01 8.66056222E-02-3.15194503E-02 1.86962265E-01 @@ -2252,10 +2252,10 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 77 9-2.26401822E-01-1.96260006E-01 1.32893476E-01-7.19126013E-01 3.49145137E-01 77 10-9.72672809E-03 2.97006126E-01 1.02513561E-01 2.67812009E-02 5.87195086E-02 77 11-1.59202200E-01 1.21387833E+00 7.62559580E-02 2.57516515E-01-1.05457496E-02 -77 12 2.74955673E-01 4.30316572E-02-1.23250888E-01 6.19882701E-02-4.91907186E-01 +77 12 2.74955673E-01 4.30316571E-02-1.23250888E-01 6.19882701E-02-4.91907186E-01 77 13-4.19775735E-01-8.02094287E-01 2.54778547E-01-7.61723819E-03 1.68084933E-02 77 14 8.80359609E-03-4.50336647E-02 6.34952269E-02 3.10179644E-01-7.05168656E-02 -77 15 5.21993574E-02-2.43482784E-04 6.46877856E-03-2.52334819E-02 1.17433130E-01 +77 15 5.21993574E-02-2.43482782E-04 6.46877856E-03-2.52334819E-02 1.17433130E-01 77 16 4.67951439E-02 1.83422052E-02 3.14501341E-02 3.58141294E-02 2.19317867E-02 77 17 1.27220611E-02 7.88859674E-03-3.45781863E-02 8.09810666E-02-4.07921750E-02 77 18 1.08154888E-02-7.04192497E-02-1.55125008E-01-4.73920656E-02 6.32898470E-02 @@ -2263,14 +2263,14 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 77 20 1.34075287E-01-3.84513808E-03 4.92724850E-01-5.75450844E-01-1.61202269E-02 77 21 1.00902492E-01 1.33134358E-01 4.20614908E-01-7.76348398E-02-1.28809688E-01 77 22-3.83544533E-01-3.19179839E-01 1.28245668E-01 2.37347834E-03-1.66104717E-02 -77 23-2.84610678E-02-1.97199188E-02-1.79447405E-02 5.57681916E-02 7.57655968E-03 +77 23-2.84610678E-02-1.97199188E-02-1.79447405E-02 5.57681916E-02 7.57655967E-03 77 24 1.53683702E-01 2.03351013E-02-8.55561611E-02 1.19026561E-01 1.04602578E-01 77 25-9.73269239E-02 8.57374640E-02 2.04298999E-01-4.77629618E-02 1.96502449E-01 77 26 2.55279836E-02-1.37946730E-01-1.60885128E-01-2.03726087E-01-4.10105545E-02 77 27 1.31566203E-02 2.64405625E-01 2.35961378E-01 -78 1-2.38267837E-02-1.92770315E-01 1.65610321E-01 8.47281876E-03 1.95670093E-01 +78 1-2.38267837E-02-1.92770315E-01 1.65610321E-01 8.47281874E-03 1.95670093E-01 78 2 1.82069579E+00 6.13225030E-02 1.81772233E+00-7.91698251E-01 7.77198774E-02 -78 3-3.33746927E-01 4.12523419E-03 2.08366096E-01-2.35649957E-01-1.90753905E+00 +78 3-3.33746927E-01 4.12523420E-03 2.08366096E-01-2.35649957E-01-1.90753905E+00 78 4-2.13847003E+00 6.99391104E-01-4.48447426E-01 3.27895489E-02-2.32178006E-01 78 5 9.60602868E-02-5.16128129E-02 1.84327802E-01-1.71276229E+00 1.26702875E+00 78 6 1.30599458E+00-3.02044919E-01-4.60318165E-02-2.02479327E-01-2.38743293E-01 @@ -2290,15 +2290,15 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 78 20-1.52803048E+00-9.05379364E-01-5.99632028E-01-9.27899503E-02 1.15865834E-02 78 21-1.48562824E-01-1.52495858E-01 1.91320569E-02-1.65695346E-02 3.04184081E-01 78 22 5.24799057E-01-4.35647821E-02-3.34959158E-01-1.49679868E-02 1.99965293E-02 -78 23-7.79212348E-03-1.58754471E-02 1.13604627E-02 4.36655682E-01 3.51200072E-01 +78 23-7.79212349E-03-1.58754471E-02 1.13604627E-02 4.36655682E-01 3.51200072E-01 78 24 6.33420469E-02-9.98090640E-02-5.45381254E-02-6.46449203E-02 2.09520411E-02 78 25 7.01887684E-01 2.21824824E-01-9.11907275E-01 8.28362628E-02-5.65810172E-01 -78 26-2.34964595E-02 5.36692039E-01-7.65667778E-02-4.86719680E-02-5.21715856E-03 +78 26-2.34964595E-02 5.36692038E-01-7.65667778E-02-4.86719680E-02-5.21715856E-03 78 27-6.89919695E-02 4.33840614E-02 1.01723314E-01 79 1 1.29771900E-04-1.83502177E-01 3.67648059E-02-5.06643859E-02 8.23790296E-02 79 2 1.26895331E-01 4.44731130E-02-1.52867387E-02-4.26072407E-02-2.96386623E-02 79 3-8.70583284E-02-7.20948840E-02-8.88999378E-02-6.74402657E-02 1.57362355E-01 -79 4-7.45088527E-03-1.01368956E-01 1.40570668E-01 3.80118742E-03-1.82651912E-01 +79 4-7.45088526E-03-1.01368956E-01 1.40570668E-01 3.80118742E-03-1.82651912E-01 79 5 1.11006558E-01 1.50119270E-01 4.49885007E-02 3.87905210E-01-2.85995636E-01 79 6-5.06990351E-02-1.06217536E-01 2.20459416E-02-2.24667894E-01 2.04801154E-01 79 7 7.55835727E-02 4.97337379E-02-6.56014967E-02-1.97332892E-01 2.33006654E-01 @@ -2309,10 +2309,10 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 79 12 3.95955944E-02-4.27052050E-01-1.21996671E-01-7.94706781E-02-6.42857886E-01 79 13 6.58613210E-01 7.33202390E-02 1.18171532E-01 2.19357125E-03 7.49944265E-03 79 14 2.71756794E-02 1.32276248E-02 1.73064032E-03-1.20253320E-01 1.48894826E-02 -79 15-2.57454206E-02 1.31698650E-02-3.80580787E-03-5.71187919E-03 9.55611957E-02 -79 16-2.32778529E-02-3.01148330E-02 1.39325730E-01-5.48852171E-02-2.13435586E-02 +79 15-2.57454206E-02 1.31698650E-02-3.80580788E-03-5.71187919E-03 9.55611957E-02 +79 16-2.32778528E-02-3.01148330E-02 1.39325730E-01-5.48852171E-02-2.13435586E-02 79 17-6.43139101E-02-6.92078728E-03 2.93567992E-02 7.07017909E-02-3.81175704E-03 -79 18-1.29239541E-02 8.07290765E-02-4.09950738E-02 5.47672708E-02 1.27085872E-04 +79 18-1.29239541E-02 8.07290765E-02-4.09950738E-02 5.47672708E-02 1.27085871E-04 79 19 7.76534815E-03 1.35990245E-01-1.58618778E-02 5.35889132E-03-1.62119606E-02 79 20-2.51727761E-01 9.43705568E-02-2.44707622E-01 1.13259780E-01-3.77551379E-02 79 21 3.09457259E-02-2.14488944E-01-1.54840064E-02-4.16741245E-02-5.85697049E-01 @@ -2326,13 +2326,13 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 80 2-1.40697756E-01 2.09679188E-01 2.94964897E-01 3.27599368E-01 2.63218533E-02 80 3-1.19890005E-01-1.96014859E-01 2.54402476E-01 3.43339484E-01 1.13282931E-01 80 4-6.20607627E-02-4.34453473E-01-4.24714242E-01-2.45396288E-03-1.65432108E-01 -80 5 1.57748743E-01-2.34106299E-01-3.28915962E-01 6.59019648E-02-1.50383718E-01 -80 6 5.29847992E-01 1.79410809E-01-1.21233717E-02-1.17142384E-01-1.30775058E-01 +80 5 1.57748743E-01-2.34106299E-01-3.28915962E-01 6.59019647E-02-1.50383718E-01 +80 6 5.29847993E-01 1.79410809E-01-1.21233717E-02-1.17142384E-01-1.30775058E-01 80 7 8.56020617E-02-1.74837775E-01 4.98146102E-02-1.51231772E-01-2.05958649E-02 80 8 1.51575157E-01 6.76238577E-03-4.73990536E-02-1.25219051E-01-3.77662013E-01 80 9-1.17936588E-01-1.01540791E-01 1.12468388E-01 8.91318053E-01 1.92878824E-01 80 10-7.79209992E-03-1.64416137E-01 6.87217858E-03-1.20995901E-01 5.92942137E-02 -80 11-4.45313398E-02 6.77443230E-01 1.82236088E-02 5.98212436E-02-1.48927960E-02 +80 11-4.45313397E-02 6.77443230E-01 1.82236087E-02 5.98212436E-02-1.48927960E-02 80 12-1.54126369E-01-9.33381908E-02 1.93939629E-01 2.03550028E-01 3.64875468E-01 80 13-1.23755171E-01-6.14487279E-01 3.32827853E-02-1.49012086E-03 1.96078681E-03 80 14 3.07530016E-02-1.67791697E-02-1.10887716E-02 1.01021379E-01 5.38833748E-03 @@ -2344,9 +2344,9 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 80 20 2.94567140E-01-1.84046668E-01 2.35627748E-01-1.45386665E-01-1.26121566E-02 80 21 1.72974018E-01 1.06564235E-01-6.18297627E-02-6.11657258E-02-3.71558252E-01 80 22-2.88671492E-01-1.57458587E-01 4.40715452E-02 4.72534243E-03-1.42862033E-02 -80 23-3.36581230E-02 3.28329272E-02 5.37288938E-03 7.36395115E-03-4.31161548E-02 -80 24 8.51287426E-02 7.88986815E-03 3.37279420E-04-1.11118912E-02 7.40051685E-02 -80 25-3.08651673E-02 1.43887045E-01-7.74068986E-03 2.08944266E-02-4.45254091E-02 +80 23-3.36581230E-02 3.28329272E-02 5.37288937E-03 7.36395116E-03-4.31161548E-02 +80 24 8.51287426E-02 7.88986816E-03 3.37279420E-04-1.11118912E-02 7.40051685E-02 +80 25-3.08651673E-02 1.43887045E-01-7.74068986E-03 2.08944266E-02-4.45254092E-02 80 26 8.14515553E-03 1.78224309E-02 2.47592067E-01 2.95296662E-01-8.86519659E-02 80 27-6.79196417E-02-7.74591276E-02-1.48369885E-01 81 1-6.73130508E-03-1.77221823E-01-2.43629458E-02-8.43679090E-02-1.39158670E-01 @@ -2357,15 +2357,15 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 81 6-4.22841098E-02 2.21695527E-02 2.43508097E-02-2.89437147E-01 2.43317667E-01 81 7 4.91500307E-02 8.57371264E-02-6.28245644E-01 7.26568887E-02 4.60916676E-01 81 8-1.78548000E-01-1.57585614E-02 1.00333301E-01 4.25483152E-01 3.17870048E-01 -81 9 4.89884816E-02-2.52763111E-02-5.29651306E-01-7.77608212E-01-1.55487499E-01 -81 10-5.13147015E-03-7.05095781E-02-1.85634596E-01-1.04563545E-01-6.42871459E-06 +81 9 4.89884817E-02-2.52763111E-02-5.29651306E-01-7.77608212E-01-1.55487499E-01 +81 10-5.13147015E-03-7.05095781E-02-1.85634596E-01-1.04563545E-01-6.42871871E-06 81 11 8.17643677E-01 2.74195541E-01 9.71182867E-01-3.46224220E-01 1.81521670E-02 81 12-2.70214398E-01-3.20255993E-01-2.82508987E-01 7.52225054E-02-4.95330966E-01 81 13-9.42556920E-01 5.25293033E-01-2.78577524E-01 8.53616361E-03-2.29927177E-02 81 14 4.22066184E-02-2.70691054E-02 5.25644017E-03-1.17580418E-01-8.10502592E-02 81 15-1.21623342E-01 2.95883057E-02 9.82280970E-03-1.41154423E-02-3.54461417E-02 -81 16-1.42340154E-02 7.77564881E-03-3.04685628E-01 1.42011779E-01-1.59153322E-03 -81 17 5.61876241E-02-1.69803156E-02 6.91140358E-02-7.44182632E-02 1.16616447E-01 +81 16-1.42340154E-02 7.77564881E-03-3.04685628E-01 1.42011779E-01-1.59153321E-03 +81 17 5.61876241E-02-1.69803156E-02 6.91140359E-02-7.44182632E-02 1.16616447E-01 81 18-2.69645106E-02 3.27555660E-01 1.45344220E-01-6.13197043E-02 4.42373668E-02 81 19-1.17963204E-02 3.01322361E-01-1.56706465E-01-7.68002305E-02-1.59942131E-03 81 20 7.52784018E-02 7.80641857E-01 2.91486034E-01 1.08170615E-01 1.23143232E-02 @@ -2375,18 +2375,18 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 81 24 3.45329140E-03 1.38102142E-01-1.03020107E-01 2.47678950E-01-4.12545550E-02 81 25-2.28037504E-01-1.75953871E-01 3.72319811E-01 1.31516984E-02 7.95187714E-02 81 26 2.59759192E-02-2.63398762E-01-1.52751167E-01-3.04314334E-01-1.21578069E-01 -81 27-9.21774877E-03 1.41354992E-01 8.13879631E-02 +81 27-9.21774876E-03 1.41354992E-01 8.13879631E-02 82 1 4.55578098E-02-2.14371531E-02 3.89231829E-02 4.16707503E-02 3.75148616E-01 82 2-9.85355864E-01 7.05177011E-01-4.73957642E-01-1.50977269E-01-7.20473213E-03 -82 3 1.69123144E-01-2.04460293E-01-1.74493863E-01-6.45321158E-02 6.72230052E-01 -82 4 2.34937236E-01-6.99285425E-01 2.69647114E-01-2.73180060E-02 9.39063350E-03 -82 5-5.61863477E-03-8.25047427E-02 2.01492361E-01 8.33068905E-01-7.69152983E-01 -82 6 4.16608434E-01-4.58478453E-01 9.01518407E-03 1.02767893E-02-1.49792563E-01 +82 3 1.69123144E-01-2.04460293E-01-1.74493863E-01-6.45321159E-02 6.72230052E-01 +82 4 2.34937236E-01-6.99285425E-01 2.69647114E-01-2.73180060E-02 9.39063349E-03 +82 5-5.61863476E-03-8.25047427E-02 2.01492362E-01 8.33068905E-01-7.69152983E-01 +82 6 4.16608434E-01-4.58478453E-01 9.01518406E-03 1.02767893E-02-1.49792563E-01 82 7 6.71124937E-02-1.85192830E-01-9.93892302E-01 1.52585772E-01 6.54017945E-01 82 8-1.64000486E-03-8.22996893E-03 1.74970158E-02 1.54263751E-01-2.26548065E-01 -82 9 3.58459661E-01 1.88645041E-03-9.06983731E-02 5.69779544E-01-9.85088342E-01 +82 9 3.58459661E-01 1.88645043E-03-9.06983731E-02 5.69779544E-01-9.85088342E-01 82 10-3.12763661E-02 1.06336610E-01 1.22576679E-01 8.50608797E-02-9.59184050E-02 -82 11 2.09912084E-01 8.26766184E-01 6.68936987E-01 1.03234693E-01 1.72089018E-02 +82 11 2.09912084E-01 8.26766184E-01 6.68936987E-01 1.03234693E-01 1.72089017E-02 82 12 1.23930219E-01-3.69205921E-01-1.31643117E-02-3.24170084E-01-8.13689543E-01 82 13-4.64221228E-01-5.24762568E-01 4.77036222E-01 2.96817380E-03-5.08182949E-03 82 14 4.40583965E-02-3.62544806E-02 7.43514278E-02 1.01335876E-01-2.64616050E-02 @@ -2395,7 +2395,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 82 17 1.74318391E-02-5.59595169E-03 4.27265194E-02-1.81268872E-02 7.50247592E-02 82 18-4.50303988E-02-9.00664288E-02 9.67811383E-03-1.13504354E-01 7.83863609E-02 82 19-1.85671726E-02 3.96871627E-02 7.14688380E-02-9.09201620E-02 1.26173957E-01 -82 20 6.21782898E-01 7.95665153E-02 5.53080939E-01-3.06533759E-01 3.07682375E-03 +82 20 6.21782898E-01 7.95665153E-02 5.53080939E-01-3.06533758E-01 3.07682375E-03 82 21 2.43376473E-01 2.71851916E-01 2.35591353E-02-2.30165190E-01-3.20005424E-01 82 22-6.22975629E-01-6.22508433E-02 1.08722888E+00-6.09494951E-04-4.00844321E-02 82 23-4.33708508E-02 1.25407616E-02-2.03492154E-01 5.87272092E-01-2.12135864E-01 @@ -2405,23 +2405,23 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 82 27 1.93353751E-01-1.83821384E-01-3.85330452E-01 83 1 1.70225344E-02-1.58462870E-01-9.96504437E-02-5.85814077E-02 1.62071823E-01 83 2-3.51953809E-01 8.56828672E-02-5.20602125E-01 4.67820925E-02-1.41498818E-02 -83 3 3.15426249E-04 1.61541855E-01-4.13457792E-02-1.96142065E-01 5.24911628E-01 +83 3 3.15426248E-04 1.61541855E-01-4.13457792E-02-1.96142065E-01 5.24911628E-01 83 4 3.13278373E-01-6.66826916E-02 3.47956622E-01-2.72461203E-02-8.90305108E-02 83 5-5.87806822E-02 1.28760481E-01 1.65865446E-01 6.42139738E-01-4.32293428E-01 83 6-5.03145600E-01-1.88806958E-01 2.99176867E-02-9.59248472E-02 1.99937412E-02 83 7 3.40283264E-02-1.44157054E-01-4.67608711E-01 5.45925928E-01 2.88088351E-01 83 8 1.80112688E-01 5.99892953E-03-9.14369268E-03 1.04393622E-01-1.61639440E-01 83 9-6.56586630E-01-1.30328849E-01-4.12206821E-01 4.63284242E-01 1.80627439E+00 -83 10-1.01138361E-02-1.05343108E-01 3.33015350E-02 8.92031739E-02-6.34683170E-02 +83 10-1.01138362E-02-1.05343108E-01 3.33015350E-02 8.92031739E-02-6.34683170E-02 83 11 6.16369426E-01-2.35436508E-01 4.92331014E-01-1.64348941E-01 3.72908269E-03 83 12-3.05383364E-02-1.88674739E-01 6.82289331E-02-8.22971270E-02-7.32432732E-01 -83 13-4.11017096E-02 2.95445459E-01-1.35987307E-01 2.38404066E-03-4.25704706E-03 +83 13-4.11017096E-02 2.95445459E-01-1.35987307E-01 2.38404066E-03-4.25704707E-03 83 14 4.76627303E-03-5.83148966E-03-1.67967614E-02-8.89174519E-02 6.83766773E-03 83 15-3.78740069E-02 5.64706009E-03-3.18707188E-02 3.53930288E-02 2.51273616E-03 83 16-1.70210941E-02-5.78660034E-02 8.06507797E-01-1.76643271E-01-1.01368649E-01 83 17-3.65954044E-01-1.28822980E-03 5.27522302E-03 1.32200289E-02-1.33417865E-02 -83 18-3.00632620E-02 6.78774162E-03 3.31141903E-02-1.05347410E-02 1.54448244E-02 -83 19-3.39312734E-03-9.18112871E-02 1.06031266E-01-8.67505695E-03-8.67989405E-02 +83 18-3.00632620E-02 6.78774161E-03 3.31141903E-02-1.05347410E-02 1.54448244E-02 +83 19-3.39312734E-03-9.18112871E-02 1.06031266E-01-8.67505696E-03-8.67989405E-02 83 20 2.79323006E-01 4.83077743E-02 3.32529176E-02 1.51533767E-01 6.73400323E-03 83 21-1.62344209E-01-7.93117445E-02-6.37430578E-02-2.74118357E-01-2.73962012E-01 83 22 1.17527721E-01-2.95161375E-01-1.06694089E+00 3.81249995E-04 6.18197684E-02 @@ -2432,17 +2432,17 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 83 27-6.14587123E-01 2.09155340E-01 3.36882096E-01 84 1 5.44485443E-03 1.23453866E-01 2.75884763E-01 3.83988498E-01 1.42518921E-01 84 2 3.52010485E-01-2.14372797E-02-1.08696140E-01-2.30789319E-01-1.18509009E-02 -84 3-2.58410349E-01-3.27184013E-01-2.21511184E-01-5.85579768E-03-3.71928642E-02 +84 3-2.58410349E-01-3.27184013E-01-2.21511184E-01-5.85579767E-03-3.71928642E-02 84 4-1.17668177E-01 2.12396060E-01-1.16254430E-01 5.68858130E-02 3.01055791E-02 84 5 7.77636364E-02-2.68579123E-01 1.41808044E-01-1.99542792E-01 3.93450776E-01 84 6 7.30303032E-01-2.39451700E-01-5.38624212E-02-9.94537381E-02 3.01524060E-01 84 7-3.75054959E-01-1.07976483E-01 3.85823864E-01-8.91690691E-01 2.96285226E-01 84 8 1.02926691E-01 2.15664792E-03 5.87683297E-03-3.49208067E-02-1.39121713E-01 -84 9-1.13045195E-01 2.38813533E-02 2.77941405E-03 3.42876054E-01 3.10619255E-01 +84 9-1.13045195E-01 2.38813533E-02 2.77941404E-03 3.42876054E-01 3.10619255E-01 84 10-4.26458440E-03 1.96567340E-02 1.87058719E-01-4.09369420E-03 4.17294659E-02 84 11-1.04979981E+00 3.31086712E-01 3.73289860E-01-1.06309294E-03 1.54113329E-02 -84 12-1.84114045E-01 2.88700093E-02-1.48277582E-01 1.60520789E-01 3.50698670E-01 -84 13-1.32081016E-01-2.95221099E-01-9.85658929E-02-1.34096009E-03-2.14148250E-02 +84 12-1.84114045E-01 2.88700092E-02-1.48277582E-01 1.60520789E-01 3.50698670E-01 +84 13-1.32081016E-01-2.95221099E-01-9.85658930E-02-1.34096009E-03-2.14148250E-02 84 14-7.32065729E-02-1.33547558E-01 1.89986463E-02 3.26324543E-01-1.34321050E-01 84 15-2.73966394E-02-4.40251262E-02-7.75632793E-03 2.00186031E-02-8.30948272E-04 84 16 1.49667039E-02-1.75947481E-02 1.55209760E-01-6.71598842E-02-4.67666866E-03 @@ -2453,7 +2453,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 84 21-7.28558894E-02-1.09666801E-01 3.09817485E-02-1.88828726E-02-2.49459298E-02 84 22 2.15237359E-01-1.98985386E-01-2.77652948E-01 1.18772265E-03 3.16320410E-02 84 23 2.63894913E-02 4.85322603E-02 3.92713459E-02-3.28793635E-01-1.55774698E-02 -84 24 2.96630034E-02-8.10596303E-02-4.06465059E-02 2.74601213E-01-2.24824384E-03 +84 24 2.96630034E-02-8.10596303E-02-4.06465059E-02 2.74601213E-01-2.24824383E-03 84 25 4.87344944E-02-2.11343932E-01-1.57259332E-01 1.45501118E-01-1.95483107E-01 84 26-3.09353250E-01 1.63137608E-01 4.72174300E-02 1.61937350E-01-2.51210239E-02 84 27-1.21016735E-01-1.64994676E-02 1.12163203E-02 @@ -2463,7 +2463,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 85 4 6.27098260E-02-1.65050005E-01-3.03058087E-01-1.04401466E-02-1.08232540E-01 85 5-2.71564363E-02 2.53323534E-01-1.17569309E-01-1.21107048E-01 1.96993864E-01 85 6-3.89542613E-01 1.05341014E-01 2.00162420E-02 9.04631852E-03 6.03892633E-02 -85 7-1.11332045E-01-6.74420444E-01 1.22517536E-01 4.65665774E-04 9.23767178E-02 +85 7-1.11332045E-01-6.74420444E-01 1.22517536E-01 4.65665776E-04 9.23767178E-02 85 8 9.74786872E-01-1.61607720E-03 5.72546526E-03-1.44421899E-02-1.38297506E-02 85 9 1.44379594E-01 2.88253934E-02 8.54887977E-02 4.52683201E-02-4.22714114E-01 85 10 1.46152117E-02-5.37389670E-02-2.53977562E-01-6.73656192E-02 5.39038886E-02 @@ -2485,25 +2485,25 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 85 26 7.54108127E-02 5.71322983E-02-1.45277136E-02-3.68695397E-02 5.59321640E-02 85 27 1.38848088E-01-6.38737999E-02-1.22877254E-01 86 1-9.55436275E-03 2.51144179E-01 3.49312598E-01 2.84896059E-01 1.91379312E-03 -86 2-2.72960634E-01-4.58554411E-01-2.71276414E-01-6.21330247E-02-8.79838069E-03 +86 2-2.72960634E-01-4.58554411E-01-2.71276414E-01-6.21330247E-02-8.79838070E-03 86 3 2.28096109E-01 3.73982447E-01 2.17422004E-01 6.64979587E-02-3.02079854E-01 86 4-3.61688482E-01-3.00907627E-01-3.33582706E-02 4.06924932E-02 5.49896829E-01 -86 5 6.04526943E-02 2.73562833E-01-1.52405575E-01-4.90672736E-01-1.34232955E-01 +86 5 6.04526942E-02 2.73562833E-01-1.52405575E-01-4.90672736E-01-1.34232955E-01 86 6-2.96468397E-01 1.72377713E-01 3.61098319E-02 5.49398876E-01 3.07993906E-01 86 7-1.08803859E-01 7.84655589E-02-4.70982410E-01-3.86540693E-01-3.00459514E-03 86 8-5.78843262E-02-3.11717329E-03 1.07194912E-02 7.62987247E-02-1.93352598E-02 86 9-3.29590368E-02 1.05307845E-01-8.47648830E-02 4.78346672E-02 1.12955540E-01 86 10-1.84479559E-02-2.47345581E-02 2.00678288E-02-1.69524589E-01 7.56491369E-02 -86 11-4.35107038E-01-2.69921086E-03 5.13501525E-01-1.57477637E-01-1.41176904E-02 +86 11-4.35107038E-01-2.69921088E-03 5.13501525E-01-1.57477637E-01-1.41176904E-02 86 12-7.18453281E-02-1.00543893E-01 1.16402384E-01-2.57279450E-02-2.35343106E-01 86 13 1.55210883E-01-1.07368698E-01 3.89366192E-03 2.07531536E-03-2.86536703E-03 86 14-4.51601622E-03-1.34995326E-02 8.62875116E-03 1.42586781E-02-1.90299984E-02 86 15-5.87123564E-02 1.17718852E-02-2.63063246E-03 2.99078809E-03-3.45412119E-02 86 16 3.00827315E-04-2.51404092E-02-1.76804754E-02-7.40204876E-03-1.12273411E-02 86 17-2.74926121E-02-1.96642083E-03 1.06198609E-02 9.43319537E-03 1.77492924E-02 -86 18-8.41816664E-03 5.33305251E-02-6.41475378E-03-6.06816458E-02 2.32192862E-02 +86 18-8.41816664E-03 5.33305251E-02-6.41475379E-03-6.06816458E-02 2.32192862E-02 86 19 4.82222285E-03 2.65126082E-02-8.07787990E-02-1.42294136E-01 2.66076879E-02 -86 20 2.91788405E-01 2.72328981E-01 3.55649065E-01-5.26259750E-02 6.88543608E-03 +86 20 2.91788405E-01 2.72328981E-01 3.55649065E-01-5.26259749E-02 6.88543608E-03 86 21-5.07577344E-02-2.89587973E-02-1.65647318E-02-7.71756743E-02 2.78145193E-02 86 22 1.36435607E-01 3.31800499E-03 5.20669487E-02 2.45436679E-03-8.32676006E-03 86 23-5.57253964E-02-2.47385825E-02-2.94305513E-03 4.38509684E-02 5.76370316E-03 @@ -2513,58 +2513,58 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 86 27-6.34461479E-02 6.02628035E-03 5.74582424E-03 87 1-2.61406292E-02-3.87794646E-01-2.43938475E-02 1.81332462E-01 1.18969640E-01 87 2 6.41303630E-01 3.48299205E-01-1.93626212E-01-2.81401495E-01 6.06982661E-03 -87 3 1.35671961E-01 5.39778543E-02 3.97818184E-02 2.18281183E-01-7.87094196E-02 -87 4-5.18468459E-01-2.11481781E-01-3.68420420E-01-7.16073131E-04-1.90401061E-01 -87 5-3.52401671E-03 2.97698202E-01-3.03926420E-01 1.49880157E-01 1.95354840E-01 +87 3 1.35671961E-01 5.39778542E-02 3.97818184E-02 2.18281184E-01-7.87094197E-02 +87 4-5.18468459E-01-2.11481781E-01-3.68420420E-01-7.16073132E-04-1.90401061E-01 +87 5-3.52401670E-03 2.97698202E-01-3.03926420E-01 1.49880157E-01 1.95354840E-01 87 6 8.07096165E-02 4.27565767E-01 1.61977450E-02 1.23177663E-02-1.55883661E-01 -87 7 1.33569590E-01 1.52905339E-01 3.34053416E-01-1.84154894E-01-4.09463268E-02 -87 8-3.38156461E-01-2.40539597E-04 3.27972731E-02-1.73662568E-02-1.80188634E-01 +87 7 1.33569590E-01 1.52905339E-01 3.34053416E-01-1.84154894E-01-4.09463267E-02 +87 8-3.38156461E-01-2.40539598E-04 3.27972731E-02-1.73662568E-02-1.80188634E-01 87 9-7.05126012E-02-2.05366899E-01-1.22944552E-01 4.79935236E-01 2.04981764E-01 87 10 5.52192769E-03-2.36701709E-01-1.00416658E-01-3.36566792E-02-2.47924243E-01 87 11-7.21607021E-01 3.67833676E-01 5.53935834E-01 2.64526981E-01 3.81963540E-03 -87 12 9.16434520E-02 1.14728162E-01-5.55808765E-02-3.83144577E-01-4.34268146E-01 -87 13-7.98488878E-02-2.65898180E-01 6.32474886E-01 3.71785314E-03-3.68272716E-02 +87 12 9.16434520E-02 1.14728162E-01-5.55808766E-02-3.83144577E-01-4.34268146E-01 +87 13-7.98488877E-02-2.65898180E-01 6.32474886E-01 3.71785314E-03-3.68272716E-02 87 14-1.07374173E-01-1.13081674E-01 1.18504171E-01 2.34724747E-01-1.39834679E-01 -87 15-7.66514125E-02-1.98769186E-02 4.26212123E-03-5.53357856E-02-7.29684932E-02 +87 15-7.66514125E-02-1.98769186E-02 4.26212123E-03-5.53357857E-02-7.29684932E-02 87 16 6.55029248E-02 4.69313314E-02 2.77781029E-01-6.53871905E-03 7.54746109E-03 87 17-1.95328218E-02 2.19490569E-03-4.00041575E-02 6.05704578E-02-5.38150663E-02 -87 18-3.64183885E-03 3.50025139E-01 3.38863170E-02-6.00426969E-02 1.28797628E-01 +87 18-3.64183886E-03 3.50025139E-01 3.38863170E-02-6.00426969E-02 1.28797628E-01 87 19-1.06781327E-02 1.28096575E-01-3.07213066E-01-2.62821742E-01 2.26757095E-01 87 20 1.80483533E-01 1.00596365E+00 9.97185146E-01-5.03245753E-01-1.48629987E-03 87 21-1.23339529E-01-7.45431778E-02 1.53289023E-01 1.58136328E-01 2.75828025E-01 -87 22 4.42746109E-02-4.26197937E-01-5.82041197E-01-2.22994983E-03 2.83996826E-02 -87 23-2.81765592E-02-2.49362086E-02 1.03670382E-02-2.22579259E-01 1.87353133E-01 +87 22 4.42746110E-02-4.26197937E-01-5.82041197E-01-2.22994983E-03 2.83996826E-02 +87 23-2.81765592E-02-2.49362087E-02 1.03670382E-02-2.22579259E-01 1.87353133E-01 87 24 5.74699104E-02-1.25831959E-01-5.46732382E-02 3.20656823E-01-3.31243050E-01 -87 25-1.54301335E-01 6.51934474E-03-8.67994975E-02-1.78359467E-01-1.07832902E-01 -87 26 3.24510143E-03 3.46141767E-02 4.22141042E-02 1.94798867E-01 7.94651686E-03 +87 25-1.54301335E-01 6.51934472E-03-8.67994975E-02-1.78359467E-01-1.07832902E-01 +87 26 3.24510142E-03 3.46141767E-02 4.22141042E-02 1.94798867E-01 7.94651686E-03 87 27-1.01129357E-01-5.38980642E-02-5.58143181E-02 -88 1-2.02052512E-02-1.88797710E-01 9.15442263E-02-1.10905795E-02-3.96892009E-01 +88 1-2.02052512E-02-1.88797710E-01 9.15442263E-02-1.10905794E-02-3.96892009E-01 88 2-1.58091848E-01 3.47791368E-01 1.95179246E-01 7.50430745E-01 1.96372088E-02 88 3 2.03526902E-01-1.76329705E-02-1.60850312E-01-3.38928623E-01 1.45894599E-01 -88 4-2.06306471E-01-1.33337931E-01 6.03343409E-01 3.35299709E-03-8.35697557E-02 +88 4-2.06306471E-01-1.33337931E-01 6.03343409E-01 3.35299710E-03-8.35697557E-02 88 5-7.61461348E-02 3.64456302E-01 3.11234400E-01 6.53470359E-02 2.18742101E-01 88 6-1.21795065E-01-6.81486559E-01-1.74593226E-03 1.61939951E-01-1.93032790E-01 88 7 4.66194808E-02-1.06223657E-01-1.99431714E-01-1.06498098E-01 4.46251119E-02 -88 8 6.61660451E-02 1.42437750E-03-1.05524432E-02-6.91673199E-02 2.80345378E-02 +88 8 6.61660451E-02 1.42437750E-03-1.05524432E-02-6.91673199E-02 2.80345377E-02 88 9 1.05910362E-01 6.06788593E-02 2.03338413E-01-1.47775205E-01-4.01648127E-01 -88 10 6.19537054E-03-2.06451887E-01-1.73968199E-01 3.19673587E-02 2.52012096E-02 -88 11-6.78516320E-01 1.25206540E+00 5.77051391E-01-9.71857452E-02 1.51422967E-03 +88 10 6.19537054E-03-2.06451887E-01-1.73968199E-01 3.19673586E-02 2.52012096E-02 +88 11-6.78516320E-01 1.25206540E+00 5.77051391E-01-9.71857451E-02 1.51422967E-03 88 12-2.12458972E-02 8.93636681E-02 2.53254989E-01 2.66501437E-01 1.99747188E-01 88 13-7.59627089E-01-9.42827925E-01-3.37332589E-01 9.60191335E-03-5.55532957E-02 88 14-2.13606820E-02-1.91433750E-01-1.45441119E-02 2.94862418E-01-8.01666978E-02 88 15-1.09006996E-01 6.64880853E-02-3.60415032E-03 4.07930733E-02 7.04068743E-02 88 16-2.31416914E-02-6.25972158E-02-2.23666853E-01 4.84378502E-02-3.42493855E-03 -88 17-2.67186612E-02 5.27692833E-04-8.74125187E-03 2.02983680E-02 2.11542541E-02 -88 18 1.03790903E-01 6.71552130E-02 1.82098170E-02-1.55203343E-01-3.91116258E-02 +88 17-2.67186612E-02 5.27692833E-04-8.74125188E-03 2.02983680E-02 2.11542541E-02 +88 18 1.03790903E-01 6.71552131E-02 1.82098170E-02-1.55203343E-01-3.91116258E-02 88 19-1.84826570E-02 6.46568895E-02-6.55158339E-02-4.21587768E-01 1.26114416E-01 88 20 7.55703778E-01 4.65581257E-01 1.36477051E+00-2.92070599E-01 1.88649237E-03 88 21 1.96654509E-01 8.79871101E-02-6.52120075E-02-2.27176100E-01-5.24970655E-01 88 22-3.22861665E-01 2.32732457E-01 7.71685617E-01 2.53508472E-03-1.54166054E-02 88 23 9.52881546E-02 6.86212062E-02-3.28044064E-03 6.80222340E-02-3.31629654E-01 88 24 9.01869439E-02 1.21717404E-01-4.38214957E-02 2.66859543E-01-1.88608129E-01 -88 25-8.78303673E-02 1.56602251E-01 8.57823565E-02-4.75629068E-02-8.66829962E-02 -88 26 3.85235646E-02 7.87751453E-02-3.07728127E-02-7.73944107E-02 1.77180793E-02 -88 27 1.56077812E-01 4.00171811E-03-5.39535286E-02 +88 25-8.78303673E-02 1.56602251E-01 8.57823564E-02-4.75629069E-02-8.66829962E-02 +88 26 3.85235646E-02 7.87751453E-02-3.07728127E-02-7.73944106E-02 1.77180793E-02 +88 27 1.56077812E-01 4.00171810E-03-5.39535286E-02 89 1-1.20251563E-02 8.78511178E-02-8.46790773E-02 8.17828655E-02 1.09978382E-01 89 2 4.44306624E-02 1.45660706E-01 4.71200580E-02-3.43884587E-01 3.34883852E-03 89 3-6.53528691E-02 3.46722177E-02 2.78313946E-02 1.08034861E-01-1.25717463E-01 @@ -2578,22 +2578,22 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 89 11-2.39822411E-02 1.10693500E-01-1.75903340E-01 3.75489510E-01 3.01127616E-03 89 12-1.54189603E-01 2.57473594E-01-1.08928916E-01 4.91158365E-02 5.82341233E-01 89 13-2.85547274E-01-3.50233992E-02-5.06573858E-02-6.42070992E-03 1.54067608E-02 -89 14-3.09633526E-02 4.43843792E-02 2.58691903E-02 7.71780229E-02 3.09485259E-03 +89 14-3.09633526E-02 4.43843792E-02 2.58691903E-02 7.71780228E-02 3.09485259E-03 89 15 7.08546951E-02-3.52494308E-02-3.19729724E-02 1.03745268E-01-8.56666900E-02 89 16-8.24889415E-02-3.30276041E-01-2.99526310E-01-5.08627473E-02-9.80779954E-02 -89 17-3.49075068E-01-3.42905656E-03 3.31887171E-02-4.08507952E-02 3.91369397E-02 +89 17-3.49075068E-01-3.42905656E-03 3.31887171E-02-4.08507953E-02 3.91369397E-02 89 18-2.55074510E-02-1.20729172E-01-2.43299043E-02-1.73341094E-02 3.83484343E-02 89 19 4.23912020E-03-1.37872439E-01-2.93213953E-02 9.34622798E-02 1.31695331E-02 89 20 5.25034453E-03-1.93347537E-01-9.84442592E-02-1.68727984E-01 3.91491706E-02 89 21-2.14973898E-01-2.33814309E-01-2.65059421E-01-9.95246816E-01-8.35244318E-01 89 22 8.67494115E-02 3.97892249E-01 1.50439846E+00-4.16835218E-03-1.61953432E-03 -89 23 2.04502703E-01-4.84837016E-02 8.20020001E-04 4.22925441E-01-3.75725966E-01 -89 24 4.12176500E-02 5.55603434E-02-6.60612363E-04-4.47493230E-02-8.54206148E-02 +89 23 2.04502703E-01-4.84837016E-02 8.20020000E-04 4.22925441E-01-3.75725966E-01 +89 24 4.12176500E-02 5.55603434E-02-6.60612361E-04-4.47493230E-02-8.54206148E-02 89 25 1.27664798E-01-6.87237081E-02-4.56641170E-02-4.87381697E-02-7.12608020E-02 89 26-5.88067217E-02 1.11646319E-01-1.15807042E-03-2.26670091E-02-1.64020345E-02 89 27 1.42428517E-01-3.74328624E-03-9.20030978E-03 90 1-2.17450308E-03 3.35666268E-02-1.66371854E-01 1.71015217E-02 2.25173875E-01 -90 2-1.92847937E-01 7.09143466E-03-1.36740402E-01-3.63669365E-01 1.18096400E-02 +90 2-1.92847937E-01 7.09143467E-03-1.36740402E-01-3.63669365E-01 1.18096400E-02 90 3 9.05533317E-02-3.01495725E-03-1.35332384E-01-2.21644224E-01-3.25854586E-02 90 4 7.01370229E-02 5.02860841E-01 3.96111337E-01-1.91397654E-03-3.32060933E-02 90 5 1.11863767E-01-2.42078052E-01-4.77433699E-01-1.23405913E-01-1.36860307E-01 @@ -2612,9 +2612,9 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 90 18-9.63312516E-02-4.69700324E-02-9.69894606E-03-9.78797942E-02 2.62746235E-02 90 19-1.99867603E-02 2.45270778E-01 2.84600467E-01-5.02672030E-01-1.02816718E-01 90 20 2.51285291E-01-1.63785708E-01 9.58065436E-01 3.57614995E-01 2.19755607E-03 -90 21-1.37607955E-01-1.93989958E-02-1.21446043E-01-2.56271457E-03 2.11173026E-01 +90 21-1.37607955E-01-1.93989958E-02-1.21446043E-01-2.56271458E-03 2.11173026E-01 90 22 1.18668375E-01 2.37197750E-01-7.31488281E-02-3.10912788E-03 2.27271891E-02 -90 23-8.86892631E-05 2.18506620E-02-6.85849941E-02-1.30390692E-02 2.59544881E-02 +90 23-8.86892610E-05 2.18506620E-02-6.85849941E-02-1.30390692E-02 2.59544881E-02 90 24-3.42367856E-02 4.21831979E-02-3.23308669E-02 1.36469103E-01 4.67858527E-02 90 25 2.99649439E-02 9.29768611E-02-1.40502379E-01 5.99523710E-03-5.22253672E-02 90 26-9.07681480E-03 3.85258293E-02-5.18987134E-02-8.57500327E-02 2.48688168E-03 @@ -2632,15 +2632,15 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 91 11-4.02784739E-01-3.87438116E-02 9.25338843E-01 1.38538859E-01-5.13695608E-04 91 12-9.33718673E-02 1.83389187E-01 6.01813916E-02-7.58166261E-02 3.90169813E-01 91 13-5.40591161E-01 8.83381523E-01-3.22854320E-01 3.40252413E-02-9.40082768E-02 -91 14 1.43947124E-01-1.30814726E-01 1.44177722E-01 4.55633556E-03 1.35563850E-01 +91 14 1.43947124E-01-1.30814726E-01 1.44177722E-01 4.55633558E-03 1.35563850E-01 91 15-3.47759524E-01 1.70625165E-01-4.51920605E-04-1.46284220E-02-3.48815688E-02 -91 16-1.37436728E-03-8.85849060E-03 7.90014514E-02-3.13410521E-03 1.00380902E-03 +91 16-1.37436728E-03-8.85849061E-03 7.90014514E-02-3.13410521E-03 1.00380902E-03 91 17-3.31514537E-02-8.80650893E-03 3.88058203E-02 1.05932616E-01 4.51360213E-02 91 18 6.09781300E-02-9.52369349E-02-3.13414404E-02-1.03001524E-01 4.07944979E-02 91 19-2.45532389E-02 5.76734588E-01 4.22384328E-01-4.72855065E-01 4.24990836E-01 91 20 3.67474669E-01-3.19820184E-02 5.50613046E-01-5.54168919E-01 7.13473099E-03 -91 21-8.63411520E-02-6.25963649E-02 2.44709723E-02-7.00913628E-03 5.51806964E-02 -91 22-2.31427002E-03-1.03518409E-01-1.12687422E-01 3.77042742E-03 2.43629753E-02 +91 21-8.63411520E-02-6.25963649E-02 2.44709723E-02-7.00913629E-03 5.51806964E-02 +91 22-2.31427003E-03-1.03518409E-01-1.12687422E-01 3.77042742E-03 2.43629753E-02 91 23 3.50536161E-02-5.09425270E-02 1.11876528E-01-4.05866863E-01-1.22443059E-01 91 24-7.43080903E-02-9.20736267E-02-1.41948332E-01 1.97056549E-01 1.82901701E-01 91 25 1.74378058E-01-8.78529066E-02-4.63995240E-02 9.62473445E-02-1.34393815E-01 @@ -2654,14 +2654,14 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 92 6-1.97222593E-01 1.09191397E-01 8.19394563E-03-7.92050261E-02 3.83917973E-02 92 7 5.83487392E-02 1.59686095E-01-1.12985964E-01 2.33276403E-01-7.37414708E-02 92 8-3.38088796E-01-1.89333684E-02 7.76571369E-02 7.04338083E-02-5.11486094E-01 -92 9 9.58176813E-02-1.78213720E-01-3.32896745E-01 1.34496888E+00-4.13074663E-01 +92 9 9.58176812E-02-1.78213720E-01-3.32896745E-01 1.34496888E+00-4.13074663E-01 92 10 3.14824634E-03 2.56871598E-01-2.41481001E-01-4.76729720E-02 1.83722124E-01 92 11 6.36513392E-01 9.97000497E-02 5.90241603E-01-4.70545496E-01-6.18708302E-04 92 12 4.51101304E-02-3.45212256E-02-2.28863550E-01 1.76845032E-01-4.29352709E-01 -92 13-4.20417736E-01 8.80770315E-01-6.09988061E-01-5.37583223E-03 3.65314173E-02 +92 13-4.20417736E-01 8.80770315E-01-6.09988061E-01-5.37583223E-03 3.65314174E-02 92 14-3.41823954E-02 8.77246189E-02-1.70322170E-02-1.67244416E-01 9.86171565E-03 92 15 1.88037529E-02-1.30341401E-02-1.90015005E-03 2.75504065E-02 4.06884144E-02 -92 16-4.61143851E-02-6.00021053E-02-1.48878941E-01 9.50505026E-03 2.42539348E-01 +92 16-4.61143851E-02-6.00021053E-02-1.48878942E-01 9.50505026E-03 2.42539348E-01 92 17-2.02259923E-03-3.12281874E-03 5.28029234E-03 1.97250364E-01-2.15871570E-01 92 18-4.97290751E-02 1.83792457E-02-2.46019189E-01 1.33349145E-01 6.21963077E-02 92 19 1.87127162E-02 1.02081152E-01-1.03340462E-01 2.46018082E-01-4.41249434E-02 @@ -2669,7 +2669,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 92 21-3.00554189E-01 1.16203559E-01 3.99045186E-01-1.38350177E-01 6.73585833E-01 92 22-2.65872246E-01-1.01292358E+00 3.43411730E-01 6.90333618E-03-9.95475118E-03 92 23 1.19721134E-02-2.96896371E-02 6.90427310E-02-2.19566619E-01-1.09706714E-01 -92 24 3.59557288E-02-5.85257620E-02-3.52049080E-01 2.44045229E-01-2.30580016E-03 +92 24 3.59557288E-02-5.85257620E-02-3.52049080E-01 2.44045229E-01-2.30580017E-03 92 25-1.63104843E-01-1.27042723E-01 1.89137821E-01 5.12544372E-03 4.89588016E-02 92 26 8.30940645E-03-5.16095297E-02-7.29707519E-02 5.08985353E-01-6.68401640E-02 92 27-8.13292470E-02-1.73493714E-01-5.43661050E-01 @@ -2677,12 +2677,12 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 93 2-5.78165242E-01 2.02114172E-01-1.85951897E-01 4.08984073E-01 1.76190301E-03 93 3 1.40134025E-01-1.21110506E-01 8.70835982E-02 2.09113190E-01 1.65053047E-01 93 4-1.21156248E-01-3.70990406E-01-5.83947277E-01 4.08137035E-03-1.12880266E-01 -93 5 4.78751600E-02 7.81209434E-03 1.34508806E-01 4.45244059E-01-2.05638194E-01 +93 5 4.78751600E-02 7.81209435E-03 1.34508806E-01 4.45244059E-01-2.05638194E-01 93 6-1.50323349E-02-4.19905195E-01-5.18950289E-03-5.55753479E-02 4.29869240E-02 -93 7-8.37393010E-02-1.34780541E-01 3.17988017E-02-2.46745168E-01 3.49178192E-01 +93 7-8.37393010E-02-1.34780541E-01 3.17988016E-02-2.46745168E-01 3.49178192E-01 93 8 3.36878981E-01-4.19915293E-02 1.46647559E-01 2.26815823E-02 1.18668320E-01 93 9-1.22965571E-01-9.05822067E-01-8.91603259E-01-6.15743056E-01 5.39530739E-03 -93 10 9.09060013E-04 2.40894442E-02-1.05324159E-01 4.05941111E-02 6.70561861E-02 +93 10 9.09060012E-04 2.40894442E-02-1.05324159E-01 4.05941111E-02 6.70561861E-02 93 11-5.71343571E-01 1.21532292E+00-2.51196409E-01-1.07441693E-01-5.67847989E-03 93 12 2.95638053E-01-6.44179523E-02 1.87864649E-02-2.24842991E-01 9.42290290E-02 93 13 1.11602490E-02-6.15185642E-01 9.51973293E-01-1.46768496E-02 5.72943229E-02 @@ -2690,7 +2690,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 93 15 1.77105467E-01-3.01356739E-02-5.25235295E-03 1.62052096E-02 6.59484435E-02 93 16-1.06435340E-01-1.55023054E-01-1.01959586E-01 2.81063958E-02-5.25113522E-02 93 17 7.08453566E-02 9.58294461E-03-1.19310293E-02 2.15965892E-01-1.71783355E-01 -93 18 7.82669213E-02-5.78858993E-01-4.76508624E-01-3.33020931E-03-9.95774480E-02 +93 18 7.82669213E-02-5.78858993E-01-4.76508624E-01-3.33020930E-03-9.95774480E-02 93 19 1.03148508E-02-3.25980993E-01 5.70052042E-02 2.64782393E-02-4.94322750E-03 93 20 8.99570609E-01-8.58650244E-01 4.49207240E-01-2.52000175E-01 1.70069282E-02 93 21-1.01268879E+00 3.32871455E-01-3.15142840E-01-1.21023697E-02 2.12999805E+00 @@ -2700,49 +2700,49 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 93 25-1.34038286E-01 5.80749615E-02-6.50079307E-02 9.74181759E-03 7.37672231E-02 93 26-2.57257472E-02-4.59458566E-02-3.75132325E-01-1.92924120E-01-1.70681654E-01 93 27-1.97643070E-01-2.56755965E-01 2.23607681E-01 -94 1 8.90944709E-03 2.73258004E-02-1.49595646E-01 1.91336442E-01 2.41280136E-01 +94 1 8.90944709E-03 2.73258005E-02-1.49595646E-01 1.91336442E-01 2.41280136E-01 94 2-1.05812261E+00 8.34989048E-01-1.10560480E+00-4.94851023E-01-5.12907514E-03 -94 3 1.60630909E-01-2.49227748E-01 8.21452185E-02-3.10708071E-01 9.95977567E-01 -94 4 1.28058109E+00-7.96794537E-01 1.29699710E+00 2.72768860E-04-3.29240356E-02 +94 3 1.60630909E-01-2.49227748E-01 8.21452185E-02-3.10708071E-01 9.95977568E-01 +94 4 1.28058109E+00-7.96794537E-01 1.29699710E+00 2.72768859E-04-3.29240356E-02 94 5 1.75257409E-01-3.07366574E-02-1.47595225E-01 7.88186612E-01-1.04564268E+00 94 6 8.17932281E-02 4.72047770E-01 1.08576744E-04 7.63795924E-02-1.42393336E-01 -94 7-5.58366621E-03 2.00399032E-01-1.49293076E+00 9.17546998E-01 4.80201464E-01 -94 8-6.77700253E-01-1.15166980E-02 7.56837297E-02 1.97408880E-02 4.19219173E-02 +94 7-5.58366623E-03 2.00399032E-01-1.49293076E+00 9.17546998E-01 4.80201464E-01 +94 8-6.77700253E-01-1.15166980E-02 7.56837297E-02 1.97408881E-02 4.19219173E-02 94 9-9.53996791E-02-3.03056819E-01-2.26915810E-01-2.61777359E-01 1.55508736E-01 -94 10 3.47562944E-03 1.67914516E-02 8.28266170E-02-3.40565037E-01-5.08650705E-01 +94 10 3.47562944E-03 1.67914516E-02 8.28266169E-02-3.40565037E-01-5.08650705E-01 94 11 9.28826050E-01 4.63351415E-01 2.18386878E+00 8.81170744E-01-3.15416996E-03 -94 12 4.54196657E-04 6.38067068E-02 1.40719844E-01 2.88364769E-01-9.71887314E-01 -94 13-1.78453774E+00-2.25919202E-01-1.25242630E+00 4.03734434E-04 1.78722150E-02 +94 12 4.54196643E-04 6.38067068E-02 1.40719844E-01 2.88364769E-01-9.71887314E-01 +94 13-1.78453774E+00-2.25919202E-01-1.25242630E+00 4.03734431E-04 1.78722150E-02 94 14-1.97029540E-02 1.07929052E-01 6.38494001E-03-2.53030368E-01-3.26738799E-02 -94 15-1.32767164E-01 3.87165904E-02 2.74813716E-03 4.85824118E-03 7.26089481E-02 +94 15-1.32767164E-01 3.87165904E-02 2.74813716E-03 4.85824117E-03 7.26089480E-02 94 16 2.20484190E-02-2.48195263E-02 4.48704945E-02 9.00020799E-02-6.74240638E-02 94 17 9.89919107E-02-9.90916485E-03 7.61554824E-02 2.12538041E-02-8.19424333E-02 -94 18 2.57069107E-01-7.47767384E-02-7.50370657E-02 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1.63320732E-01-2.50857058E-02 99 3 3.17470918E-01-1.30923073E-01 3.80123831E-01-2.11308263E-01-7.34937090E-01 99 4 5.88686453E-01-1.14123497E+00 3.92187903E-01 2.74833957E-02-2.78312211E-01 99 5-6.25211441E-01-8.36592694E-02-8.42110906E-02 2.35469126E-01 2.03116347E+00 @@ -2847,35 +2847,35 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 99 10 4.47254580E-03-1.29952713E-01-3.84787782E-02-9.44965141E-02 1.41934007E-01 99 11 4.03484231E-01 5.98273410E-01 1.39208473E+00-8.04845387E-01-7.55754146E-03 99 12 1.03989417E-01 2.20016317E-01-1.19908677E-01-1.78483236E-01-1.02921921E+00 -99 13-1.85247127E+00 4.81068586E-01 2.04301305E-01-1.07424135E-02 8.13442372E-02 +99 13-1.85247127E+00 4.81068587E-01 2.04301305E-01-1.07424135E-02 8.13442372E-02 99 14 6.09603472E-02-5.65453792E-02-7.52768820E-02-9.48970615E-02-1.00719729E-01 99 15 1.94464344E-02 4.12693657E-02-3.39793699E-03-8.47430470E-03 5.69393673E-02 99 16 7.94638671E-02 8.67212746E-02 3.45131878E-01 4.46848327E-02-1.01237904E-01 99 17-1.95280895E-01 3.03676304E-03-3.15948642E-03 2.51055046E-02 5.31368719E-02 -99 18 4.16753517E-02-1.46651970E-01-9.52515957E-02-1.49180558E-01-6.72417110E-02 -99 19-7.66380522E-03-4.31004743E-01-1.59676517E-03-6.25965358E-02-3.47069550E-02 -99 20 1.64843113E+00 1.94423277E-01 7.34765847E-01 9.29094249E-03-1.12958889E-03 +99 18 4.16753517E-02-1.46651970E-01-9.52515957E-02-1.49180558E-01-6.72417109E-02 +99 19-7.66380522E-03-4.31004743E-01-1.59676519E-03-6.25965358E-02-3.47069550E-02 +99 20 1.64843114E+00 1.94423277E-01 7.34765847E-01 9.29094252E-03-1.12958889E-03 99 21 3.43100809E-01 1.57781320E-01 3.22914137E-02-5.32433070E-03-8.49395374E-01 99 22-9.19022470E-01-5.90379054E-02 2.49826020E-02 7.16703978E-03-2.31905338E-02 99 23 5.11556884E-02-3.32291113E-02 1.30729780E-02-2.39595136E-01-3.07905311E-01 -99 24 4.59405748E-02 5.79926083E-02 3.04930275E-02-5.08059485E-02 1.76004830E-01 +99 24 4.59405748E-02 5.79926083E-02 3.04930276E-02-5.08059485E-02 1.76004830E-01 99 25-4.37228144E-01-3.70670781E-01 1.28109558E+00 3.98852681E-01-1.66160508E+00 99 26-2.72931179E-01 1.21095631E+00 7.41722669E-02-5.90839685E-02-1.09734477E-01 -99 27 1.53969363E-01 2.13138400E-03-1.76636288E-02 +99 27 1.53969363E-01 2.13138398E-03-1.76636288E-02 0 1-3.44436768E-03 2.50499600E-02 8.02387040E-02 1.13922479E-02 8.92566512E-02 0 2-4.20548996E-01-1.84071227E-01-4.38836911E-02-1.12826607E-01 3.42638734E-03 - 0 3-7.93090172E-02-1.28027674E-01-8.05905738E-02 6.75466435E-02-2.82024247E-01 + 0 3-7.93090172E-02-1.28027673E-01-8.05905738E-02 6.75466435E-02-2.82024247E-01 0 4 1.40223217E+00 7.70461861E-01-2.17252314E-01-4.66403771E-03 2.22003475E-01 0 5 1.05550645E-01 8.58238755E-02-1.66658029E-02-8.09429099E-01-2.33546227E-01 0 6-5.14316214E-01 1.48438970E-01-2.56809114E-03 3.05984247E-01-7.19090092E-02 - 0 7 2.25792510E-01-1.01875528E-01-1.04021729E+00 7.71912739E-01-8.47335210E-01 + 0 7 2.25792510E-01-1.01875528E-01-1.04021729E+00 7.71912739E-01-8.47335209E-01 0 8 5.23799771E-01-5.27390616E-03-2.48355871E-02-2.13515765E-02-4.62036809E-01 - 0 9 4.10242346E-02 1.31835207E-02-5.21245368E-02 5.53289840E-01 3.66766473E-02 - 0 10-1.00200254E-02-4.46930107E-03-7.50846405E-02 4.62005433E-02-5.10130958E-02 + 0 9 4.10242346E-02 1.31835207E-02-5.21245368E-02 5.53289840E-01 3.66766472E-02 + 0 10-1.00200254E-02-4.46930105E-03-7.50846405E-02 4.62005433E-02-5.10130958E-02 0 11 1.37321688E+00-1.36294009E-01-3.10348381E-01-2.99973240E-02-1.36851884E-03 0 12-2.77814173E-01 4.49777051E-02-2.29184556E-01-4.98606703E-02 1.42877120E+00 0 13-5.44975538E-01 1.62740138E+00-2.82346581E-01-5.20409163E-03 2.56065579E-02 - 0 14 3.98406108E-02-1.72634149E-01-7.37981755E-02 8.46551943E-03 4.72269278E-02 + 0 14 3.98406108E-02-1.72634149E-01-7.37981755E-02 8.46551941E-03 4.72269278E-02 0 15 2.65274920E-01 3.93194759E-02 5.69537959E-03-6.80413134E-02-5.33910889E-02 0 16-3.44629691E-01 1.33230332E-01 1.84391394E-01 8.21804919E-02 3.55433796E-01 0 17-1.70230276E-01 2.82044180E-02-2.12214235E-01 9.55384482E-02 1.72891140E-01 @@ -2885,33 +2885,33 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 0 21 1.67847963E-01 4.63647720E-02 5.26361962E-03 7.03396211E-03-4.40853008E-01 0 22-2.79874216E-01-3.12168176E-02 9.13344464E-03 8.27672948E-03-2.23567665E-02 0 23 7.13090015E-02 2.81421738E-01 3.69696789E-02-2.93792498E-01-3.28638234E-01 - 0 24-4.97000927E-01-1.61405652E-03 4.28429329E-01-5.55916348E-01-4.23980427E-02 - 0 25 1.68375717E-01 3.95411808E-02 3.16941309E-02-1.56187176E-02 2.88837470E-01 + 0 24-4.97000927E-01-1.61405651E-03 4.28429329E-01-5.55916348E-01-4.23980427E-02 + 0 25 1.68375717E-01 3.95411808E-02 3.16941308E-02-1.56187176E-02 2.88837470E-01 0 26-2.06620346E-02 4.68970948E-01-5.30661000E-01 7.58185217E-01-8.22368120E-02 0 27-7.16618310E-02 4.59232755E-01-6.58552353E-01 1 1-5.44967962E-03-4.98555262E-02 1.49634527E-02-1.37788370E-01-9.90684296E-03 1 2-2.84659045E-01 3.18688868E-01 8.96986891E-01-1.43891569E-01-5.10539220E-03 1 3 4.06508178E-01-4.58275593E-01-6.59109230E-02-2.75682773E-02-8.05323178E-01 1 4 1.92650901E+00 6.70842608E-01 1.65142357E-01 3.23414260E-03 2.99093782E-01 - 1 5-9.43240266E-02-4.13428139E-02-2.55923053E-04-1.28830044E+00 3.84550117E-01 - 1 6 1.50811725E-01-1.60409099E-02-4.99906416E-03 6.31028691E-01-1.30486510E-01 + 1 5-9.43240266E-02-4.13428139E-02-2.55923061E-04-1.28830044E+00 3.84550117E-01 + 1 6 1.50811724E-01-1.60409098E-02-4.99906416E-03 6.31028691E-01-1.30486510E-01 1 7 1.91173148E-01-1.23163443E-01-1.81208044E+00 7.45814373E-01-7.61039458E-01 - 1 8 4.73645478E-01-1.07047309E-03-3.16755723E-03 1.28882554E-01 3.57317740E-02 - 1 9-3.98420141E-01 4.81629270E-01 1.70145509E-02 3.80608546E-02 7.38898074E-01 - 1 10-8.37906293E-03-2.19781700E-01-2.38452472E-01 2.67733295E-01-8.84125946E-02 + 1 8 4.73645478E-01-1.07047308E-03-3.16755723E-03 1.28882554E-01 3.57317740E-02 + 1 9-3.98420141E-01 4.81629270E-01 1.70145509E-02 3.80608547E-02 7.38898074E-01 + 1 10-8.37906294E-03-2.19781700E-01-2.38452472E-01 2.67733295E-01-8.84125946E-02 1 11 1.08820415E+00 7.38913718E-01-1.57128851E+00 6.99571012E-01 1.20916596E-02 1 12-4.51434508E-01-1.74398156E-01-6.92890330E-02 9.40837445E-02 2.99077991E+00 1 13 1.06822058E-01 4.81591134E-01-4.74784784E-01-2.01799779E-02 6.05982561E-02 1 14 1.53139248E-01-1.43387602E-01 1.69246583E-01 4.49745319E-01-2.05725945E-01 1 15 4.46898813E-01-2.79135414E-01 1.69689029E-02-9.43060619E-02-2.11659616E-01 - 1 16 5.85130178E-02-8.39422977E-02-2.21212333E-01 1.26374751E-01-2.72491443E-02 + 1 16 5.85130178E-02-8.39422977E-02-2.21212333E-01 1.26374751E-01-2.72491442E-02 1 17 2.23873478E-01-1.25519673E-02 7.27127195E-02-1.30211738E-02 6.12289085E-02 - 1 18-1.39998483E-01-6.86951961E-02-6.43439802E-03-1.13118270E-01 1.86099727E-01 + 1 18-1.39998483E-01-6.86951961E-02-6.43439803E-03-1.13118270E-01 1.86099727E-01 1 19-8.43871478E-03 2.24125694E-01 2.21658512E-02 2.11813734E-01-2.09373099E-02 1 20-1.77535847E+00-7.74255022E-01-4.53375679E-01-1.34246667E-01 1.26816663E-02 - 1 21-2.78130199E-02-2.13691058E-01 3.18130390E-03 1.99666488E-02 4.47194975E-02 - 1 22 8.39728371E-01 3.10943178E-02 1.41832872E-01-3.68023819E-03 1.69683742E-01 - 1 23 6.57979448E-02-7.91711826E-03 1.10770302E-01-7.50146831E-01-4.37460769E-01 + 1 21-2.78130199E-02-2.13691058E-01 3.18130390E-03 1.99666488E-02 4.47194976E-02 + 1 22 8.39728372E-01 3.10943178E-02 1.41832872E-01-3.68023819E-03 1.69683742E-01 + 1 23 6.57979448E-02-7.91711824E-03 1.10770302E-01-7.50146831E-01-4.37460769E-01 1 24-1.81229839E-02-2.38890833E-01-2.36090156E-01 3.65744320E-02-9.99275909E-02 1 25 4.81102153E-01-3.73087890E-02 5.81251673E-01 1.19481033E-01-1.70975889E-01 1 26-8.93816138E-03 5.07219147E-01-4.64064195E-02 1.83383689E-01 3.57930471E-01 @@ -2919,237 +2919,237 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 2 1 6.29364383E-03-2.83301028E-01-1.53773370E-01 2.28387580E-01-1.71018882E-01 2 2 1.17199531E+00-3.47243756E-01-7.69751894E-01 1.56402203E-01-3.39864776E-03 2 3 1.42618457E-01-1.13406931E-01 1.07340307E-01 2.20708203E-02-4.69334477E-01 - 2 4 4.88256185E-02-3.08294519E-01 2.05378680E-01 1.53466114E-02-5.88389813E-01 + 2 4 4.88256184E-02-3.08294520E-01 2.05378680E-01 1.53466114E-02-5.88389813E-01 2 5-4.17206064E-01 1.68188585E-02-9.55986361E-02 1.53787939E+00 8.18450917E-01 2 6-1.96517072E-01 2.47046389E-01 6.94916684E-03-3.14184683E-01-1.74953407E-01 2 7-2.86386279E-01 1.66269044E-02 8.11249064E-01 2.01050507E-01 6.45479447E-01 2 8-1.38656683E-01 1.92086362E-02-6.26460120E-02 1.60233162E-01-2.07313121E-01 - 2 9 3.72889369E-02 4.61421357E-01 5.31263467E-02 1.64396056E-01-5.27323995E-02 + 2 9 3.72889369E-02 4.61421357E-01 5.31263467E-02 1.64396056E-01-5.27323996E-02 2 10-1.61411493E-03 1.80369897E-01 6.09417973E-02-1.06825889E-01-6.89125320E-02 - 2 11-4.69923232E-01-1.09065560E+00 7.08009502E-01 2.27480212E-02 8.58292815E-03 + 2 11-4.69923232E-01-1.09065560E+00 7.08009502E-01 2.27480211E-02 8.58292815E-03 2 12 3.44932410E-01-1.51999158E-01 8.71366425E-02 2.06420820E-01-1.51922020E+00 - 2 13 9.68676832E-01 2.17183324E-01-6.77226544E-01-7.11739290E-04 1.90340625E-02 + 2 13 9.68676832E-01 2.17183324E-01-6.77226544E-01-7.11739289E-04 1.90340625E-02 2 14 2.01314567E-02 1.32428517E-02 2.11391237E-01-1.65067956E-01-3.28795154E-02 2 15-4.57147204E-02-1.76869370E-01 4.86551028E-03 2.91728263E-02-3.43067738E-02 2 16-2.23482694E-01-1.29967652E-01-5.03145322E-01-6.09868428E-02 2.58445505E-01 2 17 2.92554152E-01 5.00258409E-03-6.43720252E-02 7.45806366E-02-1.25419732E-02 2 18-1.60497456E-01 1.86220156E-01-6.63763310E-02 6.08916312E-02 2.18339886E-01 - 2 19-3.86462075E-03-3.77856344E-02-1.59019777E-02-9.37924759E-03 5.59075452E-02 + 2 19-3.86462075E-03-3.77856344E-02-1.59019777E-02-9.37924760E-03 5.59075452E-02 2 20 2.43768747E-01 3.74859695E-01-1.16579372E-01-1.12322061E-01-1.33548607E-03 2 21-3.00899293E-01-2.20300143E-01-7.03080124E-02-2.25495697E-02 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3.92157756E-03 4.48110706E-02 10 14-1.29789533E-01 2.35147716E-01-1.82719420E-01-3.32192167E-01 1.93964251E-01 10 15-4.02969764E-01 2.89618359E-01-3.50905543E-03 2.01190556E-02-1.71097012E-02 10 16-2.14952562E-01 1.56548706E-01-9.43366236E-02-5.11272722E-02 3.03887859E-01 10 17-2.07089021E-01 2.01713156E-02-1.14402853E-01 2.79826289E-01 8.82505894E-02 -10 18 7.87875421E-02-7.25989625E-02-5.42963904E-01-7.30363674E-02-1.53172964E-01 +10 18 7.87875421E-02-7.25989626E-02-5.42963904E-01-7.30363674E-02-1.53172964E-01 10 19 1.06894577E-02-1.43017956E-01-1.59493237E-01-2.59962442E-02-1.63181214E-02 10 20 1.33420874E+00 1.08521472E-01 1.21265212E-01-1.04069244E-01-7.16677974E-03 10 21-2.04696974E-01-6.82211450E-02 3.92862871E-02-2.68657605E-02 3.12245090E-01 @@ -3158,24 +3158,24 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 10 24-1.98311660E-01-9.07971879E-02 2.38042915E-01-3.43789770E-01-9.91059145E-02 10 25-2.59116284E-01 1.92120304E-01-6.14363682E-02 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3.74690946E-02-4.42326990E-02 -11 9-1.43417750E-01-2.04215795E-01 2.16650539E-01 9.38871499E-03 2.44405884E-01 -11 10 9.17720593E-04 5.23515303E-01 1.13884296E-01-4.29171040E-02 9.64864281E-02 +11 9-1.43417750E-01-2.04215795E-01 2.16650539E-01 9.38871500E-03 2.44405884E-01 +11 10 9.17720592E-04 5.23515303E-01 1.13884296E-01-4.29171040E-02 9.64864281E-02 11 11-1.01757190E+00 3.84644764E-02 3.20875283E-01-4.00711900E-01 3.29635621E-03 11 12-1.34599185E-02 1.40547293E-01-1.33205977E-02-6.03036837E-02 3.09826461E-01 11 13-9.53882929E-01-4.82963917E-02 2.62388321E-01 4.39416577E-03-6.01050423E-02 11 14-1.99598046E-01 3.32080863E-02 7.38456863E-02 2.93927389E-01 4.34835338E-01 -11 15 6.81724058E-02-1.14327918E-01 7.30449639E-03-5.37463937E-02-2.69579118E-02 -11 16-4.86662037E-03 9.05369637E-02-5.57297541E-04 1.41707701E-02-6.83763048E-03 -11 17-1.01419679E-01 8.03497353E-03-4.75641336E-02 6.20867307E-03 3.59348522E-02 +11 15 6.81724058E-02-1.14327919E-01 7.30449640E-03-5.37463937E-02-2.69579118E-02 +11 16-4.86662036E-03 9.05369637E-02-5.57297542E-04 1.41707701E-02-6.83763049E-03 +11 17-1.01419679E-01 8.03497352E-03-4.75641336E-02 6.20867306E-03 3.59348522E-02 11 18-1.47125604E-01-3.88757849E-01-1.96212958E-01-1.56948953E-01 1.42961550E-01 11 19 8.69160068E-03 3.59681341E-01 2.36664691E-01 1.42482406E-01-3.04031521E-02 11 20 3.66878434E-02-1.08224638E+00-1.11936008E-01-6.79058285E-02 1.65065901E-02 @@ -3183,7 +3183,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 11 22 1.20075625E-01 2.03057565E-01 4.07233586E-01 2.19053595E-02-1.62640861E-01 11 23-4.47512776E-02 1.99111613E-02 3.15740366E-01-6.14590999E-02-2.91232117E-01 11 24-1.18786864E-02-4.76444957E-01-1.06578778E-01-1.51011285E-01-3.36532494E-02 -11 25-1.90689643E-01 2.99717560E-01 6.24504296E-03-1.89777029E-01 1.03952433E-02 +11 25-1.90689643E-01 2.99717560E-01 6.24504294E-03-1.89777029E-01 1.03952433E-02 11 26-2.49971486E-02 1.10520627E-01-1.09399021E-01 3.23278539E-01 9.09933006E-02 11 27-8.04515753E-02-2.06201431E-02 2.61801390E-01 12 1-6.70019430E-03-8.35827563E-01 2.07869721E-01 2.60039462E-01-1.26344324E-02 @@ -3194,22 +3194,22 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 12 6-1.65371715E+00 6.45684859E-01 4.96623026E-03 4.87403857E-01-3.11608169E-01 12 7-6.12623816E-02-2.05443639E-02-6.38311818E-01 1.99202148E+00-6.23219401E-01 12 8 5.48051891E-01-2.10076560E-03-5.73419039E-02-7.31584172E-02-3.95056277E-02 -12 9 3.96836038E-02-3.13881540E-01-1.05597326E-01 4.69748746E-02-1.29863959E-01 -12 10-8.98459871E-03-5.29437260E-01 2.23958455E-01-1.26416109E-01-3.04361720E-03 +12 9 3.96836038E-02-3.13881541E-01-1.05597326E-01 4.69748746E-02-1.29863959E-01 +12 10-8.98459870E-03-5.29437260E-01 2.23958455E-01-1.26416109E-01-3.04361721E-03 12 11 8.22126331E-01-1.96880415E+00 1.24369703E-01-4.59811985E-02-1.42825617E-02 12 12-1.36051629E-01-2.45333221E-02-3.41004066E-01 1.51324182E-01 8.37756542E-01 12 13 1.00198895E+00 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6.90237796E-03-1.04408501E-01-4.25329496E-02 2.29434117E-01 2.08571951E-01 -12 24-6.31479529E-02 2.08654402E-01-1.37438107E-01 4.38888628E-03 4.69538759E-02 +12 23 6.90237795E-03-1.04408501E-01-4.25329496E-02 2.29434117E-01 2.08571951E-01 +12 24-6.31479529E-02 2.08654402E-01-1.37438107E-01 4.38888627E-03 4.69538759E-02 12 25-4.28637301E-01-2.43504570E-01-3.60003223E-01 5.83348429E-02-2.99482529E-02 12 26 2.92272840E-02-1.22982799E-01-8.19329890E-02 8.51886439E-02-3.56236843E-02 12 27 7.50278050E-02 3.37369112E-02-1.40354805E-01 @@ -3220,7 +3220,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 13 5-3.02932251E-02-2.79094892E-02 1.42925624E-02-5.11702250E-01-1.21289075E-02 13 6-1.72485308E-01-7.85543158E-02 4.44617857E-03 2.01153431E-01-8.87778053E-02 13 7-3.94233723E-02-2.92148016E-02-5.71371968E-01 6.19791661E-01-1.65516409E-01 -13 8 3.06441222E-01-8.35974538E-03-3.33449780E-01 2.76582295E-02-5.97462075E-03 +13 8 3.06441223E-01-8.35974538E-03-3.33449780E-01 2.76582295E-02-5.97462075E-03 13 9-4.79350819E-02 7.34101274E-01-1.05782097E-01 1.16433081E-02 1.91031058E-01 13 10-5.67444665E-03-2.15702127E-01-1.53946986E-02 3.49543745E-02 1.73082873E-01 13 11 8.14787558E-01-1.51448771E-01-1.36032108E-01-9.08924176E-01-4.00354761E-03 @@ -3239,31 +3239,31 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 13 24-2.09611288E-01 9.75653007E-02 4.65229525E-02-3.74051039E-02-2.89083664E-02 13 25-1.75665343E-01-9.98493618E-02-2.29565171E-01 9.10797452E-02 3.00992873E-02 13 26 7.38165690E-02-3.90740643E-02-1.27568427E-02-1.36881074E-01-3.92978441E-02 -13 27-3.07980109E-01-3.92998712E-02-7.09436363E-02 +13 27-3.07980109E-01-3.92998712E-02-7.09436364E-02 14 1 6.85953147E-03 4.20367288E-01-1.13187450E-01 2.33688905E-01-9.78597613E-02 14 2-3.51951793E-01 8.22490107E-02-8.03876133E-01 2.49694256E-01 3.56987346E-03 14 3 3.87737970E-02 9.99994451E-02 2.37080795E-01-7.51978699E-02-1.45170864E+00 -14 4-1.52855563E+00-1.02914386E+00 1.83784909E-01-1.35799849E-02-2.09348880E-01 +14 4-1.52855563E+00-1.02914386E+00 1.83784909E-01-1.35799849E-02-2.09348881E-01 14 5-1.93211282E-01-3.00695645E-02-4.33868122E-02 2.22645494E+00 4.71812103E-01 14 6 5.61061550E-01-4.59219430E-02-3.58725711E-03 1.04354048E-01 5.22571461E-02 -14 7-9.68005355E-02 4.80401138E-02 5.92016793E-01-1.54038271E+00 9.30890002E-01 -14 8-7.03138697E-01-1.09140115E-02-6.41029768E-01-1.21697271E-01 2.49318109E-02 -14 9 3.78424532E-02 4.53328306E-01-3.13860443E-01-6.30308430E-02-2.11619951E-01 -14 10 1.68768618E-03 1.21468420E-02 2.04113242E-02-3.35051939E-03 8.16666427E-03 -14 11-7.46922484E-01 4.47024776E-02-1.03176932E+00 4.15668624E-01-2.85719030E-02 +14 7-9.68005355E-02 4.80401138E-02 5.92016792E-01-1.54038271E+00 9.30890002E-01 +14 8-7.03138697E-01-1.09140115E-02-6.41029768E-01-1.21697271E-01 2.49318108E-02 +14 9 3.78424532E-02 4.53328306E-01-3.13860443E-01-6.30308430E-02-2.11619950E-01 +14 10 1.68768617E-03 1.21468420E-02 2.04113242E-02-3.35051940E-03 8.16666428E-03 +14 11-7.46922484E-01 4.47024775E-02-1.03176932E+00 4.15668624E-01-2.85719030E-02 14 12-7.84196388E-01-2.78799848E-01 1.67109931E-01 3.48223334E-02 1.44991410E+00 14 13 1.38266026E+00-1.21412368E+00 4.47919459E-01 5.93446566E-03-7.30560392E-02 14 14-2.17750456E-01-7.32359605E-02 6.02034255E-02 2.08061981E-01 4.34711427E-01 14 15 1.96929796E-01-1.00853465E-01-2.94153271E-03-1.78177317E-02-4.32215315E-01 -14 16-4.77854048E-02 1.22991358E-01 2.72915747E-01 8.48211237E-01 4.44122921E-02 -14 17-2.81779312E-01 2.17429300E-03-1.75686945E-02-4.07373264E-03 5.19431296E-02 +14 16-4.77854048E-02 1.22991358E-01 2.72915747E-01 8.48211237E-01 4.44122922E-02 +14 17-2.81779312E-01 2.17429299E-03-1.75686945E-02-4.07373266E-03 5.19431296E-02 14 18 8.40562824E-03-2.11199299E-01-8.45249190E-02-8.21722432E-02-4.96578372E-02 -14 19 1.00568078E-02 2.92365430E-01 1.26940138E-01 7.58941317E-02-3.28776292E-02 +14 19 1.00568078E-02 2.92365430E-01 1.26940138E-01 7.58941316E-02-3.28776292E-02 14 20-9.03551638E-01-8.97777724E-01-5.38784037E-01 8.39471321E-02-1.02271050E-02 14 21-2.22533849E-01 2.90783974E-01 3.51779159E-02 9.40099339E-02 2.01996810E-01 14 22-1.37254666E+00-6.40657354E-02-6.75678296E-02-2.04960808E-02 1.35439294E-01 14 23 1.55623496E-01-1.03329697E-02-1.09365773E-01 5.32872519E-01-8.76530764E-02 -14 24 1.93192148E-01 3.84250349E-01-1.03663968E-01-5.38285335E-02-1.10073130E-02 +14 24 1.93192148E-01 3.84250349E-01-1.03663968E-01-5.38285334E-02-1.10073130E-02 14 25-4.16040033E-01 8.86432720E-02 3.19079215E-01-3.54290755E-01-3.48848990E-01 14 26-1.24395557E-01-3.31772210E-02 3.31181169E-02-4.18350373E-01-2.00821660E-01 14 27-2.91200990E-02 6.80092514E-03-3.70971659E-01 @@ -3271,46 +3271,46 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 15 2-1.06496885E-01-1.39907429E+00 1.12140046E-01-3.28134563E-01 1.84084732E-02 15 3 6.02508840E-01-5.35135851E-02-1.42628058E-01 4.15691432E-02-2.29993841E+00 15 4 1.21674330E+00 1.47433676E+00-2.16438532E-01-9.88583393E-03-5.75370314E-01 -15 5 1.20330634E-01 2.05467617E-02 4.30819047E-03 1.16182886E+00 5.03453221E-02 -15 6-6.96759210E-01 2.78519519E-01 7.57197256E-03 2.97796438E-01-6.43480284E-03 +15 5 1.20330634E-01 2.05467617E-02 4.30819048E-03 1.16182886E+00 5.03453221E-02 +15 6-6.96759210E-01 2.78519519E-01 7.57197256E-03 2.97796438E-01-6.43480285E-03 15 7-7.90106440E-02 1.72220743E-02-6.59189994E-01 4.35879275E-01-2.68062222E-01 15 8 1.77150865E-01-2.12800992E-02-2.79879803E-01-3.96000972E-02-1.02201161E-02 -15 9-1.94365886E-02 9.55018208E-01 1.67405621E-01 4.40685813E-01 2.30171938E-01 +15 9-1.94365886E-02 9.55018208E-01 1.67405621E-01 4.40685814E-01 2.30171938E-01 15 10 5.24703384E-03-2.24806098E-01 2.21249898E-01-1.98923028E-01 1.20897433E-01 15 11 3.52696281E-01-2.16126189E+00 1.52830794E+00-9.52224784E-01 5.98727827E-03 15 12 1.40855623E-01 2.62935457E-02-3.32055908E-01 1.37464678E-01-2.64271666E-01 15 13 2.36600877E-01 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1.01592525E-01-1.37652963E-02-2.66417824E-01 16 13-1.56343360E-02-1.62759224E+00 4.45657027E-01-1.68438588E-03-2.84722415E-02 16 14 1.48113954E-01 3.24523219E-01-2.50164404E-02 4.59992497E-01-2.41721854E-01 16 15-3.66022919E-01-4.36489080E-02 2.85476693E-03-3.40510454E-02-3.52874575E-02 16 16-2.98253864E-01 1.28277435E-01-7.56824804E-02-3.27769924E-02 5.22483092E-01 -16 17-1.79854649E-01 3.80455747E-03-4.52521990E-02 7.73237640E-03 1.63896260E-01 +16 17-1.79854649E-01 3.80455747E-03-4.52521990E-02 7.73237639E-03 1.63896260E-01 16 18 1.02550642E-01-2.99204841E-02-9.05112478E-02-3.65032018E-01-1.59640456E-01 16 19 1.70104957E-02 2.92322121E-01 2.33506269E-02 7.82119097E-02-3.79985393E-02 16 20-4.85668525E-01-6.34556590E-01 3.52288235E-01-1.03410548E-01-1.13551565E-03 @@ -3328,7 +3328,7 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 17 5-4.13186735E-02-8.90342978E-02 1.44481370E-02-5.30218439E-01-2.54976965E-01 17 6 1.72211064E+00-6.35043411E-01 4.06042247E-03-1.27576889E-01 8.85469639E-02 17 7 2.11267014E-01-6.37491722E-02-1.39971561E+00-9.04836433E-01-1.04354563E-01 -17 8-1.54343997E-01-1.53992741E-02 2.31593772E-03 3.09362462E-02-4.74424303E-02 +17 8-1.54343997E-01-1.53992741E-02 2.31593773E-03 3.09362462E-02-4.74424303E-02 17 9-4.28327183E-02 7.67693546E-01 2.92517242E-01 3.10768260E-01 4.01494024E-01 17 10 1.81077607E-02 7.60483913E-01-1.01917866E-01 3.22014030E-01-1.33393009E-01 17 11-1.44717893E+00 2.08594374E+00-1.36726260E+00 9.56961620E-01 7.14441347E-03 @@ -3337,29 +3337,29 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 17 14-2.13674435E-01 1.54020207E-01-1.27623768E-01 6.22069834E-01 2.99014154E-01 17 15-1.27475847E-01 1.38534701E-01 3.61838654E-03-2.52258664E-02 6.39824719E-02 17 16-1.50817798E-01 4.97383612E-02-9.17194977E-02-3.01083669E-01 3.07086027E-01 -17 17 1.25587783E-03-6.91194392E-03 1.13304735E-01-3.94213839E-01 2.80724671E-03 +17 17 1.25587783E-03-6.91194391E-03 1.13304735E-01-3.94213839E-01 2.80724670E-03 17 18 1.04658801E-02-5.80034065E-01 5.27426338E-01-1.30851287E-01 7.99264147E-03 -17 19 1.55975465E-03-1.88578256E-01 8.53065078E-02-8.40409216E-02 6.81419970E-02 -17 20 8.79803078E-02-8.71965088E-01 8.26518209E-01-4.91234270E-01 3.49462275E-03 +17 19 1.55975465E-03-1.88578256E-01 8.53065078E-02-8.40409216E-02 6.81419969E-02 +17 20 8.79803077E-02-8.71965088E-01 8.26518209E-01-4.91234270E-01 3.49462275E-03 17 21-1.04811502E-02-1.69406878E-01 7.99956793E-02 1.81580030E-02-2.71901632E-01 -17 22 1.23328044E+00-3.66624544E-01-2.73305296E-02 7.53839395E-03 1.93841321E-03 +17 22 1.23328044E+00-3.66624544E-01-2.73305295E-02 7.53839395E-03 1.93841321E-03 17 23 7.39612915E-02-1.39758755E-01 1.15258700E-01-2.86341729E-01-1.73781807E-01 17 24 3.69491016E-01-3.87915741E-01-9.33788806E-02 2.64036099E-01-3.57294036E-01 -17 25-8.21400580E-01 1.60253397E-01 3.62730513E-01 1.50804267E-01 8.94290305E-02 +17 25-8.21400580E-01 1.60253397E-01 3.62730513E-01 1.50804267E-01 8.94290306E-02 17 26 2.41786910E-01 3.23779647E-01-1.53488314E-01 3.57092335E-01-1.19590132E-01 -17 27-1.18291638E-01-3.05230374E-02-4.98525359E-03 +17 27-1.18291638E-01-3.05230374E-02-4.98525358E-03 18 1 7.72146127E-03 1.53062976E-01-9.06397682E-02 4.44637629E-02-2.40962906E-02 -18 2-6.64916502E-01 4.03257539E-01-3.57429973E-01 1.80495863E-01-1.51353852E-03 +18 2-6.64916503E-01 4.03257539E-01-3.57429973E-01 1.80495863E-01-1.51353852E-03 18 3-9.79992592E-02-2.47587798E-02 1.90866097E-02-1.55911093E-02 5.78316878E-01 18 4-6.42513513E-01-8.22372844E-01 1.07417718E-01-2.14203890E-03 2.44192380E-01 18 5-2.57272083E-01-4.85753942E-02-3.07859043E-02 7.63429764E-01 6.36056639E-01 -18 6 2.64099815E-01 3.18719907E-02 2.52364315E-03 2.65605282E-01-6.07430407E-02 -18 7-1.61664730E-01 4.68618507E-02-6.81411804E-03-3.26595149E-01 8.82696056E-01 +18 6 2.64099816E-01 3.18719907E-02 2.52364315E-03 2.65605281E-01-6.07430407E-02 +18 7-1.61664730E-01 4.68618506E-02-6.81411808E-03-3.26595149E-01 8.82696056E-01 18 8-3.66016587E-01-1.68458460E-02-4.73421880E-02 1.62591672E-01 1.32941983E-02 18 9-1.19210203E-03 1.44530315E+00 2.91738342E-01 1.03771420E-01 4.97184217E-01 -18 10-1.09859568E-02-3.76232204E-01-1.37954297E-01-2.34444985E-01 8.52553726E-03 +18 10-1.09859568E-02-3.76232204E-01-1.37954297E-01-2.34444985E-01 8.52553725E-03 18 11 6.84414922E-01 8.72738499E-01 3.10408433E-01 1.02145608E-01-2.84473793E-03 -18 12-5.29998461E-01-1.98153838E-01 1.07881224E-01-2.56699318E-01 2.56889192E-02 +18 12-5.29998461E-01-1.98153838E-01 1.07881224E-01-2.56699318E-01 2.56889193E-02 18 13 2.31846072E-01-1.21306160E+00 6.26423523E-01 5.43752229E-03-5.60123344E-02 18 14-2.16495253E-01-1.52955454E-01-4.07566054E-02-1.73402762E-02 4.40708077E-01 18 15 3.07262335E-01 7.67574509E-02 3.58489579E-03-9.29698454E-02 6.10601047E-01 @@ -3375,113 +3375,113 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 18 25-3.55169141E-01 8.94701100E-02 4.99418415E-02-2.15553943E-01-3.53627322E-01 18 26-1.43357708E-01-2.49199472E-01-6.28470016E-02 5.64434863E-02-3.82806583E-02 18 27-3.39360656E-01-7.05704460E-02 9.40044990E-02 -19 1-6.49331426E-03-4.62365897E-01-1.90742981E-01-2.54202699E-01 4.81498348E-02 -19 2 6.67777884E-01 1.43450948E+00 2.87668165E-01 2.12018210E-01 8.81327214E-03 +19 1-6.49331427E-03-4.62365897E-01-1.90742981E-01-2.54202699E-01 4.81498348E-02 +19 2 6.67777884E-01 1.43450948E+00 2.87668165E-01 2.12018210E-01 8.81327213E-03 19 3 4.33955115E-01 1.22747230E-01-8.15065508E-02 6.08986777E-02-7.13185236E-01 -19 4-2.09915784E-01-2.16979871E-01 7.34608583E-03 1.87046491E-02 7.07696882E-01 -19 5-4.99081730E-02-6.78306270E-02 1.32398902E-02-2.03365525E+00-6.39482684E-01 +19 4-2.09915784E-01-2.16979871E-01 7.34608579E-03 1.87046491E-02 7.07696882E-01 +19 5-4.99081729E-02-6.78306270E-02 1.32398902E-02-2.03365525E+00-6.39482684E-01 19 6 3.33257078E-01-2.55472597E-01-7.94812198E-03-3.09151857E-01-7.39775103E-02 19 7-1.02965943E-01 1.75490057E-02 1.11772701E+00 5.66603069E-01 8.88563101E-01 19 8-1.79182148E-01 1.16183385E-02 2.38496858E-01-4.92166393E-02-2.56535750E-02 19 9-9.35808539E-03-9.50781743E-01-7.77620353E-02-1.56275443E-02-1.38368762E-01 19 10-1.70552591E-02-1.38568473E-01-1.68134681E-01-3.06692533E-01 9.28184180E-02 -19 11 2.29268633E+00 4.61404614E-01 1.57351410E+00-4.98031006E-01 1.13225941E-02 +19 11 2.29268633E+00 4.61404613E-01 1.57351410E+00-4.98031006E-01 1.13225941E-02 19 12 2.23133003E-01-6.45597658E-02-1.39548001E-01 8.10547143E-02-1.80612995E+00 -19 13-3.53830386E-01 9.94407934E-01-3.79230977E-01-8.77911330E-05 8.35120898E-02 +19 13-3.53830386E-01 9.94407934E-01-3.79230977E-01-8.77911315E-05 8.35120897E-02 19 14-4.25537929E-01-2.63814511E-01 7.21820006E-03-4.49534312E-01 7.82734069E-01 19 15 3.46872865E-01 3.15778205E-02-2.16549255E-03 6.13738942E-02-1.49272048E-01 19 16 8.66232326E-02 2.99725085E-02-2.15037918E-01 2.97957486E-01-1.49327705E-01 -19 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10-7.62809514E-03-6.90725802E-02-1.87716427E-02 8.26935652E-02-1.28187743E-03 +28 11 5.57669725E-02-5.27129770E-01-2.66335814E+00 6.61072323E-01 1.05394844E-02 28 12 6.31756045E-02-1.52993970E-01-9.98134577E-03 1.61784740E-02 1.42747997E-01 28 13 3.48117465E+00-5.87074540E-01 8.90986697E-01 6.45433662E-03-1.98062306E-01 -28 14-9.35769132E-04-5.42949370E-02 1.18158405E-02 3.73386396E-01 2.95306253E-02 +28 14-9.35769131E-04-5.42949370E-02 1.18158405E-02 3.73386396E-01 2.95306253E-02 28 15 2.52694283E-01-6.88992324E-02-8.17373741E-03 3.73908098E-01 3.16298259E-02 28 16-2.47509667E-03-6.80457436E-02-8.87199428E-01-4.94654056E-01 9.20078958E-02 28 17 4.48714090E-01 1.38969680E-02-2.30230986E-01 2.65215873E-02-2.22126771E-01 @@ -3639,24 +3639,24 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 28 19 1.60146961E-02 1.57934381E-01-4.13735648E-02-4.12707284E-02 2.12190839E-02 28 20-2.41378805E+00-5.34604847E-01-1.01651094E+00 2.08718571E-01 3.84321798E-02 28 21 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1.42066358E+00-9.56684582E-01 -29 6 2.00172682E-01-2.55733775E-01 1.67006883E-02 1.90277796E-01-1.16925155E-04 -29 7-1.44633843E-02 2.47987087E-04-2.08082273E+00 5.96460024E-01 8.32457562E-01 +29 1 2.01239876E-02 3.18148080E-01-7.69973406E-02-8.28236818E-02 1.25519427E-02 +29 2-1.88385799E+00 1.09418159E+00-9.02587445E-01 5.17471170E-01-6.14453402E-03 +29 3-7.55422732E-02-3.59238094E-02-1.88122011E-02 9.27163750E-03 9.25516343E-01 +29 4 1.18113636E+00-4.86358719E-01 4.21566715E-01-8.24753787E-03-7.01096004E-02 +29 5-2.23387600E-02-5.18420665E-02 9.41256951E-03 1.42066358E+00-9.56684583E-01 +29 6 2.00172682E-01-2.55733775E-01 1.67006883E-02 1.90277796E-01-1.16925164E-04 +29 7-1.44633843E-02 2.47987086E-04-2.08082273E+00 5.96460024E-01 8.32457562E-01 29 8-1.66225984E-01 7.37821251E-03 1.14057073E-01 1.28483750E-02-1.38119442E-02 -29 9-4.09289770E-02-2.50483289E-01 3.74410381E-02-1.06959326E-03-7.51845165E-02 +29 9-4.09289770E-02-2.50483289E-01 3.74410381E-02-1.06959327E-03-7.51845165E-02 29 10-2.91225975E-02-3.64755996E-01-2.88307909E-02-1.17072792E-01 3.54427678E-02 29 11 2.70113285E+00 4.70184140E-01 2.97307324E+00-8.42692967E-01 3.44886333E-02 -29 12 4.06160537E-01 6.30568482E-03-1.42034316E-01 4.43087215E-02-3.19512845E+00 +29 12 4.06160538E-01 6.30568483E-03-1.42034316E-01 4.43087215E-02-3.19512845E+00 29 13-1.42210596E+00 1.69365943E+00-9.59474415E-01 1.26738196E-02-1.25462303E+00 29 14 5.68934937E-02-3.85428202E-02 2.34007980E-02 3.22874198E+00-9.37648834E-01 29 15 6.23327955E-01-4.47482573E-01-4.52468240E-03 3.38577108E-01-6.83680574E-02 @@ -3668,114 +3668,114 @@ E(R-B3LYP)= -648.1374111396, E(NUC)= 782.6612221314, 20 ITERS 29 21-5.47702300E-02-5.79835895E-02 4.43777538E-02 8.29374884E-02 1.68988093E-01 29 22-8.73569705E-02 2.14635782E-01 7.71605480E-01 9.04265647E-03-4.29290512E-01 29 23 7.07941286E-02 4.53114515E-02-7.38389869E-02 7.14079457E-01-3.19168292E-01 -29 24-2.60763941E-01 3.66587445E-01-5.54882652E-01 1.84273188E-02-8.52994943E-02 +29 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1.88602594E+00 31 22 8.52282408E-01 5.71667548E-01 2.28457721E+00 1.23044612E-03 2.99865384E-01 -31 23 2.79990386E-01-5.64212523E-03-7.71367894E-05-4.31207841E-01-1.26651903E+00 -31 24-2.35273880E-02-2.47136922E-01 5.83629990E-02 6.79399334E-03 2.51216349E-01 +31 23 2.79990386E-01-5.64212524E-03-7.71368096E-05-4.31207840E-01-1.26651903E+00 +31 24-2.35273879E-02-2.47136921E-01 5.83629990E-02 6.79399332E-03 2.51216349E-01 31 25 8.51841919E-01-1.22650915E-01-6.08969350E-01-2.44735370E-01-8.13426659E-01 31 26 2.44672335E-01 8.64003072E-01 3.73598615E-02 1.58551284E-03 7.13213942E-02 31 27 5.26516372E-02 3.05190841E-02-3.75468195E-03 -32 1-4.53727282E-02-3.53572698E-01-2.11453026E-01-1.04916423E-01-1.05332616E-02 +32 1-4.53727281E-02-3.53572698E-01-2.11453026E-01-1.04916423E-01-1.05332616E-02 32 2 7.81688607E+00-2.44158689E+00 3.00052704E+00-1.52047518E+00 3.81168865E-02 -32 3 4.42163722E-01-1.72169596E-04 2.57035053E-02-4.95849565E-03-5.68434754E+00 +32 3 4.42163722E-01-1.72169591E-04 2.57035053E-02-4.95849565E-03-5.68434753E+00 32 4-1.82583975E+00 2.89695660E+00-1.37310918E+00 4.43551709E-02 4.76198394E-01 32 5-1.06354295E-02 6.53550221E-02-2.68102526E-02-5.48369282E+00 3.19471224E+00 -32 6 2.02904961E-01 5.88932500E-01-3.63223191E-02-3.60427741E-01-4.55040970E-02 +32 6 2.02904961E-01 5.88932500E-01-3.63223191E-02-3.60427740E-01-4.55040970E-02 32 7-9.47720980E-03-8.91156229E-03 5.17026290E+00-1.37126530E+00-2.49647963E+00 32 8 5.94756628E-01-8.44544074E-03-4.62199135E-02 1.72623945E-02-4.41002651E-03 32 9-3.11360808E-03 4.12182323E-01 2.27545137E-01 2.20909032E-02-4.80714999E-02 32 10 3.26906029E-02 2.98236792E-01 2.78037468E-01 1.12916685E-01 3.32945770E-02 -32 11-4.28697994E+00-6.30433633E+00-3.66591869E+00-9.29906109E-02-2.74191178E-02 +32 11-4.28697994E+00-6.30433633E+00-3.66591869E+00-9.29906107E-02-2.74191178E-02 32 12-5.66555309E-01-8.66186254E-02 7.42241092E-02 3.09692239E-02 3.01035472E+00 32 13 5.67272082E+00 1.40723862E+00 4.63539562E-01-4.07314402E-03 1.34036260E+00 32 14-7.00631649E-02 7.69233644E-02-5.08938113E-02-4.04940885E+00 3.63579516E-01 32 15-1.08114928E+00 4.94441132E-01-7.00644454E-04-1.97145224E-02-1.38855050E-02 -32 16 2.26003740E-02 3.29222392E-03-1.35212522E-01 5.55409873E-02-4.23506684E-02 +32 16 2.26003740E-02 3.29222393E-03-1.35212522E-01 5.55409873E-02-4.23506684E-02 32 17-3.05782410E-02-3.93475476E-03-1.17168054E+00-1.27839081E-01 2.69665295E-02 32 18-4.33646151E-02 3.62347160E+00 1.11705074E+00 1.47711129E-01 2.74953136E-01 32 19 4.15496578E-02 1.54494346E-01 1.13153212E-01-2.09179682E-01 1.15629892E-01 32 20-2.42441213E+00 3.18105182E+00-2.93367220E+00 1.77951873E+00-2.44562694E-03 -32 21-1.15121986E-01-9.43525380E-02 1.60058948E-02 1.96373185E-02-1.49481017E-04 -32 22 4.46667849E-01 4.13777523E-02 3.07796573E-01-7.24572713E-03-9.85144806E-01 +32 21-1.15121986E-01-9.43525380E-02 1.60058948E-02 1.96373185E-02-1.49481163E-04 +32 22 4.46667848E-01 4.13777523E-02 3.07796573E-01-7.24572713E-03-9.85144806E-01 32 23-7.90964044E-02 1.29868826E-02 2.98555200E-02 3.50100804E+00 1.03686727E+00 32 24-1.28965994E-01 2.28427203E-01-3.49869712E-01-2.08456789E-02 1.91457312E-01 -32 25 7.92357685E-01-2.51326601E-01-8.51417432E-01-1.59157830E-01-6.92725078E-01 +32 25 7.92357685E-01-2.51326601E-01-8.51417432E-01-1.59157830E-01-6.92725077E-01 32 26 1.34730547E-01 5.70805840E-01-4.63423692E-02 4.17117981E-02 5.34295874E-03 -32 27 2.21266769E-02-4.58815110E-02-1.24137345E-03 +32 27 2.21266769E-02-4.58815110E-02-1.24137344E-03 33 1-3.70669807E-02-4.10316625E-01-4.39238517E-02 8.21887968E-02-3.23851444E-02 33 2 4.38495653E+00-1.14328100E+00 2.92591150E+00-1.29504535E+00 4.86769477E-02 33 3 5.97799461E-01 5.78417554E-02 4.95962270E-02-2.24768893E-03-6.61853008E+00 33 4-3.32619960E+00 3.63400210E+00-1.90879325E+00 3.53828034E-02 3.66775804E-01 -33 5-9.32854722E-03 8.74337714E-03-5.72022104E-03-4.89471463E+00 2.71202948E+00 +33 5-9.32854721E-03 8.74337713E-03-5.72022104E-03-4.89471463E+00 2.71202948E+00 33 6 3.18299458E-01 4.73215211E-01-3.99933230E-02-3.48603731E-01-1.50996881E-01 33 7 9.45507151E-03-3.04225552E-02 6.00020242E+00-1.85922718E+00-2.53472561E+00 33 8 4.76264063E-01-7.98335971E-03-3.54125040E-02 1.89877536E-02 7.59835118E-03 33 9 2.20560221E-03 1.98075073E-01 1.07834742E-01-8.02262252E-02-5.80099732E-02 -33 10 4.63332415E-02 4.64438546E-01 4.63959042E-04 2.86144036E-01-1.03651142E-01 -33 11-6.80504106E+00-6.13790107E-01-7.81562326E+00 2.62460555E+00-6.80918641E-02 +33 10 4.63332415E-02 4.64438546E-01 4.63959015E-04 2.86144036E-01-1.03651142E-01 +33 11-6.80504106E+00-6.13790106E-01-7.81562326E+00 2.62460555E+00-6.80918641E-02 33 12-1.01736902E+00-4.79369474E-02-5.58166716E-02 7.71670258E-02 8.89251643E+00 -33 13 8.22837947E+00-1.35742381E+00 1.87607355E+00 4.56291795E-04-8.27028134E-01 +33 13 8.22837947E+00-1.35742381E+00 1.87607355E+00 4.56291794E-04-8.27028134E-01 33 14-3.29153715E-03-5.71084237E-02 2.17892281E-02 2.76641949E+00 1.79451165E-02 33 15 9.30490565E-01-3.20582668E-01-3.40906319E-03-2.04490238E-01-4.08194026E-03 33 16-9.68322923E-03 9.83208703E-03 5.16453101E-01 6.42004066E-02-6.31156331E-02 33 17-2.56420727E-01 1.04145299E-03 8.69448242E-01 1.54745185E-01 1.92463181E-02 33 18 2.53811298E-02-2.61381644E+00-9.92433363E-01-5.75016128E-02-2.29338378E-01 33 19-4.31192953E-03-1.12317031E-01-1.89065786E-01-7.91597291E-02-2.71561049E-02 -33 20-3.36455672E+00-3.61936440E+00-2.37045667E-01-8.75905054E-01 1.99273947E-03 -33 21-1.74590460E-01-1.32137937E-01-3.03937567E-03 6.98076593E-02-4.08870014E-01 -33 22-2.78327755E-02 7.69967884E-02-4.28897217E-03-5.52402655E-03-1.53183374E+00 -33 23-1.73547720E-01 7.97688968E-03-3.78662782E-02 4.90572857E+00 1.46552676E+00 +33 20-3.36455672E+00-3.61936440E+00-2.37045667E-01-8.75905055E-01 1.99273947E-03 +33 21-1.74590460E-01-1.32137937E-01-3.03937568E-03 6.98076593E-02-4.08870014E-01 +33 22-2.78327756E-02 7.69967884E-02-4.28897220E-03-5.52402655E-03-1.53183374E+00 +33 23-1.73547720E-01 7.97688967E-03-3.78662782E-02 4.90572857E+00 1.46552676E+00 33 24 1.47182485E-01 5.10346045E-01 2.06579139E-01-2.04330764E-01 2.51903599E-01 33 25 7.99242576E-01-4.33671586E-01-1.27224262E+00-1.13908078E-01-5.85428345E-01 33 26 1.22154555E-01 5.99278617E-01-2.62419179E-02-5.83961836E-02 8.53836240E-03 @@ -3807,56 +3807,56 @@ HYDROGEN 0.82517 0.17483 0.85937 0.14063 DIPOLE -0.418268 1.212047 -2.041716 $GRAD E= -648.1374111396 GMAX= 0.0397477 GRMS= 0.0105722 -CARBON 6. -9.4602725326E-03 -4.2323712591E-03 -1.6020267109E-04 -CARBON 6. 6.4684783326E-04 2.7420883116E-04 -9.4840141789E-04 -CARBON 6. -3.9749245997E-03 6.3634105495E-03 -3.3796035534E-03 -CARBON 6. -1.3137462589E-03 -4.2302072547E-03 1.6482678488E-03 -CARBON 6. 5.2735095308E-03 -1.4297226962E-03 -7.8958809137E-03 -CARBON 6. -1.8026319367E-03 7.9957320100E-03 -2.8890967781E-03 -CARBON 6. -2.3045145423E-02 -8.8400781449E-03 1.3524767110E-02 -OXYGEN 8. -2.1573443202E-02 2.5986535518E-02 -1.4470933390E-02 -OXYGEN 8. -1.4232877764E-02 6.0598962806E-04 1.3655176446E-04 -OXYGEN 8. 2.4080858695E-02 7.1881515764E-03 2.4115590065E-03 -CARBON 6. -1.3409921025E-02 -3.7428848057E-02 9.1126390975E-03 -CARBON 6. 3.9747672659E-02 1.2137672094E-03 7.2776347186E-04 -OXYGEN 8. -3.8855214609E-03 -3.2536870617E-03 -1.0901919575E-02 +CARBON 6. -9.4602725326E-03 -4.2323712589E-03 -1.6020267095E-04 +CARBON 6. 6.4684783344E-04 2.7420883112E-04 -9.4840141769E-04 +CARBON 6. -3.9749245990E-03 6.3634105493E-03 -3.3796035536E-03 +CARBON 6. -1.3137462588E-03 -4.2302072550E-03 1.6482678489E-03 +CARBON 6. 5.2735095294E-03 -1.4297226962E-03 -7.8958809137E-03 +CARBON 6. -1.8026319372E-03 7.9957320098E-03 -2.8890967782E-03 +CARBON 6. -2.3045145423E-02 -8.8400781441E-03 1.3524767110E-02 +OXYGEN 8. -2.1573443206E-02 2.5986535518E-02 -1.4470933386E-02 +OXYGEN 8. -1.4232877765E-02 6.0598962592E-04 1.3655176504E-04 +OXYGEN 8. 2.4080858687E-02 7.1881515770E-03 2.4115590068E-03 +CARBON 6. -1.3409921025E-02 -3.7428848056E-02 9.1126390970E-03 +CARBON 6. 3.9747672659E-02 1.2137672084E-03 7.2776347204E-04 +OXYGEN 8. -3.8855214623E-03 -3.2536870618E-03 -1.0901919572E-02 HYDROGEN 1. 1.2828738652E-02 3.8934728456E-03 2.2075869893E-03 -HYDROGEN 1. 6.1028497814E-03 -3.9508195018E-04 1.4979395668E-03 +HYDROGEN 1. 6.1028497814E-03 -3.9508195014E-04 1.4979395667E-03 HYDROGEN 1. 2.1631141501E-03 3.4335090049E-03 -8.7316458265E-04 -HYDROGEN 1. 1.8072088396E-03 7.2838599079E-04 1.5734985621E-04 -HYDROGEN 1. 1.2585860485E-03 8.3628310303E-04 9.8901557669E-05 -HYDROGEN 1. -5.8000768669E-04 -9.3008244891E-04 4.7435400449E-03 -HYDROGEN 1. -1.9593405024E-03 -3.3627620853E-04 1.0748182261E-03 -HYDROGEN 1. 1.3284462047E-03 2.5569088184E-03 4.1775183351E-03 +HYDROGEN 1. 1.8072088396E-03 7.2838599078E-04 1.5734985622E-04 +HYDROGEN 1. 1.2585860485E-03 8.3628310305E-04 9.8901557657E-05 +HYDROGEN 1. -5.8000768671E-04 -9.3008244891E-04 4.7435400449E-03 +HYDROGEN 1. -1.9593405024E-03 -3.3627620855E-04 1.0748182261E-03 +HYDROGEN 1. 1.3284462047E-03 2.5569088185E-03 4.1775183351E-03 $END -------------------- DATA FROM NSERCH= 1 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.1113825534 -0.2033872925 0.3263477796 - CARBON 6.0 0.7513079882 2.0401594398 -0.6151616522 + CARBON 6.0 0.7513079882 2.0401594398 -0.6151616521 CARBON 6.0 2.8183577447 0.9657778391 0.0473340152 - CARBON 6.0 2.1357466732 2.0917031435 -0.4285235196 - CARBON 6.0 -3.7020182903 1.0486856283 -0.0639957199 + CARBON 6.0 2.1357466732 2.0917031435 -0.4285235195 + CARBON 6.0 -3.7020182904 1.0486856284 -0.0639957199 CARBON 6.0 0.7182974592 -0.2765470476 0.1427966709 - CARBON 6.0 0.0461687884 0.8719053596 -0.3194406914 - OXYGEN 8.0 0.7386385400 -2.5650291629 0.9094456426 - OXYGEN 8.0 -1.9522089195 1.4368618286 1.6038343698 - OXYGEN 8.0 -1.2697820419 -1.6898627510 0.2092653115 - CARBON 6.0 0.0948128167 -1.5881914146 0.4570204092 - CARBON 6.0 -2.2942226454 1.1541445027 0.4585592876 - OXYGEN 8.0 -1.3617927870 0.8873336367 -0.5637683260 - HYDROGEN 1.0 -1.5756563852 -2.5993494854 0.4522995102 + CARBON 6.0 0.0461687883 0.8719053596 -0.3194406914 + OXYGEN 8.0 0.7386385401 -2.5650291629 0.9094456425 + OXYGEN 8.0 -1.9522089196 1.4368618287 1.6038343698 + OXYGEN 8.0 -1.2697820419 -1.6898627511 0.2092653115 + CARBON 6.0 0.0948128168 -1.5881914147 0.4570204092 + CARBON 6.0 -2.2942226454 1.1541445028 0.4585592876 + OXYGEN 8.0 -1.3617927871 0.8873336367 -0.5637683260 + HYDROGEN 1.0 -1.5756563851 -2.5993494855 0.4522995102 HYDROGEN 1.0 2.6351002237 -1.0788460190 0.6907338361 HYDROGEN 1.0 0.2116714517 2.9041868065 -0.9843082929 HYDROGEN 1.0 3.8918923831 0.9976763907 0.1989000654 HYDROGEN 1.0 2.6773599484 3.0052546962 -0.6512665796 - HYDROGEN 1.0 -3.8778228901 0.0433543448 -0.4572329735 - HYDROGEN 1.0 -4.4009577824 1.2384695397 0.7527037006 - HYDROGEN 1.0 -3.8742661927 1.7861507989 -0.8545746885 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:39:19 2014 + HYDROGEN 1.0 -3.8778228901 0.0433543449 -0.4572329735 + HYDROGEN 1.0 -4.4009577824 1.2384695399 0.7527037006 + HYDROGEN 1.0 -3.8742661927 1.7861507990 -0.8545746885 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:22:37 2014 C9H8O4 -E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS +E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786015, 11 ITERS $VEC 1 1 6.59486690E-06-1.13565695E-04 3.29907829E-04 3.15210612E-04-5.61381049E-05 1 2-6.49975148E-03 1.21745704E-03-1.89099433E-03 7.61142559E-04-1.37815899E-05 @@ -3865,26 +3865,26 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 1 5 2.24954090E-05-5.60216665E-05 2.41744514E-05 3.52815175E-03-1.98459454E-03 1 6-5.18906138E-04-1.14008354E-04 5.13390572E-06 4.97068613E-05-8.40849262E-05 1 7 2.59078720E-05-1.55173522E-05-3.79069236E-04-1.25555247E-04 1.04592210E-03 - 1 8-3.96094619E-04 6.68469675E-06 5.86463832E-05 2.28467398E-06-4.04829072E-06 - 1 9-7.04619360E-07-3.50834488E-04-2.51193362E-04 5.16968572E-05 2.75825345E-05 + 1 8-3.96094619E-04 6.68469674E-06 5.86463832E-05 2.28467398E-06-4.04829071E-06 + 1 9-7.04619361E-07-3.50834488E-04-2.51193362E-04 5.16968571E-05 2.75825346E-05 1 10 2.20226777E-05 1.43307229E-04-2.92836249E-04 2.52406741E-04-1.31660229E-04 1 11-1.44016636E-03 8.33585768E-03-5.54421166E-03 3.16019428E-03-3.78585533E-05 - 1 12-2.67711242E-04 7.35321427E-05-3.66043663E-05 1.51248337E-05 5.89069528E-03 + 1 12-2.67711242E-04 7.35321426E-05-3.66043663E-05 1.51248337E-05 5.89069528E-03 1 13 1.17614590E-03-5.17226172E-03 1.80063614E-03-7.54938508E-04-6.91186471E-04 1 14-2.31476698E-05-1.50692929E-04 4.60372508E-05 3.65229042E-03 1.28055890E-03 - 1 15 1.83785658E-03-3.64219330E-04 3.71245677E-05 1.75253505E-05 2.70547979E-05 - 1 16-5.49962527E-05-6.55449812E-06 1.33963103E-04-8.71847795E-05 1.71097364E-04 - 1 17-5.73916670E-06 9.95155489E-01 3.00729595E-02 1.50517670E-03-1.30731070E-03 + 1 15 1.83785658E-03-3.64219330E-04 3.71245677E-05 1.75253504E-05 2.70547979E-05 + 1 16-5.49962527E-05-6.55449810E-06 1.33963103E-04-8.71847794E-05 1.71097364E-04 + 1 17-5.73916680E-06 9.95155489E-01 3.00729595E-02 1.50517670E-03-1.30731070E-03 1 18 7.81302163E-04-2.25920984E-02-5.87680110E-03 1.33303551E-03-1.73326791E-03 - 1 19 3.18041146E-05-4.15815669E-05-1.16039166E-04 4.58560017E-05-4.51537003E-05 - 1 20 5.22758293E-03-1.31778764E-02 4.03993653E-05-2.58485004E-03-4.63978113E-06 - 1 21-1.07530329E-04-4.25333008E-06 5.02263089E-05 5.30954171E-05 4.39101752E-04 - 1 22-1.21385326E-04-2.40380205E-04-4.23793239E-04-1.32139258E-03-6.15630862E-05 + 1 19 3.18041146E-05-4.15815668E-05-1.16039166E-04 4.58560017E-05-4.51537003E-05 + 1 20 5.22758293E-03-1.31778764E-02 4.03993645E-05-2.58485004E-03-4.63978112E-06 + 1 21-1.07530329E-04-4.25333006E-06 5.02263089E-05 5.30954171E-05 4.39101752E-04 + 1 22-1.21385326E-04-2.40380205E-04-4.23793239E-04-1.32139258E-03-6.15630861E-05 1 23-3.36750005E-05 1.60784214E-05-2.14133457E-05-2.30843869E-04 1.23728737E-04 1 24 4.68671293E-04-1.46297225E-04 7.70291807E-04 1.60418050E-03-8.15625198E-05 1 25-1.77615758E-04-1.16457370E-04-1.42196993E-04 3.77137225E-05 5.26999861E-04 - 1 26-8.98793303E-05-2.45149660E-04 5.40910228E-05-5.67268837E-05-4.94463828E-06 - 1 27-2.06040492E-05 1.94915292E-05-4.30891006E-06 + 1 26-8.98793303E-05-2.45149660E-04 5.40910228E-05-5.67268837E-05-4.94463829E-06 + 1 27-2.06040492E-05 1.94915292E-05-4.30891005E-06 2 1 3.40063289E-05 1.21578934E-04 2.91786034E-04-7.95351994E-05 5.59680809E-05 2 2-7.69297247E-03 2.04513658E-03-3.70603717E-03 1.67868205E-03-7.03048378E-05 2 3-6.06713462E-04-7.88874758E-05-5.79055671E-05 2.57437488E-05 9.78434676E-03 @@ -3892,57 +3892,57 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 2 5 4.84753099E-05-4.03506924E-05 2.79179827E-05 5.54256970E-03-3.20614317E-03 2 6-3.92639302E-04-4.41880157E-04 2.92893914E-05 7.34121913E-05 3.03142847E-04 2 7 4.03746377E-05 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4.09570037E-04-1.74608394E-04 1.85198684E-05-7.55766118E-05 8.67880524E-03 3 22 4.33866278E-03 2.63631635E-03 1.12366878E-02 2.07264064E-04 2.70345151E-05 - 3 23 3.29578523E-04-7.87341480E-06-3.09676607E-05-5.72646413E-05-2.52014730E-03 - 3 24-1.87465547E-04-9.04337555E-04-1.48149265E-05 1.21085660E-06 1.70120618E-05 + 3 23 3.29578523E-04-7.87341481E-06-3.09676607E-05-5.72646412E-05-2.52014730E-03 + 3 24-1.87465547E-04-9.04337555E-04-1.48149265E-05 1.21085663E-06 1.70120618E-05 3 25 5.66603128E-05 1.16661246E-04 1.65359557E-04 2.71517430E-06-1.07129906E-05 3 26 2.91438838E-05 9.16654551E-05-1.38548583E-04-4.08200037E-04 1.58753124E-04 3 27 8.22519677E-04-1.39924536E-04-4.65232631E-04 - 4 1-3.06354837E-05-1.56374343E-04-1.46012932E-04-8.60668203E-05-9.79403391E-06 + 4 1-3.06354837E-05-1.56374343E-04-1.46012932E-04-8.60668202E-05-9.79403392E-06 4 2 7.80023388E-03-4.92282344E-03 5.54057480E-04-8.06168453E-04-1.95131503E-05 4 3-1.91360427E-04-5.98156790E-05 1.99097339E-05-1.73614800E-05 4.83048525E-04 - 4 4 9.61545247E-04-3.88756592E-04 2.61267099E-04 1.10334174E-05 4.16290151E-05 + 4 4 9.61545248E-04-3.88756592E-04 2.61267098E-04 1.10334174E-05 4.16290151E-05 4 5 9.90400953E-06 1.63809932E-04-5.12877698E-05-1.10756977E-03 1.49182158E-03 4 6-1.30072074E-03 6.13086301E-04-5.52952509E-06-4.02985536E-05 7.08467837E-05 4 7-4.36292916E-05 1.91839012E-05 8.15943744E-04 7.40746902E-04-5.51856257E-04 @@ -3950,74 +3950,74 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 4 9 1.36393179E-05 5.03890515E-04 2.00716823E-04 8.83323055E-05-3.20757221E-05 4 10 1.83160132E-05 6.39794138E-05 5.10039613E-04-3.78643745E-05 1.03949368E-04 4 11 2.73115990E-04-1.19169204E-02 2.76123509E-03-2.86721910E-03 2.39869253E-05 - 4 12 1.39486311E-05 2.04955204E-05 3.37746178E-04-7.45754882E-05-6.29596660E-03 + 4 12 1.39486312E-05 2.04955203E-05 3.37746178E-04-7.45754882E-05-6.29596660E-03 4 13-5.02791691E-04 2.84369740E-03-9.81636794E-04 9.95190967E-01 3.04200997E-02 4 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1.78696110E-05 - 8 21 6.67143883E-05-7.12252610E-05-4.59839678E-06 3.80784939E-05 3.59821689E-05 + 8 21 6.67143884E-05-7.12252610E-05-4.59839678E-06 3.80784939E-05 3.59821689E-05 8 22 6.42226295E-04 1.42642619E-04 4.51467171E-04 8.50537129E-06 2.38947054E-05 - 8 23-1.90041914E-05-1.91577750E-05 4.24090484E-06-4.63079622E-04-4.87875070E-04 + 8 23-1.90041914E-05-1.91577750E-05 4.24090483E-06-4.63079622E-04-4.87875070E-04 8 24 6.10487211E-04-3.32458459E-04 1.50795543E-04 3.35936258E-04-1.44512252E-04 - 8 25 8.94416496E-04-1.10826174E-04-4.24466850E-04-7.95493430E-05-4.51583683E-04 + 8 25 8.94416496E-04-1.10826174E-04-4.24466850E-04-7.95493429E-05-4.51583683E-04 8 26 2.41563350E-05 5.09477556E-04-1.84128767E-05-1.31181563E-05-1.41593615E-05 8 27-4.63554624E-05-1.92439440E-06 9.31811476E-06 9 1 2.02416931E-03 2.22978631E-04-1.44232357E-04-2.30668765E-04 5.36089114E-05 - 9 2-7.91043098E-03 2.24950168E-03-3.32780311E-03 1.42939517E-03 4.57868365E-02 + 9 2-7.91043098E-03 2.24950168E-03-3.32780310E-03 1.42939517E-03 4.57868365E-02 9 3-9.09552126E-04-1.06470740E-03 1.87313977E-05-1.63377011E-04 1.75771540E-02 9 4 6.39819554E-03-5.33897273E-03 2.73893932E-03 2.60429007E-02-1.57591696E-03 - 9 5 5.89695819E-04-7.79553551E-04 3.46248331E-04 1.72259095E-02-8.58969930E-03 + 9 5 5.89695819E-04-7.79553551E-04 3.46248330E-04 1.72259095E-02-8.58969930E-03 9 6 3.16300671E-03-2.33640852E-03 9.93853283E-01 3.63233559E-02-3.14119973E-04 9 7-4.54171347E-04 9.89423638E-05-3.86649868E-02 5.14144271E-03 9.14721267E-03 - 9 8-2.28760322E-03-6.38962915E-05-4.19265406E-05-1.73269081E-05 9.85292229E-06 - 9 9 1.61047415E-06 4.68697853E-05 1.97615773E-05-2.27126463E-05 7.35750339E-06 - 9 10 4.31844504E-04-3.10965780E-04-1.49058027E-04-1.92857211E-04 4.24094023E-05 + 9 8-2.28760322E-03-6.38962922E-05-4.19265407E-05-1.73269081E-05 9.85292229E-06 + 9 9 1.61047416E-06 4.68697854E-05 1.97615774E-05-2.27126463E-05 7.35750341E-06 + 9 10 4.31844506E-04-3.10965780E-04-1.49058027E-04-1.92857211E-04 4.24094023E-05 9 11 3.80486337E-03 3.53496275E-03 3.71116512E-03-6.78015706E-04-1.47963086E-04 9 12 5.78971662E-05-1.33305022E-04-1.52049036E-04 2.78003722E-05-7.31228253E-03 9 13-3.50265279E-03-1.97019192E-03 2.14475526E-04-2.54295630E-06-3.26975240E-05 @@ -4091,25 +4091,25 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 9 15-7.35454070E-05-1.01134051E-05-1.43246833E-06-2.51430754E-05-3.55008443E-06 9 16-1.19636017E-05-2.09203014E-06 1.31554754E-04-2.98463180E-05 3.54400166E-05 9 17-2.66917256E-05 2.52718174E-06 3.63203928E-05-1.18539021E-05 7.49178440E-06 - 9 18-1.73882779E-06-2.86654411E-04-6.08069217E-05-1.04867904E-04 8.11104827E-06 - 9 19-1.32584818E-05-9.18229570E-05 2.01594916E-05 5.28742313E-05-1.30564616E-05 - 9 20 2.36889227E-03 8.66604353E-05 1.33182309E-03-3.98636732E-04 1.79422495E-05 + 9 18-1.73882779E-06-2.86654411E-04-6.08069217E-05-1.04867904E-04 8.11104826E-06 + 9 19-1.32584818E-05-9.18229570E-05 2.01594916E-05 5.28742312E-05-1.30564616E-05 + 9 20 2.36889227E-03 8.66604352E-05 1.33182309E-03-3.98636731E-04 1.79422496E-05 9 21-4.43471864E-05-3.92107250E-05-3.72457871E-05-4.27047092E-06 4.30731357E-05 - 9 22 3.75828759E-05-5.81030199E-05-1.98818415E-04-5.81566179E-06-1.21979454E-04 - 9 23-6.09539539E-05-5.62448432E-05 1.34439184E-05-9.79214772E-05 4.18437777E-04 + 9 22 3.75828760E-05-5.81030198E-05-1.98818415E-04-5.81566179E-06-1.21979454E-04 + 9 23-6.09539539E-05-5.62448432E-05 1.34439184E-05-9.79214769E-05 4.18437777E-04 9 24 4.53636809E-04-1.42439211E-04 2.07148744E-06 5.56793591E-05-9.30690060E-05 - 9 25-5.98381766E-04-6.12637194E-05 1.85809290E-03 1.95302836E-05 2.00813976E-03 - 9 26-1.39794522E-03 1.76462473E-03-1.49958371E-05-9.50467334E-06-6.36383474E-06 + 9 25-5.98381766E-04-6.12637194E-05 1.85809290E-03 1.95302835E-05 2.00813976E-03 + 9 26-1.39794522E-03 1.76462473E-03-1.49958371E-05-9.50467335E-06-6.36383474E-06 9 27 2.25353388E-05 5.90861504E-06-2.91408028E-05 10 1 9.93757514E-01 3.65282461E-02-4.61124297E-04 4.48070811E-04-2.30459748E-04 10 2-3.98129970E-02 5.66996004E-03-9.05660388E-03 3.82380483E-03-1.07771624E-02 -10 3-8.70980364E-04-9.77231211E-05 9.27664394E-05-4.40974862E-05 6.31994548E-03 -10 4 2.45175306E-03-3.05408001E-03 1.37706606E-03 5.22438241E-02-6.41712093E-04 +10 3-8.70980365E-04-9.77231211E-05 9.27664395E-05-4.40974862E-05 6.31994548E-03 +10 4 2.45175306E-03-3.05408001E-03 1.37706606E-03 5.22438241E-02-6.41712092E-04 10 5 5.95874297E-04 7.96463874E-04-1.74118992E-04 1.66576307E-02-8.71752816E-03 10 6-3.72239205E-03-8.17480088E-05-2.84702404E-03 1.37513607E-05-1.81103620E-04 10 7 2.48260546E-04-1.10215769E-04-7.42642927E-03 2.30860649E-03 3.26503730E-03 -10 8-7.40764908E-04-7.88627914E-05-3.48961231E-05-1.72579688E-05-5.83063597E-06 -10 9 6.78200295E-06 3.90102020E-06 1.68964845E-05 1.91170802E-05-4.45906598E-05 +10 8-7.40764908E-04-7.88627905E-05-3.48961231E-05-1.72579688E-05-5.83063597E-06 +10 9 6.78200295E-06 3.90102013E-06 1.68964844E-05 1.91170802E-05-4.45906599E-05 10 10-1.18598743E-02-2.85930550E-03-1.15112025E-03-2.64908484E-04-8.89492999E-05 10 11 1.78370378E-02 7.82641150E-03 8.25298126E-03-1.48252470E-03 1.00422428E-04 10 12 2.06867049E-04-8.70222540E-05 1.56233178E-04-7.37145445E-05-8.94391271E-03 @@ -4118,41 +4118,41 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 10 15-2.57693903E-04 1.63683178E-05-1.45482460E-06-2.71452198E-05-6.08729906E-06 10 16 9.05834427E-06-4.64971837E-06 1.30210469E-04-8.87176451E-07-3.79895713E-05 10 17-2.46365892E-05-1.44174080E-05-2.43254014E-04-5.54590015E-05-3.72877067E-05 -10 18-4.01712702E-06 8.84167035E-04 5.33222469E-04 2.25100545E-04 5.09273342E-05 +10 18-4.01712701E-06 8.84167036E-04 5.33222469E-04 2.25100545E-04 5.09273341E-05 10 19-1.25396826E-05-3.34736216E-04 1.37263894E-05 2.59291309E-05 1.15239461E-06 -10 20 3.36747047E-03 1.59060644E-03 1.69171352E-03-2.39490191E-04 1.51005841E-05 +10 20 3.36747047E-03 1.59060644E-03 1.69171352E-03-2.39490191E-04 1.51005840E-05 10 21-3.72800602E-05-3.33307731E-05 2.39564471E-05-2.03900395E-05-5.83505386E-05 10 22-8.32007628E-05-3.37252763E-05-1.13463539E-04-3.30961394E-06-8.35404548E-05 10 23-5.28065169E-05 3.57089141E-05-2.51580716E-05-3.56983340E-04 2.19183833E-04 10 24-2.71293404E-04 1.34725891E-04 1.24070998E-05 2.98394720E-04-1.41826947E-03 -10 25 1.64309109E-03 1.61764113E-04 1.05632338E-03 4.99971926E-06 2.10730042E-03 -10 26-6.25415859E-05-5.97515301E-04 4.62872341E-08-1.75867479E-05 9.25611274E-08 +10 25 1.64309109E-03 1.61764113E-04 1.05632338E-03 4.99971924E-06 2.10730042E-03 +10 26-6.25415859E-05-5.97515301E-04 4.62872368E-08-1.75867479E-05 9.25611280E-08 10 27 2.99509563E-05-1.13514287E-05-2.51497367E-05 -11 1 1.06320317E-02-7.76752794E-05 8.04523273E-05-7.01195659E-05 3.50410520E-05 +11 1 1.06320317E-02-7.76752788E-05 8.04523273E-05-7.01195658E-05 3.50410520E-05 11 2 5.70117603E-03-1.66231826E-03 3.33427224E-03-1.34382424E-03 9.94148435E-01 11 3 3.68135416E-02 3.21811139E-04-5.97029137E-04 2.50369190E-04-4.20910360E-02 11 4-5.95962303E-03 9.85998899E-03-4.20159079E-03-1.70750642E-03 2.28183693E-04 11 5 9.13955777E-05-1.96365613E-04 8.07575311E-05-8.48198176E-03 4.62401167E-03 -11 6-7.74294770E-05 7.11047805E-04-4.61260082E-02-4.25580940E-03 1.01495203E-03 +11 6-7.74294771E-05 7.11047805E-04-4.61260082E-02-4.25580940E-03 1.01495203E-03 11 7 1.94332470E-04 8.39672792E-05 2.04501434E-02-8.00285388E-03-6.59711840E-03 -11 8 1.02595722E-03-1.45426570E-04-1.22428604E-04 3.05150309E-05-8.29169753E-07 +11 8 1.02595722E-03-1.45426570E-04-1.22428604E-04 3.05150309E-05-8.29169754E-07 11 9 8.26261890E-06 1.09083754E-03 4.12115635E-04 5.99101072E-05 1.52520746E-04 11 10-1.41609887E-04 1.75949084E-04 2.60051327E-05-1.43075313E-04 6.14759179E-05 11 11-7.65446713E-03-1.35776935E-03-4.21529946E-03 1.16613003E-03-3.48039619E-03 11 12-2.72356223E-03-6.70714982E-04-9.35134185E-04 2.71128079E-04 2.01713682E-02 11 13 9.68029858E-03 4.17398797E-03-2.31338314E-04-6.51747477E-06-1.12390896E-04 -11 14 6.05058267E-06-2.73415261E-07 2.66742891E-06 6.34738123E-04-1.35171554E-04 +11 14 6.05058267E-06-2.73415266E-07 2.66742891E-06 6.34738123E-04-1.35171554E-04 11 15 1.19502609E-04-7.47102361E-05 7.82014059E-06 1.44517135E-04 1.54086604E-05 -11 16-1.23033991E-05-1.70389957E-05-7.52553435E-04-1.59223681E-04 8.06633180E-05 -11 17 2.83352695E-04 1.02842433E-06-4.08910913E-05-3.13264248E-05-6.88343766E-05 -11 18 2.49384419E-05-1.81797357E-04 3.89420465E-05 2.09544702E-04-8.73502025E-05 -11 19 2.90359255E-06-3.15586965E-04 1.99627549E-06-5.59103123E-05 2.01264419E-05 -11 20-7.25973986E-04-5.89125406E-04 4.53493415E-04-2.50639697E-04 1.48680886E-05 -11 21 4.64313361E-07-1.25405402E-04 4.00280253E-06 2.46716017E-05 2.05482410E-04 +11 16-1.23033991E-05-1.70389957E-05-7.52553435E-04-1.59223681E-04 8.06633181E-05 +11 17 2.83352696E-04 1.02842433E-06-4.08910913E-05-3.13264248E-05-6.88343766E-05 +11 18 2.49384419E-05-1.81797357E-04 3.89420465E-05 2.09544702E-04-8.73502024E-05 +11 19 2.90359267E-06-3.15586965E-04 1.99627550E-06-5.59103123E-05 2.01264419E-05 +11 20-7.25973986E-04-5.89125406E-04 4.53493415E-04-2.50639697E-04 1.48680887E-05 +11 21 4.64313343E-07-1.25405402E-04 4.00280254E-06 2.46716017E-05 2.05482410E-04 11 22 1.34055290E-03 6.24364833E-05 4.64215157E-04-1.50370473E-05-2.79784501E-04 -11 23-4.30039802E-05 3.20680094E-05 2.83893476E-05 1.41206818E-03 3.58688112E-04 +11 23-4.30039802E-05 3.20680094E-05 2.83893476E-05 1.41206818E-03 3.58688113E-04 11 24-4.27111347E-04-1.19805708E-04 7.80982334E-05 1.21108441E-04 1.08899901E-04 -11 25 1.13015829E-03-1.40838228E-03 1.46657865E-03-7.84645566E-05-7.53120014E-04 +11 25 1.13015829E-03-1.40838228E-03 1.46657865E-03-7.84645567E-05-7.53120014E-04 11 26 1.33351633E-04 1.93067575E-03-2.97643629E-05-2.38228866E-05-3.61975402E-05 11 27-2.49635890E-05-3.71312878E-05-3.84260086E-05 12 1-5.26560923E-02-4.59897634E-03-5.02015231E-04-1.03086701E-03 2.63609716E-04 @@ -4162,167 +4162,167 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 12 5-6.85504289E-04-4.41488822E-05-9.94708409E-05-4.22322672E-02 1.24648980E-02 12 6 4.26458939E-04 1.74158146E-03-2.63189480E-02-3.52315703E-03-3.70290581E-04 12 7 8.83738204E-04-3.47949385E-04 2.01966738E-02-1.73373638E-03-9.90204356E-03 -12 8 3.03456735E-03-3.91286251E-05-3.18778764E-05 2.58131465E-06-3.91965284E-06 +12 8 3.03456735E-03-3.91286240E-05-3.18778764E-05 2.58131465E-06-3.91965284E-06 12 9 6.12132172E-06 2.70786034E-04 1.20068174E-04 4.70489511E-05 5.57032574E-05 -12 10 4.78768533E-04 3.96482229E-04 7.18551180E-06-9.86449791E-05 3.87058545E-05 -12 11-8.93465415E-03-5.87713557E-03-2.50866294E-03-7.60048599E-05 7.47139010E-05 -12 12-4.23204101E-04-1.39111624E-04-2.98660571E-06 9.19379120E-06 5.18073643E-03 -12 13 4.63977758E-03 1.81007005E-03 2.57165946E-06 4.11101389E-06 1.35036897E-05 -12 14-2.52434788E-05-5.21407999E-05 1.19192391E-05-7.39032883E-04 9.65023601E-05 +12 10 4.78768534E-04 3.96482229E-04 7.18551180E-06-9.86449791E-05 3.87058545E-05 +12 11-8.93465415E-03-5.87713557E-03-2.50866295E-03-7.60048598E-05 7.47139010E-05 +12 12-4.23204101E-04-1.39111624E-04-2.98660570E-06 9.19379120E-06 5.18073643E-03 +12 13 4.63977758E-03 1.81007005E-03 2.57165953E-06 4.11101388E-06 1.35036897E-05 +12 14-2.52434788E-05-5.21407999E-05 1.19192391E-05-7.39032882E-04 9.65023601E-05 12 15-7.68824770E-05 5.03456966E-05 3.43796327E-07 2.41791791E-06 3.67132126E-06 12 16 4.25326579E-06 3.39271318E-06-1.11632797E-04-4.38236047E-05 1.00979086E-06 -12 17 3.33933748E-05-1.01993662E-05-1.51415231E-04-3.27005621E-06 8.83156414E-06 -12 18-4.26027934E-07 9.78950276E-04 3.07066379E-04-3.40443124E-05 7.53057591E-05 -12 19-8.43261682E-06-2.06816600E-04 6.08674718E-06-2.50118660E-05 7.90205036E-06 -12 20-4.59747733E-04 1.77929659E-03-6.26892863E-04 5.15268752E-04-1.15312182E-07 +12 17 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5.35023420E-04 20 9 4.73720852E-03 1.68615033E-01 5.21914754E-03 1.01479551E-03 8.70809040E-04 -20 10-5.20455989E-02 1.05418303E-01 7.20350503E-02-4.69710157E-02 2.56281312E-02 +20 10-5.20455988E-02 1.05418303E-01 7.20350503E-02-4.69710157E-02 2.56281312E-02 20 11 7.34866724E-02 1.32510594E-02-1.36848079E-03 4.97434413E-03 7.60493232E-02 20 12-1.59369001E-01 1.28846420E-02-8.11653290E-02 3.43709315E-02-1.08823196E-01 -20 13-7.14168426E-03-1.61519268E-02-1.16426475E-03 1.76937211E-02-4.08913810E-02 +20 13-7.14168427E-03-1.61519268E-02-1.16426475E-03 1.76937211E-02-4.08913810E-02 20 14 1.42349779E-02 4.04390819E-03 1.24028846E-03-4.53447711E-02 5.58437455E-03 -20 15 1.66026634E-03 7.62033433E-04 3.34989289E-02-7.54086121E-02-9.49290792E-03 +20 15 1.66026634E-03 7.62033433E-04 3.34989290E-02-7.54086121E-02-9.49290792E-03 20 16 1.12575665E-03 6.92222313E-03-8.70426266E-02-4.05295549E-03-1.44346187E-04 20 17 1.93446591E-03 3.16394690E-03-8.11211867E-03 9.49787760E-03 1.84066087E-02 20 18-3.68226227E-03-5.56748059E-03 3.86570462E-03 6.76306561E-03-8.76217999E-04 @@ -4393,9 +4393,9 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 20 20 3.19842656E-02 9.68952742E-03 1.14219686E-02-3.22286648E-03-5.93722138E-02 20 21 1.30908555E-01-6.37949854E-02-2.76497453E-02-1.08784072E-01 7.77096194E-02 20 22-8.68555571E-03-2.03693287E-03-7.04752021E-03-4.52372677E-03 1.16243953E-02 -20 23-1.40683646E-01-2.23450101E-03 3.33634167E-02 8.11730964E-03-6.37502498E-02 -20 24-6.26541225E-04 1.29396123E-02-1.25537453E-02-2.92352347E-03 5.52529614E-02 -20 25 6.70020431E-03-5.43351206E-02-7.37883223E-03 3.38200343E-02 6.25656419E-03 +20 23-1.40683646E-01-2.23450100E-03 3.33634167E-02 8.11730964E-03-6.37502498E-02 +20 24-6.26541222E-04 1.29396123E-02-1.25537453E-02-2.92352347E-03 5.52529614E-02 +20 25 6.70020430E-03-5.43351206E-02-7.37883223E-03 3.38200343E-02 6.25656419E-03 20 26-1.38050881E-02-2.21753794E-03 5.65573723E-02 9.46012774E-03 5.13294567E-02 20 27 3.37635595E-03 5.64902955E-02 9.46428060E-03 21 1 6.17705437E-02-1.25086902E-01-5.47658270E-02-4.36217646E-02 6.27386895E-03 @@ -4411,9 +4411,9 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 21 11 5.14921842E-02-1.07787021E-02 9.90039727E-03-5.31359148E-03-5.98091093E-02 21 12 1.28207196E-01 8.71613451E-02 2.23041126E-02 7.26673547E-04 8.40910202E-02 21 13 3.61482268E-03 8.27627594E-03-4.16496088E-03 5.06122750E-03-1.06701276E-02 -21 14 7.68836545E-04 2.47193407E-03-5.69794498E-04-1.62067342E-02-6.88632090E-04 +21 14 7.68836544E-04 2.47193407E-03-5.69794498E-04-1.62067342E-02-6.88632091E-04 21 15-2.72904205E-04 1.18040970E-04 2.35111937E-02-5.51094196E-02-2.84068907E-02 -21 16 3.26980889E-03 9.73804940E-03-5.36218960E-02-1.11255044E-02 2.14468304E-04 +21 16 3.26980889E-03 9.73804940E-03-5.36218960E-02-1.11255044E-02 2.14468305E-04 21 17 9.85196563E-04 5.99157592E-03-1.40811556E-02 1.79854979E-02 2.12411455E-02 21 18-3.16950176E-03-1.50452178E-02 7.39305180E-03 8.37597100E-03-1.18097243E-03 21 19-1.51521804E-02 3.47103611E-02-1.31563993E-03 3.12607049E-02-1.04442870E-02 @@ -4421,24 +4421,24 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 21 21 8.33715519E-02-1.47974289E-01-6.78359973E-03-4.16695659E-02 5.83558217E-02 21 22-2.36347986E-02-2.24640784E-03-1.56565531E-02 3.98226001E-02-9.08493488E-02 21 23-1.11842411E-02-1.42441399E-03-2.35838944E-02-1.25368848E-01-4.00409377E-03 -21 24-1.68464645E-03-1.29544150E-02-1.69652490E-02-3.87560222E-03-3.81519894E-02 +21 24-1.68464645E-03-1.29544150E-02-1.69652490E-02-3.87560223E-03-3.81519894E-02 21 25-7.09228364E-03 4.31518610E-02 7.13675661E-03-5.56110149E-02-1.10382948E-02 21 26-6.54212013E-03-1.09054709E-03 8.68726499E-02 1.56925185E-02 8.73534665E-02 21 27 1.40768767E-02 8.77893377E-02 1.71991680E-02 22 1 7.08386885E-02-1.42773625E-01-3.60972313E-02-3.85144331E-02 7.32306715E-03 -22 2-1.31721337E-01-1.99817780E-03-7.40711563E-03 1.67934217E-03 8.37504408E-04 -22 3-1.03699970E-03 1.16895031E-01 7.42160121E-02-6.70209030E-03 2.27886174E-02 -22 4 2.43353667E-02 1.71161527E-03 4.31818994E-03 1.20597200E-02-2.34242824E-02 -22 5 7.76406639E-03 1.25468445E-01-4.03201957E-02-7.93942259E-03-4.90205389E-03 -22 6 2.24805052E-02-7.72018472E-03-9.33895840E-02 1.92482525E-01 6.49364260E-03 +22 2-1.31721337E-01-1.99817780E-03-7.40711564E-03 1.67934217E-03 8.37504403E-04 +22 3-1.03699969E-03 1.16895031E-01 7.42160121E-02-6.70209030E-03 2.27886175E-02 +22 4 2.43353667E-02 1.71161527E-03 4.31818994E-03 1.20597200E-02-2.34242825E-02 +22 5 7.76406639E-03 1.25468445E-01-4.03201957E-02-7.93942260E-03-4.90205389E-03 +22 6 2.24805052E-02-7.72018472E-03-9.33895840E-02 1.92482525E-01 6.49364259E-03 22 7 3.11632552E-02-9.28251973E-03 1.45030026E-01 1.41662509E-02 2.80709547E-02 22 8-7.85171911E-03 3.24915026E-02-6.22233121E-02 1.84547060E-02-2.45804007E-03 -22 9-4.17730568E-03-6.51418835E-02 3.63129711E-03-1.33669128E-03-3.55953005E-03 +22 9-4.17730568E-03-6.51418835E-02 3.63129711E-03-1.33669128E-03-3.55953004E-03 22 10-3.24632329E-02 6.91056526E-02-1.01534793E-01-1.38816034E-01 2.89665850E-02 -22 11 4.64189585E-02-2.05593270E-03-6.96847365E-03 3.54116914E-03 6.14697183E-02 +22 11 4.64189585E-02-2.05593270E-03-6.96847364E-03 3.54116914E-03 6.14697183E-02 22 12-1.32020748E-01-7.33860017E-03-6.43859956E-02 2.84354340E-02-1.04259079E-01 -22 13-3.03060168E-02-2.33253005E-02 3.41008617E-03 3.98194762E-02-9.09420941E-02 -22 14 1.36516048E-03 2.78490449E-02-8.68229658E-03-1.07496620E-01-1.65708310E-03 +22 13-3.03060168E-02-2.33253005E-02 3.41008616E-03 3.98194762E-02-9.09420941E-02 +22 14 1.36516047E-03 2.78490449E-02-8.68229658E-03-1.07496620E-01-1.65708310E-03 22 15 1.28125299E-02-4.32422646E-03 5.68714916E-03-1.20533057E-02 1.32978082E-02 22 16-4.63769280E-03-7.13023567E-03-1.94702563E-02 6.12450239E-03-2.64892034E-03 22 17-2.44021564E-03 2.37335290E-02-5.51975326E-02 1.67100553E-01 1.56185421E-01 @@ -4448,36 +4448,36 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 22 21 3.85684336E-02 5.30168812E-02-1.73143505E-02-4.07528003E-02 2.10511532E-02 22 22 3.85367347E-03-8.33199696E-04 1.36726749E-03-7.20848473E-03 1.93523805E-02 22 23-1.02743506E-01-1.16547406E-02 4.24452223E-02 1.26754856E-02-5.85748125E-02 -22 24-6.32237480E-03 2.06378541E-02-1.23264076E-01-4.16912679E-02-4.80953704E-02 -22 25-1.83982652E-02 1.33643600E-03 4.11745181E-03-6.89096542E-03-1.27899171E-03 +22 24-6.32237479E-03 2.06378541E-02-1.23264076E-01-4.16912679E-02-4.80953704E-02 +22 25-1.83982652E-02 1.33643601E-03 4.11745182E-03-6.89096543E-03-1.27899171E-03 22 26 8.38938816E-02 2.19993946E-02-2.30003006E-02-7.61396060E-03-2.89966665E-02 22 27-1.01261104E-02-2.41619236E-02-7.00858975E-03 23 1 5.40837059E-02-1.08888901E-01 9.51763083E-02 7.24196747E-02-1.04013943E-02 23 2-1.00339331E-01 1.93301502E-02 2.84357550E-02-5.62552336E-03 7.37210055E-02 23 3-1.49421645E-01-4.04399551E-02-3.83435355E-02 2.19305529E-03-1.24893785E-01 -23 4-1.55732914E-02-1.80045729E-02 1.82630008E-04-8.40250516E-02 1.72704680E-01 +23 4-1.55732914E-02-1.80045729E-02 1.82630004E-04-8.40250516E-02 1.72704680E-01 23 5 4.48633197E-02 5.72572188E-02-1.26962214E-02 1.43616295E-01 2.99244729E-02 23 6 1.54025051E-02-1.74130123E-03-7.25049786E-03 1.63807838E-02 1.41108327E-01 -23 7-6.05256936E-02 3.99243129E-02 2.13648117E-02 2.58144913E-02-6.52923002E-03 +23 7-6.05256936E-02 3.99243129E-02 2.13648117E-02 2.58144913E-02-6.52923003E-03 23 8 6.65941688E-03-5.81851219E-02 1.11390490E-01-6.08917689E-02 1.49691393E-03 23 9 8.00138973E-03 1.25633999E-01-1.42334003E-02 1.31469708E-03 2.92514583E-03 23 10 2.53091327E-02-5.10973262E-02-1.47622581E-01 3.22967356E-02-3.70228965E-02 -23 11-5.63471717E-02-1.22625789E-02-1.92094009E-02 1.07223341E-03-5.57026895E-02 +23 11-5.63471717E-02-1.22625790E-02-1.92094009E-02 1.07223342E-03-5.57026895E-02 23 12 1.22210748E-01-1.33835627E-01-7.88076582E-02-1.78323877E-02 1.04810191E-01 23 13-1.00600702E-02-3.57100672E-02 7.35598198E-03-1.76953765E-03 2.85362282E-03 23 14-2.14529401E-02-8.13171674E-03-1.31432328E-03 2.36191016E-02-1.14687398E-02 23 15 1.87819760E-03-2.83380038E-03-1.86676978E-02 4.07018805E-02-2.68470765E-02 -23 16 2.71393209E-03 2.56253847E-02 5.97764722E-02-1.05007584E-02 5.97887621E-04 +23 16 2.71393209E-03 2.56253847E-02 5.97764722E-02-1.05007584E-02 5.97887622E-04 23 17 9.59413305E-03 1.03776617E-02-2.11839663E-02 8.92196805E-02 7.11241485E-02 23 18-6.78795361E-03-4.89747662E-02 3.43584772E-02 3.39313450E-02-5.57590552E-03 -23 19-2.04544039E-02 4.77779350E-02-6.96829869E-02-1.49259948E-03-1.35210107E-02 +23 19-2.04544039E-02 4.77779351E-02-6.96829869E-02-1.49259948E-03-1.35210107E-02 23 20 2.37055066E-02-4.31743617E-02 9.92046619E-03-1.11213101E-02 4.93070267E-02 23 21-1.15002858E-01-9.77276524E-02 1.89198409E-02 1.09873554E-01-8.64988110E-02 -23 22-1.47086451E-02 4.42552997E-04 1.53450613E-02-7.98028808E-04 6.45015916E-05 +23 22-1.47086451E-02 4.42552998E-04 1.53450613E-02-7.98028809E-04 6.45015939E-05 23 23 2.48306863E-01-5.87174944E-02-8.34166705E-02 1.00599132E-02 1.23207085E-01 -23 24-2.78025165E-02-3.78150003E-02-5.82910245E-02-2.23288486E-02-4.91592284E-02 +23 24-2.78025166E-02-3.78150003E-02-5.82910245E-02-2.23288487E-02-4.91592284E-02 23 25-1.11622186E-02-6.56865591E-02-2.48466344E-02 8.59114979E-02 2.73570809E-02 -23 26 1.04861856E-02 1.99430650E-03 4.63011908E-02 1.31953804E-02 6.25930803E-02 +23 26 1.04861856E-02 1.99430651E-03 4.63011908E-02 1.31953804E-02 6.25930803E-02 23 27 2.59373223E-02 4.62797716E-02 1.33336384E-02 24 1-6.34949437E-02 1.33922607E-01 1.17298116E-01-3.78724072E-02 2.82618769E-02 24 2 1.07250446E-01 5.01637976E-02-3.42319222E-02 1.80349242E-02-7.17290031E-02 @@ -4485,7 +4485,7 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 24 4-4.61905676E-02 2.12302177E-02-1.45289373E-02-1.06262067E-02 2.40264141E-02 24 5 3.33131642E-02-1.33498927E-01 4.86147236E-02 2.92916862E-02 1.19833461E-02 24 6-2.68368324E-02 1.05247200E-02 4.80766659E-02-9.79433227E-02-6.88688301E-02 -24 7 2.71645398E-02-1.97895305E-02-7.60856905E-02-2.73914767E-02 2.66460735E-03 +24 7 2.71645398E-02-1.97895305E-02-7.60856906E-02-2.73914767E-02 2.66460736E-03 24 8-5.05977932E-03-1.53905302E-02 3.01643442E-02-2.72441247E-02 6.62261932E-03 24 9-1.98083368E-04 3.29347572E-02-8.28802194E-03-6.34381843E-04-1.38587796E-04 24 10 6.37941595E-02-1.32904416E-01 4.56220955E-02-1.61524135E-01 5.34063754E-02 @@ -4504,21 +4504,21 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 24 23 8.27919165E-02 4.85205550E-02-5.71935368E-02 2.01059195E-02 3.44836855E-02 24 24 2.89397034E-02-2.99928075E-02-1.15075546E-01-4.89640349E-02 9.35354397E-02 24 25 2.20670904E-02 1.07262953E-01 4.20186738E-02 2.45347212E-02 9.34504043E-03 -24 26-4.54969959E-02-1.77669351E-02 1.13519307E-02 5.96667115E-04 2.07826339E-02 -24 27 1.01189224E-02 1.68251998E-02 8.58549883E-03 +24 26-4.54969959E-02-1.77669351E-02 1.13519307E-02 5.96667116E-04 2.07826339E-02 +24 27 1.01189224E-02 1.68251998E-02 8.58549884E-03 25 1-2.69055882E-02 5.74134817E-02-7.05060960E-02-1.30780337E-01 3.01553496E-02 25 2 6.17128144E-02-2.06253754E-02-6.43954434E-02 1.75513886E-02 1.10822605E-02 25 3-2.24418248E-02 6.84479319E-02 1.25650751E-01-3.95474159E-02-2.19738317E-02 25 4 6.91130737E-03 2.96272227E-02-1.25231872E-02 4.33033931E-02-8.81615789E-02 25 5 6.40174711E-03 5.39052582E-02-1.77605002E-02-4.73507717E-02-1.17604406E-02 -25 6 7.97258184E-03-4.82194634E-03-6.07197958E-02 1.28272854E-01 1.52549023E-02 +25 6 7.97258185E-03-4.82194634E-03-6.07197958E-02 1.28272854E-01 1.52549023E-02 25 7 1.13138559E-01-3.74971690E-02 1.18948868E-01 1.21479357E-02 5.54741450E-02 -25 8-1.71360279E-02-3.35979045E-02 6.43685677E-02-8.16731544E-02-5.38815675E-04 -25 9-2.58887014E-03 7.61825477E-02-1.95447052E-02 1.44337059E-03 5.88736521E-04 +25 8-1.71360279E-02-3.35979045E-02 6.43685677E-02-8.16731544E-02-5.38815672E-04 +25 9-2.58887015E-03 7.61825477E-02-1.95447052E-02 1.44337059E-03 5.88736520E-04 25 10-2.29810889E-02 4.92967582E-02 7.70137126E-02-1.43444431E-01 5.03479391E-02 -25 11 4.20514537E-02-6.39227493E-03-2.98742530E-02 5.29456862E-03 3.76338338E-02 +25 11 4.20514537E-02-6.39227492E-03-2.98742530E-02 5.29456861E-03 3.76338338E-02 25 12-7.70564864E-02-1.90517062E-01-2.89288819E-02-4.62658156E-02-8.62525371E-02 -25 13-2.63996430E-02 3.41541815E-03-1.33927410E-02 5.16438498E-03-1.38389090E-02 +25 13-2.63996430E-02 3.41541815E-03-1.33927410E-02 5.16438499E-03-1.38389090E-02 25 14 5.88578498E-02 3.34308600E-02-1.60760703E-03-1.93171258E-02 2.74717083E-02 25 15 1.50195155E-02-3.51086165E-04-2.57107320E-02 5.78592683E-02-1.51275096E-02 25 16 8.91292393E-03 3.96682615E-02 8.13788688E-02-7.30191265E-03 4.67891811E-03 @@ -4538,23 +4538,23 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 26 3 5.28716202E-02-1.86822210E-01-1.13189825E-02-1.64094368E-02 9.07982162E-02 26 4-3.38016220E-02 2.64378395E-03-2.37006708E-03-5.72701383E-02 1.18491300E-01 26 5 2.01795828E-01 6.84609895E-02 8.98507117E-03 1.41263456E-01 6.73932265E-02 -26 6 7.83018952E-03 7.89258515E-03 3.62178028E-02-7.41537987E-02 1.22165564E-01 +26 6 7.83018951E-03 7.89258515E-03 3.62178028E-02-7.41537987E-02 1.22165564E-01 26 7-1.64593238E-02 2.61781886E-02-8.78869012E-02 5.19780134E-02-8.39064354E-03 26 8 1.14117744E-02 1.62020723E-02-2.86783357E-02 7.79547473E-02 1.56442506E-02 26 9 2.11071065E-02-4.87468333E-02 1.88165815E-02 5.05496949E-03 1.17861929E-02 26 10-2.18595311E-02 4.92773515E-02-1.10171596E-01-1.41799825E-01 3.67542250E-02 -26 11 6.31173709E-02 3.15915415E-03 2.79532795E-03 2.17555339E-03-2.01127442E-02 +26 11 6.31173709E-02 3.15915415E-03 2.79532796E-03 2.17555339E-03-2.01127442E-02 26 12 4.99942278E-02 3.22375870E-02 1.02793302E-01-7.98105902E-03 2.70565678E-02 26 13-5.12178730E-02 3.42596883E-02-9.76128958E-03 1.71113529E-02-3.98365558E-02 26 14 6.01782777E-02 8.13208408E-02-1.21756906E-02-5.53115793E-02 2.52733550E-02 -26 15 3.64679379E-02-5.65790936E-03 2.62132064E-02-5.84591164E-02-1.56832495E-02 +26 15 3.64679379E-02-5.65790935E-03 2.62132064E-02-5.84591164E-02-1.56832495E-02 26 16 2.10850955E-03-5.63846744E-02-9.22440412E-02-5.48085334E-03 1.97531510E-03 -26 17-2.43180568E-02-1.25262885E-03 4.75362945E-05-1.89073028E-01-1.01289458E-01 +26 17-2.43180568E-02-1.25262885E-03 4.75362953E-05-1.89073028E-01-1.01289458E-01 26 18-1.27941994E-03 7.77304878E-03-9.39720384E-02-5.64797203E-02 2.13901248E-03 -26 19-2.27192332E-02 5.06642536E-02 2.03007857E-01 1.37228936E-01 6.47837132E-04 -26 20 7.97232421E-02 6.49166352E-02 6.86928289E-02-7.51386808E-03-4.25204149E-02 -26 21 1.01627185E-01-1.58799950E-02 2.25519483E-02-2.80210161E-02 9.03021626E-02 -26 22-1.31622988E-02 1.08536830E-02-1.22107056E-02 3.00138713E-02-6.60841023E-02 +26 19-2.27192332E-02 5.06642536E-02 2.03007857E-01 1.37228936E-01 6.47837130E-04 +26 20 7.97232421E-02 6.49166351E-02 6.86928289E-02-7.51386808E-03-4.25204149E-02 +26 21 1.01627186E-01-1.58799950E-02 2.25519483E-02-2.80210161E-02 9.03021626E-02 +26 22-1.31622988E-02 1.08536831E-02-1.22107056E-02 3.00138713E-02-6.60841023E-02 26 23-4.87962383E-02 7.55357807E-02 4.22253404E-02-1.35833331E-01-4.01341770E-02 26 24 4.54337635E-02 2.19394779E-02 9.64002454E-02 5.11098079E-02-1.96545250E-02 26 25-1.12207587E-02 7.14265197E-02 3.85165549E-02 1.60777482E-01 9.08622950E-02 @@ -4563,14 +4563,14 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 27 1-2.06172087E-02 4.35664647E-02 1.62652211E-01-4.30293582E-02 4.04886300E-02 27 2 4.18981404E-02 5.77268123E-02-5.14662754E-03 1.10017099E-02-1.20058932E-02 27 3 2.59251285E-02 4.45622817E-02 1.54012978E-01-4.48138180E-02 4.91156973E-02 -27 4 3.45976416E-02 5.94772543E-02-1.65021857E-02 9.32325762E-03-2.15367724E-02 +27 4 3.45976416E-02 5.94772543E-02-1.65021857E-02 9.32325762E-03-2.15367725E-02 27 5 1.35579466E-01-1.34180061E-01 6.54127602E-02-1.98875675E-02 4.00955704E-02 27 6-3.60121436E-02 1.81042366E-02 1.80875522E-03-3.70433887E-03-4.59903270E-02 -27 7 1.99825502E-01-7.31288028E-02-1.90633062E-02 3.20957920E-03 6.30845784E-02 +27 7 1.99825502E-01-7.31288028E-02-1.90633062E-02 3.20957921E-03 6.30845784E-02 27 8-1.97046690E-02 1.18904198E-02-2.09140426E-02 7.47848667E-02-4.58323943E-02 -27 9 6.37553007E-02-3.86634665E-02 1.92835937E-02-1.26675627E-02 2.47968829E-02 +27 9 6.37553007E-02-3.86634665E-02 1.92835937E-02-1.26675627E-02 2.47968830E-02 27 10-1.13384195E-03 2.48588824E-03-1.42969193E-01 1.17312792E-01-5.30622559E-02 -27 11 7.02545748E-03-3.03471186E-02-1.86389768E-02 4.55052095E-03-2.02429883E-02 +27 11 7.02545749E-03-3.03471186E-02-1.86389768E-02 4.55052095E-03-2.02429883E-02 27 12 4.43146564E-02-1.97295934E-02-1.94314630E-01 6.56700986E-02 1.00337557E-01 27 13-1.50773740E-02-6.97078825E-02 2.14530028E-02-4.58461956E-02 9.79932224E-02 27 14 5.37905603E-02-1.07190459E-01 5.22241026E-02 1.96383300E-01 2.36319024E-02 @@ -4578,147 +4578,147 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 27 16-7.10239727E-02-4.84274588E-02-1.02747027E-01-1.95995224E-02-3.49777950E-02 27 17-2.09375098E-02-1.38617005E-02 3.46044286E-02-2.27870012E-02 8.78490105E-02 27 18-2.04288148E-02 2.99614849E-02-2.30712945E-02 5.54237036E-02-1.39195141E-02 -27 19 4.38465683E-02-1.10447119E-01-6.93432100E-02 2.68870072E-02-1.10589713E-02 -27 20-1.19900833E-01-5.83663810E-02 3.57095248E-03-6.64874320E-03-3.66803889E-02 +27 19 4.38465682E-02-1.10447119E-01-6.93432100E-02 2.68870072E-02-1.10589713E-02 +27 20-1.19900833E-01-5.83663810E-02 3.57095246E-03-6.64874320E-03-3.66803889E-02 27 21 8.92266997E-02-5.54986472E-02-8.52728781E-02 4.14688036E-02 7.85257900E-02 27 22-2.85828282E-02-4.48671596E-02 1.29004946E-02 2.08875732E-02-4.78973128E-02 27 23 1.47815723E-02-1.42264413E-01 6.30273362E-02-8.34734361E-02-1.18854297E-03 -27 24-8.36609883E-02 4.03660003E-02-3.12839297E-02-1.09884730E-02 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21-1.93494681E-02-1.16263362E-01-2.85558425E-02-1.94143657E-01 7.88409748E-03 36 22 4.77477009E-03 2.22907250E-02 3.82083218E-02 3.00807659E-02-7.29768853E-02 36 23 5.73348520E-02 7.54919218E-02 1.81531836E-01-9.50728131E-02 2.20000383E-02 -36 24 4.50679066E-02 1.18856352E-01-3.08057372E-03-1.29278742E-03-6.26082725E-03 +36 24 4.50679066E-02 1.18856352E-01-3.08057373E-03-1.29278743E-03-6.26082726E-03 36 25-1.71316462E-02 2.56769645E-02 2.12694182E-02-1.26935585E-01-1.11585567E-01 36 26 6.94656813E-02 5.63054875E-02-3.60005822E-02-3.29008662E-02 2.37020610E-02 36 27 2.14357418E-02-7.23069252E-02-6.40902853E-02 @@ -4838,49 +4838,49 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 37 6-2.64139246E-02-7.97076797E-03 7.54656485E-03-1.72768432E-02 5.89102591E-02 37 7 1.27478736E-01-5.83005635E-02-6.51223547E-02 2.87410779E-02 6.27824865E-02 37 8-3.01197382E-02 3.97829626E-03-5.18959824E-03-7.31513755E-02 1.40537481E-01 -37 9 2.48559860E-02-4.59426541E-02-3.36394363E-02 8.05823808E-02 1.30721304E-02 +37 9 2.48559859E-02-4.59426541E-02-3.36394363E-02 8.05823808E-02 1.30721304E-02 37 10 2.15049949E-02-3.65769566E-02 7.82988174E-02 7.31531268E-02-3.66893348E-02 37 11-1.69567359E-01 1.94070412E-01 1.33120056E-01-2.54392094E-02-9.34427113E-03 -37 12 2.01230476E-02 8.48017950E-02 2.86266937E-02-4.25445327E-02 3.53600212E-02 +37 12 2.01230476E-02 8.48017950E-02 2.86266937E-02-4.25445328E-02 3.53600212E-02 37 13-3.08519192E-02-4.89342412E-02-1.52916104E-02 3.31976968E-02-7.87098278E-02 -37 14-7.59377970E-02 2.77335719E-01-9.29792281E-02-5.05911364E-02-5.15057554E-02 -37 15 1.70296324E-01-5.83652913E-02 3.49498688E-03-7.02612761E-03 1.35518862E-03 -37 16-5.03796909E-02-1.63160017E-02-1.41400427E-02-7.92003471E-04-2.67810707E-02 -37 17-6.32130482E-03-5.21543494E-02 1.21158549E-01-1.78774862E-01 2.83012787E-01 -37 18-1.03376244E-01 1.80127229E-01-1.39891757E-01 1.52745595E-01-6.06412311E-02 +37 14-7.59377970E-02 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4.76628306E-03-2.84336371E-02 5.84466343E-03 1.99567515E-02 38 19-1.17397985E-02 2.53495577E-02 2.82374730E-02 1.04512135E-01 1.06935402E-02 38 20 8.66804667E-02 2.76891883E-02 6.94462355E-02 6.39282880E-03 2.60574329E-03 -38 21-4.73309367E-03 5.05375481E-02 1.50989189E-01 8.86516803E-03-4.06504549E-03 -38 22 9.56270493E-04 8.75230797E-02-3.49007885E-02-9.92281131E-03 2.56619573E-02 -38 23-5.29544998E-02 2.28012903E-01-1.25153653E-01 1.45461447E-02-3.92543563E-02 -38 24 1.38414793E-01-7.91661477E-02 8.46781644E-03 1.07993769E-02-7.45976041E-02 +38 21-4.73309366E-03 5.05375480E-02 1.50989189E-01 8.86516801E-03-4.06504549E-03 +38 22 9.56270497E-04 8.75230797E-02-3.49007885E-02-9.92281130E-03 2.56619573E-02 +38 23-5.29544997E-02 2.28012903E-01-1.25153653E-01 1.45461447E-02-3.92543563E-02 +38 24 1.38414793E-01-7.91661477E-02 8.46781645E-03 1.07993769E-02-7.45976040E-02 38 25-6.53350388E-02-7.75761631E-02-4.82591159E-02-2.78531897E-02-2.27038077E-02 38 26 1.19867734E-01 1.09953639E-01 1.35656220E-01 1.05968664E-01 3.08634223E-02 38 27 2.59632018E-02-1.33362305E-01-9.76068372E-02 @@ -4894,16 +4894,16 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 39 8-5.93626689E-02 1.43720477E-03-4.21584365E-03-6.54971141E-02 7.90885081E-02 39 9 5.46681024E-02 6.90434802E-03-2.95654527E-02 3.98419813E-02 2.32866326E-02 39 10 1.07488891E-02-2.76550799E-02-1.46134057E-01-5.17509039E-02-1.32336300E-01 -39 11-5.63097389E-03-6.23884105E-02-3.22690918E-02-7.76273822E-02-1.12824988E-02 +39 11-5.63097390E-03-6.23884105E-02-3.22690918E-02-7.76273822E-02-1.12824988E-02 39 12 2.48994082E-02 7.19781148E-02-4.99663363E-02-1.18290860E-01 1.33275954E-02 39 13-8.93458352E-03-3.40641594E-02-6.23305985E-02-2.19715781E-03 5.23546415E-03 39 14 1.72854173E-02-1.64191403E-02 5.90785827E-02-2.47068037E-03 1.10836341E-02 39 15-1.29703863E-02 3.45030456E-02-4.07633574E-03 9.35611536E-03 5.72179699E-02 39 16-7.61224084E-02 3.23866724E-02 1.48004090E-02 2.90532370E-02-4.82892728E-02 -39 17 1.93430163E-02 2.06110304E-02-4.76507991E-02-4.93380832E-03-6.64922733E-02 +39 17 1.93430163E-02 2.06110304E-02-4.76507991E-02-4.93380831E-03-6.64922733E-02 39 18 1.40396224E-01-8.43095287E-02 1.28856621E-03-3.35799760E-02 9.48258437E-02 39 19-1.02405831E-02 2.41192110E-02-1.48312010E-02 7.25714652E-02 1.60546734E-02 -39 20 2.39046955E-02-1.81187457E-03-2.53016326E-03 3.78727693E-02-2.23930392E-03 +39 20 2.39046955E-02-1.81187457E-03-2.53016325E-03 3.78727693E-02-2.23930392E-03 39 21 9.62061059E-03 6.98262001E-02-7.22846019E-02-3.28216310E-02-2.07175673E-03 39 22 2.79851730E-02-3.67409606E-02 2.78723613E-03 9.34828836E-03-1.76404399E-02 39 23-1.09067040E-01-4.48441767E-02 3.09882222E-02-6.24697466E-02-7.68705363E-02 @@ -4913,36 +4913,36 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 39 27 5.54460716E-02 1.54483236E-02 1.24180828E-02 40 1 1.21341087E-03-6.35358010E-03 2.37001984E-02-1.78274813E-01 4.61060586E-02 40 2-1.37016589E-02 2.03536101E-02-8.93004649E-02 2.52615120E-02 1.47172454E-03 -40 3-7.33953035E-03 6.33029106E-04 1.39476058E-01-6.50065992E-02 1.21540636E-02 +40 3-7.33953035E-03 6.33029102E-04 1.39476058E-01-6.50065992E-02 1.21540636E-02 40 4-3.42426516E-03 3.90495950E-02-1.81997656E-02-3.27316743E-04 6.45402713E-04 40 5-2.38765714E-02 1.77631809E-01-8.12586068E-02 1.88118790E-02-1.82171359E-02 40 6 5.62289148E-02-3.27118371E-02-5.24533131E-03 1.46468381E-02 2.78062050E-02 40 7-1.81516152E-01 4.49530366E-02 6.87104462E-03 1.54127668E-02-5.78364662E-02 -40 8 7.87766586E-03 7.07925904E-04 3.85926322E-04-1.10078298E-02-1.32652751E-01 -40 9 4.19766537E-02-1.31007842E-02-5.74615259E-03-6.89846347E-02 2.61207814E-02 -40 10 3.00006697E-03-3.80720678E-03-4.28747261E-02 1.36599390E-01-5.99757548E-02 +40 8 7.87766587E-03 7.07925904E-04 3.85926323E-04-1.10078298E-02-1.32652751E-01 +40 9 4.19766537E-02-1.31007842E-02-5.74615260E-03-6.89846347E-02 2.61207814E-02 +40 10 3.00006698E-03-3.80720679E-03-4.28747261E-02 1.36599390E-01-5.99757548E-02 40 11-4.10856824E-02 2.59335602E-02 6.99672639E-02-2.94357907E-02-1.67573300E-03 -40 12 3.89647946E-03-1.60961949E-03-1.84640089E-01 4.42204462E-02 3.98891386E-03 -40 13-1.83272879E-02-6.41729949E-02 8.52596425E-03 1.81235396E-02-4.18832238E-02 +40 12 3.89647946E-03-1.60961950E-03-1.84640089E-01 4.42204462E-02 3.98891386E-03 +40 13-1.83272879E-02-6.41729949E-02 8.52596426E-03 1.81235396E-02-4.18832238E-02 40 14-8.23349084E-02 1.45397972E-01-3.99585655E-02-3.87560060E-02-4.83913368E-02 -40 15 9.43070254E-02-2.45574245E-02 1.95285742E-04 1.73153558E-04 1.44538420E-02 +40 15 9.43070254E-02-2.45574245E-02 1.95285742E-04 1.73153557E-04 1.44538420E-02 40 16 2.64427169E-01-6.56259248E-02-6.43273881E-03 8.27722850E-03 1.69899691E-01 40 17-3.87370067E-02-2.43232800E-02 5.63434742E-02-6.44125706E-02 1.32046952E-01 -40 18-4.62053188E-02 9.30347550E-02-5.19616738E-02 7.46639754E-02-3.06695912E-02 -40 19 1.26283810E-02-2.63700689E-02 2.31966830E-02-1.44832153E-01 7.21772372E-02 +40 18-4.62053187E-02 9.30347550E-02-5.19616738E-02 7.46639754E-02-3.06695912E-02 +40 19 1.26283810E-02-2.63700690E-02 2.31966830E-02-1.44832153E-01 7.21772372E-02 40 20-3.39327500E-02-2.22565097E-02 3.14913564E-02-4.78595899E-03 2.73835409E-04 -40 21-7.81487476E-03 9.52459932E-03 1.77704644E-01-4.67292446E-02 2.25235000E-02 +40 21-7.81487475E-03 9.52459933E-03 1.77704644E-01-4.67292446E-02 2.25235000E-02 40 22 1.10702719E-02 1.03314930E-01-2.99390307E-02 4.08982197E-03-9.15467726E-03 40 23-9.28108212E-03 3.15347408E-02-9.13286840E-03-2.88093170E-02-7.86341978E-03 40 24 1.01904455E-02-8.38050316E-03-6.08502263E-02-4.52425673E-02 1.23425688E-01 40 25 8.83742536E-02 1.03825589E-01 1.04385883E-01-2.20875458E-02-1.79519356E-02 40 26-1.07736444E-01-1.06942357E-01 8.13939159E-02 8.28238392E-02 1.07418364E-02 40 27 8.26500536E-03-8.94800315E-02-7.52828888E-02 -41 1-3.86356372E-04 2.78614418E-03-9.74867858E-02-3.20014209E-02-1.76245509E-01 +41 1-3.86356372E-04 2.78614418E-03-9.74867858E-02-3.20014210E-02-1.76245509E-01 41 2 2.22237674E-02-3.93595406E-02-1.57002566E-02-1.02162814E-01-2.01556361E-04 41 3 3.80485472E-03 1.29883080E-01-3.28584058E-02-8.33875343E-02-3.64482965E-02 -41 4 3.36795144E-02 1.56636524E-02-7.06094937E-02-3.77010532E-05-1.46872356E-03 -41 5 1.23904844E-01-7.81159857E-02-1.45648542E-01-3.20497262E-03 5.49866119E-02 +41 4 3.36795144E-02 1.56636524E-02-7.06094937E-02-3.77010530E-05-1.46872356E-03 +41 5 1.23904844E-01-7.81159856E-02-1.45648542E-01-3.20497263E-03 5.49866119E-02 41 6-4.14195931E-02-9.13592931E-02-1.44135539E-04 1.98166819E-03-9.88420588E-02 41 7-2.70616863E-02-1.78067523E-01 1.66889473E-02-3.42320914E-02-2.74100420E-02 41 8-1.01270645E-01-1.12769022E-02 1.87753740E-02 1.19801896E-01-1.22918649E-02 @@ -4952,66 +4952,66 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 41 12 1.27419159E-02-1.44542365E-01 1.26291200E-02-5.12637684E-02 3.78382214E-02 41 13 4.56788279E-02 1.32898557E-02 6.07495617E-03-1.34082073E-03 3.42966322E-03 41 14-1.43615966E-02-4.18471403E-03 6.80224423E-03 4.90736749E-03-6.57077405E-03 -41 15-2.00474659E-03-3.09099839E-04-1.29895010E-02 3.03161545E-02 8.59949560E-02 +41 15-2.00474659E-03-3.09099835E-04-1.29895010E-02 3.03161545E-02 8.59949560E-02 41 16 7.83685380E-02 1.38328135E-01 7.83224309E-03 5.38934467E-02 5.03051833E-02 41 17 8.90921326E-02-8.61689865E-03 2.01071644E-02-2.00408119E-02 7.51398933E-02 41 18 9.19230187E-02 3.99076588E-02-1.44905832E-02 4.71313295E-02 7.02557381E-02 41 19 7.41930487E-03-1.55916270E-02-6.46678194E-03-2.23849009E-02 1.45806792E-02 41 20-5.72872111E-02-1.17987104E-02-1.59602134E-02 2.36013303E-02-1.29167078E-02 -41 21 2.50354079E-02-5.78094856E-02-3.28530891E-03-1.37958259E-01 4.46267779E-02 +41 21 2.50354079E-02-5.78094856E-02-3.28530890E-03-1.37958259E-01 4.46267779E-02 41 22 5.54040056E-02 2.32710688E-02 4.34345092E-02 3.65956892E-02-8.87018334E-02 41 23 1.94044552E-01 6.78355634E-02 2.67849519E-01-1.02045952E-01 1.37962720E-01 -41 24 4.05952095E-02 1.83885530E-01-2.28232490E-02-1.97107349E-02-6.07765285E-02 +41 24 4.05952095E-02 1.83885530E-01-2.28232490E-02-1.97107349E-02-6.07765284E-02 41 25-5.38071284E-02-5.21382760E-02-7.08788198E-02 7.95257157E-02 7.41918678E-02 -41 26-2.76738960E-02-2.65627377E-02-1.84875025E-03-1.23428679E-02-3.51763558E-02 +41 26-2.76738960E-02-2.65627377E-02-1.84875024E-03-1.23428679E-02-3.51763558E-02 41 27-4.51801448E-02-2.23409696E-02-3.36067261E-02 -42 1 1.55959090E-03-4.19539873E-03 1.10212948E-02-7.20702403E-03-5.56298458E-03 +42 1 1.55959090E-03-4.19539872E-03 1.10212948E-02-7.20702403E-03-5.56298458E-03 42 2-3.45913807E-03 2.79488837E-03-1.32325783E-02-2.14561256E-02 2.30378442E-03 -42 3-4.67578465E-03-2.67600767E-03 3.44780656E-02 6.51876465E-02-1.60260340E-02 +42 3-4.67578465E-03-2.67600768E-03 3.44780656E-02 6.51876466E-02-1.60260340E-02 42 4-1.31047989E-02 1.75129703E-02 3.88462039E-02-1.35235620E-04 3.52328492E-04 42 5-1.00394554E-02 2.15792929E-02 5.01198255E-02 3.32725130E-03-5.26271528E-03 42 6 1.35049440E-02 4.24151146E-02-9.20826230E-04 1.49869438E-03-1.49284228E-02 -42 7 2.24877871E-02 8.71351841E-02 1.35201326E-02-1.43309364E-02 1.51342302E-02 -42 8 5.37727653E-02 1.70162776E-03-3.25974974E-03-9.69081715E-03-1.51767593E-03 +42 7 2.24877871E-02 8.71351842E-02 1.35201326E-02-1.43309364E-02 1.51342302E-02 +42 8 5.37727653E-02 1.70162776E-03-3.25974974E-03-9.69081715E-03-1.51767592E-03 42 9-4.68300717E-03-1.54165459E-02-4.66621606E-03-4.25073589E-03-4.43374118E-03 -42 10-2.21730166E-03 6.25161591E-03-5.91359854E-03-4.10663978E-03-6.52413378E-02 -42 11 5.20154419E-04-1.34179329E-03 2.33964670E-03-3.51367199E-02 1.24919614E-03 +42 10-2.21730166E-03 6.25161591E-03-5.91359853E-03-4.10663979E-03-6.52413378E-02 +42 11 5.20154410E-04-1.34179328E-03 2.33964670E-03-3.51367198E-02 1.24919614E-03 42 12-1.07931048E-03 8.22022422E-03-1.39304637E-02 1.51563539E-02-1.05983696E-02 -42 13 4.20662363E-03 1.33652387E-03 1.35528299E-02 5.68366257E-04-1.41790806E-03 -42 14 6.85847027E-02-1.16078878E-01-3.71965089E-01 3.89964034E-04 4.87786036E-02 +42 13 4.20662363E-03 1.33652386E-03 1.35528299E-02 5.68366257E-04-1.41790806E-03 +42 14 6.85847027E-02-1.16078878E-01-3.71965089E-01 3.89964035E-04 4.87786036E-02 42 15-8.24742647E-02-2.63822637E-01 1.22017383E-03-1.22117955E-03-1.65207152E-02 -42 16-1.34928610E-02-1.86901807E-03-1.74024854E-02-8.55671834E-03-1.04013608E-02 -42 17 5.12649664E-03-5.11798125E-04 1.38663887E-03-9.93331942E-02 1.57077522E-01 -42 18 4.50957850E-01-1.39364629E-04-7.85693652E-02 1.20790081E-01 3.50942004E-01 -42 19 2.05905341E-04-7.71783406E-04 2.52844001E-02-4.41306500E-02-1.16738890E-01 +42 16-1.34928610E-02-1.86901807E-03-1.74024854E-02-8.55671835E-03-1.04013608E-02 +42 17 5.12649663E-03-5.11798124E-04 1.38663887E-03-9.93331942E-02 1.57077522E-01 +42 18 4.50957850E-01-1.39364637E-04-7.85693652E-02 1.20790081E-01 3.50942004E-01 +42 19 2.05905341E-04-7.71783405E-04 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3-4.03446651E-02 8.72412149E-02 9.03165253E-02-3.17098899E-02-1.12282622E-01 43 4 1.28996164E-02 2.55272482E-02-2.26465797E-02 8.16149482E-04-2.99428337E-03 -43 5 1.22362767E-02 2.46842688E-02-4.94994813E-02 2.81524328E-02-5.55181197E-03 -43 6 3.27392740E-03-3.05402121E-02-9.32982780E-03 1.90346307E-02-4.31699015E-02 +43 5 1.22362767E-02 2.46842688E-02-4.94994813E-02 2.81524328E-02-5.55181198E-03 +43 6 3.27392740E-03-3.05402121E-02-9.32982781E-03 1.90346307E-02-4.31699015E-02 43 7-5.66639035E-02-3.26539576E-02 5.33600778E-02-3.72906790E-02-1.81677157E-02 -43 8-2.72328311E-02 3.48105702E-04 1.31800120E-03 5.17830648E-03 2.38861606E-03 +43 8-2.72328311E-02 3.48105701E-04 1.31800120E-03 5.17830649E-03 2.38861605E-03 43 9-6.65541932E-03-1.27658442E-02 3.43078962E-03-1.95282803E-02 4.18014859E-03 43 10-1.63573220E-02 3.43789646E-02-7.00064986E-02 1.09383481E-01-1.87275535E-02 43 11 1.00463195E-01 1.73141578E-02 1.35239192E-01-1.69432168E-02 2.29641038E-03 -43 12-1.92817558E-04-8.74370197E-03-1.01605383E-01 7.08129009E-02-5.75283108E-02 -43 13-4.33880563E-02 2.41416299E-02 8.64911474E-03 1.40607595E-03-3.93161782E-03 -43 14-1.70008624E-02 5.51897360E-02-5.47975213E-03 1.46803833E-02-1.30446696E-02 -43 15 3.86293492E-02-4.69100620E-03 3.50252898E-04-3.46400974E-04-2.79940550E-02 +43 12-1.92817560E-04-8.74370198E-03-1.01605383E-01 7.08129009E-02-5.75283109E-02 +43 13-4.33880563E-02 2.41416299E-02 8.64911473E-03 1.40607595E-03-3.93161782E-03 +43 14-1.70008624E-02 5.51897360E-02-5.47975214E-03 1.46803833E-02-1.30446696E-02 +43 15 3.86293492E-02-4.69100621E-03 3.50252898E-04-3.46400974E-04-2.79940550E-02 43 16-3.47305054E-01 9.56800628E-02-5.00374153E-03-1.78315581E-02-2.51838149E-01 43 17 7.08238879E-02-1.57541954E-02 4.00294794E-02-2.58493931E-02 5.15380040E-02 43 18-7.81965996E-02 5.35254690E-02-2.36864984E-02 1.72268475E-02-4.91933110E-02 43 19 6.89722667E-03-1.95727867E-02 6.51294012E-03-4.48753092E-02 1.89420620E-02 -43 20 2.54555639E-02-2.28579074E-03 4.69239430E-02-1.28254181E-02 2.11678200E-03 +43 20 2.54555638E-02-2.28579075E-03 4.69239430E-02-1.28254181E-02 2.11678200E-03 43 21-9.61576715E-03-1.50855089E-02-7.02656663E-02 2.89424732E-02 1.86279229E-03 43 22-6.89614941E-03-3.34315355E-02 1.33075831E-02-1.40644331E-03 2.44824393E-03 43 23 3.10512676E-02 4.88362163E-01-1.10241512E-01 1.45138226E-03 1.38982256E-02 @@ -5019,192 +5019,192 @@ E(R-B3LYP)= -648.1444162544, E(NUC)= 770.2948786060, 11 ITERS 43 25 2.64709077E-02 1.54174314E-02 4.53989812E-02 4.26548073E-03 7.11601801E-03 43 26-4.32538041E-02-5.07695195E-02-5.56123630E-03-2.58865752E-02-6.41810378E-03 43 27-4.28400876E-03 1.03318913E-02 4.24766455E-02 -44 1-7.26443059E-03 1.42754154E-02 5.54454982E-03-1.58030207E-02 5.41195482E-02 -44 2 3.92065589E-02 5.39899552E-02 2.26559537E-02 3.32792605E-02-2.63117471E-04 -44 3-4.84209753E-04 1.89714378E-02-2.47859638E-02-1.81588240E-02-3.73250317E-02 +44 1-7.26443059E-03 1.42754154E-02 5.54454981E-03-1.58030207E-02 5.41195482E-02 +44 2 3.92065589E-02 5.39899551E-02 2.26559537E-02 3.32792605E-02-2.63117471E-04 +44 3-4.84209756E-04 1.89714378E-02-2.47859638E-02-1.81588240E-02-3.73250317E-02 44 4-1.53151085E-02 4.14414325E-03-2.19794270E-02 1.57258278E-03-1.65634831E-03 -44 5-1.41170315E-02 3.24708267E-02 8.59474117E-02-4.50761269E-02-4.51524378E-03 +44 5-1.41170315E-02 3.24708267E-02 8.59474117E-02-4.50761268E-02-4.51524378E-03 44 6 3.76107771E-02 5.50681374E-02-5.98215655E-03 1.25356198E-02-2.48599196E-02 -44 7 8.13700283E-03 5.83463770E-02 4.45012389E-02-2.63109140E-02 1.88530604E-03 +44 7 8.13700284E-03 5.83463770E-02 4.45012389E-02-2.63109140E-02 1.88530604E-03 44 8 4.02926050E-02-1.47617221E-02 2.35356252E-02 8.87882337E-02 2.38445840E-02 44 9 8.06363888E-02 1.35158877E-01 7.09689802E-02 2.07355454E-02 7.90133718E-02 44 10-1.76163834E-02 2.24058432E-02-2.22352160E-02-1.12072008E-01-1.66622966E-02 44 11 1.96846503E-01-1.86115393E-02-1.59128899E-01 1.70990916E-02 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4.8483765721E-04 -3.9944135881E-04 -CARBON 6. 1.5316022268E-04 7.8574817824E-04 6.8600503395E-04 -CARBON 6. -2.2486434429E-03 -6.6714849844E-04 -3.4382848306E-03 -CARBON 6. 6.2575796058E-03 5.4441393491E-03 -1.1903664903E-03 -CARBON 6. 9.9138907816E-03 -2.0664849485E-03 -1.1470967949E-03 -OXYGEN 8. 1.2564804975E-02 -1.4337192324E-02 7.7073801307E-03 -OXYGEN 8. 1.1895893710E-03 7.8524812456E-04 2.5120270874E-03 -OXYGEN 8. -6.8908105380E-03 3.4777981586E-03 -3.5001598395E-03 -CARBON 6. -4.2988744813E-03 1.2860386299E-02 -6.0757811997E-03 -CARBON 6. -5.2884120108E-03 1.2615192831E-03 -2.6845945139E-03 -OXYGEN 8. -4.9824700274E-03 -9.9408400411E-04 2.4356640052E-03 -HYDROGEN 1. -3.8003300765E-03 -5.6217855831E-03 1.0438811129E-03 -HYDROGEN 1. 2.1678472087E-03 1.4041879993E-03 7.3838373562E-05 -HYDROGEN 1. 1.1731856094E-03 5.5153605079E-04 -3.8829770605E-04 -HYDROGEN 1. 1.2336085480E-04 -6.5932624616E-05 -1.4790944037E-05 -HYDROGEN 1. 4.4745905788E-04 -1.5564079104E-04 2.1786603873E-04 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-9.9408399715E-04 2.4356640031E-03 +HYDROGEN 1. -3.8003300754E-03 -5.6217855837E-03 1.0438811132E-03 +HYDROGEN 1. 2.1678472091E-03 1.4041879990E-03 7.3838373721E-05 +HYDROGEN 1. 1.1731856095E-03 5.5153605099E-04 -3.8829770600E-04 +HYDROGEN 1. 1.2336085462E-04 -6.5932624717E-05 -1.4790944052E-05 +HYDROGEN 1. 4.4745905776E-04 -1.5564079115E-04 2.1786603877E-04 +HYDROGEN 1. -1.0653136977E-03 -8.0926317176E-04 2.6617164628E-03 +HYDROGEN 1. -1.1379743435E-03 -4.2481580450E-04 -6.4904911081E-04 +HYDROGEN 1. -7.7460597744E-04 2.2326622833E-03 1.9715377290E-03 $END -------------------- DATA FROM NSERCH= 2 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.1020936113 -0.1972684388 0.3317263353 - CARBON 6.0 0.7404102024 2.0442731866 -0.6183789871 + CARBON 6.0 0.7404102024 2.0442731866 -0.6183789872 CARBON 6.0 2.8071390922 0.9727815660 0.0527581194 CARBON 6.0 2.1238321511 2.0979658033 -0.4272924488 - CARBON 6.0 -3.6678764559 1.0229327435 -0.0604675972 + CARBON 6.0 -3.6678764558 1.0229327435 -0.0604675973 CARBON 6.0 0.7085045336 -0.2737695867 0.1442580459 CARBON 6.0 0.0411537400 0.8744156457 -0.3235365475 OXYGEN 8.0 0.7010618576 -2.5529029671 0.9102497871 - OXYGEN 8.0 -1.9148140140 1.4166358374 1.6015023015 - OXYGEN 8.0 -1.2752707148 -1.6684758276 0.2091488774 + OXYGEN 8.0 -1.9148140141 1.4166358374 1.6015023015 + OXYGEN 8.0 -1.2752707148 -1.6684758275 0.2091488774 CARBON 6.0 0.0807036389 -1.5785497106 0.4588522970 CARBON 6.0 -2.2651323685 1.1372578949 0.4600953131 OXYGEN 8.0 -1.3522310484 0.8796406391 -0.5731352964 - HYDROGEN 1.0 -1.5792603688 -2.5700385290 0.4533584333 - HYDROGEN 1.0 2.6172748573 -1.0759480379 0.6999936246 + HYDROGEN 1.0 -1.5792603689 -2.5700385289 0.4533584333 + HYDROGEN 1.0 2.6172748574 -1.0759480379 0.6999936246 HYDROGEN 1.0 0.1945221851 2.9028391089 -0.9907445684 HYDROGEN 1.0 3.8798679249 1.0070342235 0.2076437377 HYDROGEN 1.0 2.6630429307 3.0127387914 -0.6501753481 - HYDROGEN 1.0 -3.8327196679 0.0188335828 -0.4617462317 - HYDROGEN 1.0 -4.3641424923 1.2048767157 0.7598576398 - HYDROGEN 1.0 -3.8458018587 1.7579186329 -0.8518919051 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:42:03 2014 + HYDROGEN 1.0 -3.8327196678 0.0188335828 -0.4617462317 + HYDROGEN 1.0 -4.3641424923 1.2048767157 0.7598576397 + HYDROGEN 1.0 -3.8458018586 1.7579186329 -0.8518919051 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:24:37 2014 C9H8O4 -E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS +E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282730, 12 ITERS $VEC 1 1 5.83131649E-06-1.18850198E-04 3.35146683E-04 3.16105542E-04-5.52582175E-05 1 2-6.42596026E-03 1.10246264E-03-1.85158247E-03 7.43910190E-04-1.35108302E-05 1 3-1.17630817E-04 9.06334659E-05 5.39365349E-05-7.84288030E-06 1.85247512E-03 - 1 4-1.74041854E-03-7.34072063E-04 2.31719356E-05-4.19251737E-05-3.41728551E-04 + 1 4-1.74041854E-03-7.34072063E-04 2.31719357E-05-4.19251737E-05-3.41728551E-04 1 5 2.19486473E-05-5.34267003E-05 2.37012598E-05 3.51214270E-03-1.93786162E-03 1 6-5.62936356E-04-1.02097082E-04 5.01884458E-06 5.00841297E-05-8.50437108E-05 1 7 2.36813507E-05-1.55014446E-05-3.10604446E-04-1.23259745E-04 1.03264170E-03 1 8-3.89941239E-04 8.05302257E-06 7.04903977E-05-1.83831592E-07-5.13599153E-06 - 1 9-2.84231828E-07-4.28548376E-04-2.83868051E-04 5.55472311E-05 1.52371651E-05 + 1 9-2.84231827E-07-4.28548376E-04-2.83868051E-04 5.55472311E-05 1.52371651E-05 1 10 2.33292003E-05 1.52108837E-04-2.84251133E-04 2.56190320E-04-1.32924640E-04 1 11-1.67300546E-03 8.27966826E-03-5.63902527E-03 3.21743989E-03-3.86876036E-05 1 12-2.79622913E-04 7.69577467E-05-3.49960199E-05 1.21450502E-05 5.97375559E-03 1 13 1.24560651E-03-5.21874770E-03 1.86024356E-03-8.04703817E-04-7.29721447E-04 - 1 14-2.22560794E-05-1.55263136E-04 4.88432283E-05 3.75763315E-03 1.33589311E-03 - 1 15 1.86302806E-03-3.71315992E-04 4.84864783E-05 2.57811840E-05 2.86006145E-05 + 1 14-2.22560795E-05-1.55263136E-04 4.88432283E-05 3.75763315E-03 1.33589311E-03 + 1 15 1.86302806E-03-3.71315992E-04 4.84864785E-05 2.57811840E-05 2.86006145E-05 1 16-5.96262319E-05-8.57707941E-06 1.26268633E-04-8.93607344E-05 1.88925631E-04 - 1 17 2.56980195E-06 9.95150390E-01 3.01470951E-02 1.50869384E-03-1.31458752E-03 + 1 17 2.56980197E-06 9.95150390E-01 3.01470951E-02 1.50869384E-03-1.31458752E-03 1 18 7.91299404E-04-2.28895879E-02-5.93717257E-03 1.36523404E-03-1.76532420E-03 - 1 19 3.79252143E-05-3.42009720E-05-1.29112901E-04 5.04232123E-05-4.99604759E-05 - 1 20 5.33568275E-03-1.33592255E-02 1.72362251E-04-2.66994723E-03-5.88012473E-06 - 1 21-1.30739805E-04-5.57084241E-06 6.16545230E-05 5.81864187E-05 5.29943293E-04 + 1 19 3.79252143E-05-3.42009721E-05-1.29112901E-04 5.04232124E-05-4.99604759E-05 + 1 20 5.33568275E-03-1.33592255E-02 1.72362252E-04-2.66994723E-03-5.88012474E-06 + 1 21-1.30739805E-04-5.57084243E-06 6.16545230E-05 5.81864187E-05 5.29943294E-04 1 22-1.56581962E-04-2.65545242E-04-4.61336138E-04-2.85874101E-03-1.16616518E-04 1 23-3.63227060E-05 2.10226161E-05-2.66533085E-05-2.03044286E-04 1.47615474E-04 - 1 24 4.69165792E-04-1.46813990E-04 7.65522999E-04 1.61223776E-03-8.67504589E-05 + 1 24 4.69165792E-04-1.46813990E-04 7.65522998E-04 1.61223776E-03-8.67504589E-05 1 25-1.13019240E-04-1.20323545E-04-1.53265716E-04 3.34735315E-05 5.09559462E-04 1 26-9.20106756E-05-2.47808312E-04 5.96040546E-05-6.04782004E-05-2.31482946E-06 1 27-1.41463528E-05 2.14801999E-05-4.46726740E-06 @@ -5215,56 +5215,56 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 2 5 5.51101992E-05-3.97151072E-05 2.97784219E-05 5.30735211E-03-3.08205461E-03 2 6-4.15997223E-04-4.29403610E-04 2.58430063E-05 4.69180855E-05 3.07066418E-04 2 7 4.50638848E-05 2.29503879E-05-7.40014855E-03 2.24979125E-03 2.40282680E-03 - 2 8-3.34553973E-04 5.84020479E-07-1.02438484E-04-1.20475264E-04 2.37886249E-06 - 2 9 4.39264769E-05-3.75741119E-05-4.13882985E-04 3.19341431E-04 8.75255622E-04 + 2 8-3.34553973E-04 5.84020477E-07-1.02438484E-04-1.20475264E-04 2.37886249E-06 + 2 9 4.39264769E-05-3.75741120E-05-4.13882985E-04 3.19341431E-04 8.75255622E-04 2 10-2.74435912E-05-2.04476337E-04-1.85003721E-04-3.58225176E-04 1.28373455E-04 2 11 7.15195951E-03 6.11262319E-03 1.20204940E-02-3.33529900E-03 1.48344067E-04 - 2 12 1.24675629E-03 1.38697159E-04 7.92843863E-05-3.84056601E-05-6.66601879E-03 - 2 13-1.84729290E-02 6.28439649E-04-2.29960688E-03 1.11091192E-05 4.28216670E-05 + 2 12 1.24675629E-03 1.38697159E-04 7.92843863E-05-3.84056600E-05-6.66601879E-03 + 2 13-1.84729290E-02 6.28439649E-04-2.29960688E-03 1.11091195E-05 4.28216671E-05 2 14 4.17364453E-05 6.46773445E-06 7.55830612E-06-6.15689376E-04-3.04996728E-04 2 15-4.92783662E-04 7.24430491E-05-1.78307501E-04 4.50559761E-05 1.87977796E-04 2 16 6.65187011E-06 6.61533877E-05-1.47690054E-04-1.29649467E-03 1.98069633E-04 - 2 17 5.43031842E-04 2.86565578E-03 2.30084941E-05-8.13028701E-05-7.28617338E-05 - 2 18 5.37017343E-05 1.59947341E-04 3.99999445E-04-6.35285359E-05-6.71966384E-05 + 2 17 5.43031842E-04 2.86565578E-03 2.30084942E-05-8.13028701E-05-7.28617339E-05 + 2 18 5.37017343E-05 1.59947341E-04 3.99999445E-04-6.35285357E-05-6.71966384E-05 2 19-3.83225637E-05-1.51985533E-04 1.08959748E-04 2.26594001E-04-4.68357972E-05 2 20 7.49492702E-03 2.62865037E-03 3.12193244E-03-3.73392697E-04 4.81728008E-05 2 21 1.94514854E-04 5.10489268E-04 2.53766756E-05-2.76627043E-05 4.26779956E-03 2 22 2.84301889E-03-9.80645259E-04-3.31354429E-03 9.95195910E-01 3.09351227E-02 2 23 8.75920231E-04 3.54822416E-04 1.72972650E-03-2.66041668E-02-3.92297888E-03 - 2 24-7.00256559E-04-4.13861450E-03 4.69250149E-05 4.21748359E-04-1.44316550E-04 + 2 24-7.00256559E-04-4.13861450E-03 4.69250149E-05 4.21748359E-04-1.44316549E-04 2 25-9.45215024E-04 4.96139403E-04 2.65551150E-03 7.20851845E-05 7.61371700E-04 - 2 26-3.01187903E-05-4.15926005E-04 6.49713991E-05 8.39243090E-05-1.41411040E-04 - 2 27-6.16913137E-05 6.93793244E-05-4.82175753E-05 + 2 26-3.01187903E-05-4.15926005E-04 6.49713990E-05 8.39243090E-05-1.41411040E-04 + 2 27-6.16913137E-05 6.93793244E-05-4.82175754E-05 3 1-3.16109452E-06-3.69224133E-05 2.45269806E-05-4.08482181E-05-5.44274513E-06 - 3 2-9.36561090E-05 3.44765461E-05 2.36145400E-04 6.34925518E-05 8.17909411E-06 - 3 3 1.30558178E-04-9.77703077E-05-1.33750963E-05 7.16132742E-05 9.19240079E-05 - 3 4 9.45751880E-04-1.13620163E-04-3.94612847E-05 3.43536023E-06 2.04529332E-05 - 3 5 1.61773153E-05 2.59555671E-06 4.27274519E-06-3.80554259E-04 1.41263961E-04 - 3 6-5.30173381E-05-4.52400658E-05-2.90296037E-06-4.04653558E-05 4.02532012E-05 + 3 2-9.36561089E-05 3.44765461E-05 2.36145400E-04 6.34925518E-05 8.17909411E-06 + 3 3 1.30558178E-04-9.77703077E-05-1.33750963E-05 7.16132742E-05 9.19240082E-05 + 3 4 9.45751880E-04-1.13620163E-04-3.94612846E-05 3.43536023E-06 2.04529332E-05 + 3 5 1.61773153E-05 2.59555671E-06 4.27274519E-06-3.80554258E-04 1.41263960E-04 + 3 6-5.30173380E-05-4.52400658E-05-2.90296037E-06-4.04653558E-05 4.02532012E-05 3 7 1.22546822E-05-2.45438759E-05-4.01858335E-04 1.89266221E-04-2.20903127E-04 3 8 2.58144844E-04-7.37446090E-06-1.79620849E-04 2.75897890E-05-2.52957469E-05 3 9-5.54946915E-05 3.22941351E-03 2.14959003E-03-4.03302014E-04-1.96021322E-03 3 10 1.06239357E-05 1.60109157E-04-7.79623101E-05 1.10423500E-05 4.09476276E-05 3 11 1.53779620E-04 4.10985526E-04 6.99401307E-04-3.40110629E-04 3.70356595E-05 - 3 12 4.02221752E-04-1.72713318E-04-7.43749026E-06-1.76516794E-04 4.32806772E-04 + 3 12 4.02221752E-04-1.72713318E-04-7.43749024E-06-1.76516794E-04 4.32806771E-04 3 13-1.52658510E-03 2.85928993E-04-4.24889099E-04 2.03270051E-03 1.26038845E-04 - 3 14 5.89383705E-06 8.72806245E-06-1.44626169E-05-4.15969212E-04-3.65066474E-05 + 3 14 5.89383705E-06 8.72806246E-06-1.44626169E-05-4.15969213E-04-3.65066474E-05 3 15-1.38970237E-04 7.32037627E-05 9.95164934E-01 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1.62838759E-04 3.47894634E-04-1.46319585E-04 + 8 23-1.67742005E-05-1.92741090E-05 5.13961115E-06-4.83375380E-04-5.12519733E-04 + 8 24 6.07651645E-04-3.40837328E-04 1.62838759E-04 3.47894634E-04-1.46319585E-04 8 25 8.65032022E-04-1.12641126E-04-4.32106488E-04-7.91204320E-05-4.45963733E-04 8 26 2.27670245E-05 5.01469857E-04-1.92431679E-05-1.75626370E-05-1.55367684E-05 - 8 27-4.67885114E-05-3.85497600E-06 6.86722527E-06 + 8 27-4.67885114E-05-3.85497600E-06 6.86722528E-06 9 1 2.00284463E-03 2.24543822E-04-1.44725412E-04-2.29370337E-04 5.30332984E-05 9 2-7.95013912E-03 2.27649595E-03-3.35798561E-03 1.45821043E-03 4.11915204E-02 9 3-1.08348153E-03-1.06896326E-03 1.94394692E-05-1.68568101E-04 1.78277815E-02 @@ -5404,9 +5404,9 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 9 5 5.88079893E-04-7.75193862E-04 3.48216460E-04 1.72750066E-02-8.62509973E-03 9 6 3.15124765E-03-2.37599751E-03 9.94060481E-01 3.63413452E-02-3.19392732E-04 9 7-4.53271613E-04 9.68607205E-05-3.87671366E-02 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15 8-2.46693276E-03-1.42434097E-02 2.60560866E-02 2.01198775E-02 1.58824541E-03 15 9 6.58258369E-03 8.81678019E-03-2.32478357E-03-2.01761778E-03-2.67037740E-03 -15 10 1.04934633E-03-8.26858276E-04-3.69395475E-03 1.91685436E-02-6.54335733E-03 -15 11-2.12076899E-02 1.86167239E-02-9.95831996E-03 8.36652840E-03-4.18008460E-02 +15 10 1.04934633E-03-8.26858271E-04-3.69395475E-03 1.91685436E-02-6.54335733E-03 +15 11-2.12076899E-02 1.86167239E-02-9.95831997E-03 8.36652840E-03-4.18008460E-02 15 12 7.50646435E-02-6.14628605E-02 4.91896723E-03-6.38134508E-03 4.11414208E-02 15 13 2.94677714E-02-1.81235801E-02 1.00466664E-02 5.71543549E-02-1.26630839E-01 15 14 3.40450286E-02-4.41740841E-02 2.18391688E-02-1.07499101E-01 1.52337323E-02 @@ -5577,36 +5577,36 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 15 16-2.41177981E-02-9.96870120E-02 2.10865038E-01-2.30064624E-03-1.01475643E-02 15 17-4.05618967E-02 7.50004940E-02-1.62793242E-01-4.09589004E-02 3.65292188E-02 15 18-2.09185807E-02-1.78555242E-01-3.08595163E-02 1.73170310E-02-1.10336893E-02 -15 19 5.72509696E-02-1.21793059E-01 1.81716428E-02 5.13209531E-02-1.33123876E-02 -15 20-4.16030376E-03-2.40985447E-02-2.50627809E-03-3.57993071E-03-9.89963162E-02 +15 19 5.72509695E-02-1.21793059E-01 1.81716428E-02 5.13209531E-02-1.33123876E-02 +15 20-4.16030376E-03-2.40985447E-02-2.50627808E-03-3.57993072E-03-9.89963162E-02 15 21 2.05558806E-01 7.88513329E-02 9.64539634E-03 3.84776798E-02 1.94302996E-02 15 22-3.30448299E-02-1.08222855E-03-1.53418320E-02-1.31851978E-01 2.83429744E-01 15 23 1.34452088E-02 1.90817851E-02 8.09954071E-02 3.15162736E-01 1.57259714E-02 15 24 1.51454142E-02 5.41265854E-02-4.57999245E-02-3.23592687E-04-1.80966105E-03 -15 25-3.44081179E-03 2.52030880E-03-1.89063818E-03 4.78725351E-05 1.91595100E-04 -15 26-1.19249527E-04-2.48689616E-03 4.04191157E-03-4.13106204E-03 4.19628481E-03 +15 25-3.44081179E-03 2.52030880E-03-1.89063818E-03 4.78725352E-05 1.91595100E-04 +15 26-1.19249526E-04-2.48689616E-03 4.04191157E-03-4.13106204E-03 4.19628481E-03 15 27-1.00239272E-03 3.84203699E-03-1.39721134E-03 16 1-2.09885699E-03 5.24896518E-03-3.26379219E-03 2.05363013E-03-1.28333737E-03 16 2 1.75923347E-02-1.05335326E-03 7.22055490E-03-2.50931912E-03-1.33059069E-02 16 3 2.74527875E-02-1.17128150E-02-1.28254373E-02 2.65870773E-03-4.67387676E-03 16 4-2.38343117E-02 8.55586584E-03-5.95385043E-03-1.68412936E-03 4.33660315E-03 16 5-2.44864288E-03 1.63820361E-04-4.60027901E-04-5.87184186E-03 6.38615586E-03 -16 6 4.08419522E-03-3.45905583E-04-3.05954216E-03 6.65150822E-03-4.12031526E-03 -16 7-2.06728858E-03-4.47892500E-05 2.02674322E-02-8.47420169E-03 6.60261675E-04 +16 6 4.08419522E-03-3.45905584E-04-3.05954216E-03 6.65150822E-03-4.12031526E-03 +16 7-2.06728858E-03-4.47892499E-05 2.02674322E-02-8.47420169E-03 6.60261675E-04 16 8-1.39488974E-03 5.20119709E-03-1.22072695E-02-5.07178886E-03-2.97259112E-03 16 9-1.21245278E-02 9.20558310E-03 1.54925699E-02-4.09545001E-03-1.60762484E-02 16 10-1.09650629E-02 2.28528573E-02-1.12057754E-02 1.42501762E-02-6.47686152E-03 16 11-1.10573852E-02-1.56255389E-02-2.46712534E-02 6.47379088E-03-5.27715271E-02 16 12 1.06640639E-01-6.81505216E-02 1.71446284E-03-1.19806841E-02 3.35323673E-02 16 13 5.87934639E-02-1.27745003E-02 6.95898101E-03 2.45577235E-02-5.40589613E-02 -16 14 1.09504396E-02-1.77363963E-02 8.12384767E-03-5.32529241E-02 4.00171334E-03 -16 15-6.31583619E-03 3.38436313E-03 1.57345547E-01-3.47694955E-01 4.79726884E-02 +16 14 1.09504396E-02-1.77363963E-02 8.12384768E-03-5.32529241E-02 4.00171334E-03 +16 15-6.31583620E-03 3.38436313E-03 1.57345547E-01-3.47694955E-01 4.79726884E-02 16 16 3.24002063E-02 1.33792323E-01-3.43294406E-01 1.96374253E-02 1.13311410E-02 16 17 4.81341270E-02-1.12943479E-02 2.39838487E-02 2.45714303E-03-7.46436016E-04 -16 18 7.75195426E-04 2.99453051E-02 1.88678150E-03 2.16629364E-03-7.86032732E-04 +16 18 7.75195426E-04 2.99453052E-02 1.88678150E-03 2.16629364E-03-7.86032732E-04 16 19 7.93167518E-03-1.68770636E-02-2.03227168E-02 2.45173767E-02-1.20338229E-02 16 20-1.68779394E-02 1.98217169E-03-1.01431490E-02 2.56489577E-03 5.38957112E-02 -16 21-1.13917354E-01 7.93600026E-04-5.28004169E-02-2.12375210E-01-2.86675849E-02 +16 21-1.13917354E-01 7.93600036E-04-5.28004169E-02-2.12375210E-01-2.86675849E-02 16 22 7.88506824E-03 1.27017997E-02 5.20734543E-02-1.30966627E-01 2.80382235E-01 16 23 4.15700702E-02 8.73240364E-03 4.71989292E-02 3.51961810E-01 3.07503781E-02 16 24 7.86970859E-03 3.33162833E-02 6.38868085E-03-8.49278986E-04 1.36802052E-04 @@ -5614,104 +5614,104 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 16 26 4.27941201E-04-1.17532409E-03-1.36649402E-03 5.87603700E-04-3.11699781E-03 16 27 3.46288532E-03-1.52713276E-03 6.50777668E-04 17 1-7.13989138E-03 1.12323758E-02-5.06867094E-03-1.91883717E-03-8.93473119E-05 -17 2-8.51707844E-03-1.83111694E-02-2.66859455E-02 5.34210685E-03-2.31171921E-03 -17 3 7.36755656E-03-1.05026727E-03-1.83003534E-03 5.38508334E-04-3.39444463E-02 +17 2-8.51707843E-03-1.83111694E-02-2.66859455E-02 5.34210685E-03-2.31171921E-03 +17 3 7.36755657E-03-1.05026727E-03-1.83003534E-03 5.38508334E-04-3.39444463E-02 17 4 1.29287849E-03 2.36611895E-02-7.99099004E-03-1.67261584E-03 2.06405412E-03 -17 5-1.91310003E-03-1.82570454E-03 3.16725469E-04 2.08429639E-02-4.78966632E-03 -17 6-1.74603585E-02 5.20386899E-03-1.08608890E-03 1.81958517E-03-1.75231818E-03 +17 5-1.91310003E-03-1.82570454E-03 3.16725469E-04 2.08429639E-02-4.78966631E-03 +17 6-1.74603584E-02 5.20386899E-03-1.08608890E-03 1.81958517E-03-1.75231818E-03 17 7-5.25385169E-04-8.20893093E-05 1.24772199E-02 3.89763337E-03-7.36658311E-03 -17 8 3.04360004E-03 2.12836524E-04-1.41399142E-03 8.00238020E-05-4.43539744E-05 +17 8 3.04360004E-03 2.12836524E-04-1.41399142E-03 8.00238022E-05-4.43539745E-05 17 9-1.25056620E-03 4.28131488E-03 1.71152009E-03-2.87965995E-03-2.66749211E-03 17 10-1.05997675E-02 2.29413413E-02 7.15005002E-03-1.18424718E-02 5.20874663E-03 -17 11-1.44181580E-02 1.42013938E-02-2.04489700E-02 1.06305239E-02-8.38438580E-03 -17 12 1.75273013E-02-1.03240672E-02-1.83860265E-03-8.75176256E-04 4.40255833E-02 +17 11-1.44181580E-02 1.42013938E-02-2.04489700E-02 1.06305239E-02-8.38438581E-03 +17 12 1.75273013E-02-1.03240672E-02-1.83860265E-03-8.75176257E-04 4.40255834E-02 17 13 4.10704382E-02 2.03244282E-02-1.50286056E-03-1.58999634E-01 3.47068939E-01 17 14-6.25751098E-02 1.16563839E-01-5.19193395E-02 3.72976034E-01-2.26537830E-02 17 15 5.35098844E-02-2.27546159E-02 1.69807406E-02-3.84405538E-02 5.35940273E-03 -17 16 3.71001098E-03 1.40903286E-02-3.33660614E-02 2.73621773E-03 2.45188712E-04 -17 17 3.16161418E-03 1.37332336E-01-2.99015449E-01-3.47236511E-02 5.76034542E-02 +17 16 3.71001099E-03 1.40903286E-02-3.33660614E-02 2.73621773E-03 2.45188713E-04 +17 17 3.16161419E-03 1.37332336E-01-2.99015449E-01-3.47236511E-02 5.76034542E-02 17 18-2.75907078E-02-3.52961910E-01-3.65130152E-02 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8.64197003E-03-1.23103720E-03 20 19-2.17670727E-02 4.66337258E-02 1.94329959E-02 6.66686885E-02-1.88946533E-02 20 20 3.85630342E-02 1.04365175E-02 1.48675390E-02-4.17599212E-03-5.84317054E-02 20 21 1.28808703E-01-6.43172769E-02-2.77483701E-02-1.07007039E-01 7.60884704E-02 @@ -5722,63 +5722,63 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 20 26-1.75419661E-02-3.14230944E-03 5.52678378E-02 9.14132283E-03 4.99449243E-02 20 27 3.20927842E-03 5.51464682E-02 9.06098434E-03 21 1 6.33713212E-02-1.28320576E-01-5.60613589E-02-4.51178182E-02 6.42459227E-03 -21 2-9.62384622E-02-9.66981798E-03-1.38265594E-03-5.88655980E-04-7.51117912E-02 +21 2-9.62384622E-02-9.66981799E-03-1.38265594E-03-5.88655981E-04-7.51117912E-02 21 3 1.51765176E-01-2.09301231E-02-3.71999352E-02 8.87779940E-03 1.16811223E-01 -21 4 4.22146355E-03 2.80313183E-03-8.52113572E-04 9.04852853E-02-1.82381906E-01 +21 4 4.22146354E-03 2.80313183E-03-8.52113573E-04 9.04852853E-02-1.82381906E-01 21 5 1.40726115E-02 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3.41637649E-03-1.07408191E-03 8.76059872E-04-7.40957667E-03 1.98346861E-02 22 23-1.03716337E-01-1.30281568E-02 4.42331203E-02 1.26302539E-02-5.86947935E-02 22 24-6.90622290E-03 2.14847387E-02-1.26315280E-01-4.20267522E-02-4.81014386E-02 -22 25-1.81902060E-02 1.47297553E-03 4.29958751E-03-5.77318571E-03-1.00464213E-03 +22 25-1.81902060E-02 1.47297552E-03 4.29958751E-03-5.77318570E-03-1.00464213E-03 22 26 8.33546166E-02 2.16498683E-02-2.39852339E-02-7.82219865E-03-3.01611614E-02 22 27-1.05104645E-02-2.52250874E-02-7.26855261E-03 23 1 5.22671955E-02-1.05097122E-01 9.54942354E-02 7.21459428E-02-1.01734017E-02 23 2-9.69311671E-02 1.98195093E-02 2.78749382E-02-5.43447315E-03 7.28639343E-02 23 3-1.47711662E-01-3.89563030E-02-3.56831509E-02 9.87803230E-04-1.21983254E-01 -23 4-1.60885096E-02-1.82550771E-02 9.77004345E-05-8.37561323E-02 1.72146639E-01 +23 4-1.60885096E-02-1.82550771E-02 9.77004348E-05-8.37561323E-02 1.72146639E-01 23 5 4.38648399E-02 5.50004191E-02-1.20515719E-02 1.43584516E-01 2.92972527E-02 23 6 1.53335031E-02-1.72031059E-03-7.44453765E-03 1.68378131E-02 1.38709221E-01 23 7-5.89847398E-02 3.95856551E-02 2.15090504E-02 2.49356769E-02-5.30982852E-03 @@ -5787,16 +5787,16 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 23 10 2.65580910E-02-5.36659630E-02-1.43790448E-01 2.97701059E-02-3.68094326E-02 23 11-5.86987103E-02-1.15765152E-02-1.94673696E-02 1.26780451E-03-5.38837011E-02 23 12 1.18992869E-01-1.37555741E-01-7.79284470E-02-2.15081307E-02 9.88739416E-02 -23 13-9.61121097E-03-3.66212135E-02 6.86139352E-03-1.60530308E-03 2.54497472E-03 -23 14-2.20006611E-02-8.08068937E-03-1.56224468E-03 2.33601751E-02-1.12689949E-02 -23 15 2.01409833E-03-2.88752490E-03-1.81588236E-02 3.96589258E-02-2.78570347E-02 -23 16 2.20928064E-03 2.57387789E-02 5.71973081E-02-1.07955979E-02 4.70615012E-04 +23 13-9.61121097E-03-3.66212135E-02 6.86139352E-03-1.60530308E-03 2.54497473E-03 +23 14-2.20006611E-02-8.08068937E-03-1.56224468E-03 2.33601752E-02-1.12689949E-02 +23 15 2.01409833E-03-2.88752490E-03-1.81588236E-02 3.96589258E-02-2.78570348E-02 +23 16 2.20928064E-03 2.57387789E-02 5.71973081E-02-1.07955979E-02 4.70615013E-04 23 17 9.93919666E-03 1.03606248E-02-2.11339072E-02 9.13595040E-02 7.18117815E-02 23 18-7.11883498E-03-4.91204931E-02 3.50816578E-02 3.41673444E-02-5.75269301E-03 -23 19-2.03213563E-02 4.75461069E-02-7.10808777E-02-1.72795589E-03-1.40991206E-02 +23 19-2.03213563E-02 4.75461069E-02-7.10808777E-02-1.72795590E-03-1.40991206E-02 23 20 2.31777683E-02-4.32532685E-02 1.00665197E-02-1.14844002E-02 4.90095915E-02 23 21-1.14428476E-01-1.00629997E-01 1.78969393E-02 1.12687648E-01-8.58860300E-02 -23 22-1.43800637E-02 5.42413202E-04 1.66690323E-02-6.92446966E-04-8.60417946E-05 +23 22-1.43800637E-02 5.42413202E-04 1.66690323E-02-6.92446966E-04-8.60417957E-05 23 23 2.52178669E-01-5.84631042E-02-8.75160858E-02 1.00885657E-02 1.24043437E-01 23 24-2.75640190E-02-3.97832980E-02-5.94862059E-02-2.25072165E-02-4.78641593E-02 23 25-1.10204785E-02-6.40703376E-02-2.39836365E-02 8.51543605E-02 2.69787366E-02 @@ -5810,9 +5810,9 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 24 6-2.72700931E-02 1.06803304E-02 4.95044994E-02-1.00952710E-01-6.91350863E-02 24 7 2.51006305E-02-1.94323253E-02-7.92443702E-02-2.73684517E-02 1.56697653E-03 24 8-4.83862815E-03-1.41872299E-02 2.79892659E-02-2.44774413E-02 7.04545456E-03 -24 9-1.74726914E-04 2.93735608E-02-7.77413870E-03-6.95738170E-04-3.67076467E-04 +24 9-1.74726915E-04 2.93735608E-02-7.77413870E-03-6.95738170E-04-3.67076467E-04 24 10 6.40784191E-02-1.33521933E-01 4.77567210E-02-1.58482046E-01 5.35352614E-02 -24 11-1.00375206E-01 2.88838104E-02 6.71617986E-03 2.84742941E-04 3.00287088E-02 +24 11-1.00375206E-01 2.88838104E-02 6.71617986E-03 2.84742940E-04 3.00287088E-02 24 12-6.21810821E-02-9.26023452E-02 2.04292285E-01-9.25406819E-02-8.02601791E-02 24 13-4.24780509E-02 3.76326354E-02-2.18825079E-02 2.97671582E-02-6.63309542E-02 24 14-1.78618838E-02 2.22695057E-02-1.27572017E-02-1.01908795E-01-4.42283911E-03 @@ -5821,7 +5821,7 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 24 17 4.26796128E-03 1.00678603E-02-2.42364244E-02 1.96382268E-01 1.32393043E-01 24 18-7.27133017E-03-2.15935672E-02 9.64443148E-02 6.20012891E-02-2.74793736E-03 24 19-5.83579293E-02 1.37366555E-01-9.62513124E-02 2.32232142E-02-3.13173784E-02 -24 20 1.31576874E-01 8.29243485E-03 1.51421796E-02-5.30996007E-03 1.86745797E-02 +24 20 1.31576874E-01 8.29243484E-03 1.51421796E-02-5.30996007E-03 1.86745797E-02 24 21-4.41715693E-02-2.51250395E-02 2.79547551E-02 3.07983708E-02-3.22195560E-02 24 22-6.46035343E-03 1.15582242E-02 5.03591043E-03-7.96027861E-03 2.00178839E-02 24 23 7.48331223E-02 5.39694608E-02-5.68515204E-02 1.82889796E-02 3.02250709E-02 @@ -5829,16 +5829,16 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 24 25 2.16072425E-02 1.07001144E-01 4.21008842E-02 2.39488113E-02 9.10012200E-03 24 26-4.74288632E-02-1.83738783E-02 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2.20007894E-02-4.72021874E-02-7.62011121E-02 1.50337694E-01-5.24568020E-02 +25 8 1.74814134E-02 3.33190025E-02-6.39464902E-02 7.87739135E-02 9.42837120E-04 +25 9 2.05026632E-03-7.46881752E-02 1.86355342E-02-1.18360746E-03-5.37518354E-04 +25 10 2.20007894E-02-4.72021874E-02-7.62011122E-02 1.50337694E-01-5.24568020E-02 25 11-3.91501747E-02 5.86206742E-03 2.80537268E-02-4.82378773E-03-3.95830001E-02 25 12 8.05665907E-02 1.91390842E-01 2.53495411E-02 5.07806414E-02 9.27314462E-02 25 13 2.69150114E-02-4.14498730E-03 1.49463121E-02-6.21359045E-03 1.63485399E-02 @@ -5846,7 +5846,7 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 25 15-1.56754432E-02 4.82929672E-04 2.48018737E-02-5.58707021E-02 1.61705478E-02 25 16-8.54280996E-03-3.82425268E-02-7.79350686E-02 7.52932723E-03-4.53692580E-03 25 17-1.70326712E-02 1.08396609E-02-2.11081335E-02 1.87252287E-01 1.15528164E-01 -25 18 4.04915799E-03-4.83380313E-02 8.34337713E-02 5.50986391E-02 1.56152486E-03 +25 18 4.04915800E-03-4.83380313E-02 8.34337713E-02 5.50986391E-02 1.56152486E-03 25 19-1.30451125E-02 3.59676011E-02-1.72640261E-01-7.28472418E-02-5.09525260E-03 25 20 2.15653735E-02-5.51326242E-02-1.85482206E-02-1.87555209E-03-5.41445775E-02 25 21 1.29093259E-01 4.72852640E-02-1.98744865E-02-8.90258557E-02 9.98900346E-02 @@ -5859,21 +5859,21 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 26 1 5.56761541E-02-1.15163940E-01 4.45226072E-02-4.00839399E-02 2.28004801E-02 26 2-1.51464491E-01 1.82177823E-02-3.48113425E-02 1.59471750E-02-2.44844618E-02 26 3 5.20166231E-02-1.87546622E-01-1.73702080E-02-1.45258223E-02 9.26747096E-02 -26 4-3.27383714E-02-1.28547372E-03-8.19981958E-04-5.88755764E-02 1.21762022E-01 +26 4-3.27383714E-02-1.28547372E-03-8.19981957E-04-5.88755764E-02 1.21762022E-01 26 5 1.96106969E-01 7.03250110E-02 8.31831517E-03 1.46793913E-01 6.47302781E-02 26 6 7.08441551E-03 7.99911564E-03 3.70449373E-02-7.57821818E-02 1.21414180E-01 26 7-2.48443872E-02 2.96017073E-02-9.10215299E-02 5.21811847E-02-1.04635097E-02 26 8 1.24592917E-02 1.55304180E-02-2.74142559E-02 7.26143426E-02 1.64075003E-02 26 9 1.89728863E-02-4.67645862E-02 1.69325480E-02 5.16407458E-03 1.15221482E-02 26 10-2.14387237E-02 4.86511600E-02-1.11191896E-01-1.44071917E-01 3.83201535E-02 -26 11 5.90746533E-02 6.47460293E-03 1.13018538E-02 3.25433511E-05-1.97835755E-02 +26 11 5.90746533E-02 6.47460293E-03 1.13018538E-02 3.25433513E-05-1.97835755E-02 26 12 4.92794647E-02 3.33719894E-02 1.08386441E-01-7.04312599E-03 2.16389098E-02 26 13-5.67878232E-02 3.57408227E-02-9.92074067E-03 1.73058051E-02-4.03388940E-02 26 14 6.52204668E-02 8.36965550E-02-1.17618565E-02-5.53921024E-02 2.68729251E-02 26 15 3.71238930E-02-5.47560575E-03 2.52060144E-02-5.61434160E-02-1.27195855E-02 26 16 3.88562722E-03-5.45094849E-02-8.88428997E-02-4.18644064E-03 2.84434621E-03 26 17-2.33147076E-02-1.95367023E-03 1.44556221E-03-1.89096336E-01-9.70177771E-02 -26 18-1.75475717E-03 1.12482939E-02-9.31183754E-02-5.45140900E-02 2.22447886E-03 +26 18-1.75475718E-03 1.12482939E-02-9.31183754E-02-5.45140900E-02 2.22447885E-03 26 19-2.39977615E-02 5.29670172E-02 2.06615066E-01 1.39279961E-01 1.00832526E-03 26 20 8.91593509E-02 6.89697510E-02 7.44553398E-02-8.45055853E-03-4.06033008E-02 26 21 9.71567772E-02-1.11996047E-02 2.44909283E-02-2.92341479E-02 8.58687095E-02 @@ -5892,8 +5892,8 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 27 7 1.92563950E-01-7.11118023E-02-2.61883247E-02 2.99166452E-03 6.11132523E-02 27 8-1.88595271E-02 1.10433452E-02-1.94699617E-02 6.88113458E-02-5.10587515E-02 27 9 6.17015925E-02-3.44736845E-02 1.74748525E-02-1.43052953E-02 2.46801592E-02 -27 10-3.70607112E-04 1.20626530E-03-1.45262867E-01 1.09992131E-01-5.01209278E-02 -27 11-1.96584250E-05-2.81627222E-02-1.79769182E-02 5.24164215E-03-1.93862771E-02 +27 10-3.70607111E-04 1.20626530E-03-1.45262867E-01 1.09992131E-01-5.01209278E-02 +27 11-1.96584323E-05-2.81627222E-02-1.79769182E-02 5.24164215E-03-1.93862771E-02 27 12 4.25783882E-02-1.94809381E-02-1.88112234E-01 6.73401018E-02 9.69257994E-02 27 13-1.82977342E-02-7.21315959E-02 2.38613371E-02-4.62649354E-02 9.87963438E-02 27 14 5.57496159E-02-1.05413988E-01 5.44002920E-02 2.00256179E-01 2.44885579E-02 @@ -5902,73 +5902,73 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 27 17-2.00319998E-02-1.46620182E-02 3.63326229E-02-3.44109747E-02 9.00429220E-02 27 18-2.07983522E-02 3.20481918E-02-2.96008923E-02 5.65641396E-02-1.38437279E-02 27 19 4.31968083E-02-1.10057260E-01-5.93591344E-02 3.42833213E-02-8.87496893E-03 -27 20-1.13782417E-01-5.58420291E-02 9.94274185E-03-6.84766939E-03-3.55368987E-02 +27 20-1.13782417E-01-5.58420291E-02 9.94274186E-03-6.84766939E-03-3.55368987E-02 27 21 8.69539168E-02-4.56139686E-02-9.46688500E-02 4.19323839E-02 7.48666342E-02 27 22-2.35893645E-02-4.88606877E-02 1.49024909E-02 2.23422267E-02-5.10903300E-02 -27 23 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1.20724194E-02 40 1 1.46576349E-03-6.94276007E-03 2.81764964E-02-1.75987235E-01 4.21854840E-02 @@ -6241,27 +6241,27 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 40 5-2.60050259E-02 1.72092317E-01-8.43203950E-02 1.87359752E-02-1.79193470E-02 40 6 5.31010918E-02-3.43206361E-02-5.51477841E-03 1.51667579E-02 2.74279520E-02 40 7-1.80888631E-01 4.12530026E-02 8.80337828E-03 1.54596073E-02-5.85085194E-02 -40 8 5.87605235E-03 5.87876576E-04 4.43888211E-04-1.00522840E-02-1.41956896E-01 -40 9 4.45734685E-02-1.16610655E-02-5.00303992E-03-7.48649190E-02 2.78545432E-02 +40 8 5.87605235E-03 5.87876577E-04 4.43888210E-04-1.00522840E-02-1.41956896E-01 +40 9 4.45734685E-02-1.16610655E-02-5.00303993E-03-7.48649190E-02 2.78545432E-02 40 10 2.59338314E-03-3.08460725E-03-4.73055427E-02 1.30981925E-01-6.34407606E-02 40 11-3.77578538E-02 1.92364391E-02 6.70416697E-02-3.27571768E-02-1.50577876E-03 40 12 3.58588377E-03-1.67778970E-03-1.83919912E-01 4.16796264E-02 2.16223742E-03 40 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4.44570247E-02 6.34204765E-02 45 2-1.39758134E-02-5.91747635E-02 1.25732057E-02 4.51772945E-02 7.01013904E-03 45 3-1.96144445E-02 4.02920535E-02 1.40555978E-02-6.85709024E-02-2.55737574E-02 -45 4 7.78579719E-03 1.12818359E-02-4.91422821E-02-1.24040528E-03 2.34062026E-03 -45 5-5.96975611E-03 3.17522097E-02 9.97964845E-02 2.78531035E-02-5.75246073E-03 -45 6 1.24742508E-02 7.13708043E-02 4.04707012E-04 7.88356410E-04-2.72863060E-02 -45 7 1.47400302E-02 3.12900285E-02 4.71251570E-03-1.31707666E-02 1.42398428E-02 +45 4 7.78579720E-03 1.12818359E-02-4.91422821E-02-1.24040528E-03 2.34062026E-03 +45 5-5.96975610E-03 3.17522097E-02 9.97964845E-02 2.78531035E-02-5.75246072E-03 +45 6 1.24742508E-02 7.13708043E-02 4.04707013E-04 7.88356409E-04-2.72863060E-02 +45 7 1.47400302E-02 3.12900285E-02 4.71251569E-03-1.31707666E-02 1.42398428E-02 45 8 2.19082578E-02-2.14736053E-02 3.41887153E-02 1.21738432E-01 1.68481912E-02 45 9 9.48921877E-02 1.99335382E-01 8.57933371E-02 1.41921310E-02 8.47260659E-02 45 10 1.46741891E-02-2.96771377E-02 4.94237550E-02 6.06980301E-02-3.44681384E-02 -45 11-1.54457908E-01 1.33055169E-02 5.78967405E-02-2.80651070E-02-6.24183018E-03 +45 11-1.54457908E-01 1.33055169E-02 5.78967405E-02-2.80651071E-02-6.24183018E-03 45 12 2.02663994E-03-1.66054712E-02-7.60689619E-02-1.15625646E-01 4.76077241E-02 45 13 1.98069864E-02-4.15535343E-02-5.06655112E-02-5.02280291E-04 3.99089298E-03 45 14 2.70139305E-01 1.62803015E-01 2.70613149E-03-1.46275066E-02 1.81331116E-01 -45 15 1.03065946E-01 3.86110719E-03-7.08892351E-04-2.95642320E-03 4.64365132E-01 +45 15 1.03065946E-01 3.86110719E-03-7.08892352E-04-2.95642320E-03 4.64365132E-01 45 16-5.01245215E-02-9.85770147E-02 2.64106454E-02 2.99660272E-01-3.70269626E-02 45 17-7.26299199E-02-4.47704733E-03 1.99741418E-03 1.25840658E-01-5.93309373E-02 -45 18 5.14611693E-02 9.96767453E-02 1.19636419E-01-5.18267221E-02 4.40502479E-02 +45 18 5.14611693E-02 9.96767454E-02 1.19636419E-01-5.18267221E-02 4.40502479E-02 45 19 5.85547405E-03-1.69559971E-02-1.24014227E-02-2.77364895E-02 3.07515274E-03 -45 20-9.26956560E-03 1.07066674E-01 3.64984455E-02 1.21902813E-02-1.83031565E-02 +45 20-9.26956560E-03 1.07066674E-01 3.64984456E-02 1.21902813E-02-1.83031565E-02 45 21 4.75177847E-02-2.37038970E-02-1.68742245E-02-5.67058288E-02 5.71376279E-02 45 22 1.44488502E-01-2.22172483E-02-9.73397308E-02 1.73741682E-02-2.40360171E-02 45 23 7.18231658E-02-1.64489973E-02-1.35099721E-01-1.83797395E-01 8.94530125E-02 -45 24-1.70454942E-02-1.40933519E-01-2.65058445E-04-3.38081963E-02-1.40097170E-02 -45 25 1.83402746E-02 1.58675535E-03-7.39241618E-04 1.28852096E-02 1.09571078E-02 -45 26-7.94017152E-03-1.16268760E-02-3.39054127E-02-6.34192884E-02 1.38100504E-02 -45 27-3.14952360E-02-3.86376872E-02-5.34125552E-02 +45 24-1.70454942E-02-1.40933519E-01-2.65058446E-04-3.38081963E-02-1.40097170E-02 +45 25 1.83402746E-02 1.58675535E-03-7.39241614E-04 1.28852096E-02 1.09571078E-02 +45 26-7.94017152E-03-1.16268760E-02-3.39054126E-02-6.34192883E-02 1.38100504E-02 +45 27-3.14952360E-02-3.86376872E-02-5.34125551E-02 46 1-8.05405751E-04 1.76533311E-03-3.48928010E-02 7.77390117E-02 2.33373174E-01 46 2 9.05351937E-03-2.38221340E-02 5.47519846E-02 1.51011286E-01-1.94888693E-03 46 3 2.98278130E-03 2.90032098E-02-9.18957882E-02-2.39112635E-01 1.44135097E-02 -46 4 2.26219492E-02-6.50043675E-02-1.67589401E-01-1.04397625E-05 1.83222139E-04 +46 4 2.26219492E-02-6.50043675E-02-1.67589401E-01-1.04397626E-05 1.83222139E-04 46 5 5.10433035E-03-1.70777692E-02-4.01979783E-02-4.58191663E-03 5.29189813E-03 -46 6-9.56687291E-03-2.40659756E-02 3.91055781E-04-1.71519749E-03 4.64336697E-02 -46 7-9.05349879E-02-2.77609866E-01-1.11256708E-05 3.29278032E-02-6.58999012E-02 -46 8-1.96882410E-01 8.46499527E-05-5.90711251E-04 7.21569827E-04-1.17266803E-03 -46 9 1.91983007E-03-3.05881101E-04 2.63682597E-03 5.90888171E-03-4.95222737E-04 +46 6-9.56687291E-03-2.40659756E-02 3.91055781E-04-1.71519749E-03 4.64336696E-02 +46 7-9.05349879E-02-2.77609866E-01-1.11256724E-05 3.29278031E-02-6.58999012E-02 +46 8-1.96882410E-01 8.46499523E-05-5.90711250E-04 7.21569830E-04-1.17266803E-03 +46 9 1.91983007E-03-3.05881097E-04 2.63682597E-03 5.90888171E-03-4.95222735E-04 46 10-7.23864821E-04 2.51173704E-03-4.62923670E-02 8.09517558E-02 3.07539325E-01 46 11 4.26104550E-03-4.10241527E-02 5.56772106E-02 2.26707188E-01 1.04046037E-03 46 12-2.52100344E-03-2.07149625E-03 2.40223650E-02 3.63046854E-02-2.62902091E-03 46 13-3.29658563E-03 5.07976238E-03 2.19988471E-02 2.86132326E-04-9.85947896E-04 46 14 8.97017065E-03-9.43697013E-02-2.05187817E-01-2.02131708E-03 8.62902706E-03 -46 15-6.77546588E-02-1.50594168E-01 8.29949940E-04-2.43445847E-03 3.16925158E-03 -46 16 3.12295571E-02-1.70433624E-02-7.94810007E-04 3.05401906E-03 2.13830296E-02 -46 17-1.16409780E-02 1.01819643E-03-1.67971650E-03-9.42137750E-03 1.96273581E-03 +46 15-6.77546588E-02-1.50594168E-01 8.29949940E-04-2.43445847E-03 3.16925159E-03 +46 16 3.12295571E-02-1.70433624E-02-7.94810006E-04 3.05401907E-03 2.13830296E-02 +46 17-1.16409780E-02 1.01819643E-03-1.67971650E-03-9.42137749E-03 1.96273581E-03 46 18-1.36522196E-02-1.17233297E-02-9.60833691E-03 2.99607694E-03-9.46309113E-03 46 19-1.12182008E-03 3.24146466E-03 3.17690109E-03 3.46030397E-03-1.07540994E-02 46 20 1.21435006E-03-6.09716373E-03-1.39322938E-02-1.66902543E-02 1.60492058E-03 46 21-4.69916319E-03-6.99644222E-03 1.39135317E-02 6.08781812E-03-4.24227786E-03 -46 22 7.97181418E-05-1.04976224E-03-1.39996020E-03-2.49264480E-03 5.89188379E-03 -46 23-8.36848403E-03-3.22767939E-02-1.90966773E-02 8.18660279E-03-5.66275435E-03 +46 22 7.97181449E-05-1.04976224E-03-1.39996020E-03-2.49264480E-03 5.89188379E-03 +46 23-8.36848403E-03-3.22767939E-02-1.90966774E-02 8.18660278E-03-5.66275435E-03 46 24-2.39249264E-02-1.60162528E-02 5.10397623E-04 4.80129268E-03-1.57601412E-03 46 25-3.73365327E-03-2.85365935E-03-3.78538174E-03-1.40679330E-03-1.97554578E-03 46 26 3.07287190E-03 3.90978064E-03 1.18073719E-03 7.13585071E-03 2.32644387E-04 @@ -6426,14 +6426,14 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 47 1-5.33158295E-04 1.99978284E-03-3.05503569E-02 5.93648679E-02 1.85945573E-01 47 2 9.79768467E-03-2.27061006E-02 4.62413434E-02 1.36512896E-01 1.16796806E-03 47 3 5.29111862E-04 3.59176456E-02-6.36068107E-02-2.07869793E-01-2.21422135E-02 -47 4 2.05133789E-02-3.32956895E-02-1.61761659E-01-6.86043820E-05 1.42537410E-03 -47 5-4.37263824E-02 9.58684269E-02 2.82845660E-01-6.46745034E-03-2.76110603E-02 +47 4 2.05133789E-02-3.32956895E-02-1.61761659E-01-6.86043819E-05 1.42537410E-03 +47 5-4.37263824E-02 9.58684269E-02 2.82845659E-01-6.46745034E-03-2.76110603E-02 47 6 6.81875668E-02 2.04343492E-01-1.08608486E-03 2.99622862E-03-1.79974329E-02 47 7 2.43774317E-02 8.03567063E-02 1.28352916E-02-1.38373911E-02 1.49109868E-02 47 8 5.94377689E-02 6.99827495E-03-9.28469022E-03-4.80777314E-02-1.13005804E-02 -47 9-3.64497798E-02-5.87596116E-02-4.77657402E-02-8.60697281E-03-2.67929085E-02 +47 9-3.64497798E-02-5.87596116E-02-4.77657402E-02-8.60697282E-03-2.67929085E-02 47 10-1.06178026E-03 4.76422635E-03 1.62780603E-02-3.60638385E-02-1.18075313E-01 -47 11-3.40299517E-03 6.01073482E-03-4.62285018E-02-9.32021138E-02-3.54193025E-03 +47 11-3.40299516E-03 6.01073482E-03-4.62285018E-02-9.32021138E-02-3.54193025E-03 47 12 1.37264110E-02 1.49830252E-02-9.60913811E-02-2.79654886E-01 4.35290511E-03 47 13 5.47150937E-02-5.19482508E-02-1.70324745E-01-1.80133224E-04 1.19475812E-04 47 14-2.19050678E-02 1.57401027E-02 5.03823743E-02 4.67806013E-03-1.64644812E-02 @@ -6444,7 +6444,7 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS 47 19 8.64721246E-04-1.32264001E-04 3.73983765E-03-6.36748375E-03-1.02805385E-02 47 20-1.86341209E-02-5.09965946E-03-1.66389396E-03 3.05475187E-03-1.01573424E-02 47 21 3.01937419E-02 7.27900558E-02-1.08414914E-02-6.12351769E-02 3.83163133E-02 -47 22-2.70351579E-02 1.02995031E-02 3.92225768E-02 1.71349383E-02-4.52963113E-02 +47 22-2.70351580E-02 1.02995031E-02 3.92225768E-02 1.71349383E-02-4.52963113E-02 47 23 2.97664741E-02 9.87638369E-02 2.27742131E-01-1.72861751E-02 1.82159004E-02 47 24 7.81850455E-02 1.87364483E-01-4.52179631E-03-3.92320734E-03 9.52433605E-04 47 25-1.12070033E-03-5.93767914E-04-1.07005026E-02 7.99594155E-04-2.47471900E-04 @@ -6453,84 +6453,84 @@ E(R-B3LYP)= -648.1456154327, E(NUC)= 774.2738282723, 12 ITERS $END $GRAD E= -648.1456154327 GMAX= 0.0043965 GRMS= 0.0012363 -CARBON 6. -2.1896216411E-03 -1.6786390984E-03 6.4251807079E-04 -CARBON 6. -1.3678755349E-03 -9.9373336474E-04 -7.8257693219E-04 -CARBON 6. 9.2179891142E-04 1.1696592765E-04 -2.2012431166E-04 -CARBON 6. -8.9489432101E-05 8.0325854474E-04 4.6403716919E-04 -CARBON 6. 4.7629771759E-04 -7.9770403915E-04 -4.3965271441E-03 -CARBON 6. 1.7855322583E-03 1.5565737321E-03 -5.0257501933E-04 -CARBON 6. 4.0444877502E-03 4.2770402978E-04 -3.2078432334E-04 -OXYGEN 8. 1.2831527866E-04 1.0067947057E-04 4.7849104756E-04 -OXYGEN 8. 1.5206010787E-04 1.0342218865E-04 -2.9658227172E-04 -OXYGEN 8. -1.2117806773E-03 -9.9652828658E-04 -7.7119703171E-04 -CARBON 6. 5.1010158684E-04 -1.7143393020E-04 -7.9553239990E-04 -CARBON 6. -2.5310051788E-04 1.7139209786E-03 6.3351640659E-04 -OXYGEN 8. -2.6904179580E-03 -2.1426314442E-03 2.9603976055E-03 -HYDROGEN 1. -3.3733519960E-04 2.4957520434E-04 -2.2271212318E-04 -HYDROGEN 1. 8.2591874834E-04 9.6274915725E-04 -3.4194775227E-06 -HYDROGEN 1. 6.7724567229E-04 2.2511759189E-04 -2.8605864910E-04 -HYDROGEN 1. -7.7241169065E-05 -1.3419616177E-04 1.5619816065E-05 -HYDROGEN 1. 3.2483691080E-05 -7.0507933901E-05 1.0909259527E-04 -HYDROGEN 1. -7.6889891616E-04 -6.4270130719E-04 1.8222106861E-03 -HYDROGEN 1. 6.3969689313E-05 -2.2061876962E-04 -8.2104073729E-06 -HYDROGEN 1. -6.3245036085E-04 1.5887275111E-03 1.4804166908E-03 +CARBON 6. -2.1896216389E-03 -1.6786390979E-03 6.4251807169E-04 +CARBON 6. -1.3678755361E-03 -9.9373336548E-04 -7.8257693288E-04 +CARBON 6. 9.2179891638E-04 1.1696592791E-04 -2.2012431181E-04 +CARBON 6. -8.9489436503E-05 8.0325854185E-04 4.6403716896E-04 +CARBON 6. 4.7629772214E-04 -7.9770403866E-04 -4.3965271433E-03 +CARBON 6. 1.7855322553E-03 1.5565737337E-03 -5.0257502130E-04 +CARBON 6. 4.0444877548E-03 4.2770402863E-04 -3.2078432505E-04 +OXYGEN 8. 1.2831528526E-04 1.0067946411E-04 4.7849105031E-04 +OXYGEN 8. 1.5206010293E-04 1.0342218693E-04 -2.9658226838E-04 +OXYGEN 8. -1.2117806735E-03 -9.9652826846E-04 -7.7119703265E-04 +CARBON 6. 5.1010158206E-04 -1.7143393013E-04 -7.9553239853E-04 +CARBON 6. -2.5310052009E-04 1.7139209777E-03 6.3351640837E-04 +OXYGEN 8. -2.6904179644E-03 -2.1426314486E-03 2.9603976046E-03 +HYDROGEN 1. -3.3733520043E-04 2.4957520418E-04 -2.2271212372E-04 +HYDROGEN 1. 8.2591874784E-04 9.6274915791E-04 -3.4194778073E-06 +HYDROGEN 1. 6.7724567207E-04 2.2511759152E-04 -2.8605864902E-04 +HYDROGEN 1. -7.7241168999E-05 -1.3419616180E-04 1.5619816091E-05 +HYDROGEN 1. 3.2483691068E-05 -7.0507934010E-05 1.0909259527E-04 +HYDROGEN 1. -7.6889891617E-04 -6.4270130723E-04 1.8222106861E-03 +HYDROGEN 1. 6.3969689813E-05 -2.2061876962E-04 -8.2104072453E-06 +HYDROGEN 1. -6.3245036078E-04 1.5887275112E-03 1.4804166907E-03 $END -------------------- DATA FROM NSERCH= 3 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.0971999620 -0.1967454851 0.3294557104 - CARBON 6.0 0.7388499521 2.0475602432 -0.6164927515 - CARBON 6.0 2.8035694035 0.9718558153 0.0519781856 - CARBON 6.0 2.1220377072 2.0986588373 -0.4257485731 - CARBON 6.0 -3.6592421675 1.0225388514 -0.0632885114 - CARBON 6.0 0.7022814966 -0.2724947225 0.1431629059 + CARBON 6.0 0.7388499520 2.0475602432 -0.6164927516 + CARBON 6.0 2.8035694034 0.9718558153 0.0519781856 + CARBON 6.0 2.1220377071 2.0986588373 -0.4257485731 + CARBON 6.0 -3.6592421675 1.0225388516 -0.0632885113 + CARBON 6.0 0.7022814965 -0.2724947225 0.1431629060 CARBON 6.0 0.0370412550 0.8778849193 -0.3251485761 - OXYGEN 8.0 0.6989771768 -2.5504526900 0.9105101923 - OXYGEN 8.0 -1.9068906594 1.4009011965 1.6016016433 - OXYGEN 8.0 -1.2772286694 -1.6650254182 0.2201244091 - CARBON 6.0 0.0778404659 -1.5763064388 0.4613188177 - CARBON 6.0 -2.2586465414 1.1328340717 0.4577042571 - OXYGEN 8.0 -1.3495045579 0.8853139124 -0.5803370220 - HYDROGEN 1.0 -1.5773713547 -2.5669036704 0.4678919044 - HYDROGEN 1.0 2.6051906245 -1.0805158576 0.6973514433 - HYDROGEN 1.0 0.1907168283 2.9052074330 -0.9878790508 - HYDROGEN 1.0 3.8764927063 1.0048892688 0.2064104212 + OXYGEN 8.0 0.6989771770 -2.5504526901 0.9105101923 + OXYGEN 8.0 -1.9068906593 1.4009011967 1.6016016432 + OXYGEN 8.0 -1.2772286693 -1.6650254187 0.2201244090 + CARBON 6.0 0.0778404659 -1.5763064388 0.4613188178 + CARBON 6.0 -2.2586465414 1.1328340719 0.4577042571 + OXYGEN 8.0 -1.3495045580 0.8853139124 -0.5803370220 + HYDROGEN 1.0 -1.5773713543 -2.5669036712 0.4678919035 + HYDROGEN 1.0 2.6051906245 -1.0805158576 0.6973514435 + HYDROGEN 1.0 0.1907168282 2.9052074329 -0.9878790508 + HYDROGEN 1.0 3.8764927062 1.0048892688 0.2064104212 HYDROGEN 1.0 2.6621314451 3.0132724644 -0.6475523509 - HYDROGEN 1.0 -3.8180634253 0.0234654834 -0.4791200645 - HYDROGEN 1.0 -4.3587373113 1.1959277901 0.7562726964 - HYDROGEN 1.0 -3.8345999239 1.7605161893 -0.8522779625 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:45:02 2014 + HYDROGEN 1.0 -3.8180634255 0.0234654836 -0.4791200644 + HYDROGEN 1.0 -4.3587373113 1.1959277904 0.7562726964 + HYDROGEN 1.0 -3.8345999239 1.7605161895 -0.8522779625 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:26:50 2014 C9H8O4 -E(R-B3LYP)= -648.1457910197, E(NUC)= 775.1411349286, 13 ITERS +E(R-B3LYP)= -648.1457910197, E(NUC)= 775.1411349190, 13 ITERS $VEC - 1 1 5.06078553E-06-1.24315118E-04 3.37225271E-04 3.17053874E-04-5.55676903E-05 - 1 2-6.39181112E-03 1.03048844E-03-1.90108544E-03 7.52124135E-04-1.36754458E-05 - 1 3-1.18221054E-04 8.96024687E-05 5.29994257E-05-7.53961673E-06 1.88573231E-03 - 1 4-1.74652579E-03-7.43332746E-04 1.83091419E-05-4.20884424E-05-3.41973845E-04 + 1 1 5.06078553E-06-1.24315118E-04 3.37225271E-04 3.17053874E-04-5.55676904E-05 + 1 2-6.39181113E-03 1.03048844E-03-1.90108544E-03 7.52124136E-04-1.36754458E-05 + 1 3-1.18221054E-04 8.96024686E-05 5.29994257E-05-7.53961674E-06 1.88573231E-03 + 1 4-1.74652579E-03-7.43332745E-04 1.83091420E-05-4.20884424E-05-3.41973845E-04 1 5 2.05262729E-05-5.36043477E-05 2.35283694E-05 3.55628246E-03-1.93864321E-03 - 1 6-5.94224989E-04-9.36810179E-05 4.98240254E-06 5.02257717E-05-8.52573205E-05 + 1 6-5.94224989E-04-9.36810180E-05 4.98240253E-06 5.02257717E-05-8.52573205E-05 1 7 2.32327992E-05-1.57319676E-05-3.00167617E-04-1.11376762E-04 1.03459073E-03 - 1 8-3.83005393E-04 8.28014222E-06 7.26811298E-05-3.28679162E-07-6.40890316E-06 - 1 9 4.15732658E-07-4.34347825E-04-2.85536303E-04 6.56056152E-05 1.07606923E-05 + 1 8-3.83005393E-04 8.28014221E-06 7.26811297E-05-3.28679165E-07-6.40890310E-06 + 1 9 4.15732628E-07-4.34347825E-04-2.85536303E-04 6.56056147E-05 1.07606925E-05 1 10 2.41311971E-05 1.58052494E-04-2.81443319E-04 2.55722408E-04-1.31058739E-04 - 1 11-1.77627333E-03 8.25557519E-03-5.62260928E-03 3.18547071E-03-3.89039579E-05 - 1 12-2.79520606E-04 7.53380493E-05-3.35458677E-05 9.85160331E-06 5.94849292E-03 + 1 11-1.77627333E-03 8.25557519E-03-5.62260928E-03 3.18547072E-03-3.89039579E-05 + 1 12-2.79520606E-04 7.53380493E-05-3.35458677E-05 9.85160345E-06 5.94849292E-03 1 13 1.22167441E-03-5.25139436E-03 1.87478258E-03-8.02295233E-04-7.36047411E-04 - 1 14-2.09766990E-05-1.55706262E-04 4.99310682E-05 3.78235434E-03 1.33357124E-03 - 1 15 1.86747786E-03-3.84709617E-04 5.80825184E-05 3.54679844E-05 2.97479326E-05 - 1 16-6.17905835E-05-9.95392380E-06 9.49514677E-05-9.37312581E-05 2.01291656E-04 - 1 17 1.53123941E-05 9.95149686E-01 3.01651941E-02 1.51922856E-03-1.31064119E-03 - 1 18 7.82523886E-04-2.29695740E-02-5.97434637E-03 1.35983456E-03-1.73182531E-03 - 1 19 3.99918370E-05-3.02242858E-05-1.30657724E-04 4.97041730E-05-4.89643525E-05 - 1 20 5.39385697E-03-1.34225073E-02 2.05117712E-04-2.61796774E-03-6.05920856E-06 - 1 21-1.33525428E-04-6.15623503E-06 6.53353586E-05 5.83206737E-05 5.64524992E-04 - 1 22-1.43944170E-04-2.75225626E-04-4.54623645E-04-3.14735203E-03-1.17947907E-04 - 1 23-3.60362599E-05 1.77288144E-05-2.59927715E-05-2.21063558E-04 1.48762843E-04 + 1 14-2.09766989E-05-1.55706262E-04 4.99310680E-05 3.78235434E-03 1.33357124E-03 + 1 15 1.86747786E-03-3.84709616E-04 5.80825180E-05 3.54679841E-05 2.97479325E-05 + 1 16-6.17905835E-05-9.95392375E-06 9.49514691E-05-9.37312579E-05 2.01291656E-04 + 1 17 1.53123935E-05 9.95149686E-01 3.01651941E-02 1.51922856E-03-1.31064119E-03 + 1 18 7.82523885E-04-2.29695740E-02-5.97434637E-03 1.35983456E-03-1.73182531E-03 + 1 19 3.99918370E-05-3.02242856E-05-1.30657724E-04 4.97041729E-05-4.89643526E-05 + 1 20 5.39385696E-03-1.34225073E-02 2.05117708E-04-2.61796774E-03-6.05920853E-06 + 1 21-1.33525428E-04-6.15623494E-06 6.53353583E-05 5.83206737E-05 5.64524990E-04 + 1 22-1.43944172E-04-2.75225625E-04-4.54623645E-04-3.14735205E-03-1.17947908E-04 + 1 23-3.60362599E-05 1.77288143E-05-2.59927716E-05-2.21063557E-04 1.48762843E-04 1 24 4.84790489E-04-1.59468432E-04 7.70391815E-04 1.60135985E-03-9.18955985E-05 1 25-1.09863848E-04-1.21193436E-04-1.53360402E-04 3.14705977E-05 5.06569590E-04 - 1 26-9.30617615E-05-2.49667215E-04 6.06711916E-05-5.58143012E-05-1.68957802E-06 - 1 27-1.28825803E-05 2.12228148E-05-9.03128217E-06 + 1 26-9.30617615E-05-2.49667215E-04 6.06711915E-05-5.58143013E-05-1.68957804E-06 + 1 27-1.28825804E-05 2.12228149E-05-9.03128198E-06 2 1 2.93621113E-05 8.31043149E-05 2.98552603E-04-8.47953816E-05 6.12306257E-05 2 2-7.45962341E-03 1.89079072E-03-3.54501931E-03 1.60996048E-03-6.94137310E-05 2 3-5.97772889E-04-7.94573417E-05-6.41713170E-05 2.57867503E-05 9.65664908E-03 @@ -6538,188 +6538,188 @@ E(R-B3LYP)= -648.1457910197, E(NUC)= 775.1411349286, 13 ITERS 2 5 5.59835028E-05-3.94801483E-05 2.98662989E-05 5.29930708E-03-3.07270695E-03 2 6-4.24354775E-04-4.21763459E-04 2.55480556E-05 4.46075552E-05 3.08942047E-04 2 7 4.48154065E-05 2.33163141E-05-7.41797609E-03 2.26644176E-03 2.37821032E-03 - 2 8-3.26168945E-04 1.76308649E-06-9.28731321E-05-1.24439308E-04 6.64132308E-07 + 2 8-3.26168945E-04 1.76308649E-06-9.28731321E-05-1.24439308E-04 6.64132323E-07 2 9 4.18566330E-05-1.43726041E-04-4.57122188E-04 3.17773592E-04 8.69183094E-04 2 10-2.58023717E-05-1.94971160E-04-1.83854879E-04-3.60925503E-04 1.29386002E-04 2 11 6.99563165E-03 6.16059680E-03 1.20886174E-02-3.35429789E-03 1.52480831E-04 - 2 12 1.24995442E-03 1.40765392E-04 8.14087630E-05-4.46145703E-05-6.48322498E-03 - 2 13-1.86124102E-02 6.50666921E-04-2.35712495E-03 7.98290068E-06 3.83437628E-05 - 2 14 4.16787858E-05 7.53274390E-06 7.09440849E-06-5.83649586E-04-3.12752536E-04 + 2 12 1.24995442E-03 1.40765392E-04 8.14087631E-05-4.46145703E-05-6.48322498E-03 + 2 13-1.86124102E-02 6.50666922E-04-2.35712495E-03 7.98290086E-06 3.83437628E-05 + 2 14 4.16787858E-05 7.53274392E-06 7.09440847E-06-5.83649586E-04-3.12752536E-04 2 15-4.92889911E-04 7.28006969E-05-1.74425937E-04 4.65584571E-05 1.87550143E-04 2 16 4.95085393E-06 6.40790702E-05-1.23853610E-04-1.29036615E-03 1.97742443E-04 - 2 17 5.47041064E-04 3.15472159E-03 4.05600175E-05-8.16079646E-05-6.56214869E-05 - 2 18 5.28549499E-05 1.26841797E-04 3.91220447E-04-9.77843121E-05-6.24733210E-05 + 2 17 5.47041064E-04 3.15472161E-03 4.05600182E-05-8.16079645E-05-6.56214867E-05 + 2 18 5.28549498E-05 1.26841797E-04 3.91220446E-04-9.77843126E-05-6.24733203E-05 2 19-3.94259288E-05-1.59940270E-04 1.07604108E-04 2.28769981E-04-4.87217712E-05 - 2 20 7.60817957E-03 2.61905842E-03 3.20645757E-03-4.20432190E-04 4.92369273E-05 + 2 20 7.60817957E-03 2.61905842E-03 3.20645757E-03-4.20432191E-04 4.92369273E-05 2 21 2.01398765E-04 5.21089435E-04 2.91101366E-05-3.24475906E-05 4.30057826E-03 - 2 22 2.73551963E-03-9.73135681E-04-3.36980758E-03 9.95195790E-01 3.09744414E-02 + 2 22 2.73551963E-03-9.73135682E-04-3.36980758E-03 9.95195790E-01 3.09744414E-02 2 23 8.86760841E-04 3.35679694E-04 1.74104284E-03-2.68021562E-02-3.97779144E-03 - 2 24-6.52060958E-04-4.18723563E-03 3.99797908E-05 4.20732802E-04-1.42259442E-04 + 2 24-6.52060958E-04-4.18723563E-03 3.99797905E-05 4.20732801E-04-1.42259442E-04 2 25-9.29072689E-04 4.94990096E-04 2.65758114E-03 7.14095745E-05 7.57720422E-04 2 26-2.83489613E-05-4.06714719E-04 6.75347068E-05 9.45234699E-05-1.38555434E-04 - 2 27-6.38658081E-05 7.24867202E-05-4.64630958E-05 - 3 1-3.21420935E-06-3.80317758E-05 2.52897629E-05-4.05056181E-05-5.26750275E-06 - 3 2-1.05696457E-04 4.71339859E-05 2.50087043E-04 6.22603516E-05 8.42670900E-06 - 3 3 1.33380200E-04-9.73674703E-05-1.31582026E-05 7.24441804E-05 8.96320120E-05 - 3 4 9.16797930E-04-1.17534294E-04-4.62195717E-05 3.52100194E-06 2.10098006E-05 - 3 5 1.60821351E-05 2.33884409E-06 4.33706362E-06-3.91186115E-04 1.48102497E-04 + 2 27-6.38658082E-05 7.24867202E-05-4.64630958E-05 + 3 1-3.21420935E-06-3.80317758E-05 2.52897629E-05-4.05056182E-05-5.26750275E-06 + 3 2-1.05696456E-04 4.71339858E-05 2.50087043E-04 6.22603515E-05 8.42670901E-06 + 3 3 1.33380200E-04-9.73674704E-05-1.31582026E-05 7.24441804E-05 8.96320110E-05 + 3 4 9.16797930E-04-1.17534294E-04-4.62195718E-05 3.52100194E-06 2.10098006E-05 + 3 5 1.60821351E-05 2.33884410E-06 4.33706362E-06-3.91186115E-04 1.48102497E-04 3 6-4.50509965E-05-4.79386050E-05-3.09097735E-06-4.15706538E-05 3.97862836E-05 3 7 1.17890021E-05-2.47083663E-05-3.79028771E-04 1.73510524E-04-2.21662370E-04 - 3 8 2.56989039E-04-6.87118999E-06-1.74911114E-04 2.90397768E-05-2.54144316E-05 - 3 9-5.61594426E-05 3.25230155E-03 2.16367390E-03-3.75253920E-04-1.97789767E-03 + 3 8 2.56989040E-04-6.87118999E-06-1.74911114E-04 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4.25853518E-03 2.80284416E-03-8.87858413E-04 9.17935147E-02-1.85007693E-01 +21 4 4.25853518E-03 2.80284417E-03-8.87858415E-04 9.17935147E-02-1.85007693E-01 21 5 1.44996390E-02 2.94940884E-02-7.27549207E-03-1.39136723E-01-8.41995431E-03 21 6 7.05072307E-04-1.37171063E-03 1.00363772E-02-2.03973840E-02-8.01551460E-02 21 7 4.16078839E-02-2.59475724E-02-2.17712893E-02-4.67116832E-03 1.90595004E-03 @@ -7055,72 +7055,72 @@ E(R-B3LYP)= -648.1457910197, E(NUC)= 775.1411349286, 13 ITERS 21 9 1.13054237E-02 2.40438869E-01-1.26324134E-03 1.42731571E-03 3.79690155E-03 21 10-3.33807726E-02 6.86348768E-02-5.83980413E-02 2.51814280E-02-1.77551131E-02 21 11 5.35174371E-02-9.98163164E-03 1.22509439E-02-6.20747956E-03-6.20374023E-02 -21 12 1.32822180E-01 8.94171464E-02 2.43386048E-02 6.99140033E-04 8.70289065E-02 +21 12 1.32822180E-01 8.94171464E-02 2.43386048E-02 6.99140030E-04 8.70289065E-02 21 13 5.75187835E-04 8.93570277E-03-4.48601275E-03 5.30704988E-03-1.11903628E-02 -21 14 1.14716415E-03 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2.19657378E-02-1.26470743E-01-4.19752207E-02-4.77873395E-02 -22 25-1.80767878E-02 1.87227869E-03 4.36188619E-03-6.06767571E-03-1.07432656E-03 +22 24-6.91331426E-03 2.19657378E-02-1.26470743E-01-4.19752207E-02-4.77873395E-02 +22 25-1.80767878E-02 1.87227870E-03 4.36188619E-03-6.06767572E-03-1.07432656E-03 22 26 8.30572840E-02 2.15320301E-02-2.45916332E-02-7.94917477E-03-3.09021320E-02 -22 27-1.07521088E-02-2.58821940E-02-7.41717138E-03 +22 27-1.07521088E-02-2.58821941E-02-7.41717139E-03 23 1 5.20180374E-02-1.04533798E-01 9.49869974E-02 7.13582482E-02-1.00921803E-02 23 2-9.64957908E-02 1.99801018E-02 2.74958408E-02-5.30305846E-03 7.26846125E-02 23 3-1.47353419E-01-3.77541304E-02-3.40810289E-02 4.37435585E-04-1.21084982E-01 -23 4-1.62330418E-02-1.82280699E-02-1.33498512E-05-8.33425581E-02 1.71299302E-01 +23 4-1.62330418E-02-1.82280699E-02-1.33498488E-05-8.33425581E-02 1.71299302E-01 23 5 4.36021956E-02 5.52479147E-02-1.21363018E-02 1.43093311E-01 2.90906742E-02 -23 6 1.55409431E-02-1.82540530E-03-8.11998150E-03 1.82635308E-02 1.38077066E-01 -23 7-5.84875150E-02 3.90523563E-02 2.25767260E-02 2.47070996E-02-4.66382256E-03 -23 8 5.88776539E-03-6.15897178E-02 1.17814592E-01-6.11317171E-02 9.66605348E-04 +23 6 1.55409431E-02-1.82540530E-03-8.11998151E-03 1.82635308E-02 1.38077066E-01 +23 7-5.84875150E-02 3.90523563E-02 2.25767260E-02 2.47070996E-02-4.66382255E-03 +23 8 5.88776538E-03-6.15897178E-02 1.17814592E-01-6.11317171E-02 9.66605351E-04 23 9 8.50542697E-03 1.33970229E-01-1.33637984E-02 1.10327430E-03 2.69028783E-03 23 10 2.64881867E-02-5.34932950E-02-1.42794820E-01 2.75108063E-02-3.60254106E-02 23 11-5.86090379E-02-1.14038545E-02-1.96574891E-02 1.29777287E-03-5.28571322E-02 23 12 1.17111970E-01-1.39286595E-01-7.74315922E-02-2.32469571E-02 9.58597464E-02 -23 13-9.64593245E-03-3.70821878E-02 6.67913735E-03-1.24954770E-03 1.76880218E-03 -23 14-2.20072848E-02-7.73525507E-03-1.64499581E-03 2.21660328E-02-1.12349900E-02 -23 15 2.13978162E-03-2.89627248E-03-1.80387858E-02 3.94424156E-02-2.80664586E-02 +23 13-9.64593246E-03-3.70821878E-02 6.67913735E-03-1.24954769E-03 1.76880217E-03 +23 14-2.20072848E-02-7.73525507E-03-1.64499581E-03 2.21660328E-02-1.12349901E-02 +23 15 2.13978163E-03-2.89627248E-03-1.80387858E-02 3.94424156E-02-2.80664586E-02 23 16 1.84399324E-03 2.58113233E-02 5.64253384E-02-1.08586370E-02 3.44944371E-04 -23 17 1.00766356E-02 1.05738259E-02-2.16239321E-02 9.32255084E-02 7.32120040E-02 -23 18-7.94353298E-03-4.98309981E-02 3.58872118E-02 3.48820511E-02-6.08497898E-03 -23 19-2.11085658E-02 4.94159762E-02-7.16587853E-02-7.83780246E-04-1.43488827E-02 -23 20 2.46563420E-02-4.30659632E-02 1.02855422E-02-1.14242061E-02 4.89720287E-02 +23 17 1.00766356E-02 1.05738259E-02-2.16239321E-02 9.32255084E-02 7.32120041E-02 +23 18-7.94353291E-03-4.98309982E-02 3.58872118E-02 3.48820511E-02-6.08497895E-03 +23 19-2.11085659E-02 4.94159762E-02-7.16587853E-02-7.83780240E-04-1.43488827E-02 +23 20 2.46563421E-02-4.30659632E-02 1.02855422E-02-1.14242061E-02 4.89720287E-02 23 21-1.14313726E-01-1.01418398E-01 1.66150124E-02 1.13426236E-01-8.59682627E-02 -23 22-1.41365199E-02 4.72365287E-04 1.72320760E-02-5.83457676E-04-2.31765377E-04 -23 23 2.53423946E-01-5.83180245E-02-8.83928318E-02 9.69292761E-03 1.24268655E-01 +23 22-1.41365199E-02 4.72365288E-04 1.72320760E-02-5.83457678E-04-2.31765372E-04 +23 23 2.53423946E-01-5.83180245E-02-8.83928318E-02 9.69292762E-03 1.24268655E-01 23 24-2.75654856E-02-4.03933341E-02-6.06525535E-02-2.29257118E-02-4.77800099E-02 23 25-1.11533552E-02-6.35035105E-02-2.37088570E-02 8.46024487E-02 2.67274538E-02 23 26 1.12158436E-02 1.84829499E-03 4.82443549E-02 1.34760500E-02 6.52586723E-02 @@ -7128,29 +7128,29 @@ E(R-B3LYP)= -648.1457910197, E(NUC)= 775.1411349286, 13 ITERS 24 1-6.46246566E-02 1.36192916E-01 1.14580909E-01-3.62196931E-02 2.78625478E-02 24 2 1.08676014E-01 4.84407326E-02-3.58001912E-02 1.84932541E-02-7.21219255E-02 24 3 1.49158627E-01-1.01073487E-01 5.09459055E-02-3.47125563E-02 1.41989056E-01 -24 4-4.53319037E-02 2.03472322E-02-1.42006069E-02-1.05640024E-02 2.38256582E-02 +24 4-4.53319037E-02 2.03472322E-02-1.42006070E-02-1.05640024E-02 2.38256582E-02 24 5 3.12645477E-02-1.34652062E-01 4.88396047E-02 3.03458099E-02 1.06989257E-02 24 6-2.74146247E-02 1.05939902E-02 4.95329789E-02-1.01014338E-01-6.90648464E-02 -24 7 2.51376301E-02-1.93422461E-02-7.94761145E-02-2.73727286E-02 1.55191365E-03 -24 8-4.81710317E-03-1.39747010E-02 2.76300361E-02-2.40440140E-02 7.24804066E-03 -24 9-2.22160387E-04 2.85142065E-02-7.74463260E-03-7.00341669E-04-4.98044584E-04 +24 7 2.51376301E-02-1.93422461E-02-7.94761145E-02-2.73727286E-02 1.55191364E-03 +24 8-4.81710316E-03-1.39747010E-02 2.76300361E-02-2.40440140E-02 7.24804066E-03 +24 9-2.22160387E-04 2.85142065E-02-7.74463259E-03-7.00341671E-04-4.98044583E-04 24 10 6.40576103E-02-1.33528856E-01 4.92240998E-02-1.58963773E-01 5.41251430E-02 -24 11-9.96859294E-02 2.85804054E-02 8.15521808E-03-1.52478413E-04 3.06285334E-02 +24 11-9.96859293E-02 2.85804054E-02 8.15521809E-03-1.52478416E-04 3.06285334E-02 24 12-6.33722399E-02-9.15885287E-02 2.05864888E-01-9.29704204E-02-8.25994192E-02 24 13-4.27077951E-02 3.95477197E-02-2.25994689E-02 2.96631012E-02-6.60838583E-02 -24 14-1.74366704E-02 2.23303606E-02-1.25457667E-02-1.01782053E-01-4.20730285E-03 +24 14-1.74366704E-02 2.23303607E-02-1.25457667E-02-1.01782053E-01-4.20730285E-03 24 15 8.02862485E-03-4.09841008E-03-8.21394488E-03 1.84765951E-02-9.18026822E-03 24 16 1.22156477E-02 9.39861238E-03 2.51705285E-02-3.50867529E-03 5.27272588E-03 24 17 4.20877169E-03 1.00450395E-02-2.41591829E-02 1.95576146E-01 1.31563282E-01 -24 18-8.48236041E-03-2.14587364E-02 9.60912549E-02 6.16411208E-02-3.32594023E-03 +24 18-8.48236026E-03-2.14587364E-02 9.60912548E-02 6.16411208E-02-3.32594015E-03 24 19-5.80358631E-02 1.36624022E-01-9.57587354E-02 2.33787056E-02-3.05860643E-02 -24 20 1.31453041E-01 9.09672196E-03 1.52794851E-02-5.22671149E-03 1.83800552E-02 +24 20 1.31453041E-01 9.09672197E-03 1.52794851E-02-5.22671148E-03 1.83800552E-02 24 21-4.34616376E-02-2.50260293E-02 2.82581733E-02 3.05138011E-02-3.16321124E-02 24 22-6.87743214E-03 1.18147712E-02 4.84915760E-03-8.15692368E-03 2.05054722E-02 -24 23 7.37056882E-02 5.65271852E-02-5.72137147E-02 1.86681029E-02 2.95712009E-02 +24 23 7.37056882E-02 5.65271852E-02-5.72137148E-02 1.86681029E-02 2.95712009E-02 24 24 3.27868561E-02-3.00400714E-02-1.16235753E-01-4.90319662E-02 9.27026332E-02 24 25 2.09840208E-02 1.07214818E-01 4.23268947E-02 2.35321659E-02 8.99591320E-03 -24 26-4.74359996E-02-1.83176661E-02 9.44602001E-03-3.01383037E-04 1.87719741E-02 +24 26-4.74359996E-02-1.83176661E-02 9.44602001E-03-3.01383036E-04 1.87719741E-02 24 27 9.21781622E-03 1.57516283E-02 8.39080833E-03 25 1 2.72638881E-02-5.82785691E-02 6.82833721E-02 1.33547767E-01-3.12092920E-02 25 2-6.10339263E-02 2.06385024E-02 6.74545435E-02-1.84644333E-02-8.94502133E-03 @@ -7159,890 +7159,890 @@ E(R-B3LYP)= -648.1457910197, E(NUC)= 775.1411349286, 13 ITERS 25 5-7.61046056E-03-5.28475492E-02 1.72865573E-02 4.47375619E-02 1.19136427E-02 25 6-6.73919514E-03 4.45047483E-03 6.09118076E-02-1.28752357E-01-1.27416980E-02 25 7-1.13339001E-01 3.80524512E-02-1.19276374E-01-1.17177901E-02-5.59258216E-02 -25 8 1.74392619E-02 3.31087801E-02-6.35874344E-02 7.77405183E-02 9.79249258E-04 -25 9 2.17164616E-03-7.40482784E-02 1.83731632E-02-1.14463493E-03-5.01544354E-04 +25 8 1.74392619E-02 3.31087801E-02-6.35874344E-02 7.77405183E-02 9.79249249E-04 +25 9 2.17164615E-03-7.40482784E-02 1.83731632E-02-1.14463494E-03-5.01544353E-04 25 10 2.21150336E-02-4.74304190E-02-7.67519992E-02 1.51342353E-01-5.25122559E-02 25 11-3.87037996E-02 5.85457688E-03 2.77110385E-02-4.65140284E-03-4.01666128E-02 25 12 8.16207437E-02 1.90604017E-01 2.46970231E-02 5.22654100E-02 9.47560126E-02 25 13 2.62353197E-02-4.12283675E-03 1.53010519E-02-6.52259016E-03 1.70512221E-02 25 14-6.18671965E-02-3.56602459E-02 2.39381696E-03 2.38515093E-02-2.83364265E-02 -25 15-1.57396485E-02 6.27689426E-04 2.45255757E-02-5.52879765E-02 1.64221408E-02 -25 16-8.05846715E-03-3.78867286E-02-7.68475844E-02 7.61409537E-03-4.34026612E-03 +25 15-1.57396485E-02 6.27689432E-04 2.45255757E-02-5.52879765E-02 1.64221408E-02 +25 16-8.05846716E-03-3.78867286E-02-7.68475844E-02 7.61409537E-03-4.34026613E-03 25 17-1.69365972E-02 1.09929866E-02-2.13650348E-02 1.87679286E-01 1.15912746E-01 -25 18 2.69499121E-03-4.93325982E-02 8.34327657E-02 5.54459693E-02 8.69820617E-04 -25 19-1.27182864E-02 3.53392924E-02-1.73495117E-01-7.33903388E-02-4.06091228E-03 -25 20 2.04487915E-02-5.57956074E-02-1.88314939E-02-1.59873356E-03-5.34336674E-02 +25 18 2.69499137E-03-4.93325982E-02 8.34327657E-02 5.54459694E-02 8.69820695E-04 +25 19-1.27182864E-02 3.53392925E-02-1.73495117E-01-7.33903388E-02-4.06091227E-03 +25 20 2.04487915E-02-5.57956074E-02-1.88314939E-02-1.59873355E-03-5.34336674E-02 25 21 1.27474086E-01 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4.8983185817E-05 +HYDROGEN 1. -3.6741359346E-04 -2.9854957973E-04 1.1967635696E-03 +HYDROGEN 1. 2.9289918275E-05 -8.5185164731E-05 2.8459447220E-04 +HYDROGEN 1. -4.1472385239E-04 9.6707012303E-04 1.1653593930E-03 $END -------------------- DATA FROM NSERCH= 4 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0988990362 -0.1971911745 0.3221002384 - CARBON 6.0 0.7450586103 2.0530991217 -0.6130800404 - CARBON 6.0 2.8081883105 0.9684752025 0.0444997842 - CARBON 6.0 2.1286480844 2.0988590147 -0.4274720766 - CARBON 6.0 -3.6549337203 1.0094863157 -0.0697596122 + CARBON 6.0 2.0988990361 -0.1971911744 0.3221002386 + CARBON 6.0 0.7450586102 2.0530991217 -0.6130800405 + CARBON 6.0 2.8081883104 0.9684752026 0.0444997843 + CARBON 6.0 2.1286480843 2.0988590148 -0.4274720766 + CARBON 6.0 -3.6549337202 1.0094863154 -0.0697596119 CARBON 6.0 0.7015103848 -0.2680423361 0.1417114149 - CARBON 6.0 0.0385824580 0.8844423260 -0.3251859307 - OXYGEN 8.0 0.6873991524 -2.5460547337 0.9097725657 - OXYGEN 8.0 -1.9082760978 1.3688274703 1.6036587977 - OXYGEN 8.0 -1.2852444635 -1.6400699476 0.2402825175 - CARBON 6.0 0.0720657099 -1.5660773573 0.4659650933 - CARBON 6.0 -2.2575825246 1.1185986208 0.4554742657 - OXYGEN 8.0 -1.3442610618 0.8926242633 -0.5855460711 - HYDROGEN 1.0 -1.5916184457 -2.5385535588 0.4922736427 - HYDROGEN 1.0 2.5978527792 -1.0874896658 0.6875913776 - HYDROGEN 1.0 0.1947004846 2.9108053759 -0.9813878398 - HYDROGEN 1.0 3.8819074408 0.9982682679 0.1946405144 - HYDROGEN 1.0 2.6706690487 3.0124167013 -0.6492963689 - HYDROGEN 1.0 -3.8005369575 0.0184107259 -0.5096207595 - HYDROGEN 1.0 -4.3623975501 1.1655890200 0.7458554598 - HYDROGEN 1.0 -3.8273198394 1.7528157124 -0.8546344837 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:48:01 2014 + CARBON 6.0 0.0385824580 0.8844423259 -0.3251859307 + OXYGEN 8.0 0.6873991521 -2.5460547338 0.9097725657 + OXYGEN 8.0 -1.9082760975 1.3688274706 1.6036587976 + OXYGEN 8.0 -1.2852444635 -1.6400699473 0.2402825171 + CARBON 6.0 0.0720657097 -1.5660773572 0.4659650934 + CARBON 6.0 -2.2575825244 1.1185986207 0.4554742658 + OXYGEN 8.0 -1.3442610617 0.8926242631 -0.5855460711 + HYDROGEN 1.0 -1.5916184458 -2.5385535587 0.4922736416 + HYDROGEN 1.0 2.5978527791 -1.0874896657 0.6875913779 + HYDROGEN 1.0 0.1947004845 2.9108053758 -0.9813878400 + HYDROGEN 1.0 3.8819074407 0.9982682680 0.1946405146 + HYDROGEN 1.0 2.6706690485 3.0124167013 -0.6492963690 + HYDROGEN 1.0 -3.8005369574 0.0184107254 -0.5096207590 + HYDROGEN 1.0 -4.3623975498 1.1655890197 0.7458554602 + HYDROGEN 1.0 -3.8273198395 1.7528157118 -0.8546344836 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:29:00 2014 C9H8O4 -E(R-B3LYP)= -648.1459434101, E(NUC)= 776.0616601110, 13 ITERS +E(R-B3LYP)= -648.1459434101, E(NUC)= 776.0616601296, 13 ITERS $VEC - 1 1 4.86345791E-06-1.25634686E-04 3.39619555E-04 3.14435169E-04-5.63311562E-05 - 1 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3 2.53669736E-03 2.76275896E-02-8.92291799E-02-2.37753013E-01 1.53230638E-02 +46 4 2.22179228E-02-6.40628810E-02-1.66318495E-01 5.61548784E-05-3.36382954E-05 +46 5 5.57956700E-03-1.69322999E-02-4.23837402E-02-4.37239438E-03 5.19462213E-03 +46 6-9.51526409E-03-2.58120659E-02 5.21930191E-04-1.91683871E-03 4.50615126E-02 +46 7-8.98883265E-02-2.79057773E-01-1.72377234E-03 3.22875632E-02-6.49742696E-02 +46 8-1.98014093E-01 4.60186305E-04-1.24972994E-03-1.24628828E-03-1.53914623E-03 +46 9-9.37840792E-05-3.52554413E-03 1.29132778E-03 5.63914907E-03-2.37980539E-03 +46 10-3.57722215E-04 2.14810028E-03-4.34980988E-02 8.46393457E-02 3.08484767E-01 +46 11 4.89740088E-04-3.84976083E-02 5.78606645E-02 2.28108173E-01 9.13945521E-04 +46 12-1.94564104E-03-1.78018490E-03 2.39469388E-02 4.10481686E-02-2.62793132E-03 +46 13-3.41846834E-03 3.84610749E-03 2.46700244E-02 2.82370822E-04-9.03211239E-04 +46 14 1.13743664E-02-9.07553124E-02-2.06179885E-01-2.30850045E-03 1.00568485E-02 +46 15-6.54883665E-02-1.51413223E-01 9.94879140E-04-2.75742616E-03-7.07198304E-03 +46 16 3.41569733E-02-1.46080572E-02-2.06179000E-03-3.35885697E-03 2.36581226E-02 +46 17-9.82436954E-03 9.80125651E-04-1.81379906E-03-6.95449977E-03 5.05701793E-05 +46 18-1.33457817E-02-9.70502425E-03-6.96399632E-03 1.76223873E-03-9.29279971E-03 +46 19-9.36056942E-04 2.90208039E-03 2.53600836E-03 2.84404024E-03-9.54805629E-03 +46 20-1.36928640E-05-4.27931460E-03-1.34127323E-02-1.60756296E-02 2.04847206E-03 +46 21-5.62683958E-03-7.41269776E-03 1.39465773E-02 8.10645441E-03-6.13957180E-03 +46 22-3.16588100E-03-4.20402929E-04 1.46134122E-03-3.09936457E-03 6.92827916E-03 +46 23-8.93810945E-03-3.51137068E-02-1.68829808E-02 1.36797470E-02-6.76654008E-03 +46 24-2.55935266E-02-1.35375217E-02 8.27698274E-04 4.30323306E-03-1.18849082E-03 +46 25-2.74321514E-03-1.97831969E-03-2.76536148E-03-1.08717675E-03-1.44671669E-03 +46 26 2.90919257E-03 3.66668572E-03 1.91386310E-03 8.13548601E-03-3.20659202E-04 46 27 1.51788261E-03-1.68833394E-03-4.75644106E-03 -47 1-2.47927583E-04 1.28787094E-03-2.79485257E-02 5.95798204E-02 1.88544822E-01 -47 2 7.99671531E-03-2.07109746E-02 4.62746831E-02 1.38067803E-01 1.35756465E-03 -47 3-6.29140459E-06 3.51288739E-02-6.34621767E-02-2.10917988E-01-2.17163960E-02 -47 4 2.03221321E-02-3.40680679E-02-1.63539490E-01-4.44450161E-05 1.36841640E-03 -47 5-4.25085908E-02 9.53035499E-02 2.84673496E-01-6.61848512E-03-2.67453017E-02 +47 1-2.47927583E-04 1.28787094E-03-2.79485258E-02 5.95798204E-02 1.88544823E-01 +47 2 7.99671533E-03-2.07109746E-02 4.62746831E-02 1.38067803E-01 1.35756465E-03 +47 3-6.29140420E-06 3.51288740E-02-6.34621767E-02-2.10917988E-01-2.17163960E-02 +47 4 2.03221321E-02-3.40680679E-02-1.63539490E-01-4.44450166E-05 1.36841640E-03 +47 5-4.25085908E-02 9.53035500E-02 2.84673496E-01-6.61848513E-03-2.67453017E-02 47 6 6.77925610E-02 2.05547675E-01-1.02709398E-03 2.81220558E-03-1.65538683E-02 -47 7 2.35210073E-02 7.90783128E-02 1.21259932E-02-1.28367470E-02 1.43339568E-02 -47 8 5.85507893E-02 6.79089218E-03-9.14900402E-03-4.72639562E-02-1.11796235E-02 +47 7 2.35210074E-02 7.90783128E-02 1.21259933E-02-1.28367471E-02 1.43339568E-02 +47 8 5.85507893E-02 6.79089217E-03-9.14900402E-03-4.72639562E-02-1.11796235E-02 47 9-3.53896744E-02-5.61176024E-02-4.73307887E-02-9.06612648E-03-2.59742115E-02 -47 10-1.39600228E-03 5.58708373E-03 1.36063613E-02-3.55354462E-02-1.18917691E-01 -47 11-1.41775965E-03 5.63379635E-03-4.42495668E-02-9.37583472E-02-3.48129881E-03 -47 12 1.35998556E-02 1.80236792E-02-9.61819713E-02-2.81019910E-01 1.95256748E-03 -47 13 5.44457550E-02-5.22086116E-02-1.71687267E-01-1.58462841E-04 1.16476295E-04 -47 14-2.18524281E-02 1.53580302E-02 5.09611908E-02 4.22414747E-03-1.63338275E-02 -47 15 1.34657413E-02 3.93007236E-02-3.63426579E-03 1.30292172E-02-1.56797966E-01 -47 16-2.37369108E-03 9.96195474E-02-1.41008982E-02-1.09592506E-01-3.12045949E-03 -47 17 7.46751147E-02-2.11248156E-03 5.56883542E-03-1.38687150E-02 1.90581787E-02 -47 18 1.81109903E-02 7.20729251E-03-9.61720182E-03 1.11094379E-02 1.48140470E-02 -47 19 6.86011172E-04 1.91831154E-04 3.56557962E-03-5.93739531E-03-1.08178848E-02 -47 20-1.59321325E-02-4.92232584E-03-1.16452768E-03 2.96392343E-03-1.04807168E-02 -47 21 3.08225687E-02 7.38735716E-02-8.34963149E-03-6.25268456E-02 4.03148364E-02 -47 22-2.44883555E-02 9.09439976E-03 3.67197220E-02 1.74769180E-02-4.57227319E-02 +47 10-1.39600228E-03 5.58708373E-03 1.36063613E-02-3.55354463E-02-1.18917691E-01 +47 11-1.41775964E-03 5.63379634E-03-4.42495668E-02-9.37583472E-02-3.48129881E-03 +47 12 1.35998556E-02 1.80236793E-02-9.61819713E-02-2.81019910E-01 1.95256749E-03 +47 13 5.44457550E-02-5.22086116E-02-1.71687267E-01-1.58462841E-04 1.16476296E-04 +47 14-2.18524282E-02 1.53580302E-02 5.09611908E-02 4.22414747E-03-1.63338275E-02 +47 15 1.34657413E-02 3.93007236E-02-3.63426580E-03 1.30292172E-02-1.56797966E-01 +47 16-2.37369107E-03 9.96195474E-02-1.41008982E-02-1.09592506E-01-3.12045948E-03 +47 17 7.46751147E-02-2.11248156E-03 5.56883543E-03-1.38687150E-02 1.90581787E-02 +47 18 1.81109903E-02 7.20729252E-03-9.61720183E-03 1.11094379E-02 1.48140470E-02 +47 19 6.86011174E-04 1.91831153E-04 3.56557962E-03-5.93739531E-03-1.08178848E-02 +47 20-1.59321325E-02-4.92232584E-03-1.16452769E-03 2.96392344E-03-1.04807168E-02 +47 21 3.08225687E-02 7.38735716E-02-8.34963150E-03-6.25268456E-02 4.03148364E-02 +47 22-2.44883555E-02 9.09439975E-03 3.67197220E-02 1.74769180E-02-4.57227319E-02 47 23 2.71347998E-02 1.00528584E-01 2.23930979E-01-2.18867234E-02 1.65529755E-02 -47 24 7.96869268E-02 1.84259194E-01-4.56333050E-03-3.71834884E-03 1.51070387E-03 -47 25-5.05226652E-04 1.68013857E-05-9.34013358E-03 4.46852312E-04-6.41618745E-04 -47 26-2.64588333E-03-3.20195049E-03 1.51155681E-02 1.10043891E-02-1.08846937E-03 +47 24 7.96869268E-02 1.84259194E-01-4.56333050E-03-3.71834885E-03 1.51070387E-03 +47 25-5.05226652E-04 1.68013830E-05-9.34013358E-03 4.46852311E-04-6.41618748E-04 +47 26-2.64588334E-03-3.20195049E-03 1.51155681E-02 1.10043891E-02-1.08846936E-03 47 27 6.44040115E-03 1.11971015E-02 1.13083324E-02 $END $GRAD E= -648.1459434101 GMAX= 0.0029831 GRMS= 0.0008220 -CARBON 6. 1.1452302283E-03 9.3544251772E-04 -1.4378188334E-04 -CARBON 6. 2.4706927655E-04 1.2918635334E-04 -2.6232201533E-04 -CARBON 6. -3.8010596882E-04 3.9631008714E-05 -3.0037109793E-04 -CARBON 6. 2.9805442807E-04 -2.5494201020E-04 5.6589716601E-04 -CARBON 6. 1.0215423720E-03 1.0702920482E-05 -1.1295400830E-03 -CARBON 6. -1.6033869231E-03 -1.3336580159E-03 -7.5900915937E-06 -CARBON 6. -1.9646715236E-03 1.8946101246E-03 -4.1921306394E-04 -OXYGEN 8. -1.0708154079E-03 1.2325353751E-03 1.8577484141E-05 -OXYGEN 8. -1.0793648868E-04 -3.7254681315E-05 -1.2508945161E-04 -OXYGEN 8. 1.4210420460E-03 3.7921576832E-04 -2.8307941839E-04 -CARBON 6. -5.8099948987E-05 -1.4795410927E-03 -5.6769134382E-04 -CARBON 6. 5.5558218003E-04 1.4819788913E-03 -2.3110544274E-04 -OXYGEN 8. 9.5163641696E-04 -2.9830536974E-03 2.0174250344E-03 -HYDROGEN 1. 4.6825519754E-04 2.7730233750E-04 -1.5993016059E-04 -HYDROGEN 1. -4.8382723476E-04 -3.6680136470E-04 1.8540213483E-04 -HYDROGEN 1. -2.2600568839E-04 -2.4891179776E-04 -1.8134210244E-04 -HYDROGEN 1. 1.0934840684E-05 1.1251771339E-05 5.4209905963E-05 -HYDROGEN 1. -7.0598065228E-05 6.9917863113E-05 -1.9642644198E-05 -HYDROGEN 1. 4.3343576698E-05 5.2521419001E-05 2.2695813325E-04 -HYDROGEN 1. -5.7804948768E-05 -1.6578744935E-05 2.7039365723E-04 -HYDROGEN 1. -1.3943835103E-04 2.0644507884E-04 4.9183528394E-04 +CARBON 6. 1.1452302370E-03 9.3544252450E-04 -1.4378188633E-04 +CARBON 6. 2.4706927875E-04 1.2918635321E-04 -2.6232201613E-04 +CARBON 6. -3.8010598447E-04 3.9631011560E-05 -3.0037109926E-04 +CARBON 6. 2.9805442649E-04 -2.5494200781E-04 5.6589716609E-04 +CARBON 6. 1.0215423770E-03 1.0702920020E-05 -1.1295400886E-03 +CARBON 6. -1.6033869436E-03 -1.3336580198E-03 -7.5901135510E-06 +CARBON 6. -1.9646715407E-03 1.8946101261E-03 -4.1921305434E-04 +OXYGEN 8. -1.0708153751E-03 1.2325353254E-03 1.8577494133E-05 +OXYGEN 8. -1.0793648883E-04 -3.7254688173E-05 -1.2508944832E-04 +OXYGEN 8. 1.4210420496E-03 3.7921581652E-04 -2.8307942595E-04 +CARBON 6. -5.8099994383E-05 -1.4795410766E-03 -5.6769131774E-04 +CARBON 6. 5.5558218863E-04 1.4819788863E-03 -2.3110544735E-04 +OXYGEN 8. 9.5163643990E-04 -2.9830537236E-03 2.0174250360E-03 +HYDROGEN 1. 4.6825520598E-04 2.7730233075E-04 -1.5993017484E-04 +HYDROGEN 1. -4.8382723652E-04 -3.6680136713E-04 1.8540213510E-04 +HYDROGEN 1. -2.2600568966E-04 -2.4891179812E-04 -1.8134210243E-04 +HYDROGEN 1. 1.0934840612E-05 1.1251770943E-05 5.4209906168E-05 +HYDROGEN 1. -7.0598066179E-05 6.9917863843E-05 -1.9642644699E-05 +HYDROGEN 1. 4.3343577271E-05 5.2521419546E-05 2.2695813382E-04 +HYDROGEN 1. -5.7804949473E-05 -1.6578744735E-05 2.7039365949E-04 +HYDROGEN 1. -1.3943835054E-04 2.0644507785E-04 4.9183528542E-04 $END -------------------- DATA FROM NSERCH= 5 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1004657691 -0.2004017582 0.3118164172 + CARBON 6.0 2.1004657691 -0.2004017582 0.3118164173 CARBON 6.0 0.7516078381 2.0588275789 -0.6071404099 - CARBON 6.0 2.8132945360 0.9624393525 0.0343695552 - CARBON 6.0 2.1357728491 2.0978270829 -0.4290264320 - CARBON 6.0 -3.6558231059 1.0095853827 -0.0829659800 - CARBON 6.0 0.7012435657 -0.2645739525 0.1396933004 + CARBON 6.0 2.8132945360 0.9624393525 0.0343695554 + CARBON 6.0 2.1357728491 2.0978270828 -0.4290264319 + CARBON 6.0 -3.6558231059 1.0095853825 -0.0829659798 + CARBON 6.0 0.7012435657 -0.2645739526 0.1396933005 CARBON 6.0 0.0403274351 0.8913898878 -0.3233645045 - OXYGEN 8.0 0.6887466403 -2.5425902803 0.9064422317 - OXYGEN 8.0 -1.9185358150 1.3377672485 1.6065237389 - OXYGEN 8.0 -1.2913927450 -1.6310771070 0.2688180070 + OXYGEN 8.0 0.6887466402 -2.5425902803 0.9064422317 + OXYGEN 8.0 -1.9185358149 1.3377672490 1.6065237388 + OXYGEN 8.0 -1.2913927449 -1.6310771072 0.2688180068 CARBON 6.0 0.0704914450 -1.5600980730 0.4715204808 - CARBON 6.0 -2.2620578525 1.1109358833 0.4519026640 - OXYGEN 8.0 -1.3416308497 0.9079978228 -0.5897930448 - HYDROGEN 1.0 -1.5967304575 -2.5284068512 0.5267162533 - HYDROGEN 1.0 2.5945053264 -1.0954405899 0.6725648604 - HYDROGEN 1.0 0.2016300995 2.9191558663 -0.9702434473 - HYDROGEN 1.0 3.8879985929 0.9876411427 0.1783556283 - HYDROGEN 1.0 2.6805096576 3.0099136491 -0.6502553101 - HYDROGEN 1.0 -3.7916006684 0.0289195764 -0.5495624826 - HYDROGEN 1.0 -4.3723282601 1.1477943414 0.7270218006 - HYDROGEN 1.0 -3.8206961305 1.7629569651 -0.8604467302 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:50:59 2014 + CARBON 6.0 -2.2620578525 1.1109358834 0.4519026641 + OXYGEN 8.0 -1.3416308497 0.9079978227 -0.5897930448 + HYDROGEN 1.0 -1.5967304573 -2.5284068515 0.5267162524 + HYDROGEN 1.0 2.5945053264 -1.0954405899 0.6725648606 + HYDROGEN 1.0 0.2016300994 2.9191558662 -0.9702434474 + HYDROGEN 1.0 3.8879985929 0.9876411427 0.1783556285 + HYDROGEN 1.0 2.6805096575 3.0099136491 -0.6502553101 + HYDROGEN 1.0 -3.7916006684 0.0289195761 -0.5495624820 + HYDROGEN 1.0 -4.3723282601 1.1477943414 0.7270218009 + HYDROGEN 1.0 -3.8206961307 1.7629569646 -0.8604467302 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:31:13 2014 C9H8O4 -E(R-B3LYP)= -648.1460650012, E(NUC)= 775.9958871073, 13 ITERS +E(R-B3LYP)= -648.1460650012, E(NUC)= 775.9958871085, 13 ITERS $VEC 1 1 4.66673496E-06-1.27512357E-04 3.41390761E-04 3.13801181E-04-5.80524825E-05 1 2-6.35753545E-03 9.70911415E-04-1.91422135E-03 7.49398895E-04-1.36930725E-05 - 1 3-1.16718810E-04 8.91234466E-05 5.18107640E-05-7.31492237E-06 1.89034148E-03 - 1 4-1.79625901E-03-7.37102380E-04 2.94382455E-06-4.19797830E-05-3.40786631E-04 + 1 3-1.16718810E-04 8.91234466E-05 5.18107640E-05-7.31492238E-06 1.89034148E-03 + 1 4-1.79625901E-03-7.37102380E-04 2.94382462E-06-4.19797830E-05-3.40786631E-04 1 5 1.93524281E-05-5.38011502E-05 2.27834186E-05 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24-2.55738127E-02-4.01162876E-02-6.19439729E-02-2.34060540E-02-4.84162507E-02 23 25-1.15771149E-02-6.28719601E-02-2.33973191E-02 8.48200327E-02 2.68987770E-02 @@ -9774,52 +9774,52 @@ E(R-B3LYP)= -648.1460650012, E(NUC)= 775.9958871073, 13 ITERS 24 1-6.50095425E-02 1.36985618E-01 1.12331320E-01-3.77316965E-02 2.68546875E-02 24 2 1.09379604E-01 4.73634160E-02-3.73405239E-02 1.82098277E-02-7.22789214E-02 24 3 1.49482134E-01-1.00387305E-01 5.27270176E-02-3.42607784E-02 1.41961711E-01 -24 4-4.49314346E-02 2.08216129E-02-1.39372248E-02-9.93804402E-03 2.25044756E-02 +24 4-4.49314346E-02 2.08216129E-02-1.39372248E-02-9.93804404E-03 2.25044756E-02 24 5 2.97211779E-02-1.34933698E-01 4.75795388E-02 3.01655401E-02 9.70462239E-03 24 6-2.75015501E-02 1.01817578E-02 4.90712786E-02-1.00019857E-01-6.96331822E-02 -24 7 2.64227242E-02-1.88505482E-02-7.91303504E-02-2.75175500E-02 2.23978244E-03 +24 7 2.64227242E-02-1.88505482E-02-7.91303504E-02-2.75175500E-02 2.23978243E-03 24 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9.79278511E-02 +25 22 4.45179154E-03-7.01597512E-04-2.04934182E-02 3.03613653E-02-7.08672114E-02 25 23-1.90283495E-01 2.60981241E-02 9.59272401E-02-1.09205874E-01-9.43386570E-02 25 24 1.47620677E-02 4.86501921E-02-1.05729370E-01-4.82753651E-02-6.20406756E-02 25 25-1.53021847E-02-2.51682128E-02-1.60404695E-02 3.57142048E-02 1.31235796E-02 @@ -9828,2644 +9828,2644 @@ E(R-B3LYP)= -648.1460650012, E(NUC)= 775.9958871073, 13 ITERS 26 1 5.59484828E-02-1.15645930E-01 4.41836070E-02-3.94464518E-02 2.22242474E-02 26 2-1.51572169E-01 1.67022689E-02-3.55491263E-02 1.56660225E-02-2.43289376E-02 26 3 5.17175301E-02-1.89601873E-01-1.51262872E-02-1.33395430E-02 9.27652078E-02 -26 4-3.20646070E-02-9.46680484E-04-2.01353922E-04-5.91428637E-02 1.22288202E-01 -26 5 1.96407107E-01 6.93807320E-02 6.70692310E-03 1.48248143E-01 6.45969631E-02 -26 6 6.20219012E-03 7.56984768E-03 3.70717628E-02-7.57769454E-02 1.22918281E-01 +26 4-3.20646070E-02-9.46680487E-04-2.01353927E-04-5.91428637E-02 1.22288202E-01 +26 5 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7-8.90910995E-02-2.79918581E-01-2.76239063E-03 3.11371866E-02-6.40757714E-02 -46 8-1.98722222E-01 6.93956644E-04-1.66117577E-03-2.55087002E-03-1.63862950E-03 -46 9-1.35818087E-03-5.45446260E-03 4.02538191E-04 5.47322049E-03-3.45669251E-03 -46 10-1.59088907E-04 1.92771120E-03-4.07302388E-02 8.64961920E-02 3.08616915E-01 -46 11-1.57698552E-03-3.57311998E-02 5.85166922E-02 2.28482210E-01 8.22238257E-04 -46 12-1.57585689E-03-1.45156361E-03 2.33385369E-02 4.29045790E-02-2.37017996E-03 -46 13-3.07242029E-03 2.76402821E-03 2.58257431E-02 2.68735546E-04-8.44671687E-04 -46 14 1.14718069E-02-8.86946104E-02-2.07641103E-01-2.20342681E-03 9.92737692E-03 -46 15-6.41174107E-02-1.52513753E-01 1.05969755E-03-2.84417624E-03-1.30044683E-02 -46 16 3.54344594E-02-1.26622867E-02-2.83987695E-03-7.09136211E-03 2.47212704E-02 -46 17-8.34750815E-03 9.36884425E-04-1.81568222E-03-6.22744963E-03-3.93477267E-04 -46 18-1.17043967E-02-8.63609243E-03-6.02866957E-03 1.51905389E-03-8.07577758E-03 -46 19-8.14669368E-04 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13-3.07242030E-03 2.76402820E-03 2.58257431E-02 2.68735547E-04-8.44671688E-04 +46 14 1.14718070E-02-8.86946104E-02-2.07641103E-01-2.20342681E-03 9.92737695E-03 +46 15-6.41174107E-02-1.52513753E-01 1.05969755E-03-2.84417624E-03-1.30044682E-02 +46 16 3.54344593E-02-1.26622867E-02-2.83987694E-03-7.09136204E-03 2.47212703E-02 +46 17-8.34750817E-03 9.36884424E-04-1.81568222E-03-6.22744961E-03-3.93477267E-04 +46 18-1.17043967E-02-8.63609242E-03-6.02866955E-03 1.51905389E-03-8.07577759E-03 +46 19-8.14669367E-04 2.64713534E-03 2.25473606E-03 2.19207007E-03-9.44644551E-03 +46 20-8.80930033E-04-3.61972015E-03-1.30331743E-02-1.60594305E-02 2.22609848E-03 +46 21-5.95753983E-03-7.24111873E-03 1.35360729E-02 8.97716007E-03-6.83406716E-03 +46 22-4.90798555E-03-2.58830593E-04 3.17932939E-03-3.33729447E-03 7.26439041E-03 +46 23-9.24314891E-03-3.65159028E-02-1.50522835E-02 1.64830895E-02-7.29703815E-03 +46 24-2.63963359E-02-1.17459975E-02 9.89075198E-04 3.97839362E-03-8.55221585E-04 +46 25-2.13579645E-03-1.38845618E-03-2.15202603E-03-8.97462102E-04-1.10861849E-03 +46 26 2.74803323E-03 3.42451212E-03 2.27320529E-03 8.57866664E-03-5.76533012E-04 +46 27 1.82404411E-03-1.13611628E-03-4.13633749E-03 +47 1-6.32892568E-05 8.02152967E-04-2.54445410E-02 5.89692606E-02 1.88694518E-01 +47 2 6.76674247E-03-1.89346828E-02 4.57658167E-02 1.38219379E-01 1.45969472E-03 +47 3-2.96254115E-04 3.36228150E-02-6.25684353E-02-2.11307221E-01-2.08596500E-02 +47 4 1.98506419E-02-3.42477231E-02-1.63348445E-01-3.14328838E-05 1.30682083E-03 +47 5-4.05329510E-02 9.41164918E-02 2.84639984E-01-6.52005380E-03-2.54529806E-02 47 6 6.69339170E-02 2.05539849E-01-9.81073859E-04 2.68321219E-03-1.54041219E-02 47 7 2.29591295E-02 7.84873802E-02 1.12500323E-02-1.18599516E-02 1.40368094E-02 47 8 5.81352309E-02 6.89362100E-03-9.38377551E-03-4.75837170E-02-1.11655827E-02 47 9-3.62386777E-02-5.68261444E-02-4.77238274E-02-9.47873035E-03-2.69829323E-02 -47 10-1.60312985E-03 6.14132286E-03 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5.45762056E-03-1.34014467E-02 1.89731685E-02 -47 18 1.82397051E-02 6.81018719E-03-9.52550991E-03 1.11920898E-02 1.48325171E-02 -47 19 5.65987428E-04 4.44373360E-04 3.31935340E-03-5.59805521E-03-1.11457790E-02 -47 20-1.38501718E-02-4.45714651E-03-9.63676057E-04 2.99356441E-03-1.03381203E-02 -47 21 3.03550742E-02 7.41242273E-02-6.49463352E-03-6.19460862E-02 4.03796352E-02 -47 22-2.55173956E-02 8.80235542E-03 3.71349284E-02 1.73618292E-02-4.54554980E-02 +47 16-7.87358330E-03 9.97285265E-02-1.44433491E-02-1.11227091E-01-7.38996084E-03 +47 17 7.48259354E-02-2.05394457E-03 5.45762056E-03-1.34014467E-02 1.89731684E-02 +47 18 1.82397051E-02 6.81018720E-03-9.52550992E-03 1.11920898E-02 1.48325171E-02 +47 19 5.65987429E-04 4.44373358E-04 3.31935340E-03-5.59805521E-03-1.11457790E-02 +47 20-1.38501719E-02-4.45714652E-03-9.63676065E-04 2.99356441E-03-1.03381203E-02 +47 21 3.03550742E-02 7.41242273E-02-6.49463355E-03-6.19460862E-02 4.03796352E-02 +47 22-2.55173955E-02 8.80235542E-03 3.71349284E-02 1.73618292E-02-4.54554981E-02 47 23 2.50786872E-02 1.01900292E-01 2.24724045E-01-2.18717260E-02 1.43669973E-02 47 24 8.08921862E-02 1.85176762E-01-4.51708344E-03-3.53386530E-03 1.82462052E-03 -47 25-1.05163387E-04 4.30241098E-04-8.32563711E-03 2.31806133E-04-8.53797008E-04 -47 26-2.54711032E-03-3.05487849E-03 1.54449280E-02 1.06347518E-02-9.69928671E-04 +47 25-1.05163390E-04 4.30241095E-04-8.32563712E-03 2.31806133E-04-8.53797008E-04 +47 26-2.54711032E-03-3.05487849E-03 1.54449280E-02 1.06347518E-02-9.69928667E-04 47 27 6.72092890E-03 1.10050531E-02 1.14538934E-02 $END $GRAD E= -648.1460650012 GMAX= 0.0024567 GRMS= 0.0007834 -CARBON 6. 1.7718585747E-03 1.2066195605E-03 -3.8985693891E-04 -CARBON 6. 9.9065610053E-04 4.6240054711E-04 1.5814625633E-04 -CARBON 6. -5.8484840909E-04 -2.5614436388E-04 -1.7563822802E-04 -CARBON 6. 1.0237146980E-05 -3.4365287248E-04 3.8162362989E-04 -CARBON 6. 3.6037693135E-04 3.6488129922E-04 1.1505577929E-03 -CARBON 6. -1.0804518639E-03 -1.5603864550E-03 1.4822645141E-04 -CARBON 6. -2.3040479366E-03 1.8198087938E-03 -4.8581130938E-04 -OXYGEN 8. -9.8726149388E-04 1.0119656761E-03 1.6659007731E-04 -OXYGEN 8. -3.9490571611E-05 -1.4218355812E-04 6.6160503324E-05 -OXYGEN 8. 9.0073227576E-04 -3.2581403099E-04 1.6085872441E-04 -CARBON 6. 4.3912767382E-04 -6.4459126839E-04 -7.3262654897E-04 -CARBON 6. 5.4814648083E-06 1.5769395926E-03 -6.9606908226E-04 -OXYGEN 8. 1.1711601594E-03 -2.4566726434E-03 1.1532219426E-03 -HYDROGEN 1. 2.6270784743E-04 3.8132252361E-05 -1.7807272607E-04 -HYDROGEN 1. -7.5014094605E-04 -5.7898942303E-04 1.8415786017E-04 -HYDROGEN 1. -4.4960918648E-04 -2.8875704993E-04 -1.5400148669E-04 -HYDROGEN 1. 2.2612300753E-05 8.1176882342E-05 7.2217112066E-05 -HYDROGEN 1. -8.5037145705E-05 6.0342711904E-05 -6.1376893843E-05 -HYDROGEN 1. 2.8397883208E-04 2.9848285633E-04 -6.1048456225E-04 -HYDROGEN 1. -2.2030793808E-05 -3.1392083567E-06 6.7812637425E-05 -HYDROGEN 1. 8.3989032159E-05 -3.2041929059E-04 -2.2563521430E-04 +CARBON 6. 1.7718585938E-03 1.2066195733E-03 -3.8985693999E-04 +CARBON 6. 9.9065610773E-04 4.6240054954E-04 1.5814625609E-04 +CARBON 6. -5.8484841503E-04 -2.5614436579E-04 -1.7563822798E-04 +CARBON 6. 1.0237159626E-05 -3.4365287712E-04 3.8162363425E-04 +CARBON 6. 3.6037694277E-04 3.6488130293E-04 1.1505578011E-03 +CARBON 6. -1.0804518766E-03 -1.5603864792E-03 1.4822644842E-04 +CARBON 6. -2.3040479506E-03 1.8198088057E-03 -4.8581131436E-04 +OXYGEN 8. -9.8726153561E-04 1.0119657221E-03 1.6659005820E-04 +OXYGEN 8. -3.9490563768E-05 -1.4218355175E-04 6.6160494961E-05 +OXYGEN 8. 9.0073229911E-04 -3.2581403593E-04 1.6085873987E-04 +CARBON 6. 4.3912769403E-04 -6.4459129854E-04 -7.3262652775E-04 +CARBON 6. 5.4814535834E-06 1.5769395902E-03 -6.9606907983E-04 +OXYGEN 8. 1.1711601610E-03 -2.4566726432E-03 1.1532219476E-03 +HYDROGEN 1. 2.6270785180E-04 3.8132251014E-05 -1.7807273937E-04 +HYDROGEN 1. -7.5014095170E-04 -5.7898942722E-04 1.8415786066E-04 +HYDROGEN 1. -4.4960919200E-04 -2.8875705443E-04 -1.5400148622E-04 +HYDROGEN 1. 2.2612302181E-05 8.1176881940E-05 7.2217112251E-05 +HYDROGEN 1. -8.5037145378E-05 6.0342711558E-05 -6.1376893518E-05 +HYDROGEN 1. 2.8397883401E-04 2.9848285757E-04 -6.1048456378E-04 +HYDROGEN 1. -2.2030796560E-05 -3.1392084697E-06 6.7812637547E-05 +HYDROGEN 1. 8.3989032357E-05 -3.2041929270E-04 -2.2563521380E-04 $END -------------------- DATA FROM NSERCH= 6 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1046914536 -0.2039373934 0.2985652799 - CARBON 6.0 0.7633590906 2.0678988040 -0.6012159870 - CARBON 6.0 2.8230060186 0.9551005846 0.0192141631 - CARBON 6.0 2.1487719356 2.0972974307 -0.4337407185 - CARBON 6.0 -3.6544622903 0.9917150981 -0.0989779558 - CARBON 6.0 0.7038980117 -0.2568789648 0.1378006797 - CARBON 6.0 0.0471369037 0.9021958385 -0.3209933626 - OXYGEN 8.0 0.6766351600 -2.5367689322 0.9033090389 - OXYGEN 8.0 -1.9295563971 1.2853213384 1.6107360218 - OXYGEN 8.0 -1.3057811561 -1.5946095699 0.3051652712 - CARBON 6.0 0.0624761502 -1.5447797487 0.4801700726 - CARBON 6.0 -2.2648726695 1.0897290197 0.4482016911 - OXYGEN 8.0 -1.3353117398 0.9252732086 -0.5946529756 - HYDROGEN 1.0 -1.6213821338 -2.4865752998 0.5702314743 - HYDROGEN 1.0 2.5960912418 -1.1024932648 0.6536068797 - HYDROGEN 1.0 0.2164716892 2.9328013381 -0.9581482149 - HYDROGEN 1.0 3.8989816968 0.9732396167 0.1543608806 - HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380183 - HYDROGEN 1.0 -3.7735598060 0.0251807591 -0.5995133583 - HYDROGEN 1.0 -4.3814988431 1.1010803690 0.7049635758 - HYDROGEN 1.0 -3.8153651602 1.7601941058 -0.8631106522 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:53:59 2014 + CARBON 6.0 2.1046914535 -0.2039373935 0.2985652798 + CARBON 6.0 0.7633590905 2.0678988040 -0.6012159869 + CARBON 6.0 2.8230060185 0.9551005845 0.0192141631 + CARBON 6.0 2.1487719356 2.0972974306 -0.4337407183 + CARBON 6.0 -3.6544622905 0.9917150985 -0.0989779558 + CARBON 6.0 0.7038980116 -0.2568789649 0.1378006796 + CARBON 6.0 0.0471369036 0.9021958385 -0.3209933626 + OXYGEN 8.0 0.6766351605 -2.5367689322 0.9033090387 + OXYGEN 8.0 -1.9295563974 1.2853213390 1.6107360218 + OXYGEN 8.0 -1.3057811559 -1.5946095707 0.3051652713 + CARBON 6.0 0.0624761504 -1.5447797490 0.4801700725 + CARBON 6.0 -2.2648726697 1.0897290201 0.4482016911 + OXYGEN 8.0 -1.3353117399 0.9252732087 -0.5946529756 + HYDROGEN 1.0 -1.6213821332 -2.4865753008 0.5702314742 + HYDROGEN 1.0 2.5960912416 -1.1024932650 0.6536068795 + HYDROGEN 1.0 0.2164716891 2.9328013381 -0.9581482147 + HYDROGEN 1.0 3.8989816967 0.9732396166 0.1543608806 + HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380181 + HYDROGEN 1.0 -3.7735598061 0.0251807594 -0.5995133582 + HYDROGEN 1.0 -4.3814988433 1.1010803696 0.7049635756 + HYDROGEN 1.0 -3.8153651602 1.7601941059 -0.8631106525 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:33:27 2014 C9H8O4 -E(R-B3LYP)= -648.1461712874, E(NUC)= 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3.6220493334E-04 -7.9196539623E-04 -1.0399932575E-03 $END -------------------- DATA FROM NSERCH= 7 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1050429595 -0.2059382207 0.2932901528 - CARBON 6.0 0.7685542075 2.0719153114 -0.5989369818 - CARBON 6.0 2.8267248928 0.9512372125 0.0127107765 - CARBON 6.0 2.1549176293 2.0964573764 -0.4359977670 - CARBON 6.0 -3.6551640706 0.9867125148 -0.1069042126 - CARBON 6.0 0.7041364548 -0.2536526211 0.1373444320 - CARBON 6.0 0.0500266090 0.9076753893 -0.3196886875 - OXYGEN 8.0 0.6740600584 -2.5339970555 0.9005670152 - OXYGEN 8.0 -1.9357387692 1.2635921543 1.6115451698 - OXYGEN 8.0 -1.3102801360 -1.5857101059 0.3227867926 - CARBON 6.0 0.0599563967 -1.5397461010 0.4845952863 - CARBON 6.0 -2.2668638038 1.0825474355 0.4459003307 - OXYGEN 8.0 -1.3332471808 0.9366701373 -0.5965004610 - HYDROGEN 1.0 -1.6267769748 -2.4762326230 0.5916290818 - HYDROGEN 1.0 2.5984570910 -1.1042291475 0.6456535572 - HYDROGEN 1.0 0.2255438180 2.9402161938 -0.9531819921 - HYDROGEN 1.0 3.9032073703 0.9650136722 0.1440353463 - HYDROGEN 1.0 2.7071663171 3.0038915300 -0.6576157842 - HYDROGEN 1.0 -3.7694980698 0.0258064232 -0.6191919151 - HYDROGEN 1.0 -4.3847382985 1.0830728203 0.6964272300 - HYDROGEN 1.0 -3.8165213323 1.7646337680 -0.8613026976 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:56:58 2014 + CARBON 6.0 2.1050429596 -0.2059382207 0.2932901529 + CARBON 6.0 0.7685542074 2.0719153113 -0.5989369819 + CARBON 6.0 2.8267248927 0.9512372126 0.0127107767 + CARBON 6.0 2.1549176291 2.0964573764 -0.4359977669 + CARBON 6.0 -3.6551640706 0.9867125147 -0.1069042124 + CARBON 6.0 0.7041364549 -0.2536526213 0.1373444320 + CARBON 6.0 0.0500266089 0.9076753891 -0.3196886875 + OXYGEN 8.0 0.6740600585 -2.5339970557 0.9005670152 + OXYGEN 8.0 -1.9357387692 1.2635921554 1.6115451698 + OXYGEN 8.0 -1.3102801359 -1.5857101062 0.3227867921 + CARBON 6.0 0.0599563968 -1.5397461012 0.4845952861 + CARBON 6.0 -2.2668638038 1.0825474358 0.4459003308 + OXYGEN 8.0 -1.3332471808 0.9366701370 -0.5965004608 + HYDROGEN 1.0 -1.6267769747 -2.4762326234 0.5916290810 + HYDROGEN 1.0 2.5984570911 -1.1042291474 0.6456535574 + HYDROGEN 1.0 0.2255438178 2.9402161936 -0.9531819922 + HYDROGEN 1.0 3.9032073703 0.9650136724 0.1440353465 + HYDROGEN 1.0 2.7071663169 3.0038915301 -0.6576157840 + HYDROGEN 1.0 -3.7694980698 0.0258064228 -0.6191919143 + HYDROGEN 1.0 -4.3847382985 1.0830728206 0.6964272302 + HYDROGEN 1.0 -3.8165213324 1.7646337674 -0.8613026979 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:35:40 2014 C9H8O4 -E(R-B3LYP)= -648.1462251937, E(NUC)= 776.6352884863, 13 ITERS +E(R-B3LYP)= -648.1462251937, E(NUC)= 776.6352884768, 13 ITERS $VEC - 1 1 4.51821837E-06-1.29078686E-04 3.42069381E-04 3.09095860E-04-6.22972065E-05 - 1 2-6.32442246E-03 9.74848402E-04-1.87893108E-03 7.43865917E-04-1.35217078E-05 - 1 3-1.13449654E-04 8.85043505E-05 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1.14803894E-03-6.12897476E-03-1.26900732E-04-1.19004757E-03 +47 26-2.45600613E-03-2.91865226E-03 1.63785920E-02 1.05926887E-02-1.12495093E-03 +47 27 7.14302713E-03 1.08939470E-02 1.25732561E-02 $END $GRAD E= -648.1462251937 GMAX= 0.0031320 GRMS= 0.0006716 -CARBON 6. 6.3293476077E-04 6.3927789581E-05 -5.6702428553E-04 -CARBON 6. 6.0138937406E-04 5.3894657540E-04 8.8575212052E-04 -CARBON 6. -1.1015903774E-04 -3.9758523368E-04 5.5158206121E-05 -CARBON 6. -2.8964985816E-04 6.0567372404E-05 -1.0561772498E-04 -CARBON 6. -1.1317616695E-03 4.5378216152E-04 3.1320101234E-03 -CARBON 6. 2.3973509593E-04 6.8483439298E-05 -3.8770090290E-04 -CARBON 6. 9.4344895551E-05 5.6028026223E-04 1.1363318930E-04 -OXYGEN 8. 7.8436829062E-05 -1.5509517423E-04 5.9955855874E-04 -OXYGEN 8. 7.4763522668E-05 -5.0920198003E-04 -9.9329429184E-05 -OXYGEN 8. -4.2751689159E-04 1.9664155179E-04 4.0064646880E-04 -CARBON 6. 1.3250768606E-04 3.1170541937E-04 -5.4627942006E-04 -CARBON 6. -2.1512715905E-04 1.7114118638E-03 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9.4344901867E-05 5.6028026183E-04 1.1363318322E-04 +OXYGEN 8. 7.8436862799E-05 -1.5509520614E-04 5.9955858676E-04 +OXYGEN 8. 7.4763520709E-05 -5.0920197199E-04 -9.9329423536E-05 +OXYGEN 8. -4.2751691347E-04 1.9664157493E-04 4.0064647227E-04 +CARBON 6. 1.3250766911E-04 3.1170543596E-04 -5.4627946888E-04 +CARBON 6. -2.1512715015E-04 1.7114118682E-03 -4.7672334457E-04 +OXYGEN 8. -8.1997015959E-05 -2.2918612060E-03 -2.6266839274E-04 +HYDROGEN 1. -9.1325582946E-05 -2.8643454417E-04 -1.8592651887E-04 +HYDROGEN 1. -2.3002158298E-04 -1.1427181230E-04 2.3494548044E-05 +HYDROGEN 1. -1.5072051227E-04 -9.1122982262E-05 -8.1845038280E-05 +HYDROGEN 1. -4.3262881707E-06 1.2857786821E-04 1.0168688872E-04 +HYDROGEN 1. 3.6454281591E-05 -4.0978166459E-05 -8.2418875342E-05 +HYDROGEN 1. 4.0960063613E-04 5.1277856929E-04 -1.2947035954E-03 +HYDROGEN 1. 4.4404995790E-05 -2.8201187721E-06 -1.8740511816E-04 +HYDROGEN 1. 3.8803350229E-04 -7.1773168132E-04 -1.0342974289E-03 $END -------------------- DATA FROM NSERCH= 8 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1037662172 -0.2072772424 0.2904566621 - CARBON 6.0 0.7747572512 2.0761392076 -0.5991966747 - CARBON 6.0 2.8301884758 0.9473453294 0.0072787036 - CARBON 6.0 2.1623048419 2.0951666167 -0.4396322607 - CARBON 6.0 -3.6537852959 0.9743279570 -0.1134181424 - CARBON 6.0 0.7033652031 -0.2492426133 0.1378413078 - CARBON 6.0 0.0535130554 0.9146347389 -0.3191854572 - OXYGEN 8.0 0.6681625259 -2.5307751645 0.8977977524 - OXYGEN 8.0 -1.9396426820 1.2402378991 1.6128519059 - OXYGEN 8.0 -1.3164477431 -1.5724118302 0.3378573324 - CARBON 6.0 0.0551228872 -1.5329819938 0.4896389502 - CARBON 6.0 -2.2664582832 1.0724966645 0.4439292721 - OXYGEN 8.0 -1.3302309345 0.9501192286 -0.5987573097 - HYDROGEN 1.0 -1.6361667152 -2.4603323650 0.6104037757 - HYDROGEN 1.0 2.6006710481 -1.1039818343 0.6413679769 - HYDROGEN 1.0 0.2377892999 2.9485402222 -0.9520818071 - HYDROGEN 1.0 3.9070512285 0.9552235544 0.1355700937 - HYDROGEN 1.0 2.7181285713 3.0001632085 -0.6621837608 - HYDROGEN 1.0 -3.7640524725 0.0169684026 -0.6325748128 - HYDROGEN 1.0 -4.3823904747 1.0551977995 0.6930351913 - HYDROGEN 1.0 -3.8224982711 1.7639894750 -0.8533837637 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:59:57 2014 + CARBON 6.0 2.1037662173 -0.2072772424 0.2904566621 + CARBON 6.0 0.7747572513 2.0761392077 -0.5991966747 + CARBON 6.0 2.8301884759 0.9473453294 0.0072787035 + CARBON 6.0 2.1623048421 2.0951666166 -0.4396322607 + CARBON 6.0 -3.6537852959 0.9743279564 -0.1134181425 + CARBON 6.0 0.7033652032 -0.2492426132 0.1378413078 + CARBON 6.0 0.0535130555 0.9146347390 -0.3191854571 + OXYGEN 8.0 0.6681625257 -2.5307751646 0.8977977523 + OXYGEN 8.0 -1.9396426822 1.2402378989 1.6128519059 + OXYGEN 8.0 -1.3164477432 -1.5724118297 0.3378573326 + CARBON 6.0 0.0551228871 -1.5329819937 0.4896389502 + CARBON 6.0 -2.2664582832 1.0724966643 0.4439292721 + OXYGEN 8.0 -1.3302309344 0.9501192289 -0.5987573096 + HYDROGEN 1.0 -1.6361667155 -2.4603323644 0.6104037759 + HYDROGEN 1.0 2.6006710483 -1.1039818343 0.6413679767 + HYDROGEN 1.0 0.2377893002 2.9485402224 -0.9520818071 + HYDROGEN 1.0 3.9070512286 0.9552235542 0.1355700935 + HYDROGEN 1.0 2.7181285715 3.0001632084 -0.6621837608 + HYDROGEN 1.0 -3.7640524724 0.0169684019 -0.6325748127 + HYDROGEN 1.0 -4.3823904746 1.0551977987 0.6930351913 + HYDROGEN 1.0 -3.8224982714 1.7639894746 -0.8533837635 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:37:53 2014 C9H8O4 -E(R-B3LYP)= -648.1462895633, E(NUC)= 776.9071959568, 13 ITERS +E(R-B3LYP)= -648.1462895633, E(NUC)= 776.9071959608, 13 ITERS $VEC - 1 1 4.12820605E-06-1.32036477E-04 3.41782566E-04 3.08399554E-04-6.42370904E-05 - 1 2-6.29759147E-03 9.64024453E-04-1.87633779E-03 7.48335866E-04-1.34302212E-05 - 1 3-1.11848616E-04 8.76668978E-05 4.80675616E-05-7.65062480E-06 1.88428365E-03 - 1 4-1.88497407E-03-6.89813856E-04-1.59646029E-05-4.13368267E-05-3.35853713E-04 - 1 5 1.83068010E-05-5.37232484E-05 2.16894800E-05 3.50060117E-03-1.90082689E-03 - 1 6-5.49289690E-04-6.91429865E-05 4.59121113E-06 4.96045601E-05-8.74263778E-05 - 1 7 2.21238973E-05-1.71816109E-05-1.88727299E-04-1.45104537E-04 1.03503038E-03 - 1 8-3.41388115E-04 9.82174727E-06 9.14982723E-05 3.95019388E-06-2.63106239E-05 - 1 9 1.10278665E-05-3.31615223E-04-2.36958590E-04 2.35967990E-04-3.59007761E-05 + 1 1 4.12820604E-06-1.32036477E-04 3.41782565E-04 3.08399554E-04-6.42370903E-05 + 1 2-6.29759147E-03 9.64024452E-04-1.87633779E-03 7.48335866E-04-1.34302212E-05 + 1 3-1.11848616E-04 8.76668978E-05 4.80675616E-05-7.65062481E-06 1.88428365E-03 + 1 4-1.88497407E-03-6.89813856E-04-1.59646028E-05-4.13368267E-05-3.35853713E-04 + 1 5 1.83068010E-05-5.37232484E-05 2.16894799E-05 3.50060117E-03-1.90082688E-03 + 1 6-5.49289690E-04-6.91429862E-05 4.59121114E-06 4.96045602E-05-8.74263777E-05 + 1 7 2.21238972E-05-1.71816108E-05-1.88727299E-04-1.45104536E-04 1.03503038E-03 + 1 8-3.41388115E-04 9.82174728E-06 9.14982724E-05 3.95019385E-06-2.63106239E-05 + 1 9 1.10278665E-05-3.31615223E-04-2.36958590E-04 2.35967991E-04-3.59007765E-05 1 10 2.73336160E-05 1.81537823E-04-2.77043818E-04 2.68186698E-04-1.14710104E-04 - 1 11-2.10135389E-03 8.22830923E-03-5.92766026E-03 2.88789061E-03-3.50798415E-05 - 1 12-2.31180244E-04 4.41434879E-05-2.69577910E-05 3.66400048E-06 5.94864776E-03 - 1 13 1.32854133E-03-5.44243816E-03 1.94063092E-03-7.98823113E-04-7.41093795E-04 - 1 14-2.33313305E-05-1.52133151E-04 4.98891802E-05 3.82775743E-03 1.34890836E-03 - 1 15 1.81912242E-03-4.62480158E-04 1.68659695E-04 1.66381557E-04 4.46018362E-05 - 1 16-7.04844159E-05-2.31315333E-05-4.47876661E-04-1.74036056E-04 3.16762919E-04 - 1 17 2.20132650E-04 9.95153671E-01 3.01817522E-02 1.49254051E-03-1.32926016E-03 - 1 18 6.72666775E-04-2.29515226E-02-5.96178381E-03 1.45330876E-03-1.30682356E-03 - 1 19 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6.72666774E-04-2.29515226E-02-5.96178381E-03 1.45330876E-03-1.30682356E-03 + 1 19 3.76609136E-05-4.42354897E-05-1.34818439E-04 5.88833350E-05-3.41486240E-05 + 1 20 5.36755467E-03-1.34855022E-02 7.71209540E-04-1.83114888E-03-1.20899254E-05 + 1 21-2.16083267E-04-3.58647485E-05 1.29364172E-04 5.45954632E-05 1.13020775E-03 + 1 22 2.98758415E-04-4.57584170E-04-2.58289716E-04-9.77085541E-04 2.68397686E-06 + 1 23-3.44375107E-05 2.41804102E-06-6.62897733E-06-4.22850901E-04 2.27501716E-04 1 24 5.70267699E-04-3.37586758E-04 7.40348057E-04 1.59488441E-03-9.13601709E-05 - 1 25-9.85956824E-05-1.29070719E-04-1.93990518E-04 2.87366043E-05 4.91565331E-04 - 1 26-9.42275676E-05-2.45442223E-04 7.24491659E-05 9.28611401E-06 5.47358275E-06 - 1 27 1.27419101E-05 5.90608123E-06-8.44656355E-05 - 2 1 3.33880869E-05 1.06972208E-04 3.08517739E-04-8.97953732E-05 5.60460100E-05 + 1 25-9.85956825E-05-1.29070719E-04-1.93990518E-04 2.87366042E-05 4.91565331E-04 + 1 26-9.42275676E-05-2.45442223E-04 7.24491660E-05 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14-1.94834943E-02 1.42891197E-02 5.25819797E-02 2.26203033E-03-1.43550999E-02 +47 10-2.28206253E-03 7.94755824E-03 5.89156148E-03-3.31524816E-02-1.19123500E-01 +47 11 4.76951896E-03 3.36344099E-03-3.66623492E-02-9.54929855E-02-3.21408738E-03 +47 12 1.42564596E-02 2.03004447E-02-9.46188409E-02-2.76909890E-01-5.68128561E-03 +47 13 4.72188810E-02-5.04742526E-02-1.70954074E-01-1.01207063E-04 2.00495606E-04 +47 14-1.94834943E-02 1.42891197E-02 5.25819797E-02 2.26203032E-03-1.43550999E-02 47 15 1.20470712E-02 4.07805595E-02-3.34824746E-03 1.22814782E-02-1.66707439E-01 -47 16-2.88494010E-02 1.00096949E-01-1.56896153E-02-1.15843813E-01-2.34081435E-02 +47 16-2.88494011E-02 1.00096949E-01-1.56896154E-02-1.15843813E-01-2.34081436E-02 47 17 7.52889111E-02-2.08136573E-03 5.55232510E-03-1.19874461E-02 1.91745015E-02 -47 18 1.70595434E-02 6.62975780E-03-9.24263949E-03 1.19420092E-02 1.39550322E-02 -47 19 3.36638687E-04 9.10407148E-04 2.64347114E-03-4.94227632E-03-1.18329141E-02 -47 20-8.57600598E-03-3.09344114E-03-4.21095277E-04 2.90661270E-03-9.72884127E-03 -47 21 2.84463560E-02 7.33450182E-02-2.68501250E-04-5.93254015E-02 3.95256678E-02 -47 22-2.88667390E-02 7.66448369E-03 3.91607346E-02 1.67794716E-02-4.41401725E-02 -47 23 1.98389848E-02 1.10352994E-01 2.27026740E-01-2.01569633E-02 8.57498263E-03 -47 24 8.74247605E-02 1.87543516E-01-4.74627098E-03-3.22541390E-03 2.64179311E-03 -47 25 1.01294756E-03 1.28553113E-03-5.48214375E-03-1.29148512E-04-1.17711273E-03 -47 26-2.59835325E-03-3.09583151E-03 1.66594709E-02 1.07077957E-02-1.41599927E-03 -47 27 6.93149913E-03 1.08395918E-02 1.31421761E-02 +47 18 1.70595433E-02 6.62975781E-03-9.24263948E-03 1.19420092E-02 1.39550322E-02 +47 19 3.36638688E-04 9.10407145E-04 2.64347114E-03-4.94227633E-03-1.18329141E-02 +47 20-8.57600596E-03-3.09344113E-03-4.21095269E-04 2.90661269E-03-9.72884127E-03 +47 21 2.84463560E-02 7.33450182E-02-2.68501225E-04-5.93254015E-02 3.95256678E-02 +47 22-2.88667390E-02 7.66448368E-03 3.91607347E-02 1.67794716E-02-4.41401725E-02 +47 23 1.98389848E-02 1.10352994E-01 2.27026740E-01-2.01569632E-02 8.57498260E-03 +47 24 8.74247606E-02 1.87543516E-01-4.74627099E-03-3.22541390E-03 2.64179312E-03 +47 25 1.01294757E-03 1.28553113E-03-5.48214374E-03-1.29148510E-04-1.17711272E-03 +47 26-2.59835326E-03-3.09583151E-03 1.66594709E-02 1.07077957E-02-1.41599928E-03 +47 27 6.93149912E-03 1.08395918E-02 1.31421762E-02 $END $GRAD E= -648.1462895633 GMAX= 0.0017667 GRMS= 0.0005447 -CARBON 6. -9.4056918018E-04 -9.3371682780E-04 -4.0956207685E-04 -CARBON 6. -7.1674459160E-04 1.6453021863E-04 9.5504697205E-04 -CARBON 6. 3.2197332175E-04 -6.2009576003E-05 4.5456845774E-05 -CARBON 6. -7.4570436591E-05 1.7564954977E-04 -1.9745207249E-04 -CARBON 6. -9.8113233132E-04 2.6095823414E-04 1.3717365200E-03 -CARBON 6. 7.7443536658E-04 7.0323457643E-04 -7.5477521905E-04 -CARBON 6. 1.2653378560E-03 3.7008929830E-04 3.6344380505E-04 -OXYGEN 8. 8.3709727828E-05 -2.4281574637E-05 2.8618451644E-04 -OXYGEN 8. 8.0769961054E-05 -4.8663670871E-04 1.6538565675E-04 -OXYGEN 8. -5.3044192604E-04 -2.5602467347E-05 4.9223061868E-04 -CARBON 6. -3.5756411940E-05 -2.4224363554E-05 1.7300068096E-04 -CARBON 6. 2.2458928418E-04 1.4599671859E-03 -3.0165971011E-04 -OXYGEN 8. -7.1917478405E-04 -1.7667196711E-03 -6.7713256331E-04 -HYDROGEN 1. -5.2299172028E-05 -8.5766843677E-05 -2.0623267381E-04 -HYDROGEN 1. 4.4299769600E-04 3.2629377694E-04 -7.4393319413E-05 -HYDROGEN 1. 2.9009025026E-04 1.1717730881E-04 -4.2485367037E-05 -HYDROGEN 1. -2.4673449489E-05 5.0004835838E-05 9.6830428695E-05 -HYDROGEN 1. 1.1013990415E-04 -9.5683262652E-05 -4.8617943984E-05 -HYDROGEN 1. 1.7657263270E-04 2.3058759561E-04 -6.0977875126E-04 -HYDROGEN 1. 6.7481761026E-05 -4.7196640150E-05 -9.7405722571E-05 -HYDROGEN 1. 2.3726453428E-04 -3.0665463910E-04 -5.2982062978E-04 +CARBON 6. -9.4056923210E-04 -9.3371686270E-04 -4.0956206725E-04 +CARBON 6. -7.1674464434E-04 1.6453020222E-04 9.5504697027E-04 +CARBON 6. 3.2197333158E-04 -6.2009563106E-05 4.5456843713E-05 +CARBON 6. -7.4570424509E-05 1.7564955321E-04 -1.9745207349E-04 +CARBON 6. -9.8113232580E-04 2.6095822245E-04 1.3717364426E-03 +CARBON 6. 7.7443537481E-04 7.0323461300E-04 -7.5477522849E-04 +CARBON 6. 1.2653379090E-03 3.7008928381E-04 3.6344380936E-04 +OXYGEN 8. 8.3709741168E-05 -2.4281606110E-05 2.8618453094E-04 +OXYGEN 8. 8.0769967417E-05 -4.8663670323E-04 1.6538567486E-04 +OXYGEN 8. -5.3044192067E-04 -2.5602443848E-05 4.9223061845E-04 +CARBON 6. -3.5756435823E-05 -2.4224382371E-05 1.7300067458E-04 +CARBON 6. 2.2458928921E-04 1.4599671742E-03 -3.0165971636E-04 +OXYGEN 8. -7.1917482044E-04 -1.7667196574E-03 -6.7713256007E-04 +HYDROGEN 1. -5.2299165046E-05 -8.5766835537E-05 -2.0623267590E-04 +HYDROGEN 1. 4.4299772272E-04 3.2629379624E-04 -7.4393323228E-05 +HYDROGEN 1. 2.9009026900E-04 1.1717731596E-04 -4.2485366058E-05 +HYDROGEN 1. -2.4673450368E-05 5.0004832249E-05 9.6830428345E-05 +HYDROGEN 1. 1.1013990728E-04 -9.5683263928E-05 -4.8617942299E-05 +HYDROGEN 1. 1.7657262293E-04 2.3058758425E-04 -6.0977872101E-04 +HYDROGEN 1. 6.7481760498E-05 -4.7196642566E-05 -9.7405717848E-05 +HYDROGEN 1. 2.3726452707E-04 -3.0665462155E-04 -5.2982060598E-04 $END -------------------- DATA FROM NSERCH= 9 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1021751043 -0.2067476843 0.2926380286 - CARBON 6.0 0.7776775750 2.0769326729 -0.6019576890 - CARBON 6.0 2.8310230884 0.9462023116 0.0074797877 + CARBON 6.0 2.1021751044 -0.2067476843 0.2926380284 + CARBON 6.0 0.7776775750 2.0769326730 -0.6019576889 + CARBON 6.0 2.8310230884 0.9462023115 0.0074797876 CARBON 6.0 2.1655156639 2.0940658601 -0.4418924584 - CARBON 6.0 -3.6524496969 0.9651539581 -0.1127156526 - CARBON 6.0 0.7020337230 -0.2472419286 0.1390655459 - CARBON 6.0 0.0544132816 0.9176004571 -0.3198109159 - OXYGEN 8.0 0.6642261349 -2.5293619937 0.8966869513 - OXYGEN 8.0 -1.9390051791 1.2350430089 1.6129978390 - OXYGEN 8.0 -1.3185388865 -1.5680058695 0.3384112601 - CARBON 6.0 0.0525364207 -1.5301781791 0.4910326623 - CARBON 6.0 -2.2651220715 1.0684929224 0.4439411394 - OXYGEN 8.0 -1.3288903871 0.9560256081 -0.5992690938 - HYDROGEN 1.0 -1.6400013413 -2.4549782020 0.6119402501 - HYDROGEN 1.0 2.5988289850 -1.1031510111 0.6447142396 - HYDROGEN 1.0 0.2430002079 2.9502618161 -0.9559061990 - HYDROGEN 1.0 3.9078766315 0.9514371528 0.1359067921 + CARBON 6.0 -3.6524496969 0.9651539578 -0.1127156527 + CARBON 6.0 0.7020337231 -0.2472419286 0.1390655459 + CARBON 6.0 0.0544132817 0.9176004571 -0.3198109159 + OXYGEN 8.0 0.6642261348 -2.5293619937 0.8966869512 + OXYGEN 8.0 -1.9390051792 1.2350430089 1.6129978390 + OXYGEN 8.0 -1.3185388866 -1.5680058692 0.3384112603 + CARBON 6.0 0.0525364206 -1.5301781790 0.4910326622 + CARBON 6.0 -2.2651220715 1.0684929223 0.4439411394 + OXYGEN 8.0 -1.3288903870 0.9560256080 -0.5992690938 + HYDROGEN 1.0 -1.6400013416 -2.4549782016 0.6119402503 + HYDROGEN 1.0 2.5988289851 -1.1031510112 0.6447142394 + HYDROGEN 1.0 0.2430002079 2.9502618162 -0.9559061988 + HYDROGEN 1.0 3.9078766316 0.9514371527 0.1359067919 HYDROGEN 1.0 2.7225911772 2.9979862852 -0.6656977242 - HYDROGEN 1.0 -3.7620703042 0.0064728478 -0.6289006372 - HYDROGEN 1.0 -4.3778804948 1.0405596378 0.6977683594 - HYDROGEN 1.0 -3.8294207075 1.7588839546 -0.8458385877 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:02:56 2014 + HYDROGEN 1.0 -3.7620703040 0.0064728475 -0.6289006373 + HYDROGEN 1.0 -4.3778804949 1.0405596375 0.6977683592 + HYDROGEN 1.0 -3.8294207074 1.7588839542 -0.8458385880 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:40:06 2014 C9H8O4 -E(R-B3LYP)= -648.1463239912, E(NUC)= 777.1211980515, 13 ITERS +E(R-B3LYP)= -648.1463239912, E(NUC)= 777.1211980616, 13 ITERS $VEC - 1 1 3.88997838E-06-1.33700830E-04 3.42048394E-04 3.08176855E-04-6.46429486E-05 - 1 2-6.27949120E-03 9.46410519E-04-1.87891052E-03 7.52773475E-04-1.34326157E-05 + 1 1 3.88997839E-06-1.33700830E-04 3.42048394E-04 3.08176854E-04-6.46429486E-05 + 1 2-6.27949120E-03 9.46410520E-04-1.87891052E-03 7.52773475E-04-1.34326157E-05 1 3-1.11694801E-04 8.73010683E-05 4.76353289E-05-7.85039536E-06 1.88827136E-03 - 1 4-1.88797882E-03-6.84471308E-04-1.50549362E-05-4.13161183E-05-3.35530401E-04 + 1 4-1.88797882E-03-6.84471308E-04-1.50549363E-05-4.13161183E-05-3.35530401E-04 1 5 1.79329773E-05-5.36146101E-05 2.15976524E-05 3.50000712E-03-1.89744810E-03 - 1 6-5.49621425E-04-6.65974708E-05 4.57105950E-06 4.96229978E-05-8.74655241E-05 - 1 7 2.21174529E-05-1.72068046E-05-1.85206667E-04-1.41953681E-04 1.03228894E-03 - 1 8-3.43121560E-04 1.01176178E-05 9.36297093E-05 3.22840932E-06-2.71053820E-05 - 1 9 1.15851233E-05-3.42825843E-04-2.41949693E-04 2.44845059E-04-4.28025003E-05 + 1 6-5.49621425E-04-6.65974709E-05 4.57105950E-06 4.96229978E-05-8.74655241E-05 + 1 7 2.21174529E-05-1.72068046E-05-1.85206666E-04-1.41953681E-04 1.03228894E-03 + 1 8-3.43121560E-04 1.01176179E-05 9.36297095E-05 3.22840931E-06-2.71053820E-05 + 1 9 1.15851233E-05-3.42825843E-04-2.41949693E-04 2.44845059E-04-4.28025004E-05 1 10 2.75056927E-05 1.82715534E-04-2.75345593E-04 2.68543820E-04-1.14944632E-04 1 11-2.12325621E-03 8.20479702E-03-5.93280359E-03 2.89273796E-03-3.50489028E-05 - 1 12-2.30456182E-04 4.30408552E-05-2.67084335E-05 3.35394636E-06 5.93804458E-03 - 1 13 1.32402443E-03-5.44562451E-03 1.95266917E-03-7.98453585E-04-7.42674880E-04 - 1 14-2.32869760E-05-1.52444425E-04 4.88670542E-05 3.83405143E-03 1.34981466E-03 + 1 12-2.30456182E-04 4.30408552E-05-2.67084335E-05 3.35394634E-06 5.93804458E-03 + 1 13 1.32402443E-03-5.44562451E-03 1.95266917E-03-7.98453586E-04-7.42674880E-04 + 1 14-2.32869760E-05-1.52444425E-04 4.88670543E-05 3.83405143E-03 1.34981466E-03 1 15 1.82106694E-03-4.54960150E-04 1.71592514E-04 1.70917877E-04 4.50267999E-05 - 1 16-7.09140061E-05-2.34830381E-05-4.66633073E-04-1.76464391E-04 3.22301138E-04 + 1 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17-2.80869151E-03 7.27910768E-04-1.66922384E-03-2.78039244E-03-2.44709159E-03 +46 18-7.37236036E-03-4.55410236E-03-2.09827346E-03-2.54248964E-04-4.89702490E-03 +46 19-5.67669792E-04 2.07460438E-03 1.65922892E-03 7.64616380E-04-8.65765993E-03 +46 20-1.69765831E-03-5.12437273E-04-9.03497753E-03-1.67781740E-02 3.03298270E-03 +46 21-7.60545361E-03-6.09654326E-03 1.24500878E-02 1.22685620E-02-9.64348799E-03 +46 22-1.27266494E-02-6.17433954E-05 9.72516702E-03-4.29612906E-03 8.62812416E-03 +46 23-1.17178792E-02-4.37088911E-02-7.44532134E-03 2.75139278E-02-1.06783261E-02 +46 24-3.12531580E-02-4.06298787E-03 1.45828694E-03 2.62323252E-03-3.78179860E-04 +46 25-6.96450048E-04 4.00677322E-04-5.28949485E-04-6.89867362E-04-5.10907722E-04 +46 26 2.70296161E-03 3.26544280E-03 4.04155919E-03 1.08616446E-02-1.42024007E-03 +46 27 3.61315081E-03 1.10309883E-03-1.74927959E-03 +47 1 4.29245246E-04-4.28048711E-04-1.93691462E-02 5.83579441E-02 1.88907272E-01 +47 2 3.35801185E-03-1.46751971E-02 4.49875194E-02 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1.99509567E-02-9.55524230E-02-2.76654472E-01-5.78636183E-03 +47 10-2.34510809E-03 8.07151941E-03 5.87599342E-03-3.27452831E-02-1.19185571E-01 +47 11 5.05336943E-03 3.32047176E-03-3.63407326E-02-9.55615647E-02-3.17365352E-03 +47 12 1.41412501E-02 1.99509567E-02-9.55524230E-02-2.76654472E-01-5.78636185E-03 47 13 4.71774696E-02-5.07406859E-02-1.70870920E-01-1.05516576E-04 2.29076489E-04 47 14-1.88533189E-02 1.45819715E-02 5.25756175E-02 2.20819520E-03-1.38871080E-02 -47 15 1.22206304E-02 4.07850969E-02-3.32826413E-03 1.22222725E-02-1.64970295E-01 +47 15 1.22206304E-02 4.07850970E-02-3.32826413E-03 1.22222725E-02-1.64970295E-01 47 16-3.23010303E-02 1.00137419E-01-1.58507455E-02-1.14631860E-01-2.59482561E-02 -47 17 7.53584693E-02-2.11079250E-03 5.60492711E-03-1.16794144E-02 1.90827950E-02 +47 17 7.53584693E-02-2.11079250E-03 5.60492712E-03-1.16794144E-02 1.90827950E-02 47 18 1.68199654E-02 6.89028769E-03-9.00821063E-03 1.18895999E-02 1.38284463E-02 -47 19 3.86632035E-04 7.70575398E-04 2.56571261E-03-5.17804740E-03-1.18698787E-02 -47 20-8.67985097E-03-2.94172951E-03-4.46702436E-04 2.92997986E-03-9.74086200E-03 -47 21 2.84296921E-02 7.28214763E-02 3.44004578E-04-5.92865400E-02 3.96812142E-02 -47 22-2.83882625E-02 7.47070465E-03 3.91357918E-02 1.67452611E-02-4.40063786E-02 -47 23 2.02639960E-02 1.12708657E-01 2.26678298E-01-2.03278635E-02 8.95746627E-03 -47 24 8.91858075E-02 1.87145654E-01-4.81483447E-03-3.32963159E-03 2.69323843E-03 -47 25 1.15254593E-03 1.24548234E-03-5.38922017E-03-4.03311486E-05-1.07773149E-03 +47 19 3.86632033E-04 7.70575402E-04 2.56571261E-03-5.17804739E-03-1.18698787E-02 +47 20-8.67985094E-03-2.94172951E-03-4.46702427E-04 2.92997986E-03-9.74086200E-03 +47 21 2.84296921E-02 7.28214763E-02 3.44004579E-04-5.92865399E-02 3.96812142E-02 +47 22-2.83882626E-02 7.47070465E-03 3.91357918E-02 1.67452611E-02-4.40063786E-02 +47 23 2.02639960E-02 1.12708657E-01 2.26678298E-01-2.03278634E-02 8.95746624E-03 +47 24 8.91858074E-02 1.87145654E-01-4.81483447E-03-3.32963159E-03 2.69323843E-03 +47 25 1.15254593E-03 1.24548234E-03-5.38922016E-03-4.03311509E-05-1.07773149E-03 47 26-2.80523326E-03-3.35488627E-03 1.66559061E-02 1.06920212E-02-1.62827544E-03 -47 27 6.60120776E-03 1.07514186E-02 1.33339306E-02 +47 27 6.60120776E-03 1.07514187E-02 1.33339307E-02 $END $GRAD E= -648.1463239912 GMAX= 0.0014855 GRMS= 0.0004868 -CARBON 6. -1.2732976717E-03 -1.0328557758E-03 -2.8724883126E-04 -CARBON 6. -1.1313264489E-03 -5.2736819991E-05 8.7158056584E-04 -CARBON 6. 3.8153207900E-04 2.0345252604E-04 -1.8175045163E-05 -CARBON 6. 1.6839054733E-04 8.9277058812E-05 -1.4359758774E-04 -CARBON 6. -4.0383694493E-04 1.6267167903E-04 -2.2061691555E-04 -CARBON 6. 6.5986119090E-04 4.5672222007E-04 -8.3416838399E-04 -CARBON 6. 1.1994952436E-03 5.8317501684E-04 3.2012706803E-04 -OXYGEN 8. -2.0373116514E-04 3.0302588695E-04 -6.6217875276E-05 -OXYGEN 8. -2.6849374299E-05 -4.3054151038E-04 -1.9399998356E-04 -OXYGEN 8. -9.8180157271E-05 -4.7517922025E-05 3.9798563912E-04 -CARBON 6. -6.7265568668E-05 -2.8853475991E-04 6.6753755912E-04 -CARBON 6. 4.4384575378E-04 1.2090912440E-03 1.4394419119E-04 -OXYGEN 8. -6.7675847726E-04 -1.4854770685E-03 -5.2502036095E-04 -HYDROGEN 1. -6.2210580277E-05 -7.2469539829E-05 -1.4553905435E-04 -HYDROGEN 1. 5.7761836433E-04 3.8283548542E-04 -9.3438440688E-05 -HYDROGEN 1. 3.8497276830E-04 1.6230407621E-04 -1.7743917426E-05 -HYDROGEN 1. -2.5636226317E-05 -2.1414863477E-05 7.7430532786E-05 -HYDROGEN 1. 9.2231785092E-05 -7.6949221610E-05 -2.9053306939E-05 -HYDROGEN 1. -1.8690737809E-05 -1.5548593579E-05 4.4777916957E-05 -HYDROGEN 1. 4.0113235646E-05 -7.2299983407E-05 2.2641996530E-05 -HYDROGEN 1. 3.9722387616E-05 4.3790874009E-05 2.8794228183E-05 +CARBON 6. -1.2732976761E-03 -1.0328557774E-03 -2.8724883344E-04 +CARBON 6. -1.1313264470E-03 -5.2736818365E-05 8.7158057069E-04 +CARBON 6. 3.8153208205E-04 2.0345252462E-04 -1.8175044072E-05 +CARBON 6. 1.6839054170E-04 8.9277064806E-05 -1.4359759354E-04 +CARBON 6. -4.0383695832E-04 1.6267168039E-04 -2.2061689386E-04 +CARBON 6. 6.5986118865E-04 4.5672223582E-04 -8.3416838261E-04 +CARBON 6. 1.1994952544E-03 5.8317499698E-04 3.2012707361E-04 +OXYGEN 8. -2.0373115561E-04 3.0302590091E-04 -6.6217870173E-05 +OXYGEN 8. -2.6849364151E-05 -4.3054151624E-04 -1.9399999192E-04 +OXYGEN 8. -9.8180174782E-05 -4.7517894578E-05 3.9798563549E-04 +CARBON 6. -6.7265569513E-05 -2.8853477323E-04 6.6753754276E-04 +CARBON 6. 4.4384575712E-04 1.2090912449E-03 1.4394419917E-04 +OXYGEN 8. -6.7675846993E-04 -1.4854770858E-03 -5.2502034568E-04 +HYDROGEN 1. -6.2210587148E-05 -7.2469549882E-05 -1.4553905280E-04 +HYDROGEN 1. 5.7761836449E-04 3.8283548759E-04 -9.3438441408E-05 +HYDROGEN 1. 3.8497276940E-04 1.6230407618E-04 -1.7743917447E-05 +HYDROGEN 1. -2.5636226203E-05 -2.1414862453E-05 7.7430533141E-05 +HYDROGEN 1. 9.2231785230E-05 -7.6949222030E-05 -2.9053307175E-05 +HYDROGEN 1. -1.8690734883E-05 -1.5548591100E-05 4.4777907648E-05 +HYDROGEN 1. 4.0113236202E-05 -7.2299983060E-05 2.2641995167E-05 +HYDROGEN 1. 3.9722390836E-05 4.3790869379E-05 2.8794219918E-05 $END -------------------- DATA FROM NSERCH= 10 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1005810639 -0.2056369108 0.2961907806 - CARBON 6.0 0.7814587370 2.0773488445 -0.6062861000 - CARBON 6.0 2.8319885860 0.9448186242 0.0083823691 - CARBON 6.0 2.1691386975 2.0923978826 -0.4451679263 - CARBON 6.0 -3.6500293081 0.9526838800 -0.1110871091 - CARBON 6.0 0.7002904943 -0.2447375428 0.1407450749 - CARBON 6.0 0.0549644812 0.9208056746 -0.3208362265 - OXYGEN 8.0 0.6590565069 -2.5275899556 0.8958276875 - OXYGEN 8.0 -1.9380254179 1.2304161162 1.6143904664 - OXYGEN 8.0 -1.3211604503 -1.5620715258 0.3365428221 - CARBON 6.0 0.0493819326 -1.5264511789 0.4918874919 - CARBON 6.0 -2.2634875551 1.0637060089 0.4449348393 - OXYGEN 8.0 -1.3271628279 0.9625941167 -0.5993290234 - HYDROGEN 1.0 -1.6446854907 -2.4477854786 0.6110306953 - HYDROGEN 1.0 2.5932733738 -1.1035061213 0.6504519955 - HYDROGEN 1.0 0.2475195671 2.9504637171 -0.9620240593 - HYDROGEN 1.0 3.9088120331 0.9477046537 0.1372274520 - HYDROGEN 1.0 2.7273399627 2.9951281525 -0.6710021332 - HYDROGEN 1.0 -3.7565203883 -0.0073549047 -0.6249003706 - HYDROGEN 1.0 -4.3733417489 1.0219359129 0.7023632070 - HYDROGEN 1.0 -3.8359928130 1.7490364636 -0.8387219605 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:05:55 2014 + CARBON 6.0 2.1005810640 -0.2056369109 0.2961907805 + CARBON 6.0 0.7814587372 2.0773488445 -0.6062861001 + CARBON 6.0 2.8319885862 0.9448186241 0.0083823690 + CARBON 6.0 2.1691386977 2.0923978826 -0.4451679265 + CARBON 6.0 -3.6500293080 0.9526838794 -0.1110871093 + CARBON 6.0 0.7002904943 -0.2447375427 0.1407450750 + CARBON 6.0 0.0549644812 0.9208056748 -0.3208362264 + OXYGEN 8.0 0.6590565067 -2.5275899556 0.8958276873 + OXYGEN 8.0 -1.9380254182 1.2304161162 1.6143904665 + OXYGEN 8.0 -1.3211604504 -1.5620715254 0.3365428223 + CARBON 6.0 0.0493819326 -1.5264511788 0.4918874919 + CARBON 6.0 -2.2634875552 1.0637060088 0.4449348394 + OXYGEN 8.0 -1.3271628278 0.9625941170 -0.5993290232 + HYDROGEN 1.0 -1.6446854908 -2.4477854781 0.6110306956 + HYDROGEN 1.0 2.5932733737 -1.1035061214 0.6504519955 + HYDROGEN 1.0 0.2475195672 2.9504637172 -0.9620240593 + HYDROGEN 1.0 3.9088120332 0.9477046534 0.1372274517 + HYDROGEN 1.0 2.7273399629 2.9951281524 -0.6710021335 + HYDROGEN 1.0 -3.7565203879 -0.0073549053 -0.6249003706 + HYDROGEN 1.0 -4.3733417489 1.0219359121 0.7023632068 + HYDROGEN 1.0 -3.8359928131 1.7490364630 -0.8387219606 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:42:20 2014 C9H8O4 -E(R-B3LYP)= -648.1463546343, E(NUC)= 777.4063290260, 13 ITERS +E(R-B3LYP)= -648.1463546343, E(NUC)= 777.4063290301, 13 ITERS $VEC - 1 1 3.72399779E-06-1.34658816E-04 3.42693735E-04 3.07337377E-04-6.44824080E-05 - 1 2-6.26109782E-03 9.22751697E-04-1.88269544E-03 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7.54161959E-02-2.16016107E-03 5.70172091E-03-1.12964270E-02 1.90000137E-02 -47 18 1.65739348E-02 7.27338203E-03-8.71135341E-03 1.18172527E-02 1.37241444E-02 -47 19 4.65696094E-04 5.49764863E-04 2.48165398E-03-5.57518803E-03-1.19422873E-02 -47 20-8.98501252E-03-2.82512626E-03-4.29483529E-04 2.95898311E-03-9.79121311E-03 -47 21 2.84716098E-02 7.21639318E-02 1.01920707E-03-5.93242136E-02 4.01273359E-02 -47 22-2.75600231E-02 7.25651605E-03 3.89303544E-02 1.67241691E-02-4.38863462E-02 -47 23 2.10504320E-02 1.15836479E-01 2.26076093E-01-2.07338644E-02 9.67150358E-03 -47 24 9.15421886E-02 1.86556655E-01-4.92194455E-03-3.51063232E-03 2.75858327E-03 -47 25 1.31456379E-03 1.17662047E-03-5.32446121E-03 8.35129296E-05-9.35544100E-04 -47 26-3.09861290E-03-3.72361747E-03 1.65887122E-02 1.04941865E-02-1.84263070E-03 -47 27 6.11172563E-03 1.05769620E-02 1.34135436E-02 +47 18 1.65739348E-02 7.27338204E-03-8.71135340E-03 1.18172527E-02 1.37241444E-02 +47 19 4.65696095E-04 5.49764857E-04 2.48165397E-03-5.57518804E-03-1.19422873E-02 +47 20-8.98501251E-03-2.82512625E-03-4.29483524E-04 2.95898311E-03-9.79121311E-03 +47 21 2.84716098E-02 7.21639317E-02 1.01920710E-03-5.93242136E-02 4.01273359E-02 +47 22-2.75600231E-02 7.25651604E-03 3.89303544E-02 1.67241691E-02-4.38863462E-02 +47 23 2.10504320E-02 1.15836479E-01 2.26076093E-01-2.07338644E-02 9.67150357E-03 +47 24 9.15421886E-02 1.86556655E-01-4.92194456E-03-3.51063232E-03 2.75858327E-03 +47 25 1.31456380E-03 1.17662047E-03-5.32446120E-03 8.35129323E-05-9.35544095E-04 +47 26-3.09861291E-03-3.72361748E-03 1.65887122E-02 1.04941866E-02-1.84263072E-03 +47 27 6.11172560E-03 1.05769620E-02 1.34135436E-02 $END $GRAD E= -648.1463546343 GMAX= 0.0014699 GRMS= 0.0004265 -CARBON 6. -8.1887240226E-04 -5.9633277033E-04 -1.9115127568E-04 -CARBON 6. -8.7973730002E-04 -1.0223473125E-04 7.4561583667E-04 -CARBON 6. 2.0643952024E-04 3.2261579140E-04 -6.4203612058E-05 -CARBON 6. 3.1337637112E-04 -7.8102849909E-05 -6.6423076490E-05 -CARBON 6. 3.2144214112E-04 1.1283643617E-04 -1.4698644683E-03 -CARBON 6. 2.6908977515E-04 -1.4920909362E-04 -8.0496774463E-04 -CARBON 6. 4.1936196720E-04 8.3041841152E-04 1.6901440507E-04 -OXYGEN 8. -1.8199798413E-04 2.2799739398E-04 -2.4389132503E-04 -OXYGEN 8. 1.7822532980E-05 -2.3157257648E-04 1.8370041148E-04 -OXYGEN 8. 1.6354656053E-04 -2.8639083639E-05 2.5086223040E-04 -CARBON 6. -2.1940463523E-04 -1.2163883273E-04 9.3862304231E-04 -CARBON 6. 2.9286729617E-04 7.7102901968E-04 -3.8175211007E-06 -OXYGEN 8. -2.0389018161E-04 -1.2774345344E-03 -4.5934422759E-04 -HYDROGEN 1. 2.8342335005E-05 9.3939694269E-05 -1.0681213535E-04 -HYDROGEN 1. 3.5430647319E-04 1.9306812493E-04 -7.6394684453E-05 -HYDROGEN 1. 2.4042896401E-04 1.1323297152E-04 1.1168009441E-05 -HYDROGEN 1. -1.4066984204E-05 -7.8737163220E-05 4.1360817773E-05 -HYDROGEN 1. 1.2439676871E-05 -1.8746593315E-05 -1.8432770048E-05 -HYDROGEN 1. -1.6932633833E-04 -2.2050522532E-04 5.6333416410E-04 -HYDROGEN 1. 1.2728162240E-05 -7.7710168942E-05 1.1086485411E-04 -HYDROGEN 1. -1.6489593530E-04 3.1572577550E-04 4.9075906929E-04 +CARBON 6. -8.1887236316E-04 -5.9633274233E-04 -1.9115127453E-04 +CARBON 6. -8.7973727823E-04 -1.0223472893E-04 7.4561583299E-04 +CARBON 6. 2.0643950860E-04 3.2261579169E-04 -6.4203613097E-05 +CARBON 6. 3.1337636908E-04 -7.8102860059E-05 -6.6423075727E-05 +CARBON 6. 3.2144218065E-04 1.1283643902E-04 -1.4698644928E-03 +CARBON 6. 2.6908975204E-04 -1.4920912365E-04 -8.0496773894E-04 +CARBON 6. 4.1936192556E-04 8.3041842251E-04 1.6901439113E-04 +OXYGEN 8. -1.8199799108E-04 2.2799738735E-04 -2.4389133687E-04 +OXYGEN 8. 1.7822508983E-05 -2.3157257196E-04 1.8370040601E-04 +OXYGEN 8. 1.6354657855E-04 -2.8639080001E-05 2.5086222596E-04 +CARBON 6. -2.1940464187E-04 -1.2163882998E-04 9.3862304882E-04 +CARBON 6. 2.9286729698E-04 7.7102900410E-04 -3.8175136436E-06 +OXYGEN 8. -2.0389016784E-04 -1.2774345186E-03 -4.5934422639E-04 +HYDROGEN 1. 2.8342343620E-05 9.3939705288E-05 -1.0681213319E-04 +HYDROGEN 1. 3.5430645668E-04 1.9306811365E-04 -7.6394683422E-05 +HYDROGEN 1. 2.4042895297E-04 1.1323296752E-04 1.1168010731E-05 +HYDROGEN 1. -1.4066983751E-05 -7.8737164759E-05 4.1360816488E-05 +HYDROGEN 1. 1.2439672795E-05 -1.8746590435E-05 -1.8432770159E-05 +HYDROGEN 1. -1.6932634027E-04 -2.2050522993E-04 5.6333417836E-04 +HYDROGEN 1. 1.2728159897E-05 -7.7710167945E-05 1.1086485777E-04 +HYDROGEN 1. -1.6489594034E-04 3.1572578165E-04 4.9075908274E-04 $END -------------------- DATA FROM NSERCH= 11 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.0994144115 -0.2042864159 0.3006217124 - CARBON 6.0 0.7849669531 2.0770202785 -0.6112793129 - CARBON 6.0 2.8327791758 0.9436396267 0.0100443337 - CARBON 6.0 2.1721229783 2.0905036927 -0.4487179812 - CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095006 + CARBON 6.0 0.7849669530 2.0770202784 -0.6112793128 + CARBON 6.0 2.8327791758 0.9436396268 0.0100443338 + CARBON 6.0 2.1721229782 2.0905036928 -0.4487179811 + CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095005 CARBON 6.0 0.6987812030 -0.2425570806 0.1426605283 - CARBON 6.0 0.0551544691 0.9230994083 -0.3217660524 - OXYGEN 8.0 0.6550571814 -2.5261220727 0.8954327499 - OXYGEN 8.0 -1.9373631122 1.2290136343 1.6158438020 - OXYGEN 8.0 -1.3229665806 -1.5587746953 0.3320707857 - CARBON 6.0 0.0471021792 -1.5236782425 0.4917579067 - CARBON 6.0 -2.2626173994 1.0605692133 0.4468255076 - OXYGEN 8.0 -1.3260482442 0.9685717628 -0.5984418511 - HYDROGEN 1.0 -1.6476425009 -2.4439605827 0.6071609930 + CARBON 6.0 0.0551544690 0.9230994083 -0.3217660523 + OXYGEN 8.0 0.6550571815 -2.5261220727 0.8954327498 + OXYGEN 8.0 -1.9373631122 1.2290136348 1.6158438019 + OXYGEN 8.0 -1.3229665805 -1.5587746955 0.3320707856 + CARBON 6.0 0.0471021792 -1.5236782427 0.4917579066 + CARBON 6.0 -2.2626173994 1.0605692135 0.4468255076 + OXYGEN 8.0 -1.3260482443 0.9685717626 -0.5984418510 + HYDROGEN 1.0 -1.6476425007 -2.4439605830 0.6071609928 HYDROGEN 1.0 2.5868524980 -1.1041112242 0.6575463753 - HYDROGEN 1.0 0.2506346453 2.9490795969 -0.9692397576 - HYDROGEN 1.0 3.9095416769 0.9453548796 0.1395741103 - HYDROGEN 1.0 2.7313317129 2.9920351512 -0.6768934239 - HYDROGEN 1.0 -3.7502839890 -0.0193183349 -0.6210991108 - HYDROGEN 1.0 -4.3711017818 1.0063743336 0.7060432703 - HYDROGEN 1.0 -3.8407994519 1.7382539895 -0.8339810770 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:08:54 2014 + HYDROGEN 1.0 0.2506346451 2.9490795968 -0.9692397575 + HYDROGEN 1.0 3.9095416768 0.9453548797 0.1395741104 + HYDROGEN 1.0 2.7313317127 2.9920351513 -0.6768934237 + HYDROGEN 1.0 -3.7502839890 -0.0193183350 -0.6210991104 + HYDROGEN 1.0 -4.3711017818 1.0063743340 0.7060432704 + HYDROGEN 1.0 -3.8407994519 1.7382539892 -0.8339810772 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:44:33 2014 C9H8O4 -E(R-B3LYP)= -648.1463792784, E(NUC)= 777.5851084587, 13 ITERS +E(R-B3LYP)= -648.1463792784, 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2.58627194E-04-5.70606714E-05 + 1 8-3.52945502E-04 1.10935377E-05 1.00763705E-04 5.56985215E-07-2.82283625E-05 + 1 9 1.19586879E-05-3.94436650E-04-2.64676305E-04 2.58627193E-04-5.70606712E-05 1 10 2.80269391E-05 1.85702869E-04-2.72373775E-04 2.68806301E-04-1.15904290E-04 1 11-2.18648379E-03 8.16510537E-03-5.91602731E-03 2.91461109E-03-3.50038638E-05 - 1 12-2.30802223E-04 4.33424375E-05-2.62764045E-05 1.97156594E-06 5.90884318E-03 + 1 12-2.30802223E-04 4.33424376E-05-2.62764046E-05 1.97156595E-06 5.90884318E-03 1 13 1.29613441E-03-5.44625592E-03 1.98861002E-03-7.95491941E-04-7.43531071E-04 1 14-2.34035006E-05-1.52751572E-04 4.71556956E-05 3.83673584E-03 1.35012454E-03 - 1 15 1.82045785E-03-4.36370906E-04 1.75814955E-04 1.76426642E-04 4.54590757E-05 - 1 16-7.23098674E-05-2.41025307E-05-4.84954101E-04-1.77833183E-04 3.33295764E-04 - 1 17 2.36196820E-04 9.95153656E-01 3.01902144E-02 1.47964226E-03-1.32244256E-03 + 1 15 1.82045785E-03-4.36370906E-04 1.75814954E-04 1.76426642E-04 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-7.1302720782E-04 -CARBON 6. -4.1830670417E-04 8.3660918488E-04 2.6750269700E-05 -OXYGEN 8. -1.3807422240E-04 6.7821311610E-05 -3.2015500337E-04 -OXYGEN 8. -4.7780994168E-05 -1.0311351411E-04 -1.1468764052E-04 -OXYGEN 8. 3.1650261870E-04 6.5847652543E-05 6.7926711723E-05 -CARBON 6. -2.2523709063E-04 1.8207882359E-04 9.6636367052E-04 -CARBON 6. 1.0769130052E-04 4.4863480352E-04 2.7132298980E-04 -OXYGEN 8. 2.6327354433E-04 -1.0038637918E-03 -2.6832788111E-04 -HYDROGEN 1. 2.7450135876E-05 5.7101360808E-05 -5.4039849132E-06 -HYDROGEN 1. -3.1692289409E-05 -7.4138820913E-05 -4.6118083220E-05 -HYDROGEN 1. -8.8008215857E-06 1.4182997626E-05 3.6892247426E-05 -HYDROGEN 1. 3.4088603288E-06 -8.9390941919E-05 -1.0927162846E-05 -HYDROGEN 1. -6.5666076423E-05 4.0659272901E-05 -4.4514286038E-06 -HYDROGEN 1. -2.3112564895E-04 -3.0929286865E-04 7.6705775265E-04 -HYDROGEN 1. -3.7058052551E-05 -6.5050899025E-05 1.2615380448E-04 -HYDROGEN 1. -2.8079985370E-04 4.3079783506E-04 6.8739061616E-04 +CARBON 6. 1.6797124284E-05 4.0882141415E-05 -9.5647968991E-05 +CARBON 6. -2.1527992587E-04 2.0491301593E-05 5.5744900974E-04 +CARBON 6. -5.5666042071E-05 2.4062064736E-04 -6.0670972635E-05 +CARBON 6. 2.8285771832E-04 -2.1125821223E-04 -6.4801303336E-06 +CARBON 6. 8.2143375270E-04 9.7726991572E-05 -1.8614095938E-03 +CARBON 6. -8.3927302483E-05 -6.8734526345E-04 -7.1302720066E-04 +CARBON 6. -4.1830673711E-04 8.3660919211E-04 2.6750269125E-05 +OXYGEN 8. -1.3807425151E-04 6.7821342057E-05 -3.2015501764E-04 +OXYGEN 8. -4.7780997422E-05 -1.0311351654E-04 -1.1468767156E-04 +OXYGEN 8. 3.1650264416E-04 6.5847644462E-05 6.7926708827E-05 +CARBON 6. -2.2523707378E-04 1.8207881388E-04 9.6636367715E-04 +CARBON 6. 1.0769128889E-04 4.4863480502E-04 2.7132300062E-04 +OXYGEN 8. 2.6327357429E-04 -1.0038637986E-03 -2.6832786724E-04 +HYDROGEN 1. 2.7450124512E-05 5.7101346537E-05 -5.4039780286E-06 +HYDROGEN 1. -3.1692299442E-05 -7.4138828469E-05 -4.6118081384E-05 +HYDROGEN 1. -8.8008276229E-06 1.4182994538E-05 3.6892247150E-05 +HYDROGEN 1. 3.4088603964E-06 -8.9390940514E-05 -1.0927162880E-05 +HYDROGEN 1. -6.5666077073E-05 4.0659273819E-05 -4.4514290987E-06 +HYDROGEN 1. -2.3112564928E-04 -3.0929286519E-04 7.6705774618E-04 +HYDROGEN 1. -3.7058054805E-05 -6.5050898033E-05 1.2615380326E-04 +HYDROGEN 1. -2.8079985350E-04 4.3079783077E-04 6.8739061133E-04 $END -------------------- DATA FROM NSERCH= 12 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0983361439 -0.2027956197 0.3058201686 - CARBON 6.0 0.7894921165 2.0766943627 -0.6176922922 - CARBON 6.0 2.8340317685 0.9420143233 0.0116128221 - CARBON 6.0 2.1759853368 2.0880674156 -0.4537095863 - CARBON 6.0 -3.6463398265 0.9289019573 -0.1058669867 - CARBON 6.0 0.6973560924 -0.2396042785 0.1450177988 - CARBON 6.0 0.0558308100 0.9258856529 -0.3227429017 - OXYGEN 8.0 0.6503318162 -2.5239482275 0.8955091422 - OXYGEN 8.0 -1.9373967297 1.2259949174 1.6187979802 - OXYGEN 8.0 -1.3254637556 -1.5548294313 0.3267576592 - CARBON 6.0 0.0443846084 -1.5202582816 0.4913649716 - CARBON 6.0 -2.2620953830 1.0567149564 0.4496087249 - OXYGEN 8.0 -1.3249125815 0.9763414166 -0.5970088135 - HYDROGEN 1.0 -1.6512716287 -2.4393936769 0.6025447471 - HYDROGEN 1.0 2.5803065442 -1.1043793970 0.6659546772 - HYDROGEN 1.0 0.2550902413 2.9476230394 -0.9784737970 - HYDROGEN 1.0 3.9107347486 0.9427277684 0.1417681754 - HYDROGEN 1.0 2.7370325025 2.9876865053 -0.6849556419 - HYDROGEN 1.0 -3.7408179742 -0.0316003175 -0.6210045476 - HYDROGEN 1.0 -4.3707612742 0.9872797775 0.7076187418 - HYDROGEN 1.0 -3.8439874264 1.7249105757 -0.8308093209 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:11:53 2014 + CARBON 6.0 2.0983361438 -0.2027956196 0.3058201689 + CARBON 6.0 0.7894921165 2.0766943626 -0.6176922923 + CARBON 6.0 2.8340317684 0.9420143233 0.0116128223 + CARBON 6.0 2.1759853368 2.0880674155 -0.4537095863 + CARBON 6.0 -3.6463398264 0.9289019568 -0.1058669863 + CARBON 6.0 0.6973560923 -0.2396042784 0.1450177989 + CARBON 6.0 0.0558308100 0.9258856529 -0.3227429018 + OXYGEN 8.0 0.6503318161 -2.5239482275 0.8955091422 + OXYGEN 8.0 -1.9373967293 1.2259949178 1.6187979801 + OXYGEN 8.0 -1.3254637557 -1.5548294315 0.3267576588 + CARBON 6.0 0.0443846083 -1.5202582816 0.4913649715 + CARBON 6.0 -2.2620953829 1.0567149565 0.4496087250 + OXYGEN 8.0 -1.3249125815 0.9763414167 -0.5970088136 + HYDROGEN 1.0 -1.6512716287 -2.4393936770 0.6025447468 + HYDROGEN 1.0 2.5803065438 -1.1043793970 0.6659546776 + HYDROGEN 1.0 0.2550902413 2.9476230392 -0.9784737973 + HYDROGEN 1.0 3.9107347485 0.9427277684 0.1417681758 + HYDROGEN 1.0 2.7370325026 2.9876865052 -0.6849556420 + HYDROGEN 1.0 -3.7408179740 -0.0316003181 -0.6210045471 + HYDROGEN 1.0 -4.3707612741 0.9872797772 0.7076187422 + HYDROGEN 1.0 -3.8439874266 1.7249105750 -0.8308093208 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:46:47 2014 C9H8O4 -E(R-B3LYP)= -648.1464042597, E(NUC)= 777.7158457083, 13 ITERS +E(R-B3LYP)= -648.1464042597, E(NUC)= 777.7158457153, 13 ITERS $VEC - 1 1 3.76707970E-06-1.33941072E-04 3.44380011E-04 3.05855092E-04-6.26935461E-05 + 1 1 3.76707971E-06-1.33941072E-04 3.44380011E-04 3.05855092E-04-6.26935461E-05 1 2-6.25690242E-03 8.94141016E-04-1.89041011E-03 7.67924006E-04-1.35783451E-05 1 3-1.12995816E-04 8.70779415E-05 4.70011488E-05-8.60815986E-06 1.90173601E-03 - 1 4-1.89887770E-03-6.80072457E-04-5.08981136E-06-4.13065154E-05-3.35147003E-04 - 1 5 1.69438436E-05-5.35752670E-05 2.08715685E-05 3.51808036E-03-1.89656614E-03 - 1 6-5.53585516E-04-5.42288340E-05 4.58862876E-06 5.01445635E-05-8.74979253E-05 + 1 4-1.89887770E-03-6.80072457E-04-5.08981131E-06-4.13065154E-05-3.35147004E-04 + 1 5 1.69438436E-05-5.35752671E-05 2.08715686E-05 3.51808036E-03-1.89656614E-03 + 1 6-5.53585517E-04-5.42288340E-05 4.58862876E-06 5.01445635E-05-8.74979253E-05 1 7 2.19934027E-05-1.71036184E-05-1.75129945E-04-1.31003961E-04 1.02824443E-03 - 1 8-3.60281930E-04 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-7.6089030449E-05 -4.1881404927E-05 8.0862824292E-05 +HYDROGEN 1. -3.0186456238E-04 3.9327420644E-04 6.2325615600E-04 $END -------------------- DATA FROM NSERCH= 13 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0969401145 -0.2011744990 0.3118845178 - CARBON 6.0 0.7933784538 2.0759683031 -0.6248871972 - CARBON 6.0 2.8347825045 0.9408704948 0.0138874242 - CARBON 6.0 2.1792895877 2.0856506992 -0.4590043994 - CARBON 6.0 -3.6450173577 0.9181352894 -0.1022318762 - CARBON 6.0 0.6960128074 -0.2367661341 0.1476663843 - CARBON 6.0 0.0566281340 0.9281948863 -0.3238101784 - OXYGEN 8.0 0.6463954963 -2.5216828330 0.8967493494 - OXYGEN 8.0 -1.9367181084 1.2239055313 1.6215869374 - OXYGEN 8.0 -1.3274819683 -1.5532838008 0.3191075462 - CARBON 6.0 0.0419991989 -1.5178021024 0.4904019770 - CARBON 6.0 -2.2615372703 1.0539525087 0.4528465668 - OXYGEN 8.0 -1.3244456677 0.9837547148 -0.5952854270 - HYDROGEN 1.0 -1.6539948605 -2.4376937883 0.5948907904 - HYDROGEN 1.0 2.5758660536 -1.1029156611 0.6756432910 - HYDROGEN 1.0 0.2599505117 2.9460243728 -0.9892154912 - HYDROGEN 1.0 3.9113308089 0.9411272337 0.1453151447 - HYDROGEN 1.0 2.7426101735 2.9829976588 -0.6935507634 - HYDROGEN 1.0 -3.7316500498 -0.0410263399 -0.6214133573 - HYDROGEN 1.0 -4.3713074962 0.9710262479 0.7096442613 - HYDROGEN 1.0 -3.8455792884 1.7126285795 -0.8283299210 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:14:52 2014 + CARBON 6.0 2.0969401145 -0.2011744990 0.3118845176 + CARBON 6.0 0.7933784540 2.0759683032 -0.6248871971 + CARBON 6.0 2.8347825047 0.9408704946 0.0138874240 + CARBON 6.0 2.1792895879 2.0856506991 -0.4590043994 + CARBON 6.0 -3.6450173577 0.9181352890 -0.1022318764 + CARBON 6.0 0.6960128074 -0.2367661339 0.1476663843 + CARBON 6.0 0.0566281341 0.9281948865 -0.3238101784 + OXYGEN 8.0 0.6463954961 -2.5216828328 0.8967493492 + OXYGEN 8.0 -1.9367181085 1.2239055305 1.6215869373 + OXYGEN 8.0 -1.3274819685 -1.5532838003 0.3191075468 + CARBON 6.0 0.0419991988 -1.5178021021 0.4904019771 + CARBON 6.0 -2.2615372703 1.0539525084 0.4528465667 + OXYGEN 8.0 -1.3244456676 0.9837547152 -0.5952854271 + HYDROGEN 1.0 -1.6539948608 -2.4376937877 0.5948907914 + HYDROGEN 1.0 2.5758660535 -1.1029156613 0.6756432908 + HYDROGEN 1.0 0.2599505120 2.9460243731 -0.9892154910 + HYDROGEN 1.0 3.9113308091 0.9411272334 0.1453151444 + HYDROGEN 1.0 2.7426101739 2.9829976586 -0.6935507634 + HYDROGEN 1.0 -3.7316500496 -0.0410263401 -0.6214133579 + HYDROGEN 1.0 -4.3713074963 0.9710262470 0.7096442611 + HYDROGEN 1.0 -3.8455792885 1.7126285794 -0.8283299209 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:49:00 2014 C9H8O4 -E(R-B3LYP)= -648.1464262071, E(NUC)= 777.7741396941, 13 ITERS +E(R-B3LYP)= -648.1464262071, E(NUC)= 777.7741397100, 13 ITERS $VEC - 1 1 3.86846635E-06-1.33193944E-04 3.44871798E-04 3.05606484E-04-6.13823000E-05 - 1 2-6.26703971E-03 8.93096297E-04-1.89411276E-03 7.72921342E-04-1.36115805E-05 - 1 3-1.13196828E-04 8.68522561E-05 4.66189840E-05-8.70642527E-06 1.90867938E-03 - 1 4-1.89872980E-03-6.77745593E-04-1.05262064E-06-4.13349894E-05-3.35363652E-04 - 1 5 1.69417790E-05-5.37575635E-05 2.05645017E-05 3.52318980E-03-1.90211925E-03 - 1 6-5.50998328E-04-5.07222632E-05 4.66309041E-06 5.07561196E-05-8.75857692E-05 + 1 1 3.86846634E-06-1.33193944E-04 3.44871799E-04 3.05606484E-04-6.13823000E-05 + 1 2-6.26703971E-03 8.93096296E-04-1.89411276E-03 7.72921343E-04-1.36115805E-05 + 1 3-1.13196828E-04 8.68522561E-05 4.66189840E-05-8.70642528E-06 1.90867938E-03 + 1 4-1.89872980E-03-6.77745593E-04-1.05262086E-06-4.13349894E-05-3.35363652E-04 + 1 5 1.69417789E-05-5.37575635E-05 2.05645017E-05 3.52318980E-03-1.90211925E-03 + 1 6-5.50998328E-04-5.07222630E-05 4.66309040E-06 5.07561196E-05-8.75857692E-05 1 7 2.21839341E-05-1.71004702E-05-1.79532723E-04-1.25285718E-04 1.02718096E-03 - 1 8-3.68736944E-04 1.21497837E-05 1.08289031E-04-2.99486232E-06-2.87903934E-05 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2.30641331E-03-7.23550674E-03-1.21152733E-02 +47 20-1.11693522E-02-2.96335966E-03-3.11955018E-04 2.89560251E-03-9.82574496E-03 +47 21 2.83004775E-02 6.95191607E-02 2.75811074E-03-5.91317931E-02 4.13487198E-02 +47 22-2.48646383E-02 7.01088445E-03 3.90128466E-02 1.64919496E-02-4.32126611E-02 +47 23 2.48847268E-02 1.26243529E-01 2.25130284E-01-2.06517237E-02 1.28990793E-02 +47 24 9.93698439E-02 1.85543412E-01-5.30426665E-03-4.33708150E-03 2.95443252E-03 +47 25 1.80325074E-03 7.89602092E-04-5.47907888E-03 5.34508898E-04-3.96809423E-04 +47 26-4.13128223E-03-5.05390852E-03 1.64189207E-02 9.32215305E-03-2.52644457E-03 47 27 4.22172050E-03 1.00179449E-02 1.32749814E-02 $END $GRAD E= -648.1464262071 GMAX= 0.0011120 GRMS= 0.0003685 -CARBON 6. 1.1119999634E-03 8.1046313008E-04 2.2024707548E-04 -CARBON 6. 9.3086982641E-04 3.2287974046E-04 2.4994331544E-05 -CARBON 6. -3.2744006774E-04 -2.4382562559E-04 8.9334575073E-05 -CARBON 6. -1.3479090027E-04 -1.5060561226E-04 -3.3189209651E-05 -CARBON 6. 7.0686763927E-04 3.2737496937E-05 -7.3767462001E-04 -CARBON 6. -3.1127642778E-04 -7.1095099381E-04 -5.5694295531E-04 -CARBON 6. -9.8816551639E-04 3.0209442933E-05 3.9395250828E-05 -OXYGEN 8. 1.0082078875E-04 -3.3089348015E-04 -2.4641646602E-04 -OXYGEN 8. -4.0511850872E-06 2.3900377667E-04 -1.6773384213E-04 -OXYGEN 8. -3.6216485919E-06 8.2412910947E-05 -1.8341677257E-04 -CARBON 6. -5.8093743873E-05 5.7497371092E-04 5.2323403093E-04 -CARBON 6. -3.0886888148E-04 -1.4387943930E-04 3.2005296394E-04 -OXYGEN 8. 5.7310168183E-04 -1.9623116495E-04 -1.5255928016E-04 -HYDROGEN 1. 8.8228991295E-06 1.7656632292E-05 1.7838167340E-04 -HYDROGEN 1. -5.0312236933E-04 -3.4983147982E-04 -1.8359551395E-05 -HYDROGEN 1. -3.3103704617E-04 -1.2062370254E-04 7.5807128477E-05 -HYDROGEN 1. 3.1684066201E-05 -1.0791312513E-05 -1.5169237002E-04 -HYDROGEN 1. -8.3682301320E-05 7.9245253753E-05 7.2813804979E-05 -HYDROGEN 1. -1.2488310556E-04 -1.5205956973E-04 3.3854070686E-04 -HYDROGEN 1. -8.3370808529E-05 -1.7528473557E-05 9.2800939773E-06 -HYDROGEN 1. -2.0176286933E-04 2.3763877931E-04 3.5590342247E-04 +CARBON 6. 1.1119999611E-03 8.1046312338E-04 2.2024707326E-04 +CARBON 6. 9.3086982585E-04 3.2287973736E-04 2.4994340493E-05 +CARBON 6. -3.2744007461E-04 -2.4382562867E-04 8.9334576167E-05 +CARBON 6. -1.3479089039E-04 -1.5060561190E-04 -3.3189210307E-05 +CARBON 6. 7.0686762866E-04 3.2737498342E-05 -7.3767459268E-04 +CARBON 6. -3.1127642295E-04 -7.1095099830E-04 -5.5694295720E-04 +CARBON 6. -9.8816550367E-04 3.0209444956E-05 3.9395260761E-05 +OXYGEN 8. 1.0082077726E-04 -3.3089345904E-04 -2.4641648590E-04 +OXYGEN 8. -4.0511854381E-06 2.3900375996E-04 -1.6773385711E-04 +OXYGEN 8. -3.6216434460E-06 8.2412918177E-05 -1.8341677406E-04 +CARBON 6. -5.8093733181E-05 5.7497370793E-04 5.2323405866E-04 +CARBON 6. -3.0886888581E-04 -1.4387944348E-04 3.2005297580E-04 +OXYGEN 8. 5.7310166554E-04 -1.9623115510E-04 -1.5255930448E-04 +HYDROGEN 1. 8.8228989371E-06 1.7656626296E-05 1.7838168009E-04 +HYDROGEN 1. -5.0312236752E-04 -3.4983148067E-04 -1.8359551896E-05 +HYDROGEN 1. -3.3103704785E-04 -1.2062370379E-04 7.5807130116E-05 +HYDROGEN 1. 3.1684067160E-05 -1.0791311743E-05 -1.5169236984E-04 +HYDROGEN 1. -8.3682299027E-05 7.9245252283E-05 7.2813804938E-05 +HYDROGEN 1. -1.2488309853E-04 -1.5205956504E-04 3.3854069849E-04 +HYDROGEN 1. -8.3370809678E-05 -1.7528473756E-05 9.2800933292E-06 +HYDROGEN 1. -2.0176286531E-04 2.3763877390E-04 3.5590341548E-04 $END -------------------- DATA FROM NSERCH= 14 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0956223630 -0.1999801819 0.3161418631 - CARBON 6.0 0.7959257391 2.0756002445 -0.6304065516 - CARBON 6.0 2.8351979981 0.9403650193 0.0153126612 - CARBON 6.0 2.1817338174 2.0840792445 -0.4632054335 - CARBON 6.0 -3.6441938438 0.9118684341 -0.0997964176 - CARBON 6.0 0.6951399028 -0.2345076613 0.1496428630 - CARBON 6.0 0.0576089115 0.9300595805 -0.3247823545 - OXYGEN 8.0 0.6431262962 -2.5193846008 0.8989634369 - OXYGEN 8.0 -1.9356866669 1.2196824373 1.6241856762 - OXYGEN 8.0 -1.3290371491 -1.5521758137 0.3132612151 - CARBON 6.0 0.0400097000 -1.5159841084 0.4898639523 - CARBON 6.0 -2.2607858287 1.0515507289 0.4550755759 - OXYGEN 8.0 -1.3242608279 0.9889811182 -0.5943468897 - HYDROGEN 1.0 -1.6563660708 -2.4364670707 0.5884941062 - HYDROGEN 1.0 2.5749927978 -1.1002793399 0.6826314249 - HYDROGEN 1.0 0.2646551070 2.9456528605 -0.9977194348 - HYDROGEN 1.0 3.9115677101 0.9400664396 0.1480831471 - HYDROGEN 1.0 2.7470719295 2.9794707151 -0.7003408935 - HYDROGEN 1.0 -3.7253517833 -0.0450585991 -0.6241474928 - HYDROGEN 1.0 -4.3717613489 0.9601676420 0.7108629008 - HYDROGEN 1.0 -3.8453579576 1.7060003577 -0.8263860459 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:17:51 2014 + CARBON 6.0 2.0956223630 -0.1999801819 0.3161418635 + CARBON 6.0 0.7959257386 2.0756002442 -0.6304065517 + CARBON 6.0 2.8351979979 0.9403650196 0.0153126617 + CARBON 6.0 2.1817338170 2.0840792445 -0.4632054332 + CARBON 6.0 -3.6441938440 0.9118684350 -0.0997964169 + CARBON 6.0 0.6951399028 -0.2345076617 0.1496428630 + CARBON 6.0 0.0576089113 0.9300595800 -0.3247823546 + OXYGEN 8.0 0.6431262968 -2.5193846010 0.8989634370 + OXYGEN 8.0 -1.9356866666 1.2196824392 1.6241856761 + OXYGEN 8.0 -1.3290371487 -1.5521758151 0.3132612139 + CARBON 6.0 0.0400097003 -1.5159841090 0.4898639520 + CARBON 6.0 -2.2607858287 1.0515507298 0.4550755760 + OXYGEN 8.0 -1.3242608281 0.9889811175 -0.5943468896 + HYDROGEN 1.0 -1.6563660700 -2.4364670723 0.5884941048 + HYDROGEN 1.0 2.5749927980 -1.1002793397 0.6826314254 + HYDROGEN 1.0 0.2646551065 2.9456528601 -0.9977194351 + HYDROGEN 1.0 3.9115677098 0.9400664402 0.1480831480 + HYDROGEN 1.0 2.7470719288 2.9794707152 -0.7003408931 + HYDROGEN 1.0 -3.7253517842 -0.0450585987 -0.6241474911 + HYDROGEN 1.0 -4.3717613489 0.9601676440 0.7108629016 + HYDROGEN 1.0 -3.8453579577 1.7060003580 -0.8263860460 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:51:14 2014 C9H8O4 -E(R-B3LYP)= -648.1464395832, E(NUC)= 777.8124027629, 13 ITERS +E(R-B3LYP)= -648.1464395832, E(NUC)= 777.8124027218, 13 ITERS $VEC - 1 1 3.90161639E-06-1.33070051E-04 3.44869499E-04 3.05727121E-04-6.05776829E-05 - 1 2-6.27397472E-03 8.97751692E-04-1.89460479E-03 7.75289352E-04-1.36190212E-05 - 1 3-1.13109350E-04 8.65309273E-05 4.61970617E-05-8.68628629E-06 1.91520206E-03 - 1 4-1.89805387E-03-6.74424513E-04 1.25173810E-06-4.13393209E-05-3.35420039E-04 - 1 5 1.70161039E-05-5.38634673E-05 2.03564650E-05 3.52194932E-03-1.90557391E-03 - 1 6-5.46395730E-04-4.89758761E-05 4.72705217E-06 5.12840618E-05-8.76520477E-05 - 1 7 2.23675248E-05-1.71049742E-05-1.84624888E-04-1.21026934E-04 1.02579756E-03 - 1 8-3.74792459E-04 1.24973349E-05 1.10766209E-04-4.12811424E-06-2.89824568E-05 - 1 9 1.10435158E-05-4.79365635E-04-3.00746983E-04 2.67703344E-04-6.76806647E-05 - 1 10 2.85046356E-05 1.88313280E-04-2.71800768E-04 2.69085360E-04-1.18030973E-04 + 1 1 3.90161641E-06-1.33070051E-04 3.44869499E-04 3.05727121E-04-6.05776828E-05 + 1 2-6.27397472E-03 8.97751694E-04-1.89460480E-03 7.75289352E-04-1.36190212E-05 + 1 3-1.13109350E-04 8.65309273E-05 4.61970618E-05-8.68628626E-06 1.91520206E-03 + 1 4-1.89805387E-03-6.74424514E-04 1.25173837E-06-4.13393210E-05-3.35420039E-04 + 1 5 1.70161040E-05-5.38634674E-05 2.03564651E-05 3.52194932E-03-1.90557391E-03 + 1 6-5.46395730E-04-4.89758766E-05 4.72705217E-06 5.12840618E-05-8.76520477E-05 + 1 7 2.23675248E-05-1.71049742E-05-1.84624890E-04-1.21026933E-04 1.02579756E-03 + 1 8-3.74792459E-04 1.24973348E-05 1.10766209E-04-4.12811422E-06-2.89824566E-05 + 1 9 1.10435157E-05-4.79365635E-04-3.00746983E-04 2.67703341E-04-6.76806639E-05 + 1 10 2.85046356E-05 1.88313279E-04-2.71800768E-04 2.69085360E-04-1.18030974E-04 1 11-2.22584881E-03 8.15707748E-03-5.93221556E-03 2.99208723E-03-3.53713145E-05 - 1 12-2.34715337E-04 4.39917457E-05-2.72622362E-05-1.13521304E-06 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1 25-9.03577372E-05-1.29498123E-04-1.94245946E-04 2.76415036E-05 4.88505463E-04 - 1 26-9.48531420E-05-2.47837229E-04 7.94274478E-05 2.20799800E-05 1.24241775E-05 - 1 27 2.76841169E-05 6.87680575E-06-9.97033653E-05 - 2 1 3.41657316E-05 1.11931131E-04 3.08568948E-04-9.24161606E-05 5.91684450E-05 + 1 12-2.34715338E-04 4.39917461E-05-2.72622363E-05-1.13521299E-06 5.93464595E-03 + 1 13 1.26161294E-03-5.45740760E-03 2.06767869E-03-7.93653596E-04-7.42723832E-04 + 1 14-2.39536690E-05-1.52073109E-04 4.68809370E-05 3.83547581E-03 1.35230355E-03 + 1 15 1.81845226E-03-4.18830095E-04 1.78653934E-04 1.79388301E-04 4.55068824E-05 + 1 16-7.45323934E-05-2.50040221E-05-4.86415784E-04-1.76630172E-04 3.45138682E-04 + 1 17 2.41940464E-04 9.95153865E-01 3.01895603E-02 1.46704451E-03-1.31289059E-03 + 1 18 7.12543270E-04-2.29486845E-02-5.91131827E-03 1.41340482E-03-1.43676572E-03 + 1 19 3.65878485E-05-4.96482916E-05-1.36871686E-04 6.10766203E-05-3.55166792E-05 + 1 20 5.38634421E-03-1.34197991E-02 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+47 20-1.17541662E-02-3.14980330E-03-2.15088492E-04 2.81099801E-03-9.78526154E-03 +47 21 2.81515903E-02 6.88065941E-02 3.23797494E-03-5.89201922E-02 4.13669449E-02 +47 22-2.44294868E-02 6.97660962E-03 3.91873047E-02 1.63776479E-02-4.29339935E-02 +47 23 2.58153505E-02 1.28694126E-01 2.24914504E-01-2.02312408E-02 1.36749174E-02 +47 24 1.01216833E-01 1.85303022E-01-5.39121903E-03-4.53205667E-03 3.03525049E-03 +47 25 1.93989629E-03 6.78062389E-04-5.51821654E-03 6.13393031E-04-2.88999445E-04 +47 26-4.33751472E-03-5.33972959E-03 1.64378169E-02 9.00972887E-03-2.68331034E-03 +47 27 3.81241570E-03 9.89295244E-03 1.32514869E-02 $END $GRAD E= -648.1464395832 GMAX= 0.0006936 GRMS= 0.0002332 -CARBON 6. 6.9268748771E-04 5.3943395288E-04 3.5281504588E-04 -CARBON 6. 6.9362953953E-04 2.3327518534E-04 -1.4472789414E-04 -CARBON 6. -1.7909093652E-04 -3.0339919021E-04 1.3299334829E-04 -CARBON 6. -2.2152490132E-04 -1.0495232400E-05 -7.9028390815E-05 -CARBON 6. 1.9573889287E-04 -2.6059176721E-05 3.5293721362E-05 -CARBON 6. -1.4609222242E-04 -2.6840916955E-04 -5.0071727736E-04 -CARBON 6. -4.6171644889E-04 -3.1072990765E-04 1.4686221621E-04 -OXYGEN 8. 7.2255329689E-05 -2.5021173007E-04 -2.1921618064E-04 -OXYGEN 8. 7.4805801538E-05 3.5283699539E-04 1.2859911820E-04 -OXYGEN 8. -1.3664885538E-04 3.2745503394E-05 -1.5812054586E-04 -CARBON 6. 3.3248815489E-05 3.4407076906E-04 2.7538967830E-04 -CARBON 6. -2.7713585380E-04 -2.6339098199E-04 3.3463716120E-05 -OXYGEN 8. 2.8970053284E-04 7.5717954683E-05 -1.8845817719E-04 -HYDROGEN 1. -2.2426607132E-05 1.3181947610E-05 2.0327773999E-04 -HYDROGEN 1. -2.9754712531E-04 -2.0089863524E-04 -3.3713550812E-05 -HYDROGEN 1. -2.0949569017E-04 -7.3343484485E-05 7.0450640649E-05 -HYDROGEN 1. 2.9807662879E-05 1.4514957543E-05 -1.8011498296E-04 -HYDROGEN 1. -1.7185802669E-05 4.5152916367E-05 1.1225642964E-04 -HYDROGEN 1. -1.2166721951E-05 7.4812253632E-06 -1.4820591083E-05 -HYDROGEN 1. -4.5209738909E-05 -6.0236224842E-06 -3.1457756724E-05 -HYDROGEN 1. -5.5633158264E-05 5.4549740837E-05 5.8973687772E-05 +CARBON 6. 6.9268746471E-04 5.3943393408E-04 3.5281505320E-04 +CARBON 6. 6.9362951885E-04 2.3327517087E-04 -1.4472790703E-04 +CARBON 6. -1.7909093491E-04 -3.0339918686E-04 1.3299334486E-04 +CARBON 6. -2.2152489526E-04 -1.0495235059E-05 -7.9028382153E-05 +CARBON 6. 1.9573887573E-04 -2.6059180545E-05 3.5293718850E-05 +CARBON 6. -1.4609220962E-04 -2.6840915882E-04 -5.0071727247E-04 +CARBON 6. -4.6171642081E-04 -3.1072991155E-04 1.4686221797E-04 +OXYGEN 8. 7.2255331720E-05 -2.5021172006E-04 -2.1921618113E-04 +OXYGEN 8. 7.4805806157E-05 3.5283701403E-04 1.2859911812E-04 +OXYGEN 8. -1.3664884658E-04 3.2745461741E-05 -1.5812056004E-04 +CARBON 6. 3.3248819633E-05 3.4407076551E-04 2.7538967244E-04 +CARBON 6. -2.7713585883E-04 -2.6339096224E-04 3.3463718716E-05 +OXYGEN 8. 2.8970051532E-04 7.5717955256E-05 -1.8845816523E-04 +HYDROGEN 1. -2.2426608632E-05 1.3181952384E-05 2.0327774242E-04 +HYDROGEN 1. -2.9754711582E-04 -2.0089862610E-04 -3.3713550236E-05 +HYDROGEN 1. -2.0949568287E-04 -7.3343481509E-05 7.0450637620E-05 +HYDROGEN 1. 2.9807662728E-05 1.4514957846E-05 -1.8011498292E-04 +HYDROGEN 1. -1.7185801360E-05 4.5152914824E-05 1.1225643074E-04 +HYDROGEN 1. -1.2166728235E-05 7.4812245748E-06 -1.4820589236E-05 +HYDROGEN 1. -4.5209736244E-05 -6.0236210218E-06 -3.1457757836E-05 +HYDROGEN 1. -5.5633156975E-05 5.4549744055E-05 5.8973687576E-05 $END -------------------- DATA FROM NSERCH= 15 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0945472890 -0.1992153766 0.3184500790 - CARBON 6.0 0.7962877146 2.0751660702 -0.6333111973 - CARBON 6.0 2.8348242209 0.9407721093 0.0163820119 - CARBON 6.0 2.1822654393 2.0835648382 -0.4651794673 - CARBON 6.0 -3.6441602064 0.9120812295 -0.0979181317 - CARBON 6.0 0.6946255819 -0.2336780409 0.1507304364 - CARBON 6.0 0.0579252097 0.9306194802 -0.3255267829 - OXYGEN 8.0 0.6421073339 -2.5180281700 0.9016473163 - OXYGEN 8.0 -1.9340942898 1.2166603432 1.6250380907 - OXYGEN 8.0 -1.3291119439 -1.5532614146 0.3087468634 - CARBON 6.0 0.0393032196 -1.5157547603 0.4896271268 - CARBON 6.0 -2.2600338358 1.0509722564 0.4559810402 - OXYGEN 8.0 -1.3245845322 0.9905578985 -0.5941498712 - HYDROGEN 1.0 -1.6566516923 -2.4377983777 0.5827646633 - HYDROGEN 1.0 2.5759549937 -1.0976735233 0.6865782320 - HYDROGEN 1.0 0.2668584688 2.9454303084 -1.0026188740 - HYDROGEN 1.0 3.9109988410 0.9402224782 0.1506026495 - HYDROGEN 1.0 2.7483635681 2.9780769143 -0.7037783767 - HYDROGEN 1.0 -3.7247386348 -0.0433944773 -0.6250779711 - HYDROGEN 1.0 -4.3713389378 0.9589605655 0.7130009278 - HYDROGEN 1.0 -3.8447455494 1.7067885207 -0.8241359511 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:20:50 2014 + CARBON 6.0 2.0945472891 -0.1992153766 0.3184500786 + CARBON 6.0 0.7962877152 2.0751660707 -0.6333111972 + CARBON 6.0 2.8348242213 0.9407721090 0.0163820112 + CARBON 6.0 2.1822654399 2.0835648381 -0.4651794677 + CARBON 6.0 -3.6441602060 0.9120812281 -0.0979181324 + CARBON 6.0 0.6946255819 -0.2336780405 0.1507304364 + CARBON 6.0 0.0579252100 0.9306194809 -0.3255267828 + OXYGEN 8.0 0.6421073329 -2.5180281696 0.9016473163 + OXYGEN 8.0 -1.9340942900 1.2166603406 1.6250380908 + OXYGEN 8.0 -1.3291119446 -1.5532614127 0.3087468649 + CARBON 6.0 0.0393032190 -1.5157547594 0.4896271272 + CARBON 6.0 -2.2600338357 1.0509722552 0.4559810401 + OXYGEN 8.0 -1.3245845318 0.9905578994 -0.5941498713 + HYDROGEN 1.0 -1.6566516936 -2.4377983755 0.5827646652 + HYDROGEN 1.0 2.5759549936 -1.0976735235 0.6865782314 + HYDROGEN 1.0 0.2668584696 2.9454303091 -1.0026188738 + HYDROGEN 1.0 3.9109988414 0.9402224775 0.1506026485 + HYDROGEN 1.0 2.7483635690 2.9780769141 -0.7037783772 + HYDROGEN 1.0 -3.7247386336 -0.0433944781 -0.6250779730 + HYDROGEN 1.0 -4.3713389377 0.9589605626 0.7130009269 + HYDROGEN 1.0 -3.8447455493 1.7067885201 -0.8241359509 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:53:27 2014 C9H8O4 -E(R-B3LYP)= -648.1464458296, E(NUC)= 777.8319700716, 13 ITERS +E(R-B3LYP)= -648.1464458296, E(NUC)= 777.8319701290, 13 ITERS $VEC - 1 1 3.85449673E-06-1.33526718E-04 3.44579075E-04 3.06100962E-04-6.03336339E-05 - 1 2-6.27625440E-03 9.02400374E-04-1.89503121E-03 7.75339081E-04-1.36340822E-05 - 1 3-1.13105907E-04 8.62066150E-05 4.59582418E-05-8.57008781E-06 1.92201161E-03 - 1 4-1.89605397E-03-6.73952309E-04 2.58098743E-06-4.13496211E-05-3.35481679E-04 - 1 5 1.70685743E-05-5.38787412E-05 2.03393196E-05 3.52023521E-03-1.90718645E-03 - 1 6-5.43440814E-04-4.90718630E-05 4.76330238E-06 5.15666598E-05-8.76208539E-05 - 1 7 2.24734457E-05-1.70747386E-05-1.90005384E-04-1.18599058E-04 1.02520348E-03 - 1 8-3.78149162E-04 1.25526766E-05 1.11045490E-04-4.34643873E-06-2.88875687E-05 - 1 9 1.08260824E-05-4.83251131E-04-3.02549246E-04 2.67280631E-04-6.67784419E-05 - 1 10 2.84695136E-05 1.88147190E-04-2.71632011E-04 2.68949539E-04-1.18715900E-04 - 1 11-2.22012903E-03 8.15704747E-03-5.93258154E-03 3.01235404E-03-3.54705996E-05 - 1 12-2.35489855E-04 4.40065762E-05-2.71788998E-05-1.46143157E-06 5.93806573E-03 - 1 13 1.25667931E-03-5.45987629E-03 2.07806970E-03-7.93676098E-04-7.42854077E-04 - 1 14-2.40516545E-05-1.51912374E-04 4.71580519E-05 3.83748239E-03 1.35253819E-03 - 1 15 1.81926713E-03-4.17996044E-04 1.78870845E-04 1.79848854E-04 4.54873090E-05 - 1 16-7.48569597E-05-2.51794873E-05-4.86549302E-04-1.76304371E-04 3.45950990E-04 - 1 17 2.42906696E-04 9.95153888E-01 3.01901422E-02 1.46601783E-03-1.31164007E-03 - 1 18 7.17265936E-04-2.29514009E-02-5.90883679E-03 1.40749382E-03-1.45625385E-03 - 1 19 3.66616862E-05-4.92775951E-05-1.36793344E-04 6.07963326E-05-3.63615565E-05 - 1 20 5.38378787E-03-1.34182586E-02 8.44732029E-04-2.09523463E-03-1.59309352E-05 - 1 21-2.62854666E-04-2.88719874E-05 1.53402985E-04 5.36672916E-05 1.37468836E-03 - 1 22 2.65920805E-04-5.39584651E-04-3.24363997E-04-4.81657084E-04 3.84007910E-05 - 1 23-3.89196012E-05-4.08624661E-06 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3.53317088E-05-2.80106124E-04-5.36707032E-04 2.68741525E-04 8.97884840E-04 - 2 10-1.82560078E-05-1.49572662E-04-2.18498732E-04-3.56367266E-04 1.32354744E-04 - 2 11 6.45236643E-03 7.32429791E-03 1.20269213E-02-3.43091150E-03 1.56051209E-04 - 2 12 1.28389727E-03 1.45790781E-04 1.11717842E-04-4.78318082E-05-6.62351348E-03 - 2 13-1.88759918E-02 3.75911580E-04-2.19350124E-03-1.35545779E-05 3.52998728E-06 - 2 14 3.97448232E-05 1.63828290E-05 3.79847187E-06-3.17702922E-04-3.77597788E-04 - 2 15-4.71737213E-04 6.34132526E-05-1.40523593E-04 7.86481325E-05 1.86454630E-04 - 2 16-4.06292483E-06 6.19455812E-05-2.61861377E-04-1.31314345E-03 1.49964517E-04 - 2 17 6.04293036E-04 4.95869244E-04 4.34518775E-05-9.74443979E-05 6.90869702E-07 - 2 18 4.33059354E-05-8.71467559E-05 3.64308206E-04-4.23052428E-04-1.74271195E-05 - 2 19-4.54927056E-05-2.05611402E-04 1.01612710E-04 2.41964637E-04-6.19186882E-05 - 2 20 8.07586879E-03 2.59165649E-03 3.63901341E-03-6.99713776E-04 3.60248089E-05 - 2 21 1.05692397E-04 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20-1.21089736E-02-3.34071845E-03-1.40754281E-04 2.74966055E-03-9.76504313E-03 -47 21 2.81012110E-02 6.85223084E-02 3.42961819E-03-5.88640815E-02 4.12648882E-02 -47 22-2.42369629E-02 6.99931853E-03 3.92478577E-02 1.63301877E-02-4.28190887E-02 -47 23 2.62698575E-02 1.29567184E-01 2.24710490E-01-1.99953322E-02 1.41179819E-02 -47 24 1.01889488E-01 1.85075882E-01-5.41603855E-03-4.60499734E-03 3.08695717E-03 -47 25 1.99709493E-03 6.15486626E-04-5.57943804E-03 6.22970354E-04-2.67665014E-04 -47 26-4.39123256E-03-5.43185931E-03 1.64566147E-02 8.89646540E-03-2.72554549E-03 -47 27 3.69610278E-03 9.82348363E-03 1.32319250E-02 +47 8 5.45073341E-02 6.22717243E-03-8.09321677E-03-4.17067604E-02-1.28176980E-02 +47 9-3.61308446E-02-5.18760697E-02-4.32374276E-02-1.34289604E-02-2.57865354E-02 +47 10-2.37101571E-03 7.73373426E-03 8.47293234E-03-3.08865153E-02-1.23169988E-01 +47 11 5.19175393E-03 5.38553247E-03-3.70650224E-02-9.79027295E-02-2.94759304E-03 +47 12 1.31178031E-02 1.49724545E-02-1.03752969E-01-2.73484384E-01-3.83299840E-03 +47 13 4.77368154E-02-5.41770672E-02-1.69386805E-01-1.75524824E-04 3.72332533E-04 +47 14-1.51935007E-02 1.92287189E-02 5.41442707E-02 3.31255938E-03-1.12824645E-02 +47 15 1.57958457E-02 4.19046884E-02-3.08657951E-03 1.16038868E-02-1.51950396E-01 +47 16-5.22128655E-02 1.00639632E-01-1.77885472E-02-1.05467635E-01-4.05481508E-02 +47 17 7.61609875E-02-2.40874400E-03 6.23602351E-03-1.00197956E-02 1.86311166E-02 +47 18 1.58510920E-02 8.92050976E-03-7.70097758E-03 1.12372323E-02 1.35725420E-02 +47 19 8.89257107E-04-5.65405552E-04 2.34491899E-03-7.73385608E-03-1.20185592E-02 +47 20-1.21089735E-02-3.34071842E-03-1.40754266E-04 2.74966055E-03-9.76504312E-03 +47 21 2.81012110E-02 6.85223084E-02 3.42961834E-03-5.88640814E-02 4.12648882E-02 +47 22-2.42369629E-02 6.99931850E-03 3.92478577E-02 1.63301877E-02-4.28190887E-02 +47 23 2.62698574E-02 1.29567184E-01 2.24710490E-01-1.99953322E-02 1.41179818E-02 +47 24 1.01889488E-01 1.85075882E-01-5.41603856E-03-4.60499733E-03 3.08695719E-03 +47 25 1.99709495E-03 6.15486642E-04-5.57943798E-03 6.22970347E-04-2.67665020E-04 +47 26-4.39123256E-03-5.43185931E-03 1.64566147E-02 8.89646538E-03-2.72554550E-03 +47 27 3.69610276E-03 9.82348361E-03 1.32319251E-02 $END $GRAD E= -648.1464458296 GMAX= 0.0004179 GRMS= 0.0001420 -CARBON 6. 7.5708865818E-05 1.5575354505E-04 3.9044480828E-04 -CARBON 6. 2.0109137906E-04 4.3864081159E-05 -1.8574577622E-04 -CARBON 6. -9.3113754112E-06 -1.8544622431E-04 1.0921158937E-04 -CARBON 6. -1.4998334033E-04 5.5372959006E-05 -8.3163405978E-05 -CARBON 6. -1.2859976289E-04 -5.6996324341E-05 3.7191031818E-04 -CARBON 6. 2.5271245269E-05 1.5211269702E-05 -4.1790356229E-04 -CARBON 6. 3.6417491523E-05 -3.1890970047E-04 1.8065256445E-04 -OXYGEN 8. 4.9850532213E-05 -1.4598549482E-04 -1.8697524432E-04 -OXYGEN 8. 1.4194052544E-06 3.1430286089E-04 -1.6283339360E-04 -OXYGEN 8. -1.4173303457E-04 -2.5852594193E-05 -8.4819202395E-05 -CARBON 6. 2.2698515578E-05 9.2042523614E-05 1.1206946903E-04 -CARBON 6. -1.1793585750E-05 -1.8704829008E-04 1.6909355976E-04 -OXYGEN 8. -1.2199843662E-05 1.6036565912E-04 -7.5695536397E-05 -HYDROGEN 1. -2.6067432812E-05 4.4263952766E-05 1.7576218845E-04 -HYDROGEN 1. -2.7551572572E-05 -2.5721540355E-05 -4.4745547122E-05 -HYDROGEN 1. -3.6294189640E-05 -1.6061952371E-06 5.1526085628E-05 -HYDROGEN 1. 2.0580059888E-05 1.7933386805E-07 -1.6337043423E-04 -HYDROGEN 1. 2.4784921546E-05 1.6129857927E-05 1.2315510381E-04 -HYDROGEN 1. 5.0951982727E-05 8.7751608161E-05 -1.7306852094E-04 -HYDROGEN 1. -1.6768149327E-06 -5.6937894816E-06 -2.5400532014E-05 -HYDROGEN 1. 3.6436557585E-05 -3.1977485513E-05 -8.0104533583E-05 +CARBON 6. 7.5708859965E-05 1.5575354057E-04 3.9044480240E-04 +CARBON 6. 2.0109136981E-04 4.3864085677E-05 -1.8574576108E-04 +CARBON 6. -9.3113597485E-06 -1.8544621884E-04 1.0921159262E-04 +CARBON 6. -1.4998333609E-04 5.5372967165E-05 -8.3163415028E-05 +CARBON 6. -1.2859977211E-04 -5.6996320412E-05 3.7191033717E-04 +CARBON 6. 2.5271242300E-05 1.5211280773E-05 -4.1790357292E-04 +CARBON 6. 3.6417509255E-05 -3.1890968950E-04 1.8065257236E-04 +OXYGEN 8. 4.9850547690E-05 -1.4598555011E-04 -1.8697523866E-04 +OXYGEN 8. 1.4193958245E-06 3.1430283294E-04 -1.6283341157E-04 +OXYGEN 8. -1.4173305535E-04 -2.5852541274E-05 -8.4819197056E-05 +CARBON 6. 2.2698493311E-05 9.2042557892E-05 1.1206948120E-04 +CARBON 6. -1.1793562457E-05 -1.8704830937E-04 1.6909357181E-04 +OXYGEN 8. -1.2199860209E-05 1.6036564478E-04 -7.5695552424E-05 +HYDROGEN 1. -2.6067442230E-05 4.4263944376E-05 1.7576219267E-04 +HYDROGEN 1. -2.7551569615E-05 -2.5721538228E-05 -4.4745550090E-05 +HYDROGEN 1. -3.6294186830E-05 -1.6061923154E-06 5.1526088103E-05 +HYDROGEN 1. 2.0580059664E-05 1.7933303966E-07 -1.6337043345E-04 +HYDROGEN 1. 2.4784920957E-05 1.6129858132E-05 1.2315510218E-04 +HYDROGEN 1. 5.0951993877E-05 8.7751610788E-05 -1.7306853201E-04 +HYDROGEN 1. -1.6768121109E-06 -5.6937917045E-06 -2.5400531209E-05 +HYDROGEN 1. 3.6436560424E-05 -3.1977492689E-05 -8.0104540752E-05 $END -------------------- DATA FROM NSERCH= 16 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0937697662 -0.1985295483 0.3196215256 - CARBON 6.0 0.7966611350 2.0750815928 -0.6354849127 - CARBON 6.0 2.8347173503 0.9411473356 0.0164945637 - CARBON 6.0 2.1829138015 2.0832649521 -0.4670934460 - CARBON 6.0 -3.6439969386 0.9137244812 -0.0973075536 - CARBON 6.0 0.6942414210 -0.2327906387 0.1515876399 - CARBON 6.0 0.0582246042 0.9313946556 -0.3262048549 - OXYGEN 8.0 0.6407206049 -2.5163137887 0.9048267161 - OXYGEN 8.0 -1.9328719768 1.2104705288 1.6261204214 - OXYGEN 8.0 -1.3292600052 -1.5531594506 0.3058300071 - CARBON 6.0 0.0385233952 -1.5149512650 0.4901090021 - CARBON 6.0 -2.2593065799 1.0496035939 0.4563676287 - OXYGEN 8.0 -1.3246289606 0.9918636568 -0.5942422010 - HYDROGEN 1.0 -1.6572849689 -2.4378823508 0.5786004776 - HYDROGEN 1.0 2.5766561251 -1.0956149398 0.6890475789 - HYDROGEN 1.0 0.2687374087 2.9455480811 -1.0063676848 - HYDROGEN 1.0 3.9107381095 0.9400359252 0.1518636225 - HYDROGEN 1.0 2.7493897287 2.9771342198 -0.7071754956 - HYDROGEN 1.0 -3.7253271049 -0.0398480615 -0.6278216106 - HYDROGEN 1.0 -4.3705980410 0.9585448777 0.7141845095 - HYDROGEN 1.0 -3.8438904977 1.7106915982 -0.8212353448 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:23:49 2014 + CARBON 6.0 2.0937697661 -0.1985295482 0.3196215261 + CARBON 6.0 0.7966611343 2.0750815922 -0.6354849129 + CARBON 6.0 2.8347173498 0.9411473360 0.0164945645 + CARBON 6.0 2.1829138007 2.0832649522 -0.4670934456 + CARBON 6.0 -3.6439969390 0.9137244829 -0.0973075529 + CARBON 6.0 0.6942414210 -0.2327906392 0.1515876399 + CARBON 6.0 0.0582246038 0.9313946548 -0.3262048550 + OXYGEN 8.0 0.6407206060 -2.5163137890 0.9048267163 + OXYGEN 8.0 -1.9328719765 1.2104705317 1.6261204214 + OXYGEN 8.0 -1.3292600044 -1.5531594528 0.3058300053 + CARBON 6.0 0.0385233958 -1.5149512659 0.4901090017 + CARBON 6.0 -2.2593065800 1.0496035952 0.4563676289 + OXYGEN 8.0 -1.3246289610 0.9918636557 -0.5942422009 + HYDROGEN 1.0 -1.6572849674 -2.4378823533 0.5786004754 + HYDROGEN 1.0 2.5766561252 -1.0956149395 0.6890475797 + HYDROGEN 1.0 0.2687374077 2.9455480803 -1.0063676852 + HYDROGEN 1.0 3.9107381090 0.9400359261 0.1518636237 + HYDROGEN 1.0 2.7493897276 2.9771342201 -0.7071754951 + HYDROGEN 1.0 -3.7253271064 -0.0398480606 -0.6278216083 + HYDROGEN 1.0 -4.3705980410 0.9585448812 0.7141845106 + HYDROGEN 1.0 -3.8438904978 1.7106915991 -0.8212353450 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:55:40 2014 C9H8O4 -E(R-B3LYP)= -648.1464502857, E(NUC)= 777.8926692902, 13 ITERS +E(R-B3LYP)= -648.1464502857, E(NUC)= 777.8926692259, 13 ITERS $VEC - 1 1 3.77836278E-06-1.34148742E-04 3.44392809E-04 3.06195511E-04-6.04993264E-05 - 1 2-6.27302907E-03 9.03777212E-04-1.89260536E-03 7.73461725E-04-1.36429571E-05 - 1 3-1.13075213E-04 8.59852914E-05 4.58003079E-05-8.50323801E-06 1.92606291E-03 - 1 4-1.89763877E-03-6.72729615E-04 3.50743095E-06-4.13374198E-05-3.35391000E-04 - 1 5 1.70620588E-05-5.37906292E-05 2.03752333E-05 3.51628868E-03-1.90597568E-03 - 1 6-5.40439710E-04-4.89193119E-05 4.76632229E-06 5.16503106E-05-8.76138773E-05 - 1 7 2.24978018E-05-1.70005112E-05-1.90876470E-04-1.18388641E-04 1.02432528E-03 - 1 8-3.80537142E-04 1.25889738E-05 1.11328122E-04-4.23696399E-06-2.90793531E-05 - 1 9 1.07980908E-05-4.81909633E-04-3.02023953E-04 2.69815140E-04-6.64796509E-05 - 1 10 2.84844741E-05 1.88298645E-04-2.71191199E-04 2.69002242E-04-1.19333326E-04 - 1 11-2.22127263E-03 8.15366165E-03-5.93395986E-03 3.02895527E-03-3.54747622E-05 - 1 12-2.35205122E-04 4.34806546E-05-2.67790999E-05-1.46441526E-06 5.93785132E-03 - 1 13 1.25663328E-03-5.46385052E-03 2.08526992E-03-7.93916546E-04-7.43323942E-04 - 1 14-2.41639559E-05-1.51817375E-04 4.73774329E-05 3.84014503E-03 1.35315633E-03 - 1 15 1.81963395E-03-4.17960968E-04 1.80886500E-04 1.82568711E-04 4.56826686E-05 - 1 16-7.49785920E-05-2.55143196E-05-4.97274876E-04-1.77267751E-04 3.47398881E-04 - 1 17 2.47592770E-04 9.95153890E-01 3.01915713E-02 1.46478437E-03-1.31062606E-03 - 1 18 7.20612050E-04-2.29566295E-02-5.90624931E-03 1.40219265E-03-1.47153971E-03 - 1 19 3.68059495E-05-4.91413464E-05-1.36768435E-04 6.06267969E-05-3.71874974E-05 - 1 20 5.38412713E-03-1.34172633E-02 8.38486248E-04-2.12697545E-03-1.60433780E-05 - 1 21-2.64009902E-04-2.89273481E-05 1.54126594E-04 5.39663051E-05 1.38501284E-03 - 1 22 2.71591453E-04-5.41944430E-04-3.22015931E-04-4.77811281E-04 3.95438885E-05 - 1 23-3.89613461E-05-4.33901946E-06 4.60681574E-07-5.06732304E-04 2.82095174E-04 - 1 24 6.16146999E-04-3.91743199E-04 7.31417157E-04 1.59378733E-03-9.34480462E-05 - 1 25-9.31972093E-05-1.29377023E-04-1.95547952E-04 2.77867229E-05 4.88907206E-04 - 1 26-9.47181442E-05-2.47777688E-04 7.99878403E-05 2.22719475E-05 1.26189294E-05 - 1 27 2.75485076E-05 6.96262880E-06-9.97705424E-05 - 2 1 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21-9.36497554E-03-3.64337256E-03 1.26091565E-02 1.41867902E-02-1.06142152E-02 +46 22-1.94183226E-02-4.88871715E-04 1.45885402E-02-4.74191319E-03 8.89946732E-03 +46 23-1.67976180E-02-4.70061056E-02-5.04741680E-04 3.50316426E-02-1.57519596E-02 +46 24-3.44592094E-02 2.85193700E-03 1.56853851E-03 3.26898860E-03-1.62572081E-03 +46 25-1.96032339E-03-2.72400945E-04-2.46186493E-03-2.00174793E-03-2.54853927E-03 +46 26 3.82809895E-03 4.96607582E-03 5.69954202E-03 1.37793148E-02-1.54794560E-03 +46 27 6.09922900E-03 2.92569418E-03 6.53064827E-04 +47 1 2.21700559E-04 3.58986924E-04-2.23946155E-02 6.08014365E-02 1.87000095E-01 +47 2 2.75505205E-03-1.60219879E-02 4.61333962E-02 1.37927125E-01 2.56751938E-03 +47 3-3.11395147E-03 3.52175423E-02-6.31107731E-02-2.13563706E-01-2.68034583E-02 +47 4 1.73595866E-02-3.70135136E-02-1.64540782E-01-9.46194462E-05 1.23125834E-03 +47 5-3.51795520E-02 1.01838669E-01 2.80021977E-01-4.14611246E-03-2.24800031E-02 +47 6 7.20523115E-02 2.03266888E-01-1.32534890E-03 3.25851637E-03-1.61611162E-02 +47 7 2.22652710E-02 7.43470913E-02 1.46028607E-02-1.33576166E-02 1.43476770E-02 +47 8 5.44170490E-02 6.20280821E-03-8.05916045E-03-4.15972806E-02-1.27507306E-02 +47 9-3.60609309E-02-5.16827781E-02-4.31297552E-02-1.34316414E-02-2.57213874E-02 +47 10-2.35161031E-03 7.66887200E-03 8.46255270E-03-3.07728183E-02-1.22821867E-01 +47 11 5.14497416E-03 5.59704986E-03-3.71897588E-02-9.75680754E-02-2.95592506E-03 +47 12 1.31055466E-02 1.48602713E-02-1.04213542E-01-2.73369402E-01-3.63209716E-03 +47 13 4.77784283E-02-5.45530564E-02-1.69260202E-01-1.79569001E-04 3.67054992E-04 +47 14-1.52491883E-02 1.93475445E-02 5.38288285E-02 3.47176205E-03-1.13292619E-02 +47 15 1.59257376E-02 4.16486855E-02-3.09079584E-03 1.16071919E-02-1.51516130E-01 +47 16-5.31859590E-02 1.00366127E-01-1.77234555E-02-1.05153972E-01-4.13405222E-02 +47 17 7.59605369E-02-2.40927100E-03 6.23822332E-03-1.00999531E-02 1.85884304E-02 +47 18 1.57091436E-02 8.87189524E-03-7.77766921E-03 1.11847422E-02 1.34879518E-02 +47 19 8.93690943E-04-5.73146798E-04 2.39131692E-03-7.77444779E-03-1.19602556E-02 +47 20-1.22825006E-02-3.51904767E-03-5.18519519E-05 2.68974995E-03-9.75132186E-03 +47 21 2.80613976E-02 6.83453291E-02 3.71529608E-03-5.87858989E-02 4.11699572E-02 +47 22-2.41490857E-02 7.00057992E-03 3.91960663E-02 1.62955543E-02-4.27323301E-02 +47 23 2.64620947E-02 1.30132726E-01 2.24480492E-01-1.98819532E-02 1.43474257E-02 +47 24 1.02353812E-01 1.84849958E-01-5.42183789E-03-4.61628989E-03 3.15387187E-03 +47 25 2.05682351E-03 5.91332064E-04-5.57160653E-03 5.93882714E-04-2.89186754E-04 +47 26-4.39216587E-03-5.45905686E-03 1.64921662E-02 8.83464653E-03-2.73714332E-03 +47 27 3.65787506E-03 9.73557481E-03 1.32299259E-02 $END $GRAD E= -648.1464502857 GMAX= 0.0004247 GRMS= 0.0001486 -CARBON 6. -3.9370995074E-04 -1.3214446072E-04 3.5873741876E-04 -CARBON 6. -2.2457587337E-04 -1.3554351140E-04 -1.5030902669E-04 -CARBON 6. 1.0871653381E-04 -4.0176290655E-06 5.6078785721E-05 -CARBON 6. -3.7605878069E-06 5.3629936933E-05 -6.3757609688E-05 -CARBON 6. -2.8713952640E-04 -6.2290921334E-05 4.2467479456E-04 -CARBON 6. 1.3194351209E-04 1.2157875349E-04 -3.0173040506E-04 -CARBON 6. 3.3089688438E-04 -1.6918778191E-04 1.3662077371E-04 -OXYGEN 8. -3.7623489434E-05 6.8045250500E-07 -1.9280139566E-04 -OXYGEN 8. 2.5808875573E-05 2.9252036062E-04 3.5922505578E-05 -OXYGEN 8. -5.4578182306E-05 -1.6174009766E-05 1.6755821004E-05 -CARBON 6. 1.1618782355E-05 -1.2002615458E-04 1.9801031147E-05 -CARBON 6. 1.1460366265E-04 -1.4716816158E-04 -5.3462511775E-05 -OXYGEN 8. -1.7903498496E-04 1.1784220540E-04 -4.7509476199E-05 -HYDROGEN 1. -4.0963446225E-05 4.1089769965E-05 1.3720899621E-04 -HYDROGEN 1. 1.6866735926E-04 9.8950386776E-05 -4.8146037303E-05 -HYDROGEN 1. 9.6870468890E-05 5.2150444578E-05 3.1725944704E-05 -HYDROGEN 1. 1.1577694980E-05 -3.1857069287E-05 -1.2402390506E-04 -HYDROGEN 1. 3.5849077182E-05 3.5667806410E-06 1.1126201652E-04 -HYDROGEN 1. 8.0892344224E-05 1.1521315595E-04 -2.2013830158E-04 -HYDROGEN 1. 3.2273382160E-05 -1.2889202810E-05 -4.2473358886E-06 -HYDROGEN 1. 7.1667469343E-05 -6.5923346037E-05 -1.2266208626E-04 +CARBON 6. -3.9370994491E-04 -1.3214445327E-04 3.5873742207E-04 +CARBON 6. -2.2457586875E-04 -1.3554351755E-04 -1.5030904372E-04 +CARBON 6. 1.0871652843E-04 -4.0176272859E-06 5.6078779061E-05 +CARBON 6. -3.7605933991E-06 5.3629923472E-05 -6.3757592941E-05 +CARBON 6. -2.8713950284E-04 -6.2290928767E-05 4.2467473855E-04 +CARBON 6. 1.3194351529E-04 1.2157872670E-04 -3.0173038501E-04 +CARBON 6. 3.3089685428E-04 -1.6918777437E-04 1.3662075400E-04 +OXYGEN 8. -3.7623515469E-05 6.8051902893E-07 -1.9280141228E-04 +OXYGEN 8. 2.5808899912E-05 2.9252039505E-04 3.5922613046E-05 +OXYGEN 8. -5.4578156034E-05 -1.6174076211E-05 1.6755806527E-05 +CARBON 6. 1.1618804164E-05 -1.2002620455E-04 1.9801029477E-05 +CARBON 6. 1.1460361779E-04 -1.4716814238E-04 -5.3462582410E-05 +OXYGEN 8. -1.7903495463E-04 1.1784221615E-04 -4.7509459937E-05 +HYDROGEN 1. -4.0963429726E-05 4.1089790504E-05 1.3720899299E-04 +HYDROGEN 1. 1.6866735336E-04 9.8950380846E-05 -4.8146032063E-05 +HYDROGEN 1. 9.6870466898E-05 5.2150441182E-05 3.1725941283E-05 +HYDROGEN 1. 1.1577694178E-05 -3.1857071676E-05 -1.2402390373E-04 +HYDROGEN 1. 3.5849073504E-05 3.5667826914E-06 1.1126201583E-04 +HYDROGEN 1. 8.0892327025E-05 1.1521314784E-04 -2.2013827726E-04 +HYDROGEN 1. 3.2273379017E-05 -1.2889200352E-05 -4.2473344033E-06 +HYDROGEN 1. 7.1667460504E-05 -6.5923331956E-05 -1.2266206852E-04 $END -------------------- DATA FROM NSERCH= 17 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0926566467 -0.1972183588 0.3217485312 - CARBON 6.0 0.7968575754 2.0745118726 -0.6391643914 - CARBON 6.0 2.8343066559 0.9419558643 0.0168614297 - CARBON 6.0 2.1833887747 2.0827093772 -0.4702969293 - CARBON 6.0 -3.6440832678 0.9190277373 -0.0960448373 - CARBON 6.0 0.6935653277 -0.2316350532 0.1531274271 - CARBON 6.0 0.0582146834 0.9321008718 -0.3273386587 - OXYGEN 8.0 0.6394165676 -2.5135508958 0.9109373043 - OXYGEN 8.0 -1.9309335634 1.2005716737 1.6276865828 - OXYGEN 8.0 -1.3286209849 -1.5545347989 0.2994933647 - CARBON 6.0 0.0378583831 -1.5140786345 0.4909919558 - CARBON 6.0 -2.2584192845 1.0481199166 0.4571178375 - OXYGEN 8.0 -1.3249379370 0.9934674912 -0.5941728281 - HYDROGEN 1.0 -1.6567420670 -2.4398995680 0.5697369913 - HYDROGEN 1.0 2.5766549859 -1.0926849554 0.6935913199 - HYDROGEN 1.0 0.2704313332 2.9446892566 -1.0127862303 - HYDROGEN 1.0 3.9100584293 0.9404184316 0.1542832698 - HYDROGEN 1.0 2.7500033058 2.9757516168 -0.7130887814 - HYDROGEN 1.0 -3.7286091398 -0.0316811112 -0.6311998209 - HYDROGEN 1.0 -4.3694227908 0.9614896421 0.7167012484 - HYDROGEN 1.0 -3.8425604863 1.7202747572 -0.8155659672 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:26:48 2014 + CARBON 6.0 2.0926566467 -0.1972183587 0.3217485309 + CARBON 6.0 0.7968575761 2.0745118731 -0.6391643916 + CARBON 6.0 2.8343066563 0.9419558639 0.0168614290 + CARBON 6.0 2.1833887755 2.0827093771 -0.4702969300 + CARBON 6.0 -3.6440832673 0.9190277362 -0.0960448379 + CARBON 6.0 0.6935653276 -0.2316350525 0.1531274272 + CARBON 6.0 0.0582146837 0.9321008726 -0.3273386587 + OXYGEN 8.0 0.6394165664 -2.5135508951 0.9109373047 + OXYGEN 8.0 -1.9309335634 1.2005716695 1.6276865828 + OXYGEN 8.0 -1.3286209858 -1.5545347968 0.2994933660 + CARBON 6.0 0.0378583824 -1.5140786334 0.4909919564 + CARBON 6.0 -2.2584192842 1.0481199151 0.4571178373 + OXYGEN 8.0 -1.3249379365 0.9934674925 -0.5941728281 + HYDROGEN 1.0 -1.6567420685 -2.4398995656 0.5697369928 + HYDROGEN 1.0 2.5766549854 -1.0926849556 0.6935913196 + HYDROGEN 1.0 0.2704313341 2.9446892573 -1.0127862305 + HYDROGEN 1.0 3.9100584297 0.9404184308 0.1542832687 + HYDROGEN 1.0 2.7500033069 2.9757516164 -0.7130887825 + HYDROGEN 1.0 -3.7286091386 -0.0316811113 -0.6311998236 + HYDROGEN 1.0 -4.3694227906 0.9614896389 0.7167012476 + HYDROGEN 1.0 -3.8425604860 1.7202747573 -0.8155659663 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:57:54 2014 C9H8O4 -E(R-B3LYP)= -648.1464566179, E(NUC)= 777.9630805487, 13 ITERS +E(R-B3LYP)= -648.1464566179, E(NUC)= 777.9630806382, 13 ITERS $VEC - 1 1 3.66492780E-06-1.35007435E-04 3.44189233E-04 3.06177920E-04-6.08815617E-05 - 1 2-6.26826965E-03 9.04452177E-04-1.88985777E-03 7.69794450E-04-1.36853492E-05 - 1 3-1.13316041E-04 8.56631488E-05 4.56832260E-05-8.41036654E-06 1.93353685E-03 - 1 4-1.90034674E-03-6.72962510E-04 6.38574762E-06-4.13331079E-05-3.35342187E-04 - 1 5 1.70377215E-05-5.36248587E-05 2.05348149E-05 3.51286487E-03-1.90461790E-03 - 1 6-5.36937091E-04-4.84953886E-05 4.76855714E-06 5.17517002E-05-8.75725333E-05 - 1 7 2.25214235E-05-1.68050508E-05-1.92314089E-04-1.18360135E-04 1.02349129E-03 - 1 8-3.85303688E-04 1.25215916E-05 1.10709637E-04-3.82018769E-06-2.91412750E-05 - 1 9 1.07100927E-05-4.74696770E-04-2.99339889E-04 2.72024942E-04-6.49461225E-05 - 1 10 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22-2.38505973E-02 7.06616496E-03 3.89798842E-02 1.62644432E-02-4.26433806E-02 +47 23 2.69028055E-02 1.30888543E-01 2.24041821E-01-1.98517366E-02 1.48829485E-02 +47 24 1.02999118E-01 1.84412142E-01-5.41420991E-03-4.62605646E-03 3.25722907E-03 +47 25 2.13570487E-03 5.46962027E-04-5.60385864E-03 5.40356807E-04-3.32943970E-04 +47 26-4.38941207E-03-5.50241051E-03 1.65280788E-02 8.74346333E-03-2.73436970E-03 +47 27 3.59269712E-03 9.55382791E-03 1.31744662E-02 $END $GRAD E= -648.1464566179 GMAX= 0.0008117 GRMS= 0.0002140 -CARBON 6. -8.1172296427E-04 -3.9797708806E-04 2.6617680792E-04 -CARBON 6. -6.4676150540E-04 -3.2573820718E-04 -8.8173747089E-05 -CARBON 6. 1.9333478091E-04 2.4279307839E-04 -3.3101123335E-05 -CARBON 6. 2.0218311579E-04 -4.0281207840E-06 -9.9616288317E-06 -CARBON 6. -3.4012381146E-04 -4.9303510474E-05 3.4570668131E-04 -CARBON 6. 2.1831156319E-04 1.3240109065E-04 -7.2282639081E-05 -CARBON 6. 5.1598944309E-04 9.1468127581E-05 7.8203198910E-07 -OXYGEN 8. -7.9448725291E-05 1.1141171218E-04 -1.6322009198E-04 -OXYGEN 8. -1.9919055571E-05 2.0870596317E-04 -3.8682516627E-05 -OXYGEN 8. 4.3467378950E-05 -3.7044578776E-05 1.6002389940E-04 -CARBON 6. -3.8698297929E-05 -3.0644900836E-04 -1.3588115285E-04 -CARBON 6. 2.9262146938E-04 -2.3867309228E-05 -8.5129799619E-05 -OXYGEN 8. -3.0275556684E-04 3.9549560285E-05 9.2176859663E-05 -HYDROGEN 1. -1.5765944775E-05 8.2018057891E-05 5.6352724017E-05 -HYDROGEN 1. 3.2822595957E-04 1.9617486591E-04 -3.5136507421E-05 -HYDROGEN 1. 2.1524483491E-04 9.8579683498E-05 -2.0524081434E-06 -HYDROGEN 1. -1.2035789106E-06 -8.0133812026E-05 -5.2496368942E-05 -HYDROGEN 1. 1.8854371355E-05 1.6490518877E-06 7.5060381966E-05 -HYDROGEN 1. 9.1007752095E-05 1.1149856767E-04 -1.9801230216E-04 -HYDROGEN 1. 5.9428087488E-05 -2.7132497727E-05 2.5414019659E-05 -HYDROGEN 1. 7.7730696601E-05 -6.4575623556E-05 -1.0756312355E-04 +CARBON 6. -8.1172292086E-04 -3.9797706362E-04 2.6617678806E-04 +CARBON 6. -6.4676147159E-04 -3.2573818757E-04 -8.8173723434E-05 +CARBON 6. 1.9333476200E-04 2.4279307264E-04 -3.3101120961E-05 +CARBON 6. 2.0218311323E-04 -4.0281220496E-06 -9.9616384412E-06 +CARBON 6. -3.4012379724E-04 -4.9303497652E-05 3.4570673382E-04 +CARBON 6. 2.1831154497E-04 1.3240109982E-04 -7.2282634116E-05 +CARBON 6. 5.1598941603E-04 9.1468118458E-05 7.8203863428E-07 +OXYGEN 8. -7.9448668347E-05 1.1141162992E-04 -1.6322005287E-04 +OXYGEN 8. -1.9919104109E-05 2.0870590249E-04 -3.8682804323E-05 +OXYGEN 8. 4.3467328395E-05 -3.7044498380E-05 1.6002391348E-04 +CARBON 6. -3.8698335260E-05 -3.0644893365E-04 -1.3588117704E-04 +CARBON 6. 2.9262155379E-04 -2.3867302314E-05 -8.5129609933E-05 +OXYGEN 8. -3.0275556348E-04 3.9549542403E-05 9.2176899139E-05 +HYDROGEN 1. -1.5765953212E-05 8.2018041891E-05 5.6352723180E-05 +HYDROGEN 1. 3.2822594136E-04 1.9617485489E-04 -3.5136507913E-05 +HYDROGEN 1. 2.1524482370E-04 9.8579680643E-05 -2.0524065892E-06 +HYDROGEN 1. -1.2035794121E-06 -8.0133810731E-05 -5.2496364501E-05 +HYDROGEN 1. 1.8854368084E-05 1.6490537435E-06 7.5060376544E-05 +HYDROGEN 1. 9.1007769658E-05 1.1149857118E-04 -1.9801231691E-04 +HYDROGEN 1. 5.9428084849E-05 -2.7132501694E-05 2.5414017632E-05 +HYDROGEN 1. 7.7730699972E-05 -6.4575633234E-05 -1.0756313223E-04 $END -------------------- DATA FROM NSERCH= 18 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0913807974 -0.1949969274 0.3247533984 - CARBON 6.0 0.7980932378 2.0739699733 -0.6452455599 - CARBON 6.0 2.8342900269 0.9427164098 0.0165078840 - CARBON 6.0 2.1848463559 2.0815718740 -0.4763047884 - CARBON 6.0 -3.6438979050 0.9268461028 -0.0949434983 - CARBON 6.0 0.6925274747 -0.2291104779 0.1557188699 - CARBON 6.0 0.0583258924 0.9337623051 -0.3290173228 - OXYGEN 8.0 0.6362109336 -2.5083519300 0.9212682302 - OXYGEN 8.0 -1.9285194096 1.1808833185 1.6306936563 - OXYGEN 8.0 -1.3281481719 -1.5548828696 0.2901381960 - CARBON 6.0 0.0363544777 -1.5113829294 0.4931576232 - CARBON 6.0 -2.2572592873 1.0442433235 0.4584391931 - OXYGEN 8.0 -1.3249652509 0.9973172864 -0.5939174087 - HYDROGEN 1.0 -1.6567122978 -2.4411741930 0.5567779293 - HYDROGEN 1.0 2.5749024568 -1.0890941517 0.7005195001 - HYDROGEN 1.0 0.2730588689 2.9431941195 -1.0230314881 - HYDROGEN 1.0 3.9097087292 0.9406267815 0.1564897584 - HYDROGEN 1.0 2.7519171326 2.9730124339 -0.7238677829 - HYDROGEN 1.0 -3.7332667529 -0.0183244643 -0.6390971974 - HYDROGEN 1.0 -4.3679833519 0.9638025875 0.7192269446 - HYDROGEN 1.0 -3.8400777488 1.7363141957 -0.8057377120 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:29:47 2014 + CARBON 6.0 2.0913807973 -0.1949969270 0.3247533995 + CARBON 6.0 0.7980932372 2.0739699723 -0.6452455610 + CARBON 6.0 2.8342900264 0.9427164103 0.0165078848 + CARBON 6.0 2.1848463552 2.0815718737 -0.4763047890 + CARBON 6.0 -3.6438979057 0.9268461063 -0.0949434976 + CARBON 6.0 0.6925274747 -0.2291104784 0.1557188703 + CARBON 6.0 0.0583258920 0.9337623041 -0.3290173230 + OXYGEN 8.0 0.6362109349 -2.5083519300 0.9212682317 + OXYGEN 8.0 -1.9285194100 1.1808833204 1.6306936574 + OXYGEN 8.0 -1.3281481702 -1.5548828731 0.2901381921 + CARBON 6.0 0.0363544787 -1.5113829306 0.4931576227 + CARBON 6.0 -2.2572592878 1.0442433252 0.4584391938 + OXYGEN 8.0 -1.3249652515 0.9973172857 -0.5939174082 + HYDROGEN 1.0 -1.6567122952 -2.4411741971 0.5567779244 + HYDROGEN 1.0 2.5749024570 -1.0890941509 0.7005195019 + HYDROGEN 1.0 0.2730588680 2.9431941180 -1.0230314901 + HYDROGEN 1.0 3.9097087287 0.9406267827 0.1564897600 + HYDROGEN 1.0 2.7519171316 2.9730124337 -0.7238677840 + HYDROGEN 1.0 -3.7332667554 -0.0183244611 -0.6390971959 + HYDROGEN 1.0 -4.3679833525 0.9638025929 0.7192269453 + HYDROGEN 1.0 -3.8400777482 1.7363141991 -0.8057377118 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:00:07 2014 C9H8O4 -E(R-B3LYP)= -648.1464652559, E(NUC)= 778.1198765618, 13 ITERS +E(R-B3LYP)= -648.1464652559, E(NUC)= 778.1198764274, 13 ITERS $VEC - 1 1 3.54458027E-06-1.35826675E-04 3.44122403E-04 3.05482012E-04-6.17490774E-05 - 1 2-6.25838616E-03 9.02955244E-04-1.88143610E-03 7.62519979E-04-1.37423346E-05 - 1 3-1.13669185E-04 8.53364725E-05 4.55575904E-05-8.40071069E-06 1.94082643E-03 - 1 4-1.90992040E-03-6.71282835E-04 1.15340845E-05-4.12919767E-05-3.35091269E-04 - 1 5 1.70276810E-05-5.32618225E-05 2.08066789E-05 3.50509408E-03-1.90065568E-03 - 1 6-5.30935317E-04-4.65717592E-05 4.75215574E-06 5.18191843E-05-8.75999237E-05 - 1 7 2.25272797E-05-1.64320297E-05-1.88400592E-04-1.20305556E-04 1.02143569E-03 - 1 8-3.93199207E-04 1.24785825E-05 1.10346800E-04-3.12946522E-06-2.96180532E-05 - 1 9 1.06874064E-05-4.62614955E-04-2.94540762E-04 2.79504680E-04-6.34799869E-05 - 1 10 2.87039209E-05 1.89650893E-04-2.69381348E-04 2.68789460E-04-1.23116827E-04 - 1 11-2.24380838E-03 8.14055802E-03-5.92943044E-03 3.11564789E-03-3.54527046E-05 - 1 12-2.34011610E-04 4.15848069E-05-2.41487533E-05-4.89562586E-07 5.93887471E-03 + 1 1 3.54458025E-06-1.35826675E-04 3.44122403E-04 3.05482013E-04-6.17490773E-05 + 1 2-6.25838616E-03 9.02955245E-04-1.88143610E-03 7.62519979E-04-1.37423347E-05 + 1 3-1.13669185E-04 8.53364724E-05 4.55575906E-05-8.40071067E-06 1.94082643E-03 + 1 4-1.90992039E-03-6.71282837E-04 1.15340863E-05-4.12919768E-05-3.35091269E-04 + 1 5 1.70276811E-05-5.32618225E-05 2.08066790E-05 3.50509408E-03-1.90065569E-03 + 1 6-5.30935318E-04-4.65717591E-05 4.75215575E-06 5.18191843E-05-8.75999237E-05 + 1 7 2.25272798E-05-1.64320297E-05-1.88400596E-04-1.20305555E-04 1.02143569E-03 + 1 8-3.93199209E-04 1.24785824E-05 1.10346798E-04-3.12946511E-06-2.96180526E-05 + 1 9 1.06874062E-05-4.62614952E-04-2.94540761E-04 2.79504674E-04-6.34799848E-05 + 1 10 2.87039208E-05 1.89650892E-04-2.69381348E-04 2.68789459E-04-1.23116827E-04 + 1 11-2.24380837E-03 8.14055801E-03-5.92943043E-03 3.11564790E-03-3.54527047E-05 + 1 12-2.34011612E-04 4.15848077E-05-2.41487533E-05-4.89562362E-07 5.93887472E-03 1 13 1.25869734E-03-5.48682529E-03 2.11218909E-03-7.94112251E-04-7.44128423E-04 - 1 14-2.44095951E-05-1.51652289E-04 4.77958257E-05 3.84559458E-03 1.35328884E-03 - 1 15 1.82219224E-03-4.12237412E-04 1.90980011E-04 1.94528767E-04 4.65884224E-05 - 1 16-7.56052651E-05-2.69168729E-05-5.44431342E-04-1.81570347E-04 3.52640714E-04 - 1 17 2.67950908E-04 9.95153910E-01 3.01958773E-02 1.46003939E-03-1.30417542E-03 - 1 18 7.40840194E-04-2.29719791E-02-5.89209931E-03 1.37217434E-03-1.55923137E-03 - 1 19 3.72789598E-05-4.82800757E-05-1.36706019E-04 5.92895523E-05-4.15410229E-05 - 1 20 5.38578253E-03-1.34017144E-02 7.91686833E-04-2.29710365E-03-1.61582483E-05 - 1 21-2.64448927E-04-2.90108285E-05 1.55281127E-04 5.55837472E-05 1.41277422E-03 - 1 22 2.98510297E-04-5.47367025E-04-3.07088834E-04-4.76854818E-04 4.35500285E-05 - 1 23-3.87438759E-05-5.71859171E-06 1.77969388E-06-5.16488031E-04 2.83453215E-04 - 1 24 6.26274270E-04-4.03205593E-04 7.30579212E-04 1.59136661E-03-9.25215367E-05 - 1 25-8.94547613E-05-1.29775079E-04-1.98076720E-04 2.75059695E-05 4.87286477E-04 - 1 26-9.48649890E-05-2.47691843E-04 8.13708420E-05 2.19716862E-05 1.28921535E-05 - 1 27 2.73015735E-05 5.67781350E-06-1.03039746E-04 - 2 1 3.35328282E-05 1.06782043E-04 3.07204523E-04-9.37327590E-05 6.02484382E-05 - 2 2-8.04029309E-03 2.08946236E-03-3.63233672E-03 1.67950353E-03-7.56027949E-05 - 2 3-6.27910466E-04-9.13214040E-05-7.45311573E-05 2.27757995E-05 1.04210690E-02 - 2 4 5.04758589E-03-6.71537812E-03 2.89160402E-03-4.43555580E-05-3.34977977E-04 - 2 5 5.07140279E-05-4.24346137E-05 2.71762980E-05 5.59044661E-03-3.24887650E-03 - 2 6-1.96701348E-04-4.16386066E-04 2.91140431E-05 7.78684011E-05 3.05921141E-04 - 2 7 2.65079407E-05 2.31955422E-05-7.59333604E-03 2.31851840E-03 2.56585230E-03 - 2 8-5.64443422E-04 4.27323908E-06-7.58574657E-05-1.34421019E-04-1.45629023E-05 - 2 9 3.62257491E-05-2.38225710E-04-5.17463596E-04 2.73482060E-04 9.04790251E-04 - 2 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5.46999447E-03 1.54860507E-02-9.36793697E-02-2.25994691E-01 2.07899121E-02 +46 4 1.56246100E-02-6.61744470E-02-1.58209344E-01-1.37383615E-04 4.94312828E-04 +46 5 4.56555200E-03-2.23564240E-02-5.29726709E-02-4.36203949E-03 5.87327130E-03 +46 6-1.34658158E-02-3.32227695E-02 8.70091289E-04-2.54091647E-03 4.31789985E-02 +46 7-9.80234531E-02-2.78189606E-01-3.41705139E-03 3.04160893E-02-7.13333564E-02 +46 8-1.97512583E-01 3.66486869E-03-6.70085085E-03-1.93139078E-02-3.02715312E-03 +46 9-1.46512101E-02-3.07381701E-02-1.17209614E-02 4.72511950E-03-1.57025965E-02 +46 10-1.55565369E-04 3.43258803E-03-4.11784612E-02 9.00190106E-02 3.08787096E-01 +46 11-9.11077657E-03-3.46288840E-02 6.09700906E-02 2.27326753E-01 9.28904557E-04 +46 12-4.47816131E-04 2.37394804E-03 3.06222473E-02 5.32252367E-02-3.89596409E-03 +46 13-4.77594800E-04 3.82155388E-03 3.11960473E-02 1.17554297E-04-5.87799497E-04 +46 14 1.01173832E-02-8.68416136E-02-2.08445485E-01-4.76171165E-04 7.92969717E-03 +46 15-6.27846800E-02-1.53127584E-01 1.54328053E-03-3.33043432E-03-7.90383970E-02 +46 16 4.19053313E-02 3.90572000E-03-9.05745190E-03-4.98826310E-02 3.04651834E-02 +46 17 4.51984303E-03 8.19110715E-04-1.62100571E-03-7.57200121E-03 6.12767537E-04 +46 18-8.76836730E-03-7.45811883E-03-6.45502267E-03 2.29039252E-03-6.27934880E-03 +46 19-1.31272369E-03 4.42562297E-03 3.19636665E-03 4.77678076E-03-8.55567240E-03 +46 20 7.85556347E-04-2.07667781E-03-9.50421328E-03-1.69115465E-02 4.11670385E-03 +46 21-1.04464749E-02-2.93427402E-03 1.25480078E-02 1.58186320E-02-1.17693455E-02 +46 22-2.29539986E-02-5.97234577E-04 1.77663681E-02-5.15097312E-03 9.37361713E-03 +46 23-1.88787395E-02-4.82025498E-02 2.78075093E-03 4.01271816E-02-1.82204738E-02 +46 24-3.57679607E-02 6.36808128E-03 1.32956117E-03 4.24170039E-03-1.59837926E-03 +46 25-2.27385906E-03-4.13641987E-04-2.84357002E-03-2.31645284E-03-3.21155324E-03 +46 26 4.05017136E-03 5.42375860E-03 6.44351987E-03 1.53970398E-02-1.91363006E-03 +46 27 6.98933135E-03 4.00444514E-03 2.09860943E-03 +47 1 1.93160073E-04 5.04286976E-04-2.26380765E-02 6.20119874E-02 1.87135999E-01 +47 2 2.15882148E-03-1.56993840E-02 4.70824298E-02 1.38085668E-01 2.79993590E-03 +47 3-3.71950945E-03 3.57205874E-02-6.45875837E-02-2.14317001E-01-2.79295296E-02 +47 4 1.67119254E-02-3.82783152E-02-1.65091673E-01-7.00113211E-05 1.21058604E-03 +47 5-3.62934176E-02 1.03876358E-01 2.79369638E-01-4.15363246E-03-2.33693239E-02 +47 6 7.37663492E-02 2.02806267E-01-1.44418187E-03 3.51730761E-03-1.62948693E-02 +47 7 2.26175108E-02 7.39264913E-02 1.55026484E-02-1.38653155E-02 1.48885445E-02 +47 8 5.38533027E-02 6.05858120E-03-7.84533253E-03-4.08581461E-02-1.22762150E-02 +47 9-3.54506025E-02-5.04759925E-02-4.24770529E-02-1.32384076E-02-2.51361884E-02 +47 10-2.26098852E-03 7.34108070E-03 8.49901046E-03-3.06540659E-02-1.22089279E-01 +47 11 4.93538202E-03 6.49096017E-03-3.82335459E-02-9.65932929E-02-3.02340701E-03 +47 12 1.30955635E-02 1.41637177E-02-1.06344393E-01-2.72996771E-01-2.61557170E-03 +47 13 4.81168816E-02-5.63877794E-02-1.68805465E-01-1.96787440E-04 3.37666426E-04 +47 14-1.56809752E-02 2.00753235E-02 5.28899178E-02 4.20831928E-03-1.16772372E-02 +47 15 1.66730420E-02 4.08594006E-02-3.09213799E-03 1.15468635E-02-1.48333756E-01 +47 16-5.70000543E-02 9.85997185E-02-1.73585299E-02-1.02995648E-01-4.45589480E-02 +47 17 7.46284871E-02-2.39287235E-03 6.19562235E-03-1.06025528E-02 1.84104443E-02 +47 18 1.53217265E-02 8.60553259E-03-8.16417168E-03 1.09459510E-02 1.32912512E-02 +47 19 9.23334935E-04-6.16148607E-04 2.65007867E-03-8.00824835E-03-1.17588861E-02 +47 20-1.33514458E-02-4.34754683E-03 2.70479277E-04 2.45266232E-03-9.75823520E-03 +47 21 2.80314718E-02 6.75996451E-02 5.03885251E-03-5.86178178E-02 4.11502100E-02 +47 22-2.32266022E-02 7.17089701E-03 3.84853016E-02 1.62103990E-02-4.24767462E-02 +47 23 2.75729601E-02 1.32428094E-01 2.23318840E-01-1.99835082E-02 1.57089013E-02 +47 24 1.04291990E-01 1.83698807E-01-5.40054504E-03-4.62274433E-03 3.44056948E-03 +47 25 2.28179638E-03 4.99497373E-04-5.57945557E-03 4.49490969E-04-4.04271316E-04 +47 26-4.40495918E-03-5.59739044E-03 1.65794050E-02 8.53442237E-03-2.72117938E-03 +47 27 3.42974703E-03 9.18782719E-03 1.30549432E-02 $END $GRAD E= -648.1464652559 GMAX= 0.0009572 GRMS= 0.0002642 -CARBON 6. -9.5723882898E-04 -5.2362986731E-04 8.5011382388E-05 -CARBON 6. -8.6859703135E-04 -4.2782770274E-04 1.5591697448E-05 -CARBON 6. 2.0706644641E-04 4.6455787353E-04 -1.3113279846E-04 -CARBON 6. 4.0201046049E-04 -1.0213567562E-04 5.3996942315E-05 -CARBON 6. -2.7984155988E-04 -9.0616473759E-06 1.6503353894E-04 -CARBON 6. 2.2860738021E-04 7.5364367860E-05 2.6788058249E-04 -CARBON 6. 4.9653925522E-04 3.4586835834E-04 -2.1113897821E-04 -OXYGEN 8. -1.2869239732E-04 1.8438133267E-04 -1.2187995973E-04 -OXYGEN 8. -1.2860013775E-05 9.0357891598E-05 7.9689529339E-05 -OXYGEN 8. 1.4735799484E-04 5.4053723313E-05 3.4063686855E-04 -CARBON 6. -6.0225375678E-05 -3.9985884389E-04 -3.3407240681E-04 -CARBON 6. 3.4849741120E-04 1.0865139680E-04 -2.4367033591E-04 -OXYGEN 8. -3.0117487032E-04 -1.0370441507E-04 1.9443240507E-04 -HYDROGEN 1. -1.9393513315E-05 3.4145621726E-05 -3.7899397885E-05 -HYDROGEN 1. 3.6852439814E-04 2.2444589347E-04 -5.0416921819E-06 -HYDROGEN 1. 2.6485352394E-04 1.0988858713E-04 -4.5398046267E-05 -HYDROGEN 1. -1.4614849427E-05 -1.1910268901E-04 5.0349893005E-05 -HYDROGEN 1. -2.3205553384E-05 1.0339584817E-05 8.1860701324E-06 -HYDROGEN 1. 8.6069595486E-05 7.9391707313E-05 -1.3152405581E-04 -HYDROGEN 1. 6.8916633845E-05 -5.5530407084E-05 4.8778074772E-05 -HYDROGEN 1. 4.7400888167E-05 -4.0595086117E-05 -4.7829313335E-05 +CARBON 6. -9.5723880815E-04 -5.2362987437E-04 8.5011383195E-05 +CARBON 6. -8.6859701591E-04 -4.2782769887E-04 1.5591664394E-05 +CARBON 6. 2.0706642892E-04 4.6455785850E-04 -1.3113280505E-04 +CARBON 6. 4.0201045640E-04 -1.0213567467E-04 5.3996961025E-05 +CARBON 6. -2.7984154988E-04 -9.0616592533E-06 1.6503349339E-04 +CARBON 6. 2.2860738286E-04 7.5364369346E-05 2.6788063574E-04 +CARBON 6. 4.9653925976E-04 3.4586831610E-04 -2.1113903616E-04 +OXYGEN 8. -1.2869250165E-04 1.8438148677E-04 -1.2187999912E-04 +OXYGEN 8. -1.2859928930E-05 9.0357985809E-05 7.9690085452E-05 +OXYGEN 8. 1.4735806945E-04 5.4053636269E-05 3.4063688219E-04 +CARBON 6. -6.0225287348E-05 -3.9985897851E-04 -3.3407243117E-04 +CARBON 6. 3.4849721531E-04 1.0865140589E-04 -2.4367071622E-04 +OXYGEN 8. -3.0117483283E-04 -1.0370437643E-04 1.9443233597E-04 +HYDROGEN 1. -1.9393495841E-05 3.4145622706E-05 -3.7899408087E-05 +HYDROGEN 1. 3.6852439680E-04 2.2444589807E-04 -5.0416850243E-06 +HYDROGEN 1. 2.6485352372E-04 1.0988857917E-04 -4.5398054466E-05 +HYDROGEN 1. -1.4614848657E-05 -1.1910268337E-04 5.0349899701E-05 +HYDROGEN 1. -2.3205548670E-05 1.0339581469E-05 8.1860683033E-06 +HYDROGEN 1. 8.6069572612E-05 7.9391706836E-05 -1.3152404124E-04 +HYDROGEN 1. 6.8916629558E-05 -5.5530403704E-05 4.8778071512E-05 +HYDROGEN 1. 4.7400882564E-05 -4.0595076796E-05 -4.7829307827E-05 $END -------------------- DATA FROM NSERCH= 19 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0904510818 -0.1925222814 0.3283402885 - CARBON 6.0 0.7990286014 2.0728537252 -0.6518374374 - CARBON 6.0 2.8340718370 0.9435483893 0.0164208995 - CARBON 6.0 2.1856428832 2.0802229913 -0.4827173336 - CARBON 6.0 -3.6442128968 0.9373333825 -0.0932222005 - CARBON 6.0 0.6915232018 -0.2267991716 0.1585066689 - CARBON 6.0 0.0579981670 0.9346290218 -0.3306957838 - OXYGEN 8.0 0.6339051921 -2.5029667524 0.9330281668 - OXYGEN 8.0 -1.9264286688 1.1620137266 1.6338953837 - OXYGEN 8.0 -1.3264787978 -1.5574774933 0.2777852819 - CARBON 6.0 0.0355732768 -1.5091710836 0.4953338301 - CARBON 6.0 -2.2566637877 1.0412621631 0.4603319581 - OXYGEN 8.0 -1.3253418959 1.0008273715 -0.5932131913 - HYDROGEN 1.0 -1.6545183675 -2.4450580105 0.5405731773 - HYDROGEN 1.0 2.5719134761 -1.0859326212 0.7084662429 - HYDROGEN 1.0 0.2740623032 2.9402517072 -1.0339814480 - HYDROGEN 1.0 3.9091731491 0.9420478814 0.1588725357 - HYDROGEN 1.0 2.7531417037 2.9699722022 -0.7353540284 - HYDROGEN 1.0 -3.7402072526 -0.0023597133 -0.6457211308 - HYDROGEN 1.0 -4.3672514099 0.9702191586 0.7221323263 - HYDROGEN 1.0 -3.8370027663 1.7551251970 -0.7952706922 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:32:46 2014 + CARBON 6.0 2.0904510816 -0.1925222815 0.3283402882 + CARBON 6.0 0.7990286020 2.0728537258 -0.6518374372 + CARBON 6.0 2.8340718372 0.9435483889 0.0164208990 + CARBON 6.0 2.1856428838 2.0802229914 -0.4827173338 + CARBON 6.0 -3.6442128963 0.9373333805 -0.0932222006 + CARBON 6.0 0.6915232017 -0.2267991710 0.1585066689 + CARBON 6.0 0.0579981673 0.9346290226 -0.3306957837 + OXYGEN 8.0 0.6339051909 -2.5029667519 0.9330281667 + OXYGEN 8.0 -1.9264286681 1.1620137237 1.6338953829 + OXYGEN 8.0 -1.3264787990 -1.5574774911 0.2777852836 + CARBON 6.0 0.0355732760 -1.5091710826 0.4953338305 + CARBON 6.0 -2.2566637873 1.0412621616 0.4603319578 + OXYGEN 8.0 -1.3253418955 1.0008273727 -0.5932131916 + HYDROGEN 1.0 -1.6545183694 -2.4450580079 0.5405731795 + HYDROGEN 1.0 2.5719134759 -1.0859326214 0.7084662425 + HYDROGEN 1.0 0.2740623040 2.9402517081 -1.0339814476 + HYDROGEN 1.0 3.9091731495 0.9420478807 0.1588725348 + HYDROGEN 1.0 2.7531417048 2.9699722019 -0.7353540285 + HYDROGEN 1.0 -3.7402072511 -0.0023597145 -0.6457211326 + HYDROGEN 1.0 -4.3672514096 0.9702191549 0.7221323261 + HYDROGEN 1.0 -3.8370027663 1.7551251956 -0.7952706916 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:02:21 2014 C9H8O4 -E(R-B3LYP)= -648.1464731450, E(NUC)= 778.1973323297, 13 ITERS +E(R-B3LYP)= -648.1464731450, E(NUC)= 778.1973324367, 13 ITERS $VEC - 1 1 3.48943103E-06-1.36000806E-04 3.44026100E-04 3.04403991E-04-6.27312645E-05 - 1 2-6.25014476E-03 9.01851841E-04-1.87268939E-03 7.54348266E-04-1.38138283E-05 - 1 3-1.14267675E-04 8.51030670E-05 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3.23714510E-03 8.77064549E-03 1.28546138E-02 $END $GRAD E= -648.1464731450 GMAX= 0.0006588 GRMS= 0.0002331 -CARBON 6. -6.4028867955E-04 -3.9945655431E-04 -1.0220050019E-04 -CARBON 6. -6.5876007869E-04 -3.2549075502E-04 7.7005932211E-05 -CARBON 6. 1.1437042995E-04 4.5520110222E-04 -1.7033208544E-04 -CARBON 6. 4.1020644140E-04 -1.6734448808E-04 9.4142788380E-05 -CARBON 6. -8.9478960241E-05 3.2132833147E-05 -5.2675246365E-05 -CARBON 6. 1.3114791133E-04 8.6727374935E-06 5.7229461637E-04 -CARBON 6. 2.4781798229E-04 3.7644165715E-04 -4.0372204633E-04 -OXYGEN 8. -9.2080268893E-05 1.3930452265E-04 -5.9669978643E-05 -OXYGEN 8. -1.6389325888E-05 -8.3083443358E-06 8.2515145406E-05 -OXYGEN 8. 1.2140251674E-04 6.9008057002E-05 4.5492577543E-04 -CARBON 6. -4.3225261050E-05 -3.4515739481E-04 -4.9544830012E-04 -CARBON 6. 2.3183974493E-04 2.5932666375E-04 -2.1104970174E-04 -OXYGEN 8. -1.5300641984E-04 -2.0169334030E-04 2.5597242083E-04 -HYDROGEN 1. 2.8300225138E-05 2.8732886248E-05 -1.3635277481E-04 -HYDROGEN 1. 2.2517763166E-04 1.4234068308E-04 3.7463571357E-05 -HYDROGEN 1. 1.8893874148E-04 6.2813621406E-05 -8.3018816397E-05 -HYDROGEN 1. -2.2695871357E-05 -1.0301816586E-04 1.3445351286E-04 -HYDROGEN 1. -6.0979334679E-05 1.7816432208E-05 -5.8803708399E-05 -HYDROGEN 1. 4.3479079277E-05 2.4339827077E-05 -2.7280306112E-05 -HYDROGEN 1. 4.4285432787E-05 -8.1180228558E-05 4.6971339526E-05 -HYDROGEN 1. -1.0061928063E-05 1.5518254264E-05 4.4808361438E-05 +CARBON 6. -6.4028871250E-04 -3.9945656248E-04 -1.0220049033E-04 +CARBON 6. -6.5876005702E-04 -3.2549073130E-04 7.7005937270E-05 +CARBON 6. 1.1437044464E-04 4.5520104474E-04 -1.7033205718E-04 +CARBON 6. 4.1020637454E-04 -1.6734444393E-04 9.4142750636E-05 +CARBON 6. -8.9479029305E-05 3.2132835584E-05 -5.2675089841E-05 +CARBON 6. 1.3114791580E-04 8.6728365283E-06 5.7229456795E-04 +CARBON 6. 2.4781802799E-04 3.7644157393E-04 -4.0372196604E-04 +OXYGEN 8. -9.2080134452E-05 1.3930436385E-04 -5.9669903553E-05 +OXYGEN 8. -1.6389465888E-05 -8.3084414450E-06 8.2514333492E-05 +OXYGEN 8. 1.2140239118E-04 6.9008115580E-05 4.5492577580E-04 +CARBON 6. -4.3225317760E-05 -3.4515729503E-04 -4.9544833253E-04 +CARBON 6. 2.3183998292E-04 2.5932668059E-04 -2.1104913214E-04 +OXYGEN 8. -1.5300649500E-04 -2.0169331520E-04 2.5597254066E-04 +HYDROGEN 1. 2.8300218020E-05 2.8732902286E-05 -1.3635277825E-04 +HYDROGEN 1. 2.2517764795E-04 1.4234069220E-04 3.7463563614E-05 +HYDROGEN 1. 1.8893874310E-04 6.2813626306E-05 -8.3018810719E-05 +HYDROGEN 1. -2.2695870777E-05 -1.0301814907E-04 1.3445350177E-04 +HYDROGEN 1. -6.0979317138E-05 1.7816421362E-05 -5.8803699337E-05 +HYDROGEN 1. 4.3479107498E-05 2.4339848651E-05 -2.7280361988E-05 +HYDROGEN 1. 4.4285433501E-05 -8.1180230707E-05 4.6971332386E-05 +HYDROGEN 1. -1.0061903586E-05 1.5518227243E-05 4.4808317961E-05 $END -------------------- DATA FROM NSERCH= 20 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0903916475 -0.1911905378 0.3297422171 - CARBON 6.0 0.8003441940 2.0728261100 -0.6553700508 - CARBON 6.0 2.8345196549 0.9433789018 0.0152896464 - CARBON 6.0 2.1866697402 2.0793649008 -0.4869315041 - CARBON 6.0 -3.6441122684 0.9422775596 -0.0929319674 - CARBON 6.0 0.6910350330 -0.2248622443 0.1599804438 - CARBON 6.0 0.0580756105 0.9356678328 -0.3314082102 - OXYGEN 8.0 0.6314339212 -2.4990672691 0.9405083565 - OXYGEN 8.0 -1.9255970736 1.1478280118 1.6358180187 - OXYGEN 8.0 -1.3262285383 -1.5571229943 0.2714192099 - CARBON 6.0 0.0345825763 -1.5066614281 0.4973711134 - CARBON 6.0 -2.2564573674 1.0379507050 0.4614780711 - OXYGEN 8.0 -1.3251414398 1.0040306527 -0.5927646831 - HYDROGEN 1.0 -1.6544540373 -2.4450712246 0.5330203088 - HYDROGEN 1.0 2.5692153236 -1.0851222930 0.7120585507 - HYDROGEN 1.0 0.2746303007 2.9389929782 -1.0393713418 - HYDROGEN 1.0 3.9095929055 0.9424619508 0.1580307515 - HYDROGEN 1.0 2.7550306233 2.9677522680 -0.7424400715 - HYDROGEN 1.0 -3.7434568262 0.0066851873 -0.6518180102 - HYDROGEN 1.0 -4.3673177962 0.9715488546 0.7224463054 - HYDROGEN 1.0 -3.8345450067 1.7657564687 -0.7889315271 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:35:46 2014 + CARBON 6.0 2.0903916475 -0.1911905377 0.3297422175 + CARBON 6.0 0.8003441937 2.0728261097 -0.6553700510 + CARBON 6.0 2.8345196547 0.9433789021 0.0152896469 + CARBON 6.0 2.1866697398 2.0793649009 -0.4869315039 + CARBON 6.0 -3.6441122686 0.9422775602 -0.0929319670 + CARBON 6.0 0.6910350331 -0.2248622446 0.1599804436 + CARBON 6.0 0.0580756105 0.9356678323 -0.3314082104 + OXYGEN 8.0 0.6314339214 -2.4990672692 0.9405083568 + OXYGEN 8.0 -1.9255970735 1.1478280140 1.6358180193 + OXYGEN 8.0 -1.3262285377 -1.5571229959 0.2714192082 + CARBON 6.0 0.0345825766 -1.5066614286 0.4973711129 + CARBON 6.0 -2.2564573674 1.0379507058 0.4614780714 + OXYGEN 8.0 -1.3251414401 1.0040306519 -0.5927646831 + HYDROGEN 1.0 -1.6544540365 -2.4450712264 0.5330203071 + HYDROGEN 1.0 2.5692153240 -1.0851222926 0.7120585511 + HYDROGEN 1.0 0.2746303003 2.9389929778 -1.0393713421 + HYDROGEN 1.0 3.9095929053 0.9424619515 0.1580307522 + HYDROGEN 1.0 2.7550306229 2.9677522681 -0.7424400710 + HYDROGEN 1.0 -3.7434568269 0.0066851873 -0.6518180087 + HYDROGEN 1.0 -4.3673177963 0.9715488566 0.7224463058 + HYDROGEN 1.0 -3.8345450064 1.7657564685 -0.7889315277 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:04:34 2014 C9H8O4 -E(R-B3LYP)= -648.1464777986, E(NUC)= 778.2943527789, 13 ITERS +E(R-B3LYP)= -648.1464777986, E(NUC)= 778.2943527082, 13 ITERS $VEC - 1 1 3.53508524E-06-1.35445127E-04 3.44102580E-04 3.03129572E-04-6.36906307E-05 - 1 2-6.24488858E-03 9.00644368E-04-1.86494553E-03 7.49236241E-04-1.38340944E-05 - 1 3-1.14461109E-04 8.51018271E-05 4.56008113E-05-8.67117699E-06 1.94551194E-03 - 1 4-1.92668392E-03-6.67570789E-04 2.39778527E-05-4.11956039E-05-3.34617608E-04 - 1 5 1.72816853E-05-5.25120875E-05 2.15234482E-05 3.49224507E-03-1.89555093E-03 - 1 6-5.23313122E-04-4.17128989E-05 4.73243695E-06 5.18981657E-05-8.76932858E-05 - 1 7 2.26983317E-05-1.56166714E-05-1.77601326E-04-1.23930281E-04 1.01671193E-03 - 1 8-4.07345532E-04 1.22758509E-05 1.08645292E-04-1.82418485E-06-3.00678668E-05 - 1 9 1.04762777E-05-4.38035124E-04-2.84569162E-04 2.89504432E-04-5.90029099E-05 - 1 10 2.90992371E-05 1.91528658E-04-2.67434383E-04 2.68491447E-04-1.28133240E-04 - 1 11-2.28875644E-03 8.12611790E-03-5.92840504E-03 3.22019923E-03-3.53783541E-05 - 1 12-2.32863074E-04 3.96716586E-05-2.08092977E-05 1.93528665E-06 5.96066490E-03 - 1 13 1.27044155E-03-5.51640202E-03 2.13246115E-03-7.94477445E-04-7.43301562E-04 - 1 14-2.46301415E-05-1.51654335E-04 4.76067350E-05 3.84235943E-03 1.35236303E-03 - 1 15 1.82421166E-03-4.00460550E-04 2.03366444E-04 2.07383243E-04 4.76646242E-05 - 1 16-7.64693830E-05-2.83105813E-05-5.94846237E-04-1.86459077E-04 3.58137466E-04 - 1 17 2.89386603E-04 9.95153945E-01 3.01963215E-02 1.45327449E-03-1.29434772E-03 - 1 18 7.69641438E-04-2.29678375E-02-5.86725420E-03 1.33368496E-03-1.67239126E-03 - 1 19 3.71985624E-05-4.82296088E-05-1.36919475E-04 5.74668008E-05-4.65694925E-05 - 1 20 5.37561330E-03-1.33634907E-02 7.29437651E-04-2.49694405E-03-1.62255132E-05 - 1 21-2.64334407E-04-2.92605354E-05 1.56158640E-04 5.76565543E-05 1.43671804E-03 - 1 22 3.28646718E-04-5.53254993E-04-2.90044402E-04-4.85371472E-04 4.72948645E-05 - 1 23-3.81569607E-05-7.59328100E-06 2.98336277E-06-5.21914936E-04 2.84097832E-04 - 1 24 6.39775142E-04-4.12894071E-04 7.30415413E-04 1.59109878E-03-9.17302043E-05 - 1 25-8.04777881E-05-1.30486025E-04-2.00507935E-04 2.75466165E-05 4.86220016E-04 - 1 26-9.50303356E-05-2.47435786E-04 8.25809048E-05 2.17563576E-05 1.28731723E-05 - 1 27 2.64509271E-05 4.21074515E-06-1.06245126E-04 - 2 1 3.37191018E-05 1.07568220E-04 3.07221978E-04-9.40569495E-05 6.08530480E-05 - 2 2-8.04930420E-03 2.09720458E-03-3.59715352E-03 1.69435389E-03-7.60153960E-05 - 2 3-6.29402630E-04-9.19009651E-05-7.56470386E-05 2.25247113E-05 1.04485870E-02 - 2 4 4.99234828E-03-6.69956123E-03 2.93201610E-03-4.43623969E-05-3.35458886E-04 - 2 5 5.08868332E-05-4.17935148E-05 2.80204281E-05 5.58470886E-03-3.24712368E-03 - 2 6-1.83805756E-04-4.25995983E-04 2.92146549E-05 7.97708568E-05 3.04957605E-04 - 2 7 2.56914085E-05 2.40123198E-05-7.58420096E-03 2.31004783E-03 2.56738775E-03 - 2 8-5.93112549E-04 3.81061587E-06-7.94239035E-05-1.32678894E-04-1.60139884E-05 - 2 9 3.69349917E-05-1.97790845E-04-5.00275647E-04 2.73438694E-04 9.07983041E-04 - 2 10-1.66846313E-05-1.42371876E-04-2.18801900E-04-3.51360912E-04 1.31086656E-04 - 2 11 6.27620115E-03 7.46419462E-03 1.17783647E-02-3.45344925E-03 1.56002766E-04 - 2 12 1.28624062E-03 1.37353719E-04 1.27085866E-04-4.76642269E-05-6.51148721E-03 - 2 13-1.87815816E-02 1.62950614E-04-2.07641102E-03-1.09078337E-05 5.17819281E-06 - 2 14 3.83278430E-05 1.79527221E-05 5.55471091E-06-3.13123360E-04-3.69109385E-04 - 2 15-4.75735753E-04 4.73365136E-05-1.30820061E-04 8.97997092E-05 1.83924098E-04 - 2 16-7.12831882E-06 6.08144083E-05-3.38131287E-04-1.30910763E-03 1.48253463E-04 - 2 17 6.39042126E-04 5.00399991E-04 5.35264089E-05-9.72766078E-05 3.94668038E-06 - 2 18 3.97161303E-05-1.15333563E-04 3.57715378E-04-4.37545929E-04-1.42800775E-05 - 2 19-4.47463728E-05-1.96843091E-04 9.65544885E-05 2.42246260E-04-6.94745041E-05 - 2 20 8.01931018E-03 2.53308983E-03 3.64076978E-03-6.22196113E-04 3.60511900E-05 - 2 21 1.01119635E-04 5.14090038E-04 1.16723082E-04-3.20242063E-05 4.71118438E-03 - 2 22 2.98030178E-03-5.63390908E-04-3.38834243E-03 9.95204996E-01 3.10187268E-02 - 2 23 8.55299786E-04-6.77630914E-05 1.78255742E-03-2.70259312E-02-3.86902278E-03 - 2 24 4.66492901E-04-4.41330044E-03-2.66691813E-05 3.68894507E-04-1.39639368E-04 - 2 25-9.40250656E-04 4.60160998E-04 2.68278469E-03 7.65295765E-05 7.86429491E-04 - 2 26-4.75484046E-05-4.90871004E-04 6.99214096E-05 1.65168183E-04-1.38693300E-04 - 2 27-6.84652596E-05 7.16184811E-05-6.93909146E-05 - 3 1-2.61784564E-07-2.60112223E-05 4.07601592E-05-2.61303908E-05-1.88043847E-06 - 3 2-5.68115241E-04 2.48017695E-04 1.02241357E-04 1.06469757E-04 5.02496114E-07 - 3 3 5.75353936E-05-5.57058984E-05-9.66565786E-06 6.60827448E-05 5.90482912E-04 - 3 4 1.36912088E-04-3.60743140E-04 3.72387874E-05 1.17300793E-06 5.04667821E-06 - 3 5 9.77157554E-06-6.81155494E-06 2.87467115E-06-6.64904420E-05 3.39030274E-05 - 3 6 4.73752840E-05-6.89120839E-05-2.90946237E-06-3.18294807E-05 2.57521221E-05 - 3 7 2.35335560E-06-1.98547332E-05-1.40555526E-04-4.92262291E-05-1.26888513E-05 - 3 8 1.01938120E-04-4.60816248E-06-1.58528918E-04 2.35983807E-05-2.67067376E-05 - 3 9-5.48656710E-05 3.27477027E-03 2.24558873E-03 1.95039358E-04-2.01829679E-03 - 3 10 1.86687775E-05 1.98560935E-04-8.44151871E-05 1.09972245E-05 1.85657072E-05 - 3 11-5.78927535E-04 1.25715430E-03 5.87504049E-04-1.97697507E-04 4.56544506E-05 - 3 12 5.00148082E-04-2.03356149E-04 8.05207551E-05-1.78731438E-04 1.59474616E-04 - 3 13-1.31672042E-03-5.89287997E-04-1.57157237E-04-6.21742564E-05-9.71022760E-06 - 3 14 6.24315362E-06 9.44672646E-06-8.89098850E-06 7.18949413E-05-8.28831357E-05 - 3 15-5.53342828E-05 3.84110079E-06 9.95171662E-01 3.02633654E-02-5.97218868E-04 - 3 16-2.31701777E-04-2.43495441E-03-2.45187007E-02 1.65188213E-03 7.98019427E-04 - 3 17 7.28484066E-03-1.88341035E-04 2.05385497E-04-3.33836757E-05 1.41804708E-04 - 3 18 9.30271546E-05-3.47851046E-04 6.63178775E-05-5.84588579E-04-3.06773837E-04 - 3 19-2.06215783E-06 8.15342441E-05-8.26685913E-05 8.51786564E-05-2.96229254E-06 - 3 20 8.06109144E-04 2.50120950E-04 5.65024303E-04-7.78756437E-05 2.49757649E-04 - 3 21 3.12129838E-04-2.10252293E-04 1.19731962E-04-7.97085717E-05 9.34223838E-03 - 3 22 4.72277335E-03 6.90350398E-04 1.18728032E-02 1.65259766E-04 6.92572282E-05 - 3 23 3.16962889E-04 1.39359366E-05-2.10904958E-05-1.44866675E-04-2.38513650E-03 - 3 24-7.22912865E-06-1.09591754E-03-3.97537591E-05-7.23640147E-05 1.06291331E-05 - 3 25 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3.73585830E-02 1.61440509E-02-4.22369270E-02 -47 23 2.89045787E-02 1.35074962E-01 2.22064793E-01-2.05685835E-02 1.73096614E-02 -47 24 1.06491334E-01 1.82448816E-01-5.33795815E-03-4.57294799E-03 3.70495554E-03 -47 25 2.43735623E-03 4.26252968E-04-5.54222530E-03 3.36350355E-04-4.67296729E-04 -47 26-4.49923041E-03-5.83980609E-03 1.65979213E-02 8.12112219E-03-2.63497418E-03 -47 27 3.08416866E-03 8.47253935E-03 1.27120579E-02 +47 8 5.30804578E-02 5.86483816E-03-7.55139710E-03-3.97725114E-02-1.17025609E-02 +47 9-3.45842984E-02-4.87626093E-02-4.16089689E-02-1.29696195E-02-2.42936833E-02 +47 10-2.19971211E-03 7.04373505E-03 8.61931291E-03-3.09099948E-02-1.22464008E-01 +47 11 5.03834842E-03 7.42792751E-03-3.95877271E-02-9.63503296E-02-3.08913583E-03 +47 12 1.30706159E-02 1.31766841E-02-1.08602230E-01-2.72537122E-01-1.63101222E-03 +47 13 4.83284488E-02-5.82424679E-02-1.68385382E-01-2.13637191E-04 3.06485478E-04 +47 14-1.62220649E-02 2.11460011E-02 5.24803463E-02 4.96639428E-03-1.21073555E-02 +47 15 1.76867927E-02 4.04677383E-02-3.06377197E-03 1.13842865E-02-1.43864214E-01 +47 16-6.11867159E-02 9.62403058E-02-1.69956914E-02-1.00024358E-01-4.80985443E-02 +47 17 7.28424754E-02-2.35984073E-03 6.09798630E-03-1.11982236E-02 1.82573816E-02 +47 18 1.51285440E-02 8.32353879E-03-8.55702904E-03 1.07368889E-02 1.32538744E-02 +47 19 9.74302304E-04-7.07723551E-04 2.94651719E-03-8.36832073E-03-1.16272031E-02 +47 20-1.46522608E-02-5.15911508E-03 5.57170657E-04 2.21566384E-03-9.79659589E-03 +47 21 2.80305531E-02 6.67503216E-02 6.57440170E-03-5.84476623E-02 4.15022226E-02 +47 22-2.17785404E-02 7.47666908E-03 3.73585830E-02 1.61440509E-02-4.22369270E-02 +47 23 2.89045788E-02 1.35074962E-01 2.22064793E-01-2.05685834E-02 1.73096614E-02 +47 24 1.06491334E-01 1.82448816E-01-5.33795815E-03-4.57294800E-03 3.70495551E-03 +47 25 2.43735619E-03 4.26252948E-04-5.54222534E-03 3.36350371E-04-4.67296710E-04 +47 26-4.49923042E-03-5.83980611E-03 1.65979213E-02 8.12112222E-03-2.63497417E-03 +47 27 3.08416869E-03 8.47253937E-03 1.27120579E-02 $END $GRAD E= -648.1464777986 GMAX= 0.0006333 GRMS= 0.0001613 -CARBON 6. -1.0523611159E-04 -1.2848860782E-04 -2.0121066896E-04 -CARBON 6. -1.8310089173E-04 -8.5845424040E-05 1.0274205013E-04 -CARBON 6. 2.9348123111E-07 2.1122937285E-04 -1.1462639758E-04 -CARBON 6. 2.1654234127E-04 -1.3314974969E-04 5.6101302634E-05 -CARBON 6. 6.0090299968E-05 5.7725303316E-05 -1.1373932195E-04 -CARBON 6. -2.2217828743E-05 3.7443046311E-05 6.3327565580E-04 -CARBON 6. -1.1116998037E-05 1.5918691093E-04 -4.2329341021E-04 -OXYGEN 8. -1.6944178462E-05 -5.9617197412E-06 -2.7238968991E-05 -OXYGEN 8. -1.0181633532E-06 -7.0393432632E-05 -1.2400717391E-05 -OXYGEN 8. 1.9654503641E-06 1.8128876803E-04 4.4306620432E-04 -CARBON 6. 5.4675942325E-06 -1.4775764496E-04 -4.8238769889E-04 -CARBON 6. 6.4450406859E-05 2.8055802786E-04 -4.5104240299E-05 -OXYGEN 8. 8.2877325774E-06 -2.4283563747E-04 1.8617352035E-04 -HYDROGEN 1. 1.8484999277E-05 -5.5188439018E-05 -1.5621693440E-04 -HYDROGEN 1. 1.4180826058E-05 2.2653133545E-05 5.6079151011E-05 -HYDROGEN 1. 4.8231494328E-05 -7.3502391563E-06 -8.7605431667E-05 -HYDROGEN 1. -2.0002783828E-05 -3.1834212744E-05 1.5201855009E-04 -HYDROGEN 1. -5.5466698715E-05 9.9396905366E-06 -8.7278474574E-05 -HYDROGEN 1. 1.5557208484E-05 -4.8753345185E-06 1.2045958164E-05 -HYDROGEN 1. 8.5923265428E-06 -9.2897446649E-05 2.2283989939E-05 -HYDROGEN 1. -4.7040512089E-05 4.6553649039E-05 8.7315882061E-05 +CARBON 6. -1.0523615213E-04 -1.2848862923E-04 -2.0121063686E-04 +CARBON 6. -1.8310090845E-04 -8.5845427962E-05 1.0274202737E-04 +CARBON 6. 2.9351736491E-07 2.1122933732E-04 -1.1462638350E-04 +CARBON 6. 2.1654230791E-04 -1.3314970982E-04 5.6101291535E-05 +CARBON 6. 6.0090259096E-05 5.7725286404E-05 -1.1373934584E-04 +CARBON 6. -2.2217824896E-05 3.7443094736E-05 6.3327562254E-04 +CARBON 6. -1.1116931782E-05 1.5918686109E-04 -4.2329339131E-04 +OXYGEN 8. -1.6944343490E-05 -5.9615399454E-06 -2.7239051231E-05 +OXYGEN 8. -1.0179962034E-06 -7.0393321351E-05 -1.2399929940E-05 +OXYGEN 8. 1.9655331868E-06 1.8128872710E-04 4.4306619476E-04 +CARBON 6. 5.4676918073E-06 -1.4775777212E-04 -4.8238764208E-04 +CARBON 6. 6.4450215980E-05 2.8055796463E-04 -4.5104796593E-05 +OXYGEN 8. 8.2877459498E-06 -2.4283563788E-04 1.8617335730E-04 +HYDROGEN 1. 1.8484958548E-05 -5.5188507370E-05 -1.5621691417E-04 +HYDROGEN 1. 1.4180856493E-05 2.2653158893E-05 5.6079143549E-05 +HYDROGEN 1. 4.8231507505E-05 -7.3502386200E-06 -8.7605429924E-05 +HYDROGEN 1. -2.0002782531E-05 -3.1834198269E-05 1.5201853846E-04 +HYDROGEN 1. -5.5466675305E-05 9.9396806643E-06 -8.7278463157E-05 +HYDROGEN 1. 1.5557196641E-05 -4.8753238231E-06 1.2045946312E-05 +HYDROGEN 1. 8.5923321340E-06 -9.2897439508E-05 2.2283989984E-05 +HYDROGEN 1. -4.7040505203E-05 4.6553644083E-05 8.7315867771E-05 $END -------------------- DATA FROM NSERCH= 21 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0906443677 -0.1907178090 0.3303572622 - CARBON 6.0 0.8004042952 2.0725370824 -0.6565982917 - CARBON 6.0 2.8344847743 0.9433220278 0.0148704586 - CARBON 6.0 2.1864010290 2.0790781435 -0.4884155713 - CARBON 6.0 -3.6444971712 0.9459078701 -0.0923653209 - CARBON 6.0 0.6909685313 -0.2245363599 0.1603046827 - CARBON 6.0 0.0578673330 0.9353597395 -0.3316179649 - OXYGEN 8.0 0.6312033147 -2.4974547529 0.9447497710 - OXYGEN 8.0 -1.9255183441 1.1443889202 1.6369287430 - OXYGEN 8.0 -1.3251143286 -1.5591975357 0.2661950230 - CARBON 6.0 0.0347914687 -1.5063190521 0.4980802085 - CARBON 6.0 -2.2567691426 1.0375410838 0.4623865956 - OXYGEN 8.0 -1.3253967447 1.0046611119 -0.5922939504 - HYDROGEN 1.0 -1.6528642056 -2.4473059783 0.5278993600 - HYDROGEN 1.0 2.5680657908 -1.0851004368 0.7134031615 - HYDROGEN 1.0 0.2735823657 2.9379068546 -1.0409275880 - HYDROGEN 1.0 3.9096117152 0.9435028353 0.1572584277 - HYDROGEN 1.0 2.7552544594 2.9669305605 -0.7447086785 - HYDROGEN 1.0 -3.7464334765 0.0114036071 -0.6526216143 - HYDROGEN 1.0 -4.3679429828 0.9758171885 0.7227964057 - HYDROGEN 1.0 -3.8328293890 1.7710248708 -0.7870139469 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:38:45 2014 + CARBON 6.0 2.0906443674 -0.1907178088 0.3303572628 + CARBON 6.0 0.8004042949 2.0725370820 -0.6565982926 + CARBON 6.0 2.8344847740 0.9433220279 0.0148704587 + CARBON 6.0 2.1864010288 2.0790781432 -0.4884155720 + CARBON 6.0 -3.6444971716 0.9459078728 -0.0923653201 + CARBON 6.0 0.6909685311 -0.2245363599 0.1603046830 + CARBON 6.0 0.0578673328 0.9353597393 -0.3316179652 + OXYGEN 8.0 0.6312033152 -2.4974547520 0.9447497736 + OXYGEN 8.0 -1.9255183439 1.1443889185 1.6369287433 + OXYGEN 8.0 -1.3251143276 -1.5591975375 0.2661950197 + CARBON 6.0 0.0347914690 -1.5063190523 0.4980802088 + CARBON 6.0 -2.2567691427 1.0375410840 0.4623865960 + OXYGEN 8.0 -1.3253967451 1.0046611123 -0.5922939502 + HYDROGEN 1.0 -1.6528642041 -2.4473059802 0.5278993563 + HYDROGEN 1.0 2.5680657907 -1.0851004362 0.7134031627 + HYDROGEN 1.0 0.2735823656 2.9379068540 -1.0409275893 + HYDROGEN 1.0 3.9096117149 0.9435028356 0.1572584281 + HYDROGEN 1.0 2.7552544592 2.9669305600 -0.7447086798 + HYDROGEN 1.0 -3.7464334787 0.0114036105 -0.6526216142 + HYDROGEN 1.0 -4.3679429828 0.9758171918 0.7227964068 + HYDROGEN 1.0 -3.8328293883 1.7710248745 -0.7870139453 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:06:47 2014 C9H8O4 -E(R-B3LYP)= -648.1464807157, E(NUC)= 778.2455648196, 13 ITERS +E(R-B3LYP)= -648.1464807158, E(NUC)= 778.2455647960, 13 ITERS $VEC - 1 1 3.61579229E-06-1.34664153E-04 3.44053663E-04 3.02431296E-04-6.43462060E-05 - 1 2-6.24584883E-03 9.01745326E-04-1.86320039E-03 7.47579114E-04-1.38435312E-05 - 1 3-1.14630191E-04 8.51254017E-05 4.56875411E-05-8.84480816E-06 1.94407173E-03 - 1 4-1.92576292E-03-6.66892035E-04 2.83380926E-05-4.11873694E-05-3.34654303E-04 - 1 5 1.74691021E-05-5.23414236E-05 2.18238869E-05 3.49134850E-03-1.89679361E-03 - 1 6-5.23718451E-04-4.05606029E-05 4.74737188E-06 5.19514392E-05-8.76821156E-05 - 1 7 2.28718278E-05-1.53873869E-05-1.77625141E-04-1.23055356E-04 1.01548831E-03 - 1 8-4.09600214E-04 1.21758282E-05 1.07742184E-04-1.62242965E-06-2.97190510E-05 - 1 9 1.02697166E-05-4.34172081E-04-2.83064145E-04 2.87576798E-04-5.70948405E-05 - 1 10 2.91031379E-05 1.91241516E-04-2.67171146E-04 2.68104842E-04-1.29508323E-04 - 1 11-2.29126628E-03 8.12290129E-03-5.92465734E-03 3.24403989E-03-3.54217255E-05 - 1 12-2.33543747E-04 3.98676881E-05-2.02229730E-05 3.10224791E-06 5.97009455E-03 - 1 13 1.27166210E-03-5.51935387E-03 2.12693898E-03-7.94680615E-04-7.42531595E-04 - 1 14-2.45819225E-05-1.51768503E-04 4.74211021E-05 3.83793543E-03 1.35182677E-03 - 1 15 1.82501991E-03-3.96265192E-04 2.04380365E-04 2.07376741E-04 4.76933904E-05 - 1 16-7.69844907E-05-2.83983853E-05-5.92635269E-04-1.86014248E-04 3.58431922E-04 - 1 17 2.88963315E-04 9.95153937E-01 3.01946877E-02 1.45191268E-03-1.29114280E-03 - 1 18 7.79695535E-04-2.29609058E-02-5.86034646E-03 1.32396901E-03-1.70522731E-03 - 1 19 3.70910733E-05-4.79523185E-05-1.36938456E-04 5.69025485E-05-4.76594718E-05 - 1 20 5.36909486E-03-1.33507150E-02 7.03907845E-04-2.54508149E-03-1.60474532E-05 - 1 21-2.62210067E-04-2.88627310E-05 1.55065231E-04 5.82914619E-05 1.42703361E-03 - 1 22 3.25845339E-04-5.50316313E-04-2.90665749E-04-5.04531515E-04 4.64884476E-05 - 1 23-3.78973817E-05-7.86912907E-06 2.72581394E-06-5.18748047E-04 2.81916082E-04 - 1 24 6.40994591E-04-4.09684664E-04 7.31222895E-04 1.59201128E-03-9.16001397E-05 - 1 25-7.90907395E-05-1.30404956E-04-1.99921915E-04 2.78019169E-05 4.86993504E-04 - 1 26-9.49654851E-05-2.47368449E-04 8.25162301E-05 2.04349251E-05 1.25128822E-05 - 1 27 2.54975103E-05 4.28607632E-06-1.05126582E-04 - 2 1 3.38562828E-05 1.08565876E-04 3.07210976E-04-9.40004402E-05 6.09287114E-05 - 2 2-8.05076745E-03 2.09490894E-03-3.59660011E-03 1.69861769E-03-7.60633768E-05 - 2 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1.98942099E-01 8.79390855E-02 3.61675863E-03 8.64859554E-02 +45 10 1.14571480E-02-2.42640594E-02 3.42462844E-02 8.58965800E-02 8.24548825E-03 +45 11-1.29937698E-01 1.60830303E-02 8.84388395E-02 5.33528733E-03-4.96218771E-03 +45 12 7.69264347E-04-2.15415848E-02-7.66797472E-02-8.24232917E-02 3.46837562E-02 +45 13 6.49532156E-03-3.52757997E-02-3.60444348E-02-4.57514670E-04 3.81432814E-03 +45 14 2.67048489E-01 1.42436649E-01-3.10627693E-02-1.19104542E-02 1.79656409E-01 +45 15 8.84277663E-02-2.10712809E-02-1.68385108E-04-3.89831296E-03 4.66332538E-01 +45 16-5.00092577E-02-1.02107453E-01 2.32301712E-02 3.02360808E-01-3.88519693E-02 +45 17-7.44550625E-02-5.20899442E-03 4.87494464E-03 1.19666682E-01-6.19891883E-02 +45 18 2.69029391E-02 9.54723866E-02 1.11810866E-01-5.87636603E-02 2.83584790E-02 +45 19 6.46576249E-03-2.12438130E-02-1.20962756E-02-3.28146737E-02 1.71164173E-03 +45 20 4.09112719E-03 1.02421675E-01 4.03448348E-02 4.78748307E-03-1.72371218E-02 +45 21 4.32361608E-02-3.17022831E-02-1.07287098E-02-5.03172563E-02 5.44603780E-02 +45 22 1.45631652E-01-9.88377906E-04-9.63032267E-02 1.51685891E-02-1.85718051E-02 +45 23 7.39331063E-02 6.26479773E-02-1.54372200E-01-1.77820729E-01 8.95886938E-02 +45 24 5.20378106E-02-1.56980002E-01-3.19433332E-03-3.59090634E-02-9.56435667E-03 +45 25 2.06292226E-02 2.82789105E-03 5.99117798E-03 1.30065605E-02 1.15185902E-02 +45 26-1.21896459E-02-1.64692228E-02-3.16154808E-02-6.19323210E-02 1.13180303E-02 +45 27-3.25724011E-02-4.02245238E-02-5.22999435E-02 +46 1-6.98167390E-04 7.82655969E-04-2.53017587E-02 8.01353214E-02 2.19425642E-01 +46 2 1.33842475E-02-2.07560342E-02 5.80678538E-02 1.41160881E-01-3.17191198E-03 +46 3 6.27826755E-03 1.40289665E-02-9.62575451E-02-2.23002477E-01 2.09097187E-02 +46 4 1.51705648E-02-6.72688675E-02-1.56251784E-01-2.05789379E-04 7.61896005E-04 +46 5 4.29611763E-03-2.32131370E-02-5.32711679E-02-5.62459205E-03 6.79344647E-03 +46 6-1.43314544E-02-3.32886628E-02 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4.78059888E-03-7.67965637E-03 +46 19-1.54301533E-03 5.32672107E-03 3.73776007E-03 6.22114045E-03-8.74497067E-03 +46 20 6.42840647E-04-4.37851592E-03-1.18971097E-02-1.68354968E-02 4.45606336E-03 +46 21-1.13708802E-02-2.26191930E-03 1.21358005E-02 1.72312207E-02-1.24431811E-02 +46 22-2.57030734E-02-9.76237662E-04 2.06042555E-02-5.43832511E-03 9.63459929E-03 +46 23-2.08693921E-02-4.90546831E-02 5.46732962E-03 4.41358431E-02-2.05036009E-02 +46 24-3.69604558E-02 9.19073398E-03 8.12816459E-04 5.31847838E-03-1.54907925E-03 +46 25-2.88385362E-03-6.75083281E-04-3.38099468E-03-2.68119530E-03-3.92415575E-03 +46 26 4.23765645E-03 5.81826321E-03 6.96037443E-03 1.68284192E-02-2.23770847E-03 +46 27 7.75613171E-03 5.02574924E-03 3.49805105E-03 +47 1 1.31549813E-04 7.57681351E-04-2.29199297E-02 6.35211732E-02 1.87469220E-01 +47 2 1.46499806E-03-1.51712604E-02 4.81405698E-02 1.38355534E-01 3.07081576E-03 +47 3-4.42621812E-03 3.61763792E-02-6.58626184E-02-2.14692208E-01-2.93770005E-02 +47 4 1.57584843E-02-3.94822119E-02-1.65453595E-01-4.98073416E-05 1.17393407E-03 +47 5-3.71119216E-02 1.06551699E-01 2.78906711E-01-3.95287788E-03-2.41879171E-02 +47 6 7.59663841E-02 2.02405854E-01-1.57889472E-03 3.80919375E-03-1.64271909E-02 +47 7 2.27957915E-02 7.29523762E-02 1.65367681E-02-1.44686381E-02 1.54387429E-02 +47 8 5.29542379E-02 5.83412539E-03-7.50209013E-03-3.96041436E-02-1.15716534E-02 +47 9-3.44197160E-02-4.84742227E-02-4.14926873E-02-1.28489583E-02-2.41291688E-02 +47 10-2.20744634E-03 7.03307514E-03 8.71234279E-03-3.10635262E-02-1.22736178E-01 +47 11 5.18203550E-03 7.60131519E-03-3.98824924E-02-9.64497619E-02-3.09596947E-03 +47 12 1.30606540E-02 1.29530953E-02-1.08849985E-01-2.72513684E-01-1.47186439E-03 +47 13 4.83491441E-02-5.84374001E-02-1.68360849E-01-2.15767623E-04 2.97357513E-04 +47 14-1.64382632E-02 2.13564124E-02 5.24189242E-02 5.10390926E-03-1.22779031E-02 +47 15 1.78860591E-02 4.04070135E-02-3.05370941E-03 1.13458317E-02-1.43128021E-01 +47 16-6.14944727E-02 9.59116796E-02-1.69664881E-02-9.95490738E-02-4.83809184E-02 +47 17 7.25985040E-02-2.34845194E-03 6.06351807E-03-1.13942794E-02 1.82900761E-02 +47 18 1.52121680E-02 8.27429531E-03-8.64725519E-03 1.07467062E-02 1.33321465E-02 +47 19 9.91118633E-04-7.34278518E-04 3.02007804E-03-8.45869825E-03-1.15972580E-02 +47 20-1.49764016E-02-5.26640849E-03 5.91824209E-04 2.17682764E-03-9.81233464E-03 +47 21 2.80498699E-02 6.66559349E-02 6.72628546E-03-5.84569973E-02 4.16377199E-02 +47 22-2.14859062E-02 7.55712625E-03 3.71394603E-02 1.61457467E-02-4.22306462E-02 +47 23 2.91926704E-02 1.35343748E-01 2.21878624E-01-2.07306273E-02 1.76242892E-02 +47 24 1.06702648E-01 1.82259371E-01-5.30247157E-03-4.52770505E-03 3.70432209E-03 +47 25 2.37367150E-03 4.07606084E-04-5.55825027E-03 3.52764760E-04-4.28709807E-04 +47 26-4.54957127E-03-5.91841912E-03 1.65754312E-02 8.07904903E-03-2.60049210E-03 +47 27 3.02371617E-03 8.36228333E-03 1.26173130E-02 $END $GRAD -E= -648.1464807157 GMAX= 0.0005512 GRMS= 0.0001442 -CARBON 6. 2.9412088143E-04 8.4335804124E-05 -1.9259244614E-04 -CARBON 6. 2.1352402957E-04 1.1687905012E-04 6.9635939599E-05 -CARBON 6. -7.1045982439E-05 -7.2864402326E-05 -3.7490468806E-05 -CARBON 6. -2.3698581947E-05 -4.7401425431E-05 5.5473709371E-06 -CARBON 6. 1.4036264434E-04 5.0987734841E-05 -1.3260814065E-04 -CARBON 6. -1.3682737483E-04 1.0529244048E-04 5.5123446250E-04 -CARBON 6. -1.3705045516E-04 -1.0386876619E-04 -3.7371205007E-04 -OXYGEN 8. 1.7037367198E-05 -7.5820834984E-05 -4.9079016508E-05 -OXYGEN 8. 3.0646289133E-05 -2.1400504059E-05 7.0939997933E-05 -OXYGEN 8. -9.6811326151E-05 1.3773652154E-04 3.5578226680E-04 -CARBON 6. 6.6922998938E-05 -3.5283982454E-05 -3.6301065201E-04 -CARBON 6. -1.2603853159E-04 2.3828884516E-04 1.5885757644E-05 -OXYGEN 8. 1.1177145315E-04 -2.0573765210E-04 7.5877114628E-05 -HYDROGEN 1. 3.4903078008E-05 -6.4693940774E-05 -1.4905851109E-04 -HYDROGEN 1. -1.2827332715E-04 -5.8056628606E-05 5.6028393582E-05 -HYDROGEN 1. -5.9803936967E-05 -6.0561782602E-05 -7.8178794850E-05 -HYDROGEN 1. -1.3916074587E-05 4.7138246194E-05 1.2712912378E-04 -HYDROGEN 1. -1.8782420610E-05 -9.5699906737E-06 -8.1600161137E-05 -HYDROGEN 1. -1.8347183174E-05 -1.3518577311E-05 2.8475956491E-05 -HYDROGEN 1. -1.8196053028E-05 -8.1802670456E-05 -6.8425694346E-07 -HYDROGEN 1. -6.0497491679E-05 6.9922524366E-05 1.0147811796E-04 +E= -648.1464807158 GMAX= 0.0005512 GRMS= 0.0001442 +CARBON 6. 2.9412082199E-04 8.4335761356E-05 -1.9259243302E-04 +CARBON 6. 2.1352398267E-04 1.1687902988E-04 6.9635933352E-05 +CARBON 6. -7.1045980134E-05 -7.2864416363E-05 -3.7490472260E-05 +CARBON 6. -2.3698591110E-05 -4.7401417485E-05 5.5473754575E-06 +CARBON 6. 1.4036265634E-04 5.0987736055E-05 -1.3260816537E-04 +CARBON 6. -1.3682737257E-04 1.0529243989E-04 5.5123446859E-04 +CARBON 6. -1.3705039429E-04 -1.0386874427E-04 -3.7371207437E-04 +OXYGEN 8. 1.7037448613E-05 -7.5820863163E-05 -4.9079000259E-05 +OXYGEN 8. 3.0646180745E-05 -2.1400516096E-05 7.0939618877E-05 +OXYGEN 8. -9.6811368860E-05 1.3773642588E-04 3.5578227332E-04 +CARBON 6. 6.6922938435E-05 -3.5284010684E-05 -3.6301064375E-04 +CARBON 6. -1.2603845346E-04 2.3828887446E-04 1.5886055913E-05 +OXYGEN 8. 1.1177140278E-04 -2.0573761338E-04 7.5877190625E-05 +HYDROGEN 1. 3.4903169990E-05 -6.4693808418E-05 -1.4905855210E-04 +HYDROGEN 1. -1.2827330083E-04 -5.8056622584E-05 5.6028394165E-05 +HYDROGEN 1. -5.9803927163E-05 -6.0561777992E-05 -7.8178798223E-05 +HYDROGEN 1. -1.3916077881E-05 4.7138250383E-05 1.2712912758E-04 +HYDROGEN 1. -1.8782412029E-05 -9.5699989125E-06 -8.1600161246E-05 +HYDROGEN 1. -1.8347186502E-05 -1.3518583378E-05 2.8475979644E-05 +HYDROGEN 1. -1.8196052611E-05 -8.1802665833E-05 -6.8425188101E-07 +HYDROGEN 1. -6.0497489029E-05 6.9922539467E-05 1.0147813578E-04 $END -------------------- DATA FROM NSERCH= 22 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0908755675 -0.1906245969 0.3298935517 - CARBON 6.0 0.8011326395 2.0731608097 -0.6570307640 - CARBON 6.0 2.8349351932 0.9426179707 0.0132771225 - CARBON 6.0 2.1869519844 2.0788714223 -0.4898557584 - CARBON 6.0 -3.6444047430 0.9470775809 -0.0924486598 - CARBON 6.0 0.6908755634 -0.2237415485 0.1601937950 - CARBON 6.0 0.0581036285 0.9360449747 -0.3315962644 - OXYGEN 8.0 0.6296264035 -2.4951056610 0.9493517765 - OXYGEN 8.0 -1.9253773088 1.1381304188 1.6377002201 - OXYGEN 8.0 -1.3251125003 -1.5589527916 0.2627097661 - CARBON 6.0 0.0341245453 -1.5048476210 0.4994096136 - CARBON 6.0 -2.2567640936 1.0354068807 0.4629552018 - OXYGEN 8.0 -1.3251918181 1.0066014689 -0.5919997045 - HYDROGEN 1.0 -1.6533548274 -2.4464187412 0.5260534610 - HYDROGEN 1.0 2.5672237606 -1.0855904104 0.7129099383 - HYDROGEN 1.0 0.2736783718 2.9384332074 -1.0407286208 - HYDROGEN 1.0 3.9102446243 0.9430846526 0.1543025888 - HYDROGEN 1.0 2.7567832010 2.9660054549 -0.7464760091 - HYDROGEN 1.0 -3.7475898196 0.0143391181 -0.6554464631 - HYDROGEN 1.0 -4.3683726593 0.9761022038 0.7222600063 - HYDROGEN 1.0 -3.8309359342 1.7742393456 -0.7851814902 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:41:44 2014 + CARBON 6.0 2.0908755673 -0.1906245961 0.3298935517 + CARBON 6.0 0.8011326414 2.0731608106 -0.6570307663 + CARBON 6.0 2.8349351942 0.9426179700 0.0132771202 + CARBON 6.0 2.1869519863 2.0788714217 -0.4898557621 + CARBON 6.0 -3.6444047423 0.9470775827 -0.0924486602 + CARBON 6.0 0.6908755629 -0.2237415463 0.1601937959 + CARBON 6.0 0.0581036291 0.9360449768 -0.3315962649 + OXYGEN 8.0 0.6296263996 -2.4951056568 0.9493517836 + OXYGEN 8.0 -1.9253773078 1.1381304025 1.6377002213 + OXYGEN 8.0 -1.3251125013 -1.5589527885 0.2627097625 + CARBON 6.0 0.0341245433 -1.5048476175 0.4994096161 + CARBON 6.0 -2.2567640929 1.0354068757 0.4629552023 + OXYGEN 8.0 -1.3251918174 1.0066014732 -0.5919997044 + HYDROGEN 1.0 -1.6533548298 -2.4464187377 0.5260534578 + HYDROGEN 1.0 2.5672237587 -1.0855904100 0.7129099395 + HYDROGEN 1.0 0.2736783737 2.9384332081 -1.0407286238 + HYDROGEN 1.0 3.9102446253 0.9430846512 0.1543025859 + HYDROGEN 1.0 2.7567832040 2.9660054529 -0.7464760150 + HYDROGEN 1.0 -3.7475898205 0.0143391244 -0.6554464708 + HYDROGEN 1.0 -4.3683726588 0.9761022005 0.7222600059 + HYDROGEN 1.0 -3.8309359319 1.7742393531 -0.7851814843 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:09:00 2014 C9H8O4 -E(R-B3LYP)= -648.1464839931, E(NUC)= 778.2883457436, 13 ITERS +E(R-B3LYP)= -648.1464839931, E(NUC)= 778.2883459462, 13 ITERS $VEC - 1 1 3.68576795E-06-1.33964497E-04 3.44031643E-04 3.01458078E-04-6.54083481E-05 - 1 2-6.24430965E-03 9.01659406E-04-1.86127656E-03 7.46626052E-04-1.38294025E-05 - 1 3-1.14523468E-04 8.50935708E-05 4.55557618E-05-9.13047810E-06 1.94228851E-03 - 1 4-1.92585505E-03-6.63691304E-04 3.32680206E-05-4.11532835E-05-3.34482157E-04 - 1 5 1.75878280E-05-5.21519487E-05 2.21359340E-05 3.48846463E-03-1.89701248E-03 - 1 6-5.23209141E-04-3.87316162E-05 4.76313339E-06 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9-3.42687405E-02-4.81295467E-02-4.13298373E-02-1.27817938E-02-2.39782645E-02 +47 10-2.25403665E-03 7.11993328E-03 8.63684422E-03-3.11806928E-02-1.23085180E-01 +47 11 5.57709897E-03 7.74615281E-03-3.99472616E-02-9.66618766E-02-3.08676078E-03 +47 12 1.30409167E-02 1.27994982E-02-1.08962991E-01-2.72486572E-01-1.51967391E-03 +47 13 4.81665660E-02-5.84768273E-02-1.68379075E-01-2.15241851E-04 2.87995438E-04 +47 14-1.66264707E-02 2.15910938E-02 5.24541287E-02 5.18102267E-03-1.24210587E-02 +47 15 1.80828936E-02 4.04233233E-02-3.04264840E-03 1.13043983E-02-1.42232521E-01 +47 16-6.24191163E-02 9.55078829E-02-1.69655680E-02-9.89476909E-02-4.91223211E-02 +47 17 7.22999307E-02-2.32883872E-03 6.00436689E-03-1.15255552E-02 1.83129300E-02 +47 18 1.51950425E-02 8.19052372E-03-8.70915178E-03 1.07855406E-02 1.33410102E-02 +47 19 9.99602380E-04-7.53748621E-04 3.06693368E-03-8.53932337E-03-1.15926478E-02 +47 20-1.50665735E-02-5.30185780E-03 6.69041114E-04 2.13985659E-03-9.81099904E-03 +47 21 2.80219135E-02 6.64891412E-02 7.04243454E-03-5.84007887E-02 4.17343677E-02 +47 22-2.12106294E-02 7.58397905E-03 3.69851155E-02 1.61348090E-02-4.21826187E-02 +47 23 2.92756290E-02 1.35777410E-01 2.21814456E-01-2.09406710E-02 1.77232983E-02 +47 24 1.07023935E-01 1.82160482E-01-5.26180268E-03-4.43157024E-03 3.69871807E-03 +47 25 2.29068607E-03 4.14618784E-04-5.48156905E-03 3.85652574E-04-3.62459359E-04 +47 26-4.61785350E-03-6.01000178E-03 1.65569483E-02 8.00995055E-03-2.57491573E-03 +47 27 2.93578098E-03 8.24408349E-03 1.25446365E-02 $END $GRAD E= -648.1464839931 GMAX= 0.0005457 GRMS= 0.0001741 -CARBON 6. 5.4574801703E-04 2.3227772717E-04 -1.3611188385E-04 -CARBON 6. 5.0309701330E-04 2.7806494999E-04 5.0949054634E-05 -CARBON 6. -9.7913081772E-05 -3.4937799252E-04 4.4308253463E-05 -CARBON 6. -2.6016504913E-04 6.9397448316E-05 -6.7564389419E-05 -CARBON 6. 1.4224525529E-04 4.8209400028E-05 -6.2318136509E-05 -CARBON 6. -2.2524963522E-04 2.1002942125E-04 3.8026922214E-04 -CARBON 6. -1.5633550268E-04 -3.4753232273E-04 -2.6342423806E-04 -OXYGEN 8. 8.2300168752E-05 -1.7681750243E-04 -8.1281293857E-05 -OXYGEN 8. 2.8377107152E-05 7.8354463419E-06 -8.3348960380E-05 -OXYGEN 8. -2.0652971118E-04 1.4718598170E-04 2.5075721236E-04 -CARBON 6. 7.9598488879E-05 9.8068454762E-05 -1.6662544709E-04 -CARBON 6. -1.8846986354E-04 1.1793882052E-04 2.1269028632E-04 -OXYGEN 8. 1.3409631747E-04 -1.4941262067E-04 -2.4821732960E-05 -HYDROGEN 1. 3.2525236771E-05 -7.6983009524E-05 -1.2240261668E-04 -HYDROGEN 1. -2.0426722609E-04 -1.0458850768E-04 3.6566557776E-05 -HYDROGEN 1. -1.3479666931E-04 -9.3399425697E-05 -5.6575926687E-05 -HYDROGEN 1. -7.2746448761E-06 1.2558560815E-04 8.6034833833E-05 -HYDROGEN 1. 3.7542409617E-05 -3.9190520435E-05 -6.2586272831E-05 -HYDROGEN 1. -1.9051385295E-05 -1.1886069760E-06 4.7518597564E-07 -HYDROGEN 1. -3.3805105481E-05 -6.4988538664E-05 -1.9985038894E-05 -HYDROGEN 1. -5.1672138057E-05 6.8885797541E-05 8.4995329729E-05 +CARBON 6. 5.4574825477E-04 2.3227785882E-04 -1.3611192865E-04 +CARBON 6. 5.0309721402E-04 2.7806505789E-04 5.0949107785E-05 +CARBON 6. -9.7913125592E-05 -3.4937809765E-04 4.4308275470E-05 +CARBON 6. -2.6016513144E-04 6.9397465549E-05 -6.7564422419E-05 +CARBON 6. 1.4224531120E-04 4.8209433660E-05 -6.2318148298E-05 +CARBON 6. -2.2524972023E-04 2.1002943153E-04 3.8026921238E-04 +CARBON 6. -1.5633561565E-04 -3.4753238785E-04 -2.6342422412E-04 +OXYGEN 8. 8.2300250329E-05 -1.7681767362E-04 -8.1281268466E-05 +OXYGEN 8. 2.8377085912E-05 7.8353565111E-06 -8.3349260641E-05 +OXYGEN 8. -2.0652976651E-04 1.4718616509E-04 2.5075720750E-04 +CARBON 6. 7.9598456346E-05 9.8068670083E-05 -1.6662538424E-04 +CARBON 6. -1.8846983620E-04 1.1793876075E-04 2.1269052743E-04 +OXYGEN 8. 1.3409636729E-04 -1.4941266243E-04 -2.4821756344E-05 +HYDROGEN 1. 3.2525184619E-05 -7.6983115284E-05 -1.2240261567E-04 +HYDROGEN 1. -2.0426731994E-04 -1.0458855997E-04 3.6566552748E-05 +HYDROGEN 1. -1.3479673348E-04 -9.3399452895E-05 -5.6575920578E-05 +HYDROGEN 1. -7.2746426048E-06 1.2558564623E-04 8.6034843358E-05 +HYDROGEN 1. 3.7542417927E-05 -3.9190528775E-05 -6.2586290660E-05 +HYDROGEN 1. -1.9051374403E-05 -1.1886196148E-06 4.7518891844E-07 +HYDROGEN 1. -3.3805117018E-05 -6.4988545854E-05 -1.9985048136E-05 +HYDROGEN 1. -5.1672154119E-05 6.8885803581E-05 8.4995350126E-05 $END -------------------- DATA FROM NSERCH= 23 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0909112649 -0.1904222663 0.3292523746 - CARBON 6.0 0.8017550327 2.0738861201 -0.6578790605 - CARBON 6.0 2.8353254316 0.9418092584 0.0107795975 - CARBON 6.0 2.1874876657 2.0786152713 -0.4921079138 - CARBON 6.0 -3.6444460001 0.9504976273 -0.0916101902 - CARBON 6.0 0.6906813979 -0.2228884036 0.1597282974 - CARBON 6.0 0.0583428373 0.9368882069 -0.3318082213 - OXYGEN 8.0 0.6270358159 -2.4906401359 0.9592816035 - OXYGEN 8.0 -1.9247324889 1.1290761721 1.6394039968 - OXYGEN 8.0 -1.3239905547 -1.5608898306 0.2533589138 - CARBON 6.0 0.0332572814 -1.5031014856 0.5012831672 - CARBON 6.0 -2.2565599383 1.0326343677 0.4642138251 - OXYGEN 8.0 -1.3252083202 1.0092799109 -0.5912834812 - HYDROGEN 1.0 -1.6530702491 -2.4471276749 0.5199032251 - HYDROGEN 1.0 2.5667699950 -1.0856327792 0.7122522551 - HYDROGEN 1.0 0.2738431752 2.9393678356 -1.0404542708 - HYDROGEN 1.0 3.9108906312 0.9423879093 0.1498432615 - HYDROGEN 1.0 2.7585602229 2.9648258231 -0.7491614889 - HYDROGEN 1.0 -3.7508658486 0.0202110772 -0.6581004551 - HYDROGEN 1.0 -4.3686735781 0.9796685471 0.7228228348 - HYDROGEN 1.0 -3.8274511809 1.7804882168 -0.7819307778 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:44:43 2014 + CARBON 6.0 2.0909112649 -0.1904222656 0.3292523757 + CARBON 6.0 0.8017550325 2.0738861193 -0.6578790618 + CARBON 6.0 2.8353254314 0.9418092591 0.0107795984 + CARBON 6.0 2.1874876654 2.0786152711 -0.4921079145 + CARBON 6.0 -3.6444460003 0.9504976299 -0.0916101900 + CARBON 6.0 0.6906813978 -0.2228884036 0.1597282983 + CARBON 6.0 0.0583428369 0.9368882064 -0.3318082216 + OXYGEN 8.0 0.6270358166 -2.4906401364 0.9592816031 + OXYGEN 8.0 -1.9247324889 1.1290761715 1.6394039971 + OXYGEN 8.0 -1.3239905541 -1.5608898314 0.2533589132 + CARBON 6.0 0.0332572819 -1.5031014859 0.5012831670 + CARBON 6.0 -2.2565599384 1.0326343685 0.4642138253 + OXYGEN 8.0 -1.3252083203 1.0092799102 -0.5912834810 + HYDROGEN 1.0 -1.6530702477 -2.4471276767 0.5199032223 + HYDROGEN 1.0 2.5667699939 -1.0856327787 0.7122522575 + HYDROGEN 1.0 0.2738431745 2.9393678340 -1.0404542735 + HYDROGEN 1.0 3.9108906307 0.9423879103 0.1498432639 + HYDROGEN 1.0 2.7585602218 2.9648258231 -0.7491614908 + HYDROGEN 1.0 -3.7508658503 0.0202110800 -0.6581004548 + HYDROGEN 1.0 -4.3686735779 0.9796685495 0.7228228355 + HYDROGEN 1.0 -3.8274511813 1.7804882204 -0.7819307763 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:11:13 2014 C9H8O4 -E(R-B3LYP)= -648.1464897816, E(NUC)= 778.3077150698, 13 ITERS +E(R-B3LYP)= -648.1464897816, E(NUC)= 778.3077150455, 13 ITERS $VEC - 1 1 3.74720191E-06-1.33062893E-04 3.43621609E-04 2.99853015E-04-6.73859651E-05 - 1 2-6.23651912E-03 9.01270215E-04-1.85708690E-03 7.43721850E-04-1.38024300E-05 - 1 3-1.14377143E-04 8.48695881E-05 4.54182166E-05-9.67505159E-06 1.93851752E-03 - 1 4-1.91974497E-03-6.57877177E-04 4.35273216E-05-4.11036946E-05-3.34239647E-04 - 1 5 1.78382001E-05-5.17339011E-05 2.27837420E-05 3.48149666E-03-1.89695795E-03 - 1 6-5.21852257E-04-3.60490932E-05 4.79055480E-06 5.21343110E-05-8.75851384E-05 - 1 7 2.34951847E-05-1.45496639E-05-1.78994082E-04-1.18378214E-04 1.01015486E-03 - 1 8-4.12834568E-04 1.21971571E-05 1.07844393E-04-1.29474706E-06-2.93961597E-05 - 1 9 9.91181477E-06-4.30296030E-04-2.81506588E-04 2.89816279E-04-5.44294031E-05 - 1 10 2.90663341E-05 1.89913261E-04-2.64977557E-04 2.67164007E-04-1.33120174E-04 - 1 11-2.29514582E-03 8.09493537E-03-5.91277285E-03 3.29918789E-03-3.53609139E-05 - 1 12-2.33139295E-04 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+47 23 2.95562972E-02 1.36293656E-01 2.21661953E-01-2.11962830E-02 1.80278622E-02 +47 24 1.07401603E-01 1.81950262E-01-5.16860120E-03-4.23663571E-03 3.66026606E-03 +47 25 2.07263415E-03 3.95340702E-04-5.42171525E-03 4.68074513E-04-2.09782049E-04 +47 26-4.74675155E-03-6.18410240E-03 1.65201760E-02 7.95425099E-03-2.54397581E-03 +47 27 2.79473408E-03 8.07732871E-03 1.24226127E-02 $END $GRAD E= -648.1464897816 GMAX= 0.0006916 GRMS= 0.0002224 -CARBON 6. 6.6053041605E-04 3.3125097790E-04 9.9715546305E-06 -CARBON 6. 6.9158461674E-04 3.9405608594E-04 1.1315376961E-05 -CARBON 6. -8.0099574971E-05 -6.3440028738E-04 1.1485718156E-04 -CARBON 6. -5.0816192108E-04 2.2513218063E-04 -1.4174408937E-04 -CARBON 6. 8.7805072703E-05 3.9603604225E-05 1.7093821324E-05 -CARBON 6. -2.8369850598E-04 3.2048338275E-04 1.1086393995E-04 -CARBON 6. -7.2077061069E-05 -5.7332155039E-04 -1.2570835919E-04 -OXYGEN 8. 9.0177329523E-05 -2.0781522435E-04 -1.7775135790E-04 -OXYGEN 8. 4.9687293808E-05 1.1816160011E-04 -5.0236504942E-05 -OXYGEN 8. -2.4021081786E-04 8.3893220113E-05 7.9137264612E-05 -CARBON 6. 8.7409873979E-05 1.9128470671E-04 1.6454093501E-04 -CARBON 6. -2.5219159113E-04 -1.0878789630E-04 2.7325226063E-04 -OXYGEN 8. 1.0899262925E-04 -5.0075057448E-05 -1.5719699454E-04 -HYDROGEN 1. 1.5713940090E-05 -9.2758136352E-05 -7.0744445106E-05 -HYDROGEN 1. -2.1402662848E-04 -1.1635158399E-04 -7.5906421796E-06 -HYDROGEN 1. -1.7792548654E-04 -1.0904986359E-04 -2.3373656158E-05 -HYDROGEN 1. 6.0717095492E-07 2.0969669267E-04 2.5417709211E-05 -HYDROGEN 1. 1.2009887525E-04 -8.2749210735E-05 -2.9636196966E-05 -HYDROGEN 1. -1.8402689753E-05 2.5339214074E-05 -4.3777660965E-05 -HYDROGEN 1. -3.8894461555E-05 -2.6883959322E-05 -3.4571392069E-05 -HYDROGEN 1. -2.6918476300E-05 6.3291110654E-05 5.5881259353E-05 +CARBON 6. 6.6053069647E-04 3.3125111524E-04 9.9714317172E-06 +CARBON 6. 6.9158477535E-04 3.9405614077E-04 1.1315397606E-05 +CARBON 6. -8.0099676155E-05 -6.3440019266E-04 1.1485714006E-04 +CARBON 6. -5.0816182329E-04 2.2513206106E-04 -1.4174403264E-04 +CARBON 6. 8.7805260498E-05 3.9603625697E-05 1.7093640865E-05 +CARBON 6. -2.8369854835E-04 3.2048320877E-04 1.1086413613E-04 +CARBON 6. -7.2077355407E-05 -5.7332145228E-04 -1.2570850447E-04 +OXYGEN 8. 9.0177352078E-05 -2.0781528626E-04 -1.7775129222E-04 +OXYGEN 8. 4.9687298628E-05 1.1816154679E-04 -5.0236385757E-05 +OXYGEN 8. -2.4021083700E-04 8.3893245355E-05 7.9137326761E-05 +CARBON 6. 8.7409890625E-05 1.9128478673E-04 1.6454077320E-04 +CARBON 6. -2.5219171326E-04 -1.0878776212E-04 2.7325218518E-04 +OXYGEN 8. 1.0899280858E-04 -5.0075155151E-05 -1.5719693556E-04 +HYDROGEN 1. 1.5713953141E-05 -9.2758155173E-05 -7.0744484461E-05 +HYDROGEN 1. -2.1402677393E-04 -1.1635166878E-04 -7.5906040062E-06 +HYDROGEN 1. -1.7792554867E-04 -1.0904989488E-04 -2.3373676130E-05 +HYDROGEN 1. 6.0716905517E-07 2.0969666047E-04 2.5417755986E-05 +HYDROGEN 1. 1.2009880256E-04 -8.2749172536E-05 -2.9636237794E-05 +HYDROGEN 1. -1.8402731926E-05 2.5339163767E-05 -4.3777570840E-05 +HYDROGEN 1. -3.8894482746E-05 -2.6883979404E-05 -3.4571393086E-05 +HYDROGEN 1. -2.6918531642E-05 6.3291153138E-05 5.5881334691E-05 $END -------------------- DATA FROM NSERCH= 24 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0904120785 -0.1900686509 0.3279646620 - CARBON 6.0 0.8030693357 2.0752594851 -0.6595089154 - CARBON 6.0 2.8360753862 0.9405358054 0.0064744423 - CARBON 6.0 2.1890661471 2.0780814594 -0.4960323703 - CARBON 6.0 -3.6441343230 0.9551555071 -0.0899448180 - CARBON 6.0 0.6901701433 -0.2212102033 0.1589585445 - CARBON 6.0 0.0588774091 0.9390864534 -0.3323964917 - OXYGEN 8.0 0.6215836000 -2.4824324051 0.9765389064 - OXYGEN 8.0 -1.9231189770 1.1115076986 1.6419089922 - OXYGEN 8.0 -1.3224293373 -1.5629100640 0.2382169778 - CARBON 6.0 0.0311893489 -1.4996926522 0.5042993013 - CARBON 6.0 -2.2556503121 1.0273119496 0.4659759033 - OXYGEN 8.0 -1.3250524048 1.0144241369 -0.5901359786 - HYDROGEN 1.0 -1.6536518593 -2.4466978382 0.5100086095 - HYDROGEN 1.0 2.5663461665 -1.0851517008 0.7111066657 - HYDROGEN 1.0 0.2757282382 2.9417642211 -1.0405005558 - HYDROGEN 1.0 3.9119633100 0.9397257722 0.1429768835 - HYDROGEN 1.0 2.7615528057 2.9630509276 -0.7541958565 - HYDROGEN 1.0 -3.7552460927 0.0294021596 -0.6630102957 - HYDROGEN 1.0 -4.3681394587 0.9828950799 0.7246705331 - HYDROGEN 1.0 -3.8225057812 1.7903059536 -0.7752469286 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:47:42 2014 + CARBON 6.0 2.0904120784 -0.1900686505 0.3279646618 + CARBON 6.0 0.8030693368 2.0752594857 -0.6595089166 + CARBON 6.0 2.8360753868 0.9405358049 0.0064744406 + CARBON 6.0 2.1890661482 2.0780814590 -0.4960323724 + CARBON 6.0 -3.6441343225 0.9551555082 -0.0899448179 + CARBON 6.0 0.6901701430 -0.2212102020 0.1589585447 + CARBON 6.0 0.0588774093 0.9390864547 -0.3323964920 + OXYGEN 8.0 0.6215835972 -2.4824324020 0.9765389120 + OXYGEN 8.0 -1.9231189763 1.1115076888 1.6419089930 + OXYGEN 8.0 -1.3224293375 -1.5629100626 0.2382169741 + CARBON 6.0 0.0311893477 -1.4996926500 0.5042993028 + CARBON 6.0 -2.2556503116 1.0273119467 0.4659759037 + OXYGEN 8.0 -1.3250524044 1.0144241395 -0.5901359783 + HYDROGEN 1.0 -1.6536518606 -2.4466978362 0.5100086069 + HYDROGEN 1.0 2.5663461649 -1.0851517009 0.7111066660 + HYDROGEN 1.0 0.2757282393 2.9417642217 -1.0405005570 + HYDROGEN 1.0 3.9119633107 0.9397257708 0.1429768814 + HYDROGEN 1.0 2.7615528070 2.9630509267 -0.7541958599 + HYDROGEN 1.0 -3.7552460936 0.0294021632 -0.6630102994 + HYDROGEN 1.0 -4.3681394583 0.9828950783 0.7246705334 + HYDROGEN 1.0 -3.8225057800 1.7903059579 -0.7752469247 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:13:27 2014 C9H8O4 -E(R-B3LYP)= -648.1464976392, E(NUC)= 778.4268514927, 13 ITERS +E(R-B3LYP)= -648.1464976392, E(NUC)= 778.4268516176, 13 ITERS $VEC - 1 1 3.71994965E-06-1.32361932E-04 3.42579467E-04 2.97081189E-04-7.04852925E-05 - 1 2-6.21133482E-03 8.96336584E-04-1.84807280E-03 7.36940710E-04-1.37534066E-05 - 1 3-1.14082552E-04 8.42753734E-05 4.51420920E-05-1.05528955E-05 1.93164872E-03 - 1 4-1.90802116E-03-6.46990778E-04 6.00272738E-05-4.09894531E-05-3.33487196E-04 - 1 5 1.80632173E-05-5.09959960E-05 2.37362652E-05 3.46581276E-03-1.89291709E-03 - 1 6-5.17254513E-04-3.17678056E-05 4.81539358E-06 5.21862357E-05-8.72521828E-05 - 1 7 2.41187902E-05-1.35782889E-05-1.83945003E-04-1.12850974E-04 1.00331669E-03 - 1 8-4.16265599E-04 1.22438106E-05 1.08098367E-04-1.01444402E-06-2.90243971E-05 - 1 9 9.50452354E-06-4.27418252E-04-2.80388090E-04 2.92314886E-04-5.15736673E-05 - 1 10 2.88255109E-05 1.86912357E-04-2.61322449E-04 2.65936034E-04-1.36762291E-04 - 1 11-2.28005829E-03 8.04419537E-03-5.88863815E-03 3.35478676E-03-3.52519772E-05 - 1 12-2.32275757E-04 3.74444254E-05-1.59457109E-05 1.24708380E-05 5.97136665E-03 - 1 13 1.27151649E-03-5.51901030E-03 2.04340313E-03-7.94005649E-04-7.38659757E-04 - 1 14-2.51121038E-05-1.51830321E-04 4.77873612E-05 3.81385110E-03 1.35303924E-03 - 1 15 1.82031821E-03-3.85925547E-04 2.16619443E-04 2.19199936E-04 4.90297754E-05 - 1 16-8.03655441E-05-2.95542775E-05-6.32436073E-04-1.89255261E-04 3.70531550E-04 - 1 17 3.05678988E-04 9.95153694E-01 3.01896424E-02 1.43254080E-03-1.26562103E-03 - 1 18 8.52792240E-04-2.29244865E-02-5.79692616E-03 1.25601915E-03-1.91463738E-03 - 1 19 3.69632669E-05-4.72633978E-05-1.37197975E-04 5.37979471E-05-5.38826485E-05 - 1 20 5.34270597E-03-1.32499170E-02 5.99773095E-04-2.81419618E-03-1.65284713E-05 - 1 21-2.69452908E-04-2.97293512E-05 1.57561631E-04 6.36254695E-05 1.45441639E-03 - 1 22 3.40264269E-04-5.60128027E-04-2.83727582E-04-5.08436888E-04 5.02205732E-05 - 1 23-3.59420259E-05-1.05009944E-05 1.22831697E-06-5.29209062E-04 2.72791540E-04 - 1 24 6.55884465E-04-3.96773800E-04 7.31377161E-04 1.59568430E-03-8.99908197E-05 - 1 25-7.47087702E-05-1.28975518E-04-1.97671945E-04 2.85999634E-05 4.87670911E-04 - 1 26-9.40088820E-05-2.45476900E-04 8.40279294E-05 1.90338108E-05 1.23411373E-05 - 1 27 2.31807825E-05 3.98483835E-06-1.03466125E-04 - 2 1 3.40625213E-05 1.09857417E-04 3.06592704E-04-9.52224191E-05 6.08341817E-05 - 2 2-8.06224499E-03 2.10654992E-03-3.57485381E-03 1.70752742E-03-7.65323694E-05 - 2 3-6.31636546E-04-9.21165890E-05-7.64342768E-05 2.24220501E-05 1.04647342E-02 - 2 4 4.95703721E-03-6.70350087E-03 2.91452549E-03-4.42969229E-05-3.35311243E-04 - 2 5 5.13738757E-05-4.17161894E-05 2.79072423E-05 5.57120397E-03-3.24764113E-03 - 2 6-1.71550135E-04-4.11932867E-04 2.90933519E-05 7.98419095E-05 3.04278609E-04 - 2 7 2.42275118E-05 2.29870371E-05-7.57202117E-03 2.31065322E-03 2.56027934E-03 - 2 8-6.07419518E-04 3.45180758E-06-8.21539927E-05-1.31904311E-04-1.51909936E-05 - 2 9 3.69479395E-05-1.74072070E-04-4.90251679E-04 2.48757581E-04 9.17218227E-04 - 2 10-1.61925869E-05-1.40436672E-04-2.20154200E-04-3.50188649E-04 1.31829677E-04 - 2 11 6.26136154E-03 7.51291808E-03 1.16989294E-02-3.48274578E-03 1.55221103E-04 - 2 12 1.28199490E-03 1.36678136E-04 1.33165724E-04-4.88752508E-05-6.47920132E-03 - 2 13-1.87564440E-02 1.47715928E-04-1.99909065E-03-7.03434291E-06 9.46891946E-06 - 2 14 3.81805566E-05 1.75150221E-05 3.90235827E-06-3.33649269E-04-3.65689840E-04 - 2 15-4.76296129E-04 5.93114670E-05-1.32065958E-04 8.93026582E-05 1.83232891E-04 - 2 16-7.66466912E-06 6.06509097E-05-3.43421759E-04-1.30774507E-03 1.34093971E-04 - 2 17 6.44573422E-04 5.23673502E-04 5.74001825E-05-9.65160906E-05 3.47855160E-06 - 2 18 3.56875276E-05-1.16859378E-04 3.56429080E-04-4.28473136E-04-6.21298540E-07 - 2 19-4.40127414E-05-1.87558773E-04 9.32643806E-05 2.43959396E-04-7.05574868E-05 - 2 20 7.99710228E-03 2.53763414E-03 3.60035893E-03-6.36363963E-04 3.57326289E-05 - 2 21 1.03811464E-04 5.13854977E-04 1.17380969E-04-3.30746185E-05 4.70155834E-03 - 2 22 2.99390626E-03-4.97023836E-04-3.39144257E-03 9.95205089E-01 3.10156889E-02 - 2 23 8.56247780E-04-1.10523778E-04 1.78163665E-03-2.70043512E-02-3.86680264E-03 - 2 24 5.79076872E-04-4.40776721E-03-2.38187719E-05 3.67977368E-04-1.37442855E-04 - 2 25-9.37360331E-04 4.55170408E-04 2.67706662E-03 7.70535969E-05 7.86753314E-04 - 2 26-4.81548974E-05-4.91377610E-04 7.06869264E-05 1.53396297E-04-1.40486040E-04 - 2 27-6.99569316E-05 7.06402025E-05-6.12563402E-05 - 3 1-4.54316366E-07-2.82059086E-05 4.10700612E-05-2.50646501E-05-1.50624351E-06 - 3 2-5.45245320E-04 2.55221046E-04 1.40095066E-04 8.84824791E-05 5.40650527E-08 - 3 3 5.16085157E-05-5.04211301E-05-8.45219586E-06 6.42339446E-05 5.74427979E-04 - 3 4 5.24377032E-05-3.52169781E-04 3.66886266E-05 1.17029823E-06 4.49470219E-06 - 3 5 1.03834782E-05-6.57972519E-06 2.53152370E-06-9.06323183E-05 4.55954921E-05 - 3 6 6.51779645E-05-7.06938721E-05-3.26289387E-06-3.38224472E-05 2.44255643E-05 - 3 7 2.29559544E-06-1.93489111E-05-8.20619276E-05-8.52727421E-05-1.28047177E-05 - 3 8 9.12716838E-05-5.19126549E-06-1.62781995E-04 2.47261933E-05-2.48860767E-05 - 3 9-5.40860345E-05 3.31995800E-03 2.26758533E-03 2.05344190E-04-2.01472603E-03 - 3 10 1.83254075E-05 1.92432411E-04-8.11910128E-05 1.26404666E-05 1.41133286E-05 - 3 11-5.68224122E-04 1.24325332E-03 4.51236425E-04-1.46357155E-04 4.55391754E-05 - 3 12 5.01720349E-04-2.07392731E-04 8.87080702E-05-1.75762505E-04 2.00185139E-04 - 3 13-1.22819750E-03-6.57226897E-04-1.29183546E-04-1.05922774E-04-1.12203866E-05 - 3 14 6.57785207E-06 7.69400936E-06-8.73348058E-06 6.82020301E-05-7.24828084E-05 - 3 15-4.47673844E-05 3.93342499E-06 9.95171805E-01 3.02660559E-02-6.00788313E-04 - 3 16-1.79598773E-04-2.43867895E-03-2.45398634E-02 1.66027886E-03 6.41486131E-04 - 3 17 7.30346910E-03-2.00306116E-04 2.17148465E-04-3.23464338E-05 1.37694498E-04 - 3 18 9.40580450E-05-3.85552690E-04 6.14251372E-05-5.62712583E-04-3.18608443E-04 - 3 19-8.88510287E-08 1.01878643E-04-8.62425816E-05 8.38030922E-05-8.04052750E-06 - 3 20 6.99222147E-04 1.93759381E-04 4.84754980E-04-6.87791685E-05 2.50175412E-04 - 3 21 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9-3.35811817E-02-4.67832894E-02-4.06572124E-02-1.23475273E-02-2.32699046E-02 +47 10-2.45808776E-03 7.49440023E-03 8.43979130E-03-3.14469274E-02-1.23574798E-01 +47 11 7.19592423E-03 8.81097602E-03-4.03705577E-02-9.67125925E-02-3.05160473E-03 +47 12 1.29160999E-02 1.19684489E-02-1.09435542E-01-2.72682307E-01-1.26118398E-03 +47 13 4.75703707E-02-5.89074844E-02-1.68487279E-01-2.14682163E-04 2.16382599E-04 +47 14-1.78365551E-02 2.26571285E-02 5.14900393E-02 5.81128931E-03-1.33533848E-02 +47 15 1.90419468E-02 3.95869164E-02-3.01288893E-03 1.11811570E-02-1.38695850E-01 +47 16-6.61030356E-02 9.37215960E-02-1.68826022E-02-9.65521215E-02-5.20922990E-02 +47 17 7.09784138E-02-2.22200083E-03 5.69735744E-03-1.24154438E-02 1.84886953E-02 +47 18 1.50532579E-02 7.65391644E-03-9.14537052E-03 1.09722551E-02 1.33301140E-02 +47 19 1.04276297E-03-8.45710452E-04 3.37012363E-03-8.92710992E-03-1.13130674E-02 +47 20-1.57895492E-02-5.69925031E-03 1.22312174E-03 1.88308924E-03-9.81072373E-03 +47 21 2.79547417E-02 6.57541649E-02 8.32625336E-03-5.81417733E-02 4.18963559E-02 +47 22-2.02091328E-02 7.64100681E-03 3.64443443E-02 1.60785024E-02-4.19695542E-02 +47 23 3.00034107E-02 1.37215349E-01 2.21427158E-01-2.15567778E-02 1.85336900E-02 +47 24 1.08105664E-01 1.81605869E-01-5.01632559E-03-3.90637482E-03 3.62216981E-03 +47 25 1.75208317E-03 3.60670506E-04-5.31810351E-03 5.90820545E-04 2.47627548E-05 +47 26-4.93811878E-03-6.44588825E-03 1.64765170E-02 7.85695092E-03-2.52374894E-03 +47 27 2.53869571E-03 7.79641688E-03 1.22534116E-02 $END $GRAD E= -648.1464976392 GMAX= 0.0007352 GRMS= 0.0002396 -CARBON 6. 4.7780605207E-04 3.0874715794E-04 2.2136399594E-04 -CARBON 6. 6.0150120466E-04 3.6318536038E-04 -9.5429374051E-06 -CARBON 6. -1.0479659997E-05 -7.3515901308E-04 1.0948338952E-04 -CARBON 6. -5.9496109233E-04 3.3095419220E-04 -1.7272700080E-04 -CARBON 6. -2.8398970396E-05 4.8914030836E-05 1.2379010368E-04 -CARBON 6. -2.4790332015E-04 3.4216438262E-04 -1.7693964178E-04 -CARBON 6. 9.6965693913E-05 -5.8654874825E-04 -1.1441761684E-05 -OXYGEN 8. 1.1280687703E-04 -2.1271767394E-04 -2.6957872984E-04 -OXYGEN 8. 3.1451587543E-05 2.2824162507E-04 -1.4212763008E-04 -OXYGEN 8. -2.1252644674E-04 -1.3383222138E-05 -9.0464386508E-05 -CARBON 6. 3.5167004903E-06 2.5306339838E-04 5.2104002604E-04 -CARBON 6. -1.6184397767E-04 -4.1082960776E-04 3.3105426682E-04 -OXYGEN 8. 7.0090680019E-06 4.5007710920E-05 -2.0258900572E-04 -HYDROGEN 1. 1.4857902140E-05 -4.1471291778E-05 -2.3046485981E-05 -HYDROGEN 1. -1.1861202306E-04 -8.2408043832E-05 -7.2840261997E-05 -HYDROGEN 1. -1.4942211813E-04 -8.2824247521E-05 1.7469855886E-05 -HYDROGEN 1. 5.1281697276E-06 2.3684757260E-04 -2.6298152469E-05 -HYDROGEN 1. 1.8030083136E-04 -1.1620358170E-04 -2.0538121380E-06 -HYDROGEN 1. 7.2663254339E-06 6.3810560831E-05 -1.0640111356E-04 -HYDROGEN 1. -2.5024945694E-05 1.8193066244E-05 -3.3709518326E-05 -HYDROGEN 1. 1.0562144471E-05 4.2416366159E-05 1.5558805786E-05 +CARBON 6. 4.7780626023E-04 3.0874729416E-04 2.2136397888E-04 +CARBON 6. 6.0150134581E-04 3.6318540794E-04 -9.5429124485E-06 +CARBON 6. -1.0479727334E-05 -7.3515898685E-04 1.0948336309E-04 +CARBON 6. -5.9496104687E-04 3.3095413010E-04 -1.7272697741E-04 +CARBON 6. -2.8398889544E-05 4.8914059343E-05 1.2379006383E-04 +CARBON 6. -2.4790334737E-04 3.4216425535E-04 -1.7693962867E-04 +CARBON 6. 9.6965472969E-05 -5.8654869272E-04 -1.1441795743E-05 +OXYGEN 8. 1.1280691800E-04 -2.1271777652E-04 -2.6957870261E-04 +OXYGEN 8. 3.1451591574E-05 2.2824159399E-04 -1.4212772144E-04 +OXYGEN 8. -2.1252642595E-04 -1.3383096176E-05 -9.0464416758E-05 +CARBON 6. 3.5166708938E-06 2.5306356706E-04 5.2104005022E-04 +CARBON 6. -1.6184399047E-04 -4.1082965662E-04 3.3105429903E-04 +OXYGEN 8. 7.0091675376E-06 4.5007676929E-05 -2.0258897636E-04 +HYDROGEN 1. 1.4857862843E-05 -4.1471367624E-05 -2.3046466037E-05 +HYDROGEN 1. -1.1861212568E-04 -8.2408110256E-05 -7.2840261314E-05 +HYDROGEN 1. -1.4942217156E-04 -8.2824265537E-05 1.7469863633E-05 +HYDROGEN 1. 5.1281726747E-06 2.3684755331E-04 -2.6298140542E-05 +HYDROGEN 1. 1.8030079000E-04 -1.1620356010E-04 -2.0538330477E-06 +HYDROGEN 1. 7.2663205625E-06 6.3810541962E-05 -1.0640109307E-04 +HYDROGEN 1. -2.5024960184E-05 1.8193063335E-05 -3.3709525352E-05 +HYDROGEN 1. 1.0562115683E-05 4.2416377642E-05 1.5558834793E-05 $END -------------------- DATA FROM NSERCH= 25 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0896115632 -0.1896682991 0.3266323565 - CARBON 6.0 0.8042772141 2.0763691402 -0.6613251044 - CARBON 6.0 2.8367688347 0.9396214709 0.0025417523 - CARBON 6.0 2.1908149875 2.0775138380 -0.4997398361 - CARBON 6.0 -3.6436769556 0.9593130880 -0.0877122723 - CARBON 6.0 0.6896520518 -0.2197404842 0.1580621576 - CARBON 6.0 0.0593339022 0.9413881450 -0.3332341174 - OXYGEN 8.0 0.6155306740 -2.4739647561 0.9942130653 - OXYGEN 8.0 -1.9212729901 1.0945336761 1.6444011727 - OXYGEN 8.0 -1.3204716893 -1.5651908885 0.2224724200 - CARBON 6.0 0.0290793391 -1.4965634336 0.5066106980 - CARBON 6.0 -2.2544593751 1.0225576587 0.4676832991 - OXYGEN 8.0 -1.3249318055 1.0193027673 -0.5888315345 - HYDROGEN 1.0 -1.6542531185 -2.4464516170 0.4992481058 - HYDROGEN 1.0 2.5661477984 -1.0842404681 0.7101867179 - HYDROGEN 1.0 0.2783274279 2.9442443657 -1.0410717322 - HYDROGEN 1.0 3.9128501431 0.9363781362 0.1374205240 - HYDROGEN 1.0 2.7637106541 2.9618328231 -0.7591979500 - HYDROGEN 1.0 -3.7590733990 0.0375554859 -0.6664329754 - HYDROGEN 1.0 -4.3668618240 0.9852948629 0.7276486871 - HYDROGEN 1.0 -3.8187159094 1.7990605266 -0.7682000661 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:50:42 2014 + CARBON 6.0 2.0896115632 -0.1896682990 0.3266323568 + CARBON 6.0 0.8042772136 2.0763691398 -0.6613251044 + CARBON 6.0 2.8367688344 0.9396214714 0.0025417530 + CARBON 6.0 2.1908149869 2.0775138381 -0.4997398356 + CARBON 6.0 -3.6436769557 0.9593130887 -0.0877122719 + CARBON 6.0 0.6896520519 -0.2197404848 0.1580621575 + CARBON 6.0 0.0593339019 0.9413881444 -0.3332341175 + OXYGEN 8.0 0.6155306745 -2.4739647567 0.9942130650 + OXYGEN 8.0 -1.9212729900 1.0945336791 1.6444011729 + OXYGEN 8.0 -1.3204716887 -1.5651908899 0.2224724190 + CARBON 6.0 0.0290793396 -1.4965634344 0.5066106974 + CARBON 6.0 -2.2544593751 1.0225576599 0.4676832992 + OXYGEN 8.0 -1.3249318058 1.0193027661 -0.5888315345 + HYDROGEN 1.0 -1.6542531177 -2.4464516187 0.4992481046 + HYDROGEN 1.0 2.5661477984 -1.0842404679 0.7101867184 + HYDROGEN 1.0 0.2783274271 2.9442443651 -1.0410717323 + HYDROGEN 1.0 3.9128501428 0.9363781368 0.1374205251 + HYDROGEN 1.0 2.7637106529 2.9618328238 -0.7591979494 + HYDROGEN 1.0 -3.7590733995 0.0375554856 -0.6664329733 + HYDROGEN 1.0 -4.3668618239 0.9852948649 0.7276486877 + HYDROGEN 1.0 -3.8187159097 1.7990605263 -0.7682000668 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:15:40 2014 C9H8O4 -E(R-B3LYP)= -648.1465042572, E(NUC)= 778.5551582743, 13 ITERS 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-3.0619594367E-04 -1.8057360077E-05 -OXYGEN 8. 5.6071174582E-05 -1.2094168293E-04 -3.0731855008E-04 -OXYGEN 8. 1.9502220542E-05 2.9893136076E-04 -4.8303750228E-05 -OXYGEN 8. -4.9890370889E-05 -6.8752914598E-05 -1.6715961534E-04 -CARBON 6. -7.8369175685E-05 2.0737700713E-04 6.4524877547E-04 -CARBON 6. -2.2395458268E-05 -5.9492892626E-04 1.5146163437E-04 -OXYGEN 8. -8.2243792352E-05 6.2833571531E-05 -1.3539788170E-04 -HYDROGEN 1. -1.3468212777E-05 -2.3812657458E-05 1.9227050771E-05 -HYDROGEN 1. 2.0835396299E-05 -2.2693825861E-05 -1.2168028516E-04 -HYDROGEN 1. -5.5590193484E-05 -2.2774800887E-05 4.2838455320E-05 -HYDROGEN 1. 4.0105309771E-06 1.5779524675E-04 -3.3176041168E-05 -HYDROGEN 1. 1.5187720216E-04 -1.0038722037E-04 -2.1875343854E-06 -HYDROGEN 1. 2.7517417644E-05 8.4876637234E-05 -1.3618546984E-04 -HYDROGEN 1. 1.2443950377E-06 4.0454157873E-05 -1.5187669448E-05 -HYDROGEN 1. 2.9354813614E-05 2.3422350246E-05 -4.1809921094E-06 +CARBON 6. 8.7446154528E-05 1.8140503748E-04 3.8917093667E-04 +CARBON 6. 2.3872491932E-04 1.6375470797E-04 -1.3117612979E-05 +CARBON 6. 6.1799613516E-05 -4.9588991710E-04 -7.4491847924E-06 +CARBON 6. -3.8720750980E-04 2.6719362370E-04 -1.0329685766E-04 +CARBON 6. -1.1413292728E-04 7.2381906639E-05 1.5498580852E-04 +CARBON 6. -1.0543624672E-04 1.9595225934E-04 -2.9023389813E-04 +CARBON 6. 2.1035013414E-04 -3.0619589443E-04 -1.8057404321E-05 +OXYGEN 8. 5.6071110711E-05 -1.2094167305E-04 -3.0731855132E-04 +OXYGEN 8. 1.9502283650E-05 2.9893139911E-04 -4.8303412383E-05 +OXYGEN 8. -4.9890299768E-05 -6.8752933802E-05 -1.6715962623E-04 +CARBON 6. -7.8369140028E-05 2.0737703493E-04 6.4524873694E-04 +CARBON 6. -2.2395539463E-05 -5.9492889660E-04 1.5146138156E-04 +OXYGEN 8. -8.2243714277E-05 6.2833540635E-05 -1.3539788979E-04 +HYDROGEN 1. -1.3468250346E-05 -2.3812709364E-05 1.9227067263E-05 +HYDROGEN 1. 2.0835348809E-05 -2.2693846987E-05 -1.2168027649E-04 +HYDROGEN 1. -5.5590204023E-05 -2.2774804625E-05 4.2838451119E-05 +HYDROGEN 1. 4.0105325671E-06 1.5779522112E-04 -3.3176032926E-05 +HYDROGEN 1. 1.5187716643E-04 -1.0038719748E-04 -2.1875441363E-06 +HYDROGEN 1. 2.7517395839E-05 8.4876623625E-05 -1.3618544625E-04 +HYDROGEN 1. 1.2443918696E-06 4.0454158373E-05 -1.5187670293E-05 +HYDROGEN 1. 2.9354795821E-05 2.3422361727E-05 -4.1809749603E-06 $END -------------------- DATA FROM NSERCH= 26 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890048904 -0.1896071259 0.3253772805 - CARBON 6.0 0.8052024221 2.0770294895 -0.6622919899 - CARBON 6.0 2.8373297045 0.9390721384 0.0002724116 - CARBON 6.0 2.1922406655 2.0770983938 -0.5016574284 - CARBON 6.0 -3.6432000298 0.9602452691 -0.0862128496 - CARBON 6.0 0.6893506603 -0.2189227133 0.1572441066 - CARBON 6.0 0.0596106851 0.9430574424 -0.3338223106 - OXYGEN 8.0 0.6113258499 -2.4686395353 1.0049292728 - OXYGEN 8.0 -1.9201398492 1.0845600460 1.6457773898 - OXYGEN 8.0 -1.3194779850 -1.5658684146 0.2133694246 - CARBON 6.0 0.0276662636 -1.4946672244 0.5073924121 - CARBON 6.0 -2.2535879946 1.0199996505 0.4686200173 - OXYGEN 8.0 -1.3247526379 1.0224390586 -0.5879164109 - HYDROGEN 1.0 -1.6551543386 -2.4453311167 0.4933016260 - HYDROGEN 1.0 2.5658355222 -1.0838974131 0.7092596852 - HYDROGEN 1.0 0.2806247870 2.9460488612 -1.0413117055 - HYDROGEN 1.0 3.9134520796 0.9334380160 0.1347058580 - HYDROGEN 1.0 2.7646449429 2.9615215408 -0.7618312930 - HYDROGEN 1.0 -3.7599759661 0.0402880485 -0.6675758031 - HYDROGEN 1.0 -4.3656503855 0.9842565547 0.7298604873 - HYDROGEN 1.0 -3.8178913910 1.8021647505 -0.7640365431 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:53:41 2014 + CARBON 6.0 2.0890048902 -0.1896071260 0.3253772802 + CARBON 6.0 0.8052024224 2.0770294896 -0.6622919898 + CARBON 6.0 2.8373297047 0.9390721383 0.0002724114 + CARBON 6.0 2.1922406659 2.0770983937 -0.5016574284 + CARBON 6.0 -3.6432000297 0.9602452684 -0.0862128498 + CARBON 6.0 0.6893506603 -0.2189227132 0.1572441065 + CARBON 6.0 0.0596106852 0.9430574427 -0.3338223106 + OXYGEN 8.0 0.6113258498 -2.4686395350 1.0049292729 + OXYGEN 8.0 -1.9201398494 1.0845600453 1.6457773898 + OXYGEN 8.0 -1.3194779853 -1.5658684142 0.2133694251 + CARBON 6.0 0.0276662635 -1.4946672243 0.5073924120 + CARBON 6.0 -2.2535879946 1.0199996504 0.4686200172 + OXYGEN 8.0 -1.3247526378 1.0224390591 -0.5879164108 + HYDROGEN 1.0 -1.6551543390 -2.4453311161 0.4933016270 + HYDROGEN 1.0 2.5658355223 -1.0838974131 0.7092596849 + HYDROGEN 1.0 0.2806247877 2.9460488616 -1.0413117054 + HYDROGEN 1.0 3.9134520797 0.9334380152 0.1347058578 + HYDROGEN 1.0 2.7646449431 2.9615215408 -0.7618312931 + HYDROGEN 1.0 -3.7599759653 0.0402880479 -0.6675758037 + HYDROGEN 1.0 -4.3656503855 0.9842565533 0.7298604870 + HYDROGEN 1.0 -3.8178913914 1.8021647499 -0.7640365431 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:17:53 2014 C9H8O4 -E(R-B3LYP)= -648.1465082619, E(NUC)= 778.6621124658, 13 ITERS 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1.20860383E-02 +47 25 1.32519291E-03 2.67230652E-04-5.27986322E-03 7.60600924E-04 3.29290812E-04 +47 26-5.17630771E-03-6.76451006E-03 1.64298361E-02 7.78654267E-03-2.58615942E-03 +47 27 2.07918089E-03 7.44504479E-03 1.20860383E-02 $END $GRAD E= -648.1465082619 GMAX= 0.0005659 GRMS= 0.0001417 -CARBON 6. -2.2434923076E-04 5.6438157702E-05 4.3251770440E-04 -CARBON 6. -1.0977801744E-04 -4.7312737583E-05 -8.2871815055E-06 -CARBON 6. 8.1115893032E-05 -1.1534469375E-04 -1.4452210092E-04 -CARBON 6. -5.7041468458E-05 9.0296787636E-05 9.5539888330E-06 -CARBON 6. -1.1570811531E-04 9.5865162033E-05 1.2541002311E-04 -CARBON 6. 4.2674928037E-05 -5.0535424494E-06 -2.1847038144E-04 -CARBON 6. 1.8928100528E-04 4.4067983245E-05 -9.4050579085E-05 -OXYGEN 8. 2.9241235752E-05 -4.1887523753E-05 -2.3282639786E-04 -OXYGEN 8. -9.9962700969E-06 2.7463601505E-04 -2.6952116984E-05 -OXYGEN 8. 5.1863839567E-05 -7.8186284823E-05 -1.2767705665E-04 -CARBON 6. -1.2900491838E-04 1.0750751412E-04 4.7949731964E-04 -CARBON 6. 1.0454823650E-04 -5.6593807181E-04 5.3618768918E-06 -OXYGEN 8. -1.0851513538E-04 7.5564232524E-06 4.1295255630E-06 -HYDROGEN 1. -5.5289640740E-06 3.5835534087E-05 2.3731099872E-05 -HYDROGEN 1. 1.0170157098E-04 8.7383792921E-06 -1.2829608023E-04 -HYDROGEN 1. 2.9058282210E-05 3.0035359352E-05 4.7826861240E-05 -HYDROGEN 1. -1.0039007666E-06 3.0287970277E-05 -6.0812760034E-06 -HYDROGEN 1. 5.7737485481E-05 -4.6759001366E-05 -2.3013248829E-05 -HYDROGEN 1. 3.4280451519E-05 7.8624815858E-05 -1.2434355556E-04 -HYDROGEN 1. 1.8193160424E-05 2.5460152033E-05 4.2442624831E-06 -HYDROGEN 1. 2.1229935736E-05 1.5131621531E-05 2.2473161146E-06 +CARBON 6. -2.2434934338E-04 5.6438095864E-05 4.3251770052E-04 +CARBON 6. -1.0977813973E-04 -4.7312801671E-05 -8.2871735204E-06 +CARBON 6. 8.1115908446E-05 -1.1534458279E-04 -1.4452213217E-04 +CARBON 6. -5.7041363815E-05 9.0296741171E-05 9.5540142927E-06 +CARBON 6. -1.1570812864E-04 9.5865163952E-05 1.2541004078E-04 +CARBON 6. 4.2674972503E-05 -5.0535846533E-06 -2.1847033839E-04 +CARBON 6. 1.8928102817E-04 4.4068066354E-05 -9.4050610438E-05 +OXYGEN 8. 2.9241222349E-05 -4.1887474207E-05 -2.3282640136E-04 +OXYGEN 8. -9.9962788912E-06 2.7463599992E-04 -2.6952084785E-05 +OXYGEN 8. 5.1863851780E-05 -7.8186300263E-05 -1.2767702391E-04 +CARBON 6. -1.2900492356E-04 1.0750744485E-04 4.7949727197E-04 +CARBON 6. 1.0454826887E-04 -5.6593803764E-04 5.3618102519E-06 +OXYGEN 8. -1.0851516602E-04 7.5564212474E-06 4.1295494107E-06 +HYDROGEN 1. -5.5289521314E-06 3.5835558907E-05 2.3731097998E-05 +HYDROGEN 1. 1.0170160651E-04 8.7383952990E-06 -1.2829607576E-04 +HYDROGEN 1. 2.9058314278E-05 3.0035374824E-05 4.7826858374E-05 +HYDROGEN 1. -1.0039028029E-06 3.0287934513E-05 -6.0812653882E-06 +HYDROGEN 1. 5.7737461883E-05 -4.6758987678E-05 -2.3013253748E-05 +HYDROGEN 1. 3.4280463517E-05 7.8624820051E-05 -1.2434356243E-04 +HYDROGEN 1. 1.8193165372E-05 2.5460144445E-05 4.2442674416E-06 +HYDROGEN 1. 2.1229938437E-05 1.5131612604E-05 2.2473095408E-06 $END -------------------- DATA FROM NSERCH= 27 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888034852 -0.1898044875 0.3243549808 - CARBON 6.0 0.8057601509 2.0772968627 -0.6625029122 - CARBON 6.0 2.8376883802 0.9387956035 -0.0005149773 - CARBON 6.0 2.1930311589 2.0769099561 -0.5020572881 - CARBON 6.0 -3.6428667670 0.9590561401 -0.0855013417 - CARBON 6.0 0.6892618454 -0.2187119710 0.1565520121 - CARBON 6.0 0.0597037440 0.9438373591 -0.3340838814 - OXYGEN 8.0 0.6092441408 -2.4663872577 1.0094171966 - OXYGEN 8.0 -1.9197555875 1.0815172406 1.6464278301 - OXYGEN 8.0 -1.3192223982 -1.5659267418 0.2096809468 - CARBON 6.0 0.0270797479 -1.4940218761 0.5070588270 - CARBON 6.0 -2.2532231101 1.0195708212 0.4690695314 - OXYGEN 8.0 -1.3246067995 1.0238928366 -0.5874032738 - HYDROGEN 1.0 -1.6558137263 -2.4445436316 0.4912127579 - HYDROGEN 1.0 2.5653645091 -1.0841681195 0.7084475657 - HYDROGEN 1.0 0.2818609517 2.9468990217 -1.0411440640 - HYDROGEN 1.0 3.9137861134 0.9317908815 0.1340475781 - HYDROGEN 1.0 2.7647867013 2.9617503285 -0.7622439808 - HYDROGEN 1.0 -3.7589033200 0.0389276622 -0.6667725623 - HYDROGEN 1.0 -4.3649978135 0.9817569113 0.7309188994 - HYDROGEN 1.0 -3.8189347092 1.8009634520 -0.7629253706 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:56:40 2014 + CARBON 6.0 2.0888034850 -0.1898044873 0.3243549811 + CARBON 6.0 0.8057601508 2.0772968626 -0.6625029127 + CARBON 6.0 2.8376883801 0.9387956036 -0.0005149772 + CARBON 6.0 2.1930311589 2.0769099561 -0.5020572885 + CARBON 6.0 -3.6428667671 0.9590561408 -0.0855013412 + CARBON 6.0 0.6892618453 -0.2187119709 0.1565520121 + CARBON 6.0 0.0597037440 0.9438373590 -0.3340838815 + OXYGEN 8.0 0.6092441405 -2.4663872572 1.0094171978 + OXYGEN 8.0 -1.9197555872 1.0815172399 1.6464278304 + OXYGEN 8.0 -1.3192223978 -1.5659267425 0.2096809452 + CARBON 6.0 0.0270797478 -1.4940218761 0.5070588270 + CARBON 6.0 -2.2532231100 1.0195708212 0.4690695317 + OXYGEN 8.0 -1.3246067996 1.0238928367 -0.5874032737 + HYDROGEN 1.0 -1.6558137260 -2.4445436323 0.4912127564 + HYDROGEN 1.0 2.5653645093 -1.0841681190 0.7084475664 + HYDROGEN 1.0 0.2818609518 2.9468990216 -1.0411440647 + HYDROGEN 1.0 3.9137861133 0.9317908816 0.1340475784 + HYDROGEN 1.0 2.7647867014 2.9617503283 -0.7622439814 + HYDROGEN 1.0 -3.7589033206 0.0389276633 -0.6667725623 + HYDROGEN 1.0 -4.3649978135 0.9817569122 0.7309189000 + HYDROGEN 1.0 -3.8189347088 1.8009634530 -0.7629253700 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:20:07 2014 C9H8O4 -E(R-B3LYP)= -648.1465105187, E(NUC)= 778.7046648466, 13 ITERS +E(R-B3LYP)= -648.1465105187, E(NUC)= 778.7046648383, 13 ITERS $VEC - 1 1 3.41125908E-06-1.32545136E-04 3.40221514E-04 2.92242252E-04-7.45571299E-05 - 1 2-6.13918358E-03 8.74020471E-04-1.82707490E-03 7.16078935E-04-1.36834837E-05 - 1 3-1.13959342E-04 8.28880897E-05 4.51008768E-05-1.20205019E-05 1.91219671E-03 - 1 4-1.87866740E-03-6.27168627E-04 8.75665882E-05-4.07696799E-05-3.31817971E-04 - 1 5 1.80331778E-05-4.95898790E-05 2.50155324E-05 3.43242057E-03-1.87662075E-03 + 1 1 3.41125907E-06-1.32545136E-04 3.40221513E-04 2.92242252E-04-7.45571300E-05 + 1 2-6.13918358E-03 8.74020471E-04-1.82707489E-03 7.16078934E-04-1.36834837E-05 + 1 3-1.13959342E-04 8.28880897E-05 4.51008768E-05-1.20205019E-05 1.91219670E-03 + 1 4-1.87866740E-03-6.27168626E-04 8.75665889E-05-4.07696799E-05-3.31817971E-04 + 1 5 1.80331778E-05-4.95898789E-05 2.50155324E-05 3.43242057E-03-1.87662075E-03 1 6-5.05833947E-04-2.58350135E-05 4.79130657E-06 5.18289593E-05-8.62171500E-05 - 1 7 2.49823884E-05-1.17430787E-05-1.96413631E-04-1.04096420E-04 9.90513320E-04 - 1 8-4.22056880E-04 1.24381242E-05 1.09163888E-04-1.17560548E-06-2.81812271E-05 - 1 9 8.76734478E-06-4.32087300E-04-2.82539474E-04 2.95619456E-04-4.94532226E-05 + 1 7 2.49823885E-05-1.17430786E-05-1.96413632E-04-1.04096419E-04 9.90513319E-04 + 1 8-4.22056880E-04 1.24381242E-05 1.09163888E-04-1.17560549E-06-2.81812270E-05 + 1 9 8.76734470E-06-4.32087300E-04-2.82539474E-04 2.95619455E-04-4.94532219E-05 1 10 2.80279472E-05 1.78698863E-04-2.52874920E-04 2.63717453E-04-1.41562224E-04 - 1 11-2.21803932E-03 7.91485414E-03-5.82871147E-03 3.43094296E-03-3.49705446E-05 - 1 12-2.30357595E-04 3.56230287E-05-1.26001702E-05 2.01793099E-05 5.90726909E-03 + 1 11-2.21803931E-03 7.91485414E-03-5.82871147E-03 3.43094297E-03-3.49705446E-05 + 1 12-2.30357595E-04 3.56230287E-05-1.26001702E-05 2.01793101E-05 5.90726909E-03 1 13 1.26130048E-03-5.47695687E-03 1.95352276E-03-7.91302540E-04-7.34486316E-04 - 1 14-2.64616600E-05-1.51398959E-04 5.13030361E-05 3.78225376E-03 1.36135529E-03 + 1 14-2.64616601E-05-1.51398959E-04 5.13030362E-05 3.78225376E-03 1.36135529E-03 1 15 1.80754734E-03-3.94802598E-04 2.26650004E-04 2.29765017E-04 5.01070909E-05 - 1 16-8.35942651E-05-3.08196665E-05-6.66542768E-04-1.90801638E-04 3.81634529E-04 - 1 17 3.21103393E-04 9.95153255E-01 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1.21122581E-02 $END $GRAD E= -648.1465105187 GMAX= 0.0004091 GRMS= 0.0001231 -CARBON 6. -2.9575512042E-04 1.2752725565E-05 3.8381144488E-04 -CARBON 6. -2.4665012145E-04 -1.4694383218E-04 -1.9477361152E-05 -CARBON 6. 5.5985671532E-05 1.4564711652E-04 -2.1296810178E-04 -CARBON 6. 1.6679457201E-04 -6.0700139187E-05 9.0102001273E-05 -CARBON 6. -5.9315907603E-05 1.0281911584E-04 6.3367491626E-05 -CARBON 6. 1.1277674105E-04 -1.3116665577E-04 -9.2877279055E-05 -CARBON 6. 8.0965234587E-05 2.3368295550E-04 -1.4537931059E-04 -OXYGEN 8. -1.0526381075E-05 1.1865423165E-05 -1.2332797832E-04 -OXYGEN 8. -1.5986463613E-05 2.1211328098E-04 3.3195682785E-05 -OXYGEN 8. 1.0343970512E-04 -3.4926931703E-05 -6.2269310849E-05 -CARBON 6. -9.6629025950E-05 2.1528987378E-05 2.0676570873E-04 -CARBON 6. 1.2382064050E-04 -4.0913146856E-04 -1.0182614521E-04 -OXYGEN 8. -6.8058364225E-05 -5.3793775226E-05 8.9775496969E-05 -HYDROGEN 1. -1.8009336671E-05 2.6713189270E-05 3.2920770414E-05 -HYDROGEN 1. 9.4859496620E-05 5.9717862895E-06 -1.0688440165E-04 -HYDROGEN 1. 5.9440469373E-05 5.0500335815E-05 4.3399078170E-05 -HYDROGEN 1. -3.8564555505E-06 -5.9168916723E-05 1.7530425334E-05 -HYDROGEN 1. -2.7549686035E-05 4.2638362001E-06 -4.0451256130E-05 -HYDROGEN 1. 2.4882621428E-05 5.6824773143E-05 -9.0113881340E-05 -HYDROGEN 1. 1.9437451370E-05 -7.5329931854E-06 1.2666876122E-05 -HYDROGEN 1. -6.5732127004E-08 1.8681194360E-05 2.2040055345E-05 +CARBON 6. -2.9575520576E-04 1.2752678488E-05 3.8381145913E-04 +CARBON 6. -2.4665018471E-04 -1.4694385869E-04 -1.9477365790E-05 +CARBON 6. 5.5985696247E-05 1.4564711486E-04 -2.1296810048E-04 +CARBON 6. 1.6679456667E-04 -6.0700119160E-05 9.0101997626E-05 +CARBON 6. -5.9315954370E-05 1.0281910530E-04 6.3367512998E-05 +CARBON 6. 1.1277675715E-04 -1.3116661349E-04 -9.2877281888E-05 +CARBON 6. 8.0965314627E-05 2.3368294628E-04 -1.4537930787E-04 +OXYGEN 8. -1.0526418032E-05 1.1865480015E-05 -1.2332800519E-04 +OXYGEN 8. -1.5986443970E-05 2.1211328655E-04 3.3195750835E-05 +OXYGEN 8. 1.0343974812E-04 -3.4926941128E-05 -6.2269315693E-05 +CARBON 6. -9.6629013734E-05 2.1528942538E-05 2.0676571451E-04 +CARBON 6. 1.2382063744E-04 -4.0913146102E-04 -1.0182620220E-04 +OXYGEN 8. -6.8058399738E-05 -5.3793772212E-05 8.9775492909E-05 +HYDROGEN 1. -1.8009354449E-05 2.6713166991E-05 3.2920779857E-05 +HYDROGEN 1. 9.4859537155E-05 5.9718153301E-06 -1.0688440558E-04 +HYDROGEN 1. 5.9440492765E-05 5.0500344768E-05 4.3399075667E-05 +HYDROGEN 1. -3.8564566945E-06 -5.9168914715E-05 1.7530423972E-05 +HYDROGEN 1. -2.7549674540E-05 4.2638284536E-06 -4.0451251742E-05 +HYDROGEN 1. 2.4882622635E-05 5.6824783118E-05 -9.0113895886E-05 +HYDROGEN 1. 1.9437457262E-05 -7.5329918171E-06 1.2666877829E-05 +HYDROGEN 1. -6.5721720445E-08 1.8681187663E-05 2.2040040856E-05 $END -------------------- DATA FROM NSERCH= 28 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888388670 -0.1902261356 0.3232686858 - CARBON 6.0 0.8062808886 2.0775624985 -0.6623013257 - CARBON 6.0 2.8379918782 0.9383937518 -0.0008795715 - CARBON 6.0 2.1935691316 2.0767997909 -0.5018953631 - CARBON 6.0 -3.6426262867 0.9569204444 -0.0852327525 - CARBON 6.0 0.6892138746 -0.2186446145 0.1558886405 - CARBON 6.0 0.0597715918 0.9443108516 -0.3341061214 - OXYGEN 8.0 0.6080910336 -2.4652367690 1.0115203092 - OXYGEN 8.0 -1.9197145300 1.0808965751 1.6467482969 - OXYGEN 8.0 -1.3193665410 -1.5656783106 0.2082229276 - CARBON 6.0 0.0267640400 -1.4937156269 0.5065051839 - CARBON 6.0 -2.2531522398 1.0198486694 0.4693441920 - OXYGEN 8.0 -1.3244519964 1.0249706111 -0.5870833616 - HYDROGEN 1.0 -1.6563207361 -2.4437884848 0.4908523999 - HYDROGEN 1.0 2.5647074094 -1.0849331451 0.7074615515 - HYDROGEN 1.0 0.2825329362 2.9474340675 -1.0405585507 - HYDROGEN 1.0 3.9140847014 0.9307895014 0.1337000064 - HYDROGEN 1.0 2.7650810835 2.9619289374 -0.7616455460 - HYDROGEN 1.0 -3.7569655235 0.0359155253 -0.6654705823 - HYDROGEN 1.0 -4.3647877161 0.9785824389 0.7312187190 - HYDROGEN 1.0 -3.8205292640 1.7979800776 -0.7631841141 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 16:59:40 2014 + CARBON 6.0 2.0888388671 -0.1902261359 0.3232686855 + CARBON 6.0 0.8062808885 2.0775624985 -0.6623013252 + CARBON 6.0 2.8379918782 0.9383937518 -0.0008795713 + CARBON 6.0 2.1935691315 2.0767997910 -0.5018953624 + CARBON 6.0 -3.6426262866 0.9569204432 -0.0852327527 + CARBON 6.0 0.6892138748 -0.2186446148 0.1558886402 + CARBON 6.0 0.0597715918 0.9443108514 -0.3341061213 + OXYGEN 8.0 0.6080910340 -2.4652367698 1.0115203078 + OXYGEN 8.0 -1.9197145304 1.0808965775 1.6467482967 + OXYGEN 8.0 -1.3193665412 -1.5656783103 0.2082229289 + CARBON 6.0 0.0267640402 -1.4937156273 0.5065051835 + CARBON 6.0 -2.2531522400 1.0198486700 0.4693441918 + OXYGEN 8.0 -1.3244519963 1.0249706106 -0.5870833616 + HYDROGEN 1.0 -1.6563207363 -2.4437884844 0.4908524014 + HYDROGEN 1.0 2.5647074098 -1.0849331453 0.7074615508 + HYDROGEN 1.0 0.2825329361 2.9474340676 -1.0405585499 + HYDROGEN 1.0 3.9140847014 0.9307895015 0.1337000065 + HYDROGEN 1.0 2.7650810833 2.9619289377 -0.7616455448 + HYDROGEN 1.0 -3.7569655225 0.0359155234 -0.6654705814 + HYDROGEN 1.0 -4.3647877162 0.9785824381 0.7312187187 + HYDROGEN 1.0 -3.8205292646 1.7979800754 -0.7631841154 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:22:20 2014 C9H8O4 -E(R-B3LYP)= -648.1465120391, E(NUC)= 778.7209577965, 13 ITERS +E(R-B3LYP)= -648.1465120391, E(NUC)= 778.7209577787, 13 ITERS $VEC - 1 1 3.39783064E-06-1.32535958E-04 3.40327460E-04 2.92040454E-04-7.44873216E-05 - 1 2-6.13655943E-03 8.70783479E-04-1.82858835E-03 7.13655716E-04-1.36889433E-05 + 1 1 3.39783065E-06-1.32535958E-04 3.40327460E-04 2.92040454E-04-7.44873214E-05 + 1 2-6.13655944E-03 8.70783479E-04-1.82858835E-03 7.13655717E-04-1.36889433E-05 1 3-1.14063215E-04 8.28213763E-05 4.51444589E-05-1.20796011E-05 1.91092917E-03 - 1 4-1.87608330E-03-6.26483358E-04 8.89950211E-05-4.07712665E-05-3.31784473E-04 - 1 5 1.79432648E-05-4.95782758E-05 2.50369708E-05 3.43315438E-03-1.87610917E-03 - 1 6-5.06210495E-04-2.57550706E-05 4.78836755E-06 5.17875882E-05-8.61392839E-05 - 1 7 2.50372715E-05-1.16173392E-05-1.97585551E-04-1.03105269E-04 9.90203292E-04 - 1 8-4.21993818E-04 1.25003564E-05 1.09509507E-04-1.48088218E-06-2.80460706E-05 - 1 9 8.73972425E-06-4.36638615E-04-2.84555864E-04 2.95243930E-04-5.10854316E-05 - 1 10 2.79882786E-05 1.78336072E-04-2.52586690E-04 2.63653710E-04-1.41339111E-04 - 1 11-2.21394752E-03 7.90793872E-03-5.82621521E-03 3.42858278E-03-3.49615755E-05 - 1 12-2.30366025E-04 3.56995220E-05-1.26211369E-05 2.04573853E-05 5.90246823E-03 - 1 13 1.25815918E-03-5.47358694E-03 1.94658195E-03-7.91040021E-04-7.34147142E-04 - 1 14-2.66968596E-05-1.51161807E-04 5.21348125E-05 3.77986529E-03 1.36329363E-03 - 1 15 1.80488255E-03-3.99912663E-04 2.27014571E-04 2.30077611E-04 5.00635740E-05 - 1 16-8.37476224E-05-3.08821038E-05-6.67483305E-04-1.90142399E-04 3.82207320E-04 - 1 17 3.21621107E-04 9.95153254E-01 3.01861564E-02 1.41082713E-03-1.24195179E-03 - 1 18 9.22276403E-04-2.28937515E-02-5.72882677E-03 1.19837257E-03-2.10975623E-03 - 1 19 3.76686838E-05-4.42807422E-05-1.36546323E-04 5.01385382E-05-6.08358944E-05 - 1 20 5.32518663E-03-1.31358721E-02 4.94577651E-04-3.06595220E-03-1.72179459E-05 - 1 21-2.78217404E-04-2.92470004E-05 1.59603433E-04 6.91427834E-05 1.49241883E-03 - 1 22 3.42022752E-04-5.72777463E-04-2.83276619E-04-5.38978321E-04 5.27033723E-05 - 1 23-3.45548151E-05-1.27229037E-05-2.78595597E-07-5.39789248E-04 2.67596430E-04 - 1 24 6.66583553E-04-3.82749874E-04 7.31577634E-04 1.59843398E-03-8.85386580E-05 - 1 25-6.55526241E-05-1.26063730E-04-1.91054383E-04 2.79325779E-05 4.82564247E-04 - 1 26-9.30371285E-05-2.43094766E-04 8.53439818E-05 1.71329737E-05 1.31238464E-05 - 1 27 2.29558367E-05 3.71817793E-06-1.02146006E-04 - 2 1 3.38025848E-05 1.07897115E-04 3.05489899E-04-9.70317315E-05 5.98122644E-05 + 1 4-1.87608330E-03-6.26483360E-04 8.89950203E-05-4.07712666E-05-3.31784473E-04 + 1 5 1.79432648E-05-4.95782759E-05 2.50369708E-05 3.43315438E-03-1.87610917E-03 + 1 6-5.06210496E-04-2.57550710E-05 4.78836757E-06 5.17875883E-05-8.61392839E-05 + 1 7 2.50372715E-05-1.16173393E-05-1.97585552E-04-1.03105268E-04 9.90203293E-04 + 1 8-4.21993818E-04 1.25003565E-05 1.09509507E-04-1.48088230E-06-2.80460706E-05 + 1 9 8.73972427E-06-4.36638617E-04-2.84555865E-04 2.95243929E-04-5.10854323E-05 + 1 10 2.79882786E-05 1.78336073E-04-2.52586690E-04 2.63653710E-04-1.41339110E-04 + 1 11-2.21394753E-03 7.90793873E-03-5.82621521E-03 3.42858277E-03-3.49615755E-05 + 1 12-2.30366026E-04 3.56995222E-05-1.26211371E-05 2.04573850E-05 5.90246823E-03 + 1 13 1.25815918E-03-5.47358694E-03 1.94658196E-03-7.91040021E-04-7.34147142E-04 + 1 14-2.66968596E-05-1.51161807E-04 5.21348126E-05 3.77986529E-03 1.36329363E-03 + 1 15 1.80488255E-03-3.99912664E-04 2.27014570E-04 2.30077610E-04 5.00635739E-05 + 1 16-8.37476223E-05-3.08821037E-05-6.67483301E-04-1.90142399E-04 3.82207320E-04 + 1 17 3.21621105E-04 9.95153254E-01 3.01861564E-02 1.41082714E-03-1.24195179E-03 + 1 18 9.22276401E-04-2.28937515E-02-5.72882677E-03 1.19837258E-03-2.10975622E-03 + 1 19 3.76686838E-05-4.42807423E-05-1.36546323E-04 5.01385384E-05-6.08358940E-05 + 1 20 5.32518663E-03-1.31358721E-02 4.94577659E-04-3.06595219E-03-1.72179459E-05 + 1 21-2.78217404E-04-2.92470003E-05 1.59603433E-04 6.91427832E-05 1.49241883E-03 + 1 22 3.42022750E-04-5.72777462E-04-2.83276620E-04-5.38978313E-04 5.27033722E-05 + 1 23-3.45548152E-05-1.27229034E-05-2.78595647E-07-5.39789248E-04 2.67596430E-04 + 1 24 6.66583552E-04-3.82749873E-04 7.31577634E-04 1.59843398E-03-8.85386582E-05 + 1 25-6.55526252E-05-1.26063730E-04-1.91054383E-04 2.79325779E-05 4.82564247E-04 + 1 26-9.30371285E-05-2.43094766E-04 8.53439817E-05 1.71329735E-05 1.31238464E-05 + 1 27 2.29558368E-05 3.71817803E-06-1.02146006E-04 + 2 1 3.38025848E-05 1.07897115E-04 3.05489899E-04-9.70317315E-05 5.98122643E-05 2 2-8.05550231E-03 2.12575107E-03-3.53819342E-03 1.70819658E-03-7.68454242E-05 - 2 3-6.33848221E-04-9.28195566E-05-7.62491468E-05 2.17948263E-05 1.05104458E-02 + 2 3-6.33848220E-04-9.28195564E-05-7.62491467E-05 2.17948263E-05 1.05104458E-02 2 4 4.89049600E-03-6.75180005E-03 2.90461003E-03-4.42342408E-05-3.34765759E-04 - 2 5 5.12516950E-05-4.11288009E-05 2.74866456E-05 5.55683550E-03-3.24418069E-03 - 2 6-1.30841051E-04-4.17317809E-04 2.93133293E-05 8.20637237E-05 3.04107622E-04 - 2 7 2.28726151E-05 2.23144415E-05-7.56111006E-03 2.29194079E-03 2.57584707E-03 - 2 8-6.21950368E-04 3.29681604E-06-8.35798987E-05-1.31875959E-04-1.53698162E-05 - 2 9 3.76161626E-05-1.63113687E-04-4.83952229E-04 2.32082464E-04 9.20952843E-04 - 2 10-1.59073166E-05-1.39469360E-04-2.20170020E-04-3.48971040E-04 1.32205419E-04 + 2 5 5.12516950E-05-4.11288010E-05 2.74866456E-05 5.55683550E-03-3.24418069E-03 + 2 6-1.30841052E-04-4.17317809E-04 2.93133293E-05 8.20637235E-05 3.04107622E-04 + 2 7 2.28726152E-05 2.23144415E-05-7.56111006E-03 2.29194079E-03 2.57584707E-03 + 2 8-6.21950366E-04 3.29681606E-06-8.35798986E-05-1.31875960E-04-1.53698162E-05 + 2 9 3.76161626E-05-1.63113689E-04-4.83952230E-04 2.32082464E-04 9.20952842E-04 + 2 10-1.59073167E-05-1.39469360E-04-2.20170020E-04-3.48971040E-04 1.32205419E-04 2 11 6.21789232E-03 7.57063027E-03 1.16066245E-02-3.48822450E-03 1.55456231E-04 - 2 12 1.28227063E-03 1.35974108E-04 1.36891541E-04-4.85643619E-05-6.46879686E-03 - 2 13-1.87440941E-02 1.09529500E-04-1.90848803E-03-5.11415579E-06 1.18095813E-05 + 2 12 1.28227063E-03 1.35974108E-04 1.36891540E-04-4.85643618E-05-6.46879687E-03 + 2 13-1.87440941E-02 1.09529506E-04-1.90848803E-03-5.11415573E-06 1.18095813E-05 2 14 3.81855766E-05 1.68061229E-05 2.70554849E-06-3.47261543E-04-3.64134172E-04 - 2 15-4.74526654E-04 6.82701247E-05-1.32257462E-04 8.85425178E-05 1.82680272E-04 - 2 16-8.88660274E-06 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14-1.91534865E-02 2.41888610E-02 4.95253768E-02 6.85867038E-03-1.43837711E-02 +47 15 2.04203177E-02 3.78877599E-02-2.98233662E-03 1.10350194E-02-1.35169675E-01 +47 16-7.06325507E-02 9.15486956E-02-1.66766570E-02-9.41449539E-02-5.57033389E-02 +47 17 6.93273994E-02-2.08826873E-03 5.34154208E-03-1.33426798E-02 1.86453648E-02 +47 18 1.46242565E-02 6.81814946E-03-9.67582502E-03 1.10649909E-02 1.31222398E-02 +47 19 1.05683393E-03-9.12996382E-04 3.68581185E-03-9.35636377E-03-1.07934766E-02 +47 20-1.65313374E-02-6.48482100E-03 2.26331333E-03 1.41389218E-03-9.82664337E-03 +47 21 2.79195820E-02 6.48159483E-02 9.92694674E-03-5.77809010E-02 4.19757229E-02 +47 22-1.93514813E-02 7.49541590E-03 3.58350216E-02 1.60114066E-02-4.17261983E-02 +47 23 3.11970720E-02 1.38348126E-01 2.21286799E-01-2.20108045E-02 1.98138363E-02 +47 24 1.09065051E-01 1.81226908E-01-4.74068341E-03-3.30910006E-03 3.61080651E-03 +47 25 1.34211132E-03 2.21725034E-04-5.37758181E-03 7.65716004E-04 2.82017342E-04 +47 26-5.17016576E-03-6.71542606E-03 1.64145456E-02 7.82111038E-03-2.68747791E-03 +47 27 1.86230073E-03 7.47530338E-03 1.21521249E-02 $END $GRAD E= -648.1465120391 GMAX= 0.0002903 GRMS= 0.0001005 -CARBON 6. -2.0335430713E-04 2.6320347440E-05 2.9032542735E-04 -CARBON 6. -2.0220291631E-04 -1.4262730085E-04 -4.2748158902E-05 -CARBON 6. 1.4198557909E-05 2.2190346149E-04 -1.9767248842E-04 -CARBON 6. 2.2921569564E-04 -1.2817951766E-04 1.1233977209E-04 -CARBON 6. 4.6110178157E-06 9.3121057190E-05 1.0331301319E-05 -CARBON 6. 1.0676207727E-04 -1.5906364992E-04 6.4516475846E-07 -CARBON 6. -3.1410406051E-05 2.4688260919E-04 -1.3228232944E-04 -OXYGEN 8. -1.2236493765E-05 2.2112917714E-05 -4.2956212387E-06 -OXYGEN 8. -1.5183026289E-05 1.3591686272E-04 2.4947297940E-05 -OXYGEN 8. 6.7220110910E-05 -1.2751317157E-05 -6.4469354097E-06 -CARBON 6. -4.1824776309E-05 -3.1282989189E-05 -4.5761840202E-05 -CARBON 6. 8.1157701869E-05 -2.1211264257E-04 -9.5506334571E-05 -OXYGEN 8. -8.3939468873E-06 -8.8885816365E-05 1.1008865928E-04 -HYDROGEN 1. -6.3148746557E-06 3.9578207236E-05 3.3485080318E-05 -HYDROGEN 1. 4.2864422787E-05 -1.5854537975E-05 -7.3859998779E-05 -HYDROGEN 1. 4.5783075653E-05 4.5299537524E-05 3.9112988976E-05 -HYDROGEN 1. -3.7750449527E-06 -9.0249872534E-05 2.2414339084E-05 -HYDROGEN 1. -7.1005415934E-05 3.2940882266E-05 -4.3333917152E-05 -HYDROGEN 1. 1.3365371854E-05 3.3663712762E-05 -5.4631783146E-05 -HYDROGEN 1. 1.0231983274E-05 -4.3540939635E-05 1.1397848936E-05 -HYDROGEN 1. -1.9708795950E-05 2.6808982165E-05 4.1451537629E-05 +CARBON 6. -2.0335434901E-04 2.6320312014E-05 2.9032542246E-04 +CARBON 6. -2.0220294370E-04 -1.4262730704E-04 -4.2748169666E-05 +CARBON 6. 1.4198571286E-05 2.2190345500E-04 -1.9767247140E-04 +CARBON 6. 2.2921567624E-04 -1.2817950574E-04 1.1233976234E-04 +CARBON 6. 4.6110061833E-06 9.3121046772E-05 1.0331317295E-05 +CARBON 6. 1.0676207855E-04 -1.5906360680E-04 6.4515667627E-07 +CARBON 6. -3.1410353694E-05 2.4688258720E-04 -1.3228231323E-04 +OXYGEN 8. -1.2236477353E-05 2.2112914267E-05 -4.2955928189E-06 +OXYGEN 8. -1.5183047424E-05 1.3591685385E-04 2.4947231705E-05 +OXYGEN 8. 6.7220069586E-05 -1.2751334032E-05 -6.4469286295E-06 +CARBON 6. -4.1824781658E-05 -3.1283028677E-05 -4.5761883588E-05 +CARBON 6. 8.1157725401E-05 -2.1211259472E-04 -9.5506273400E-05 +OXYGEN 8. -8.3939588872E-06 -8.8885818523E-05 1.1008866373E-04 +HYDROGEN 1. -6.3148501433E-06 3.9578257952E-05 3.3485075062E-05 +HYDROGEN 1. 4.2864442955E-05 -1.5854523853E-05 -7.3859993917E-05 +HYDROGEN 1. 4.5783086323E-05 4.5299541841E-05 3.9112987917E-05 +HYDROGEN 1. -3.7750452770E-06 -9.0249870202E-05 2.2414331384E-05 +HYDROGEN 1. -7.1005409330E-05 3.2940880260E-05 -4.3333908760E-05 +HYDROGEN 1. 1.3365374068E-05 3.3663715914E-05 -5.4631787828E-05 +HYDROGEN 1. 1.0231986182E-05 -4.3540944951E-05 1.1397850160E-05 +HYDROGEN 1. -1.9708789077E-05 2.6808978557E-05 4.1451528924E-05 $END -------------------- DATA FROM NSERCH= 29 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890198074 -0.1907152396 0.3222079944 - CARBON 6.0 0.8067207712 2.0778825924 -0.6619161911 - CARBON 6.0 2.8382280320 0.9379334211 -0.0011596549 - CARBON 6.0 2.1938876626 2.0767830955 -0.5015861272 - CARBON 6.0 -3.6424459372 0.9547324478 -0.0851524615 - CARBON 6.0 0.6891895895 -0.2186075543 0.1553149830 - CARBON 6.0 0.0598801332 0.9445969082 -0.3339745365 - OXYGEN 8.0 0.6073111153 -2.4645417560 1.0127159886 - OXYGEN 8.0 -1.9197757562 1.0812230914 1.6469772334 - OXYGEN 8.0 -1.3195913349 -1.5655212628 0.2074130303 - CARBON 6.0 0.0265280814 -1.4934945353 0.5061264790 - CARBON 6.0 -2.2531968259 1.0202687663 0.4695839344 - OXYGEN 8.0 -1.3243054862 1.0258045811 -0.5868741051 - HYDROGEN 1.0 -1.6566923850 -2.4433652371 0.4908201626 - HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186760 - HYDROGEN 1.0 0.2827642141 2.9478146969 -1.0397597844 - HYDROGEN 1.0 3.9143544413 0.9303843410 0.1331693262 - HYDROGEN 1.0 2.7656621555 2.9619425157 -0.7606627574 - HYDROGEN 1.0 -3.7550546370 0.0326546050 -0.6640344673 - HYDROGEN 1.0 -4.3648348560 0.9759497819 0.7311284015 - HYDROGEN 1.0 -3.8218066649 1.7946355028 -0.7641238560 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:02:39 2014 + CARBON 6.0 2.0890198075 -0.1907152396 0.3222079943 + CARBON 6.0 0.8067207713 2.0778825925 -0.6619161912 + CARBON 6.0 2.8382280321 0.9379334209 -0.0011596551 + CARBON 6.0 2.1938876626 2.0767830955 -0.5015861274 + CARBON 6.0 -3.6424459373 0.9547324484 -0.0851524616 + CARBON 6.0 0.6891895894 -0.2186075542 0.1553149830 + CARBON 6.0 0.0598801332 0.9445969083 -0.3339745365 + OXYGEN 8.0 0.6073111152 -2.4645417556 1.0127159894 + OXYGEN 8.0 -1.9197757564 1.0812230903 1.6469772335 + OXYGEN 8.0 -1.3195913347 -1.5655212630 0.2074130298 + CARBON 6.0 0.0265280814 -1.4934945352 0.5061264792 + CARBON 6.0 -2.2531968260 1.0202687662 0.4695839345 + OXYGEN 8.0 -1.3243054862 1.0258045815 -0.5868741049 + HYDROGEN 1.0 -1.6566923849 -2.4433652372 0.4908201623 + HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186759 + HYDROGEN 1.0 0.2827642142 2.9478146969 -1.0397597845 + HYDROGEN 1.0 3.9143544414 0.9303843409 0.1331693258 + HYDROGEN 1.0 2.7656621557 2.9619425156 -0.7606627577 + HYDROGEN 1.0 -3.7550546373 0.0326546059 -0.6640344678 + HYDROGEN 1.0 -4.3648348561 0.9759497823 0.7311284014 + HYDROGEN 1.0 -3.8218066647 1.7946355038 -0.7641238557 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:24:33 2014 C9H8O4 -E(R-B3LYP)= -648.1465130240, E(NUC)= 778.7194099983, 13 ITERS +E(R-B3LYP)= -648.1465130240, E(NUC)= 778.7194099900, 13 ITERS $VEC - 1 1 3.42614483E-06-1.32263662E-04 3.40444335E-04 2.91826288E-04-7.45192434E-05 - 1 2-6.13673796E-03 8.69145934E-04-1.83078606E-03 7.11983250E-04-1.36834384E-05 + 1 1 3.42614483E-06-1.32263662E-04 3.40444335E-04 2.91826288E-04-7.45192436E-05 + 1 2-6.13673795E-03 8.69145933E-04-1.83078606E-03 7.11983250E-04-1.36834384E-05 1 3-1.14055704E-04 8.27962169E-05 4.51445095E-05-1.21181124E-05 1.90946736E-03 - 1 4-1.87323811E-03-6.25670805E-04 9.00294952E-05-4.07694328E-05-3.31752168E-04 + 1 4-1.87323811E-03-6.25670804E-04 9.00294959E-05-4.07694328E-05-3.31752168E-04 1 5 1.79222793E-05-4.95760324E-05 2.50966961E-05 3.43404563E-03-1.87661481E-03 - 1 6-5.07499607E-04-2.57396212E-05 4.79515431E-06 5.17933511E-05-8.61004996E-05 - 1 7 2.51308695E-05-1.15331483E-05-1.98499829E-04-1.01571083E-04 9.89634836E-04 - 1 8-4.21446570E-04 1.25557795E-05 1.09810577E-04-1.79155034E-06-2.78770837E-05 - 1 9 8.70116634E-06-4.41301704E-04-2.86577127E-04 2.94374186E-04-5.25938751E-05 - 1 10 2.79547558E-05 1.77985601E-04-2.52508680E-04 2.63586174E-04-1.41143780E-04 - 1 11-2.21092909E-03 7.90395965E-03-5.82608072E-03 3.42590187E-03-3.49635317E-05 - 1 12-2.30498690E-04 3.58295549E-05-1.27329439E-05 2.07330931E-05 5.90270179E-03 - 1 13 1.25542529E-03-5.47108357E-03 1.94040957E-03-7.90918357E-04-7.33792659E-04 + 1 6-5.07499608E-04-2.57396207E-05 4.79515431E-06 5.17933511E-05-8.61004996E-05 + 1 7 2.51308695E-05-1.15331483E-05-1.98499829E-04-1.01571082E-04 9.89634836E-04 + 1 8-4.21446570E-04 1.25557795E-05 1.09810577E-04-1.79155027E-06-2.78770837E-05 + 1 9 8.70116634E-06-4.41301703E-04-2.86577126E-04 2.94374186E-04-5.25938749E-05 + 1 10 2.79547557E-05 1.77985601E-04-2.52508679E-04 2.63586174E-04-1.41143780E-04 + 1 11-2.21092909E-03 7.90395964E-03-5.82608072E-03 3.42590187E-03-3.49635317E-05 + 1 12-2.30498690E-04 3.58295548E-05-1.27329438E-05 2.07330933E-05 5.90270179E-03 + 1 13 1.25542529E-03-5.47108357E-03 1.94040957E-03-7.90918358E-04-7.33792659E-04 1 14-2.68300193E-05-1.51028649E-04 5.26374482E-05 3.77724987E-03 1.36466973E-03 - 1 15 1.80302780E-03-4.03053492E-04 2.27094656E-04 2.29933721E-04 4.99784307E-05 - 1 16-8.38909458E-05-3.08927934E-05-6.66522248E-04-1.89303941E-04 3.82590565E-04 - 1 17 3.21320774E-04 9.95153265E-01 3.01855606E-02 1.41027612E-03-1.24129570E-03 - 1 18 9.24029796E-04-2.28906266E-02-5.72722386E-03 1.19793245E-03-2.11338485E-03 - 1 19 3.76078965E-05-4.41110960E-05-1.36485824E-04 5.00573162E-05-6.10894153E-05 - 1 20 5.32329019E-03-1.31322943E-02 4.92455443E-04-3.06793565E-03-1.72933080E-05 - 1 21-2.79038562E-04-2.89416230E-05 1.59643507E-04 6.93634560E-05 1.49521541E-03 - 1 22 3.38014980E-04-5.73435683E-04-2.84497678E-04-5.27306666E-04 5.31955906E-05 - 1 23-3.45026675E-05-1.28105218E-05-3.90917186E-07-5.40503549E-04 2.67301284E-04 - 1 24 6.66760294E-04-3.81362818E-04 7.31818971E-04 1.59870036E-03-8.86335287E-05 - 1 25-6.53000292E-05-1.25886348E-04-1.90396418E-04 2.79686408E-05 4.82678273E-04 - 1 26-9.29732461E-05-2.43012109E-04 8.53037345E-05 1.67436910E-05 1.33110384E-05 - 1 27 2.33568174E-05 3.80680067E-06-1.01965554E-04 + 1 15 1.80302780E-03-4.03053492E-04 2.27094656E-04 2.29933722E-04 4.99784308E-05 + 1 16-8.38909459E-05-3.08927935E-05-6.66522249E-04-1.89303941E-04 3.82590565E-04 + 1 17 3.21320775E-04 9.95153265E-01 3.01855606E-02 1.41027612E-03-1.24129570E-03 + 1 18 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5.65788072E-04-2.24100537E-02-7.35817079E-02-7.51015432E-02 2.98287016E-02 +45 13 4.22658665E-03-3.27882528E-02-3.25300867E-02-3.15985284E-04 3.76236971E-03 +45 14 2.65146590E-01 1.33945586E-01-3.86767830E-02-1.46076296E-02 1.79147653E-01 +45 15 8.15135257E-02-2.68626015E-02 9.17541736E-05-4.58561114E-03 4.61967590E-01 +45 16-4.58820047E-02-1.05620176E-01 2.20691287E-02 2.99936818E-01-3.60660102E-02 +45 17-7.67974354E-02-5.26353021E-03 5.07678815E-03 1.16723159E-01-5.85618035E-02 +45 18 3.34394118E-02 9.48668347E-02 1.09016366E-01-5.56588089E-02 3.42899673E-02 +45 19 6.54631747E-03-2.18788693E-02-1.16213146E-02-3.35897169E-02 7.25388226E-04 +45 20 6.57058118E-03 1.01744889E-01 3.86647943E-02 8.90725980E-03-1.66897810E-02 +45 21 4.15924225E-02-3.35927293E-02-7.48649007E-03-4.79758155E-02 5.33264743E-02 +45 22 1.44551592E-01 2.41273611E-03-9.51790000E-02 1.43913774E-02-1.69134295E-02 +45 23 7.20313564E-02 6.82047156E-02-1.55968391E-01-1.74008556E-01 8.77636908E-02 +45 24 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7.29611682E-02 1.68600147E-02-1.52016631E-02 1.58082857E-02 -47 8 5.25874541E-02 5.45202743E-03-6.86422620E-03-3.72609746E-02-1.06075361E-02 -47 9-3.29312764E-02-4.54156282E-02-3.98055397E-02-1.22751516E-02-2.22580448E-02 -47 10-2.60805238E-03 7.76960377E-03 8.06186620E-03-3.12191983E-02-1.23344325E-01 -47 11 7.68166191E-03 1.03345842E-02-4.11051307E-02-9.59942861E-02-3.01585736E-03 -47 12 1.26992621E-02 1.06121115E-02-1.09664003E-01-2.73109192E-01 5.87969542E-06 -47 13 4.72802504E-02-5.97748559E-02-1.68529846E-01-2.15371186E-04 9.41136133E-05 -47 14-1.92095651E-02 2.43084975E-02 4.95163682E-02 6.91077351E-03-1.44313378E-02 +47 7 2.26992819E-02 7.29611681E-02 1.68600147E-02-1.52016631E-02 1.58082857E-02 +47 8 5.25874541E-02 5.45202743E-03-6.86422619E-03-3.72609746E-02-1.06075361E-02 +47 9-3.29312764E-02-4.54156282E-02-3.98055396E-02-1.22751516E-02-2.22580448E-02 +47 10-2.60805238E-03 7.76960378E-03 8.06186619E-03-3.12191984E-02-1.23344325E-01 +47 11 7.68166191E-03 1.03345842E-02-4.11051308E-02-9.59942861E-02-3.01585736E-03 +47 12 1.26992621E-02 1.06121115E-02-1.09664003E-01-2.73109192E-01 5.87972088E-06 +47 13 4.72802504E-02-5.97748559E-02-1.68529846E-01-2.15371186E-04 9.41136109E-05 +47 14-1.92095651E-02 2.43084975E-02 4.95163682E-02 6.91077353E-03-1.44313378E-02 47 15 2.05206493E-02 3.78709864E-02-2.97794496E-03 1.10172147E-02-1.35060817E-01 -47 16-7.07739817E-02 9.15477741E-02-1.66642749E-02-9.40790226E-02-5.57977692E-02 -47 17 6.93192640E-02-2.07745681E-03 5.31708631E-03-1.33706768E-02 1.86488569E-02 -47 18 1.46348773E-02 6.74941703E-03-9.70070933E-03 1.10573193E-02 1.31338569E-02 -47 19 1.04844583E-03-8.98012240E-04 3.69398144E-03-9.36276070E-03-1.07955294E-02 -47 20-1.65276562E-02-6.51856657E-03 2.33118266E-03 1.37881836E-03-9.83310228E-03 -47 21 2.79212718E-02 6.47877221E-02 9.96370648E-03-5.77937823E-02 4.20507975E-02 -47 22-1.93000774E-02 7.45542716E-03 3.57547143E-02 1.60175064E-02-4.17351425E-02 -47 23 3.12616637E-02 1.38302615E-01 2.21358301E-01-2.20879070E-02 1.98706780E-02 -47 24 1.09029244E-01 1.81272637E-01-4.72332903E-03-3.27744549E-03 3.62490879E-03 -47 25 1.38522450E-03 2.10160474E-04-5.41858298E-03 7.50577110E-04 2.21494704E-04 -47 26-5.14724054E-03-6.65748777E-03 1.63984073E-02 7.83682628E-03-2.71938040E-03 -47 27 1.77954070E-03 7.51163769E-03 1.21873809E-02 +47 16-7.07739818E-02 9.15477740E-02-1.66642749E-02-9.40790226E-02-5.57977693E-02 +47 17 6.93192640E-02-2.07745680E-03 5.31708629E-03-1.33706768E-02 1.86488569E-02 +47 18 1.46348773E-02 6.74941700E-03-9.70070934E-03 1.10573193E-02 1.31338570E-02 +47 19 1.04844583E-03-8.98012239E-04 3.69398145E-03-9.36276071E-03-1.07955294E-02 +47 20-1.65276562E-02-6.51856658E-03 2.33118267E-03 1.37881836E-03-9.83310228E-03 +47 21 2.79212718E-02 6.47877220E-02 9.96370653E-03-5.77937823E-02 4.20507975E-02 +47 22-1.93000774E-02 7.45542717E-03 3.57547143E-02 1.60175063E-02-4.17351425E-02 +47 23 3.12616637E-02 1.38302615E-01 2.21358301E-01-2.20879070E-02 1.98706781E-02 +47 24 1.09029244E-01 1.81272637E-01-4.72332902E-03-3.27744548E-03 3.62490879E-03 +47 25 1.38522449E-03 2.10160472E-04-5.41858298E-03 7.50577112E-04 2.21494707E-04 +47 26-5.14724055E-03-6.65748777E-03 1.63984073E-02 7.83682627E-03-2.71938040E-03 +47 27 1.77954068E-03 7.51163767E-03 1.21873809E-02 $END $GRAD E= -648.1465130240 GMAX= 0.0001874 GRMS= 0.0000653 -CARBON 6. -4.5091030034E-05 6.2374319823E-05 1.8737952440E-04 -CARBON 6. -6.0390307733E-05 -7.5353972981E-05 -6.7709969169E-05 -CARBON 6. -1.5645957981E-05 1.3763760672E-04 -1.1829748298E-04 -CARBON 6. 1.4757293502E-04 -1.0154815340E-04 7.8935709393E-05 -CARBON 6. 4.2172902899E-05 6.8787546296E-05 -2.2700426890E-05 -CARBON 6. 4.8765915720E-05 -1.0116161383E-04 2.5184413184E-05 -CARBON 6. -8.3195964835E-05 1.3080696856E-04 -6.1815026515E-05 -OXYGEN 8. -1.9760818125E-05 1.8454732745E-05 6.7263914674E-05 -OXYGEN 8. -2.9948987517E-06 7.8293979424E-05 2.0271960376E-05 -OXYGEN 8. 2.3993430000E-05 1.2461264799E-05 8.2148340094E-06 -CARBON 6. 2.1613867571E-05 -4.6800834008E-05 -1.7860545774E-04 -CARBON 6. 9.0572099507E-06 -4.7370990169E-05 -4.4644702820E-05 -OXYGEN 8. 3.4486356112E-05 -9.5782163088E-05 6.4080300445E-05 -HYDROGEN 1. -1.3897501974E-05 1.3348968128E-05 4.4342083987E-05 -HYDROGEN 1. -1.1416713324E-05 -3.1580464651E-05 -4.3510532797E-05 -HYDROGEN 1. 1.0935048212E-05 2.6044826606E-05 3.7082084870E-05 -HYDROGEN 1. -7.5462453701E-07 -6.4802662164E-05 7.5156868166E-06 -HYDROGEN 1. -6.1370438280E-05 3.1904927518E-05 -2.9533605738E-05 -HYDROGEN 1. 5.4009115629E-06 1.8161185813E-05 -3.1298419302E-05 -HYDROGEN 1. 1.1346731642E-09 -6.8403628104E-05 5.2474645289E-06 -HYDROGEN 1. -2.9481439315E-05 3.4528165002E-05 5.2597649804E-05 +CARBON 6. -4.5091012742E-05 6.2374324738E-05 1.8737952357E-04 +CARBON 6. -6.0390282993E-05 -7.5353954644E-05 -6.7709973770E-05 +CARBON 6. -1.5645956761E-05 1.3763757551E-04 -1.1829746957E-04 +CARBON 6. 1.4757291152E-04 -1.0154813793E-04 7.8935700330E-05 +CARBON 6. 4.2172898524E-05 6.8787544545E-05 -2.2700428058E-05 +CARBON 6. 4.8765903974E-05 -1.0116159550E-04 2.5184402964E-05 +CARBON 6. -8.3195965321E-05 1.3080693935E-04 -6.1815016983E-05 +OXYGEN 8. -1.9760820012E-05 1.8454725327E-05 6.7263917607E-05 +OXYGEN 8. -2.9949142982E-06 7.8293977829E-05 2.0271925488E-05 +OXYGEN 8. 2.3993431373E-05 1.2461266813E-05 8.2148266206E-06 +CARBON 6. 2.1613881440E-05 -4.6800840537E-05 -1.7860545593E-04 +CARBON 6. 9.0572048290E-06 -4.7370981308E-05 -4.4644668054E-05 +OXYGEN 8. 3.4486343476E-05 -9.5782152493E-05 6.4080296650E-05 +HYDROGEN 1. -1.3897506417E-05 1.3348954282E-05 4.4342092326E-05 +HYDROGEN 1. -1.1416714844E-05 -3.1580464992E-05 -4.3510532417E-05 +HYDROGEN 1. 1.0935042873E-05 2.6044822192E-05 3.7082086398E-05 +HYDROGEN 1. -7.5462379835E-07 -6.4802651167E-05 7.5156818053E-06 +HYDROGEN 1. -6.1370427155E-05 3.1904922337E-05 -2.9533602154E-05 +HYDROGEN 1. 5.4009124281E-06 1.8161186968E-05 -3.1298419442E-05 +HYDROGEN 1. 1.1334140639E-09 -6.8403628536E-05 5.2474640450E-06 +HYDROGEN 1. -2.9481438396E-05 3.4528165011E-05 5.2597649480E-05 $END -------------------- DATA FROM NSERCH= 30 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0891603180 -0.1911188269 0.3214233057 - CARBON 6.0 0.8070317513 2.0781898227 -0.6615944048 - CARBON 6.0 2.8383678427 0.9375132135 -0.0014484486 - CARBON 6.0 2.1940733192 2.0767804751 -0.5014238391 - CARBON 6.0 -3.6423396512 0.9532207258 -0.0851444871 - CARBON 6.0 0.6891445435 -0.2185236953 0.1550010032 - CARBON 6.0 0.0600091559 0.9448163590 -0.3337909436 - OXYGEN 8.0 0.6068177402 -2.4640474187 1.0134966418 - OXYGEN 8.0 -1.9198211149 1.0813937445 1.6471168321 - OXYGEN 8.0 -1.3197503962 -1.5654379762 0.2067977776 - CARBON 6.0 0.0262991776 -1.4932396946 0.5061291467 - CARBON 6.0 -2.2532412069 1.0204357337 0.4697548894 - OXYGEN 8.0 -1.3241989175 1.0264485664 -0.5867434613 - HYDROGEN 1.0 -1.6568756449 -2.4431671261 0.4905166736 - HYDROGEN 1.0 2.5639767931 -1.0863718080 0.7056392073 - HYDROGEN 1.0 0.2828486023 2.9481074144 -1.0391542751 - HYDROGEN 1.0 3.9145416086 0.9302577589 0.1325214484 - HYDROGEN 1.0 2.7663875860 2.9617504182 -0.7599550927 - HYDROGEN 1.0 -3.7538536322 0.0303650793 -0.6630027850 - HYDROGEN 1.0 -4.3649559385 0.9745260431 0.7309362743 - HYDROGEN 1.0 -3.8223606701 1.7922146874 -0.7650514865 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:05:38 2014 + CARBON 6.0 2.0891603179 -0.1911188268 0.3214233057 + CARBON 6.0 0.8070317517 2.0781898229 -0.6615944054 + CARBON 6.0 2.8383678428 0.9375132133 -0.0014484492 + CARBON 6.0 2.1940733197 2.0767804749 -0.5014238400 + CARBON 6.0 -3.6423396511 0.9532207264 -0.0851444868 + CARBON 6.0 0.6891445434 -0.2185236947 0.1550010033 + CARBON 6.0 0.0600091560 0.9448163595 -0.3337909437 + OXYGEN 8.0 0.6068177389 -2.4640474171 1.0134966445 + OXYGEN 8.0 -1.9198211143 1.0813937404 1.6471168323 + OXYGEN 8.0 -1.3197503961 -1.5654379760 0.2067977755 + CARBON 6.0 0.0262991771 -1.4932396937 0.5061291473 + CARBON 6.0 -2.2532412066 1.0204357325 0.4697548896 + OXYGEN 8.0 -1.3241989174 1.0264485676 -0.5867434612 + HYDROGEN 1.0 -1.6568756453 -2.4431671256 0.4905166720 + HYDROGEN 1.0 2.5639767926 -1.0863718079 0.7056392076 + HYDROGEN 1.0 0.2828486027 2.9481074146 -1.0391542758 + HYDROGEN 1.0 3.9145416087 0.9302577585 0.1325214476 + HYDROGEN 1.0 2.7663875867 2.9617504177 -0.7599550940 + HYDROGEN 1.0 -3.7538536327 0.0303650810 -0.6630027862 + HYDROGEN 1.0 -4.3649559383 0.9745260427 0.7309362748 + HYDROGEN 1.0 -3.8223606695 1.7922146893 -0.7650514847 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:26:46 2014 C9H8O4 -E(R-B3LYP)= -648.1465135775, E(NUC)= 778.7177527435, 13 ITERS +E(R-B3LYP)= -648.1465135775, E(NUC)= 778.7177527908, 13 ITERS $VEC - 1 1 3.45558202E-06-1.31977507E-04 3.40445087E-04 2.91532187E-04-7.47434838E-05 - 1 2-6.13661063E-03 8.68566249E-04-1.83255762E-03 7.10913540E-04-1.36707850E-05 - 1 3-1.13966933E-04 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7.29637501E-02 1.69658568E-02-1.52426725E-02 1.57371528E-02 +47 8 5.26242208E-02 5.44563421E-03-6.85041945E-03-3.72109085E-02-1.06434188E-02 +47 9-3.29266169E-02-4.53723500E-02-3.97898510E-02-1.23136814E-02-2.21928363E-02 +47 10-2.61261411E-03 7.78391289E-03 7.98779776E-03-3.12711567E-02-1.23518928E-01 +47 11 7.62043600E-03 1.02875929E-02-4.11928843E-02-9.60953981E-02-3.01107484E-03 +47 12 1.26877281E-02 1.05672565E-02-1.09582667E-01-2.73133287E-01 7.91420309E-05 +47 13 4.72866856E-02-5.97261895E-02-1.68537095E-01-2.14819230E-04 9.06477844E-05 +47 14-1.92701050E-02 2.43692955E-02 4.95554200E-02 6.92816793E-03-1.44790597E-02 +47 15 2.05703918E-02 3.78964388E-02-2.97528038E-03 1.10056863E-02-1.34934940E-01 +47 16-7.09079020E-02 9.15415596E-02-1.66538208E-02-9.39997938E-02-5.58890875E-02 +47 17 6.93094942E-02-2.06688932E-03 5.29113594E-03-1.34109814E-02 1.86437558E-02 +47 18 1.46467381E-02 6.69378849E-03-9.72737202E-03 1.10535212E-02 1.31442479E-02 +47 19 1.04116748E-03-8.81501913E-04 3.70756966E-03-9.35500057E-03-1.08091122E-02 +47 20-1.65246211E-02-6.52718767E-03 2.35731399E-03 1.36521719E-03-9.83586568E-03 +47 21 2.79177977E-02 6.47652366E-02 9.99126187E-03-5.78001634E-02 4.21024391E-02 +47 22-1.92493201E-02 7.42967148E-03 3.56918352E-02 1.60212350E-02-4.17383481E-02 +47 23 3.12757790E-02 1.38307192E-01 2.21394540E-01-2.21604902E-02 1.98837938E-02 +47 24 1.09025614E-01 1.81288120E-01-4.70355697E-03-3.24214475E-03 3.63839034E-03 +47 25 1.42192007E-03 2.04709670E-04-5.43935649E-03 7.33818045E-04 1.68424882E-04 +47 26-5.12546814E-03-6.60773370E-03 1.63815718E-02 7.84833551E-03-2.73487993E-03 +47 27 1.71892680E-03 7.53420059E-03 1.22069019E-02 $END $GRAD E= -648.1465135775 GMAX= 0.0001718 GRMS= 0.0000425 -CARBON 6. 5.4923684970E-05 7.3062123195E-05 1.0449407787E-04 -CARBON 6. 5.5634318456E-05 -9.9019325588E-06 -7.8313247621E-05 -CARBON 6. -2.0761797551E-05 2.3965878446E-06 -2.9264173599E-05 -CARBON 6. 2.0085842343E-05 -2.8723665709E-05 2.3760768029E-05 -CARBON 6. 3.9904965841E-05 4.1286728416E-05 -2.8787615865E-05 -CARBON 6. -1.0099752607E-05 -2.0206299927E-05 -2.7352061070E-07 -CARBON 6. -6.2601397269E-05 1.4140896753E-06 1.5622835349E-05 -OXYGEN 8. -8.5281556061E-06 6.3433571942E-06 8.3278769114E-05 -OXYGEN 8. 4.8625834538E-06 5.1210559469E-05 -6.6999082808E-06 -OXYGEN 8. -2.1639504009E-05 2.6331647877E-06 -3.1328905565E-06 -CARBON 6. 4.3019955799E-05 -3.9840280779E-05 -1.7175104335E-04 -CARBON 6. -3.3511355901E-05 3.6039048871E-05 2.2341350716E-05 -OXYGEN 8. 3.8552393866E-05 -8.2905807106E-05 6.8196942503E-06 -HYDROGEN 1. -6.1025469000E-06 1.8015243032E-05 4.2870312467E-05 -HYDROGEN 1. -3.1642870453E-05 -3.0898695575E-05 -2.3012260601E-05 -HYDROGEN 1. -1.5907900569E-05 8.5678303825E-06 3.5443769957E-05 -HYDROGEN 1. 2.0757855983E-06 -1.7673934738E-05 -1.2109977725E-05 -HYDROGEN 1. -2.1502424111E-05 1.1889355188E-05 -9.6866504025E-06 -HYDROGEN 1. 6.2977975061E-06 1.4737054041E-05 -2.5675053895E-05 -HYDROGEN 1. -4.9279546885E-06 -7.5052099946E-05 5.1270041535E-07 -HYDROGEN 1. -2.8131665143E-05 3.7607584173E-05 5.3562062540E-05 +CARBON 6. 5.4923726774E-05 7.3062147298E-05 1.0449407602E-04 +CARBON 6. 5.5634364769E-05 -9.9019160420E-06 -7.8313243580E-05 +CARBON 6. -2.0761806040E-05 2.3965523899E-06 -2.9264162355E-05 +CARBON 6. 2.0085805192E-05 -2.8723654809E-05 2.3760757183E-05 +CARBON 6. 3.9904968160E-05 4.1286731980E-05 -2.8787616606E-05 +CARBON 6. -1.0099764455E-05 -2.0206292398E-05 -2.7352982222E-07 +CARBON 6. -6.2601421089E-05 1.4140713501E-06 1.5622856121E-05 +OXYGEN 8. -8.5281393557E-06 6.3433482483E-06 8.3278774137E-05 +OXYGEN 8. 4.8625886316E-06 5.1210551401E-05 -6.6999549322E-06 +OXYGEN 8. -2.1639522603E-05 2.6331717160E-06 -3.1328970613E-06 +CARBON 6. 4.3019953472E-05 -3.9840255503E-05 -1.7175103146E-04 +CARBON 6. -3.3511356392E-05 3.6039037085E-05 2.2341386065E-05 +OXYGEN 8. 3.8552417425E-05 -8.2905808383E-05 6.8196898786E-06 +HYDROGEN 1. -6.1025449674E-06 1.8015252800E-05 4.2870312087E-05 +HYDROGEN 1. -3.1642884379E-05 -3.0898704956E-05 -2.3012261403E-05 +HYDROGEN 1. -1.5907913572E-05 8.5678259202E-06 3.5443772545E-05 +HYDROGEN 1. 2.0757859087E-06 -1.7673926096E-05 -1.2109980805E-05 +HYDROGEN 1. -2.1502419452E-05 1.1889351510E-05 -9.6866500050E-06 +HYDROGEN 1. 6.2977982365E-06 1.4737052977E-05 -2.5675055028E-05 +HYDROGEN 1. -4.9279591674E-06 -7.5052101285E-05 5.1269820442E-07 +HYDROGEN 1. -2.8131667274E-05 3.7607584909E-05 5.3562064676E-05 $END -------------------- DATA FROM NSERCH= 31 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0892275663 -0.1913965104 0.3208833609 - CARBON 6.0 0.8072435674 2.0784338561 -0.6614085768 - CARBON 6.0 2.8384519066 0.9372156621 -0.0017129132 - CARBON 6.0 2.1942159733 2.0767759368 -0.5014131590 - CARBON 6.0 -3.6422486756 0.9521885312 -0.0851051205 - CARBON 6.0 0.6890907496 -0.2184079950 0.1549014863 - CARBON 6.0 0.0601361593 0.9450227995 -0.3336210730 - OXYGEN 8.0 0.6063835550 -2.4636621142 1.0141139063 - OXYGEN 8.0 -1.9198146529 1.0813851529 1.6472451095 - OXYGEN 8.0 -1.3198200392 -1.5654252638 0.2061237043 - CARBON 6.0 0.0260553731 -1.4929662471 0.5063462727 - CARBON 6.0 -2.2532237110 1.0204122223 0.4698902044 - OXYGEN 8.0 -1.3241159767 1.0269310975 -0.5866287791 - HYDROGEN 1.0 -1.6569781656 -2.4431944419 0.4897331980 - HYDROGEN 1.0 2.5639724998 -1.0866485669 0.7051663420 - HYDROGEN 1.0 0.2829636970 2.9483275850 -1.0388775179 - HYDROGEN 1.0 3.9146606852 0.9301988382 0.1319865383 - HYDROGEN 1.0 2.7670358238 2.9615140475 -0.7596131193 - HYDROGEN 1.0 -3.7531956514 0.0287101873 -0.6620807159 - HYDROGEN 1.0 -4.3650104202 0.9740040384 0.7308287153 - HYDROGEN 1.0 -3.8224451032 1.7904083402 -0.7659125222 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:08:37 2014 + CARBON 6.0 2.0892275662 -0.1913965103 0.3208833611 + CARBON 6.0 0.8072435674 2.0784338561 -0.6614085772 + CARBON 6.0 2.8384519066 0.9372156622 -0.0017129132 + CARBON 6.0 2.1942159733 2.0767759368 -0.5014131593 + CARBON 6.0 -3.6422486756 0.9521885318 -0.0851051200 + CARBON 6.0 0.6890907496 -0.2184079949 0.1549014864 + CARBON 6.0 0.0601361593 0.9450227996 -0.3336210732 + OXYGEN 8.0 0.6063835545 -2.4636621136 1.0141139075 + OXYGEN 8.0 -1.9198146524 1.0813851518 1.6472451096 + OXYGEN 8.0 -1.3198200390 -1.5654252642 0.2061237029 + CARBON 6.0 0.0260553730 -1.4929662469 0.5063462728 + CARBON 6.0 -2.2532237108 1.0204122221 0.4698902046 + OXYGEN 8.0 -1.3241159768 1.0269310977 -0.5866287792 + HYDROGEN 1.0 -1.6569781655 -2.4431944422 0.4897331967 + HYDROGEN 1.0 2.5639724995 -1.0866485667 0.7051663424 + HYDROGEN 1.0 0.2829636970 2.9483275849 -1.0388775184 + HYDROGEN 1.0 3.9146606851 0.9301988383 0.1319865383 + HYDROGEN 1.0 2.7670358238 2.9615140474 -0.7596131198 + HYDROGEN 1.0 -3.7531956521 0.0287101882 -0.6620807158 + HYDROGEN 1.0 -4.3650104200 0.9740040390 0.7308287160 + HYDROGEN 1.0 -3.8224451029 1.7904083412 -0.7659125213 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:28:59 2014 C9H8O4 -E(R-B3LYP)= -648.1465139677, E(NUC)= 778.7190822506, 13 ITERS +E(R-B3LYP)= -648.1465139677, E(NUC)= 778.7190822581, 13 ITERS $VEC - 1 1 3.47228617E-06-1.31769695E-04 3.40356755E-04 2.91196768E-04-7.50704427E-05 - 1 2-6.13490836E-03 8.68368758E-04-1.83275341E-03 7.09645823E-04-1.36533596E-05 - 1 3-1.13838873E-04 8.27026776E-05 4.50480923E-05-1.22000434E-05 1.90666511E-03 - 1 4-1.86761872E-03-6.23330641E-04 9.20218580E-05-4.07337813E-05-3.31461369E-04 - 1 5 1.79590926E-05-4.94997346E-05 2.53226321E-05 3.43198540E-03-1.87687389E-03 - 1 6-5.09177657E-04-2.57107312E-05 4.81121563E-06 5.18134635E-05-8.60133626E-05 - 1 7 2.53368205E-05-1.13937492E-05-1.99916776E-04-9.86214181E-05 9.87537380E-04 - 1 8-4.20302667E-04 1.26278169E-05 1.10210980E-04-2.16754827E-06-2.75784820E-05 - 1 9 8.60159961E-06-4.47347652E-04-2.89217082E-04 2.92813821E-04-5.39968116E-05 - 1 10 2.78719042E-05 1.77062584E-04-2.52075355E-04 2.63388222E-04-1.41226359E-04 - 1 11-2.20514787E-03 7.89520294E-03-5.82446623E-03 3.42570621E-03-3.49625921E-05 - 1 12-2.30681959E-04 3.59839999E-05-1.27886016E-05 2.14531335E-05 5.90440967E-03 + 1 1 3.47228618E-06-1.31769695E-04 3.40356754E-04 2.91196768E-04-7.50704428E-05 + 1 2-6.13490836E-03 8.68368758E-04-1.83275341E-03 7.09645822E-04-1.36533596E-05 + 1 3-1.13838873E-04 8.27026776E-05 4.50480923E-05-1.22000434E-05 1.90666510E-03 + 1 4-1.86761872E-03-6.23330640E-04 9.20218587E-05-4.07337813E-05-3.31461369E-04 + 1 5 1.79590926E-05-4.94997345E-05 2.53226322E-05 3.43198540E-03-1.87687389E-03 + 1 6-5.09177657E-04-2.57107311E-05 4.81121563E-06 5.18134635E-05-8.60133625E-05 + 1 7 2.53368205E-05-1.13937491E-05-1.99916776E-04-9.86214179E-05 9.87537379E-04 + 1 8-4.20302667E-04 1.26278169E-05 1.10210980E-04-2.16754826E-06-2.75784820E-05 + 1 9 8.60159956E-06-4.47347651E-04-2.89217082E-04 2.92813821E-04-5.39968112E-05 + 1 10 2.78719042E-05 1.77062583E-04-2.52075355E-04 2.63388222E-04-1.41226359E-04 + 1 11-2.20514786E-03 7.89520293E-03-5.82446623E-03 3.42570621E-03-3.49625921E-05 + 1 12-2.30681959E-04 3.59839999E-05-1.27886015E-05 2.14531338E-05 5.90440967E-03 1 13 1.25119929E-03-5.46592685E-03 1.93010152E-03-7.90682078E-04-7.33181258E-04 - 1 14-2.68699348E-05-1.51077624E-04 5.26252197E-05 3.77328166E-03 1.36512313E-03 - 1 15 1.80207533E-03-4.02464382E-04 2.27140359E-04 2.29710988E-04 4.98999784E-05 - 1 16-8.42177622E-05-3.08881451E-05-6.64592960E-04-1.88289134E-04 3.83448843E-04 - 1 17 3.20638588E-04 9.95153243E-01 3.01843458E-02 1.40915768E-03-1.24026224E-03 - 1 18 9.27058833E-04-2.28842382E-02-5.72278431E-03 1.19573343E-03-2.12249784E-03 - 1 19 3.75456660E-05-4.39557217E-05-1.36479780E-04 4.97696729E-05-6.14892330E-05 - 1 20 5.31905154E-03-1.31233787E-02 4.86544383E-04-3.07620554E-03-1.73829405E-05 - 1 21-2.80181148E-04-2.85729785E-05 1.59742072E-04 6.98109777E-05 1.49782657E-03 - 1 22 3.32335998E-04-5.74044937E-04-2.86664570E-04-5.10109370E-04 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-6.7646492974E-05 -3.4883437171E-05 -HYDROGEN 1. -1.1279482161E-05 4.4777296424E-06 4.0916942259E-05 -HYDROGEN 1. -2.5662819832E-05 -1.6272238292E-05 -8.2341778702E-06 -HYDROGEN 1. -2.6588186616E-05 -1.9145801343E-06 3.1075674270E-05 -HYDROGEN 1. 3.7873392092E-06 2.2095287857E-05 -2.5370911326E-05 -HYDROGEN 1. 1.8678463425E-05 -9.7738118716E-06 7.1445310223E-06 -HYDROGEN 1. 1.1603881407E-05 1.7901585591E-05 -2.9839031681E-05 -HYDROGEN 1. -4.3232955710E-06 -6.9675528096E-05 -9.9358293720E-07 -HYDROGEN 1. -2.2211536922E-05 3.6988433622E-05 4.9360261115E-05 +CARBON 6. 8.5532120418E-05 5.3387953006E-05 3.2531315596E-05 +CARBON 6. 1.0668092177E-04 2.6445971066E-05 -7.3858403379E-05 +CARBON 6. -9.9745000681E-06 -9.6100641224E-05 3.8846004663E-05 +CARBON 6. -7.7005405373E-05 3.7042294875E-05 -2.3596795402E-05 +CARBON 6. 1.8158417986E-05 1.5610104924E-05 -2.2920405395E-05 +CARBON 6. -4.5671850061E-05 4.0579797006E-05 -3.2958809108E-05 +CARBON 6. -1.3478729606E-05 -8.0703071020E-05 7.0631621846E-05 +OXYGEN 8. -9.6953998119E-06 2.5162820167E-06 5.9168900178E-05 +OXYGEN 8. 9.7425618595E-06 4.5291329091E-05 -1.4721039149E-05 +OXYGEN 8. -2.7368968407E-05 -2.3534585206E-06 -2.6065244150E-05 +CARBON 6. 4.0948208073E-05 -2.1946508558E-05 -9.0511922243E-05 +CARBON 6. -4.3477057281E-05 6.4049580163E-05 5.4278505899E-05 +OXYGEN 8. 2.1605346319E-05 -6.7646496505E-05 -3.4883443967E-05 +HYDROGEN 1. -1.1279488068E-05 4.4777211318E-06 4.0916946833E-05 +HYDROGEN 1. -2.5662832983E-05 -1.6272244412E-05 -8.2341779955E-06 +HYDROGEN 1. -2.6588194727E-05 -1.9145837827E-06 3.1075674589E-05 +HYDROGEN 1. 3.7873402442E-06 2.2095292243E-05 -2.5370912755E-05 +HYDROGEN 1. 1.8678464862E-05 -9.7738120368E-06 7.1445307336E-06 +HYDROGEN 1. 1.1603877407E-05 1.7901582265E-05 -2.9839025723E-05 +HYDROGEN 1. -4.3232968564E-06 -6.9675526212E-05 -9.9358405188E-07 +HYDROGEN 1. -2.2211539463E-05 3.6988438582E-05 4.9360267019E-05 $END -------------------- DATA FROM NSERCH= 32 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0892188130 -0.1916415558 0.3204140224 - CARBON 6.0 0.8074566893 2.0786479068 -0.6613046999 - CARBON 6.0 2.8385345429 0.9369448774 -0.0019896417 - CARBON 6.0 2.1944211742 2.0767212301 -0.5015083355 - CARBON 6.0 -3.6421509390 0.9511998795 -0.0850325058 - CARBON 6.0 0.6890100808 -0.2182417569 0.1549476695 - CARBON 6.0 0.0602593632 0.9453032881 -0.3334429627 - OXYGEN 8.0 0.6059356647 -2.4632761467 1.0146906033 - OXYGEN 8.0 -1.9198067452 1.0812213788 1.6473777707 - OXYGEN 8.0 -1.3198582144 -1.5653658054 0.2053581367 - CARBON 6.0 0.0257613493 -1.4926267832 0.5066975910 - CARBON 6.0 -2.2531674498 1.0202569841 0.4700090187 - OXYGEN 8.0 -1.3240326573 1.0274484721 -0.5864779133 - HYDROGEN 1.0 -1.6570178433 -2.4432824693 0.4884664588 - HYDROGEN 1.0 2.5640212937 -1.0867874931 0.7048551083 - HYDROGEN 1.0 0.2832523328 2.9485423272 -1.0388624998 - HYDROGEN 1.0 3.9147612429 0.9299807738 0.1315600354 - HYDROGEN 1.0 2.7676483447 2.9612427107 -0.7595393474 - HYDROGEN 1.0 -3.7527648660 0.0270064019 -0.6609331719 - HYDROGEN 1.0 -4.3650079528 0.9739305558 0.7307845933 - HYDROGEN 1.0 -3.8223226230 1.7885097817 -0.7669558540 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:11:36 2014 + CARBON 6.0 2.0892188132 -0.1916415560 0.3204140222 + CARBON 6.0 0.8074566892 2.0786479068 -0.6613046993 + CARBON 6.0 2.8385345429 0.9369448775 -0.0019896414 + CARBON 6.0 2.1944211740 2.0767212302 -0.5015083348 + CARBON 6.0 -3.6421509390 0.9511998786 -0.0850325062 + CARBON 6.0 0.6890100810 -0.2182417572 0.1549476694 + CARBON 6.0 0.0602593632 0.9453032878 -0.3334429625 + OXYGEN 8.0 0.6059356655 -2.4632761478 1.0146906012 + OXYGEN 8.0 -1.9198067457 1.0812213815 1.6473777705 + OXYGEN 8.0 -1.3198582146 -1.5653658051 0.2053581387 + CARBON 6.0 0.0257613495 -1.4926267836 0.5066975907 + CARBON 6.0 -2.2531674499 1.0202569847 0.4700090185 + OXYGEN 8.0 -1.3240326572 1.0274484714 -0.5864779134 + HYDROGEN 1.0 -1.6570178433 -2.4432824691 0.4884664604 + HYDROGEN 1.0 2.5640212940 -1.0867874934 0.7048551078 + HYDROGEN 1.0 0.2832523324 2.9485423272 -1.0388624991 + HYDROGEN 1.0 3.9147612429 0.9299807740 0.1315600357 + HYDROGEN 1.0 2.7676483444 2.9612427111 -0.7595393462 + HYDROGEN 1.0 -3.7527648653 0.0270064002 -0.6609331711 + HYDROGEN 1.0 -4.3650079530 0.9739305556 0.7307845927 + HYDROGEN 1.0 -3.8223226234 1.7885097798 -0.7669558555 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:31:12 2014 C9H8O4 -E(R-B3LYP)= -648.1465143655, E(NUC)= 778.7264262571, 13 ITERS +E(R-B3LYP)= -648.1465143655, E(NUC)= 778.7264262380, 13 ITERS $VEC - 1 1 3.46979198E-06-1.31675777E-04 3.40212242E-04 2.90792862E-04-7.54776246E-05 - 1 2-6.13155846E-03 8.68043016E-04-1.83209787E-03 7.07930143E-04-1.36342425E-05 - 1 3-1.13702430E-04 8.26272394E-05 4.50045936E-05-1.22485042E-05 1.90487772E-03 - 1 4-1.86494006E-03-6.21874326E-04 9.29996564E-05-4.07036915E-05-3.31216732E-04 - 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3.6416922586E-05 -5.4428528893E-05 -CARBON 6. 5.8937602112E-06 -1.4110565273E-04 8.7607572783E-05 -CARBON 6. -1.2836726334E-04 7.8870406943E-05 -5.7967943110E-05 -CARBON 6. -1.1013545203E-05 -9.9271508009E-06 -8.9844570897E-06 -CARBON 6. -5.6183663899E-05 7.2418093946E-05 -5.3152180863E-05 -CARBON 6. 3.8413350130E-05 -1.1120887020E-04 1.0111953407E-04 -OXYGEN 8. -3.8696912461E-06 -2.4121447573E-07 1.8969277781E-05 -OXYGEN 8. 9.4805412573E-06 4.9226747803E-05 -2.1002260094E-05 -OXYGEN 8. -2.3254171030E-05 -2.0238620609E-05 -4.6050374502E-05 -CARBON 6. 1.2628868836E-05 7.9303743838E-07 2.7500238760E-05 -CARBON 6. -2.7978476302E-05 6.2731678672E-05 6.0776684208E-05 -OXYGEN 8. -3.9402554211E-06 -5.1396756875E-05 -5.3892689276E-05 -HYDROGEN 1. -5.4102630307E-06 1.0010755616E-05 2.6485897768E-05 -HYDROGEN 1. -4.8114551258E-06 5.2675389462E-06 8.8494646368E-06 -HYDROGEN 1. -2.4085054894E-05 -7.1350127119E-06 2.1404611154E-05 -HYDROGEN 1. 3.8755169004E-06 4.6641311738E-05 -2.9182725814E-05 -HYDROGEN 1. 4.8298557334E-05 -2.6393737995E-05 1.9040225930E-05 -HYDROGEN 1. 1.9534242487E-05 2.4274993263E-05 -3.8535196733E-05 -HYDROGEN 1. -6.6312910167E-07 -5.6693466585E-05 -6.9114799127E-08 -HYDROGEN 1. -1.5126733118E-05 3.3712757671E-05 4.2355958305E-05 +CARBON 6. 6.4398358610E-05 3.9762452310E-06 -5.0844013300E-05 +CARBON 6. 1.0218050606E-04 3.6416920405E-05 -5.4428520392E-05 +CARBON 6. 5.8937564929E-06 -1.4110565485E-04 8.7607583931E-05 +CARBON 6. -1.2836726570E-04 7.8870410577E-05 -5.7967948897E-05 +CARBON 6. -1.1013543677E-05 -9.9271549364E-06 -8.9844576153E-06 +CARBON 6. -5.6183670005E-05 7.2418091633E-05 -5.3152185052E-05 +CARBON 6. 3.8413375050E-05 -1.1120886251E-04 1.0111953068E-04 +OXYGEN 8. -3.8696926479E-06 -2.4123835286E-07 1.8969264047E-05 +OXYGEN 8. 9.4805380247E-06 4.9226756059E-05 -2.1002221350E-05 +OXYGEN 8. -2.3254171323E-05 -2.0238606340E-05 -4.6050381224E-05 +CARBON 6. 1.2628861855E-05 7.9303746643E-07 2.7500271958E-05 +CARBON 6. -2.7978489315E-05 6.2731680898E-05 6.0776662577E-05 +OXYGEN 8. -3.9402579789E-06 -5.1396763394E-05 -5.3892714842E-05 +HYDROGEN 1. -5.4102606595E-06 1.0010755613E-05 2.6485896231E-05 +HYDROGEN 1. -4.8114556715E-06 5.2675404977E-06 8.8494709693E-06 +HYDROGEN 1. -2.4085056652E-05 -7.1350143913E-06 2.1404607522E-05 +HYDROGEN 1. 3.8755170669E-06 4.6641314705E-05 -2.9182726529E-05 +HYDROGEN 1. 4.8298559850E-05 -2.6393739577E-05 1.9040228951E-05 +HYDROGEN 1. 1.9534244447E-05 2.4274992058E-05 -3.8535194004E-05 +HYDROGEN 1. -6.6312792252E-07 -5.6693462807E-05 -6.9114377786E-08 +HYDROGEN 1. -1.5126732776E-05 3.3712759170E-05 4.2355960502E-05 $END -------------------- DATA FROM NSERCH= 33 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0891563473 -0.1918198768 0.3200430427 - CARBON 6.0 0.8076690361 2.0787976210 -0.6612788011 - CARBON 6.0 2.8386339774 0.9367492285 -0.0022246275 - CARBON 6.0 2.1946900957 2.0766246590 -0.5016613913 - CARBON 6.0 -3.6420369984 0.9502002401 -0.0849277606 - CARBON 6.0 0.6889254388 -0.2180517081 0.1551091100 - CARBON 6.0 0.0603548366 0.9456275686 -0.3332822213 - OXYGEN 8.0 0.6054722695 -2.4629661031 1.0151143374 - OXYGEN 8.0 -1.9198150684 1.0810737453 1.6475151695 - OXYGEN 8.0 -1.3198890589 -1.5652429560 0.2046335958 - CARBON 6.0 0.0254598488 -1.4922785682 0.5070544607 - CARBON 6.0 -2.2530828691 1.0200313012 0.4701084116 - OXYGEN 8.0 -1.3239455049 1.0279474083 -0.5862953059 - HYDROGEN 1.0 -1.6570319465 -2.4434408116 0.4868988022 - HYDROGEN 1.0 2.5640410123 -1.0868153743 0.7047246133 - HYDROGEN 1.0 0.2837078869 2.9487137789 -1.0391141441 - HYDROGEN 1.0 3.9148539688 0.9295842351 0.1313596506 - HYDROGEN 1.0 2.7680707408 2.9610407638 -0.7597074794 - HYDROGEN 1.0 -3.7525406907 0.0250946024 -0.6593982575 - HYDROGEN 1.0 -4.3649440046 0.9742958497 0.7308001355 - HYDROGEN 1.0 -3.8220675397 1.7863633576 -0.7682795304 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:14:35 2014 + CARBON 6.0 2.0891563470 -0.1918198767 0.3200430427 + CARBON 6.0 0.8076690366 2.0787976211 -0.6612788020 + CARBON 6.0 2.8386339775 0.9367492282 -0.0022246281 + CARBON 6.0 2.1946900962 2.0766246586 -0.5016613925 + CARBON 6.0 -3.6420369983 0.9502002409 -0.0849277602 + CARBON 6.0 0.6889254386 -0.2180517075 0.1551091102 + CARBON 6.0 0.0603548367 0.9456275692 -0.3332822215 + OXYGEN 8.0 0.6054722683 -2.4629661012 1.0151143406 + OXYGEN 8.0 -1.9198150683 1.0810737413 1.6475151702 + OXYGEN 8.0 -1.3198890586 -1.5652429565 0.2046335929 + CARBON 6.0 0.0254598482 -1.4922785674 0.5070544613 + CARBON 6.0 -2.2530828689 1.0200313003 0.4701084121 + OXYGEN 8.0 -1.3239455049 1.0279474098 -0.5862953055 + HYDROGEN 1.0 -1.6570319463 -2.4434408121 0.4868987994 + HYDROGEN 1.0 2.5640410118 -1.0868153740 0.7047246138 + HYDROGEN 1.0 0.2837078877 2.9487137791 -1.0391141453 + HYDROGEN 1.0 3.9148539690 0.9295842344 0.1313596500 + HYDROGEN 1.0 2.7680707417 2.9610407631 -0.7597074811 + HYDROGEN 1.0 -3.7525406911 0.0250946040 -0.6593982585 + HYDROGEN 1.0 -4.3649440045 0.9742958497 0.7308001358 + HYDROGEN 1.0 -3.8220675390 1.7863633594 -0.7682795289 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:33:24 2014 C9H8O4 -E(R-B3LYP)= -648.1465147754, E(NUC)= 778.7375478153, 13 ITERS +E(R-B3LYP)= -648.1465147754, E(NUC)= 778.7375478400, 13 ITERS $VEC - 1 1 3.45064777E-06-1.31698188E-04 3.40068483E-04 2.90398231E-04-7.58613353E-05 - 1 2-6.12713719E-03 8.67522500E-04-1.83033517E-03 7.05736622E-04-1.36161193E-05 - 1 3-1.13584921E-04 8.25538900E-05 4.49914802E-05-1.22942545E-05 1.90280176E-03 - 1 4-1.86288914E-03-6.20469315E-04 9.37206675E-05-4.06726229E-05-3.30964389E-04 - 1 5 1.79626091E-05-4.93413085E-05 2.55825451E-05 3.42546326E-03-1.87429188E-03 - 1 6-5.08397171E-04-2.60609068E-05 4.80260945E-06 5.16758075E-05-8.58466796E-05 - 1 7 2.54969602E-05-1.12310497E-05-2.00490374E-04-9.73231647E-05 9.84852322E-04 - 1 8-4.19595994E-04 1.26929033E-05 1.10563923E-04-2.47643996E-06-2.72326244E-05 - 1 9 8.47916976E-06-4.52738514E-04-2.91762542E-04 2.91024375E-04-5.47112729E-05 - 1 10 2.77740625E-05 1.76029344E-04-2.51290864E-04 2.63305099E-04-1.41554748E-04 - 1 11-2.19749371E-03 7.88236439E-03-5.82175485E-03 3.42849690E-03-3.49899690E-05 - 1 12-2.31106798E-04 3.61710483E-05-1.27293753E-05 2.21873708E-05 5.90222929E-03 - 1 13 1.24773564E-03-5.45912498E-03 1.92224215E-03-7.90186210E-04-7.32677561E-04 - 1 14-2.68126514E-05-1.51338152E-04 5.20820861E-05 3.76966314E-03 1.36462388E-03 - 1 15 1.80253946E-03-3.97901856E-04 2.26869381E-04 2.29466435E-04 4.98820652E-05 - 1 16-8.45910362E-05-3.08797312E-05-6.62187153E-04-1.87645980E-04 3.84430124E-04 - 1 17 3.19845585E-04 9.95153177E-01 3.01834169E-02 1.40797535E-03-1.23982262E-03 - 1 18 9.29130220E-04-2.28790258E-02-5.71745291E-03 1.19348926E-03-2.13280909E-03 - 1 19 3.75923151E-05-4.38608482E-05-1.36513960E-04 4.93753549E-05-6.19812262E-05 - 1 20 5.31572142E-03-1.31127085E-02 4.80039075E-04-3.08995136E-03-1.74575597E-05 - 1 21-2.81263009E-04-2.82274443E-05 1.59908779E-04 7.02595501E-05 1.50016013E-03 - 1 22 3.27092591E-04-5.74469517E-04-2.89654633E-04-5.03921718E-04 5.41377031E-05 - 1 23-3.42331537E-05-1.30232576E-05-9.18290086E-07-5.42676631E-04 2.65547534E-04 - 1 24 6.66801065E-04-3.76178644E-04 7.31410683E-04 1.60005599E-03-8.81749635E-05 - 1 25-6.51921069E-05-1.25263139E-04-1.89094650E-04 2.81947043E-05 4.82592959E-04 - 1 26-9.24881135E-05-2.41874383E-04 8.53397133E-05 1.51809002E-05 1.34161465E-05 - 1 27 2.33875042E-05 4.31370266E-06-1.00187356E-04 - 2 1 3.39465622E-05 1.08913271E-04 3.05410705E-04-9.77771468E-05 5.85976145E-05 - 2 2-8.06408463E-03 2.12741660E-03-3.54864827E-03 1.70288132E-03-7.69005321E-05 - 2 3-6.33959264E-04-9.29074207E-05-7.64324175E-05 2.15655251E-05 1.05069297E-02 - 2 4 4.89765483E-03-6.75204493E-03 2.89855190E-03-4.42650212E-05-3.35093297E-04 - 2 5 5.15185405E-05-4.14016068E-05 2.74202038E-05 5.55869878E-03-3.24870492E-03 - 2 6-1.32550012E-04-4.16834695E-04 2.92899629E-05 8.18701490E-05 3.04119169E-04 - 2 7 2.26696416E-05 2.21279667E-05-7.56839526E-03 2.30036773E-03 2.57217417E-03 - 2 8-6.18943274E-04 3.32576752E-06-8.36662726E-05-1.32704077E-04-1.48016558E-05 - 2 9 3.76693414E-05-1.70234333E-04-4.86366145E-04 2.25694994E-04 9.17832359E-04 - 2 10-1.60355570E-05-1.40596462E-04-2.20929460E-04-3.48788569E-04 1.32862117E-04 - 2 11 6.23795269E-03 7.58117411E-03 1.16084003E-02-3.49708337E-03 1.55218819E-04 - 2 12 1.28082597E-03 1.36856372E-04 1.36589534E-04-4.83838499E-05-6.47364829E-03 - 2 13-1.87472934E-02 1.41098827E-04-1.90384484E-03-5.00078324E-06 1.19391182E-05 - 2 14 3.82453331E-05 1.66253730E-05 2.27044706E-06-3.48309625E-04-3.64817878E-04 - 2 15-4.73686185E-04 7.06983378E-05-1.32898456E-04 8.80383074E-05 1.82679302E-04 - 2 16-9.09600652E-06 6.07956296E-05-3.43661095E-04-1.30611983E-03 1.23625103E-04 - 2 17 6.47542904E-04 5.19351647E-04 6.03312912E-05-9.61785404E-05 3.81441700E-06 - 2 18 3.26391748E-05-1.17599184E-04 3.56727732E-04-4.22253953E-04 8.91099333E-06 - 2 19-4.33606141E-05-1.79901752E-04 9.04822095E-05 2.45549366E-04-7.11658498E-05 - 2 20 7.97369951E-03 2.54742078E-03 3.56216895E-03-6.45837381E-04 3.62273216E-05 - 2 21 1.04891715E-04 5.14755551E-04 1.19116776E-04-3.31695398E-05 4.71983611E-03 - 2 22 3.00197365E-03-4.37394431E-04-3.40651384E-03 9.95205066E-01 3.10192550E-02 - 2 23 8.55214559E-04-1.49205681E-04 1.78102760E-03-2.70118252E-02-3.85474738E-03 - 2 24 6.85273310E-04-4.40206127E-03-2.07498258E-05 3.67352056E-04-1.35368696E-04 - 2 25-9.33809452E-04 4.53665193E-04 2.67687892E-03 7.77438122E-05 7.88364801E-04 - 2 26-4.90273996E-05-4.95035380E-04 6.87316053E-05 1.43572950E-04-1.40520928E-04 - 2 27-6.66987686E-05 7.17676803E-05-5.48034292E-05 - 3 1-5.33570141E-07-2.96375926E-05 4.13330844E-05-2.41186016E-05-1.41839677E-06 - 3 2-5.45724567E-04 2.73288601E-04 1.70930864E-04 7.42570120E-05-5.27186038E-07 - 3 3 4.47775589E-05-4.58857881E-05-7.42828260E-06 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20-3.46738536E-03-1.50527960E-02-2.34291092E-02-1.55886327E-02 4.93378282E-03 +46 21-1.30361148E-02-4.93094913E-04 1.15209040E-02 1.89710440E-02-1.22690492E-02 +46 22-2.94871267E-02-2.28928946E-03 2.47420603E-02-5.64955605E-03 9.43439253E-03 +46 23-2.38360272E-02-5.09638112E-02 1.01242512E-02 4.96545284E-02-2.36308299E-02 +46 24-4.00062429E-02 1.38851003E-02-9.83631496E-04 8.16587424E-03-7.90249329E-04 +46 25-5.40988711E-03-1.60032053E-03-4.44977770E-03-3.60632363E-03-5.07636617E-03 +46 26 4.79198278E-03 6.68658961E-03 7.46153052E-03 1.96543294E-02-2.48866446E-03 +46 27 9.47306631E-03 6.93551438E-03 6.31025410E-03 +47 1 2.14614928E-04 7.97673306E-04-2.16898251E-02 6.40788874E-02 1.87623581E-01 +47 2-9.89573082E-04-1.20913206E-02 4.86290271E-02 1.38606807E-01 3.19777643E-03 +47 3-4.76861562E-03 3.55170792E-02-6.52472760E-02-2.16026521E-01-3.06041809E-02 +47 4 1.35342632E-02-3.91062843E-02-1.66300860E-01-1.18476804E-04 1.30157191E-03 +47 5-3.40573305E-02 1.07442249E-01 2.79772728E-01-3.65736069E-03-2.23722729E-02 +47 6 7.73854959E-02 2.02930662E-01-1.59633698E-03 3.78959316E-03-1.65693962E-02 +47 7 2.27482554E-02 7.30685413E-02 1.72356103E-02-1.53206164E-02 1.56345692E-02 +47 8 5.27578378E-02 5.42818199E-03-6.81570388E-03-3.70819976E-02-1.06691246E-02 +47 9-3.28743974E-02-4.52580830E-02-3.97373415E-02-1.22988603E-02-2.19934346E-02 +47 10-2.62523592E-03 7.81023146E-03 7.69724469E-03-3.14300256E-02-1.23738063E-01 +47 11 7.61533372E-03 1.00523828E-02-4.14540810E-02-9.62057441E-02-3.00613982E-03 +47 12 1.26832278E-02 1.05150267E-02-1.09533855E-01-2.73153279E-01 2.01814509E-04 +47 13 4.73012389E-02-5.96794195E-02-1.68535141E-01-2.14043720E-04 8.90983222E-05 +47 14-1.94817570E-02 2.43325422E-02 4.96017627E-02 6.93190065E-03-1.46331748E-02 +47 15 2.05491213E-02 3.79251027E-02-2.97249194E-03 1.09918804E-02-1.34602087E-01 +47 16-7.14601545E-02 9.15039609E-02-1.66401801E-02-9.37721862E-02-5.62782029E-02 +47 17 6.92773601E-02-2.03822432E-03 5.21713992E-03-1.35954671E-02 1.85787983E-02 +47 18 1.46008623E-02 6.54506831E-03-9.84479936E-03 1.10222935E-02 1.31091541E-02 +47 19 1.01975288E-03-8.20506607E-04 3.77799684E-03-9.27349149E-03-1.08477836E-02 +47 20-1.65707127E-02-6.55794269E-03 2.33860289E-03 1.37057149E-03-9.83182805E-03 +47 21 2.78924407E-02 6.46637157E-02 1.00775976E-02-5.77656247E-02 4.21269788E-02 +47 22-1.91696689E-02 7.35639257E-03 3.56159217E-02 1.60149335E-02-4.17116510E-02 +47 23 3.12360949E-02 1.38550150E-01 2.21410150E-01-2.22359336E-02 1.98586895E-02 +47 24 1.09195842E-01 1.81263187E-01-4.64550523E-03-3.14016939E-03 3.70353932E-03 +47 25 1.55547176E-03 1.90804103E-04-5.48115607E-03 6.64911404E-04 1.14090608E-05 +47 26-5.03658293E-03-6.45338602E-03 1.63303699E-02 7.93540958E-03-2.77994751E-03 +47 27 1.54403534E-03 7.59127417E-03 1.22400440E-02 $END $GRAD E= -648.1465147754 GMAX= 0.0001413 GRMS= 0.0000498 -CARBON 6. 1.5503971793E-05 -5.9310214136E-05 -1.4067959992E-04 -CARBON 6. 5.0136780554E-05 2.1095776964E-05 -2.2300693397E-05 -CARBON 6. 1.7409886474E-05 -1.0973519697E-04 1.0470561177E-04 -CARBON 6. -1.1182959824E-04 7.5515977441E-05 -6.7607726917E-05 -CARBON 6. -3.2571981760E-05 -2.9927602184E-05 8.2611713268E-06 -CARBON 6. -3.8307905113E-05 6.4454996120E-05 -4.6079995214E-05 -CARBON 6. 6.4575266342E-05 -8.3454937692E-05 9.8621607721E-05 -OXYGEN 8. -6.3827641573E-06 4.3120940842E-07 -2.4972172167E-05 -OXYGEN 8. 6.1401415084E-06 6.1285754292E-05 -1.2340908577E-05 -OXYGEN 8. 3.3480481490E-06 -2.4808955235E-05 -5.8138591623E-05 -CARBON 6. -2.2622431746E-05 2.8278445739E-05 1.4130635156E-04 -CARBON 6. 2.0424244737E-06 3.6936289943E-05 3.2043692193E-05 -OXYGEN 8. -2.2727491053E-05 -3.6992550527E-05 -4.6640926297E-05 -HYDROGEN 1. -6.4634653703E-06 6.3484099297E-07 9.5980151270E-06 -HYDROGEN 1. 1.6588701536E-05 2.6558906267E-05 2.8190122339E-05 -HYDROGEN 1. -1.0585500518E-05 -7.2885605164E-06 5.8407638559E-06 -HYDROGEN 1. 2.4684055522E-06 4.6020973795E-05 -2.0506974299E-05 -HYDROGEN 1. 5.3313052064E-05 -2.9440553450E-05 2.1740422660E-05 -HYDROGEN 1. 2.5787783080E-05 3.0653908536E-05 -4.7685084441E-05 -HYDROGEN 1. 4.2392969865E-06 -3.9584793036E-05 2.2657436327E-06 -HYDROGEN 1. -1.0062622849E-05 2.8676296786E-05 3.4379173712E-05 +CARBON 6. 1.5503956440E-05 -5.9310232373E-05 -1.4067963581E-04 +CARBON 6. 5.0136755237E-05 2.1095767521E-05 -2.2300688198E-05 +CARBON 6. 1.7409894826E-05 -1.0973517802E-04 1.0470561444E-04 +CARBON 6. -1.1182957055E-04 7.5515964915E-05 -6.7607723011E-05 +CARBON 6. -3.2571974718E-05 -2.9927604726E-05 8.2611651292E-06 +CARBON 6. -3.8307902780E-05 6.4454978264E-05 -4.6079967370E-05 +CARBON 6. 6.4575259509E-05 -8.3454926171E-05 9.8621597603E-05 +OXYGEN 8. -6.3827731405E-06 4.3125003784E-07 -2.4972194182E-05 +OXYGEN 8. 6.1401379985E-06 6.1285743237E-05 -1.2340869360E-05 +OXYGEN 8. 3.3480590911E-06 -2.4808976444E-05 -5.8138584464E-05 +CARBON 6. -2.2622424415E-05 2.8278445830E-05 1.4130636060E-04 +CARBON 6. 2.0424217292E-06 3.6936300150E-05 3.2043659453E-05 +OXYGEN 8. -2.2727493680E-05 -3.6992534605E-05 -4.6640921560E-05 +HYDROGEN 1. -6.4634732813E-06 6.3482314412E-07 9.5980117167E-06 +HYDROGEN 1. 1.6588705377E-05 2.6558911462E-05 2.8190130143E-05 +HYDROGEN 1. -1.0585495720E-05 -7.2885617808E-06 5.8407599205E-06 +HYDROGEN 1. 2.4684051337E-06 4.6020970683E-05 -2.0506967848E-05 +HYDROGEN 1. 5.3313050415E-05 -2.9440553079E-05 2.1740420562E-05 +HYDROGEN 1. 2.5787786302E-05 3.0653908912E-05 -4.7685085447E-05 +HYDROGEN 1. 4.2393002061E-06 -3.9584792621E-05 2.2657447957E-06 +HYDROGEN 1. -1.0062624784E-05 2.8676295786E-05 3.4379174155E-05 $END -------------------- DATA FROM NSERCH= 34 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890693472 -0.1919125014 0.3198350859 - CARBON 6.0 0.8078569580 2.0788592684 -0.6612965227 - CARBON 6.0 2.8387430989 0.9366324549 -0.0023695398 - CARBON 6.0 2.1949718866 2.0764966751 -0.5018009704 - CARBON 6.0 -3.6419479728 0.9493668597 -0.0848472116 - CARBON 6.0 0.6888568312 -0.2178862095 0.1553037631 - CARBON 6.0 0.0603914327 0.9459183643 -0.3331763309 - OXYGEN 8.0 0.6051539352 -2.4627978369 1.0152553044 - OXYGEN 8.0 -1.9198746317 1.0809894497 1.6476111131 - OXYGEN 8.0 -1.3199387820 -1.5650376288 0.2042357880 - CARBON 6.0 0.0252471421 -1.4920158874 0.5072677530 - CARBON 6.0 -2.2530271496 1.0197997925 0.4701623253 - OXYGEN 8.0 -1.3238753138 1.0283607787 -0.5861314494 - HYDROGEN 1.0 -1.6569983305 -2.4435431906 0.4855949754 - HYDROGEN 1.0 2.5639432147 -1.0868196265 0.7047461009 - HYDROGEN 1.0 0.2842211503 2.9488127640 -1.0394966282 - HYDROGEN 1.0 3.9149371026 0.9290588757 0.1313946048 - HYDROGEN 1.0 2.7682075749 2.9609582575 -0.7600129166 - HYDROGEN 1.0 -3.7525792667 0.0232601465 -0.6577009124 - HYDROGEN 1.0 -4.3648853771 0.9750564471 0.7308053335 - HYDROGEN 1.0 -3.8217498005 1.7843027413 -0.7697384068 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:17:32 2014 + CARBON 6.0 2.0890693472 -0.1919125015 0.3198350859 + CARBON 6.0 0.8078569577 2.0788592683 -0.6612965225 + CARBON 6.0 2.8387430988 0.9366324551 -0.0023695394 + CARBON 6.0 2.1949718863 2.0764966753 -0.5018009698 + CARBON 6.0 -3.6419479728 0.9493668591 -0.0848472113 + CARBON 6.0 0.6888568313 -0.2178862098 0.1553037629 + CARBON 6.0 0.0603914326 0.9459183640 -0.3331763310 + OXYGEN 8.0 0.6051539352 -2.4627978373 1.0152553037 + OXYGEN 8.0 -1.9198746314 1.0809894517 1.6476111129 + OXYGEN 8.0 -1.3199387821 -1.5650376288 0.2042357882 + CARBON 6.0 0.0252471422 -1.4920158876 0.5072677526 + CARBON 6.0 -2.2530271494 1.0197997929 0.4701623253 + OXYGEN 8.0 -1.3238753138 1.0283607779 -0.5861314495 + HYDROGEN 1.0 -1.6569983306 -2.4435431906 0.4855949756 + HYDROGEN 1.0 2.5639432149 -1.0868196265 0.7047461009 + HYDROGEN 1.0 0.2842211501 2.9488127639 -1.0394966279 + HYDROGEN 1.0 3.9149371025 0.9290588761 0.1313946053 + HYDROGEN 1.0 2.7682075744 2.9609582579 -0.7600129158 + HYDROGEN 1.0 -3.7525792664 0.0232601453 -0.6577009112 + HYDROGEN 1.0 -4.3648853769 0.9750564470 0.7308053339 + HYDROGEN 1.0 -3.8217498009 1.7843027399 -0.7697384073 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:35:35 2014 C9H8O4 -E(R-B3LYP)= -648.1465151534, E(NUC)= 778.7490505216, 12 ITERS +E(R-B3LYP)= -648.1465151534, E(NUC)= 778.7490505215, 12 ITERS $VEC - 1 1 3.42234581E-06-1.31822173E-04 3.39997465E-04 2.90143320E-04-7.60790608E-05 - 1 2-6.12361408E-03 8.66879066E-04-1.82869837E-03 7.03910902E-04-1.36070587E-05 - 1 3-1.13539703E-04 8.25048002E-05 4.50056380E-05-1.23206279E-05 1.90139805E-03 - 1 4-1.86208119E-03-6.19704965E-04 9.39879823E-05-4.06535204E-05-3.30797903E-04 - 1 5 1.79291715E-05-4.92931264E-05 2.56458983E-05 3.42299547E-03-1.87276660E-03 - 1 6-5.07353340E-04-2.62781497E-05 4.79020076E-06 5.15756883E-05-8.57749735E-05 - 1 7 2.55174741E-05-1.11760090E-05-2.00389852E-04-9.76512167E-05 9.84193714E-04 - 1 8-4.19553788E-04 1.27152566E-05 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2.79758997E-01-3.75350143E-03-2.23305722E-02 +47 6 7.73762589E-02 2.02925809E-01-1.60130986E-03 3.79741922E-03-1.65570529E-02 +47 7 2.27686220E-02 7.30719297E-02 1.73071326E-02-1.53355889E-02 1.56137681E-02 +47 8 5.27597073E-02 5.42336377E-03-6.80658890E-03-3.70369979E-02-1.06678203E-02 +47 9-3.28536854E-02-4.52278698E-02-3.97169745E-02-1.22639620E-02-2.19211514E-02 +47 10-2.62349385E-03 7.80260678E-03 7.61494122E-03-3.14368501E-02-1.23702463E-01 +47 11 7.60408592E-03 9.99069985E-03-4.15092908E-02-9.61722660E-02-3.00830608E-03 +47 12 1.26900348E-02 1.05024251E-02-1.09551938E-01-2.73135073E-01 2.35912524E-04 +47 13 4.73146934E-02-5.96995541E-02-1.68519860E-01-2.14276295E-04 8.99426408E-05 +47 14-1.95143033E-02 2.42977602E-02 4.95883743E-02 6.93355488E-03-1.46554542E-02 +47 15 2.05247932E-02 3.79132986E-02-2.97131930E-03 1.09883968E-02-1.34533395E-01 +47 16-7.16532119E-02 9.15065919E-02-1.66493992E-02-9.37201639E-02-5.64129729E-02 +47 17 6.92810740E-02-2.03309071E-03 5.20402082E-03-1.36329334E-02 1.85448583E-02 +47 18 1.45693468E-02 6.51408078E-03-9.87303276E-03 1.09978678E-02 1.30850513E-02 +47 19 1.01388916E-03-8.04196129E-04 3.79615852E-03-9.24645663E-03-1.08590654E-02 +47 20-1.65842589E-02-6.57645782E-03 2.32844736E-03 1.37360823E-03-9.82888104E-03 +47 21 2.78824662E-02 6.46200305E-02 1.01037029E-02-5.77453667E-02 4.21157076E-02 +47 22-1.91630872E-02 7.32903978E-03 3.56225165E-02 1.60086476E-02-4.16948396E-02 +47 23 3.12264363E-02 1.38662472E-01 2.21425228E-01-2.22166575E-02 1.98502621E-02 +47 24 1.09282887E-01 1.81269129E-01-4.63708824E-03-3.12725326E-03 3.72729498E-03 +47 25 1.60222096E-03 1.86217410E-04-5.49527841E-03 6.45765031E-04-2.52989707E-05 +47 26-5.00683197E-03-6.41021867E-03 1.63133422E-02 7.98707164E-03-2.80330095E-03 +47 27 1.47546302E-03 7.61618988E-03 1.22464278E-02 $END $GRAD E= -648.1465151534 GMAX= 0.0002102 GRMS= 0.0000493 -CARBON 6. -2.9135976399E-05 -1.0957859821E-04 -2.1022436722E-04 -CARBON 6. -1.8177888257E-05 -5.9206093907E-06 1.2755552609E-05 -CARBON 6. 1.5727162756E-05 -2.0214923968E-05 8.7055391251E-05 -CARBON 6. -3.7235578061E-05 2.7402263397E-05 -5.0445691905E-05 -CARBON 6. -3.5003723228E-05 -3.6317590147E-05 2.3447126072E-05 -CARBON 6. -2.0377579662E-06 2.3359859805E-05 -1.2019455950E-05 -CARBON 6. 4.9004094685E-05 -1.8126248610E-05 6.7012017873E-05 -OXYGEN 8. -3.3915635071E-06 -1.0349333972E-06 -4.6104394284E-05 -OXYGEN 8. 8.6891403076E-07 7.7352625748E-05 -1.7338135816E-06 -OXYGEN 8. 1.9765080718E-05 -2.7676592280E-05 -5.1496946000E-05 -CARBON 6. -5.3083950201E-05 4.8311546051E-05 1.9837476553E-04 -CARBON 6. 2.8036819722E-05 -6.7451888424E-06 -1.0003770358E-05 -OXYGEN 8. -2.3306262329E-05 -2.3130305998E-05 -1.9935260576E-05 -HYDROGEN 1. 1.7680741662E-06 3.5756215635E-06 -1.1728915431E-05 -HYDROGEN 1. 2.4916361802E-05 3.5831576794E-05 4.5324884381E-05 -HYDROGEN 1. 6.3544328356E-06 -4.3982809539E-06 -1.1808191895E-05 -HYDROGEN 1. -7.9465192887E-08 2.0871639284E-05 -2.6664481460E-06 -HYDROGEN 1. 3.0147660145E-05 -1.6528851568E-05 1.4502394223E-05 -HYDROGEN 1. 2.6913950378E-05 3.3713099328E-05 -5.2290184505E-05 -HYDROGEN 1. 6.9978346077E-06 -2.4514244143E-05 4.1529069062E-06 -HYDROGEN 1. -9.0482134500E-06 2.3768143164E-05 2.7832398438E-05 +CARBON 6. -2.9135986978E-05 -1.0957861232E-04 -2.1022436790E-04 +CARBON 6. -1.8177902296E-05 -5.9206239083E-06 1.2755548107E-05 +CARBON 6. 1.5727162630E-05 -2.0214909744E-05 8.7055390188E-05 +CARBON 6. -3.7235584972E-05 2.7402258241E-05 -5.0445689222E-05 +CARBON 6. -3.5003731385E-05 -3.6317595983E-05 2.3447126600E-05 +CARBON 6. -2.0377532735E-06 2.3359869854E-05 -1.2019454516E-05 +CARBON 6. 4.9004109137E-05 -1.8126236327E-05 6.7012021853E-05 +OXYGEN 8. -3.3915796249E-06 -1.0349225691E-06 -4.6104390018E-05 +OXYGEN 8. 8.6891838652E-07 7.7352623176E-05 -1.7337908837E-06 +OXYGEN 8. 1.9765102341E-05 -2.7676582614E-05 -5.1496944656E-05 +CARBON 6. -5.3083959969E-05 4.8311538838E-05 1.9837473484E-04 +CARBON 6. 2.8036825310E-05 -6.7451634912E-06 -1.0003789375E-05 +OXYGEN 8. -2.3306255502E-05 -2.3130337826E-05 -1.9935246866E-05 +HYDROGEN 1. 1.7680678206E-06 3.5756186686E-06 -1.1728913586E-05 +HYDROGEN 1. 2.4916369321E-05 3.5831584542E-05 4.5324885708E-05 +HYDROGEN 1. 6.3544411457E-06 -4.3982755646E-06 -1.1808193494E-05 +HYDROGEN 1. -7.9466133293E-08 2.0871632910E-05 -2.6664483570E-06 +HYDROGEN 1. 3.0147655011E-05 -1.6528848090E-05 1.4502395397E-05 +HYDROGEN 1. 2.6913945792E-05 3.3713099916E-05 -5.2290184820E-05 +HYDROGEN 1. 6.9978333688E-06 -2.4514246891E-05 4.1529075815E-06 +HYDROGEN 1. -9.0482126792E-06 2.3768141211E-05 2.7832395529E-05 $END -------------------- DATA FROM NSERCH= 35 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890014325 -0.1919160886 0.3197869882 - CARBON 6.0 0.8080107732 2.0788676981 -0.6613228299 - CARBON 6.0 2.8388528888 0.9365855946 -0.0024328407 - CARBON 6.0 2.1952132037 2.0763835107 -0.5018916682 - CARBON 6.0 -3.6418830324 0.9487549257 -0.0848015325 - CARBON 6.0 0.6888173974 -0.2177633322 0.1554524799 - CARBON 6.0 0.0603854839 0.9461291559 -0.3331387353 - OXYGEN 8.0 0.6049540108 -2.4627508843 1.0151865147 - OXYGEN 8.0 -1.9199491894 1.0809515929 1.6476660277 - OXYGEN 8.0 -1.3200229405 -1.5647987932 0.2041732910 - CARBON 6.0 0.0251391837 -1.4918657874 0.5072818900 - CARBON 6.0 -2.2530044753 1.0195870072 0.4701862847 - OXYGEN 8.0 -1.3238212677 1.0286678704 -0.5860228293 - HYDROGEN 1.0 -1.6569788537 -2.4435833023 0.4848015205 - HYDROGEN 1.0 2.5637426133 -1.0868381073 0.7048456626 - HYDROGEN 1.0 0.2846636910 2.9488490965 -1.0398661428 - HYDROGEN 1.0 3.9150172442 0.9285641589 0.1315432767 - HYDROGEN 1.0 2.7681346079 2.9609860910 -0.7603225480 - HYDROGEN 1.0 -3.7528644247 0.0215790277 -0.6558861796 - HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672581 - HYDROGEN 1.0 -3.8213474937 1.7824220989 -0.7712988243 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:20:28 2014 + CARBON 6.0 2.0890014325 -0.1919160886 0.3197869883 + CARBON 6.0 0.8080107729 2.0788676980 -0.6613228296 + CARBON 6.0 2.8388528887 0.9365855947 -0.0024328403 + CARBON 6.0 2.1952132035 2.0763835108 -0.5018916676 + CARBON 6.0 -3.6418830324 0.9487549252 -0.0848015326 + CARBON 6.0 0.6888173974 -0.2177633325 0.1554524798 + CARBON 6.0 0.0603854838 0.9461291557 -0.3331387353 + OXYGEN 8.0 0.6049540114 -2.4627508851 1.0151865132 + OXYGEN 8.0 -1.9199491893 1.0809515949 1.6476660274 + OXYGEN 8.0 -1.3200229407 -1.5647987931 0.2041732923 + CARBON 6.0 0.0251391840 -1.4918657879 0.5072818897 + CARBON 6.0 -2.2530044753 1.0195870077 0.4701862845 + OXYGEN 8.0 -1.3238212677 1.0286678699 -0.5860228295 + HYDROGEN 1.0 -1.6569788537 -2.4435833024 0.4848015215 + HYDROGEN 1.0 2.5637426135 -1.0868381073 0.7048456626 + HYDROGEN 1.0 0.2846636908 2.9488490965 -1.0398661425 + HYDROGEN 1.0 3.9150172441 0.9285641591 0.1315432773 + HYDROGEN 1.0 2.7681346075 2.9609860914 -0.7603225472 + HYDROGEN 1.0 -3.7528644244 0.0215790267 -0.6558861788 + HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672580 + HYDROGEN 1.0 -3.8213474940 1.7824220978 -0.7712988251 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:37:46 2014 C9H8O4 -E(R-B3LYP)= -648.1465155177, E(NUC)= 778.7578689447, 12 ITERS +E(R-B3LYP)= -648.1465155177, E(NUC)= 778.7578689323, 12 ITERS $VEC - 1 1 3.40031146E-06-1.31952448E-04 3.40021316E-04 2.90070717E-04-7.60960438E-05 - 1 2-6.12204081E-03 8.66316172E-04-1.82758191E-03 7.02810135E-04-1.36065841E-05 - 1 3-1.13555395E-04 8.24950341E-05 4.50379786E-05-1.23260446E-05 1.90077777E-03 - 1 4-1.86250045E-03-6.19565084E-04 9.37877549E-05-4.06510538E-05-3.30769573E-04 - 1 5 1.78949826E-05-4.92845509E-05 2.56421348E-05 3.42216579E-03-1.87187252E-03 - 1 6-5.06370988E-04-2.63595874E-05 4.77878020E-06 5.15024758E-05-8.57440328E-05 - 1 7 2.55011767E-05-1.11570494E-05-2.00111735E-04-9.83576868E-05 9.84231908E-04 - 1 8-4.19677791E-04 1.27251788E-05 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20-3.44040729E-03-1.49800938E-02-2.33759987E-02-1.55928352E-02 4.94181220E-03 +46 21-1.30566927E-02-4.67459384E-04 1.15299835E-02 1.89910673E-02-1.22792879E-02 +46 22-2.95931692E-02-2.30042308E-03 2.48150806E-02-5.65836394E-03 9.44286172E-03 +46 23-2.38247935E-02-5.10959674E-02 1.02163233E-02 4.98027936E-02-2.36269457E-02 +46 24-4.01261044E-02 1.39785064E-02-1.00383020E-03 8.19134657E-03-8.11440306E-04 +46 25-5.40757844E-03-1.62729718E-03-4.48912651E-03-3.58080505E-03-5.06012269E-03 +46 26 4.81827698E-03 6.71438223E-03 7.46595616E-03 1.96466156E-02-2.50135476E-03 +46 27 9.52827542E-03 6.98437019E-03 6.36412705E-03 +47 1 2.35447670E-04 7.41163861E-04-2.15602186E-02 6.40992111E-02 1.87563632E-01 +47 2-1.01132663E-03-1.20171915E-02 4.87388131E-02 1.38541873E-01 3.22447789E-03 +47 3-4.83038700E-03 3.55190319E-02-6.54188086E-02-2.16133745E-01-3.07341494E-02 +47 4 1.34857942E-02-3.92067794E-02-1.66391665E-01-1.17061712E-04 1.31267601E-03 +47 5-3.40939329E-02 1.07377740E-01 2.79726090E-01-3.79504328E-03-2.23237818E-02 +47 6 7.73739349E-02 2.02904995E-01-1.60528890E-03 3.80534310E-03-1.65532238E-02 +47 7 2.27723354E-02 7.30421237E-02 1.73375518E-02-1.53381125E-02 1.56038329E-02 +47 8 5.27291341E-02 5.41977110E-03-6.79981278E-03-3.69992029E-02-1.06625202E-02 +47 9-3.28333232E-02-4.52029259E-02-3.97028244E-02-1.22164647E-02-2.18509712E-02 +47 10-2.61957688E-03 7.78951476E-03 7.57718067E-03-3.14148096E-02-1.23648959E-01 +47 11 7.59357596E-03 9.97859575E-03-4.15209552E-02-9.61316874E-02-3.01166855E-03 +47 12 1.26987168E-02 1.04924973E-02-1.09569101E-01-2.73108747E-01 2.55525559E-04 +47 13 4.73215249E-02-5.97244512E-02-1.68501337E-01-2.14766786E-04 9.08564314E-05 +47 14-1.95094861E-02 2.42838085E-02 4.95736857E-02 6.94003431E-03-1.46508534E-02 +47 15 2.05157601E-02 3.79008016E-02-2.96977487E-03 1.09841875E-02-1.34482749E-01 +47 16-7.18008801E-02 9.15163092E-02-1.66616106E-02-9.36811608E-02-5.65147090E-02 +47 17 6.92904941E-02-2.03209206E-03 5.20189930E-03-1.36371254E-02 1.85155078E-02 +47 18 1.45426050E-02 6.50293623E-03-9.88202404E-03 1.09711725E-02 1.30655024E-02 +47 19 1.01087347E-03-7.97688772E-04 3.80297491E-03-9.23468803E-03-1.08670254E-02 +47 20-1.65833455E-02-6.59439921E-03 2.32984830E-03 1.37129772E-03-9.82647276E-03 +47 21 2.78740666E-02 6.45818009E-02 1.01234398E-02-5.77291690E-02 4.21087221E-02 +47 22-1.91548599E-02 7.30601710E-03 3.56307477E-02 1.60022319E-02-4.16782640E-02 +47 23 3.12276004E-02 1.38756314E-01 2.21448673E-01-2.21934150E-02 1.98486833E-02 +47 24 1.09358012E-01 1.81285469E-01-4.63877999E-03-3.13284328E-03 3.74107631E-03 +47 25 1.62845458E-03 1.83131453E-04-5.50458168E-03 6.40118420E-04-3.27016412E-05 +47 26-4.99066641E-03-6.39111474E-03 1.62973231E-02 8.04447134E-03-2.82516124E-03 +47 27 1.40913452E-03 7.64088946E-03 1.22463986E-02 $END $GRAD E= -648.1465155177 GMAX= 0.0002439 GRMS= 0.0000534 -CARBON 6. -4.3543684406E-05 -1.2869735975E-04 -2.4393955891E-04 -CARBON 6. -6.9301357421E-05 -2.6846895649E-05 4.2578293039E-05 -CARBON 6. 3.1302668380E-06 8.0351328874E-05 4.8508085764E-05 -CARBON 6. 5.4461454263E-05 -3.9209149486E-05 -1.9475349321E-05 -CARBON 6. -1.9082571910E-05 -2.7814305665E-05 3.1298372850E-05 -CARBON 6. 3.3013940588E-05 -2.5090008388E-05 3.3002152461E-05 -CARBON 6. 3.8174134868E-06 4.5904370491E-05 2.5197153104E-05 -OXYGEN 8. -6.4532706571E-06 -2.0608118893E-06 -4.0244110125E-05 -OXYGEN 8. -2.9434769698E-06 9.4976344738E-05 9.7213098911E-06 -OXYGEN 8. 2.9287635887E-05 -1.3236397366E-05 -3.0820833524E-05 -CARBON 6. -5.9891004032E-05 5.7498175298E-05 1.8437042028E-04 -CARBON 6. 3.7440228779E-05 -6.0775216458E-05 -4.5825124129E-05 -OXYGEN 8. -6.6082245523E-06 -7.3101664609E-06 7.6388634273E-06 -HYDROGEN 1. 3.6526177426E-06 -6.9842165050E-06 -2.6063666557E-05 -HYDROGEN 1. 1.6186136651E-05 3.2121012602E-05 5.5861070574E-05 -HYDROGEN 1. 1.9348228113E-05 -1.8355517235E-06 -2.7988535319E-05 -HYDROGEN 1. -2.3494447711E-06 -1.3707070244E-05 1.6140523567E-05 -HYDROGEN 1. -7.7926678735E-06 5.0942856331E-06 2.4861637752E-06 -HYDROGEN 1. 2.1884190341E-05 3.2062759197E-05 -5.0264595481E-05 -HYDROGEN 1. 6.6830694735E-06 -1.4487715280E-05 4.3642826776E-06 -HYDROGEN 1. -1.0939478598E-05 2.0046592647E-05 2.3455082946E-05 +CARBON 6. -4.3543716731E-05 -1.2869737764E-04 -2.4393955299E-04 +CARBON 6. -6.9301391869E-05 -2.6846898966E-05 4.2578292118E-05 +CARBON 6. 3.1302671844E-06 8.0351366664E-05 4.8508069921E-05 +CARBON 6. 5.4461486376E-05 -3.9209165350E-05 -1.9475338310E-05 +CARBON 6. -1.9082569800E-05 -2.7814302521E-05 3.1298378435E-05 +CARBON 6. 3.3013957691E-05 -2.5090016609E-05 3.3002166615E-05 +CARBON 6. 3.8174008089E-06 4.5904386449E-05 2.5197142042E-05 +OXYGEN 8. -6.4532642178E-06 -2.0608229940E-06 -4.0244087129E-05 +OXYGEN 8. -2.9434647382E-06 9.4976353361E-05 9.7213112844E-06 +OXYGEN 8. 2.9287619837E-05 -1.3236412189E-05 -3.0820819921E-05 +CARBON 6. -5.9891010974E-05 5.7498158929E-05 1.8437038952E-04 +CARBON 6. 3.7440234244E-05 -6.0775219857E-05 -4.5825143821E-05 +OXYGEN 8. -6.6082249651E-06 -7.3101572131E-06 7.6388750156E-06 +HYDROGEN 1. 3.6526313963E-06 -6.9842010634E-06 -2.6063673081E-05 +HYDROGEN 1. 1.6186143204E-05 3.2121015828E-05 5.5861070495E-05 +HYDROGEN 1. 1.9348239397E-05 -1.8355474657E-06 -2.7988537897E-05 +HYDROGEN 1. -2.3494453062E-06 -1.3707081202E-05 1.6140527479E-05 +HYDROGEN 1. -7.7926772327E-06 5.0942926043E-06 2.4861613973E-06 +HYDROGEN 1. 2.1884190968E-05 3.2062760573E-05 -5.0264596462E-05 +HYDROGEN 1. 6.6830708806E-06 -1.4487715649E-05 4.3642835883E-06 +HYDROGEN 1. -1.0939477352E-05 2.0046590330E-05 2.3455079625E-05 $END -------------------- DATA FROM NSERCH= 36 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0889497893 -0.1918667644 0.3198608481 - CARBON 6.0 0.8081631981 2.0788778323 -0.6613366802 - CARBON 6.0 2.8389625307 0.9365396918 -0.0024665747 - CARBON 6.0 2.1954247925 2.0762844645 -0.5019489108 - CARBON 6.0 -3.6418402273 0.9483005700 -0.0847903163 - CARBON 6.0 0.6887871989 -0.2176572572 0.1555274244 - CARBON 6.0 0.0603639126 0.9462904833 -0.3331596643 - OXYGEN 8.0 0.6048331305 -2.4627281860 1.0150429159 - OXYGEN 8.0 -1.9200182376 1.0808062665 1.6476912361 - OXYGEN 8.0 -1.3201558755 -1.5645181739 0.2043549577 - CARBON 6.0 0.0251002597 -1.4917840315 0.5071261193 - CARBON 6.0 -2.2530126894 1.0193569383 0.4701980608 - OXYGEN 8.0 -1.3237773796 1.0289727278 -0.5859729089 - HYDROGEN 1.0 -1.6569770864 -2.4435146094 0.4844690733 - HYDROGEN 1.0 2.5634511819 -1.0869080239 0.7049596126 - HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631492 - HYDROGEN 1.0 3.9151054623 0.9281230650 0.1316597803 - HYDROGEN 1.0 2.7680288880 2.9610339321 -0.7605874403 - HYDROGEN 1.0 -3.7534175428 0.0198335431 -0.6536993377 - HYDROGEN 1.0 -4.3648829719 0.9779350686 0.7306550128 - HYDROGEN 1.0 -3.8207595763 1.7804754666 -0.7731995036 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:23:24 2014 + CARBON 6.0 2.0889497894 -0.1918667646 0.3198608480 + CARBON 6.0 0.8081631980 2.0788778322 -0.6613366798 + CARBON 6.0 2.8389625308 0.9365396918 -0.0024665746 + CARBON 6.0 2.1954247925 2.0762844646 -0.5019489105 + CARBON 6.0 -3.6418402273 0.9483005695 -0.0847903170 + CARBON 6.0 0.6887871991 -0.2176572573 0.1555274244 + CARBON 6.0 0.0603639126 0.9462904832 -0.3331596641 + OXYGEN 8.0 0.6048331313 -2.4627281871 1.0150429137 + OXYGEN 8.0 -1.9200182384 1.0808062679 1.6476912358 + OXYGEN 8.0 -1.3201558759 -1.5645181731 0.2043549602 + CARBON 6.0 0.0251002600 -1.4917840317 0.5071261192 + CARBON 6.0 -2.2530126898 1.0193569385 0.4701980605 + OXYGEN 8.0 -1.3237773795 1.0289727276 -0.5859729089 + HYDROGEN 1.0 -1.6569770866 -2.4435146088 0.4844690755 + HYDROGEN 1.0 2.5634511822 -1.0869080241 0.7049596122 + HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631487 + HYDROGEN 1.0 3.9151054625 0.9281230649 0.1316597803 + HYDROGEN 1.0 2.7680288879 2.9610339323 -0.7605874398 + HYDROGEN 1.0 -3.7534175423 0.0198335424 -0.6536993382 + HYDROGEN 1.0 -4.3648829722 0.9779350681 0.7306550118 + HYDROGEN 1.0 -3.8207595764 1.7804754659 -0.7731995047 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:39:57 2014 C9H8O4 -E(R-B3LYP)= -648.1465159384, E(NUC)= 778.7652109503, 12 ITERS +E(R-B3LYP)= -648.1465159384, E(NUC)= 778.7652109375, 12 ITERS $VEC - 1 1 3.38859228E-06-1.32052089E-04 3.40123291E-04 2.90150399E-04-7.59473835E-05 - 1 2-6.12262484E-03 8.65838140E-04-1.82759930E-03 7.02633807E-04-1.36136666E-05 - 1 3-1.13615773E-04 8.25124403E-05 4.50634850E-05-1.23131322E-05 1.90116355E-03 - 1 4-1.86371764E-03-6.19939115E-04 9.32962863E-05-4.06638346E-05-3.30863582E-04 - 1 5 1.78645398E-05-4.93195312E-05 2.55847574E-05 3.42315995E-03-1.87190131E-03 - 1 6-5.05700965E-04-2.61884955E-05 4.77266389E-06 5.14809101E-05-8.57548159E-05 - 1 7 2.54661266E-05-1.11701902E-05-1.99908846E-04-9.90367455E-05 9.84857895E-04 - 1 8-4.19885519E-04 1.27233436E-05 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19-2.04101447E-03 7.67822481E-03 4.90254116E-03 1.00679384E-02-9.30445761E-03 +46 20-3.44186469E-03-1.49445725E-02-2.33961841E-02-1.55679891E-02 4.94319791E-03 +46 21-1.30575910E-02-4.62624774E-04 1.15302574E-02 1.89949463E-02-1.22833106E-02 +46 22-2.96163959E-02-2.29823379E-03 2.48334735E-02-5.65944118E-03 9.44297936E-03 +46 23-2.38309475E-02-5.11475700E-02 1.02077311E-02 4.98292281E-02-2.36319311E-02 +46 24-4.01769724E-02 1.39762727E-02-9.85337345E-04 8.21556434E-03-8.31240847E-04 +46 25-5.41762040E-03-1.64027773E-03-4.50368391E-03-3.58147175E-03-5.06334014E-03 +46 26 4.83136304E-03 6.72627267E-03 7.45856273E-03 1.96199884E-02-2.50458186E-03 +46 27 9.55386250E-03 7.00167787E-03 6.38222600E-03 +47 1 2.34256668E-04 7.48920942E-04-2.15551996E-02 6.41083703E-02 1.87547626E-01 +47 2-1.07379237E-03-1.19951431E-02 4.87213015E-02 1.38546627E-01 3.23680878E-03 +47 3-4.86258346E-03 3.55551717E-02-6.54715184E-02-2.16202063E-01-3.07470651E-02 +47 4 1.34963015E-02-3.92583529E-02-1.66439980E-01-1.11263890E-04 1.29525786E-03 +47 5-3.40683234E-02 1.07390538E-01 2.79689479E-01-3.77695103E-03-2.23449978E-02 +47 6 7.73800001E-02 2.02878671E-01-1.60814777E-03 3.81324181E-03-1.65594016E-02 +47 7 2.27634969E-02 7.29946951E-02 1.73230863E-02-1.53286563E-02 1.56107668E-02 +47 8 5.26806777E-02 5.41586252E-03-6.79247978E-03-3.69613701E-02-1.06515153E-02 +47 9-3.28065005E-02-4.51704900E-02-3.96940022E-02-1.21500254E-02-2.17654879E-02 +47 10-2.61503981E-03 7.77396081E-03 7.58490058E-03-3.13757653E-02-1.23616637E-01 +47 11 7.59686745E-03 1.00254553E-02-4.14934012E-02-9.61112258E-02-3.01583604E-03 +47 12 1.27085161E-02 1.04825673E-02-1.09582093E-01-2.73080721E-01 2.59362058E-04 +47 13 4.73124605E-02-5.97500112E-02-1.68482407E-01-2.15459091E-04 9.15466804E-05 +47 14-1.94702657E-02 2.43055151E-02 4.95712427E-02 6.95283947E-03-1.46220407E-02 +47 15 2.05330964E-02 3.78974550E-02-2.96780226E-03 1.09779770E-02-1.34410127E-01 +47 16-7.19370421E-02 9.15188695E-02-1.66706843E-02-9.36295184E-02-5.66092999E-02 +47 17 6.92935982E-02-2.03399036E-03 5.20737914E-03-1.36093174E-02 1.84887488E-02 +47 18 1.45245126E-02 6.50721133E-03-9.87157292E-03 1.09407854E-02 1.30541148E-02 +47 19 1.01066512E-03-8.01504393E-04 3.79951711E-03-9.24098726E-03-1.08736735E-02 +47 20-1.65651789E-02-6.61055224E-03 2.34720337E-03 1.36219674E-03-9.82456571E-03 +47 21 2.78659787E-02 6.45433911E-02 1.01458812E-02-5.77161136E-02 4.21101860E-02 +47 22-1.91310015E-02 7.28493048E-03 3.56257789E-02 1.59954078E-02-4.16595718E-02 +47 23 3.12418095E-02 1.38840814E-01 2.21478346E-01-2.21813507E-02 1.98577649E-02 +47 24 1.09427321E-01 1.81306284E-01-4.64831828E-03-3.15315038E-03 3.74351231E-03 +47 25 1.63042959E-03 1.81563222E-04-5.50723038E-03 6.50002771E-04-7.45687463E-06 +47 26-4.99011553E-03-6.39862391E-03 1.62783404E-02 8.11359971E-03-2.84600565E-03 +47 27 1.33260806E-03 7.66696869E-03 1.22385935E-02 $END $GRAD E= -648.1465159384 GMAX= 0.0002388 GRMS= 0.0000603 -CARBON 6. -2.7852669533E-05 -1.1711063276E-04 -2.3875971646E-04 -CARBON 6. -9.0612129212E-05 -3.2309785061E-05 6.6932610265E-05 -CARBON 6. -1.4929112922E-05 1.5487132368E-04 2.6162519678E-06 -CARBON 6. 1.3146427174E-04 -1.0032661541E-04 1.2163599259E-05 -CARBON 6. 7.3841679553E-06 -5.8179619960E-06 3.0289265402E-05 -CARBON 6. 5.5118674018E-05 -6.2398888123E-05 7.6100930749E-05 -CARBON 6. -5.1108160815E-05 8.5348100789E-05 -1.4184495427E-05 -OXYGEN 8. -6.9063132005E-06 -2.6053607864E-06 -6.4670513518E-06 -OXYGEN 8. -4.6085387158E-06 1.1329753814E-04 1.3863841232E-05 -OXYGEN 8. 1.6104161828E-05 3.6432366948E-06 5.2097939441E-06 -CARBON 6. -4.6146601929E-05 4.9039380425E-05 1.0659069848E-04 -CARBON 6. 2.8671302064E-05 -1.2489038451E-04 -6.0004463025E-05 -OXYGEN 8. 1.9365654335E-05 1.6172033684E-05 2.4910052254E-05 -HYDROGEN 1. 1.1024689956E-05 -9.9094362805E-06 -3.9163692104E-05 -HYDROGEN 1. -4.1862694281E-06 1.8140547218E-05 5.8650255400E-05 -HYDROGEN 1. 2.5638426773E-05 -1.8708784261E-06 -4.2296074455E-05 -HYDROGEN 1. -3.9974587683E-06 -4.5051784496E-05 3.0458624769E-05 -HYDROGEN 1. -4.6472266235E-05 2.7567825735E-05 -9.1167420914E-06 -HYDROGEN 1. 1.2060517344E-05 2.5736564804E-05 -4.1012583609E-05 -HYDROGEN 1. 3.3315085041E-06 -8.7764275020E-06 2.8449675664E-06 -HYDROGEN 1. -1.3343864479E-05 1.7251613995E-05 2.0373930001E-05 +CARBON 6. -2.7852681820E-05 -1.1711063463E-04 -2.3875970038E-04 +CARBON 6. -9.0612147434E-05 -3.2309798704E-05 6.6932617753E-05 +CARBON 6. -1.4929117515E-05 1.5487133841E-04 2.6162396673E-06 +CARBON 6. 1.3146430254E-04 -1.0032662880E-04 1.2163605357E-05 +CARBON 6. 7.3841717952E-06 -5.8179544265E-06 3.0289279085E-05 +CARBON 6. 5.5118682734E-05 -6.2398892661E-05 7.6100929755E-05 +CARBON 6. -5.1108143761E-05 8.5348107646E-05 -1.4184523832E-05 +OXYGEN 8. -6.9063224697E-06 -2.6053540553E-06 -6.4670621900E-06 +OXYGEN 8. -4.6085616343E-06 1.1329754463E-04 1.3863836316E-05 +OXYGEN 8. 1.6104161178E-05 3.6432694157E-06 5.2098073151E-06 +CARBON 6. -4.6146586161E-05 4.9039353226E-05 1.0659070358E-04 +CARBON 6. 2.8671289599E-05 -1.2489040618E-04 -6.0004457127E-05 +OXYGEN 8. 1.9365643334E-05 1.6172051068E-05 2.4910048006E-05 +HYDROGEN 1. 1.1024696000E-05 -9.9094398467E-06 -3.9163694029E-05 +HYDROGEN 1. -4.1862643097E-06 1.8140544986E-05 5.8650251721E-05 +HYDROGEN 1. 2.5638429419E-05 -1.8708776804E-06 -4.2296074262E-05 +HYDROGEN 1. -3.9974589529E-06 -4.5051790925E-05 3.0458627751E-05 +HYDROGEN 1. -4.6472270991E-05 2.7567827294E-05 -9.1167440166E-06 +HYDROGEN 1. 1.2060521516E-05 2.5736566293E-05 -4.1012586204E-05 +HYDROGEN 1. 3.3315080493E-06 -8.7764277630E-06 2.8449675004E-06 +HYDROGEN 1. -1.3343862245E-05 1.7251612180E-05 2.0373927618E-05 $END -------------------- DATA FROM NSERCH= 37 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0889132617 -0.1917649526 0.3200617993 - CARBON 6.0 0.8083163522 2.0789338187 -0.6613502998 - CARBON 6.0 2.8390514011 0.9364781000 -0.0024941704 - CARBON 6.0 2.1955833204 2.0762283355 -0.5019972785 - CARBON 6.0 -3.6418029404 0.9480102006 -0.0847814019 - CARBON 6.0 0.6887535655 -0.2175530978 0.1555076079 - CARBON 6.0 0.0603602919 0.9464071213 -0.3332464970 - OXYGEN 8.0 0.6047041084 -2.4626579602 1.0149704204 - OXYGEN 8.0 -1.9200083175 1.0804103573 1.6477018167 - OXYGEN 8.0 -1.3203340937 -1.5642439712 0.2046305132 - CARBON 6.0 0.0250867113 -1.4917411816 0.5068396040 - CARBON 6.0 -2.2530154618 1.0191079689 0.4702167614 - OXYGEN 8.0 -1.3237378542 1.0293081519 -0.5859968381 - HYDROGEN 1.0 -1.6570467639 -2.4433635484 0.4845240715 - HYDROGEN 1.0 2.5631413616 -1.0869933758 0.7050741618 - HYDROGEN 1.0 0.2852711382 2.9489056809 -1.0403534391 - HYDROGEN 1.0 3.9151928717 0.9278586727 0.1316363020 - HYDROGEN 1.0 2.7680533515 2.9610279433 -0.7607678734 - HYDROGEN 1.0 -3.7542396951 0.0179474529 -0.6509631377 - HYDROGEN 1.0 -4.3649340077 0.9803994706 0.7304990938 - HYDROGEN 1.0 -3.8199069726 1.7783660372 -0.7755394975 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:26:23 2014 + CARBON 6.0 2.0889132615 -0.1917649523 0.3200617995 + CARBON 6.0 0.8083163524 2.0789338188 -0.6613503005 + CARBON 6.0 2.8390514011 0.9364781000 -0.0024941709 + CARBON 6.0 2.1955833205 2.0762283354 -0.5019972794 + CARBON 6.0 -3.6418029404 0.9480102025 -0.0847814013 + CARBON 6.0 0.6887535653 -0.2175530975 0.1555076079 + CARBON 6.0 0.0603602918 0.9464071217 -0.3332464973 + OXYGEN 8.0 0.6047041074 -2.4626579586 1.0149704238 + OXYGEN 8.0 -1.9200083167 1.0804103532 1.6477018170 + OXYGEN 8.0 -1.3203340932 -1.5642439720 0.2046305102 + CARBON 6.0 0.0250867110 -1.4917411810 0.5068396045 + CARBON 6.0 -2.2530154615 1.0191079680 0.4702167616 + OXYGEN 8.0 -1.3237378542 1.0293081529 -0.5859968380 + HYDROGEN 1.0 -1.6570467636 -2.4433635489 0.4845240688 + HYDROGEN 1.0 2.5631413612 -1.0869933754 0.7050741624 + HYDROGEN 1.0 0.2852711384 2.9489056810 -1.0403534400 + HYDROGEN 1.0 3.9151928717 0.9278586726 0.1316363015 + HYDROGEN 1.0 2.7680533518 2.9610279429 -0.7607678749 + HYDROGEN 1.0 -3.7542396967 0.0179474560 -0.6509631388 + HYDROGEN 1.0 -4.3649340075 0.9803994718 0.7304990946 + HYDROGEN 1.0 -3.8199069717 1.7783660405 -0.7755394953 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:42:11 2014 C9H8O4 -E(R-B3LYP)= -648.1465164289, E(NUC)= 778.7718887933, 13 ITERS +E(R-B3LYP)= -648.1465164289, E(NUC)= 778.7718888212, 13 ITERS $VEC - 1 1 3.39400416E-06-1.32065464E-04 3.40272797E-04 2.90355517E-04-7.56750768E-05 - 1 2-6.12523986E-03 8.65558151E-04-1.82868796E-03 7.03446005E-04-1.36244831E-05 - 1 3-1.13684269E-04 8.25521558E-05 4.50653010E-05-1.22862411E-05 1.90241119E-03 - 1 4-1.86538666E-03-6.20537207E-04 9.26284118E-05-4.06884993E-05-3.31065055E-04 - 1 5 1.78621278E-05-4.93831885E-05 2.54880605E-05 3.42557988E-03-1.87295640E-03 - 1 6-5.05543082E-04-2.56939062E-05 4.77489143E-06 5.15266187E-05-8.58112640E-05 - 1 7 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-1.6308142370E-05 8.3326440515E-05 -CARBON 6. -2.8812553821E-05 1.6551101813E-04 -3.6246982304E-05 -CARBON 6. 1.5737928637E-04 -1.2724664886E-04 2.9699167563E-05 -CARBON 6. 3.3597136023E-05 2.5972125412E-05 1.7269466379E-05 -CARBON 6. 5.2144209141E-05 -6.8943137749E-05 1.0037679533E-04 -CARBON 6. -8.9308962989E-05 7.9029228393E-05 -3.7498164299E-05 -OXYGEN 8. -1.3981835426E-05 2.1678688528E-06 4.6010873365E-05 -OXYGEN 8. -3.1763395765E-06 1.2823241810E-04 9.9031138733E-06 -OXYGEN 8. -7.6585865464E-06 3.0019108243E-05 5.0050816151E-05 -CARBON 6. -9.0276015390E-06 2.1268100100E-05 -1.8637468800E-05 -CARBON 6. 5.7847745070E-06 -1.8878521182E-04 -4.3983210901E-05 -OXYGEN 8. 4.2909686952E-05 4.6637590942E-05 2.2381091819E-05 -HYDROGEN 1. 1.2299743380E-05 -2.1904426276E-05 -4.5202919474E-05 -HYDROGEN 1. -2.7199973680E-05 3.5676235132E-07 5.0566111695E-05 -HYDROGEN 1. 2.3053334746E-05 -6.1148202900E-06 -5.2661579889E-05 -HYDROGEN 1. -4.0323041137E-06 -5.7973441179E-05 3.3736863329E-05 -HYDROGEN 1. -6.7907247077E-05 4.0696032540E-05 -1.4162883863E-05 -HYDROGEN 1. -4.0989781033E-07 1.5170511275E-05 -2.4655254307E-05 -HYDROGEN 1. -1.5964115143E-06 -7.0598958546E-06 1.0659413285E-07 -HYDROGEN 1. -1.3638797399E-05 1.5065710235E-05 1.8024105671E-05 +CARBON 6. 1.2155489730E-05 -7.5790727811E-05 -1.8840295301E-04 +CARBON 6. -7.2573119720E-05 -1.6308131511E-05 8.3326442433E-05 +CARBON 6. -2.8812553625E-05 1.6551100966E-04 -3.6246994424E-05 +CARBON 6. 1.5737927722E-04 -1.2724665243E-04 2.9699172808E-05 +CARBON 6. 3.3597130261E-05 2.5972134483E-05 1.7269465578E-05 +CARBON 6. 5.2144216647E-05 -6.8943145824E-05 1.0037679291E-04 +CARBON 6. -8.9309008094E-05 7.9029220500E-05 -3.7498161780E-05 +OXYGEN 8. -1.3981818295E-05 2.1678318318E-06 4.6010892845E-05 +OXYGEN 8. -3.1763294186E-06 1.2823241793E-04 9.9030184165E-06 +OXYGEN 8. -7.6586106617E-06 3.0019089907E-05 5.0050818288E-05 +CARBON 6. -9.0275952988E-06 2.1268130570E-05 -1.8637481005E-05 +CARBON 6. 5.7847930506E-06 -1.8878522964E-04 -4.3983157774E-05 +OXYGEN 8. 4.2909699372E-05 4.6637612608E-05 2.2381114280E-05 +HYDROGEN 1. 1.2299743596E-05 -2.1904419933E-05 -4.5202926204E-05 +HYDROGEN 1. -2.7199982770E-05 3.5675383816E-07 5.0566103917E-05 +HYDROGEN 1. 2.3053329401E-05 -6.1148207416E-06 -5.2661576940E-05 +HYDROGEN 1. -4.0323041698E-06 -5.7973441530E-05 3.3736865896E-05 +HYDROGEN 1. -6.7907250790E-05 4.0696033045E-05 -1.4162889013E-05 +HYDROGEN 1. -4.0990233645E-07 1.5170511509E-05 -2.4655256862E-05 +HYDROGEN 1. -1.5964124246E-06 -7.0598952127E-06 1.0659256471E-07 +HYDROGEN 1. -1.3638798977E-05 1.5065710296E-05 1.8024104118E-05 $END -------------------- DATA FROM NSERCH= 38 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888721305 -0.1916479835 0.3203524201 - CARBON 6.0 0.8084402343 2.0790442676 -0.6613921700 - CARBON 6.0 2.8390758589 0.9363900555 -0.0025195283 - CARBON 6.0 2.1956507478 2.0762256137 -0.5020623296 - CARBON 6.0 -3.6417756641 0.9479454941 -0.0847441444 - CARBON 6.0 0.6887012626 -0.2174571300 0.1554099698 - CARBON 6.0 0.0603973763 0.9464739105 -0.3333801126 - OXYGEN 8.0 0.6045677455 -2.4624952768 1.0150765485 - OXYGEN 8.0 -1.9198754969 1.0797209035 1.6477041939 - OXYGEN 8.0 -1.3205006066 -1.5640638739 0.2047969981 - CARBON 6.0 0.0250559850 -1.4917065469 0.5065682219 - CARBON 6.0 -2.2529845541 1.0189224089 0.4702424183 - OXYGEN 8.0 -1.3237134255 1.0296367649 -0.5860893106 - HYDROGEN 1.0 -1.6571731940 -2.4431552791 0.4848248062 - HYDROGEN 1.0 2.5629438874 -1.0870351620 0.7051826957 - HYDROGEN 1.0 0.2853238128 2.9489699606 -1.0404029985 - HYDROGEN 1.0 3.9152405469 0.9278712569 0.1314334650 - HYDROGEN 1.0 2.7683398161 2.9608840164 -0.7608324130 - HYDROGEN 1.0 -3.7551040473 0.0163056687 -0.6482031278 - HYDROGEN 1.0 -4.3649693248 0.9830904063 0.7303836806 - HYDROGEN 1.0 -3.8189841088 1.7765065740 -0.7778227712 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:29:23 2014 + CARBON 6.0 2.0888721305 -0.1916479834 0.3203524198 + CARBON 6.0 0.8084402348 2.0790442679 -0.6613921706 + CARBON 6.0 2.8390758592 0.9363900551 -0.0025195293 + CARBON 6.0 2.1956507483 2.0762256134 -0.5020623306 + CARBON 6.0 -3.6417756640 0.9479454951 -0.0847441441 + CARBON 6.0 0.6887012625 -0.2174571295 0.1554099697 + CARBON 6.0 0.0603973765 0.9464739110 -0.3333801128 + OXYGEN 8.0 0.6045677442 -2.4624952747 1.0150765522 + OXYGEN 8.0 -1.9198754968 1.0797208990 1.6477041945 + OXYGEN 8.0 -1.3205006062 -1.5640638740 0.2047969950 + CARBON 6.0 0.0250559845 -1.4917065460 0.5065682225 + CARBON 6.0 -2.2529845539 1.0189224077 0.4702424187 + OXYGEN 8.0 -1.3237134254 1.0296367662 -0.5860893103 + HYDROGEN 1.0 -1.6571731941 -2.4431552788 0.4848248038 + HYDROGEN 1.0 2.5629438871 -1.0870351620 0.7051826957 + HYDROGEN 1.0 0.2853238134 2.9489699610 -1.0404029989 + HYDROGEN 1.0 3.9152405472 0.9278712563 0.1314334637 + HYDROGEN 1.0 2.7683398169 2.9608840159 -0.7608324145 + HYDROGEN 1.0 -3.7551040482 0.0163056707 -0.6482031290 + HYDROGEN 1.0 -4.3649693248 0.9830904067 0.7303836808 + HYDROGEN 1.0 -3.8189841078 1.7765065762 -0.7778227696 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:44:24 2014 C9H8O4 -E(R-B3LYP)= -648.1465168843, E(NUC)= 778.7785258601, 13 ITERS +E(R-B3LYP)= -648.1465168843, E(NUC)= 778.7785258926, 13 ITERS $VEC - 1 1 3.41351153E-06-1.31987934E-04 3.40391864E-04 2.90586892E-04-7.54097164E-05 - 1 2-6.12878217E-03 8.65564165E-04-1.83066296E-03 7.05113776E-04-1.36342291E-05 - 1 3-1.13722517E-04 8.25880032E-05 4.50247114E-05-1.22565767E-05 1.90423866E-03 - 1 4-1.86667705E-03-6.21019713E-04 9.21381165E-05-4.07137985E-05-3.31279394E-04 - 1 5 1.78915174E-05-4.94508209E-05 2.53978856E-05 3.42844095E-03-1.87473703E-03 - 1 6-5.06018047E-04-2.49942371E-05 4.78674368E-06 5.16349754E-05-8.58910461E-05 - 1 7 2.54257384E-05-1.12702520E-05-1.99913795E-04-9.89840530E-05 9.86608976E-04 - 1 8-4.20196820E-04 1.26891444E-05 1.10259030E-04-2.63982618E-06-2.68051552E-05 - 1 9 8.63145406E-06-4.52749598E-04-2.93197428E-04 2.89051713E-04-5.64374319E-05 - 1 10 2.78843834E-05 1.77006622E-04-2.51528538E-04 2.63691594E-04-1.41233958E-04 - 1 11-2.20402309E-03 7.88627956E-03-5.82786252E-03 3.42740362E-03-3.50448331E-05 - 1 12-2.31401837E-04 3.60234163E-05-1.27966774E-05 2.15981212E-05 5.90330964E-03 - 1 13 1.24704708E-03-5.46422482E-03 1.92981695E-03-7.89965148E-04-7.33019939E-04 - 1 14-2.69354869E-05-1.51179918E-04 5.24345531E-05 3.77164263E-03 1.36577672E-03 - 1 15 1.80160912E-03-4.00586472E-04 2.26963502E-04 2.30127844E-04 4.99897013E-05 - 1 16-8.44364133E-05-3.09196744E-05-6.65413293E-04-1.88269169E-04 3.84640713E-04 - 1 17 3.21186030E-04 9.95153224E-01 3.01844028E-02 1.40865654E-03-1.24145860E-03 - 1 18 9.24061586E-04-2.28822544E-02-5.72019479E-03 1.19616837E-03-2.12385823E-03 - 1 19 3.75174296E-05-4.41355645E-05-1.36516271E-04 4.94384333E-05-6.22175667E-05 - 1 20 5.31705426E-03-1.31166873E-02 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1.87541199E-01 +47 2-1.29893404E-03-1.19598165E-02 4.85442327E-02 1.38623095E-01 3.25454758E-03 +47 3-4.91654534E-03 3.56554221E-02-6.54270845E-02-2.16217554E-01-3.06630937E-02 +47 4 1.35560255E-02-3.93032908E-02-1.66429072E-01-9.28744222E-05 1.22270771E-03 +47 5-3.39047240E-02 1.07533799E-01 2.79661793E-01-3.55829006E-03-2.24536118E-02 +47 6 7.74404787E-02 2.02849730E-01-1.60911139E-03 3.82567185E-03-1.66056906E-02 +47 7 2.27373286E-02 7.29340546E-02 1.71623034E-02-1.52850033E-02 1.56995912E-02 +47 8 5.26086106E-02 5.40524884E-03-6.77289883E-03-3.68934624E-02-1.06140631E-02 +47 9-3.27262351E-02-4.50758550E-02-3.97037756E-02-1.19722555E-02-2.15315959E-02 +47 10-2.61149526E-03 7.75348181E-03 7.73748896E-03-3.13120246E-02-1.23710552E-01 +47 11 7.68575067E-03 1.02881202E-02-4.13652845E-02-9.61895870E-02-3.02332299E-03 +47 12 1.27219716E-02 1.04609385E-02-1.09603118E-01-2.73057030E-01 2.18493779E-04 +47 13 4.72352864E-02-5.97958322E-02-1.68460758E-01-2.17010311E-04 9.16531302E-05 +47 14-1.93364570E-02 2.44645966E-02 4.96226962E-02 6.99316473E-03-1.45266291E-02 +47 15 2.06531308E-02 3.79322837E-02-2.96551002E-03 1.09631413E-02-1.34130908E-01 +47 16-7.22028348E-02 9.14472196E-02-1.66353244E-02-9.34487253E-02-5.68055470E-02 +47 17 6.92314922E-02-2.04150157E-03 5.22719577E-03-1.34923242E-02 1.84537969E-02 +47 18 1.45237403E-02 6.54430050E-03-9.80567198E-03 1.08846003E-02 1.30636436E-02 +47 19 1.01943652E-03-8.39564767E-04 3.77085610E-03-9.30764551E-03-1.08764951E-02 +47 20-1.64974791E-02-6.62929436E-03 2.42298688E-03 1.32940213E-03-9.82365604E-03 +47 21 2.78537830E-02 6.44731697E-02 1.02133111E-02-5.77041645E-02 4.21354817E-02 +47 22-1.90169433E-02 7.24731282E-03 3.55217966E-02 1.59837151E-02-4.16198414E-02 +47 23 3.13157728E-02 1.38956703E-01 2.21503546E-01-2.22369545E-02 1.99294630E-02 +47 24 1.09527872E-01 1.81305656E-01-4.67768145E-03-3.21250076E-03 3.70918018E-03 +47 25 1.54787618E-03 1.81809459E-04-5.48892805E-03 7.13738513E-04 1.31989666E-04 +47 26-5.04185055E-03-6.49734240E-03 1.62285567E-02 8.27874559E-03-2.87692035E-03 +47 27 1.14827272E-03 7.71994472E-03 1.22046001E-02 $END $GRAD E= -648.1465168843 GMAX= 0.0002208 GRMS= 0.0000571 -CARBON 6. 4.7024268514E-05 -2.4841861605E-05 -1.0492071297E-04 -CARBON 6. -2.4075404762E-05 1.4800062142E-05 8.6742082188E-05 -CARBON 6. -2.7142489085E-05 9.1480779607E-05 -4.8865971425E-05 -CARBON 6. 1.0713822234E-04 -9.5959059237E-05 1.9615807940E-05 -CARBON 6. 4.1767481332E-05 5.3068088122E-05 -4.3048345357E-06 -CARBON 6. 2.2188276222E-05 -3.6356446295E-05 8.7952914815E-05 -CARBON 6. -8.0542577002E-05 2.4979856769E-05 -3.3729643968E-05 -OXYGEN 8. -1.9635205584E-05 1.2167387410E-05 9.3524846302E-05 -OXYGEN 8. 5.4128866375E-07 1.2943358619E-04 -2.3637363846E-06 -OXYGEN 8. -3.7786821053E-05 4.4447760332E-05 8.8207394842E-05 -CARBON 6. 2.9688214269E-05 -2.0227679839E-05 -1.3226287867E-04 -CARBON 6. -1.6628087989E-05 -2.2083244550E-04 -2.9382368056E-06 -OXYGEN 8. 4.6526386025E-05 7.2375378266E-05 4.7343807204E-07 -HYDROGEN 1. 1.5144362394E-05 -2.2428423190E-05 -4.6844500806E-05 -HYDROGEN 1. -3.5749779387E-05 -1.0927969824E-05 3.2488266320E-05 -HYDROGEN 1. 1.2656054748E-05 -1.3379907109E-05 -5.4803011133E-05 -HYDROGEN 1. -2.3619449358E-06 -4.0972789638E-05 2.2003667055E-05 -HYDROGEN 1. -5.4402433188E-05 3.4006819003E-05 -7.5060245783E-06 -HYDROGEN 1. -9.2401833751E-06 4.3115506040E-06 -6.5506444773E-06 -HYDROGEN 1. -5.2208988616E-06 -8.4328285795E-06 -1.9627907716E-06 -HYDROGEN 1. -9.8887161857E-06 1.3288149964E-05 1.6044581124E-05 +CARBON 6. 4.7024288276E-05 -2.4841839815E-05 -1.0492068848E-04 +CARBON 6. -2.4075367376E-05 1.4800071622E-05 8.6742084607E-05 +CARBON 6. -2.7142500907E-05 9.1480747366E-05 -4.8865970950E-05 +CARBON 6. 1.0713820330E-04 -9.5959045473E-05 1.9615804634E-05 +CARBON 6. 4.1767483413E-05 5.3068095806E-05 -4.3048302946E-06 +CARBON 6. 2.2188265210E-05 -3.6356445027E-05 8.7952887759E-05 +CARBON 6. -8.0542569027E-05 2.4979830395E-05 -3.3729638543E-05 +OXYGEN 8. -1.9635211825E-05 1.2167429007E-05 9.3524834726E-05 +OXYGEN 8. 5.4127698419E-07 1.2943358999E-04 -2.3637029214E-06 +OXYGEN 8. -3.7786828655E-05 4.4447767193E-05 8.8207387072E-05 +CARBON 6. 2.9688223778E-05 -2.0227702264E-05 -1.3226285748E-04 +CARBON 6. -1.6628102247E-05 -2.2083247406E-04 -2.9382425981E-06 +OXYGEN 8. 4.6526378290E-05 7.2375381511E-05 4.7340157381E-07 +HYDROGEN 1. 1.5144369962E-05 -2.2428412031E-05 -4.6844502436E-05 +HYDROGEN 1. -3.5749785580E-05 -1.0927980518E-05 3.2488259849E-05 +HYDROGEN 1. 1.2656044644E-05 -1.3379910224E-05 -5.4803005860E-05 +HYDROGEN 1. -2.3619449531E-06 -4.0972784712E-05 2.2003662646E-05 +HYDROGEN 1. -5.4402428107E-05 3.4006816298E-05 -7.5060238279E-06 +HYDROGEN 1. -9.2401825625E-06 4.3115503307E-06 -6.5506438682E-06 +HYDROGEN 1. -5.2209007747E-06 -8.4328269162E-06 -1.9627917690E-06 +HYDROGEN 1. -9.8887139045E-06 1.3288151002E-05 1.6044581147E-05 $END -------------------- DATA FROM NSERCH= 39 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888149374 -0.1915420199 0.3206533010 - CARBON 6.0 0.8085025930 2.0791518543 -0.6614961003 - CARBON 6.0 2.8390302999 0.9363299378 -0.0025114507 - CARBON 6.0 2.1956355258 2.0762601433 -0.5021550742 - CARBON 6.0 -3.6417484475 0.9480315799 -0.0846540664 - CARBON 6.0 0.6886389051 -0.2173842074 0.1553227036 - CARBON 6.0 0.0604625792 0.9464985767 -0.3335120071 - OXYGEN 8.0 0.6044264574 -2.4623170235 1.0152790271 - OXYGEN 8.0 -1.9196514873 1.0789936926 1.6477083777 - OXYGEN 8.0 -1.3205938528 -1.5640306639 0.2047293831 - CARBON 6.0 0.0249816760 -1.4916585205 0.5064638972 - CARBON 6.0 -2.2529040365 1.0188936941 0.4702654304 - OXYGEN 8.0 -1.3237061591 1.0298550401 -0.5861961152 - HYDROGEN 1.0 -1.6573280566 -2.4430004620 0.4850786517 - HYDROGEN 1.0 2.5629284846 -1.0869665623 0.7053250072 - HYDROGEN 1.0 0.2852413776 2.9490342967 -1.0403972184 - HYDROGEN 1.0 3.9152252379 0.9281007895 0.1312156672 - HYDROGEN 1.0 2.7687640012 2.9606551511 -0.7608476866 - HYDROGEN 1.0 -3.7556655228 0.0152566837 -0.6461506141 - HYDROGEN 1.0 -4.3649343862 0.9851391987 0.7304020835 - HYDROGEN 1.0 -3.8183317004 1.7752844946 -0.7794060698 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:32:22 2014 + CARBON 6.0 2.0888149375 -0.1915420199 0.3206533009 + CARBON 6.0 0.8085025931 2.0791518544 -0.6614961004 + CARBON 6.0 2.8390302999 0.9363299378 -0.0025114509 + CARBON 6.0 2.1956355259 2.0762601433 -0.5021550743 + CARBON 6.0 -3.6417484474 0.9480315799 -0.0846540664 + CARBON 6.0 0.6886389051 -0.2173842073 0.1553227035 + CARBON 6.0 0.0604625793 0.9464985768 -0.3335120071 + OXYGEN 8.0 0.6044264571 -2.4623170232 1.0152790278 + OXYGEN 8.0 -1.9196514872 1.0789936920 1.6477083778 + OXYGEN 8.0 -1.3205938528 -1.5640306638 0.2047293825 + CARBON 6.0 0.0249816759 -1.4916585203 0.5064638973 + CARBON 6.0 -2.2529040365 1.0188936938 0.4702654305 + OXYGEN 8.0 -1.3237061591 1.0298550403 -0.5861961151 + HYDROGEN 1.0 -1.6573280567 -2.4430004618 0.4850786513 + HYDROGEN 1.0 2.5629284846 -1.0869665623 0.7053250071 + HYDROGEN 1.0 0.2852413776 2.9490342968 -1.0403972183 + HYDROGEN 1.0 3.9152252380 0.9281007895 0.1312156668 + HYDROGEN 1.0 2.7687640014 2.9606551510 -0.7608476868 + HYDROGEN 1.0 -3.7556655228 0.0152566838 -0.6461506145 + HYDROGEN 1.0 -4.3649343862 0.9851391983 0.7304020835 + HYDROGEN 1.0 -3.8183317003 1.7752844948 -0.7794060695 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:46:38 2014 C9H8O4 -E(R-B3LYP)= -648.1465172062, E(NUC)= 778.7848442847, 13 ITERS +E(R-B3LYP)= -648.1465172062, E(NUC)= 778.7848442933, 13 ITERS $VEC - 1 1 3.43458415E-06-1.31876818E-04 3.40422406E-04 2.90723762E-04-7.52879700E-05 - 1 2-6.13122787E-03 8.65823280E-04-1.83216355E-03 7.06747220E-04-1.36377679E-05 + 1 1 3.43458415E-06-1.31876817E-04 3.40422406E-04 2.90723762E-04-7.52879701E-05 + 1 2-6.13122787E-03 8.65823279E-04-1.83216355E-03 7.06747220E-04-1.36377679E-05 1 3-1.13710000E-04 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2-1.37182750E-03-1.19594351E-02 4.84617457E-02 1.38659074E-01 3.25441003E-03 +47 3-4.92129817E-03 3.56806496E-02-6.53612464E-02-2.16157428E-01-3.06035772E-02 +47 4 1.35762603E-02-3.92904593E-02-1.66372196E-01-8.72900105E-05 1.19567751E-03 +47 5-3.38336902E-02 1.07631822E-01 2.79676016E-01-3.44270497E-03-2.25010723E-02 47 6 7.74886251E-02 2.02855585E-01-1.60754507E-03 3.82700943E-03-1.66302923E-02 -47 7 2.27407695E-02 7.29587608E-02 1.70837650E-02-1.52710459E-02 1.57565505E-02 -47 8 5.26215986E-02 5.40107633E-03-6.76563355E-03-3.68804104E-02-1.06021508E-02 +47 7 2.27407695E-02 7.29587609E-02 1.70837650E-02-1.52710459E-02 1.57565505E-02 +47 8 5.26215986E-02 5.40107632E-03-6.76563354E-03-3.68804104E-02-1.06021508E-02 47 9-3.26941129E-02-4.50429910E-02-3.97211635E-02-1.19136392E-02-2.14364943E-02 -47 10-2.61403483E-03 7.75583290E-03 7.82280406E-03-3.13185253E-02-1.23793083E-01 -47 11 7.74182541E-03 1.03970239E-02-4.13265177E-02-9.62517749E-02-3.02406792E-03 -47 12 1.27196513E-02 1.04499321E-02-1.09623247E-01-2.73071607E-01 1.93476317E-04 -47 13 4.71978609E-02-5.98142970E-02-1.68464202E-01-2.17281279E-04 9.15309601E-05 -47 14-1.92923837E-02 2.45350445E-02 4.96550352E-02 7.00217254E-03-1.44953335E-02 -47 15 2.07047277E-02 3.79557388E-02-2.96680731E-03 1.09600247E-02-1.34001966E-01 -47 16-7.22866608E-02 9.13807932E-02-1.65879941E-02-9.33702719E-02-5.68747548E-02 -47 17 6.91720760E-02-2.04322003E-03 5.23078748E-03-1.34506055E-02 1.84518310E-02 -47 18 1.45367776E-02 6.56111550E-03-9.77495117E-03 1.08755082E-02 1.30779230E-02 -47 19 1.02561207E-03-8.60098925E-04 3.75861164E-03-9.34194835E-03-1.08713006E-02 -47 20-1.64843258E-02-6.62421896E-03 2.44570300E-03 1.32252890E-03-9.82495403E-03 -47 21 2.78534022E-02 6.44578618E-02 1.02451192E-02-5.77058181E-02 4.21434574E-02 +47 10-2.61403484E-03 7.75583291E-03 7.82280406E-03-3.13185253E-02-1.23793083E-01 +47 11 7.74182545E-03 1.03970239E-02-4.13265177E-02-9.62517749E-02-3.02406792E-03 +47 12 1.27196513E-02 1.04499321E-02-1.09623247E-01-2.73071607E-01 1.93476323E-04 +47 13 4.71978609E-02-5.98142970E-02-1.68464202E-01-2.17281279E-04 9.15309588E-05 +47 14-1.92923837E-02 2.45350446E-02 4.96550352E-02 7.00217255E-03-1.44953335E-02 +47 15 2.07047277E-02 3.79557388E-02-2.96680731E-03 1.09600246E-02-1.34001966E-01 +47 16-7.22866609E-02 9.13807932E-02-1.65879941E-02-9.33702719E-02-5.68747549E-02 +47 17 6.91720760E-02-2.04322003E-03 5.23078747E-03-1.34506055E-02 1.84518310E-02 +47 18 1.45367775E-02 6.56111549E-03-9.77495118E-03 1.08755082E-02 1.30779230E-02 +47 19 1.02561207E-03-8.60098929E-04 3.75861164E-03-9.34194836E-03-1.08713006E-02 +47 20-1.64843258E-02-6.62421897E-03 2.44570301E-03 1.32252889E-03-9.82495403E-03 +47 21 2.78534022E-02 6.44578618E-02 1.02451192E-02-5.77058180E-02 4.21434574E-02 47 22-1.89642693E-02 7.23529532E-03 3.54425607E-02 1.59820322E-02-4.16092569E-02 -47 23 3.13569285E-02 1.38959986E-01 2.21476221E-01-2.22874928E-02 1.99797526E-02 -47 24 1.09536687E-01 1.81268732E-01-4.68455721E-03-3.22612602E-03 3.68649864E-03 -47 25 1.49660838E-03 1.82201437E-04-5.47590139E-03 7.41953426E-04 1.90963684E-04 -47 26-5.07450975E-03-6.55169992E-03 1.62099774E-02 8.33452509E-03-2.88253135E-03 -47 27 1.08264435E-03 7.73732404E-03 1.21942612E-02 +47 23 3.13569285E-02 1.38959987E-01 2.21476221E-01-2.22874928E-02 1.99797526E-02 +47 24 1.09536687E-01 1.81268732E-01-4.68455721E-03-3.22612601E-03 3.68649864E-03 +47 25 1.49660837E-03 1.82201435E-04-5.47590138E-03 7.41953431E-04 1.90963692E-04 +47 26-5.07450976E-03-6.55169993E-03 1.62099774E-02 8.33452509E-03-2.88253135E-03 +47 27 1.08264433E-03 7.73732403E-03 1.21942612E-02 $END $GRAD E= -648.1465172062 GMAX= 0.0001997 GRMS= 0.0000495 -CARBON 6. 5.0499039533E-05 7.8761562339E-06 -2.7142968758E-05 -CARBON 6. 1.9980946634E-05 3.9360818576E-05 7.8250960931E-05 -CARBON 6. -1.0103747027E-05 -1.4449263474E-05 -3.6495287688E-05 -CARBON 6. 1.8537957898E-05 -3.0340084461E-05 -8.5666317020E-06 -CARBON 6. 2.8192346678E-05 6.0484690657E-05 -2.2549363590E-05 -CARBON 6. -1.3124121173E-05 9.6408565496E-06 4.7318317611E-05 -CARBON 6. -3.2404132454E-05 -3.6751293720E-05 -1.3323947215E-05 -OXYGEN 8. -2.6598987743E-05 2.3074582936E-05 1.0694169262E-04 -OXYGEN 8. 3.6644604664E-06 1.1249473429E-04 -1.2885687029E-05 -OXYGEN 8. -4.6897627118E-05 4.7759196786E-05 1.0001092276E-04 -CARBON 6. 4.8537459057E-05 -5.0068342081E-05 -1.7103772940E-04 -CARBON 6. -2.1410466947E-05 -1.9970584415E-04 3.2360988624E-05 -OXYGEN 8. 2.8083516782E-05 7.7865457284E-05 -2.1985614244E-05 -HYDROGEN 1. 1.0869964046E-05 -2.4006140396E-05 -4.1439050338E-05 -HYDROGEN 1. -2.4035373427E-05 -9.3411931952E-06 1.2635380235E-05 -HYDROGEN 1. 1.8985737148E-06 -1.9069082370E-05 -4.8607795512E-05 -HYDROGEN 1. 3.3979468398E-08 -7.1952742614E-06 3.3479307682E-06 -HYDROGEN 1. -1.6523597791E-05 1.2863627278E-05 6.1867888799E-06 -HYDROGEN 1. -1.0433743796E-05 -1.9614317048E-06 4.9827602589E-06 -HYDROGEN 1. -4.9409172417E-06 -9.8847259138E-06 -1.8007867586E-06 -HYDROGEN 1. -3.8255176899E-06 1.1352565467E-05 1.3799115815E-05 +CARBON 6. 5.0499054100E-05 7.8761655782E-06 -2.7142960348E-05 +CARBON 6. 1.9980961881E-05 3.9360826676E-05 7.8250955551E-05 +CARBON 6. -1.0103737095E-05 -1.4449286452E-05 -3.6495279374E-05 +CARBON 6. 1.8537930831E-05 -3.0340071962E-05 -8.5666378325E-06 +CARBON 6. 2.8192339621E-05 6.0484688683E-05 -2.2549367895E-05 +CARBON 6. -1.3124133789E-05 9.6408716137E-06 4.7318293277E-05 +CARBON 6. -3.2404123265E-05 -3.6751305207E-05 -1.3323942368E-05 +OXYGEN 8. -2.6598969681E-05 2.3074534323E-05 1.0694171082E-04 +OXYGEN 8. 3.6644431853E-06 1.1249473388E-04 -1.2885753693E-05 +OXYGEN 8. -4.6897634820E-05 4.7759197729E-05 1.0001091399E-04 +CARBON 6. 4.8537440161E-05 -5.0068306972E-05 -1.7103772365E-04 +CARBON 6. -2.1410446056E-05 -1.9970585308E-04 3.2361048170E-05 +OXYGEN 8. 2.8083514784E-05 7.7865456209E-05 -2.1985598857E-05 +HYDROGEN 1. 1.0869958276E-05 -2.4006142673E-05 -4.1439049443E-05 +HYDROGEN 1. -2.4035378762E-05 -9.3411927224E-06 1.2635376337E-05 +HYDROGEN 1. 1.8985673274E-06 -1.9069083491E-05 -4.8607792699E-05 +HYDROGEN 1. 3.3980735065E-08 -7.1952668430E-06 3.3479259000E-06 +HYDROGEN 1. -1.6523591915E-05 1.2863623075E-05 6.1867920424E-06 +HYDROGEN 1. -1.0433745216E-05 -1.9614322529E-06 4.9827595824E-06 +HYDROGEN 1. -4.9409167683E-06 -9.8847245125E-06 -1.8007880396E-06 +HYDROGEN 1. -3.8255184921E-06 1.1352567009E-05 1.3799117342E-05 $END -------------------- DATA FROM NSERCH= 40 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0887324952 -0.1914517114 0.3209322439 - CARBON 6.0 0.8085347113 2.0792053235 -0.6616722683 - CARBON 6.0 2.8389606391 0.9363096228 -0.0024580203 - CARBON 6.0 2.1956150499 2.0762747346 -0.5022832469 - CARBON 6.0 -3.6417220400 0.9481294146 -0.0845383188 - CARBON 6.0 0.6885728089 -0.2173209981 0.1553100153 - CARBON 6.0 0.0605207528 0.9465227373 -0.3336173994 - OXYGEN 8.0 0.6043211271 -2.4621882501 1.0154184349 - OXYGEN 8.0 -1.9194346076 1.0783665075 1.6477195698 - OXYGEN 8.0 -1.3206255593 -1.5640553575 0.2045368254 - CARBON 6.0 0.0248774616 -1.4915808999 0.5065299893 - CARBON 6.0 -2.2528081940 1.0189948040 0.4702758738 - OXYGEN 8.0 -1.3237103674 1.0299894972 -0.5862683757 - HYDROGEN 1.0 -1.6574607070 -2.4428812002 0.4851919845 - HYDROGEN 1.0 2.5629826418 -1.0868229389 0.7055410476 - HYDROGEN 1.0 0.2851764004 2.9490777384 -1.0404519676 - HYDROGEN 1.0 3.9151733736 0.9283177674 0.1311360181 - HYDROGEN 1.0 2.7691373037 2.9604225930 -0.7609411414 - HYDROGEN 1.0 -3.7558831525 0.0146526920 -0.6448400961 - HYDROGEN 1.0 -4.3648541082 0.9863859981 0.7305131084 - HYDROGEN 1.0 -3.8180206655 1.7745419684 -0.7803337038 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:35:21 2014 + CARBON 6.0 2.0887324952 -0.1914517114 0.3209322440 + CARBON 6.0 0.8085347112 2.0792053235 -0.6616722681 + CARBON 6.0 2.8389606391 0.9363096228 -0.0024580201 + CARBON 6.0 2.1956150498 2.0762747347 -0.5022832466 + CARBON 6.0 -3.6417220400 0.9481294140 -0.0845383188 + CARBON 6.0 0.6885728089 -0.2173209982 0.1553100153 + CARBON 6.0 0.0605207528 0.9465227372 -0.3336173994 + OXYGEN 8.0 0.6043211273 -2.4621882505 1.0154184339 + OXYGEN 8.0 -1.9194346075 1.0783665087 1.6477195697 + OXYGEN 8.0 -1.3206255594 -1.5640553574 0.2045368261 + CARBON 6.0 0.0248774617 -1.4915809000 0.5065299891 + CARBON 6.0 -2.2528081940 1.0189948042 0.4702758737 + OXYGEN 8.0 -1.3237103674 1.0299894969 -0.5862683758 + HYDROGEN 1.0 -1.6574607071 -2.4428812002 0.4851919851 + HYDROGEN 1.0 2.5629826418 -1.0868229390 0.7055410476 + HYDROGEN 1.0 0.2851764003 2.9490777384 -1.0404519674 + HYDROGEN 1.0 3.9151733736 0.9283177676 0.1311360184 + HYDROGEN 1.0 2.7691373037 2.9604225931 -0.7609411409 + HYDROGEN 1.0 -3.7558831521 0.0146526911 -0.6448400956 + HYDROGEN 1.0 -4.3648541082 0.9863859977 0.7305131084 + HYDROGEN 1.0 -3.8180206658 1.7745419674 -0.7803337042 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:48:51 2014 C9H8O4 -E(R-B3LYP)= -648.1465174255, E(NUC)= 778.7915574340, 13 ITERS +E(R-B3LYP)= -648.1465174255, E(NUC)= 778.7915574335, 13 ITERS $VEC - 1 1 3.44487623E-06-1.31814410E-04 3.40388893E-04 2.90747487E-04-7.53028249E-05 - 1 2-6.13200075E-03 8.66088053E-04-1.83279841E-03 7.07918979E-04-1.36377805E-05 - 1 3-1.13682061E-04 8.25927081E-05 4.49158438E-05-1.22383210E-05 1.90646272E-03 - 1 4-1.86697532E-03-6.20863082E-04 9.22297177E-05-4.07285330E-05-3.31427032E-04 - 1 5 1.79754570E-05-4.94817039E-05 2.53657583E-05 3.43038340E-03-1.87695422E-03 - 1 6-5.07089350E-04-2.42672840E-05 4.81041401E-06 5.18110934E-05-8.59784784E-05 - 1 7 2.54761309E-05-1.13345465E-05-2.00396091E-04-9.75014956E-05 9.86678912E-04 - 1 8-4.20282271E-04 1.26612154E-05 1.09952561E-04-2.60914398E-06-2.66804402E-05 - 1 9 8.68999171E-06-4.50641904E-04-2.92685706E-04 2.88676979E-04-5.69445212E-05 + 1 1 3.44487624E-06-1.31814410E-04 3.40388893E-04 2.90747487E-04-7.53028248E-05 + 1 2-6.13200075E-03 8.66088054E-04-1.83279841E-03 7.07918980E-04-1.36377805E-05 + 1 3-1.13682061E-04 8.25927081E-05 4.49158438E-05-1.22383209E-05 1.90646272E-03 + 1 4-1.86697532E-03-6.20863083E-04 9.22297171E-05-4.07285330E-05-3.31427032E-04 + 1 5 1.79754570E-05-4.94817040E-05 2.53657583E-05 3.43038340E-03-1.87695422E-03 + 1 6-5.07089350E-04-2.42672844E-05 4.81041401E-06 5.18110934E-05-8.59784784E-05 + 1 7 2.54761309E-05-1.13345465E-05-2.00396092E-04-9.75014956E-05 9.86678913E-04 + 1 8-4.20282270E-04 1.26612154E-05 1.09952561E-04-2.60914405E-06-2.66804402E-05 + 1 9 8.68999171E-06-4.50641905E-04-2.92685707E-04 2.88676979E-04-5.69445215E-05 1 10 2.78992162E-05 1.77069559E-04-2.51509113E-04 2.63600809E-04-1.41394230E-04 - 1 11-2.20642439E-03 7.88764374E-03-5.82925853E-03 3.43112539E-03-3.50207656E-05 - 1 12-2.31075839E-04 3.57705172E-05-1.27230354E-05 2.15603215E-05 5.90632677E-03 + 1 11-2.20642439E-03 7.88764374E-03-5.82925853E-03 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2.21435048E-01-2.23259379E-02 2.00272126E-02 -47 24 1.09532721E-01 1.81223125E-01-4.68506214E-03-3.22692527E-03 3.67155928E-03 -47 25 1.46506108E-03 1.81969227E-04-5.46641884E-03 7.55250168E-04 2.17648300E-04 -47 26-5.09790816E-03-6.58747188E-03 1.61993849E-02 8.36636019E-03-2.88641385E-03 -47 27 1.04068600E-03 7.74909508E-03 1.21935179E-02 +47 24 1.09532721E-01 1.81223125E-01-4.68506215E-03-3.22692529E-03 3.67155927E-03 +47 25 1.46506108E-03 1.81969228E-04-5.46641884E-03 7.55250167E-04 2.17648296E-04 +47 26-5.09790816E-03-6.58747187E-03 1.61993848E-02 8.36636019E-03-2.88641385E-03 +47 27 1.04068602E-03 7.74909510E-03 1.21935179E-02 $END $GRAD E= -648.1465174255 GMAX= 0.0001394 GRMS= 0.0000430 -CARBON 6. 2.5926135279E-05 1.6532892809E-05 2.4695644069E-05 -CARBON 6. 3.7810626489E-05 4.5215679736E-05 6.3919121049E-05 -CARBON 6. 9.4292274178E-06 -8.8653690637E-05 -1.8883081386E-05 -CARBON 6. -4.9839293367E-05 2.4849394842E-05 -3.3196129953E-05 -CARBON 6. 6.3185982595E-06 4.9761510862E-05 -2.9156399648E-05 -CARBON 6. -3.2458049554E-05 3.7292298839E-05 3.5815257135E-06 -CARBON 6. 1.8219227564E-05 -6.9567726105E-05 2.6759272030E-06 -OXYGEN 8. -2.6785349232E-05 2.8057016317E-05 8.9861392562E-05 -OXYGEN 8. 4.8171196689E-06 8.2948850979E-05 -1.6198840495E-05 -OXYGEN 8. -4.1233231502E-05 3.6194611110E-05 8.9693524780E-05 -CARBON 6. 4.0808892260E-05 -5.8212256210E-05 -1.3895540780E-04 -CARBON 6. -1.0854469337E-05 -1.3938850448E-04 4.2511021655E-05 -OXYGEN 8. 2.9512988799E-06 6.3926347566E-05 -2.9701925308E-05 -HYDROGEN 1. 8.9017842531E-06 -1.5712729310E-05 -3.5495192949E-05 -HYDROGEN 1. -3.2987273346E-06 -1.5529665212E-06 -2.3443787985E-06 -HYDROGEN 1. -3.9860478763E-06 -2.0213029324E-05 -3.8245222602E-05 -HYDROGEN 1. 1.6242465897E-06 1.9815084317E-05 -1.1062696991E-05 -HYDROGEN 1. 1.8558395525E-05 -7.3671370744E-06 1.7586197523E-05 -HYDROGEN 1. -6.1015675319E-06 -3.2447976322E-06 8.2472802854E-06 -HYDROGEN 1. -2.0486897647E-06 -9.3643413185E-06 -1.5931571009E-07 -HYDROGEN 1. 1.2398751860E-06 8.6834984040E-06 1.0626957379E-05 +CARBON 6. 2.5926137191E-05 1.6532896309E-05 2.4695649532E-05 +CARBON 6. 3.7810637635E-05 4.5215687488E-05 6.3919115111E-05 +CARBON 6. 9.4292318701E-06 -8.8653713605E-05 -1.8883072414E-05 +CARBON 6. -4.9839310166E-05 2.4849406518E-05 -3.3196134687E-05 +CARBON 6. 6.3186000889E-06 4.9761504413E-05 -2.9156410831E-05 +CARBON 6. -3.2458057677E-05 3.7292300171E-05 3.5815179770E-06 +CARBON 6. 1.8219228758E-05 -6.9567739184E-05 2.6759316348E-06 +OXYGEN 8. -2.6785361929E-05 2.8057041784E-05 8.9861374840E-05 +OXYGEN 8. 4.8171315997E-06 8.2948848809E-05 -1.6198793513E-05 +OXYGEN 8. -4.1233225090E-05 3.6194617222E-05 8.9693523718E-05 +CARBON 6. 4.0808894287E-05 -5.8212271262E-05 -1.3895539263E-04 +CARBON 6. -1.0854477272E-05 -1.3938849873E-04 4.2510988610E-05 +OXYGEN 8. 2.9512961620E-06 6.3926344131E-05 -2.9701927169E-05 +HYDROGEN 1. 8.9017819534E-06 -1.5712733303E-05 -3.5495191405E-05 +HYDROGEN 1. -3.2987243241E-06 -1.5529671874E-06 -2.3443793898E-06 +HYDROGEN 1. -3.9860506449E-06 -2.0213031685E-05 -3.8245220434E-05 +HYDROGEN 1. 1.6242462854E-06 1.9815092660E-05 -1.1062701483E-05 +HYDROGEN 1. 1.8558405310E-05 -7.3671415201E-06 1.7586201567E-05 +HYDROGEN 1. -6.1015670548E-06 -3.2447978898E-06 8.2472823003E-06 +HYDROGEN 1. -2.0486901311E-06 -9.3643411089E-06 -1.5931496735E-07 +HYDROGEN 1. 1.2398745737E-06 8.6834991550E-06 1.0626959873E-05 $END -------------------- DATA FROM NSERCH= 41 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 - CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 - CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 - CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 - CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 - CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 - CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 - OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 - OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 - OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 - CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 - CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 - OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 - HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 - HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 - HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 - HYDROGEN 1.0 3.9151092654 0.9284356892 0.1312606987 - HYDROGEN 1.0 2.7693548244 2.9602441732 -0.7611681095 - HYDROGEN 1.0 -3.7559040038 0.0141887972 -0.6438564752 - HYDROGEN 1.0 -4.3647545607 0.9872023825 0.7306687400 - HYDROGEN 1.0 -3.8179246641 1.7739376775 -0.7809768136 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 17:38:18 2014 + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207733 + CARBON 6.0 0.8085621518 2.0791878887 -0.6619244052 + CARBON 6.0 2.8388976223 0.9363421533 -0.0023433436 + CARBON 6.0 2.1956250522 2.0762522730 -0.5024423499 + CARBON 6.0 -3.6416920912 0.9481793640 -0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 + HYDROGEN 1.0 3.9151092651 0.9284356898 0.1312606997 + HYDROGEN 1.0 2.7693548238 2.9602441735 -0.7611681085 + HYDROGEN 1.0 -3.7559040037 0.0141887965 -0.6438564741 + HYDROGEN 1.0 -4.3647545606 0.9872023830 0.7306687402 + HYDROGEN 1.0 -3.8179246646 1.7739376767 -0.7809768143 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 15:51:03 2014 C9H8O4 -E(R-B3LYP)= -648.1465175955, E(NUC)= 778.7985564728, 12 ITERS +E(R-B3LYP)= -648.1465175955, E(NUC)= 778.7985564489, 12 ITERS $VEC - 1 1 3.44441133E-06-1.31812683E-04 3.40337097E-04 2.90704679E-04-7.53807874E-05 - 1 2-6.13154362E-03 8.66256301E-04-1.83252619E-03 7.08629261E-04-1.36372206E-05 - 1 3-1.13665549E-04 8.25735184E-05 4.48899123E-05-1.22467122E-05 1.90672379E-03 - 1 4-1.86677828E-03-6.20583033E-04 9.25484639E-05-4.07240974E-05-3.31397182E-04 - 1 5 1.79901593E-05-4.94619757E-05 2.53939725E-05 3.42986767E-03-1.87699869E-03 - 1 6-5.07073260E-04-2.43692290E-05 4.81399459E-06 5.18338594E-05-8.59768435E-05 - 1 7 2.54948097E-05-1.13414950E-05-2.00556257E-04-9.71751753E-05 9.86395538E-04 - 1 8-4.20477925E-04 1.26562428E-05 1.09874612E-04-2.62033587E-06-2.66205170E-05 - 1 9 8.68987666E-06-4.50305383E-04-2.92650625E-04 2.88475157E-04-5.71462072E-05 - 1 10 2.78885040E-05 1.76946165E-04-2.51389939E-04 2.63545968E-04-1.41559916E-04 - 1 11-2.20586010E-03 7.88641672E-03-5.82875291E-03 3.43333286E-03-3.50131587E-05 - 1 12-2.30983126E-04 3.57052770E-05-1.26703821E-05 2.16363450E-05 5.90610064E-03 - 1 13 1.24701039E-03-5.46696969E-03 1.93093577E-03-7.90140344E-04-7.33163721E-04 - 1 14-2.69137454E-05-1.51169080E-04 5.23810002E-05 3.77277801E-03 1.36561341E-03 - 1 15 1.80213913E-03-3.99942650E-04 2.27996841E-04 2.31381745E-04 5.00564089E-05 - 1 16-8.44196478E-05-3.10167835E-05-6.70979128E-04-1.88435373E-04 3.84960866E-04 - 1 17 3.23293132E-04 9.95153243E-01 3.01848118E-02 1.40805916E-03-1.24048593E-03 - 1 18 9.26299652E-04-2.28839744E-02-5.71939043E-03 1.19382825E-03-2.12880959E-03 - 1 19 3.75416015E-05-4.40422163E-05-1.36503006E-04 4.94149359E-05-6.21856893E-05 - 1 20 5.31650331E-03-1.31175087E-02 4.86175479E-04-3.09405481E-03-1.76055379E-05 - 1 21-2.82807652E-04-2.79484429E-05 1.60953781E-04 7.00494527E-05 1.51166100E-03 - 1 22 3.30767335E-04-5.77288651E-04-2.87420382E-04-4.65473118E-04 5.64635440E-05 - 1 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1.35788517E-02-3.92780406E-02-1.66315137E-01-8.78782415E-05 1.18732421E-03 +47 5-3.38163993E-02 1.07806145E-01 2.79672451E-01-3.33909211E-03-2.25428115E-02 +47 6 7.75909122E-02 2.02853740E-01-1.60506331E-03 3.82435070E-03-1.66545062E-02 +47 7 2.27654225E-02 7.30183527E-02 1.70451002E-02-1.52781214E-02 1.58184873E-02 +47 8 5.26602330E-02 5.39683553E-03-6.76006537E-03-3.68754359E-02-1.06063571E-02 +47 9-3.26650877E-02-4.50221869E-02-3.97524455E-02-1.18797100E-02-2.13246632E-02 +47 10-2.61880713E-03 7.76599125E-03 7.90983379E-03-3.13512625E-02-1.23826375E-01 +47 11 7.77987542E-03 1.04280536E-02-4.13335303E-02-9.62782595E-02-3.02098007E-03 +47 12 1.27018115E-02 1.04129310E-02-1.09710104E-01-2.73094944E-01 1.77784604E-04 +47 13 4.71837877E-02-5.98647251E-02-1.68471674E-01-2.16909000E-04 9.30457509E-05 +47 14-1.92482553E-02 2.45591223E-02 4.96706788E-02 6.98311962E-03-1.44613327E-02 +47 15 2.07169975E-02 3.79698264E-02-2.97102734E-03 1.09596583E-02-1.33885234E-01 +47 16-7.23827535E-02 9.12572086E-02-1.64914372E-02-9.33060803E-02-5.69640799E-02 +47 17 6.90603465E-02-2.04282054E-03 5.22650587E-03-1.34196765E-02 1.84563279E-02 +47 18 1.45542032E-02 6.58622752E-03-9.73645157E-03 1.08818906E-02 1.30947614E-02 +47 19 1.03595449E-03-8.85405921E-04 3.74692145E-03-9.37663930E-03-1.08586346E-02 +47 20-1.65271535E-02-6.59513327E-03 2.42284931E-03 1.34184784E-03-9.82841742E-03 +47 21 2.78583806E-02 6.44490267E-02 1.02931619E-02-5.77071650E-02 4.21376692E-02 +47 22-1.89197078E-02 7.21887731E-03 3.53154684E-02 1.59826707E-02-4.16028970E-02 +47 23 3.14242821E-02 1.38929571E-01 2.21389615E-01-2.23486124E-02 2.00737967E-02 +47 24 1.09529423E-01 1.81177301E-01-4.68310188E-03-3.22257426E-03 3.66415176E-03 +47 25 1.45266353E-03 1.81010652E-04-5.46067513E-03 7.56847371E-04 2.19381166E-04 +47 26-5.11369450E-03-6.60867244E-03 1.61934535E-02 8.38780256E-03-2.89190089E-03 +47 27 1.00884699E-03 7.75950491E-03 1.21986921E-02 $END $GRAD E= -648.1465175955 GMAX= 0.0001094 GRMS= 0.0000338 -CARBON 6. -7.3900425175E-06 1.2702560937E-05 5.4471543860E-05 -CARBON 6. 3.1786368563E-05 3.4014646080E-05 4.5881983275E-05 -CARBON 6. 2.2321424672E-05 -1.0936544721E-04 -9.4232282805E-06 -CARBON 6. -7.4157153478E-05 4.8466345682E-05 -4.2918218019E-05 -CARBON 6. -1.1443140542E-05 2.8538650428E-05 -2.4074258040E-05 -CARBON 6. -3.1506346341E-05 3.7389400582E-05 -3.0305351875E-05 -CARBON 6. 4.7805435062E-05 -6.7575274487E-05 5.5472856471E-06 -OXYGEN 8. -2.4458305511E-05 2.5319022047E-05 5.4604897387E-05 -OXYGEN 8. 4.2800607944E-06 4.6376207785E-05 -1.2627966891E-05 -OXYGEN 8. -2.2681233070E-05 2.2882843004E-05 6.4164898349E-05 -CARBON 6. 1.8642140117E-05 -4.4280985709E-05 -6.7010975749E-05 -CARBON 6. 5.7576448699E-06 -5.7483092700E-05 2.9355558294E-05 -OXYGEN 8. -1.5838806583E-05 3.6630031534E-05 -2.1099803400E-05 -HYDROGEN 1. 4.2058986288E-06 -1.0843821230E-05 -2.6793827394E-05 -HYDROGEN 1. 1.4182428390E-05 5.3830768743E-06 -1.2089659176E-05 -HYDROGEN 1. -4.8007252361E-06 -1.6644670118E-05 -2.6123432237E-05 -HYDROGEN 1. 2.1731251949E-06 2.9759072743E-05 -1.7274174703E-05 -HYDROGEN 1. 3.6075723076E-05 -1.7978127910E-05 2.2022503579E-05 -HYDROGEN 1. -1.2328236939E-07 -1.6756137710E-06 5.8427431162E-06 -HYDROGEN 1. 1.4157610995E-06 -6.7625147753E-06 1.5850094135E-06 -HYDROGEN 1. 3.7530369567E-06 5.1477051213E-06 6.2644643921E-06 +CARBON 6. -7.3900462095E-06 1.2702557211E-05 5.4471548505E-05 +CARBON 6. 3.1786360930E-05 3.4014644335E-05 4.5881979368E-05 +CARBON 6. 2.2321428066E-05 -1.0936544808E-04 -9.4232283999E-06 +CARBON 6. -7.4157159557E-05 4.8466348841E-05 -4.2918217659E-05 +CARBON 6. -1.1443146416E-05 2.8538647120E-05 -2.4074262253E-05 +CARBON 6. -3.1506346671E-05 3.7389400371E-05 -3.0305349440E-05 +CARBON 6. 4.7805438201E-05 -6.7575274322E-05 5.5472854601E-06 +OXYGEN 8. -2.4458303662E-05 2.5319003958E-05 5.4604904385E-05 +OXYGEN 8. 4.2800664449E-06 4.6376204649E-05 -1.2627974478E-05 +OXYGEN 8. -2.2681227580E-05 2.2882834597E-05 6.4164901707E-05 +CARBON 6. 1.8642133696E-05 -4.4280979343E-05 -6.7010984011E-05 +CARBON 6. 5.7576461291E-06 -5.7483073216E-05 2.9355562065E-05 +OXYGEN 8. -1.5838806630E-05 3.6630033532E-05 -2.1099790952E-05 +HYDROGEN 1. 4.2058977217E-06 -1.0843824473E-05 -2.6793827626E-05 +HYDROGEN 1. 1.4182432402E-05 5.3830810899E-06 -1.2089660644E-05 +HYDROGEN 1. -4.8007229405E-06 -1.6644668929E-05 -2.6123432298E-05 +HYDROGEN 1. 2.1731256628E-06 2.9759076419E-05 -1.7274175031E-05 +HYDROGEN 1. 3.6075727265E-05 -1.7978130228E-05 2.2022504768E-05 +HYDROGEN 1. -1.2328198071E-07 -1.6756144608E-06 5.8427462460E-06 +HYDROGEN 1. 1.4157609985E-06 -6.7625150707E-06 1.5850102083E-06 +HYDROGEN 1. 3.7530367873E-06 5.1477068441E-06 6.2644669614E-06 $END ----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH ----- ----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN ----- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 - CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 - CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 - CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 - CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 - CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 - CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 - OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 - OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 - OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 - CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 - CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 - OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 - HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 - HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 - HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 - HYDROGEN 1.0 3.9151092654 0.9284356892 0.1312606987 - HYDROGEN 1.0 2.7693548244 2.9602441732 -0.7611681095 - HYDROGEN 1.0 -3.7559040038 0.0141887972 -0.6438564752 - HYDROGEN 1.0 -4.3647545607 0.9872023825 0.7306687400 - HYDROGEN 1.0 -3.8179246641 1.7739376775 -0.7809768136 ---- OPTIMIZED RHF MO-S --- GENERATED AT Sat Jan 4 17:38:55 2014 -E= -648.1465175955, E(NUC)= 778.7985564728 + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207733 + CARBON 6.0 0.8085621518 2.0791878887 -0.6619244052 + CARBON 6.0 2.8388976223 0.9363421533 -0.0023433436 + CARBON 6.0 2.1956250522 2.0762522730 -0.5024423499 + CARBON 6.0 -3.6416920912 0.9481793640 -0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 + HYDROGEN 1.0 3.9151092651 0.9284356898 0.1312606997 + HYDROGEN 1.0 2.7693548238 2.9602441735 -0.7611681085 + HYDROGEN 1.0 -3.7559040037 0.0141887965 -0.6438564741 + HYDROGEN 1.0 -4.3647545606 0.9872023830 0.7306687402 + HYDROGEN 1.0 -3.8179246646 1.7739376767 -0.7809768143 +--- OPTIMIZED RHF MO-S --- GENERATED AT Sun Jan 5 15:51:36 2014 +E= -648.1465175955, E(NUC)= 778.7985564489 $VEC - 1 1-3.44441133E-06 1.31812683E-04-3.40337097E-04-2.90704679E-04 7.53807874E-05 - 1 2 6.13154362E-03-8.66256301E-04 1.83252619E-03-7.08629261E-04 1.36372206E-05 - 1 3 1.13665549E-04-8.25735184E-05-4.48899123E-05 1.22467122E-05-1.90672379E-03 - 1 4 1.86677828E-03 6.20583033E-04-9.25484639E-05 4.07240974E-05 3.31397182E-04 - 1 5-1.79901593E-05 4.94619757E-05-2.53939725E-05-3.42986767E-03 1.87699869E-03 - 1 6 5.07073260E-04 2.43692290E-05-4.81399459E-06-5.18338594E-05 8.59768435E-05 - 1 7-2.54948097E-05 1.13414950E-05 2.00556257E-04 9.71751753E-05-9.86395538E-04 - 1 8 4.20477925E-04-1.26562428E-05-1.09874612E-04 2.62033587E-06 2.66205170E-05 - 1 9-8.68987666E-06 4.50305383E-04 2.92650625E-04-2.88475157E-04 5.71462072E-05 - 1 10-2.78885040E-05-1.76946165E-04 2.51389939E-04-2.63545968E-04 1.41559916E-04 - 1 11 2.20586010E-03-7.88641672E-03 5.82875291E-03-3.43333286E-03 3.50131587E-05 - 1 12 2.30983126E-04-3.57052770E-05 1.26703821E-05-2.16363450E-05-5.90610064E-03 - 1 13-1.24701039E-03 5.46696969E-03-1.93093577E-03 7.90140344E-04 7.33163721E-04 - 1 14 2.69137454E-05 1.51169080E-04-5.23810002E-05-3.77277801E-03-1.36561341E-03 - 1 15-1.80213913E-03 3.99942650E-04-2.27996841E-04-2.31381745E-04-5.00564089E-05 - 1 16 8.44196478E-05 3.10167835E-05 6.70979128E-04 1.88435373E-04-3.84960866E-04 - 1 17-3.23293132E-04-9.95153243E-01-3.01848118E-02-1.40805916E-03 1.24048593E-03 - 1 18-9.26299652E-04 2.28839744E-02 5.71939043E-03-1.19382825E-03 2.12880959E-03 - 1 19-3.75416015E-05 4.40422163E-05 1.36503006E-04-4.94149359E-05 6.21856893E-05 - 1 20-5.31650331E-03 1.31175087E-02-4.86175479E-04 3.09405481E-03 1.76055379E-05 - 1 21 2.82807652E-04 2.79484429E-05-1.60953781E-04-7.00494527E-05-1.51166100E-03 - 1 22-3.30767335E-04 5.77288651E-04 2.87420382E-04 4.65473118E-04-5.64635440E-05 - 1 23 3.43209956E-05 1.34963893E-05 2.95048985E-07 5.45782874E-04-2.67415194E-04 - 1 24-6.69862338E-04 3.80232349E-04-7.30997990E-04-1.59952437E-03 8.83709268E-05 - 1 25 6.54052639E-05 1.25467170E-04 1.89919562E-04-2.82081380E-05-4.83146775E-04 - 1 26 9.26414248E-05 2.42300801E-04-8.55718556E-05-1.09032548E-05-1.27559224E-05 - 1 27-2.27271108E-05-4.53737249E-06 9.90557824E-05 - 2 1-3.39509373E-05-1.08936605E-04-3.05355102E-04 9.77379068E-05-5.90884530E-05 - 2 2 8.06381507E-03-2.12538509E-03 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23-1.80797437E-01 2.87912211E-02-3.30684446E-02 5.79733087E+00 1.67297568E+00 -33 24-1.99815153E-01 6.06822404E-01 4.77814358E-03-1.31844859E-01 3.16205753E-01 +33 3 7.56682314E-01 7.99085150E-02 5.41395517E-02-1.97474127E-02-8.88641779E+00 +33 4-3.56235575E+00 4.81888405E+00-2.13331278E+00 5.65506529E-02 5.94449836E-01 +33 5-8.44378800E-03 4.50823438E-02-1.83822812E-02-7.34299917E+00 4.17423940E+00 +33 6 1.96961967E-01 4.45113911E-01-5.57931121E-02-5.25027314E-01-1.45280895E-01 +33 7 1.78654669E-02-1.76780316E-02 7.91799390E+00-2.55264855E+00-3.35321583E+00 +33 8 9.23979918E-01-1.15681173E-02-6.62061770E-02 1.66451815E-02 1.02077937E-02 +33 9 1.51702563E-03 2.85337273E-01 1.66923035E-01-1.15286450E-01-3.24337426E-02 +33 10 5.19966726E-02 5.05774395E-01 1.74387134E-01 2.73308394E-01-7.29679928E-02 +33 11-7.25784572E+00-4.45779407E+00-8.05490697E+00 2.32783665E+00-7.60708339E-02 +33 12-1.21762048E+00-7.81275434E-02-4.28701535E-02 7.37565261E-02 9.06984923E+00 +33 13 9.61415164E+00-6.41547395E-01 1.28235516E+00-1.04980180E-03 1.40102469E-01 +33 14-4.26488356E-02-5.96290787E-03-6.69918409E-03-2.74894166E-01 2.24433672E-01 +33 15 8.51220272E-02 2.71199574E-02-2.67369933E-03-3.82531176E-01-2.72207470E-02 +33 16 1.51607068E-02 2.20986683E-02 9.46174389E-01 1.15720753E-01-9.01893729E-02 +33 17-4.30453797E-01 2.79352443E-04-9.01757223E-02 5.66503199E-02-2.98498269E-02 +33 18-1.38135211E-03 2.54840855E-01-8.57579931E-02 2.24212135E-01-2.51628556E-02 +33 19 2.16586313E-02 1.23241041E-02-9.10215838E-02-1.91897879E-01 5.94493847E-02 +33 20-4.27258213E+00-9.12264212E-01-1.99145873E+00 5.08960440E-01 5.79218124E-03 +33 21-1.50655856E-01-1.66876146E-01-6.78497303E-02 4.00799325E-03-8.40546475E-01 +33 22-1.40310533E-01 2.03840878E-01-6.05315413E-02-8.06411892E-03-1.76809848E+00 +33 23-1.80797438E-01 2.87912209E-02-3.30684446E-02 5.79733087E+00 1.67297568E+00 +33 24-1.99815150E-01 6.06822404E-01 4.77814475E-03-1.31844860E-01 3.16205754E-01 33 25 1.09754079E+00-4.73478809E-01-1.50075079E+00-1.83050848E-01-8.89464035E-01 -33 26 1.82639157E-01 8.26696416E-01-5.29651305E-02-5.15143267E-02 4.02684544E-03 -33 27 1.97186074E-02-4.42062315E-02 5.47087599E-02 +33 26 1.82639157E-01 8.26696416E-01-5.29651303E-02-5.15143268E-02 4.02684551E-03 +33 27 1.97186076E-02-4.42062316E-02 5.47087597E-02 $END POPULATION ANALYSIS CARBON 6.15887 -0.15887 6.07029 -0.07029 @@ -61719,865 +61719,865 @@ HYDROGEN 0.82090 0.17910 0.85684 0.14316 DIPOLE -0.598675 1.373914 -2.358180 $GRAD E= -648.1465175955 GMAX= 0.0000996 GRMS= 0.0000330 -CARBON 6. -6.0584139315E-06 1.9063660564E-05 5.3783642889E-05 -CARBON 6. 2.6713769676E-05 4.0092199362E-05 5.2877641666E-05 -CARBON 6. 2.0400770257E-05 -9.9572895674E-05 -5.6930286435E-06 -CARBON 6. -7.9290184543E-05 5.8138324051E-05 -3.5330799735E-05 -CARBON 6. -1.3363768813E-05 1.9131262614E-05 -2.3115676309E-05 -CARBON 6. -3.0024742567E-05 4.0139874581E-05 -3.1695354091E-05 -CARBON 6. 4.5997961613E-05 -6.4939264238E-05 8.1078967693E-06 -OXYGEN 8. -1.3978810631E-05 2.4487266194E-05 4.1844935694E-05 -OXYGEN 8. 1.9723825334E-07 3.2366088995E-05 -9.7258662400E-06 -OXYGEN 8. -1.5333639732E-05 1.8255086324E-05 5.4634527493E-05 -CARBON 6. 2.3804847426E-05 -4.4802351335E-05 -7.3313261907E-05 -CARBON 6. 3.3824943910E-06 -6.4724432284E-05 3.1175041753E-05 -OXYGEN 8. -1.8436693831E-05 3.5814119588E-05 -1.8084129352E-05 -HYDROGEN 1. 4.8806498065E-06 -1.1306163212E-05 -2.7674422732E-05 -HYDROGEN 1. 1.4506458145E-05 5.9199520846E-06 -1.2402989237E-05 -HYDROGEN 1. -5.4327435700E-06 -1.6151074100E-05 -2.5289867727E-05 -HYDROGEN 1. 2.0089427681E-06 3.0812724114E-05 -1.6924046585E-05 -HYDROGEN 1. 3.5430692103E-05 -1.6941999256E-05 2.2950080056E-05 -HYDROGEN 1. -2.8178698658E-08 -2.3240506365E-06 5.6344289382E-06 -HYDROGEN 1. 1.2148656725E-06 -7.9837150977E-06 1.6510353531E-06 -HYDROGEN 1. 3.4084862061E-06 4.5253873620E-06 6.5902119465E-06 +CARBON 6. -6.0584176871E-06 1.9063657363E-05 5.3783647479E-05 +CARBON 6. 2.6713762132E-05 4.0092197863E-05 5.2877636863E-05 +CARBON 6. 2.0400773596E-05 -9.9572895988E-05 -5.6930286874E-06 +CARBON 6. -7.9290190597E-05 5.8138327622E-05 -3.5330799721E-05 +CARBON 6. -1.3363774709E-05 1.9131259178E-05 -2.3115683008E-05 +CARBON 6. -3.0024742892E-05 4.0139874727E-05 -3.1695352262E-05 +CARBON 6. 4.5997964830E-05 -6.4939263855E-05 8.1078955569E-06 +OXYGEN 8. -1.3978808913E-05 2.4487248750E-05 4.1844942276E-05 +OXYGEN 8. 1.9724293469E-07 3.2366086269E-05 -9.7258762456E-06 +OXYGEN 8. -1.5333634075E-05 1.8255078118E-05 5.4634529251E-05 +CARBON 6. 2.3804841006E-05 -4.4802344626E-05 -7.3313270850E-05 +CARBON 6. 3.3824953997E-06 -6.4724412702E-05 3.1175043579E-05 +OXYGEN 8. -1.8436693650E-05 3.5814121639E-05 -1.8084119019E-05 +HYDROGEN 1. 4.8806489084E-06 -1.1306166441E-05 -2.7674423064E-05 +HYDROGEN 1. 1.4506462147E-05 5.9199563534E-06 -1.2402990683E-05 +HYDROGEN 1. -5.4327412618E-06 -1.6151072899E-05 -2.5289867891E-05 +HYDROGEN 1. 2.0089432270E-06 3.0812727848E-05 -1.6924046871E-05 +HYDROGEN 1. 3.5430696295E-05 -1.6942001538E-05 2.2950081224E-05 +HYDROGEN 1. -2.8178284963E-08 -2.3240513453E-06 5.6344318668E-06 +HYDROGEN 1. 1.2148655422E-06 -7.9837154001E-06 1.6510359149E-06 +HYDROGEN 1. 3.4084860510E-06 4.5253890641E-06 6.5902142908E-06 $END CAUTION, APPROXIMATE HESSIAN! $HESS -ENERGY IS -648.1465175955 E(NUC) IS 778.7985564728 - 1 1 8.66220707E-01 2.12776106E-02 9.05896957E-03-4.87266668E-02-3.24246656E-02 - 1 2-1.60396210E-02-2.92846474E-01-5.11951090E-02 4.54092206E-02 6.05607981E-02 - 1 3 1.81376163E-03 8.08173066E-03-1.64475560E-02 1.91526395E-03 6.51306088E-03 - 1 4-4.34568874E-01 6.07341199E-03-3.72697134E-03 3.41634248E-02 1.92137790E-02 - 1 5-1.65743045E-02 1.30585739E-02-1.27913596E-02-5.38368326E-03-5.17208334E-03 - 1 6-5.18063287E-04 4.95692866E-03 7.93006727E-03-4.64310799E-03-2.56764331E-02 - 1 7-1.99578469E-02 9.18633793E-04-8.08642087E-04 2.33539953E-02-6.48959210E-03 - 1 8-1.60864814E-02-2.60270497E-02-2.60917212E-03 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12-1.41985112E-02 1.69509019E-02-3.67701801E-03 3.77007615E-02-1.01011569E-02 +62 13-3.67529608E-02 2.35242982E-01-1.23365530E-01 +63 1-2.88532965E-03 1.94648105E-03 7.20387727E-03-1.29796701E-03 1.63035021E-03 +63 2 5.30627838E-03 1.81581059E-03-5.56424639E-03-2.50829098E-03-3.63265099E-03 +63 3 2.62937590E-03-3.69501748E-03-2.85038699E-02 5.77532309E-02-1.75215915E-01 +63 4-4.54984118E-03 1.49600359E-03 2.98282906E-03 8.06029916E-04-1.08613764E-03 +63 5-9.87074263E-04-2.61166045E-03 4.29351072E-03 6.34286169E-03 1.12916981E-03 +63 6-5.02964658E-03-1.05753554E-03 4.46282257E-04 3.91019770E-03 7.65017493E-03 +63 7 2.94866305E-03-8.20018293E-03-1.46397049E-02-2.21351458E-03 2.76700060E-02 +63 8-2.93159961E-03 1.43697532E-03-2.32151375E-03-3.34263012E-03 1.12383503E-03 +63 9-5.26612018E-04-2.77742229E-03 1.90235733E-03-1.97673453E-04-2.92110864E-03 +63 10-2.21930306E-04-5.33317644E-04-3.29544085E-04-2.93153630E-05 2.29463091E-03 +63 11-4.13739529E-05 2.73852071E-03-1.69210382E-03 4.00344017E-04 1.48891772E-02 +63 12-1.07886346E-02 8.56340646E-03-7.17568958E-03 5.56818117E-02-1.62815894E-02 +63 13 2.38849478E-02-1.23365530E-01 1.88279034E-01 $END $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -648.1465175955 --6.058413931E-06 1.906366056E-05 5.378364289E-05 2.671376968E-05 4.009219936E-05 - 5.287764167E-05 2.040077026E-05-9.957289567E-05-5.693028644E-06-7.929018454E-05 - 5.813832405E-05-3.533079973E-05-1.336376881E-05 1.913126261E-05-2.311567631E-05 --3.002474257E-05 4.013987458E-05-3.169535409E-05 4.599796161E-05-6.493926424E-05 - 8.107896769E-06-1.397881063E-05 2.448726619E-05 4.184493569E-05 1.972382533E-07 - 3.236608899E-05-9.725866240E-06-1.533363973E-05 1.825508632E-05 5.463452749E-05 - 2.380484743E-05-4.480235133E-05-7.331326191E-05 3.382494391E-06-6.472443228E-05 - 3.117504175E-05-1.843669383E-05 3.581411959E-05-1.808412935E-05 4.880649807E-06 --1.130616321E-05-2.767442273E-05 1.450645815E-05 5.919952085E-06-1.240298924E-05 --5.432743570E-06-1.615107410E-05-2.528986773E-05 2.008942768E-06 3.081272411E-05 --1.692404659E-05 3.543069210E-05-1.694199926E-05 2.295008006E-05-2.817869866E-08 --2.324050637E-06 5.634428938E-06 1.214865673E-06-7.983715098E-06 1.651035353E-06 - 3.408486206E-06 4.525387362E-06 6.590211947E-06 --5.986754975E-01 1.373914307E+00-2.358179663E+00 +-6.058417687E-06 1.906365736E-05 5.378364748E-05 2.671376213E-05 4.009219786E-05 + 5.287763686E-05 2.040077360E-05-9.957289599E-05-5.693028687E-06-7.929019060E-05 + 5.813832762E-05-3.533079972E-05-1.336377471E-05 1.913125918E-05-2.311568301E-05 +-3.002474289E-05 4.013987473E-05-3.169535226E-05 4.599796483E-05-6.493926385E-05 + 8.107895557E-06-1.397880891E-05 2.448724875E-05 4.184494228E-05 1.972429347E-07 + 3.236608627E-05-9.725876246E-06-1.533363408E-05 1.825507812E-05 5.463452925E-05 + 2.380484101E-05-4.480234463E-05-7.331327085E-05 3.382495400E-06-6.472441270E-05 + 3.117504358E-05-1.843669365E-05 3.581412164E-05-1.808411902E-05 4.880648908E-06 +-1.130616644E-05-2.767442306E-05 1.450646215E-05 5.919956353E-06-1.240299068E-05 +-5.432741262E-06-1.615107290E-05-2.528986789E-05 2.008943227E-06 3.081272785E-05 +-1.692404687E-05 3.543069630E-05-1.694200154E-05 2.295008122E-05-2.817828496E-08 +-2.324051345E-06 5.634431867E-06 1.214865542E-06-7.983715400E-06 1.651035915E-06 + 3.408486051E-06 4.525389064E-06 6.590214291E-06 +-5.986754978E-01 1.373914306E+00-2.358179661E+00 $END diff --git a/kml-gamess-us/b3lyp/aspirin.inp b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.inp similarity index 100% rename from kml-gamess-us/b3lyp/aspirin.inp rename to kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.inp diff --git a/kml-gamess-us/b3lyp/aspirin.out b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.out similarity index 92% rename from kml-gamess-us/b3lyp/aspirin.out rename to kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.out index 2076733..c6b055d 100644 --- a/kml-gamess-us/b3lyp/aspirin.out +++ b/kml-gamess-us-2013-05-01-r1/b3lyp/aspirin.out @@ -1,29 +1,29 @@ ----- GAMESS execution script 'rungms' ----- -This job is running on host fwnc7111 -under operating system Linux at Sat Jan 4 15:34:22 CET 2014 +This job is running on host wn455 +under operating system Linux at Sun Jan 5 14:18:58 CET 2014 +PBS has assigned the following compute nodes to this run: +wn455 Available scratch disk space (Kbyte units) at beginning of the job is -Filesystem 1K-blocks Used Available Use% Mounted on -/dev/mapper/vg1-home 309637120 299541072 6951408 98% /home -GAMESS temporary binary files will be written to /home/kml -GAMESS supplementary output files will be written to /home/kml/tmp/qmspeedtest/kml-gamess-us/b3lyp +Filesystem Size Used Avail Use% Mounted on +192.168.16.11@o2ib:/scratch + 485T 78T 403T 17% /lustre +GAMESS temporary binary files will be written to /lustre/scratch/tmp/pbs.5854273.nova +GAMESS supplementary output files will be written to /home/langner/qmspeedtest/kml-gamess-us/b3lyp Copying input file aspirin.inp to your run's scratch directory... -cp aspirin.inp /home/kml/aspirin.F05 +cp aspirin.inp /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F05 unset echo -/usr/local/src/gamess-2012.05.01.r1/ddikick.x /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin -ddi 1 1 fwnc7111 -scr /home/kml - - Distributed Data Interface kickoff program. - Initiating 1 compute processes on 1 nodes to run the following command: - /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin - +MPI kickoff will run GAMESS on 1 cores. +The binary to be executed is /usr/local/gamess/2013.05.01-R1/gamess.00.x +mpiexec -np 2 /usr/local/gamess/2013.05.01-R1/gamess.00.x ****************************************************** - * GAMESS VERSION = 1 MAY 2012 (R1) * + * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * - **************** 64 BIT LINUX VERSION **************** + **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT @@ -53,7 +53,8 @@ unset echo UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: - KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE @@ -71,6 +72,7 @@ unset echo WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: @@ -78,7 +80,7 @@ unset echo N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ - EXECUTION OF GAMESS BEGUN Sat Jan 4 15:34:22 2014 + EXECUTION OF GAMESS BEGUN Sun Jan 5 14:18:59 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $SYSTEM TIMLIM=60000.0 MWORDS=90 $END @@ -620,20 +622,20 @@ unset echo INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T - - + + ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- - NUMBER OF USER SPECIFIED BONDS 0 - NUMBER OF BONDS 21 - NUMBER OF ANGLES 32 - NUMBER OF TORSIONS 40 - NUMBER OF EXTRA COORD. 0 - NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 - NUMBER OF CONSTRAINED COORD. 0 - - TOTAL NUMBER OF PRIMITIVES 93 + NUMBER OF USER SPECIFIED BONDS 0 + NUMBER OF BONDS 21 + NUMBER OF ANGLES 32 + NUMBER OF TORSIONS 40 + NUMBER OF EXTRA COORD. 0 + NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 + NUMBER OF CONSTRAINED COORD. 0 + + TOTAL NUMBER OF PRIMITIVES 93 ----------------------------------------------- --- ENCODED Z MATRIX --- @@ -1103,7 +1105,7 @@ unset echo ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18% ----------------------------- @@ -1281,8 +1283,8 @@ unset echo 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 38.46% ------------- GUESS OPTIONS @@ -1305,8 +1307,8 @@ unset echo 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A ...... END OF INITIAL ORBITAL SELECTION ...... - STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 44.44% ---------------------- AO INTEGRAL TECHNOLOGY @@ -1328,8 +1330,8 @@ unset echo DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 87.50% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 45.00% -------------------------- R-B3LYP SCF CALCULATION @@ -1367,7 +1369,7 @@ unset echo 2 1 0 -644.4022803278 -1.3376037819 0.229366745 0.203111530 0.000000000 1.000000000 26066739 601996 3 2 0 -644.5401755916 -0.1378952638 0.110295372 0.142760327 0.000000000 1.000000000 25946043 625857 4 3 0 -644.6586922820 -0.1185166904 0.016067458 0.015613324 0.000000000 1.000000000 25718259 649584 - 5 4 0 -644.6608334120 -0.0021411301 0.005408289 0.005964815 0.000000000 1.000000000 25059797 682514 + 5 4 0 -644.6608334120 -0.0021411300 0.005408289 0.005964815 0.000000000 1.000000000 25059797 682514 6 5 0 -644.6611435155 -0.0003101035 0.002476560 0.002218070 0.000000000 1.000000000 24238184 716104 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * @@ -1386,14 +1388,14 @@ unset echo 17 16 0 -648.1374107750 -0.0000076084 0.000277685 0.000211676 22243505 779103 18 17 0 -648.1374111049 -0.0000003298 0.000065418 0.000077765 20705140 819278 19 18 0 -648.1374111371 -0.0000000323 0.000015237 0.000014024 19181345 854109 - 20 19 0 -648.1374111396 -0.0000000024 0.000007912 0.000006167 17717697 885996 + 20 19 0 -648.1374111396 -0.0000000025 0.000007912 0.000006167 17717697 885996 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 142.2 SECONDS ( 7.1 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 14.9 - TIME TO SOLVE SCF EQUATIONS= 0.5 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 101.9 SECONDS ( 5.1 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 10.4 + TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1374111396 AFTER 20 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3699862199 @@ -4284,7 +4286,7 @@ unset echo 0.9550 0.9654 0.9819 0.9820 0.9992 A A A A A 1 C 1 S -0.000684 0.001449 0.004546 -0.002296 -0.006569 - 2 C 1 S -0.078402 0.121575 0.248670 -0.068812 -0.510972 + 2 C 1 S -0.078402 0.121575 0.248670 -0.068813 -0.510972 3 C 1 X -0.016475 -0.217894 0.022296 0.038902 -0.298972 4 C 1 Y -0.037796 -0.205701 -0.070667 0.064683 -0.208892 5 C 1 Z 0.037231 -0.023648 0.020386 -0.024993 0.015130 @@ -4401,7 +4403,7 @@ unset echo 116 O 13 Y 0.165314 0.386193 0.165638 0.094081 -0.198312 117 O 13 Z 0.287182 -0.033059 -0.689708 0.023301 -0.090797 118 H 14 S -0.044879 0.048148 -0.074185 0.093465 0.238043 - 119 H 14 S 0.115858 -0.154376 0.059461 -0.298526 -0.343790 + 119 H 14 S 0.115858 -0.154376 0.059460 -0.298526 -0.343790 120 H 15 S -0.021546 0.001764 0.027851 0.029876 -0.099106 121 H 15 S 0.088178 0.083657 0.108540 -0.153573 -0.259116 122 H 16 S 0.053477 0.106151 0.144416 -0.019117 0.192120 @@ -4414,7 +4416,7 @@ unset echo 129 H 19 S 0.048114 0.987808 -0.511096 0.208582 -0.821207 130 H 20 S 0.646474 -0.380960 0.054836 -0.218386 -0.041199 131 H 20 S -1.112953 0.605033 -0.679800 0.406069 -0.001863 - 132 H 21 S -0.044694 0.138654 0.678569 0.148917 -0.122397 + 132 H 21 S -0.044694 0.138654 0.678569 0.148916 -0.122397 133 H 21 S -0.352643 -0.151745 -1.218158 -0.314158 0.105137 111 112 113 114 115 @@ -4854,7 +4856,7 @@ unset echo 21 C 3 X 0.263747 -0.062940 0.028042 -0.022339 0.071757 22 C 3 Y 0.200420 0.273088 0.023022 -0.051842 0.029088 23 C 3 Z -0.013006 -0.109220 0.001291 0.009413 0.000383 - 24 C 3 S 1.776260 -2.044655 0.003969 1.420664 8.558433 + 24 C 3 S 1.776261 -2.044655 0.003969 1.420664 8.558433 25 C 3 X -2.784967 1.698731 -0.397035 -0.956685 -5.432934 26 C 3 Y 0.135042 0.028116 0.182957 0.200173 -0.455476 27 C 3 Z -0.626647 0.327472 -0.187280 -0.255734 -0.960918 @@ -4975,7 +4977,7 @@ unset echo 5 C 1 Z 0.024854 -0.010533 -0.032385 6 C 1 S 5.387012 7.816886 4.384957 7 C 1 X -1.760934 -2.441587 -1.143281 - 8 C 1 Y 2.911839 3.000527 2.925912 + 8 C 1 Y 2.911839 3.000527 2.925911 9 C 1 Z -1.316761 -1.520475 -1.295045 10 C 2 S 0.049311 0.038117 0.048677 11 C 2 S 0.621637 0.442164 0.597799 @@ -5102,8 +5104,8 @@ unset echo 132 H 21 S 0.030519 -0.045882 -0.036800 133 H 21 S -0.003755 -0.001241 0.033058 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 148.01 TOTAL CPU TIME = 148.1 ( 2.5 MIN) - TOTAL WALL CLOCK TIME= 148.2 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 105.68 TOTAL CPU TIME = 105.8 ( 1.8 MIN) + TOTAL WALL CLOCK TIME= 106.1 SECONDS, CPU UTILIZATION IS 99.72% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX @@ -5677,25 +5679,25 @@ unset echo DX DY DZ /D/ (DEBYE) -0.418268 1.212047 -2.041716 2.410935 ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 148.2 ( 2.5 MIN) - TOTAL WALL CLOCK TIME= 148.2 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 105.8 ( 1.8 MIN) + TOTAL WALL CLOCK TIME= 106.1 SECONDS, CPU UTILIZATION IS 99.72% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 148.4 ( 2.5 MIN) - TOTAL WALL CLOCK TIME= 148.4 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 106.0 ( 1.8 MIN) + TOTAL WALL CLOCK TIME= 106.3 SECONDS, CPU UTILIZATION IS 99.72% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.82 TOTAL CPU TIME = 182.2 ( 3.0 MIN) - TOTAL WALL CLOCK TIME= 182.3 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 29.97 TOTAL CPU TIME = 136.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 136.4 SECONDS, CPU UTILIZATION IS 99.71% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 617125/ 167070 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 402054 ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.32 TOTAL CPU TIME = 185.5 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 185.6 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 3.02 TOTAL CPU TIME = 139.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.4 SECONDS, CPU UTILIZATION IS 99.72% NSERCH= 0 ENERGY= -648.1374111 @@ -5815,26 +5817,26 @@ unset echo ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.1113825534 -0.2033872925 0.3263477796 - CARBON 6.0 0.7513079882 2.0401594398 -0.6151616522 + CARBON 6.0 0.7513079882 2.0401594398 -0.6151616521 CARBON 6.0 2.8183577447 0.9657778391 0.0473340152 - CARBON 6.0 2.1357466732 2.0917031435 -0.4285235196 - CARBON 6.0 -3.7020182903 1.0486856283 -0.0639957199 + CARBON 6.0 2.1357466732 2.0917031435 -0.4285235195 + CARBON 6.0 -3.7020182904 1.0486856284 -0.0639957199 CARBON 6.0 0.7182974592 -0.2765470476 0.1427966709 - CARBON 6.0 0.0461687884 0.8719053596 -0.3194406914 - OXYGEN 8.0 0.7386385400 -2.5650291629 0.9094456426 - OXYGEN 8.0 -1.9522089195 1.4368618286 1.6038343698 - OXYGEN 8.0 -1.2697820419 -1.6898627510 0.2092653115 - CARBON 6.0 0.0948128167 -1.5881914146 0.4570204092 - CARBON 6.0 -2.2942226454 1.1541445027 0.4585592876 - OXYGEN 8.0 -1.3617927870 0.8873336367 -0.5637683260 - HYDROGEN 1.0 -1.5756563852 -2.5993494854 0.4522995102 + CARBON 6.0 0.0461687883 0.8719053596 -0.3194406914 + OXYGEN 8.0 0.7386385401 -2.5650291629 0.9094456425 + OXYGEN 8.0 -1.9522089196 1.4368618287 1.6038343698 + OXYGEN 8.0 -1.2697820419 -1.6898627511 0.2092653115 + CARBON 6.0 0.0948128168 -1.5881914147 0.4570204092 + CARBON 6.0 -2.2942226454 1.1541445028 0.4585592876 + OXYGEN 8.0 -1.3617927871 0.8873336367 -0.5637683260 + HYDROGEN 1.0 -1.5756563851 -2.5993494855 0.4522995102 HYDROGEN 1.0 2.6351002237 -1.0788460190 0.6907338361 HYDROGEN 1.0 0.2116714517 2.9041868065 -0.9843082929 HYDROGEN 1.0 3.8918923831 0.9976763907 0.1989000654 HYDROGEN 1.0 2.6773599484 3.0052546962 -0.6512665796 - HYDROGEN 1.0 -3.8778228901 0.0433543448 -0.4572329735 - HYDROGEN 1.0 -4.4009577824 1.2384695397 0.7527037006 - HYDROGEN 1.0 -3.8742661927 1.7861507989 -0.8545746885 + HYDROGEN 1.0 -3.8778228901 0.0433543449 -0.4572329735 + HYDROGEN 1.0 -4.4009577824 1.2384695399 0.7527037006 + HYDROGEN 1.0 -3.8742661927 1.7861507990 -0.8545746885 -------------------- @@ -6064,11 +6066,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 185.5 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 185.6 SECONDS, CPU UTILIZATION IS 99.98% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 139.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.4 SECONDS, CPU UTILIZATION IS 99.71% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 185.6 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 185.6 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 139.0 ( 2.3 MIN) + TOTAL WALL CLOCK TIME= 139.4 SECONDS, CPU UTILIZATION IS 99.71% -------------------------- R-B3LYP SCF CALCULATION @@ -6092,7 +6094,7 @@ unset echo 5 4 0 -648.1417313965 -0.0000905228 0.001194263 0.000798596 0.000000000 1.000000000 22690703 757658 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 6 5 0 -648.1443732870 -0.0026418906 0.003267437 0.001415442 25257661 607275 + 6 5 0 -648.1443732870 -0.0026418905 0.003267437 0.001415442 25257661 607275 7 6 0 -648.1444108708 -0.0000375838 0.002936502 0.000974833 23388846 736250 8 7 0 -648.1444039995 0.0000068713 0.001669891 0.001523826 21939795 780301 9 8 0 -648.1444160225 -0.0000120229 0.000258648 0.000162779 21177362 801403 @@ -6102,25 +6104,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 106.4 SECONDS ( 9.7 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.8 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 75.0 SECONDS ( 6.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1444162544 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.2869803583 TOTAL ELECTRON NUMBER = 94.0002423970 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 111.76 TOTAL CPU TIME = 297.3 ( 5.0 MIN) - TOTAL WALL CLOCK TIME= 297.4 SECONDS, CPU UTILIZATION IS 99.98% + STEP CPU TIME = 78.69 TOTAL CPU TIME = 217.7 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 218.2 SECONDS, CPU UTILIZATION IS 99.79% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 297.5 ( 5.0 MIN) - TOTAL WALL CLOCK TIME= 297.6 SECONDS, CPU UTILIZATION IS 99.98% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 217.9 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 218.4 SECONDS, CPU UTILIZATION IS 99.79% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.75 TOTAL CPU TIME = 331.3 ( 5.5 MIN) - TOTAL WALL CLOCK TIME= 331.3 SECONDS, CPU UTILIZATION IS 99.98% + STEP CPU TIME = 29.89 TOTAL CPU TIME = 247.8 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 248.2 SECONDS, CPU UTILIZATION IS 99.82% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.20 TOTAL CPU TIME = 334.5 ( 5.6 MIN) - TOTAL WALL CLOCK TIME= 334.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.88 TOTAL CPU TIME = 250.7 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 251.1 SECONDS, CPU UTILIZATION IS 99.82% NSERCH= 1 ENERGY= -648.1444163 @@ -6234,7 +6236,6 @@ unset echo THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00030288 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 - THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... @@ -6242,26 +6243,26 @@ unset echo ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.1020936113 -0.1972684388 0.3317263353 - CARBON 6.0 0.7404102024 2.0442731866 -0.6183789871 + CARBON 6.0 0.7404102024 2.0442731866 -0.6183789872 CARBON 6.0 2.8071390922 0.9727815660 0.0527581194 CARBON 6.0 2.1238321511 2.0979658033 -0.4272924488 - CARBON 6.0 -3.6678764559 1.0229327435 -0.0604675972 + CARBON 6.0 -3.6678764558 1.0229327435 -0.0604675973 CARBON 6.0 0.7085045336 -0.2737695867 0.1442580459 CARBON 6.0 0.0411537400 0.8744156457 -0.3235365475 OXYGEN 8.0 0.7010618576 -2.5529029671 0.9102497871 - OXYGEN 8.0 -1.9148140140 1.4166358374 1.6015023015 - OXYGEN 8.0 -1.2752707148 -1.6684758276 0.2091488774 + OXYGEN 8.0 -1.9148140141 1.4166358374 1.6015023015 + OXYGEN 8.0 -1.2752707148 -1.6684758275 0.2091488774 CARBON 6.0 0.0807036389 -1.5785497106 0.4588522970 CARBON 6.0 -2.2651323685 1.1372578949 0.4600953131 OXYGEN 8.0 -1.3522310484 0.8796406391 -0.5731352964 - HYDROGEN 1.0 -1.5792603688 -2.5700385290 0.4533584333 - HYDROGEN 1.0 2.6172748573 -1.0759480379 0.6999936246 + HYDROGEN 1.0 -1.5792603689 -2.5700385289 0.4533584333 + HYDROGEN 1.0 2.6172748574 -1.0759480379 0.6999936246 HYDROGEN 1.0 0.1945221851 2.9028391089 -0.9907445684 HYDROGEN 1.0 3.8798679249 1.0070342235 0.2076437377 HYDROGEN 1.0 2.6630429307 3.0127387914 -0.6501753481 - HYDROGEN 1.0 -3.8327196679 0.0188335828 -0.4617462317 - HYDROGEN 1.0 -4.3641424923 1.2048767157 0.7598576398 - HYDROGEN 1.0 -3.8458018587 1.7579186329 -0.8518919051 + HYDROGEN 1.0 -3.8327196678 0.0188335828 -0.4617462317 + HYDROGEN 1.0 -4.3641424923 1.2048767157 0.7598576397 + HYDROGEN 1.0 -3.8458018586 1.7579186329 -0.8518919051 -------------------- @@ -6312,7 +6313,7 @@ unset echo 39 BEND 6 7 13 2.1271884 121.8789201 40 BEND 6 1 15 2.0622447 118.1579159 41 BEND 6 11 10 2.0205491 115.7689341 - 42 BEND 7 13 12 2.1076627 120.7601787 + 42 BEND 7 13 12 2.1076627 120.7601788 43 BEND 7 6 11 2.1991289 126.0008072 44 BEND 7 2 16 2.0769761 119.0019672 45 BEND 8 11 10 2.1008269 120.3685151 @@ -6342,7 +6343,7 @@ unset echo 69 TORSION 4 2 7 6 -0.0206316 -1.1821062 70 TORSION 4 3 1 6 -0.0030586 -0.1752471 71 TORSION 5 12 13 7 -3.0983889 -177.5246091 - 72 TORSION 6 11 10 14 3.1415925 179.9999925 + 72 TORSION 6 11 10 14 3.1415925 179.9999924 73 TORSION 6 7 13 12 1.4931666 85.5521470 74 TORSION 6 7 2 16 3.1252968 179.0663192 75 TORSION 6 1 3 17 3.1391537 179.8602604 @@ -6491,11 +6492,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 334.5 ( 5.6 MIN) - TOTAL WALL CLOCK TIME= 334.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 250.7 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 251.2 SECONDS, CPU UTILIZATION IS 99.82% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 334.5 ( 5.6 MIN) - TOTAL WALL CLOCK TIME= 334.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 250.7 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 251.2 SECONDS, CPU UTILIZATION IS 99.82% -------------------------- R-B3LYP SCF CALCULATION @@ -6530,25 +6531,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 121.2 SECONDS ( 10.1 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.8 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 83.2 SECONDS ( 6.9 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1456154327 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3172676715 TOTAL ELECTRON NUMBER = 94.0002254803 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 126.66 TOTAL CPU TIME = 461.2 ( 7.7 MIN) - TOTAL WALL CLOCK TIME= 461.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 86.89 TOTAL CPU TIME = 337.6 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 338.3 SECONDS, CPU UTILIZATION IS 99.80% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 461.4 ( 7.7 MIN) - TOTAL WALL CLOCK TIME= 461.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 337.8 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 338.5 SECONDS, CPU UTILIZATION IS 99.79% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.76 TOTAL CPU TIME = 495.1 ( 8.3 MIN) - TOTAL WALL CLOCK TIME= 495.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 29.87 TOTAL CPU TIME = 367.7 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 368.4 SECONDS, CPU UTILIZATION IS 99.81% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.24 TOTAL CPU TIME = 498.4 ( 8.3 MIN) - TOTAL WALL CLOCK TIME= 498.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.91 TOTAL CPU TIME = 370.6 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 371.3 SECONDS, CPU UTILIZATION IS 99.81% NSERCH= 2 ENERGY= -648.1456154 @@ -6669,26 +6670,26 @@ unset echo ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.0971999620 -0.1967454851 0.3294557104 - CARBON 6.0 0.7388499521 2.0475602432 -0.6164927515 - CARBON 6.0 2.8035694035 0.9718558153 0.0519781856 - CARBON 6.0 2.1220377072 2.0986588373 -0.4257485731 - CARBON 6.0 -3.6592421675 1.0225388514 -0.0632885114 - CARBON 6.0 0.7022814966 -0.2724947225 0.1431629059 + CARBON 6.0 0.7388499520 2.0475602432 -0.6164927516 + CARBON 6.0 2.8035694034 0.9718558153 0.0519781856 + CARBON 6.0 2.1220377071 2.0986588373 -0.4257485731 + CARBON 6.0 -3.6592421675 1.0225388516 -0.0632885113 + CARBON 6.0 0.7022814965 -0.2724947225 0.1431629060 CARBON 6.0 0.0370412550 0.8778849193 -0.3251485761 - OXYGEN 8.0 0.6989771768 -2.5504526900 0.9105101923 - OXYGEN 8.0 -1.9068906594 1.4009011965 1.6016016433 - OXYGEN 8.0 -1.2772286694 -1.6650254182 0.2201244091 - CARBON 6.0 0.0778404659 -1.5763064388 0.4613188177 - CARBON 6.0 -2.2586465414 1.1328340717 0.4577042571 - OXYGEN 8.0 -1.3495045579 0.8853139124 -0.5803370220 - HYDROGEN 1.0 -1.5773713547 -2.5669036704 0.4678919044 - HYDROGEN 1.0 2.6051906245 -1.0805158576 0.6973514433 - HYDROGEN 1.0 0.1907168283 2.9052074330 -0.9878790508 - HYDROGEN 1.0 3.8764927063 1.0048892688 0.2064104212 + OXYGEN 8.0 0.6989771770 -2.5504526901 0.9105101923 + OXYGEN 8.0 -1.9068906593 1.4009011967 1.6016016432 + OXYGEN 8.0 -1.2772286693 -1.6650254187 0.2201244090 + CARBON 6.0 0.0778404659 -1.5763064388 0.4613188178 + CARBON 6.0 -2.2586465414 1.1328340719 0.4577042571 + OXYGEN 8.0 -1.3495045580 0.8853139124 -0.5803370220 + HYDROGEN 1.0 -1.5773713543 -2.5669036712 0.4678919035 + HYDROGEN 1.0 2.6051906245 -1.0805158576 0.6973514435 + HYDROGEN 1.0 0.1907168282 2.9052074329 -0.9878790508 + HYDROGEN 1.0 3.8764927062 1.0048892688 0.2064104212 HYDROGEN 1.0 2.6621314451 3.0132724644 -0.6475523509 - HYDROGEN 1.0 -3.8180634253 0.0234654834 -0.4791200645 - HYDROGEN 1.0 -4.3587373113 1.1959277901 0.7562726964 - HYDROGEN 1.0 -3.8345999239 1.7605161893 -0.8522779625 + HYDROGEN 1.0 -3.8180634255 0.0234654836 -0.4791200644 + HYDROGEN 1.0 -4.3587373113 1.1959277904 0.7562726964 + HYDROGEN 1.0 -3.8345999239 1.7605161895 -0.8522779625 -------------------- @@ -6769,7 +6770,7 @@ unset echo 69 TORSION 4 2 7 6 -0.0172058 -0.9858211 70 TORSION 4 3 1 6 -0.0029759 -0.1705040 71 TORSION 5 12 13 7 -3.0966011 -177.4221732 - 72 TORSION 6 11 10 14 -3.1402967 -179.9257476 + 72 TORSION 6 11 10 14 -3.1402967 -179.9257477 73 TORSION 6 7 13 12 1.4851927 85.0952714 74 TORSION 6 7 2 16 3.1264708 179.1335806 75 TORSION 6 1 3 17 3.1387496 179.8371057 @@ -6778,7 +6779,7 @@ unset echo 78 TORSION 7 2 4 18 -3.1343161 -179.5830818 79 TORSION 7 6 1 15 3.1331584 179.5167538 80 TORSION 7 13 12 9 0.0501606 2.8739929 - 81 TORSION 8 11 10 14 0.0067994 0.3895771 + 81 TORSION 8 11 10 14 0.0067994 0.3895770 82 TORSION 9 12 5 19 -2.1226507 -121.6189288 83 TORSION 9 12 5 21 2.0726853 118.7561191 84 TORSION 9 12 5 20 -0.0261476 -1.4981490 @@ -6918,11 +6919,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 498.4 ( 8.3 MIN) - TOTAL WALL CLOCK TIME= 498.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 370.6 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 371.3 SECONDS, CPU UTILIZATION IS 99.81% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 498.4 ( 8.3 MIN) - TOTAL WALL CLOCK TIME= 498.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 370.6 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 371.3 SECONDS, CPU UTILIZATION IS 99.81% -------------------------- R-B3LYP SCF CALCULATION @@ -6958,25 +6959,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 135.8 SECONDS ( 10.4 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 95.5 SECONDS ( 7.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 9.8 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1457910197 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3223154890 TOTAL ELECTRON NUMBER = 94.0001777889 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.19 TOTAL CPU TIME = 639.6 ( 10.7 MIN) - TOTAL WALL CLOCK TIME= 639.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.15 TOTAL CPU TIME = 469.8 ( 7.8 MIN) + TOTAL WALL CLOCK TIME= 470.5 SECONDS, CPU UTILIZATION IS 99.84% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 639.8 ( 10.7 MIN) - TOTAL WALL CLOCK TIME= 639.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 470.0 ( 7.8 MIN) + TOTAL WALL CLOCK TIME= 470.7 SECONDS, CPU UTILIZATION IS 99.84% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.78 TOTAL CPU TIME = 673.6 ( 11.2 MIN) - TOTAL WALL CLOCK TIME= 673.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 28.71 TOTAL CPU TIME = 498.7 ( 8.3 MIN) + TOTAL WALL CLOCK TIME= 499.4 SECONDS, CPU UTILIZATION IS 99.85% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.24 TOTAL CPU TIME = 676.8 ( 11.3 MIN) - TOTAL WALL CLOCK TIME= 676.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.79 TOTAL CPU TIME = 501.5 ( 8.4 MIN) + TOTAL WALL CLOCK TIME= 502.2 SECONDS, CPU UTILIZATION IS 99.85% NSERCH= 3 ENERGY= -648.1457910 @@ -7025,7 +7026,7 @@ unset echo 8 SYM.CRD. 1.1783435 0.0003525 9 SYM.CRD. 1.5377509 -0.0004946 10 SYM.CRD. 0.8549350 -0.0003484 - 11 SYM.CRD. 0.0632967 -0.0002316 + 11 SYM.CRD. 0.0632968 -0.0002316 12 SYM.CRD. 0.2429512 0.0002751 13 SYM.CRD. -2.5267956 0.0003849 14 SYM.CRD. 0.2488539 0.0001748 @@ -7099,27 +7100,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0988990362 -0.1971911745 0.3221002384 - CARBON 6.0 0.7450586103 2.0530991217 -0.6130800404 - CARBON 6.0 2.8081883105 0.9684752025 0.0444997842 - CARBON 6.0 2.1286480844 2.0988590147 -0.4274720766 - CARBON 6.0 -3.6549337203 1.0094863157 -0.0697596122 + CARBON 6.0 2.0988990361 -0.1971911744 0.3221002386 + CARBON 6.0 0.7450586102 2.0530991217 -0.6130800405 + CARBON 6.0 2.8081883104 0.9684752026 0.0444997843 + CARBON 6.0 2.1286480843 2.0988590148 -0.4274720766 + CARBON 6.0 -3.6549337202 1.0094863154 -0.0697596119 CARBON 6.0 0.7015103848 -0.2680423361 0.1417114149 - CARBON 6.0 0.0385824580 0.8844423260 -0.3251859307 - OXYGEN 8.0 0.6873991524 -2.5460547337 0.9097725657 - OXYGEN 8.0 -1.9082760978 1.3688274703 1.6036587977 - OXYGEN 8.0 -1.2852444635 -1.6400699476 0.2402825175 - CARBON 6.0 0.0720657099 -1.5660773573 0.4659650933 - CARBON 6.0 -2.2575825246 1.1185986208 0.4554742657 - OXYGEN 8.0 -1.3442610618 0.8926242633 -0.5855460711 - HYDROGEN 1.0 -1.5916184457 -2.5385535588 0.4922736427 - HYDROGEN 1.0 2.5978527792 -1.0874896658 0.6875913776 - HYDROGEN 1.0 0.1947004846 2.9108053759 -0.9813878398 - HYDROGEN 1.0 3.8819074408 0.9982682679 0.1946405144 - HYDROGEN 1.0 2.6706690487 3.0124167013 -0.6492963689 - HYDROGEN 1.0 -3.8005369575 0.0184107259 -0.5096207595 - HYDROGEN 1.0 -4.3623975501 1.1655890200 0.7458554598 - HYDROGEN 1.0 -3.8273198394 1.7528157124 -0.8546344837 + CARBON 6.0 0.0385824580 0.8844423259 -0.3251859307 + OXYGEN 8.0 0.6873991521 -2.5460547338 0.9097725657 + OXYGEN 8.0 -1.9082760975 1.3688274706 1.6036587976 + OXYGEN 8.0 -1.2852444635 -1.6400699473 0.2402825171 + CARBON 6.0 0.0720657097 -1.5660773572 0.4659650934 + CARBON 6.0 -2.2575825244 1.1185986207 0.4554742658 + OXYGEN 8.0 -1.3442610617 0.8926242631 -0.5855460711 + HYDROGEN 1.0 -1.5916184458 -2.5385535587 0.4922736416 + HYDROGEN 1.0 2.5978527791 -1.0874896657 0.6875913779 + HYDROGEN 1.0 0.1947004845 2.9108053758 -0.9813878400 + HYDROGEN 1.0 3.8819074407 0.9982682680 0.1946405146 + HYDROGEN 1.0 2.6706690485 3.0124167013 -0.6492963690 + HYDROGEN 1.0 -3.8005369574 0.0184107254 -0.5096207590 + HYDROGEN 1.0 -4.3623975498 1.1655890197 0.7458554602 + HYDROGEN 1.0 -3.8273198395 1.7528157118 -0.8546344836 -------------------- @@ -7170,12 +7171,12 @@ unset echo 39 BEND 6 7 13 2.1274838 121.8958407 40 BEND 6 1 15 2.0462795 117.2431799 41 BEND 6 11 10 2.0159067 115.5029442 - 42 BEND 7 13 12 2.0982179 120.2190312 + 42 BEND 7 13 12 2.0982179 120.2190311 43 BEND 7 6 11 2.2023234 126.1838366 44 BEND 7 2 16 2.0666920 118.4127288 45 BEND 8 11 10 2.1004815 120.3487245 46 BEND 9 12 13 2.1439073 122.8368413 - 47 BEND 11 10 14 1.8905917 108.3229238 + 47 BEND 11 10 14 1.8905917 108.3229237 48 BEND 12 5 19 1.9085503 109.3518768 49 BEND 12 5 21 1.9274259 110.4333711 50 BEND 12 5 20 1.9098956 109.4289555 @@ -7208,13 +7209,13 @@ unset echo 77 TORSION 7 6 11 8 -3.1055126 -177.9327672 78 TORSION 7 2 4 18 -3.1368941 -179.7307954 79 TORSION 7 6 1 15 3.1350129 179.6230084 - 80 TORSION 7 13 12 9 0.0529624 3.0345227 + 80 TORSION 7 13 12 9 0.0529624 3.0345228 81 TORSION 8 11 10 14 0.0058329 0.3342029 82 TORSION 9 12 5 19 -2.1309230 -122.0928938 83 TORSION 9 12 5 21 2.0843992 119.4272748 84 TORSION 9 12 5 20 -0.0244813 -1.4026741 85 TORSION 11 6 1 15 -0.0076709 -0.4395130 - 86 TORSION 11 6 7 13 -0.0435372 -2.4944978 + 86 TORSION 11 6 7 13 -0.0435372 -2.4944977 87 TORSION 13 12 5 19 1.0152671 58.1705172 88 TORSION 13 12 5 21 -1.0525961 -60.3093142 89 TORSION 13 12 5 20 3.1217088 178.8607368 @@ -7349,11 +7350,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 676.8 ( 11.3 MIN) - TOTAL WALL CLOCK TIME= 676.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 501.5 ( 8.4 MIN) + TOTAL WALL CLOCK TIME= 502.2 SECONDS, CPU UTILIZATION IS 99.85% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 676.9 ( 11.3 MIN) - TOTAL WALL CLOCK TIME= 676.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 501.5 ( 8.4 MIN) + TOTAL WALL CLOCK TIME= 502.2 SECONDS, CPU UTILIZATION IS 99.85% -------------------------- R-B3LYP SCF CALCULATION @@ -7372,9 +7373,9 @@ unset echo * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -648.1425978614 -648.1425978614 0.009425352 0.004186259 0.000000000 1.000000000 25647398 598091 2 1 0 -648.1432209433 -0.0006230819 0.001393311 0.000515373 0.000000000 1.000000000 24189954 711920 - 3 2 0 -648.1432236292 -0.0000026859 0.001020962 0.000835275 0.000000000 1.000000000 22655503 760048 + 3 2 0 -648.1432236291 -0.0000026858 0.001020962 0.000835275 0.000000000 1.000000000 22655503 760048 4 3 0 -648.1432291356 -0.0000055065 0.000510569 0.000423218 0.000000000 1.000000000 21997126 780767 - 5 4 0 -648.1432298473 -0.0000007116 0.000162419 0.000139242 0.000000000 1.000000000 20752869 813169 + 5 4 0 -648.1432298472 -0.0000007116 0.000162419 0.000139242 0.000000000 1.000000000 20752869 813169 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -648.1458965415 -0.0026666943 0.003624585 0.001381532 25647374 598088 @@ -7389,25 +7390,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 95.4 SECONDS ( 7.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.5, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1459434101 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3249721755 TOTAL ELECTRON NUMBER = 94.0000472244 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.60 TOTAL CPU TIME = 818.5 ( 13.6 MIN) - TOTAL WALL CLOCK TIME= 818.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.00 TOTAL CPU TIME = 600.5 ( 10.0 MIN) + TOTAL WALL CLOCK TIME= 601.3 SECONDS, CPU UTILIZATION IS 99.87% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 818.7 ( 13.6 MIN) - TOTAL WALL CLOCK TIME= 818.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 600.7 ( 10.0 MIN) + TOTAL WALL CLOCK TIME= 601.5 SECONDS, CPU UTILIZATION IS 99.87% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 852.4 ( 14.2 MIN) - TOTAL WALL CLOCK TIME= 852.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.16 TOTAL CPU TIME = 630.8 ( 10.5 MIN) + TOTAL WALL CLOCK TIME= 631.7 SECONDS, CPU UTILIZATION IS 99.87% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.25 TOTAL CPU TIME = 855.7 ( 14.3 MIN) - TOTAL WALL CLOCK TIME= 855.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.96 TOTAL CPU TIME = 633.8 ( 10.6 MIN) + TOTAL WALL CLOCK TIME= 634.6 SECONDS, CPU UTILIZATION IS 99.87% NSERCH= 4 ENERGY= -648.1459434 @@ -7530,27 +7531,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1004657691 -0.2004017582 0.3118164172 + CARBON 6.0 2.1004657691 -0.2004017582 0.3118164173 CARBON 6.0 0.7516078381 2.0588275789 -0.6071404099 - CARBON 6.0 2.8132945360 0.9624393525 0.0343695552 - CARBON 6.0 2.1357728491 2.0978270829 -0.4290264320 - CARBON 6.0 -3.6558231059 1.0095853827 -0.0829659800 - CARBON 6.0 0.7012435657 -0.2645739525 0.1396933004 + CARBON 6.0 2.8132945360 0.9624393525 0.0343695554 + CARBON 6.0 2.1357728491 2.0978270828 -0.4290264319 + CARBON 6.0 -3.6558231059 1.0095853825 -0.0829659798 + CARBON 6.0 0.7012435657 -0.2645739526 0.1396933005 CARBON 6.0 0.0403274351 0.8913898878 -0.3233645045 - OXYGEN 8.0 0.6887466403 -2.5425902803 0.9064422317 - OXYGEN 8.0 -1.9185358150 1.3377672485 1.6065237389 - OXYGEN 8.0 -1.2913927450 -1.6310771070 0.2688180070 + OXYGEN 8.0 0.6887466402 -2.5425902803 0.9064422317 + OXYGEN 8.0 -1.9185358149 1.3377672490 1.6065237388 + OXYGEN 8.0 -1.2913927449 -1.6310771072 0.2688180068 CARBON 6.0 0.0704914450 -1.5600980730 0.4715204808 - CARBON 6.0 -2.2620578525 1.1109358833 0.4519026640 - OXYGEN 8.0 -1.3416308497 0.9079978228 -0.5897930448 - HYDROGEN 1.0 -1.5967304575 -2.5284068512 0.5267162533 - HYDROGEN 1.0 2.5945053264 -1.0954405899 0.6725648604 - HYDROGEN 1.0 0.2016300995 2.9191558663 -0.9702434473 - HYDROGEN 1.0 3.8879985929 0.9876411427 0.1783556283 - HYDROGEN 1.0 2.6805096576 3.0099136491 -0.6502553101 - HYDROGEN 1.0 -3.7916006684 0.0289195764 -0.5495624826 - HYDROGEN 1.0 -4.3723282601 1.1477943414 0.7270218006 - HYDROGEN 1.0 -3.8206961305 1.7629569651 -0.8604467302 + CARBON 6.0 -2.2620578525 1.1109358834 0.4519026641 + OXYGEN 8.0 -1.3416308497 0.9079978227 -0.5897930448 + HYDROGEN 1.0 -1.5967304573 -2.5284068515 0.5267162524 + HYDROGEN 1.0 2.5945053264 -1.0954405899 0.6725648606 + HYDROGEN 1.0 0.2016300994 2.9191558662 -0.9702434474 + HYDROGEN 1.0 3.8879985929 0.9876411427 0.1783556285 + HYDROGEN 1.0 2.6805096575 3.0099136491 -0.6502553101 + HYDROGEN 1.0 -3.7916006684 0.0289195761 -0.5495624820 + HYDROGEN 1.0 -4.3723282601 1.1477943414 0.7270218009 + HYDROGEN 1.0 -3.8206961307 1.7629569646 -0.8604467302 -------------------- @@ -7639,7 +7640,7 @@ unset echo 77 TORSION 7 6 11 8 -3.1106628 -178.2278506 78 TORSION 7 2 4 18 -3.1396039 -179.8860531 79 TORSION 7 6 1 15 3.1370467 179.7395334 - 80 TORSION 7 13 12 9 0.0571740 3.2758303 + 80 TORSION 7 13 12 9 0.0571740 3.2758304 81 TORSION 8 11 10 14 0.0055107 0.3157392 82 TORSION 9 12 5 19 -2.1373543 -122.4613795 83 TORSION 9 12 5 21 2.0946742 120.0159914 @@ -7780,11 +7781,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 855.7 ( 14.3 MIN) - TOTAL WALL CLOCK TIME= 855.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 633.8 ( 10.6 MIN) + TOTAL WALL CLOCK TIME= 634.6 SECONDS, CPU UTILIZATION IS 99.87% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 855.8 ( 14.3 MIN) - TOTAL WALL CLOCK TIME= 855.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 633.8 ( 10.6 MIN) + TOTAL WALL CLOCK TIME= 634.7 SECONDS, CPU UTILIZATION IS 99.87% -------------------------- R-B3LYP SCF CALCULATION @@ -7820,25 +7821,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 95.9 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1460650012 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3234127510 TOTAL ELECTRON NUMBER = 93.9999302843 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.61 TOTAL CPU TIME = 997.4 ( 16.6 MIN) - TOTAL WALL CLOCK TIME= 997.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.61 TOTAL CPU TIME = 733.4 ( 12.2 MIN) + TOTAL WALL CLOCK TIME= 734.3 SECONDS, CPU UTILIZATION IS 99.88% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 997.6 ( 16.6 MIN) - TOTAL WALL CLOCK TIME= 997.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 733.6 ( 12.2 MIN) + TOTAL WALL CLOCK TIME= 734.5 SECONDS, CPU UTILIZATION IS 99.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 1031.4 ( 17.2 MIN) - TOTAL WALL CLOCK TIME= 1031.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.05 TOTAL CPU TIME = 763.7 ( 12.7 MIN) + TOTAL WALL CLOCK TIME= 764.6 SECONDS, CPU UTILIZATION IS 99.88% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.25 TOTAL CPU TIME = 1034.6 ( 17.2 MIN) - TOTAL WALL CLOCK TIME= 1034.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.96 TOTAL CPU TIME = 766.6 ( 12.8 MIN) + TOTAL WALL CLOCK TIME= 767.5 SECONDS, CPU UTILIZATION IS 99.88% NSERCH= 5 ENERGY= -648.1460650 @@ -7961,27 +7962,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1046914536 -0.2039373934 0.2985652799 - CARBON 6.0 0.7633590906 2.0678988040 -0.6012159870 - CARBON 6.0 2.8230060186 0.9551005846 0.0192141631 - CARBON 6.0 2.1487719356 2.0972974307 -0.4337407185 - CARBON 6.0 -3.6544622903 0.9917150981 -0.0989779558 - CARBON 6.0 0.7038980117 -0.2568789648 0.1378006797 - CARBON 6.0 0.0471369037 0.9021958385 -0.3209933626 - OXYGEN 8.0 0.6766351600 -2.5367689322 0.9033090389 - OXYGEN 8.0 -1.9295563971 1.2853213384 1.6107360218 - OXYGEN 8.0 -1.3057811561 -1.5946095699 0.3051652712 - CARBON 6.0 0.0624761502 -1.5447797487 0.4801700726 - CARBON 6.0 -2.2648726695 1.0897290197 0.4482016911 - OXYGEN 8.0 -1.3353117398 0.9252732086 -0.5946529756 - HYDROGEN 1.0 -1.6213821338 -2.4865752998 0.5702314743 - HYDROGEN 1.0 2.5960912418 -1.1024932648 0.6536068797 - HYDROGEN 1.0 0.2164716892 2.9328013381 -0.9581482149 - HYDROGEN 1.0 3.8989816968 0.9732396167 0.1543608806 - HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380183 - HYDROGEN 1.0 -3.7735598060 0.0251807591 -0.5995133583 - HYDROGEN 1.0 -4.3814988431 1.1010803690 0.7049635758 - HYDROGEN 1.0 -3.8153651602 1.7601941058 -0.8631106522 + CARBON 6.0 2.1046914535 -0.2039373935 0.2985652798 + CARBON 6.0 0.7633590905 2.0678988040 -0.6012159869 + CARBON 6.0 2.8230060185 0.9551005845 0.0192141631 + CARBON 6.0 2.1487719356 2.0972974306 -0.4337407183 + CARBON 6.0 -3.6544622905 0.9917150985 -0.0989779558 + CARBON 6.0 0.7038980116 -0.2568789649 0.1378006796 + CARBON 6.0 0.0471369036 0.9021958385 -0.3209933626 + OXYGEN 8.0 0.6766351605 -2.5367689322 0.9033090387 + OXYGEN 8.0 -1.9295563974 1.2853213390 1.6107360218 + OXYGEN 8.0 -1.3057811559 -1.5946095707 0.3051652713 + CARBON 6.0 0.0624761504 -1.5447797490 0.4801700725 + CARBON 6.0 -2.2648726697 1.0897290201 0.4482016911 + OXYGEN 8.0 -1.3353117399 0.9252732087 -0.5946529756 + HYDROGEN 1.0 -1.6213821332 -2.4865753008 0.5702314742 + HYDROGEN 1.0 2.5960912416 -1.1024932650 0.6536068795 + HYDROGEN 1.0 0.2164716891 2.9328013381 -0.9581482147 + HYDROGEN 1.0 3.8989816967 0.9732396166 0.1543608806 + HYDROGEN 1.0 2.6981561876 3.0065143057 -0.6552380181 + HYDROGEN 1.0 -3.7735598061 0.0251807594 -0.5995133582 + HYDROGEN 1.0 -4.3814988433 1.1010803696 0.7049635756 + HYDROGEN 1.0 -3.8153651602 1.7601941059 -0.8631106525 -------------------- @@ -8044,7 +8045,7 @@ unset echo 51 BEND 19 5 21 1.8591320 106.5204195 52 BEND 19 5 20 1.9319613 110.6932310 53 BEND 20 5 21 1.9243771 110.2586871 - 54 TORSION 1 6 7 13 3.0697271 175.8824043 + 54 TORSION 1 6 7 13 3.0697271 175.8824044 55 TORSION 1 3 4 18 -3.1410425 -179.9684781 56 TORSION 1 6 7 2 -0.0049946 -0.2861709 57 TORSION 1 3 4 2 0.0009254 0.0530214 @@ -8130,10 +8131,10 @@ unset echo 14 HYDR 3.2504569 3.8809802 2.3225726 * 3.9248981 0.9825818 * 15 HYDR 2.1357703 * 3.3861176 2.4091097 * 5.2056932 3.9481892 16 HYDR 3.4077484 2.1349471 * 5.7959445 3.7307899 4.9407150 - 17 HYDR 3.4237444 3.8817158 4.8233392 6.0158358 5.8056996 + 17 HYDR 3.4237444 3.8817158 4.8233391 6.0158358 5.8056996 18 HYDR 3.9058561 3.4011438 6.1027539 5.4325747 6.1744821 19 HYDR 4.5465171 3.9299430 5.3503548 3.1422134 3.0874092 - 20 HYDR 5.2940522 4.5502700 6.2336192 2.6203798 * 4.1093335 + 20 HYDR 5.2940522 4.5502700 6.2336192 2.6203798 * 4.1093336 21 HYDR 5.0491729 3.9936167 6.4623677 3.1466961 4.3494354 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR @@ -8169,9 +8170,9 @@ unset echo 5 CARB 4.4147615 7.5577138 6.6876455 1.0949468 * 1.0894333 * 6 CARB 3.4077484 3.4237444 3.9058561 4.5465171 5.2940522 7 CARB 2.1349471 * 3.8817158 3.4011438 3.9299430 4.5502700 - 8 OXYG 5.7959445 4.8233392 6.1027539 5.3503548 6.2336192 + 8 OXYG 5.7959445 4.8233391 6.1027539 5.3503548 6.2336192 9 OXYG 3.7307899 6.0158358 5.4325747 3.1422134 2.6203798 * - 10 OXYG 4.9407150 5.8056996 6.1744821 3.0874092 4.1093335 + 10 OXYG 4.9407150 5.8056996 6.1744821 3.0874092 4.1093336 11 CARB 4.7054443 4.6005813 5.3805426 4.2831839 5.1768737 12 CARB 3.3958512 6.1719537 5.4335348 2.1229947 * 2.1321730 * 13 OXYG 2.5632655 * 5.2878304 4.5391738 2.5990852 * 3.3164992 @@ -8211,11 +8212,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 1034.6 ( 17.2 MIN) - TOTAL WALL CLOCK TIME= 1034.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 766.7 ( 12.8 MIN) + TOTAL WALL CLOCK TIME= 767.6 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 1034.7 ( 17.2 MIN) - TOTAL WALL CLOCK TIME= 1034.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 766.7 ( 12.8 MIN) + TOTAL WALL CLOCK TIME= 767.6 SECONDS, CPU UTILIZATION IS 99.89% -------------------------- R-B3LYP SCF CALCULATION @@ -8234,7 +8235,7 @@ unset echo * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -648.1421172010 -648.1421172010 0.017241928 0.007369410 0.000000000 1.000000000 25658836 597527 2 1 0 -648.1438830181 -0.0017658171 0.003663153 0.000912856 0.000000000 1.000000000 24457134 703665 - 3 2 0 -648.1438687700 0.0000142480 0.002457249 0.002671661 0.000000000 1.000000000 23323261 741284 + 3 2 0 -648.1438687701 0.0000142480 0.002457249 0.002671661 0.000000000 1.000000000 23323261 741284 4 3 0 -648.1439098274 -0.0000410574 0.000954468 0.000607512 0.000000000 1.000000000 22817075 757758 5 4 0 -648.1439112516 -0.0000014242 0.000292413 0.000159698 0.000000000 1.000000000 21268484 798949 DFT CODE IS SWITCHING BACK TO THE FINE GRID @@ -8251,25 +8252,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.2 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1461712874 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3206262145 TOTAL ELECTRON NUMBER = 93.9997970910 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.87 TOTAL CPU TIME = 1176.5 ( 19.6 MIN) - TOTAL WALL CLOCK TIME= 1176.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.95 TOTAL CPU TIME = 866.6 ( 14.4 MIN) + TOTAL WALL CLOCK TIME= 867.6 SECONDS, CPU UTILIZATION IS 99.89% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 1176.7 ( 19.6 MIN) - TOTAL WALL CLOCK TIME= 1176.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 866.8 ( 14.4 MIN) + TOTAL WALL CLOCK TIME= 867.8 SECONDS, CPU UTILIZATION IS 99.89% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 1210.5 ( 20.2 MIN) - TOTAL WALL CLOCK TIME= 1210.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.18 TOTAL CPU TIME = 897.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 898.0 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.26 TOTAL CPU TIME = 1213.8 ( 20.2 MIN) - TOTAL WALL CLOCK TIME= 1213.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 900.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 900.9 SECONDS, CPU UTILIZATION IS 99.89% NSERCH= 6 ENERGY= -648.1461713 @@ -8389,27 +8390,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1050429595 -0.2059382207 0.2932901528 - CARBON 6.0 0.7685542075 2.0719153114 -0.5989369818 - CARBON 6.0 2.8267248928 0.9512372125 0.0127107765 - CARBON 6.0 2.1549176293 2.0964573764 -0.4359977670 - CARBON 6.0 -3.6551640706 0.9867125148 -0.1069042126 - CARBON 6.0 0.7041364548 -0.2536526211 0.1373444320 - CARBON 6.0 0.0500266090 0.9076753893 -0.3196886875 - OXYGEN 8.0 0.6740600584 -2.5339970555 0.9005670152 - OXYGEN 8.0 -1.9357387692 1.2635921543 1.6115451698 - OXYGEN 8.0 -1.3102801360 -1.5857101059 0.3227867926 - CARBON 6.0 0.0599563967 -1.5397461010 0.4845952863 - CARBON 6.0 -2.2668638038 1.0825474355 0.4459003307 - OXYGEN 8.0 -1.3332471808 0.9366701373 -0.5965004610 - HYDROGEN 1.0 -1.6267769748 -2.4762326230 0.5916290818 - HYDROGEN 1.0 2.5984570910 -1.1042291475 0.6456535572 - HYDROGEN 1.0 0.2255438180 2.9402161938 -0.9531819921 - HYDROGEN 1.0 3.9032073703 0.9650136722 0.1440353463 - HYDROGEN 1.0 2.7071663171 3.0038915300 -0.6576157842 - HYDROGEN 1.0 -3.7694980698 0.0258064232 -0.6191919151 - HYDROGEN 1.0 -4.3847382985 1.0830728203 0.6964272300 - HYDROGEN 1.0 -3.8165213323 1.7646337680 -0.8613026976 + CARBON 6.0 2.1050429596 -0.2059382207 0.2932901529 + CARBON 6.0 0.7685542074 2.0719153113 -0.5989369819 + CARBON 6.0 2.8267248927 0.9512372126 0.0127107767 + CARBON 6.0 2.1549176291 2.0964573764 -0.4359977669 + CARBON 6.0 -3.6551640706 0.9867125147 -0.1069042124 + CARBON 6.0 0.7041364549 -0.2536526213 0.1373444320 + CARBON 6.0 0.0500266089 0.9076753891 -0.3196886875 + OXYGEN 8.0 0.6740600585 -2.5339970557 0.9005670152 + OXYGEN 8.0 -1.9357387692 1.2635921554 1.6115451698 + OXYGEN 8.0 -1.3102801359 -1.5857101062 0.3227867921 + CARBON 6.0 0.0599563968 -1.5397461012 0.4845952861 + CARBON 6.0 -2.2668638038 1.0825474358 0.4459003308 + OXYGEN 8.0 -1.3332471808 0.9366701370 -0.5965004608 + HYDROGEN 1.0 -1.6267769747 -2.4762326234 0.5916290810 + HYDROGEN 1.0 2.5984570911 -1.1042291474 0.6456535574 + HYDROGEN 1.0 0.2255438178 2.9402161936 -0.9531819922 + HYDROGEN 1.0 3.9032073703 0.9650136724 0.1440353465 + HYDROGEN 1.0 2.7071663169 3.0038915301 -0.6576157840 + HYDROGEN 1.0 -3.7694980698 0.0258064228 -0.6191919143 + HYDROGEN 1.0 -4.3847382985 1.0830728206 0.6964272302 + HYDROGEN 1.0 -3.8165213324 1.7646337674 -0.8613026979 -------------------- @@ -8480,7 +8481,7 @@ unset echo 59 TORSION 1 6 11 8 0.0102460 0.5870514 60 TORSION 2 7 6 11 3.1263161 179.1247204 61 TORSION 2 4 3 17 -3.1384428 -179.8195250 - 62 TORSION 2 7 13 12 -1.8010894 -103.1948216 + 62 TORSION 2 7 13 12 -1.8010894 -103.1948215 63 TORSION 3 1 6 7 0.0053604 0.3071297 64 TORSION 3 4 2 16 -3.1314710 -179.4200721 65 TORSION 3 4 2 7 -0.0033436 -0.1915736 @@ -8499,7 +8500,7 @@ unset echo 78 TORSION 7 2 4 18 3.1385699 179.8268079 79 TORSION 7 6 1 15 3.1412179 179.9785308 80 TORSION 7 13 12 9 0.0724165 4.1491617 - 81 TORSION 8 11 10 14 0.0085098 0.4875783 + 81 TORSION 8 11 10 14 0.0085098 0.4875782 82 TORSION 9 12 5 19 -2.1410218 -122.6715108 83 TORSION 9 12 5 21 2.1061446 120.6731968 84 TORSION 9 12 5 20 -0.0199488 -1.1429795 @@ -8639,11 +8640,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 1213.8 ( 20.2 MIN) - TOTAL WALL CLOCK TIME= 1213.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 900.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 901.0 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 1213.8 ( 20.2 MIN) - TOTAL WALL CLOCK TIME= 1213.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 900.0 ( 15.0 MIN) + TOTAL WALL CLOCK TIME= 901.0 SECONDS, CPU UTILIZATION IS 99.89% -------------------------- R-B3LYP SCF CALCULATION @@ -8660,7 +8661,7 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1437326146 -648.1437326146 0.008086525 0.003484618 0.000000000 1.000000000 25658474 597631 + 1 0 0 -648.1437326147 -648.1437326147 0.008086524 0.003484618 0.000000000 1.000000000 25658474 597631 2 1 0 -648.1441232795 -0.0003906649 0.002735504 0.000796074 0.000000000 1.000000000 24056006 717871 3 2 0 -648.1441113602 0.0000119194 0.001782089 0.002099506 0.000000000 1.000000000 22799995 757908 4 3 0 -648.1441312486 -0.0000198884 0.000514657 0.000262375 0.000000000 1.000000000 22239597 774301 @@ -8679,25 +8680,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1462251937 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3201626703 TOTAL ELECTRON NUMBER = 93.9997823021 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.63 TOTAL CPU TIME = 1355.4 ( 22.6 MIN) - TOTAL WALL CLOCK TIME= 1355.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.89 TOTAL CPU TIME = 999.9 ( 16.7 MIN) + TOTAL WALL CLOCK TIME= 1000.9 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 1355.6 ( 22.6 MIN) - TOTAL WALL CLOCK TIME= 1355.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1000.1 ( 16.7 MIN) + TOTAL WALL CLOCK TIME= 1001.1 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.78 TOTAL CPU TIME = 1389.4 ( 23.2 MIN) - TOTAL WALL CLOCK TIME= 1389.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.08 TOTAL CPU TIME = 1030.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1031.2 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.26 TOTAL CPU TIME = 1392.7 ( 23.2 MIN) - TOTAL WALL CLOCK TIME= 1392.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 1033.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.2 SECONDS, CPU UTILIZATION IS 99.90% NSERCH= 7 ENERGY= -648.1462252 @@ -8817,27 +8818,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1037662172 -0.2072772424 0.2904566621 - CARBON 6.0 0.7747572512 2.0761392076 -0.5991966747 - CARBON 6.0 2.8301884758 0.9473453294 0.0072787036 - CARBON 6.0 2.1623048419 2.0951666167 -0.4396322607 - CARBON 6.0 -3.6537852959 0.9743279570 -0.1134181424 - CARBON 6.0 0.7033652031 -0.2492426133 0.1378413078 - CARBON 6.0 0.0535130554 0.9146347389 -0.3191854572 - OXYGEN 8.0 0.6681625259 -2.5307751645 0.8977977524 - OXYGEN 8.0 -1.9396426820 1.2402378991 1.6128519059 - OXYGEN 8.0 -1.3164477431 -1.5724118302 0.3378573324 - CARBON 6.0 0.0551228872 -1.5329819938 0.4896389502 - CARBON 6.0 -2.2664582832 1.0724966645 0.4439292721 - OXYGEN 8.0 -1.3302309345 0.9501192286 -0.5987573097 - HYDROGEN 1.0 -1.6361667152 -2.4603323650 0.6104037757 - HYDROGEN 1.0 2.6006710481 -1.1039818343 0.6413679769 - HYDROGEN 1.0 0.2377892999 2.9485402222 -0.9520818071 - HYDROGEN 1.0 3.9070512285 0.9552235544 0.1355700937 - HYDROGEN 1.0 2.7181285713 3.0001632085 -0.6621837608 - HYDROGEN 1.0 -3.7640524725 0.0169684026 -0.6325748128 - HYDROGEN 1.0 -4.3823904747 1.0551977995 0.6930351913 - HYDROGEN 1.0 -3.8224982711 1.7639894750 -0.8533837637 + CARBON 6.0 2.1037662173 -0.2072772424 0.2904566621 + CARBON 6.0 0.7747572513 2.0761392077 -0.5991966747 + CARBON 6.0 2.8301884759 0.9473453294 0.0072787035 + CARBON 6.0 2.1623048421 2.0951666166 -0.4396322607 + CARBON 6.0 -3.6537852959 0.9743279564 -0.1134181425 + CARBON 6.0 0.7033652032 -0.2492426132 0.1378413078 + CARBON 6.0 0.0535130555 0.9146347390 -0.3191854571 + OXYGEN 8.0 0.6681625257 -2.5307751646 0.8977977523 + OXYGEN 8.0 -1.9396426822 1.2402378989 1.6128519059 + OXYGEN 8.0 -1.3164477432 -1.5724118297 0.3378573326 + CARBON 6.0 0.0551228871 -1.5329819937 0.4896389502 + CARBON 6.0 -2.2664582832 1.0724966643 0.4439292721 + OXYGEN 8.0 -1.3302309344 0.9501192289 -0.5987573096 + HYDROGEN 1.0 -1.6361667155 -2.4603323644 0.6104037759 + HYDROGEN 1.0 2.6006710483 -1.1039818343 0.6413679767 + HYDROGEN 1.0 0.2377893002 2.9485402224 -0.9520818071 + HYDROGEN 1.0 3.9070512286 0.9552235542 0.1355700935 + HYDROGEN 1.0 2.7181285715 3.0001632084 -0.6621837608 + HYDROGEN 1.0 -3.7640524724 0.0169684019 -0.6325748127 + HYDROGEN 1.0 -4.3823904746 1.0551977987 0.6930351913 + HYDROGEN 1.0 -3.8224982714 1.7639894746 -0.8533837635 -------------------- @@ -8879,7 +8880,7 @@ unset echo 30 BEND 3 1 6 2.1185495 121.3839454 31 BEND 3 1 15 2.1089439 120.8335825 32 BEND 3 4 18 2.0995573 120.2957699 - 33 BEND 4 3 17 2.1002709 120.3366576 + 33 BEND 4 3 17 2.1002709 120.3366577 34 BEND 4 2 16 2.1159374 121.2342814 35 BEND 4 2 7 2.0964581 120.1182031 36 BEND 5 12 13 1.9122244 109.5623867 @@ -8896,7 +8897,7 @@ unset echo 47 BEND 11 10 14 1.8951400 108.5835262 48 BEND 12 5 19 1.9039209 109.0866341 49 BEND 12 5 21 1.9248543 110.2860290 - 50 BEND 12 5 20 1.9165419 109.8097631 + 50 BEND 12 5 20 1.9165419 109.8097630 51 BEND 19 5 21 1.8698618 107.1351921 52 BEND 19 5 20 1.9267673 110.3956341 53 BEND 20 5 21 1.9213842 110.0872051 @@ -8908,18 +8909,18 @@ unset echo 59 TORSION 1 6 11 8 0.0016694 0.0956480 60 TORSION 2 7 6 11 3.1232455 178.9487867 61 TORSION 2 4 3 17 -3.1393165 -179.8695844 - 62 TORSION 2 7 13 12 -1.8250734 -104.5690043 + 62 TORSION 2 7 13 12 -1.8250734 -104.5690044 63 TORSION 3 1 6 7 0.0058633 0.3359398 64 TORSION 3 4 2 16 -3.1316763 -179.4318328 65 TORSION 3 4 2 7 -0.0042624 -0.2442164 66 TORSION 3 1 6 11 -3.1287749 -179.2655949 - 67 TORSION 4 2 7 13 -3.0640893 -175.5593831 + 67 TORSION 4 2 7 13 -3.0640893 -175.5593830 68 TORSION 4 3 1 15 -3.1367793 -179.7242153 69 TORSION 4 2 7 6 0.0099334 0.5691403 70 TORSION 4 3 1 6 -0.0004611 -0.0264202 71 TORSION 5 12 13 7 -3.0627689 -175.4837296 72 TORSION 6 11 10 14 -3.1276839 -179.2030860 - 73 TORSION 6 7 13 12 1.3852144 79.3669406 + 73 TORSION 6 7 13 12 1.3852144 79.3669405 74 TORSION 6 7 2 16 3.1377120 179.7776523 75 TORSION 6 1 3 17 3.1384357 179.8191183 76 TORSION 7 6 11 10 0.0089430 0.5123981 @@ -8933,7 +8934,7 @@ unset echo 84 TORSION 9 12 5 20 -0.0200571 -1.1491874 85 TORSION 11 6 1 15 0.0076987 0.4411050 86 TORSION 11 6 7 13 -0.0900458 -5.1592432 - 87 TORSION 13 12 5 19 1.0146618 58.1358397 + 87 TORSION 13 12 5 19 1.0146618 58.1358398 88 TORSION 13 12 5 21 -1.0344495 -59.2695894 89 TORSION 13 12 5 20 3.1283461 179.2410277 90 TORSION 13 7 2 16 0.0636893 3.6491289 @@ -9067,11 +9068,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 1392.7 ( 23.2 MIN) - TOTAL WALL CLOCK TIME= 1392.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1033.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.2 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 1392.7 ( 23.2 MIN) - TOTAL WALL CLOCK TIME= 1392.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 1033.2 ( 17.2 MIN) + TOTAL WALL CLOCK TIME= 1034.2 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- R-B3LYP SCF CALCULATION @@ -9107,25 +9108,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.1 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1462895633 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3200055081 TOTAL ELECTRON NUMBER = 93.9997986685 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.78 TOTAL CPU TIME = 1534.5 ( 25.6 MIN) - TOTAL WALL CLOCK TIME= 1534.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.77 TOTAL CPU TIME = 1133.0 ( 18.9 MIN) + TOTAL WALL CLOCK TIME= 1134.1 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 1534.7 ( 25.6 MIN) - TOTAL WALL CLOCK TIME= 1534.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1133.2 ( 18.9 MIN) + TOTAL WALL CLOCK TIME= 1134.2 SECONDS, CPU UTILIZATION IS 99.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 1568.5 ( 26.1 MIN) - TOTAL WALL CLOCK TIME= 1568.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.11 TOTAL CPU TIME = 1163.3 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1164.4 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.26 TOTAL CPU TIME = 1571.8 ( 26.2 MIN) - TOTAL WALL CLOCK TIME= 1571.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.95 TOTAL CPU TIME = 1166.2 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1167.3 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 8 ENERGY= -648.1462896 @@ -9244,27 +9245,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1021751043 -0.2067476843 0.2926380286 - CARBON 6.0 0.7776775750 2.0769326729 -0.6019576890 - CARBON 6.0 2.8310230884 0.9462023116 0.0074797877 + CARBON 6.0 2.1021751044 -0.2067476843 0.2926380284 + CARBON 6.0 0.7776775750 2.0769326730 -0.6019576889 + CARBON 6.0 2.8310230884 0.9462023115 0.0074797876 CARBON 6.0 2.1655156639 2.0940658601 -0.4418924584 - CARBON 6.0 -3.6524496969 0.9651539581 -0.1127156526 - CARBON 6.0 0.7020337230 -0.2472419286 0.1390655459 - CARBON 6.0 0.0544132816 0.9176004571 -0.3198109159 - OXYGEN 8.0 0.6642261349 -2.5293619937 0.8966869513 - OXYGEN 8.0 -1.9390051791 1.2350430089 1.6129978390 - OXYGEN 8.0 -1.3185388865 -1.5680058695 0.3384112601 - CARBON 6.0 0.0525364207 -1.5301781791 0.4910326623 - CARBON 6.0 -2.2651220715 1.0684929224 0.4439411394 - OXYGEN 8.0 -1.3288903871 0.9560256081 -0.5992690938 - HYDROGEN 1.0 -1.6400013413 -2.4549782020 0.6119402501 - HYDROGEN 1.0 2.5988289850 -1.1031510111 0.6447142396 - HYDROGEN 1.0 0.2430002079 2.9502618161 -0.9559061990 - HYDROGEN 1.0 3.9078766315 0.9514371528 0.1359067921 + CARBON 6.0 -3.6524496969 0.9651539578 -0.1127156527 + CARBON 6.0 0.7020337231 -0.2472419286 0.1390655459 + CARBON 6.0 0.0544132817 0.9176004571 -0.3198109159 + OXYGEN 8.0 0.6642261348 -2.5293619937 0.8966869512 + OXYGEN 8.0 -1.9390051792 1.2350430089 1.6129978390 + OXYGEN 8.0 -1.3185388866 -1.5680058692 0.3384112603 + CARBON 6.0 0.0525364206 -1.5301781790 0.4910326622 + CARBON 6.0 -2.2651220715 1.0684929223 0.4439411394 + OXYGEN 8.0 -1.3288903870 0.9560256080 -0.5992690938 + HYDROGEN 1.0 -1.6400013416 -2.4549782016 0.6119402503 + HYDROGEN 1.0 2.5988289851 -1.1031510112 0.6447142394 + HYDROGEN 1.0 0.2430002079 2.9502618162 -0.9559061988 + HYDROGEN 1.0 3.9078766316 0.9514371527 0.1359067919 HYDROGEN 1.0 2.7225911772 2.9979862852 -0.6656977242 - HYDROGEN 1.0 -3.7620703042 0.0064728478 -0.6289006372 - HYDROGEN 1.0 -4.3778804948 1.0405596378 0.6977683594 - HYDROGEN 1.0 -3.8294207075 1.7588839546 -0.8458385877 + HYDROGEN 1.0 -3.7620703040 0.0064728475 -0.6289006373 + HYDROGEN 1.0 -4.3778804949 1.0405596375 0.6977683592 + HYDROGEN 1.0 -3.8294207074 1.7588839542 -0.8458385880 -------------------- @@ -9360,8 +9361,8 @@ unset echo 84 TORSION 9 12 5 20 -0.0207307 -1.1877815 85 TORSION 11 6 1 15 0.0071796 0.4113636 86 TORSION 11 6 7 13 -0.0880811 -5.0466727 - 87 TORSION 13 12 5 19 1.0230380 58.6157607 - 88 TORSION 13 12 5 21 -1.0387774 -59.5175595 + 87 TORSION 13 12 5 19 1.0230380 58.6157606 + 88 TORSION 13 12 5 21 -1.0387774 -59.5175594 89 TORSION 13 12 5 20 3.1299937 179.3354286 90 TORSION 13 7 2 16 0.0640733 3.6711316 91 TORSION 15 1 3 17 0.0019108 0.1094811 @@ -9494,11 +9495,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 1571.8 ( 26.2 MIN) - TOTAL WALL CLOCK TIME= 1571.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1166.2 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1167.3 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 1571.8 ( 26.2 MIN) - TOTAL WALL CLOCK TIME= 1571.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 1166.3 ( 19.4 MIN) + TOTAL WALL CLOCK TIME= 1167.4 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION @@ -9534,25 +9535,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.0 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1463239912 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3210307921 TOTAL ELECTRON NUMBER = 93.9998221962 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.72 TOTAL CPU TIME = 1713.5 ( 28.6 MIN) - TOTAL WALL CLOCK TIME= 1713.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.76 TOTAL CPU TIME = 1266.0 ( 21.1 MIN) + TOTAL WALL CLOCK TIME= 1267.2 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 1713.7 ( 28.6 MIN) - TOTAL WALL CLOCK TIME= 1713.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1266.2 ( 21.1 MIN) + TOTAL WALL CLOCK TIME= 1267.4 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.77 TOTAL CPU TIME = 1747.5 ( 29.1 MIN) - TOTAL WALL CLOCK TIME= 1747.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.19 TOTAL CPU TIME = 1296.4 ( 21.6 MIN) + TOTAL WALL CLOCK TIME= 1297.6 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 1750.8 ( 29.2 MIN) - TOTAL WALL CLOCK TIME= 1750.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 1299.4 ( 21.7 MIN) + TOTAL WALL CLOCK TIME= 1300.5 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 9 ENERGY= -648.1463240 @@ -9672,27 +9673,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.1005810639 -0.2056369108 0.2961907806 - CARBON 6.0 0.7814587370 2.0773488445 -0.6062861000 - CARBON 6.0 2.8319885860 0.9448186242 0.0083823691 - CARBON 6.0 2.1691386975 2.0923978826 -0.4451679263 - CARBON 6.0 -3.6500293081 0.9526838800 -0.1110871091 - CARBON 6.0 0.7002904943 -0.2447375428 0.1407450749 - CARBON 6.0 0.0549644812 0.9208056746 -0.3208362265 - OXYGEN 8.0 0.6590565069 -2.5275899556 0.8958276875 - OXYGEN 8.0 -1.9380254179 1.2304161162 1.6143904664 - OXYGEN 8.0 -1.3211604503 -1.5620715258 0.3365428221 - CARBON 6.0 0.0493819326 -1.5264511789 0.4918874919 - CARBON 6.0 -2.2634875551 1.0637060089 0.4449348393 - OXYGEN 8.0 -1.3271628279 0.9625941167 -0.5993290234 - HYDROGEN 1.0 -1.6446854907 -2.4477854786 0.6110306953 - HYDROGEN 1.0 2.5932733738 -1.1035061213 0.6504519955 - HYDROGEN 1.0 0.2475195671 2.9504637171 -0.9620240593 - HYDROGEN 1.0 3.9088120331 0.9477046537 0.1372274520 - HYDROGEN 1.0 2.7273399627 2.9951281525 -0.6710021332 - HYDROGEN 1.0 -3.7565203883 -0.0073549047 -0.6249003706 - HYDROGEN 1.0 -4.3733417489 1.0219359129 0.7023632070 - HYDROGEN 1.0 -3.8359928130 1.7490364636 -0.8387219605 + CARBON 6.0 2.1005810640 -0.2056369109 0.2961907805 + CARBON 6.0 0.7814587372 2.0773488445 -0.6062861001 + CARBON 6.0 2.8319885862 0.9448186241 0.0083823690 + CARBON 6.0 2.1691386977 2.0923978826 -0.4451679265 + CARBON 6.0 -3.6500293080 0.9526838794 -0.1110871093 + CARBON 6.0 0.7002904943 -0.2447375427 0.1407450750 + CARBON 6.0 0.0549644812 0.9208056748 -0.3208362264 + OXYGEN 8.0 0.6590565067 -2.5275899556 0.8958276873 + OXYGEN 8.0 -1.9380254182 1.2304161162 1.6143904665 + OXYGEN 8.0 -1.3211604504 -1.5620715254 0.3365428223 + CARBON 6.0 0.0493819326 -1.5264511788 0.4918874919 + CARBON 6.0 -2.2634875552 1.0637060088 0.4449348394 + OXYGEN 8.0 -1.3271628278 0.9625941170 -0.5993290232 + HYDROGEN 1.0 -1.6446854908 -2.4477854781 0.6110306956 + HYDROGEN 1.0 2.5932733737 -1.1035061214 0.6504519955 + HYDROGEN 1.0 0.2475195672 2.9504637172 -0.9620240593 + HYDROGEN 1.0 3.9088120332 0.9477046534 0.1372274517 + HYDROGEN 1.0 2.7273399629 2.9951281524 -0.6710021335 + HYDROGEN 1.0 -3.7565203879 -0.0073549053 -0.6249003706 + HYDROGEN 1.0 -4.3733417489 1.0219359121 0.7023632068 + HYDROGEN 1.0 -3.8359928131 1.7490364630 -0.8387219606 -------------------- @@ -9763,7 +9764,7 @@ unset echo 59 TORSION 1 6 11 8 -0.0045103 -0.2584224 60 TORSION 2 7 6 11 3.1294556 179.3045983 61 TORSION 2 4 3 17 -3.1406311 -179.9449066 - 62 TORSION 2 7 13 12 -1.8503908 -106.0195820 + 62 TORSION 2 7 13 12 -1.8503908 -106.0195821 63 TORSION 3 1 6 7 0.0026242 0.1503572 64 TORSION 3 4 2 16 -3.1343339 -179.5841035 65 TORSION 3 4 2 7 -0.0037576 -0.2152959 @@ -9773,7 +9774,7 @@ unset echo 69 TORSION 4 2 7 6 0.0071684 0.4107191 70 TORSION 4 3 1 6 0.0006268 0.0359154 71 TORSION 5 12 13 7 -3.0448960 -174.4596907 - 72 TORSION 6 11 10 14 -3.1249808 -179.0482097 + 72 TORSION 6 11 10 14 -3.1249808 -179.0482096 73 TORSION 6 7 13 12 1.3599703 77.9205593 74 TORSION 6 7 2 16 3.1380344 179.7961273 75 TORSION 6 1 3 17 3.1411594 179.9751753 @@ -9781,8 +9782,8 @@ unset echo 77 TORSION 7 6 11 8 -3.1405826 -179.9421263 78 TORSION 7 2 4 18 3.1396161 179.8867526 79 TORSION 7 6 1 15 -3.1408231 -179.9559062 - 80 TORSION 7 13 12 9 0.1080562 6.1911640 - 81 TORSION 8 11 10 14 0.0226180 1.2959143 + 80 TORSION 7 13 12 9 0.1080562 6.1911641 + 81 TORSION 8 11 10 14 0.0226180 1.2959144 82 TORSION 9 12 5 19 -2.1230921 -121.6442180 83 TORSION 9 12 5 21 2.0880494 119.6364169 84 TORSION 9 12 5 20 -0.0214008 -1.2261752 @@ -9812,7 +9813,7 @@ unset echo 9 OXYG 4.4844443 3.6116885 5.0412163 4.6747824 2.4465006 * 10 OXYG 3.6810132 4.3075880 4.8621841 5.1135513 3.4565875 11 CARB 2.4475019 * 3.8378765 3.7528458 4.2973841 4.4939217 - 12 CARB 4.5473565 3.3770157 5.1155243 4.6366653 1.4979934 * + 12 CARB 4.5473565 3.3770157 5.1155244 4.6366653 1.4979934 * 13 OXYG 3.7304353 2.3851649 * 4.2033522 3.6775463 2.3736443 * 14 HYDR 4.3764570 5.2768245 5.6492087 6.0227963 4.0132343 15 HYDR 1.0837047 * 3.8703877 2.1598316 * 3.4050074 6.6171510 @@ -9851,7 +9852,7 @@ unset echo 1 CARB 2.4475019 * 4.5473565 3.7304353 4.3764570 1.0837047 * 2 CARB 3.8378765 3.3770157 2.3851649 * 5.2768245 3.8703877 - 3 CARB 3.7528458 5.1155243 4.2033522 5.6492087 2.1598316 * + 3 CARB 3.7528458 5.1155244 4.2033522 5.6492087 2.1598316 * 4 CARB 4.2973841 4.6366653 3.6775463 6.0227963 3.4050074 5 CARB 4.4939217 1.4979934 * 2.3736443 * 4.0132343 6.6171510 6 CARB 1.4797881 * 3.2540031 2.4730399 * 3.2516920 2.1402497 * @@ -9922,11 +9923,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 1750.8 ( 29.2 MIN) - TOTAL WALL CLOCK TIME= 1750.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1299.4 ( 21.7 MIN) + TOTAL WALL CLOCK TIME= 1300.6 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 1750.8 ( 29.2 MIN) - TOTAL WALL CLOCK TIME= 1751.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1299.4 ( 21.7 MIN) + TOTAL WALL CLOCK TIME= 1300.6 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION @@ -9962,25 +9963,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.1 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1463546343 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3219067875 + DFT EXCHANGE + CORRELATION ENERGY = -69.3219067876 TOTAL ELECTRON NUMBER = 93.9998563079 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.71 TOTAL CPU TIME = 1892.5 ( 31.5 MIN) - TOTAL WALL CLOCK TIME= 1892.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.85 TOTAL CPU TIME = 1399.3 ( 23.3 MIN) + TOTAL WALL CLOCK TIME= 1400.5 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 1892.7 ( 31.5 MIN) - TOTAL WALL CLOCK TIME= 1892.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1399.4 ( 23.3 MIN) + TOTAL WALL CLOCK TIME= 1400.7 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 1926.5 ( 32.1 MIN) - TOTAL WALL CLOCK TIME= 1926.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.15 TOTAL CPU TIME = 1429.6 ( 23.8 MIN) + TOTAL WALL CLOCK TIME= 1430.9 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 1929.8 ( 32.2 MIN) - TOTAL WALL CLOCK TIME= 1929.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 1432.6 ( 23.9 MIN) + TOTAL WALL CLOCK TIME= 1433.8 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 10 ENERGY= -648.1463546 @@ -10101,26 +10102,26 @@ unset echo ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.0994144115 -0.2042864159 0.3006217124 - CARBON 6.0 0.7849669531 2.0770202785 -0.6112793129 - CARBON 6.0 2.8327791758 0.9436396267 0.0100443337 - CARBON 6.0 2.1721229783 2.0905036927 -0.4487179812 - CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095006 + CARBON 6.0 0.7849669530 2.0770202784 -0.6112793128 + CARBON 6.0 2.8327791758 0.9436396268 0.0100443338 + CARBON 6.0 2.1721229782 2.0905036928 -0.4487179811 + CARBON 6.0 -3.6482258755 0.9416958073 -0.1084095005 CARBON 6.0 0.6987812030 -0.2425570806 0.1426605283 - CARBON 6.0 0.0551544691 0.9230994083 -0.3217660524 - OXYGEN 8.0 0.6550571814 -2.5261220727 0.8954327499 - OXYGEN 8.0 -1.9373631122 1.2290136343 1.6158438020 - OXYGEN 8.0 -1.3229665806 -1.5587746953 0.3320707857 - CARBON 6.0 0.0471021792 -1.5236782425 0.4917579067 - CARBON 6.0 -2.2626173994 1.0605692133 0.4468255076 - OXYGEN 8.0 -1.3260482442 0.9685717628 -0.5984418511 - HYDROGEN 1.0 -1.6476425009 -2.4439605827 0.6071609930 + CARBON 6.0 0.0551544690 0.9230994083 -0.3217660523 + OXYGEN 8.0 0.6550571815 -2.5261220727 0.8954327498 + OXYGEN 8.0 -1.9373631122 1.2290136348 1.6158438019 + OXYGEN 8.0 -1.3229665805 -1.5587746955 0.3320707856 + CARBON 6.0 0.0471021792 -1.5236782427 0.4917579066 + CARBON 6.0 -2.2626173994 1.0605692135 0.4468255076 + OXYGEN 8.0 -1.3260482443 0.9685717626 -0.5984418510 + HYDROGEN 1.0 -1.6476425007 -2.4439605830 0.6071609928 HYDROGEN 1.0 2.5868524980 -1.1041112242 0.6575463753 - HYDROGEN 1.0 0.2506346453 2.9490795969 -0.9692397576 - HYDROGEN 1.0 3.9095416769 0.9453548796 0.1395741103 - HYDROGEN 1.0 2.7313317129 2.9920351512 -0.6768934239 - HYDROGEN 1.0 -3.7502839890 -0.0193183349 -0.6210991108 - HYDROGEN 1.0 -4.3711017818 1.0063743336 0.7060432703 - HYDROGEN 1.0 -3.8407994519 1.7382539895 -0.8339810770 + HYDROGEN 1.0 0.2506346451 2.9490795968 -0.9692397575 + HYDROGEN 1.0 3.9095416768 0.9453548797 0.1395741104 + HYDROGEN 1.0 2.7313317127 2.9920351513 -0.6768934237 + HYDROGEN 1.0 -3.7502839890 -0.0193183350 -0.6210991104 + HYDROGEN 1.0 -4.3711017818 1.0063743340 0.7060432704 + HYDROGEN 1.0 -3.8407994519 1.7382539892 -0.8339810772 -------------------- @@ -10175,7 +10176,7 @@ unset echo 43 BEND 7 6 11 2.2050441 126.3397233 44 BEND 7 2 16 2.0669596 118.4280641 45 BEND 8 11 10 2.0989838 120.2629148 - 46 BEND 9 12 13 2.1428712 122.7774735 + 46 BEND 9 12 13 2.1428712 122.7774734 47 BEND 11 10 14 1.8952098 108.5875217 48 BEND 12 5 19 1.9069148 109.2581692 49 BEND 12 5 21 1.9292440 110.5375386 @@ -10188,7 +10189,7 @@ unset echo 56 TORSION 1 6 7 2 -0.0029165 -0.1671045 57 TORSION 1 3 4 2 0.0005376 0.0308019 58 TORSION 1 6 11 10 -3.1382685 -179.8095383 - 59 TORSION 1 6 11 8 -0.0053002 -0.3036791 + 59 TORSION 1 6 11 8 -0.0053002 -0.3036790 60 TORSION 2 7 6 11 3.1353227 179.6407586 61 TORSION 2 4 3 17 -3.1411389 -179.9739996 62 TORSION 2 7 13 12 -1.8626725 -106.7232700 @@ -10350,11 +10351,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 1929.8 ( 32.2 MIN) - TOTAL WALL CLOCK TIME= 1930.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1432.6 ( 23.9 MIN) + TOTAL WALL CLOCK TIME= 1433.9 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 1929.8 ( 32.2 MIN) - TOTAL WALL CLOCK TIME= 1930.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1432.6 ( 23.9 MIN) + TOTAL WALL CLOCK TIME= 1433.9 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION @@ -10390,25 +10391,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.1 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1463792784 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3225430754 TOTAL ELECTRON NUMBER = 93.9998925751 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.79 TOTAL CPU TIME = 2071.6 ( 34.5 MIN) - TOTAL WALL CLOCK TIME= 2071.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 100.09 TOTAL CPU TIME = 1532.7 ( 25.5 MIN) + TOTAL WALL CLOCK TIME= 1534.0 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 2071.8 ( 34.5 MIN) - TOTAL WALL CLOCK TIME= 2072.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 1532.9 ( 25.5 MIN) + TOTAL WALL CLOCK TIME= 1534.2 SECONDS, CPU UTILIZATION IS 99.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.78 TOTAL CPU TIME = 2105.6 ( 35.1 MIN) - TOTAL WALL CLOCK TIME= 2105.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.16 TOTAL CPU TIME = 1563.0 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1564.4 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 2108.9 ( 35.1 MIN) - TOTAL WALL CLOCK TIME= 2109.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.99 TOTAL CPU TIME = 1566.0 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1567.4 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 11 ENERGY= -648.1463793 @@ -10528,27 +10529,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0983361439 -0.2027956197 0.3058201686 - CARBON 6.0 0.7894921165 2.0766943627 -0.6176922922 - CARBON 6.0 2.8340317685 0.9420143233 0.0116128221 - CARBON 6.0 2.1759853368 2.0880674156 -0.4537095863 - CARBON 6.0 -3.6463398265 0.9289019573 -0.1058669867 - CARBON 6.0 0.6973560924 -0.2396042785 0.1450177988 - CARBON 6.0 0.0558308100 0.9258856529 -0.3227429017 - OXYGEN 8.0 0.6503318162 -2.5239482275 0.8955091422 - OXYGEN 8.0 -1.9373967297 1.2259949174 1.6187979802 - OXYGEN 8.0 -1.3254637556 -1.5548294313 0.3267576592 - CARBON 6.0 0.0443846084 -1.5202582816 0.4913649716 - CARBON 6.0 -2.2620953830 1.0567149564 0.4496087249 - OXYGEN 8.0 -1.3249125815 0.9763414166 -0.5970088135 - HYDROGEN 1.0 -1.6512716287 -2.4393936769 0.6025447471 - HYDROGEN 1.0 2.5803065442 -1.1043793970 0.6659546772 - HYDROGEN 1.0 0.2550902413 2.9476230394 -0.9784737970 - HYDROGEN 1.0 3.9107347486 0.9427277684 0.1417681754 - HYDROGEN 1.0 2.7370325025 2.9876865053 -0.6849556419 - HYDROGEN 1.0 -3.7408179742 -0.0316003175 -0.6210045476 - HYDROGEN 1.0 -4.3707612742 0.9872797775 0.7076187418 - HYDROGEN 1.0 -3.8439874264 1.7249105757 -0.8308093209 + CARBON 6.0 2.0983361438 -0.2027956196 0.3058201689 + CARBON 6.0 0.7894921165 2.0766943626 -0.6176922923 + CARBON 6.0 2.8340317684 0.9420143233 0.0116128223 + CARBON 6.0 2.1759853368 2.0880674155 -0.4537095863 + CARBON 6.0 -3.6463398264 0.9289019568 -0.1058669863 + CARBON 6.0 0.6973560923 -0.2396042784 0.1450177989 + CARBON 6.0 0.0558308100 0.9258856529 -0.3227429018 + OXYGEN 8.0 0.6503318161 -2.5239482275 0.8955091422 + OXYGEN 8.0 -1.9373967293 1.2259949178 1.6187979801 + OXYGEN 8.0 -1.3254637557 -1.5548294315 0.3267576588 + CARBON 6.0 0.0443846083 -1.5202582816 0.4913649715 + CARBON 6.0 -2.2620953829 1.0567149565 0.4496087250 + OXYGEN 8.0 -1.3249125815 0.9763414167 -0.5970088136 + HYDROGEN 1.0 -1.6512716287 -2.4393936770 0.6025447468 + HYDROGEN 1.0 2.5803065438 -1.1043793970 0.6659546776 + HYDROGEN 1.0 0.2550902413 2.9476230392 -0.9784737973 + HYDROGEN 1.0 3.9107347485 0.9427277684 0.1417681758 + HYDROGEN 1.0 2.7370325026 2.9876865052 -0.6849556420 + HYDROGEN 1.0 -3.7408179740 -0.0316003181 -0.6210045471 + HYDROGEN 1.0 -4.3707612741 0.9872797772 0.7076187422 + HYDROGEN 1.0 -3.8439874266 1.7249105750 -0.8308093208 -------------------- @@ -10611,7 +10612,7 @@ unset echo 51 BEND 19 5 21 1.8870526 108.1201480 52 BEND 19 5 20 1.9185428 109.9244072 53 BEND 20 5 21 1.9124563 109.5756731 - 54 TORSION 1 6 7 13 3.0724904 176.0407338 + 54 TORSION 1 6 7 13 3.0724904 176.0407339 55 TORSION 1 3 4 18 3.1395391 179.8823413 56 TORSION 1 6 7 2 0.0015466 0.0886148 57 TORSION 1 3 4 2 0.0015636 0.0895852 @@ -10619,14 +10620,14 @@ unset echo 59 TORSION 1 6 11 8 -0.0049391 -0.2829904 60 TORSION 2 7 6 11 -3.1401370 -179.9165962 61 TORSION 2 4 3 17 -3.1415122 -179.9953913 - 62 TORSION 2 7 13 12 -1.8784205 -107.6255660 + 62 TORSION 2 7 13 12 -1.8784205 -107.6255661 63 TORSION 3 1 6 7 -0.0027594 -0.1581028 64 TORSION 3 4 2 16 -3.1385248 -179.8242251 65 TORSION 3 4 2 7 -0.0027573 -0.1579821 66 TORSION 3 1 6 11 3.1389146 179.8465575 67 TORSION 4 2 7 13 -3.0740527 -176.1302449 - 68 TORSION 4 3 1 15 3.1400119 179.9094283 - 69 TORSION 4 2 7 6 0.0011744 0.0672859 + 68 TORSION 4 3 1 15 3.1400119 179.9094282 + 69 TORSION 4 2 7 6 0.0011744 0.0672858 70 TORSION 4 3 1 6 0.0012326 0.0706243 71 TORSION 5 12 13 7 -3.0224743 -173.1750201 72 TORSION 6 11 10 14 -3.1209214 -178.8156264 @@ -10671,7 +10672,7 @@ unset echo 12 CARB 4.5409696 3.3899374 5.1162006 4.6450223 1.4970044 * 13 OXYG 3.7315005 2.3836761 * 4.2033816 3.6759700 2.3732879 * 14 HYDR 4.3760684 5.2764910 5.6481030 6.0217500 3.9783866 - 15 HYDR 1.0839030 * 3.8696248 2.1633925 * 3.4071748 6.5955339 + 15 HYDR 1.0839030 * 3.8696248 2.1633925 * 3.4071748 6.5955338 16 HYDR 3.8693803 1.0836353 * 3.4137483 2.1688825 * 4.4785973 17 HYDR 2.1503315 * 3.4065842 1.0845415 * 2.1623488 * 7.5611435 18 HYDR 3.4012859 2.1511264 * 2.1631900 * 1.0851558 * 6.7321155 @@ -10709,7 +10710,7 @@ unset echo 2 CARB 3.8370902 3.3899374 2.3836761 * 5.2764910 3.8696248 3 CARB 3.7516769 5.1162006 4.2033816 5.6481030 2.1633925 * 4 CARB 4.2961497 4.6450223 3.6759700 6.0217500 3.4071748 - 5 CARB 4.4695099 1.4970044 * 2.3732879 * 3.9783866 6.5955339 + 5 CARB 4.4695099 1.4970044 * 2.3732879 * 3.9783866 6.5955338 6 CARB 1.4786490 * 3.2452384 2.4736002 * 3.2503010 2.1365190 * 7 CARB 2.5780851 * 2.4467172 * 1.4086234 * 3.8852878 3.3871045 8 OXYG 1.2401202 * 4.6370474 4.2873334 2.3217140 * 2.4067973 * @@ -10778,11 +10779,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 2108.9 ( 35.1 MIN) - TOTAL WALL CLOCK TIME= 2109.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1566.0 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1567.4 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 2108.9 ( 35.1 MIN) - TOTAL WALL CLOCK TIME= 2109.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1566.1 ( 26.1 MIN) + TOTAL WALL CLOCK TIME= 1567.4 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- R-B3LYP SCF CALCULATION @@ -10818,25 +10819,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464042597 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3223661793 TOTAL ELECTRON NUMBER = 93.9999407687 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.90 TOTAL CPU TIME = 2250.8 ( 37.5 MIN) - TOTAL WALL CLOCK TIME= 2251.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.89 TOTAL CPU TIME = 1665.9 ( 27.8 MIN) + TOTAL WALL CLOCK TIME= 1667.4 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 2251.0 ( 37.5 MIN) - TOTAL WALL CLOCK TIME= 2251.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1666.1 ( 27.8 MIN) + TOTAL WALL CLOCK TIME= 1667.6 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 2284.8 ( 38.1 MIN) - TOTAL WALL CLOCK TIME= 2285.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.18 TOTAL CPU TIME = 1696.3 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1697.7 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 2288.1 ( 38.1 MIN) - TOTAL WALL CLOCK TIME= 2288.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.99 TOTAL CPU TIME = 1699.3 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1700.7 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 12 ENERGY= -648.1464043 @@ -10956,27 +10957,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0969401145 -0.2011744990 0.3118845178 - CARBON 6.0 0.7933784538 2.0759683031 -0.6248871972 - CARBON 6.0 2.8347825045 0.9408704948 0.0138874242 - CARBON 6.0 2.1792895877 2.0856506992 -0.4590043994 - CARBON 6.0 -3.6450173577 0.9181352894 -0.1022318762 - CARBON 6.0 0.6960128074 -0.2367661341 0.1476663843 - CARBON 6.0 0.0566281340 0.9281948863 -0.3238101784 - OXYGEN 8.0 0.6463954963 -2.5216828330 0.8967493494 - OXYGEN 8.0 -1.9367181084 1.2239055313 1.6215869374 - OXYGEN 8.0 -1.3274819683 -1.5532838008 0.3191075462 - CARBON 6.0 0.0419991989 -1.5178021024 0.4904019770 - CARBON 6.0 -2.2615372703 1.0539525087 0.4528465668 - OXYGEN 8.0 -1.3244456677 0.9837547148 -0.5952854270 - HYDROGEN 1.0 -1.6539948605 -2.4376937883 0.5948907904 - HYDROGEN 1.0 2.5758660536 -1.1029156611 0.6756432910 - HYDROGEN 1.0 0.2599505117 2.9460243728 -0.9892154912 - HYDROGEN 1.0 3.9113308089 0.9411272337 0.1453151447 - HYDROGEN 1.0 2.7426101735 2.9829976588 -0.6935507634 - HYDROGEN 1.0 -3.7316500498 -0.0410263399 -0.6214133573 - HYDROGEN 1.0 -4.3713074962 0.9710262479 0.7096442613 - HYDROGEN 1.0 -3.8455792884 1.7126285795 -0.8283299210 + CARBON 6.0 2.0969401145 -0.2011744990 0.3118845176 + CARBON 6.0 0.7933784540 2.0759683032 -0.6248871971 + CARBON 6.0 2.8347825047 0.9408704946 0.0138874240 + CARBON 6.0 2.1792895879 2.0856506991 -0.4590043994 + CARBON 6.0 -3.6450173577 0.9181352890 -0.1022318764 + CARBON 6.0 0.6960128074 -0.2367661339 0.1476663843 + CARBON 6.0 0.0566281341 0.9281948865 -0.3238101784 + OXYGEN 8.0 0.6463954961 -2.5216828328 0.8967493492 + OXYGEN 8.0 -1.9367181085 1.2239055305 1.6215869373 + OXYGEN 8.0 -1.3274819685 -1.5532838003 0.3191075468 + CARBON 6.0 0.0419991988 -1.5178021021 0.4904019771 + CARBON 6.0 -2.2615372703 1.0539525084 0.4528465667 + OXYGEN 8.0 -1.3244456676 0.9837547152 -0.5952854271 + HYDROGEN 1.0 -1.6539948608 -2.4376937877 0.5948907914 + HYDROGEN 1.0 2.5758660535 -1.1029156613 0.6756432908 + HYDROGEN 1.0 0.2599505120 2.9460243731 -0.9892154910 + HYDROGEN 1.0 3.9113308091 0.9411272334 0.1453151444 + HYDROGEN 1.0 2.7426101739 2.9829976586 -0.6935507634 + HYDROGEN 1.0 -3.7316500496 -0.0410263401 -0.6214133579 + HYDROGEN 1.0 -4.3713074963 0.9710262470 0.7096442611 + HYDROGEN 1.0 -3.8455792885 1.7126285794 -0.8283299209 -------------------- @@ -11043,11 +11044,11 @@ unset echo 55 TORSION 1 3 4 18 3.1399342 179.9049754 56 TORSION 1 6 7 2 0.0066047 0.3784195 57 TORSION 1 3 4 2 0.0029856 0.1710595 - 58 TORSION 1 6 11 10 -3.1332721 -179.5232662 + 58 TORSION 1 6 11 10 -3.1332721 -179.5232663 59 TORSION 1 6 11 8 -0.0023644 -0.1354720 60 TORSION 2 7 6 11 -3.1309861 -179.3922916 61 TORSION 2 4 3 17 -3.1415121 -179.9953826 - 62 TORSION 2 7 13 12 -1.8931859 -108.4715646 + 62 TORSION 2 7 13 12 -1.8931859 -108.4715647 63 TORSION 3 1 6 7 -0.0058671 -0.3361615 64 TORSION 3 4 2 16 -3.1409634 -179.9639453 65 TORSION 3 4 2 7 -0.0022299 -0.1277660 @@ -11066,7 +11067,7 @@ unset echo 78 TORSION 7 2 4 18 -3.1392100 -179.8634829 79 TORSION 7 6 1 15 3.1407901 179.9540190 80 TORSION 7 13 12 9 0.1497107 8.5777905 - 81 TORSION 8 11 10 14 0.0328923 1.8845915 + 81 TORSION 8 11 10 14 0.0328923 1.8845916 82 TORSION 9 12 5 19 -2.1268088 -121.8571665 83 TORSION 9 12 5 21 2.0887149 119.6745510 84 TORSION 9 12 5 20 -0.0216832 -1.2423572 @@ -11206,11 +11207,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 2288.1 ( 38.1 MIN) - TOTAL WALL CLOCK TIME= 2288.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1699.3 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1700.8 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 2288.1 ( 38.1 MIN) - TOTAL WALL CLOCK TIME= 2288.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 1699.4 ( 28.3 MIN) + TOTAL WALL CLOCK TIME= 1700.8 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -11246,25 +11247,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464262071 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3220487547 TOTAL ELECTRON NUMBER = 93.9999894368 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.75 TOTAL CPU TIME = 2429.9 ( 40.5 MIN) - TOTAL WALL CLOCK TIME= 2430.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 100.05 TOTAL CPU TIME = 1799.4 ( 30.0 MIN) + TOTAL WALL CLOCK TIME= 1800.9 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 2430.1 ( 40.5 MIN) - TOTAL WALL CLOCK TIME= 2430.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1799.6 ( 30.0 MIN) + TOTAL WALL CLOCK TIME= 1801.1 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 2463.9 ( 41.1 MIN) - TOTAL WALL CLOCK TIME= 2464.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.07 TOTAL CPU TIME = 1829.7 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1831.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 2467.1 ( 41.1 MIN) - TOTAL WALL CLOCK TIME= 2467.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 1832.6 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1834.1 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 13 ENERGY= -648.1464262 @@ -11383,27 +11384,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0956223630 -0.1999801819 0.3161418631 - CARBON 6.0 0.7959257391 2.0756002445 -0.6304065516 - CARBON 6.0 2.8351979981 0.9403650193 0.0153126612 - CARBON 6.0 2.1817338174 2.0840792445 -0.4632054335 - CARBON 6.0 -3.6441938438 0.9118684341 -0.0997964176 - CARBON 6.0 0.6951399028 -0.2345076613 0.1496428630 - CARBON 6.0 0.0576089115 0.9300595805 -0.3247823545 - OXYGEN 8.0 0.6431262962 -2.5193846008 0.8989634369 - OXYGEN 8.0 -1.9356866669 1.2196824373 1.6241856762 - OXYGEN 8.0 -1.3290371491 -1.5521758137 0.3132612151 - CARBON 6.0 0.0400097000 -1.5159841084 0.4898639523 - CARBON 6.0 -2.2607858287 1.0515507289 0.4550755759 - OXYGEN 8.0 -1.3242608279 0.9889811182 -0.5943468897 - HYDROGEN 1.0 -1.6563660708 -2.4364670707 0.5884941062 - HYDROGEN 1.0 2.5749927978 -1.1002793399 0.6826314249 - HYDROGEN 1.0 0.2646551070 2.9456528605 -0.9977194348 - HYDROGEN 1.0 3.9115677101 0.9400664396 0.1480831471 - HYDROGEN 1.0 2.7470719295 2.9794707151 -0.7003408935 - HYDROGEN 1.0 -3.7253517833 -0.0450585991 -0.6241474928 - HYDROGEN 1.0 -4.3717613489 0.9601676420 0.7108629008 - HYDROGEN 1.0 -3.8453579576 1.7060003577 -0.8263860459 + CARBON 6.0 2.0956223630 -0.1999801819 0.3161418635 + CARBON 6.0 0.7959257386 2.0756002442 -0.6304065517 + CARBON 6.0 2.8351979979 0.9403650196 0.0153126617 + CARBON 6.0 2.1817338170 2.0840792445 -0.4632054332 + CARBON 6.0 -3.6441938440 0.9118684350 -0.0997964169 + CARBON 6.0 0.6951399028 -0.2345076617 0.1496428630 + CARBON 6.0 0.0576089113 0.9300595800 -0.3247823546 + OXYGEN 8.0 0.6431262968 -2.5193846010 0.8989634370 + OXYGEN 8.0 -1.9356866666 1.2196824392 1.6241856761 + OXYGEN 8.0 -1.3290371487 -1.5521758151 0.3132612139 + CARBON 6.0 0.0400097003 -1.5159841090 0.4898639520 + CARBON 6.0 -2.2607858287 1.0515507298 0.4550755760 + OXYGEN 8.0 -1.3242608281 0.9889811175 -0.5943468896 + HYDROGEN 1.0 -1.6563660700 -2.4364670723 0.5884941048 + HYDROGEN 1.0 2.5749927980 -1.1002793397 0.6826314254 + HYDROGEN 1.0 0.2646551065 2.9456528601 -0.9977194351 + HYDROGEN 1.0 3.9115677098 0.9400664402 0.1480831480 + HYDROGEN 1.0 2.7470719288 2.9794707152 -0.7003408931 + HYDROGEN 1.0 -3.7253517842 -0.0450585987 -0.6241474911 + HYDROGEN 1.0 -4.3717613489 0.9601676440 0.7108629016 + HYDROGEN 1.0 -3.8453579577 1.7060003580 -0.8263860460 -------------------- @@ -11470,18 +11471,18 @@ unset echo 55 TORSION 1 3 4 18 3.1405692 179.9413621 56 TORSION 1 6 7 2 0.0099196 0.5683508 57 TORSION 1 3 4 2 0.0042442 0.2431765 - 58 TORSION 1 6 11 10 -3.1305026 -179.3645856 + 58 TORSION 1 6 11 10 -3.1305026 -179.3645855 59 TORSION 1 6 11 8 0.0008498 0.0486874 - 60 TORSION 2 7 6 11 -3.1243713 -179.0132898 + 60 TORSION 2 7 6 11 -3.1243713 -179.0132897 61 TORSION 2 4 3 17 -3.1410851 -179.9709217 - 62 TORSION 2 7 13 12 -1.9039726 -109.0895934 + 62 TORSION 2 7 13 12 -1.9039726 -109.0895933 63 TORSION 3 1 6 7 -0.0077406 -0.4435048 64 TORSION 3 4 2 16 3.1406760 179.9474813 65 TORSION 3 4 2 7 -0.0020545 -0.1177135 66 TORSION 3 1 6 11 3.1273257 179.1825654 67 TORSION 4 2 7 13 -3.0824850 -176.6133820 68 TORSION 4 3 1 15 3.1357717 179.6664835 - 69 TORSION 4 2 7 6 -0.0051876 -0.2972293 + 69 TORSION 4 2 7 6 -0.0051876 -0.2972294 70 TORSION 4 3 1 6 0.0007632 0.0437282 71 TORSION 5 12 13 7 -3.0042366 -172.1300754 72 TORSION 6 11 10 14 -3.1181124 -178.6546781 @@ -11633,11 +11634,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 2467.2 ( 41.1 MIN) - TOTAL WALL CLOCK TIME= 2467.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1832.7 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1834.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 2467.2 ( 41.1 MIN) - TOTAL WALL CLOCK TIME= 2467.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 1832.7 ( 30.5 MIN) + TOTAL WALL CLOCK TIME= 1834.2 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -11673,25 +11674,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.2 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.4 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464395832 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3215013379 + DFT EXCHANGE + CORRELATION ENERGY = -69.3215013378 TOTAL ELECTRON NUMBER = 94.0000217930 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.73 TOTAL CPU TIME = 2608.9 ( 43.5 MIN) - TOTAL WALL CLOCK TIME= 2609.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.95 TOTAL CPU TIME = 1932.6 ( 32.2 MIN) + TOTAL WALL CLOCK TIME= 1934.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 2609.1 ( 43.5 MIN) - TOTAL WALL CLOCK TIME= 2609.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 1932.8 ( 32.2 MIN) + TOTAL WALL CLOCK TIME= 1934.4 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 2642.9 ( 44.0 MIN) - TOTAL WALL CLOCK TIME= 2643.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.17 TOTAL CPU TIME = 1963.0 ( 32.7 MIN) + TOTAL WALL CLOCK TIME= 1964.5 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 2646.2 ( 44.1 MIN) - TOTAL WALL CLOCK TIME= 2646.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.99 TOTAL CPU TIME = 1966.0 ( 32.8 MIN) + TOTAL WALL CLOCK TIME= 1967.5 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 14 ENERGY= -648.1464396 @@ -11810,27 +11811,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0945472890 -0.1992153766 0.3184500790 - CARBON 6.0 0.7962877146 2.0751660702 -0.6333111973 - CARBON 6.0 2.8348242209 0.9407721093 0.0163820119 - CARBON 6.0 2.1822654393 2.0835648382 -0.4651794673 - CARBON 6.0 -3.6441602064 0.9120812295 -0.0979181317 - CARBON 6.0 0.6946255819 -0.2336780409 0.1507304364 - CARBON 6.0 0.0579252097 0.9306194802 -0.3255267829 - OXYGEN 8.0 0.6421073339 -2.5180281700 0.9016473163 - OXYGEN 8.0 -1.9340942898 1.2166603432 1.6250380907 - OXYGEN 8.0 -1.3291119439 -1.5532614146 0.3087468634 - CARBON 6.0 0.0393032196 -1.5157547603 0.4896271268 - CARBON 6.0 -2.2600338358 1.0509722564 0.4559810402 - OXYGEN 8.0 -1.3245845322 0.9905578985 -0.5941498712 - HYDROGEN 1.0 -1.6566516923 -2.4377983777 0.5827646633 - HYDROGEN 1.0 2.5759549937 -1.0976735233 0.6865782320 - HYDROGEN 1.0 0.2668584688 2.9454303084 -1.0026188740 - HYDROGEN 1.0 3.9109988410 0.9402224782 0.1506026495 - HYDROGEN 1.0 2.7483635681 2.9780769143 -0.7037783767 - HYDROGEN 1.0 -3.7247386348 -0.0433944773 -0.6250779711 - HYDROGEN 1.0 -4.3713389378 0.9589605655 0.7130009278 - HYDROGEN 1.0 -3.8447455494 1.7067885207 -0.8241359511 + CARBON 6.0 2.0945472891 -0.1992153766 0.3184500786 + CARBON 6.0 0.7962877152 2.0751660707 -0.6333111972 + CARBON 6.0 2.8348242213 0.9407721090 0.0163820112 + CARBON 6.0 2.1822654399 2.0835648381 -0.4651794677 + CARBON 6.0 -3.6441602060 0.9120812281 -0.0979181324 + CARBON 6.0 0.6946255819 -0.2336780405 0.1507304364 + CARBON 6.0 0.0579252100 0.9306194809 -0.3255267828 + OXYGEN 8.0 0.6421073329 -2.5180281696 0.9016473163 + OXYGEN 8.0 -1.9340942900 1.2166603406 1.6250380908 + OXYGEN 8.0 -1.3291119446 -1.5532614127 0.3087468649 + CARBON 6.0 0.0393032190 -1.5157547594 0.4896271272 + CARBON 6.0 -2.2600338357 1.0509722552 0.4559810401 + OXYGEN 8.0 -1.3245845318 0.9905578994 -0.5941498713 + HYDROGEN 1.0 -1.6566516936 -2.4377983755 0.5827646652 + HYDROGEN 1.0 2.5759549936 -1.0976735235 0.6865782314 + HYDROGEN 1.0 0.2668584696 2.9454303091 -1.0026188738 + HYDROGEN 1.0 3.9109988414 0.9402224775 0.1506026485 + HYDROGEN 1.0 2.7483635690 2.9780769141 -0.7037783772 + HYDROGEN 1.0 -3.7247386336 -0.0433944781 -0.6250779730 + HYDROGEN 1.0 -4.3713389377 0.9589605626 0.7130009269 + HYDROGEN 1.0 -3.8447455493 1.7067885201 -0.8241359509 -------------------- @@ -11893,15 +11894,15 @@ unset echo 51 BEND 19 5 21 1.8762338 107.5002792 52 BEND 19 5 20 1.9249256 110.2901126 53 BEND 20 5 21 1.9175987 109.8703146 - 54 TORSION 1 6 7 13 3.0850898 176.7626225 + 54 TORSION 1 6 7 13 3.0850898 176.7626224 55 TORSION 1 3 4 18 3.1412745 179.9817719 56 TORSION 1 6 7 2 0.0113212 0.6486582 57 TORSION 1 3 4 2 0.0050990 0.2921521 - 58 TORSION 1 6 11 10 -3.1278137 -179.2105268 + 58 TORSION 1 6 11 10 -3.1278137 -179.2105269 59 TORSION 1 6 11 8 0.0040759 0.2335302 60 TORSION 2 7 6 11 -3.1210271 -178.8216779 61 TORSION 2 4 3 17 -3.1404015 -179.9317538 - 62 TORSION 2 7 13 12 -1.9075397 -109.2939720 + 62 TORSION 2 7 13 12 -1.9075397 -109.2939721 63 TORSION 3 1 6 7 -0.0083214 -0.4767834 64 TORSION 3 4 2 16 3.1401499 179.9173346 65 TORSION 3 4 2 7 -0.0020999 -0.1203130 @@ -11912,25 +11913,25 @@ unset echo 70 TORSION 4 3 1 6 0.0002298 0.0131658 71 TORSION 5 12 13 7 -3.0036257 -172.0950736 72 TORSION 6 11 10 14 -3.1188037 -178.6942889 - 73 TORSION 6 7 13 12 1.2989638 74.4251427 + 73 TORSION 6 7 13 12 1.2989638 74.4251426 74 TORSION 6 7 2 16 3.1346621 179.6029057 75 TORSION 6 1 3 17 -3.1374674 -179.7636408 76 TORSION 7 6 11 10 0.0047137 0.2700775 77 TORSION 7 6 11 8 3.1366034 179.7141345 78 TORSION 7 2 4 18 -3.1383061 -179.8116941 79 TORSION 7 6 1 15 3.1397510 179.8944825 - 80 TORSION 7 13 12 9 0.1577107 9.0361594 + 80 TORSION 7 13 12 9 0.1577107 9.0361595 81 TORSION 8 11 10 14 0.0320821 1.8381716 82 TORSION 9 12 5 19 -2.1311570 -122.1063024 83 TORSION 9 12 5 21 2.0945889 120.0111014 84 TORSION 9 12 5 20 -0.0205033 -1.1747524 - 85 TORSION 11 6 1 15 -0.0101019 -0.5787942 + 85 TORSION 11 6 1 15 -0.0101019 -0.5787941 86 TORSION 11 6 7 13 -0.0472585 -2.7077137 87 TORSION 13 12 5 19 1.0314240 59.0962426 88 TORSION 13 12 5 21 -1.0260154 -58.7863536 89 TORSION 13 12 5 20 -3.1411076 -179.9722074 90 TORSION 13 7 2 16 0.0565770 3.2416233 - 91 TORSION 15 1 3 17 -0.0025887 -0.1483197 + 91 TORSION 15 1 3 17 -0.0025887 -0.1483196 92 TORSION 16 2 4 18 0.0039436 0.2259535 93 TORSION 17 3 4 18 -0.0042260 -0.2421341 @@ -12060,11 +12061,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 2646.2 ( 44.1 MIN) - TOTAL WALL CLOCK TIME= 2646.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1966.0 ( 32.8 MIN) + TOTAL WALL CLOCK TIME= 1967.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 2646.3 ( 44.1 MIN) - TOTAL WALL CLOCK TIME= 2646.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 1966.0 ( 32.8 MIN) + TOTAL WALL CLOCK TIME= 1967.6 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -12081,7 +12082,7 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1447652128 -648.1447652128 0.003999602 0.001113023 0.000000000 1.000000000 25756063 595426 + 1 0 0 -648.1447652129 -648.1447652129 0.003999601 0.001113023 0.000000000 1.000000000 25756063 595426 2 1 0 -648.1448209298 -0.0000557169 0.002180657 0.000729173 0.000000000 1.000000000 23840848 726775 3 2 0 -648.1448147705 0.0000061593 0.001225676 0.001387827 0.000000000 1.000000000 22477786 767979 4 3 0 -648.1448248094 -0.0000100389 0.000324660 0.000147267 0.000000000 1.000000000 21884968 784343 @@ -12090,7 +12091,7 @@ unset echo * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -648.1464100232 -0.0015849654 0.003766213 0.001156145 25756011 595443 7 6 0 -648.1464422559 -0.0000322327 0.001958696 0.000684247 23765633 729621 - 8 7 0 -648.1464379183 0.0000043375 0.001088008 0.001198492 22396046 770194 + 8 7 0 -648.1464379184 0.0000043375 0.001088008 0.001198492 22396046 770194 9 8 0 -648.1464455935 -0.0000076752 0.000291121 0.000124486 21729326 788185 10 9 0 -648.1464458062 -0.0000002126 0.000055444 0.000035921 19946779 833831 11 10 0 -648.1464458258 -0.0000000197 0.000032578 0.000022018 18785441 860353 @@ -12100,25 +12101,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464458296 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3215524371 TOTAL ELECTRON NUMBER = 94.0000307113 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.68 TOTAL CPU TIME = 2787.9 ( 46.5 MIN) - TOTAL WALL CLOCK TIME= 2788.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.80 TOTAL CPU TIME = 2065.8 ( 34.4 MIN) + TOTAL WALL CLOCK TIME= 2067.4 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 2788.1 ( 46.5 MIN) - TOTAL WALL CLOCK TIME= 2788.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 2066.0 ( 34.4 MIN) + TOTAL WALL CLOCK TIME= 2067.6 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 2821.9 ( 47.0 MIN) - TOTAL WALL CLOCK TIME= 2822.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.16 TOTAL CPU TIME = 2096.2 ( 34.9 MIN) + TOTAL WALL CLOCK TIME= 2097.8 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 2825.2 ( 47.1 MIN) - TOTAL WALL CLOCK TIME= 2825.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.96 TOTAL CPU TIME = 2099.1 ( 35.0 MIN) + TOTAL WALL CLOCK TIME= 2100.8 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 15 ENERGY= -648.1464458 @@ -12237,27 +12238,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0937697662 -0.1985295483 0.3196215256 - CARBON 6.0 0.7966611350 2.0750815928 -0.6354849127 - CARBON 6.0 2.8347173503 0.9411473356 0.0164945637 - CARBON 6.0 2.1829138015 2.0832649521 -0.4670934460 - CARBON 6.0 -3.6439969386 0.9137244812 -0.0973075536 - CARBON 6.0 0.6942414210 -0.2327906387 0.1515876399 - CARBON 6.0 0.0582246042 0.9313946556 -0.3262048549 - OXYGEN 8.0 0.6407206049 -2.5163137887 0.9048267161 - OXYGEN 8.0 -1.9328719768 1.2104705288 1.6261204214 - OXYGEN 8.0 -1.3292600052 -1.5531594506 0.3058300071 - CARBON 6.0 0.0385233952 -1.5149512650 0.4901090021 - CARBON 6.0 -2.2593065799 1.0496035939 0.4563676287 - OXYGEN 8.0 -1.3246289606 0.9918636568 -0.5942422010 - HYDROGEN 1.0 -1.6572849689 -2.4378823508 0.5786004776 - HYDROGEN 1.0 2.5766561251 -1.0956149398 0.6890475789 - HYDROGEN 1.0 0.2687374087 2.9455480811 -1.0063676848 - HYDROGEN 1.0 3.9107381095 0.9400359252 0.1518636225 - HYDROGEN 1.0 2.7493897287 2.9771342198 -0.7071754956 - HYDROGEN 1.0 -3.7253271049 -0.0398480615 -0.6278216106 - HYDROGEN 1.0 -4.3705980410 0.9585448777 0.7141845095 - HYDROGEN 1.0 -3.8438904977 1.7106915982 -0.8212353448 + CARBON 6.0 2.0937697661 -0.1985295482 0.3196215261 + CARBON 6.0 0.7966611343 2.0750815922 -0.6354849129 + CARBON 6.0 2.8347173498 0.9411473360 0.0164945645 + CARBON 6.0 2.1829138007 2.0832649522 -0.4670934456 + CARBON 6.0 -3.6439969390 0.9137244829 -0.0973075529 + CARBON 6.0 0.6942414210 -0.2327906392 0.1515876399 + CARBON 6.0 0.0582246038 0.9313946548 -0.3262048550 + OXYGEN 8.0 0.6407206060 -2.5163137890 0.9048267163 + OXYGEN 8.0 -1.9328719765 1.2104705317 1.6261204214 + OXYGEN 8.0 -1.3292600044 -1.5531594528 0.3058300053 + CARBON 6.0 0.0385233958 -1.5149512659 0.4901090017 + CARBON 6.0 -2.2593065800 1.0496035952 0.4563676289 + OXYGEN 8.0 -1.3246289610 0.9918636557 -0.5942422009 + HYDROGEN 1.0 -1.6572849674 -2.4378823533 0.5786004754 + HYDROGEN 1.0 2.5766561252 -1.0956149395 0.6890475797 + HYDROGEN 1.0 0.2687374077 2.9455480803 -1.0063676852 + HYDROGEN 1.0 3.9107381090 0.9400359261 0.1518636237 + HYDROGEN 1.0 2.7493897276 2.9771342201 -0.7071754951 + HYDROGEN 1.0 -3.7253271064 -0.0398480606 -0.6278216083 + HYDROGEN 1.0 -4.3705980410 0.9585448812 0.7141845106 + HYDROGEN 1.0 -3.8438904978 1.7106915991 -0.8212353450 -------------------- @@ -12290,7 +12291,7 @@ unset echo 21 STRETCH 12 13 2.6595751 1.4073866 22 BEND 1 3 17 2.0942067 119.9892055 23 BEND 1 3 4 2.0882380 119.6472231 - 24 BEND 1 6 11 2.0194400 115.7053878 + 24 BEND 1 6 11 2.0194400 115.7053877 25 BEND 1 6 7 2.0578723 117.9073983 26 BEND 2 7 13 2.0281220 116.2028297 27 BEND 2 4 3 2.0928268 119.9101419 @@ -12304,7 +12305,7 @@ unset echo 35 BEND 4 2 7 2.0980524 120.2095499 36 BEND 5 12 13 1.9117382 109.5345293 37 BEND 5 12 9 2.2285815 127.6883147 - 38 BEND 6 11 8 2.1666578 124.1403478 + 38 BEND 6 11 8 2.1666578 124.1403477 39 BEND 6 7 13 2.1439159 122.8373336 40 BEND 6 1 15 2.0519375 117.5673603 41 BEND 6 11 10 2.0181162 115.6295437 @@ -12317,33 +12318,33 @@ unset echo 48 BEND 12 5 19 1.9039911 109.0906529 49 BEND 12 5 21 1.9253618 110.3151026 50 BEND 12 5 20 1.9148991 109.7156389 - 51 BEND 19 5 21 1.8756403 107.4662720 + 51 BEND 19 5 21 1.8756403 107.4662721 52 BEND 19 5 20 1.9253571 110.3148334 53 BEND 20 5 21 1.9182475 109.9074867 54 TORSION 1 6 7 13 3.0861019 176.8206147 55 TORSION 1 3 4 18 -3.1411493 -179.9745971 56 TORSION 1 6 7 2 0.0117114 0.6710149 57 TORSION 1 3 4 2 0.0058173 0.3333047 - 58 TORSION 1 6 11 10 -3.1252225 -179.0620564 - 59 TORSION 1 6 11 8 0.0069406 0.3976680 + 58 TORSION 1 6 11 10 -3.1252224 -179.0620564 + 59 TORSION 1 6 11 8 0.0069406 0.3976681 60 TORSION 2 7 6 11 -3.1191791 -178.7157959 61 TORSION 2 4 3 17 -3.1395623 -179.8836690 - 62 TORSION 2 7 13 12 -1.9110161 -109.4931568 + 62 TORSION 2 7 13 12 -1.9110161 -109.4931567 63 TORSION 3 1 6 7 -0.0082817 -0.4745063 - 64 TORSION 3 4 2 16 3.1400405 179.9110696 + 64 TORSION 3 4 2 16 3.1400405 179.9110695 65 TORSION 3 4 2 7 -0.0023988 -0.1374407 66 TORSION 3 1 6 11 3.1237489 178.9776269 - 67 TORSION 4 2 7 13 -3.0852235 -176.7702880 + 67 TORSION 4 2 7 13 -3.0852235 -176.7702881 68 TORSION 4 3 1 15 3.1348750 179.6151041 69 TORSION 4 2 7 6 -0.0065562 -0.3756448 70 TORSION 4 3 1 6 -0.0003601 -0.0206331 71 TORSION 5 12 13 7 -3.0049091 -172.1686081 - 72 TORSION 6 11 10 14 -3.1201719 -178.7726841 - 73 TORSION 6 7 13 12 1.2948703 74.1906054 + 72 TORSION 6 11 10 14 -3.1201720 -178.7726841 + 73 TORSION 6 7 13 12 1.2948703 74.1906055 74 TORSION 6 7 2 16 3.1342141 179.5772398 75 TORSION 6 1 3 17 -3.1381802 -179.8044814 76 TORSION 7 6 11 10 0.0058739 0.3365493 - 77 TORSION 7 6 11 8 3.1380370 179.7962737 + 77 TORSION 7 6 11 8 3.1380370 179.7962738 78 TORSION 7 2 4 18 -3.1386484 -179.8313066 79 TORSION 7 6 1 15 3.1394606 179.8778449 80 TORSION 7 13 12 9 0.1557574 8.9242396 @@ -12352,7 +12353,7 @@ unset echo 83 TORSION 9 12 5 21 2.0959357 120.0882698 84 TORSION 9 12 5 20 -0.0198000 -1.1344569 85 TORSION 11 6 1 15 -0.0116941 -0.6700219 - 86 TORSION 11 6 7 13 -0.0447886 -2.5661962 + 86 TORSION 11 6 7 13 -0.0447886 -2.5661961 87 TORSION 13 12 5 19 1.0310856 59.0768506 88 TORSION 13 12 5 21 -1.0253891 -58.7504687 89 TORSION 13 12 5 20 -3.1411248 -179.9731955 @@ -12487,11 +12488,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 2825.2 ( 47.1 MIN) - TOTAL WALL CLOCK TIME= 2825.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2099.2 ( 35.0 MIN) + TOTAL WALL CLOCK TIME= 2100.8 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 2825.3 ( 47.1 MIN) - TOTAL WALL CLOCK TIME= 2825.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2099.2 ( 35.0 MIN) + TOTAL WALL CLOCK TIME= 2100.8 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -12508,10 +12509,10 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1447758070 -648.1447758070 0.003859037 0.001144318 0.000000000 1.000000000 25761671 595387 - 2 1 0 -648.1448356339 -0.0000598268 0.002073884 0.000641582 0.000000000 1.000000000 23841848 727089 + 1 0 0 -648.1447758070 -648.1447758070 0.003859037 0.001144317 0.000000000 1.000000000 25761671 595387 + 2 1 0 -648.1448356339 -0.0000598268 0.002073883 0.000641582 0.000000000 1.000000000 23841848 727089 3 2 0 -648.1448299288 0.0000057051 0.001159952 0.001295620 0.000000000 1.000000000 22463079 768298 - 4 3 0 -648.1448390936 -0.0000091648 0.000335474 0.000149484 0.000000000 1.000000000 21861536 784933 + 4 3 0 -648.1448390936 -0.0000091648 0.000335473 0.000149484 0.000000000 1.000000000 21861536 784933 5 4 0 -648.1448393317 -0.0000002381 0.000071259 0.000041602 0.000000000 1.000000000 19988817 832808 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * @@ -12527,25 +12528,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464502857 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3216127292 TOTAL ELECTRON NUMBER = 94.0000354731 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.70 TOTAL CPU TIME = 2967.0 ( 49.4 MIN) - TOTAL WALL CLOCK TIME= 2967.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.93 TOTAL CPU TIME = 2199.1 ( 36.7 MIN) + TOTAL WALL CLOCK TIME= 2200.8 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 2967.2 ( 49.5 MIN) - TOTAL WALL CLOCK TIME= 2967.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2199.3 ( 36.7 MIN) + TOTAL WALL CLOCK TIME= 2201.0 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 3000.9 ( 50.0 MIN) - TOTAL WALL CLOCK TIME= 3001.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.06 TOTAL CPU TIME = 2229.4 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2231.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 3004.2 ( 50.1 MIN) - TOTAL WALL CLOCK TIME= 3004.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.99 TOTAL CPU TIME = 2232.3 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2234.1 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 16 ENERGY= -648.1464503 @@ -12664,27 +12665,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0926566467 -0.1972183588 0.3217485312 - CARBON 6.0 0.7968575754 2.0745118726 -0.6391643914 - CARBON 6.0 2.8343066559 0.9419558643 0.0168614297 - CARBON 6.0 2.1833887747 2.0827093772 -0.4702969293 - CARBON 6.0 -3.6440832678 0.9190277373 -0.0960448373 - CARBON 6.0 0.6935653277 -0.2316350532 0.1531274271 - CARBON 6.0 0.0582146834 0.9321008718 -0.3273386587 - OXYGEN 8.0 0.6394165676 -2.5135508958 0.9109373043 - OXYGEN 8.0 -1.9309335634 1.2005716737 1.6276865828 - OXYGEN 8.0 -1.3286209849 -1.5545347989 0.2994933647 - CARBON 6.0 0.0378583831 -1.5140786345 0.4909919558 - CARBON 6.0 -2.2584192845 1.0481199166 0.4571178375 - OXYGEN 8.0 -1.3249379370 0.9934674912 -0.5941728281 - HYDROGEN 1.0 -1.6567420670 -2.4398995680 0.5697369913 - HYDROGEN 1.0 2.5766549859 -1.0926849554 0.6935913199 - HYDROGEN 1.0 0.2704313332 2.9446892566 -1.0127862303 - HYDROGEN 1.0 3.9100584293 0.9404184316 0.1542832698 - HYDROGEN 1.0 2.7500033058 2.9757516168 -0.7130887814 - HYDROGEN 1.0 -3.7286091398 -0.0316811112 -0.6311998209 - HYDROGEN 1.0 -4.3694227908 0.9614896421 0.7167012484 - HYDROGEN 1.0 -3.8425604863 1.7202747572 -0.8155659672 + CARBON 6.0 2.0926566467 -0.1972183587 0.3217485309 + CARBON 6.0 0.7968575761 2.0745118731 -0.6391643916 + CARBON 6.0 2.8343066563 0.9419558639 0.0168614290 + CARBON 6.0 2.1833887755 2.0827093771 -0.4702969300 + CARBON 6.0 -3.6440832673 0.9190277362 -0.0960448379 + CARBON 6.0 0.6935653276 -0.2316350525 0.1531274272 + CARBON 6.0 0.0582146837 0.9321008726 -0.3273386587 + OXYGEN 8.0 0.6394165664 -2.5135508951 0.9109373047 + OXYGEN 8.0 -1.9309335634 1.2005716695 1.6276865828 + OXYGEN 8.0 -1.3286209858 -1.5545347968 0.2994933660 + CARBON 6.0 0.0378583824 -1.5140786334 0.4909919564 + CARBON 6.0 -2.2584192842 1.0481199151 0.4571178373 + OXYGEN 8.0 -1.3249379365 0.9934674925 -0.5941728281 + HYDROGEN 1.0 -1.6567420685 -2.4398995656 0.5697369928 + HYDROGEN 1.0 2.5766549854 -1.0926849556 0.6935913196 + HYDROGEN 1.0 0.2704313341 2.9446892573 -1.0127862305 + HYDROGEN 1.0 3.9100584297 0.9404184308 0.1542832687 + HYDROGEN 1.0 2.7500033069 2.9757516164 -0.7130887825 + HYDROGEN 1.0 -3.7286091386 -0.0316811113 -0.6311998236 + HYDROGEN 1.0 -4.3694227906 0.9614896389 0.7167012476 + HYDROGEN 1.0 -3.8425604860 1.7202747573 -0.8155659663 -------------------- @@ -12737,13 +12738,13 @@ unset echo 41 BEND 6 11 10 2.0180120 115.6235710 42 BEND 7 13 12 2.1072877 120.7386922 43 BEND 7 6 11 2.2061272 126.4017786 - 44 BEND 7 2 16 2.0683716 118.5089616 + 44 BEND 7 2 16 2.0683716 118.5089615 45 BEND 8 11 10 2.0986214 120.2421516 46 BEND 9 12 13 2.1429528 122.7821520 47 BEND 11 10 14 1.8954350 108.6004248 48 BEND 12 5 19 1.9039371 109.0875630 49 BEND 12 5 21 1.9255295 110.3247121 - 50 BEND 12 5 20 1.9144109 109.6876677 + 50 BEND 12 5 20 1.9144110 109.6876677 51 BEND 19 5 21 1.8758813 107.4800822 52 BEND 19 5 20 1.9252207 110.3070215 53 BEND 20 5 21 1.9185311 109.9237327 @@ -12752,10 +12753,10 @@ unset echo 56 TORSION 1 6 7 2 0.0124133 0.7112277 57 TORSION 1 3 4 2 0.0070879 0.4061041 58 TORSION 1 6 11 10 -3.1195776 -178.7386282 - 59 TORSION 1 6 11 8 0.0124303 0.7122028 + 59 TORSION 1 6 11 8 0.0124303 0.7122027 60 TORSION 2 7 6 11 -3.1159473 -178.5306269 61 TORSION 2 4 3 17 -3.1380012 -179.7942237 - 62 TORSION 2 7 13 12 -1.9156382 -109.7579818 + 62 TORSION 2 7 13 12 -1.9156382 -109.7579819 63 TORSION 3 1 6 7 -0.0082140 -0.4706282 64 TORSION 3 4 2 16 3.1398833 179.9020631 65 TORSION 3 4 2 7 -0.0029161 -0.1670793 @@ -12766,12 +12767,12 @@ unset echo 70 TORSION 4 3 1 6 -0.0014089 -0.0807225 71 TORSION 5 12 13 7 -3.0084944 -172.3740306 72 TORSION 6 11 10 14 -3.1231849 -178.9453131 - 73 TORSION 6 7 13 12 1.2890018 73.8543626 + 73 TORSION 6 7 13 12 1.2890018 73.8543624 74 TORSION 6 7 2 16 3.1333801 179.5294559 75 TORSION 6 1 3 17 -3.1395215 -179.8813288 76 TORSION 7 6 11 10 0.0090353 0.5176846 77 TORSION 7 6 11 8 3.1410431 179.9685155 - 78 TORSION 7 2 4 18 -3.1393014 -179.8687197 + 78 TORSION 7 2 4 18 -3.1393014 -179.8687198 79 TORSION 7 6 1 15 3.1388864 179.8449437 80 TORSION 7 13 12 9 0.1509727 8.6500977 81 TORSION 8 11 10 14 0.0275914 1.5808707 @@ -12914,11 +12915,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 3004.3 ( 50.1 MIN) - TOTAL WALL CLOCK TIME= 3004.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2232.4 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2234.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 3004.3 ( 50.1 MIN) - TOTAL WALL CLOCK TIME= 3004.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2232.4 ( 37.2 MIN) + TOTAL WALL CLOCK TIME= 2234.1 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -12935,14 +12936,14 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1447244500 -648.1447244500 0.004438034 0.002114744 0.000000000 1.000000000 25766208 595389 - 2 1 0 -648.1448466902 -0.0001222402 0.002157004 0.000621147 0.000000000 1.000000000 23935680 724382 - 3 2 0 -648.1448397521 0.0000069381 0.001314839 0.001408396 0.000000000 1.000000000 22549089 765771 + 1 0 0 -648.1447244500 -648.1447244500 0.004438036 0.002114744 0.000000000 1.000000000 25766208 595389 + 2 1 0 -648.1448466903 -0.0001222402 0.002157004 0.000621147 0.000000000 1.000000000 23935680 724382 + 3 2 0 -648.1448397521 0.0000069382 0.001314839 0.001408396 0.000000000 1.000000000 22549089 765771 4 3 0 -648.1448506684 -0.0000109163 0.000372552 0.000169552 0.000000000 1.000000000 21969332 782078 - 5 4 0 -648.1448509116 -0.0000002432 0.000099192 0.000055489 0.000000000 1.000000000 20100970 830357 + 5 4 0 -648.1448509117 -0.0000002432 0.000099192 0.000055489 0.000000000 1.000000000 20100970 830357 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 6 5 0 -648.1464211392 -0.0015702276 0.003721231 0.001166962 25766175 595408 + 6 5 0 -648.1464211392 -0.0015702275 0.003721231 0.001166962 25766175 595408 7 6 0 -648.1464529167 -0.0000317775 0.001971958 0.000703447 23771182 729731 8 7 0 -648.1464485456 0.0000043710 0.001108789 0.001218116 22412547 770052 9 8 0 -648.1464563770 -0.0000078314 0.000290603 0.000124412 21756917 787884 @@ -12954,25 +12955,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464566179 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3219155439 + DFT EXCHANGE + CORRELATION ENERGY = -69.3219155441 TOTAL ELECTRON NUMBER = 94.0000422734 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.74 TOTAL CPU TIME = 3146.0 ( 52.4 MIN) - TOTAL WALL CLOCK TIME= 3146.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.96 TOTAL CPU TIME = 2332.4 ( 38.9 MIN) + TOTAL WALL CLOCK TIME= 2334.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 3146.2 ( 52.4 MIN) - TOTAL WALL CLOCK TIME= 3146.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 2332.6 ( 38.9 MIN) + TOTAL WALL CLOCK TIME= 2334.4 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 3180.0 ( 53.0 MIN) - TOTAL WALL CLOCK TIME= 3180.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.18 TOTAL CPU TIME = 2362.7 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2364.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 3183.3 ( 53.1 MIN) - TOTAL WALL CLOCK TIME= 3183.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 2365.7 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2367.5 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 17 ENERGY= -648.1464566 @@ -13092,27 +13093,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0913807974 -0.1949969274 0.3247533984 - CARBON 6.0 0.7980932378 2.0739699733 -0.6452455599 - CARBON 6.0 2.8342900269 0.9427164098 0.0165078840 - CARBON 6.0 2.1848463559 2.0815718740 -0.4763047884 - CARBON 6.0 -3.6438979050 0.9268461028 -0.0949434983 - CARBON 6.0 0.6925274747 -0.2291104779 0.1557188699 - CARBON 6.0 0.0583258924 0.9337623051 -0.3290173228 - OXYGEN 8.0 0.6362109336 -2.5083519300 0.9212682302 - OXYGEN 8.0 -1.9285194096 1.1808833185 1.6306936563 - OXYGEN 8.0 -1.3281481719 -1.5548828696 0.2901381960 - CARBON 6.0 0.0363544777 -1.5113829294 0.4931576232 - CARBON 6.0 -2.2572592873 1.0442433235 0.4584391931 - OXYGEN 8.0 -1.3249652509 0.9973172864 -0.5939174087 - HYDROGEN 1.0 -1.6567122978 -2.4411741930 0.5567779293 - HYDROGEN 1.0 2.5749024568 -1.0890941517 0.7005195001 - HYDROGEN 1.0 0.2730588689 2.9431941195 -1.0230314881 - HYDROGEN 1.0 3.9097087292 0.9406267815 0.1564897584 - HYDROGEN 1.0 2.7519171326 2.9730124339 -0.7238677829 - HYDROGEN 1.0 -3.7332667529 -0.0183244643 -0.6390971974 - HYDROGEN 1.0 -4.3679833519 0.9638025875 0.7192269446 - HYDROGEN 1.0 -3.8400777488 1.7363141957 -0.8057377120 + CARBON 6.0 2.0913807973 -0.1949969270 0.3247533995 + CARBON 6.0 0.7980932372 2.0739699723 -0.6452455610 + CARBON 6.0 2.8342900264 0.9427164103 0.0165078848 + CARBON 6.0 2.1848463552 2.0815718737 -0.4763047890 + CARBON 6.0 -3.6438979057 0.9268461063 -0.0949434976 + CARBON 6.0 0.6925274747 -0.2291104784 0.1557188703 + CARBON 6.0 0.0583258920 0.9337623041 -0.3290173230 + OXYGEN 8.0 0.6362109349 -2.5083519300 0.9212682317 + OXYGEN 8.0 -1.9285194100 1.1808833204 1.6306936574 + OXYGEN 8.0 -1.3281481702 -1.5548828731 0.2901381921 + CARBON 6.0 0.0363544787 -1.5113829306 0.4931576227 + CARBON 6.0 -2.2572592878 1.0442433252 0.4584391938 + OXYGEN 8.0 -1.3249652515 0.9973172857 -0.5939174082 + HYDROGEN 1.0 -1.6567122952 -2.4411741971 0.5567779244 + HYDROGEN 1.0 2.5749024570 -1.0890941509 0.7005195019 + HYDROGEN 1.0 0.2730588680 2.9431941180 -1.0230314901 + HYDROGEN 1.0 3.9097087287 0.9406267827 0.1564897600 + HYDROGEN 1.0 2.7519171316 2.9730124337 -0.7238677840 + HYDROGEN 1.0 -3.7332667554 -0.0183244611 -0.6390971959 + HYDROGEN 1.0 -4.3679833525 0.9638025929 0.7192269453 + HYDROGEN 1.0 -3.8400777482 1.7363141991 -0.8057377118 -------------------- @@ -13160,8 +13161,8 @@ unset echo 36 BEND 5 12 13 1.9119753 109.5481161 37 BEND 5 12 9 2.2278231 127.6448588 38 BEND 6 11 8 2.1665769 124.1357105 - 39 BEND 6 7 13 2.1446820 122.8812246 - 40 BEND 6 1 15 2.0537998 117.6740634 + 39 BEND 6 7 13 2.1446820 122.8812247 + 40 BEND 6 1 15 2.0537998 117.6740633 41 BEND 6 11 10 2.0177901 115.6108583 42 BEND 7 13 12 2.1073788 120.7439112 43 BEND 7 6 11 2.2062565 126.4091847 @@ -13175,43 +13176,43 @@ unset echo 51 BEND 19 5 21 1.8766381 107.5234409 52 BEND 19 5 20 1.9245317 110.2675419 53 BEND 20 5 21 1.9184898 109.9213698 - 54 TORSION 1 6 7 13 3.0908295 177.0914847 + 54 TORSION 1 6 7 13 3.0908295 177.0914848 55 TORSION 1 3 4 18 -3.1375455 -179.7681142 56 TORSION 1 6 7 2 0.0132930 0.7616329 - 57 TORSION 1 3 4 2 0.0090749 0.5199527 - 58 TORSION 1 6 11 10 -3.1101489 -178.1984058 - 59 TORSION 1 6 11 8 0.0208661 1.1955377 - 60 TORSION 2 7 6 11 -3.1111053 -178.2532029 - 61 TORSION 2 4 3 17 -3.1355210 -179.6521216 - 62 TORSION 2 7 13 12 -1.9260015 -110.3517577 + 57 TORSION 1 3 4 2 0.0090749 0.5199528 + 58 TORSION 1 6 11 10 -3.1101489 -178.1984056 + 59 TORSION 1 6 11 8 0.0208661 1.1955378 + 60 TORSION 2 7 6 11 -3.1111053 -178.2532028 + 61 TORSION 2 4 3 17 -3.1355210 -179.6521215 + 62 TORSION 2 7 13 12 -1.9260015 -110.3517576 63 TORSION 3 1 6 7 -0.0081012 -0.4641654 64 TORSION 3 4 2 16 3.1395921 179.8853764 65 TORSION 3 4 2 7 -0.0039315 -0.2252593 66 TORSION 3 1 6 11 3.1181330 178.6558624 - 67 TORSION 4 2 7 13 -3.0891445 -176.9949393 + 67 TORSION 4 2 7 13 -3.0891445 -176.9949394 68 TORSION 4 3 1 15 3.1339118 179.5599197 69 TORSION 4 2 7 6 -0.0074749 -0.4282794 70 TORSION 4 3 1 6 -0.0029512 -0.1690925 - 71 TORSION 5 12 13 7 -3.0137334 -172.6742022 - 72 TORSION 6 11 10 14 -3.1280970 -179.2267539 - 73 TORSION 6 7 13 12 1.2768356 73.1572896 + 71 TORSION 5 12 13 7 -3.0137334 -172.6742023 + 72 TORSION 6 11 10 14 -3.1280970 -179.2267540 + 73 TORSION 6 7 13 12 1.2768356 73.1572897 74 TORSION 6 7 2 16 3.1322388 179.4640664 - 75 TORSION 6 1 3 17 -3.1415571 -179.9979640 - 76 TORSION 7 6 11 10 0.0145741 0.8350333 - 77 TORSION 7 6 11 8 -3.1375963 -179.7710233 + 75 TORSION 6 1 3 17 -3.1415571 -179.9979641 + 76 TORSION 7 6 11 10 0.0145741 0.8350334 + 77 TORSION 7 6 11 8 -3.1375963 -179.7710232 78 TORSION 7 2 4 18 -3.1405310 -179.9391734 79 TORSION 7 6 1 15 3.1380773 179.7985858 - 80 TORSION 7 13 12 9 0.1441132 8.2570789 + 80 TORSION 7 13 12 9 0.1441132 8.2570788 81 TORSION 8 11 10 14 0.0236311 1.3539609 82 TORSION 9 12 5 19 -2.1258055 -121.7996841 83 TORSION 9 12 5 21 2.0992887 120.2803808 84 TORSION 9 12 5 20 -0.0164894 -0.9447734 85 TORSION 11 6 1 15 -0.0188738 -1.0813864 - 86 TORSION 11 6 7 13 -0.0335688 -1.9233511 + 86 TORSION 11 6 7 13 -0.0335688 -1.9233510 87 TORSION 13 12 5 19 1.0330421 59.1889511 88 TORSION 13 12 5 21 -1.0250490 -58.7309840 89 TORSION 13 12 5 20 -3.1408271 -179.9561382 - 90 TORSION 13 7 2 16 0.0505693 2.8974065 + 90 TORSION 13 7 2 16 0.0505693 2.8974064 91 TORSION 15 1 3 17 -0.0046941 -0.2689518 92 TORSION 16 2 4 18 0.0029926 0.1714623 93 TORSION 17 3 4 18 0.0010439 0.0598115 @@ -13251,10 +13252,10 @@ unset echo 4 CARB 2.8223612 * 2.4210018 * 5.0417142 4.7085518 5.1139386 5 CARB 4.4948473 3.7096225 5.5814517 2.4464018 * 3.4161328 6 CARB 0.0000000 1.4104800 * 2.4050320 * 3.3216743 2.4205105 * - 7 CARB 1.4104800 * 0.0000000 3.7074675 2.8016228 * 2.9153076 * + 7 CARB 1.4104800 * 0.0000000 3.7074675 2.8016228 * 2.9153077 * 8 OXYG 2.4050320 * 3.7074675 0.0000000 4.5488002 2.2729133 * - 9 OXYG 3.3216743 2.8016228 * 4.5488002 0.0000000 3.1051491 - 10 OXYG 2.4205105 * 2.9153076 * 2.2729133 * 3.1051491 0.0000000 + 9 OXYG 3.3216743 2.8016228 * 4.5488002 0.0000000 3.1051492 + 10 OXYG 2.4205105 * 2.9153077 * 2.2729133 * 3.1051492 0.0000000 11 CARB 1.4794089 * 2.5797654 * 1.2397797 * 3.5217915 1.3802089 * 12 CARB 3.2271212 2.4483114 * 4.6051399 1.2251208 * 2.7653263 * 13 OXYG 2.4771670 * 1.4098602 * 4.2932175 2.3123297 * 2.7009795 * @@ -13262,7 +13263,7 @@ unset echo 15 HYDR 2.1400269 * 3.3889603 2.4127883 * 5.1282385 3.9521103 16 HYDR 3.4101206 2.1367223 * 5.7992702 3.8723305 4.9518658 17 HYDR 3.4232355 3.8818699 4.8162359 6.0262682 5.8034968 - 18 HYDR 3.9074736 3.4014529 6.1014786 5.5373435 6.1787520 + 18 HYDR 3.9074736 3.4014529 6.1014786 5.5373435 6.1787521 19 HYDR 4.5015351 3.9215805 5.2656730 3.1380189 3.0015139 20 HYDR 5.2296609 4.5488385 6.0941479 2.6132126 * 3.9709560 21 HYDR 5.0330709 4.0086036 6.4060050 3.1462289 4.2828393 @@ -13302,7 +13303,7 @@ unset echo 7 CARB 2.1367223 * 3.8818699 3.4014529 3.9215805 4.5488385 8 OXYG 5.7992702 4.8162359 6.1014786 5.2656730 6.0941479 9 OXYG 3.8723305 6.0262682 5.5373435 3.1380189 2.6132126 * - 10 OXYG 4.9518658 5.8034968 6.1787520 3.0015139 3.9709560 + 10 OXYG 4.9518658 5.8034968 6.1787521 3.0015139 3.9709560 11 CARB 4.7114876 4.5965824 5.3819358 4.2096637 5.0572564 12 CARB 3.4933193 6.1752250 5.4963486 2.1242021 * 2.1282944 * 13 OXYG 2.5542624 * 5.2884909 4.5322432 2.6140936 * 3.3144276 @@ -13342,11 +13343,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 3183.3 ( 53.1 MIN) - TOTAL WALL CLOCK TIME= 3183.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2365.7 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2367.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 3183.3 ( 53.1 MIN) - TOTAL WALL CLOCK TIME= 3183.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2365.8 ( 39.4 MIN) + TOTAL WALL CLOCK TIME= 2367.6 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -13363,16 +13364,16 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1445590991 -648.1445590991 0.008498212 0.003855106 0.000000000 1.000000000 25775296 595320 - 2 1 0 -648.1448664790 -0.0003073799 0.002190132 0.000551107 0.000000000 1.000000000 24092334 719599 + 1 0 0 -648.1445590991 -648.1445590991 0.008498210 0.003855105 0.000000000 1.000000000 25775296 595320 + 2 1 0 -648.1448664789 -0.0003073799 0.002190132 0.000551107 0.000000000 1.000000000 24092334 719599 3 2 0 -648.1448603844 0.0000060945 0.001447428 0.001408530 0.000000000 1.000000000 22703704 761340 - 4 3 0 -648.1448724545 -0.0000120701 0.000480128 0.000238094 0.000000000 1.000000000 22120697 777902 + 4 3 0 -648.1448724544 -0.0000120701 0.000480128 0.000238094 0.000000000 1.000000000 22120697 777902 5 4 0 -648.1448727324 -0.0000002780 0.000157079 0.000087255 0.000000000 1.000000000 20379743 823384 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 6 5 0 -648.1464301528 -0.0015574203 0.003684208 0.001178279 25775221 595345 + 6 5 0 -648.1464301528 -0.0015574204 0.003684208 0.001178279 25775221 595345 7 6 0 -648.1464614027 -0.0000312499 0.001985327 0.000716287 23776097 729827 - 8 7 0 -648.1464570321 0.0000043705 0.001129845 0.001222859 22426302 769891 + 8 7 0 -648.1464570322 0.0000043705 0.001129845 0.001222859 22426302 769891 9 8 0 -648.1464650071 -0.0000079749 0.000291240 0.000125415 21776745 787546 10 9 0 -648.1464652343 -0.0000002273 0.000054497 0.000033834 19978782 833387 11 10 0 -648.1464652519 -0.0000000176 0.000032489 0.000022589 18769600 860771 @@ -13382,25 +13383,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464652559 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3221816411 + DFT EXCHANGE + CORRELATION ENERGY = -69.3221816407 TOTAL ELECTRON NUMBER = 94.0000604978 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.82 TOTAL CPU TIME = 3325.2 ( 55.4 MIN) - TOTAL WALL CLOCK TIME= 3325.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 100.05 TOTAL CPU TIME = 2465.8 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2467.7 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 3325.4 ( 55.4 MIN) - TOTAL WALL CLOCK TIME= 3325.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 2466.0 ( 41.1 MIN) + TOTAL WALL CLOCK TIME= 2467.9 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 3359.2 ( 56.0 MIN) - TOTAL WALL CLOCK TIME= 3359.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.15 TOTAL CPU TIME = 2496.1 ( 41.6 MIN) + TOTAL WALL CLOCK TIME= 2498.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 3362.4 ( 56.0 MIN) - TOTAL WALL CLOCK TIME= 3362.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 2499.1 ( 41.7 MIN) + TOTAL WALL CLOCK TIME= 2501.1 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 18 ENERGY= -648.1464653 @@ -13520,27 +13521,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0904510818 -0.1925222814 0.3283402885 - CARBON 6.0 0.7990286014 2.0728537252 -0.6518374374 - CARBON 6.0 2.8340718370 0.9435483893 0.0164208995 - CARBON 6.0 2.1856428832 2.0802229913 -0.4827173336 - CARBON 6.0 -3.6442128968 0.9373333825 -0.0932222005 - CARBON 6.0 0.6915232018 -0.2267991716 0.1585066689 - CARBON 6.0 0.0579981670 0.9346290218 -0.3306957838 - OXYGEN 8.0 0.6339051921 -2.5029667524 0.9330281668 - OXYGEN 8.0 -1.9264286688 1.1620137266 1.6338953837 - OXYGEN 8.0 -1.3264787978 -1.5574774933 0.2777852819 - CARBON 6.0 0.0355732768 -1.5091710836 0.4953338301 - CARBON 6.0 -2.2566637877 1.0412621631 0.4603319581 - OXYGEN 8.0 -1.3253418959 1.0008273715 -0.5932131913 - HYDROGEN 1.0 -1.6545183675 -2.4450580105 0.5405731773 - HYDROGEN 1.0 2.5719134761 -1.0859326212 0.7084662429 - HYDROGEN 1.0 0.2740623032 2.9402517072 -1.0339814480 - HYDROGEN 1.0 3.9091731491 0.9420478814 0.1588725357 - HYDROGEN 1.0 2.7531417037 2.9699722022 -0.7353540284 - HYDROGEN 1.0 -3.7402072526 -0.0023597133 -0.6457211308 - HYDROGEN 1.0 -4.3672514099 0.9702191586 0.7221323263 - HYDROGEN 1.0 -3.8370027663 1.7551251970 -0.7952706922 + CARBON 6.0 2.0904510816 -0.1925222815 0.3283402882 + CARBON 6.0 0.7990286020 2.0728537258 -0.6518374372 + CARBON 6.0 2.8340718372 0.9435483889 0.0164208990 + CARBON 6.0 2.1856428838 2.0802229914 -0.4827173338 + CARBON 6.0 -3.6442128963 0.9373333805 -0.0932222006 + CARBON 6.0 0.6915232017 -0.2267991710 0.1585066689 + CARBON 6.0 0.0579981673 0.9346290226 -0.3306957837 + OXYGEN 8.0 0.6339051909 -2.5029667519 0.9330281667 + OXYGEN 8.0 -1.9264286681 1.1620137237 1.6338953829 + OXYGEN 8.0 -1.3264787990 -1.5574774911 0.2777852836 + CARBON 6.0 0.0355732760 -1.5091710826 0.4953338305 + CARBON 6.0 -2.2566637873 1.0412621616 0.4603319578 + OXYGEN 8.0 -1.3253418955 1.0008273727 -0.5932131916 + HYDROGEN 1.0 -1.6545183694 -2.4450580079 0.5405731795 + HYDROGEN 1.0 2.5719134759 -1.0859326214 0.7084662425 + HYDROGEN 1.0 0.2740623040 2.9402517081 -1.0339814476 + HYDROGEN 1.0 3.9091731495 0.9420478807 0.1588725348 + HYDROGEN 1.0 2.7531417048 2.9699722019 -0.7353540285 + HYDROGEN 1.0 -3.7402072511 -0.0023597145 -0.6457211326 + HYDROGEN 1.0 -4.3672514096 0.9702191549 0.7221323261 + HYDROGEN 1.0 -3.8370027663 1.7551251956 -0.7952706916 -------------------- @@ -13581,8 +13582,8 @@ unset echo 29 BEND 2 4 18 2.0889269 119.6866931 30 BEND 3 1 6 2.1206572 121.5047091 31 BEND 3 1 15 2.1102276 120.9071373 - 32 BEND 3 4 18 2.1016724 120.4169570 - 33 BEND 4 3 17 2.1023738 120.4571430 + 32 BEND 3 4 18 2.1016724 120.4169569 + 33 BEND 4 3 17 2.1023738 120.4571429 34 BEND 4 2 16 2.1169552 121.2925999 35 BEND 4 2 7 2.0984321 120.2313009 36 BEND 5 12 13 1.9119692 109.5477638 @@ -13597,21 +13598,21 @@ unset echo 45 BEND 8 11 10 2.0988418 120.2547785 46 BEND 9 12 13 2.1433591 122.8054306 47 BEND 11 10 14 1.8955756 108.6084799 - 48 BEND 12 5 19 1.9044630 109.1176945 + 48 BEND 12 5 19 1.9044630 109.1176944 49 BEND 12 5 21 1.9265875 110.3853337 50 BEND 12 5 20 1.9134071 109.6301487 51 BEND 19 5 21 1.8777979 107.5898968 - 52 BEND 19 5 20 1.9233631 110.2005871 + 52 BEND 19 5 20 1.9233631 110.2005872 53 BEND 20 5 21 1.9179449 109.8901505 54 TORSION 1 6 7 13 3.0944394 177.2983189 55 TORSION 1 3 4 18 -3.1352664 -179.6375340 56 TORSION 1 6 7 2 0.0146526 0.8395331 57 TORSION 1 3 4 2 0.0111514 0.6389307 - 58 TORSION 1 6 11 10 -3.0983242 -177.5208975 + 58 TORSION 1 6 11 10 -3.0983242 -177.5208976 59 TORSION 1 6 11 8 0.0306875 1.7582662 - 60 TORSION 2 7 6 11 -3.1055909 -177.9372490 + 60 TORSION 2 7 6 11 -3.1055909 -177.9372491 61 TORSION 2 4 3 17 -3.1329507 -179.5048528 - 62 TORSION 2 7 13 12 -1.9356801 -110.9063022 + 62 TORSION 2 7 13 12 -1.9356801 -110.9063023 63 TORSION 3 1 6 7 -0.0083670 -0.4793927 64 TORSION 3 4 2 16 3.1390908 179.8566538 65 TORSION 3 4 2 7 -0.0049315 -0.2825524 @@ -13622,24 +13623,24 @@ unset echo 70 TORSION 4 3 1 6 -0.0043968 -0.2519168 71 TORSION 5 12 13 7 -3.0200401 -173.0355490 72 TORSION 6 11 10 14 -3.1336170 -179.5430273 - 73 TORSION 6 7 13 12 1.2649922 72.4787150 + 73 TORSION 6 7 13 12 1.2649922 72.4787149 74 TORSION 6 7 2 16 3.1310128 179.3938209 75 TORSION 6 1 3 17 3.1396914 179.8910666 - 76 TORSION 7 6 11 10 0.0223235 1.2790421 + 76 TORSION 7 6 11 10 0.0223235 1.2790420 77 TORSION 7 6 11 8 -3.1318501 -179.4417942 78 TORSION 7 2 4 18 3.1414510 179.9918811 79 TORSION 7 6 1 15 3.1371286 179.7442314 - 80 TORSION 7 13 12 9 0.1365083 7.8213516 + 80 TORSION 7 13 12 9 0.1365083 7.8213517 81 TORSION 8 11 10 14 0.0200301 1.1476396 82 TORSION 9 12 5 19 -2.1221319 -121.5892020 - 83 TORSION 9 12 5 21 2.1009438 120.3752121 + 83 TORSION 9 12 5 21 2.1009438 120.3752122 84 TORSION 9 12 5 20 -0.0142327 -0.8154750 85 TORSION 11 6 1 15 -0.0235312 -1.3482364 86 TORSION 11 6 7 13 -0.0258041 -1.4784632 87 TORSION 13 12 5 19 1.0353355 59.3203554 88 TORSION 13 12 5 21 -1.0247741 -58.7152304 89 TORSION 13 12 5 20 -3.1399506 -179.9059176 - 90 TORSION 13 7 2 16 0.0471624 2.7022046 + 90 TORSION 13 7 2 16 0.0471624 2.7022047 91 TORSION 15 1 3 17 -0.0059330 -0.3399339 92 TORSION 16 2 4 18 0.0022879 0.1310873 93 TORSION 17 3 4 18 0.0038167 0.2186825 @@ -13681,8 +13682,8 @@ unset echo 6 CARB 0.0000000 1.4105277 * 2.4050244 * 3.3104751 2.4201786 * 7 CARB 1.4105277 * 0.0000000 3.7075237 2.8016552 * 2.9150678 * 8 OXYG 2.4050244 * 3.7075237 0.0000000 4.5253294 2.2729713 * - 9 OXYG 3.3104751 2.8016552 * 4.5253294 0.0000000 3.0975163 - 10 OXYG 2.4201786 * 2.9150678 * 2.2729713 * 3.0975163 0.0000000 + 9 OXYG 3.3104751 2.8016552 * 4.5253294 0.0000000 3.0975162 + 10 OXYG 2.4201786 * 2.9150678 * 2.2729713 * 3.0975162 0.0000000 11 CARB 1.4792568 * 2.5797261 * 1.2398416 * 3.5044261 1.3801619 * 12 CARB 3.2234895 2.4484190 * 4.5978679 1.2251071 * 2.7662276 * 13 OXYG 2.4778811 * 1.4095841 * 4.2947218 2.3124227 * 2.7025106 * @@ -13770,11 +13771,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 3362.5 ( 56.0 MIN) - TOTAL WALL CLOCK TIME= 3362.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2499.1 ( 41.7 MIN) + TOTAL WALL CLOCK TIME= 2501.2 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 3362.5 ( 56.0 MIN) - TOTAL WALL CLOCK TIME= 3362.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2499.2 ( 41.7 MIN) + TOTAL WALL CLOCK TIME= 2501.2 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -13791,44 +13792,44 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1445129592 -648.1445129592 0.008509173 0.004089757 0.000000000 1.000000000 25776649 595395 + 1 0 0 -648.1445129593 -648.1445129593 0.008509174 0.004089757 0.000000000 1.000000000 25776649 595395 2 1 0 -648.1448658136 -0.0003528544 0.002344679 0.000614184 0.000000000 1.000000000 24118304 718930 - 3 2 0 -648.1448578674 0.0000079462 0.001546605 0.001566410 0.000000000 1.000000000 22799541 758918 + 3 2 0 -648.1448578674 0.0000079462 0.001546605 0.001566411 0.000000000 1.000000000 22799541 758918 4 3 0 -648.1448727575 -0.0000148900 0.000483532 0.000229901 0.000000000 1.000000000 22228669 775228 5 4 0 -648.1448730627 -0.0000003052 0.000153324 0.000084521 0.000000000 1.000000000 20514113 820415 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 6 5 0 -648.1464381926 -0.0015651300 0.003707485 0.001189054 25776587 595429 + 6 5 0 -648.1464381926 -0.0015651299 0.003707485 0.001189054 25776587 595429 7 6 0 -648.1464692110 -0.0000310183 0.001990018 0.000715558 23779137 729869 8 7 0 -648.1464648835 0.0000043275 0.001134985 0.001211064 22427258 769920 9 8 0 -648.1464728880 -0.0000080045 0.000293052 0.000127208 21785332 787439 10 9 0 -648.1464731242 -0.0000002362 0.000053925 0.000033101 19990685 833264 11 10 0 -648.1464731410 -0.0000000169 0.000031987 0.000023183 18757124 861174 - 12 11 0 -648.1464731443 -0.0000000033 0.000010960 0.000010870 17353463 893192 + 12 11 0 -648.1464731444 -0.0000000033 0.000010960 0.000010870 17353463 893192 13 12 0 -648.1464731450 -0.0000000007 0.000003455 0.000003223 15794713 926733 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464731450 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3222509005 + DFT EXCHANGE + CORRELATION ENERGY = -69.3222509008 TOTAL ELECTRON NUMBER = 94.0000830841 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.86 TOTAL CPU TIME = 3504.3 ( 58.4 MIN) - TOTAL WALL CLOCK TIME= 3504.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.97 TOTAL CPU TIME = 2599.1 ( 43.3 MIN) + TOTAL WALL CLOCK TIME= 2601.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 3504.6 ( 58.4 MIN) - TOTAL WALL CLOCK TIME= 3504.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2599.3 ( 43.3 MIN) + TOTAL WALL CLOCK TIME= 2601.4 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 3538.3 ( 59.0 MIN) - TOTAL WALL CLOCK TIME= 3538.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.20 TOTAL CPU TIME = 2629.5 ( 43.8 MIN) + TOTAL WALL CLOCK TIME= 2631.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 3541.6 ( 59.0 MIN) - TOTAL WALL CLOCK TIME= 3541.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 2632.5 ( 43.9 MIN) + TOTAL WALL CLOCK TIME= 2634.6 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 19 ENERGY= -648.1464731 @@ -13947,27 +13948,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0903916475 -0.1911905378 0.3297422171 - CARBON 6.0 0.8003441940 2.0728261100 -0.6553700508 - CARBON 6.0 2.8345196549 0.9433789018 0.0152896464 - CARBON 6.0 2.1866697402 2.0793649008 -0.4869315041 - CARBON 6.0 -3.6441122684 0.9422775596 -0.0929319674 - CARBON 6.0 0.6910350330 -0.2248622443 0.1599804438 - CARBON 6.0 0.0580756105 0.9356678328 -0.3314082102 - OXYGEN 8.0 0.6314339212 -2.4990672691 0.9405083565 - OXYGEN 8.0 -1.9255970736 1.1478280118 1.6358180187 - OXYGEN 8.0 -1.3262285383 -1.5571229943 0.2714192099 - CARBON 6.0 0.0345825763 -1.5066614281 0.4973711134 - CARBON 6.0 -2.2564573674 1.0379507050 0.4614780711 - OXYGEN 8.0 -1.3251414398 1.0040306527 -0.5927646831 - HYDROGEN 1.0 -1.6544540373 -2.4450712246 0.5330203088 - HYDROGEN 1.0 2.5692153236 -1.0851222930 0.7120585507 - HYDROGEN 1.0 0.2746303007 2.9389929782 -1.0393713418 - HYDROGEN 1.0 3.9095929055 0.9424619508 0.1580307515 - HYDROGEN 1.0 2.7550306233 2.9677522680 -0.7424400715 - HYDROGEN 1.0 -3.7434568262 0.0066851873 -0.6518180102 - HYDROGEN 1.0 -4.3673177962 0.9715488546 0.7224463054 - HYDROGEN 1.0 -3.8345450067 1.7657564687 -0.7889315271 + CARBON 6.0 2.0903916475 -0.1911905377 0.3297422175 + CARBON 6.0 0.8003441937 2.0728261097 -0.6553700510 + CARBON 6.0 2.8345196547 0.9433789021 0.0152896469 + CARBON 6.0 2.1866697398 2.0793649009 -0.4869315039 + CARBON 6.0 -3.6441122686 0.9422775602 -0.0929319670 + CARBON 6.0 0.6910350331 -0.2248622446 0.1599804436 + CARBON 6.0 0.0580756105 0.9356678323 -0.3314082104 + OXYGEN 8.0 0.6314339214 -2.4990672692 0.9405083568 + OXYGEN 8.0 -1.9255970735 1.1478280140 1.6358180193 + OXYGEN 8.0 -1.3262285377 -1.5571229959 0.2714192082 + CARBON 6.0 0.0345825766 -1.5066614286 0.4973711129 + CARBON 6.0 -2.2564573674 1.0379507058 0.4614780714 + OXYGEN 8.0 -1.3251414401 1.0040306519 -0.5927646831 + HYDROGEN 1.0 -1.6544540365 -2.4450712264 0.5330203071 + HYDROGEN 1.0 2.5692153240 -1.0851222926 0.7120585511 + HYDROGEN 1.0 0.2746303003 2.9389929778 -1.0393713421 + HYDROGEN 1.0 3.9095929053 0.9424619515 0.1580307522 + HYDROGEN 1.0 2.7550306229 2.9677522681 -0.7424400710 + HYDROGEN 1.0 -3.7434568269 0.0066851873 -0.6518180087 + HYDROGEN 1.0 -4.3673177963 0.9715488566 0.7224463058 + HYDROGEN 1.0 -3.8345450064 1.7657564685 -0.7889315277 -------------------- @@ -14004,20 +14005,20 @@ unset echo 25 BEND 1 6 7 2.0575044 117.8863165 26 BEND 2 7 13 2.0255912 116.0578290 27 BEND 2 4 3 2.0926977 119.9027478 - 28 BEND 2 7 6 2.1089005 120.8310990 + 28 BEND 2 7 6 2.1089005 120.8310991 29 BEND 2 4 18 2.0890537 119.6939606 30 BEND 3 1 6 2.1205810 121.5003424 31 BEND 3 1 15 2.1124004 121.0316296 - 32 BEND 3 4 18 2.1014243 120.4027409 + 32 BEND 3 4 18 2.1014243 120.4027408 33 BEND 4 3 17 2.1017032 120.4187235 34 BEND 4 2 16 2.1183871 121.3746419 35 BEND 4 2 7 2.0985785 120.2396915 - 36 BEND 5 12 13 1.9117924 109.5376384 + 36 BEND 5 12 13 1.9117924 109.5376383 37 BEND 5 12 9 2.2280914 127.6602351 38 BEND 6 11 8 2.1669724 124.1583714 39 BEND 6 7 13 2.1472113 123.0261442 - 40 BEND 6 1 15 2.0501974 117.4676571 - 41 BEND 6 11 10 2.0173616 115.5863028 + 40 BEND 6 1 15 2.0501974 117.4676572 + 41 BEND 6 11 10 2.0173616 115.5863029 42 BEND 7 13 12 2.1081038 120.7854511 43 BEND 7 6 11 2.2060884 126.3995542 44 BEND 7 2 16 2.0662163 118.3854759 @@ -14034,26 +14035,26 @@ unset echo 55 TORSION 1 3 4 18 -3.1342621 -179.5799875 56 TORSION 1 6 7 2 0.0150854 0.8643294 57 TORSION 1 3 4 2 0.0120566 0.6907913 - 58 TORSION 1 6 11 10 -3.0910637 -177.1049064 + 58 TORSION 1 6 11 10 -3.0910637 -177.1049063 59 TORSION 1 6 11 8 0.0359295 2.0586061 60 TORSION 2 7 6 11 -3.1033917 -177.8112471 61 TORSION 2 4 3 17 -3.1317425 -179.4356292 - 62 TORSION 2 7 13 12 -1.9438721 -111.3756661 - 63 TORSION 3 1 6 7 -0.0086418 -0.4951407 - 64 TORSION 3 4 2 16 3.1387296 179.8359576 + 62 TORSION 2 7 13 12 -1.9438721 -111.3756660 + 63 TORSION 3 1 6 7 -0.0086418 -0.4951408 + 64 TORSION 3 4 2 16 3.1387296 179.8359575 65 TORSION 3 4 2 7 -0.0056803 -0.3254600 66 TORSION 3 1 6 11 3.1123026 178.3218023 - 67 TORSION 4 2 7 13 -3.0929801 -177.2147047 + 67 TORSION 4 2 7 13 -3.0929801 -177.2147048 68 TORSION 4 3 1 15 3.1328382 179.4984062 69 TORSION 4 2 7 6 -0.0081451 -0.4666775 70 TORSION 4 3 1 6 -0.0047892 -0.2743982 - 71 TORSION 5 12 13 7 -3.0230183 -173.2061900 + 71 TORSION 5 12 13 7 -3.0230183 -173.2061901 72 TORSION 6 11 10 14 -3.1363969 -179.7023078 - 73 TORSION 6 7 13 12 1.2558512 71.9549759 + 73 TORSION 6 7 13 12 1.2558512 71.9549760 74 TORSION 6 7 2 16 3.1307135 179.3766731 75 TORSION 6 1 3 17 3.1389994 179.8514202 76 TORSION 7 6 11 10 0.0278543 1.5959327 - 77 TORSION 7 6 11 8 -3.1283378 -179.2405549 + 77 TORSION 7 6 11 8 -3.1283378 -179.2405548 78 TORSION 7 2 4 18 3.1406046 179.9433879 79 TORSION 7 6 1 15 3.1367803 179.7242735 80 TORSION 7 13 12 9 0.1334498 7.6461128 @@ -14108,12 +14109,12 @@ unset echo 6 CARB 0.0000000 1.4102945 * 2.4051579 * 3.3028985 2.4200598 * 7 CARB 1.4102945 * 0.0000000 3.7072789 2.8017759 * 2.9143962 * 8 OXYG 2.4051579 * 3.7072789 0.0000000 4.5079605 2.2731875 * - 9 OXYG 3.3028985 2.8017759 * 4.5079605 0.0000000 3.0882983 - 10 OXYG 2.4200598 * 2.9143962 * 2.2731875 * 3.0882983 0.0000000 + 9 OXYG 3.3028985 2.8017759 * 4.5079605 0.0000000 3.0882984 + 10 OXYG 2.4200598 * 2.9143962 * 2.2731875 * 3.0882984 0.0000000 11 CARB 1.4791117 * 2.5792246 * 1.2399482 * 3.4906561 1.3803650 * 12 CARB 3.2207621 2.4487126 * 4.5912833 1.2249963 * 2.7633052 * 13 OXYG 2.4782596 * 1.4093509 * 4.2954404 2.3125323 * 2.7030211 * - 14 HYDR 3.2511237 3.8870800 2.3225516 * 3.7681038 0.9821503 * + 14 HYDR 3.2511238 3.8870800 2.3225516 * 3.7681038 0.9821503 * 15 HYDR 2.1383168 * 3.3879549 2.4096528 * 5.1032085 3.9485986 16 HYDR 3.4090787 2.1357480 * 5.7982525 3.8994757 4.9493413 17 HYDR 3.4237062 3.8824969 4.8169203 6.0229123 5.8029827 @@ -14129,7 +14130,7 @@ unset echo 3 CARB 3.7516327 5.1113672 4.2043060 5.6480549 2.1611780 * 4 CARB 4.2965004 4.6610517 3.6742839 6.0220475 3.4055686 5 CARB 4.4585374 1.4973677 * 2.3730301 * 3.9780256 6.5851196 - 6 CARB 1.4791117 * 3.2207621 2.4782596 * 3.2511237 2.1383168 * + 6 CARB 1.4791117 * 3.2207621 2.4782596 * 3.2511238 2.1383168 * 7 CARB 2.5792246 * 2.4487126 * 1.4093509 * 3.8870800 3.3879549 8 OXYG 1.2399482 * 4.5912833 4.2954404 2.3225516 * 2.4096528 * 9 OXYG 3.4906561 1.2249963 * 2.3125323 * 3.7681038 5.1032085 @@ -14197,11 +14198,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 3541.6 ( 59.0 MIN) - TOTAL WALL CLOCK TIME= 3541.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2632.5 ( 43.9 MIN) + TOTAL WALL CLOCK TIME= 2634.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 3541.7 ( 59.0 MIN) - TOTAL WALL CLOCK TIME= 3541.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2632.5 ( 43.9 MIN) + TOTAL WALL CLOCK TIME= 2634.6 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -14218,14 +14219,14 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1447131403 -648.1447131403 0.005941489 0.002726286 0.000000000 1.000000000 25780847 595383 + 1 0 0 -648.1447131403 -648.1447131403 0.005941487 0.002726286 0.000000000 1.000000000 25780847 595383 2 1 0 -648.1448759869 -0.0001628466 0.002488784 0.000713539 0.000000000 1.000000000 23972601 723618 - 3 2 0 -648.1448649982 0.0000109887 0.001581311 0.001668429 0.000000000 1.000000000 22747776 760557 + 3 2 0 -648.1448649981 0.0000109887 0.001581310 0.001668429 0.000000000 1.000000000 22747776 760557 4 3 0 -648.1448814581 -0.0000164600 0.000400902 0.000177768 0.000000000 1.000000000 22229699 775183 5 4 0 -648.1448817721 -0.0000003139 0.000096329 0.000056621 0.000000000 1.000000000 20354412 824298 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 6 5 0 -648.1464431184 -0.0015613463 0.003821028 0.001195411 25780790 595397 + 6 5 0 -648.1464431184 -0.0015613464 0.003821028 0.001195411 25780790 595397 7 6 0 -648.1464737857 -0.0000306673 0.001996546 0.000712425 23784812 729851 8 7 0 -648.1464695219 0.0000042638 0.001137857 0.001194920 22434295 769834 9 8 0 -648.1464775340 -0.0000080121 0.000295426 0.000129653 21796023 787277 @@ -14237,25 +14238,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464777986 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3221479328 + DFT EXCHANGE + CORRELATION ENERGY = -69.3221479323 TOTAL ELECTRON NUMBER = 94.0001001096 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.82 TOTAL CPU TIME = 3683.5 ( 61.4 MIN) - TOTAL WALL CLOCK TIME= 3683.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.81 TOTAL CPU TIME = 2732.4 ( 45.5 MIN) + TOTAL WALL CLOCK TIME= 2734.5 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 3683.7 ( 61.4 MIN) - TOTAL WALL CLOCK TIME= 3683.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2732.5 ( 45.5 MIN) + TOTAL WALL CLOCK TIME= 2734.7 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 3717.5 ( 62.0 MIN) - TOTAL WALL CLOCK TIME= 3717.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.17 TOTAL CPU TIME = 2762.7 ( 46.0 MIN) + TOTAL WALL CLOCK TIME= 2764.9 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 3720.8 ( 62.0 MIN) - TOTAL WALL CLOCK TIME= 3721.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 2765.7 ( 46.1 MIN) + TOTAL WALL CLOCK TIME= 2767.9 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 20 ENERGY= -648.1464778 @@ -14326,7 +14327,7 @@ unset echo 30 SYM.CRD. -1.3129013 -0.0001811 31 SYM.CRD. -0.3706232 0.0000008 32 SYM.CRD. -0.5633090 -0.0000599 - 33 SYM.CRD. 0.4190995 -0.0000115 + 33 SYM.CRD. 0.4190994 -0.0000115 34 SYM.CRD. 0.0053015 -0.0000714 35 SYM.CRD. -0.6453613 0.0000361 36 SYM.CRD. 0.5526864 0.0000247 @@ -14374,27 +14375,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0906443677 -0.1907178090 0.3303572622 - CARBON 6.0 0.8004042952 2.0725370824 -0.6565982917 - CARBON 6.0 2.8344847743 0.9433220278 0.0148704586 - CARBON 6.0 2.1864010290 2.0790781435 -0.4884155713 - CARBON 6.0 -3.6444971712 0.9459078701 -0.0923653209 - CARBON 6.0 0.6909685313 -0.2245363599 0.1603046827 - CARBON 6.0 0.0578673330 0.9353597395 -0.3316179649 - OXYGEN 8.0 0.6312033147 -2.4974547529 0.9447497710 - OXYGEN 8.0 -1.9255183441 1.1443889202 1.6369287430 - OXYGEN 8.0 -1.3251143286 -1.5591975357 0.2661950230 - CARBON 6.0 0.0347914687 -1.5063190521 0.4980802085 - CARBON 6.0 -2.2567691426 1.0375410838 0.4623865956 - OXYGEN 8.0 -1.3253967447 1.0046611119 -0.5922939504 - HYDROGEN 1.0 -1.6528642056 -2.4473059783 0.5278993600 - HYDROGEN 1.0 2.5680657908 -1.0851004368 0.7134031615 - HYDROGEN 1.0 0.2735823657 2.9379068546 -1.0409275880 - HYDROGEN 1.0 3.9096117152 0.9435028353 0.1572584277 - HYDROGEN 1.0 2.7552544594 2.9669305605 -0.7447086785 - HYDROGEN 1.0 -3.7464334765 0.0114036071 -0.6526216143 - HYDROGEN 1.0 -4.3679429828 0.9758171885 0.7227964057 - HYDROGEN 1.0 -3.8328293890 1.7710248708 -0.7870139469 + CARBON 6.0 2.0906443674 -0.1907178088 0.3303572628 + CARBON 6.0 0.8004042949 2.0725370820 -0.6565982926 + CARBON 6.0 2.8344847740 0.9433220279 0.0148704587 + CARBON 6.0 2.1864010288 2.0790781432 -0.4884155720 + CARBON 6.0 -3.6444971716 0.9459078728 -0.0923653201 + CARBON 6.0 0.6909685311 -0.2245363599 0.1603046830 + CARBON 6.0 0.0578673328 0.9353597393 -0.3316179652 + OXYGEN 8.0 0.6312033152 -2.4974547520 0.9447497736 + OXYGEN 8.0 -1.9255183439 1.1443889185 1.6369287433 + OXYGEN 8.0 -1.3251143276 -1.5591975375 0.2661950197 + CARBON 6.0 0.0347914690 -1.5063190523 0.4980802088 + CARBON 6.0 -2.2567691427 1.0375410840 0.4623865960 + OXYGEN 8.0 -1.3253967451 1.0046611123 -0.5922939502 + HYDROGEN 1.0 -1.6528642041 -2.4473059802 0.5278993563 + HYDROGEN 1.0 2.5680657907 -1.0851004362 0.7134031627 + HYDROGEN 1.0 0.2735823656 2.9379068540 -1.0409275893 + HYDROGEN 1.0 3.9096117149 0.9435028356 0.1572584281 + HYDROGEN 1.0 2.7552544592 2.9669305600 -0.7447086798 + HYDROGEN 1.0 -3.7464334787 0.0114036105 -0.6526216142 + HYDROGEN 1.0 -4.3679429828 0.9758171918 0.7227964068 + HYDROGEN 1.0 -3.8328293883 1.7710248745 -0.7870139453 -------------------- @@ -14434,14 +14435,14 @@ unset echo 28 BEND 2 7 6 2.1086694 120.8178547 29 BEND 2 4 18 2.0895219 119.7207855 30 BEND 3 1 6 2.1204117 121.4906422 - 31 BEND 3 1 15 2.1139730 121.1217288 + 31 BEND 3 1 15 2.1139730 121.1217287 32 BEND 3 4 18 2.1008390 120.3692090 33 BEND 4 3 17 2.1008198 120.3681056 34 BEND 4 2 16 2.1195580 121.4417279 35 BEND 4 2 7 2.0985878 120.2402254 36 BEND 5 12 13 1.9116073 109.5270319 37 BEND 5 12 9 2.2283484 127.6749606 - 38 BEND 6 11 8 2.1670861 124.1648900 + 38 BEND 6 11 8 2.1670861 124.1648899 39 BEND 6 7 13 2.1479983 123.0712368 40 BEND 6 1 15 2.0487926 117.3871689 41 BEND 6 11 10 2.0173343 115.5847426 @@ -14461,14 +14462,14 @@ unset echo 55 TORSION 1 3 4 18 -3.1341514 -179.5736503 56 TORSION 1 6 7 2 0.0155696 0.8920748 57 TORSION 1 3 4 2 0.0121576 0.6965774 - 58 TORSION 1 6 11 10 -3.0861017 -176.8206012 - 59 TORSION 1 6 11 8 0.0391326 2.2421349 + 58 TORSION 1 6 11 10 -3.0861017 -176.8206010 + 59 TORSION 1 6 11 8 0.0391326 2.2421350 60 TORSION 2 7 6 11 -3.1027914 -177.7768516 61 TORSION 2 4 3 17 -3.1315425 -179.4241696 62 TORSION 2 7 13 12 -1.9455642 -111.4726196 63 TORSION 3 1 6 7 -0.0092494 -0.5299492 64 TORSION 3 4 2 16 3.1383642 179.8150261 - 65 TORSION 3 4 2 7 -0.0058981 -0.3379366 + 65 TORSION 3 4 2 7 -0.0058981 -0.3379367 66 TORSION 3 1 6 11 3.1115923 178.2811072 67 TORSION 4 2 7 13 -3.0936503 -177.2531053 68 TORSION 4 3 1 15 3.1327040 179.4907176 @@ -14479,8 +14480,8 @@ unset echo 73 TORSION 6 7 13 12 1.2535933 71.8256073 74 TORSION 6 7 2 16 3.1307790 179.3804206 75 TORSION 6 1 3 17 3.1392235 179.8642578 - 76 TORSION 7 6 11 10 0.0327075 1.8740008 - 77 TORSION 7 6 11 8 -3.1252435 -179.0632631 + 76 TORSION 7 6 11 10 0.0327075 1.8740010 + 77 TORSION 7 6 11 8 -3.1252435 -179.0632630 78 TORSION 7 2 4 18 3.1403801 179.9305279 79 TORSION 7 6 1 15 3.1366047 179.7142139 80 TORSION 7 13 12 9 0.1321917 7.5740264 @@ -14489,8 +14490,8 @@ unset echo 83 TORSION 9 12 5 21 2.1025156 120.4652682 84 TORSION 9 12 5 20 -0.0120017 -0.6876464 85 TORSION 11 6 1 15 -0.0257389 -1.4747297 - 86 TORSION 11 6 7 13 -0.0214334 -1.2280426 - 87 TORSION 13 12 5 19 1.0386826 59.5121267 + 86 TORSION 11 6 7 13 -0.0214334 -1.2280425 + 87 TORSION 13 12 5 19 1.0386826 59.5121268 88 TORSION 13 12 5 21 -1.0225713 -58.5890205 89 TORSION 13 12 5 20 -3.1370886 -179.7419351 90 TORSION 13 7 2 16 0.0453550 2.5986509 @@ -14546,7 +14547,7 @@ unset echo 17 HYDR 3.4240311 3.8826539 4.8174987 6.0231655 5.8032519 18 HYDR 3.9071456 3.4020319 6.1012597 5.5590907 6.1771491 19 HYDR 4.5174167 3.9280330 5.2924162 3.1371051 3.0288279 - 20 HYDR 5.2297066 4.5498597 6.0913336 2.6133298 * 3.9866766 + 20 HYDR 5.2297066 4.5498597 6.0913336 2.6133298 * 3.9866767 21 HYDR 5.0343247 4.0054017 6.4145547 3.1473808 4.2997983 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR @@ -14584,7 +14585,7 @@ unset echo 7 CARB 2.1353801 * 3.8826539 3.4020319 3.9280330 4.5498597 8 OXYG 5.7977550 4.8174987 6.1012597 5.2924162 6.0913336 9 OXYG 3.9017515 6.0231655 5.5590907 3.1371051 2.6133298 * - 10 OXYG 4.9485704 5.8032519 6.1771491 3.0288279 3.9866766 + 10 OXYG 4.9485704 5.8032519 6.1771491 3.0288279 3.9866767 11 CARB 4.7092154 4.5969575 5.3810227 4.2338232 5.0592063 12 CARB 3.5034301 6.1746416 5.5045439 2.1249238 * 2.1280691 * 13 OXYG 2.5486164 * 5.2887506 4.5305017 2.6175597 * 3.3147220 @@ -14624,11 +14625,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 3720.8 ( 62.0 MIN) - TOTAL WALL CLOCK TIME= 3721.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 2765.7 ( 46.1 MIN) + TOTAL WALL CLOCK TIME= 2767.9 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 3720.8 ( 62.0 MIN) - TOTAL WALL CLOCK TIME= 3721.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2765.7 ( 46.1 MIN) + TOTAL WALL CLOCK TIME= 2767.9 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -14659,30 +14660,30 @@ unset echo 10 9 0 -648.1464806959 -0.0000002448 0.000052246 0.000032546 20001717 833126 11 10 0 -648.1464807118 -0.0000000159 0.000031758 0.000024357 18736724 861701 12 11 0 -648.1464807151 -0.0000000033 0.000010770 0.000010808 17338524 893542 - 13 12 0 -648.1464807157 -0.0000000006 0.000003403 0.000003199 15785890 926767 + 13 12 0 -648.1464807158 -0.0000000006 0.000003403 0.000003199 15785890 926767 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) - FINAL R-B3LYP ENERGY IS -648.1464807157 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3218348513 + FINAL R-B3LYP ENERGY IS -648.1464807158 AFTER 13 ITERATIONS + DFT EXCHANGE + CORRELATION ENERGY = -69.3218348515 TOTAL ELECTRON NUMBER = 94.0001069778 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.96 TOTAL CPU TIME = 3862.8 ( 64.4 MIN) - TOTAL WALL CLOCK TIME= 3863.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.74 TOTAL CPU TIME = 2865.5 ( 47.8 MIN) + TOTAL WALL CLOCK TIME= 2867.7 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 3863.0 ( 64.4 MIN) - TOTAL WALL CLOCK TIME= 3863.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2865.7 ( 47.8 MIN) + TOTAL WALL CLOCK TIME= 2867.9 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 3896.8 ( 64.9 MIN) - TOTAL WALL CLOCK TIME= 3897.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.10 TOTAL CPU TIME = 2895.8 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2898.0 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 3900.0 ( 65.0 MIN) - TOTAL WALL CLOCK TIME= 3900.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.96 TOTAL CPU TIME = 2898.7 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2901.0 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 21 ENERGY= -648.1464807 @@ -14726,7 +14727,7 @@ unset echo 3 SYM.CRD. 0.1493861 -0.0000062 4 SYM.CRD. -0.8537448 -0.0000330 5 SYM.CRD. 1.4900087 0.0000453 - 6 SYM.CRD. -2.7717219 0.0000955 + 6 SYM.CRD. -2.7717218 0.0000955 7 SYM.CRD. 1.0664914 0.0000781 8 SYM.CRD. 0.1361301 -0.0000715 9 SYM.CRD. 1.5067171 -0.0000235 @@ -14751,7 +14752,7 @@ unset echo 28 SYM.CRD. 0.2227468 -0.0000266 29 SYM.CRD. -0.8664445 -0.0000923 30 SYM.CRD. -1.3121223 -0.0002052 - 31 SYM.CRD. -0.3712651 0.0000780 + 31 SYM.CRD. -0.3712651 0.0000779 32 SYM.CRD. -0.5629703 -0.0000023 33 SYM.CRD. 0.4193465 -0.0000303 34 SYM.CRD. 0.0054310 -0.0000521 @@ -14784,7 +14785,7 @@ unset echo MAXIMUM GRADIENT = 0.0005540 RMS GRADIENT = 0.0001436 - NSERCH: 21 E= -648.1464807157 GRAD. MAX= 0.0005540 R.M.S.= 0.0001436 + NSERCH: 21 E= -648.1464807158 GRAD. MAX= 0.0005540 R.M.S.= 0.0001436 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000029171 @@ -14801,27 +14802,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0908755675 -0.1906245969 0.3298935517 - CARBON 6.0 0.8011326395 2.0731608097 -0.6570307640 - CARBON 6.0 2.8349351932 0.9426179707 0.0132771225 - CARBON 6.0 2.1869519844 2.0788714223 -0.4898557584 - CARBON 6.0 -3.6444047430 0.9470775809 -0.0924486598 - CARBON 6.0 0.6908755634 -0.2237415485 0.1601937950 - CARBON 6.0 0.0581036285 0.9360449747 -0.3315962644 - OXYGEN 8.0 0.6296264035 -2.4951056610 0.9493517765 - OXYGEN 8.0 -1.9253773088 1.1381304188 1.6377002201 - OXYGEN 8.0 -1.3251125003 -1.5589527916 0.2627097661 - CARBON 6.0 0.0341245453 -1.5048476210 0.4994096136 - CARBON 6.0 -2.2567640936 1.0354068807 0.4629552018 - OXYGEN 8.0 -1.3251918181 1.0066014689 -0.5919997045 - HYDROGEN 1.0 -1.6533548274 -2.4464187412 0.5260534610 - HYDROGEN 1.0 2.5672237606 -1.0855904104 0.7129099383 - HYDROGEN 1.0 0.2736783718 2.9384332074 -1.0407286208 - HYDROGEN 1.0 3.9102446243 0.9430846526 0.1543025888 - HYDROGEN 1.0 2.7567832010 2.9660054549 -0.7464760091 - HYDROGEN 1.0 -3.7475898196 0.0143391181 -0.6554464631 - HYDROGEN 1.0 -4.3683726593 0.9761022038 0.7222600063 - HYDROGEN 1.0 -3.8309359342 1.7742393456 -0.7851814902 + CARBON 6.0 2.0908755673 -0.1906245961 0.3298935517 + CARBON 6.0 0.8011326414 2.0731608106 -0.6570307663 + CARBON 6.0 2.8349351942 0.9426179700 0.0132771202 + CARBON 6.0 2.1869519863 2.0788714217 -0.4898557621 + CARBON 6.0 -3.6444047423 0.9470775827 -0.0924486602 + CARBON 6.0 0.6908755629 -0.2237415463 0.1601937959 + CARBON 6.0 0.0581036291 0.9360449768 -0.3315962649 + OXYGEN 8.0 0.6296263996 -2.4951056568 0.9493517836 + OXYGEN 8.0 -1.9253773078 1.1381304025 1.6377002213 + OXYGEN 8.0 -1.3251125013 -1.5589527885 0.2627097625 + CARBON 6.0 0.0341245433 -1.5048476175 0.4994096161 + CARBON 6.0 -2.2567640929 1.0354068757 0.4629552023 + OXYGEN 8.0 -1.3251918174 1.0066014732 -0.5919997044 + HYDROGEN 1.0 -1.6533548298 -2.4464187377 0.5260534578 + HYDROGEN 1.0 2.5672237587 -1.0855904100 0.7129099395 + HYDROGEN 1.0 0.2736783737 2.9384332081 -1.0407286238 + HYDROGEN 1.0 3.9102446253 0.9430846512 0.1543025859 + HYDROGEN 1.0 2.7567832040 2.9660054529 -0.7464760150 + HYDROGEN 1.0 -3.7475898205 0.0143391244 -0.6554464708 + HYDROGEN 1.0 -4.3683726588 0.9761022005 0.7222600059 + HYDROGEN 1.0 -3.8309359319 1.7742393531 -0.7851814843 -------------------- @@ -14860,7 +14861,7 @@ unset echo 27 BEND 2 4 3 2.0929053 119.9146417 28 BEND 2 7 6 2.1086053 120.8141816 29 BEND 2 4 18 2.0901881 119.7589545 - 30 BEND 3 1 6 2.1202073 121.4789312 + 30 BEND 3 1 6 2.1202073 121.4789311 31 BEND 3 1 15 2.1149180 121.1758776 32 BEND 3 4 18 2.1000822 120.3258471 33 BEND 4 3 17 2.0999129 120.3161438 @@ -14868,58 +14869,58 @@ unset echo 35 BEND 4 2 7 2.0984961 120.2349686 36 BEND 5 12 13 1.9114653 109.5188963 37 BEND 5 12 9 2.2286656 127.6931335 - 38 BEND 6 11 8 2.1672034 124.1716110 + 38 BEND 6 11 8 2.1672035 124.1716110 39 BEND 6 7 13 2.1486168 123.1066759 - 40 BEND 6 1 15 2.0480488 117.3445545 + 40 BEND 6 1 15 2.0480488 117.3445544 41 BEND 6 11 10 2.0172146 115.5778802 42 BEND 7 13 12 2.1084143 120.8032396 - 43 BEND 7 6 11 2.2059338 126.3906953 - 44 BEND 7 2 16 2.0642178 118.2709661 + 43 BEND 7 6 11 2.2059338 126.3906952 + 44 BEND 7 2 16 2.0642178 118.2709660 45 BEND 8 11 10 2.0986232 120.2422506 46 BEND 9 12 13 2.1429134 122.7798922 47 BEND 11 10 14 1.8948703 108.5680683 - 48 BEND 12 5 19 1.9055114 109.1777612 + 48 BEND 12 5 19 1.9055114 109.1777613 49 BEND 12 5 21 1.9262390 110.3653665 50 BEND 12 5 20 1.9141441 109.6723777 51 BEND 19 5 21 1.8779384 107.5979456 52 BEND 19 5 20 1.9225071 110.1515433 53 BEND 20 5 21 1.9172126 109.8481900 54 TORSION 1 6 7 13 3.0969955 177.4447706 - 55 TORSION 1 3 4 18 -3.1345507 -179.5965234 + 55 TORSION 1 3 4 18 -3.1345507 -179.5965233 56 TORSION 1 6 7 2 0.0155424 0.8905126 - 57 TORSION 1 3 4 2 0.0117906 0.6755532 - 58 TORSION 1 6 11 10 -3.0816282 -176.5642888 - 59 TORSION 1 6 11 8 0.0416972 2.3890746 + 57 TORSION 1 3 4 2 0.0117906 0.6755533 + 58 TORSION 1 6 11 10 -3.0816282 -176.5642885 + 59 TORSION 1 6 11 8 0.0416972 2.3890749 60 TORSION 2 7 6 11 -3.1037596 -177.8323280 61 TORSION 2 4 3 17 -3.1318202 -179.4400797 - 62 TORSION 2 7 13 12 -1.9496307 -111.7056114 + 62 TORSION 2 7 13 12 -1.9496307 -111.7056120 63 TORSION 3 1 6 7 -0.0099363 -0.5693092 64 TORSION 3 4 2 16 3.1379667 179.7922473 - 65 TORSION 3 4 2 7 -0.0062323 -0.3570862 - 66 TORSION 3 1 6 11 3.1117455 178.2898816 + 65 TORSION 3 4 2 7 -0.0062323 -0.3570863 + 66 TORSION 3 1 6 11 3.1117455 178.2898815 67 TORSION 4 2 7 13 -3.0932434 -177.2297890 68 TORSION 4 3 1 15 3.1328106 179.4968265 69 TORSION 4 2 7 6 -0.0076931 -0.4407817 70 TORSION 4 3 1 6 -0.0035801 -0.2051235 - 71 TORSION 5 12 13 7 -3.0255656 -173.3521391 - 72 TORSION 6 11 10 14 -3.1371483 -179.7453573 - 73 TORSION 6 7 13 12 1.2494228 71.5866517 + 71 TORSION 5 12 13 7 -3.0255656 -173.3521392 + 72 TORSION 6 11 10 14 -3.1371483 -179.7453574 + 73 TORSION 6 7 13 12 1.2494228 71.5866512 74 TORSION 6 7 2 16 3.1313761 179.4146361 75 TORSION 6 1 3 17 3.1400252 179.9101934 - 76 TORSION 7 6 11 10 0.0381074 2.1833940 - 77 TORSION 7 6 11 8 -3.1217525 -178.8632426 + 76 TORSION 7 6 11 10 0.0381074 2.1833943 + 77 TORSION 7 6 11 8 -3.1217525 -178.8632424 78 TORSION 7 2 4 18 3.1400819 179.9134379 79 TORSION 7 6 1 15 3.1366669 179.7177758 - 80 TORSION 7 13 12 9 0.1328068 7.6092692 + 80 TORSION 7 13 12 9 0.1328068 7.6092691 81 TORSION 8 11 10 14 0.0219388 1.2570000 - 82 TORSION 9 12 5 19 -2.1190262 -121.4112566 - 83 TORSION 9 12 5 21 2.1034491 120.5187550 - 84 TORSION 9 12 5 20 -0.0110710 -0.6343229 + 82 TORSION 9 12 5 19 -2.1190262 -121.4112565 + 83 TORSION 9 12 5 21 2.1034491 120.5187551 + 84 TORSION 9 12 5 20 -0.0110710 -0.6343228 85 TORSION 11 6 1 15 -0.0248366 -1.4230334 - 86 TORSION 11 6 7 13 -0.0223065 -1.2780701 - 87 TORSION 13 12 5 19 1.0403951 59.6102505 - 88 TORSION 13 12 5 21 -1.0203149 -58.4597379 - 89 TORSION 13 12 5 20 -3.1348350 -179.6128158 + 86 TORSION 11 6 7 13 -0.0223065 -1.2780700 + 87 TORSION 13 12 5 19 1.0403951 59.6102506 + 88 TORSION 13 12 5 21 -1.0203149 -58.4597378 + 89 TORSION 13 12 5 20 -3.1348350 -179.6128157 90 TORSION 13 7 2 16 0.0458259 2.6256288 91 TORSION 15 1 3 17 -0.0067694 -0.3878566 92 TORSION 16 2 4 18 0.0010956 0.0627715 @@ -14961,10 +14962,10 @@ unset echo 5 CARB 4.4976995 3.7102401 5.5858138 2.4464202 * 3.4329932 6 CARB 0.0000000 1.4097385 * 2.4053309 * 3.2988634 2.4202286 * 7 CARB 1.4097385 * 0.0000000 3.7067858 2.8023497 * 2.9140179 * - 8 OXYG 2.4053309 * 3.7067858 0.0000000 4.4946938 2.2735135 * - 9 OXYG 3.2988634 2.8023497 * 4.4946938 0.0000000 3.0862881 + 8 OXYG 2.4053309 * 3.7067858 0.0000000 4.4946937 2.2735135 * + 9 OXYG 3.2988634 2.8023497 * 4.4946937 0.0000000 3.0862881 10 OXYG 2.4202286 * 2.9140179 * 2.2735135 * 3.0862881 0.0000000 - 11 CARB 1.4790612 * 2.5785854 * 1.2400328 * 3.4814776 1.3807532 * + 11 CARB 1.4790612 * 2.5785854 * 1.2400328 * 3.4814775 1.3807532 * 12 CARB 3.2195805 2.4494484 * 4.5861041 1.2249062 * 2.7638334 * 13 OXYG 2.4787228 * 1.4093596 * 4.2963975 2.3128087 * 2.7041814 * 14 HYDR 3.2510865 3.8866070 2.3224029 * 3.7628111 0.9821857 * @@ -14986,7 +14987,7 @@ unset echo 6 CARB 1.4790612 * 3.2195805 2.4787228 * 3.2510865 2.1375128 * 7 CARB 2.5785854 * 2.4494484 * 1.4093596 * 3.8866070 3.3872831 8 OXYG 1.2400328 * 4.5861041 4.2963975 2.3224029 * 2.4076797 * - 9 OXYG 3.4814776 1.2249062 * 2.3128087 * 3.7628111 5.0974146 + 9 OXYG 3.4814775 1.2249062 * 2.3128087 * 3.7628111 5.0974146 10 OXYG 1.3807532 * 2.7638334 * 2.7041814 * 0.9821857 * 3.9467751 11 CARB 0.0000000 3.4208760 3.0571706 1.9325767 * 2.5764221 * 12 CARB 3.4208760 0.0000000 1.4076884 * 3.5342883 5.2756010 @@ -15051,11 +15052,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 3900.1 ( 65.0 MIN) - TOTAL WALL CLOCK TIME= 3900.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2898.7 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2901.0 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 3900.1 ( 65.0 MIN) - TOTAL WALL CLOCK TIME= 3900.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 2898.8 ( 48.3 MIN) + TOTAL WALL CLOCK TIME= 2901.0 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -15072,14 +15073,14 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1448161258 -648.1448161258 0.003415173 0.001180106 0.000000000 1.000000000 25779883 595476 - 2 1 0 -648.1448755415 -0.0000594157 0.002323150 0.000783645 0.000000000 1.000000000 23831055 728058 - 3 2 0 -648.1448679683 0.0000075732 0.001410934 0.001478469 0.000000000 1.000000000 22605759 765160 + 1 0 0 -648.1448161257 -648.1448161257 0.003415172 0.001180106 0.000000000 1.000000000 25779883 595476 + 2 1 0 -648.1448755415 -0.0000594158 0.002323150 0.000783645 0.000000000 1.000000000 23831055 728058 + 3 2 0 -648.1448679683 0.0000075732 0.001410934 0.001478470 0.000000000 1.000000000 22605759 765160 4 3 0 -648.1448803072 -0.0000123389 0.000333502 0.000148318 0.000000000 1.000000000 22042194 780729 5 4 0 -648.1448806024 -0.0000002952 0.000063438 0.000037859 0.000000000 1.000000000 20147339 829390 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 6 5 0 -648.1464494143 -0.0015688119 0.003906077 0.001201263 25779940 595469 + 6 5 0 -648.1464494143 -0.0015688119 0.003906078 0.001201263 25779940 595469 7 6 0 -648.1464799318 -0.0000305175 0.002000100 0.000714711 23785266 729802 8 7 0 -648.1464756709 0.0000042609 0.001143255 0.001192437 22434590 769865 9 8 0 -648.1464837268 -0.0000080559 0.000295628 0.000131187 21800433 787184 @@ -15091,25 +15092,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.4 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464839931 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3217054745 + DFT EXCHANGE + CORRELATION ENERGY = -69.3217054746 TOTAL ELECTRON NUMBER = 94.0001141378 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.99 TOTAL CPU TIME = 4042.1 ( 67.4 MIN) - TOTAL WALL CLOCK TIME= 4042.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.86 TOTAL CPU TIME = 2998.6 ( 50.0 MIN) + TOTAL WALL CLOCK TIME= 3000.9 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 4042.3 ( 67.4 MIN) - TOTAL WALL CLOCK TIME= 4042.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 2998.8 ( 50.0 MIN) + TOTAL WALL CLOCK TIME= 3001.1 SECONDS, CPU UTILIZATION IS 99.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 4076.1 ( 67.9 MIN) - TOTAL WALL CLOCK TIME= 4076.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.02 TOTAL CPU TIME = 3028.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3031.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 4079.4 ( 68.0 MIN) - TOTAL WALL CLOCK TIME= 4079.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 3031.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3034.1 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 22 ENERGY= -648.1464840 @@ -15228,27 +15229,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0909112649 -0.1904222663 0.3292523746 - CARBON 6.0 0.8017550327 2.0738861201 -0.6578790605 - CARBON 6.0 2.8353254316 0.9418092584 0.0107795975 - CARBON 6.0 2.1874876657 2.0786152713 -0.4921079138 - CARBON 6.0 -3.6444460001 0.9504976273 -0.0916101902 - CARBON 6.0 0.6906813979 -0.2228884036 0.1597282974 - CARBON 6.0 0.0583428373 0.9368882069 -0.3318082213 - OXYGEN 8.0 0.6270358159 -2.4906401359 0.9592816035 - OXYGEN 8.0 -1.9247324889 1.1290761721 1.6394039968 - OXYGEN 8.0 -1.3239905547 -1.5608898306 0.2533589138 - CARBON 6.0 0.0332572814 -1.5031014856 0.5012831672 - CARBON 6.0 -2.2565599383 1.0326343677 0.4642138251 - OXYGEN 8.0 -1.3252083202 1.0092799109 -0.5912834812 - HYDROGEN 1.0 -1.6530702491 -2.4471276749 0.5199032251 - HYDROGEN 1.0 2.5667699950 -1.0856327792 0.7122522551 - HYDROGEN 1.0 0.2738431752 2.9393678356 -1.0404542708 - HYDROGEN 1.0 3.9108906312 0.9423879093 0.1498432615 - HYDROGEN 1.0 2.7585602229 2.9648258231 -0.7491614889 - HYDROGEN 1.0 -3.7508658486 0.0202110772 -0.6581004551 - HYDROGEN 1.0 -4.3686735781 0.9796685471 0.7228228348 - HYDROGEN 1.0 -3.8274511809 1.7804882168 -0.7819307778 + CARBON 6.0 2.0909112649 -0.1904222656 0.3292523757 + CARBON 6.0 0.8017550325 2.0738861193 -0.6578790618 + CARBON 6.0 2.8353254314 0.9418092591 0.0107795984 + CARBON 6.0 2.1874876654 2.0786152711 -0.4921079145 + CARBON 6.0 -3.6444460003 0.9504976299 -0.0916101900 + CARBON 6.0 0.6906813978 -0.2228884036 0.1597282983 + CARBON 6.0 0.0583428369 0.9368882064 -0.3318082216 + OXYGEN 8.0 0.6270358166 -2.4906401364 0.9592816031 + OXYGEN 8.0 -1.9247324889 1.1290761715 1.6394039971 + OXYGEN 8.0 -1.3239905541 -1.5608898314 0.2533589132 + CARBON 6.0 0.0332572819 -1.5031014859 0.5012831670 + CARBON 6.0 -2.2565599384 1.0326343685 0.4642138253 + OXYGEN 8.0 -1.3252083203 1.0092799102 -0.5912834810 + HYDROGEN 1.0 -1.6530702477 -2.4471276767 0.5199032223 + HYDROGEN 1.0 2.5667699939 -1.0856327787 0.7122522575 + HYDROGEN 1.0 0.2738431745 2.9393678340 -1.0404542735 + HYDROGEN 1.0 3.9108906307 0.9423879103 0.1498432639 + HYDROGEN 1.0 2.7585602218 2.9648258231 -0.7491614908 + HYDROGEN 1.0 -3.7508658503 0.0202110800 -0.6581004548 + HYDROGEN 1.0 -4.3686735779 0.9796685495 0.7228228355 + HYDROGEN 1.0 -3.8274511813 1.7804882204 -0.7819307763 -------------------- @@ -15279,27 +15280,27 @@ unset echo 19 STRETCH 10 14 1.8561273 0.9822204 20 STRETCH 10 11 2.6095519 1.3809155 21 STRETCH 12 13 2.6604468 1.4078479 - 22 BEND 1 3 17 2.0961059 120.0980215 + 22 BEND 1 3 17 2.0961059 120.0980214 23 BEND 1 3 4 2.0881553 119.6424843 24 BEND 1 6 11 2.0189474 115.6771647 25 BEND 1 6 7 2.0580962 117.9202249 26 BEND 2 7 13 2.0236767 115.9481342 27 BEND 2 4 3 2.0929548 119.9174745 28 BEND 2 7 6 2.1087148 120.8204558 - 29 BEND 2 4 18 2.0911180 119.8122350 + 29 BEND 2 4 18 2.0911180 119.8122349 30 BEND 3 1 6 2.1200002 121.4670621 - 31 BEND 3 1 15 2.1152315 121.1938405 + 31 BEND 3 1 15 2.1152316 121.1938406 32 BEND 3 4 18 2.0991024 120.2697109 33 BEND 4 3 17 2.0989226 120.2594063 - 34 BEND 4 2 16 2.1211376 121.5322339 + 34 BEND 4 2 16 2.1211376 121.5322340 35 BEND 4 2 7 2.0983193 120.2248383 36 BEND 5 12 13 1.9113191 109.5105163 - 37 BEND 5 12 9 2.2288214 127.7020611 + 37 BEND 5 12 9 2.2288214 127.7020610 38 BEND 6 11 8 2.1673114 124.1777968 39 BEND 6 7 13 2.1493734 123.1500220 - 40 BEND 6 1 15 2.0479349 117.3380238 + 40 BEND 6 1 15 2.0479349 117.3380237 41 BEND 6 11 10 2.0170761 115.5699452 - 42 BEND 7 13 12 2.1085256 120.8096207 + 42 BEND 7 13 12 2.1085257 120.8096207 43 BEND 7 6 11 2.2059791 126.3932948 44 BEND 7 2 16 2.0637264 118.2428140 45 BEND 8 11 10 2.0985991 120.2408725 @@ -15308,18 +15309,18 @@ unset echo 48 BEND 12 5 19 1.9059584 109.2033714 49 BEND 12 5 21 1.9255683 110.3269355 50 BEND 12 5 20 1.9144826 109.6917709 - 51 BEND 19 5 21 1.8773317 107.5631815 - 52 BEND 19 5 20 1.9228521 110.1713084 + 51 BEND 19 5 21 1.8773317 107.5631816 + 52 BEND 19 5 20 1.9228521 110.1713083 53 BEND 20 5 21 1.9173452 109.8557882 - 54 TORSION 1 6 7 13 3.0979140 177.4973958 + 54 TORSION 1 6 7 13 3.0979140 177.4973959 55 TORSION 1 3 4 18 -3.1353701 -179.6434749 - 56 TORSION 1 6 7 2 0.0159264 0.9125150 - 57 TORSION 1 3 4 2 0.0110653 0.6339932 + 56 TORSION 1 6 7 2 0.0159264 0.9125151 + 57 TORSION 1 3 4 2 0.0110653 0.6339933 58 TORSION 1 6 11 10 -3.0717018 -175.9955484 - 59 TORSION 1 6 11 8 0.0484416 2.7755009 - 60 TORSION 2 7 6 11 -3.1053678 -177.9244678 + 59 TORSION 1 6 11 8 0.0484416 2.7755010 + 60 TORSION 2 7 6 11 -3.1053678 -177.9244676 61 TORSION 2 4 3 17 -3.1324086 -179.4737940 - 62 TORSION 2 7 13 12 -1.9549008 -112.0075657 + 62 TORSION 2 7 13 12 -1.9549008 -112.0075656 63 TORSION 3 1 6 7 -0.0115337 -0.6608324 64 TORSION 3 4 2 16 3.1370757 179.7411998 65 TORSION 3 4 2 7 -0.0066965 -0.3836787 @@ -15328,29 +15329,29 @@ unset echo 68 TORSION 4 3 1 15 3.1330398 179.5099601 69 TORSION 4 2 7 6 -0.0070631 -0.4046878 70 TORSION 4 3 1 6 -0.0017980 -0.1030204 - 71 TORSION 5 12 13 7 -3.0275312 -173.4647622 - 72 TORSION 6 11 10 14 -3.1365393 -179.7104657 + 71 TORSION 5 12 13 7 -3.0275312 -173.4647623 + 72 TORSION 6 11 10 14 -3.1365393 -179.7104658 73 TORSION 6 7 13 12 1.2436150 71.2538936 74 TORSION 6 7 2 16 3.1324207 179.4744885 - 75 TORSION 6 1 3 17 -3.1415125 -179.9954095 - 76 TORSION 7 6 11 10 0.0499899 2.8642131 - 77 TORSION 7 6 11 8 -3.1130519 -178.3647376 + 75 TORSION 6 1 3 17 -3.1415125 -179.9954096 + 76 TORSION 7 6 11 10 0.0499899 2.8642130 + 77 TORSION 7 6 11 8 -3.1130519 -178.3647377 78 TORSION 7 2 4 18 3.1397166 179.8925112 79 TORSION 7 6 1 15 3.1365636 179.7118562 - 80 TORSION 7 13 12 9 0.1329992 7.6202921 - 81 TORSION 8 11 10 14 0.0255933 1.4663879 - 82 TORSION 9 12 5 19 -2.1179512 -121.3496625 + 80 TORSION 7 13 12 9 0.1329992 7.6202919 + 81 TORSION 8 11 10 14 0.0255933 1.4663878 + 82 TORSION 9 12 5 19 -2.1179512 -121.3496624 83 TORSION 9 12 5 21 2.1053905 120.6299924 84 TORSION 9 12 5 20 -0.0090838 -0.5204637 - 85 TORSION 11 6 1 15 -0.0231587 -1.3268936 - 86 TORSION 11 6 7 13 -0.0233802 -1.3395870 + 85 TORSION 11 6 1 15 -0.0231587 -1.3268937 + 86 TORSION 11 6 7 13 -0.0233802 -1.3395868 87 TORSION 13 12 5 19 1.0437662 59.8033964 - 88 TORSION 13 12 5 21 -1.0160774 -58.2169487 - 89 TORSION 13 12 5 20 -3.1305518 -179.3674048 - 90 TORSION 13 7 2 16 0.0463224 2.6540755 + 88 TORSION 13 12 5 21 -1.0160774 -58.2169488 + 89 TORSION 13 12 5 20 -3.1305518 -179.3674049 + 90 TORSION 13 7 2 16 0.0463224 2.6540754 91 TORSION 15 1 3 17 -0.0066746 -0.3824290 92 TORSION 16 2 4 18 0.0003035 0.0173897 - 93 TORSION 17 3 4 18 0.0043413 0.2487378 + 93 TORSION 17 3 4 18 0.0043413 0.2487379 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ @@ -15444,8 +15445,8 @@ unset echo 13 OXYG 2.5463620 * 5.2887121 4.5305906 2.6204076 * 3.3151822 14 HYDR 5.9297592 6.5255974 7.0966365 3.4461862 4.3770550 15 HYDR 4.9527895 2.4971648 * 4.3103049 6.5584510 7.2364327 - 16 HYDR 0.0000000 4.3165786 2.5018630 * 4.9865773 5.3387760 - 17 HYDR 4.3165786 0.0000000 2.4952615 * 7.7592329 8.2994505 + 16 HYDR 0.0000000 4.3165787 2.5018630 * 4.9865773 5.3387760 + 17 HYDR 4.3165787 0.0000000 2.4952615 * 7.7592329 8.2994505 18 HYDR 2.5018630 * 2.4952615 * 0.0000000 7.1450455 7.5435435 19 HYDR 4.9865773 7.7592329 7.1450455 0.0000000 1.7914224 * 20 HYDR 5.3387760 8.2994505 7.5435435 1.7914224 * 0.0000000 @@ -15478,11 +15479,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 4079.4 ( 68.0 MIN) - TOTAL WALL CLOCK TIME= 4079.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3031.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3034.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4079.4 ( 68.0 MIN) - TOTAL WALL CLOCK TIME= 4079.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3031.8 ( 50.5 MIN) + TOTAL WALL CLOCK TIME= 3034.1 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- R-B3LYP SCF CALCULATION @@ -15499,16 +15500,16 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1447339933 -648.1447339933 0.004077003 0.001942518 0.000000000 1.000000000 25782206 595522 - 2 1 0 -648.1448729302 -0.0001389369 0.002609345 0.000778547 0.000000000 1.000000000 23931387 725213 - 3 2 0 -648.1448611125 0.0000118177 0.001651308 0.001743959 0.000000000 1.000000000 22748106 761019 + 1 0 0 -648.1447339935 -648.1447339935 0.004077001 0.001942517 0.000000000 1.000000000 25782205 595522 + 2 1 0 -648.1448729302 -0.0001389368 0.002609344 0.000778547 0.000000000 1.000000000 23931386 725213 + 3 2 0 -648.1448611125 0.0000118177 0.001651307 0.001743959 0.000000000 1.000000000 22748105 761019 4 3 0 -648.1448786619 -0.0000175494 0.000394556 0.000174339 0.000000000 1.000000000 22225732 775318 - 5 4 0 -648.1448789944 -0.0000003325 0.000089931 0.000051382 0.000000000 1.000000000 20330800 825111 + 5 4 0 -648.1448789943 -0.0000003325 0.000089931 0.000051382 0.000000000 1.000000000 20330800 825111 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 6 5 0 -648.1464553085 -0.0015763141 0.003979007 0.001207164 25782276 595523 - 7 6 0 -648.1464856776 -0.0000303691 0.002000848 0.000721087 23788078 729752 - 8 7 0 -648.1464814156 0.0000042620 0.001149830 0.001199540 22435216 769910 + 6 5 0 -648.1464553085 -0.0015763141 0.003979007 0.001207164 25782275 595523 + 7 6 0 -648.1464856776 -0.0000303691 0.002000848 0.000721087 23788077 729752 + 8 7 0 -648.1464814156 0.0000042620 0.001149830 0.001199540 22435215 769910 9 8 0 -648.1464895135 -0.0000080978 0.000295093 0.000132635 21806095 787109 10 9 0 -648.1464897624 -0.0000002489 0.000051929 0.000032304 20012557 832936 11 10 0 -648.1464897776 -0.0000000152 0.000031909 0.000024915 18724604 861978 @@ -15518,25 +15519,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464897816 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3214636093 TOTAL ELECTRON NUMBER = 94.0001259692 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.79 TOTAL CPU TIME = 4221.2 ( 70.4 MIN) - TOTAL WALL CLOCK TIME= 4221.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.77 TOTAL CPU TIME = 3131.6 ( 52.2 MIN) + TOTAL WALL CLOCK TIME= 3134.0 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 4221.4 ( 70.4 MIN) - TOTAL WALL CLOCK TIME= 4221.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 3131.8 ( 52.2 MIN) + TOTAL WALL CLOCK TIME= 3134.1 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 4255.2 ( 70.9 MIN) - TOTAL WALL CLOCK TIME= 4255.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.07 TOTAL CPU TIME = 3161.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3164.2 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 4258.5 ( 71.0 MIN) - TOTAL WALL CLOCK TIME= 4258.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 3164.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3167.2 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 23 ENERGY= -648.1464898 @@ -15656,27 +15657,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0904120785 -0.1900686509 0.3279646620 - CARBON 6.0 0.8030693357 2.0752594851 -0.6595089154 - CARBON 6.0 2.8360753862 0.9405358054 0.0064744423 - CARBON 6.0 2.1890661471 2.0780814594 -0.4960323703 - CARBON 6.0 -3.6441343230 0.9551555071 -0.0899448180 - CARBON 6.0 0.6901701433 -0.2212102033 0.1589585445 - CARBON 6.0 0.0588774091 0.9390864534 -0.3323964917 - OXYGEN 8.0 0.6215836000 -2.4824324051 0.9765389064 - OXYGEN 8.0 -1.9231189770 1.1115076986 1.6419089922 - OXYGEN 8.0 -1.3224293373 -1.5629100640 0.2382169778 - CARBON 6.0 0.0311893489 -1.4996926522 0.5042993013 - CARBON 6.0 -2.2556503121 1.0273119496 0.4659759033 - OXYGEN 8.0 -1.3250524048 1.0144241369 -0.5901359786 - HYDROGEN 1.0 -1.6536518593 -2.4466978382 0.5100086095 - HYDROGEN 1.0 2.5663461665 -1.0851517008 0.7111066657 - HYDROGEN 1.0 0.2757282382 2.9417642211 -1.0405005558 - HYDROGEN 1.0 3.9119633100 0.9397257722 0.1429768835 - HYDROGEN 1.0 2.7615528057 2.9630509276 -0.7541958565 - HYDROGEN 1.0 -3.7552460927 0.0294021596 -0.6630102957 - HYDROGEN 1.0 -4.3681394587 0.9828950799 0.7246705331 - HYDROGEN 1.0 -3.8225057812 1.7903059536 -0.7752469286 + CARBON 6.0 2.0904120784 -0.1900686505 0.3279646618 + CARBON 6.0 0.8030693368 2.0752594857 -0.6595089166 + CARBON 6.0 2.8360753868 0.9405358049 0.0064744406 + CARBON 6.0 2.1890661482 2.0780814590 -0.4960323724 + CARBON 6.0 -3.6441343225 0.9551555082 -0.0899448179 + CARBON 6.0 0.6901701430 -0.2212102020 0.1589585447 + CARBON 6.0 0.0588774093 0.9390864547 -0.3323964920 + OXYGEN 8.0 0.6215835972 -2.4824324020 0.9765389120 + OXYGEN 8.0 -1.9231189763 1.1115076888 1.6419089930 + OXYGEN 8.0 -1.3224293375 -1.5629100626 0.2382169741 + CARBON 6.0 0.0311893477 -1.4996926500 0.5042993028 + CARBON 6.0 -2.2556503116 1.0273119467 0.4659759037 + OXYGEN 8.0 -1.3250524044 1.0144241395 -0.5901359783 + HYDROGEN 1.0 -1.6536518606 -2.4466978362 0.5100086069 + HYDROGEN 1.0 2.5663461649 -1.0851517009 0.7111066660 + HYDROGEN 1.0 0.2757282393 2.9417642217 -1.0405005570 + HYDROGEN 1.0 3.9119633107 0.9397257708 0.1429768814 + HYDROGEN 1.0 2.7615528070 2.9630509267 -0.7541958599 + HYDROGEN 1.0 -3.7552460936 0.0294021632 -0.6630102994 + HYDROGEN 1.0 -4.3681394583 0.9828950783 0.7246705334 + HYDROGEN 1.0 -3.8225057800 1.7903059579 -0.7752469247 -------------------- @@ -15716,12 +15717,12 @@ unset echo 28 BEND 2 7 6 2.1089842 120.8358931 29 BEND 2 4 18 2.0917541 119.8486836 30 BEND 3 1 6 2.1199354 121.4633529 - 31 BEND 3 1 15 2.1144131 121.1469487 - 32 BEND 3 4 18 2.0985093 120.2357253 + 31 BEND 3 1 15 2.1144131 121.1469488 + 32 BEND 3 4 18 2.0985093 120.2357254 33 BEND 4 3 17 2.0985544 120.2383088 34 BEND 4 2 16 2.1210448 121.5269167 35 BEND 4 2 7 2.0981427 120.2147203 - 36 BEND 5 12 13 1.9113721 109.5135546 + 36 BEND 5 12 13 1.9113721 109.5135547 37 BEND 5 12 9 2.2286826 127.6941040 38 BEND 6 11 8 2.1673993 124.1828329 39 BEND 6 7 13 2.1501359 123.1937144 @@ -15743,11 +15744,11 @@ unset echo 55 TORSION 1 3 4 18 -3.1365370 -179.7103317 56 TORSION 1 6 7 2 0.0164787 0.9441597 57 TORSION 1 3 4 2 0.0100750 0.5772535 - 58 TORSION 1 6 11 10 -3.0555171 -175.0682361 - 59 TORSION 1 6 11 8 0.0607531 3.4808972 + 58 TORSION 1 6 11 10 -3.0555171 -175.0682358 + 59 TORSION 1 6 11 8 0.0607531 3.4808974 60 TORSION 2 7 6 11 -3.1078826 -178.0685556 61 TORSION 2 4 3 17 -3.1331680 -179.5173037 - 62 TORSION 2 7 13 12 -1.9649130 -112.5812229 + 62 TORSION 2 7 13 12 -1.9649130 -112.5812232 63 TORSION 3 1 6 7 -0.0139170 -0.7973859 64 TORSION 3 4 2 16 3.1356681 179.6605482 65 TORSION 3 4 2 7 -0.0075025 -0.4298622 @@ -15758,23 +15759,23 @@ unset echo 70 TORSION 4 3 1 6 0.0008259 0.0473216 71 TORSION 5 12 13 7 -3.0303955 -173.6288701 72 TORSION 6 11 10 14 -3.1352756 -179.6380586 - 73 TORSION 6 7 13 12 1.2326926 70.6280820 - 74 TORSION 6 7 2 16 3.1340192 179.5660722 - 75 TORSION 6 1 3 17 -3.1391185 -179.8582390 - 76 TORSION 7 6 11 10 0.0691812 3.9637908 - 77 TORSION 7 6 11 8 -3.0977339 -177.4870759 + 73 TORSION 6 7 13 12 1.2326926 70.6280816 + 74 TORSION 6 7 2 16 3.1340192 179.5660723 + 75 TORSION 6 1 3 17 -3.1391185 -179.8582389 + 76 TORSION 7 6 11 10 0.0691812 3.9637911 + 77 TORSION 7 6 11 8 -3.0977339 -177.4870757 78 TORSION 7 2 4 18 3.1390899 179.8566017 79 TORSION 7 6 1 15 3.1362235 179.6923683 - 80 TORSION 7 13 12 9 0.1327315 7.6049526 + 80 TORSION 7 13 12 9 0.1327315 7.6049525 81 TORSION 8 11 10 14 0.0305677 1.7514023 - 82 TORSION 9 12 5 19 -2.1153031 -121.1979392 - 83 TORSION 9 12 5 21 2.1093206 120.8551682 - 84 TORSION 9 12 5 20 -0.0053550 -0.3068195 + 82 TORSION 9 12 5 19 -2.1153031 -121.1979391 + 83 TORSION 9 12 5 21 2.1093206 120.8551683 + 84 TORSION 9 12 5 20 -0.0053550 -0.3068194 85 TORSION 11 6 1 15 -0.0207581 -1.1893516 86 TORSION 11 6 7 13 -0.0249794 -1.4312134 - 87 TORSION 13 12 5 19 1.0491706 60.1130461 - 88 TORSION 13 12 5 21 -1.0093910 -57.8338465 - 89 TORSION 13 12 5 20 -3.1240667 -178.9958342 + 87 TORSION 13 12 5 19 1.0491706 60.1130462 + 88 TORSION 13 12 5 21 -1.0093910 -57.8338464 + 89 TORSION 13 12 5 20 -3.1240667 -178.9958341 90 TORSION 13 7 2 16 0.0470150 2.6937594 91 TORSION 15 1 3 17 -0.0063939 -0.3663452 92 TORSION 16 2 4 18 -0.0009248 -0.0529879 @@ -15803,7 +15804,7 @@ unset echo 16 HYDR 3.8696449 1.0835468 * 3.4141543 2.1686990 * 4.4961642 17 HYDR 2.1514425 * 3.4056779 1.0845130 * 2.1616108 * 7.5597025 18 HYDR 3.4005388 2.1523933 * 2.1621148 * 1.0851545 * 6.7457914 - 19 HYDR 5.9331204 4.9963771 6.6875925 6.2896595 1.0944264 * + 19 HYDR 5.9331205 4.9963771 6.6875925 6.2896595 1.0944264 * 20 HYDR 6.5761773 5.4635715 7.2400491 6.7591785 1.0902069 * 21 HYDR 6.3325790 4.6357889 6.7579509 6.0249293 1.0949574 * @@ -15819,7 +15820,7 @@ unset echo 8 OXYG 2.4054662 * 3.7063110 0.0000000 4.4536091 2.2737253 * 9 OXYG 3.2870289 2.8028416 * 4.4536091 0.0000000 3.0795600 10 OXYG 2.4201234 * 2.9143772 * 2.2737253 * 3.0795600 0.0000000 - 11 CARB 1.4792002 * 2.5784627 * 1.2399004 * 3.4542502 1.3809706 * + 11 CARB 1.4792002 * 2.5784627 * 1.2399004 * 3.4542501 1.3809706 * 12 CARB 3.2141757 2.4499430 * 4.5669963 1.2249427 * 2.7626121 * 13 OXYG 2.4797292 * 1.4097401 * 4.2978911 2.3128194 * 2.7071807 * 14 HYDR 3.2510818 3.8866358 2.3228482 * 3.7436129 0.9821710 * @@ -15841,7 +15842,7 @@ unset echo 6 CARB 1.4792002 * 3.2141757 2.4797292 * 3.2510818 2.1380596 * 7 CARB 2.5784627 * 2.4499430 * 1.4097401 * 3.8866358 3.3873055 8 OXYG 1.2399004 * 4.5669963 4.2978911 2.3228482 * 2.4093462 * - 9 OXYG 3.4542502 1.2249427 * 2.3128194 * 3.7436129 5.0839948 + 9 OXYG 3.4542501 1.2249427 * 2.3128194 * 3.7436129 5.0839948 10 OXYG 1.3809706 * 2.7626121 * 2.7071807 * 0.9821710 * 3.9464481 11 CARB 0.0000000 3.4083510 3.0590789 1.9327549 * 2.5771367 * 12 CARB 3.4083510 0.0000000 1.4076757 * 3.5260580 5.2701273 @@ -15852,12 +15853,12 @@ unset echo 17 HYDR 4.5980129 6.1766866 5.2886074 6.5252317 2.4967150 * 18 HYDR 5.3809641 5.5143659 4.5303868 7.0963108 4.3096591 19 HYDR 4.2470974 2.1258460 * 2.6232461 * 3.4530773 6.5645226 - 20 HYDR 5.0562733 2.1287335 * 3.3151303 4.3791130 7.2363038 + 20 HYDR 5.0562733 2.1287335 * 3.3151303 4.3791129 7.2363038 21 HYDR 5.2261167 2.1395864 * 2.6217422 * 4.9303154 7.1620481 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR - 1 CARB 3.8696449 2.1514425 * 3.4005388 5.9331204 6.5761773 + 1 CARB 3.8696449 2.1514425 * 3.4005388 5.9331205 6.5761773 2 CARB 1.0835468 * 3.4056779 2.1523933 * 4.9963771 5.4635715 3 CARB 3.4141543 1.0845130 * 2.1621148 * 6.6875925 7.2400491 4 CARB 2.1686990 * 2.1616108 * 1.0851545 * 6.2896595 6.7591785 @@ -15870,7 +15871,7 @@ unset echo 11 CARB 4.7087944 4.5980129 5.3809641 4.2470974 5.0562733 12 CARB 3.5131860 6.1766866 5.5143659 2.1258460 * 2.1287335 * 13 OXYG 2.5455779 * 5.2886074 4.5303868 2.6232461 * 3.3151303 - 14 HYDR 5.9297647 6.5252317 7.0963108 3.4530773 4.3791130 + 14 HYDR 5.9297647 6.5252317 7.0963108 3.4530773 4.3791129 15 HYDR 4.9528891 2.4967150 * 4.3096591 6.5645226 7.2363038 16 HYDR 0.0000000 4.3163622 2.5023484 * 4.9872944 5.3402719 17 HYDR 4.3163622 0.0000000 2.4944354 * 7.7630152 8.3006224 @@ -15906,11 +15907,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4258.5 ( 71.0 MIN) - TOTAL WALL CLOCK TIME= 4258.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 3164.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3167.2 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4258.5 ( 71.0 MIN) - TOTAL WALL CLOCK TIME= 4258.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3164.9 ( 52.7 MIN) + TOTAL WALL CLOCK TIME= 3167.2 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -15927,15 +15928,15 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1445022161 -648.1445022161 0.006987050 0.003336352 0.000000000 1.000000000 25788895 595481 - 2 1 0 -648.1448677584 -0.0003655423 0.002712799 0.000724097 0.000000000 1.000000000 24103833 720045 + 1 0 0 -648.1445022159 -648.1445022159 0.006987053 0.003336353 0.000000000 1.000000000 25788895 595481 + 2 1 0 -648.1448677584 -0.0003655425 0.002712800 0.000724097 0.000000000 1.000000000 24103833 720045 3 2 0 -648.1448552732 0.0000124852 0.001756769 0.001850362 0.000000000 1.000000000 22879692 757321 4 3 0 -648.1448757479 -0.0000204748 0.000515664 0.000233896 0.000000000 1.000000000 22378007 771563 5 4 0 -648.1448760919 -0.0000003440 0.000165675 0.000090470 0.000000000 1.000000000 20557821 819628 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -648.1464634398 -0.0015873479 0.004105459 0.001216099 25788847 595513 - 7 6 0 -648.1464934069 -0.0000299670 0.002007251 0.000736334 23795755 729646 + 7 6 0 -648.1464934068 -0.0000299670 0.002007251 0.000736334 23795755 729646 8 7 0 -648.1464891665 0.0000042404 0.001166701 0.001210705 22437473 769857 9 8 0 -648.1464973674 -0.0000082009 0.000293918 0.000134908 21817187 786943 10 9 0 -648.1464976209 -0.0000002535 0.000051794 0.000031690 20017260 832893 @@ -15946,25 +15947,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1464976392 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3215113758 + DFT EXCHANGE + CORRELATION ENERGY = -69.3215113759 TOTAL ELECTRON NUMBER = 94.0001470542 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.85 TOTAL CPU TIME = 4400.4 ( 73.3 MIN) - TOTAL WALL CLOCK TIME= 4400.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.90 TOTAL CPU TIME = 3264.8 ( 54.4 MIN) + TOTAL WALL CLOCK TIME= 3267.2 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 4400.5 ( 73.3 MIN) - TOTAL WALL CLOCK TIME= 4400.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3265.0 ( 54.4 MIN) + TOTAL WALL CLOCK TIME= 3267.4 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 4434.3 ( 73.9 MIN) - TOTAL WALL CLOCK TIME= 4434.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.12 TOTAL CPU TIME = 3295.1 ( 54.9 MIN) + TOTAL WALL CLOCK TIME= 3297.5 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 4437.6 ( 74.0 MIN) - TOTAL WALL CLOCK TIME= 4437.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.99 TOTAL CPU TIME = 3298.1 ( 55.0 MIN) + TOTAL WALL CLOCK TIME= 3300.5 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 24 ENERGY= -648.1464976 @@ -16008,7 +16009,7 @@ unset echo 3 SYM.CRD. 0.1354323 -0.0000758 4 SYM.CRD. -0.8689393 -0.0000260 5 SYM.CRD. 1.4574704 0.0001732 - 6 SYM.CRD. -2.9271385 0.0000893 + 6 SYM.CRD. -2.9271384 0.0000893 7 SYM.CRD. 0.8372492 0.0001821 8 SYM.CRD. 0.2421732 0.0002072 9 SYM.CRD. 1.5166648 0.0000459 @@ -16084,27 +16085,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0896115632 -0.1896682991 0.3266323565 - CARBON 6.0 0.8042772141 2.0763691402 -0.6613251044 - CARBON 6.0 2.8367688347 0.9396214709 0.0025417523 - CARBON 6.0 2.1908149875 2.0775138380 -0.4997398361 - CARBON 6.0 -3.6436769556 0.9593130880 -0.0877122723 - CARBON 6.0 0.6896520518 -0.2197404842 0.1580621576 - CARBON 6.0 0.0593339022 0.9413881450 -0.3332341174 - OXYGEN 8.0 0.6155306740 -2.4739647561 0.9942130653 - OXYGEN 8.0 -1.9212729901 1.0945336761 1.6444011727 - OXYGEN 8.0 -1.3204716893 -1.5651908885 0.2224724200 - CARBON 6.0 0.0290793391 -1.4965634336 0.5066106980 - CARBON 6.0 -2.2544593751 1.0225576587 0.4676832991 - OXYGEN 8.0 -1.3249318055 1.0193027673 -0.5888315345 - HYDROGEN 1.0 -1.6542531185 -2.4464516170 0.4992481058 - HYDROGEN 1.0 2.5661477984 -1.0842404681 0.7101867179 - HYDROGEN 1.0 0.2783274279 2.9442443657 -1.0410717322 - HYDROGEN 1.0 3.9128501431 0.9363781362 0.1374205240 - HYDROGEN 1.0 2.7637106541 2.9618328231 -0.7591979500 - HYDROGEN 1.0 -3.7590733990 0.0375554859 -0.6664329754 - HYDROGEN 1.0 -4.3668618240 0.9852948629 0.7276486871 - HYDROGEN 1.0 -3.8187159094 1.7990605266 -0.7682000661 + CARBON 6.0 2.0896115632 -0.1896682990 0.3266323568 + CARBON 6.0 0.8042772136 2.0763691398 -0.6613251044 + CARBON 6.0 2.8367688344 0.9396214714 0.0025417530 + CARBON 6.0 2.1908149869 2.0775138381 -0.4997398356 + CARBON 6.0 -3.6436769557 0.9593130887 -0.0877122719 + CARBON 6.0 0.6896520519 -0.2197404848 0.1580621575 + CARBON 6.0 0.0593339019 0.9413881444 -0.3332341175 + OXYGEN 8.0 0.6155306745 -2.4739647567 0.9942130650 + OXYGEN 8.0 -1.9212729900 1.0945336791 1.6444011729 + OXYGEN 8.0 -1.3204716887 -1.5651908899 0.2224724190 + CARBON 6.0 0.0290793396 -1.4965634344 0.5066106974 + CARBON 6.0 -2.2544593751 1.0225576599 0.4676832992 + OXYGEN 8.0 -1.3249318058 1.0193027661 -0.5888315345 + HYDROGEN 1.0 -1.6542531177 -2.4464516187 0.4992481046 + HYDROGEN 1.0 2.5661477984 -1.0842404679 0.7101867184 + HYDROGEN 1.0 0.2783274271 2.9442443651 -1.0410717323 + HYDROGEN 1.0 3.9128501428 0.9363781368 0.1374205251 + HYDROGEN 1.0 2.7637106529 2.9618328238 -0.7591979494 + HYDROGEN 1.0 -3.7590733995 0.0375554856 -0.6664329733 + HYDROGEN 1.0 -4.3668618239 0.9852948649 0.7276486877 + HYDROGEN 1.0 -3.8187159097 1.7990605263 -0.7682000668 -------------------- @@ -16142,7 +16143,7 @@ unset echo 26 BEND 2 7 13 2.0221622 115.8613610 27 BEND 2 4 3 2.0927852 119.9077594 28 BEND 2 7 6 2.1091946 120.8479507 - 29 BEND 2 4 18 2.0913772 119.8270891 + 29 BEND 2 4 18 2.0913772 119.8270890 30 BEND 3 1 6 2.1201412 121.4751401 31 BEND 3 1 15 2.1128920 121.0597927 32 BEND 3 4 18 2.0990110 120.2644687 @@ -16153,7 +16154,7 @@ unset echo 37 BEND 5 12 9 2.2281642 127.6644072 38 BEND 6 11 8 2.1675226 124.1898976 39 BEND 6 7 13 2.1505042 123.2148131 - 40 BEND 6 1 15 2.0501078 117.4625242 + 40 BEND 6 1 15 2.0501078 117.4625241 41 BEND 6 11 10 2.0162403 115.5220604 42 BEND 7 13 12 2.1089869 120.8360462 43 BEND 7 6 11 2.2061555 126.4033979 @@ -16163,30 +16164,30 @@ unset echo 47 BEND 11 10 14 1.8952065 108.5873361 48 BEND 12 5 19 1.9065691 109.2383638 49 BEND 12 5 21 1.9245489 110.2685279 - 50 BEND 12 5 20 1.9145371 109.6948963 + 50 BEND 12 5 20 1.9145371 109.6948962 51 BEND 19 5 21 1.8759439 107.4836675 - 52 BEND 19 5 20 1.9236772 110.2185841 + 52 BEND 19 5 20 1.9236772 110.2185840 53 BEND 20 5 21 1.9182404 109.9070763 54 TORSION 1 6 7 13 3.1012302 177.6874028 55 TORSION 1 3 4 18 -3.1374785 -179.7642752 56 TORSION 1 6 7 2 0.0172394 0.9877468 57 TORSION 1 3 4 2 0.0093696 0.5368394 58 TORSION 1 6 11 10 -3.0394983 -174.1504232 - 59 TORSION 1 6 11 8 0.0746377 4.2764261 + 59 TORSION 1 6 11 8 0.0746377 4.2764262 60 TORSION 2 7 6 11 -3.1098732 -178.1826083 61 TORSION 2 4 3 17 -3.1337173 -179.5487737 - 62 TORSION 2 7 13 12 -1.9740611 -113.1053702 + 62 TORSION 2 7 13 12 -1.9740611 -113.1053701 63 TORSION 3 1 6 7 -0.0160648 -0.9204453 64 TORSION 3 4 2 16 3.1343069 179.5825553 65 TORSION 3 4 2 7 -0.0081548 -0.4672365 66 TORSION 3 1 6 11 3.1125952 178.3385672 - 67 TORSION 4 2 7 13 -3.0934769 -177.2431710 + 67 TORSION 4 2 7 13 -3.0934769 -177.2431711 68 TORSION 4 3 1 15 3.1341769 179.5751105 69 TORSION 4 2 7 6 -0.0054346 -0.3113812 70 TORSION 4 3 1 6 0.0029675 0.1700244 71 TORSION 5 12 13 7 -3.0329192 -173.7734712 72 TORSION 6 11 10 14 -3.1337164 -179.5487231 - 73 TORSION 6 7 13 12 1.2224856 70.0432660 + 73 TORSION 6 7 13 12 1.2224856 70.0432662 74 TORSION 6 7 2 16 3.1353161 179.6403792 75 TORSION 6 1 3 17 -3.1371342 -179.7445479 76 TORSION 7 6 11 10 0.0878939 5.0359522 @@ -16198,10 +16199,10 @@ unset echo 82 TORSION 9 12 5 19 -2.1114862 -120.9792464 83 TORSION 9 12 5 21 2.1137812 121.1107387 84 TORSION 9 12 5 20 -0.0011882 -0.0680798 - 85 TORSION 11 6 1 15 -0.0189733 -1.0870917 + 85 TORSION 11 6 1 15 -0.0189733 -1.0870918 86 TORSION 11 6 7 13 -0.0258824 -1.4829523 87 TORSION 13 12 5 19 1.0543248 60.4083591 - 88 TORSION 13 12 5 21 -1.0035932 -57.5016557 + 88 TORSION 13 12 5 21 -1.0035932 -57.5016558 89 TORSION 13 12 5 20 -3.1185626 -178.6804743 90 TORSION 13 7 2 16 0.0472738 2.7085893 91 TORSION 15 1 3 17 -0.0059247 -0.3394618 @@ -16245,8 +16246,8 @@ unset echo 6 CARB 0.0000000 1.4095718 * 2.4054458 * 3.2792453 2.4197072 * 7 CARB 1.4095718 * 0.0000000 3.7062253 2.8030873 * 2.9147233 * 8 OXYG 2.4054458 * 3.7062253 0.0000000 4.4263188 2.2736664 * - 9 OXYG 3.2792453 2.8030873 * 4.4263188 0.0000000 3.0752200 - 10 OXYG 2.4197072 * 2.9147233 * 2.2736664 * 3.0752200 0.0000000 + 9 OXYG 3.2792453 2.8030873 * 4.4263188 0.0000000 3.0752201 + 10 OXYG 2.4197072 * 2.9147233 * 2.2736664 * 3.0752201 0.0000000 11 CARB 1.4792293 * 2.5787327 * 1.2397559 * 3.4368919 1.3808448 * 12 CARB 3.2104458 2.4498360 * 4.5540911 1.2250954 * 2.7620471 * 13 OXYG 2.4802473 * 1.4098199 * 4.2981790 2.3127064 * 2.7088450 * @@ -16281,7 +16282,7 @@ unset echo 18 HYDR 5.3812431 5.5179757 4.5298394 7.0958883 4.3091567 19 HYDR 4.2520176 2.1261026 * 2.6258132 * 3.4582325 6.5697741 20 HYDR 5.0529968 2.1286650 * 3.3147571 4.3803307 7.2353233 - 21 HYDR 5.2241562 2.1394539 * 2.6189987 * 4.9310949 7.1599956 + 21 HYDR 5.2241562 2.1394539 * 2.6189987 * 4.9310950 7.1599956 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR @@ -16322,7 +16323,7 @@ unset echo 11 CARB 5.2241562 12 CARB 2.1394539 * 13 OXYG 2.6189987 * - 14 HYDR 4.9310949 + 14 HYDR 4.9310950 15 HYDR 7.1599956 16 HYDR 4.2628241 17 HYDR 7.8320804 @@ -16334,11 +16335,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4437.6 ( 74.0 MIN) - TOTAL WALL CLOCK TIME= 4437.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3298.1 ( 55.0 MIN) + TOTAL WALL CLOCK TIME= 3300.5 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 4437.7 ( 74.0 MIN) - TOTAL WALL CLOCK TIME= 4437.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3298.1 ( 55.0 MIN) + TOTAL WALL CLOCK TIME= 3300.5 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -16355,11 +16356,11 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1444834155 -648.1444834155 0.006933665 0.003582106 0.000000000 1.000000000 25795862 595391 - 2 1 0 -648.1448589815 -0.0003755660 0.002478350 0.000646826 0.000000000 1.000000000 24120001 719857 - 3 2 0 -648.1448491615 0.0000098201 0.001627862 0.001661409 0.000000000 1.000000000 22832092 758931 + 1 0 0 -648.1444834158 -648.1444834158 0.006933660 0.003582105 0.000000000 1.000000000 25795862 595391 + 2 1 0 -648.1448589815 -0.0003755657 0.002478350 0.000646826 0.000000000 1.000000000 24120001 719857 + 3 2 0 -648.1448491614 0.0000098201 0.001627862 0.001661409 0.000000000 1.000000000 22832092 758931 4 3 0 -648.1448665294 -0.0000173680 0.000512347 0.000241917 0.000000000 1.000000000 22335900 773007 - 5 4 0 -648.1448668455 -0.0000003160 0.000176484 0.000097050 0.000000000 1.000000000 20494189 821419 + 5 4 0 -648.1448668454 -0.0000003160 0.000176484 0.000097050 0.000000000 1.000000000 20494189 821419 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -648.1464702828 -0.0016034373 0.004200217 0.001224620 25795759 595426 @@ -16374,25 +16375,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465042572 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3217113774 + DFT EXCHANGE + CORRELATION ENERGY = -69.3217113773 TOTAL ELECTRON NUMBER = 94.0001672739 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.84 TOTAL CPU TIME = 4579.5 ( 76.3 MIN) - TOTAL WALL CLOCK TIME= 4579.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.75 TOTAL CPU TIME = 3397.9 ( 56.6 MIN) + TOTAL WALL CLOCK TIME= 3400.4 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 4579.7 ( 76.3 MIN) - TOTAL WALL CLOCK TIME= 4580.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3398.1 ( 56.6 MIN) + TOTAL WALL CLOCK TIME= 3400.6 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 4613.5 ( 76.9 MIN) - TOTAL WALL CLOCK TIME= 4613.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.20 TOTAL CPU TIME = 3428.3 ( 57.1 MIN) + TOTAL WALL CLOCK TIME= 3430.8 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 4616.8 ( 76.9 MIN) - TOTAL WALL CLOCK TIME= 4617.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 3431.3 ( 57.2 MIN) + TOTAL WALL CLOCK TIME= 3433.8 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 25 ENERGY= -648.1465043 @@ -16438,7 +16439,7 @@ unset echo 5 SYM.CRD. 1.4583731 0.0001123 6 SYM.CRD. -2.9236026 0.0000727 7 SYM.CRD. 0.8427172 0.0001824 - 8 SYM.CRD. 0.2422890 0.0002329 + 8 SYM.CRD. 0.2422891 0.0002329 9 SYM.CRD. 1.5166561 0.0000264 10 SYM.CRD. 0.8205209 0.0000838 11 SYM.CRD. 0.2650479 0.0000244 @@ -16455,7 +16456,7 @@ unset echo 22 SYM.CRD. -1.3209923 -0.0000557 23 SYM.CRD. -1.3482051 -0.0000016 24 SYM.CRD. 0.9456809 -0.0000136 - 25 SYM.CRD. -0.0852936 -0.0000450 + 25 SYM.CRD. -0.0852935 -0.0000450 26 SYM.CRD. -0.3133708 0.0000567 27 SYM.CRD. 2.6179730 0.0001110 28 SYM.CRD. 0.2347402 -0.0000042 @@ -16511,27 +16512,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890048904 -0.1896071259 0.3253772805 - CARBON 6.0 0.8052024221 2.0770294895 -0.6622919899 - CARBON 6.0 2.8373297045 0.9390721384 0.0002724116 - CARBON 6.0 2.1922406655 2.0770983938 -0.5016574284 - CARBON 6.0 -3.6432000298 0.9602452691 -0.0862128496 - CARBON 6.0 0.6893506603 -0.2189227133 0.1572441066 - CARBON 6.0 0.0596106851 0.9430574424 -0.3338223106 - OXYGEN 8.0 0.6113258499 -2.4686395353 1.0049292728 - OXYGEN 8.0 -1.9201398492 1.0845600460 1.6457773898 - OXYGEN 8.0 -1.3194779850 -1.5658684146 0.2133694246 - CARBON 6.0 0.0276662636 -1.4946672244 0.5073924121 - CARBON 6.0 -2.2535879946 1.0199996505 0.4686200173 - OXYGEN 8.0 -1.3247526379 1.0224390586 -0.5879164109 - HYDROGEN 1.0 -1.6551543386 -2.4453311167 0.4933016260 - HYDROGEN 1.0 2.5658355222 -1.0838974131 0.7092596852 - HYDROGEN 1.0 0.2806247870 2.9460488612 -1.0413117055 - HYDROGEN 1.0 3.9134520796 0.9334380160 0.1347058580 - HYDROGEN 1.0 2.7646449429 2.9615215408 -0.7618312930 - HYDROGEN 1.0 -3.7599759661 0.0402880485 -0.6675758031 - HYDROGEN 1.0 -4.3656503855 0.9842565547 0.7298604873 - HYDROGEN 1.0 -3.8178913910 1.8021647505 -0.7640365431 + CARBON 6.0 2.0890048902 -0.1896071260 0.3253772802 + CARBON 6.0 0.8052024224 2.0770294896 -0.6622919898 + CARBON 6.0 2.8373297047 0.9390721383 0.0002724114 + CARBON 6.0 2.1922406659 2.0770983937 -0.5016574284 + CARBON 6.0 -3.6432000297 0.9602452684 -0.0862128498 + CARBON 6.0 0.6893506603 -0.2189227132 0.1572441065 + CARBON 6.0 0.0596106852 0.9430574427 -0.3338223106 + OXYGEN 8.0 0.6113258498 -2.4686395350 1.0049292729 + OXYGEN 8.0 -1.9201398494 1.0845600453 1.6457773898 + OXYGEN 8.0 -1.3194779853 -1.5658684142 0.2133694251 + CARBON 6.0 0.0276662635 -1.4946672243 0.5073924120 + CARBON 6.0 -2.2535879946 1.0199996504 0.4686200172 + OXYGEN 8.0 -1.3247526378 1.0224390591 -0.5879164108 + HYDROGEN 1.0 -1.6551543390 -2.4453311161 0.4933016270 + HYDROGEN 1.0 2.5658355223 -1.0838974131 0.7092596849 + HYDROGEN 1.0 0.2806247877 2.9460488616 -1.0413117054 + HYDROGEN 1.0 3.9134520797 0.9334380152 0.1347058578 + HYDROGEN 1.0 2.7646449431 2.9615215408 -0.7618312931 + HYDROGEN 1.0 -3.7599759653 0.0402880479 -0.6675758037 + HYDROGEN 1.0 -4.3656503855 0.9842565533 0.7298604870 + HYDROGEN 1.0 -3.8178913914 1.8021647499 -0.7640365431 -------------------- @@ -16571,24 +16572,24 @@ unset echo 28 BEND 2 7 6 2.1091621 120.8460854 29 BEND 2 4 18 2.0902964 119.7651594 30 BEND 3 1 6 2.1204418 121.4923646 - 31 BEND 3 1 15 2.1118399 120.9995160 + 31 BEND 3 1 15 2.1118399 120.9995159 32 BEND 3 4 18 2.1001893 120.3319818 33 BEND 4 3 17 2.1007265 120.3627650 - 34 BEND 4 2 16 2.1189668 121.4078549 + 34 BEND 4 2 16 2.1189668 121.4078548 35 BEND 4 2 7 2.0983299 120.2254447 36 BEND 5 12 13 1.9118736 109.5422859 37 BEND 5 12 9 2.2276814 127.6367430 38 BEND 6 11 8 2.1676027 124.1944882 39 BEND 6 7 13 2.1505206 123.2157545 - 40 BEND 6 1 15 2.0508574 117.5054753 + 40 BEND 6 1 15 2.0508574 117.5054754 41 BEND 6 11 10 2.0158771 115.5012514 42 BEND 7 13 12 2.1093719 120.8581100 - 43 BEND 7 6 11 2.2061253 126.4016696 - 44 BEND 7 2 16 2.0658886 118.3666974 + 43 BEND 7 6 11 2.2061253 126.4016697 + 44 BEND 7 2 16 2.0658886 118.3666975 45 BEND 8 11 10 2.0993936 120.2863941 46 BEND 9 12 13 2.1433857 122.8069542 47 BEND 11 10 14 1.8954431 108.6008910 - 48 BEND 12 5 19 1.9064123 109.2293803 + 48 BEND 12 5 19 1.9064123 109.2293802 49 BEND 12 5 21 1.9249010 110.2887008 50 BEND 12 5 20 1.9142320 109.6774129 51 BEND 19 5 21 1.8759779 107.4856180 @@ -16611,27 +16612,27 @@ unset echo 68 TORSION 4 3 1 15 3.1347723 179.6092236 69 TORSION 4 2 7 6 -0.0053627 -0.3072614 70 TORSION 4 3 1 6 0.0037628 0.2155898 - 71 TORSION 5 12 13 7 -3.0331721 -173.7879616 + 71 TORSION 5 12 13 7 -3.0331721 -173.7879615 72 TORSION 6 11 10 14 -3.1321248 -179.4575303 73 TORSION 6 7 13 12 1.2166231 69.7073673 74 TORSION 6 7 2 16 3.1358848 179.6729645 75 TORSION 6 1 3 17 -3.1363027 -179.6969100 - 76 TORSION 7 6 11 10 0.0982858 5.6313599 - 77 TORSION 7 6 11 8 -3.0701646 -175.9074754 + 76 TORSION 7 6 11 10 0.0982858 5.6313598 + 77 TORSION 7 6 11 8 -3.0701646 -175.9074753 78 TORSION 7 2 4 18 3.1386844 179.8333686 79 TORSION 7 6 1 15 3.1348304 179.6125539 80 TORSION 7 13 12 9 0.1305371 7.4792251 81 TORSION 8 11 10 14 0.0351938 2.0164577 82 TORSION 9 12 5 19 -2.1078823 -120.7727587 - 83 TORSION 9 12 5 21 2.1172302 121.3083522 + 83 TORSION 9 12 5 21 2.1172302 121.3083523 84 TORSION 9 12 5 20 0.0018918 0.1083900 85 TORSION 11 6 1 15 -0.0183089 -1.0490252 86 TORSION 11 6 7 13 -0.0263614 -1.5103968 - 87 TORSION 13 12 5 19 1.0571846 60.5722153 + 87 TORSION 13 12 5 19 1.0571846 60.5722152 88 TORSION 13 12 5 21 -1.0008883 -57.3466738 89 TORSION 13 12 5 20 -3.1162267 -178.5466360 90 TORSION 13 7 2 16 0.0472953 2.7098221 - 91 TORSION 15 1 3 17 -0.0052932 -0.3032762 + 91 TORSION 15 1 3 17 -0.0052932 -0.3032761 92 TORSION 16 2 4 18 -0.0025524 -0.1462446 93 TORSION 17 3 4 18 0.0021324 0.1221748 @@ -16761,11 +16762,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4616.8 ( 76.9 MIN) - TOTAL WALL CLOCK TIME= 4617.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3431.3 ( 57.2 MIN) + TOTAL WALL CLOCK TIME= 3433.8 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 4616.8 ( 76.9 MIN) - TOTAL WALL CLOCK TIME= 4617.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3431.3 ( 57.2 MIN) + TOTAL WALL CLOCK TIME= 3433.9 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -16784,7 +16785,7 @@ unset echo * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -648.1447014010 -648.1447014010 0.004266408 0.002342034 0.000000000 1.000000000 25802369 595311 2 1 0 -648.1448558477 -0.0001544467 0.002287513 0.000645143 0.000000000 1.000000000 23978358 724254 - 3 2 0 -648.1448466801 0.0000091676 0.001405114 0.001520303 0.000000000 1.000000000 22691354 763302 + 3 2 0 -648.1448466801 0.0000091676 0.001405114 0.001520304 0.000000000 1.000000000 22691354 763302 4 3 0 -648.1448607501 -0.0000140699 0.000391309 0.000178448 0.000000000 1.000000000 22203698 776862 5 4 0 -648.1448610231 -0.0000002730 0.000111702 0.000060229 0.000000000 1.000000000 20184399 829040 DFT CODE IS SWITCHING BACK TO THE FINE GRID @@ -16801,25 +16802,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.6 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.4 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465082619 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3220303012 + DFT EXCHANGE + CORRELATION ENERGY = -69.3220303013 TOTAL ELECTRON NUMBER = 94.0001770309 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 142.32 TOTAL CPU TIME = 4759.1 ( 79.3 MIN) - TOTAL WALL CLOCK TIME= 4759.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.96 TOTAL CPU TIME = 3531.3 ( 58.9 MIN) + TOTAL WALL CLOCK TIME= 3533.9 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 4759.3 ( 79.3 MIN) - TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 3531.4 ( 58.9 MIN) + TOTAL WALL CLOCK TIME= 3534.0 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 4793.1 ( 79.9 MIN) - TOTAL WALL CLOCK TIME= 4793.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.11 TOTAL CPU TIME = 3561.5 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3564.1 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 4796.4 ( 79.9 MIN) - TOTAL WALL CLOCK TIME= 4796.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 3.00 TOTAL CPU TIME = 3564.5 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3567.1 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 26 ENERGY= -648.1465083 @@ -16938,27 +16939,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888034852 -0.1898044875 0.3243549808 - CARBON 6.0 0.8057601509 2.0772968627 -0.6625029122 - CARBON 6.0 2.8376883802 0.9387956035 -0.0005149773 - CARBON 6.0 2.1930311589 2.0769099561 -0.5020572881 - CARBON 6.0 -3.6428667670 0.9590561401 -0.0855013417 - CARBON 6.0 0.6892618454 -0.2187119710 0.1565520121 - CARBON 6.0 0.0597037440 0.9438373591 -0.3340838814 - OXYGEN 8.0 0.6092441408 -2.4663872577 1.0094171966 - OXYGEN 8.0 -1.9197555875 1.0815172406 1.6464278301 - OXYGEN 8.0 -1.3192223982 -1.5659267418 0.2096809468 - CARBON 6.0 0.0270797479 -1.4940218761 0.5070588270 - CARBON 6.0 -2.2532231101 1.0195708212 0.4690695314 - OXYGEN 8.0 -1.3246067995 1.0238928366 -0.5874032738 - HYDROGEN 1.0 -1.6558137263 -2.4445436316 0.4912127579 - HYDROGEN 1.0 2.5653645091 -1.0841681195 0.7084475657 - HYDROGEN 1.0 0.2818609517 2.9468990217 -1.0411440640 - HYDROGEN 1.0 3.9137861134 0.9317908815 0.1340475781 - HYDROGEN 1.0 2.7647867013 2.9617503285 -0.7622439808 - HYDROGEN 1.0 -3.7589033200 0.0389276622 -0.6667725623 - HYDROGEN 1.0 -4.3649978135 0.9817569113 0.7309188994 - HYDROGEN 1.0 -3.8189347092 1.8009634520 -0.7629253706 + CARBON 6.0 2.0888034850 -0.1898044873 0.3243549811 + CARBON 6.0 0.8057601508 2.0772968626 -0.6625029127 + CARBON 6.0 2.8376883801 0.9387956036 -0.0005149772 + CARBON 6.0 2.1930311589 2.0769099561 -0.5020572885 + CARBON 6.0 -3.6428667671 0.9590561408 -0.0855013412 + CARBON 6.0 0.6892618453 -0.2187119709 0.1565520121 + CARBON 6.0 0.0597037440 0.9438373590 -0.3340838815 + OXYGEN 8.0 0.6092441405 -2.4663872572 1.0094171978 + OXYGEN 8.0 -1.9197555872 1.0815172399 1.6464278304 + OXYGEN 8.0 -1.3192223978 -1.5659267425 0.2096809452 + CARBON 6.0 0.0270797478 -1.4940218761 0.5070588270 + CARBON 6.0 -2.2532231100 1.0195708212 0.4690695317 + OXYGEN 8.0 -1.3246067996 1.0238928367 -0.5874032737 + HYDROGEN 1.0 -1.6558137260 -2.4445436323 0.4912127564 + HYDROGEN 1.0 2.5653645093 -1.0841681190 0.7084475664 + HYDROGEN 1.0 0.2818609518 2.9468990216 -1.0411440647 + HYDROGEN 1.0 3.9137861133 0.9317908816 0.1340475784 + HYDROGEN 1.0 2.7647867014 2.9617503283 -0.7622439814 + HYDROGEN 1.0 -3.7589033206 0.0389276633 -0.6667725623 + HYDROGEN 1.0 -4.3649978135 0.9817569122 0.7309189000 + HYDROGEN 1.0 -3.8189347088 1.8009634530 -0.7629253700 -------------------- @@ -16999,7 +17000,7 @@ unset echo 29 BEND 2 4 18 2.0893565 119.7113122 30 BEND 3 1 6 2.1206600 121.5048693 31 BEND 3 1 15 2.1116943 120.9911707 - 32 BEND 3 4 18 2.1011565 120.3873987 + 32 BEND 3 4 18 2.1011565 120.3873986 33 BEND 4 3 17 2.1016717 120.4169174 34 BEND 4 2 16 2.1184415 121.3777588 35 BEND 4 2 7 2.0985381 120.2373775 @@ -17007,11 +17008,11 @@ unset echo 37 BEND 5 12 9 2.2274758 127.6249625 38 BEND 6 11 8 2.1677074 124.2004868 39 BEND 6 7 13 2.1505137 123.2153597 - 40 BEND 6 1 15 2.0507907 117.5016493 + 40 BEND 6 1 15 2.0507907 117.5016494 41 BEND 6 11 10 2.0157579 115.4944185 42 BEND 7 13 12 2.1097106 120.8775143 43 BEND 7 6 11 2.2060659 126.3982651 - 44 BEND 7 2 16 2.0662057 118.3848636 + 44 BEND 7 2 16 2.0662057 118.3848637 45 BEND 8 11 10 2.0994506 120.2896578 46 BEND 9 12 13 2.1434952 122.8132274 47 BEND 11 10 14 1.8955266 108.6056745 @@ -17034,7 +17035,7 @@ unset echo 64 TORSION 3 4 2 16 3.1333472 179.5275710 65 TORSION 3 4 2 7 -0.0082408 -0.4721604 66 TORSION 3 1 6 11 3.1136060 178.3964846 - 67 TORSION 4 2 7 13 -3.0944069 -177.2964526 + 67 TORSION 4 2 7 13 -3.0944069 -177.2964527 68 TORSION 4 3 1 15 3.1352733 179.6379278 69 TORSION 4 2 7 6 -0.0056918 -0.3261182 70 TORSION 4 3 1 6 0.0035744 0.2047993 @@ -17053,7 +17054,7 @@ unset echo 83 TORSION 9 12 5 21 2.1195414 121.4407773 84 TORSION 9 12 5 20 0.0038744 0.2219846 85 TORSION 11 6 1 15 -0.0184247 -1.0556580 - 86 TORSION 11 6 7 13 -0.0265813 -1.5229966 + 86 TORSION 11 6 7 13 -0.0265813 -1.5229965 87 TORSION 13 12 5 19 1.0582216 60.6316341 88 TORSION 13 12 5 21 -1.0004325 -57.3205583 89 TORSION 13 12 5 20 -3.1160995 -178.5393511 @@ -17188,11 +17189,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4796.5 ( 79.9 MIN) - TOTAL WALL CLOCK TIME= 4796.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3564.6 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3567.2 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 4796.5 ( 79.9 MIN) - TOTAL WALL CLOCK TIME= 4796.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3564.6 ( 59.4 MIN) + TOTAL WALL CLOCK TIME= 3567.2 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -17221,32 +17222,32 @@ unset echo 8 7 0 -648.1465020231 0.0000040872 0.001172042 0.001225145 22448774 769891 9 8 0 -648.1465102356 -0.0000082125 0.000297742 0.000139260 21836976 786644 10 9 0 -648.1465105016 -0.0000002660 0.000050881 0.000030550 20024745 832940 - 11 10 0 -648.1465105146 -0.0000000130 0.000031840 0.000023054 18694482 862820 + 11 10 0 -648.1465105147 -0.0000000131 0.000031840 0.000023054 18694482 862820 12 11 0 -648.1465105181 -0.0000000035 0.000010277 0.000010703 17333730 894155 13 12 0 -648.1465105187 -0.0000000006 0.000003205 0.000003171 15803007 926367 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465105187 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3221587103 + DFT EXCHANGE + CORRELATION ENERGY = -69.3221587102 TOTAL ELECTRON NUMBER = 94.0001786406 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.77 TOTAL CPU TIME = 4938.2 ( 82.3 MIN) - TOTAL WALL CLOCK TIME= 4938.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.91 TOTAL CPU TIME = 3664.5 ( 61.1 MIN) + TOTAL WALL CLOCK TIME= 3667.1 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 4938.4 ( 82.3 MIN) - TOTAL WALL CLOCK TIME= 4938.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3664.7 ( 61.1 MIN) + TOTAL WALL CLOCK TIME= 3667.3 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 4972.2 ( 82.9 MIN) - TOTAL WALL CLOCK TIME= 4972.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.01 TOTAL CPU TIME = 3694.7 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3697.4 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 4975.5 ( 82.9 MIN) - TOTAL WALL CLOCK TIME= 4975.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.96 TOTAL CPU TIME = 3697.6 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3700.3 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 27 ENERGY= -648.1465105 @@ -17365,27 +17366,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888388670 -0.1902261356 0.3232686858 - CARBON 6.0 0.8062808886 2.0775624985 -0.6623013257 - CARBON 6.0 2.8379918782 0.9383937518 -0.0008795715 - CARBON 6.0 2.1935691316 2.0767997909 -0.5018953631 - CARBON 6.0 -3.6426262867 0.9569204444 -0.0852327525 - CARBON 6.0 0.6892138746 -0.2186446145 0.1558886405 - CARBON 6.0 0.0597715918 0.9443108516 -0.3341061214 - OXYGEN 8.0 0.6080910336 -2.4652367690 1.0115203092 - OXYGEN 8.0 -1.9197145300 1.0808965751 1.6467482969 - OXYGEN 8.0 -1.3193665410 -1.5656783106 0.2082229276 - CARBON 6.0 0.0267640400 -1.4937156269 0.5065051839 - CARBON 6.0 -2.2531522398 1.0198486694 0.4693441920 - OXYGEN 8.0 -1.3244519964 1.0249706111 -0.5870833616 - HYDROGEN 1.0 -1.6563207361 -2.4437884848 0.4908523999 - HYDROGEN 1.0 2.5647074094 -1.0849331451 0.7074615515 - HYDROGEN 1.0 0.2825329362 2.9474340675 -1.0405585507 - HYDROGEN 1.0 3.9140847014 0.9307895014 0.1337000064 - HYDROGEN 1.0 2.7650810835 2.9619289374 -0.7616455460 - HYDROGEN 1.0 -3.7569655235 0.0359155253 -0.6654705823 - HYDROGEN 1.0 -4.3647877161 0.9785824389 0.7312187190 - HYDROGEN 1.0 -3.8205292640 1.7979800776 -0.7631841141 + CARBON 6.0 2.0888388671 -0.1902261359 0.3232686855 + CARBON 6.0 0.8062808885 2.0775624985 -0.6623013252 + CARBON 6.0 2.8379918782 0.9383937518 -0.0008795713 + CARBON 6.0 2.1935691315 2.0767997910 -0.5018953624 + CARBON 6.0 -3.6426262866 0.9569204432 -0.0852327527 + CARBON 6.0 0.6892138748 -0.2186446148 0.1558886402 + CARBON 6.0 0.0597715918 0.9443108514 -0.3341061213 + OXYGEN 8.0 0.6080910340 -2.4652367698 1.0115203078 + OXYGEN 8.0 -1.9197145304 1.0808965775 1.6467482967 + OXYGEN 8.0 -1.3193665412 -1.5656783103 0.2082229289 + CARBON 6.0 0.0267640402 -1.4937156273 0.5065051835 + CARBON 6.0 -2.2531522400 1.0198486700 0.4693441918 + OXYGEN 8.0 -1.3244519963 1.0249706106 -0.5870833616 + HYDROGEN 1.0 -1.6563207363 -2.4437884844 0.4908524014 + HYDROGEN 1.0 2.5647074098 -1.0849331453 0.7074615508 + HYDROGEN 1.0 0.2825329361 2.9474340676 -1.0405585499 + HYDROGEN 1.0 3.9140847014 0.9307895015 0.1337000065 + HYDROGEN 1.0 2.7650810833 2.9619289377 -0.7616455448 + HYDROGEN 1.0 -3.7569655225 0.0359155234 -0.6654705814 + HYDROGEN 1.0 -4.3647877162 0.9785824381 0.7312187187 + HYDROGEN 1.0 -3.8205292646 1.7979800754 -0.7631841154 -------------------- @@ -17427,7 +17428,7 @@ unset echo 30 BEND 3 1 6 2.1207401 121.5094544 31 BEND 3 1 15 2.1121158 121.0153238 32 BEND 3 4 18 2.1015782 120.4115594 - 33 BEND 4 3 17 2.1019758 120.4343424 + 33 BEND 4 3 17 2.1019758 120.4343423 34 BEND 4 2 16 2.1184693 121.3793492 35 BEND 4 2 7 2.0986811 120.2455672 36 BEND 5 12 13 1.9120333 109.5514403 @@ -17441,36 +17442,36 @@ unset echo 44 BEND 7 2 16 2.0660349 118.3750820 45 BEND 8 11 10 2.0994423 120.2891852 46 BEND 9 12 13 2.1434544 122.8108881 - 47 BEND 11 10 14 1.8954171 108.5994022 + 47 BEND 11 10 14 1.8954171 108.5994021 48 BEND 12 5 19 1.9056573 109.1861179 49 BEND 12 5 21 1.9260630 110.3552827 50 BEND 12 5 20 1.9139602 109.6618438 51 BEND 19 5 21 1.8767214 107.5282142 52 BEND 19 5 20 1.9225296 110.1528340 53 BEND 20 5 21 1.9186002 109.9276960 - 54 TORSION 1 6 7 13 3.1026097 177.7664389 + 54 TORSION 1 6 7 13 3.1026097 177.7664388 55 TORSION 1 3 4 18 -3.1380655 -179.7979111 56 TORSION 1 6 7 2 0.0180277 1.0329129 57 TORSION 1 3 4 2 0.0094992 0.5442630 - 58 TORSION 1 6 11 10 -3.0263244 -173.3956145 + 58 TORSION 1 6 11 10 -3.0263244 -173.3956146 59 TORSION 1 6 11 8 0.0922327 5.2845427 60 TORSION 2 7 6 11 -3.1116280 -178.2831536 61 TORSION 2 4 3 17 -3.1340979 -179.5705795 - 62 TORSION 2 7 13 12 -1.9817541 -113.5461437 + 62 TORSION 2 7 13 12 -1.9817541 -113.5461436 63 TORSION 3 1 6 7 -0.0165627 -0.9489750 64 TORSION 3 4 2 16 3.1333476 179.5275954 65 TORSION 3 4 2 7 -0.0079878 -0.4576653 - 66 TORSION 3 1 6 11 3.1143657 178.4400117 + 66 TORSION 3 1 6 11 3.1143657 178.4400118 67 TORSION 4 2 7 13 -3.0946644 -177.3112103 68 TORSION 4 3 1 15 3.1358094 179.6686431 - 69 TORSION 4 2 7 6 -0.0060755 -0.3480977 + 69 TORSION 4 2 7 6 -0.0060755 -0.3480978 70 TORSION 4 3 1 6 0.0030118 0.1725616 - 71 TORSION 5 12 13 7 -3.0293541 -173.5692071 + 71 TORSION 5 12 13 7 -3.0293541 -173.5692070 72 TORSION 6 11 10 14 -3.1297413 -179.3209659 - 73 TORSION 6 7 13 12 1.2142509 69.5714513 + 73 TORSION 6 7 13 12 1.2142509 69.5714514 74 TORSION 6 7 2 16 3.1357668 179.6662040 75 TORSION 6 1 3 17 -3.1365865 -179.7131689 - 76 TORSION 7 6 11 10 0.1035580 5.9334338 + 76 TORSION 7 6 11 10 0.1035580 5.9334337 77 TORSION 7 6 11 8 -3.0610703 -175.3864090 78 TORSION 7 2 4 18 3.1395333 179.8820101 79 TORSION 7 6 1 15 3.1335256 179.5377929 @@ -17485,7 +17486,7 @@ unset echo 88 TORSION 13 12 5 21 -1.0004925 -57.3239955 89 TORSION 13 12 5 20 -3.1165079 -178.5627470 90 TORSION 13 7 2 16 0.0471778 2.7030915 - 91 TORSION 15 1 3 17 -0.0037889 -0.2170875 + 91 TORSION 15 1 3 17 -0.0037889 -0.2170874 92 TORSION 16 2 4 18 -0.0023166 -0.1327292 93 TORSION 17 3 4 18 0.0015227 0.0872464 @@ -17536,7 +17537,7 @@ unset echo 16 HYDR 3.4089484 2.1356967 * 5.7977600 3.9440429 4.9491131 17 HYDR 3.4236651 3.8826222 4.8200785 6.0286865 5.7988721 18 HYDR 3.9073190 3.4018042 6.1033475 5.5933848 6.1743489 - 19 HYDR 4.5285697 3.9373172 5.3029973 3.1327037 3.0447220 + 19 HYDR 4.5285696 3.9373172 5.3029973 3.1327037 3.0447220 20 HYDR 5.2256377 4.5511336 6.0554094 2.6128615 * 4.0026713 21 HYDR 5.0248635 3.9961974 6.3982241 3.1519961 4.3027485 @@ -17553,10 +17554,10 @@ unset echo 9 OXYG 3.4230923 1.2252298 * 2.3124595 * 3.7187197 5.0678514 10 OXYG 1.3806587 * 2.7613565 * 2.7099815 * 0.9820871 * 3.9454259 11 CARB 0.0000000 3.3937302 3.0603106 1.9327850 * 2.5784963 * - 12 CARB 3.3937302 0.0000000 1.4066092 * 3.5147479 5.2629438 + 12 CARB 3.3937302 0.0000000 1.4066092 * 3.5147479 5.2629439 13 OXYG 3.0603106 1.4066092 * 0.0000000 3.6475159 4.6101086 14 HYDR 1.9327850 * 3.5147479 3.6475159 0.0000000 4.4396493 - 15 HYDR 2.5784963 * 5.2629438 4.6101086 4.4396493 0.0000000 + 15 HYDR 2.5784963 * 5.2629439 4.6101086 4.4396493 0.0000000 16 HYDR 4.7098444 3.5249243 2.5463515 * 5.9304008 4.9521591 17 HYDR 4.5965716 6.1770058 5.2887300 6.5226338 2.4926209 * 18 HYDR 5.3813897 5.5199345 4.5284170 7.0950212 4.3099325 @@ -17571,7 +17572,7 @@ unset echo 3 CARB 3.4128501 1.0845023 * 2.1630477 * 6.6895150 7.2400012 4 CARB 2.1679994 * 2.1627517 * 1.0851496 * 6.2929189 6.7630390 5 CARB 4.5035172 7.5599269 6.7480595 1.0945316 * 1.0902199 * - 6 CARB 3.4089484 3.4236651 3.9073190 4.5285697 5.2256377 + 6 CARB 3.4089484 3.4236651 3.9073190 4.5285696 5.2256377 7 CARB 2.1356967 * 3.8826222 3.4018042 3.9373172 4.5511336 8 OXYG 5.7977600 4.8200785 6.1033475 5.3029973 6.0554094 9 OXYG 3.9440429 6.0286865 5.5933848 3.1327037 2.6128615 * @@ -17615,11 +17616,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4975.5 ( 82.9 MIN) - TOTAL WALL CLOCK TIME= 4975.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3697.7 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3700.3 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 4975.6 ( 82.9 MIN) - TOTAL WALL CLOCK TIME= 4975.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3697.7 ( 61.6 MIN) + TOTAL WALL CLOCK TIME= 3700.4 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -17655,25 +17656,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.6 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.7, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.3 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465120391 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3221725061 TOTAL ELECTRON NUMBER = 94.0001777214 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 142.30 TOTAL CPU TIME = 5117.9 ( 85.3 MIN) - TOTAL WALL CLOCK TIME= 5118.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 100.03 TOTAL CPU TIME = 3797.7 ( 63.3 MIN) + TOTAL WALL CLOCK TIME= 3800.4 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 5118.1 ( 85.3 MIN) - TOTAL WALL CLOCK TIME= 5118.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 3797.9 ( 63.3 MIN) + TOTAL WALL CLOCK TIME= 3800.6 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 5151.9 ( 85.9 MIN) - TOTAL WALL CLOCK TIME= 5152.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.08 TOTAL CPU TIME = 3828.0 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3830.7 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.29 TOTAL CPU TIME = 5155.2 ( 85.9 MIN) - TOTAL WALL CLOCK TIME= 5155.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.95 TOTAL CPU TIME = 3830.9 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3833.7 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 28 ENERGY= -648.1465120 @@ -17792,27 +17793,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890198074 -0.1907152396 0.3222079944 - CARBON 6.0 0.8067207712 2.0778825924 -0.6619161911 - CARBON 6.0 2.8382280320 0.9379334211 -0.0011596549 - CARBON 6.0 2.1938876626 2.0767830955 -0.5015861272 - CARBON 6.0 -3.6424459372 0.9547324478 -0.0851524615 - CARBON 6.0 0.6891895895 -0.2186075543 0.1553149830 - CARBON 6.0 0.0598801332 0.9445969082 -0.3339745365 - OXYGEN 8.0 0.6073111153 -2.4645417560 1.0127159886 - OXYGEN 8.0 -1.9197757562 1.0812230914 1.6469772334 - OXYGEN 8.0 -1.3195913349 -1.5655212628 0.2074130303 - CARBON 6.0 0.0265280814 -1.4934945353 0.5061264790 - CARBON 6.0 -2.2531968259 1.0202687663 0.4695839344 - OXYGEN 8.0 -1.3243054862 1.0258045811 -0.5868741051 - HYDROGEN 1.0 -1.6566923850 -2.4433652371 0.4908201626 - HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186760 - HYDROGEN 1.0 0.2827642141 2.9478146969 -1.0397597844 - HYDROGEN 1.0 3.9143544413 0.9303843410 0.1331693262 - HYDROGEN 1.0 2.7656621555 2.9619425157 -0.7606627574 - HYDROGEN 1.0 -3.7550546370 0.0326546050 -0.6640344673 - HYDROGEN 1.0 -4.3648348560 0.9759497819 0.7311284015 - HYDROGEN 1.0 -3.8218066649 1.7946355028 -0.7641238560 + CARBON 6.0 2.0890198075 -0.1907152396 0.3222079943 + CARBON 6.0 0.8067207713 2.0778825925 -0.6619161912 + CARBON 6.0 2.8382280321 0.9379334209 -0.0011596551 + CARBON 6.0 2.1938876626 2.0767830955 -0.5015861274 + CARBON 6.0 -3.6424459373 0.9547324484 -0.0851524616 + CARBON 6.0 0.6891895894 -0.2186075542 0.1553149830 + CARBON 6.0 0.0598801332 0.9445969083 -0.3339745365 + OXYGEN 8.0 0.6073111152 -2.4645417556 1.0127159894 + OXYGEN 8.0 -1.9197757564 1.0812230903 1.6469772335 + OXYGEN 8.0 -1.3195913347 -1.5655212630 0.2074130298 + CARBON 6.0 0.0265280814 -1.4934945352 0.5061264792 + CARBON 6.0 -2.2531968260 1.0202687662 0.4695839345 + OXYGEN 8.0 -1.3243054862 1.0258045815 -0.5868741049 + HYDROGEN 1.0 -1.6566923849 -2.4433652372 0.4908201623 + HYDROGEN 1.0 2.5641958261 -1.0857853382 0.7064186759 + HYDROGEN 1.0 0.2827642142 2.9478146969 -1.0397597845 + HYDROGEN 1.0 3.9143544414 0.9303843409 0.1331693258 + HYDROGEN 1.0 2.7656621557 2.9619425156 -0.7606627577 + HYDROGEN 1.0 -3.7550546373 0.0326546059 -0.6640344678 + HYDROGEN 1.0 -4.3648348561 0.9759497823 0.7311284014 + HYDROGEN 1.0 -3.8218066647 1.7946355038 -0.7641238557 -------------------- @@ -17860,12 +17861,12 @@ unset echo 36 BEND 5 12 13 1.9119598 109.5472260 37 BEND 5 12 9 2.2277239 127.6391763 38 BEND 6 11 8 2.1678408 124.2081278 - 39 BEND 6 7 13 2.1508477 123.2344939 + 39 BEND 6 7 13 2.1508477 123.2344940 40 BEND 6 1 15 2.0498075 117.4453196 41 BEND 6 11 10 2.0157916 115.4963501 42 BEND 7 13 12 2.1100500 120.8969570 43 BEND 7 6 11 2.2060554 126.3976666 - 44 BEND 7 2 16 2.0656287 118.3518046 + 44 BEND 7 2 16 2.0656287 118.3518045 45 BEND 8 11 10 2.0993452 120.2836213 46 BEND 9 12 13 2.1433621 122.8056031 47 BEND 11 10 14 1.8952879 108.5919976 @@ -17892,9 +17893,9 @@ unset echo 68 TORSION 4 3 1 15 3.1363630 179.7003655 69 TORSION 4 2 7 6 -0.0063547 -0.3641003 70 TORSION 4 3 1 6 0.0024119 0.1381936 - 71 TORSION 5 12 13 7 -3.0269721 -173.4327289 + 71 TORSION 5 12 13 7 -3.0269722 -173.4327289 72 TORSION 6 11 10 14 -3.1291067 -179.2846104 - 73 TORSION 6 7 13 12 1.2141664 69.5666124 + 73 TORSION 6 7 13 12 1.2141664 69.5666123 74 TORSION 6 7 2 16 3.1356235 179.6579936 75 TORSION 6 1 3 17 -3.1369213 -179.7323512 76 TORSION 7 6 11 10 0.1047580 6.0021935 @@ -18042,11 +18043,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 5155.2 ( 85.9 MIN) - TOTAL WALL CLOCK TIME= 5155.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 3831.0 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3833.7 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 5155.2 ( 85.9 MIN) - TOTAL WALL CLOCK TIME= 5155.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 3831.0 ( 63.8 MIN) + TOTAL WALL CLOCK TIME= 3833.7 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -18063,18 +18064,18 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1448160120 -648.1448160120 0.004196509 0.001237723 0.000000000 1.000000000 25810192 595157 + 1 0 0 -648.1448160120 -648.1448160120 0.004196508 0.001237723 0.000000000 1.000000000 25810192 595157 2 1 0 -648.1448488451 -0.0000328331 0.002121351 0.000799341 0.000000000 1.000000000 23827471 728607 3 2 0 -648.1448442598 0.0000045853 0.001221997 0.001289094 0.000000000 1.000000000 22502930 768486 4 3 0 -648.1448533570 -0.0000090972 0.000305728 0.000140653 0.000000000 1.000000000 21920891 784607 - 5 4 0 -648.1448536307 -0.0000002737 0.000050850 0.000029903 0.000000000 1.000000000 19989637 833602 + 5 4 0 -648.1448536307 -0.0000002736 0.000050850 0.000029903 0.000000000 1.000000000 19989637 833602 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -648.1464792443 -0.0016256136 0.004306126 0.001228160 25810130 595173 7 6 0 -648.1465086480 -0.0000294037 0.002029766 0.000751714 23808752 729447 8 7 0 -648.1465045773 0.0000040707 0.001164729 0.001215066 22447700 769880 9 8 0 -648.1465127403 -0.0000081630 0.000299031 0.000139834 21839083 786618 - 10 9 0 -648.1465130068 -0.0000002666 0.000050551 0.000030763 20025461 832877 + 10 9 0 -648.1465130068 -0.0000002665 0.000050551 0.000030763 20025461 832877 11 10 0 -648.1465130200 -0.0000000132 0.000031775 0.000022988 18697100 862723 12 11 0 -648.1465130235 -0.0000000035 0.000010288 0.000010748 17334094 894092 13 12 0 -648.1465130240 -0.0000000006 0.000003199 0.000003175 15802062 926344 @@ -18082,25 +18083,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.4 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.0 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465130240 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3220636746 TOTAL ELECTRON NUMBER = 94.0001762246 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.78 TOTAL CPU TIME = 5297.0 ( 88.3 MIN) - TOTAL WALL CLOCK TIME= 5297.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.68 TOTAL CPU TIME = 3930.7 ( 65.5 MIN) + TOTAL WALL CLOCK TIME= 3933.4 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 5297.2 ( 88.3 MIN) - TOTAL WALL CLOCK TIME= 5297.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 3930.9 ( 65.5 MIN) + TOTAL WALL CLOCK TIME= 3933.6 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 5331.0 ( 88.8 MIN) - TOTAL WALL CLOCK TIME= 5331.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.07 TOTAL CPU TIME = 3960.9 ( 66.0 MIN) + TOTAL WALL CLOCK TIME= 3963.7 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.29 TOTAL CPU TIME = 5334.3 ( 88.9 MIN) - TOTAL WALL CLOCK TIME= 5334.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.96 TOTAL CPU TIME = 3963.9 ( 66.1 MIN) + TOTAL WALL CLOCK TIME= 3966.7 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 29 ENERGY= -648.1465130 @@ -18219,27 +18220,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0891603180 -0.1911188269 0.3214233057 - CARBON 6.0 0.8070317513 2.0781898227 -0.6615944048 - CARBON 6.0 2.8383678427 0.9375132135 -0.0014484486 - CARBON 6.0 2.1940733192 2.0767804751 -0.5014238391 - CARBON 6.0 -3.6423396512 0.9532207258 -0.0851444871 - CARBON 6.0 0.6891445435 -0.2185236953 0.1550010032 - CARBON 6.0 0.0600091559 0.9448163590 -0.3337909436 - OXYGEN 8.0 0.6068177402 -2.4640474187 1.0134966418 - OXYGEN 8.0 -1.9198211149 1.0813937445 1.6471168321 - OXYGEN 8.0 -1.3197503962 -1.5654379762 0.2067977776 - CARBON 6.0 0.0262991776 -1.4932396946 0.5061291467 - CARBON 6.0 -2.2532412069 1.0204357337 0.4697548894 - OXYGEN 8.0 -1.3241989175 1.0264485664 -0.5867434613 - HYDROGEN 1.0 -1.6568756449 -2.4431671261 0.4905166736 - HYDROGEN 1.0 2.5639767931 -1.0863718080 0.7056392073 - HYDROGEN 1.0 0.2828486023 2.9481074144 -1.0391542751 - HYDROGEN 1.0 3.9145416086 0.9302577589 0.1325214484 - HYDROGEN 1.0 2.7663875860 2.9617504182 -0.7599550927 - HYDROGEN 1.0 -3.7538536322 0.0303650793 -0.6630027850 - HYDROGEN 1.0 -4.3649559385 0.9745260431 0.7309362743 - HYDROGEN 1.0 -3.8223606701 1.7922146874 -0.7650514865 + CARBON 6.0 2.0891603179 -0.1911188268 0.3214233057 + CARBON 6.0 0.8070317517 2.0781898229 -0.6615944054 + CARBON 6.0 2.8383678428 0.9375132133 -0.0014484492 + CARBON 6.0 2.1940733197 2.0767804749 -0.5014238400 + CARBON 6.0 -3.6423396511 0.9532207264 -0.0851444868 + CARBON 6.0 0.6891445434 -0.2185236947 0.1550010033 + CARBON 6.0 0.0600091560 0.9448163595 -0.3337909437 + OXYGEN 8.0 0.6068177389 -2.4640474171 1.0134966445 + OXYGEN 8.0 -1.9198211143 1.0813937404 1.6471168323 + OXYGEN 8.0 -1.3197503961 -1.5654379760 0.2067977755 + CARBON 6.0 0.0262991771 -1.4932396937 0.5061291473 + CARBON 6.0 -2.2532412066 1.0204357325 0.4697548896 + OXYGEN 8.0 -1.3241989174 1.0264485676 -0.5867434612 + HYDROGEN 1.0 -1.6568756453 -2.4431671256 0.4905166720 + HYDROGEN 1.0 2.5639767926 -1.0863718079 0.7056392076 + HYDROGEN 1.0 0.2828486027 2.9481074146 -1.0391542758 + HYDROGEN 1.0 3.9145416087 0.9302577585 0.1325214476 + HYDROGEN 1.0 2.7663875867 2.9617504177 -0.7599550940 + HYDROGEN 1.0 -3.7538536327 0.0303650810 -0.6630027862 + HYDROGEN 1.0 -4.3649559383 0.9745260427 0.7309362748 + HYDROGEN 1.0 -3.8223606695 1.7922146893 -0.7650514847 -------------------- @@ -18289,7 +18290,7 @@ unset echo 38 BEND 6 11 8 2.1678527 124.2088126 39 BEND 6 7 13 2.1509931 123.2428245 40 BEND 6 1 15 2.0496451 117.4360129 - 41 BEND 6 11 10 2.0158146 115.4976688 + 41 BEND 6 11 10 2.0158146 115.4976687 42 BEND 7 13 12 2.1100420 120.8964990 43 BEND 7 6 11 2.2060952 126.3999470 44 BEND 7 2 16 2.0653138 118.3337636 @@ -18306,11 +18307,11 @@ unset echo 55 TORSION 1 3 4 18 -3.1381259 -179.8013718 56 TORSION 1 6 7 2 0.0176810 1.0130443 57 TORSION 1 3 4 2 0.0098023 0.5616287 - 58 TORSION 1 6 11 10 -3.0244687 -173.2892897 - 59 TORSION 1 6 11 8 0.0952154 5.4554404 + 58 TORSION 1 6 11 10 -3.0244687 -173.2892896 + 59 TORSION 1 6 11 8 0.0952154 5.4554405 60 TORSION 2 7 6 11 -3.1125825 -178.3378410 61 TORSION 2 4 3 17 -3.1342318 -179.5782517 - 62 TORSION 2 7 13 12 -1.9825235 -113.5902289 + 62 TORSION 2 7 13 12 -1.9825235 -113.5902290 63 TORSION 3 1 6 7 -0.0155009 -0.8881346 64 TORSION 3 4 2 16 3.1336180 179.5430871 65 TORSION 3 4 2 7 -0.0075912 -0.4349417 @@ -18321,26 +18322,26 @@ unset echo 70 TORSION 4 3 1 6 0.0019609 0.1123500 71 TORSION 5 12 13 7 -3.0253502 -173.3397973 72 TORSION 6 11 10 14 -3.1291099 -179.2847904 - 73 TORSION 6 7 13 12 1.2139584 69.5546906 + 73 TORSION 6 7 13 12 1.2139584 69.5546904 74 TORSION 6 7 2 16 3.1355202 179.6520736 75 TORSION 6 1 3 17 -3.1372003 -179.7483383 - 76 TORSION 7 6 11 10 0.1060120 6.0740395 - 77 TORSION 7 6 11 8 -3.0574893 -175.1812304 + 76 TORSION 7 6 11 10 0.1060120 6.0740396 + 77 TORSION 7 6 11 8 -3.0574893 -175.1812303 78 TORSION 7 2 4 18 3.1402955 179.9256769 79 TORSION 7 6 1 15 3.1325963 179.4845470 80 TORSION 7 13 12 9 0.1320953 7.5685058 81 TORSION 8 11 10 14 0.0334636 1.9173232 82 TORSION 9 12 5 19 -2.0985323 -120.2370420 - 83 TORSION 9 12 5 21 2.1251226 121.7605558 + 83 TORSION 9 12 5 21 2.1251226 121.7605559 84 TORSION 9 12 5 20 0.0086047 0.4930151 85 TORSION 11 6 1 15 -0.0191163 -1.0952820 86 TORSION 11 6 7 13 -0.0285054 -1.6332413 87 TORSION 13 12 5 19 1.0598904 60.7272461 - 88 TORSION 13 12 5 21 -0.9996401 -57.2751561 + 88 TORSION 13 12 5 21 -0.9996401 -57.2751560 89 TORSION 13 12 5 20 -3.1161579 -178.5426968 90 TORSION 13 7 2 16 0.0473812 2.7147450 91 TORSION 15 1 3 17 -0.0023470 -0.1344705 - 92 TORSION 16 2 4 18 -0.0016807 -0.0962942 + 92 TORSION 16 2 4 18 -0.0016807 -0.0962943 93 TORSION 17 3 4 18 0.0010253 0.0587478 INTERNUCLEAR DISTANCES (ANGS.) @@ -18469,11 +18470,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 5334.3 ( 88.9 MIN) - TOTAL WALL CLOCK TIME= 5334.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3963.9 ( 66.1 MIN) + TOTAL WALL CLOCK TIME= 3966.7 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 5334.3 ( 88.9 MIN) - TOTAL WALL CLOCK TIME= 5334.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 3963.9 ( 66.1 MIN) + TOTAL WALL CLOCK TIME= 3966.7 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -18509,25 +18510,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465135775 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3219721941 TOTAL ELECTRON NUMBER = 94.0001750505 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.79 TOTAL CPU TIME = 5476.1 ( 91.3 MIN) - TOTAL WALL CLOCK TIME= 5476.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.76 TOTAL CPU TIME = 4063.7 ( 67.7 MIN) + TOTAL WALL CLOCK TIME= 4066.5 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 5476.3 ( 91.3 MIN) - TOTAL WALL CLOCK TIME= 5476.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4063.9 ( 67.7 MIN) + TOTAL WALL CLOCK TIME= 4066.7 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 5510.1 ( 91.8 MIN) - TOTAL WALL CLOCK TIME= 5510.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.04 TOTAL CPU TIME = 4093.9 ( 68.2 MIN) + TOTAL WALL CLOCK TIME= 4096.8 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 5513.4 ( 91.9 MIN) - TOTAL WALL CLOCK TIME= 5513.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 4096.9 ( 68.3 MIN) + TOTAL WALL CLOCK TIME= 4099.8 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 30 ENERGY= -648.1465136 @@ -18646,27 +18647,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0892275663 -0.1913965104 0.3208833609 - CARBON 6.0 0.8072435674 2.0784338561 -0.6614085768 - CARBON 6.0 2.8384519066 0.9372156621 -0.0017129132 - CARBON 6.0 2.1942159733 2.0767759368 -0.5014131590 - CARBON 6.0 -3.6422486756 0.9521885312 -0.0851051205 - CARBON 6.0 0.6890907496 -0.2184079950 0.1549014863 - CARBON 6.0 0.0601361593 0.9450227995 -0.3336210730 - OXYGEN 8.0 0.6063835550 -2.4636621142 1.0141139063 - OXYGEN 8.0 -1.9198146529 1.0813851529 1.6472451095 - OXYGEN 8.0 -1.3198200392 -1.5654252638 0.2061237043 - CARBON 6.0 0.0260553731 -1.4929662471 0.5063462727 - CARBON 6.0 -2.2532237110 1.0204122223 0.4698902044 - OXYGEN 8.0 -1.3241159767 1.0269310975 -0.5866287791 - HYDROGEN 1.0 -1.6569781656 -2.4431944419 0.4897331980 - HYDROGEN 1.0 2.5639724998 -1.0866485669 0.7051663420 - HYDROGEN 1.0 0.2829636970 2.9483275850 -1.0388775179 - HYDROGEN 1.0 3.9146606852 0.9301988382 0.1319865383 - HYDROGEN 1.0 2.7670358238 2.9615140475 -0.7596131193 - HYDROGEN 1.0 -3.7531956514 0.0287101873 -0.6620807159 - HYDROGEN 1.0 -4.3650104202 0.9740040384 0.7308287153 - HYDROGEN 1.0 -3.8224451032 1.7904083402 -0.7659125222 + CARBON 6.0 2.0892275662 -0.1913965103 0.3208833611 + CARBON 6.0 0.8072435674 2.0784338561 -0.6614085772 + CARBON 6.0 2.8384519066 0.9372156622 -0.0017129132 + CARBON 6.0 2.1942159733 2.0767759368 -0.5014131593 + CARBON 6.0 -3.6422486756 0.9521885318 -0.0851051200 + CARBON 6.0 0.6890907496 -0.2184079949 0.1549014864 + CARBON 6.0 0.0601361593 0.9450227996 -0.3336210732 + OXYGEN 8.0 0.6063835545 -2.4636621136 1.0141139075 + OXYGEN 8.0 -1.9198146524 1.0813851518 1.6472451096 + OXYGEN 8.0 -1.3198200390 -1.5654252642 0.2061237029 + CARBON 6.0 0.0260553730 -1.4929662469 0.5063462728 + CARBON 6.0 -2.2532237108 1.0204122221 0.4698902046 + OXYGEN 8.0 -1.3241159768 1.0269310977 -0.5866287792 + HYDROGEN 1.0 -1.6569781655 -2.4431944422 0.4897331967 + HYDROGEN 1.0 2.5639724995 -1.0866485667 0.7051663424 + HYDROGEN 1.0 0.2829636970 2.9483275849 -1.0388775184 + HYDROGEN 1.0 3.9146606851 0.9301988383 0.1319865383 + HYDROGEN 1.0 2.7670358238 2.9615140474 -0.7596131198 + HYDROGEN 1.0 -3.7531956521 0.0287101882 -0.6620807158 + HYDROGEN 1.0 -4.3650104200 0.9740040390 0.7308287160 + HYDROGEN 1.0 -3.8224451029 1.7904083412 -0.7659125213 -------------------- @@ -18733,7 +18734,7 @@ unset echo 55 TORSION 1 3 4 18 -3.1381000 -179.7998834 56 TORSION 1 6 7 2 0.0174284 0.9985742 57 TORSION 1 3 4 2 0.0099206 0.5684092 - 58 TORSION 1 6 11 10 -3.0232746 -173.2208760 + 58 TORSION 1 6 11 10 -3.0232746 -173.2208759 59 TORSION 1 6 11 8 0.0957872 5.4882017 60 TORSION 2 7 6 11 -3.1129345 -178.3580104 61 TORSION 2 4 3 17 -3.1342151 -179.5772987 @@ -18746,23 +18747,23 @@ unset echo 68 TORSION 4 3 1 15 3.1371844 179.7474276 69 TORSION 4 2 7 6 -0.0064469 -0.3693802 70 TORSION 4 3 1 6 0.0015725 0.0900983 - 71 TORSION 5 12 13 7 -3.0243238 -173.2809909 + 71 TORSION 5 12 13 7 -3.0243238 -173.2809910 72 TORSION 6 11 10 14 -3.1296091 -179.3133954 - 73 TORSION 6 7 13 12 1.2136193 69.5352645 + 73 TORSION 6 7 13 12 1.2136193 69.5352644 74 TORSION 6 7 2 16 3.1353942 179.6448572 75 TORSION 6 1 3 17 -3.1374862 -179.7647203 - 76 TORSION 7 6 11 10 0.1073041 6.1480695 + 76 TORSION 7 6 11 10 0.1073041 6.1480696 77 TORSION 7 6 11 8 -3.0568194 -175.1428528 78 TORSION 7 2 4 18 3.1404645 179.9353644 79 TORSION 7 6 1 15 3.1323160 179.4684847 - 80 TORSION 7 13 12 9 0.1327801 7.6077370 - 81 TORSION 8 11 10 14 0.0335597 1.9228303 + 80 TORSION 7 13 12 9 0.1327801 7.6077369 + 81 TORSION 8 11 10 14 0.0335597 1.9228304 82 TORSION 9 12 5 19 -2.0972952 -120.1661659 83 TORSION 9 12 5 21 2.1264927 121.8390597 84 TORSION 9 12 5 20 0.0098540 0.5645927 85 TORSION 11 6 1 15 -0.0193072 -1.1062222 86 TORSION 11 6 7 13 -0.0290365 -1.6636685 - 87 TORSION 13 12 5 19 1.0607663 60.7774304 + 87 TORSION 13 12 5 19 1.0607663 60.7774305 88 TORSION 13 12 5 21 -0.9986310 -57.2173440 89 TORSION 13 12 5 20 -3.1152698 -178.4918110 90 TORSION 13 7 2 16 0.0474159 2.7167298 @@ -18896,11 +18897,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 5513.4 ( 91.9 MIN) - TOTAL WALL CLOCK TIME= 5513.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4096.9 ( 68.3 MIN) + TOTAL WALL CLOCK TIME= 4099.8 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 5513.4 ( 91.9 MIN) - TOTAL WALL CLOCK TIME= 5513.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4096.9 ( 68.3 MIN) + TOTAL WALL CLOCK TIME= 4099.8 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -18936,25 +18937,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 95.9 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465139677 AFTER 13 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3219116079 + DFT EXCHANGE + CORRELATION ENERGY = -69.3219116078 TOTAL ELECTRON NUMBER = 94.0001739206 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.78 TOTAL CPU TIME = 5655.2 ( 94.3 MIN) - TOTAL WALL CLOCK TIME= 5655.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.52 TOTAL CPU TIME = 4196.4 ( 69.9 MIN) + TOTAL WALL CLOCK TIME= 4199.4 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 5655.4 ( 94.3 MIN) - TOTAL WALL CLOCK TIME= 5655.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4196.6 ( 69.9 MIN) + TOTAL WALL CLOCK TIME= 4199.6 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 5689.2 ( 94.8 MIN) - TOTAL WALL CLOCK TIME= 5689.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.00 TOTAL CPU TIME = 4226.6 ( 70.4 MIN) + TOTAL WALL CLOCK TIME= 4229.6 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 5692.5 ( 94.9 MIN) - TOTAL WALL CLOCK TIME= 5692.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.99 TOTAL CPU TIME = 4229.6 ( 70.5 MIN) + TOTAL WALL CLOCK TIME= 4232.5 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 31 ENERGY= -648.1465140 @@ -19073,27 +19074,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0892188130 -0.1916415558 0.3204140224 - CARBON 6.0 0.8074566893 2.0786479068 -0.6613046999 - CARBON 6.0 2.8385345429 0.9369448774 -0.0019896417 - CARBON 6.0 2.1944211742 2.0767212301 -0.5015083355 - CARBON 6.0 -3.6421509390 0.9511998795 -0.0850325058 - CARBON 6.0 0.6890100808 -0.2182417569 0.1549476695 - CARBON 6.0 0.0602593632 0.9453032881 -0.3334429627 - OXYGEN 8.0 0.6059356647 -2.4632761467 1.0146906033 - OXYGEN 8.0 -1.9198067452 1.0812213788 1.6473777707 - OXYGEN 8.0 -1.3198582144 -1.5653658054 0.2053581367 - CARBON 6.0 0.0257613493 -1.4926267832 0.5066975910 - CARBON 6.0 -2.2531674498 1.0202569841 0.4700090187 - OXYGEN 8.0 -1.3240326573 1.0274484721 -0.5864779133 - HYDROGEN 1.0 -1.6570178433 -2.4432824693 0.4884664588 - HYDROGEN 1.0 2.5640212937 -1.0867874931 0.7048551083 - HYDROGEN 1.0 0.2832523328 2.9485423272 -1.0388624998 - HYDROGEN 1.0 3.9147612429 0.9299807738 0.1315600354 - HYDROGEN 1.0 2.7676483447 2.9612427107 -0.7595393474 - HYDROGEN 1.0 -3.7527648660 0.0270064019 -0.6609331719 - HYDROGEN 1.0 -4.3650079528 0.9739305558 0.7307845933 - HYDROGEN 1.0 -3.8223226230 1.7885097817 -0.7669558540 + CARBON 6.0 2.0892188132 -0.1916415560 0.3204140222 + CARBON 6.0 0.8074566892 2.0786479068 -0.6613046993 + CARBON 6.0 2.8385345429 0.9369448775 -0.0019896414 + CARBON 6.0 2.1944211740 2.0767212302 -0.5015083348 + CARBON 6.0 -3.6421509390 0.9511998786 -0.0850325062 + CARBON 6.0 0.6890100810 -0.2182417572 0.1549476694 + CARBON 6.0 0.0602593632 0.9453032878 -0.3334429625 + OXYGEN 8.0 0.6059356655 -2.4632761478 1.0146906012 + OXYGEN 8.0 -1.9198067457 1.0812213815 1.6473777705 + OXYGEN 8.0 -1.3198582146 -1.5653658051 0.2053581387 + CARBON 6.0 0.0257613495 -1.4926267836 0.5066975907 + CARBON 6.0 -2.2531674499 1.0202569847 0.4700090185 + OXYGEN 8.0 -1.3240326572 1.0274484714 -0.5864779134 + HYDROGEN 1.0 -1.6570178433 -2.4432824691 0.4884664604 + HYDROGEN 1.0 2.5640212940 -1.0867874934 0.7048551078 + HYDROGEN 1.0 0.2832523324 2.9485423272 -1.0388624991 + HYDROGEN 1.0 3.9147612429 0.9299807740 0.1315600357 + HYDROGEN 1.0 2.7676483444 2.9612427111 -0.7595393462 + HYDROGEN 1.0 -3.7527648653 0.0270064002 -0.6609331711 + HYDROGEN 1.0 -4.3650079530 0.9739305556 0.7307845927 + HYDROGEN 1.0 -3.8223226234 1.7885097798 -0.7669558555 -------------------- @@ -19160,11 +19161,11 @@ unset echo 55 TORSION 1 3 4 18 -3.1380040 -179.7943880 56 TORSION 1 6 7 2 0.0171210 0.9809594 57 TORSION 1 3 4 2 0.0100947 0.5783849 - 58 TORSION 1 6 11 10 -3.0218400 -173.1386804 - 59 TORSION 1 6 11 8 0.0962302 5.5135859 + 58 TORSION 1 6 11 10 -3.0218400 -173.1386805 + 59 TORSION 1 6 11 8 0.0962302 5.5135858 60 TORSION 2 7 6 11 -3.1131712 -178.3715731 61 TORSION 2 4 3 17 -3.1341162 -179.5716294 - 62 TORSION 2 7 13 12 -1.9837446 -113.6601905 + 62 TORSION 2 7 13 12 -1.9837446 -113.6601904 63 TORSION 3 1 6 7 -0.0145158 -0.8316940 64 TORSION 3 4 2 16 3.1341143 179.5715214 65 TORSION 3 4 2 7 -0.0074727 -0.4281532 @@ -19175,11 +19176,11 @@ unset echo 70 TORSION 4 3 1 6 0.0011009 0.0630754 71 TORSION 5 12 13 7 -3.0234235 -173.2294059 72 TORSION 6 11 10 14 -3.1305618 -179.3679789 - 73 TORSION 6 7 13 12 1.2130457 69.5023985 + 73 TORSION 6 7 13 12 1.2130457 69.5023986 74 TORSION 6 7 2 16 3.1351783 179.6324869 75 TORSION 6 1 3 17 -3.1378823 -179.7874150 - 76 TORSION 7 6 11 10 0.1086694 6.2262991 - 77 TORSION 7 6 11 8 -3.0564456 -175.1214347 + 76 TORSION 7 6 11 10 0.1086694 6.2262990 + 77 TORSION 7 6 11 8 -3.0564456 -175.1214348 78 TORSION 7 2 4 18 3.1405891 179.9425017 79 TORSION 7 6 1 15 3.1320256 179.4518459 80 TORSION 7 13 12 9 0.1335591 7.6523709 @@ -19236,7 +19237,7 @@ unset echo 8 OXYG 2.4054602 * 3.7058927 0.0000000 4.3980826 2.2737511 * 9 OXYG 3.2744278 2.8040660 * 4.3980826 0.0000000 3.0730738 10 OXYG 2.4192636 * 2.9152171 * 2.2737511 * 3.0730738 0.0000000 - 11 CARB 1.4790822 * 2.5788620 * 1.2396852 * 3.4221456 1.3808651 * + 11 CARB 1.4790822 * 2.5788620 * 1.2396852 * 3.4221457 1.3808651 * 12 CARB 3.2077331 2.4501218 * 4.5393999 1.2251707 * 2.7616212 * 13 OXYG 2.4806848 * 1.4096237 * 4.2981015 2.3125634 * 2.7110344 * 14 HYDR 3.2505212 3.8867840 2.3234178 * 3.7194436 0.9821225 * @@ -19258,7 +19259,7 @@ unset echo 6 CARB 1.4790822 * 3.2077331 2.4806848 * 3.2505212 2.1383257 * 7 CARB 2.5788620 * 2.4501218 * 1.4096237 * 3.8867840 3.3876658 8 OXYG 1.2396852 * 4.5393999 4.2981015 2.3234178 * 2.4134661 * - 9 OXYG 3.4221456 1.2251707 * 2.3125634 * 3.7194436 5.0688584 + 9 OXYG 3.4221457 1.2251707 * 2.3125634 * 3.7194436 5.0688584 10 OXYG 1.3808651 * 2.7616212 * 2.7110344 * 0.9821225 * 3.9450037 11 CARB 0.0000000 3.3925576 3.0606790 1.9328281 * 2.5781264 * 12 CARB 3.3925576 0.0000000 1.4069498 * 3.5145185 5.2630881 @@ -19323,11 +19324,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 5692.5 ( 94.9 MIN) - TOTAL WALL CLOCK TIME= 5692.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4229.6 ( 70.5 MIN) + TOTAL WALL CLOCK TIME= 4232.6 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 5692.6 ( 94.9 MIN) - TOTAL WALL CLOCK TIME= 5692.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4229.7 ( 70.5 MIN) + TOTAL WALL CLOCK TIME= 4232.6 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -19344,9 +19345,9 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1448200515 -648.1448200515 0.004347392 0.001221554 0.000000000 1.000000000 25812862 595096 + 1 0 0 -648.1448200515 -648.1448200515 0.004347392 0.001221555 0.000000000 1.000000000 25812862 595096 2 1 0 -648.1448504535 -0.0000304021 0.002061497 0.000770865 0.000000000 1.000000000 23814653 729122 - 3 2 0 -648.1448462826 0.0000041709 0.001172794 0.001236616 0.000000000 1.000000000 22474713 769386 + 3 2 0 -648.1448462827 0.0000041709 0.001172794 0.001236616 0.000000000 1.000000000 22474713 769386 4 3 0 -648.1448547407 -0.0000084581 0.000302170 0.000140462 0.000000000 1.000000000 21881596 785697 5 4 0 -648.1448550059 -0.0000002652 0.000047152 0.000029873 0.000000000 1.000000000 19976321 833942 DFT CODE IS SWITCHING BACK TO THE FINE GRID @@ -19363,25 +19364,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 95.8 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465143655 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3219046304 TOTAL ELECTRON NUMBER = 94.0001722389 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.75 TOTAL CPU TIME = 5834.3 ( 97.2 MIN) - TOTAL WALL CLOCK TIME= 5834.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.50 TOTAL CPU TIME = 4329.2 ( 72.2 MIN) + TOTAL WALL CLOCK TIME= 4332.1 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 5834.5 ( 97.2 MIN) - TOTAL WALL CLOCK TIME= 5834.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 4329.3 ( 72.2 MIN) + TOTAL WALL CLOCK TIME= 4332.3 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 5868.3 ( 97.8 MIN) - TOTAL WALL CLOCK TIME= 5868.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.02 TOTAL CPU TIME = 4359.4 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4362.3 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 5871.6 ( 97.9 MIN) - TOTAL WALL CLOCK TIME= 5871.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.96 TOTAL CPU TIME = 4362.3 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4365.3 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 32 ENERGY= -648.1465144 @@ -19500,27 +19501,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0891563473 -0.1918198768 0.3200430427 - CARBON 6.0 0.8076690361 2.0787976210 -0.6612788011 - CARBON 6.0 2.8386339774 0.9367492285 -0.0022246275 - CARBON 6.0 2.1946900957 2.0766246590 -0.5016613913 - CARBON 6.0 -3.6420369984 0.9502002401 -0.0849277606 - CARBON 6.0 0.6889254388 -0.2180517081 0.1551091100 - CARBON 6.0 0.0603548366 0.9456275686 -0.3332822213 - OXYGEN 8.0 0.6054722695 -2.4629661031 1.0151143374 - OXYGEN 8.0 -1.9198150684 1.0810737453 1.6475151695 - OXYGEN 8.0 -1.3198890589 -1.5652429560 0.2046335958 - CARBON 6.0 0.0254598488 -1.4922785682 0.5070544607 - CARBON 6.0 -2.2530828691 1.0200313012 0.4701084116 - OXYGEN 8.0 -1.3239455049 1.0279474083 -0.5862953059 - HYDROGEN 1.0 -1.6570319465 -2.4434408116 0.4868988022 - HYDROGEN 1.0 2.5640410123 -1.0868153743 0.7047246133 - HYDROGEN 1.0 0.2837078869 2.9487137789 -1.0391141441 - HYDROGEN 1.0 3.9148539688 0.9295842351 0.1313596506 - HYDROGEN 1.0 2.7680707408 2.9610407638 -0.7597074794 - HYDROGEN 1.0 -3.7525406907 0.0250946024 -0.6593982575 - HYDROGEN 1.0 -4.3649440046 0.9742958497 0.7308001355 - HYDROGEN 1.0 -3.8220675397 1.7863633576 -0.7682795304 + CARBON 6.0 2.0891563470 -0.1918198767 0.3200430427 + CARBON 6.0 0.8076690366 2.0787976211 -0.6612788020 + CARBON 6.0 2.8386339775 0.9367492282 -0.0022246281 + CARBON 6.0 2.1946900962 2.0766246586 -0.5016613925 + CARBON 6.0 -3.6420369983 0.9502002409 -0.0849277602 + CARBON 6.0 0.6889254386 -0.2180517075 0.1551091102 + CARBON 6.0 0.0603548367 0.9456275692 -0.3332822215 + OXYGEN 8.0 0.6054722683 -2.4629661012 1.0151143406 + OXYGEN 8.0 -1.9198150683 1.0810737413 1.6475151702 + OXYGEN 8.0 -1.3198890586 -1.5652429565 0.2046335929 + CARBON 6.0 0.0254598482 -1.4922785674 0.5070544613 + CARBON 6.0 -2.2530828689 1.0200313003 0.4701084121 + OXYGEN 8.0 -1.3239455049 1.0279474098 -0.5862953055 + HYDROGEN 1.0 -1.6570319463 -2.4434408121 0.4868987994 + HYDROGEN 1.0 2.5640410118 -1.0868153740 0.7047246138 + HYDROGEN 1.0 0.2837078877 2.9487137791 -1.0391141453 + HYDROGEN 1.0 3.9148539690 0.9295842344 0.1313596500 + HYDROGEN 1.0 2.7680707417 2.9610407631 -0.7597074811 + HYDROGEN 1.0 -3.7525406911 0.0250946040 -0.6593982585 + HYDROGEN 1.0 -4.3649440045 0.9742958497 0.7308001358 + HYDROGEN 1.0 -3.8220675390 1.7863633594 -0.7682795289 -------------------- @@ -19565,7 +19566,7 @@ unset echo 33 BEND 4 3 17 2.1005581 120.3531142 34 BEND 4 2 16 2.1194164 121.4336175 35 BEND 4 2 7 2.0984645 120.2331596 - 36 BEND 5 12 13 1.9119042 109.5440409 + 36 BEND 5 12 13 1.9119042 109.5440408 37 BEND 5 12 9 2.2279413 127.6516324 38 BEND 6 11 8 2.1678594 124.2091938 39 BEND 6 7 13 2.1509982 123.2431210 @@ -19578,46 +19579,46 @@ unset echo 46 BEND 9 12 13 2.1432207 122.7975008 47 BEND 11 10 14 1.8952150 108.5878220 48 BEND 12 5 19 1.9045681 109.1237156 - 49 BEND 12 5 21 1.9265404 110.3826330 + 49 BEND 12 5 21 1.9265404 110.3826331 50 BEND 12 5 20 1.9141995 109.6755522 51 BEND 19 5 21 1.8768804 107.5373243 52 BEND 19 5 20 1.9224347 110.1473926 - 53 BEND 20 5 21 1.9188950 109.9445859 + 53 BEND 20 5 21 1.9188950 109.9445860 54 TORSION 1 6 7 13 3.1004284 177.6414593 55 TORSION 1 3 4 18 -3.1378461 -179.7853407 - 56 TORSION 1 6 7 2 0.0168051 0.9628636 + 56 TORSION 1 6 7 2 0.0168051 0.9628637 57 TORSION 1 3 4 2 0.0103177 0.5911597 - 58 TORSION 1 6 11 10 -3.0204460 -173.0588070 - 59 TORSION 1 6 11 8 0.0965846 5.5338895 + 58 TORSION 1 6 11 10 -3.0204460 -173.0588068 + 59 TORSION 1 6 11 8 0.0965846 5.5338896 60 TORSION 2 7 6 11 -3.1132264 -178.3747341 61 TORSION 2 4 3 17 -3.1339412 -179.5616052 - 62 TORSION 2 7 13 12 -1.9845547 -113.7066106 + 62 TORSION 2 7 13 12 -1.9845547 -113.7066108 63 TORSION 3 1 6 7 -0.0139426 -0.7988529 - 64 TORSION 3 4 2 16 3.1344973 179.5934646 + 64 TORSION 3 4 2 16 3.1344973 179.5934645 65 TORSION 3 4 2 7 -0.0074461 -0.4266299 - 66 TORSION 3 1 6 11 3.1173241 178.6095136 + 66 TORSION 3 1 6 11 3.1173241 178.6095135 67 TORSION 4 2 7 13 -3.0941195 -177.2799908 68 TORSION 4 3 1 15 3.1379319 179.7902569 69 TORSION 4 2 7 6 -0.0063952 -0.3664207 70 TORSION 4 3 1 6 0.0005688 0.0325916 71 TORSION 5 12 13 7 -3.0226029 -173.1823897 72 TORSION 6 11 10 14 -3.1318205 -179.4400979 - 73 TORSION 6 7 13 12 1.2123453 69.4622669 + 73 TORSION 6 7 13 12 1.2123453 69.4622667 74 TORSION 6 7 2 16 3.1348574 179.6141003 75 TORSION 6 1 3 17 -3.1383667 -179.8151667 - 76 TORSION 7 6 11 10 0.1098075 6.2915085 - 77 TORSION 7 6 11 8 -3.0563472 -175.1157951 + 76 TORSION 7 6 11 10 0.1098075 6.2915087 + 77 TORSION 7 6 11 8 -3.0563472 -175.1157949 78 TORSION 7 2 4 18 3.1406806 179.9477454 79 TORSION 7 6 1 15 3.1317345 179.4351707 80 TORSION 7 13 12 9 0.1344215 7.7017827 81 TORSION 8 11 10 14 0.0332937 1.9075859 82 TORSION 9 12 5 19 -2.0940908 -119.9825652 - 83 TORSION 9 12 5 21 2.1300678 122.0438962 - 84 TORSION 9 12 5 20 0.0132221 0.7575725 + 83 TORSION 9 12 5 21 2.1300678 122.0438963 + 84 TORSION 9 12 5 20 0.0132221 0.7575726 85 TORSION 11 6 1 15 -0.0201841 -1.1564628 86 TORSION 11 6 7 13 -0.0296032 -1.6961384 - 87 TORSION 13 12 5 19 1.0638858 60.9561658 - 88 TORSION 13 12 5 21 -0.9951409 -57.0173728 + 87 TORSION 13 12 5 19 1.0638858 60.9561659 + 88 TORSION 13 12 5 21 -0.9951409 -57.0173727 89 TORSION 13 12 5 20 -3.1119866 -178.3036964 90 TORSION 13 7 2 16 0.0471331 2.7005302 91 TORSION 15 1 3 17 -0.0010036 -0.0575013 @@ -19640,8 +19641,8 @@ unset echo 9 OXYG 4.4107020 3.7101418 5.0383835 4.7475503 2.4463309 * 10 OXYG 3.6771186 4.3075909 4.8575785 5.1102171 3.4356471 11 CARB 2.4464279 * 3.8378951 3.7514650 4.2965262 4.4459733 - 12 CARB 4.5106701 3.4306305 5.1142560 4.6736934 1.4973761 * - 13 OXYG 3.7361137 2.3777488 * 4.2043458 3.6725582 2.3729649 * + 12 CARB 4.5106700 3.4306305 5.1142560 4.6736934 1.4973761 * + 13 OXYG 3.7361137 2.3777488 * 4.2043458 3.6725581 2.3729649 * 14 HYDR 4.3739644 5.2767133 5.6458780 6.0202995 3.9729121 15 HYDR 1.0837492 * 3.8693557 2.1610165 * 3.4057510 6.5793911 16 HYDR 3.8690960 1.0835354 * 3.4133251 2.1682361 * 4.5073275 @@ -19677,10 +19678,10 @@ unset echo 11 CARB 12 CARB 13 OXYG 14 HYDR 15 HYDR - 1 CARB 2.4464279 * 4.5106701 3.7361137 4.3739644 1.0837492 * + 1 CARB 2.4464279 * 4.5106700 3.7361137 4.3739644 1.0837492 * 2 CARB 3.8378951 3.4306305 2.3777488 * 5.2767133 3.8693557 3 CARB 3.7514650 5.1142560 4.2043458 5.6458780 2.1610165 * - 4 CARB 4.2965262 4.6736934 3.6725582 6.0202995 3.4057510 + 4 CARB 4.2965262 4.6736934 3.6725581 6.0202995 3.4057510 5 CARB 4.4459733 1.4973761 * 2.3729649 * 3.9729121 6.5793911 6 CARB 1.4790897 * 3.2074113 2.4806942 * 3.2505318 2.1384307 * 7 CARB 2.5789086 * 2.4500952 * 1.4096381 * 3.8868881 3.3877318 @@ -19750,11 +19751,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 5871.6 ( 97.9 MIN) - TOTAL WALL CLOCK TIME= 5871.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4362.4 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4365.3 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 5871.6 ( 97.9 MIN) - TOTAL WALL CLOCK TIME= 5872.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4362.4 ( 72.7 MIN) + TOTAL WALL CLOCK TIME= 4365.3 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -19773,7 +19774,7 @@ unset echo * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -648.1448208367 -648.1448208367 0.004420189 0.001211773 0.000000000 1.000000000 25814099 595073 2 1 0 -648.1448515055 -0.0000306688 0.002030881 0.000747294 0.000000000 1.000000000 23817078 729003 - 3 2 0 -648.1448473308 0.0000041746 0.001152167 0.001218162 0.000000000 1.000000000 22465354 769582 + 3 2 0 -648.1448473309 0.0000041746 0.001152167 0.001218162 0.000000000 1.000000000 22465354 769582 4 3 0 -648.1448556221 -0.0000082912 0.000300684 0.000139856 0.000000000 1.000000000 21876786 785820 5 4 0 -648.1448558806 -0.0000002585 0.000047343 0.000030310 0.000000000 1.000000000 19961158 834330 DFT CODE IS SWITCHING BACK TO THE FINE GRID @@ -19790,25 +19791,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 95.7 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465147754 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3219340812 TOTAL ELECTRON NUMBER = 94.0001697066 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.77 TOTAL CPU TIME = 6013.4 ( 100.2 MIN) - TOTAL WALL CLOCK TIME= 6013.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.39 TOTAL CPU TIME = 4461.7 ( 74.4 MIN) + TOTAL WALL CLOCK TIME= 4464.8 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 6013.6 ( 100.2 MIN) - TOTAL WALL CLOCK TIME= 6013.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4461.9 ( 74.4 MIN) + TOTAL WALL CLOCK TIME= 4465.0 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 6047.4 ( 100.8 MIN) - TOTAL WALL CLOCK TIME= 6047.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 29.93 TOTAL CPU TIME = 4491.9 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4494.9 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 6050.7 ( 100.8 MIN) - TOTAL WALL CLOCK TIME= 6051.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 4494.8 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4497.9 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 33 ENERGY= -648.1465148 @@ -19927,27 +19928,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890693472 -0.1919125014 0.3198350859 - CARBON 6.0 0.8078569580 2.0788592684 -0.6612965227 - CARBON 6.0 2.8387430989 0.9366324549 -0.0023695398 - CARBON 6.0 2.1949718866 2.0764966751 -0.5018009704 - CARBON 6.0 -3.6419479728 0.9493668597 -0.0848472116 - CARBON 6.0 0.6888568312 -0.2178862095 0.1553037631 - CARBON 6.0 0.0603914327 0.9459183643 -0.3331763309 - OXYGEN 8.0 0.6051539352 -2.4627978369 1.0152553044 - OXYGEN 8.0 -1.9198746317 1.0809894497 1.6476111131 - OXYGEN 8.0 -1.3199387820 -1.5650376288 0.2042357880 - CARBON 6.0 0.0252471421 -1.4920158874 0.5072677530 - CARBON 6.0 -2.2530271496 1.0197997925 0.4701623253 - OXYGEN 8.0 -1.3238753138 1.0283607787 -0.5861314494 - HYDROGEN 1.0 -1.6569983305 -2.4435431906 0.4855949754 - HYDROGEN 1.0 2.5639432147 -1.0868196265 0.7047461009 - HYDROGEN 1.0 0.2842211503 2.9488127640 -1.0394966282 - HYDROGEN 1.0 3.9149371026 0.9290588757 0.1313946048 - HYDROGEN 1.0 2.7682075749 2.9609582575 -0.7600129166 - HYDROGEN 1.0 -3.7525792667 0.0232601465 -0.6577009124 - HYDROGEN 1.0 -4.3648853771 0.9750564471 0.7308053335 - HYDROGEN 1.0 -3.8217498005 1.7843027413 -0.7697384068 + CARBON 6.0 2.0890693472 -0.1919125015 0.3198350859 + CARBON 6.0 0.8078569577 2.0788592683 -0.6612965225 + CARBON 6.0 2.8387430988 0.9366324551 -0.0023695394 + CARBON 6.0 2.1949718863 2.0764966753 -0.5018009698 + CARBON 6.0 -3.6419479728 0.9493668591 -0.0848472113 + CARBON 6.0 0.6888568313 -0.2178862098 0.1553037629 + CARBON 6.0 0.0603914326 0.9459183640 -0.3331763310 + OXYGEN 8.0 0.6051539352 -2.4627978373 1.0152553037 + OXYGEN 8.0 -1.9198746314 1.0809894517 1.6476111129 + OXYGEN 8.0 -1.3199387821 -1.5650376288 0.2042357882 + CARBON 6.0 0.0252471422 -1.4920158876 0.5072677526 + CARBON 6.0 -2.2530271494 1.0197997929 0.4701623253 + OXYGEN 8.0 -1.3238753138 1.0283607779 -0.5861314495 + HYDROGEN 1.0 -1.6569983306 -2.4435431906 0.4855949756 + HYDROGEN 1.0 2.5639432149 -1.0868196265 0.7047461009 + HYDROGEN 1.0 0.2842211501 2.9488127639 -1.0394966279 + HYDROGEN 1.0 3.9149371025 0.9290588761 0.1313946053 + HYDROGEN 1.0 2.7682075744 2.9609582579 -0.7600129158 + HYDROGEN 1.0 -3.7525792664 0.0232601453 -0.6577009112 + HYDROGEN 1.0 -4.3648853769 0.9750564470 0.7308053339 + HYDROGEN 1.0 -3.8217498009 1.7843027399 -0.7697384073 -------------------- @@ -19978,11 +19979,11 @@ unset echo 19 STRETCH 10 14 1.8559227 0.9821121 20 STRETCH 10 11 2.6093864 1.3808279 21 STRETCH 12 13 2.6585113 1.4068237 - 22 BEND 1 3 17 2.0943866 119.9995109 + 22 BEND 1 3 17 2.0943866 119.9995108 23 BEND 1 3 4 2.0879307 119.6296161 24 BEND 1 6 11 2.0193090 115.6978819 25 BEND 1 6 7 2.0576281 117.8934033 - 26 BEND 2 7 13 2.0219926 115.8516398 + 26 BEND 2 7 13 2.0219926 115.8516399 27 BEND 2 4 3 2.0927236 119.9042319 28 BEND 2 7 6 2.1088868 120.8303115 29 BEND 2 4 18 2.0900553 119.7513499 @@ -20018,18 +20019,18 @@ unset echo 59 TORSION 1 6 11 8 0.0968110 5.5468618 60 TORSION 2 7 6 11 -3.1131017 -178.3675873 61 TORSION 2 4 3 17 -3.1337533 -179.5508388 - 62 TORSION 2 7 13 12 -1.9852891 -113.7486891 + 62 TORSION 2 7 13 12 -1.9852891 -113.7486890 63 TORSION 3 1 6 7 -0.0135026 -0.7736394 64 TORSION 3 4 2 16 3.1348797 179.6153757 65 TORSION 3 4 2 7 -0.0074433 -0.4264669 66 TORSION 3 1 6 11 3.1174405 178.6161840 67 TORSION 4 2 7 13 -3.0940480 -177.2758943 68 TORSION 4 3 1 15 3.1381818 179.8045703 - 69 TORSION 4 2 7 6 -0.0063732 -0.3651556 + 69 TORSION 4 2 7 6 -0.0063732 -0.3651557 70 TORSION 4 3 1 6 0.0001458 0.0083538 71 TORSION 5 12 13 7 -3.0219558 -173.1453156 72 TORSION 6 11 10 14 -3.1329661 -179.5057321 - 73 TORSION 6 7 13 12 1.2116615 69.4230881 + 73 TORSION 6 7 13 12 1.2116615 69.4230882 74 TORSION 6 7 2 16 3.1345114 179.5942745 75 TORSION 6 1 3 17 -3.1387843 -179.8390922 76 TORSION 7 6 11 10 0.1103082 6.3201936 @@ -20042,7 +20043,7 @@ unset echo 83 TORSION 9 12 5 21 2.1320258 122.1560822 84 TORSION 9 12 5 20 0.0150779 0.8638990 85 TORSION 11 6 1 15 -0.0207169 -1.1869936 - 86 TORSION 11 6 7 13 -0.0295284 -1.6918516 + 86 TORSION 11 6 7 13 -0.0295284 -1.6918517 87 TORSION 13 12 5 19 1.0659446 61.0741256 88 TORSION 13 12 5 21 -0.9929998 -56.8946996 89 TORSION 13 12 5 20 -3.1099478 -178.1868828 @@ -20177,11 +20178,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 6050.7 ( 100.8 MIN) - TOTAL WALL CLOCK TIME= 6051.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4494.9 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4497.9 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 6050.7 ( 100.8 MIN) - TOTAL WALL CLOCK TIME= 6051.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4494.9 ( 74.9 MIN) + TOTAL WALL CLOCK TIME= 4497.9 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -20204,7 +20205,7 @@ unset echo 4 3 0 -648.1448557681 -0.0000081359 0.000298520 0.000138300 0.000000000 1.000000000 21867931 786039 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 5 4 0 -648.1464816372 -0.0016258691 0.004343112 0.001239333 25814932 595079 + 5 4 0 -648.1464816372 -0.0016258692 0.004343112 0.001239333 25814932 595079 6 5 0 -648.1465109710 -0.0000293338 0.001997444 0.000681016 23810629 729395 7 6 0 -648.1465076953 0.0000032757 0.000987000 0.001090328 22432939 770654 8 7 0 -648.1465148530 -0.0000071578 0.000322500 0.000156489 21858994 786270 @@ -20216,25 +20217,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 133.6 SECONDS ( 11.1 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 93.5 SECONDS ( 7.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465151534 AFTER 12 ITERATIONS - DFT EXCHANGE + CORRELATION ENERGY = -69.3219903423 + DFT EXCHANGE + CORRELATION ENERGY = -69.3219903424 TOTAL ELECTRON NUMBER = 94.0001665319 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 139.01 TOTAL CPU TIME = 6189.8 ( 103.2 MIN) - TOTAL WALL CLOCK TIME= 6190.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 97.22 TOTAL CPU TIME = 4592.1 ( 76.5 MIN) + TOTAL WALL CLOCK TIME= 4595.2 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 6189.9 ( 103.2 MIN) - TOTAL WALL CLOCK TIME= 6190.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4592.3 ( 76.5 MIN) + TOTAL WALL CLOCK TIME= 4595.4 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 6223.7 ( 103.7 MIN) - TOTAL WALL CLOCK TIME= 6224.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 29.90 TOTAL CPU TIME = 4622.2 ( 77.0 MIN) + TOTAL WALL CLOCK TIME= 4625.4 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 6227.0 ( 103.8 MIN) - TOTAL WALL CLOCK TIME= 6227.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.95 TOTAL CPU TIME = 4625.1 ( 77.1 MIN) + TOTAL WALL CLOCK TIME= 4628.3 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 34 ENERGY= -648.1465152 @@ -20353,27 +20354,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0890014325 -0.1919160886 0.3197869882 - CARBON 6.0 0.8080107732 2.0788676981 -0.6613228299 - CARBON 6.0 2.8388528888 0.9365855946 -0.0024328407 - CARBON 6.0 2.1952132037 2.0763835107 -0.5018916682 - CARBON 6.0 -3.6418830324 0.9487549257 -0.0848015325 - CARBON 6.0 0.6888173974 -0.2177633322 0.1554524799 - CARBON 6.0 0.0603854839 0.9461291559 -0.3331387353 - OXYGEN 8.0 0.6049540108 -2.4627508843 1.0151865147 - OXYGEN 8.0 -1.9199491894 1.0809515929 1.6476660277 - OXYGEN 8.0 -1.3200229405 -1.5647987932 0.2041732910 - CARBON 6.0 0.0251391837 -1.4918657874 0.5072818900 - CARBON 6.0 -2.2530044753 1.0195870072 0.4701862847 - OXYGEN 8.0 -1.3238212677 1.0286678704 -0.5860228293 - HYDROGEN 1.0 -1.6569788537 -2.4435833023 0.4848015205 - HYDROGEN 1.0 2.5637426133 -1.0868381073 0.7048456626 - HYDROGEN 1.0 0.2846636910 2.9488490965 -1.0398661428 - HYDROGEN 1.0 3.9150172442 0.9285641589 0.1315432767 - HYDROGEN 1.0 2.7681346079 2.9609860910 -0.7603225480 - HYDROGEN 1.0 -3.7528644247 0.0215790277 -0.6558861796 - HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672581 - HYDROGEN 1.0 -3.8213474937 1.7824220989 -0.7712988243 + CARBON 6.0 2.0890014325 -0.1919160886 0.3197869883 + CARBON 6.0 0.8080107729 2.0788676980 -0.6613228296 + CARBON 6.0 2.8388528887 0.9365855947 -0.0024328403 + CARBON 6.0 2.1952132035 2.0763835108 -0.5018916676 + CARBON 6.0 -3.6418830324 0.9487549252 -0.0848015326 + CARBON 6.0 0.6888173974 -0.2177633325 0.1554524798 + CARBON 6.0 0.0603854838 0.9461291557 -0.3331387353 + OXYGEN 8.0 0.6049540114 -2.4627508851 1.0151865132 + OXYGEN 8.0 -1.9199491893 1.0809515949 1.6476660274 + OXYGEN 8.0 -1.3200229407 -1.5647987931 0.2041732923 + CARBON 6.0 0.0251391840 -1.4918657879 0.5072818897 + CARBON 6.0 -2.2530044753 1.0195870077 0.4701862845 + OXYGEN 8.0 -1.3238212677 1.0286678699 -0.5860228295 + HYDROGEN 1.0 -1.6569788537 -2.4435833024 0.4848015215 + HYDROGEN 1.0 2.5637426135 -1.0868381073 0.7048456626 + HYDROGEN 1.0 0.2846636908 2.9488490965 -1.0398661425 + HYDROGEN 1.0 3.9150172441 0.9285641591 0.1315432773 + HYDROGEN 1.0 2.7681346075 2.9609860914 -0.7603225472 + HYDROGEN 1.0 -3.7528644244 0.0215790267 -0.6558861788 + HYDROGEN 1.0 -4.3648577660 0.9762061003 0.7307672580 + HYDROGEN 1.0 -3.8213474940 1.7824220978 -0.7712988251 -------------------- @@ -20440,8 +20441,8 @@ unset echo 55 TORSION 1 3 4 18 -3.1376056 -179.7715597 56 TORSION 1 6 7 2 0.0164468 0.9423318 57 TORSION 1 3 4 2 0.0106147 0.6081764 - 58 TORSION 1 6 11 10 -3.0193764 -172.9975234 - 59 TORSION 1 6 11 8 0.0969756 5.5562947 + 58 TORSION 1 6 11 10 -3.0193764 -172.9975235 + 59 TORSION 1 6 11 8 0.0969756 5.5562946 60 TORSION 2 7 6 11 -3.1128812 -178.3549524 61 TORSION 2 4 3 17 -3.1336120 -179.5427397 62 TORSION 2 7 13 12 -1.9858597 -113.7813798 @@ -20455,14 +20456,14 @@ unset echo 70 TORSION 4 3 1 6 -0.0000502 -0.0028768 71 TORSION 5 12 13 7 -3.0214938 -173.1188417 72 TORSION 6 11 10 14 -3.1337422 -179.5502020 - 73 TORSION 6 7 13 12 1.2110732 69.3893812 + 73 TORSION 6 7 13 12 1.2110732 69.3893813 74 TORSION 6 7 2 16 3.1342116 179.5770969 75 TORSION 6 1 3 17 -3.1390199 -179.8525923 - 76 TORSION 7 6 11 10 0.1101864 6.3132169 - 77 TORSION 7 6 11 8 -3.0566469 -175.1329650 - 78 TORSION 7 2 4 18 3.1407113 179.9495037 - 79 TORSION 7 6 1 15 3.1314359 179.4180589 - 80 TORSION 7 13 12 9 0.1359590 7.7898744 + 76 TORSION 7 6 11 10 0.1101864 6.3132168 + 77 TORSION 7 6 11 8 -3.0566469 -175.1329651 + 78 TORSION 7 2 4 18 3.1407113 179.9495038 + 79 TORSION 7 6 1 15 3.1314359 179.4180590 + 80 TORSION 7 13 12 9 0.1359590 7.7898745 81 TORSION 8 11 10 14 0.0320209 1.8346603 82 TORSION 9 12 5 19 -2.0902296 -119.7613360 83 TORSION 9 12 5 21 2.1339847 122.2683163 @@ -20540,8 +20541,8 @@ unset echo 8 OXYG 1.2396654 * 4.5378000 4.2981450 2.3233631 * 2.4137730 * 9 OXYG 3.4209990 1.2252143 * 2.3124593 * 3.7207195 5.0686995 10 OXYG 1.3808169 * 2.7604832 * 2.7111794 * 0.9821170 * 3.9449657 - 11 CARB 0.0000000 3.3909747 3.0607351 1.9328199 * 2.5782913 * - 12 CARB 3.3909747 0.0000000 1.4067841 * 3.5141156 5.2624276 + 11 CARB 0.0000000 3.3909748 3.0607351 1.9328199 * 2.5782913 * + 12 CARB 3.3909748 0.0000000 1.4067841 * 3.5141156 5.2624276 13 OXYG 3.0607351 1.4067841 * 0.0000000 3.6488611 4.6102993 14 HYDR 1.9328199 * 3.5141156 3.6488611 0.0000000 4.4388812 15 HYDR 2.5782913 * 5.2624276 4.6102993 4.4388812 0.0000000 @@ -20603,11 +20604,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 6227.0 ( 103.8 MIN) - TOTAL WALL CLOCK TIME= 6227.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4625.2 ( 77.1 MIN) + TOTAL WALL CLOCK TIME= 4628.3 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 6227.1 ( 103.8 MIN) - TOTAL WALL CLOCK TIME= 6227.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 4625.2 ( 77.1 MIN) + TOTAL WALL CLOCK TIME= 4628.4 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -20624,13 +20625,13 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * - 1 0 0 -648.1448207765 -648.1448207765 0.004444686 0.001211866 0.000000000 1.000000000 25815717 595043 + 1 0 0 -648.1448207765 -648.1448207765 0.004444685 0.001211866 0.000000000 1.000000000 25815717 595043 2 1 0 -648.1448512344 -0.0000304580 0.002001997 0.000728881 0.000000000 1.000000000 23821049 728886 3 2 0 -648.1448470857 0.0000041487 0.001135397 0.001199943 0.000000000 1.000000000 22456692 769815 4 3 0 -648.1448551918 -0.0000081061 0.000298276 0.000137721 0.000000000 1.000000000 21868415 786055 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * - 5 4 0 -648.1464820126 -0.0016268208 0.004347677 0.001239567 25815613 595061 + 5 4 0 -648.1464820126 -0.0016268208 0.004347676 0.001239567 25815613 595061 6 5 0 -648.1465113286 -0.0000293159 0.001997431 0.000681299 23811210 729398 7 6 0 -648.1465080630 0.0000032656 0.000986413 0.001088990 22433960 770637 8 7 0 -648.1465152167 -0.0000071537 0.000322680 0.000156456 21860444 786235 @@ -20642,25 +20643,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 133.6 SECONDS ( 11.1 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 94.1 SECONDS ( 7.8 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.6, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465155177 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3220318031 TOTAL ELECTRON NUMBER = 94.0001628639 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 139.01 TOTAL CPU TIME = 6366.1 ( 106.1 MIN) - TOTAL WALL CLOCK TIME= 6366.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 97.78 TOTAL CPU TIME = 4723.0 ( 78.7 MIN) + TOTAL WALL CLOCK TIME= 4726.2 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 6366.3 ( 106.1 MIN) - TOTAL WALL CLOCK TIME= 6366.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 4723.1 ( 78.7 MIN) + TOTAL WALL CLOCK TIME= 4726.4 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 6400.1 ( 106.7 MIN) - TOTAL WALL CLOCK TIME= 6400.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.11 TOTAL CPU TIME = 4753.2 ( 79.2 MIN) + TOTAL WALL CLOCK TIME= 4756.6 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.29 TOTAL CPU TIME = 6403.4 ( 106.7 MIN) - TOTAL WALL CLOCK TIME= 6403.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.95 TOTAL CPU TIME = 4756.2 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 35 ENERGY= -648.1465155 @@ -20779,27 +20780,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0889497893 -0.1918667644 0.3198608481 - CARBON 6.0 0.8081631981 2.0788778323 -0.6613366802 - CARBON 6.0 2.8389625307 0.9365396918 -0.0024665747 - CARBON 6.0 2.1954247925 2.0762844645 -0.5019489108 - CARBON 6.0 -3.6418402273 0.9483005700 -0.0847903163 - CARBON 6.0 0.6887871989 -0.2176572572 0.1555274244 - CARBON 6.0 0.0603639126 0.9462904833 -0.3331596643 - OXYGEN 8.0 0.6048331305 -2.4627281860 1.0150429159 - OXYGEN 8.0 -1.9200182376 1.0808062665 1.6476912361 - OXYGEN 8.0 -1.3201558755 -1.5645181739 0.2043549577 - CARBON 6.0 0.0251002597 -1.4917840315 0.5071261193 - CARBON 6.0 -2.2530126894 1.0193569383 0.4701980608 - OXYGEN 8.0 -1.3237773796 1.0289727278 -0.5859729089 - HYDROGEN 1.0 -1.6569770864 -2.4435146094 0.4844690733 - HYDROGEN 1.0 2.5634511819 -1.0869080239 0.7049596126 - HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631492 - HYDROGEN 1.0 3.9151054623 0.9281230650 0.1316597803 - HYDROGEN 1.0 2.7680288880 2.9610339321 -0.7605874403 - HYDROGEN 1.0 -3.7534175428 0.0198335431 -0.6536993377 - HYDROGEN 1.0 -4.3648829719 0.9779350686 0.7306550128 - HYDROGEN 1.0 -3.8207595763 1.7804754666 -0.7731995036 + CARBON 6.0 2.0889497894 -0.1918667646 0.3198608480 + CARBON 6.0 0.8081631980 2.0788778322 -0.6613366798 + CARBON 6.0 2.8389625308 0.9365396918 -0.0024665746 + CARBON 6.0 2.1954247925 2.0762844646 -0.5019489105 + CARBON 6.0 -3.6418402273 0.9483005695 -0.0847903170 + CARBON 6.0 0.6887871991 -0.2176572573 0.1555274244 + CARBON 6.0 0.0603639126 0.9462904832 -0.3331596641 + OXYGEN 8.0 0.6048331313 -2.4627281871 1.0150429137 + OXYGEN 8.0 -1.9200182384 1.0808062679 1.6476912358 + OXYGEN 8.0 -1.3201558759 -1.5645181731 0.2043549602 + CARBON 6.0 0.0251002600 -1.4917840317 0.5071261192 + CARBON 6.0 -2.2530126898 1.0193569385 0.4701980605 + OXYGEN 8.0 -1.3237773795 1.0289727276 -0.5859729089 + HYDROGEN 1.0 -1.6569770866 -2.4435146088 0.4844690755 + HYDROGEN 1.0 2.5634511822 -1.0869080241 0.7049596122 + HYDROGEN 1.0 0.2850319849 2.9488708603 -1.0401631487 + HYDROGEN 1.0 3.9151054625 0.9281230649 0.1316597803 + HYDROGEN 1.0 2.7680288879 2.9610339323 -0.7605874398 + HYDROGEN 1.0 -3.7534175423 0.0198335424 -0.6536993382 + HYDROGEN 1.0 -4.3648829722 0.9779350681 0.7306550118 + HYDROGEN 1.0 -3.8207595764 1.7804754659 -0.7731995047 -------------------- @@ -20862,12 +20863,12 @@ unset echo 51 BEND 19 5 21 1.8768475 107.5354388 52 BEND 19 5 20 1.9221762 110.1325829 53 BEND 20 5 21 1.9190828 109.9553423 - 54 TORSION 1 6 7 13 3.1001239 177.6240158 + 54 TORSION 1 6 7 13 3.1001239 177.6240157 55 TORSION 1 3 4 18 -3.1376169 -179.7722049 56 TORSION 1 6 7 2 0.0164271 0.9412028 57 TORSION 1 3 4 2 0.0106015 0.6074234 - 58 TORSION 1 6 11 10 -3.0196797 -173.0149035 - 59 TORSION 1 6 11 8 0.0971679 5.5673093 + 58 TORSION 1 6 11 10 -3.0196797 -173.0149037 + 59 TORSION 1 6 11 8 0.0971679 5.5673091 60 TORSION 2 7 6 11 -3.1126342 -178.3408054 61 TORSION 2 4 3 17 -3.1335358 -179.5383770 62 TORSION 2 7 13 12 -1.9863910 -113.8118220 @@ -20875,7 +20876,7 @@ unset echo 64 TORSION 3 4 2 16 3.1354665 179.6489944 65 TORSION 3 4 2 7 -0.0075258 -0.4311963 66 TORSION 3 1 6 11 3.1170442 178.5934784 - 67 TORSION 4 2 7 13 -3.0940512 -177.2760737 + 67 TORSION 4 2 7 13 -3.0940512 -177.2760736 68 TORSION 4 3 1 15 3.1382673 179.8094696 69 TORSION 4 2 7 6 -0.0062636 -0.3588785 70 TORSION 4 3 1 6 0.0000208 0.0011920 @@ -20884,22 +20885,22 @@ unset echo 73 TORSION 6 7 13 12 1.2104538 69.3538933 74 TORSION 6 7 2 16 3.1339716 179.5633471 75 TORSION 6 1 3 17 -3.1390387 -179.8536706 - 76 TORSION 7 6 11 10 0.1096217 6.2808580 - 77 TORSION 7 6 11 8 -3.0567161 -175.1369292 + 76 TORSION 7 6 11 10 0.1096216 6.2808578 + 77 TORSION 7 6 11 8 -3.0567161 -175.1369293 78 TORSION 7 2 4 18 3.1406468 179.9458045 - 79 TORSION 7 6 1 15 3.1314684 179.4199216 + 79 TORSION 7 6 1 15 3.1314684 179.4199217 80 TORSION 7 13 12 9 0.1366394 7.8288612 81 TORSION 8 11 10 14 0.0311326 1.7837667 82 TORSION 9 12 5 19 -2.0877182 -119.6174429 83 TORSION 9 12 5 21 2.1363815 122.4056440 84 TORSION 9 12 5 20 0.0191286 1.0959860 - 85 TORSION 11 6 1 15 -0.0213173 -1.2213931 + 85 TORSION 11 6 1 15 -0.0213173 -1.2213930 86 TORSION 11 6 7 13 -0.0289374 -1.6579924 87 TORSION 13 12 5 19 1.0710305 61.3655280 - 88 TORSION 13 12 5 21 -0.9880551 -56.6113851 + 88 TORSION 13 12 5 21 -0.9880551 -56.6113852 89 TORSION 13 12 5 20 -3.1053080 -177.9210431 90 TORSION 13 7 2 16 0.0461841 2.6461520 - 91 TORSION 15 1 3 17 -0.0007923 -0.0453929 + 91 TORSION 15 1 3 17 -0.0007923 -0.0453930 92 TORSION 16 2 4 18 0.0004537 0.0259952 93 TORSION 17 3 4 18 0.0014311 0.0819947 @@ -20948,7 +20949,7 @@ unset echo 14 HYDR 3.2504236 3.8869725 2.3232872 * 3.7206336 0.9821136 * 15 HYDR 2.1381856 * 3.3877771 2.4135487 * 5.0684540 3.9447586 16 HYDR 3.4087526 2.1355697 * 5.7975468 3.9467041 4.9493569 - 17 HYDR 3.4238154 3.8827078 4.8203880 6.0307820 5.7988366 + 17 HYDR 3.4238154 3.8827078 4.8203880 6.0307821 5.7988366 18 HYDR 3.9072484 3.4019605 6.1032348 5.5957884 6.1745437 19 HYDR 4.5215520 3.9377655 5.2860347 3.1278451 3.0277368 20 HYDR 5.2249206 4.5514298 6.0512080 2.6132167 * 4.0014277 @@ -20988,7 +20989,7 @@ unset echo 6 CARB 3.4087526 3.4238154 3.9072484 4.5215520 5.2249206 7 CARB 2.1355697 * 3.8827078 3.4019605 3.9377655 4.5514298 8 OXYG 5.7975468 4.8203880 6.1032348 5.2860347 6.0512080 - 9 OXYG 3.9467041 6.0307820 5.5957884 3.1278451 2.6132167 * + 9 OXYG 3.9467041 6.0307821 5.5957884 3.1278451 2.6132167 * 10 OXYG 4.9493569 5.7988366 6.1745437 3.0277368 4.0014277 11 CARB 4.7096799 4.5966364 5.3812957 4.2319854 5.0419669 12 CARB 3.5278727 6.1780752 5.5223003 2.1244781 * 2.1282739 * @@ -21029,11 +21030,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 6403.4 ( 106.7 MIN) - TOTAL WALL CLOCK TIME= 6403.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4756.2 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 6403.4 ( 106.7 MIN) - TOTAL WALL CLOCK TIME= 6403.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4756.2 ( 79.3 MIN) + TOTAL WALL CLOCK TIME= 4759.6 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -21053,7 +21054,7 @@ unset echo 1 0 0 -648.1448186851 -648.1448186851 0.004410602 0.001213023 0.000000000 1.000000000 25816000 595050 2 1 0 -648.1448494297 -0.0000307446 0.002017733 0.000737355 0.000000000 1.000000000 23823157 728792 3 2 0 -648.1448452160 0.0000042137 0.001147959 0.001210710 0.000000000 1.000000000 22462642 769626 - 4 3 0 -648.1448534442 -0.0000082282 0.000298843 0.000137438 0.000000000 1.000000000 21874214 785916 + 4 3 0 -648.1448534442 -0.0000082283 0.000298843 0.000137438 0.000000000 1.000000000 21874214 785916 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -648.1464824459 -0.0016290016 0.004353219 0.001239753 25815924 595060 @@ -21068,25 +21069,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 133.6 SECONDS ( 11.1 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 94.2 SECONDS ( 7.9 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465159384 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3220519398 TOTAL ELECTRON NUMBER = 94.0001581178 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 139.04 TOTAL CPU TIME = 6542.4 ( 109.0 MIN) - TOTAL WALL CLOCK TIME= 6542.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 97.92 TOTAL CPU TIME = 4854.2 ( 80.9 MIN) + TOTAL WALL CLOCK TIME= 4857.7 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 6542.6 ( 109.0 MIN) - TOTAL WALL CLOCK TIME= 6543.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4854.4 ( 80.9 MIN) + TOTAL WALL CLOCK TIME= 4857.9 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 6576.4 ( 109.6 MIN) - TOTAL WALL CLOCK TIME= 6576.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.20 TOTAL CPU TIME = 4884.6 ( 81.4 MIN) + TOTAL WALL CLOCK TIME= 4888.1 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 6579.7 ( 109.7 MIN) - TOTAL WALL CLOCK TIME= 6580.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 4887.5 ( 81.5 MIN) + TOTAL WALL CLOCK TIME= 4891.0 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 36 ENERGY= -648.1465159 @@ -21205,27 +21206,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0889132617 -0.1917649526 0.3200617993 - CARBON 6.0 0.8083163522 2.0789338187 -0.6613502998 - CARBON 6.0 2.8390514011 0.9364781000 -0.0024941704 - CARBON 6.0 2.1955833204 2.0762283355 -0.5019972785 - CARBON 6.0 -3.6418029404 0.9480102006 -0.0847814019 - CARBON 6.0 0.6887535655 -0.2175530978 0.1555076079 - CARBON 6.0 0.0603602919 0.9464071213 -0.3332464970 - OXYGEN 8.0 0.6047041084 -2.4626579602 1.0149704204 - OXYGEN 8.0 -1.9200083175 1.0804103573 1.6477018167 - OXYGEN 8.0 -1.3203340937 -1.5642439712 0.2046305132 - CARBON 6.0 0.0250867113 -1.4917411816 0.5068396040 - CARBON 6.0 -2.2530154618 1.0191079689 0.4702167614 - OXYGEN 8.0 -1.3237378542 1.0293081519 -0.5859968381 - HYDROGEN 1.0 -1.6570467639 -2.4433635484 0.4845240715 - HYDROGEN 1.0 2.5631413616 -1.0869933758 0.7050741618 - HYDROGEN 1.0 0.2852711382 2.9489056809 -1.0403534391 - HYDROGEN 1.0 3.9151928717 0.9278586727 0.1316363020 - HYDROGEN 1.0 2.7680533515 2.9610279433 -0.7607678734 - HYDROGEN 1.0 -3.7542396951 0.0179474529 -0.6509631377 - HYDROGEN 1.0 -4.3649340077 0.9803994706 0.7304990938 - HYDROGEN 1.0 -3.8199069726 1.7783660372 -0.7755394975 + CARBON 6.0 2.0889132615 -0.1917649523 0.3200617995 + CARBON 6.0 0.8083163524 2.0789338188 -0.6613503005 + CARBON 6.0 2.8390514011 0.9364781000 -0.0024941709 + CARBON 6.0 2.1955833205 2.0762283354 -0.5019972794 + CARBON 6.0 -3.6418029404 0.9480102025 -0.0847814013 + CARBON 6.0 0.6887535653 -0.2175530975 0.1555076079 + CARBON 6.0 0.0603602918 0.9464071217 -0.3332464973 + OXYGEN 8.0 0.6047041074 -2.4626579586 1.0149704238 + OXYGEN 8.0 -1.9200083167 1.0804103532 1.6477018170 + OXYGEN 8.0 -1.3203340932 -1.5642439720 0.2046305102 + CARBON 6.0 0.0250867110 -1.4917411810 0.5068396045 + CARBON 6.0 -2.2530154615 1.0191079680 0.4702167616 + OXYGEN 8.0 -1.3237378542 1.0293081529 -0.5859968380 + HYDROGEN 1.0 -1.6570467636 -2.4433635489 0.4845240688 + HYDROGEN 1.0 2.5631413612 -1.0869933754 0.7050741624 + HYDROGEN 1.0 0.2852711384 2.9489056810 -1.0403534400 + HYDROGEN 1.0 3.9151928717 0.9278586726 0.1316363015 + HYDROGEN 1.0 2.7680533518 2.9610279429 -0.7607678749 + HYDROGEN 1.0 -3.7542396967 0.0179474560 -0.6509631388 + HYDROGEN 1.0 -4.3649340075 0.9803994718 0.7304990946 + HYDROGEN 1.0 -3.8199069717 1.7783660405 -0.7755394953 -------------------- @@ -21273,7 +21274,7 @@ unset echo 36 BEND 5 12 13 1.9121193 109.5563682 37 BEND 5 12 9 2.2277642 127.6414839 38 BEND 6 11 8 2.1679619 124.2150642 - 39 BEND 6 7 13 2.1511419 123.2513524 + 39 BEND 6 7 13 2.1511419 123.2513525 40 BEND 6 1 15 2.0497602 117.4426072 41 BEND 6 11 10 2.0157982 115.4967318 42 BEND 7 13 12 2.1101771 120.9042399 @@ -21292,33 +21293,33 @@ unset echo 55 TORSION 1 3 4 18 -3.1377544 -179.7800855 56 TORSION 1 6 7 2 0.0165166 0.9463288 57 TORSION 1 3 4 2 0.0104473 0.5985867 - 58 TORSION 1 6 11 10 -3.0203453 -173.0530365 - 59 TORSION 1 6 11 8 0.0974400 5.5829013 + 58 TORSION 1 6 11 10 -3.0203453 -173.0530363 + 59 TORSION 1 6 11 8 0.0974400 5.5829014 60 TORSION 2 7 6 11 -3.1124255 -178.3288431 61 TORSION 2 4 3 17 -3.1335472 -179.5390287 - 62 TORSION 2 7 13 12 -1.9869058 -113.8413193 + 62 TORSION 2 7 13 12 -1.9869058 -113.8413194 63 TORSION 3 1 6 7 -0.0137111 -0.7855890 64 TORSION 3 4 2 16 3.1356436 179.6591458 65 TORSION 3 4 2 7 -0.0076313 -0.4372437 66 TORSION 3 1 6 11 3.1165822 178.5670047 - 67 TORSION 4 2 7 13 -3.0940902 -177.2783126 + 67 TORSION 4 2 7 13 -3.0940902 -177.2783127 68 TORSION 4 3 1 15 3.1381172 179.8008719 69 TORSION 4 2 7 6 -0.0061271 -0.3510562 70 TORSION 4 3 1 6 0.0004112 0.0235619 - 71 TORSION 5 12 13 7 -3.0207986 -173.0790118 - 72 TORSION 6 11 10 14 -3.1341789 -179.5752216 - 73 TORSION 6 7 13 12 1.2097661 69.3144925 + 71 TORSION 5 12 13 7 -3.0207986 -173.0790119 + 72 TORSION 6 11 10 14 -3.1341789 -179.5752217 + 73 TORSION 6 7 13 12 1.2097661 69.3144924 74 TORSION 6 7 2 16 3.1338340 179.5554613 75 TORSION 6 1 3 17 -3.1387908 -179.8394661 - 76 TORSION 7 6 11 10 0.1088395 6.2360426 - 77 TORSION 7 6 11 8 -3.0565606 -175.1280197 + 76 TORSION 7 6 11 10 0.1088395 6.2360428 + 77 TORSION 7 6 11 8 -3.0565606 -175.1280195 78 TORSION 7 2 4 18 3.1405230 179.9387140 79 TORSION 7 6 1 15 3.1316336 179.4293874 - 80 TORSION 7 13 12 9 0.1371964 7.8607735 + 80 TORSION 7 13 12 9 0.1371964 7.8607734 81 TORSION 8 11 10 14 0.0302095 1.7308795 - 82 TORSION 9 12 5 19 -2.0843826 -119.4263232 - 83 TORSION 9 12 5 21 2.1395380 122.5864996 - 84 TORSION 9 12 5 20 0.0220011 1.2605713 + 82 TORSION 9 12 5 19 -2.0843826 -119.4263231 + 83 TORSION 9 12 5 21 2.1395380 122.5864997 + 84 TORSION 9 12 5 20 0.0220011 1.2605714 85 TORSION 11 6 1 15 -0.0212584 -1.2180188 86 TORSION 11 6 7 13 -0.0285441 -1.6354537 87 TORSION 13 12 5 19 1.0746228 61.5713511 @@ -21347,7 +21348,7 @@ unset echo 11 CARB 2.4462633 * 3.8376863 3.7515420 4.2964187 4.4439264 12 CARB 4.5101114 3.4315343 5.1146288 4.6746909 1.4972670 * 13 OXYG 3.7360607 2.3776138 * 4.2045103 3.6726992 2.3730259 * - 14 HYDR 4.3736667 5.2765725 5.6458317 6.0201905 3.9704888 + 14 HYDR 4.3736667 5.2765725 5.6458317 6.0201905 3.9704889 15 HYDR 1.0837715 * 3.8690595 2.1612996 * 3.4055972 6.5777234 16 HYDR 3.8688069 1.0835454 * 3.4130353 2.1681065 * 4.5098350 17 HYDR 2.1504322 * 3.4068289 1.0845025 * 2.1627070 * 7.5601209 @@ -21386,7 +21387,7 @@ unset echo 2 CARB 3.8376863 3.4315343 2.3776138 * 5.2765725 3.8690595 3 CARB 3.7515420 5.1146288 4.2045103 5.6458317 2.1612996 * 4 CARB 4.2964187 4.6746909 3.6726992 6.0201905 3.4055972 - 5 CARB 4.4439264 1.4972670 * 2.3730259 * 3.9704888 6.5777234 + 5 CARB 4.4439264 1.4972670 * 2.3730259 * 3.9704889 6.5777234 6 CARB 1.4790007 * 3.2066146 2.4808494 * 3.2504251 2.1380551 * 7 CARB 2.5790611 * 2.4500094 * 1.4094265 * 3.8870015 3.3877338 8 OXYG 1.2396905 * 4.5371810 4.2983499 2.3232009 * 2.4132893 * @@ -21455,11 +21456,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 6579.8 ( 109.7 MIN) - TOTAL WALL CLOCK TIME= 6580.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 4887.6 ( 81.5 MIN) + TOTAL WALL CLOCK TIME= 4891.1 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 6579.8 ( 109.7 MIN) - TOTAL WALL CLOCK TIME= 6580.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 4887.6 ( 81.5 MIN) + TOTAL WALL CLOCK TIME= 4891.1 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -21495,25 +21496,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.2 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465164289 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3220331296 TOTAL ELECTRON NUMBER = 94.0001518763 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.77 TOTAL CPU TIME = 6721.5 ( 112.0 MIN) - TOTAL WALL CLOCK TIME= 6721.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.90 TOTAL CPU TIME = 4987.5 ( 83.1 MIN) + TOTAL WALL CLOCK TIME= 4991.0 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 6721.7 ( 112.0 MIN) - TOTAL WALL CLOCK TIME= 6722.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 4987.7 ( 83.1 MIN) + TOTAL WALL CLOCK TIME= 4991.2 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 6755.5 ( 112.6 MIN) - TOTAL WALL CLOCK TIME= 6755.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.18 TOTAL CPU TIME = 5017.8 ( 83.6 MIN) + TOTAL WALL CLOCK TIME= 5021.4 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 6758.8 ( 112.6 MIN) - TOTAL WALL CLOCK TIME= 6759.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 5020.8 ( 83.7 MIN) + TOTAL WALL CLOCK TIME= 5024.4 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 37 ENERGY= -648.1465164 @@ -21578,7 +21579,7 @@ unset echo 24 SYM.CRD. 0.9400230 -0.0000019 25 SYM.CRD. -0.0845986 0.0000028 26 SYM.CRD. -0.3143863 0.0000106 - 27 SYM.CRD. 2.6124302 0.0000097 + 27 SYM.CRD. 2.6124301 0.0000097 28 SYM.CRD. 0.2495414 -0.0000145 29 SYM.CRD. -0.7751202 -0.0000131 30 SYM.CRD. -2.1534577 -0.0000456 @@ -21632,27 +21633,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888721305 -0.1916479835 0.3203524201 - CARBON 6.0 0.8084402343 2.0790442676 -0.6613921700 - CARBON 6.0 2.8390758589 0.9363900555 -0.0025195283 - CARBON 6.0 2.1956507478 2.0762256137 -0.5020623296 - CARBON 6.0 -3.6417756641 0.9479454941 -0.0847441444 - CARBON 6.0 0.6887012626 -0.2174571300 0.1554099698 - CARBON 6.0 0.0603973763 0.9464739105 -0.3333801126 - OXYGEN 8.0 0.6045677455 -2.4624952768 1.0150765485 - OXYGEN 8.0 -1.9198754969 1.0797209035 1.6477041939 - OXYGEN 8.0 -1.3205006066 -1.5640638739 0.2047969981 - CARBON 6.0 0.0250559850 -1.4917065469 0.5065682219 - CARBON 6.0 -2.2529845541 1.0189224089 0.4702424183 - OXYGEN 8.0 -1.3237134255 1.0296367649 -0.5860893106 - HYDROGEN 1.0 -1.6571731940 -2.4431552791 0.4848248062 - HYDROGEN 1.0 2.5629438874 -1.0870351620 0.7051826957 - HYDROGEN 1.0 0.2853238128 2.9489699606 -1.0404029985 - HYDROGEN 1.0 3.9152405469 0.9278712569 0.1314334650 - HYDROGEN 1.0 2.7683398161 2.9608840164 -0.7608324130 - HYDROGEN 1.0 -3.7551040473 0.0163056687 -0.6482031278 - HYDROGEN 1.0 -4.3649693248 0.9830904063 0.7303836806 - HYDROGEN 1.0 -3.8189841088 1.7765065740 -0.7778227712 + CARBON 6.0 2.0888721305 -0.1916479834 0.3203524198 + CARBON 6.0 0.8084402348 2.0790442679 -0.6613921706 + CARBON 6.0 2.8390758592 0.9363900551 -0.0025195293 + CARBON 6.0 2.1956507483 2.0762256134 -0.5020623306 + CARBON 6.0 -3.6417756640 0.9479454951 -0.0847441441 + CARBON 6.0 0.6887012625 -0.2174571295 0.1554099697 + CARBON 6.0 0.0603973765 0.9464739110 -0.3333801128 + OXYGEN 8.0 0.6045677442 -2.4624952747 1.0150765522 + OXYGEN 8.0 -1.9198754968 1.0797208990 1.6477041945 + OXYGEN 8.0 -1.3205006062 -1.5640638740 0.2047969950 + CARBON 6.0 0.0250559845 -1.4917065460 0.5065682225 + CARBON 6.0 -2.2529845539 1.0189224077 0.4702424187 + OXYGEN 8.0 -1.3237134254 1.0296367662 -0.5860893103 + HYDROGEN 1.0 -1.6571731941 -2.4431552788 0.4848248038 + HYDROGEN 1.0 2.5629438871 -1.0870351620 0.7051826957 + HYDROGEN 1.0 0.2853238134 2.9489699610 -1.0404029989 + HYDROGEN 1.0 3.9152405472 0.9278712563 0.1314334637 + HYDROGEN 1.0 2.7683398169 2.9608840159 -0.7608324145 + HYDROGEN 1.0 -3.7551040482 0.0163056707 -0.6482031290 + HYDROGEN 1.0 -4.3649693248 0.9830904067 0.7303836808 + HYDROGEN 1.0 -3.8189841078 1.7765065762 -0.7778227696 -------------------- @@ -21696,7 +21697,7 @@ unset echo 32 BEND 3 4 18 2.1012501 120.3927623 33 BEND 4 3 17 2.1015306 120.4088341 34 BEND 4 2 16 2.1190075 121.4101889 - 35 BEND 4 2 7 2.0987432 120.2491255 + 35 BEND 4 2 7 2.0987432 120.2491256 36 BEND 5 12 13 1.9120867 109.5544993 37 BEND 5 12 9 2.2278303 127.6452731 38 BEND 6 11 8 2.1679735 124.2157327 @@ -21717,13 +21718,13 @@ unset echo 53 BEND 20 5 21 1.9194007 109.9735601 54 TORSION 1 6 7 13 3.1008040 177.6629797 55 TORSION 1 3 4 18 -3.1379843 -179.7932584 - 56 TORSION 1 6 7 2 0.0166939 0.9564914 + 56 TORSION 1 6 7 2 0.0166939 0.9564915 57 TORSION 1 3 4 2 0.0101951 0.5841349 - 58 TORSION 1 6 11 10 -3.0210203 -173.0917156 - 59 TORSION 1 6 11 8 0.0976950 5.5975094 + 58 TORSION 1 6 11 10 -3.0210203 -173.0917154 + 59 TORSION 1 6 11 8 0.0976950 5.5975096 60 TORSION 2 7 6 11 -3.1123399 -178.3239389 61 TORSION 2 4 3 17 -3.1336447 -179.5446172 - 62 TORSION 2 7 13 12 -1.9873206 -113.8650825 + 62 TORSION 2 7 13 12 -1.9873206 -113.8650826 63 TORSION 3 1 6 7 -0.0142802 -0.8181977 64 TORSION 3 4 2 16 3.1356517 179.6596072 65 TORSION 3 4 2 7 -0.0077621 -0.4447350 @@ -21734,22 +21735,22 @@ unset echo 70 TORSION 4 3 1 6 0.0010228 0.0585999 71 TORSION 5 12 13 7 -3.0205820 -173.0666027 72 TORSION 6 11 10 14 -3.1338603 -179.5569688 - 73 TORSION 6 7 13 12 1.2091306 69.2780820 + 73 TORSION 6 7 13 12 1.2091306 69.2780818 74 TORSION 6 7 2 16 3.1338654 179.5572603 75 TORSION 6 1 3 17 -3.1383327 -179.8132208 - 76 TORSION 7 6 11 10 0.1082550 6.2025569 - 77 TORSION 7 6 11 8 -3.0562150 -175.1082180 + 76 TORSION 7 6 11 10 0.1082550 6.2025571 + 77 TORSION 7 6 11 8 -3.0562149 -175.1082179 78 TORSION 7 2 4 18 3.1403714 179.9300249 79 TORSION 7 6 1 15 3.1318875 179.4439384 80 TORSION 7 13 12 9 0.1373734 7.8709154 81 TORSION 8 11 10 14 0.0296371 1.6980788 - 82 TORSION 9 12 5 19 -2.0807534 -119.2183876 + 82 TORSION 9 12 5 19 -2.0807534 -119.2183875 83 TORSION 9 12 5 21 2.1430033 122.7850430 - 84 TORSION 9 12 5 20 0.0251206 1.4393036 + 84 TORSION 9 12 5 20 0.0251206 1.4393037 85 TORSION 11 6 1 15 -0.0209217 -1.1987261 86 TORSION 11 6 7 13 -0.0282298 -1.6174506 - 87 TORSION 13 12 5 19 1.0782112 61.7769517 - 88 TORSION 13 12 5 21 -0.9812174 -56.2196178 + 87 TORSION 13 12 5 19 1.0782112 61.7769518 + 88 TORSION 13 12 5 21 -0.9812174 -56.2196177 89 TORSION 13 12 5 20 -3.0991001 -177.5653571 90 TORSION 13 7 2 16 0.0456829 2.6174385 91 TORSION 15 1 3 17 -0.0014800 -0.0848001 @@ -21781,7 +21782,7 @@ unset echo 18 HYDR 3.4013372 2.1514498 * 2.1630113 * 1.0851522 * 6.7526733 19 HYDR 5.9273436 5.0080935 6.6892953 6.2988975 1.0946607 * 20 HYDR 6.5726863 5.4683015 7.2413807 6.7642888 1.0902649 * - 21 HYDR 6.3231627 4.6387651 6.7554906 6.0284084 1.0946572 * + 21 HYDR 6.3231627 4.6387650 6.7554906 6.0284084 1.0946572 * 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG @@ -21801,7 +21802,7 @@ unset echo 14 HYDR 3.2504420 3.8870418 2.3231472 * 3.7191340 0.9821231 * 15 HYDR 2.1380368 * 3.3876999 2.4131228 * 5.0674301 3.9445004 16 HYDR 3.4086570 2.1355242 * 5.7974882 3.9475203 4.9494110 - 17 HYDR 3.4238732 3.8828100 4.8203698 6.0308137 5.7989748 + 17 HYDR 3.4238732 3.8828100 4.8203698 6.0308138 5.7989748 18 HYDR 3.9072048 3.4019870 6.1031799 5.5963547 6.1746425 19 HYDR 4.5219293 3.9398449 5.2837195 3.1257169 3.0253051 20 HYDR 5.2260401 4.5515717 6.0538756 2.6132926 * 4.0041261 @@ -21841,7 +21842,7 @@ unset echo 6 CARB 3.4086570 3.4238732 3.9072048 4.5219293 5.2260401 7 CARB 2.1355242 * 3.8828100 3.4019870 3.9398449 4.5515717 8 OXYG 5.7974882 4.8203698 6.1031799 5.2837195 6.0538756 - 9 OXYG 3.9475203 6.0308137 5.5963547 3.1257169 2.6132926 * + 9 OXYG 3.9475203 6.0308138 5.5963547 3.1257169 2.6132926 * 10 OXYG 4.9494110 5.7989748 6.1746425 3.0253051 4.0041261 11 CARB 4.7096143 4.5965877 5.3812149 4.2305091 5.0445055 12 CARB 3.5284759 6.1781941 5.5227220 2.1242702 * 2.1282474 * @@ -21858,7 +21859,7 @@ unset echo 21 HYDR 1 CARB 6.3231627 - 2 CARB 4.6387651 + 2 CARB 4.6387650 3 CARB 6.7554906 4 CARB 6.0284084 5 CARB 1.0946572 * @@ -21882,11 +21883,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 6758.8 ( 112.6 MIN) - TOTAL WALL CLOCK TIME= 6759.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5020.9 ( 83.7 MIN) + TOTAL WALL CLOCK TIME= 5024.4 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 6758.9 ( 112.6 MIN) - TOTAL WALL CLOCK TIME= 6759.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 5020.9 ( 83.7 MIN) + TOTAL WALL CLOCK TIME= 5024.4 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -21922,25 +21923,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465168843 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3219890718 TOTAL ELECTRON NUMBER = 94.0001453561 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 142.00 TOTAL CPU TIME = 6900.9 ( 115.0 MIN) - TOTAL WALL CLOCK TIME= 6901.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 100.08 TOTAL CPU TIME = 5120.9 ( 85.3 MIN) + TOTAL WALL CLOCK TIME= 5124.6 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 6901.1 ( 115.0 MIN) - TOTAL WALL CLOCK TIME= 6901.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5121.1 ( 85.4 MIN) + TOTAL WALL CLOCK TIME= 5124.8 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.79 TOTAL CPU TIME = 6934.9 ( 115.6 MIN) - TOTAL WALL CLOCK TIME= 6935.2 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.17 TOTAL CPU TIME = 5151.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5154.9 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 6938.1 ( 115.6 MIN) - TOTAL WALL CLOCK TIME= 6938.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 3.00 TOTAL CPU TIME = 5154.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5157.9 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 38 ENERGY= -648.1465169 @@ -22059,27 +22060,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0888149374 -0.1915420199 0.3206533010 - CARBON 6.0 0.8085025930 2.0791518543 -0.6614961003 - CARBON 6.0 2.8390302999 0.9363299378 -0.0025114507 - CARBON 6.0 2.1956355258 2.0762601433 -0.5021550742 - CARBON 6.0 -3.6417484475 0.9480315799 -0.0846540664 - CARBON 6.0 0.6886389051 -0.2173842074 0.1553227036 - CARBON 6.0 0.0604625792 0.9464985767 -0.3335120071 - OXYGEN 8.0 0.6044264574 -2.4623170235 1.0152790271 - OXYGEN 8.0 -1.9196514873 1.0789936926 1.6477083777 - OXYGEN 8.0 -1.3205938528 -1.5640306639 0.2047293831 - CARBON 6.0 0.0249816760 -1.4916585205 0.5064638972 - CARBON 6.0 -2.2529040365 1.0188936941 0.4702654304 - OXYGEN 8.0 -1.3237061591 1.0298550401 -0.5861961152 - HYDROGEN 1.0 -1.6573280566 -2.4430004620 0.4850786517 - HYDROGEN 1.0 2.5629284846 -1.0869665623 0.7053250072 - HYDROGEN 1.0 0.2852413776 2.9490342967 -1.0403972184 - HYDROGEN 1.0 3.9152252379 0.9281007895 0.1312156672 - HYDROGEN 1.0 2.7687640012 2.9606551511 -0.7608476866 - HYDROGEN 1.0 -3.7556655228 0.0152566837 -0.6461506141 - HYDROGEN 1.0 -4.3649343862 0.9851391987 0.7304020835 - HYDROGEN 1.0 -3.8183317004 1.7752844946 -0.7794060698 + CARBON 6.0 2.0888149375 -0.1915420199 0.3206533009 + CARBON 6.0 0.8085025931 2.0791518544 -0.6614961004 + CARBON 6.0 2.8390302999 0.9363299378 -0.0025114509 + CARBON 6.0 2.1956355259 2.0762601433 -0.5021550743 + CARBON 6.0 -3.6417484474 0.9480315799 -0.0846540664 + CARBON 6.0 0.6886389051 -0.2173842073 0.1553227035 + CARBON 6.0 0.0604625793 0.9464985768 -0.3335120071 + OXYGEN 8.0 0.6044264571 -2.4623170232 1.0152790278 + OXYGEN 8.0 -1.9196514872 1.0789936920 1.6477083778 + OXYGEN 8.0 -1.3205938528 -1.5640306638 0.2047293825 + CARBON 6.0 0.0249816759 -1.4916585203 0.5064638973 + CARBON 6.0 -2.2529040365 1.0188936938 0.4702654305 + OXYGEN 8.0 -1.3237061591 1.0298550403 -0.5861961151 + HYDROGEN 1.0 -1.6573280567 -2.4430004618 0.4850786513 + HYDROGEN 1.0 2.5629284846 -1.0869665623 0.7053250071 + HYDROGEN 1.0 0.2852413776 2.9490342968 -1.0403972183 + HYDROGEN 1.0 3.9152252380 0.9281007895 0.1312156668 + HYDROGEN 1.0 2.7687640014 2.9606551510 -0.7608476868 + HYDROGEN 1.0 -3.7556655228 0.0152566838 -0.6461506145 + HYDROGEN 1.0 -4.3649343862 0.9851391983 0.7304020835 + HYDROGEN 1.0 -3.8183317003 1.7752844948 -0.7794060695 -------------------- @@ -22164,8 +22165,8 @@ unset echo 73 TORSION 6 7 13 12 1.2087463 69.2560602 74 TORSION 6 7 2 16 3.1340345 179.5669482 75 TORSION 6 1 3 17 -3.1378921 -179.7879731 - 76 TORSION 7 6 11 10 0.1081461 6.1963138 - 77 TORSION 7 6 11 8 -3.0559496 -175.0930137 + 76 TORSION 7 6 11 10 0.1081461 6.1963139 + 77 TORSION 7 6 11 8 -3.0559496 -175.0930136 78 TORSION 7 2 4 18 3.1402575 179.9234999 79 TORSION 7 6 1 15 3.1321149 179.4569641 80 TORSION 7 13 12 9 0.1370653 7.8532610 @@ -22181,7 +22182,7 @@ unset echo 90 TORSION 13 7 2 16 0.0456703 2.6167136 91 TORSION 15 1 3 17 -0.0018164 -0.1040696 92 TORSION 16 2 4 18 0.0004252 0.0243634 - 93 TORSION 17 3 4 18 0.0012576 0.0720538 + 93 TORSION 17 3 4 18 0.0012576 0.0720537 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ @@ -22309,11 +22310,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 6938.2 ( 115.6 MIN) - TOTAL WALL CLOCK TIME= 6938.5 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5154.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5158.0 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 6938.2 ( 115.6 MIN) - TOTAL WALL CLOCK TIME= 6938.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5154.3 ( 85.9 MIN) + TOTAL WALL CLOCK TIME= 5158.0 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -22339,9 +22340,9 @@ unset echo * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -648.1464835815 -0.0016411322 0.004366837 0.001228720 25817831 595031 7 6 0 -648.1465128105 -0.0000292290 0.002026766 0.000750048 23814050 729335 - 8 7 0 -648.1465087579 0.0000040525 0.001165664 0.001208100 22456261 769742 + 8 7 0 -648.1465087580 0.0000040525 0.001165664 0.001208100 22456261 769742 9 8 0 -648.1465169231 -0.0000081651 0.000298275 0.000139420 21845813 786502 - 10 9 0 -648.1465171890 -0.0000002659 0.000050502 0.000030655 20026284 832817 + 10 9 0 -648.1465171890 -0.0000002660 0.000050502 0.000030655 20026284 832817 11 10 0 -648.1465172022 -0.0000000131 0.000031768 0.000023059 18700080 862643 12 11 0 -648.1465172056 -0.0000000035 0.000010248 0.000010772 17339019 894056 13 12 0 -648.1465172062 -0.0000000005 0.000003190 0.000003179 15804707 926288 @@ -22349,25 +22350,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.4 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465172062 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3219483757 TOTAL ELECTRON NUMBER = 94.0001406868 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 142.05 TOTAL CPU TIME = 7080.2 ( 118.0 MIN) - TOTAL WALL CLOCK TIME= 7080.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 100.10 TOTAL CPU TIME = 5254.4 ( 87.6 MIN) + TOTAL WALL CLOCK TIME= 5258.2 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 7080.4 ( 118.0 MIN) - TOTAL WALL CLOCK TIME= 7080.8 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5254.6 ( 87.6 MIN) + TOTAL WALL CLOCK TIME= 5258.4 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.80 TOTAL CPU TIME = 7114.2 ( 118.6 MIN) - TOTAL WALL CLOCK TIME= 7114.6 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.16 TOTAL CPU TIME = 5284.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5288.5 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 7117.5 ( 118.6 MIN) - TOTAL WALL CLOCK TIME= 7117.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.98 TOTAL CPU TIME = 5287.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5291.5 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 39 ENERGY= -648.1465172 @@ -22486,27 +22487,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0887324952 -0.1914517114 0.3209322439 - CARBON 6.0 0.8085347113 2.0792053235 -0.6616722683 - CARBON 6.0 2.8389606391 0.9363096228 -0.0024580203 - CARBON 6.0 2.1956150499 2.0762747346 -0.5022832469 - CARBON 6.0 -3.6417220400 0.9481294146 -0.0845383188 - CARBON 6.0 0.6885728089 -0.2173209981 0.1553100153 - CARBON 6.0 0.0605207528 0.9465227373 -0.3336173994 - OXYGEN 8.0 0.6043211271 -2.4621882501 1.0154184349 - OXYGEN 8.0 -1.9194346076 1.0783665075 1.6477195698 - OXYGEN 8.0 -1.3206255593 -1.5640553575 0.2045368254 - CARBON 6.0 0.0248774616 -1.4915808999 0.5065299893 - CARBON 6.0 -2.2528081940 1.0189948040 0.4702758738 - OXYGEN 8.0 -1.3237103674 1.0299894972 -0.5862683757 - HYDROGEN 1.0 -1.6574607070 -2.4428812002 0.4851919845 - HYDROGEN 1.0 2.5629826418 -1.0868229389 0.7055410476 - HYDROGEN 1.0 0.2851764004 2.9490777384 -1.0404519676 - HYDROGEN 1.0 3.9151733736 0.9283177674 0.1311360181 - HYDROGEN 1.0 2.7691373037 2.9604225930 -0.7609411414 - HYDROGEN 1.0 -3.7558831525 0.0146526920 -0.6448400961 - HYDROGEN 1.0 -4.3648541082 0.9863859981 0.7305131084 - HYDROGEN 1.0 -3.8180206655 1.7745419684 -0.7803337038 + CARBON 6.0 2.0887324952 -0.1914517114 0.3209322440 + CARBON 6.0 0.8085347112 2.0792053235 -0.6616722681 + CARBON 6.0 2.8389606391 0.9363096228 -0.0024580201 + CARBON 6.0 2.1956150498 2.0762747347 -0.5022832466 + CARBON 6.0 -3.6417220400 0.9481294140 -0.0845383188 + CARBON 6.0 0.6885728089 -0.2173209982 0.1553100153 + CARBON 6.0 0.0605207528 0.9465227372 -0.3336173994 + OXYGEN 8.0 0.6043211273 -2.4621882505 1.0154184339 + OXYGEN 8.0 -1.9194346075 1.0783665087 1.6477195697 + OXYGEN 8.0 -1.3206255594 -1.5640553574 0.2045368261 + CARBON 6.0 0.0248774617 -1.4915809000 0.5065299891 + CARBON 6.0 -2.2528081940 1.0189948042 0.4702758737 + OXYGEN 8.0 -1.3237103674 1.0299894969 -0.5862683758 + HYDROGEN 1.0 -1.6574607071 -2.4428812002 0.4851919851 + HYDROGEN 1.0 2.5629826418 -1.0868229390 0.7055410476 + HYDROGEN 1.0 0.2851764003 2.9490777384 -1.0404519674 + HYDROGEN 1.0 3.9151733736 0.9283177676 0.1311360184 + HYDROGEN 1.0 2.7691373037 2.9604225931 -0.7609411409 + HYDROGEN 1.0 -3.7558831521 0.0146526911 -0.6448400956 + HYDROGEN 1.0 -4.3648541082 0.9863859977 0.7305131084 + HYDROGEN 1.0 -3.8180206658 1.7745419674 -0.7803337042 -------------------- @@ -22541,10 +22542,10 @@ unset echo 23 BEND 1 3 4 2.0878873 119.6271307 24 BEND 1 6 11 2.0191299 115.6876231 25 BEND 1 6 7 2.0576651 117.8955247 - 26 BEND 2 7 13 2.0218150 115.8414650 + 26 BEND 2 7 13 2.0218150 115.8414651 27 BEND 2 4 3 2.0927576 119.9061781 28 BEND 2 7 6 2.1087514 120.8225550 - 29 BEND 2 4 18 2.0899457 119.7450669 + 29 BEND 2 4 18 2.0899457 119.7450670 30 BEND 3 1 6 2.1205718 121.4998136 31 BEND 3 1 15 2.1126571 121.0463336 32 BEND 3 4 18 2.1004634 120.3476884 @@ -22556,10 +22557,10 @@ unset echo 38 BEND 6 11 8 2.1679358 124.2135717 39 BEND 6 7 13 2.1513149 123.2612667 40 BEND 6 1 15 2.0499415 117.4529953 - 41 BEND 6 11 10 2.0158651 115.5005595 + 41 BEND 6 11 10 2.0158651 115.5005596 42 BEND 7 13 12 2.1099540 120.8914570 43 BEND 7 6 11 2.2063321 126.4135150 - 44 BEND 7 2 16 2.0652623 118.3308118 + 44 BEND 7 2 16 2.0652623 118.3308117 45 BEND 8 11 10 2.0991615 120.2730918 46 BEND 9 12 13 2.1431496 122.7934272 47 BEND 11 10 14 1.8951005 108.5812606 @@ -22577,7 +22578,7 @@ unset echo 59 TORSION 1 6 11 8 0.0975421 5.5887491 60 TORSION 2 7 6 11 -3.1123704 -178.3256870 61 TORSION 2 4 3 17 -3.1338411 -179.5558671 - 62 TORSION 2 7 13 12 -1.9875960 -113.8808644 + 62 TORSION 2 7 13 12 -1.9875960 -113.8808643 63 TORSION 3 1 6 7 -0.0151514 -0.8681111 64 TORSION 3 4 2 16 3.1352227 179.6350294 65 TORSION 3 4 2 7 -0.0079243 -0.4540296 @@ -22591,15 +22592,15 @@ unset echo 73 TORSION 6 7 13 12 1.2085455 69.2445552 74 TORSION 6 7 2 16 3.1342513 179.5793732 75 TORSION 6 1 3 17 -3.1376027 -179.7713921 - 76 TORSION 7 6 11 10 0.1083439 6.2076455 - 77 TORSION 7 6 11 8 -3.0559654 -175.0939212 + 76 TORSION 7 6 11 10 0.1083439 6.2076454 + 77 TORSION 7 6 11 8 -3.0559654 -175.0939213 78 TORSION 7 2 4 18 3.1402022 179.9203305 79 TORSION 7 6 1 15 3.1322631 179.4654563 80 TORSION 7 13 12 9 0.1364723 7.8192863 81 TORSION 8 11 10 14 0.0301629 1.7282059 82 TORSION 9 12 5 19 -2.0757555 -118.9320277 83 TORSION 9 12 5 21 2.1479615 123.0691274 - 84 TORSION 9 12 5 20 0.0295442 1.6927600 + 84 TORSION 9 12 5 20 0.0295442 1.6927599 85 TORSION 11 6 1 15 -0.0201787 -1.1561526 86 TORSION 11 6 7 13 -0.0279493 -1.6013773 87 TORSION 13 12 5 19 1.0820349 61.9960339 @@ -22736,11 +22737,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 7117.6 ( 118.6 MIN) - TOTAL WALL CLOCK TIME= 7117.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 5287.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5291.5 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 7117.6 ( 118.6 MIN) - TOTAL WALL CLOCK TIME= 7117.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5287.8 ( 88.1 MIN) + TOTAL WALL CLOCK TIME= 5291.5 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -22771,30 +22772,30 @@ unset echo 10 9 0 -648.1465174084 -0.0000002654 0.000050531 0.000030656 20026280 832829 11 10 0 -648.1465174215 -0.0000000131 0.000031763 0.000023055 18699116 862655 12 11 0 -648.1465174250 -0.0000000035 0.000010248 0.000010775 17338263 894078 - 13 12 0 -648.1465174255 -0.0000000006 0.000003189 0.000003180 15806337 926263 + 13 12 0 -648.1465174255 -0.0000000005 0.000003189 0.000003180 15806337 926263 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 136.3 SECONDS ( 10.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 96.1 SECONDS ( 7.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.3 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465174255 AFTER 13 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3219367265 TOTAL ELECTRON NUMBER = 94.0001380951 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 141.78 TOTAL CPU TIME = 7259.4 ( 121.0 MIN) - TOTAL WALL CLOCK TIME= 7259.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 99.80 TOTAL CPU TIME = 5387.6 ( 89.8 MIN) + TOTAL WALL CLOCK TIME= 5391.4 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 7259.5 ( 121.0 MIN) - TOTAL WALL CLOCK TIME= 7259.9 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.18 TOTAL CPU TIME = 5387.8 ( 89.8 MIN) + TOTAL WALL CLOCK TIME= 5391.6 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 7293.4 ( 121.6 MIN) - TOTAL WALL CLOCK TIME= 7293.7 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 30.12 TOTAL CPU TIME = 5417.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5421.7 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.27 TOTAL CPU TIME = 7296.6 ( 121.6 MIN) - TOTAL WALL CLOCK TIME= 7297.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.99 TOTAL CPU TIME = 5420.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5424.7 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 40 ENERGY= -648.1465174 @@ -22913,27 +22914,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 - CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 - CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 - CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 - CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 - CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 - CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 - OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 - OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 - OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 - CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 - CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 - OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 - HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 - HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 - HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 - HYDROGEN 1.0 3.9151092654 0.9284356892 0.1312606987 - HYDROGEN 1.0 2.7693548244 2.9602441732 -0.7611681095 - HYDROGEN 1.0 -3.7559040038 0.0141887972 -0.6438564752 - HYDROGEN 1.0 -4.3647545607 0.9872023825 0.7306687400 - HYDROGEN 1.0 -3.8179246641 1.7739376775 -0.7809768136 + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207733 + CARBON 6.0 0.8085621518 2.0791878887 -0.6619244052 + CARBON 6.0 2.8388976223 0.9363421533 -0.0023433436 + CARBON 6.0 2.1956250522 2.0762522730 -0.5024423499 + CARBON 6.0 -3.6416920912 0.9481793640 -0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 + HYDROGEN 1.0 3.9151092651 0.9284356898 0.1312606997 + HYDROGEN 1.0 2.7693548238 2.9602441735 -0.7611681085 + HYDROGEN 1.0 -3.7559040037 0.0141887965 -0.6438564741 + HYDROGEN 1.0 -4.3647545606 0.9872023830 0.7306687402 + HYDROGEN 1.0 -3.8179246646 1.7739376767 -0.7809768143 -------------------- @@ -23000,11 +23001,11 @@ unset echo 55 TORSION 1 3 4 18 -3.1383015 -179.8114285 56 TORSION 1 6 7 2 0.0172602 0.9889369 57 TORSION 1 3 4 2 0.0098770 0.5659086 - 58 TORSION 1 6 11 10 -3.0211863 -173.1012222 + 58 TORSION 1 6 11 10 -3.0211863 -173.1012223 59 TORSION 1 6 11 8 0.0971104 5.5640161 60 TORSION 2 7 6 11 -3.1123001 -178.3216616 61 TORSION 2 4 3 17 -3.1338735 -179.5577268 - 62 TORSION 2 7 13 12 -1.9876313 -113.8828854 + 62 TORSION 2 7 13 12 -1.9876313 -113.8828853 63 TORSION 3 1 6 7 -0.0153594 -0.8800275 64 TORSION 3 4 2 16 3.1348931 179.6161423 65 TORSION 3 4 2 7 -0.0079455 -0.4552415 @@ -23015,23 +23016,23 @@ unset echo 70 TORSION 4 3 1 6 0.0019906 0.1140551 71 TORSION 5 12 13 7 -3.0202613 -173.0482254 72 TORSION 6 11 10 14 -3.1329904 -179.5071251 - 73 TORSION 6 7 13 12 1.2084362 69.2382935 + 73 TORSION 6 7 13 12 1.2084362 69.2382936 74 TORSION 6 7 2 16 3.1344746 179.5921639 75 TORSION 6 1 3 17 -3.1374520 -179.7627557 - 76 TORSION 7 6 11 10 0.1086058 6.2226539 - 77 TORSION 7 6 11 8 -3.0562828 -175.1121077 + 76 TORSION 7 6 11 10 0.1086058 6.2226538 + 77 TORSION 7 6 11 8 -3.0562828 -175.1121078 78 TORSION 7 2 4 18 3.1401944 179.9198839 79 TORSION 7 6 1 15 3.1323470 179.4702655 80 TORSION 7 13 12 9 0.1357502 7.7779146 81 TORSION 8 11 10 14 0.0309091 1.7709613 82 TORSION 9 12 5 19 -2.0740888 -118.8365362 - 83 TORSION 9 12 5 21 2.1497094 123.1692778 + 83 TORSION 9 12 5 21 2.1497094 123.1692777 84 TORSION 9 12 5 20 0.0311032 1.7820806 85 TORSION 11 6 1 15 -0.0199903 -1.1453590 86 TORSION 11 6 7 13 -0.0278050 -1.5931067 - 87 TORSION 13 12 5 19 1.0828115 62.0405316 + 87 TORSION 13 12 5 19 1.0828115 62.0405315 88 TORSION 13 12 5 21 -0.9765755 -55.9536545 - 89 TORSION 13 12 5 20 -3.0951818 -177.3408516 + 89 TORSION 13 12 5 20 -3.0951818 -177.3408517 90 TORSION 13 7 2 16 0.0459266 2.6313979 91 TORSION 15 1 3 17 -0.0021906 -0.1255138 92 TORSION 16 2 4 18 -0.0001524 -0.0087323 @@ -23163,11 +23164,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.04 TOTAL CPU TIME = 7296.7 ( 121.6 MIN) - TOTAL WALL CLOCK TIME= 7297.0 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5420.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5424.7 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 7296.7 ( 121.6 MIN) - TOTAL WALL CLOCK TIME= 7297.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 5420.9 ( 90.3 MIN) + TOTAL WALL CLOCK TIME= 5424.7 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- R-B3LYP SCF CALCULATION @@ -23202,25 +23203,25 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 133.5 SECONDS ( 11.1 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 3.5, LAST ITERATION= 14.7 - TIME TO SOLVE SCF EQUATIONS= 0.3 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 94.2 SECONDS ( 7.9 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 2.7, LAST ITERATION= 10.2 + TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -648.1465175955 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -69.3219467170 TOTAL ELECTRON NUMBER = 94.0001365496 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 139.00 TOTAL CPU TIME = 7435.7 ( 123.9 MIN) - TOTAL WALL CLOCK TIME= 7436.1 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 97.91 TOTAL CPU TIME = 5518.9 ( 92.0 MIN) + TOTAL WALL CLOCK TIME= 5522.7 SECONDS, CPU UTILIZATION IS 99.93% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 7435.9 ( 123.9 MIN) - TOTAL WALL CLOCK TIME= 7436.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 5519.1 ( 92.0 MIN) + TOTAL WALL CLOCK TIME= 5522.9 SECONDS, CPU UTILIZATION IS 99.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 772512 WORDS. - STEP CPU TIME = 33.81 TOTAL CPU TIME = 7469.7 ( 124.5 MIN) - TOTAL WALL CLOCK TIME= 7470.1 SECONDS, CPU UTILIZATION IS 100.00% + STEP CPU TIME = 30.15 TOTAL CPU TIME = 5549.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5553.1 SECONDS, CPU UTILIZATION IS 99.93% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.28 TOTAL CPU TIME = 7473.0 ( 124.5 MIN) - TOTAL WALL CLOCK TIME= 7473.3 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 2.97 TOTAL CPU TIME = 5552.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5556.0 SECONDS, CPU UTILIZATION IS 99.93% NSERCH= 41 ENERGY= -648.1465176 @@ -23329,27 +23330,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0886317067 -0.1913484029 0.3212207730 - CARBON 6.0 0.8085621522 2.0791878889 -0.6619244055 - CARBON 6.0 2.8388976226 0.9363421530 -0.0023433442 - CARBON 6.0 2.1956250526 2.0762522728 -0.5024423506 - CARBON 6.0 -3.6416920910 0.9481793641 -0.0844048585 - CARBON 6.0 0.6885097384 -0.2172563102 0.1553760302 - CARBON 6.0 0.0605527980 0.9465573230 -0.3337086335 - OXYGEN 8.0 0.6042466329 -2.4621412032 1.0154133679 - OXYGEN 8.0 -1.9192515097 1.0778657086 1.6477384539 - OXYGEN 8.0 -1.3206294202 -1.5640808204 0.2043247638 - CARBON 6.0 0.0247640076 -1.4914823643 0.5066884865 - CARBON 6.0 -2.2527147180 1.0191812573 0.4702781222 - OXYGEN 8.0 -1.3237199640 1.0300721431 -0.5863025084 - HYDROGEN 1.0 -1.6575783287 -2.4427832149 0.4852236937 - HYDROGEN 1.0 2.5630029605 -1.0866355733 0.7058651487 - HYDROGEN 1.0 0.2851908084 2.9490860645 -1.0406207372 - HYDROGEN 1.0 3.9151092654 0.9284356892 0.1312606987 - HYDROGEN 1.0 2.7693548244 2.9602441732 -0.7611681095 - HYDROGEN 1.0 -3.7559040038 0.0141887972 -0.6438564752 - HYDROGEN 1.0 -4.3647545607 0.9872023825 0.7306687400 - HYDROGEN 1.0 -3.8179246641 1.7739376775 -0.7809768136 + CARBON 6.0 2.0886317067 -0.1913484029 0.3212207733 + CARBON 6.0 0.8085621518 2.0791878887 -0.6619244052 + CARBON 6.0 2.8388976223 0.9363421533 -0.0023433436 + CARBON 6.0 2.1956250522 2.0762522730 -0.5024423499 + CARBON 6.0 -3.6416920912 0.9481793640 -0.0844048584 + CARBON 6.0 0.6885097384 -0.2172563106 0.1553760301 + CARBON 6.0 0.0605527979 0.9465573225 -0.3337086335 + OXYGEN 8.0 0.6042466338 -2.4621412043 1.0154133660 + OXYGEN 8.0 -1.9192515095 1.0778657114 1.6477384535 + OXYGEN 8.0 -1.3206294203 -1.5640808207 0.2043247651 + CARBON 6.0 0.0247640079 -1.4914823650 0.5066884861 + CARBON 6.0 -2.2527147180 1.0191812582 0.4702781220 + OXYGEN 8.0 -1.3237199642 1.0300721422 -0.5863025087 + HYDROGEN 1.0 -1.6575783284 -2.4427832155 0.4852236946 + HYDROGEN 1.0 2.5630029607 -1.0866355732 0.7058651488 + HYDROGEN 1.0 0.2851908079 2.9490860642 -1.0406207369 + HYDROGEN 1.0 3.9151092651 0.9284356898 0.1312606997 + HYDROGEN 1.0 2.7693548238 2.9602441735 -0.7611681085 + HYDROGEN 1.0 -3.7559040037 0.0141887965 -0.6438564741 + HYDROGEN 1.0 -4.3647545606 0.9872023830 0.7306687402 + HYDROGEN 1.0 -3.8179246646 1.7739376767 -0.7809768143 -------------------- @@ -23416,11 +23417,11 @@ unset echo 55 TORSION 1 3 4 18 -3.1383015 -179.8114285 56 TORSION 1 6 7 2 0.0172602 0.9889369 57 TORSION 1 3 4 2 0.0098770 0.5659086 - 58 TORSION 1 6 11 10 -3.0211863 -173.1012222 + 58 TORSION 1 6 11 10 -3.0211863 -173.1012223 59 TORSION 1 6 11 8 0.0971104 5.5640161 60 TORSION 2 7 6 11 -3.1123001 -178.3216616 61 TORSION 2 4 3 17 -3.1338735 -179.5577268 - 62 TORSION 2 7 13 12 -1.9876313 -113.8828854 + 62 TORSION 2 7 13 12 -1.9876313 -113.8828853 63 TORSION 3 1 6 7 -0.0153594 -0.8800275 64 TORSION 3 4 2 16 3.1348931 179.6161423 65 TORSION 3 4 2 7 -0.0079455 -0.4552415 @@ -23431,23 +23432,23 @@ unset echo 70 TORSION 4 3 1 6 0.0019906 0.1140551 71 TORSION 5 12 13 7 -3.0202613 -173.0482254 72 TORSION 6 11 10 14 -3.1329904 -179.5071251 - 73 TORSION 6 7 13 12 1.2084362 69.2382935 + 73 TORSION 6 7 13 12 1.2084362 69.2382936 74 TORSION 6 7 2 16 3.1344746 179.5921639 75 TORSION 6 1 3 17 -3.1374520 -179.7627557 - 76 TORSION 7 6 11 10 0.1086058 6.2226539 - 77 TORSION 7 6 11 8 -3.0562828 -175.1121077 + 76 TORSION 7 6 11 10 0.1086058 6.2226538 + 77 TORSION 7 6 11 8 -3.0562828 -175.1121078 78 TORSION 7 2 4 18 3.1401944 179.9198839 79 TORSION 7 6 1 15 3.1323470 179.4702655 80 TORSION 7 13 12 9 0.1357502 7.7779146 81 TORSION 8 11 10 14 0.0309091 1.7709613 82 TORSION 9 12 5 19 -2.0740888 -118.8365362 - 83 TORSION 9 12 5 21 2.1497094 123.1692778 + 83 TORSION 9 12 5 21 2.1497094 123.1692777 84 TORSION 9 12 5 20 0.0311032 1.7820806 85 TORSION 11 6 1 15 -0.0199903 -1.1453590 86 TORSION 11 6 7 13 -0.0278050 -1.5931067 - 87 TORSION 13 12 5 19 1.0828115 62.0405316 + 87 TORSION 13 12 5 19 1.0828115 62.0405315 88 TORSION 13 12 5 21 -0.9765755 -55.9536545 - 89 TORSION 13 12 5 20 -3.0951818 -177.3408516 + 89 TORSION 13 12 5 20 -3.0951818 -177.3408517 90 TORSION 13 7 2 16 0.0459266 2.6313979 91 TORSION 15 1 3 17 -0.0021906 -0.1255138 92 TORSION 16 2 4 18 -0.0001524 -0.0087323 @@ -23579,8 +23580,8 @@ unset echo * ... 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0.000005 -0.000073 0.000179 0.000036 -0.000094 + 133 H 21 S -0.000099 0.000040 0.000559 0.000057 -0.000231 6 7 8 9 10 -10.3340 -10.2725 -10.2220 -10.2099 -10.2060 @@ -25241,18 +25242,18 @@ unset echo WAVEFUNCTION NORMALIZATION = 1.0000000000 - ONE ELECTRON ENERGY = -2428.9082874452 - TWO ELECTRON ENERGY = 1001.9632133769 - NUCLEAR REPULSION ENERGY = 778.7985564728 + ONE ELECTRON ENERGY = -2428.9082873973 + TWO ELECTRON ENERGY = 1001.9632133530 + NUCLEAR REPULSION ENERGY = 778.7985564489 ------------------ TOTAL ENERGY = -648.1465175955 - ELECTRON-ELECTRON POTENTIAL ENERGY = 1001.9632133769 - NUCLEUS-ELECTRON POTENTIAL ENERGY = -3073.7395795459 - NUCLEUS-NUCLEUS POTENTIAL ENERGY = 778.7985564728 + ELECTRON-ELECTRON POTENTIAL ENERGY = 1001.9632133530 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -3073.7395794981 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 778.7985564489 ------------------ TOTAL POTENTIAL ENERGY = -1292.9778096962 - TOTAL KINETIC ENERGY = 644.8312921007 + TOTAL KINETIC ENERGY = 644.8312921008 VIRIAL RATIO (V/T) = 2.0051412292 --------------------------------------- @@ -25803,45 +25804,43 @@ unset echo DX DY DZ /D/ (DEBYE) -0.598675 1.373914 -2.358180 2.794112 ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = 0.07 TOTAL CPU TIME = 7473.0 ( 124.6 MIN) - TOTAL WALL CLOCK TIME= 7473.4 SECONDS, CPU UTILIZATION IS 99.99% + STEP CPU TIME = 0.06 TOTAL CPU TIME = 5552.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5556.1 SECONDS, CPU UTILIZATION IS 99.93% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -648.1465175955 - -6.058413931E-06 1.906366056E-05 5.378364289E-05 2.671376968E-05 4.009219936E-05 - 5.287764167E-05 2.040077026E-05-9.957289567E-05-5.693028644E-06-7.929018454E-05 - 5.813832405E-05-3.533079973E-05-1.336376881E-05 1.913126261E-05-2.311567631E-05 - -3.002474257E-05 4.013987458E-05-3.169535409E-05 4.599796161E-05-6.493926424E-05 - 8.107896769E-06-1.397881063E-05 2.448726619E-05 4.184493569E-05 1.972382533E-07 - 3.236608899E-05-9.725866240E-06-1.533363973E-05 1.825508632E-05 5.463452749E-05 - 2.380484743E-05-4.480235133E-05-7.331326191E-05 3.382494391E-06-6.472443228E-05 - 3.117504175E-05-1.843669383E-05 3.581411959E-05-1.808412935E-05 4.880649807E-06 - -1.130616321E-05-2.767442273E-05 1.450645815E-05 5.919952085E-06-1.240298924E-05 - -5.432743570E-06-1.615107410E-05-2.528986773E-05 2.008942768E-06 3.081272411E-05 - -1.692404659E-05 3.543069210E-05-1.694199926E-05 2.295008006E-05-2.817869866E-08 - -2.324050637E-06 5.634428938E-06 1.214865673E-06-7.983715098E-06 1.651035353E-06 - 3.408486206E-06 4.525387362E-06 6.590211947E-06 - -5.986754975E-01 1.373914307E+00-2.358179663E+00 + -6.058417687E-06 1.906365736E-05 5.378364748E-05 2.671376213E-05 4.009219786E-05 + 5.287763686E-05 2.040077360E-05-9.957289599E-05-5.693028687E-06-7.929019060E-05 + 5.813832762E-05-3.533079972E-05-1.336377471E-05 1.913125918E-05-2.311568301E-05 + -3.002474289E-05 4.013987473E-05-3.169535226E-05 4.599796483E-05-6.493926385E-05 + 8.107895557E-06-1.397880891E-05 2.448724875E-05 4.184494228E-05 1.972429347E-07 + 3.236608627E-05-9.725876246E-06-1.533363408E-05 1.825507812E-05 5.463452925E-05 + 2.380484101E-05-4.480234463E-05-7.331327085E-05 3.382495400E-06-6.472441270E-05 + 3.117504358E-05-1.843669365E-05 3.581412164E-05-1.808411902E-05 4.880648908E-06 + -1.130616644E-05-2.767442306E-05 1.450646215E-05 5.919956353E-06-1.240299068E-05 + -5.432741262E-06-1.615107290E-05-2.528986789E-05 2.008943227E-06 3.081272785E-05 + -1.692404687E-05 3.543069630E-05-1.694200154E-05 2.295008122E-05-2.817828496E-08 + -2.324051345E-06 5.634431867E-06 1.214865542E-06-7.983715400E-06 1.651035915E-06 + 3.408486051E-06 4.525389064E-06 6.590214291E-06 + -5.986754978E-01 1.373914306E+00-2.358179661E+00 ......END OF GEOMETRY SEARCH...... - STEP CPU TIME = 0.01 TOTAL CPU TIME = 7473.0 ( 124.6 MIN) - TOTAL WALL CLOCK TIME= 7473.4 SECONDS, CPU UTILIZATION IS 99.99% - 884944 WORDS OF DYNAMIC MEMORY USED - EXECUTION OF GAMESS TERMINATED NORMALLY Sat Jan 4 17:38:55 2014 + STEP CPU TIME = 0.00 TOTAL CPU TIME = 5552.2 ( 92.5 MIN) + TOTAL WALL CLOCK TIME= 5556.1 SECONDS, CPU UTILIZATION IS 99.93% + 884944 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Sun Jan 5 15:51:36 2014 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== - 0: 7472.94 + 0.956 = 7473.51 + 0: 5550.133 + 2.132 = 5552.265 + 1: 0.16 + 0.13 = 0.30 ---------------------------------------- - ddikick.x: exited gracefully. +set exit_status=0 unset echo ----- accounting info ----- -Files used on the master node fwnc7111 were: --rw-r--r-- 1 kml kml 1879 Jan 4 15:34 /home/kml/aspirin.F05 --rw-r--r-- 1 kml kml 2650320 Jan 4 17:38 /home/kml/aspirin.F10 --rw-r--r-- 1 kml kml 5452496 Jan 4 17:36 /home/kml/aspirin.F22 -ls: No match. -ls: No match. -ls: No match. -Sat Jan 4 17:38:58 CET 2014 -0.0u 0.0s 2:04:36.01 0.0% 0+0k 0+40io 0pf+0w +Files used on the master node wn455 were: +-rw------- 1 langner grant012 1.9K Jan 5 14:18 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F05 +-rw------- 1 langner grant012 3.1M Jan 5 15:51 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F10 +-rw------- 1 langner grant012 5.2M Jan 5 15:49 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.F22 +-rw------- 1 langner grant012 6 Jan 5 14:18 /lustre/scratch/tmp/pbs.5854273.nova/aspirin.nodes.mpd +/lustre/scratch/tmp/pbs.5854273.nova/aspirin-*.cube: No match. diff --git a/kml-gamess-us/hf/aspirin.dat b/kml-gamess-us-2013-05-01-r1/hf/aspirin.dat similarity index 54% rename from kml-gamess-us/hf/aspirin.dat rename to kml-gamess-us-2013-05-01-r1/hf/aspirin.dat index 9ea2bcd..1cf650e 100644 --- a/kml-gamess-us/hf/aspirin.dat +++ b/kml-gamess-us-2013-05-01-r1/hf/aspirin.dat @@ -185,7 +185,7 @@ HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 HYDROGEN 1.0 -3.8164000000 0.0204900000 -0.3028700000 HYDROGEN 1.0 -4.2248000000 1.2459100000 0.9144000000 HYDROGEN 1.0 -3.8129600000 1.7657600000 -0.7333200000 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:01:05 2014 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:06:09 2014 C9H8O4 E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS $VEC @@ -201,14 +201,14 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 1 10-1.27231685E-05-1.25709525E-04-7.14046886E-05-2.19361499E-04 8.34015679E-05 1 11 4.12898416E-03 3.33122350E-03 6.90803520E-03-1.98949402E-03 1.04683263E-04 1 12 8.47992116E-04-5.37996126E-05 3.53570606E-05-7.43592947E-05-3.25337639E-03 - 1 13-1.09000593E-02 2.51731779E-04-1.61660807E-03 9.40801909E-06 4.13035883E-05 + 1 13-1.09000593E-02 2.51731779E-04-1.61660807E-03 9.40801919E-06 4.13035883E-05 1 14 2.42786652E-05 1.42479400E-06 8.65289649E-06-4.57527252E-04-1.88865953E-04 1 15-3.14814859E-04 2.68533226E-05-3.23325136E-04 2.78900749E-05 9.78491981E-05 - 1 16 7.50049462E-06 4.08575612E-05-8.11068701E-06-7.62817847E-04 1.39575247E-04 - 1 17 4.08007989E-04-1.03186724E-03-8.01011097E-05-4.64674769E-05-6.20730979E-05 - 1 18 3.46107325E-05 2.25615924E-04 2.75763270E-04 2.61928996E-05-4.62636125E-05 + 1 16 7.50049462E-06 4.08575612E-05-8.11068702E-06-7.62817847E-04 1.39575247E-04 + 1 17 4.08007989E-04-1.03186724E-03-8.01011098E-05-4.64674769E-05-6.20730979E-05 + 1 18 3.46107324E-05 2.25615924E-04 2.75763270E-04 2.61928996E-05-4.62636125E-05 1 19-1.98236801E-05-6.63454235E-05 6.15770494E-05 1.13930804E-04-2.46271205E-05 - 1 20 4.18144000E-03 1.66949857E-03 1.75285604E-03-3.83184007E-05 5.22668647E-05 + 1 20 4.18144000E-03 1.66949857E-03 1.75285603E-03-3.83184007E-05 5.22668647E-05 1 21 2.90015167E-04 3.92335709E-04-1.93745918E-05-1.23562191E-04 2.86356225E-03 1 22 1.31933511E-03-7.13833011E-04-2.35823120E-03 9.95889133E-01 2.39153802E-02 1 23 9.14088908E-04 4.35834648E-04 1.86004768E-03-1.65645942E-02-2.69824138E-03 @@ -221,7 +221,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 2 3-6.79351306E-05 5.51616866E-05 3.44565238E-05-2.06342667E-06 1.06278566E-03 2 4-9.90791328E-04-3.95469898E-04-4.54536961E-05-2.58720394E-05-2.12703477E-04 2 5 1.40061076E-05-2.99081394E-05 1.57136067E-05 2.18724926E-03-1.16970144E-03 - 2 6-4.59207471E-04-7.61253471E-05 3.30292620E-06 3.39376344E-05-5.45446384E-05 + 2 6-4.59207471E-04-7.61253471E-05 3.30292621E-06 3.39376344E-05-5.45446384E-05 2 7 1.31959395E-05-1.19851297E-05-1.87769953E-04-1.82431232E-05 5.98159998E-04 2 8-2.30168877E-04 2.31218211E-06 1.63244869E-05 4.92237988E-06 4.65048336E-06 2 9 7.04022180E-07-1.65816259E-04-1.69163926E-04-4.81967644E-05 1.56652049E-05 @@ -230,36 +230,36 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 2 12-2.03193795E-04 4.52984016E-05-2.12745661E-05 3.14470662E-06 3.92658417E-03 2 13 8.53937502E-04-3.11622246E-03 1.24379535E-03-6.45473839E-04-5.00396689E-04 2 14 7.67801613E-06-1.11504100E-04 4.16165966E-05 2.29546864E-03 8.86963434E-04 - 2 15 1.18605033E-03-1.87216568E-04 2.84571923E-06-5.08328568E-06 1.45441956E-05 + 2 15 1.18605033E-03-1.87216568E-04 2.84571900E-06-5.08328569E-06 1.45441956E-05 2 16-3.08968702E-05-2.75071497E-06 1.68897698E-04-4.01643492E-05 7.41642214E-05 2 17-3.58037012E-05 9.95853797E-01 2.35222452E-02 1.55009510E-03-1.25484339E-03 2 18 9.01975481E-04-1.47554604E-02-4.11414110E-03 1.08197536E-03-1.54551271E-03 2 19 5.55053755E-05 1.12053095E-04-1.64848621E-04 1.32508315E-05-5.75474674E-05 2 20 3.97821871E-03-8.44560921E-03-3.43555048E-05-2.16570846E-03 1.55231657E-06 2 21-2.43167272E-05 6.92061127E-06 1.16666631E-05 3.04193538E-05 1.04252841E-04 - 2 22-2.08966245E-04-5.49587794E-05-2.71752030E-04 1.03612678E-03 4.87051365E-08 - 2 23-2.01262857E-05 3.19259359E-06-1.37889451E-05-8.31578937E-05 6.18148728E-05 + 2 22-2.08966245E-04-5.49587794E-05-2.71752030E-04 1.03612679E-03 4.87052714E-08 + 2 23-2.01262857E-05 3.19259360E-06-1.37889451E-05-8.31578938E-05 6.18148728E-05 2 24 3.24898853E-04-6.76840878E-05 6.55534630E-04 9.61726384E-04-6.22754325E-05 2 25-3.81961891E-05-7.16927360E-05-1.09159367E-04 1.86397261E-05 3.06646597E-04 2 26-5.61297477E-05-1.52709920E-04 3.64774307E-05-1.25867928E-04-4.83223653E-06 2 27-1.46853138E-05 1.27928485E-05 6.13135898E-06 3 1-3.33713991E-06-3.33856113E-05 1.67379931E-05-2.49164692E-05-1.25431394E-07 - 3 2 1.44442199E-05 1.48767013E-05 2.56067762E-04 1.13743287E-05 1.20712295E-05 + 3 2 1.44442200E-05 1.48767012E-05 2.56067762E-04 1.13743287E-05 1.20712295E-05 3 3 1.39185714E-04-5.67964472E-05-6.02150281E-06 4.03026822E-05-3.16731488E-04 - 3 4 6.77384935E-04 5.01822144E-05-8.41642075E-05 3.23356585E-06 1.93488342E-05 + 3 4 6.77384935E-04 5.01822145E-05-8.41642075E-05 3.23356585E-06 1.93488342E-05 3 5 1.24515353E-05 1.03722911E-06 6.49157819E-06-4.15956566E-04 1.73610536E-04 - 3 6-1.81934864E-05-2.50787965E-05-4.34082567E-06-4.74216872E-05 2.62878754E-05 + 3 6-1.81934864E-05-2.50787965E-05-4.34082568E-06-4.74216872E-05 2.62878754E-05 3 7 1.13996376E-05-1.40296842E-05-1.15038399E-04 5.63970327E-05-2.43237820E-04 3 8 2.17211767E-04-2.63075423E-07-1.18034596E-04-3.11224175E-05-2.41449153E-05 3 9-6.59323799E-05 1.46956885E-03 1.03724138E-03-3.16923157E-04-1.32026723E-03 3 10 1.11406952E-05 1.33151789E-04-4.83971886E-05 5.35863112E-07 1.66165559E-05 3 11-3.58520693E-05 3.41258786E-04 3.00383090E-04-1.79516500E-04 1.08338516E-05 3 12 5.61507820E-05-3.57960625E-05-3.17747462E-05-1.75308362E-04 9.42077797E-04 - 3 13-1.07160863E-03 2.33174883E-04-2.56934609E-04 1.96412595E-04 5.30930268E-05 - 3 14 7.04550628E-06 1.89861531E-06-9.59061062E-06-2.82161016E-04-2.99935782E-05 + 3 13-1.07160863E-03 2.33174883E-04-2.56934609E-04 1.96412598E-04 5.30930269E-05 + 3 14 7.04550627E-06 1.89861531E-06-9.59061063E-06-2.82161016E-04-2.99935782E-05 3 15-8.39356331E-05 5.53597597E-05 9.95891837E-01 2.32677522E-02-6.69247476E-04 3 16-6.14283543E-04-2.25956872E-03-1.48029367E-02 1.41063096E-03 1.24845298E-03 - 3 17 4.52814844E-03-6.42071177E-06-5.16227609E-06-6.00699644E-06 2.80568742E-05 + 3 17 4.52814844E-03-6.42071154E-06-5.16227608E-06-6.00699644E-06 2.80568742E-05 3 18 4.67265182E-05 1.94673547E-04 6.17991312E-05-2.34374435E-05-1.22603645E-04 3 19 4.06211819E-06 1.05649927E-04-5.31993369E-05 5.95510122E-05 1.23585060E-05 3 20 2.31983695E-04 4.16634570E-04-7.80581530E-05 9.42312020E-05 1.70179014E-04 @@ -267,7 +267,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 3 22 2.64518491E-03 1.80229076E-03 6.91039190E-03 3.47440980E-04 6.77126886E-06 3 23 1.86859378E-04-1.62310268E-05-4.95123508E-05 7.43398777E-05-1.65730010E-03 3 24-8.80871196E-05-4.09902720E-04 7.39490437E-06 7.53422059E-06 2.09555129E-05 - 3 25 7.62735435E-05 8.37457892E-05 1.13292388E-04-7.91639650E-08-2.98272292E-05 + 3 25 7.62735435E-05 8.37457892E-05 1.13292388E-04-7.91639657E-08-2.98272292E-05 3 26 2.74651471E-05 1.05043615E-04-5.58303714E-05-2.31447004E-04 8.76328722E-05 3 27 4.94953438E-04-5.50091320E-05-2.64238996E-04 4 1-1.53313820E-05-7.76454350E-05-1.05476342E-04-6.85992286E-05-8.32394599E-06 @@ -275,7 +275,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 4 3-1.18558333E-04-3.61361844E-05 6.23881821E-06-1.19572871E-05 4.92751623E-04 4 4 3.64321968E-04-3.73712115E-04 2.10806097E-04 7.48056456E-06 2.94848107E-05 4 5 1.15736690E-05 9.58444134E-05-3.07399592E-05-8.73089951E-04 8.42607485E-04 - 4 6-4.59865607E-04 3.10463214E-04-3.47690138E-06-2.75863265E-05 4.60712547E-05 + 4 6-4.59865607E-04 3.10463214E-04-3.47690139E-06-2.75863265E-05 4.60712547E-05 4 7-2.29023403E-05 1.39061369E-05 4.46739707E-04 2.81138995E-04-2.35940826E-04 4 8 1.55608471E-04-1.18168443E-06-8.24949028E-06 4.40165856E-06-9.36563415E-06 4 9 5.78881485E-06 1.50212567E-04 6.71516561E-05 8.62974371E-05-4.26629354E-05 @@ -284,50 +284,50 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 4 12-1.66212145E-05 2.26894784E-05 2.12812944E-04-4.95502878E-05-3.62303867E-03 4 13-3.76877770E-04 1.18995622E-03-4.89932637E-04 9.95894719E-01 2.36009965E-02 4 14-1.18158188E-03 1.85829941E-03-9.64981325E-04-1.66696782E-02 2.35204806E-03 - 4 15-4.19748884E-03 2.09921521E-03-1.90575246E-04 4.58499312E-05 2.96076812E-06 - 4 16 3.79211394E-06-4.80939427E-06-2.79746106E-04-2.09075595E-05 4.21857082E-05 + 4 15-4.19748884E-03 2.09921521E-03-1.90575248E-04 4.58499312E-05 2.96076812E-06 + 4 16 3.79211394E-06-4.80939426E-06-2.79746106E-04-2.09075595E-05 4.21857082E-05 4 17 9.33498476E-05 6.07876030E-04-5.06686125E-04-1.23651373E-04-4.69931952E-05 4 18-1.30162505E-05 2.60259106E-03 8.26353166E-04 1.16008622E-03-1.69910973E-04 4 19 1.85139074E-04 5.07940485E-04 3.93640937E-06 5.28189590E-05-5.68427805E-06 4 20 5.30683079E-03 6.08984304E-03-7.48500029E-03 4.12503448E-03-5.11082546E-06 4 21-5.04345789E-05-2.14207429E-05 3.41607651E-05-1.78336112E-05 2.94536207E-04 - 4 22 3.06594425E-04-1.00795951E-04 1.63723225E-04-6.29080674E-06-1.03071834E-05 + 4 22 3.06594425E-04-1.00795951E-04 1.63723225E-04-6.29080683E-06-1.03071834E-05 4 23-1.16662158E-06 1.47669037E-05 1.23748959E-05 1.29339727E-04 1.30595352E-04 4 24-8.19944236E-05-7.12027157E-05-2.14526964E-05 1.23898214E-04-3.33121493E-05 4 25 4.16098956E-04 2.64713327E-05 1.88981258E-04-5.88696086E-05-2.10687491E-04 4 26-1.52699630E-05 1.06094463E-05 3.65118508E-06 2.40365452E-05 2.43046248E-06 4 27 1.35962015E-05-1.54987679E-05-4.05805112E-05 - 5 1-3.20351475E-05-1.66741090E-04 7.30239617E-05 1.32424192E-04-2.92597389E-05 - 5 2 6.08564470E-05-1.10931493E-03-1.18917380E-03 1.77745690E-04-3.03942642E-05 + 5 1-3.20351476E-05-1.66741090E-04 7.30239617E-05 1.32424192E-04-2.92597389E-05 + 5 2 6.08564472E-05-1.10931493E-03-1.18917380E-03 1.77745690E-04-3.03942642E-05 5 3-2.31487769E-04-2.43988654E-05 2.43466641E-05-1.14349220E-05 1.85961215E-03 - 5 4 3.45723282E-04-1.07419542E-03 4.86345366E-04-2.44028406E-05-1.88935164E-04 + 5 4 3.45723282E-04-1.07419542E-03 4.86345366E-04-2.44028407E-05-1.88935164E-04 5 5 8.61662788E-06 1.52469582E-05-8.09972218E-06 1.90722439E-03-9.79761772E-04 - 5 6-7.02106715E-04 5.78772096E-05 3.60472755E-06 2.08294987E-05 1.59386118E-05 - 5 7 1.76980743E-05-6.01350623E-06-1.01039226E-03 5.38316314E-04 6.12301054E-04 - 5 8-1.10066699E-04-1.34026729E-05-9.26059286E-05 3.34235854E-05-8.35386882E-06 + 5 6-7.02106715E-04 5.78772097E-05 3.60472749E-06 2.08294987E-05 1.59386118E-05 + 5 7 1.76980743E-05-6.01350623E-06-1.01039226E-03 5.38316314E-04 6.12301053E-04 + 5 8-1.10066699E-04-1.34026727E-05-9.26059286E-05 3.34235854E-05-8.35386882E-06 5 9 1.87727168E-05 7.64824465E-04 2.15106288E-04 2.73721388E-05-1.15494163E-04 5 10 2.34247880E-03-6.37499478E-04 1.38281134E-04 1.34918470E-04-9.05258608E-06 - 5 11 6.09165185E-03-3.03349193E-03-2.71355142E-03 2.69078015E-04-3.58534307E-05 + 5 11 6.09165185E-03-3.03349193E-03-2.71355142E-03 2.69078015E-04-3.58534308E-05 5 12 3.77308213E-05 1.38721292E-05 2.01062668E-04-4.31315933E-05-2.07099393E-03 5 13-2.23145417E-04-3.57993926E-04-4.05607395E-05-3.48304152E-04 5.07483964E-04 5 14-1.94559525E-04 2.55356547E-04-1.43521028E-04-1.73394548E-03 1.28478365E-03 5 15-5.93187093E-04 5.58770472E-04 7.26436816E-06 1.22806099E-04 1.07008508E-06 5 16 4.11267616E-06-1.45861846E-05-6.44303148E-04-3.38866481E-05 7.42957092E-05 5 17 2.11300823E-04-1.17181847E-04 3.60573674E-04 1.14762838E-04-9.35867975E-05 - 5 18 7.20624936E-05-3.16599395E-04-6.14076782E-04 1.12547425E-03-5.80194437E-04 + 5 18 7.20624936E-05-3.16599394E-04-6.14076781E-04 1.12547425E-03-5.80194437E-04 5 19 9.96197791E-01 2.42652687E-02-4.47167316E-04-7.35864330E-04 1.35954876E-04 - 5 20-1.10990667E-02-1.11064877E-03-5.08152875E-03 1.45074306E-03-2.26215680E-04 + 5 20-1.10990667E-02-1.11064877E-03-5.08152875E-03 1.45074306E-03-2.26215679E-04 5 21 1.67210780E-05-6.62977730E-05 2.77777199E-05-2.63971382E-05 1.20369196E-04 - 5 22 6.93187301E-04 1.33598360E-05 5.25389149E-04 3.22833860E-07-4.00741792E-07 - 5 23-6.44499178E-06-1.10270582E-05 1.49388753E-05 1.12892443E-04 3.55874666E-05 + 5 22 6.93187301E-04 1.33598360E-05 5.25389149E-04 3.22833860E-07-4.00741798E-07 + 5 23-6.44499179E-06-1.10270582E-05 1.49388753E-05 1.12892443E-04 3.55874666E-05 5 24 1.35263612E-04-1.36602543E-04 3.67036336E-04 3.12324018E-04-1.00908278E-04 5 25-1.02093520E-04 3.51922798E-05 3.68515318E-04 7.55749274E-06 3.09497765E-04 5 26-4.78391452E-05-1.61980429E-04 2.14684864E-05-1.83482533E-04-1.07022047E-05 5 27 1.42624446E-05-4.08056321E-05-9.81873972E-05 - 6 1-9.76058645E-06-6.17190681E-05 4.10409688E-05 2.02454481E-05 2.13102460E-05 - 6 2-1.61116367E-04 2.74731489E-05-5.66697392E-05 2.69369116E-05-1.55367151E-05 - 6 3-7.74868920E-05 1.32114607E-04 2.38492882E-05-4.10469450E-05 2.32072087E-04 - 6 4-6.15407311E-04-8.11941682E-04 7.33247251E-05-4.67355860E-06-2.84119169E-05 + 6 1-9.76058652E-06-6.17190681E-05 4.10409688E-05 2.02454481E-05 2.13102460E-05 + 6 2-1.61116367E-04 2.74731489E-05-5.66697391E-05 2.69369116E-05-1.55367152E-05 + 6 3-7.74868920E-05 1.32114607E-04 2.38492882E-05-4.10469450E-05 2.32072086E-04 + 6 4-6.15407312E-04-8.11941682E-04 7.33247251E-05-4.67355864E-06-2.84119169E-05 6 5 1.34015787E-06-5.67309254E-06 1.16078560E-05 3.21142785E-04-1.92561363E-05 6 6 1.56855888E-04-6.69636298E-05-1.38051985E-05-8.76339294E-05 2.87604140E-05 6 7 6.43204980E-06 2.65407942E-05 4.27041046E-04-5.01908939E-04 1.84913379E-04 @@ -335,43 +335,43 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 6 9-7.79137344E-05 3.83587480E-03 2.42574506E-03-6.32435991E-05 5.10652392E-04 6 10-1.64870163E-05-7.45450760E-05 6.23418436E-05-4.71353084E-05-1.68055336E-06 6 11 3.46172928E-04 4.44874940E-04 1.19275398E-04-1.40658070E-04-7.78789479E-05 - 6 12 3.96192520E-05-1.13477471E-04-9.69542951E-06-6.89233308E-05 2.66094206E-04 + 6 12 3.96192519E-05-1.13477471E-04-9.69542951E-06-6.89233308E-05 2.66094206E-04 6 13-1.51276930E-03-4.37231478E-04 5.44786204E-04 9.20347714E-07-1.06393167E-05 6 14 4.69029102E-07-1.72157309E-05 1.84989773E-05-7.22381848E-05 1.13553777E-04 6 15 5.18332158E-05-3.30102193E-05-3.51757163E-04 2.77920020E-04-9.52841338E-05 6 16-7.46792856E-05-3.19326330E-04-4.53777380E-04-3.23146816E-05 1.94590180E-04 6 17 9.74882091E-04 6.28921477E-06-5.22714212E-05 8.62007669E-05-1.85097199E-04 6 18-1.31512185E-05-2.98993438E-04-3.57447043E-04 6.46042912E-04-5.44040036E-05 - 6 19 2.30568597E-04 1.29937686E-05 6.32383232E-05-3.84648208E-05-3.09605925E-05 + 6 19 2.30568596E-04 1.29937686E-05 6.32383232E-05-3.84648208E-05-3.09605925E-05 6 20 3.47391284E-04-4.99405057E-04-2.60306770E-04 5.80279595E-05 9.96236518E-01 6 21 2.39279046E-02 1.10289457E-03-3.71494678E-05 1.24630324E-04-1.08638859E-02 6 22 1.79190606E-03 7.35640293E-04 1.91005504E-03-8.14493317E-05 3.92102824E-04 6 23 1.03153775E-04-2.64441006E-06 1.49769804E-04-2.18571293E-05-1.04902060E-03 - 6 24-4.07991850E-05-6.78134178E-04 1.66698458E-04 7.11472593E-05-6.58540393E-06 - 6 25 1.16271032E-05-5.22432119E-05 3.05293521E-04-1.76752853E-05 6.29187624E-06 + 6 24-4.07991850E-05-6.78134178E-04 1.66698458E-04 7.11472593E-05-6.58540392E-06 + 6 25 1.16271032E-05-5.22432119E-05 3.05293521E-04-1.76752853E-05 6.29187623E-06 6 26-2.08417880E-05 1.52900646E-05-1.74623470E-04 2.75690826E-04-1.05719529E-04 6 27 2.42695851E-04-1.70912030E-04 4.74054528E-04 - 7 1 2.84256749E-05 1.00836987E-04 1.10323133E-04-4.22003757E-06 2.03623079E-06 + 7 1 2.84256750E-05 1.00836987E-04 1.10323133E-04-4.22003757E-06 2.03623079E-06 7 2-3.57513402E-03 8.17171441E-04-2.70726400E-03 1.04897048E-03 7.08869075E-03 7 3-8.66704866E-04 1.48654694E-05 1.45391405E-04-1.99769949E-05 9.47313301E-03 7 4 1.00950854E-03-4.84828591E-03 2.17845757E-03-1.74938672E-04-2.84237205E-04 - 7 5 3.79918267E-05-9.75537897E-06-5.77082060E-06 4.24044719E-03-2.34629649E-03 - 7 6-2.76839675E-04-3.28239628E-04 3.76928612E-05 1.22447411E-04 1.53941555E-04 + 7 5 3.79918268E-05-9.75537897E-06-5.77082060E-06 4.24044719E-03-2.34629649E-03 + 7 6-2.76839675E-04-3.28239628E-04 3.76928613E-05 1.22447411E-04 1.53941555E-04 7 7-1.06509577E-05 1.71784070E-05-4.47678587E-03 1.28807494E-03 2.27249135E-03 - 7 8-5.59367137E-04 4.25779637E-06-1.41353641E-04 1.79311001E-04-1.65747315E-05 + 7 8-5.59367137E-04 4.25779630E-06-1.41353641E-04 1.79311001E-04-1.65747315E-05 7 9-4.62320621E-05 2.71432220E-03 9.33341211E-04 1.73791587E-04 5.94333516E-04 7 10 9.23015762E-03-8.01728382E-04 5.95084319E-05-2.90717742E-04 1.09810109E-04 7 11 1.01518784E-02-5.46211554E-04 7.30286685E-03-2.17543757E-03 9.96244893E-01 7 12 2.58242216E-02-1.03125156E-03-3.14825103E-05 8.83800866E-05-2.37761584E-02 - 7 13-5.82204269E-03 7.75530252E-04-2.45133189E-03-4.16605526E-06-7.79794465E-05 + 7 13-5.82204269E-03 7.75530253E-04-2.45133189E-03-4.16605527E-06-7.79794465E-05 7 14 1.39662748E-05-1.88362170E-05-6.63795003E-06 3.09047679E-05-1.11258240E-04 7 15 6.24826027E-05 4.26205045E-05 1.58878405E-05 7.68695051E-05-1.20947444E-04 7 16 2.38272998E-05 7.35800422E-05-1.59905104E-03 1.03159883E-04 9.71735516E-05 - 7 17 3.87417196E-04-2.39521168E-06-9.42193437E-05-3.14410131E-05-5.56631388E-05 + 7 17 3.87417196E-04-2.39521167E-06-9.42193437E-05-3.14410131E-05-5.56631388E-05 7 18 1.96605790E-05 3.52535361E-04 2.17664350E-04 1.40338052E-04 2.65394454E-05 - 7 19 1.82453367E-05-1.39816649E-04 3.44725418E-05-4.44022931E-06 6.17747732E-05 + 7 19 1.82453368E-05-1.39816649E-04 3.44725418E-05-4.44022932E-06 6.17747732E-05 7 20 1.84720395E-03 1.13313260E-03 6.95947558E-04-2.16783861E-04 4.19005076E-05 - 7 21 9.97873670E-05-1.44725554E-04-2.81188512E-05-1.39207009E-04 1.24979459E-04 + 7 21 9.97873669E-05-1.44725554E-04-2.81188512E-05-1.39207009E-04 1.24979459E-04 7 22 3.51176226E-03 3.35781997E-04 1.43271059E-03-5.58261576E-05 6.25880348E-04 7 23 2.00524845E-04 5.63095196E-05 1.71470310E-04-1.37386114E-03-1.16098865E-03 7 24-4.02389925E-04-9.53252292E-04 3.62317506E-05 2.03145156E-04-1.11474651E-04 @@ -380,26 +380,26 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 7 27-2.59629658E-04-4.18939745E-05 6.78479134E-06 8 1 5.72941669E-02 5.48193131E-04 2.21681023E-04-1.93723354E-06 4.07880043E-05 8 2 5.33182889E-03-2.56673581E-03 7.76993916E-04-8.02325351E-04-6.44026935E-04 - 8 3 1.95904805E-05 3.30802244E-05 3.31075679E-05 4.01950164E-06-9.09523616E-04 + 8 3 1.95904804E-05 3.30802244E-05 3.31075679E-05 4.01950163E-06-9.09523616E-04 8 4-1.24491824E-03 4.52592586E-04-3.72018453E-04 1.20272944E-03 5.25860270E-05 8 5 2.58134203E-05 8.62839811E-05-2.35601455E-05-1.68020536E-03 1.22988710E-03 - 8 6-2.10062974E-05 2.61074124E-04-1.02315798E-03-1.96904969E-04 2.24894420E-05 + 8 6-2.10062974E-05 2.61074124E-04-1.02315798E-03-1.96904968E-04 2.24894420E-05 8 7 2.69437963E-05-4.65311731E-06 2.08591586E-03-7.27568837E-04-8.49606596E-04 8 8 1.41150634E-04-1.37439344E-05-4.02395745E-05 1.94579379E-05-5.48494348E-06 8 9-6.10465413E-06 5.17921502E-04 2.06316888E-04 3.53957826E-06 2.89170442E-05 8 10 9.94479637E-01 2.55895478E-02-2.20018512E-04-6.95679858E-05-2.60266895E-05 8 11-2.21095083E-02 1.02863756E-03-7.57328204E-04 5.48670253E-04-9.64675001E-03 8 12-1.09776263E-03-1.76327891E-04 2.62398108E-04-1.05018060E-04 7.48609405E-03 - 8 13 1.62349114E-03-3.62792107E-03 1.36547921E-03 7.10345347E-06-7.08076769E-06 + 8 13 1.62349114E-03-3.62792107E-03 1.36547921E-03 7.10345346E-06-7.08076769E-06 8 14 2.44063115E-05-1.69837557E-05 4.24871377E-06-2.51307216E-04-1.40275971E-04 - 8 15-3.04696464E-04 9.79154078E-05 8.46493776E-06 1.11984497E-04-3.14977308E-05 + 8 15-3.04696464E-04 9.79154078E-05 8.46493777E-06 1.11984497E-04-3.14977308E-05 8 16 1.90449934E-05-2.04637937E-05-6.01416867E-04 2.46106704E-05 1.59909600E-05 8 17 2.34272468E-04 1.23493755E-05 5.06341752E-05-4.30175610E-05-2.77578106E-05 8 18 6.30339487E-06-7.25373174E-04-1.74623459E-04 1.67389697E-05-7.15068904E-05 8 19-2.58826743E-03-7.88251678E-04-1.03153246E-04-2.02164724E-04 5.44540945E-05 - 8 20 5.72477318E-03 8.31038087E-04 2.50857413E-03-6.98997257E-04 2.30635550E-05 + 8 20 5.72477318E-03 8.31038087E-04 2.50857413E-03-6.98997257E-04 2.30635549E-05 8 21 2.90286375E-05-9.20057518E-05 2.24713168E-05 1.00491634E-05-1.04501717E-05 - 8 22 5.85392094E-04 1.36216353E-04 4.73791210E-04 9.99103293E-06 2.00125220E-05 + 8 22 5.85392094E-04 1.36216353E-04 4.73791210E-04 9.99103294E-06 2.00125220E-05 8 23-9.27387274E-06 1.83312573E-06-6.86666758E-06-3.81716948E-04-4.19904812E-04 8 24 3.01767459E-04-1.73709271E-04 1.26777026E-04 1.90779274E-04-1.10326874E-04 8 25 4.02783802E-04-4.53263418E-05-2.24878579E-04-3.88978010E-05-2.30740663E-04 @@ -408,11 +408,11 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 9 1 9.92684855E-01 2.52521093E-02-3.86349534E-04 3.50507049E-04-2.19162329E-04 9 2-2.21133989E-02 3.43887186E-03-4.84157341E-03 2.39617989E-03 1.40838690E-03 9 3-2.86370425E-04-5.66985380E-05 4.56034684E-05-2.74762062E-05 3.71798208E-03 - 9 4 1.54303561E-03-1.76417337E-03 9.36082798E-04 4.50099077E-02-1.55074028E-05 + 9 4 1.54303561E-03-1.76417337E-03 9.36082798E-04 4.50099077E-02-1.55074029E-05 9 5 1.36439757E-04 1.20108297E-04-1.40228341E-05 9.62498917E-03-4.87349480E-03 9 6-1.90638774E-03-3.46690376E-04 4.15650100E-02 1.13608851E-03-9.35428490E-05 9 7 1.04524229E-04-5.70225495E-05-5.18058757E-03 1.33845822E-03 2.15895835E-03 - 9 8-4.82894393E-04-6.22632867E-06-1.71967162E-05-6.33950027E-06-2.75569840E-06 + 9 8-4.82894393E-04-6.22632906E-06-1.71967162E-05-6.33950027E-06-2.75569840E-06 9 9 5.96328861E-06 1.23169868E-05 1.23208348E-05 1.99493385E-05-2.80246932E-05 9 10-5.76072271E-02-2.57982351E-03-2.68214554E-04-1.22571003E-04-1.38307745E-05 9 11 1.11865941E-02 4.04933020E-03 4.49996086E-03-6.92525808E-04 5.63591700E-04 @@ -423,56 +423,56 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 9 16 2.66084216E-06 1.18811071E-06 1.03451087E-04-6.84609950E-06-1.58514014E-05 9 17-3.53031454E-05-9.81859885E-06-1.28060396E-04-1.76040118E-05-1.42005423E-05 9 18-2.62659770E-06 5.53841353E-04 2.88570947E-04 1.32872903E-04 4.22484507E-05 - 9 19 1.49430216E-04-1.34740458E-04 5.69439857E-07 6.12339240E-06 3.00501361E-06 - 9 20 1.34269766E-03 8.12973123E-04 6.66033744E-04-1.77891672E-05 2.79569305E-06 + 9 19 1.49430216E-04-1.34740458E-04 5.69439855E-07 6.12339240E-06 3.00501361E-06 + 9 20 1.34269766E-03 8.12973123E-04 6.66033744E-04-1.77891672E-05 2.79569312E-06 9 21-4.15218798E-05-2.15192200E-05 1.00082106E-05-5.06582667E-06-5.72085572E-05 9 22-4.27862623E-05-3.92313329E-05-6.35174857E-05-4.05190436E-06-5.02100444E-05 9 23-1.93379372E-05 1.08251196E-05-1.09630082E-05-1.46856466E-04 1.49639160E-04 - 9 24-1.37803170E-04 9.01311812E-05-4.00998402E-07 1.52715395E-04-3.68988236E-04 + 9 24-1.37803170E-04 9.01311812E-05-4.00998400E-07 1.52715395E-04-3.68988236E-04 9 25 7.82890070E-04 9.02478171E-05 6.54143668E-04 1.18126522E-05 1.14121172E-03 - 9 26-5.22520507E-05-3.34739958E-04-1.85104106E-07-5.62123694E-06-2.33488678E-07 + 9 26-5.22520507E-05-3.34739957E-04-1.85104106E-07-5.62123695E-06-2.33488678E-07 9 27 1.77499638E-05-8.29355583E-06-1.73497738E-05 10 1-4.34107193E-02-1.03396680E-03-5.23727058E-05-1.41219398E-04 3.86726875E-05 10 2-3.13150456E-03 1.11698925E-03-1.46965701E-03 7.37774688E-04 6.74288863E-02 -10 3 5.91945023E-04-2.17018441E-04-8.93209036E-06-3.93589888E-05 8.88197349E-03 +10 3 5.91945023E-04-2.17018441E-04-8.93209037E-06-3.93589888E-05 8.88197349E-03 10 4 3.19452939E-03-2.51158033E-03 1.54627106E-03 4.37109138E-02 5.33507691E-05 10 5 1.26919142E-04-1.45217925E-04 7.67953726E-05 8.47882374E-03-4.14511901E-03 10 6 1.61072384E-03-1.42257086E-03 9.91969676E-01 2.51055569E-02-2.37732222E-04 10 7-3.59198186E-04 6.59327212E-05-2.05913920E-02 2.53463224E-03 4.68557187E-03 -10 8-1.12713286E-03-7.88004948E-06-2.19866588E-05-4.60194581E-06 6.78797856E-06 +10 8-1.12713286E-03-7.88004906E-06-2.19866587E-05-4.60194581E-06 6.78797856E-06 10 9 1.44193958E-06 6.31060546E-05 2.46960048E-05-3.00324512E-05 1.16949584E-05 10 10 3.49366071E-03-4.52438292E-05-6.90397680E-05-1.01333457E-04 2.08293873E-05 10 11 1.48043078E-03 1.79065527E-03 1.85093308E-03-2.56735836E-04-5.32571764E-04 -10 12 5.42906762E-06-6.48679333E-05-7.76168166E-05 1.39972318E-05-3.45427273E-03 +10 12 5.42906760E-06-6.48679333E-05-7.76168166E-05 1.39972318E-05-3.45427273E-03 10 13-1.69241328E-03-1.15371385E-03 8.57028523E-05-1.84308532E-06-2.34428977E-05 10 14 1.01457599E-05 9.58153036E-06-8.16478667E-07 1.73519926E-04-7.14167534E-05 10 15-3.02959815E-05-1.00623723E-05-9.57142700E-07-1.65818108E-05-1.29586352E-06 10 16-4.51836403E-06 7.87661738E-07 6.78149789E-05-1.52948167E-05 8.17774105E-06 -10 17-1.80976373E-05 2.05610394E-06 2.83079194E-05-5.57285748E-06 2.22149314E-06 +10 17-1.80976373E-05 2.05610394E-06 2.83079195E-05-5.57285748E-06 2.22149314E-06 10 18-1.13533024E-06-2.06678409E-04-4.77828914E-05-5.15481489E-05-1.65155107E-06 -10 19-1.68181800E-05-3.82684272E-05 1.03411912E-05 3.42984548E-05-9.29232843E-06 -10 20 1.26477071E-03 8.51654507E-06 7.21811404E-04-2.35563599E-04 5.26918662E-06 +10 19-1.68181799E-05-3.82684272E-05 1.03411912E-05 3.42984548E-05-9.29232843E-06 +10 20 1.26477071E-03 8.51654504E-06 7.21811404E-04-2.35563599E-04 5.26918658E-06 10 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4-3.32756645E-03 5.24027400E-03-2.53781205E-03-1.08474891E-02-9.55122731E-05 11 5 5.68059189E-05-1.16158203E-04 5.21745783E-05-4.76525987E-03 2.58320424E-03 11 6-2.83738619E-05 5.44462323E-04-6.74688729E-02-2.83894786E-03 2.16931305E-04 11 7 1.06476023E-04 4.45873071E-06 1.15850254E-02-4.18999614E-03-3.72289367E-03 -11 8 4.63943333E-04-4.07106178E-05-8.28127098E-05 2.59307629E-05 6.14541166E-06 +11 8 4.63943333E-04-4.07106186E-05-8.28127098E-05 2.59307629E-05 6.14541166E-06 11 9-7.99375399E-07 8.43165751E-04 3.30031936E-04-7.81413124E-06 8.41647465E-05 -11 10 4.41939704E-04 1.35449199E-04 1.98384715E-05-7.15385980E-05 3.49573254E-05 +11 10 4.41939705E-04 1.35449199E-04 1.98384715E-05-7.15385980E-05 3.49573254E-05 11 11-4.31907879E-03-8.58423598E-04-2.43793149E-03 7.02213159E-04-7.53550775E-03 11 12-1.23071536E-03-2.09548799E-04-2.03262715E-04 7.65292479E-05 1.08548487E-02 -11 13 5.18922949E-03 2.22929854E-03-2.24250056E-05-2.68175107E-06-4.53282884E-05 -11 14 6.06452935E-07-7.33609005E-07-9.41609103E-07 2.74150773E-04-5.17509888E-05 +11 13 5.18922949E-03 2.22929854E-03-2.24250055E-05-2.68175107E-06-4.53282884E-05 +11 14 6.06452935E-07-7.33609004E-07-9.41609103E-07 2.74150773E-04-5.17509888E-05 11 15 5.51389490E-05-2.50763321E-05 8.47758434E-06 1.24534132E-04-1.06026918E-05 11 16-1.95073549E-05-8.51686420E-06-6.89165500E-04-7.10759052E-05 9.52344753E-05 11 17 2.46654968E-04-1.80902572E-07-3.12326941E-05-1.34067631E-05-3.88184407E-05 @@ -481,7 +481,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 11 20-5.42702795E-04-2.65737781E-04 1.00199741E-04-1.29109999E-04 1.48661418E-05 11 21-6.38019336E-06-1.08689357E-04-2.43591371E-05 2.66593844E-05 2.07180473E-04 11 22 1.07609359E-03 1.24978583E-04 3.93366317E-04-2.40698074E-06-1.29877850E-04 -11 23-1.57506945E-05 9.24695472E-06 2.27357057E-05 6.99135310E-04 6.19810070E-05 +11 23-1.57506945E-05 9.24695471E-06 2.27357057E-05 6.99135310E-04 6.19810069E-05 11 24-2.41476411E-04-1.01492878E-04 4.86761372E-05 6.65848620E-05 7.73626467E-05 11 25 6.10982638E-04-3.93270089E-04 7.53081347E-04-3.21511368E-05-4.56655860E-04 11 26 4.35172543E-05 9.59356557E-04-2.59002304E-05-3.70859900E-05-2.41043706E-05 @@ -490,54 +490,54 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 12 2 1.25321536E-02-1.56185949E-03 4.92122820E-03-2.02783287E-03 7.86068631E-03 12 3 3.85513583E-04-1.23413351E-04-2.11495441E-05-1.66284368E-05-5.55014908E-03 12 4-1.44900101E-03 2.27172523E-03-1.09917519E-03 9.94174571E-01 2.54617384E-02 -12 5-5.12937579E-04-1.78130761E-05-1.11092738E-04-2.30134284E-02 6.61069808E-03 +12 5-5.12937579E-04-1.78130762E-05-1.11092738E-04-2.30134284E-02 6.61069808E-03 12 6 3.16649308E-04 1.26882476E-03-4.67043404E-02-2.33043672E-03-3.60662344E-05 12 7 2.15307711E-04-8.16634683E-05 1.15529724E-02-1.01146785E-03-5.31977372E-03 -12 8 1.66075594E-03-6.56914731E-06-1.48386890E-05 1.16162003E-06-1.95331696E-06 +12 8 1.66075594E-03-6.56914806E-06-1.48386890E-05 1.16162003E-06-1.95331696E-06 12 9 4.09031440E-06 1.34705321E-04 6.20026070E-05 3.03129481E-05 2.26771654E-05 12 10 1.29749745E-03 2.12487257E-04-1.67471324E-05-4.20879735E-05 1.49654332E-05 -12 11-4.92646160E-03-3.23089982E-03-1.69340870E-03-9.18802351E-05 4.91270976E-05 -12 12-2.56757857E-04-7.73635176E-05-4.33688558E-06 5.66304363E-06 3.02720861E-03 +12 11-4.92646160E-03-3.23089982E-03-1.69340870E-03-9.18802352E-05 4.91270975E-05 +12 12-2.56757857E-04-7.73635176E-05-4.33688557E-06 5.66304363E-06 3.02720861E-03 12 13 2.79784290E-03 1.04114988E-03 1.32796553E-04 2.17568155E-06 1.42384792E-05 12 14-1.25763632E-05-2.49417642E-05 4.71718786E-06-3.91463722E-04 3.91893303E-05 -12 15-3.54602930E-05 2.74692802E-05 2.04528144E-07 3.93669340E-06 5.52365353E-06 -12 16 1.20726836E-06 1.13851536E-06-5.87133801E-05-3.38152368E-05 5.02760362E-06 +12 15-3.54602930E-05 2.74692802E-05 2.04528143E-07 3.93669340E-06 5.52365353E-06 +12 16 1.20726836E-06 1.13851535E-06-5.87133801E-05-3.38152368E-05 5.02760362E-06 12 17 2.17465254E-05-5.05610472E-06-7.71832423E-05-9.96984577E-07 1.54404928E-06 12 18 1.57708185E-06 5.16408149E-04 1.47770973E-04-5.86197498E-06 4.16569939E-05 -12 19-1.77066646E-05-9.12223054E-05 9.28097859E-06-1.66683496E-05 8.31429932E-06 -12 20-4.79999791E-04 8.38732598E-04-4.19929163E-04 3.35583151E-04-2.96807918E-06 +12 19-1.77066645E-05-9.12223054E-05 9.28097859E-06-1.66683496E-05 8.31429932E-06 +12 20-4.79999791E-04 8.38732598E-04-4.19929163E-04 3.35583151E-04-2.96807914E-06 12 21-2.90944280E-05-4.54292110E-06 1.16337598E-05 4.03738395E-07 1.94491795E-04 -12 22 2.71953354E-04-4.06980647E-05-3.77717397E-05-6.62564783E-06-9.53825708E-05 +12 22 2.71953354E-04-4.06980647E-05-3.77717397E-05-6.62564782E-06-9.53825708E-05 12 23-9.38839585E-06 1.66654097E-05 1.40470135E-05 7.75122949E-04 2.97717293E-04 12 24-1.48402832E-04-1.80172003E-05-3.51984757E-05 5.23172961E-05 2.17225500E-05 12 25 8.56107234E-04-4.79813245E-05-4.73979089E-04-3.98433295E-04 7.59256973E-04 12 26 3.16774746E-05 9.92716595E-04-3.22091418E-06 1.12458711E-05-5.73715900E-06 12 27 6.37132900E-06-9.14778170E-06-2.76371499E-06 -13 1 3.86828738E-06-1.32068358E-05 1.48981475E-05-6.64064046E-06 1.09708934E-05 -13 2-2.13852227E-04 5.83039446E-05 2.73775683E-05-7.67902708E-06 3.14194137E-05 -13 3-1.93585839E-05 1.88099966E-05-4.89263599E-06-7.06599556E-06-4.05020037E-06 -13 4 4.03927494E-04 6.28746531E-05 4.26381745E-05 5.08124728E-06 5.88251337E-07 +13 1 3.86828776E-06-1.32068357E-05 1.48981475E-05-6.64064046E-06 1.09708934E-05 +13 2-2.13852227E-04 5.83039446E-05 2.73775683E-05-7.67902708E-06 3.14194145E-05 +13 3-1.93585839E-05 1.88099966E-05-4.89263599E-06-7.06599555E-06-4.05020042E-06 +13 4 4.03927494E-04 6.28746531E-05 4.26381745E-05 5.08124802E-06 5.88251358E-07 13 5 8.25445492E-06-2.15453419E-06 4.53159964E-06-1.31531824E-04 1.20599252E-05 -13 6-4.61401402E-05 1.90213011E-05 1.84918498E-06-2.02587233E-05 1.09804605E-05 +13 6-4.61401402E-05 1.90213011E-05 1.84918449E-06-2.02587233E-05 1.09804605E-05 13 7 1.22181397E-05 3.00451360E-06-1.57990379E-04 1.04598209E-04-1.67325777E-04 13 8 6.83739444E-05 9.96211421E-01 2.62850170E-02 3.72320016E-04 3.81088413E-05 13 9 8.25180877E-06-1.96503410E-02-1.53348228E-03-1.33107841E-04-5.39807785E-04 -13 10 1.06980765E-05-2.21999930E-08 5.98251322E-06-1.29831221E-05-2.97484607E-06 -13 11-6.81588174E-06 3.96531998E-04 4.02813532E-04-8.74380552E-05-5.82756983E-05 +13 10 1.06980766E-05-2.21999907E-08 5.98251322E-06-1.29831221E-05-2.97484607E-06 +13 11-6.81588176E-06 3.96531998E-04 4.02813532E-04-8.74380552E-05-5.82756983E-05 13 12-1.06320726E-04-7.42003512E-05-1.59902746E-05-5.02117568E-05 1.31795153E-03 -13 13-1.20647427E-03 2.26690757E-04-8.21643047E-05-4.43229572E-07-3.62405816E-06 -13 14 5.16700619E-07 6.02353854E-06 4.58299791E-07 3.81617787E-05-3.52875952E-05 +13 13-1.20647427E-03 2.26690757E-04-8.21643047E-05-4.43229570E-07-3.62405816E-06 +13 14 5.16700619E-07 6.02353854E-06 4.58299792E-07 3.81617787E-05-3.52875952E-05 13 15-3.44462437E-05-1.19942298E-05 7.38417200E-06-5.25856727E-05 4.45726681E-05 -13 16 1.04432453E-05 5.54169211E-05-3.89214137E-04 3.52240088E-04 8.24842130E-06 +13 16 1.04432453E-05 5.54169211E-05-3.89214137E-04 3.52240088E-04 8.24842129E-06 13 17-2.71737908E-05-1.81993562E-07 1.31622373E-05-2.79266675E-05 2.15332407E-05 13 18-1.14028352E-05 1.70417743E-05 1.11105042E-04-1.04439998E-04 4.36756470E-05 -13 19-2.50003254E-06-4.77027750E-05 1.16613234E-05 1.04909625E-05-5.95654893E-06 +13 19-2.50003267E-06-4.77027750E-05 1.16613234E-05 1.04909625E-05-5.95654893E-06 13 20 3.47462395E-04 1.33367815E-04 2.85009820E-04-2.31218687E-05-1.99487632E-03 13 21-5.52915449E-04 2.02462705E-04 3.02716793E-05 6.96574285E-05 4.79468155E-03 -13 22-3.37859398E-03 3.40909247E-05 1.67080934E-04 4.18807683E-06-1.10381189E-04 +13 22-3.37859398E-03 3.40909247E-05 1.67080934E-04 4.18807682E-06-1.10381189E-04 13 23 1.98115046E-04-4.79098584E-06-2.77912485E-05-2.07307540E-04-1.18600235E-03 13 24 5.06695157E-05 1.59723151E-04-3.29464511E-06-1.89503890E-05 7.27122835E-06 -13 25 2.74534500E-05 2.99295069E-05 3.95999692E-05 4.14153616E-06 5.89608427E-06 +13 25 2.74534500E-05 2.99295069E-05 3.95999692E-05 4.14153616E-06 5.89608426E-06 13 26 1.79073160E-05 6.52006891E-05 8.53991747E-05 3.24697730E-03 1.36426162E-04 13 27 3.11984450E-03 7.51467493E-05 3.24537774E-03 14 1-4.06387531E-03 7.69555382E-03-6.14037078E-03-2.69209276E-03-2.67445797E-04 @@ -569,13 +569,13 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 14 27-1.71602197E-04 1.10817053E-03 1.72439523E-04 15 1-1.84703735E-04 2.56491702E-03-8.18237246E-04 2.06267633E-03-6.90895039E-04 15 2-6.72815155E-03 2.82284162E-03-5.45045109E-03 9.38121861E-04-1.00252283E-02 -15 3 2.04084398E-02-9.88263596E-03-1.04586873E-02 2.25229741E-03 3.70500820E-04 +15 3 2.04084398E-02-9.88263596E-03-1.04586873E-02 2.25229741E-03 3.70500821E-04 15 4-1.78593712E-02 9.01258163E-03-4.27183094E-03-6.62797331E-04 1.72967899E-03 15 5-1.44030833E-03-5.18933599E-05-3.70005940E-04 6.63778637E-03-1.30564595E-03 15 6-6.68915586E-04 7.35754133E-04-1.42898606E-03 4.70437320E-03-2.94667675E-03 15 7-1.05326172E-03-6.12922229E-05 8.65773100E-03-1.15761663E-03 3.59295378E-03 15 8-2.69080269E-03-1.49210145E-02 2.83434752E-02 2.23633841E-02 1.26383596E-03 -15 9 4.74764155E-03 1.48885357E-02 4.72414662E-04-1.70905677E-03-2.12550517E-03 +15 9 4.74764155E-03 1.48885357E-02 4.72414663E-04-1.70905677E-03-2.12550517E-03 15 10-4.46014491E-03 9.82253668E-03-6.84910043E-03 1.65633862E-02-6.50049181E-03 15 11-2.32377891E-02 7.00189008E-03-2.24760725E-02 1.25022681E-02-5.09826272E-02 15 12 9.22253446E-02-7.01520504E-02 3.29874043E-03-8.52848885E-03 3.91965252E-02 @@ -600,7 +600,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 16 4 1.75771033E-02-5.67644560E-03 5.77515921E-03 1.23695025E-03-3.47696011E-03 16 5 1.84676112E-03-1.29820276E-04 4.33205539E-04 3.92533807E-03-4.15977895E-03 16 6-3.63080594E-03 5.26760964E-04 2.32426132E-03-5.71974917E-03 3.14825406E-03 -16 7 1.66159854E-03 2.27760054E-04-1.28885528E-02 5.06262162E-03-2.16364257E-03 +16 7 1.66159854E-03 2.27760054E-04-1.28885528E-02 5.06262162E-03-2.16364258E-03 16 8 1.38341603E-03-7.06646124E-03 1.61580410E-02 8.87379772E-03 2.97328375E-03 16 9 1.10442272E-02-9.05722466E-03-1.52143842E-02 4.91154828E-03 1.75440255E-02 16 10 8.80564251E-03-1.91863221E-02 9.23903702E-03-1.15911764E-02 6.08585195E-03 @@ -623,9 +623,9 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 16 27-3.87951899E-03 1.98159065E-03-7.60755793E-04 17 1-5.70053570E-03 8.33205149E-03-3.82952394E-03-1.01366312E-03-3.66943633E-04 17 2-5.33703018E-03-2.02684331E-02-2.47841784E-02 3.59387423E-03-1.87787271E-03 -17 3 6.53010957E-03-9.06688290E-04-1.42626778E-03 4.36440652E-04-3.57483533E-02 +17 3 6.53010957E-03-9.06688290E-04-1.42626778E-03 4.36440651E-04-3.57483533E-02 17 4 1.69426086E-03 2.44093898E-02-8.65426884E-03-1.27252772E-03 1.40647076E-03 -17 5-1.41450311E-03-1.38390963E-03 1.95890434E-04 1.75985750E-02-2.85484565E-03 +17 5-1.41450311E-03-1.38390963E-03 1.95890434E-04 1.75985750E-02-2.85484566E-03 17 6-1.77909801E-02 5.79328974E-03-8.48427047E-04 1.36676286E-03-1.52093104E-03 17 7-3.46128074E-04-1.89623979E-04 1.34846756E-02 4.40378468E-03-8.16173452E-03 17 8 3.78828422E-03 3.84081369E-04-1.98041955E-03-2.62640638E-04-1.37241212E-05 @@ -646,14 +646,14 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 17 23 4.43881618E-03 4.00629489E-03 6.14876228E-03 7.06211297E-02 8.80695370E-03 17 24 1.97788279E-03 8.00696218E-03-7.69698370E-02 7.08759796E-03 2.02908324E-03 17 25 1.79534411E-03 4.06857350E-04-5.46284767E-03-1.34199754E-04-1.19341600E-04 -17 26 1.85540736E-04 8.51310901E-04-1.54912516E-04-3.95262180E-03-5.60910142E-04 +17 26 1.85540736E-04 8.51310900E-04-1.54912516E-04-3.95262180E-03-5.60910142E-04 17 27 5.39533941E-04-1.39779558E-04 3.43392308E-04 18 1-9.21862482E-02 1.83268247E-01-3.80216991E-02 4.41672183E-02-2.33943185E-02 18 2 1.10060233E-01-4.01340626E-03 7.92634937E-03-3.23029673E-03-8.54706946E-02 18 3 1.68923273E-01 3.15302004E-02-4.81316073E-02 2.35362040E-02 1.00759858E-01 -18 4 2.65192872E-03-5.65174424E-03 6.02859359E-04-8.61476588E-02 1.69843549E-01 +18 4 2.65192872E-03-5.65174424E-03 6.02859360E-04-8.61476588E-02 1.69843549E-01 18 5-5.97963606E-02-4.94773720E-03-1.08150405E-02 9.67225805E-02-6.34151625E-03 -18 6 1.32004144E-07-1.88029201E-03-8.63482493E-02 1.71310783E-01-3.00257414E-02 +18 6 1.32004437E-07-1.88029201E-03-8.63482493E-02 1.71310783E-01-3.00257414E-02 18 7-5.14392659E-02 1.19168499E-02 1.01618113E-01-4.23143968E-03-6.96295045E-03 18 8 1.73401450E-03 1.15942020E-02-2.25915710E-02-1.11809634E-02 3.18138957E-04 18 9 1.26314902E-03-2.34245809E-02-3.26084427E-03 4.85065716E-04 4.84559932E-04 @@ -672,20 +672,20 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 18 22-3.52736631E-03-3.37367039E-03-9.89966840E-03 3.24462030E-02-7.20186212E-02 18 23 4.99893800E-02-7.40256870E-03-1.88323535E-02-9.33188592E-02 2.45758391E-02 18 24-3.77398005E-03-1.18819339E-02-1.40451176E-02-6.41200952E-04 3.48081820E-02 -18 25 2.99538128E-03 3.11514963E-02 1.40290042E-03 3.19173836E-02 3.50468475E-03 +18 25 2.99538128E-03 3.11514963E-02 1.40290042E-03 3.19173836E-02 3.50468476E-03 18 26 3.26113670E-02 3.96955332E-03-5.96824955E-03-5.17700733E-04-3.95511979E-03 18 27 1.99028035E-03-5.98266911E-03-9.90887611E-04 19 1-3.25195152E-02 6.69865952E-02-8.49551343E-02-5.02908902E-02-1.73475183E-04 -19 2 4.89565812E-02 1.89454909E-03 1.36754155E-03 8.44969264E-05 6.98136999E-02 +19 2 4.89565812E-02 1.89454909E-03 1.36754155E-03 8.44969256E-05 6.98136999E-02 19 3-1.38945469E-01-7.74248739E-02-1.98529828E-02-9.06586590E-03-1.00748045E-01 -19 4-1.38272424E-02 4.06762814E-04-4.62748673E-03 7.40798015E-02-1.47153947E-01 +19 4-1.38272424E-02 4.06762815E-04-4.62748673E-03 7.40798015E-02-1.47153947E-01 19 5 2.86313395E-02-6.55693848E-02 2.90532392E-02-1.13675889E-01 5.79637013E-03 19 6 6.77818694E-04 8.52936294E-04 1.19083584E-01-2.40550290E-01 1.97357126E-02 -19 7 3.78977520E-02-9.23287415E-03-1.64270107E-01-4.11601025E-03 2.74482380E-04 +19 7 3.78977520E-02-9.23287415E-03-1.64270107E-01-4.11601026E-03 2.74482378E-04 19 8-1.00175405E-04 3.75852808E-02-7.25048196E-02-1.88052502E-02-7.91888717E-04 19 9-6.87518954E-04-6.88600167E-02-2.17562011E-03-1.30439730E-04-1.63342001E-03 19 10-1.20379905E-01 2.45672244E-01-1.75218374E-02-1.11846807E-02-4.69173766E-04 -19 11 1.65145929E-01 3.83001514E-03-1.55165024E-02 3.65970717E-03-4.61793866E-02 +19 11 1.65145929E-01 3.83001513E-03-1.55165024E-02 3.65970717E-03-4.61793866E-02 19 12 9.80342700E-02 1.04051735E-03-1.05777532E-01 3.45202789E-02 7.32677591E-02 19 13 8.15299279E-03-2.09796172E-02 1.34868317E-02 2.67311288E-02-6.02185681E-02 19 14 2.01721838E-02 1.58009191E-02-2.57568785E-04-6.60310209E-02 6.40417025E-03 @@ -703,7 +703,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 19 26-6.42949839E-02-1.09689663E-02-2.16280175E-02-2.67841169E-03-1.90657183E-02 19 27 6.78742355E-04-2.21733542E-02-3.62639810E-03 20 1-9.49979811E-02 1.92799808E-01-2.39569283E-03 2.83199090E-02-1.06803991E-02 -20 2 1.23978112E-01 1.19591309E-02 2.62443272E-04 1.09842229E-03 8.70214973E-02 +20 2 1.23978112E-01 1.19591309E-02 2.62443271E-04 1.09842229E-03 8.70214973E-02 20 3-1.75949372E-01 2.27663269E-02 3.91732421E-02-9.35736289E-03-1.15931899E-01 20 4 3.63876598E-03-8.28388081E-03 5.65683658E-03-6.95402125E-02 1.39102784E-01 20 5-2.27364030E-02-5.04343012E-02 1.25560083E-02 1.05208143E-01-4.21243048E-03 @@ -723,7 +723,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 20 19-1.27130973E-02 2.78249298E-02 1.65851925E-02 3.99328857E-02-9.75716176E-03 20 20 3.04506956E-02 5.49854784E-03 1.66579800E-02-5.69662512E-03-6.16336098E-02 20 21 1.41049547E-01-8.47897035E-02-2.72607002E-02-9.61886619E-02 7.60225596E-02 -20 22-1.28435085E-02-1.73577340E-03-6.65254205E-03-5.15824004E-03 1.42873842E-02 +20 22-1.28435085E-02-1.73577340E-03-6.65254204E-03-5.15824004E-03 1.42873842E-02 20 23-1.37637708E-01-4.00532542E-03 3.26024078E-02 4.70312859E-03-6.70409143E-02 20 24 1.99496483E-04 1.37276487E-02-8.34445754E-03-7.94010362E-04 5.36363556E-02 20 25 6.79964604E-03-5.01215983E-02-5.72172866E-03 3.85021050E-02 8.34854455E-03 @@ -733,16 +733,16 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 21 2-8.36492080E-02-1.36169921E-02 1.25021997E-03-2.33767384E-03-7.41791620E-02 21 3 1.50782915E-01-1.57260450E-02-3.58538957E-02 9.46072564E-03 1.09317719E-01 21 4 5.39937236E-03 5.47801340E-03-2.43420699E-03 8.63592398E-02-1.73668220E-01 -21 5 1.58104314E-02 2.93161625E-02-6.63551571E-03-1.42857601E-01 3.61620606E-04 -21 6 4.45314786E-04-1.35254066E-04 6.94904736E-03-1.45937307E-02-7.92766419E-02 +21 5 1.58104314E-02 2.93161625E-02-6.63551571E-03-1.42857601E-01 3.61620607E-04 +21 6 4.45314787E-04-1.35254066E-04 6.94904736E-03-1.45937307E-02-7.92766419E-02 21 7 3.84867622E-02-2.97842980E-02-1.03004967E-02-5.50125778E-03-1.83083483E-03 -21 8-4.65699177E-05-1.37776210E-01 2.62546435E-01 2.90986785E-02 3.45974950E-03 +21 8-4.65699176E-05-1.37776210E-01 2.62546435E-01 2.90986785E-02 3.45974950E-03 21 9 1.00645284E-02 2.66839567E-01 1.68905095E-03 2.66535889E-03 6.84871399E-03 21 10-3.27904193E-02 6.74009071E-02-5.62622294E-02 2.30766504E-02-1.99609383E-02 -21 11 5.11873078E-02-2.09836694E-02 3.00164751E-03-7.63453446E-03-5.85427674E-02 +21 11 5.11873078E-02-2.09836694E-02 3.00164750E-03-7.63453446E-03-5.85427674E-02 21 12 1.25310305E-01 8.97453401E-02 2.42861695E-02 6.35171995E-03 9.27575563E-02 21 13 9.01736718E-03 1.48115146E-02-2.12623198E-03 5.02021562E-03-1.03632757E-02 -21 14 1.59428659E-03 4.66156208E-03-1.05818354E-03-1.74040864E-02-1.55291580E-04 +21 14 1.59428659E-03 4.66156208E-03-1.05818354E-03-1.74040864E-02-1.55291579E-04 21 15 5.80789598E-04-2.86671566E-04 2.70988557E-02-6.20271242E-02-3.33291404E-02 21 16 1.60627126E-03 2.94022920E-03-6.82618894E-02-1.34245803E-02 2.88752954E-04 21 17 1.08129904E-03 6.32515082E-03-1.45469757E-02 1.56337901E-02 1.99832423E-02 @@ -753,7 +753,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 21 22-2.03672933E-02-3.48079920E-03-1.76293097E-02 4.04398769E-02-8.84069815E-02 21 23-1.23201371E-02 2.35083825E-03-8.62031358E-03-1.40445073E-01-2.17473899E-03 21 24-1.54593375E-03-9.36773566E-03-1.61225762E-02-2.50086651E-03-3.85058083E-02 -21 25-5.85527752E-03 4.36746693E-02 6.62211634E-03-5.45462077E-02-1.23697729E-02 +21 25-5.85527751E-03 4.36746693E-02 6.62211634E-03-5.45462077E-02-1.23697729E-02 21 26-4.82644565E-03 2.31828234E-04 8.48193453E-02 1.23060810E-02 8.46177612E-02 21 27 9.66430010E-03 8.61388190E-02 1.35904155E-02 22 1 7.26885263E-02-1.48840014E-01-3.61206526E-02-3.98412204E-02 6.48548612E-03 @@ -829,7 +829,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 24 17 1.30033849E-02 1.80135231E-02-4.26010533E-02 1.93650804E-01 1.19223139E-01 24 18 4.29302366E-03-5.45978024E-02 1.05425731E-01 6.65610152E-02 1.17279079E-03 24 19-6.95556132E-02 1.70008572E-01-7.64701579E-02 2.39543037E-02-3.37846894E-02 -24 20 1.09507898E-01 5.79935843E-04 1.52372148E-02-6.41276442E-03 3.47425070E-02 +24 20 1.09507898E-01 5.79935844E-04 1.52372148E-02-6.41276442E-03 3.47425070E-02 24 21-8.36481955E-02-3.57190326E-02 3.56610009E-02 4.61543320E-02-5.84354548E-02 24 22-4.35504588E-03 1.26137567E-02 1.68312992E-03-1.37492165E-02 3.14263555E-02 24 23 1.10016504E-01 5.87541714E-02-9.80696725E-02 5.44084576E-02 6.63051751E-02 @@ -839,8 +839,8 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 24 27 1.71967533E-02 2.60444761E-02 1.15495704E-02 25 1 2.49560856E-02-5.39224410E-02 7.77836868E-02 1.15988054E-01-2.07433444E-02 25 2-2.63309926E-02 6.94797255E-03 6.72153491E-02-2.06809665E-02-1.46198803E-02 -25 3 3.28035045E-02-8.16790190E-02-1.04325759E-01 3.27347946E-02-4.53222026E-03 -25 4-7.91277806E-03-3.48998795E-03 5.16005165E-03-4.59604086E-02 9.47381534E-02 +25 3 3.28035045E-02-8.16790190E-02-1.04325759E-01 3.27347946E-02-4.53222027E-03 +25 4-7.91277806E-03-3.48998795E-03 5.16005164E-03-4.59604086E-02 9.47381534E-02 25 5 9.95412008E-03-5.21161842E-02 2.14592683E-02 4.71548190E-02 3.30352724E-02 25 6-7.99399214E-03 9.73728604E-03 5.76769229E-02-1.21387073E-01-5.63629894E-03 25 7-9.70790719E-02 3.64890855E-02-1.06009704E-01-1.56974238E-02-6.48111116E-02 @@ -949,8 +949,8 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 29 2 2.69314993E-03 2.10139403E-02-6.97659938E-04 1.36986444E-02-1.82554401E-03 29 3 3.22926904E-03-6.15212246E-03 4.44621687E-02 2.43385002E-02 1.37185468E-02 29 4 6.35913996E-03 2.42072559E-02 1.40418989E-02 1.28736817E-03-3.30428057E-03 -29 5 3.33377910E-02-1.80790744E-02 2.33146344E-02-1.09210266E-03 6.18095517E-03 -29 6-2.40497568E-03 6.46030286E-03 3.44455857E-06 1.13408050E-03-4.34273673E-03 +29 5 3.33377910E-02-1.80790744E-02 2.33146344E-02-1.09210267E-03 6.18095517E-03 +29 6-2.40497568E-03 6.46030286E-03 3.44455855E-06 1.13408050E-03-4.34273673E-03 29 7 4.96108412E-02-2.03945927E-03-1.18246463E-02 7.82715724E-03 2.14457667E-02 29 8 2.02687126E-03-3.86937908E-02 6.00706926E-02-1.91960694E-01-3.46866848E-02 29 9-1.20781613E-01 2.20688805E-01-3.05322988E-02-1.12951732E-02-3.42555613E-02 @@ -1074,7 +1074,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 33 19 3.61092536E-03-1.09629321E-02-7.10308995E-03 1.05620939E-01 1.70401727E-02 33 20-4.36967960E-02-8.75945351E-03-1.37799983E-02 3.11197986E-02 2.74916121E-03 33 21-3.39145211E-03 4.18525186E-02 1.57348923E-01 4.12935795E-02-1.10869461E-02 -33 22 2.15791321E-02 6.95610774E-02-1.82580218E-02-1.10655027E-02 2.31524712E-02 +33 22 2.15791321E-02 6.95610773E-02-1.82580218E-02-1.10655027E-02 2.31524712E-02 33 23 3.63239711E-02 9.58643030E-02-5.35498818E-02 6.33873892E-02 3.66067441E-02 33 24 6.27854006E-02-3.73648602E-02 4.63459931E-02 2.31903470E-02-1.32059905E-01 33 25-5.32878807E-02 1.10770421E-01 6.09905252E-02-8.53958764E-03-2.61161329E-02 @@ -1110,9 +1110,9 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 35 1-1.35198742E-02 3.38132754E-02-4.42717167E-02 1.10375879E-01-4.58388139E-02 35 2-6.17658637E-02 1.47852961E-02-1.11262347E-02 7.48058915E-03 1.41721448E-02 35 3-3.19998943E-02-8.63284335E-02 4.62441628E-02-3.24119357E-02 1.32695078E-02 -35 4-2.75951354E-02 4.70049112E-03-4.36892548E-03 5.68342792E-03-1.44448473E-02 -35 5-2.79674903E-02-7.20060375E-02 2.03717775E-02 4.71666666E-02-5.40833284E-02 -35 6-2.82662371E-02-4.98854997E-04 3.88415992E-03-8.93943539E-03 9.68247582E-02 +35 4-2.75951354E-02 4.70049112E-03-4.36892549E-03 5.68342792E-03-1.44448473E-02 +35 5-2.79674903E-02-7.20060375E-02 2.03717775E-02 4.71666665E-02-5.40833284E-02 +35 6-2.82662371E-02-4.98854996E-04 3.88415992E-03-8.93943539E-03 9.68247582E-02 35 7 1.37897989E-01-2.74930325E-02-3.53575579E-02 5.34599608E-02 9.20661034E-02 35 8-2.16267005E-02 1.66973442E-03-1.75293670E-03 1.86147197E-02 9.57257588E-02 35 9-5.82665697E-02-2.12852626E-02 1.11885395E-02 5.40594948E-02-2.78358871E-02 @@ -1153,19 +1153,19 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 36 17 1.90440606E-01 1.59034230E-03-3.58482679E-03 1.23219797E-02-4.06360087E-02 36 18-5.40743592E-02-6.04671506E-03 1.10723935E-02-3.09107515E-02-3.73527626E-02 36 19-2.62393999E-03 4.71538672E-03 1.64093678E-02 2.41320207E-02-3.40284386E-02 -36 20 2.14636356E-03 9.96708699E-03 9.01287881E-04-1.64615358E-02-5.34601451E-03 +36 20 2.14636356E-03 9.96708699E-03 9.01287882E-04-1.64615358E-02-5.34601451E-03 36 21-5.03049147E-03-1.85402035E-01-5.53324123E-02-2.06085868E-01 5.16451193E-02 36 22-4.87896110E-02 1.52149563E-02 4.77355555E-02 3.09833308E-02-8.74019532E-02 36 23 1.44276008E-01 6.96608446E-02 2.49520407E-01-6.44562366E-02 9.78604607E-02 36 24 5.06701631E-02 1.91354890E-01 1.18288991E-02 5.44358822E-03-2.48674697E-02 36 25-1.94866944E-02 4.37281654E-02 2.48842600E-02-9.38133639E-02-6.40480407E-02 -36 26 9.50660569E-03 6.34471468E-04-7.00381160E-02-5.88128536E-02 3.40224865E-02 +36 26 9.50660569E-03 6.34471467E-04-7.00381160E-02-5.88128536E-02 3.40224865E-02 36 27 2.88710013E-02-8.66715552E-02-7.20253899E-02 37 1 8.79357861E-03-2.00376983E-02-7.21383805E-02-5.73540445E-02 1.65664079E-02 37 2-2.98406355E-02-2.11914495E-02-1.29552542E-02 5.45930872E-03-1.19285428E-02 37 3 2.61866106E-02 5.84220958E-02-3.18314880E-02 3.96534965E-02 3.12149321E-02 37 4 3.09399711E-02-1.64627939E-02 2.50521624E-02 1.49577966E-03-5.28092653E-03 -37 5 1.51096933E-01 3.22912455E-02 3.00348918E-02-6.16102036E-03 8.68234639E-02 +37 5 1.51096933E-01 3.22912455E-02 3.00348918E-02-6.16102037E-03 8.68234639E-02 37 6 1.54123175E-02 1.92316986E-02 8.14130918E-03-1.84927933E-02-6.82864469E-02 37 7 1.52288875E-02-7.59920350E-03-1.99680138E-02-2.99426873E-02-1.14807854E-02 37 8 4.09762631E-03 2.05774329E-03-6.53477501E-03-1.86266414E-01 1.19838576E-01 @@ -1189,13 +1189,13 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 37 26-2.44364032E-02-1.05368457E-02-1.23022961E-01-8.13539409E-02 2.62134630E-01 37 27 1.96749847E-01-8.37512439E-02-6.06343347E-02 38 1 7.02366110E-04 1.27101395E-03 9.59607057E-02 1.66840944E-01-3.73484161E-02 -38 2-2.43384037E-02 1.99884632E-02 4.87093842E-02-1.17550769E-02 2.06757757E-02 +38 2-2.43384037E-02 1.99884632E-02 4.87093841E-02-1.17550769E-02 2.06757757E-02 38 3-4.19960247E-02 5.14636211E-02-4.10564364E-02 2.70005561E-02-8.38317144E-02 38 4 5.27572480E-02-3.03545765E-02 2.52399784E-02 3.71924200E-03-8.67569862E-03 38 5-2.73559634E-02-1.92177945E-01 6.23978546E-02 1.57390813E-02-3.08933659E-02 38 6-8.32683050E-02 2.33193451E-02-4.56597192E-03 7.50418567E-03-2.98916744E-02 38 7 1.70075776E-01-6.44543909E-02 4.46049705E-03 1.20176627E-02 9.48619697E-02 -38 8-3.08690111E-02 3.91831092E-04-9.89964331E-05-4.15680098E-02-2.56944479E-01 +38 8-3.08690111E-02 3.91831092E-04-9.89964330E-05-4.15680098E-02-2.56944479E-01 38 9 1.05361995E-01-3.66045625E-03-2.29658949E-02-1.60558242E-01 6.28741698E-02 38 10-5.02242346E-03 9.98844923E-03-9.29943641E-02 1.01526544E-02-2.21212452E-02 38 11 5.82984068E-02-5.71581717E-02 6.87556867E-02-3.48088966E-02-4.41998981E-03 @@ -1216,9 +1216,9 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 38 26 1.05580082E-01 6.99250018E-02 1.42255842E-01 9.63546407E-02 3.87451536E-02 38 27 2.88234849E-02-1.62651968E-01-1.10151049E-01 39 1-7.83467983E-03 1.68087605E-02 1.84862307E-01 3.21162171E-02-5.94441478E-02 -39 2 1.00863174E-02 8.45435095E-02-2.29192050E-02-2.94108839E-02 6.65701121E-03 +39 2 1.00863174E-02 8.45435095E-02-2.29192051E-02-2.94108839E-02 6.65701121E-03 39 3-1.90597644E-02-1.93126383E-01-4.93546892E-02-1.13659203E-01 2.49525189E-02 -39 4-6.74932812E-02-3.43978164E-02-5.87551396E-02-2.09474999E-05 2.71209608E-04 +39 4-6.74932812E-02-3.43978164E-02-5.87551396E-02-2.09474999E-05 2.71209607E-04 39 5-1.97479386E-01-5.36856739E-02-1.06582359E-01 1.96133157E-02-1.45639942E-01 39 6-3.16189215E-02-7.23189225E-02-1.98738041E-03 4.14191473E-03 2.25686795E-01 39 7-6.65421341E-03-3.68521811E-02-2.07079182E-02 1.16712392E-01 3.55414395E-02 @@ -1246,7 +1246,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 40 2-3.17445069E-03 6.41436429E-02-1.38126651E-01 6.29505214E-02 2.63936700E-03 40 3-8.00665197E-03-3.46868999E-02 1.54835368E-01-6.11520375E-02-9.15644680E-03 40 4-4.28753351E-02 9.98896796E-02-3.77642669E-02-1.37267468E-03 3.50660981E-03 -40 5-7.60377143E-02 1.93439595E-01-8.13843356E-02 9.00964378E-03-5.38639947E-02 +40 5-7.60377143E-02 1.93439595E-01-8.13843356E-02 9.00964379E-03-5.38639947E-02 40 6 7.09171916E-02-3.43905974E-02-7.46282278E-03 1.65539897E-02 5.57013482E-02 40 7-2.00508540E-01 8.42342558E-02 2.29957706E-02 1.99780085E-03-1.16625965E-01 40 8 4.13411325E-02 1.00433064E-03-9.44137993E-04-1.94621530E-02-1.31526349E-01 @@ -1309,7 +1309,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 42 11-1.18444123E-02 1.43982431E-02-3.13896625E-02-1.72117226E-02-1.40069460E-03 42 12 1.50984218E-03-2.63674506E-03 9.55724160E-03-6.80460526E-02 1.12278129E-02 42 13 1.04531963E-02-3.92345999E-03-3.82280905E-02-6.66290830E-04 2.07944048E-03 -42 14-7.87262581E-02 1.36128898E-01 3.95065446E-01-5.77401471E-04-6.26356999E-02 +42 14-7.87262581E-02 1.36128898E-01 3.95065446E-01-5.77401470E-04-6.26356999E-02 42 15 1.05079065E-01 3.04826015E-01-1.82894362E-03 3.86040044E-03 3.39062045E-02 42 16 6.87457263E-02-9.87967197E-03 1.20240065E-02 2.12130228E-02 5.35573210E-02 42 17-1.14683609E-02 5.65800223E-04-2.25612209E-03 1.04878595E-01-1.26989865E-01 @@ -1327,7 +1327,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 43 2-3.53074087E-02 5.90610804E-02-5.45135019E-02 2.00828094E-02 1.15136578E-02 43 3-1.99245486E-02 6.68608798E-02 6.27530156E-02-4.04141018E-02-7.16752539E-02 43 4 1.11758893E-02 3.27630706E-02-3.89676400E-02 2.77163469E-04-1.07702940E-03 -43 5 6.72471662E-04 3.09360848E-02-4.24416231E-02 4.12324789E-03-5.48175682E-03 +43 5 6.72471662E-04 3.09360848E-02-4.24416231E-02 4.12324790E-03-5.48175682E-03 43 6 1.24104500E-02-2.87837657E-02-8.82558452E-03 1.78541095E-02-3.23210536E-02 43 7-6.80621225E-02-2.07188069E-02 4.07153600E-02-3.28937335E-02-4.69411736E-02 43 8-1.40352655E-02-1.89356794E-04 1.22879767E-03 9.12356441E-03 5.29962637E-02 @@ -1420,27 +1420,27 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 46 14 3.61492516E-02-5.91763777E-02-1.51575720E-01-3.20106779E-03 3.03934692E-02 46 15-5.05821541E-02-1.28278073E-01 1.82937633E-03-5.38332660E-03-1.12514450E-02 46 16 2.55142705E-02-1.51815236E-02-2.98807317E-03-6.72774075E-03 1.96755205E-02 -46 17-1.21835811E-02-9.28723755E-05 6.78624481E-05 8.52893821E-03-8.68134138E-03 +46 17-1.21835811E-02-9.28723755E-05 6.78624482E-05 8.52893821E-03-8.68134138E-03 46 18-2.72898081E-02 1.38710089E-03 6.63638077E-03-6.47867143E-03-2.09310758E-02 46 19-6.36446604E-04 1.53615127E-03-6.11617553E-04 5.47511042E-03 3.68111259E-03 46 20 9.09621791E-03 8.51392893E-03-3.86576327E-03-1.57308715E-02 5.35218677E-03 46 21-1.40857439E-02-2.18613071E-02 1.82435221E-02 1.97630798E-02-1.46617373E-02 46 22-1.23098273E-02 4.02802559E-03 1.31148478E-03-5.34944972E-03 1.32993947E-02 46 23-9.89881689E-03-2.79583960E-02-4.03483848E-02 1.95245407E-02-1.02645070E-02 -46 24-2.46390890E-02-3.69584788E-02-5.90590574E-04 5.78231834E-04-1.64704549E-03 +46 24-2.46390890E-02-3.69584788E-02-5.90590574E-04 5.78231833E-04-1.64704549E-03 46 25-4.95844468E-04-1.18006840E-03 1.49786009E-03-6.78219846E-04-8.61050329E-04 46 26 1.56738832E-03 1.57459284E-03 2.53453416E-03 6.61939753E-03-3.29100331E-03 46 27-1.48610428E-03-2.49046194E-03-4.16230497E-03 47 1 4.25260056E-04-2.26031217E-03 5.13382047E-02-8.32869666E-02-2.40869603E-01 47 2-1.22240562E-02 4.59937102E-02-7.41702473E-02-2.00190836E-01-2.87342727E-04 47 3 1.42873049E-04-5.17076733E-02 8.73336292E-02 2.49548150E-01 1.62451864E-02 -47 4-3.69456222E-02 5.90333307E-02 2.17636842E-01 9.16970628E-06-1.68047250E-03 +47 4-3.69456222E-02 5.90333307E-02 2.17636842E-01 9.16970626E-06-1.68047250E-03 47 5 5.59575601E-02-9.35958655E-02-2.67525235E-01 9.00388776E-03 4.24735202E-02 47 6-7.97377853E-02-2.30871461E-01 3.68894933E-04-1.24541570E-03 5.68037792E-03 -47 7-6.11701560E-03-1.95123902E-02-1.15863473E-02 5.38237303E-03-6.43702397E-04 +47 7-6.11701560E-03-1.95123902E-02-1.15863473E-02 5.38237303E-03-6.43702396E-04 47 8-1.66227710E-02-1.24339288E-03 3.37960089E-03 1.91751899E-02 2.29499611E-03 47 9 1.28489349E-03-1.42874566E-02 1.18601975E-02-1.79276514E-03-5.18673313E-03 -47 10-2.89454183E-05-4.54341720E-05-6.58657396E-03 8.92929401E-03 2.46580399E-02 +47 10-2.89454183E-05-4.54341718E-05-6.58657396E-03 8.92929401E-03 2.46580399E-02 47 11 1.04590587E-02 8.63178413E-03 2.96601297E-02 1.71005979E-02 4.73721287E-04 47 12-2.26717530E-03-4.15354538E-02 9.51114838E-02 2.73677852E-01-2.46938743E-03 47 13-8.27068152E-02 6.99512464E-02 2.05376852E-01 3.95803014E-05 9.67109349E-05 @@ -1455,8 +1455,8 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 47 22-4.13785186E-02 1.24869196E-04 2.00784324E-03-1.30747460E-02 3.30009333E-02 47 23-1.92379752E-02-4.39832740E-02-1.08910472E-01 4.40993270E-02-2.08194303E-02 47 24-4.05005237E-02-1.02174012E-01 1.34109277E-03 1.62005134E-03-3.43170991E-04 -47 25-9.50236398E-04 1.26161457E-03 9.89223582E-03-2.71035917E-04 1.31336737E-03 -47 26 3.01519000E-04 5.27812831E-05-2.18142365E-03 4.03796005E-04-7.77393210E-03 +47 25-9.50236399E-04 1.26161457E-03 9.89223582E-03-2.71035917E-04 1.31336737E-03 +47 26 3.01519000E-04 5.27812827E-05-2.18142365E-03 4.03796005E-04-7.77393210E-03 47 27-4.61352791E-03 5.57895861E-04 4.25678837E-03 48 1-1.23442005E-03 6.15021303E-04 3.12904660E-02-6.10257325E-02-1.77735153E-01 48 2 4.71096903E-02 3.44238419E-02-8.88308286E-02-2.98547736E-01-1.02397057E-03 @@ -1486,22 +1486,22 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 48 26 8.59348988E-04 2.40873712E-03 3.88398533E-03 1.06209424E-03 3.47010906E-03 48 27 6.55147312E-03-4.58635723E-03-3.02107319E-02 49 1-6.88426099E-04 2.53290116E-03-5.57497511E-02 8.83445624E-02 2.57403013E-01 -49 2 2.71132414E-02-1.10084996E-01 1.71050393E-01 4.61595121E-01 8.72434224E-05 +49 2 2.71132414E-02-1.10084996E-01 1.71050393E-01 4.61595121E-01 8.72434223E-05 49 3 1.85394192E-03-5.00657526E-02 8.86040126E-02 2.54468749E-01-2.90719702E-02 -49 4-1.24177624E-01 1.82138405E-01 4.58035209E-01-6.38100717E-05-1.97114011E-04 -49 5 5.02303349E-02-8.48434584E-02-2.41330927E-01-6.10376005E-03 1.01033654E-01 +49 4-1.24177624E-01 1.82138404E-01 4.58035209E-01-6.38100717E-05-1.97114012E-04 +49 5 5.02303349E-02-8.48434584E-02-2.41330927E-01-6.10376004E-03 1.01033654E-01 49 6-1.55581977E-01-4.42402863E-01-5.97627678E-04 1.25849275E-03 1.98598201E-04 -49 7-4.61024073E-03-1.31688698E-02 3.16810426E-02-6.22114227E-03-1.29645824E-02 +49 7-4.61024073E-03-1.31688698E-02 3.16810425E-02-6.22114227E-03-1.29645824E-02 49 8-2.66903640E-02 4.77929316E-03-4.75166623E-03-2.17694345E-02-2.40766938E-03 49 9-9.42676912E-03-4.39494426E-02-5.86591427E-02-5.98658816E-03-4.80237113E-03 -49 10-3.31433544E-04-3.90587911E-04 3.34985700E-03-3.34872099E-03-7.25996242E-03 +49 10-3.31433544E-04-3.90587912E-04 3.34985699E-03-3.34872099E-03-7.25996242E-03 49 11-2.34052964E-02-2.62934903E-02-6.18512681E-02-4.54382657E-03 8.76470960E-04 -49 12-7.85221004E-04 5.01629702E-02-9.94091211E-02-2.89546301E-01 3.69776133E-04 +49 12-7.85221003E-04 5.01629702E-02-9.94091211E-02-2.89546301E-01 3.69776128E-04 49 13 1.64584606E-01-1.65271497E-01-4.31779209E-01-4.00723006E-04-5.03439014E-04 49 14 5.64269091E-03-8.06164199E-03-2.73885137E-02 1.21236582E-02 5.11292605E-03 49 15-8.29305184E-04-2.50215758E-02-1.74855009E-03 6.29131327E-03 8.31318994E-03 49 16-5.05056111E-02 2.38768996E-02-4.86792386E-03 7.48938550E-03-5.78783214E-02 -49 17 3.50983619E-02-1.19606411E-04 8.45531676E-05-2.17059744E-03 2.82457195E-03 +49 17 3.50983619E-02-1.19606411E-04 8.45531677E-05-2.17059744E-03 2.82457195E-03 49 18 6.79102986E-03 1.64017348E-03 5.39313199E-03-9.57477429E-04-6.29097061E-03 49 19 1.29100456E-03 2.74550729E-04-2.07782632E-03 1.45353996E-03 1.00503328E-02 49 20-5.66901737E-02-2.21929293E-02-3.71640199E-03 3.01652074E-02-2.14257528E-02 @@ -1513,7 +1513,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 49 26-5.37380805E-04-2.78317918E-03 7.86117878E-03 1.31623225E-02 5.86707351E-03 49 27 1.42488191E-02-9.72608656E-03-3.23399274E-02 50 1-3.86948209E-03 7.89577326E-03-1.70557155E-03-1.48203395E-02-3.33818677E-02 -50 2-1.13226360E-03 2.17214959E-02-1.10805099E-02-6.61503015E-02-7.09951561E-03 +50 2-1.13226359E-03 2.17214959E-02-1.10805099E-02-6.61503015E-02-7.09951561E-03 50 3 1.00577217E-02-8.38274120E-03-3.35994634E-02-1.51438894E-02 1.94518054E-01 50 4-1.64459180E-02-1.28310132E-01 2.44012801E-03-1.63015803E-04-1.18814708E-03 50 5-8.76910622E-03 1.02035163E-02 4.38765687E-02 1.77643688E-02-3.51145005E-02 @@ -1550,7 +1550,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 51 9 2.92619528E-02-4.84355513E-01 1.07141203E-01 7.62067124E-02 1.56821748E-01 51 10 2.53969532E-02-5.24571808E-02 4.56488586E-02 4.79639186E-02-7.31276047E-02 51 11-1.99199823E-01-5.30434162E-02 3.99213458E-01-2.47319924E-01 1.92801673E-02 -51 12-2.10353979E-02 3.00177587E-02 1.55839010E-02-2.81984494E-04-4.45596414E-01 +51 12-2.10353979E-02 3.00177587E-02 1.55839010E-02-2.81984495E-04-4.45596414E-01 51 13-1.43279274E-01 1.07982322E-01-8.64356138E-02 1.46114737E-02-3.23679823E-02 51 14 7.00972511E-02 2.29772539E-02-7.71114400E-02-1.31758217E-01 8.90196715E-02 51 15-4.37465199E-02-8.89183984E-02 8.71212592E-03-1.01217330E-02 1.26661255E-02 @@ -1562,7 +1562,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 51 21-3.69100093E-02-3.16844192E-03-6.19230951E-03 1.86647093E-02 1.96363840E-01 51 22 8.37624785E-02 7.20973068E-03 8.69024122E-02-2.33834224E-04-1.87747759E-03 51 23 4.78278257E-02 2.01106044E-02 1.09649381E-03-1.85611091E-02 4.50106256E-02 -51 24-5.39130914E-05-1.99944636E-02 8.78887408E-02 1.25643312E+00 2.52980510E-02 +51 24-5.39130911E-05-1.99944636E-02 8.78887408E-02 1.25643312E+00 2.52980510E-02 51 25 3.26633278E-01 1.75697118E-02 4.11597539E-01 2.59263535E-02 4.34329349E-01 51 26 1.74727772E-02 3.76370588E-01 3.57591030E-04 3.91013363E-01-9.36928421E-03 51 27 5.70924381E-02 1.14611025E-02 3.03331339E-01 @@ -1571,13 +1571,13 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 52 3 6.08686030E-03-3.65216808E-02 6.60382095E-02 1.45404428E-01 9.66393790E-03 52 4-1.18458312E-01 1.86734391E-01 2.88058700E-01-4.81350995E-03 7.01129629E-03 52 5-2.15450220E-02 5.90560821E-02 1.71131771E-01 4.43615556E-02-1.76159060E-02 -52 6 1.19744017E-01 3.76905732E-01-5.87633990E-03 4.59525632E-03 4.95502409E-02 +52 6 1.19744017E-01 3.76905732E-01-5.87633989E-03 4.59525632E-03 4.95502409E-02 52 7-5.98117311E-02-2.08997232E-01 1.36299099E-01 1.05523003E-01-1.47861962E-01 52 8-4.82000382E-01-1.46908149E-02 5.09292188E-03-3.75247123E-03-1.89032133E-02 -52 9-7.49088643E-03 3.04441994E-01 4.29993381E-03-1.01730488E-01-4.40184559E-02 +52 9-7.49088642E-03 3.04441994E-01 4.29993381E-03-1.01730488E-01-4.40184559E-02 52 10-9.16769698E-03 1.61344525E-02 2.34984673E-02-7.22930678E-02-1.69938340E-01 -52 11 9.58279125E-02 2.71246902E-02-2.20749429E-01-2.54014209E-01-1.92616207E-03 -52 12 7.06261806E-03-9.20230436E-03-7.59416251E-04-7.01847962E-03 7.92500361E-02 +52 11 9.58279126E-02 2.71246901E-02-2.20749429E-01-2.54014209E-01-1.92616207E-03 +52 12 7.06261806E-03-9.20230435E-03-7.59416250E-04-7.01847962E-03 7.92500361E-02 52 13 7.19082183E-02 7.73401805E-03-8.75925423E-03-4.91030063E-03 1.15022119E-02 52 14 4.12065865E-02-9.07137217E-02-2.20134492E-01 3.91917544E-02 6.66919051E-02 52 15-1.07299787E-01-3.27301788E-01-7.75616821E-04 1.49161440E-03-9.09620926E-03 @@ -1590,14 +1590,14 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 52 22 5.71727740E-02 4.37194514E-03 4.36325407E-02-2.29437784E-03 3.38277873E-03 52 23-1.29373493E-02 1.46180204E-03-8.00409921E-03 4.32875785E-02-2.35729215E-02 52 24 1.43380821E-03 1.15377310E-02-2.83470791E-02-4.41293385E-01-3.99837731E-03 -52 25-5.90790728E-02-5.64550729E-03-1.25865690E-01-5.70128395E-03-1.08180850E-01 +52 25-5.90790728E-02-5.64550728E-03-1.25865690E-01-5.70128395E-03-1.08180850E-01 52 26-5.58147027E-03-1.08587499E-01-9.32465083E-03-2.50555685E-01 1.44990517E-03 52 27-3.76850746E-02 4.97028646E-03-5.19963724E-02 53 1 3.52381660E-02-5.58987994E-02-8.46538324E-03 4.62895264E-02-1.13925376E-02 53 2-4.73552583E-01 1.18081225E-01 2.94250314E-01-6.44418117E-02 3.45109732E-02 53 3-3.65446218E-02 4.83683372E-02-9.58494953E-02 3.79139295E-02-6.24297627E-01 53 4 3.15316741E-01-1.94215815E-01 1.16861557E-01 3.71864578E-02-3.90689852E-02 -53 5-1.17249969E-01-1.56433719E-02-3.03893755E-02-7.53826865E-01-3.61791693E-01 +53 5-1.17249969E-01-1.56433719E-02-3.03893755E-02-7.53826865E-01-3.61791692E-01 53 6 5.86387684E-02-1.22750732E-01 4.61137879E-02-5.13848436E-02-6.01067615E-02 53 7-1.31182503E-01 4.48479678E-02-8.73960866E-01-1.95000062E-01-4.37990662E-01 53 8 1.40119425E-01-3.26717547E-02 3.09261274E-02-5.85075270E-03-1.31385436E-02 @@ -1608,11 +1608,11 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 53 13 1.92400938E-01 6.58804071E-02 1.72183100E-02 1.73916901E-03-4.86442800E-03 53 14-4.90748667E-02-5.29346802E-02 1.33226156E-02-1.66094146E-02-4.46691542E-02 53 15-5.19868763E-02 1.77941641E-02-4.44450702E-03 1.10888501E-02 1.30530261E-02 -53 16-5.71682093E-03-5.89290515E-03 4.73148100E-02 8.83804364E-03-1.22244371E-02 +53 16-5.71682093E-03-5.89290515E-03 4.73148100E-02 8.83804365E-03-1.22244371E-02 53 17-2.12521620E-02-2.63440163E-02 4.72652006E-02-5.19180975E-02-8.96838921E-02 53 18 2.73085965E-02 3.06004030E-01-9.08162512E-02-1.99424215E-01 5.50716912E-02 53 19-1.53133982E-02 4.17222482E-02 5.90585602E-02 4.99785346E-02-1.41299618E-02 -53 20 6.62049614E-02-4.20599757E-02-3.63681369E-02-1.63062996E-02 9.80101843E-03 +53 20 6.62049613E-02-4.20599757E-02-3.63681370E-02-1.63062996E-02 9.80101843E-03 53 21 6.75295005E-04-1.78006966E-02-1.11616105E-03 3.65444788E-02-1.56293182E-01 53 22-6.51307787E-03 2.67776912E-02-1.40068132E-03-2.72476478E-02 5.52214731E-02 53 23 7.32450548E-02-1.56569310E-02 4.48819643E-02 2.63210677E-01 1.33537197E-01 @@ -1620,12 +1620,12 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 53 25 5.41318994E-01 5.31727475E-02 8.57985146E-01 3.08284813E-02 8.71782748E-01 53 26 4.26590225E-02 1.10302837E+00 7.91046781E-03-2.63115729E-01-1.49989908E-02 53 27-3.17631846E-01 6.34479394E-03-1.25164787E-01 -54 1 9.76203934E-04-9.67057990E-03-7.24402290E-03 2.12074167E-02 3.10116430E-04 +54 1 9.76203934E-04-9.67057989E-03-7.24402290E-03 2.12074167E-02 3.10116431E-04 54 2 1.72813325E-01-1.38859765E-01 1.41186362E-01-5.28051964E-02-1.75689403E-02 54 3 3.65361483E-02-2.83249504E-02 3.54578693E-02-1.69638780E-02 1.52046227E-01 54 4-6.91835421E-02 3.57985807E-01-1.59478223E-01 8.96657128E-04 8.36403384E-03 54 5 7.21971928E-03 1.06311039E-02-1.20371761E-02-1.91194581E-01 1.27277808E-01 -54 6-2.16590241E-02 7.68287712E-03 1.89547753E-03-1.43162023E-02 2.53887604E-02 +54 6-2.16590241E-02 7.68287711E-03 1.89547753E-03-1.43162023E-02 2.53887604E-02 54 7 2.57188887E-02 3.32118134E-03 1.39185883E-01 7.47818073E-02-1.00833385E-01 54 8 7.29801706E-02-1.29467501E-01 9.00864971E-02-9.80715640E-02 3.02823735E-02 54 9-6.20479472E-02 2.30201169E+00-3.69749605E-01 1.51446438E-01-2.53215976E-01 @@ -1639,40 +1639,40 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 54 17-1.33672974E-01 1.35270197E-02-1.53890309E-02-5.05131501E-03 1.07098917E-01 54 18-2.41970091E-02-1.88495224E-01 1.01401848E-01 1.83986916E-01-3.51664144E-02 54 19-3.53170150E-03 3.10501511E-03 1.91737946E-03 2.43192318E-02-4.43748900E-03 -54 20-3.67108092E-02 1.42310414E-01 5.55210718E-02 1.88105253E-02 2.43213435E-02 +54 20-3.67108091E-02 1.42310414E-01 5.55210718E-02 1.88105253E-02 2.43213435E-02 54 21 4.05292054E-02-1.42486747E-02 2.21818659E-02 1.92263820E-02-5.97758354E-01 -54 22-4.62240406E-03-8.86793525E-02-4.26893028E-02-2.53025294E-02 4.47389224E-02 +54 22-4.62240407E-03-8.86793525E-02-4.26893028E-02-2.53025294E-02 4.47389224E-02 54 23-1.55790470E-02 3.15570921E-02 2.26321423E-02 3.26056257E-01 4.24197039E-02 54 24 3.43097636E-02 1.12284812E-01 4.08751862E-02 5.23129958E-01 1.04818374E-02 54 25 1.64611760E-01 1.08481052E-02-4.81609195E-01-4.85023864E-03-6.29359358E-02 -54 26-5.26032096E-04-5.92855992E-02-8.42248911E-03-9.31935441E-01-8.44674476E-04 +54 26-5.26032096E-04-5.92855992E-02-8.42248911E-03-9.31935441E-01-8.44674477E-04 54 27-9.08091302E-01-1.01126061E-02-1.35848254E+00 -55 1-1.89474366E-02 7.72101945E-03 8.58146145E-02-1.27834234E-01 6.20935901E-02 +55 1-1.89474366E-02 7.72101946E-03 8.58146145E-02-1.27834234E-01 6.20935901E-02 55 2 5.58634274E-01 1.07751436E-01-5.79792884E-01 2.23290176E-01 4.22501681E-02 55 3-4.03402101E-02 1.09355629E-01-1.31927764E-01 6.73791701E-02-8.83934475E-01 55 4 5.21938355E-01-6.56207953E-01 3.42801712E-01-4.95584054E-02 3.33387930E-02 55 5 1.68701346E-01-7.21156631E-03 3.73319948E-02 1.30404620E+00 5.63850388E-01 -55 6 1.29395373E-01 7.19340990E-02 1.47053926E-02-5.11744324E-03 8.07631374E-04 +55 6 1.29395373E-01 7.19340990E-02 1.47053926E-02-5.11744324E-03 8.07631373E-04 55 7-2.71556408E-02 1.04883230E-02-4.95558479E-01-2.10224543E-01 1.12259558E-01 55 8-8.44976482E-02-2.11196266E-02 2.18771880E-02-4.20668038E-02-1.40352341E-02 55 9 7.82565800E-02 3.57835853E-01-1.74743538E-01-6.86903010E-02 3.94443488E-01 55 10 1.12310518E-02-1.40915540E-02 3.30282102E-02-2.93910771E-02 1.46738710E-02 55 11-6.67720605E-02-3.95822081E-02 3.28659269E-01-1.19578826E-01-5.06850200E-03 55 12 3.91383987E-02 1.32263747E-01-1.21966788E-02 2.64037584E-02-3.26027546E-01 -55 13-3.71877006E-02 1.31109991E-01-6.51577338E-02-2.90335006E-04 6.80561792E-03 +55 13-3.71877006E-02 1.31109991E-01-6.51577338E-02-2.90335007E-04 6.80561792E-03 55 14 1.97210256E-02-9.66348897E-03 2.31463477E-03-5.55272197E-02-8.12883231E-03 55 15-3.67986613E-02 3.15923907E-03 1.62465008E-03 1.66231226E-03 1.22491862E-02 55 16 2.07723800E-04 1.76446889E-02-3.74805364E-02 1.47563978E-02-6.39686396E-03 55 17 3.42878917E-02-1.94266347E-03 1.50879950E-03 3.14913908E-02 3.40179563E-02 55 18-6.41726204E-03 4.99289284E-02 9.32553834E-02 6.42289264E-02 1.09276574E-03 -55 19 1.02167515E-03-5.96102087E-03 2.25208652E-02 1.56119472E-02 8.70020566E-03 +55 19 1.02167515E-03-5.96102088E-03 2.25208652E-02 1.56119472E-02 8.70020566E-03 55 20 1.34308718E-01 2.38866596E-01 9.30931877E-02 4.04409476E-02 2.92054327E-03 55 21-2.01128307E-02-1.45885471E-02-3.72088599E-04 4.26677792E-02 2.75960541E-02 55 22 3.35630335E-02 5.62973262E-02-1.26449829E-02-1.76755732E-02 4.18106489E-02 55 23 3.57224771E-02-6.19950066E-03 2.97368244E-02 1.11695281E-01 6.65238120E-02 55 24-1.62982994E-02 3.66633033E-02 3.83256435E-03 1.89359697E-01-2.57655025E-02 55 25-9.91055064E-01 2.45005686E-02 1.43565919E+00-1.03176517E-02-1.28014443E+00 -55 26-2.13466187E-03 2.12321358E-01 1.11873282E-02-8.52551241E-02-2.99100957E-02 +55 26-2.13466187E-03 2.12321358E-01 1.11873282E-02-8.52551242E-02-2.99100957E-02 55 27-6.78750169E-01 1.66769971E-02 2.44194661E-01 56 1-3.22532899E-02 4.17962388E-02-2.70867060E-03-9.03927757E-02 1.43583988E-02 56 2 6.24799275E-01 2.63872953E-02-4.50247237E-01 1.24887637E-01 1.13611899E-02 @@ -1681,60 +1681,60 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 56 5-2.63932908E-02-3.15089554E-03 1.15108117E-02 2.61195153E-01-9.90385462E-02 56 6 1.40858282E-01-2.83169415E-02 2.70490184E-02-9.16959469E-03-8.00945528E-02 56 7-1.00750300E-01 3.65824944E-03-7.83189354E-01-2.88694052E-01-3.00888452E-01 -56 8 1.28071779E-02 2.13327981E-04-6.28641237E-04 5.66081050E-02-7.47125448E-02 +56 8 1.28071779E-02 2.13327981E-04-6.28641236E-04 5.66081050E-02-7.47125448E-02 56 9-2.21406419E-01 2.02021496E-02 2.80482149E-01-3.45188759E-01-1.01879391E+00 56 10 1.57697777E-02-3.80044180E-02-3.12427101E-02-6.35923035E-02 3.11125886E-02 56 11-4.82296531E-02-1.86466788E-01 4.61275204E-02-3.15609851E-02-3.25426928E-02 56 12 5.05094316E-02-1.23196856E-01-3.50479007E-02-5.89047458E-03 2.66694680E-01 56 13-3.87488976E-01 3.63863130E-02-8.91614737E-02-6.83000419E-03 1.44594576E-02 -56 14 9.44966155E-03 3.07999292E-02-9.29089823E-04 6.50931111E-02-1.59295342E-02 +56 14 9.44966155E-03 3.07999292E-02-9.29089822E-04 6.50931111E-02-1.59295343E-02 56 15 5.14697101E-02-1.09707867E-02-4.34273210E-03 4.80838078E-03-5.27932373E-02 56 16-6.64389551E-04-3.16196896E-02 6.51805670E-02-7.81044018E-02-6.00833998E-03 56 17-4.34676847E-02-4.14528953E-04 4.57253458E-04 2.60292893E-02 4.29512867E-02 56 18 3.85570462E-03 2.44492350E-02 1.19887128E-01 7.91530036E-02 1.10100402E-02 56 19 2.38708230E-02-4.38876584E-02 3.15577680E-03-3.47871282E-02 1.23964738E-03 56 20-3.05329452E-01 9.83476157E-02-1.63578255E-02 7.65673477E-03-8.69605931E-03 -56 21 3.42415427E-02 5.27957660E-02-3.14886774E-02-9.24066189E-02-4.81823950E-03 +56 21 3.42415427E-02 5.27957660E-02-3.14886774E-02-9.24066190E-02-4.81823950E-03 56 22 1.78374294E-02-9.69348753E-03-3.77183244E-02 4.40489173E-02-8.69218191E-02 56 23-2.70270515E-02 6.39492182E-03-6.83324462E-02-4.76020195E-01-1.30673042E-01 -56 24-9.01737369E-04-1.12872813E-01 2.59796610E-02 2.09568929E-01-2.45646369E-02 +56 24-9.01737370E-04-1.12872813E-01 2.59796610E-02 2.09568929E-01-2.45646369E-02 56 25-7.48642872E-01-1.27232825E-02 3.26872334E-01 9.92081235E-03 5.58758633E-02 56 26-5.78154802E-04 8.34508963E-01-4.79727628E-02-8.27359037E-01 8.09271103E-02 56 27 1.42126164E+00-3.82817578E-02-6.24033807E-01 57 1-4.50519860E-02 2.77407747E-02 2.14002189E-02-8.43546635E-02 4.34112515E-02 -57 2 1.32762346E+00-3.87319275E-02-1.91031806E-01 8.41524776E-02-6.37758140E-02 +57 2 1.32762346E+00-3.87319274E-02-1.91031806E-01 8.41524777E-02-6.37758140E-02 57 3 1.17002728E-01-3.17549978E-02 7.07060168E-02-2.97608489E-02 5.57412184E-01 -57 4-3.34943106E-01 9.56390099E-01-4.09499292E-01-8.39728035E-03 4.32116555E-02 -57 5-3.20968732E-02 2.14105571E-02-2.04618856E-02-3.79425445E-01 2.97495137E-01 +57 4-3.34943106E-01 9.56390099E-01-4.09499292E-01-8.39728035E-03 4.32116554E-02 +57 5-3.20968733E-02 2.14105571E-02-2.04618856E-02-3.79425445E-01 2.97495137E-01 57 6 2.98673944E-01-6.12704500E-02 6.63911251E-02-9.51377435E-02-7.20485230E-02 57 7-1.36030802E-01 3.65787598E-02-9.49709206E-01-4.82180878E-01-1.10993926E+00 57 8 2.98815871E-01 7.39712151E-03-1.36082216E-02-3.75526014E-02 7.23408268E-02 57 9 1.06538081E-01-1.08916864E-01-1.77705667E-01 3.47841525E-01 4.45518873E-01 57 10 1.78681485E-03 1.63628706E-02-7.61088755E-02-3.05733426E-02-2.12421172E-02 57 11-3.94710745E-01-4.14603838E-01-2.68293664E-01-2.43222988E-02 6.96158297E-03 -57 12-4.80483157E-02-5.62655616E-02-6.01116452E-02 9.98122503E-03 4.70508279E-01 -57 13 3.19042025E-01 1.91597409E-02 6.27630834E-02-1.25091205E-02 2.53304033E-02 -57 14 2.04036061E-02 3.07946524E-02-1.35474938E-02 1.49495791E-01 2.16175380E-04 -57 15 8.52438707E-02-4.17409684E-02 8.66301450E-04-5.43066960E-03 1.65896099E-02 +57 12-4.80483157E-02-5.62655617E-02-6.01116452E-02 9.98122503E-03 4.70508279E-01 +57 13 3.19042025E-01 1.91597408E-02 6.27630834E-02-1.25091205E-02 2.53304033E-02 +57 14 2.04036061E-02 3.07946524E-02-1.35474938E-02 1.49495791E-01 2.16175376E-04 +57 15 8.52438707E-02-4.17409684E-02 8.66301451E-04-5.43066961E-03 1.65896099E-02 57 16 2.04309743E-02 7.01291442E-03 1.63039386E-02 3.08082097E-02 3.25195865E-02 57 17-1.28442166E-02-3.34387932E-04-7.07166486E-03 2.43760491E-02-1.75240566E-02 -57 18 1.33187340E-03 4.94762249E-02 2.75925347E-02-2.16056573E-02 6.16494592E-03 +57 18 1.33187341E-03 4.94762249E-02 2.75925347E-02-2.16056573E-02 6.16494592E-03 57 19 2.10519168E-02-2.60428437E-02-4.11109421E-02-4.25201515E-02 1.47685367E-02 -57 20-4.30349472E-01-6.81268503E-02-3.35069957E-02 1.69068800E-02 1.51782482E-03 -57 21-8.15079002E-05-2.70077204E-02-2.71345645E-04 2.70956365E-02-9.00632920E-03 -57 22-6.17332227E-02-1.01141896E-01 1.05236705E-02-6.69083997E-03 8.84199199E-03 -57 23-6.00058341E-02 6.03944180E-02-9.20116783E-03 1.30480009E-01-5.53414366E-02 -57 24 5.62398893E-02 1.67964969E-02-1.25561294E-03-1.97554771E-02-5.87221852E-03 +57 20-4.30349472E-01-6.81268503E-02-3.35069957E-02 1.69068800E-02 1.51782481E-03 +57 21-8.15078994E-05-2.70077204E-02-2.71345645E-04 2.70956365E-02-9.00632919E-03 +57 22-6.17332227E-02-1.01141896E-01 1.05236705E-02-6.69083997E-03 8.84199198E-03 +57 23-6.00058341E-02 6.03944180E-02-9.20116783E-03 1.30480009E-01-5.53414367E-02 +57 24 5.62398893E-02 1.67964969E-02-1.25561294E-03-1.97554771E-02-5.87221853E-03 57 25-7.80893381E-01-1.92361631E-02-1.38567331E+00-1.02473593E-02-1.02187549E-01 57 26 2.47611493E-03 1.71984248E+00 2.02342210E-02 6.10850309E-01-3.37649156E-02 57 27-6.73128749E-01 1.25323645E-02 1.53699505E-01 58 1-4.93936191E-02 1.20484346E-01 2.35338800E-02-5.48231959E-02-1.32832490E-03 -58 2-4.97822275E-03 6.05444448E-01-7.64058156E-01 3.22064046E-01 9.18224246E-04 -58 3-5.73315919E-02-2.64389978E-02-3.89443703E-02 7.65716165E-03 8.59276824E-01 +58 2-4.97822278E-03 6.05444448E-01-7.64058156E-01 3.22064046E-01 9.18224249E-04 +58 3-5.73315919E-02-2.64389978E-02-3.89443703E-02 7.65716166E-03 8.59276824E-01 58 4-1.83155654E-02-8.07172042E-01 3.16075145E-01 5.83983708E-02-1.07670048E-01 58 5-1.10822385E-01-2.45333781E-02 3.78181260E-03-3.86301605E-01-1.21801754E+00 -58 6-8.59765625E-02-1.68531610E-01-4.01658355E-02 9.82543757E-02 8.53374361E-04 -58 7-1.78544470E-03-1.05151061E-02 2.08649597E-02 4.74223831E-01 6.75005304E-01 +58 6-8.59765626E-02-1.68531610E-01-4.01658355E-02 9.82543757E-02 8.53374364E-04 +58 7-1.78544469E-03-1.05151061E-02 2.08649598E-02 4.74223831E-01 6.75005304E-01 58 8-1.76846131E-01-1.27945259E-02 8.94202375E-03-1.09639204E-01-1.52338090E-01 58 9 1.04710454E-01 2.83555756E-01-4.29478626E-01-7.04421018E-01 4.90504513E-01 58 10 3.27828813E-03-3.89554948E-02-7.21114131E-02-4.50149779E-02 3.65052851E-02 @@ -1748,8 +1748,8 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 58 18 1.40469021E-02-1.84489147E-02 7.50336202E-02 6.08588702E-03 3.77090512E-02 58 19 2.40272175E-02-4.26597658E-02 5.07798384E-03-2.58575254E-02-1.74190141E-02 58 20-1.49491337E-01-2.87536042E-02 2.86124805E-01-1.59829718E-01-2.56184954E-02 -58 21 6.82471111E-03 1.22080362E-02 5.46450931E-02-4.64838829E-02 4.69254411E-01 -58 22 3.05711225E-05 2.33034626E-01-1.90617360E-01 2.90608905E-02-3.49039097E-02 +58 21 6.82471111E-03 1.22080362E-02 5.46450931E-02-4.64838829E-02 4.69254412E-01 +58 22 3.05711343E-05 2.33034626E-01-1.90617360E-01 2.90608905E-02-3.49039097E-02 58 23-6.65273536E-02-5.72273459E-02-3.92410412E-02-5.31855534E-01-1.50940775E-01 58 24-3.58489349E-02-1.26585928E-01 2.98246957E-02 1.20622185E-01-3.68568381E-02 58 25-1.10620134E+00-1.33559912E-02 3.99951185E-01 1.52870764E-02 1.48496060E+00 @@ -1760,20 +1760,20 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 59 3-6.43998760E-02 1.23710453E-02-4.26013003E-02 3.44924591E-02 1.41907337E-01 59 4 3.74406332E-01-6.11943771E-01 3.02443875E-01 3.94794537E-02-8.97285205E-02 59 5-4.65383485E-02-1.26266671E-02-6.02111650E-03-4.11287527E-02-9.33085896E-01 -59 6-8.20702959E-02-1.68020018E-01-3.21376145E-02 8.62058863E-02 1.81793596E-02 +59 6-8.20702960E-02-1.68020018E-01-3.21376145E-02 8.62058863E-02 1.81793596E-02 59 7 5.86226061E-03-4.58208528E-03-1.48819417E-01 4.48716805E-01 6.25681738E-01 59 8-1.35531500E-01 1.79883927E-03-2.55623145E-03-1.05868203E-02 2.72684778E-01 59 9-5.99402502E-02-1.51741771E-02-4.14418869E-02 1.22480617E+00-2.81505647E-01 59 10 9.50608167E-04-3.88818288E-02-3.13092210E-02-2.14370393E-02-1.87797048E-02 59 11 6.58711584E-01 3.72953974E-01 6.00246810E-01-1.45060526E-01-1.35960528E-03 -59 12 3.14437479E-02 6.24012564E-03 9.99466606E-03-1.09477142E-03-5.93324045E-01 +59 12 3.14437479E-02 6.24012564E-03 9.99466606E-03-1.09477143E-03-5.93324045E-01 59 13-5.77970470E-01 7.23265089E-02-1.36720368E-01-9.66417561E-03 1.92961170E-02 59 14 3.54175912E-02 3.93654826E-03 1.31713573E-03 1.35018401E-01 1.28870961E-02 59 15 3.44771021E-02-2.08701953E-02 4.09082793E-03-7.11233127E-03-2.57096889E-03 59 16 7.42351218E-02-7.38719123E-03-5.83989872E-02 8.84864507E-03 1.60025032E-01 59 17-1.14790069E-02 6.07562844E-03-1.77985261E-02 1.44945340E-02-5.70428013E-02 59 18 2.43310913E-03-6.35643472E-02-8.46379695E-02-1.07879691E-01-3.03187731E-03 -59 19-4.62676787E-03-1.52581758E-03-3.08359879E-02-5.57759299E-03-1.21978112E-03 +59 19-4.62676787E-03-1.52581758E-03-3.08359879E-02-5.57759299E-03-1.21978113E-03 59 20 3.63289126E-01-1.04163643E-01 2.48290348E-01-8.60684870E-02-4.75696992E-03 59 21 7.86509969E-03 6.38721272E-03-1.53946309E-01 3.36659772E-02 6.96468962E-02 59 22-1.85268669E-02-3.85765628E-01 1.51470475E-01 7.83288579E-03-3.22239435E-03 @@ -1781,7 +1781,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 59 24 7.97559457E-02-4.33785238E-02-1.64570441E-02-1.40283782E-01-2.36714123E-02 59 25-1.04542117E+00 1.95362510E-02 7.56200157E-01 9.91628841E-03 9.79744058E-01 59 26-1.10696909E-02-7.20577885E-01 1.97301728E-02 1.31891165E+00-3.98308466E-03 -59 27-6.14499485E-02-1.93474079E-02-1.28004641E+00 +59 27-6.14499486E-02-1.93474079E-02-1.28004641E+00 60 1 2.77127509E-02-5.42937683E-02-5.70859348E-02-1.96898107E-02-1.59703597E-01 60 2-2.08022399E-01-4.71805460E-01 1.99901743E-01-6.15496642E-01 1.82512289E-02 60 3-2.59745111E-02-1.79836423E-02 3.03351632E-02 1.06027245E-01-6.09814113E-01 @@ -1790,16 +1790,16 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 60 6 4.63314125E-02 4.73201487E-01-8.12468118E-04-1.57019113E-02-4.97735113E-02 60 7-5.28423235E-02-1.30611896E-01 3.88037866E-01-4.57714833E-01-3.06552038E-01 60 8-3.67963303E-01 1.89205343E-02-1.59522294E-02-1.71104891E-01 5.84301948E-02 -60 9-7.21401779E-03-2.26508483E-01-8.73888242E-01 2.48679107E-01-1.67062558E-03 +60 9-7.21401779E-03-2.26508483E-01-8.73888242E-01 2.48679107E-01-1.67062557E-03 60 10-6.56431488E-03-1.22591478E-02-2.77067935E-02 2.83353253E-02 1.96674585E-01 -60 11-5.37683244E-02-4.14726449E-01-2.79337130E-01 5.08483509E-01-1.64712204E-02 +60 11-5.37683244E-02-4.14726449E-01-2.79337130E-01 5.08483510E-01-1.64712204E-02 60 12-1.39612368E-02-7.86475136E-02-4.08589009E-02-1.53814553E-01 3.51910400E-01 -60 13-8.15709441E-03-1.19536105E-01-3.31247984E-01 6.75892777E-03-1.16206095E-02 +60 13-8.15709442E-03-1.19536105E-01-3.31247984E-01 6.75892777E-03-1.16206095E-02 60 14-3.82638680E-02 2.80723875E-02 6.90649738E-02-1.15660677E-01 1.75380678E-02 60 15 3.79313353E-02 1.23933902E-01 2.32844826E-02-4.77429929E-02-3.85572257E-02 60 16 4.48231693E-02 1.03898619E-01-2.95130805E-01 1.22529434E-02 9.33942434E-02 60 17 2.22612963E-01 2.95894626E-03-1.35177647E-02-1.44118877E-03-1.49150359E-02 -60 18 3.89710419E-02 9.07470727E-04-3.80269141E-02 1.09533926E-02 6.06425729E-02 +60 18 3.89710419E-02 9.07470719E-04-3.80269141E-02 1.09533926E-02 6.06425729E-02 60 19 1.60191842E-02-5.40066311E-02 1.63840781E-02-1.09031305E-01-1.12471887E-01 60 20-2.80460915E-01-7.45007518E-02-4.26419393E-01-1.68556245E-01-9.49235202E-02 60 21 8.80419836E-02 3.72590301E-02-8.47168405E-02-1.34710620E-01 1.68574290E+00 @@ -1821,7 +1821,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 61 10 8.43427283E-03 2.51090813E-02-2.72705879E-02 1.62321764E-01 2.10410627E-01 61 11-1.96316958E-01 2.30611480E-01 5.64709916E-01 4.56836954E-01 3.17622260E-02 61 12-2.27997878E-02 2.30399720E-01-8.17420912E-02-1.79068608E-01-3.44683156E-01 -61 13 7.03746696E-01-6.61502721E-02-2.94947276E-01-7.80259947E-05 1.01879726E-03 +61 13 7.03746696E-01-6.61502721E-02-2.94947276E-01-7.80259946E-05 1.01879726E-03 61 14 4.26181355E-03-3.46233015E-03 9.03052570E-02 1.31651479E-02-6.58491369E-02 61 15-2.23982004E-02 1.30580229E-01-1.26968012E-02 2.90397222E-02 5.36609962E-02 61 16-2.17899838E-02-4.11665366E-02 1.50155381E-01 6.65779654E-02-3.74006996E-02 @@ -1830,7 +1830,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 61 19-3.52218568E-02 7.24669158E-02 7.88271721E-02 4.64266552E-02-1.54748328E-01 61 20 5.56066552E-01 2.72177472E-01 2.66951962E-01-3.58965565E-01 1.01845580E-02 61 21 4.17762558E-02-9.16357161E-03 3.04308003E-02 4.90567228E-03-2.67381442E-01 -61 22-1.75782432E-01 2.15444121E-02 4.51547518E-03-4.94766429E-02 8.97049162E-02 +61 22-1.75782432E-01 2.15444121E-02 4.51547517E-03-4.94766429E-02 8.97049162E-02 61 23 1.54535871E-01 2.54562040E-02 1.04417943E-01 6.91285771E-01 3.66901204E-01 61 24 4.34384429E-02 2.46321367E-01-9.92854013E-03 9.82101944E-02 1.68300609E-02 61 25-6.87393721E-01 5.96192149E-02-3.79099709E-01-2.35318445E-02 2.85253048E-01 @@ -1841,12 +1841,12 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 62 3 2.56607648E-02 5.28621734E-02 8.92672621E-03-6.86607503E-02 3.08150623E-01 62 4 3.10678716E-01 1.39210683E-01-2.59393169E-01 1.65816635E-02-2.39700443E-02 62 5 4.82440628E-02 2.00505551E-02-6.14032674E-02-3.99687588E-01 1.14497261E-01 -62 6 2.24646821E-01-2.37888091E-01 1.44467548E-02-1.98432353E-02 3.81240274E-02 +62 6 2.24646822E-01-2.37888091E-01 1.44467548E-02-1.98432353E-02 3.81240274E-02 62 7 3.11438962E-02 5.42978075E-02-3.88282464E-01 2.34647942E-01 7.96136687E-03 62 8 2.40666209E-01 7.70978990E-02 1.55230394E-02-7.98760249E-02-3.41989695E-02 62 9-8.82774460E-02-1.86427505E+00-1.75318998E+00-2.26040321E-01-7.17857610E-01 62 10 1.37112132E-02-1.31413117E-03 5.48489191E-02 3.00022701E-02-1.35248854E-01 -62 11-2.36542109E-01 3.12731662E-01 2.47641261E-01-3.46292676E-01 5.92538257E-03 +62 11-2.36542109E-01 3.12731662E-01 2.47641261E-01-3.46292676E-01 5.92538258E-03 62 12-3.08000239E-02 6.18650654E-02 5.01765032E-02 1.21739303E-01-2.62136807E-02 62 13 9.82377706E-02 2.26467638E-01 4.00560924E-01 8.95966723E-04-4.17524886E-03 62 14 2.68573721E-02-3.36284259E-02-2.22046467E-02 2.16063534E-02 3.52328153E-03 @@ -1855,16 +1855,16 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 62 17 8.53720912E-02 6.02841128E-03-1.00308133E-02-3.57076066E-02-1.72492952E-02 62 18-3.70141552E-02-9.18170575E-02-5.89159466E-02-6.91944522E-02-3.55173301E-02 62 19-3.59222523E-02 5.07167337E-02 4.31868574E-03 9.23875270E-02 4.19566027E-02 -62 20 6.01029032E-01 1.73257942E-02 3.67441629E-01 5.02894866E-02-1.05901607E-01 +62 20 6.01029033E-01 1.73257941E-02 3.67441629E-01 5.02894866E-02-1.05901607E-01 62 21 1.39408427E-01-2.92576235E-01 6.83468714E-03-6.57447987E-02 2.41398622E+00 62 22-1.43596084E+00-6.11962080E-02-3.13233485E-01-1.12554726E-02 3.31122173E-02 62 23 1.33488183E-01-3.04226553E-02-7.40946918E-02 7.57992444E-02 3.69950443E-01 -62 24-4.64200435E-02-7.54408991E-02-1.11416320E-03-6.31071794E-03 2.22096771E-02 +62 24-4.64200435E-02-7.54408991E-02-1.11416320E-03-6.31071795E-03 2.22096771E-02 62 25-2.20303526E-01 2.57918035E-02-1.55134364E-01-1.30272513E-02-2.28162238E-02 62 26-1.41976533E-02-2.40722719E-02-5.94286296E-02-2.71173072E-01-7.04485918E-02 62 27 2.54875898E-01-5.58540314E-02-1.65730601E-01 -63 1 6.42330210E-03-1.34956274E-02-7.89309484E-03-2.59404376E-02-5.00586442E-03 -63 2 5.89248898E-02-5.64843862E-01-6.97026984E-01 1.07975680E-01 4.90076416E-02 +63 1 6.42330211E-03-1.34956273E-02-7.89309484E-03-2.59404376E-02-5.00586442E-03 +63 2 5.89248897E-02-5.64843862E-01-6.97026984E-01 1.07975680E-01 4.90076416E-02 63 3-4.34734996E-02-2.05188802E-02 1.10342959E-01-9.45921847E-03-1.10521689E+00 63 4 8.46667088E-01 8.32369074E-01-1.21302757E-01-5.10643537E-02 4.88870169E-02 63 5-1.70885683E-01 1.64536023E-02-3.10359656E-02 1.52096234E+00-1.20784218E+00 @@ -1873,24 +1873,24 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 63 8-3.49694847E-01 1.78427237E-02-8.53589587E-03-1.28548144E-02 8.96032000E-03 63 9 6.89342385E-02-4.90777669E-01-3.80236959E-01 3.40987037E-02 1.31224008E-01 63 10 6.86787787E-02-9.98492154E-02 1.25752158E-02-4.29439229E-02 4.22288453E-02 -63 11-9.12956305E-01-5.82253677E-01-3.80528514E-01 1.29426086E-03-1.25883725E-01 +63 11-9.12956304E-01-5.82253677E-01-3.80528514E-01 1.29426084E-03-1.25883725E-01 63 12 2.02562642E-01 1.75038880E-03-1.12090539E-02-1.69602610E-02 2.13173882E+00 63 13 4.88909259E-01 6.56354008E-01-9.87773471E-02 4.04320381E-02-6.33398712E-02 63 14-3.03683812E-02-9.68939330E-02 2.34474904E-02-7.83429446E-01 7.57391516E-02 63 15-3.03389183E-01 1.25130105E-01-2.69722303E-02 3.31869400E-02 9.59343010E-03 63 16-2.03650917E-02-5.16455405E-02 5.72484500E-01 1.36641595E-02-7.16668107E-02 63 17-2.68925827E-01-1.61363396E-02 2.89947137E-02 2.14939905E-02 5.63364956E-02 -63 18 6.73281455E-05 2.91288297E-01 1.37289509E-01 1.44360609E-01-1.19056347E-02 +63 18 6.73281448E-05 2.91288297E-01 1.37289509E-01 1.44360609E-01-1.19056347E-02 63 19-1.65970303E-02 1.95702274E-02 9.37573928E-02 3.88983127E-02 3.12690028E-02 63 20 2.43367625E-01 6.07803863E-01-6.45496730E-01 3.74397713E-01 1.00194523E-02 63 21 6.42207176E-02-9.50574920E-02 1.35165101E-02-3.58703856E-02-3.63535390E-01 63 22-6.01039783E-01-1.40237634E-01-4.07670532E-01 5.76735290E-03-1.22875563E-02 -63 23-1.37373807E-01 3.38963904E-02 2.18112099E-02-2.85229495E-02-2.02091331E-01 -63 24-3.20896721E-03 1.28466509E-01-3.42719022E-02 6.44147374E-02-4.83091313E-03 -63 25-2.56914293E-01-1.68973999E-03-3.50399778E-02 1.72285744E-02 8.11993817E-01 +63 23-1.37373807E-01 3.38963904E-02 2.18112099E-02-2.85229496E-02-2.02091331E-01 +63 24-3.20896720E-03 1.28466509E-01-3.42719022E-02 6.44147374E-02-4.83091313E-03 +63 25-2.56914293E-01-1.68973998E-03-3.50399778E-02 1.72285744E-02 8.11993817E-01 63 26-3.41635245E-02-4.33532483E-01-1.62226469E-02 1.52263387E-01 5.50781639E-03 63 27-2.26757871E-01-1.61713184E-02 1.84296581E-01 -64 1-5.33777431E-02 5.12988244E-02 7.40555103E-05 4.94621605E-02 6.61852135E-03 +64 1-5.33777431E-02 5.12988244E-02 7.40555104E-05 4.94621605E-02 6.61852135E-03 64 2 1.15762396E+00-1.08353981E-01-9.63461217E-02 3.51348336E-02-7.41171138E-03 64 3-4.63542857E-02 8.54819716E-02 5.55217631E-02-4.44207852E-02 3.43045808E-01 64 4 5.29240473E-01 1.10413686E-01 6.54824406E-02 1.14577634E-03-3.19099196E-02 @@ -1900,7 +1900,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 64 8-1.10698959E-01-3.57952371E-02-2.60053601E-02-5.26186215E-02-3.03380478E-02 64 9-1.89845112E-02 1.12446091E+00 6.65255289E-01-1.03986489E-01 1.29061868E-01 64 10 7.13882012E-02-1.95887267E-01 2.74108111E-02 1.16040062E-01-6.67973983E-02 -64 11-6.62056601E-01-2.24831590E-01 7.09061752E-01-2.68003350E-01-7.31551624E-04 +64 11-6.62056601E-01-2.24831590E-01 7.09061752E-01-2.68003350E-01-7.31551623E-04 64 12-1.24788432E-02 2.72158843E-02 3.59018009E-02 2.86763568E-02-1.81033252E-01 64 13-6.06805892E-02 3.19792973E-01-2.27234561E-01 3.54845978E-02-4.62412859E-02 64 14 7.90437782E-02-6.76536319E-02 4.91028195E-02-6.87582703E-01 2.98178115E-01 @@ -1908,7 +1908,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 64 16 2.27820304E-02 8.51473489E-02-7.22022831E-01-1.21913231E-01 8.00540793E-02 64 17 3.64594882E-01 4.69101206E-02-9.40075722E-02-2.12157268E-01-1.07659799E-01 64 18-3.82870087E-02-6.52462378E-01-6.46157455E-01-1.67154868E-01-1.13929264E-01 -64 19-1.08772878E-01 8.64405819E-03-1.16144466E-01 1.81527703E-02-5.66757338E-02 +64 19-1.08772878E-01 8.64405818E-03-1.16144466E-01 1.81527703E-02-5.66757338E-02 64 20 2.39979215E+00-3.05626463E-01-1.67022988E-01-3.17297352E-02-1.67964760E-02 64 21-3.96271512E-02 2.24966455E-01 3.73499351E-02-4.72341328E-02 2.17360195E-01 64 22 1.13675024E+00 1.46175007E-01 4.82624788E-01 2.63549757E-02-5.07945333E-02 @@ -1919,7 +1919,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 64 27-6.23612615E-02 2.07078411E-02-2.03450820E-02 65 1-7.13110525E-02 8.69349933E-02-1.34187098E-01 9.16619610E-02-8.29074067E-02 65 2 1.85485441E+00-7.20704703E-01 5.75216060E-01-4.15429837E-01-9.41055025E-03 -65 3 6.96116110E-02 1.65743826E-02-9.71226842E-02 8.82106921E-02-4.06620734E-02 +65 3 6.96116110E-02 1.65743826E-02-9.71226842E-02 8.82106921E-02-4.06620735E-02 65 4 7.19800328E-01-6.09582073E-01 3.86899992E-01-3.42192368E-03-1.77691552E-02 65 5 4.09312792E-02 1.07063228E-01-9.90240553E-03 4.48629556E-01 1.98048813E-01 65 6 1.19611578E+00-3.24364800E-01 3.66756147E-02-6.79407988E-03-5.80574466E-02 @@ -1936,24 +1936,24 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 65 17-3.84251932E-01 2.12709602E-02-5.42336723E-02-9.81054384E-02-5.54725459E-02 65 18 2.36914254E-02-1.74055510E-01-1.67760615E-01-2.08170123E-01 4.18850644E-02 65 19 6.32307615E-03 9.83058021E-02-1.87297922E-01 4.39790436E-02-6.40344911E-02 -65 20-6.06205323E-01-3.89405444E-01 5.74951387E-01-3.83967415E-01 3.54423968E-02 +65 20-6.06205323E-01-3.89405444E-01 5.74951387E-01-3.83967416E-01 3.54423968E-02 65 21-3.99248552E-03-1.57459905E-01 1.79574748E-02 1.92002615E-02-6.70004183E-01 65 22-8.41267704E-01-1.36725349E-01-5.01392857E-01-5.51676792E-03 2.37010655E-02 65 23-1.01256221E-01 5.06555531E-02 1.06039220E-01-5.71363122E-02-2.03189982E-01 65 24 5.86728299E-02 2.54274284E-01 4.30969992E-02-1.12375282E-01 6.26445644E-02 65 25 5.76129491E-01-4.99965996E-02 8.16086036E-01 4.33843339E-02-2.90986833E-01 65 26-3.51323042E-02-3.54985102E-01-1.41416753E-02 8.17360323E-02 1.10404633E-02 -65 27-6.37964005E-02-1.80789368E-02 1.01835464E-01 -66 1 2.44264028E-03-1.27026600E-02-4.07947663E-02-8.34812458E-02 1.25318835E-02 +65 27-6.37964006E-02-1.80789368E-02 1.01835464E-01 +66 1 2.44264029E-03-1.27026600E-02-4.07947663E-02-8.34812458E-02 1.25318835E-02 66 2-1.76140011E-01-5.18925858E-01-6.61209056E-01 8.91255685E-02 2.21816149E-03 -66 3 3.17225695E-02-1.09062306E-01-5.16050715E-02 3.56797751E-02-6.27610100E-02 -66 4-9.95393267E-01-6.12706628E-01 2.49074670E-02 8.47541514E-03-1.86267409E-02 -66 5 3.42794740E-02-7.75189403E-02 4.44565517E-02 8.39244063E-02 2.81218667E-01 +66 3 3.17225695E-02-1.09062306E-01-5.16050715E-02 3.56797751E-02-6.27610101E-02 +66 4-9.95393267E-01-6.12706628E-01 2.49074670E-02 8.47541513E-03-1.86267409E-02 +66 5 3.42794740E-02-7.75189402E-02 4.44565516E-02 8.39244064E-02 2.81218667E-01 66 6-9.19873327E-01 4.06858724E-01-5.18425400E-02 4.80303370E-02-7.25297266E-02 66 7-7.40027897E-02-2.44046338E-03 1.66603987E+00-3.79129414E-01-5.46147755E-01 66 8 8.73653963E-02 1.09509353E-02 3.68899765E-02 2.48452031E-02-1.72416363E-03 66 9 2.06656118E-02-5.92179772E-01-4.50931479E-01-1.07478940E-01-6.08635599E-02 -66 10-4.04666927E-03-3.17232929E-02-2.07107275E-02 1.24393870E-01 4.24179316E-04 +66 10-4.04666927E-03-3.17232929E-02-2.07107275E-02 1.24393870E-01 4.24179314E-04 66 11 3.03192557E-01-3.77662038E-01 5.54060761E-01-2.51616594E-01 2.64183385E-02 66 12 4.64677998E-02-1.04846456E-01-8.33211529E-02-1.67548369E-02-1.46173227E+00 66 13-5.70806767E-01-2.48733654E-01 2.68004314E-02 5.51892645E-02-6.89658849E-02 @@ -1961,7 +1961,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 66 15-3.17839129E-01 2.42943889E-01-3.90849509E-02 6.48453420E-02 3.45937637E-02 66 16-2.87110546E-02-9.48082110E-02 7.35423172E-01 4.87663864E-02-1.08499880E-01 66 17-3.61594840E-01 4.22887482E-02-7.35928028E-02-2.13288563E-01-1.12949506E-02 -66 18-2.85464253E-02-6.44505521E-01-5.98317515E-01 6.21601071E-03-1.58125865E-01 +66 18-2.85464253E-02-6.44505521E-01-5.98317515E-01 6.21601070E-03-1.58125865E-01 66 19-6.69353215E-02-8.17585714E-02-2.22017734E-01-1.55442389E-01 1.23328037E-02 66 20 2.08601634E+00-2.79831853E-01-1.03030257E+00 2.36852024E-01 3.21970347E-02 66 21-4.30844610E-02-2.08013524E-01 4.10775575E-02 3.69796316E-02-4.47556040E-01 @@ -1971,91 +1971,91 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 66 25-3.20364354E-01 2.88241949E-02 3.98824953E-02 3.90703314E-02-1.95252402E-01 66 26 5.93379793E-02 2.75296980E-01-3.84060211E-02-7.71154952E-02 9.00534961E-03 66 27-4.25679953E-03-1.27347724E-02 7.85585429E-02 -67 1-3.79924497E-02-1.70230509E-02 2.37858551E-02 1.61251683E-01-4.73734670E-02 +67 1-3.79924497E-02-1.70230509E-02 2.37858551E-02 1.61251683E-01-4.73734671E-02 67 2 1.54807298E+00-1.17592903E+00 8.50167608E-01-5.20053905E-01-8.90408203E-02 67 3 5.08285776E-02 1.79593503E-01-6.50220167E-02 6.86998798E-02 2.71370055E+00 -67 4 9.14023408E-01-9.12855135E-01 5.17799736E-01 3.49385111E-02 9.63442025E-04 -67 5 2.97197242E-02-1.77900640E-01 6.98708795E-02-1.42408756E+00 6.25867456E-01 -67 6-1.37052588E-01 1.74167871E-01 3.02013548E-02-3.66334034E-02 6.46480938E-02 -67 7 5.63576428E-02-7.40521417E-03-6.52393728E-01 1.90819156E+00-1.68462909E-01 -67 8 4.45774548E-01 2.49852943E-03-9.25544246E-03 3.67550144E-05 1.20961589E-02 -67 9 7.40589479E-03-1.29672813E-02-1.36860212E-02 9.24475720E-02-2.59352274E-02 -67 10 3.77289075E-02-7.27849645E-02-4.92420587E-02-1.25446740E-01 2.02110730E-02 -67 11-1.01100765E+00-1.25947411E+00-1.21902139E+00 1.18765597E-01 6.21024660E-03 -67 12 1.26332888E-02-5.56952320E-02-2.34758746E-01 6.95561051E-02-4.45367251E-01 +67 4 9.14023408E-01-9.12855135E-01 5.17799736E-01 3.49385112E-02 9.63442023E-04 +67 5 2.97197243E-02-1.77900640E-01 6.98708795E-02-1.42408756E+00 6.25867456E-01 +67 6-1.37052588E-01 1.74167871E-01 3.02013548E-02-3.66334033E-02 6.46480938E-02 +67 7 5.63576428E-02-7.40521415E-03-6.52393728E-01 1.90819156E+00-1.68462909E-01 +67 8 4.45774548E-01 2.49852943E-03-9.25544245E-03 3.67550057E-05 1.20961589E-02 +67 9 7.40589485E-03-1.29672814E-02-1.36860213E-02 9.24475720E-02-2.59352271E-02 +67 10 3.77289074E-02-7.27849644E-02-4.92420586E-02-1.25446740E-01 2.02110731E-02 +67 11-1.01100765E+00-1.25947411E+00-1.21902140E+00 1.18765597E-01 6.21024655E-03 +67 12 1.26332889E-02-5.56952321E-02-2.34758746E-01 6.95561051E-02-4.45367250E-01 67 13-2.43253330E-01-9.17940716E-01 2.71718710E-01 4.22912279E-02-4.74248068E-02 -67 14-4.22295635E-02-2.60324994E-02-7.83544152E-05-1.06376228E+00 1.60747789E-01 -67 15-2.94370241E-01 1.43438035E-01 1.19733056E-03 1.41533057E-03 1.65883538E-03 -67 16 1.94119652E-02-5.94789496E-03-3.76734523E-02 4.31946505E-03 3.65751044E-02 -67 17 5.89927470E-03-2.19675915E-02 2.17705103E-02 5.14065707E-02 2.28559275E-02 -67 18 4.48017056E-04 5.12102546E-01 2.68505920E-01 2.10730313E-01 2.40672916E-04 -67 19 3.58518043E-02-1.35437953E-01 1.14906459E-01-7.88527778E-02 5.50647080E-02 -67 20-5.83521122E-01 6.54942884E-01-1.41873896E+00 6.69683620E-01 4.36431723E-04 -67 21-1.06823517E-02-2.15462590E-02-2.78996651E-02 2.12468484E-02 3.36200682E-02 -67 22 1.07593623E-02-4.93977450E-02 4.39652480E-02 2.06816510E-03-5.35106787E-03 -67 23-1.56636218E-02 9.77046055E-02-2.62288232E-02-2.92173690E-02-3.09492075E-02 -67 24 2.04407856E-01-6.73328154E-02 2.37686869E-03-6.55972210E-02-8.82956692E-02 -67 25 7.51932948E-01 4.29288153E-02 5.81970281E-01-5.37231792E-02-1.86679249E-01 -67 26 1.86681660E-02-4.21526574E-01 9.50262509E-03 9.44457948E-02-3.56572518E-03 -67 27-7.42895497E-03-1.06410290E-02-6.22562602E-02 -68 1-1.49440928E-03-6.90889687E-02-5.35265933E-02-7.86676030E-02 1.60040170E-02 -68 2 7.31254685E-01-1.71589472E+00-1.13029125E+00 1.95644903E-02-1.44895111E-02 -68 3-4.28457794E-03-1.32399485E-01-1.01491522E-01-3.43946878E-02-7.46053809E-02 -68 4-1.11827690E+00-6.27687970E-01 7.11620458E-02-5.41585845E-02 6.99270213E-03 -68 5-6.43453958E-02-6.39323153E-02 7.80278239E-03 2.22059715E+00-7.68664254E-01 -68 6-2.67100113E-01-6.09749749E-02 8.71312273E-03-5.81934867E-02-3.27973788E-02 -68 7 1.18804015E-01-4.44372122E-02 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2.37686867E-03-6.55972210E-02-8.82956692E-02 +67 25 7.51932949E-01 4.29288153E-02 5.81970281E-01-5.37231792E-02-1.86679249E-01 +67 26 1.86681659E-02-4.21526574E-01 9.50262506E-03 9.44457949E-02-3.56572513E-03 +67 27-7.42895521E-03-1.06410290E-02-6.22562601E-02 +68 1-1.49440930E-03-6.90889687E-02-5.35265933E-02-7.86676029E-02 1.60040169E-02 +68 2 7.31254686E-01-1.71589473E+00-1.13029125E+00 1.95644901E-02-1.44895111E-02 +68 3-4.28457791E-03-1.32399484E-01-1.01491522E-01-3.43946877E-02-7.46053793E-02 +68 4-1.11827690E+00-6.27687971E-01 7.11620461E-02-5.41585845E-02 6.99270213E-03 +68 5-6.43453958E-02-6.39323154E-02 7.80278243E-03 2.22059715E+00-7.68664254E-01 +68 6-2.67100113E-01-6.09749748E-02 8.71312275E-03-5.81934867E-02-3.27973787E-02 +68 7 1.18804015E-01-4.44372122E-02 3.39861494E-01-7.55592793E-01 9.07999362E-01 +68 8-4.94159153E-01-7.13296503E-06-9.45823595E-03 1.42186792E-02-2.49376689E-02 68 9-1.06294212E-01 1.85618477E-01 2.16919022E-01-1.17846205E-01-5.15710034E-01 -68 10 1.59293660E-02-1.17728557E-02-2.05651389E-01-4.87705718E-03-7.03900826E-02 -68 11-1.24424814E+00-1.76341307E+00 1.92756213E-01-3.66521940E-01 8.19168675E-02 -68 12-7.52415013E-02 1.98779379E-01-6.76450447E-02-1.11720400E-02-2.07321052E+00 -68 13 6.93287269E-01-1.76945208E-01 1.22688147E-01 5.75993572E-04 3.95774178E-03 +68 10 1.59293661E-02-1.17728557E-02-2.05651389E-01-4.87705725E-03-7.03900826E-02 +68 11-1.24424814E+00-1.76341307E+00 1.92756212E-01-3.66521940E-01 8.19168675E-02 +68 12-7.52415013E-02 1.98779379E-01-6.76450448E-02-1.11720400E-02-2.07321052E+00 +68 13 6.93287268E-01-1.76945208E-01 1.22688147E-01 5.75993594E-04 3.95774175E-03 68 14-8.36479660E-02 2.21394566E-02-1.62749976E-02-1.51569346E-01-6.02293258E-02 -68 15-2.36695227E-03-7.82504334E-03 4.84325822E-02-5.23688953E-02 9.68695140E-02 -68 16 9.20068352E-03 2.61865066E-02-1.19484527E+00 2.65842521E-01 1.17975912E-01 -68 17 4.20098907E-01-1.08695034E-02 1.01146992E-04 1.17965995E-02-2.28795314E-02 -68 18-1.09877852E-02 3.21827103E-01 1.48005926E-01 4.30135075E-02 4.21354093E-02 -68 19 3.38824985E-02-1.08998663E-01 1.19699337E-02-2.20088732E-02-4.83642603E-02 -68 20-4.00246068E-01 4.26057325E-01-2.55332919E-01 2.04404646E-01-4.69183039E-03 +68 15-2.36695242E-03-7.82504326E-03 4.84325822E-02-5.23688953E-02 9.68695140E-02 +68 16 9.20068353E-03 2.61865066E-02-1.19484527E+00 2.65842521E-01 1.17975912E-01 +68 17 4.20098907E-01-1.08695035E-02 1.01147004E-04 1.17965995E-02-2.28795314E-02 +68 18-1.09877852E-02 3.21827103E-01 1.48005926E-01 4.30135076E-02 4.21354093E-02 +68 19 3.38824985E-02-1.08998663E-01 1.19699338E-02-2.20088733E-02-4.83642602E-02 +68 20-4.00246068E-01 4.26057326E-01-2.55332919E-01 2.04404646E-01-4.69183039E-03 68 21-1.09577108E-01-8.32821546E-02 3.10981632E-02 1.72549459E-01 7.40262890E-01 68 22 1.83719839E-01 3.77858053E-01 1.36732282E+00-5.86236205E-02 6.61636617E-02 68 23 5.89533965E-02 1.66009390E-02 4.77781668E-02 1.22250562E+00 2.22213584E-01 -68 24 5.01824250E-02 1.90545905E-01 2.95184111E-02-2.35356637E-02 4.62416042E-02 -68 25-1.62073910E-01-1.07481476E-03-1.08289935E-01 9.97427950E-02 2.69167504E-01 -68 26 9.50939984E-02-4.41885252E-01 4.16128115E-02-2.12754800E-01-8.75180767E-02 +68 24 5.01824251E-02 1.90545905E-01 2.95184111E-02-2.35356637E-02 4.62416041E-02 +68 25-1.62073909E-01-1.07481474E-03-1.08289934E-01 9.97427950E-02 2.69167504E-01 +68 26 9.50939984E-02-4.41885253E-01 4.16128115E-02-2.12754800E-01-8.75180767E-02 68 27 4.42742582E-01 3.09802171E-02-2.41487796E-01 69 1 1.35296328E-02 2.26861375E-02 2.15981419E-02 1.63105094E-02-1.49733270E-02 -69 2-1.00664102E+00 9.84725838E-01 4.19236555E-01-1.93278196E-02 9.60952051E-03 -69 3-4.53104101E-02 5.32695212E-02-3.88341465E-03-3.27114811E-03-1.06813381E-02 +69 2-1.00664102E+00 9.84725838E-01 4.19236555E-01-1.93278196E-02 9.60952052E-03 +69 3-4.53104101E-02 5.32695212E-02-3.88341465E-03-3.27114812E-03-1.06813383E-02 69 4 1.23231278E+00 5.36808861E-01 2.18674021E-01 7.27204617E-03 1.47960044E-02 69 5-2.90939515E-02 4.78707993E-02-5.95741385E-03-6.30917093E-01-9.52789041E-02 -69 6 1.73577594E-02 2.01064225E-02 6.76317066E-03 3.72230543E-02 6.31740164E-02 -69 7-7.69702341E-02 3.19845595E-02-8.89625873E-01 6.62999729E-01-1.45425496E-01 +69 6 1.73577594E-02 2.01064225E-02 6.76317065E-03 3.72230543E-02 6.31740164E-02 +69 7-7.69702341E-02 3.19845595E-02-8.89625872E-01 6.62999729E-01-1.45425496E-01 69 8 1.18157332E-01 3.87587639E-03-6.25891520E-02-7.54637922E-02-2.02646141E-02 69 9-2.42394379E-02 3.44921301E-01 1.75027368E-01-2.72343754E-01-7.80321464E-01 -69 10-4.83195826E-02-8.85874592E-02 8.96697463E-02-1.11107084E-01 6.79854491E-02 +69 10-4.83195826E-02-8.85874592E-02 8.96697464E-02-1.11107083E-01 6.79854491E-02 69 11 1.93158517E+00 7.96760203E-01-7.59666216E-01 5.88099909E-01-4.99042333E-02 69 12-5.90899592E-02-9.01173185E-02 9.52739132E-02-1.53330918E-01 2.08822605E+00 -69 13-5.34645747E-01 2.79195512E-01-4.54168919E-01 4.42717492E-04-7.61026729E-04 +69 13-5.34645747E-01 2.79195512E-01-4.54168919E-01 4.42717491E-04-7.61026727E-04 69 14 7.79087191E-02 4.30823405E-02 1.68240454E-02 4.53155142E-02 2.25680695E-01 69 15 1.28915804E-01 2.45529036E-02 5.37447149E-02-5.36586729E-02 9.77834206E-02 69 16-1.72675275E-03-3.50350570E-02-1.45895853E+00 4.23731042E-01 9.93777590E-02 -69 17 3.86355733E-01 1.46937579E-02-1.92996129E-03-4.76810774E-02 2.12837972E-02 +69 17 3.86355733E-01 1.46937579E-02-1.92996130E-03-4.76810774E-02 2.12837972E-02 69 18-2.52114401E-02-5.31687167E-01-2.73573104E-01 7.12451094E-02-7.81959577E-02 69 19 1.55282649E-02-1.27737957E-01-7.21596202E-02-1.91936819E-01-3.23863921E-02 69 20-2.70399663E-01-1.05557015E+00-5.64167785E-01-7.84605609E-02 2.73771734E-02 -69 21-9.41232847E-02-2.16810765E-01 1.41584792E-01 1.52478393E-01 5.90754286E-02 +69 21-9.41232846E-02-2.16810765E-01 1.41584792E-01 1.52478393E-01 5.90754286E-02 69 22-3.43477254E-01 5.60484372E-01 2.30530899E+00-2.53060038E-02 4.57597405E-02 69 23-2.26990608E-01 6.80492903E-02 1.11429243E-01 5.11694269E-01-9.98888904E-01 69 24 1.10410385E-01 3.99278498E-01-2.41246189E-02-1.12258907E-01-6.54032061E-02 -69 25 1.36501182E-01-4.14856296E-02 3.01816276E-01-8.17475598E-02 1.35929482E-01 +69 25 1.36501182E-01-4.14856296E-02 3.01816276E-01-8.17475598E-02 1.35929481E-01 69 26-7.49877673E-02 5.18364034E-02-9.91020610E-03-3.61988940E-01-7.56345515E-02 69 27 3.00738551E-01 5.99699116E-03-2.04304386E-01 70 1 2.11956835E-02-8.48681199E-02 1.47310614E-01 2.86407619E-03 3.09080692E-02 -70 2 1.68341693E-01 7.37820796E-02-2.11459725E-02 7.04563415E-02-1.51225537E-02 -70 3 1.34656445E-01-3.44210463E-02-1.15576882E-01 3.65847090E-02-4.99046176E-01 -70 4 1.01696180E+00 4.70059080E-01-5.98917633E-02-2.76899321E-02 4.90373931E-02 +70 2 1.68341693E-01 7.37820796E-02-2.11459726E-02 7.04563415E-02-1.51225537E-02 +70 3 1.34656445E-01-3.44210463E-02-1.15576882E-01 3.65847090E-02-4.99046175E-01 +70 4 1.01696180E+00 4.70059080E-01-5.98917632E-02-2.76899321E-02 4.90373931E-02 70 5-9.95766203E-02 1.28370321E-02-3.55315402E-02 5.49550635E-01-7.02531758E-01 70 6 2.86395838E-01-2.69891546E-01 3.25350620E-02 1.09090070E-02 6.17493067E-02 70 7 1.06265843E-03 1.73928129E-02-1.35926511E+00 3.30955594E-01 6.62979301E-01 @@ -2074,14 +2074,14 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 70 20-1.61314564E+00-8.43486634E-01-2.13620954E+00 5.33934799E-01-2.50984519E-02 70 21 7.77858243E-02 1.49019545E-01 6.60249360E-02-9.84276249E-02 2.27925532E-01 70 22 2.11244837E-01-3.04580263E-01-9.23196025E-01-1.17557798E-02 3.57609228E-02 -70 23 2.09600737E-01-2.55490847E-02-7.73332019E-02 6.62836530E-02 6.78329326E-01 +70 23 2.09600737E-01-2.55490847E-02-7.73332019E-02 6.62836529E-02 6.78329326E-01 70 24-2.02011195E-01-1.42699117E-01-4.04197338E-02-1.98729463E-01-3.56130125E-02 70 25-6.52446925E-02-4.44419560E-02 1.79898549E-01-7.34513427E-02 4.96167941E-01 70 26-4.46866756E-02-3.13027788E-01 4.60013896E-03 4.13617383E-02 2.00235723E-02 70 27-6.14739801E-02 1.98619470E-02 1.26844450E-01 71 1-3.04724259E-02-6.94036339E-02 2.47035477E-01 1.76012138E-01-1.11002774E-02 71 2 2.35891546E+00 8.55987703E-01 9.27129154E-01-1.46637713E-01 2.85390849E-02 -71 3-4.91610420E-02 4.89862886E-02 5.65109056E-02-3.97284355E-02-1.26731813E+00 +71 3-4.91610420E-02 4.89862885E-02 5.65109056E-02-3.97284355E-02-1.26731813E+00 71 4-6.91083974E-01-4.45691095E-01 5.20000952E-02 3.22528015E-02-1.28147977E-02 71 5 2.66769213E-02 8.18238223E-02-1.88098207E-02-7.71429299E-01 6.38143844E-01 71 6 2.14053930E+00-6.16627597E-01-1.40581527E-02 5.21452635E-02-2.46455365E-01 @@ -2091,7 +2091,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 71 10-6.62665233E-02 2.72854005E-02-8.44205464E-02 1.58289340E-01-6.06277898E-02 71 11 2.52149360E+00-1.13726870E+00 1.16439262E+00-6.25702685E-01 3.71191718E-02 71 12 3.05525797E-02-8.48551185E-02 4.28684672E-02-5.34327718E-02-2.14504832E+00 -71 13-9.26652901E-01 1.37751220E+00-6.88982258E-01 4.11658029E-02-1.01400334E-02 +71 13-9.26652901E-01 1.37751220E+00-6.88982258E-01 4.11658029E-02-1.01400335E-02 71 14 1.36869181E-02-2.59030546E-03 2.40741546E-03-1.37083040E+00 1.11185964E-01 71 15-4.68842180E-01 1.96597719E-01 7.98802122E-03-1.86565391E-03 2.74832382E-02 71 16-4.99588962E-02-3.95714686E-03-2.57183525E-01 6.54203216E-02 2.50386778E-03 @@ -2099,185 +2099,185 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 71 18 1.10759680E-02 8.79724564E-01 4.81377728E-01 2.97024711E-01 3.43888071E-02 71 19 1.25575908E-02-5.77351818E-02 2.34129823E-01 1.14860977E-02 5.89404690E-02 71 20 2.86568270E-01 1.63421847E+00-1.11610498E+00 7.92174982E-01 9.68259562E-03 -71 21-6.78200948E-02-7.10337801E-02-1.47887941E-01 1.12676630E-01 3.24957472E-03 -71 22-1.53083230E-02 2.82351104E-01 3.30640020E-01 2.06056775E-03-6.19578366E-03 +71 21-6.78200948E-02-7.10337801E-02-1.47887941E-01 1.12676630E-01 3.24957473E-03 +71 22-1.53083229E-02 2.82351104E-01 3.30640020E-01 2.06056775E-03-6.19578366E-03 71 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2.89790030E-01 78 5-6.49933903E-02 3.67466107E-02-2.08697883E-01 1.24819749E+00-9.08967645E-01 78 6-1.47219835E+00 4.74041282E-01 2.46271803E-02 3.59472839E-01 1.37484785E-01 78 7-2.57911845E-01-3.74764678E-02-1.94912568E+00 1.66316639E+00 5.57860273E-01 -78 8 2.98337789E-01-4.46378487E-03 5.01561452E-02 1.23082552E-01-1.58001522E-01 +78 8 2.98337789E-01-4.46378486E-03 5.01561452E-02 1.23082552E-01-1.58001522E-01 78 9 1.23814777E-01-1.25846763E-01-1.69792904E-01 4.12026125E-01-3.13228260E-01 -78 10-8.43926186E-03 7.08734565E-03 1.22391782E-01 4.78146865E-01-1.65860053E-01 +78 10-8.43926186E-03 7.08734566E-03 1.22391782E-01 4.78146865E-01-1.65860053E-01 78 11 1.21409248E+00-5.25996102E-01 3.19709950E+00-1.14549944E+00 5.41471009E-02 78 12 8.24677239E-02 1.32338276E-01 2.45748305E-01 6.96629457E-03-2.52296634E+00 78 13-2.61201041E+00 1.40415058E+00-1.02981481E+00 1.05442663E-02-2.43950446E-02 @@ -2286,51 +2286,51 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 78 16 2.15929561E-02-4.64677243E-03-7.39795091E-02 2.65569125E-02 2.07534694E-02 78 17 1.48833519E-02-7.23776613E-03 2.09137377E-03 4.44013760E-02-6.46024524E-02 78 18 6.21532552E-02 2.32432094E-01 1.88138106E-01-1.50671502E-02 4.55730932E-02 -78 19-2.35341065E-02-4.28827976E-01 2.30851256E-01 9.36923851E-02 5.89968429E-02 +78 19-2.35341065E-02-4.28827976E-01 2.30851256E-01 9.36923851E-02 5.89968430E-02 78 20 2.28010915E+00 1.16113519E+00 8.96128029E-01-7.22540796E-02 1.27166719E-02 -78 21 5.54242152E-02 8.07629056E-02 3.65004634E-02-2.94423440E-03-1.66090407E-01 +78 21 5.54242152E-02 8.07629056E-02 3.65004634E-02-2.94423439E-03-1.66090407E-01 78 22-3.46360501E-01-1.03718738E-01 2.87715497E-01 1.05439704E-02 1.36021928E-02 78 23 2.72692936E-02 5.01994122E-02 4.06763597E-02-6.86379976E-01-3.82301943E-01 -78 24-9.19332436E-02 5.65395010E-02 1.52008485E-01 4.63705655E-04-4.02956670E-02 +78 24-9.19332436E-02 5.65395010E-02 1.52008485E-01 4.63705630E-04-4.02956670E-02 78 25-6.62696976E-01-1.51182278E-01 7.37141603E-01-5.00020750E-02 3.93056707E-01 78 26-2.73560766E-02-2.49696966E-01 9.00500986E-02 7.27579198E-02-6.90313218E-03 78 27 1.75028895E-02-1.27120302E-01-1.39110543E-01 79 1 2.86547957E-02-1.49343487E-01 1.73762214E-01-1.54130441E-01-2.60034313E-01 -79 2-5.97452274E-01 5.11830073E-01 9.25909082E-02 4.02290098E-01 3.04697677E-02 +79 2-5.97452274E-01 5.11830073E-01 9.25909081E-02 4.02290098E-01 3.04697677E-02 79 3-3.94414697E-02-1.35452833E-01 2.32175773E-01 2.96411809E-01 1.08112377E-01 -79 4-1.08265717E-01-5.58068154E-01-3.02558599E-01-1.64396923E-02-1.39200902E-01 +79 4-1.08265718E-01-5.58068154E-01-3.02558599E-01-1.64396923E-02-1.39200902E-01 79 5 9.54019703E-02-2.68324847E-01-2.88334526E-01 3.77500845E-01-3.22480459E-01 79 6 6.33758499E-01 4.37788989E-02-9.96604695E-03-7.59474061E-02-2.02599285E-01 79 7 7.42598627E-02-2.49341654E-01-1.79605760E-01-1.21223958E-01 1.63927990E-01 -79 8 1.38891647E-01 3.37584870E-03-1.13926286E-02 7.90762219E-03-3.59531253E-01 +79 8 1.38891647E-01 3.37584870E-03-1.13926286E-02 7.90762221E-03-3.59531253E-01 79 9-2.71224494E-01-2.25438241E-01-1.78998599E-01 8.63294826E-01 5.80062278E-01 79 10-1.45249569E-02-1.20941028E-01 3.85197697E-02-8.64227157E-02 1.97058225E-02 79 11 1.75038486E-01 1.06244875E+00 2.56174067E-01 9.77193679E-02-2.35651772E-02 79 12-1.14439389E-01-6.39157439E-02 1.71873230E-01 1.72828734E-01 3.05938234E-01 -79 13-4.77827500E-01-6.16863220E-01 3.21453898E-02-2.74726466E-03 1.36845494E-03 +79 13-4.77827500E-01-6.16863220E-01 3.21453898E-02-2.74726466E-03 1.36845495E-03 79 14 2.40192561E-02-3.31845026E-02-2.72459064E-03 1.90952666E-01-1.94499006E-02 -79 15 1.04368634E-02 5.70186380E-03-6.56559060E-03-2.34238945E-03 1.10230722E-01 -79 16 3.92005542E-02-8.18265084E-03 3.09639947E-01-9.45156779E-04-2.74831983E-04 -79 17-1.45012028E-01 4.33729948E-03-3.71910743E-03-2.29419982E-02 3.02633099E-02 +79 15 1.04368634E-02 5.70186380E-03-6.56559060E-03-2.34238944E-03 1.10230722E-01 +79 16 3.92005542E-02-8.18265084E-03 3.09639947E-01-9.45156786E-04-2.74831984E-04 +79 17-1.45012028E-01 4.33729948E-03-3.71910744E-03-2.29419982E-02 3.02633099E-02 79 18 1.65788039E-02-1.49301779E-01-4.86702328E-02-1.03026687E-01-3.00896437E-03 79 19-4.46051720E-03-5.07389494E-02-5.33742019E-02-1.10063778E-01 5.97865970E-02 79 20 4.47502061E-01-1.21267321E-01 4.96585783E-01-2.29642768E-01-8.17687786E-03 79 21 2.03031372E-01 1.83973667E-01 3.36204440E-02-1.65393521E-01-4.40680837E-01 -79 22-4.98437679E-01-3.28732524E-01-8.39308553E-02 7.39667979E-03 2.30445436E-04 -79 23-9.11117134E-02-4.06172996E-03-3.58384133E-02-1.52992576E-01-7.69662299E-02 -79 24 1.16516103E-01 3.73590931E-03-3.36549787E-02 4.50956182E-02 7.41786133E-02 +79 22-4.98437679E-01-3.28732524E-01-8.39308553E-02 7.39667979E-03 2.30445439E-04 +79 23-9.11117134E-02-4.06172996E-03-3.58384132E-02-1.52992576E-01-7.69662299E-02 +79 24 1.16516103E-01 3.73590930E-03-3.36549787E-02 4.50956182E-02 7.41786133E-02 79 25-1.33868884E-01 1.39310242E-01 1.00852977E-01-2.48714672E-02 3.64009206E-02 79 26-1.09580516E-03-2.92829721E-02 2.86698068E-01 2.57185479E-01-2.20391763E-01 79 27-1.89314990E-01-2.75768212E-03-4.90250290E-02 80 1 2.43759756E-02 1.40670514E-01 1.72994791E-01 1.26787046E-01 2.64519829E-01 80 2 1.31433213E-01-2.58765285E-01 2.44753550E-01-4.43631008E-01 8.42463760E-02 80 3 1.66689146E-01 2.00607747E-01 1.45298186E-01-2.39377998E-01-1.59978749E+00 -80 4-1.09672731E+00 8.47778398E-01-2.48444899E-01 7.05053634E-04 2.49462600E-01 +80 4-1.09672731E+00 8.47778398E-01-2.48444899E-01 7.05053635E-04 2.49462600E-01 80 5-1.12750932E-01-2.52506274E-01 2.27769871E-01-9.69672716E-01 5.51515417E-01 80 6 3.40450175E-01-1.23615037E-01-3.97957863E-02 3.12962087E-01-3.53859762E-01 80 7 5.37167552E-02-1.22648494E-01 1.00553231E+00-3.41977626E-01-8.59443687E-01 80 8 2.32240174E-01-8.34906569E-03 6.85976963E-02 2.07867017E-01-2.06859307E-01 -80 9 1.06462769E-01 9.68546442E-02-2.26636285E-01 5.45846553E-01-9.51341065E-02 +80 9 1.06462769E-01 9.68546442E-02-2.26636285E-01 5.45846553E-01-9.51341066E-02 80 10-5.77056216E-03-3.15800031E-02 2.02348981E-01-2.69112939E-02 5.24687456E-02 80 11-1.03422379E+00 1.73489447E-01-1.11433943E+00 5.26981887E-01-4.40233590E-02 80 12 6.80756055E-02 3.14602815E-01 2.65182812E-01-1.61359094E-01 1.60880516E+00 @@ -2339,24 +2339,24 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 80 15 2.04581316E-01-6.71515642E-02-6.18236836E-03 1.13258284E-02-1.02577894E-01 80 16 1.83039585E-02-1.46430337E-02 5.22430377E-02-6.59574892E-02 2.06560144E-02 80 17-3.00591707E-02 1.61902619E-02-5.37736562E-02 2.64531327E-02-4.27122323E-02 -80 18-8.19030087E-04-3.97384232E-01-1.50850515E-01-3.98156751E-02-8.65440465E-04 -80 19 1.08516135E-02-2.88936697E-01 3.06604717E-02-2.38844319E-03 8.23716506E-02 +80 18-8.19030087E-04-3.97384232E-01-1.50850515E-01-3.98156751E-02-8.65440462E-04 +80 19 1.08516135E-02-2.88936697E-01 3.06604716E-02-2.38844319E-03 8.23716506E-02 80 20-2.03877447E-01-8.73207723E-01 7.36347089E-02-3.76083030E-01 2.06696141E-02 80 21-2.57287772E-01-1.55789971E-01 5.26571330E-02 5.82823739E-02 4.16763154E-01 80 22 4.56398015E-01-2.79404324E-01-2.83727972E-01-1.26289215E-02 3.02671624E-02 80 23-1.82154952E-02 1.79311442E-02 3.64229396E-02 1.16774410E-01 2.39471367E-01 80 24 2.75265272E-02-7.74378333E-02 7.20447935E-02-1.69836741E-01 1.15104020E-01 80 25 2.76251500E-01 2.76581675E-01-5.62712656E-01 3.99666026E-02-1.23794598E-01 -80 26-1.06102358E-02 4.39056016E-01 8.32824477E-02 1.19721547E-01-4.48884454E-03 -80 27-3.91708454E-02-1.55237221E-01-1.20176555E-01 +80 26-1.06102358E-02 4.39056016E-01 8.32824477E-02 1.19721547E-01-4.48884452E-03 +80 27-3.91708453E-02-1.55237221E-01-1.20176555E-01 81 1-2.58102216E-02 9.37664610E-03-8.87288174E-02 1.38512824E-02-9.68262269E-02 -81 2 7.31618355E-01-3.79901158E-01 2.97591397E-01-8.48080547E-02 5.67960981E-03 +81 2 7.31618355E-01-3.79901158E-01 2.97591397E-01-8.48080548E-02 5.67960981E-03 81 3-2.20974363E-01 1.20567124E-01-1.39433524E-02-7.11390447E-02-3.32732033E-01 -81 4-9.73787130E-02 6.90842894E-01-1.09654986E-01 1.38315873E-02-3.77817120E-02 +81 4-9.73787129E-02 6.90842894E-01-1.09654986E-01 1.38315873E-02-3.77817120E-02 81 5-6.67527724E-02 3.58656045E-02 3.67900201E-02-6.11850926E-01 6.38018528E-01 81 6-2.52615468E-01 1.52143187E-01-1.40991672E-02-8.66185527E-02 5.45998149E-02 -81 7-5.62119847E-02 9.19637384E-02 7.65914020E-01-1.20848575E-03-4.47329815E-01 -81 8 7.30303747E-02-1.83893692E-02 1.90605561E-01 6.19286248E-01 1.23823303E-01 +81 7-5.62119847E-02 9.19637384E-02 7.65914020E-01-1.20848573E-03-4.47329815E-01 +81 8 7.30303748E-02-1.83893692E-02 1.90605561E-01 6.19286248E-01 1.23823303E-01 81 9-3.96237118E-01-6.64724236E-02-9.17145939E-01-2.42111925E-01 1.29086412E+00 81 10 2.91512239E-02-9.58184898E-02 2.23024003E-02-2.14744774E-02 2.10914509E-02 81 11-4.48570917E-01-5.15871503E-01-4.95238181E-01 2.75138787E-02-2.03969767E-02 @@ -2367,19 +2367,19 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 81 16-2.85866682E-02 2.83204528E-03 4.52666766E-01-1.48187446E-01-8.55269246E-02 81 17-1.64382243E-01 5.04115086E-03-3.10040324E-02-6.59656056E-02-1.72663110E-03 81 18-3.76759437E-03 9.19306481E-02 4.94798054E-02-1.97560490E-02-2.01582895E-02 -81 19-2.67822905E-03 3.16573448E-02-7.78663465E-02-3.06918152E-02-1.33727159E-01 -81 20-4.56213845E-01 2.82344602E-02-4.56606332E-02 1.93546210E-01 3.81980054E-02 +81 19-2.67822905E-03 3.16573447E-02-7.78663465E-02-3.06918152E-02-1.33727159E-01 +81 20-4.56213846E-01 2.82344603E-02-4.56606332E-02 1.93546210E-01 3.81980055E-02 81 21-1.96725938E-01-5.82664272E-02-8.31590974E-02-1.12858130E-02 1.99944190E-01 81 22 3.40586825E-01 3.00784950E-02-9.22814725E-01-1.19548330E-02 1.20375678E-01 81 23-1.40655235E-01-2.89072328E-02 7.96622857E-03-5.50551407E-01 1.20986752E-01 81 24-1.02501618E-01-7.70161774E-02 3.22741615E-02-2.12580693E-02-1.70440592E-01 81 25 2.45090182E-01-1.77401272E-01-2.93125137E-01-1.04153068E-01-1.96210064E-01 -81 26-1.65163163E-01 1.98507886E-01 1.14098233E-03 3.10830990E-02-3.52756657E-01 +81 26-1.65163163E-01 1.98507886E-01 1.14098232E-03 3.10830990E-02-3.52756657E-01 81 27-3.99867465E-01 2.24035625E-01 2.73405936E-01 82 1-1.29066349E-02 1.53716004E-01 4.03067490E-02-1.44077147E-02-9.22595818E-02 -82 2 1.02011101E-01 2.46680459E-01 6.73909467E-01-8.06762731E-02 9.79426704E-03 +82 2 1.02011101E-01 2.46680459E-01 6.73909467E-01-8.06762730E-02 9.79426704E-03 82 3-4.28484191E-02-1.58725631E-01 2.44884712E-02 1.97715534E-01-3.04365665E-01 -82 4-2.58468238E-01-2.40428746E-01-2.49532522E-01 1.64547417E-02 7.18151850E-02 +82 4-2.58468238E-01-2.40428746E-01-2.49532522E-01 1.64547417E-02 7.18151851E-02 82 5 4.48477046E-02-7.84905701E-02-1.00289784E-01-5.72896315E-01 2.99865250E-01 82 6 6.14757570E-01-1.73822243E-02-2.03562555E-02 5.33673168E-02-3.00799835E-02 82 7 1.13499193E-02 2.73713889E-02 2.29733700E-01-5.69031101E-01-1.10742009E-01 @@ -2395,13 +2395,13 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 82 17 2.15778567E-01-5.61467228E-03 4.42588021E-02-1.06353744E-01 1.08369989E-01 82 18-4.25085696E-03-2.54390990E-02 3.08306692E-02-7.40055622E-02 8.68210500E-03 82 19-5.68878525E-03 1.80590347E-01-9.34877022E-02-5.16281732E-02 8.35737611E-02 -82 20-2.41341255E-01-3.37494814E-02 7.05615270E-03-1.17237075E-01 3.10103424E-02 +82 20-2.41341255E-01-3.37494813E-02 7.05615275E-03-1.17237075E-01 3.10103424E-02 82 21 4.27383765E-01 3.86757869E-01-5.73300673E-03-1.46205406E-01-2.75276851E-01 82 22-3.85689793E-01 3.51096581E-01 1.56552256E+00-6.05285466E-03-1.74920852E-02 82 23 3.22723162E-02-2.70646127E-02-6.04993883E-02 4.94521604E-01-4.02660065E-01 -82 24 1.09128896E-01 1.09929378E-01-7.70129174E-02 9.02413164E-02 2.21799966E-02 +82 24 1.09128896E-01 1.09929378E-01-7.70129174E-02 9.02413164E-02 2.21799965E-02 82 25 2.70501246E-01 4.64001295E-02 2.00358436E-02 9.33929160E-02-1.45463511E-01 -82 26-1.11737673E-04 1.51296430E-01-1.58552650E-01-2.44770023E-01 7.75659839E-02 +82 26-1.11737673E-04 1.51296430E-01-1.58552650E-01-2.44770023E-01 7.75659840E-02 82 27 2.80098713E-01-1.63037953E-01-2.54701119E-01 83 1-2.26771426E-02 2.22528891E-01 1.71227645E-01-1.26526698E-01-4.53743117E-01 83 2 6.71436778E-01-9.69776923E-01 7.02916841E-01 1.35070501E-01 2.79448918E-02 @@ -2412,11 +2412,11 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 83 7 4.77739169E-02 3.13979999E-01 1.00570435E+00-1.52564320E-01-1.01764880E+00 83 8-9.17531703E-02 7.18666683E-03-3.94555255E-02-2.06871266E-01 1.87752262E-01 83 9 2.65003595E-02 7.26081830E-02 2.86002476E-01-5.28506094E-01-8.54398469E-02 -83 10 1.67305111E-02 4.59468643E-04-1.54496485E-02-9.05338966E-02 1.78030164E-01 +83 10 1.67305111E-02 4.59468627E-04-1.54496485E-02-9.05338966E-02 1.78030164E-01 83 11-5.41726404E-01-7.48920489E-01-1.38927521E+00 1.27750918E-01-2.58542214E-02 83 12-1.06985336E-01 2.73278125E-01 1.17744650E-01 2.59517623E-01 1.53707359E+00 83 13 1.21742855E+00 2.19127673E-01-2.08537185E-01-1.16997199E-02 3.30011176E-02 -83 14-2.09209416E-03 6.38456694E-02-5.10790583E-02 4.51369334E-02 8.13360755E-02 +83 14-2.09209417E-03 6.38456694E-02-5.10790583E-02 4.51369334E-02 8.13360755E-02 83 15 2.18923133E-01-3.34293754E-02 5.19757726E-03 1.66823441E-02 4.70327713E-02 83 16-3.83626054E-02 2.26415161E-02-1.72446401E-01-4.59695120E-02-2.49399398E-03 83 17 1.74757415E-01 8.52499304E-03-3.37454723E-02 4.94015356E-03-2.72850258E-02 @@ -2425,12 +2425,12 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 83 20-8.53461159E-01-8.35574666E-01-8.92651791E-01 7.69425856E-02-7.16305376E-03 83 21-2.16210287E-01-2.25414023E-01-9.90250165E-02 3.27369201E-01 5.74434578E-01 83 22 5.11189481E-01 3.08028217E-01-3.72970769E-01-7.72873300E-03 5.94549615E-03 -83 23 8.77538981E-02 3.27005254E-02 1.86916101E-01-2.43815755E-03 1.85908643E-01 +83 23 8.77538981E-02 3.27005254E-02 1.86916101E-01-2.43815757E-03 1.85908643E-01 83 24-1.35989213E-01-6.31064031E-02 8.08612767E-02-2.43546778E-01 1.29528286E-02 83 25 5.00588605E-01 3.31532787E-02-5.48407192E-01 1.31495264E-01-2.15023524E-01 83 26 1.12175800E-02 4.10793872E-01-1.26983702E-01-1.49082876E-01 1.32336958E-01 83 27 1.31726947E-01 3.17294434E-02 8.69941396E-02 -84 1-1.39703357E-02-2.06217622E-01-1.06117635E-01 3.48255450E-02 1.71635900E-02 +84 1-1.39703357E-02-2.06217622E-01-1.06117635E-01 3.48255451E-02 1.71635900E-02 84 2 1.04941574E+00 1.95191366E-01 5.18102915E-01-2.21996755E-01 2.68683874E-02 84 3-2.10344486E-01-3.18272182E-01-1.79725828E-01 1.03805066E-01-5.43347717E-01 84 4-9.97330373E-01 4.09448672E-01-4.77224681E-01 4.25950154E-03-4.67174808E-01 @@ -2448,48 +2448,48 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 84 16 2.66144612E-02 2.77056371E-02-1.47029336E-01 1.08258034E-02 6.63191331E-02 84 17 1.74220673E-01 1.27001216E-02-7.85129430E-02 2.95350238E-02-8.05249700E-02 84 18-4.87613922E-04 5.93230013E-02-6.39134182E-02-1.33786858E-02 2.08186151E-02 -84 19-7.60135803E-03 4.62413315E-02-1.72657755E-01-8.39722337E-02 2.47672737E-02 +84 19-7.60135804E-03 4.62413315E-02-1.72657755E-01-8.39722337E-02 2.47672737E-02 84 20-3.87479178E-01 2.80990739E-02 4.19719492E-01-1.96088086E-01-9.92792514E-03 84 21-1.07631801E-01-6.32022430E-02 1.30116399E-01 2.64314532E-01 5.25633525E-01 84 22 7.01865481E-02-1.86023952E-01-1.53783464E-01-9.95196391E-03 1.27438819E-02 84 23 1.06124938E-01 3.24533127E-02 1.00677230E-01 4.28364586E-02 1.87832578E-01 84 24 8.28391598E-02-6.70254778E-02 1.30310778E-02 6.11329466E-02-2.74467160E-01 84 25 2.20000416E-01-1.32418702E-01-4.56165158E-01-3.20602591E-01-3.88039167E-01 -84 26-4.86926402E-01 2.06594664E-01-2.51373580E-02-1.18747954E-02 1.45068530E-01 +84 26-4.86926402E-01 2.06594664E-01-2.51373580E-02-1.18747953E-02 1.45068530E-01 84 27 1.71233915E-01-1.01257202E-01-1.11707168E-01 85 1 3.39145281E-03-3.49666239E-01-3.80681626E-01-3.86060167E-01-1.32766492E-01 -85 2-2.70653710E-01 2.17936610E-01-2.69557906E-01 3.56569479E-01 1.58279699E-02 +85 2-2.70653710E-01 2.17936610E-01-2.69557906E-01 3.56569479E-01 1.58279700E-02 85 3 2.56760828E-01 1.40897555E-01 1.07577338E-01-3.48036626E-02 1.50509840E-01 -85 4 3.04344231E-01-2.48855206E-01 1.79152250E-01-8.14950987E-02-4.01203335E-01 +85 4 3.04344230E-01-2.48855205E-01 1.79152250E-01-8.14950987E-02-4.01203335E-01 85 5-1.14596641E-01 1.79329481E-01-4.33079614E-02 1.27907096E+00-5.84772104E-01 85 6-5.29326623E-01 3.38438597E-02 4.04499595E-02-1.08653687E-01-4.57772499E-01 -85 7 3.68105415E-01 6.85068340E-02-5.56739532E-01 9.43876984E-01 1.02350441E-01 +85 7 3.68105415E-01 6.85068341E-02-5.56739532E-01 9.43876984E-01 1.02350441E-01 85 8-1.76983920E-01-4.78328430E-03 2.28283209E-02 9.46276053E-02 1.01522617E-01 85 9 7.21907823E-02-1.06089258E-01-1.19425720E-01-2.37477891E-01-1.78586651E-01 -85 10 1.56585001E-02-3.05403784E-02-1.08489149E-01 1.00572935E-01-1.07225942E-01 -85 11 1.04107860E+00-2.53628592E-01-3.66004333E-02-3.50376580E-02-7.71378074E-03 +85 10 1.56585001E-02-3.05403783E-02-1.08489149E-01 1.00572935E-01-1.07225942E-01 +85 11 1.04107860E+00-2.53628592E-01-3.66004333E-02-3.50376579E-02-7.71378074E-03 85 12 2.70276768E-01 7.27893527E-02 6.97818431E-02-1.66963025E-01-6.39679655E-01 -85 13-2.75909002E-01 3.87805654E-01 5.39383797E-02-6.32608555E-03 2.78842154E-02 +85 13-2.75909002E-01 3.87805654E-01 5.39383798E-02-6.32608556E-03 2.78842154E-02 85 14 2.63674130E-02 8.34559403E-02-1.40235295E-02-1.49457403E-01 5.64080530E-02 -85 15 1.09668316E-01-5.06205737E-03 5.49018050E-03-1.62332234E-02-9.06924279E-04 +85 15 1.09668316E-01-5.06205737E-03 5.49018050E-03-1.62332234E-02-9.06924277E-04 85 16-8.99366132E-03 1.33299234E-02-7.60754825E-02 5.18583776E-02-5.73722690E-03 85 17 4.25992258E-02-3.08259904E-03 3.23187707E-02-2.58197710E-02 3.13472946E-02 85 18 2.25017718E-02-2.27916819E-01 9.09855358E-03 9.37452358E-02-3.45186154E-02 85 19 5.69169852E-03-2.29937975E-01 2.05552822E-01 3.39861701E-01 3.61966450E-02 85 20 3.60173163E-02-5.38035261E-01-7.83768745E-01-1.79734410E-02 1.66870440E-03 -85 21 5.57864469E-02 1.42399610E-01-4.33322983E-02 9.43347684E-03 3.31445840E-02 -85 22-2.95114765E-01 1.65150785E-01 1.61342480E-01-9.24003787E-05-2.33063356E-02 -85 23-2.86374948E-02-3.11290844E-02-4.87990224E-02 1.70392923E-01 9.07556430E-03 -85 24-4.14338292E-02 6.58384527E-02 9.73373236E-02-2.46928927E-01-9.40375238E-02 +85 21 5.57864468E-02 1.42399610E-01-4.33322983E-02 9.43347685E-03 3.31445840E-02 +85 22-2.95114765E-01 1.65150785E-01 1.61342480E-01-9.24003793E-05-2.33063356E-02 +85 23-2.86374948E-02-3.11290844E-02-4.87990224E-02 1.70392923E-01 9.07556431E-03 +85 24-4.14338292E-02 6.58384527E-02 9.73373237E-02-2.46928927E-01-9.40375238E-02 85 25-2.61957728E-01 1.03960604E-01 2.62681135E-01-3.74548752E-01 2.05949498E-01 85 26 7.30433562E-02-2.61557580E-01-3.11382347E-02-9.68335515E-02-4.48700873E-03 -85 27 4.75752678E-02 1.77297203E-02-7.69398959E-03 +85 27 4.75752678E-02 1.77297203E-02-7.69398960E-03 86 1-1.69405770E-02 1.82765741E-02-2.34898021E-01-3.65013376E-02 3.17306629E-01 -86 2 1.70038388E-01-3.14013445E-01 5.29902545E-02-4.08154621E-01 9.71924105E-03 +86 2 1.70038388E-01-3.14013445E-01 5.29902546E-02-4.08154621E-01 9.71924105E-03 86 3-2.87616993E-02 1.34249099E-01 1.49845952E-01 2.04766730E-02-2.92188785E-01 86 4 2.58707891E-01 2.27460175E-01-1.52348884E-01-1.51570750E-02-5.59569901E-02 86 5-2.17291352E-02 5.44755688E-02-6.75574225E-02-1.39335535E-01 1.17918805E-01 -86 6-4.67901053E-01 1.35727909E-01 1.03977720E-02 5.51361676E-05 7.76466475E-02 +86 6-4.67901053E-01 1.35727909E-01 1.03977720E-02 5.51361625E-05 7.76466475E-02 86 7-1.27190376E-01-6.57776938E-01 1.01359698E-01 1.98966921E-01-8.46102679E-02 86 8 9.48700612E-01-9.75879564E-04 4.92603268E-03 8.67156615E-03 6.33021678E-02 86 9 9.05396916E-02 8.07940290E-02 8.44414150E-02-1.60560446E-01-2.43153271E-01 @@ -2514,42 +2514,42 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 87 1-5.84112975E-02-4.77547689E-01 8.29533530E-02 2.08562648E-01-7.21364902E-03 87 2 1.44900831E+00 4.81138599E-01 6.45942377E-01-2.03257959E-01 1.91769755E-02 87 3 3.71876006E-01 2.40361700E-01 1.17312149E-01 9.28804235E-02-8.60411249E-01 -87 4-1.09196137E+00-2.33314474E-01-2.34989786E-01 1.81840543E-02 6.17052726E-03 +87 4-1.09196137E+00-2.33314474E-01-2.34989786E-01 1.81840543E-02 6.17052727E-03 87 5-3.07934884E-02 5.49834861E-01-2.61705297E-01-5.90581843E-01 5.99016895E-01 87 6 5.56826915E-01 1.02750115E-02 3.32419687E-02 4.27467756E-01-4.77685872E-02 -87 7 7.79528188E-02-7.72336515E-02 7.52827992E-04-9.73352835E-01-1.95874802E-02 +87 7 7.79528188E-02-7.72336515E-02 7.52827907E-04-9.73352835E-01-1.95874802E-02 87 8-1.45657076E-01-9.34189858E-04 2.90989728E-02-2.63491988E-02-1.98019902E-02 87 9 2.93444826E-02-4.35888024E-02 3.21191430E-02 2.18015658E-02-1.02282751E-01 87 10 8.11732662E-03-4.33547045E-01-2.19329221E-01-1.28119307E-01-2.08026751E-02 -87 11-7.93869790E-01 6.40914048E-01-2.68246399E-01 2.67241911E-01-1.46083176E-02 -87 12 1.84755508E-02 1.66456821E-01 1.23820904E-01-4.02349203E-03 3.48000903E-01 +87 11-7.93869790E-01 6.40914048E-01-2.68246399E-01 2.67241910E-01-1.46083176E-02 +87 12 1.84755508E-02 1.66456821E-01 1.23820904E-01-4.02349204E-03 3.48000903E-01 87 13 3.03041241E-01-8.67016327E-01 3.35324168E-01 2.42210546E-03-3.08303973E-02 87 14-5.60380765E-02-8.88698781E-02 2.38701134E-02 2.20535993E-01-1.22359247E-01 87 15-5.47330442E-02-1.36177427E-02 5.41262291E-03-1.30608623E-02-6.24472667E-03 87 16 2.79995009E-02 1.27847332E-02-5.18638394E-02 9.99739920E-03 1.33568347E-02 87 17 7.64682006E-02 1.58462801E-03-3.06454294E-02 1.20626384E-02-2.94257797E-02 -87 18-9.59947268E-04 3.12848137E-01 2.05952150E-02-7.53356859E-02 4.67017250E-02 -87 19 4.89361765E-04 1.01385449E-01-3.62088117E-01-3.35675175E-01 3.86834111E-02 +87 18-9.59947267E-04 3.12848137E-01 2.05952150E-02-7.53356859E-02 4.67017250E-02 +87 19 4.89361764E-04 1.01385449E-01-3.62088117E-01-3.35675175E-01 3.86834111E-02 87 20-1.98828368E-01 7.21112158E-01 8.12235968E-01-1.21788981E-01-1.82456613E-03 87 21-3.53821639E-02-4.66917628E-02 4.91897074E-02 1.18122523E-01 2.09125399E-01 87 22 1.08667195E-01-6.19333493E-02-9.33138001E-02-5.02091839E-03 1.66197353E-02 87 23 2.66600116E-02-1.39557724E-02 5.33732278E-02 7.96457502E-03 7.94880564E-02 -87 24 8.41190381E-02-5.45635798E-02-8.75838207E-02 2.85313706E-01-3.83387728E-01 -87 25 6.20694021E-02 1.46673270E-01-1.50510062E-01-1.70850744E-02-2.38158946E-01 +87 24 8.41190381E-02-5.45635798E-02-8.75838206E-02 2.85313706E-01-3.83387728E-01 +87 25 6.20694020E-02 1.46673270E-01-1.50510062E-01-1.70850744E-02-2.38158946E-01 87 26 2.15507503E-01 2.72824546E-01-2.62840251E-02-3.50528094E-03 4.20567795E-02 87 27 5.18089044E-02-2.85181057E-02-2.51290572E-02 88 1 1.20204393E-03-7.22653898E-02 1.52765943E-01-1.01828625E-01-4.41231448E-01 88 2-2.03489222E-01 3.45599938E-01 4.16497599E-01 7.75646265E-01 1.69577609E-02 -88 3 1.49379903E-01-1.33548650E-01-2.54185957E-01-4.76554189E-01 1.58729369E-03 -88 4-2.73248690E-01-5.08335143E-02 7.15735372E-01 5.69400481E-03-7.58249480E-02 +88 3 1.49379903E-01-1.33548650E-01-2.54185957E-01-4.76554189E-01 1.58729371E-03 +88 4-2.73248690E-01-5.08335143E-02 7.15735372E-01 5.69400480E-03-7.58249480E-02 88 5-6.76844121E-02 1.15464585E-01 4.64500400E-01 5.67400659E-02 1.76660823E-01 88 6 2.69953417E-01-8.63296133E-01-2.13925457E-02 4.84700377E-02-1.15296182E-01 88 7-7.96265903E-03-7.77285944E-02-7.79980636E-02-3.67834797E-01 1.25123067E-01 88 8-3.82580565E-02 3.63285596E-03-1.43221338E-02-5.43065252E-02 1.09452248E-01 88 9 4.66391849E-02 4.09021732E-02 1.96283988E-01-3.47733970E-01-1.86930330E-01 88 10-1.57678209E-03-1.19859662E-01-3.07750707E-02 1.04916577E-01 1.58415029E-01 -88 11-4.13016231E-01 1.07978892E+00-7.40127222E-03-1.43749380E-01 3.70366939E-03 -88 12-6.83327172E-04-1.80150876E-02 2.52209498E-01 3.62919328E-01 2.77177042E-01 +88 11-4.13016231E-01 1.07978892E+00-7.40127220E-03-1.43749380E-01 3.70366939E-03 +88 12-6.83327178E-04-1.80150876E-02 2.52209498E-01 3.62919328E-01 2.77177042E-01 88 13-3.94647393E-01-1.07666991E+00-3.06828396E-01 4.57328408E-03-2.47294899E-02 88 14 8.41624466E-03-9.95742277E-02-7.00980556E-02 1.63054985E-01-1.27686351E-02 88 15-6.24965239E-02 4.80934072E-02-3.28992628E-03 4.51803139E-02 9.30436020E-02 @@ -2557,7 +2557,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 88 17-4.34770866E-03 1.69012345E-03 2.13613556E-03-1.29075511E-02 3.01840050E-02 88 18 9.80255727E-02-1.14378239E-01-1.04272360E-02-1.13279714E-01-9.85297202E-02 88 19-1.09199272E-02-9.54465339E-02 4.14366410E-02-2.39922112E-01-1.97858169E-02 -88 20 6.20936034E-01-5.51757661E-02 7.79914729E-01-1.01261638E-02-8.08976133E-03 +88 20 6.20936034E-01-5.51757661E-02 7.79914729E-01-1.01261639E-02-8.08976133E-03 88 21 3.13077322E-01 1.29086223E-01-1.43114602E-01-1.18290340E-01-5.75614485E-01 88 22-2.68380395E-01 3.72846027E-01 4.89854281E-01 2.83097172E-03-2.70744021E-02 88 23 6.47629612E-02 7.91722322E-02-4.99355449E-02 1.45103884E-01-2.04392219E-01 @@ -2572,30 +2572,30 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 89 5 1.45739922E-01-2.41023804E-01-5.44825380E-01 2.05060856E-01-3.48444613E-01 89 6 4.56451551E-01 8.20872448E-01-5.60466117E-03-4.20091312E-03-1.39869383E-01 89 7 1.18666715E-01 3.15776426E-01-1.19137843E-01 1.40556941E-01-1.17553424E-01 -89 8-7.12578897E-01-6.85466998E-03 2.65081396E-02 1.09833660E-01 1.24486294E-01 +89 8-7.12578897E-01-6.85466998E-03 2.65081397E-02 1.09833660E-01 1.24486294E-01 89 9-1.73456612E-02-2.91031628E-02-1.86010284E-01-3.63876197E-01 1.04019471E-01 89 10-1.14036907E-02-3.60653925E-02-5.28115097E-02 2.47752458E-01 4.39111345E-01 -89 11-3.65938573E-01 4.40297836E-01-7.63225966E-02-6.98945992E-01 8.62195629E-03 +89 11-3.65938573E-01 4.40297836E-01-7.63225965E-02-6.98945992E-01 8.62195629E-03 89 12 1.96171140E-01-1.97797753E-01 1.42734172E-01-9.92964787E-02-3.47225490E-01 89 13 1.64507198E-01-4.50575522E-01 2.93391810E-01 8.08593698E-03-2.39558888E-02 -89 14 1.81341968E-02-7.93880538E-02-3.85240040E-02 4.99859062E-02 2.36934734E-02 -89 15-1.43386518E-01-1.89538185E-02 3.70024248E-04 1.31582505E-02 2.09264041E-02 +89 14 1.81341968E-02-7.93880538E-02-3.85240040E-02 4.99859061E-02 2.36934734E-02 +89 15-1.43386518E-01-1.89538185E-02 3.70024249E-04 1.31582505E-02 2.09264041E-02 89 16-2.95432609E-02 1.36524593E-02-4.93021289E-02-2.56025319E-02-2.55110068E-02 -89 17 5.65821532E-02-1.00979596E-03 9.29751113E-03 3.74567526E-02-1.97445798E-02 +89 17 5.65821532E-02-1.00979596E-03 9.29751112E-03 3.74567526E-02-1.97445798E-02 89 18-7.73148585E-02-1.76371151E-02 1.71159736E-02-6.76528431E-02-3.83925759E-03 -89 19-1.14523692E-02-6.49583796E-03 1.40930700E-01-3.06940067E-01-2.01632093E-01 +89 19-1.14523692E-02-6.49583795E-03 1.40930700E-01-3.06940067E-01-2.01632093E-01 89 20 3.94771086E-01-2.27618742E-02 7.23999867E-01 4.71078057E-01-1.79764204E-03 89 21-9.73016043E-02 7.82578719E-02-1.55025179E-01 8.68307298E-02 3.05449541E-01 89 22-9.27800282E-03 3.17797153E-01-1.80815352E-01-6.26780525E-04 4.28106224E-03 -89 23-5.81361306E-02 3.70070854E-02-1.29029198E-01 7.90182150E-02 8.37686222E-02 -89 24-9.50716893E-03 4.90463864E-02 1.00041999E-02 7.10329731E-02 4.99976770E-02 -89 25-1.32394809E-01 1.11824487E-01 8.35892030E-03 2.84787537E-04 3.94505275E-02 +89 23-5.81361306E-02 3.70070854E-02-1.29029198E-01 7.90182149E-02 8.37686223E-02 +89 24-9.50716893E-03 4.90463864E-02 1.00041999E-02 7.10329731E-02 4.99976771E-02 +89 25-1.32394809E-01 1.11824487E-01 8.35892031E-03 2.84787539E-04 3.94505275E-02 89 26 3.88610489E-03-7.25172753E-02-5.90973531E-02-1.22712358E-01-2.48039618E-02 89 27-4.96010829E-02 3.49746477E-02 8.21643485E-02 -90 1-1.04891860E-02-2.65588503E-04-1.50407701E-02 1.12219113E-01 1.12320544E-01 +90 1-1.04891860E-02-2.65588508E-04-1.50407701E-02 1.12219113E-01 1.12320544E-01 90 2 1.47603867E-01 2.81742454E-01 1.68502422E-01-2.95718296E-01 5.76853876E-03 90 3-5.02077633E-02 4.30021587E-02-4.87618987E-02 1.71495991E-02-2.67290910E-01 -90 4-7.31700313E-01 4.60767423E-02-8.50599072E-02 6.33346314E-04 4.19667547E-02 +90 4-7.31700313E-01 4.60767423E-02-8.50599072E-02 6.33346313E-04 4.19667548E-02 90 5-2.54792926E-02-4.08414783E-02-1.72478517E-01-1.58563135E-01 2.14337197E-01 90 6 4.90859825E-01 2.12767163E-01-8.34740760E-03 4.89107118E-02-7.35778830E-02 90 7 3.76191102E-02 8.95007503E-02 4.04303899E-01-4.84076279E-01-7.33091566E-02 @@ -2615,19 +2615,19 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 90 21-1.35912314E-01-2.54724300E-01-3.29014407E-01-1.00192444E+00-1.10878814E+00 90 22 9.84678431E-02 4.30244772E-01 1.15406030E+00-5.52471614E-03-1.16798474E-02 90 23 2.20063053E-01-3.80025159E-02-2.70558995E-02 5.56365898E-01-1.92307910E-01 -90 24 5.76402592E-02 5.89034677E-02 9.41497517E-03-8.68674826E-02-1.21893980E-01 +90 24 5.76402592E-02 5.89034677E-02 9.41497518E-03-8.68674826E-02-1.21893980E-01 90 25 1.24023496E-01-2.38391831E-02-1.87769017E-01-6.18239412E-02-7.56294727E-02 90 26-6.32209010E-02 1.26418233E-01-1.17044559E-02 3.10261439E-03 6.03054146E-02 90 27 8.51649632E-02 1.85570790E-02 7.94193177E-02 91 1-2.59587763E-02 2.47582650E-01-2.89602687E-01-2.42892384E-01-1.01077593E-03 91 2-6.02147897E-02-9.64768364E-01 1.09176647E-02-2.17484908E-01 1.23165401E-02 91 3-8.86943841E-02 1.45306387E-01 2.79795263E-02-1.22560511E-01-1.58805347E-01 -91 4 8.31803368E-01 8.27553239E-01 1.58802909E-01-3.51079587E-03-5.58087987E-02 +91 4 8.31803368E-01 8.27553239E-01 1.58802909E-01-3.51079587E-03-5.58087988E-02 91 5-4.14778927E-02-3.18842297E-02-4.43778032E-02-4.17061120E-01 3.76061168E-01 91 6-1.04654038E+00 5.57634457E-01-9.71002717E-04-4.53165744E-02-8.80218719E-03 91 7 9.36331566E-02 7.43560804E-02 3.36147076E-01 9.28789191E-01-8.80593949E-01 -91 8 2.73996940E-01-6.24771999E-05-2.58474350E-03-5.37090021E-02-1.71369797E-01 -91 9 1.12879475E-02 9.17790420E-02 4.87076287E-02 4.48212400E-01-8.89306881E-02 +91 8 2.73996940E-01-6.24772001E-05-2.58474350E-03-5.37090021E-02-1.71369797E-01 +91 9 1.12879475E-02 9.17790420E-02 4.87076286E-02 4.48212400E-01-8.89306881E-02 91 10 1.35888347E-02 3.04513342E-01-4.01586928E-01-1.35284505E-01-3.39908588E-02 91 11-5.41664231E-01-7.61894502E-01 8.09933979E-01-3.42264434E-01 8.52566324E-03 91 12-1.15652560E-01 2.32678254E-01 1.05531178E-01 8.24360202E-02 3.39694867E-01 @@ -2644,40 +2644,40 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 91 23 8.91064796E-02-3.15059586E-03 1.00337833E-01-3.63011679E-01-1.56984516E-01 91 24-9.28047869E-02-4.95758061E-02-1.69384160E-01 2.85673893E-01 5.26156874E-02 91 25 3.29640286E-01-3.19125190E-02-6.93588568E-02 2.39691604E-02-2.29897617E-01 -91 26-2.46668609E-03 1.44311512E-01 2.19057625E-03 1.57153641E-01 9.95202578E-03 +91 26-2.46668610E-03 1.44311512E-01 2.19057625E-03 1.57153641E-01 9.95202578E-03 91 27-3.74213609E-02-7.72836812E-02-1.09983476E-01 92 1-6.30491780E-03-5.39356068E-02 6.74069725E-02 5.50617789E-02-1.50533508E-01 92 2 1.21919805E-01 8.32792797E-02-1.13864157E-01 2.93737272E-01-1.82833472E-02 92 3-1.40018014E-01 1.92270139E-01-1.13223406E-01-3.89200679E-01-2.75299520E-02 -92 4-1.83068439E-01-9.13279629E-04 7.79804842E-01 1.14381779E-03 3.47945243E-03 +92 4-1.83068439E-01-9.13279641E-04 7.79804842E-01 1.14381779E-03 3.47945243E-03 92 5 3.90674877E-02 8.41406844E-02-1.12406747E-01 2.37663187E-01-2.13574393E-01 92 6 1.36958025E-01 9.59765438E-02 1.48858398E-02-1.72801156E-02 4.60314897E-03 -92 7 7.61641472E-02 2.32754288E-01-2.31106341E-01 9.79112137E-03 9.20485686E-02 +92 7 7.61641472E-02 2.32754288E-01-2.31106341E-01 9.79112135E-03 9.20485686E-02 92 8-5.87343217E-01-7.66322123E-03 1.44523226E-02 7.35336799E-02-3.99480713E-01 92 9 1.08570591E-01 1.00541469E-01-9.26947511E-02 1.17038557E+00-3.28344414E-01 92 10 1.67898394E-04 1.44263388E-01-1.08247410E-01 5.32086032E-02 2.78819787E-01 92 11 8.11507977E-01-1.13735457E-01-9.60551338E-02-4.01978295E-01-1.36262171E-04 92 12-5.78893726E-03-9.30605531E-02-2.44359041E-01 2.27147950E-01-3.70276791E-01 -92 13-2.56612812E-02 5.54831174E-01-5.43557485E-01-1.95816752E-02 5.92969416E-02 +92 13-2.56612812E-02 5.54831173E-01-5.43557485E-01-1.95816752E-02 5.92969416E-02 92 14-3.31727374E-02 6.89027477E-02-3.03072993E-02-5.93317998E-02-9.71514521E-02 92 15 2.49431732E-01-1.21519205E-01-7.74793326E-04 2.39279260E-02 2.59257023E-02 92 16-2.07949051E-02-9.75724168E-03-1.16328607E-01-9.51225707E-03 2.26267096E-01 -92 17-1.18643106E-02 2.76160383E-03-4.06990741E-02 6.69153476E-02-1.16077377E-01 +92 17-1.18643106E-02 2.76160383E-03-4.06990741E-02 6.69153475E-02-1.16077377E-01 92 18-1.05017526E-01 1.80609195E-01-8.75388095E-02 1.26508251E-01 6.86283533E-02 -92 19 1.78736492E-02 5.42178777E-04-2.48879082E-01 4.08225520E-01-1.69951638E-01 +92 19 1.78736492E-02 5.42178766E-04-2.48879082E-01 4.08225520E-01-1.69951638E-01 92 20-5.36776420E-01 1.15747596E-01-6.32786998E-01 2.70802351E-01 2.40815995E-03 92 21-6.63076754E-02 3.77417602E-02 4.86610778E-01-1.18720485E-01 1.75212247E-01 92 22 6.94487249E-02-1.05452208E+00 3.68643221E-01 2.80792411E-03-7.60776479E-03 92 23-1.54836000E-02-3.38051460E-02 1.25424878E-02-4.46956519E-02-5.53699092E-02 -92 24 8.57714895E-02 2.41096954E-03-1.04822403E-01-8.05720051E-03-6.96149732E-02 +92 24 8.57714895E-02 2.41096955E-03-1.04822403E-01-8.05720051E-03-6.96149732E-02 92 25-1.33874636E-01-1.13455445E-01 1.79525745E-01-1.36544233E-02 9.26794769E-02 92 26 4.57589629E-02-9.37847784E-02 8.05471363E-02 3.35643686E-01-2.35393176E-02 92 27-2.83759872E-02-1.45441538E-01-3.93704077E-01 -93 1-2.57265227E-03-1.10884597E-01 1.21246927E-01 3.17680167E-02-1.63301007E-01 +93 1-2.57265227E-03-1.10884597E-01 1.21246927E-01 3.17680166E-02-1.63301007E-01 93 2-3.96798268E-01-5.78346794E-02-1.05205281E-01 4.94903959E-01-3.84697492E-03 93 3 8.12724140E-02-3.69595608E-02 7.92758991E-02 1.66344520E-01 3.11440919E-02 93 4-4.87188218E-02-1.90331761E-01-4.70496067E-01 9.10549617E-03-9.98160436E-02 -93 5 3.09408076E-02 3.89100750E-02 1.73154179E-01 2.74685931E-01-7.43764446E-02 +93 5 3.09408076E-02 3.89100750E-02 1.73154179E-01 2.74685931E-01-7.43764445E-02 93 6-1.88027637E-01-4.03921920E-01-2.13224871E-03-7.90448707E-02 1.06499872E-01 93 7-8.64036484E-02-1.31825292E-01 1.44479489E-01-1.71602661E-01 1.91822541E-01 93 8 3.66200032E-01-4.42187950E-02 2.85525981E-02 1.18828723E-01 1.29535196E-03 @@ -2697,7 +2697,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 93 22-1.17395314E+00 1.64167641E-01-2.88055942E-01 9.29836148E-03-3.93746915E-02 93 23 4.83384332E-02-3.64252738E-03 4.00606923E-02-1.11431274E-01 1.42012116E-01 93 24-5.02732111E-02-1.73128180E-01-1.50683578E-01 2.14797969E-02-2.23320581E-02 -93 25-6.38211024E-02 4.97353102E-03-5.35587007E-02 4.52723651E-02 1.87134116E-02 +93 25-6.38211023E-02 4.97353102E-03-5.35587007E-02 4.52723651E-02 1.87134116E-02 93 26-1.21196296E-02-1.56018769E-02-3.07172642E-01-1.78886876E-01-1.52225168E-01 93 27-2.78469370E-01-2.61131665E-01-9.63877803E-02 94 1 3.20136026E-03-9.87167071E-03-7.94988504E-02 1.49517982E-01 2.68352861E-01 @@ -2717,8 +2717,8 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 94 15-2.24989455E-02 1.16432345E-02-3.73785053E-04 2.70428936E-02 9.64159019E-02 94 16 7.16294205E-03-8.14587581E-02-4.46481805E-02 8.75466890E-02-3.24616743E-02 94 17 1.28127760E-01-3.38698935E-03 1.58707882E-02 2.86623775E-02-6.05505329E-02 -94 18 1.62032442E-01 3.52007404E-02-6.92682699E-02 5.81314805E-02-1.17129064E-01 -94 19 8.68957009E-03-7.94157710E-02-8.63653767E-02 1.30224345E-01-9.40472070E-02 +94 18 1.62032442E-01 3.52007405E-02-6.92682698E-02 5.81314805E-02-1.17129064E-01 +94 19 8.68957009E-03-7.94157710E-02-8.63653768E-02 1.30224345E-01-9.40472070E-02 94 20 8.12687928E-01 4.34473677E-01-5.66709446E-02-2.03531967E-01 6.18991769E-03 94 21-2.28491791E-01 2.94411215E-01-5.94606120E-02 1.11251304E-01 7.03006243E-01 94 22-7.59264968E-01 1.81027385E-01-1.27825124E-01 1.63124022E-02-2.93709883E-02 @@ -2731,39 +2731,39 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 95 2-1.97216127E+00 8.13057268E-01-8.98451483E-01 2.77689349E-01 1.56621575E-04 95 3-1.85364184E-01 2.59731512E-01-9.23304411E-02 4.91776927E-02 4.59441088E-01 95 4-7.78071080E-01 4.55012902E-01-2.17462020E-01 4.31783934E-03 5.51398445E-02 -95 5 1.03537148E-01-1.01180081E-01 2.00403267E-02 3.85911724E-01-6.11432528E-01 +95 5 1.03537148E-01-1.01180080E-01 2.00403266E-02 3.85911724E-01-6.11432528E-01 95 6-9.42252650E-02 3.16159017E-02-1.06199984E-03-5.69767416E-02 5.52101529E-02 -95 7-1.43326723E-02 6.11467463E-02 2.91874831E-01 9.22787582E-03-6.74264816E-02 +95 7-1.43326723E-02 6.11467463E-02 2.91874832E-01 9.22787580E-03-6.74264816E-02 95 8-8.97631665E-02 6.85967929E-03 1.39019448E-01 2.74594501E-02-5.30764560E-02 -95 9 1.25023143E-03-1.56344925E-01 1.68569150E-01 9.14928308E-03 2.64005926E-02 +95 9 1.25023143E-03-1.56344925E-01 1.68569150E-01 9.14928307E-03 2.64005926E-02 95 10 1.52085139E-02-1.18030158E-02-4.31279768E-01 2.45416916E-02-2.14630481E-01 -95 11-8.92183824E-01 2.97847409E+00-1.09823069E-01 9.06290281E-01-1.40871569E-02 -95 12 1.60137827E-01-1.05962533E-01-1.19999315E-01 4.83418614E-02 1.25071905E+00 +95 11-8.92183824E-01 2.97847409E+00-1.09823070E-01 9.06290281E-01-1.40871569E-02 +95 12 1.60137827E-01-1.05962533E-01-1.19999315E-01 4.83418615E-02 1.25071905E+00 95 13 3.85224994E-01-8.07240200E-01 2.43115768E-01-3.79490380E-02 1.51872595E-01 95 14-6.95671748E-03-2.15851002E-01 4.95682030E-02 1.03360804E+00 6.28242380E-02 -95 15 5.07751874E-01-1.51191439E-01 5.49896479E-03 9.35649174E-03-1.35493103E-03 -95 16-2.90496529E-03 3.01507994E-02 2.08639805E-02 7.23036634E-02 1.72214697E-02 +95 15 5.07751874E-01-1.51191439E-01 5.49896479E-03 9.35649175E-03-1.35493102E-03 +95 16-2.90496529E-03 3.01507994E-02 2.08639804E-02 7.23036634E-02 1.72214697E-02 95 17 1.03633491E-01 4.18826043E-03 7.72120757E-02 2.64099196E-01 4.53968274E-02 95 18 1.56359968E-01-1.45341313E+00-7.71493121E-01-5.45679736E-01-1.39614644E-01 95 19-2.81931990E-03-7.66715468E-01 3.51580347E-01-1.10079555E-01 7.58088333E-02 95 20 1.96818197E+00-2.34768195E+00 1.62605649E+00-1.09951640E+00-4.44096330E-03 95 21 5.58864650E-01 4.27065668E-02-6.44443288E-02 1.10293915E-01-7.30665685E-01 -95 22-9.41451120E-03 1.36791177E-01 6.24079174E-02-5.79116202E-03 4.24068242E-02 -95 23-7.85241199E-02-1.76030964E-01-1.12983562E-02 1.91205406E-01-8.59907673E-03 +95 22-9.41451123E-03 1.36791177E-01 6.24079174E-02-5.79116202E-03 4.24068242E-02 +95 23-7.85241199E-02-1.76030964E-01-1.12983561E-02 1.91205406E-01-8.59907672E-03 95 24 1.66766604E-01 7.12831378E-02-5.04346830E-01 4.34897634E-02-1.61333735E-02 95 25-3.20873819E-01-7.70436532E-02-5.02273808E-01 4.42947801E-02 2.30583005E-01 95 26-5.12368077E-02 2.76348583E-02 2.29518033E-02 9.12909051E-02 5.69391631E-02 95 27 9.65713939E-02 9.89390522E-02 3.16627629E-02 96 1 1.40123883E-02 1.05889902E-01-3.15720449E-01 1.96555948E-01-1.77781693E-01 96 2-5.45352831E-01 8.18771711E-01-1.19760137E+00 8.58498348E-01 4.48646204E-03 -96 3 1.81250002E-01-3.63375180E-01 1.33175433E-01 1.13055482E-03 6.81444158E-01 +96 3 1.81250002E-01-3.63375180E-01 1.33175433E-01 1.13055484E-03 6.81444158E-01 96 4 1.53872574E+00-9.20189397E-01 2.26452314E-01-1.10045782E-03-3.08248452E-02 96 5 1.03899226E-01 6.70974769E-02 4.30668790E-02 8.26123871E-01-8.23702211E-01 96 6-2.17493167E-01-2.88924914E-01-9.75779269E-03 1.38076582E-01-1.30379927E-01 96 7-1.37513865E-02-9.10331342E-02-1.49733773E+00 6.63300725E-01 5.01649263E-01 96 8 2.09046662E-01 4.46616994E-03 1.37075629E-01-4.38318263E-02-1.22923522E-01 96 9-7.41213501E-02-5.52977198E-02 1.98437114E-01 5.68107640E-02 1.64300737E-01 -96 10 1.36870393E-02 1.04012068E-01-1.03025141E-03-2.12503190E-01 3.05298669E-01 +96 10 1.36870394E-02 1.04012068E-01-1.03025139E-03-2.12503190E-01 3.05298669E-01 96 11 8.26228387E-01 1.46236936E-01 2.55417339E+00-1.49612221E+00 4.20660797E-03 96 12-1.65597945E-01 2.76249438E-01-4.10722432E-02-2.21964929E-01-1.44004865E+00 96 13-2.16845942E+00 7.39009459E-01 3.38168532E-02 5.30863607E-03 1.86121079E-02 @@ -2776,16 +2776,16 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 96 20 1.98789844E+00 1.42026370E+00 4.28730767E-01 4.79759016E-01 9.35343338E-03 96 21 3.15572377E-01-1.87589078E-01-6.30515400E-02-3.24758394E-02-9.36456476E-01 96 22 9.13178014E-02 1.63580637E-01 1.21968539E-01 1.49880908E-03 4.84108269E-02 -96 23 5.47541650E-02 1.27219931E-01 6.68658312E-03-5.81518450E-01-3.67986468E-01 +96 23 5.47541650E-02 1.27219931E-01 6.68658311E-03-5.81518450E-01-3.67986468E-01 96 24-1.50234467E-01-4.46964718E-02-6.47366554E-01 6.47170556E-01 2.27348782E-01 -96 25-1.04822600E+00 6.02490496E-02 7.45351839E-01 1.12175291E-02 2.73136413E-01 -96 26-3.93512213E-02-1.11815921E-01-1.12862283E-01 2.14960087E-01 2.54441417E-02 +96 25-1.04822600E+00 6.02490496E-02 7.45351838E-01 1.12175291E-02 2.73136413E-01 +96 26-3.93512214E-02-1.11815920E-01-1.12862283E-01 2.14960087E-01 2.54441417E-02 96 27 1.86104205E-02 9.50456934E-02 5.41109443E-02 -97 1 1.29547229E-02 3.36739462E-02-3.80359421E-02-8.49156924E-02 7.22487707E-03 +97 1 1.29547229E-02 3.36739462E-02-3.80359421E-02-8.49156924E-02 7.22487708E-03 97 2 1.99289839E+00-6.71956493E-01 5.82186408E-01-4.64169476E-01 1.70605141E-02 97 3-1.73693764E-01 3.18560146E-01-6.15068727E-01 3.11667578E-01-1.37494131E+00 -97 4-1.76971894E+00 2.59486576E+00-1.09776538E+00-8.31460502E-03-5.31046030E-02 -97 5-3.16375924E-01 3.94260489E-03-9.18139083E-02-1.34710736E+00 1.80772467E+00 +97 4-1.76971894E+00 2.59486576E+00-1.09776538E+00-8.31460502E-03-5.31046029E-02 +97 5-3.16375924E-01 3.94260488E-03-9.18139083E-02-1.34710736E+00 1.80772467E+00 97 6 7.59312399E-02 4.29593452E-01-9.58669780E-03 8.88784177E-02 2.59674619E-01 97 7 5.38352936E-01-1.59327043E-01 1.72078317E+00-1.44104439E+00-2.47257261E+00 97 8 5.36737248E-01-2.82650457E-03 2.87434986E-02 8.67574342E-02-5.16692748E-02 @@ -2793,147 +2793,147 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 97 10-3.01210541E-03 1.54722696E-01 2.47204060E-01 1.92006990E-02-9.72617030E-02 97 11-1.94622029E+00-1.67362318E+00-2.73072625E-01 2.44662816E-01 1.24998796E-02 97 12 2.74469682E-02-3.59317355E-01 1.63175065E-01 1.71614813E-01 7.89037310E-01 -97 13 2.44819773E+00-1.07055392E-01-2.67652646E-01 8.29955655E-03-1.72600074E-02 +97 13 2.44819773E+00-1.07055392E-01-2.67652646E-01 8.29955655E-03-1.72600075E-02 97 14-8.03976716E-02 1.62043740E-01-9.03210371E-03-3.92540055E-01-1.59542677E-02 97 15-2.61357399E-01 6.41438479E-02-1.09968191E-03 3.96231345E-02-3.01483126E-03 -97 16-3.51872065E-02-7.00146176E-02-3.42708362E-01-6.53224123E-02 3.93412480E-02 -97 17 1.49920580E-01-1.78574376E-02 9.87782125E-02 4.21729674E-02-1.82411885E-01 -97 18 9.05177599E-02 2.80778644E-01 4.46668926E-02 1.27168295E-01-9.86744247E-03 -97 19 1.06973848E-02-7.50787113E-02-1.24584490E-01 5.08828083E-02 1.52789795E-04 -97 20 8.08590674E-03 9.83984312E-01-2.40295859E-01 1.18615555E-01-4.35803304E-03 -97 21-2.75097380E-01-9.67397761E-02-4.05897313E-02-7.70006896E-03 7.02310480E-01 -97 22 7.79782918E-01 9.91548638E-02 6.65016834E-02-7.91412174E-03-1.29637908E-02 +97 16-3.51872065E-02-7.00146176E-02-3.42708362E-01-6.53224124E-02 3.93412480E-02 +97 17 1.49920580E-01-1.78574376E-02 9.87782124E-02 4.21729673E-02-1.82411885E-01 +97 18 9.05177598E-02 2.80778644E-01 4.46668926E-02 1.27168295E-01-9.86744246E-03 +97 19 1.06973848E-02-7.50787113E-02-1.24584490E-01 5.08828083E-02 1.52789794E-04 +97 20 8.08590665E-03 9.83984312E-01-2.40295859E-01 1.18615555E-01-4.35803304E-03 +97 21-2.75097380E-01-9.67397761E-02-4.05897313E-02-7.70006895E-03 7.02310480E-01 +97 22 7.79782918E-01 9.91548638E-02 6.65016833E-02-7.91412174E-03-1.29637908E-02 97 23-1.04506441E-01 1.55417172E-02-1.11386311E-01 6.37431785E-01 3.85862907E-01 97 24-4.33444900E-02 1.08874589E-01-2.71662813E-01 3.41011842E-01 1.48787606E-01 -97 25 3.70182486E-02 2.60564755E-01-1.86720407E+00-6.91764067E-02-7.45678755E-01 +97 25 3.70182487E-02 2.60564755E-01-1.86720407E+00-6.91764067E-02-7.45678755E-01 97 26-1.51464135E-01 1.48458587E+00-8.37149916E-02 5.41362578E-02 7.33041526E-02 97 27-2.68084186E-02 4.39265451E-02-5.55691643E-02 -98 1-1.49977474E-02 2.12989656E-01 4.16264895E-01-5.05758011E-01 3.03419334E-01 +98 1-1.49977474E-02 2.12989656E-01 4.16264896E-01-5.05758011E-01 3.03419335E-01 98 2 5.97768567E-01-1.48823205E+00 2.05106293E+00-1.01860165E+00-2.25699360E-02 98 3 1.31884579E-01-8.54486047E-02 2.70416041E-01-1.30867982E-01-8.22651587E-01 -98 4 1.86737785E-01-6.27378507E-01 1.70446884E-01 2.13193851E-02-2.45559322E-01 +98 4 1.86737785E-01-6.27378506E-01 1.70446884E-01 2.13193851E-02-2.45559322E-01 98 5-7.47310354E-01-1.99066095E-02-1.50215016E-01-4.84712506E-01 2.81985679E+00 98 6 1.00535885E-01 5.48516267E-01 9.81465900E-03-6.15542204E-02 1.01317038E-01 -98 7 8.95072790E-02 8.57716738E-03 9.99139537E-01-5.45168854E-01-6.38457166E-01 +98 7 8.95072789E-02 8.57716739E-03 9.99139537E-01-5.45168853E-01-6.38457166E-01 98 8 1.09847626E-01-2.50045410E-03 1.03553161E-01-4.06117093E-02-8.11726734E-02 -98 9 4.34722785E-03-3.61681152E-01-1.81679729E-02 4.83951821E-02-6.44185301E-02 -98 10-3.56422853E-04-1.54870501E-02 9.29673597E-02 1.66302768E-01 7.99062268E-03 -98 11-1.06508372E+00-2.31372314E-01-9.81050180E-01 6.15055513E-02-5.33466455E-03 -98 12-3.62690534E-02 4.79872093E-02-9.96653486E-02-9.89995222E-02 6.33829376E-01 +98 9 4.34722783E-03-3.61681152E-01-1.81679729E-02 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-644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 3 13-4.75326246E-01 3.94364735E-01 1.03646565E-02-7.66734936E-04 2.47784735E-02 3 14-8.80402210E-03-6.24013070E-02-7.85977511E-02-2.08677856E-01-4.77304072E-02 3 15-3.30206147E-02 8.34472458E-02 1.99415169E-02-1.49709499E-01-1.63153373E-01 - 3 16-2.20762656E-02-1.47978222E-01 6.00002424E-02 2.96647906E-01 6.08526560E-02 + 3 16-2.20762655E-02-1.47978222E-01 6.00002424E-02 2.96647906E-01 6.08526560E-02 3 17 2.22180067E-01 7.00451444E-03-3.05985171E-02 6.65853503E-02 2.26045307E-01 3 18 2.46175654E-02 3.61908784E-02-1.03588261E-01-1.94937714E-01-7.39834867E-02 3 19-9.50762096E-03-2.95701980E-01-8.28700749E-02-3.81892253E-02-2.68834688E-02 @@ -2970,21 +2970,21 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 3 25-2.33871371E-01 2.19103359E-01-5.31925086E-01 2.32963845E-01-6.10095523E-01 3 26 2.43081796E-01-5.16387158E-01-2.87912385E-01 4.26150140E-01 4.03420894E-01 3 27-8.49375222E-01-5.32719070E-01 7.38130042E-01 - 4 1 7.49464599E-04-3.21913433E-01-3.52710686E-03 6.11279954E-02 3.64245077E-03 - 4 2 2.27826982E-01 5.06283042E-02 3.19459521E-01-8.71505196E-02 7.83569129E-03 + 4 1 7.49464600E-04-3.21913433E-01-3.52710687E-03 6.11279954E-02 3.64245077E-03 + 4 2 2.27826982E-01 5.06283043E-02 3.19459521E-01-8.71505196E-02 7.83569129E-03 4 3-1.59716988E-01 1.04803939E-01-3.70085390E-01 1.48398244E-01 4.73633843E-01 4 4-7.51106009E-02 7.04666136E-01-3.38080872E-01 8.58786320E-03-2.90940293E-01 4 5-3.22447969E-01-8.60978127E-02-3.87385549E-02 2.58126453E-01 6.11920634E-01 4 6 1.75776585E-01 5.98945520E-02 9.81045484E-03-1.75504970E-01-1.25176785E-01 4 7-2.25560440E-01 5.95424700E-02 3.65324728E-01 1.86650110E-01 1.07826379E-01 - 4 8 1.32526069E-02-1.60961454E-02-1.57051944E-03-1.65508363E-01 1.75514638E-01 + 4 8 1.32526069E-02-1.60961454E-02-1.57051943E-03-1.65508363E-01 1.75514638E-01 4 9 2.74180756E-01 1.11689450E-01 1.06757765E-01-1.38682370E-01-1.22852909E-01 4 10-1.23648228E-02-3.27374858E-02-1.35924635E-01 1.75407658E-01-4.59852981E-02 - 4 11 3.75486025E-02 6.69319390E-01-8.62046998E-01 2.40630844E-01 4.11379150E-03 + 4 11 3.75486024E-02 6.69319390E-01-8.62046998E-01 2.40630844E-01 4.11379150E-03 4 12-3.55876765E-01 4.70073309E-02 6.77158758E-02-1.08213015E-01 1.59268041E+00 4 13-7.26791008E-02-4.12868295E-01 3.96226524E-01-8.89510196E-03 1.29847697E-02 4 14 2.82016646E-01-1.92705741E-01 4.10270250E-02 2.56035181E-01-3.39550620E-01 - 4 15 3.46530408E-01-1.28881877E-01-5.66193083E-03-4.96627389E-03-7.10118320E-04 + 4 15 3.46530408E-01-1.28881877E-01-5.66193083E-03-4.96627389E-03-7.10118319E-04 4 16 6.06717558E-02 1.49707983E-01 2.52615421E-01-1.00047916E-01-7.08519311E-02 4 17-2.34083642E-01-8.79622394E-03 2.15509502E-02-1.45875861E-01-3.50084153E-02 4 18 1.14468578E-01 1.24766184E-01 2.50669578E-01 4.00195463E-02-1.38619067E-01 @@ -2994,95 +2994,95 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 4 22 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2.42791348E-01-1.79833144E-01 1.54786536E-02 3.04098030E-02 5.54994661E-02 7 25 3.29750563E-01 5.46869305E-02-4.95189383E-02 1.38903464E-01-1.11755330E-01 7 26 6.70743537E-02-1.65622560E-01-2.58429122E-01 3.24553455E-01-3.46838524E-01 7 27 3.87004828E-01 3.36720987E-01-5.14998048E-01 8 1 1.39871239E-03 6.63678946E-02 4.07686070E-02 1.65527209E-02-5.02586722E-03 - 8 2-4.11609036E-01-1.38406609E-02-5.75731528E-02 1.06529101E-01 1.73041356E-04 - 8 3-6.08982223E-02-1.51179600E-02-2.16004506E-03 1.45432655E-02 3.73883299E-01 + 8 2-4.11609036E-01-1.38406610E-02-5.75731528E-02 1.06529101E-01 1.73041357E-04 + 8 3-6.08982223E-02-1.51179600E-02-2.16004507E-03 1.45432655E-02 3.73883299E-01 8 4 4.10041216E-02-1.23397021E-01-1.09293057E-01 1.02237214E-03 3.99655133E-02 - 8 5-1.17898595E-02 5.42674949E-02 1.87083458E-03-9.06568686E-02 1.18265766E-02 + 8 5-1.17898595E-02 5.42674949E-02 1.87083457E-03-9.06568686E-02 1.18265766E-02 8 6-2.31059676E-01 7.33640432E-03-1.31682987E-03-8.23794348E-02-2.12334580E-02 8 7 3.58442912E-02-1.26850728E-02 1.85394424E-01 1.22824932E-01-8.17953431E-02 8 8 1.13184867E-01 3.31770091E-02-6.73189095E-01 1.52899543E-01 9.26065449E-02 @@ -3091,36 +3091,36 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 8 11-1.59077747E-01 3.81297247E-01 9.21581840E-02-1.64873342E-01 2.63089701E-03 8 12 1.03079350E-01 9.38672766E-03 9.10464846E-03-6.71704959E-02-1.12667126E-01 8 13-2.95437140E-01-1.20417132E-01 3.69344783E-01-1.47246236E-03 4.26684302E-03 - 8 14 7.52298722E-03-7.73430322E-03-2.86389344E-04 6.62145782E-02-3.41313820E-02 + 8 14 7.52298721E-03-7.73430321E-03-2.86389342E-04 6.62145782E-02-3.41313820E-02 8 15 1.54255220E-02-2.25862590E-03 2.33578246E-02-1.80229649E-01-1.65637470E-01 8 16-2.74869197E-01-6.49591821E-01 9.68966178E-02 1.86400958E-01 3.32201423E-01 - 8 17 8.46620080E-01-3.00094119E-03 2.75707474E-02-2.41555429E-02-1.50570428E-01 + 8 17 8.46620080E-01-3.00094120E-03 2.75707474E-02-2.41555429E-02-1.50570428E-01 8 18-1.37872776E-01-6.73406369E-02 4.13724373E-02 1.32059024E-01 1.84967414E-01 8 19-2.69732222E-03-3.96866832E-02-3.06155651E-03-1.54880545E-02 4.21656877E-03 8 20 1.46908822E-01 3.78897190E-02 2.12956967E-01-7.88943499E-02 3.60171553E-02 8 21 1.31002670E-01 7.29598770E-02-4.76421881E-02-6.91994416E-02 6.81102610E-01 8 22-3.22156547E-02-3.89710341E-02-3.22905581E-01 1.91322797E-02-5.86962044E-02 - 8 23 1.05650799E-01 9.93378261E-02 2.37742709E-01-3.44052770E-01 1.29082748E-03 + 8 23 1.05650799E-01 9.93378261E-02 2.37742709E-01-3.44052770E-01 1.29082747E-03 8 24-1.56419919E-01-4.99361748E-01-1.07784909E-01 1.86684694E-01-8.12976908E-03 8 25 2.15344641E-02 2.12950464E-02-3.28794923E-02 1.88975170E-02-1.09566730E-03 - 8 26-2.08178707E-02 1.30231784E-02 4.78644468E-01-6.87189799E-01 3.52894235E-02 + 8 26-2.08178707E-02 1.30231784E-02 4.78644468E-01-6.87189799E-01 3.52894234E-02 8 27-3.86111234E-01 3.82962454E-01-4.88875730E-01 - 9 1-2.05816531E-03-3.20594706E-01-5.58366022E-03 7.79232522E-02-1.58332176E-02 - 9 2 9.70252939E-01-7.03116405E-02 1.69061254E-02-1.09895901E-01-7.70916462E-03 + 9 1-2.05816531E-03-3.20594706E-01-5.58366023E-03 7.79232522E-02-1.58332176E-02 + 9 2 9.70252939E-01-7.03116404E-02 1.69061254E-02-1.09895901E-01-7.70916462E-03 9 3-5.97996053E-01 4.07876543E-02 9.27263911E-02-2.26001522E-02 1.15451905E+00 - 9 4 1.95974831E-01-6.98154756E-03 1.99345194E-02 6.49383846E-03 3.13605937E-01 + 9 4 1.95974831E-01-6.98154760E-03 1.99345195E-02 6.49383846E-03 3.13605937E-01 9 5-1.10649648E-01 3.20168352E-02-1.85944084E-02-9.76211465E-01 2.48779101E-01 - 9 6-1.21007115E-01 9.91246376E-02 3.09714353E-03 1.01706102E-01-1.48699237E-01 + 9 6-1.21007115E-01 9.91246375E-02 3.09714353E-03 1.01706102E-01-1.48699237E-01 9 7 6.33314124E-03-1.62071871E-02-1.71269863E-01 6.21557645E-01-2.09004231E-01 9 8 1.77048294E-01 1.40020970E-03 1.76448396E-01-4.18814674E-02 2.33159345E-01 9 9-1.40714933E-01-8.24069434E-01-4.33688933E-02-4.53422584E-01-1.23022543E-01 9 10-5.69020635E-03-2.32130851E-01 1.11288326E-01 2.74990270E-02-1.18315724E-01 9 11 7.45593287E-01-6.37511582E-01-3.37717392E-01 2.34852807E-01-1.68457539E-02 9 12-1.21434176E-01 9.14433353E-02-6.50877881E-03 1.02896701E-02-1.72058068E-01 - 9 13-1.02817901E-02 4.12961603E-01-6.13867174E-02-5.47247459E-05-5.76686584E-03 - 9 14 1.14358262E-01 3.35350260E-02 1.63229416E-01 1.11749485E-01-1.10199893E-01 - 9 15-1.84520053E-03-1.46775878E-01-9.69465874E-03 1.08221762E-01 6.64052432E-02 - 9 16-4.29775559E-01 2.20116135E-01 5.05892030E-02 1.33113676E-01 4.55305222E-01 + 9 13-1.02817901E-02 4.12961603E-01-6.13867174E-02-5.47247457E-05-5.76686584E-03 + 9 14 1.14358261E-01 3.35350260E-02 1.63229416E-01 1.11749485E-01-1.10199893E-01 + 9 15-1.84520054E-03-1.46775878E-01-9.69465874E-03 1.08221762E-01 6.64052432E-02 + 9 16-4.29775559E-01 2.20116135E-01 5.05892029E-02 1.33113676E-01 4.55305222E-01 9 17-2.95561154E-01-1.29118964E-03-3.45766150E-02-2.13095964E-02-3.77442522E-01 9 18-2.82820275E-01 9.78249830E-02 1.17244088E-01 4.79926765E-01 3.94263135E-01 9 19-1.43194546E-03 1.36516007E-01 1.05712933E-01-6.19406016E-02 2.99180120E-02 @@ -3129,71 +3129,71 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 9 22-1.00998200E+00 1.13936566E-01 1.99148290E-01-1.14217809E-02 4.58114653E-04 9 23-5.28222680E-02 2.70281840E-01-1.90046808E-01 5.04590728E-01 8.89435296E-02 9 24-3.39179516E-01 4.53707574E-01-1.22828028E-01 2.52496936E-01-1.21737348E-02 - 9 25-1.18617314E-01-1.72109896E-01-7.89871189E-03 1.14487828E-01-8.16482774E-02 + 9 25-1.18617314E-01-1.72109896E-01-7.89871188E-03 1.14487828E-01-8.16482774E-02 9 26 5.57661026E-02-5.62656343E-02 1.39105674E-01-3.13597585E-01 1.74533491E-01 9 27 2.64143201E-02-3.48522377E-01 6.28567103E-01 10 1 7.23817541E-03 3.15591251E-01 4.44254681E-01 2.81317940E-01-9.75771892E-03 10 2-1.78332236E+00-1.98312610E+00-1.29182016E+00 8.88987909E-02-2.14345798E-03 -10 3 6.42734467E-02 1.51025641E-01 7.51293758E-02-2.73439512E-02 6.22181814E-01 -10 4-7.81336418E-01-4.91726426E-01-1.00260594E-02-7.87762180E-03-2.78505315E-01 +10 3 6.42734468E-02 1.51025641E-01 7.51293757E-02-2.73439512E-02 6.22181813E-01 +10 4-7.81336418E-01-4.91726426E-01-1.00260595E-02-7.87762181E-03-2.78505316E-01 10 5 7.11981595E-02 4.09011732E-01-1.15556984E-01 1.22794556E+00-1.60071953E-01 10 6-2.29456554E+00 7.35762271E-01-1.33624854E-02-5.69521095E-01 3.11639463E-02 -10 7 2.07723483E-01-5.20151696E-02 2.30399394E+00 3.49513552E-01-5.14167938E-01 -10 8 2.48251386E-01-5.30957106E-03 2.13504217E-01-4.04769022E-02-2.32033755E-01 +10 7 2.07723483E-01-5.20151695E-02 2.30399393E+00 3.49513551E-01-5.14167938E-01 +10 8 2.48251385E-01-5.30957106E-03 2.13504217E-01-4.04769022E-02-2.32033755E-01 10 9-1.17972886E-01-5.14378931E-01 7.71978639E-02 1.75467099E-01 1.08859236E-01 -10 10-5.01799981E-03 2.38210626E-01 1.68984231E-01 4.59546487E-02 4.82912767E-02 -10 11-1.27508167E+00-2.96588305E-01-4.28862403E-01-6.79039452E-02-8.73450613E-04 -10 12-6.75354926E-02 1.25076069E-01 2.90386280E-01-1.42964898E-01-1.28298531E-01 -10 13-4.03695308E-01-1.34657683E+00 6.54533072E-01-7.13916199E-04-8.05076486E-02 -10 14 1.07259648E-01-2.44265229E-01 2.00208855E-01 4.91519777E-01-8.34830505E-02 +10 10-5.01799981E-03 2.38210626E-01 1.68984231E-01 4.59546487E-02 4.82912768E-02 +10 11-1.27508167E+00-2.96588305E-01-4.28862403E-01-6.79039453E-02-8.73450616E-04 +10 12-6.75354927E-02 1.25076069E-01 2.90386280E-01-1.42964898E-01-1.28298531E-01 +10 13-4.03695308E-01-1.34657683E+00 6.54533072E-01-7.13916198E-04-8.05076486E-02 +10 14 1.07259647E-01-2.44265229E-01 2.00208855E-01 4.91519777E-01-8.34830504E-02 10 15 4.59039242E-01-2.85455844E-01 2.72791935E-03-1.91600720E-02 2.12611348E-02 10 16 1.47803391E-01-3.83427065E-02 8.95315261E-02 5.19511609E-02-2.03715238E-01 10 17 3.58529183E-02-1.47874604E-02 6.78925183E-02-2.48701199E-01-1.00925107E-01 -10 18-1.88862427E-01-3.34867684E-02 3.81410285E-01 3.72440719E-02 2.78303093E-01 -10 19-1.00248695E-02 4.12084185E-01 2.28159225E-01 1.21071357E-01 8.70771268E-04 -10 20-1.58290353E+00-6.32110284E-01-3.01678094E-01-1.34025470E-02 9.32077240E-03 -10 21 3.01528475E-01 7.23485811E-02-6.21532363E-02-5.83937067E-03-5.48506997E-01 -10 22-3.87749053E-01 2.28046259E-01 1.24365525E-01 6.28646762E-03-9.25767078E-02 -10 23-1.42278936E-02-3.51028343E-02 8.57930158E-02 2.12395385E-01-8.41423086E-02 +10 18-1.88862427E-01-3.34867685E-02 3.81410285E-01 3.72440718E-02 2.78303093E-01 +10 19-1.00248695E-02 4.12084185E-01 2.28159225E-01 1.21071357E-01 8.70771267E-04 +10 20-1.58290353E+00-6.32110284E-01-3.01678094E-01-1.34025471E-02 9.32077240E-03 +10 21 3.01528475E-01 7.23485811E-02-6.21532363E-02-5.83937066E-03-5.48506997E-01 +10 22-3.87749053E-01 2.28046259E-01 1.24365525E-01 6.28646762E-03-9.25767079E-02 +10 23-1.42278936E-02-3.51028344E-02 8.57930159E-02 2.12395385E-01-8.41423087E-02 10 24 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3.08242099E-01-3.11303368E-01-1.52942297E-01 1.03107403E-02 +11 26 1.39021286E-01-3.19367441E-02-4.31996246E-02 2.16955673E-02 6.80269470E-02 +11 27-2.10383835E-01-3.26990753E-02 9.05682862E-02 12 1-1.83600689E-03-5.82660718E-01 1.46767787E-01 2.94845171E-01-5.64147626E-02 -12 2 9.39438559E-01-1.68280860E+00-1.54292771E+00 1.20892882E-01-6.55051810E-03 -12 3-2.48857457E-01-2.06158952E-01-1.79553508E-01-8.44924173E-03 6.28930559E-01 +12 2 9.39438559E-01-1.68280860E+00-1.54292771E+00 1.20892882E-01-6.55051811E-03 +12 3-2.48857458E-01-2.06158952E-01-1.79553508E-01-8.44924174E-03 6.28930559E-01 12 4 1.30479180E+00 1.49873335E+00-1.92976917E-01 3.50536494E-03 2.79006203E-01 12 5-1.78191599E-01 1.78756268E-01-1.07826540E-01-3.05445112E-01 1.63850721E-01 12 6-1.96850571E+00 7.65864271E-01 1.13910835E-03 3.68889360E-01-4.66746612E-01 12 7-3.13353842E-02-7.39881982E-02-9.94589576E-02 2.30669527E+00-6.02589388E-01 -12 8 6.38232835E-01-6.00646811E-03-1.93362095E-01-9.63242742E-02-7.73777034E-02 +12 8 6.38232835E-01-6.00646811E-03-1.93362095E-01-9.63242742E-02-7.73777033E-02 12 9 1.15768694E-01-9.46236495E-02-1.63734734E-01 7.54847499E-02-1.76157217E-01 12 10-6.75256995E-03-5.51147773E-01 2.38811887E-01-1.83444327E-01 1.01429902E-01 12 11 7.10285943E-01-1.78136890E+00 3.30520887E-01-3.84661249E-01-1.39675679E-02 @@ -3202,27 +3202,27 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 12 14-8.46138549E-02 2.56657072E-01-1.99069129E-01 3.10061024E-01 3.15709011E-01 12 15-2.04799160E-01 2.65285112E-01-4.88594574E-03 2.99464677E-02-7.06595907E-02 12 16 2.15361263E-01-1.17730896E-01 1.55380185E-01 1.87781178E-01-2.90490246E-01 -12 17 1.15484244E-01 5.40805355E-05 3.38841307E-02-7.88456949E-02 1.09970231E-02 -12 18 1.21691277E-02-3.83321966E-01-2.96794221E-02-1.13706117E-01-2.66118689E-03 +12 17 1.15484244E-01 5.40805352E-05 3.38841307E-02-7.88456949E-02 1.09970231E-02 +12 18 1.21691278E-02-3.83321966E-01-2.96794221E-02-1.13706117E-01-2.66118692E-03 12 19 2.82595795E-02 4.41090934E-01 2.90539599E-01 4.69464680E-02 5.84884712E-02 12 20-8.78997003E-01-1.05661728E+00-4.12411765E-01-1.77726408E-01-8.60917648E-03 12 21-1.86811934E-01 1.65570173E-01-2.31796359E-02 8.33084341E-02 4.90576016E-01 12 22-5.61344381E-01 2.32209992E-02-3.86907967E-01-1.46072526E-02 9.49409807E-02 12 23 6.73782339E-02-1.37258695E-01-8.78364443E-02 2.32987666E-01 2.26901181E-01 -12 24 3.06066126E-02 2.26266176E-01-1.16697509E-01-6.88637174E-02 9.94377727E-02 +12 24 3.06066125E-02 2.26266176E-01-1.16697509E-01-6.88637174E-02 9.94377727E-02 12 25-5.48639535E-01-3.05708105E-01-2.29948571E-01 7.81807951E-02-1.28410502E-01 12 26-5.07821641E-02-2.29397816E-01-9.97066644E-02 3.15854051E-02-1.43758036E-01 12 27 1.13051170E-01 1.21425644E-01-3.45959932E-01 13 1 9.78592117E-03 6.79929520E-01-1.62013247E-01 1.99281038E-01-7.65342261E-02 -13 2-8.73547045E-01 7.00440690E-02-7.74460745E-01 1.16688011E-01 8.76738358E-03 +13 2-8.73547045E-01 7.00440691E-02-7.74460745E-01 1.16688011E-01 8.76738358E-03 13 3 2.06129269E-01 7.35352714E-02 2.42509056E-01-6.71032599E-02-2.04044504E+00 13 4-1.35654274E+00-8.85805427E-01 1.75106822E-01-1.60423190E-02-2.71974580E-01 13 5-1.49985540E-01-2.38668027E-02-3.80549093E-02 2.44875953E+00 4.38073918E-01 -13 6 4.82529558E-01 1.16584962E-02-3.31628261E-03 1.17784131E-01 6.80309150E-02 +13 6 4.82529559E-01 1.16584961E-02-3.31628261E-03 1.17784131E-01 6.80309150E-02 13 7-1.05465864E-01 6.18324692E-02 5.78632796E-01-1.55006591E+00 9.59757273E-01 13 8-7.38633864E-01-7.67415605E-03-3.33704366E-01-1.32107430E-01 6.58314460E-02 -13 9 9.66036302E-02-3.74084212E-02-1.91601096E-01-1.01374091E-01-2.87922414E-01 -13 10 2.81786692E-03-1.22131469E-02-2.46871446E-02-2.35491042E-02-7.27452650E-02 +13 9 9.66036302E-02-3.74084211E-02-1.91601096E-01-1.01374091E-01-2.87922414E-01 +13 10 2.81786692E-03-1.22131468E-02-2.46871446E-02-2.35491042E-02-7.27452650E-02 13 11-7.11545952E-01-9.45942372E-02-7.21150195E-01 6.05217036E-01-2.75151577E-02 13 12-8.75493736E-01-3.12788912E-01 1.67021881E-01 3.59437603E-02 1.51599226E+00 13 13 1.60899190E+00-9.02082832E-01 2.58044668E-01 4.19746651E-03-5.14743932E-02 @@ -3243,7 +3243,7 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 14 1 1.57539274E-03-2.43313479E-02 8.65593182E-02-7.68523519E-02 9.26380652E-02 14 2-3.72075732E-01-3.85942145E-01 1.38661994E-01-4.10545912E-01 2.78464799E-03 14 3 2.77089119E-01-4.90314145E-02-1.25007605E-01 5.33762572E-02-1.49516606E-01 -14 4 5.01784993E-01 6.16344703E-01-5.00551090E-02 3.30616239E-03-7.65561190E-03 +14 4 5.01784993E-01 6.16344703E-01-5.00551090E-02 3.30616239E-03-7.65561191E-03 14 5 8.82738155E-02 6.60641469E-02-1.13503859E-02-6.27936674E-01-1.95924131E-01 14 6-6.73677487E-01 2.98681324E-01-3.02506829E-03-1.49632404E-01-3.31226816E-02 14 7 4.62997168E-02 1.72784415E-03 4.38204268E-01 7.00055285E-01-4.36131519E-01 @@ -3257,75 +3257,75 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 14 15 3.19443397E-01 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5.33725212E-02-1.68306827E-01-2.33957338E-02 6.44155231E-02 9.44590407E-02 14 25 2.76377239E-01-2.66266539E-02-9.70915052E-02 1.13304990E-01 1.19330178E-01 14 26-4.39919118E-02-2.39986325E-02 4.96434999E-02 1.97312082E-01 1.54669956E-01 14 27 1.71665757E-01 5.57569758E-02 1.20538083E-01 -15 1 1.42746708E-02 2.53439082E-01 1.53558471E-01-8.63334055E-02 5.73818987E-02 +15 1 1.42746708E-02 2.53439082E-01 1.53558471E-01-8.63334056E-02 5.73818987E-02 15 2-2.27512016E+00-1.06519036E+00-4.71205615E-02-1.55664270E-01 1.79431825E-02 15 3 1.05175531E+00 1.89293506E-01-1.78308845E-01 1.07790154E-01-2.34278627E+00 -15 4-7.98252530E-01 3.34211253E-01-3.00992860E-01 1.82016206E-03 1.92329932E-01 +15 4-7.98252530E-01 3.34211253E-01-3.00992860E-01 1.82016205E-03 1.92329932E-01 15 5-3.24107678E-02 1.48829409E-01-6.17002199E-02-3.46023522E-01 1.12935235E-01 15 6-1.91206062E+00 6.78253606E-01-2.43229041E-02-6.35707832E-01-2.60173338E-02 15 7-1.00991980E-01 2.10469537E-02 3.69480878E+00 5.16360923E-01 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2.97941905E-01 4.52487495E-03 +17 1 1.48199597E-03 4.59282778E-02-6.40565561E-03 2.13341955E-01-7.74868153E-02 +17 2-8.19110761E-02 7.23259201E-01-5.05491560E-01 2.97941905E-01 4.52487495E-03 17 3 1.45042927E-01-1.26212849E-01 1.27610990E-01-4.68180110E-02-1.13751554E+00 17 4 2.78582432E-01-4.35244223E-01 2.79756883E-01 6.06407414E-03 1.93757701E-01 -17 5-2.39905115E-02 3.94753403E-02-3.47072015E-02-3.97212114E-01-1.39756127E-01 +17 5-2.39905114E-02 3.94753403E-02-3.47072015E-02-3.97212114E-01-1.39756127E-01 17 6 2.75141053E-01-8.85667550E-02-8.68315963E-03-4.76463790E-01 6.35253637E-02 17 7 1.65133275E-01-5.86440635E-02 6.28727182E-01-4.39712383E-01-2.11270713E-01 17 8-2.33617334E-02-3.03323090E-02-2.04863659E-01-1.42175344E-02-2.94579775E-02 @@ -3333,13 +3333,13 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 17 10 8.89048644E-03 2.34918321E-01 1.62900956E-02 2.35638417E-01-8.25205087E-02 17 11-5.24984824E-01 7.09599652E-01-6.20201583E-01 4.48674252E-01 1.14272943E-02 17 12 2.50989461E-01-1.52418037E-01-1.10456970E-01 6.53921910E-02 5.65441134E-01 -17 13 4.55606866E-01-1.33653550E-02-2.48285696E-01-4.50937495E-03-5.33960554E-03 +17 13 4.55606866E-01-1.33653550E-02-2.48285696E-01-4.50937495E-03-5.33960553E-03 17 14-7.66344492E-02 2.46897518E-01-1.01440740E-01 5.79074145E-01 4.71637205E-02 17 15-2.54469666E-01 7.16007914E-02 5.35633205E-03-6.75883890E-02 1.09715040E-03 17 16-4.05751717E-01 1.22275745E-01 9.76626058E-03-2.17956340E-01 6.65100249E-01 17 17-1.23608077E-01-1.70076793E-02 2.08003384E-01-4.64477689E-01 4.61727056E-02 -17 18 8.14080289E-02-4.70419207E-01 6.49883097E-01-2.61893520E-01-6.16188355E-02 -17 19 5.04413139E-04-2.19780604E-01 7.56979432E-02-1.22645898E-01 6.47302259E-02 +17 18 8.14080290E-02-4.70419207E-01 6.49883097E-01-2.61893520E-01-6.16188355E-02 +17 19 5.04413138E-04-2.19780604E-01 7.56979432E-02-1.22645898E-01 6.47302259E-02 17 20-8.85437991E-02-4.94069507E-01 9.39770572E-01-3.64093280E-01 4.99912755E-03 17 21-4.15998645E-02-1.74669471E-01 1.73319664E-01 3.71162833E-02-5.70028147E-01 17 22 1.30998741E+00-7.12439490E-01 6.06953833E-02 5.90645863E-03-1.06855178E-02 @@ -3350,24 +3350,24 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 17 27-1.69679213E-01-1.64551981E-01-2.66480780E-02 18 1 8.59315586E-03 2.23990724E-01-9.19722869E-02 4.87312071E-02-2.63094041E-02 18 2-7.52665311E-01 3.12373921E-01-3.72109095E-01 1.68576125E-01-3.27808686E-03 -18 3-2.16899618E-01-9.10140221E-02 2.08425846E-02-2.58473841E-02 8.57606937E-01 +18 3-2.16899618E-01-9.10140221E-02 2.08425846E-02-2.58473841E-02 8.57606936E-01 18 4-3.46005359E-01-7.52941532E-01 1.35851626E-01-3.74793798E-03 1.78908197E-01 18 5-2.37756744E-01-5.66338357E-02-2.37483720E-02 9.29352961E-01 7.20909789E-01 18 6 2.91887795E-01 3.72735451E-02 5.86396382E-03 3.48985346E-01-6.11513379E-02 18 7-1.43995332E-01 3.98312925E-02-4.80267745E-01-2.87810353E-01 7.30012768E-01 18 8-3.00409661E-01-1.79549040E-02-4.61610699E-02 1.77719200E-01 8.15579764E-03 -18 9-9.87221231E-03 1.58109660E+00 3.38331030E-01 1.32264225E-01 5.26669860E-01 +18 9-9.87221230E-03 1.58109660E+00 3.38331030E-01 1.32264225E-01 5.26669860E-01 18 10-6.25804051E-03-2.86413564E-01-1.72686181E-01-2.09839518E-01-9.81456990E-03 18 11 3.48207466E-01 8.97135069E-01 5.52523573E-01 3.31694183E-02 3.15384813E-03 18 12-3.42589271E-01-2.11818030E-01 6.88123916E-02-2.51195873E-01-3.37242598E-01 18 13 2.19460343E-01-1.00042255E+00 5.46578276E-01 3.12046918E-03-3.34044221E-02 -18 14-1.61450961E-01-1.26345273E-01-5.71024310E-02-5.79360669E-03 2.96043971E-01 +18 14-1.61450961E-01-1.26345273E-01-5.71024310E-02-5.79360670E-03 2.96043971E-01 18 15 2.20636520E-01 9.54290103E-02 3.70219441E-03-8.28493133E-02 6.96746819E-01 18 16-1.12268348E-01-1.28069815E-01 1.91722491E-01-1.32039103E+00 1.90016685E-01 18 17 2.34612030E-01 1.30872309E-03-2.06493394E-02-1.42935457E-02 3.89595569E-02 -18 18-2.28845775E-02-7.78307770E-02-7.70655203E-03-2.98265831E-02 1.94605541E-02 +18 18-2.28845775E-02-7.78307770E-02-7.70655204E-03-2.98265831E-02 1.94605541E-02 18 19 3.16200614E-03 1.97056968E-01 5.05885113E-02 1.40796482E-01-1.44739096E-02 -18 20 1.37366414E-01-2.60113714E-01-2.71487821E-01-6.20126858E-02 1.10337247E-02 +18 20 1.37366414E-01-2.60113714E-01-2.71487821E-01-6.20126857E-02 1.10337247E-02 18 21 3.10457957E-01-2.05803897E-01 2.54721114E-02 4.21031054E-02-1.23678057E+00 18 22 1.86748167E+00-1.64240828E-01-2.79823810E-01 9.07042630E-03-6.62161187E-02 18 23 1.45330762E-01-3.05314501E-02-1.10373386E-02-1.94847536E-01-2.53940323E-01 @@ -3375,44 +3375,44 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 18 25-2.66929360E-01 8.35074733E-02 4.82451951E-02-2.86982690E-01-3.92411898E-01 18 26-5.09792104E-02-1.68575876E-01-7.93367346E-02 8.51219916E-02-3.15997109E-02 18 27-3.58616974E-01-7.98099518E-02 9.15185510E-02 -19 1-2.12538952E-02-8.10938739E-01-1.64504512E-01-3.45546960E-01 8.53242326E-02 +19 1-2.12538952E-02-8.10938739E-01-1.64504513E-01-3.45546961E-01 8.53242326E-02 19 2 2.49735354E+00 8.94032692E-01 5.27943601E-01-2.00456436E-02-5.89644191E-03 -19 3 1.04941494E-01 8.40651744E-02-1.29159838E-01 5.81905036E-02 1.69757707E+00 +19 3 1.04941494E-01 8.40651745E-02-1.29159838E-01 5.81905036E-02 1.69757707E+00 19 4-3.73855523E-01-2.57457891E-01 9.26216974E-02 1.68730579E-02 5.11064984E-01 19 5 1.67452225E-02-1.00122064E-01 3.05632392E-02-2.19556016E+00-7.87198680E-01 -19 6 5.82372897E-01-3.38942014E-01-1.70399953E-03-6.61948743E-02-4.48939830E-02 -19 7-2.58832907E-02-1.55661887E-03 1.28232166E-02 7.08644477E-01 4.75177665E-01 -19 8-4.71821021E-02-1.11868699E-02-2.26735917E-01-6.31907331E-02 3.61611575E-03 -19 9-2.98851872E-03 4.15116153E-01 8.15218451E-02 9.87368304E-02-4.49097674E-02 -19 10 6.33217890E-03 3.21440128E-01 1.63741485E-01-3.17783979E-01 1.37574998E-01 +19 6 5.82372897E-01-3.38942014E-01-1.70399954E-03-6.61948743E-02-4.48939830E-02 +19 7-2.58832907E-02-1.55661887E-03 1.28232167E-02 7.08644477E-01 4.75177665E-01 +19 8-4.71821021E-02-1.11868699E-02-2.26735917E-01-6.31907331E-02 3.61611574E-03 +19 9-2.98851873E-03 4.15116153E-01 8.15218451E-02 9.87368304E-02-4.49097674E-02 +19 10 6.33217889E-03 3.21440128E-01 1.63741485E-01-3.17783979E-01 1.37574998E-01 19 11-4.13210929E-01-3.74989475E-01 1.22794266E+00-4.46422351E-01 9.08927712E-03 -19 12 1.53721887E-02 1.64783640E-01 2.24569138E-01-2.72607276E-02-1.40091241E+00 +19 12 1.53721887E-02 1.64783640E-01 2.24569138E-01-2.72607275E-02-1.40091241E+00 19 13-9.85590471E-01-1.20967921E+00 8.90050089E-02 7.70373383E-03-1.37644600E-02 19 14-3.75549519E-01-3.88083154E-01 4.08567860E-02-5.52727321E-01 6.63277132E-01 19 15 4.66947702E-01 5.43602739E-03 1.24685716E-03-5.66053342E-02-1.00257327E-01 -19 16-1.82631439E-01-4.45121661E-03 2.02774062E-01 1.66320423E-01 2.89656961E-01 -19 17-9.38509878E-02-6.91084460E-03 6.47090789E-02-4.54609456E-02 6.52860012E-02 -19 18 8.14123065E-03 1.40379811E-02 9.60103715E-02-2.62647375E-02-2.39228575E-02 +19 16-1.82631439E-01-4.45121662E-03 2.02774062E-01 1.66320423E-01 2.89656961E-01 +19 17-9.38509877E-02-6.91084460E-03 6.47090789E-02-4.54609456E-02 6.52860012E-02 +19 18 8.14123065E-03 1.40379810E-02 9.60103715E-02-2.62647374E-02-2.39228575E-02 19 19-1.07459646E-02 7.51555493E-02 3.13953907E-02 1.47817633E-01-4.59986529E-02 19 20 7.39182299E-01 4.49233384E-01-6.23025048E-01 3.29212194E-01 7.03440855E-03 -19 21-1.67591777E-02-1.26604745E-02 5.00405289E-02 1.30909604E-02-4.92890606E-01 +19 21-1.67591777E-02-1.26604745E-02 5.00405289E-02 1.30909603E-02-4.92890606E-01 19 22-2.64566753E-01-2.64813682E-01 1.19674842E-01-1.19436643E-03-2.58462152E-02 -19 23 1.37396566E-02-1.94142352E-01-1.29665433E-01-3.06325320E-02-1.14594774E-01 +19 23 1.37396566E-02-1.94142352E-01-1.29665433E-01-3.06325320E-02-1.14594773E-01 19 24 5.59639557E-01 2.51778544E-01-9.77747373E-02 1.25904536E-01-1.61331162E-01 19 25-4.73450641E-01-1.12494751E-01-1.37532412E-01 5.26531830E-01 4.45334964E-01 -19 26-2.49125280E-01-3.01411480E-01-6.55310627E-02-6.63940757E-04-6.48487713E-02 -19 27-3.46794717E-02-6.78826767E-02-1.00576247E-01 -20 1 2.09573546E-03 1.77039172E-02-1.37191916E-01-1.03624334E-01 7.72739136E-03 -20 2 1.03288522E-02 5.72077482E-01-1.36507390E-01 1.87910137E-01 1.96996160E-02 -20 3 4.18119453E-01 8.62727211E-02-2.43447003E-03 2.63449812E-02-2.81114574E+00 -20 4 3.69401017E-01 1.41809170E-01-6.33613772E-02 8.00671688E-03 3.95790097E-01 +19 26-2.49125280E-01-3.01411480E-01-6.55310627E-02-6.63940744E-04-6.48487713E-02 +19 27-3.46794716E-02-6.78826767E-02-1.00576247E-01 +20 1 2.09573546E-03 1.77039173E-02-1.37191916E-01-1.03624334E-01 7.72739135E-03 +20 2 1.03288520E-02 5.72077482E-01-1.36507390E-01 1.87910137E-01 1.96996160E-02 +20 3 4.18119453E-01 8.62727211E-02-2.43447002E-03 2.63449812E-02-2.81114574E+00 +20 4 3.69401017E-01 1.41809170E-01-6.33613772E-02 8.00671687E-03 3.95790097E-01 20 5-1.49257020E-01-5.52115507E-02-5.06527409E-03-4.62586756E-01 1.47968772E-01 20 6 1.56050837E-01-4.96748402E-02-4.61790889E-03-1.60285115E-01-1.18856592E-02 20 7-9.47399930E-02 2.94653223E-02 8.62993878E-01-3.90151620E-02 6.83702467E-01 -20 8-2.14082290E-01 1.77696509E-02 3.84105103E-01-3.83693333E-04-4.12921071E-02 +20 8-2.14082290E-01 1.77696509E-02 3.84105103E-01-3.83693329E-04-4.12921071E-02 20 9-1.42391426E-02-1.15936685E+00-1.32760676E-01-6.82099979E-02-4.11837704E-02 -20 10-1.37033575E-02-1.53468784E-01-2.28046704E-01-1.98515817E-01 4.25961189E-02 -20 11 2.18944429E+00-1.68166814E-01 1.43086142E+00-5.90188069E-01 4.61320796E-06 +20 10-1.37033575E-02-1.53468784E-01-2.28046704E-01-1.98515817E-01 4.25961188E-02 +20 11 2.18944429E+00-1.68166814E-01 1.43086142E+00-5.90188069E-01 4.61320816E-06 20 12 2.67980083E-02-2.45591355E-01-4.23474973E-01 1.17042421E-01-7.61214623E-01 20 13 4.94696863E-01 2.93161694E+00-7.77403856E-01-5.43578872E-03 1.27021908E-01 20 14-2.51233046E-01-1.42456620E-01 4.05373721E-03-2.52834163E-01 4.37953458E-01 @@ -3422,27 +3422,27 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 20 18-3.58034397E-02-5.39115758E-01 6.21912495E-01 5.71126427E-01-2.01239892E-03 20 19-2.05663180E-02-3.37544541E-01 2.46783238E-02-1.57018257E-01 5.99620410E-02 20 20 8.25710897E-01 1.05945738E-01 2.33719895E-01-2.36480911E-02-1.12735329E-02 -20 21-1.28117294E-01 4.00572203E-02 9.70270183E-04-3.15562749E-02 1.01811985E+00 +20 21-1.28117294E-01 4.00572204E-02 9.70270180E-04-3.15562749E-02 1.01811985E+00 20 22-1.11012646E-01 3.21283747E-01-1.23649119E-01 3.69787212E-03-3.08526089E-02 -20 23-9.24503847E-02 4.11523073E-01 8.39663104E-02 1.32519306E-01 3.03362689E-01 +20 23-9.24503847E-02 4.11523073E-01 8.39663105E-02 1.32519306E-01 3.03362690E-01 20 24-1.09136765E+00-8.70144079E-02 1.12860065E-01 5.37238914E-01-2.85057679E-02 -20 25-2.79828122E-01 3.29736732E-01 1.56988388E-01 6.16183020E-02-4.84674100E-02 +20 25-2.79828122E-01 3.29736732E-01 1.56988388E-01 6.16183020E-02-4.84674101E-02 20 26-2.83235772E-01-3.76676608E-01 2.14519199E-02 1.81257028E-01 1.03298035E-01 20 27 1.49226266E-01 7.75473333E-02 1.67953977E-01 21 1-3.12340743E-03-6.74330554E-02 2.85781802E-02-1.37090850E-03-6.48043712E-03 21 2-1.85141979E-01 1.90301869E-01-1.91477499E-01-1.65024482E-02 2.25469149E-02 21 3 4.92274079E-01 1.76650021E-01 3.96799446E-02 4.57882758E-02-2.64301729E+00 -21 4 5.47402867E-01 4.56846161E-01 5.87854565E-02-1.63565438E-03-1.51412286E-01 -21 5 1.31190732E-01 1.38629359E-02 1.38487049E-02-3.87081448E-03-8.93944573E-01 -21 6-1.12763557E-01-9.18258941E-02-9.96824444E-03-4.25406609E-01 7.85177622E-02 +21 4 5.47402867E-01 4.56846161E-01 5.87854566E-02-1.63565438E-03-1.51412286E-01 +21 5 1.31190732E-01 1.38629359E-02 1.38487049E-02-3.87081442E-03-8.93944573E-01 +21 6-1.12763557E-01-9.18258941E-02-9.96824443E-03-4.25406609E-01 7.85177622E-02 21 7 6.86347126E-02-1.97589059E-02 6.41051198E-01-3.93612793E-02-1.28546974E-02 21 8-2.72047140E-02-6.65886701E-02-9.76027017E-01 1.56227225E-02 5.91306114E-03 21 9-2.10194153E-02 3.77787377E+00 7.80260980E-01-8.88000829E-02 5.64079795E-01 -21 10 1.62049344E-03 2.17650162E-01 6.28507784E-02 1.55195611E-01-1.20058179E-01 -21 11 7.77259416E-01-3.20545326E-01-7.31529411E-02 4.44012809E-01-6.80120533E-03 +21 10 1.62049344E-03 2.17650162E-01 6.28507783E-02 1.55195611E-01-1.20058179E-01 +21 11 7.77259417E-01-3.20545326E-01-7.31529410E-02 4.44012809E-01-6.80120533E-03 21 12-2.77004886E-01 1.44764576E-01-1.96694759E-01 9.48043437E-02 1.86223581E+00 21 13-5.46150524E-01 1.77728852E+00-1.28013545E+00-4.03752448E-03 5.45833756E-02 -21 14 6.97691995E-02 5.14191631E-02-1.04249913E-01 2.15253757E-02-1.06074273E-01 +21 14 6.97691994E-02 5.14191631E-02-1.04249913E-01 2.15253757E-02-1.06074273E-01 21 15-3.46689326E-02 2.20487439E-01 6.87176493E-03-1.75746825E-01 1.02093191E-01 21 16 1.94937412E-01-1.57156855E-01 5.03682462E-01-3.83751456E-01-3.99820443E-01 21 17 1.47878232E-01 5.67230002E-03-3.79920326E-02 1.55973552E-01-6.86797852E-02 @@ -3460,34 +3460,34 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 22 2 3.11997851E+00-1.37731098E+00-1.32343058E+00 2.04314965E-01 2.59052376E-02 22 3 2.92403217E-01-1.03452332E-01 1.78929297E-02-6.34224642E-02-3.31058510E+00 22 4 2.65801123E+00 7.10833814E-01 1.65453356E-01 4.02814077E-03 2.53408715E-01 -22 5-8.15294831E-02 2.45830006E-02-1.34547212E-02-1.45185116E-01-4.20037944E-02 -22 6-4.59967312E-01 1.17544040E-01-3.30908091E-04-2.46610810E-01 2.55779390E-02 -22 7 7.86914623E-02-7.50816371E-03-3.89625456E-01 6.57850354E-01-1.80511385E-01 +22 5-8.15294831E-02 2.45830006E-02-1.34547212E-02-1.45185116E-01-4.20037946E-02 +22 6-4.59967312E-01 1.17544040E-01-3.30908088E-04-2.46610810E-01 2.55779390E-02 +22 7 7.86914623E-02-7.50816371E-03-3.89625457E-01 6.57850354E-01-1.80511384E-01 22 8 2.12651450E-01 3.87919271E-02 4.30241460E-01-4.81657897E-02 1.55406638E-02 -22 9 6.23032948E-02-2.24884648E+00-6.05715228E-01-4.96888379E-02-4.69221843E-01 +22 9 6.23032948E-02-2.24884648E+00-6.05715229E-01-4.96888379E-02-4.69221843E-01 22 10 1.71003001E-03 1.52316720E-01 4.87051043E-01-6.25734421E-02 1.30563101E-01 -22 11 9.54882990E-01-4.54324651E+00 1.55796905E+00-1.67479264E+00-3.14704237E-02 +22 11 9.54882991E-01-4.54324651E+00 1.55796905E+00-1.67479264E+00-3.14704237E-02 22 12-8.99792145E-01 6.31404181E-02-4.05136862E-01 2.14985590E-02 4.06675420E-01 -22 13-8.95856382E-02 4.81177445E+00-1.16162598E+00 6.78795942E-03-2.43568119E-02 +22 13-8.95856386E-02 4.81177445E+00-1.16162598E+00 6.78795942E-03-2.43568119E-02 22 14 2.42911635E-01-1.11001364E-01 1.44220191E-01-3.92083462E-01-3.19594273E-01 22 15-9.47471731E-03-1.70107755E-01-5.17538074E-03 5.42796695E-03 1.61602639E-01 -22 16-8.12979766E-03-1.03936342E-01 3.08726528E-01-5.15195655E-02-2.04491119E-02 +22 16-8.12979766E-03-1.03936343E-01 3.08726528E-01-5.15195654E-02-2.04491119E-02 22 17 3.37661499E-02 8.84358495E-04-8.42106869E-02 1.69390780E-01-7.02817811E-02 -22 18 1.11181198E-01 5.26580171E-01-7.46355985E-02 1.29419796E-01-1.47776411E-01 +22 18 1.11181198E-01 5.26580170E-01-7.46355985E-02 1.29419796E-01-1.47776411E-01 22 19-8.43998698E-03 2.42719183E-02 1.48333225E-01-1.32895202E-01 3.74687679E-02 22 20-3.27178928E-01 8.93723267E-01-3.98681812E-01 5.29336038E-01-1.16122352E-02 22 21-2.08429609E-01 1.82885612E-01-4.55312477E-02 1.02705396E-02 1.26163947E+00 -22 22-1.55453208E+00-2.01446546E-01-5.22230002E-01-1.35421864E-04 8.61110299E-03 -22 23-1.92149019E-01-2.69722669E-01-7.64372136E-03-2.34702552E-01 4.38095786E-01 -22 24-2.93552159E-02 1.63395111E-01 6.05006446E-02-4.16170598E-02-4.93792350E-01 -22 25-2.41623552E-01 6.03090844E-01 4.36472991E-01 9.13211414E-02 6.23127492E-02 +22 22-1.55453208E+00-2.01446546E-01-5.22230002E-01-1.35421864E-04 8.61110300E-03 +22 23-1.92149019E-01-2.69722669E-01-7.64372140E-03-2.34702552E-01 4.38095786E-01 +22 24-2.93552158E-02 1.63395112E-01 6.05006446E-02-4.16170598E-02-4.93792350E-01 +22 25-2.41623552E-01 6.03090844E-01 4.36472991E-01 9.13211414E-02 6.23127493E-02 22 26-4.42734591E-02-1.08583635E-01 1.78179866E-01 2.75384875E-02 2.36768534E-01 22 27 2.17208545E-01 1.26891035E-01 1.70801602E-02 23 1 2.27816812E-02 5.79856352E-01-2.05553693E-01 2.09769531E-01-9.59131227E-02 23 2-2.09352469E+00 2.43876499E+00 4.68391053E-01 3.46124309E-01 1.50618432E-02 -23 3 2.83335539E-01-7.70519437E-03-4.13896438E-02-4.32506414E-03-2.81595760E+00 +23 3 2.83335539E-01-7.70519437E-03-4.13896438E-02-4.32506415E-03-2.81595760E+00 23 4 6.63975622E-01 1.56836456E+00-4.89294202E-01-5.77324432E-03-3.03872485E-01 -23 5 1.42863941E-01-9.56494433E-02 6.48186983E-02-9.69226781E-01-5.36072878E-01 +23 5 1.42863941E-01-9.56494433E-02 6.48186983E-02-9.69226782E-01-5.36072878E-01 23 6 7.75190982E-01-3.88867380E-01-1.38152370E-02-6.16488624E-01 8.55965302E-02 23 7 2.70861899E-01-7.17865145E-02 3.85744649E-01-8.73055722E-01-1.82168982E+00 23 8 4.70210457E-01 2.30638328E-02 2.57568259E-01-3.42675796E-02 8.23662652E-03 @@ -3497,130 +3497,130 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 23 12-1.70370477E-01 2.93536736E-01-9.85651051E-02 1.63963691E-02 2.40702751E+00 23 13 7.92333646E-02 1.89895936E+00-3.72445805E-01 1.79276884E-03-3.81521508E-02 23 14-4.12674757E-01-1.03489596E-01-1.80961933E-02 1.90795622E-01 9.31979681E-01 -23 15 5.20204366E-01-3.92049729E-02-3.61479388E-03 2.93515869E-02 7.71207491E-02 +23 15 5.20204366E-01-3.92049728E-02-3.61479388E-03 2.93515869E-02 7.71207491E-02 23 16 5.20388578E-03-5.85241705E-02 1.14801845E-01-1.67296445E-02-3.64375556E-02 -23 17 4.43427528E-02 2.69974948E-03-2.96006605E-02-1.34607997E-02-2.73505755E-02 +23 17 4.43427528E-02 2.69974948E-03-2.96006604E-02-1.34607997E-02-2.73505755E-02 23 18 1.90190749E-02-8.18281185E-02 2.05349267E-02 2.91470080E-01-1.38088250E-01 23 19 4.88970841E-02 6.64625996E-01-1.04366158E-02 1.00611356E-01-5.40111709E-02 23 20-4.69342457E+00-1.89886523E+00-2.67273479E+00 5.59014665E-01-7.76437073E-03 -23 21-1.54791321E-01 8.87375178E-02-3.25255837E-03 9.63763313E-03 8.10383419E-01 +23 21-1.54791321E-01 8.87375178E-02-3.25255836E-03 9.63763313E-03 8.10383419E-01 23 22-8.53263242E-01-6.46738115E-02-3.23249105E-01-3.87482842E-03 9.08047361E-02 -23 23-7.11260120E-02-1.21733035E-02-5.39246739E-02-3.94394480E-01 1.56978975E-01 -23 24-2.14567864E-01 1.45469483E-01-6.38948782E-02-9.60592548E-02 2.34376458E-01 +23 23-7.11260120E-02-1.21733035E-02-5.39246738E-02-3.94394480E-01 1.56978975E-01 +23 24-2.14567864E-01 1.45469483E-01-6.38948782E-02-9.60592548E-02 2.34376459E-01 23 25-4.89919304E-01-2.26837245E-02-1.53131872E-01 2.04373881E-01 2.26627773E-01 -23 26 4.87402156E-01 6.57388272E-01 1.11621252E-01-2.95470473E-03 1.25579721E-01 +23 26 4.87402157E-01 6.57388272E-01 1.11621252E-01-2.95470473E-03 1.25579721E-01 23 27 1.36131103E-01 6.73611042E-02 4.40658937E-02 -24 1 8.36280154E-03-1.96782889E-01 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1.07259262E-02-4.58344279E-01 +28 3 1.50406584E-01-5.49677470E-02 1.90638446E-02 1.07259263E-02-4.58344279E-01 28 4-7.05536504E-01 3.72042208E-01-3.97366701E-01-3.56128830E-03-1.04158761E-01 28 5 1.91981678E-02 2.03045756E-02 1.96894346E-03 2.08097537E-01-4.91261279E-01 28 6 1.72976374E-01-2.07823638E-01 5.59649844E-03 1.49660403E-01-1.00857841E-01 @@ -3628,13 +3628,13 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 28 8-7.39088595E-02-9.88186024E-02-1.40916088E+00-1.19605467E-01 1.77792617E-02 28 9 6.11956397E-02 5.04461929E+00 1.47939869E+00-1.58620880E-02 6.95905455E-02 28 10-7.03678497E-03-4.47998628E-02-6.12741872E-02 7.05406317E-02-3.16483633E-03 -28 11 8.25320549E-02-8.57601280E-02-2.31238345E+00 5.97744191E-01 6.51091277E-03 -28 12-7.38374985E-03-1.34381501E-01-1.38307376E-02 5.60623993E-03 1.16798613E-01 +28 11 8.25320551E-02-8.57601281E-02-2.31238345E+00 5.97744191E-01 6.51091277E-03 +28 12-7.38374983E-03-1.34381501E-01-1.38307376E-02 5.60623993E-03 1.16798613E-01 28 13 3.07044176E+00-6.65753913E-01 9.17409700E-01 6.31405519E-03-2.05143359E-01 -28 14 8.83702509E-04-4.93799561E-02 1.44455818E-02 4.05468720E-01 5.41938421E-03 +28 14 8.83702510E-04-4.93799561E-02 1.44455818E-02 4.05468720E-01 5.41938421E-03 28 15 2.25111460E-01-7.98259514E-02-1.08136918E-02 4.49310730E-01 2.64562225E-02 28 16-9.85096268E-03-9.09402075E-02-1.00277014E+00-4.23982301E-01 1.10484197E-01 -28 17 4.87273106E-01 1.40049911E-02-2.47300881E-01 2.92652880E-03-2.33232331E-01 +28 17 4.87273106E-01 1.40049911E-02-2.47300881E-01 2.92652881E-03-2.33232331E-01 28 18 9.49313052E-02 3.41945859E-01 1.40793289E-01 6.01241753E-01-2.04973715E-01 28 19 1.24272066E-02 1.23074940E-01-3.86681282E-02-3.73238142E-02 1.69213939E-02 28 20-2.07744564E+00-4.69497813E-01-7.88040587E-01 1.80725608E-01 3.88703504E-02 @@ -3653,8 +3653,8 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 29 6-1.32944666E-01 3.85787957E-01-2.61878182E-02-3.18883037E-01 7.18542899E-03 29 7 2.01289865E-02-2.41937548E-04 3.27453005E+00-9.82492125E-01-1.47845139E+00 29 8 3.16305507E-01-7.99146513E-03-1.15379770E-01-1.26452897E-02 1.53046708E-02 -29 9 4.48671692E-02 2.82627512E-01-2.56658252E-02 4.07928884E-03 8.68070001E-02 -29 10 3.71113579E-02 4.46498271E-01 4.59106508E-02 1.44452734E-01-3.98892402E-02 +29 9 4.48671692E-02 2.82627512E-01-2.56658252E-02 4.07928885E-03 8.68070001E-02 +29 10 3.71113579E-02 4.46498271E-01 4.59106509E-02 1.44452734E-01-3.98892402E-02 29 11-3.72029434E+00-8.92014811E-01-3.63902386E+00 9.71209483E-01-4.34469855E-02 29 12-4.80596811E-01-2.82129801E-02 1.39171892E-01-4.36102705E-02 4.31890265E+00 29 13 2.10207892E+00-1.57815189E+00 1.05603732E+00-1.28740358E-02 1.21062922E+00 @@ -3667,33 +3667,33 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 29 20 8.51714705E-01-1.30190131E+00-2.64726908E+00 6.15596559E-01-6.44360986E-03 29 21 6.65403658E-02 7.13146272E-02-4.67259917E-02-8.60144760E-02-9.11507785E-02 29 22 1.76346206E-01-2.23052648E-01-8.05707606E-01-1.14018216E-02 4.96394159E-01 -29 23-6.85563180E-02-4.28173227E-02 1.02018970E-01-7.23700255E-01 3.49883228E-01 +29 23-6.85563180E-02-4.28173227E-02 1.02018970E-01-7.23700256E-01 3.49883228E-01 29 24 2.28148570E-01-4.37605109E-01 5.42988417E-01-1.21014251E-02 1.50543122E-01 29 25 5.38152135E-01-1.86214766E-01-4.06716976E-01-1.40666938E-01-3.40087048E-01 29 26 8.75913046E-02 4.05195553E-01 4.98344246E-03-1.13550365E-01-4.21159148E-02 -29 27-1.77164876E-02-1.76535207E-02-5.32876008E-02 +29 27-1.77164876E-02-1.76535208E-02-5.32876008E-02 30 1 7.12478059E-02 9.46519120E-01-5.63224516E-02 8.17687826E-02-4.69116773E-02 -30 2-8.85487753E+00 2.59409848E+00-4.59412951E+00 2.11659933E+00-7.07508742E-02 +30 2-8.85487753E+00 2.59409848E+00-4.59412951E+00 2.11659932E+00-7.07508742E-02 30 3-8.76978391E-01-3.48152332E-02 5.95206134E-02-1.38348595E-02 8.70047834E+00 30 4 2.56644375E+00-4.10128708E+00 1.99905047E+00-7.70375021E-02-1.02498395E+00 30 5 6.54192160E-02 3.00701708E-02-1.44805889E-03 9.35059954E+00-5.87403732E+00 30 6-5.26383306E-01-1.02432273E+00 7.40972392E-02 9.97396466E-01-8.28991387E-02 -30 7-4.04244868E-02-1.01855641E-02-9.04653321E+00 2.94172481E+00 4.93390935E+00 -30 8-1.12620828E+00-1.76307496E-03-3.87001251E-02 2.22495323E-02-1.19233637E-02 +30 7-4.04244868E-02-1.01855640E-02-9.04653321E+00 2.94172481E+00 4.93390935E+00 +30 8-1.12620828E+00-1.76307496E-03-3.87001250E-02 2.22495323E-02-1.19233637E-02 30 9-4.28712878E-02 3.09743611E-01 1.83897693E-01-6.62699142E-02-2.52233083E-01 -30 10-6.62754577E-02-6.95543540E-01-5.83667682E-02-6.03568342E-02 4.83128749E-03 +30 10-6.62754577E-02-6.95543540E-01-5.83667682E-02-6.03568342E-02 4.83128747E-03 30 11 7.96312204E+00 2.50172712E+00 4.06651317E+00-7.95592957E-01 7.39060706E-02 -30 12 6.21336588E-01 9.95400374E-02 5.03127089E-02-3.45753230E-02-8.39378195E+00 +30 12 6.21336588E-01 9.95400374E-02 5.03127089E-02-3.45753231E-02-8.39378195E+00 30 13-4.06585547E+00-6.82546552E-01-6.37170070E-01-8.04045326E-03 6.07116100E-01 -30 14-6.25961978E-03 5.83129285E-02-3.24759400E-02-1.46201427E+00 3.65958746E-01 -30 15-3.49173002E-01 2.44367185E-01-1.12744726E-02 6.38803089E-01-9.34224110E-02 +30 14-6.25961979E-03 5.83129285E-02-3.24759400E-02-1.46201427E+00 3.65958746E-01 +30 15-3.49173003E-01 2.44367185E-01-1.12744726E-02 6.38803089E-01-9.34224110E-02 30 16-3.44951001E-02-8.61295815E-02-1.58683248E+00 3.85646726E-01 1.47781909E-01 30 17 4.47445482E-01-4.10084904E-03 5.09644514E-01 7.17176346E-02 3.66409659E-02 30 18 1.17709804E-02-1.19772592E+00-4.52570530E-01 1.96825482E-01-1.89418265E-01 30 19 1.53159984E-02 4.48841391E-01 1.54836870E-02 7.98531045E-02-8.61689242E-03 -30 20 2.08357538E+00-3.59317495E-01-6.35515610E-01 8.06300480E-02 2.18138549E-02 +30 20 2.08357538E+00-3.59317495E-01-6.35515611E-01 8.06300480E-02 2.18138549E-02 30 21 3.64972280E-02-1.28003945E-01 3.11148735E-02 1.02009517E-01-8.67932131E-02 -30 22-2.34859970E-02 3.40533195E-01 1.32499242E+00 1.63374128E-02-7.42097169E-01 +30 22-2.34859971E-02 3.40533195E-01 1.32499242E+00 1.63374128E-02-7.42097169E-01 30 23-3.79513565E-02-4.80292352E-02-1.41059625E-01 1.05699534E+00-1.68821414E-01 30 24 2.45017398E-01 4.74046116E-01 1.78007116E-01-6.00142992E-02-4.25912655E-01 30 25-1.22664478E+00 3.35774072E-01 1.10191479E+00 4.27902440E-01 1.32616200E+00 @@ -3703,34 +3703,34 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 31 2 4.42798778E+00-1.45342468E+00 2.41644213E+00-1.08717301E+00 4.09178930E-02 31 3 5.21749065E-01 2.42976811E-03-2.25130580E-02 4.23496501E-02-4.49730954E+00 31 4-1.12259199E+00 2.01424089E+00-1.04925629E+00 3.75329394E-02 4.55199013E-01 -31 5-6.96454392E-03 8.80227856E-04 2.55725809E-03-4.68611544E+00 2.90423365E+00 +31 5-6.96454392E-03 8.80227854E-04 2.55725809E-03-4.68611544E+00 2.90423365E+00 31 6 1.78614466E-01 5.01934703E-01-4.10403097E-02-5.29365328E-01 5.20415156E-02 31 7 2.62141016E-02-7.78133409E-03 4.56851938E+00-1.48559856E+00-2.52256917E+00 31 8 6.42426005E-01 1.54260803E-02 1.54965724E-01 6.25584948E-02-2.47974753E-02 31 9-8.18317123E-02 1.18024767E-01 1.72591436E-01-6.33492586E-02-3.09077936E-01 -31 10 4.34651330E-02 5.15950963E-01 9.51591875E-03 7.97636223E-02-5.27755606E-03 +31 10 4.34651330E-02 5.15950963E-01 9.51591876E-03 7.97636223E-02-5.27755605E-03 31 11-4.46450370E+00-9.99130492E-01-2.51479822E+00 5.65931990E-01-3.61944980E-02 -31 12-3.87862606E-01-6.19797326E-02-1.33236756E-02-1.23025217E-01 5.51261502E+00 -31 13 1.57422517E+00-1.44082986E-02 3.34754656E-01 7.87872705E-04 2.35286186E-02 -31 14 8.58226742E-04-1.53896196E-02-7.61163356E-03-1.16912165E-01 2.19277042E-02 -31 15 8.63292309E-03 2.51587999E-02-1.72776859E-02 1.79512977E+00-3.21999771E-02 +31 12-3.87862606E-01-6.19797327E-02-1.33236756E-02-1.23025217E-01 5.51261502E+00 +31 13 1.57422517E+00-1.44082984E-02 3.34754656E-01 7.87872706E-04 2.35286186E-02 +31 14 8.58226751E-04-1.53896196E-02-7.61163356E-03-1.16912165E-01 2.19277041E-02 +31 15 8.63292312E-03 2.51587998E-02-1.72776859E-02 1.79512977E+00-3.21999771E-02 31 16-5.84855248E-02-1.94514173E-01-4.58514987E+00 4.50582649E-01 4.36482049E-01 31 17 1.52926634E+00-1.19771351E-03 1.35672540E-01 1.77366784E-02 1.49029235E-02 -31 18 5.44313941E-02-2.35521109E-01-1.04291618E-01 1.58061510E-02-1.23979284E-01 -31 19-2.44976444E-03 2.84707821E-03-7.54987016E-02-9.80048791E-03 8.52712986E-03 -31 20-5.19846260E-01-1.05200426E-01-3.25328070E-01 6.90369439E-02 2.66442498E-02 +31 18 5.44313941E-02-2.35521109E-01-1.04291618E-01 1.58061509E-02-1.23979284E-01 +31 19-2.44976444E-03 2.84707820E-03-7.54987016E-02-9.80048791E-03 8.52712986E-03 +31 20-5.19846259E-01-1.05200426E-01-3.25328070E-01 6.90369438E-02 2.66442498E-02 31 21 2.94624539E-01 4.43625827E-02 7.83268236E-02 2.32714468E-01 1.84436602E+00 -31 22 8.22438188E-01 6.30057784E-01 2.50516070E+00 3.53664283E-03 6.83169939E-02 -31 23 3.02804757E-01-1.24525808E-02-2.90636611E-02 9.59508665E-02-1.25300861E+00 -31 24 7.70912931E-03-1.14201565E-01 5.30759373E-02-1.07466451E-02 2.17892851E-01 -31 25 7.04754093E-01-1.03549442E-01-5.07625220E-01-1.99988453E-01-6.39104951E-01 +31 22 8.22438188E-01 6.30057784E-01 2.50516070E+00 3.53664283E-03 6.83169940E-02 +31 23 3.02804757E-01-1.24525808E-02-2.90636611E-02 9.59508664E-02-1.25300861E+00 +31 24 7.70912928E-03-1.14201565E-01 5.30759373E-02-1.07466451E-02 2.17892851E-01 +31 25 7.04754092E-01-1.03549442E-01-5.07625220E-01-1.99988453E-01-6.39104951E-01 31 26 2.03498045E-01 6.91697049E-01 3.85470290E-02 3.65517461E-03 8.33794469E-02 31 27 4.75158325E-02 3.05953290E-02 7.18503059E-04 32 1-4.36686358E-02-3.39734833E-01-2.22367923E-01-8.45246124E-02-1.91745581E-02 32 2 7.59564018E+00-2.31749746E+00 3.04151073E+00-1.51863006E+00 3.86136611E-02 -32 3 4.59755864E-01-4.87950362E-05 3.98298676E-02-1.00438829E-02-5.88389597E+00 +32 3 4.59755864E-01-4.87950422E-05 3.98298676E-02-1.00438829E-02-5.88389597E+00 32 4-2.08168511E+00 3.05866695E+00-1.46957062E+00 4.27635952E-02 4.55302504E-01 -32 5-6.45742441E-03 6.65295013E-02-2.69181810E-02-5.42365767E+00 3.10424392E+00 +32 5-6.45742442E-03 6.65295013E-02-2.69181810E-02-5.42365767E+00 3.10424392E+00 32 6 2.23977422E-01 5.68105598E-01-3.55227107E-02-3.34937573E-01-7.52710499E-02 32 7-1.22296404E-02-1.35832240E-02 5.27118043E+00-1.40329541E+00-2.45810438E+00 32 8 5.67832907E-01-1.02415401E-02-5.79249023E-02 1.79745090E-02-3.34279367E-03 @@ -3738,47 +3738,47 @@ E(RHF)= -644.6612036621, E(NUC)= 782.6612221314, 13 ITERS 32 10 3.35480610E-02 3.04316058E-01 2.64817138E-01 1.54476940E-01 1.48230879E-02 32 11-4.60405847E+00-5.98259912E+00-4.41943002E+00 2.50550855E-01-3.19909708E-02 32 12-6.53896967E-01-8.46309862E-02 6.69273369E-02 4.76388483E-02 3.61111201E+00 -32 13 6.45264924E+00 1.11655114E+00 6.85126874E-01-5.16686049E-03 1.21433134E+00 +32 13 6.45264924E+00 1.11655114E+00 6.85126874E-01-5.16686049E-03 1.21433135E+00 32 14-7.66981351E-02 7.58197625E-02-5.19559211E-02-3.54664723E+00 3.66193071E-01 32 15-9.21968914E-01 4.39024289E-01-1.25671159E-03-8.24781172E-02-1.80497100E-02 -32 16 2.19154879E-02 5.53275756E-03 3.40870380E-02 6.37421231E-02-5.92650777E-02 +32 16 2.19154879E-02 5.53275756E-03 3.40870378E-02 6.37421231E-02-5.92650777E-02 32 17-9.84393995E-02-3.25278729E-03-1.03814800E+00-1.13314453E-01 3.72611897E-02 32 18-4.56930541E-02 3.15833836E+00 9.49431823E-01 1.13001054E-01 2.45924204E-01 32 19 4.05312838E-02 1.37683657E-01 8.76245228E-02-2.08281514E-01 1.07674271E-01 -32 20-2.75295510E+00 2.54333086E+00-2.83806897E+00 1.57957805E+00-1.95805589E-03 +32 20-2.75295510E+00 2.54333086E+00-2.83806898E+00 1.57957805E+00-1.95805589E-03 32 21-1.50255084E-01-1.23976703E-01 1.53473074E-02 2.71680337E-02-1.26779736E-01 -32 22 4.11597874E-01 4.20847260E-02 2.64095640E-01-6.39032779E-03-1.24915307E+00 +32 22 4.11597874E-01 4.20847259E-02 2.64095640E-01-6.39032779E-03-1.24915307E+00 32 23-1.27025937E-01 1.50076164E-02 2.01343658E-02 4.19087589E+00 1.27713405E+00 -32 24-9.70388868E-02 3.17868022E-01-3.24050179E-01-5.46291007E-02 2.07196214E-01 -32 25 7.89540630E-01-2.99971682E-01-9.24566384E-01-1.51993900E-01-6.64211807E-01 +32 24-9.70388869E-02 3.17868021E-01-3.24050179E-01-5.46291007E-02 2.07196214E-01 +32 25 7.89540629E-01-2.99971682E-01-9.24566384E-01-1.51993900E-01-6.64211807E-01 32 26 1.30351557E-01 5.47011049E-01-5.38953365E-02 3.34478139E-02 4.77278667E-03 32 27 2.59720714E-02-5.37193508E-02 2.39026321E-03 33 1-2.54479442E-02-2.97914438E-01-2.02072432E-02 1.01552234E-01-3.41668032E-02 -33 2 2.70473764E+00-6.30146880E-01 2.16631455E+00-9.29247668E-01 3.70527932E-02 +33 2 2.70473765E+00-6.30146881E-01 2.16631455E+00-9.29247668E-01 3.70527932E-02 33 3 4.68596151E-01 4.55993274E-02 5.27654056E-02-6.39512403E-03-5.12581292E+00 33 4-2.79207908E+00 2.87592232E+00-1.53285728E+00 2.40528025E-02 2.42694369E-01 -33 5-4.72453243E-03 2.36426158E-03-2.59741029E-03-3.49067392E+00 1.88260293E+00 -33 6 2.50270994E-01 3.25978056E-01-2.92022971E-02-2.35068942E-01-1.47255627E-01 +33 5-4.72453244E-03 2.36426159E-03-2.59741029E-03-3.49067392E+00 1.88260293E+00 +33 6 2.50270994E-01 3.25978057E-01-2.92022971E-02-2.35068942E-01-1.47255627E-01 33 7 7.11179134E-03-2.87978122E-02 4.58242540E+00-1.43415396E+00-1.84317612E+00 -33 8 3.20689356E-01-7.68580084E-03-4.03578476E-02 1.56160288E-02 8.57428155E-03 -33 9 2.92916522E-03 1.78548423E-01 8.83941981E-02-8.23302679E-02-5.22082372E-02 -33 10 3.56411194E-02 3.61829338E-01-4.29390426E-02 2.64607800E-01-1.07871645E-01 -33 11-5.49629286E+00 3.72221642E-01-6.79481991E+00 2.48979075E+00-5.75491598E-02 +33 8 3.20689357E-01-7.68580085E-03-4.03578477E-02 1.56160288E-02 8.57428155E-03 +33 9 2.92916522E-03 1.78548423E-01 8.83941982E-02-8.23302679E-02-5.22082372E-02 +33 10 3.56411194E-02 3.61829338E-01-4.29390425E-02 2.64607800E-01-1.07871645E-01 +33 11-5.49629286E+00 3.72221641E-01-6.79481991E+00 2.48979075E+00-5.75491598E-02 33 12-8.62188211E-01-2.69585277E-02-6.21445584E-02 7.57503439E-02 7.59671499E+00 33 13 6.95827834E+00-1.49525347E+00 1.69562171E+00 1.71346346E-03-1.00429821E+00 -33 14 9.32910255E-03-7.04701199E-02 3.05019719E-02 3.24378460E+00-3.17778387E-02 -33 15 1.05020737E+00-3.77421343E-01-3.32867105E-03-2.12712298E-01-5.27044946E-03 +33 14 9.32910254E-03-7.04701199E-02 3.05019719E-02 3.24378460E+00-3.17778386E-02 +33 15 1.05020737E+00-3.77421342E-01-3.32867105E-03-2.12712298E-01-5.27044947E-03 33 16-1.36830395E-02 8.33529866E-03 5.59772817E-01 5.68262884E-02-5.86782073E-02 -33 17-2.57998650E-01 7.79900886E-04 1.04121244E+00 1.83983185E-01 2.08172654E-02 +33 17-2.57998650E-01 7.79900885E-04 1.04121244E+00 1.83983185E-01 2.08172654E-02 33 18 3.11759903E-02-3.08127631E+00-1.14005681E+00-7.92699529E-02-2.62313789E-01 -33 19-9.67198595E-03-1.12753282E-01-2.01269043E-01-4.65311047E-02-4.31641816E-02 +33 19-9.67198594E-03-1.12753282E-01-2.01269043E-01-4.65311047E-02-4.31641816E-02 33 20-2.84809196E+00-3.93883522E+00 1.79275929E-01-1.09712255E+00 2.63379307E-03 -33 21-1.61648608E-01-1.28772946E-01-5.22985879E-03 6.51884376E-02-4.51297721E-01 -33 22-8.27042946E-02 6.85821829E-02-5.04665292E-02-3.00454415E-03-1.41751177E+00 -33 23-1.83867600E-01 7.42970986E-03-4.80470423E-02 4.35395710E+00 1.32882454E+00 +33 21-1.61648609E-01-1.28772946E-01-5.22985879E-03 6.51884376E-02-4.51297721E-01 +33 22-8.27042945E-02 6.85821829E-02-5.04665291E-02-3.00454416E-03-1.41751177E+00 +33 23-1.83867600E-01 7.42970987E-03-4.80470423E-02 4.35395710E+00 1.32882454E+00 33 24 1.60254952E-01 4.86508103E-01 2.55041146E-01-1.97039626E-01 2.05724256E-01 33 25 5.87302159E-01-3.79156048E-01-1.03060385E+00-7.35722213E-02-4.01343467E-01 -33 26 8.48893918E-02 4.24981939E-01-2.29374623E-02-6.79635299E-02 5.77447196E-03 +33 26 8.48893918E-02 4.24981939E-01-2.29374623E-02-6.79635299E-02 5.77447195E-03 33 27 2.69791099E-02-3.43111922E-02 2.88707393E-02 $END POPULATION ANALYSIS @@ -3807,300 +3807,300 @@ HYDROGEN 0.79866 0.20134 0.85595 0.14405 DIPOLE -0.446878 1.592141 -2.306015 $GRAD E= -644.6612036621 GMAX= 0.0426007 GRMS= 0.0127257 -CARBON 6. -7.5246673430E-03 -7.2710252333E-03 9.2124449697E-04 -CARBON 6. 2.4401104498E-04 4.1721628908E-03 -2.6681752607E-03 -CARBON 6. -1.3520989703E-03 6.5166277224E-03 -2.7302063995E-03 -CARBON 6. 1.1374976073E-03 2.3360856591E-04 2.1326405839E-04 -CARBON 6. 7.9942872847E-03 -1.8206342658E-03 -1.0073268361E-02 -CARBON 6. -7.2087331939E-03 1.0203857491E-03 -1.3672573691E-03 -CARBON 6. -2.4792176700E-02 -7.3903552837E-03 1.8826744067E-02 -OXYGEN 8. 9.5598358548E-05 -5.3583367680E-03 2.1072215991E-03 -OXYGEN 8. -4.2628707397E-03 1.0840467597E-02 3.8608045688E-02 -OXYGEN 8. 1.7700742008E-03 3.8423430881E-02 -1.5735705313E-02 -CARBON 6. -1.3183287707E-02 -2.0218648090E-02 3.7369719369E-03 -CARBON 6. 3.1108695253E-02 -4.1766063713E-04 -9.0201550323E-03 -OXYGEN 8. -1.1228499216E-02 -1.2078182037E-02 -4.2600674578E-02 +CARBON 6. -7.5246673432E-03 -7.2710252331E-03 9.2124449704E-04 +CARBON 6. 2.4401104521E-04 4.1721628910E-03 -2.6681752603E-03 +CARBON 6. -1.3520989696E-03 6.5166277220E-03 -2.7302063996E-03 +CARBON 6. 1.1374976073E-03 2.3360856606E-04 2.1326405847E-04 +CARBON 6. 7.9942872833E-03 -1.8206342658E-03 -1.0073268361E-02 +CARBON 6. -7.2087331943E-03 1.0203857489E-03 -1.3672573692E-03 +CARBON 6. -2.4792176699E-02 -7.3903552827E-03 1.8826744067E-02 +OXYGEN 8. 9.5598354246E-05 -5.3583367680E-03 2.1072216028E-03 +OXYGEN 8. -4.2628707401E-03 1.0840467595E-02 3.8608045688E-02 +OXYGEN 8. 1.7700741933E-03 3.8423430881E-02 -1.5735705313E-02 +CARBON 6. -1.3183287707E-02 -2.0218648089E-02 3.7369719364E-03 +CARBON 6. 3.1108695253E-02 -4.1766063808E-04 -9.0201550319E-03 +OXYGEN 8. -1.1228499217E-02 -1.2078182038E-02 -4.2600674576E-02 HYDROGEN 1. 1.3073644702E-02 -2.0751106094E-02 1.1070276528E-02 HYDROGEN 1. 1.0943651586E-02 -8.2016857896E-03 5.1678292674E-03 HYDROGEN 1. -2.3192550762E-03 1.1355602682E-02 -4.3637031936E-03 HYDROGEN 1. 1.1343120477E-02 1.3995307731E-03 1.9326539421E-03 -HYDROGEN 1. 6.0377272157E-03 9.0966193575E-03 -1.7346658755E-03 -HYDROGEN 1. -3.3080387152E-03 -9.4478735764E-03 1.8999433193E-03 -HYDROGEN 1. -7.0049974956E-03 1.2888625812E-03 8.0130966785E-03 -HYDROGEN 1. -1.5636825716E-03 8.6082089777E-03 -2.2034802038E-03 +HYDROGEN 1. 6.0377272157E-03 9.0966193574E-03 -1.7346658756E-03 +HYDROGEN 1. -3.3080387151E-03 -9.4478735764E-03 1.8999433193E-03 +HYDROGEN 1. -7.0049974956E-03 1.2888625811E-03 8.0130966785E-03 +HYDROGEN 1. -1.5636825715E-03 8.6082089777E-03 -2.2034802038E-03 $END -------------------- DATA FROM NSERCH= 1 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0944616301 -0.1981015436 0.3172724753 - CARBON 6.0 0.7406046858 2.0251731704 -0.5991628507 + CARBON 6.0 2.0944616301 -0.1981015437 0.3172724753 + CARBON 6.0 0.7406046858 2.0251731704 -0.5991628506 CARBON 6.0 2.7932721325 0.9594929853 0.0388830360 - CARBON 6.0 2.1125602744 2.0742097239 -0.4239489837 - CARBON 6.0 -3.6635804242 1.0341372212 -0.0668547388 - CARBON 6.0 0.7139738816 -0.2664174439 0.1446564689 + CARBON 6.0 2.1125602743 2.0742097239 -0.4239489837 + CARBON 6.0 -3.6635804242 1.0341372213 -0.0668547388 + CARBON 6.0 0.7139738815 -0.2664174440 0.1446564689 CARBON 6.0 0.0475412195 0.8691318323 -0.3041424181 - OXYGEN 8.0 0.7001532915 -2.5201320767 0.8881961941 - OXYGEN 8.0 -1.9389132736 1.4072290792 1.5648195696 - OXYGEN 8.0 -1.2519484845 -1.6747704162 0.2312155839 - CARBON 6.0 0.0852875341 -1.5661221899 0.4567677478 - CARBON 6.0 -2.2670009065 1.1373793250 0.4530322112 + OXYGEN 8.0 0.7001532916 -2.5201320768 0.8881961941 + OXYGEN 8.0 -1.9389132736 1.4072290793 1.5648195696 + OXYGEN 8.0 -1.2519484845 -1.6747704163 0.2312155839 + CARBON 6.0 0.0852875342 -1.5661221899 0.4567677478 + CARBON 6.0 -2.2670009065 1.1373793251 0.4530322112 OXYGEN 8.0 -1.3406587922 0.8853357275 -0.5340155129 - HYDROGEN 1.0 -1.5671299089 -2.5452699982 0.4606883919 + HYDROGEN 1.0 -1.5671299088 -2.5452699983 0.4606883919 HYDROGEN 1.0 2.6162883226 -1.0627156778 0.6713595445 HYDROGEN 1.0 0.2054039579 2.8799058467 -0.9579660684 - HYDROGEN 1.0 3.8549040233 0.9910295483 0.1805440191 - HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641704 - HYDROGEN 1.0 -3.8324665191 0.0414338371 -0.4590307606 - HYDROGEN 1.0 -4.3576646834 1.2176350700 0.7395227093 - HYDROGEN 1.0 -3.8264112700 1.7688698142 -0.8439460244 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:01:25 2014 + HYDROGEN 1.0 3.8549040232 0.9910295483 0.1805440191 + HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641703 + HYDROGEN 1.0 -3.8324665192 0.0414338372 -0.4590307606 + HYDROGEN 1.0 -4.3576646835 1.2176350702 0.7395227093 + HYDROGEN 1.0 -3.8264112700 1.7688698143 -0.8439460245 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:06:25 2014 C9H8O4 -E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS +E(RHF)= -644.6733667551, E(NUC)= 781.4176084454, 9 ITERS $VEC 1 1 1.31202478E-06-8.22864154E-05 1.99126339E-04 1.94155989E-04-3.55336981E-05 1 2-4.00288271E-03 7.06106070E-04-1.00448510E-03 3.99288175E-04-6.54734473E-06 1 3-5.85308870E-05 5.62531672E-05 4.04806550E-05-6.16827184E-06 8.29272636E-04 1 4-1.12702389E-03-2.87901920E-04-3.65471085E-05-2.52635835E-05-2.07443453E-04 - 1 5 1.56369866E-05-3.32718284E-05 1.45048923E-05 2.06553064E-03-1.17909910E-03 + 1 5 1.56369866E-05-3.32718285E-05 1.45048923E-05 2.06553064E-03-1.17909910E-03 1 6-3.20738943E-04-5.47245340E-05 1.72650054E-06 2.17077745E-05-5.52620422E-05 - 1 7 2.03679910E-05-1.13365619E-05-7.81122960E-05-1.32428962E-04 5.61143334E-04 - 1 8-2.20481898E-04 8.07698747E-07 5.22843703E-06 7.61973474E-06 1.29334900E-06 - 1 9 5.36850680E-06-4.39919934E-05-1.11808820E-04-1.11938570E-05-1.62833227E-06 + 1 7 2.03679910E-05-1.13365619E-05-7.81122961E-05-1.32428962E-04 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2.60325717E-04-2.36646039E-04-4.17725588E-07-3.38253065E-05 9.87639923E-03 - 9 4 3.47407493E-03-2.98587723E-03 1.47846388E-03 4.34569520E-02-3.21429019E-05 - 9 5 1.36644312E-04-1.45358618E-04 6.66149235E-05 9.56797312E-03-4.74775612E-03 + 9 4 3.47407493E-03-2.98587723E-03 1.47846388E-03 4.34569520E-02-3.21429018E-05 + 9 5 1.36644312E-04-1.45358618E-04 6.66149235E-05 9.56797312E-03-4.74775611E-03 9 6 1.62584914E-03-1.20880145E-03 9.93608390E-01 2.53315653E-02-2.62692489E-04 9 7-3.47387784E-04 6.98045799E-05-2.16467606E-02 2.86943659E-03 5.03416316E-03 - 9 8-1.25588191E-03-8.48039623E-06-1.73706252E-05-7.84556140E-06 4.89494637E-06 - 9 9 1.37332478E-07 7.49546170E-06 1.72585599E-06-1.33258438E-05 8.79859814E-07 - 9 10 5.91618776E-04-1.90762683E-04-8.57553602E-05-1.06644452E-04 2.33597582E-05 + 9 8-1.25588191E-03-8.48039651E-06-1.73706252E-05-7.84556139E-06 4.89494637E-06 + 9 9 1.37332479E-07 7.49546174E-06 1.72585601E-06-1.33258438E-05 8.79859824E-07 + 9 10 5.91618778E-04-1.90762683E-04-8.57553602E-05-1.06644452E-04 2.33597582E-05 9 11 2.34737458E-03 2.12712682E-03 2.25544593E-03-4.27409746E-04-4.38021982E-04 9 12 2.66363322E-05-6.23979659E-05-7.16136311E-05 1.14276499E-05-4.24800493E-03 9 13-2.11034974E-03-1.12579691E-03 1.23757532E-04-1.40831509E-06-1.81944513E-05 - 9 14 1.18955249E-05 9.98262286E-06-1.12157010E-06 1.39791903E-04-8.51815372E-05 + 9 14 1.18955249E-05 9.98262286E-06-1.12157010E-06 1.39791903E-04-8.51815371E-05 9 15-4.70549495E-05-2.89796351E-06-6.13206688E-07-9.98807501E-06-2.11528801E-06 9 16-7.18097279E-06-1.89657280E-06 6.32320594E-05-1.21780186E-05 2.15926900E-05 9 17-1.00591129E-05 1.32918505E-06 1.90267444E-05-7.05767786E-06 4.24292552E-06 9 18-1.28695347E-06-1.58001273E-04-2.96595978E-05-6.15047857E-05 7.03113438E-06 - 9 19-9.14425116E-06-4.13684103E-05 1.39601318E-05 3.84773170E-05-9.83327312E-06 - 9 20 1.42686143E-03 7.67215007E-05 7.76528609E-04-2.25793144E-04 6.50800537E-06 + 9 19-9.14425118E-06-4.13684103E-05 1.39601318E-05 3.84773170E-05-9.83327311E-06 + 9 20 1.42686143E-03 7.67215006E-05 7.76528609E-04-2.25793144E-04 6.50800538E-06 9 21-1.95117442E-05-1.86235411E-05-2.04790392E-05-2.76635610E-06 1.86803191E-05 - 9 22-3.86216887E-06-2.76318255E-05-9.75951546E-05-3.32363271E-06-4.74864221E-05 + 9 22-3.86216883E-06-2.76318255E-05-9.75951546E-05-3.32363271E-06-4.74864221E-05 9 23-2.20402006E-05-2.53714346E-05 5.90549723E-06-1.18499069E-04 1.90062855E-04 9 24 2.44915569E-04-7.12206985E-05 1.09395499E-06 3.28287428E-05-4.95135313E-05 - 9 25-3.86567608E-04-3.55534302E-05 1.02099684E-03-2.29380001E-06 1.12282499E-03 + 9 25-3.86567608E-04-3.55534302E-05 1.02099684E-03-2.29380002E-06 1.12282499E-03 9 26-3.96859357E-04 9.87723405E-04-6.77894013E-06-5.78223280E-06-2.39779119E-06 - 9 27 9.86400482E-06 3.78922740E-06-1.46478351E-05 + 9 27 9.86400482E-06 3.78922739E-06-1.46478351E-05 10 1 9.93553362E-01 2.54942960E-02-3.98817415E-04 3.84277438E-04-1.95897048E-04 10 2-2.24984827E-02 3.36184550E-03-5.12375616E-03 2.14714124E-03-2.25454386E-03 10 3-3.27554324E-04-4.90654177E-05 4.70736527E-05-2.18723698E-05 3.35430953E-03 @@ -4108,49 +4108,49 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 10 5 1.29774755E-04 1.28445769E-04-2.40653769E-05 9.46563161E-03-4.88506680E-03 10 6-1.92423720E-03-6.72046850E-05-1.18912062E-02-2.28493333E-04-8.32429389E-05 10 7 1.24684731E-04-5.32694219E-05-4.21954297E-03 1.25703013E-03 1.91028619E-03 -10 8-4.49882643E-04-1.02694329E-05-1.82193918E-05-9.11732227E-06-3.15725049E-06 -10 9 3.80236270E-06-4.36710958E-06 6.76451822E-06 1.02461084E-05-2.89052717E-05 +10 8-4.49882643E-04-1.02694332E-05-1.82193918E-05-9.11732227E-06-3.15725049E-06 +10 9 3.80236270E-06-4.36710959E-06 6.76451821E-06 1.02461084E-05-2.89052717E-05 10 10-4.82913766E-02-2.36635016E-03-2.76725745E-04-1.08018623E-04-5.82065269E-06 10 11 1.13359145E-02 4.00235294E-03 4.48253057E-03-8.64174885E-04 4.94668819E-04 10 12 1.44626109E-04-4.21893213E-05 7.17191879E-05-3.40608864E-05-5.45328837E-03 10 13-2.47701627E-03 8.53384168E-04-5.64002202E-04 3.73835145E-06 9.54879129E-06 10 14 9.76753482E-06-1.47788024E-05 6.62884521E-06-1.97426016E-04-1.64676741E-04 -10 15-1.00488439E-04 5.45758677E-06-1.07416499E-06-1.83510224E-05-3.46277953E-06 +10 15-1.00488439E-04 5.45758676E-06-1.07416499E-06-1.83510224E-05-3.46277953E-06 10 16 5.62009877E-06-2.40628674E-06 8.73219696E-05 3.46505215E-06-2.47030826E-05 10 17-1.85588042E-05-9.51806058E-06-1.26885992E-04-1.88916233E-05-1.68101429E-05 10 18-1.22387583E-06 5.38367392E-04 2.95068879E-04 1.41221157E-04 2.22079128E-05 10 19 1.22464793E-04-1.36455286E-04 8.56182761E-06 7.83019614E-06 2.61372631E-06 -10 20 1.35964699E-03 8.25283553E-04 6.34510114E-04-5.47461808E-05 5.06312662E-06 +10 20 1.35964699E-03 8.25283553E-04 6.34510114E-04-5.47461808E-05 5.06312667E-06 10 21-2.18345019E-05-1.65764738E-05 1.25569760E-05-1.39869386E-05-3.29880704E-05 10 22-5.91159480E-05-1.88156905E-05-6.93734228E-05-3.93923729E-06-4.69660934E-05 -10 23-2.07258179E-05 1.61490269E-05-1.01703818E-05-1.31281479E-04 1.55741774E-04 +10 23-2.07258179E-05 1.61490269E-05-1.01703819E-05-1.31281479E-04 1.55741774E-04 10 24-1.75914367E-04 8.72342638E-05 5.39713344E-06 1.47329647E-04-3.83127437E-04 -10 25 8.01139029E-04 9.72271395E-05 6.45108346E-04 1.03881984E-05 1.16896246E-03 -10 26-2.51797539E-05-3.94746790E-04 1.09342339E-07-1.18247554E-05 3.22344264E-07 -10 27 1.81372712E-05-6.46834494E-06-1.57670913E-05 +10 25 8.01139029E-04 9.72271396E-05 6.45108346E-04 1.03881984E-05 1.16896246E-03 +10 26-2.51797539E-05-3.94746790E-04 1.09342341E-07-1.18247554E-05 3.22344265E-07 +10 27 1.81372712E-05-6.46834493E-06-1.57670913E-05 11 1 2.23439548E-03-2.04054670E-04 4.90870039E-05-3.43046762E-05 1.76258059E-05 11 2 3.37246741E-03-9.71769472E-04 1.98955378E-03-7.83984652E-04 9.94539706E-01 11 3 2.57288857E-02 2.17506071E-04-5.37885637E-04 2.15687059E-04-2.36596666E-02 11 4-3.32543378E-03 5.59406677E-03-2.33174464E-03-1.25119461E-02-1.43064630E-04 -11 5 5.72216198E-05-1.20278909E-04 4.85756686E-05-4.92464284E-03 2.70915961E-03 +11 5 5.72216199E-05-1.20278909E-04 4.85756686E-05-4.92464284E-03 2.70915961E-03 11 6-7.92721406E-05 4.06208763E-04-5.56365811E-02-2.56874774E-03 2.25183823E-04 -11 7 9.65805336E-05-1.35881662E-06 1.17354105E-02-4.32916431E-03-3.73504054E-03 -11 8 6.33863540E-04-4.07295087E-05-6.13760645E-05 2.48641348E-05 1.69474992E-06 -11 9 1.93433717E-06 6.89795466E-04 2.52040679E-04 2.10792318E-05 1.07186149E-04 +11 7 9.65805336E-05-1.35881661E-06 1.17354105E-02-4.32916431E-03-3.73504054E-03 +11 8 6.33863540E-04-4.07295075E-05-6.13760645E-05 2.48641348E-05 1.69474992E-06 +11 9 1.93433717E-06 6.89795466E-04 2.52040680E-04 2.10792318E-05 1.07186149E-04 11 10 4.17308397E-04 1.27896023E-04 1.89622445E-05-7.26161694E-05 3.26989257E-05 11 11-4.52185858E-03-6.77704304E-04-2.45722203E-03 6.97996816E-04-7.79816713E-03 11 12-1.33331016E-03-2.03439883E-04-2.17641249E-04 7.39930736E-05 1.17180699E-02 11 13 5.15430685E-03 2.12966185E-03-1.49450262E-04-3.00094939E-06-5.03234010E-05 -11 14 6.27249421E-07 7.61485709E-07 1.36664254E-07 3.07565445E-04-6.16261058E-05 -11 15 5.00559640E-05-3.07820202E-05 6.37938859E-06 1.05109064E-04 6.34859648E-06 -11 16-8.26979957E-06-9.06613164E-06-5.57624022E-04-9.83249815E-05 5.60341978E-05 -11 17 1.92408179E-04 3.83212728E-07-2.16454804E-05-1.49498465E-05-3.29263945E-05 +11 14 6.27249423E-07 7.61485706E-07 1.36664256E-07 3.07565445E-04-6.16261058E-05 +11 15 5.00559640E-05-3.07820202E-05 6.37938860E-06 1.05109064E-04 6.34859648E-06 +11 16-8.26979957E-06-9.06613164E-06-5.57624022E-04-9.83249815E-05 5.60341979E-05 +11 17 1.92408179E-04 3.83212727E-07-2.16454804E-05-1.49498465E-05-3.29263945E-05 11 18 1.29916829E-05-8.85137581E-05 2.46934901E-05 1.10050156E-04-4.64793464E-05 -11 19-1.74866012E-05-1.45358415E-04-3.14972351E-06-1.22768504E-05 6.11169527E-06 -11 20-4.33649829E-04-3.07073765E-04 1.95661110E-04-1.17699970E-04 5.77826353E-06 -11 21 1.97939958E-05-7.20587413E-05-4.94981566E-06 2.07588486E-05 1.11660138E-04 -11 22 8.47284126E-04 7.69941479E-05 3.64899282E-04-3.52231821E-07-1.06274700E-04 -11 23-1.11604080E-05 8.88805633E-06 1.82773106E-05 5.22441189E-04 1.13184410E-05 +11 19-1.74866012E-05-1.45358415E-04-3.14972350E-06-1.22768504E-05 6.11169527E-06 +11 20-4.33649829E-04-3.07073765E-04 1.95661110E-04-1.17699970E-04 5.77826352E-06 +11 21 1.97939957E-05-7.20587414E-05-4.94981565E-06 2.07588486E-05 1.11660138E-04 +11 22 8.47284126E-04 7.69941479E-05 3.64899282E-04-3.52231820E-07-1.06274700E-04 +11 23-1.11604080E-05 8.88805634E-06 1.82773106E-05 5.22441189E-04 1.13184410E-05 11 24-2.25514891E-04-1.07229612E-04 4.18756613E-05 6.11345887E-05 8.04740248E-05 11 25 6.58481432E-04-4.02251340E-04 7.49986662E-04-3.07522149E-05-4.99790321E-04 11 26 4.35804370E-05 1.02582261E-03-1.86725886E-05-1.48198539E-05-2.13240671E-05 @@ -4159,54 +4159,54 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 12 2 1.35291960E-02-1.60235609E-03 5.36928071E-03-1.97268020E-03 1.02564780E-02 12 3 4.65024880E-04-1.18587112E-04-2.22137239E-05-8.25762039E-06-6.06794111E-03 12 4-1.57651050E-03 2.55616544E-03-1.07161606E-03 9.93758323E-01 2.56850207E-02 -12 5-5.38905185E-04-2.34549978E-05-7.92643150E-05-2.40398887E-02 7.16286775E-03 +12 5-5.38905185E-04-2.34549979E-05-7.92643150E-05-2.40398887E-02 7.16286775E-03 12 6 2.11492918E-04 9.56814956E-04-4.40114084E-02-2.29519702E-03-3.60213751E-05 12 7 2.19447032E-04-7.58671337E-05 1.21400196E-02-1.17806147E-03-5.59748352E-03 -12 8 1.67663825E-03-9.44065845E-06-1.83099252E-05 2.62632950E-06-1.80344106E-06 +12 8 1.67663825E-03-9.44065937E-06-1.83099253E-05 2.62632950E-06-1.80344106E-06 12 9 3.69225951E-06 1.76377375E-04 7.59924289E-05 2.48682151E-05 3.71741896E-05 12 10 1.56221500E-03 2.37902405E-04-1.08194498E-05-3.63154256E-05 1.34946419E-05 -12 11-5.39074740E-03-3.42606229E-03-1.83625206E-03 9.76531092E-05 2.07442721E-05 -12 12-2.80353781E-04-7.19911838E-05-4.42709730E-06 9.23844819E-06 3.54288972E-03 -12 13 3.01453894E-03 1.00769733E-03 3.70225950E-05 1.14828701E-06-5.81237329E-07 +12 11-5.39074740E-03-3.42606229E-03-1.83625206E-03 9.76531092E-05 2.07442722E-05 +12 12-2.80353781E-04-7.19911838E-05-4.42709730E-06 9.23844818E-06 3.54288972E-03 +12 13 3.01453894E-03 1.00769733E-03 3.70225951E-05 1.14828700E-06-5.81237338E-07 12 14-1.28571023E-05-2.61939455E-05 5.80600577E-06-3.33043008E-04 5.31356273E-05 -12 15-5.98881415E-06 1.51891104E-05 8.46630530E-08 4.07537060E-07 2.61822076E-06 +12 15-5.98881414E-06 1.51891104E-05 8.46630526E-08 4.07537059E-07 2.61822076E-06 12 16 2.62965353E-06 2.35399798E-06-6.96346010E-05-2.77492008E-05-1.49588753E-06 -12 17 1.78515080E-05-4.78265765E-06-7.13945506E-05-2.25562056E-08 2.20257896E-06 +12 17 1.78515080E-05-4.78265765E-06-7.13945506E-05-2.25562028E-08 2.20257896E-06 12 18 1.44700037E-06 4.83494292E-04 1.38934005E-04-8.63188412E-06 2.85173749E-05 -12 19-1.86582600E-05-8.66331012E-05 1.20314720E-05-1.26682848E-05 5.77510420E-06 -12 20-5.55315584E-04 7.93719449E-04-4.38957612E-04 2.71037070E-04-1.84248157E-06 +12 19-1.86582601E-05-8.66331012E-05 1.20314720E-05-1.26682848E-05 5.77510419E-06 +12 20-5.55315584E-04 7.93719449E-04-4.38957612E-04 2.71037070E-04-1.84248152E-06 12 21-3.07567742E-05-1.44735836E-05 1.19783046E-05-2.20475432E-06 1.45941014E-04 -12 22 3.01384048E-04-1.71807125E-05 1.23443970E-05-6.69185244E-06-9.59969460E-05 +12 22 3.01384048E-04-1.71807125E-05 1.23443970E-05-6.69185245E-06-9.59969460E-05 12 23-7.60655041E-06 1.64998411E-05 1.32429691E-05 7.82684311E-04 2.91271889E-04 12 24-1.50491775E-04-2.55367394E-05-3.71981848E-05 4.14288902E-05 3.06129042E-05 -12 25 9.18832170E-04-5.26339866E-05-5.50697195E-04-4.18678145E-04 6.68674143E-04 +12 25 9.18832169E-04-5.26339866E-05-5.50697195E-04-4.18678145E-04 6.68674143E-04 12 26 3.50135423E-05 1.07386648E-03-5.19471679E-06 8.64635163E-06-7.63855004E-06 -12 27 4.52747576E-06-9.49826852E-06-7.89604244E-07 -13 1 7.99423134E-06-1.63855367E-05 2.01851350E-05-8.29911573E-06 9.84516479E-06 -13 2-2.86344442E-04 6.83121536E-05 7.55816434E-06 1.04539368E-05 3.38547325E-05 +12 27 4.52747576E-06-9.49826852E-06-7.89604246E-07 +13 1 7.99423161E-06-1.63855367E-05 2.01851350E-05-8.29911573E-06 9.84516479E-06 +13 2-2.86344442E-04 6.83121535E-05 7.55816438E-06 1.04539368E-05 3.38547314E-05 13 3-1.00121012E-05 1.26985149E-05-1.11135585E-05-3.37035881E-06 1.19119141E-04 -13 4 4.33811651E-04-2.71463478E-05 3.26660955E-05 7.59475827E-06 5.03234956E-08 -13 5 8.30900160E-06-2.66584899E-06 4.24446534E-06-9.74917027E-05 5.65743218E-06 -13 6-5.15322741E-05 1.14952764E-05 3.18055599E-06-2.18712575E-05 1.49664614E-05 +13 4 4.33811651E-04-2.71463478E-05 3.26660955E-05 7.59475923E-06 5.03235257E-08 +13 5 8.30900160E-06-2.66584899E-06 4.24446534E-06-9.74917028E-05 5.65743223E-06 +13 6-5.15322741E-05 1.14952765E-05 3.18055630E-06-2.18712575E-05 1.49664614E-05 13 7 1.14278464E-05 2.15198661E-06-2.03541509E-04 1.11102605E-04-1.51251441E-04 13 8 6.54245841E-05 9.96191202E-01 2.64093371E-02 3.71082499E-04 3.91248087E-05 13 9 5.46527875E-05-1.99076873E-02-1.44065912E-03-1.18015875E-04-6.44156796E-04 -13 10 8.44055308E-06 1.86958677E-05-5.77490131E-07-1.06031342E-05-6.43214444E-07 +13 10 8.44055297E-06 1.86958677E-05-5.77490133E-07-1.06031342E-05-6.43214443E-07 13 11-5.42041066E-05 5.17702725E-04 4.95771374E-04-1.41358336E-04-5.69908361E-05 13 12-6.79630557E-05-6.45385515E-05-1.25201953E-05-5.60007569E-05 1.06926470E-03 -13 13-1.29941166E-03 1.72658042E-04-1.67096187E-05-7.34829784E-07-8.65302119E-06 -13 14 9.02249475E-07 6.45640628E-06 9.12914019E-07 6.29357196E-05-4.36264506E-05 +13 13-1.29941166E-03 1.72658042E-04-1.67096187E-05-7.34829782E-07-8.65302119E-06 +13 14 9.02249476E-07 6.45640628E-06 9.12914020E-07 6.29357196E-05-4.36264506E-05 13 15-3.60103652E-05-1.31930935E-05 6.60982780E-06-6.80085211E-05 3.86164326E-05 -13 16 9.53707534E-06 5.82749785E-05-3.00036853E-04 3.65551646E-04 3.25858578E-06 -13 17-3.23647876E-05-2.35887156E-07 1.23777996E-05-2.77979384E-05 2.44616778E-05 -13 18-1.30644840E-05 9.81373367E-06 9.95992067E-05-1.20166651E-04 4.78049058E-05 -13 19-2.84889048E-06-5.72583227E-05 1.34471235E-05 1.17089772E-05-9.07411324E-06 +13 16 9.53707534E-06 5.82749785E-05-3.00036853E-04 3.65551646E-04 3.25858576E-06 +13 17-3.23647876E-05-2.35887158E-07 1.23777996E-05-2.77979384E-05 2.44616778E-05 +13 18-1.30644840E-05 9.81373371E-06 9.95992067E-05-1.20166651E-04 4.78049058E-05 +13 19-2.84889056E-06-5.72583227E-05 1.34471235E-05 1.17089772E-05-9.07411324E-06 13 20 4.71589705E-04 1.35513488E-04 3.68540618E-04-4.81314493E-05-2.07446869E-03 13 21-5.91859671E-04 1.88045457E-04 3.40621022E-05 1.04672693E-04 4.84610156E-03 -13 22-3.31238281E-03-3.06059535E-05-2.09186991E-04 5.40083735E-06-1.03338556E-04 -13 23 2.03975715E-04-5.21823231E-06-1.67256241E-05-2.52382043E-04-1.17534277E-03 -13 24 6.14158554E-05 1.31404411E-04-4.19728305E-06-2.60426158E-05 6.27773506E-06 -13 25 2.77092340E-05 3.35298184E-05 6.60739237E-05 2.96097052E-06 4.83588816E-06 +13 22-3.31238281E-03-3.06059534E-05-2.09186991E-04 5.40083735E-06-1.03338556E-04 +13 23 2.03975715E-04-5.21823232E-06-1.67256241E-05-2.52382043E-04-1.17534277E-03 +13 24 6.14158554E-05 1.31404411E-04-4.19728306E-06-2.60426157E-05 6.27773506E-06 +13 25 2.77092340E-05 3.35298184E-05 6.60739236E-05 2.96097052E-06 4.83588815E-06 13 26 1.73244684E-05 6.54054461E-05 7.77502583E-05 3.33224043E-03 1.18738675E-04 13 27 3.22408425E-03 6.70536062E-05 3.31021124E-03 14 1-4.20744367E-03 8.51448078E-03-6.02897167E-03-1.76311688E-03-1.32232092E-04 @@ -4214,57 +4214,57 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 14 3 1.40147561E-02-5.58627292E-03-6.06801769E-03 1.39602289E-03-3.15625874E-02 14 4-9.78909322E-03 1.96273367E-02-6.73309556E-03-7.75464336E-04 3.50856890E-03 14 5-1.20772742E-03-3.00746698E-04-1.22979292E-04-2.22552185E-02 1.21303868E-02 -14 6 4.42426124E-03 7.88174388E-04-1.22907218E-03 2.52305394E-03-1.80688470E-03 +14 6 4.42426125E-03 7.88174388E-04-1.22907218E-03 2.52305394E-03-1.80688470E-03 14 7-7.30911188E-04 9.47085937E-05 1.90265706E-02-5.86366143E-03-7.75519749E-03 14 8 1.04160107E-03-1.04309253E-02 2.09285144E-02 1.49078277E-02 1.11900199E-03 -14 9 5.42996321E-03-1.30763462E-03-3.41862527E-03-1.06195917E-05-2.08753927E-04 -14 10-1.85578185E-02 3.73827075E-02-1.25197093E-02-1.01797193E-02 1.33246283E-03 -14 11-3.67731647E-03-2.49248355E-02-2.91470145E-02 7.45127618E-03-3.16553103E-02 -14 12 5.70315360E-02-3.80434625E-02-3.17056919E-03-1.35303330E-03 3.93241030E-02 +14 9 5.42996321E-03-1.30763462E-03-3.41862527E-03-1.06195909E-05-2.08753927E-04 +14 10-1.85578185E-02 3.73827075E-02-1.25197093E-02-1.01797193E-02 1.33246284E-03 +14 11-3.67731647E-03-2.49248356E-02-2.91470145E-02 7.45127618E-03-3.16553102E-02 +14 12 5.70315360E-02-3.80434625E-02-3.17056918E-03-1.35303330E-03 3.93241029E-02 14 13 5.35647426E-02 1.08297503E-02 3.08362252E-03-8.54310392E-02 1.85975269E-01 14 14-4.60686081E-02 5.82555095E-02-2.80402789E-02 1.85574355E-01-2.40940822E-02 -14 15 2.27379267E-02-1.23658419E-02-8.43019730E-02 1.82695861E-01-1.57335128E-02 -14 16-1.83746062E-02-7.54977799E-02 1.86667568E-01-5.62131017E-04-8.65884481E-03 +14 15 2.27379267E-02-1.23658419E-02-8.43019729E-02 1.82695861E-01-1.57335128E-02 +14 16-1.83746062E-02-7.54977799E-02 1.86667568E-01-5.62131018E-04-8.65884481E-03 14 17-3.29323709E-02-1.12251498E-01 2.42106282E-01 5.40429284E-02-3.52131291E-02 14 18 2.28944576E-02 2.69077590E-01 4.20032493E-02-1.81301629E-02 1.62050456E-02 -14 19-8.69476064E-02 1.82275423E-01-2.27362770E-02-6.80576000E-02 1.76328535E-02 +14 19-8.69476065E-02 1.82275423E-01-2.27362770E-02-6.80576000E-02 1.76328535E-02 14 20-2.30745727E-02 1.58709078E-02 1.98535640E-02-3.64479376E-03-7.81073546E-02 -14 21 1.61596095E-01 5.83957364E-02 9.34365363E-03 4.19344084E-02 5.18893363E-03 +14 21 1.61596095E-01 5.83957363E-02 9.34365362E-03 4.19344084E-02 5.18893363E-03 14 22-3.08799501E-02-3.66498070E-03-1.88465470E-02-9.59055415E-02 2.02292691E-01 14 23 2.24594187E-03 9.64679753E-03 5.10525757E-02 2.51244496E-01 1.58911483E-02 14 24 7.08474999E-03 4.03079140E-02 6.21221214E-02-3.86501726E-03 2.99903154E-03 -14 25 4.48201342E-03 1.61812665E-03-5.03170318E-03 4.89537134E-05-3.30944251E-03 +14 25 4.48201342E-03 1.61812665E-03-5.03170318E-03 4.89537135E-05-3.30944251E-03 14 26 4.40560903E-04 1.35781914E-03 2.65316734E-03 1.14323942E-03 3.27225525E-03 14 27-1.19829300E-03 3.00896485E-03-3.70961635E-04 15 1 2.33335011E-03-2.64018189E-03 2.94175824E-03 2.99744454E-03-4.29993973E-04 15 2-2.76648470E-02 6.38963947E-03-1.44931381E-02 4.57240252E-03-5.93140585E-03 -15 3 1.10074593E-02-6.00244569E-03-5.97896761E-03 1.31168305E-03 1.88332758E-02 -15 4-8.59173376E-03-4.33492486E-03 1.92383119E-03-1.89455730E-04-5.07419278E-04 +15 3 1.10074593E-02-6.00244570E-03-5.97896761E-03 1.31168305E-03 1.88332758E-02 +15 4-8.59173376E-03-4.33492486E-03 1.92383119E-03-1.89455730E-04-5.07419277E-04 15 5-5.86178668E-04 1.56456745E-04-1.77133938E-04 1.94584986E-02-9.08021443E-03 -15 6-2.53862773E-03 7.46233264E-05-6.70896962E-04 2.79316799E-03-1.62876508E-03 -15 7-3.92863460E-04 2.43597436E-05-4.67775070E-03 2.27339379E-03 8.01177417E-03 +15 6-2.53862773E-03 7.46233269E-05-6.70896962E-04 2.79316799E-03-1.62876508E-03 +15 7-3.92863460E-04 2.43597436E-05-4.67775069E-03 2.27339379E-03 8.01177417E-03 15 8-3.17870501E-03-1.18920016E-02 2.35190551E-02 1.73749274E-02 1.47227694E-03 15 9 6.59553798E-03 2.27156473E-03-5.89288360E-03-1.54929105E-03-1.13228580E-03 -15 10 6.38661613E-03-1.22581478E-02 3.79275928E-04 2.09842241E-02-6.39671630E-03 +15 10 6.38661613E-03-1.22581478E-02 3.79275926E-04 2.09842241E-02-6.39671630E-03 15 11-1.60114729E-02 2.59921154E-02-1.80871757E-03 6.49718557E-03-2.79677791E-02 -15 12 4.91795165E-02-4.06474385E-02 5.82134023E-03-4.35842463E-03 1.98702439E-02 -15 13 1.33293051E-02-2.30191611E-02 8.60922632E-03 8.28238731E-02-1.81651945E-01 +15 12 4.91795165E-02-4.06474385E-02 5.82134024E-03-4.35842463E-03 1.98702439E-02 +15 13 1.33293052E-02-2.30191611E-02 8.60922632E-03 8.28238730E-02-1.81651945E-01 15 14 4.40269744E-02-5.59057204E-02 2.69732926E-02-1.70613855E-01 2.25811257E-02 15 15-1.98044582E-02 1.08075486E-02-9.98024945E-02 2.17121416E-01-1.91840876E-02 15 16-2.12839222E-02-8.86759894E-02 2.20432591E-01-1.86211995E-03-9.38283220E-03 -15 17-3.80355064E-02 9.91542043E-02-2.13451844E-01-4.88657372E-02 3.59522557E-02 +15 17-3.80355064E-02 9.91542042E-02-2.13451844E-01-4.88657372E-02 3.59522557E-02 15 18-2.17458045E-02-2.44378019E-01-4.16979722E-02 1.80597082E-02-1.32423585E-02 -15 19 7.90025596E-02-1.68478148E-01 1.72585135E-02 6.97641590E-02-1.94742709E-02 -15 20 1.41472833E-02-2.91629206E-02-1.40567393E-02-6.25411212E-04-8.85848537E-02 +15 19 7.90025596E-02-1.68478147E-01 1.72585134E-02 6.97641590E-02-1.94742709E-02 +15 20 1.41472833E-02-2.91629206E-02-1.40567393E-02-6.25411213E-04-8.85848537E-02 15 21 1.85915127E-01 6.46433213E-02 1.32707793E-02 5.45990619E-02 6.35742446E-04 -15 22-3.74529911E-02-2.44376417E-03-2.13263908E-02-9.97516153E-02 2.12899399E-01 +15 22-3.74529911E-02-2.44376417E-03-2.13263908E-02-9.97516154E-02 2.12899399E-01 15 23-5.77276453E-04 1.41193829E-02 5.41153120E-02 2.45991350E-01 7.12535499E-03 15 24 1.29990546E-02 4.29300233E-02-5.65735786E-02 2.27139876E-03-2.62867999E-03 -15 25-4.85087177E-03 1.78863953E-03 1.66668144E-04 6.36154778E-05 1.65693450E-03 +15 25-4.85087177E-03 1.78863953E-03 1.66668143E-04 6.36154777E-05 1.65693450E-03 15 26-3.10652603E-04-3.34467344E-03 3.58939109E-03-4.01040795E-03 3.68743000E-03 15 27-1.98430561E-03 3.37120181E-03-1.10950328E-03 16 1-2.33202788E-03 6.34060812E-03-3.57901362E-03 2.13767121E-03-1.27423245E-03 -16 2 1.72800380E-02 5.69250846E-05 7.16570966E-03-2.59206340E-03-1.43190740E-02 +16 2 1.72800380E-02 5.69250836E-05 7.16570966E-03-2.59206340E-03-1.43190740E-02 16 3 2.98502247E-02-1.19985837E-02-1.40908917E-02 3.14385609E-03-3.33497711E-03 16 4-2.42639159E-02 1.01459030E-02-5.81317182E-03-1.84896302E-03 4.83909871E-03 16 5-2.59764601E-03 1.99912248E-04-4.56895713E-04-5.57970995E-03 5.64313286E-03 @@ -4273,54 +4273,54 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 16 8-1.68123366E-03 3.14099865E-03-7.97848416E-03-2.99208685E-03-2.41117855E-03 16 9-9.95378468E-03 6.04813158E-03 1.34574707E-02-4.40450879E-03-1.66438350E-02 16 10-1.19796304E-02 2.50294093E-02-1.15372073E-02 1.55954827E-02-6.74353209E-03 -16 11-1.18935752E-02-1.70125383E-02-2.88443678E-02 8.20688614E-03-5.53387092E-02 +16 11-1.18935752E-02-1.70125383E-02-2.88443678E-02 8.20688614E-03-5.53387093E-02 16 12 1.10603966E-01-6.63892404E-02 2.57168179E-03-1.00927732E-02 2.97110647E-02 -16 13 7.08551635E-02-1.47362178E-02 8.51869762E-03 2.75016230E-02-5.97570044E-02 -16 14 1.01044191E-02-1.67997546E-02 7.42870974E-03-6.31833464E-02 4.46454197E-03 -16 15-7.34145943E-03 3.69933413E-03 1.45281018E-01-3.17930525E-01 4.09945810E-02 +16 13 7.08551635E-02-1.47362178E-02 8.51869762E-03 2.75016230E-02-5.97570043E-02 +16 14 1.01044191E-02-1.67997546E-02 7.42870974E-03-6.31833464E-02 4.46454196E-03 +16 15-7.34145943E-03 3.69933412E-03 1.45281018E-01-3.17930525E-01 4.09945810E-02 16 16 2.48199346E-02 1.03720055E-01-3.29311202E-01 2.03004266E-02 9.42990992E-03 16 17 4.11177372E-02-1.45904940E-02 3.09252062E-02 1.80689104E-03-1.99753386E-04 16 18 5.02836283E-04 3.96818462E-02 2.41566975E-03 1.87722375E-03-3.34014995E-04 -16 19 8.20181818E-03-1.74416935E-02-2.29862437E-02 2.62058997E-02-1.27615590E-02 +16 19 8.20181817E-03-1.74416934E-02-2.29862437E-02 2.62058997E-02-1.27615590E-02 16 20-1.75782894E-02 3.65186397E-03-1.28443550E-02 3.73394222E-03 4.05465901E-02 16 21-8.67815308E-02 1.30723802E-02-5.05865471E-02-2.03395169E-01-1.64809146E-02 16 22-3.01934506E-03 1.46617894E-02 5.89183371E-02-1.48427406E-01 3.12092382E-01 16 23 2.97826543E-02 7.63415423E-03 4.05777892E-02 4.19025037E-01 3.08780978E-02 -16 24 9.31010035E-03 3.93878118E-02 7.89337788E-03-1.70777195E-03 1.87698112E-04 +16 24 9.31010035E-03 3.93878118E-02 7.89337787E-03-1.70777195E-03 1.87698112E-04 16 25-2.06895009E-04 4.46347519E-03-6.09982728E-03 2.57342948E-04-2.17048131E-03 16 26 4.40433707E-04-1.94727001E-03-4.27610153E-04 6.15375222E-04-2.42982752E-03 16 27 3.41547642E-03-5.40571506E-04 7.51274422E-04 -17 1 6.55608631E-03-1.00344417E-02 4.66860132E-03 1.33866239E-03 1.46373566E-04 +17 1 6.55608631E-03-1.00344417E-02 4.66860132E-03 1.33866239E-03 1.46373565E-04 17 2 4.63187377E-03 2.06218925E-02 2.52867279E-02-4.55474812E-03 2.62357163E-03 -17 3-7.77109728E-03 1.32915118E-03 2.03811462E-03-5.82098802E-04 3.61515818E-02 +17 3-7.77109728E-03 1.32915118E-03 2.03811462E-03-5.82098801E-04 3.61515818E-02 17 4-2.29779316E-03-2.42483740E-02 7.90622413E-03 1.56709950E-03-2.19845391E-03 17 5 1.80802147E-03 1.55769692E-03-2.60176932E-04-1.87869578E-02 3.11436395E-03 17 6 1.75882250E-02-5.49697043E-03 1.13103779E-03-1.94668454E-03 1.71721174E-03 17 7 4.93883182E-04 7.04140475E-05-1.32651925E-02-4.33994875E-03 8.17960536E-03 -17 8-3.24896948E-03-3.28600360E-05 1.08317065E-03-2.49978993E-04 1.13614453E-05 +17 8-3.24896948E-03-3.28600359E-05 1.08317065E-03-2.49978993E-04 1.13614453E-05 17 9 1.14550093E-03-3.85082279E-03-1.59339770E-03 3.09226080E-03 2.87631387E-03 -17 10 9.54505049E-03-2.05973383E-02-6.17416710E-03 9.06808968E-03-3.97683951E-03 +17 10 9.54505049E-03-2.05973383E-02-6.17416711E-03 9.06808968E-03-3.97683951E-03 17 11 1.15866718E-02-8.89456577E-03 2.47514090E-02-1.12108537E-02 9.18119150E-03 17 12-1.91776754E-02 1.09821448E-02 1.19185681E-03 9.40173416E-04-4.34434200E-02 17 13-4.48320462E-02-2.33237843E-02 2.55917860E-03 1.54162299E-01-3.32109038E-01 17 14 4.75698313E-02-9.56623462E-02 4.07159286E-02-3.82671261E-01 1.99325583E-02 -17 15-5.35374495E-02 2.16462610E-02-1.78727847E-02 4.01236390E-02-5.25412895E-03 +17 15-5.35374495E-02 2.16462610E-02-1.78727846E-02 4.01236389E-02-5.25412894E-03 17 16-3.28107593E-03-1.22690661E-02 3.62593431E-02-3.27449942E-03-1.29149593E-04 17 17-2.84022238E-03-1.46420894E-01 3.14064684E-01 2.69602785E-02-4.49223355E-02 17 18 2.11041910E-02 3.94271113E-01 4.24813494E-02-1.59753801E-02 1.43743974E-02 17 19 4.04354156E-02-8.64613897E-02-1.74749502E-01 1.12474456E-01-7.03914422E-02 17 20-5.79176350E-03 8.96358275E-02-4.02453251E-02 3.03641532E-02-3.23680109E-03 -17 21 5.66610582E-03-4.22363806E-03 6.80930942E-03 2.82263937E-02 7.87423135E-03 -17 22 3.48247893E-03-5.25578478E-03-5.61306557E-03 2.48215263E-02-5.11186110E-02 +17 21 5.66610581E-03-4.22363806E-03 6.80930942E-03 2.82263937E-02 7.87423135E-03 +17 22 3.48247893E-03-5.25578478E-03-5.61306556E-03 2.48215263E-02-5.11186110E-02 17 23-4.14940289E-03-3.88100120E-03-7.30176237E-03-8.19919603E-02-8.61211307E-03 17 24-1.88177140E-03-8.71752607E-03 9.14105973E-02-6.58754805E-03-2.76335041E-03 -17 25-1.02016948E-03-7.85874591E-04 5.10185022E-03 6.43963280E-05 2.04696611E-04 -17 26-2.67020159E-04-8.11270983E-04-6.95503348E-05 3.84373500E-03 3.90745106E-04 +17 25-1.02016948E-03-7.85874590E-04 5.10185022E-03 6.43963279E-05 2.04696610E-04 +17 26-2.67020159E-04-8.11270983E-04-6.95503347E-05 3.84373500E-03 3.90745106E-04 17 27-6.11990534E-04-1.76302207E-05-2.31382416E-04 18 1-9.29753172E-02 1.84049323E-01-3.74794771E-02 4.67288886E-02-2.06644503E-02 -18 2 1.09725379E-01-4.06611525E-03 8.74586679E-03-2.97340628E-03-8.67056590E-02 +18 2 1.09725379E-01-4.06611525E-03 8.74586678E-03-2.97340628E-03-8.67056590E-02 18 3 1.70691057E-01 3.05554151E-02-5.15702573E-02 2.14080376E-02 9.92445095E-02 -18 4 1.41683855E-03-4.99585433E-03 7.52588434E-05-8.65525226E-02 1.70175897E-01 +18 4 1.41683856E-03-4.99585433E-03 7.52588441E-05-8.65525226E-02 1.70175897E-01 18 5-6.16156834E-02-4.42503910E-03-7.41285788E-03 9.28986506E-02-5.07800839E-03 18 6 5.19696728E-04-1.41064573E-03-8.64202037E-02 1.70677100E-01-3.12957075E-02 18 7-5.11999976E-02 1.24606459E-02 1.01222712E-01-5.27481385E-03-8.45955256E-03 @@ -4330,10 +4330,10 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 18 11 1.04285431E-01 4.64492774E-03 1.28459406E-02-6.49790610E-03-8.48559474E-02 18 12 1.75044028E-01 8.47665110E-02-4.40085283E-03 1.03337720E-02 9.07271772E-02 18 13 1.36235268E-02-1.93046548E-03 7.64552537E-03 1.88249956E-02-4.14037608E-02 -18 14 1.31368350E-02 5.55874470E-04 2.27403634E-03-4.81502944E-02 2.49462551E-03 +18 14 1.31368350E-02 5.55874471E-04 2.27403634E-03-4.81502944E-02 2.49462551E-03 18 15-3.30906632E-03 1.18142801E-03-1.47402713E-02 3.10124738E-02-3.35537625E-03 -18 16-8.43037620E-04-2.63190812E-03 4.50389400E-02-2.57002793E-03-3.91398157E-04 -18 17-3.08896929E-03 6.75565770E-03-1.56525266E-02 7.09900012E-03 1.49778653E-02 +18 16-8.43037619E-04-2.63190812E-03 4.50389400E-02-2.57002793E-03-3.91398158E-04 +18 17-3.08896929E-03 6.75565770E-03-1.56525266E-02 7.09900011E-03 1.49778653E-02 18 18-3.79665625E-03-1.40063499E-02 3.32454034E-03 2.28658734E-03-4.39444508E-04 18 19-1.48326693E-02 3.21748755E-02 1.35780949E-02 6.12270296E-02-1.79825142E-02 18 20 3.11772064E-02 1.40396217E-02 1.42855643E-02-8.77444974E-04 1.74092736E-02 @@ -4341,69 +4341,69 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 18 22-2.46064688E-03-4.16944352E-03-1.34359691E-02 3.41508820E-02-7.56126637E-02 18 23 5.02347008E-02-6.80061300E-03-1.84938685E-02-9.59174732E-02 2.80933815E-02 18 24-3.46922276E-03-1.15602087E-02-1.26060983E-02-5.93583148E-04 3.54342014E-02 -18 25 2.84414447E-03 3.15840226E-02 6.58502947E-04 3.21957385E-02 2.87430207E-03 +18 25 2.84414447E-03 3.15840226E-02 6.58502948E-04 3.21957385E-02 2.87430207E-03 18 26 3.28753170E-02 4.51400997E-03-5.29567693E-03-3.57088767E-04-3.40208810E-03 18 27 2.13011444E-03-5.25689494E-03-9.51295597E-04 19 1-3.57326645E-02 7.36252016E-02-8.82713680E-02-4.90717764E-02 3.40343205E-03 -19 2 5.27693213E-02 2.97384641E-03 1.73476037E-03 1.79377603E-04 7.12015958E-02 +19 2 5.27693213E-02 2.97384641E-03 1.73476037E-03 1.79377604E-04 7.12015958E-02 19 3-1.41403994E-01-7.78455069E-02-1.72791753E-02-5.33236448E-03-1.02490543E-01 19 4-1.45362355E-02 1.13389470E-03-3.98610262E-03 7.25768441E-02-1.43902535E-01 19 5 2.74259996E-02-6.78408718E-02 2.62645324E-02-1.10486839E-01 5.26792004E-03 -19 6 7.93330240E-04 2.93459633E-04 1.19465085E-01-2.40957945E-01 2.09765813E-02 -19 7 3.58465120E-02-8.81897436E-03-1.62483422E-01-4.37769768E-03 5.95017458E-04 -19 8-5.91966414E-05 3.57071977E-02-6.87709572E-02-1.70959817E-02-7.60584361E-04 -19 9-1.97957194E-03-6.71544861E-02-2.84388971E-03 2.50865113E-04-1.48186575E-03 +19 6 7.93330239E-04 2.93459633E-04 1.19465085E-01-2.40957945E-01 2.09765813E-02 +19 7 3.58465120E-02-8.81897436E-03-1.62483422E-01-4.37769768E-03 5.95017457E-04 +19 8-5.91966408E-05 3.57071977E-02-6.87709572E-02-1.70959817E-02-7.60584361E-04 +19 9-1.97957194E-03-6.71544861E-02-2.84388970E-03 2.50865113E-04-1.48186575E-03 19 10-1.22305691E-01 2.49134026E-01-1.41760079E-02-1.10747393E-02 1.00315230E-03 -19 11 1.68850414E-01 2.85825019E-03-1.72524666E-02 3.38768382E-03-4.48369629E-02 +19 11 1.68850414E-01 2.85825019E-03-1.72524666E-02 3.38768381E-03-4.48369629E-02 19 12 9.48608983E-02 1.36380231E-03-1.08461018E-01 3.33903898E-02 6.90949617E-02 19 13 1.05780453E-02-2.00389661E-02 1.22370202E-02 2.93607989E-02-6.61000989E-02 -19 14 2.05925573E-02 1.49975780E-02-1.07053166E-03-7.46056940E-02 6.46816927E-03 +19 14 2.05925573E-02 1.49975781E-02-1.07053166E-03-7.46056941E-02 6.46816927E-03 19 15 5.04299717E-03-8.02365234E-04-1.40107317E-02 3.03434750E-02 5.10970322E-03 19 16-1.71105081E-03 1.24899683E-03 4.10018898E-02 1.38906278E-03-5.19373408E-04 19 17-5.70597562E-04 1.49572279E-02-3.41242825E-02 3.41789669E-02 4.77452159E-02 -19 18-9.49318360E-03-4.05839155E-02 1.41313521E-02 1.81622930E-02-3.42906842E-03 +19 18-9.49318361E-03-4.05839155E-02 1.41313521E-02 1.81622930E-02-3.42906842E-03 19 19-4.41752193E-02 1.00841749E-01 2.60958907E-02 1.21691268E-01-3.54926078E-02 19 20 5.51636682E-02 8.71071501E-03 2.23631529E-02-4.76595905E-03 2.49597502E-02 -19 21-5.68026050E-02 2.14103204E-02 6.80277265E-03 4.68795107E-02-2.74935908E-02 -19 22 1.74808172E-03-2.43685901E-03-1.35012380E-03 7.87676902E-03-1.82366605E-02 +19 21-5.68026049E-02 2.14103204E-02 6.80277265E-03 4.68795107E-02-2.74935907E-02 +19 22 1.74808172E-03-2.43685901E-03-1.35012380E-03 7.87676901E-03-1.82366604E-02 19 23 6.10749212E-02-2.53813577E-02-5.68519753E-03-2.04123237E-02 3.16970840E-02 19 24-9.07918483E-03-3.91496700E-03-3.80148177E-02-5.37974599E-03 2.29044625E-02 19 25 1.91718647E-03-3.91117741E-02-1.03958401E-02-3.85534239E-02-7.74295592E-03 19 26-6.59050490E-02-1.10805082E-02-2.08201851E-02-2.34477658E-03-1.85705883E-02 19 27 7.66969616E-04-2.11588201E-02-3.44895341E-03 20 1-9.81335834E-02 1.98621236E-01 3.07771895E-03 3.17954325E-02-1.01668373E-02 -20 2 1.27151663E-01 1.19202856E-02 6.00317390E-04 8.94737773E-05 9.03336216E-02 +20 2 1.27151663E-01 1.19202856E-02 6.00317389E-04 8.94737771E-05 9.03336216E-02 20 3-1.82347082E-01 2.77236620E-02 4.27113753E-02-1.03714903E-02-1.21495123E-01 -20 4 3.05961591E-03-7.31892834E-03 5.51236980E-03-7.59342011E-02 1.51713688E-01 +20 4 3.05961592E-03-7.31892834E-03 5.51236980E-03-7.59342011E-02 1.51713688E-01 20 5-2.56495289E-02-5.11819483E-02 1.28089160E-02 1.11383853E-01-3.23513231E-03 -20 6 8.98340668E-04-2.31383962E-04 9.47566498E-03-1.97829575E-02 7.17987016E-02 -20 7-3.47311432E-02 2.14062186E-02-1.79684287E-02 2.37076386E-03-3.53593967E-04 -20 8-1.24322653E-04-9.53466086E-02 1.83592117E-01 4.05375786E-02 8.60711803E-04 -20 9 6.25434295E-03 1.78335814E-01 5.38856110E-03 1.33956769E-03 3.47251451E-03 +20 6 8.98340668E-04-2.31383962E-04 9.47566497E-03-1.97829575E-02 7.17987016E-02 +20 7-3.47311432E-02 2.14062186E-02-1.79684287E-02 2.37076386E-03-3.53593968E-04 +20 8-1.24322653E-04-9.53466086E-02 1.83592117E-01 4.05375786E-02 8.60711802E-04 +20 9 6.25434295E-03 1.78335814E-01 5.38856110E-03 1.33956769E-03 3.47251452E-03 20 10-3.25031690E-02 6.56771000E-02 7.86677109E-02-4.58420116E-02 2.54362093E-02 20 11 4.86526083E-02 2.94081170E-02 1.53633227E-03 7.41709769E-03 8.44346804E-02 20 12-1.78562027E-01-2.13948351E-03-7.13657708E-02 2.68337643E-02-1.11038063E-01 20 13-2.03301205E-02-1.95459229E-02-4.33028943E-03 1.20558208E-02-2.78374549E-02 20 14 1.13169372E-02 6.55635663E-03-3.04841161E-04-2.93817439E-02 3.90389658E-03 20 15 2.37052498E-03 2.35709535E-04 3.33267975E-02-7.29835220E-02-1.48575397E-02 -20 16-7.92989275E-04-1.27269918E-03-9.40907393E-02-4.22595094E-03-3.09037552E-04 -20 17 6.05975218E-04 8.38067562E-04-2.04626426E-03 1.94643214E-03 9.28129313E-03 -20 18-2.13540466E-03-1.91531688E-03 6.63383974E-04 2.28385722E-03-1.53161385E-04 +20 16-7.92989274E-04-1.27269918E-03-9.40907393E-02-4.22595094E-03-3.09037552E-04 +20 17 6.05975219E-04 8.38067561E-04-2.04626426E-03 1.94643214E-03 9.28129312E-03 +20 18-2.13540465E-03-1.91531688E-03 6.63383975E-04 2.28385722E-03-1.53161384E-04 20 19-1.04568798E-02 2.26002835E-02 1.47295181E-02 3.59404773E-02-9.29490803E-03 20 20 2.47438345E-02 4.75700332E-03 1.35203959E-02-5.15126039E-03-5.86013270E-02 -20 21 1.34266959E-01-6.59700468E-02-2.56134105E-02-1.03536550E-01 6.57440364E-02 -20 22-8.74704631E-03 1.46017955E-04 7.18418553E-05-7.20715799E-03 1.84567620E-02 +20 21 1.34266959E-01-6.59700469E-02-2.56134105E-02-1.03536550E-01 6.57440364E-02 +20 22-8.74704631E-03 1.46017956E-04 7.18418550E-05-7.20715799E-03 1.84567620E-02 20 23-1.35490665E-01-3.83392033E-03 2.73757473E-02 1.35658147E-02-6.99545899E-02 -20 24 2.73900021E-04 1.25918400E-02-5.71998750E-03-5.75335016E-04 5.63636528E-02 +20 24 2.73900023E-04 1.25918400E-02-5.71998750E-03-5.75335016E-04 5.63636528E-02 20 25 6.82097050E-03-5.26073774E-02-5.70565304E-03 4.25487139E-02 8.48508369E-03 -20 26-5.82818369E-03-7.78949636E-04 5.67662636E-02 7.59104426E-03 5.15332759E-02 +20 26-5.82818368E-03-7.78949635E-04 5.67662636E-02 7.59104426E-03 5.15332759E-02 20 27-4.47257989E-04 5.67571374E-02 7.82082848E-03 21 1 5.60255145E-02-1.14625228E-01-5.35262112E-02-4.29687599E-02 6.45943745E-03 21 2-7.09779648E-02-1.35358742E-02 2.12687955E-03-2.15292813E-03-6.77249748E-02 21 3 1.37217253E-01-1.86446882E-02-3.58274932E-02 9.14185098E-03 9.58791728E-02 21 4 1.80322233E-03 6.27125424E-03-2.47638970E-03 8.18503717E-02-1.64254142E-01 21 5 1.60677479E-02 2.58382211E-02-5.97173011E-03-1.33372251E-01 1.04482244E-03 -21 6 2.54284390E-04 1.42168165E-04 9.66922965E-03-2.00234813E-02-7.31799152E-02 +21 6 2.54284391E-04 1.42168165E-04 9.66922965E-03-2.00234813E-02-7.31799152E-02 21 7 3.81552698E-02-2.28344757E-02-1.19443570E-02-5.68624762E-03-2.00769375E-03 21 8 3.11988300E-05-1.45639109E-01 2.78110119E-01 2.83781331E-02 3.27422131E-03 21 9 1.32667190E-02 2.77128000E-01 8.60836854E-04 2.40608616E-03 7.04880044E-03 @@ -4413,23 +4413,23 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 21 13 1.47431653E-02 1.25878832E-02-2.78479167E-03 5.25716202E-03-1.08855226E-02 21 14 1.05714631E-03 4.05601869E-03-1.03987028E-03-1.86132475E-02-3.47044675E-04 21 15 2.87282307E-04-8.39415456E-05 2.50882746E-02-5.75981682E-02-3.78803430E-02 -21 16 2.34297315E-03 5.29302783E-03-5.93935453E-02-1.48923807E-02 4.15671275E-05 +21 16 2.34297315E-03 5.29302783E-03-5.93935453E-02-1.48923807E-02 4.15671279E-05 21 17 7.32583481E-05 5.50221939E-03-1.28849160E-02 1.49300122E-02 1.77928532E-02 -21 18-2.65177593E-03-1.17412749E-02 7.76686041E-03 6.86619192E-03-8.29722363E-04 +21 18-2.65177593E-03-1.17412749E-02 7.76686041E-03 6.86619193E-03-8.29722363E-04 21 19-1.40353917E-02 3.38644006E-02 2.02828822E-03 3.05334586E-02-9.51323019E-03 21 20 1.42333356E-02 9.24496902E-03 1.36105260E-03 1.31481383E-03-4.18853689E-02 -21 21 9.51135125E-02-1.55142969E-01-7.49796485E-03-4.59923261E-02 5.83190984E-02 +21 21 9.51135125E-02-1.55142969E-01-7.49796484E-03-4.59923261E-02 5.83190984E-02 21 22-2.03328135E-02-3.26935137E-03-1.92562560E-02 3.86425736E-02-8.46423947E-02 -21 23-1.06463732E-02-2.29437067E-04-1.64464265E-02-1.27854589E-01 1.08153118E-03 +21 23-1.06463731E-02-2.29437066E-04-1.64464265E-02-1.27854589E-01 1.08153118E-03 21 24-2.12084975E-03-1.05841665E-02-1.50710997E-02-2.09498978E-03-3.54311710E-02 21 25-4.80210381E-03 3.96086555E-02 4.26147359E-03-5.19730541E-02-1.13526003E-02 21 26-6.57483908E-03-2.18365575E-04 9.05395620E-02 1.28342404E-02 9.11122600E-02 21 27 1.02783748E-02 9.13207547E-02 1.40045248E-02 -22 1 7.10035037E-02-1.45001871E-01-4.21259535E-02-4.03340924E-02 7.21558828E-03 +22 1 7.10035037E-02-1.45001871E-01-4.21259535E-02-4.03340924E-02 7.21558829E-03 22 2-1.20474046E-01-2.16514239E-03 9.80843386E-03-4.24385928E-03 5.61382786E-03 -22 3-9.92246344E-03 1.21242394E-01 7.53523510E-02-7.53504976E-03-7.52216263E-03 +22 3-9.92246343E-03 1.21242394E-01 7.53523510E-02-7.53504976E-03-7.52216263E-03 22 4 2.26332384E-02 9.00134681E-03 1.73355977E-03 1.25329229E-02-2.37446612E-02 -22 5 7.23405334E-03 1.31142708E-01-4.19800857E-02-3.04680745E-02 3.14278631E-03 +22 5 7.23405334E-03 1.31142708E-01-4.19800857E-02-3.04680745E-02 3.14278630E-03 22 6 2.60001908E-02-7.55250833E-03-9.34843296E-02 1.91964470E-01 8.57010291E-03 22 7 2.76588542E-02-7.78671674E-03 1.62336760E-01 8.58782195E-03 1.86758024E-02 22 8-5.50735622E-03 2.79095805E-02-5.14406726E-02 1.75905325E-02-2.12942375E-03 @@ -4437,43 +4437,43 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 22 10-3.59712844E-02 7.62743353E-02-1.00322291E-01-1.37331348E-01 2.92589647E-02 22 11 5.25269146E-02-1.21484237E-02-2.79415116E-02 9.96755592E-03 6.04102225E-02 22 12-1.30604248E-01-1.20917566E-02-7.54792986E-02 2.89089881E-02-8.03817417E-02 -22 13-1.85274398E-02-1.69151442E-02 1.97974232E-04 4.15855863E-02-9.34872134E-02 -22 14-1.72890376E-03 4.78187095E-02-1.57473269E-02-1.20368070E-01-3.60975990E-03 +22 13-1.85274398E-02-1.69151442E-02 1.97974230E-04 4.15855863E-02-9.34872134E-02 +22 14-1.72890377E-03 4.78187095E-02-1.57473269E-02-1.20368070E-01-3.60975990E-03 22 15 1.96060889E-02-6.80711307E-03 6.28600317E-03-1.29538787E-02 1.45137612E-02 22 16-6.42300142E-03-1.07785045E-02-2.46868701E-02 8.02769060E-03-3.34857843E-03 22 17-3.84049400E-03 2.37828832E-02-5.53077544E-02 1.55257220E-01 1.42798481E-01 22 18-1.64233688E-02-6.78614258E-02 7.65458434E-02 6.74967280E-02-6.39552131E-03 -22 19-9.39826394E-02 2.20617480E-01-2.47205957E-02 1.43610051E-01-5.15756789E-02 +22 19-9.39826394E-02 2.20617480E-01-2.47205958E-02 1.43610051E-01-5.15756789E-02 22 20 1.48094656E-01 1.46295005E-02 5.00772227E-02-1.43449891E-02-1.57288489E-02 22 21 3.87764539E-02 4.75888900E-02-1.68914558E-02-3.57801094E-02 1.63081399E-02 22 22 2.32595734E-03 6.20263888E-04 6.91259388E-03-6.72347952E-03 1.72938260E-02 -22 23-9.60428878E-02-2.07248849E-02 3.85890945E-02 1.76379306E-02-6.22626043E-02 +22 23-9.60428878E-02-2.07248848E-02 3.85890945E-02 1.76379306E-02-6.22626043E-02 22 24-1.06292312E-02 2.12186672E-02-1.18527363E-01-2.62934032E-02-4.99913873E-02 -22 25-1.24149400E-02-2.73165705E-03 1.89765413E-03-7.44015316E-03-2.50960410E-03 +22 25-1.24149401E-02-2.73165705E-03 1.89765413E-03-7.44015316E-03-2.50960410E-03 22 26 8.68948966E-02 2.39197465E-02-1.99233789E-02-4.78094256E-03-2.58453777E-02 -22 27-9.27355088E-03-2.09552141E-02-4.93890830E-03 +22 27-9.27355088E-03-2.09552141E-02-4.93890831E-03 23 1 6.03722411E-02-1.23344827E-01 8.95981429E-02 8.07674933E-02-1.43690106E-02 23 2-8.90265812E-02 2.63265915E-03 3.71828438E-02-1.02094243E-02 7.68781265E-02 23 3-1.54620245E-01-4.29811107E-02-4.85967649E-02 5.71883856E-03-1.52019425E-01 23 4-2.08621853E-02-1.30749870E-02-4.31003234E-03-8.29835664E-02 1.69813146E-01 23 5 3.97266234E-02 6.43738059E-02-1.56307698E-02 1.41768659E-01 3.51931603E-02 -23 6 1.46600206E-02-1.17085759E-03-5.15998120E-03 1.16674903E-02 1.48354287E-01 +23 6 1.46600206E-02-1.17085759E-03-5.15998121E-03 1.16674903E-02 1.48354287E-01 23 7-6.90862071E-02 4.25024213E-02 2.84790416E-02 2.24969848E-02-1.18646438E-02 -23 8 8.11903475E-03-5.06966339E-02 9.21274278E-02-5.86486754E-02 2.14268598E-04 +23 8 8.11903475E-03-5.06966339E-02 9.21274278E-02-5.86486754E-02 2.14268600E-04 23 9 5.05884618E-03 1.17467334E-01-1.10874882E-02 7.86219485E-04 1.50401017E-03 -23 10 1.96999929E-02-3.86653977E-02-1.55785056E-01 5.35924120E-02-4.29502226E-02 +23 10 1.96999928E-02-3.86653977E-02-1.55785056E-01 5.35924120E-02-4.29502226E-02 23 11-5.77227912E-02-4.86897932E-02-2.54867879E-02-5.02007347E-03-6.18580260E-02 23 12 1.33566531E-01-1.08807021E-01-9.22864161E-02-3.98296759E-03 1.00879722E-01 -23 13 2.60898574E-02-2.71083350E-02 1.69935726E-02-3.17203437E-03 7.36188093E-03 -23 14-2.82181492E-02-1.41162480E-02-2.45854939E-04 1.83610610E-02-1.41183208E-02 +23 13 2.60898574E-02-2.71083350E-02 1.69935726E-02-3.17203437E-03 7.36188092E-03 +23 14-2.82181492E-02-1.41162480E-02-2.45854940E-04 1.83610610E-02-1.41183208E-02 23 15-4.01052616E-03-1.53222781E-03-2.06040578E-02 4.30958576E-02-2.87604445E-02 23 16 4.85190551E-03 4.04354109E-02 7.83759338E-02-1.53274860E-02 9.63929231E-04 23 17 1.45697863E-02 9.90376476E-03-2.09636781E-02 7.73807004E-02 5.78336100E-02 23 18-5.50041851E-03-4.05329822E-02 3.58810276E-02 3.12143420E-02-4.76841199E-03 -23 19-1.54657293E-02 3.82450196E-02-6.39102237E-02-6.88777546E-03-9.93553992E-03 -23 20-1.18311268E-03-2.85877461E-02-5.81371351E-03-1.56259180E-03 4.88148520E-02 +23 19-1.54657293E-02 3.82450196E-02-6.39102237E-02-6.88777546E-03-9.93553993E-03 +23 20-1.18311267E-03-2.85877461E-02-5.81371351E-03-1.56259180E-03 4.88148520E-02 23 21-1.16705399E-01-8.84953424E-02 1.33656707E-02 9.48183565E-02-7.21150184E-02 -23 22-7.08133240E-03-3.87083872E-03-2.32136334E-03-1.26279073E-03-6.66850661E-04 +23 22-7.08133240E-03-3.87083872E-03-2.32136334E-03-1.26279073E-03-6.66850659E-04 23 23 2.27034396E-01-6.36221569E-02-7.35894172E-02 2.09533803E-02 1.44074394E-01 23 24-3.45600060E-02-3.97352485E-02-5.08901246E-02-1.39228671E-02-6.08610153E-02 23 25-1.10172124E-02-7.39084822E-02-2.90601251E-02 8.62605933E-02 2.33942425E-02 @@ -4487,20 +4487,20 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 24 6-1.61720712E-02 8.16259691E-03 4.79982137E-02-9.87928880E-02-5.57204653E-02 24 7 1.76310016E-02-1.42819346E-02-7.14793468E-02-3.00086607E-02-1.24194336E-02 24 8-3.03569211E-04-1.65030545E-02 3.02930100E-02-3.02765990E-02 6.74632575E-03 -24 9-1.24741103E-03 3.78460342E-02-7.40049488E-03 1.21567768E-04-4.82889094E-04 +24 9-1.24741103E-03 3.78460342E-02-7.40049488E-03 1.21567767E-04-4.82889093E-04 24 10 6.34887103E-02-1.29295442E-01 2.81978334E-02-1.56387286E-01 4.83778639E-02 24 11-1.19048449E-01 2.21286242E-02-3.90026904E-02 1.17024978E-02 2.28608707E-02 -24 12-5.04510383E-02-9.32908923E-02 1.97581387E-01-8.83247126E-02-2.68128693E-02 +24 12-5.04510383E-02-9.32908923E-02 1.97581387E-01-8.83247126E-02-2.68128694E-02 24 13-3.56942481E-03 3.63549649E-02-1.29715699E-02 3.56488644E-02-7.92459889E-02 24 14-3.78078520E-02 4.40397325E-02-2.33986481E-02-1.20939582E-01-1.57198891E-02 24 15 1.89576354E-02-1.02862061E-02-1.21378559E-02 2.60626679E-02-1.20119601E-02 24 16 1.69808219E-02 2.24317780E-02 4.45527612E-02-6.55053427E-03 7.54969388E-03 24 17 8.75074930E-03 1.44483172E-02-3.56307966E-02 2.08437640E-01 1.29838134E-01 -24 18-6.11261030E-03-3.56054221E-02 1.15125928E-01 6.92365412E-02-2.92302157E-03 +24 18-6.11261031E-03-3.56054221E-02 1.15125928E-01 6.92365412E-02-2.92302157E-03 24 19-6.75201037E-02 1.64062841E-01-9.56115739E-02 1.46379591E-02-2.66702449E-02 24 20 1.05880625E-01 1.40470130E-03 1.42275296E-02-4.93576516E-03 2.45039747E-02 24 21-5.96650844E-02-3.09847809E-02 2.85558438E-02 3.24467831E-02-3.71885233E-02 -24 22-3.32968372E-03 9.17732615E-03-6.58618960E-04-9.18708454E-03 2.08490173E-02 +24 22-3.32968372E-03 9.17732615E-03-6.58618959E-04-9.18708454E-03 2.08490173E-02 24 23 8.69468998E-02 5.94040929E-02-6.88340480E-02 3.45748679E-02 5.19054221E-02 24 24 3.49391380E-02-3.97272318E-02-1.23105128E-01-3.69449187E-02 8.59394994E-02 24 25 2.14984962E-02 9.74775599E-02 2.94146381E-02 3.18944404E-02 1.04463470E-02 @@ -4512,17 +4512,17 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 25 4 2.53567475E-03 1.14984878E-02-9.46124409E-03 3.94488396E-02-8.08667933E-02 25 5 7.38546113E-03 4.88860692E-02-1.57858740E-02-3.15898538E-02-2.61560630E-02 25 6 7.39676607E-03-6.67985054E-03-5.47269213E-02 1.15689005E-01 1.41630131E-02 -25 7 1.03659037E-01-3.48188385E-02 9.97094677E-02 1.83536120E-02 6.45741969E-02 -25 8-1.92625938E-02-3.44563897E-02 6.16494617E-02-8.83521210E-02-1.80842366E-03 -25 9-7.59106710E-03 8.40356387E-02-1.96240062E-02 1.03938939E-04-2.24388867E-03 +25 7 1.03659037E-01-3.48188385E-02 9.97094676E-02 1.83536120E-02 6.45741969E-02 +25 8-1.92625938E-02-3.44563897E-02 6.16494617E-02-8.83521210E-02-1.80842365E-03 +25 9-7.59106710E-03 8.40356387E-02-1.96240062E-02 1.03938940E-04-2.24388867E-03 25 10-1.64201444E-02 3.37994741E-02 7.31980449E-02-1.32301164E-01 4.34061581E-02 25 11 3.28111833E-02 2.83145550E-02-1.78567646E-02 2.81600874E-03 3.46027529E-02 25 12-7.20234572E-02-1.83951378E-01-2.20237971E-02-4.85253479E-02-1.10311379E-01 -25 13-3.26218705E-02-1.35685518E-02-3.86097134E-03 8.94428315E-04-5.39466771E-03 -25 14 8.17537261E-02 4.00856355E-02-5.45554329E-04 6.90775254E-03 3.99480521E-02 +25 13-3.26218705E-02-1.35685518E-02-3.86097134E-03 8.94428316E-04-5.39466771E-03 +25 14 8.17537261E-02 4.00856355E-02-5.45554329E-04 6.90775253E-03 3.99480521E-02 25 15 2.23284660E-02-1.44930080E-03-3.56083616E-02 7.81381649E-02-1.72582783E-02 25 16 1.89643884E-02 8.17009216E-02 1.29972812E-01-1.28032612E-02 8.90319671E-03 -25 17 3.56735163E-02-1.30586567E-02 2.94456262E-02-1.80990085E-01-9.55829388E-02 +25 17 3.56735163E-02-1.30586567E-02 2.94456262E-02-1.80990085E-01-9.55829389E-02 25 18-9.74474153E-03 4.40326723E-02-9.74617184E-02-5.37306930E-02-5.44599711E-03 25 19 1.63228535E-02-4.59582166E-02 1.60510464E-01 7.15805967E-02 1.76397097E-03 25 20-1.58118202E-03 3.28715793E-02 3.77633483E-02-7.52949028E-03 6.63424519E-02 @@ -4534,23 +4534,23 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 25 26 9.92133288E-02 3.22688478E-02 3.75644248E-02 1.78942965E-02 5.40741921E-02 25 27 3.14813121E-02 3.71401074E-02 1.58156553E-02 26 1 4.80097535E-02-1.02785429E-01 4.14253708E-02-4.21270701E-02 2.23202275E-02 -26 2-6.21362302E-02-1.23859021E-02-1.70309020E-03 6.71010175E-04-1.80704949E-02 +26 2-6.21362303E-02-1.23859021E-02-1.70309020E-03 6.71010177E-04-1.80704949E-02 26 3 4.10446991E-02-1.72006689E-01-1.92296971E-02-8.96652038E-03 1.03671792E-02 26 4-5.28904550E-02 3.28977837E-02-1.41211670E-02-5.27522887E-02 1.10215643E-01 -26 5 1.68781586E-01 6.95996936E-02 2.59029402E-03 9.40336516E-02 1.01521752E-01 +26 5 1.68781586E-01 6.95996936E-02 2.59029401E-03 9.40336516E-02 1.01521752E-01 26 6 1.13523882E-02 1.08453145E-02 3.01346992E-02-6.38062848E-02 1.17574938E-01 26 7-2.58704591E-02 2.79913023E-02-2.54005605E-02 2.58534764E-02-3.75760597E-02 26 8 1.72550094E-02 1.45128574E-02-2.46030468E-02 6.43873368E-02 1.80642593E-02 26 9 2.86186867E-02-4.55506313E-02 1.27795082E-02 6.70563540E-03 1.55814588E-02 26 10-1.33102464E-02 3.26173158E-02-9.69477284E-02-1.38682833E-01 3.94393533E-02 -26 11-2.22057759E-02-4.01272172E-02-3.86178727E-02 9.90995957E-03-1.97062453E-02 +26 11-2.22057759E-02-4.01272171E-02-3.86178727E-02 9.90995957E-03-1.97062453E-02 26 12 4.49963555E-02 1.15549401E-02 1.11235413E-01-1.00401752E-02 7.33244725E-02 26 13 1.16212322E-02 4.86346127E-02-5.07498972E-03 1.53165338E-02-3.68188061E-02 26 14 9.61696529E-02 1.13896062E-01-1.56250930E-02-4.61978140E-02 4.76867283E-02 26 15 5.92279389E-02-8.30542015E-03 3.81685557E-02-8.54139261E-02-3.06819511E-02 26 16-8.54385056E-03-1.18327186E-01-1.45162049E-01-1.17643335E-02-2.10585790E-03 26 17-5.51725217E-02-6.90812670E-03 1.49035947E-02-1.94865537E-01-8.09702601E-02 -26 18-5.03234494E-03 3.02848472E-02-1.09150886E-01-5.34932452E-02 6.84869506E-04 +26 18-5.03234495E-03 3.02848472E-02-1.09150886E-01-5.34932452E-02 6.84869505E-04 26 19-2.04110338E-02 4.55316121E-02 2.14155845E-01 1.32597147E-01 3.00107035E-03 26 20 6.22110791E-02 6.39440712E-02 7.37868804E-02-1.02159494E-02-4.80672986E-02 26 21 1.20610055E-01-3.61705242E-03 3.56520301E-02 1.50475148E-02 9.31728592E-02 @@ -4563,11 +4563,11 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 27 1-1.71214564E-02 3.68211717E-02 1.43338103E-01-3.85005816E-02 3.41247280E-02 27 2 3.34387551E-02 3.18422834E-02-4.40117577E-02 1.95429994E-02-1.82203591E-02 27 3 3.76395242E-02 3.50634603E-02 1.10780339E-01-3.10101823E-02 8.76352602E-02 -27 4 1.04581650E-02 3.09722377E-02-1.04329116E-02 3.89564670E-03-9.82914065E-03 +27 4 1.04581650E-02 3.09722377E-02-1.04329116E-02 3.89564670E-03-9.82914066E-03 27 5 8.45657108E-02-1.04477040E-01 4.67342466E-02 2.59773581E-02 2.23840000E-02 -27 6-4.06907938E-02 1.64109281E-02 3.39408745E-03-6.40890028E-03-5.69962207E-02 +27 6-4.06907938E-02 1.64109281E-02 3.39408745E-03-6.40890027E-03-5.69962207E-02 27 7 1.21866495E-01-4.79392745E-02-1.28531920E-02-2.62582211E-03 4.73391432E-02 -27 8-1.50579104E-02 7.98233393E-03-1.33560513E-02 3.68984987E-02-3.86297058E-02 +27 8-1.50579104E-02 7.98233394E-03-1.33560513E-02 3.68984987E-02-3.86297058E-02 27 9 4.51149447E-02-3.19720652E-02 6.45999543E-03-1.15693012E-02 1.75507363E-02 27 10 9.31920147E-03-1.60733227E-02-1.17656431E-01 4.86689465E-02-2.77540642E-02 27 11-6.90061922E-02-2.62519790E-02 5.10422643E-02-1.82262741E-02-8.97192780E-03 @@ -4575,21 +4575,21 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 27 13-3.50323793E-02-5.99736629E-02 1.82863356E-02-6.42220367E-02 1.42492142E-01 27 14 1.48321657E-01-1.65629435E-01 8.84172008E-02 2.65509217E-01 7.26036344E-02 27 15-7.64896519E-02 4.19726461E-02 2.84991560E-02-6.42998935E-02-4.50748187E-02 -27 16-8.10768557E-02-7.68342372E-02-1.09532900E-01-1.94018972E-02-4.46329053E-02 +27 16-8.10768557E-02-7.68342373E-02-1.09532900E-01-1.94018972E-02-4.46329053E-02 27 17-3.57590005E-02-3.03165189E-02 7.41097011E-02-5.86407609E-02 2.02088159E-01 27 18-6.18114238E-02 9.97447170E-02-4.41168137E-02 1.27189515E-01-3.85623751E-02 27 19 5.05269856E-02-1.43282485E-01-6.35476314E-02 1.21076332E-01-4.26810881E-02 27 20-3.33365702E-02-3.64139251E-03 5.39106963E-02-1.37791103E-02-2.90121651E-02 -27 21 7.57959468E-02-2.11870517E-02-7.08455743E-02 6.61560726E-02 5.43582810E-02 +27 21 7.57959468E-02-2.11870517E-02-7.08455743E-02 6.61560726E-02 5.43582811E-02 27 22-2.20994002E-02-3.92236344E-02 1.12187882E-02 1.79899500E-02-4.10669935E-02 -27 23 3.15235344E-02-1.58573934E-01 7.93189519E-02-7.07211496E-02 1.50104368E-02 +27 23 3.15235345E-02-1.58573934E-01 7.93189518E-02-7.07211496E-02 1.50104368E-02 27 24-1.00210922E-01 5.40836915E-02-7.49185895E-02-1.53346792E-02 7.87044596E-02 -27 25 4.72232028E-02 6.15084236E-02 2.87105371E-02 4.19826540E-02 2.48243762E-02 -27 26 4.16337307E-02 2.11133167E-02 9.33903129E-04 7.49353323E-03-5.56665290E-03 +27 25 4.72232028E-02 6.15084236E-02 2.87105371E-02 4.19826540E-02 2.48243761E-02 +27 26 4.16337307E-02 2.11133167E-02 9.33903121E-04 7.49353322E-03-5.56665290E-03 27 27-6.77357238E-03-4.40110745E-02-2.92376895E-02 28 1 1.89138909E-02-4.07984720E-02 3.28385019E-02 2.98484878E-02 5.95101399E-03 -28 2-2.47630450E-02-1.24338014E-02 1.69925670E-02-3.55169972E-03-2.01310261E-02 -28 3 4.23773748E-02-1.85552656E-02 7.32076533E-03 1.78155769E-02 3.22283828E-02 +28 2-2.47630450E-02-1.24338014E-02 1.69925670E-02-3.55169971E-03-2.01310261E-02 +28 3 4.23773748E-02-1.85552656E-02 7.32076534E-03 1.78155769E-02 3.22283828E-02 28 4-1.08661727E-02 2.53204146E-02 4.10961717E-03-1.98549141E-02 4.18259505E-02 28 5 3.81602179E-02-1.33688513E-02 1.53197596E-02 2.94779077E-02 3.78356022E-02 28 6-1.09887491E-02 1.17793211E-02 1.99824468E-02-4.21620764E-02-3.20268752E-02 @@ -4597,38 +4597,38 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 28 8 1.30831895E-02-3.32301082E-02 5.32333954E-02-1.58326614E-01-4.59957797E-02 28 9-1.52886768E-01 1.75672914E-01-2.03080378E-02-1.69353006E-02-4.98382244E-02 28 10-3.27849789E-03 8.43126450E-03-5.97616934E-02-1.76658201E-02 2.68997235E-02 -28 11-4.42621729E-02-2.40343332E-02 2.62365373E-03 1.45005796E-02 9.21892277E-03 +28 11-4.42621729E-02-2.40343332E-02 2.62365373E-03 1.45005796E-02 9.21892276E-03 28 12-2.12363714E-02 5.60240505E-02 2.25676900E-02 5.97542366E-02 1.28890508E-02 28 13 1.81469159E-02 7.48035658E-03 2.51701163E-02-1.65663228E-02 3.62072499E-02 -28 14 7.98948002E-02-1.02079507E-02 3.63078417E-02 7.42244808E-02 4.04126463E-02 +28 14 7.98948002E-02-1.02079507E-02 3.63078417E-02 7.42244809E-02 4.04126463E-02 28 15-1.67040607E-03 1.84213438E-02-5.43259512E-02 1.26772300E-01 2.75081319E-01 -28 16 1.98465751E-02 1.57308914E-01 1.82167005E-01 1.43842127E-01 9.35045296E-03 -28 17 8.17675671E-02-1.38543216E-02 3.35623016E-02-8.02319740E-02 7.06429237E-02 +28 16 1.98465750E-02 1.57308914E-01 1.82167005E-01 1.43842127E-01 9.35045296E-03 +28 17 8.17675670E-02-1.38543216E-02 3.35623016E-02-8.02319740E-02 7.06429237E-02 28 18-9.71880271E-03 4.73991014E-02-5.31414952E-02 4.36518491E-02-4.34970134E-03 -28 19 6.51646171E-03-2.43215367E-02 4.22126131E-02 9.23441969E-02 2.87320936E-03 -28 20 1.86048784E-02 1.69165917E-02 4.88657667E-02-1.25296288E-03 6.37519679E-02 +28 19 6.51646171E-03-2.43215367E-02 4.22126131E-02 9.23441970E-02 2.87320936E-03 +28 20 1.86048783E-02 1.69165917E-02 4.88657667E-02-1.25296288E-03 6.37519679E-02 28 21-1.57559093E-01 2.30586011E-01-5.80540786E-02-1.44321947E-01-1.58183036E-01 -28 22 1.52967299E-01-5.10194690E-03 3.29269320E-02 9.99442225E-03-2.04256494E-02 +28 22 1.52967299E-01-5.10194691E-03 3.29269320E-02 9.99442225E-03-2.04256494E-02 28 23-1.13998662E-01 1.25152855E-02 1.39217718E-01-4.93491873E-02-7.82029335E-02 -28 24 3.09107305E-03 7.30459105E-02-8.69010747E-03 2.09156558E-03-2.13484465E-02 -28 25 1.02535550E-03 2.62207872E-02 4.18616278E-03 4.26310481E-02 1.47123237E-02 +28 24 3.09107306E-03 7.30459105E-02-8.69010748E-03 2.09156558E-03-2.13484465E-02 +28 25 1.02535551E-03 2.62207872E-02 4.18616279E-03 4.26310481E-02 1.47123237E-02 28 26-4.92393016E-02-1.98880800E-02 9.96396321E-02 5.84529010E-02 1.82138365E-02 28 27 6.73382263E-03 8.86179762E-02 5.09366169E-02 29 1-2.50044586E-02 5.50753194E-02 1.54511233E-02-5.87723365E-02 3.60760979E-02 -29 2 4.15191328E-02 4.47208601E-02-2.24179736E-02 2.10163353E-02 1.83512509E-02 -29 3-3.91927410E-02-2.24788586E-03 6.00947070E-02 1.10899499E-02-2.28609617E-02 +29 2 4.15191329E-02 4.47208601E-02-2.24179736E-02 2.10163353E-02 1.83512509E-02 +29 3-3.91927410E-02-2.24788585E-03 6.00947070E-02 1.10899499E-02-2.28609617E-02 29 4 1.53666829E-02 1.59310800E-02 1.02042244E-02 2.17832040E-02-4.69586247E-02 -29 5 3.90543945E-02-1.71205348E-02 1.90216382E-02-3.34801211E-02-1.72910644E-02 +29 5 3.90543945E-02-1.71205347E-02 1.90216382E-02-3.34801211E-02-1.72910644E-02 29 6 7.34757567E-03-1.79149441E-03-1.90913930E-02 4.15983467E-02 4.64164386E-02 29 7 1.36730177E-01-2.60888026E-02 1.36904324E-02 3.53411639E-02 7.65589480E-02 29 8-1.38214184E-02-2.18100841E-02 3.26758434E-02-1.13418332E-01 1.03433085E-02 -29 9-2.03864482E-02 1.35078844E-01-3.14904671E-02 7.75891221E-03 1.06315179E-02 -29 10 7.19472396E-04-6.24296377E-03 7.44945279E-03 7.36955048E-02 1.90847421E-02 -29 11 9.02301551E-02-1.28554447E-03-2.29298868E-02 2.39115006E-02-2.13006419E-02 +29 9-2.03864482E-02 1.35078844E-01-3.14904671E-02 7.75891220E-03 1.06315179E-02 +29 10 7.19472397E-04-6.24296377E-03 7.44945280E-03 7.36955048E-02 1.90847421E-02 +29 11 9.02301551E-02-1.28554446E-03-2.29298868E-02 2.39115006E-02-2.13006419E-02 29 12 4.98491109E-02-7.83804500E-02-3.72396111E-02 8.74318303E-02 2.61774221E-02 29 13 7.17548102E-03 2.22788648E-03 4.35022345E-02 2.52252372E-02-5.43136263E-02 29 14-1.34518047E-01 2.90687111E-02-1.24396679E-02-1.16376962E-01-6.78447448E-02 -29 15 1.03533451E-02-3.42715003E-03 4.54896864E-02-1.00643202E-01 9.73398036E-02 +29 15 1.03533451E-02-3.42715004E-03 4.54896864E-02-1.00643202E-01 9.73398036E-02 29 16-4.47079264E-02-2.15428202E-01-1.96613335E-01 5.72094510E-02-2.07364886E-02 29 17-1.04293683E-01 2.57558150E-02-6.10897450E-02 9.44060870E-02-1.21175022E-01 29 18 9.60737634E-02-9.31218410E-02 6.29955960E-02-7.57259244E-02 6.21828770E-02 @@ -4638,220 +4638,220 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 29 22 1.05517195E-01 1.25499671E-02 2.52345063E-02 3.48205138E-02-8.63824634E-02 29 23 1.19639127E-01 6.42020904E-02 2.44699404E-01-1.13076646E-01 9.35343272E-02 29 24 4.11898029E-02 1.58416499E-01 3.50114367E-02 2.69446381E-03 6.06515648E-02 -29 25 1.56824449E-02 4.67379511E-03 5.89737660E-03-5.74565959E-04 1.37018659E-02 -29 26 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2.46733997E-02-4.71319889E-02-1.27887900E-02-9.31300013E-02 5.33772001E-02 41 22 1.56179536E-02 8.15482008E-03 2.56471422E-02 2.26193961E-02-6.03852679E-02 41 23 1.59427283E-01 6.69863883E-02 2.04942426E-01-6.31362038E-02 1.30031142E-01 @@ -4965,8 +4965,8 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 41 25-3.87299713E-02-6.11477825E-02-5.60828640E-02 8.29311978E-02 5.57479940E-02 41 26-1.76502366E-02-1.19415672E-02-3.58692161E-03-1.15672446E-02-3.55161268E-02 41 27-3.53087110E-02-9.01408707E-03-1.57855628E-02 -42 1-2.14350878E-03 5.32744674E-03-1.66243919E-02-1.50608587E-03-5.37413293E-02 -42 2 7.70809093E-03-8.46193244E-03 1.35248909E-02-2.13078644E-02-2.69171637E-03 +42 1-2.14350878E-03 5.32744674E-03-1.66243919E-02-1.50608588E-03-5.37413293E-02 +42 2 7.70809092E-03-8.46193243E-03 1.35248908E-02-2.13078644E-02-2.69171637E-03 42 3 5.38120933E-03 9.69915249E-03-4.90969168E-02-8.00539283E-02 9.80021098E-03 42 4 1.74352183E-02-2.60646189E-02-5.43336395E-02 2.63802553E-04-5.42681501E-04 42 5 2.16078897E-02-3.88219596E-02-7.60108203E-02-6.31260135E-03 1.65949003E-02 @@ -4974,79 +4974,79 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 42 7-1.68719493E-02-1.02766074E-01-1.07562371E-02 1.31894593E-02-1.30641173E-02 42 8-6.72411157E-02-3.09980411E-03 5.34013868E-03 2.55420516E-02-4.55655715E-03 42 9 1.69419262E-02 2.68618873E-02 1.44944976E-02 1.25145421E-03 1.29850707E-02 -42 10 3.45797852E-03-8.95426985E-03 3.17953210E-02-2.52057330E-02 7.90896690E-03 -42 11-6.56374640E-03 9.78830040E-03-3.38466467E-02-8.07712467E-03-1.75957221E-03 +42 10 3.45797852E-03-8.95426985E-03 3.17953210E-02-2.52057330E-02 7.90896689E-03 +42 11-6.56374639E-03 9.78830040E-03-3.38466467E-02-8.07712468E-03-1.75957221E-03 42 12 2.35955371E-03-1.65840847E-02 1.45050063E-02-6.22688128E-02 1.38614963E-02 42 13 7.26145055E-03 1.46865599E-03-3.40781580E-02-7.14984082E-04 1.96692585E-03 -42 14-6.15171794E-02 1.22058953E-01 3.92405869E-01 9.26837737E-04-4.83809731E-02 +42 14-6.15171794E-02 1.22058953E-01 3.92405869E-01 9.26837736E-04-4.83809731E-02 42 15 9.50980553E-02 3.02562479E-01-1.39170165E-03 2.54355149E-03 5.27123074E-02 -42 16 5.50040986E-02-2.48698649E-03 1.16842493E-02 3.54524041E-02 4.36695020E-02 -42 17-7.07941161E-03 7.72562391E-04-2.30125556E-03 7.98473571E-02-1.26587851E-01 -42 18-3.49409671E-01 1.46228659E-03 7.06142244E-02-1.08387256E-01-3.01213113E-01 +42 16 5.50040985E-02-2.48698649E-03 1.16842493E-02 3.54524041E-02 4.36695020E-02 +42 17-7.07941161E-03 7.72562390E-04-2.30125556E-03 7.98473571E-02-1.26587851E-01 +42 18-3.49409671E-01 1.46228660E-03 7.06142244E-02-1.08387256E-01-3.01213113E-01 42 19-3.48936075E-04 1.55193009E-03-3.29518712E-02 5.84844623E-02 1.51674421E-01 42 20-1.34128488E-02-1.72019314E-02 2.65046917E-02 1.03330796E-01-6.11491977E-03 42 21 1.88146384E-02-5.30182238E-03 9.15231756E-03-3.29357065E-02 2.57663982E-03 42 22 1.07794372E-02 1.25477390E-02-1.37876996E-02 7.72294170E-03-1.80184424E-02 42 23 2.82109240E-02-7.10103958E-02 6.49731647E-02-3.53661128E-02 2.56740806E-02 -42 24-6.20292854E-02 5.29562128E-02 2.57968754E-03 3.26917004E-04-1.61949170E-02 +42 24-6.20292854E-02 5.29562128E-02 2.57968754E-03 3.26917003E-04-1.61949170E-02 42 25-1.01226814E-02-1.18391396E-02-1.39253394E-02 8.00980153E-03 6.19411880E-03 -42 26 7.65688093E-03 5.64969885E-03-1.55987642E-03-1.24780062E-03-1.00346138E-03 -42 27-5.73451080E-03-1.18453202E-02-1.83905552E-02 +42 26 7.65688093E-03 5.64969885E-03-1.55987642E-03-1.24780063E-03-1.00346138E-03 +42 27-5.73451079E-03-1.18453202E-02-1.83905552E-02 43 1 4.05248309E-03-8.29253648E-03 4.97317160E-02-6.65557649E-02 1.30739670E-02 -43 2-4.59219971E-02 6.37762815E-02-6.29356524E-02 1.88778969E-02 1.31131851E-02 +43 2-4.59219970E-02 6.37762815E-02-6.29356524E-02 1.88778969E-02 1.31131851E-02 43 3-2.57737847E-02 7.04654999E-02 6.92553619E-02-3.76319135E-02-6.37741263E-02 43 4 5.87352740E-03 2.86373480E-02-3.07089693E-02 5.55015488E-04-2.01883454E-03 -43 5-3.89719163E-04 3.42964564E-02-4.06922398E-02 1.12923872E-02-1.08939378E-02 +43 5-3.89719162E-04 3.42964564E-02-4.06922398E-02 1.12923872E-02-1.08939378E-02 43 6 1.50534273E-02-2.80495327E-02-9.37406307E-03 1.94284298E-02-3.67514991E-02 43 7-6.67410398E-02-1.59785392E-02 4.00648308E-02-3.56965409E-02-4.03285205E-02 -43 8-1.27365471E-02-1.38809440E-04 1.28280283E-03 8.97153844E-03 4.35062038E-02 -43 9-7.08389305E-03-4.91003741E-03 7.22812539E-03 1.92849781E-02 1.59771441E-03 +43 8-1.27365470E-02-1.38809440E-04 1.28280283E-03 8.97153844E-03 4.35062038E-02 +43 9-7.08389305E-03-4.91003741E-03 7.22812539E-03 1.92849781E-02 1.59771440E-03 43 10-2.07578143E-02 3.90102026E-02-8.59542600E-02 4.15404343E-02-2.29743173E-02 43 11 1.37828940E-01 5.96226379E-03 4.45036629E-02-8.32704426E-03 4.32545209E-03 -43 12-6.82424137E-03-1.13907714E-02-9.40534742E-02 3.07798497E-02-3.22633683E-02 +43 12-6.82424138E-03-1.13907714E-02-9.40534742E-02 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1.18592816E-02-5.37595676E-04-3.40344739E-04 +43 21-2.44901902E-03-1.04342275E-02-1.22626167E-01 2.94656549E-02 8.30420336E-03 43 22 1.15355846E-03-7.85628745E-02 1.56099569E-02 1.96065508E-03-4.73304431E-03 -43 23 2.38004528E-02 4.02872977E-01-8.71607174E-02-1.31913653E-02 1.57863338E-02 +43 23 2.38004528E-02 4.02872977E-01-8.71607174E-02-1.31913653E-02 1.57863339E-02 43 24 3.40341426E-01-7.64798284E-02-2.12819759E-02-3.56228050E-03 4.96988439E-02 -43 25 1.34851671E-02 1.45570440E-02 2.34300688E-02-4.69384672E-03-2.54215080E-04 -43 26-4.48324827E-02-3.73712207E-02-3.21266946E-02-3.67597218E-02-2.79632548E-03 +43 25 1.34851671E-02 1.45570440E-02 2.34300688E-02-4.69384672E-03-2.54215079E-04 +43 26-4.48324827E-02-3.73712207E-02-3.21266946E-02-3.67597218E-02-2.79632549E-03 43 27-2.62628554E-03 2.95257815E-02 4.58217021E-02 -44 1 7.20609551E-03-1.03107691E-02-3.79697523E-02-6.62365718E-03-2.10251068E-02 -44 2-5.51122072E-02-3.77891540E-02-4.94478964E-02-2.89621758E-04 8.11502033E-03 +44 1 7.20609551E-03-1.03107691E-02-3.79697523E-02-6.62365717E-03-2.10251068E-02 +44 2-5.51122072E-02-3.77891540E-02-4.94478963E-02-2.89621765E-04 8.11502033E-03 44 3-1.79397254E-02 3.30972283E-02 7.45938760E-02-3.47354904E-02 2.78867435E-02 -44 4 8.84023589E-03 1.35162908E-02-1.55425804E-02-2.92831885E-04-1.29204266E-06 +44 4 8.84023589E-03 1.35162908E-02-1.55425804E-02-2.92831885E-04-1.29204111E-06 44 5 2.76639226E-02 2.09680078E-02-3.08155102E-02 4.73632109E-02 1.24760270E-02 44 6-2.71477061E-03-1.80899033E-02 2.70154784E-03-4.90027345E-03-1.26562060E-02 -44 7-2.33044155E-02-2.06568743E-02-2.03134231E-02-7.09324353E-03-1.00101346E-02 +44 7-2.33044155E-02-2.06568743E-02-2.03134231E-02-7.09324354E-03-1.00101346E-02 44 8-1.55601488E-02 3.73624429E-03-4.66444429E-03-3.39721776E-02-7.35208978E-03 -44 9-4.17971795E-02-3.38193427E-02-2.54694005E-02-9.42571654E-03-3.58365913E-02 +44 9-4.17971796E-02-3.38193427E-02-2.54694005E-02-9.42571654E-03-3.58365913E-02 44 10 1.56116156E-02-1.99051428E-02 4.62866044E-02 1.76595543E-01-5.13937463E-02 44 11-1.80043152E-01 6.97869902E-02 2.43156291E-01-7.02534826E-02-5.07675120E-03 44 12 1.52390020E-02 1.45963020E-02-1.01417433E-01 4.58633656E-02-6.80524945E-02 44 13-6.82560538E-02-6.36193071E-02 1.49481835E-02-7.76923559E-05 5.72516157E-03 44 14 4.35073639E-01 2.89518189E-01 4.90975980E-03-3.10099055E-02 3.14653715E-01 44 15 1.97078971E-01 8.06210918E-03-7.02809355E-04 3.86594801E-03-1.45087716E-01 -44 16-9.49987253E-02 6.36530177E-02-5.13101165E-03-1.03324764E-01-7.40070302E-02 +44 16-9.49987252E-02 6.36530177E-02-5.13101166E-03-1.03324764E-01-7.40070302E-02 44 17 4.90330738E-02-1.16027823E-02 4.46730367E-03 2.11793616E-01-7.01705251E-02 44 18 4.78986102E-02 1.82308395E-01 2.12771365E-01-5.90487534E-02 4.77482131E-02 -44 19 1.14378876E-02-3.26476854E-02-6.11822291E-02-8.31917871E-02 2.01953141E-02 +44 19 1.14378876E-02-3.26476854E-02-6.11822290E-02-8.31917871E-02 2.01953141E-02 44 20 3.72142023E-02 1.81348332E-01 7.36546886E-02 1.50832166E-02 5.37730551E-03 44 21-8.57999933E-03 2.12480920E-02-3.55285806E-02 1.93269057E-02-3.94166935E-02 44 22-3.82427446E-02-1.24993995E-02 3.88056448E-02-5.86913303E-03 8.96337166E-03 -44 23 3.91005043E-03 1.27380856E-01 4.36339721E-02 4.37072335E-02-1.93684524E-02 -44 24 1.20109040E-01 4.60754036E-02-1.83687739E-02-3.56593616E-02-9.15854189E-04 -44 25 1.82565216E-02 3.56560020E-02 3.79845567E-02 2.09434414E-02 1.48204808E-02 -44 26-2.32684188E-02-1.96139539E-02 1.43809399E-02-9.89535939E-04-9.43238378E-03 +44 23 3.91005044E-03 1.27380856E-01 4.36339721E-02 4.37072335E-02-1.93684524E-02 +44 24 1.20109040E-01 4.60754036E-02-1.83687739E-02-3.56593616E-02-9.15854196E-04 +44 25 1.82565216E-02 3.56560020E-02 3.79845566E-02 2.09434414E-02 1.48204808E-02 +44 26-2.32684188E-02-1.96139539E-02 1.43809399E-02-9.89535938E-04-9.43238379E-03 44 27 1.03069238E-03 2.04673913E-02 2.42650385E-02 -45 1 6.12110738E-04 1.06538833E-03-4.23907823E-02 1.39436483E-02 2.87707412E-02 +45 1 6.12110739E-04 1.06538833E-03-4.23907823E-02 1.39436483E-02 2.87707412E-02 45 2-5.41662721E-04-3.00278530E-02 5.48253670E-03 2.10236978E-02 5.83670775E-03 45 3-1.65419143E-02 4.53843218E-02 3.32470418E-02-8.94868402E-04-1.45880366E-02 45 4-3.74591648E-03 1.82211706E-02-4.21549243E-03-1.20210048E-04 9.12707882E-04 @@ -5055,7 +5055,7 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 45 7 4.81242937E-03 2.72363924E-02 1.79252431E-02-2.78166843E-02 3.40049385E-03 45 8 2.02681957E-02-2.05678486E-02 3.36895349E-02 1.73736852E-01 2.85066410E-02 45 9 1.27550677E-01 1.53237985E-01 1.02746603E-01 2.22739907E-02 1.03191386E-01 -45 10 5.78303501E-03-1.42408579E-02 4.05917381E-02 3.95498388E-02 4.12264418E-03 +45 10 5.78303501E-03-1.42408579E-02 4.05917381E-02 3.95498388E-02 4.12264417E-03 45 11-6.28544253E-02 1.68556909E-02 3.21847296E-02 2.23279263E-03-2.45244007E-03 45 12-3.29986004E-03-4.90944036E-02-4.07846441E-02-3.46350164E-02 1.11253722E-02 45 13 2.01460088E-03-2.81967034E-02 5.48976247E-03-1.69462255E-04 1.70063770E-03 @@ -5065,7 +5065,7 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 45 17-9.11093526E-02-2.75484203E-03 9.97346756E-04 6.11228473E-02-1.67908085E-02 45 18 2.48026423E-02 4.60881192E-02 6.05840520E-02-1.86377093E-02 2.25561875E-02 45 19 5.08938253E-03-1.45644781E-02-1.92907043E-02-3.30175240E-02-6.46814195E-04 -45 20-1.52452367E-02 3.78358990E-02 7.36389317E-03 2.57734929E-03-2.07160166E-02 +45 20-1.52452367E-02 3.78358990E-02 7.36389318E-03 2.57734929E-03-2.07160166E-02 45 21 4.42664820E-02-1.17374828E-01-1.54396461E-02-3.55921963E-02 1.17414886E-01 45 22 9.22793247E-02-3.29414400E-02-1.15695119E-01 1.40202736E-02-9.99244110E-03 45 23 9.42843576E-02-1.52371526E-02-2.12831802E-01-1.83865935E-01 1.28138604E-01 @@ -5073,382 +5073,382 @@ E(RHF)= -644.6733667551, E(NUC)= 781.4176084492, 9 ITERS 45 25-1.89095353E-03-5.35461148E-03-9.01723025E-03 1.81193384E-02 1.16694798E-02 45 26-1.60209817E-02-1.50889659E-02-5.42764104E-02-6.41915799E-02 3.74894517E-03 45 27-3.36695921E-02-5.27159608E-02-5.70755316E-02 -46 1-3.69738250E-05 2.43592184E-04-2.37283348E-02 5.67137563E-02 1.69859696E-01 -46 2 2.54913569E-03-2.13420849E-02 4.15729271E-02 1.22607561E-01-1.17993506E-03 +46 1-3.69738249E-05 2.43592184E-04-2.37283348E-02 5.67137563E-02 1.69859696E-01 +46 2 2.54913568E-03-2.13420849E-02 4.15729271E-02 1.22607561E-01-1.17993506E-03 46 3 1.40068931E-03 2.27811130E-02-7.18802945E-02-1.97346933E-01 1.25838167E-02 46 4 2.22264323E-02-6.29515130E-02-1.60678467E-01-1.02822693E-04-4.58654290E-05 46 5 1.38876765E-02-3.56417862E-02-1.01512023E-01 1.08522409E-03 1.15111066E-02 46 6-2.87934005E-02-7.97247647E-02 4.52508353E-04-1.94453329E-03 4.18893332E-02 46 7-8.93720298E-02-2.76007152E-01-1.58081115E-03 3.51732885E-02-7.33606931E-02 -46 8-2.28146231E-01-2.31552967E-05-2.58679390E-04 2.31477596E-03-1.54521559E-03 -46 9 1.67774435E-03-1.76697822E-03 3.17744955E-03 2.80396390E-03-6.82582167E-04 -46 10 2.95595878E-04 9.47987402E-04-4.30109110E-02 9.24314124E-02 3.13097389E-01 +46 8-2.28146231E-01-2.31552968E-05-2.58679390E-04 2.31477596E-03-1.54521559E-03 +46 9 1.67774435E-03-1.76697822E-03 3.17744955E-03 2.80396390E-03-6.82582166E-04 +46 10 2.95595877E-04 9.47987403E-04-4.30109110E-02 9.24314124E-02 3.13097389E-01 46 11-7.03060541E-03-4.32391841E-02 8.98741691E-02 2.79041741E-01 7.94757288E-04 -46 12-1.96382106E-03-4.59998021E-03 3.35059099E-02 8.51984020E-02-5.41067798E-03 -46 13-1.44414061E-02 1.61765821E-02 5.35802457E-02 3.10306601E-04-7.44802290E-04 +46 12-1.96382106E-03-4.59998021E-03 3.35059099E-02 8.51984020E-02-5.41067797E-03 +46 13-1.44414060E-02 1.61765821E-02 5.35802457E-02 3.10306601E-04-7.44802290E-04 46 14 2.67927047E-02-6.01172537E-02-1.61981387E-01-3.00757008E-03 2.26060637E-02 46 15-5.08792997E-02-1.36446803E-01 8.39738067E-04-2.87630398E-03 1.42573005E-03 46 16 1.63764814E-02-1.67742668E-02 1.27910950E-03 2.62364977E-03 1.23593247E-02 -46 17-1.32091442E-02 2.48596512E-05-1.72094212E-04 4.62738013E-03-6.61052575E-03 -46 18-2.14617299E-02 3.15870670E-04 3.40504600E-03-4.57857314E-03-1.55708415E-02 +46 17-1.32091442E-02 2.48596511E-05-1.72094212E-04 4.62738013E-03-6.61052575E-03 +46 18-2.14617299E-02 3.15870669E-04 3.40504600E-03-4.57857314E-03-1.55708415E-02 46 19-6.07572620E-04 1.35387530E-03 8.20775061E-04 3.81620621E-03-7.24043447E-04 46 20 7.37279290E-03 6.69327047E-03-5.87316214E-03-1.97089087E-02 3.36718222E-03 46 21-9.08886562E-03-1.50937419E-02 1.24358276E-02 1.42674953E-02-9.40365696E-03 46 22-4.88219867E-03 5.80968905E-04-2.71917768E-03-4.07867422E-03 1.03710930E-02 46 23-1.01942337E-02-2.37238889E-02-3.81267274E-02 1.35021532E-02-9.41390095E-03 46 24-2.09142668E-02-3.52491607E-02-3.18716127E-04 6.13376808E-04-1.22943985E-03 -46 25-8.47913727E-05-9.97134473E-04 7.97456630E-04-6.97749435E-04-9.13097230E-04 +46 25-8.47913722E-05-9.97134473E-04 7.97456629E-04-6.97749435E-04-9.13097231E-04 46 26 1.69556770E-03 1.69821110E-03 1.06627932E-03 4.61794859E-03-8.34598495E-04 46 27 3.43085824E-04-2.13068932E-03-3.26572504E-03 47 1 6.20852041E-04-2.63392586E-03 3.59497329E-02-7.37154863E-02-2.26784268E-01 47 2-1.01260324E-02 3.11034368E-02-6.57707673E-02-1.89409437E-01-7.65353255E-04 -47 3 3.94976978E-04-3.64547352E-02 7.58973839E-02 2.37927242E-01 1.76267480E-02 -47 4-2.49615624E-02 4.97862090E-02 2.07007768E-01 6.11798763E-05-1.51514556E-03 -47 5 4.01204003E-02-9.25947330E-02-2.82014611E-01 7.26942576E-03 2.94868322E-02 +47 3 3.94976977E-04-3.64547352E-02 7.58973839E-02 2.37927242E-01 1.76267480E-02 +47 4-2.49615624E-02 4.97862090E-02 2.07007768E-01 6.11798764E-05-1.51514556E-03 +47 5 4.01204003E-02-9.25947330E-02-2.82014611E-01 7.26942577E-03 2.94868322E-02 47 6-7.80517646E-02-2.40236849E-01 7.36368574E-04-2.34636307E-03 1.07960876E-02 47 7-1.36605037E-02-4.41798989E-02-1.08303000E-02 8.65971140E-03-7.61376463E-03 47 8-3.76785466E-02-6.80139921E-04 1.56764851E-03 1.24692564E-02 3.08434438E-03 -47 9 6.52944302E-03-1.27301764E-02 8.95427788E-03 5.60582250E-04 3.51026701E-04 -47 10-2.04530247E-04-3.27752059E-04-1.08665278E-02 1.91378860E-02 5.71079576E-02 -47 11 1.05377369E-02 4.81258465E-04 3.75403132E-02 4.90563406E-02 2.42922358E-03 +47 9 6.52944302E-03-1.27301764E-02 8.95427788E-03 5.60582249E-04 3.51026701E-04 +47 10-2.04530247E-04-3.27752058E-04-1.08665278E-02 1.91378860E-02 5.71079576E-02 +47 11 1.05377369E-02 4.81258467E-04 3.75403132E-02 4.90563406E-02 2.42922358E-03 47 12-7.61207479E-03-1.52404906E-02 9.27186416E-02 2.83879326E-01-1.29763369E-02 47 13-5.80916419E-02 6.67956193E-02 2.08289875E-01 7.91802631E-05-1.74909746E-05 -47 14 4.50853897E-03-5.08715456E-03-1.28764724E-02-2.03546075E-03 3.77903061E-03 +47 14 4.50853897E-03-5.08715455E-03-1.28764724E-02-2.03546075E-03 3.77903061E-03 47 15-5.70943063E-03-1.20851709E-02 1.91019309E-03-7.79915346E-03 1.99708972E-02 -47 16-6.38091323E-03-4.30446400E-02 1.18618644E-02 2.05582076E-02-4.34440778E-03 -47 17-3.66831126E-02 7.54921868E-04-1.91361999E-03 4.31648398E-03-7.54420341E-03 +47 16-6.38091324E-03-4.30446400E-02 1.18618644E-02 2.05582076E-02-4.34440779E-03 +47 17-3.66831126E-02 7.54921867E-04-1.91361999E-03 4.31648398E-03-7.54420341E-03 47 18-1.05994272E-02-4.29222757E-03 2.01680330E-03-4.14292144E-03-8.85053656E-03 47 19-6.35935623E-04 1.83621822E-04-1.39424265E-03 4.33752501E-03 6.41406197E-03 -47 20 1.85167015E-02 3.11758586E-03 4.78511472E-03-3.27180654E-03 1.16663230E-02 +47 20 1.85167015E-02 3.11758586E-03 4.78511473E-03-3.27180654E-03 1.16663230E-02 47 21-3.22113024E-02-5.42289531E-02 1.01222134E-02 5.56111537E-02-2.64017529E-02 47 22-2.66335484E-02-3.44794711E-03-1.57156044E-02-1.37672300E-02 3.54195668E-02 47 23-2.89244420E-02-5.29563972E-02-1.38199195E-01 4.26311649E-02-2.46401801E-02 -47 24-4.95625568E-02-1.31585795E-01 1.67463699E-03 2.05405420E-03 4.23954759E-04 -47 25 3.16509954E-04 1.86614785E-03 1.12939905E-02-9.21016613E-04 4.37554142E-04 +47 24-4.95625567E-02-1.31585795E-01 1.67463699E-03 2.05405420E-03 4.23954759E-04 +47 25 3.16509954E-04 1.86614785E-03 1.12939905E-02-9.21016612E-04 4.37554142E-04 47 26 1.29923448E-03 1.40201070E-03-3.43937096E-03 7.51725775E-04-2.88013771E-03 47 27-2.57876030E-04-1.36546307E-03 2.17513137E-03 $END $GRAD E= -644.6733667551 GMAX= 0.0269161 GRMS= 0.0058285 -CARBON 6. -3.6792065651E-03 -5.7201257582E-04 1.1577652808E-04 -CARBON 6. -5.7194688946E-04 -3.7113571044E-03 -1.6854579296E-04 -CARBON 6. -1.0568207250E-03 -3.5423045170E-04 -3.3106365778E-04 -CARBON 6. -5.4134639389E-04 -1.9507363797E-04 7.5040091743E-04 -CARBON 6. -1.0397949540E-03 -8.7311905602E-04 -4.2407408556E-03 -CARBON 6. 5.0832743958E-03 3.8296637579E-03 -5.4626782405E-04 -CARBON 6. 1.3694146076E-02 -5.4634470855E-04 8.6377650487E-04 -OXYGEN 8. -2.1061186231E-03 2.1109674522E-03 -5.6534584885E-04 -OXYGEN 8. -6.2363818456E-03 -6.5426085885E-03 -2.6916104103E-02 -OXYGEN 8. -9.5549012609E-03 -3.6944110695E-03 -2.3245554338E-03 -CARBON 6. 8.8500732965E-03 -3.7075806156E-04 7.6876087240E-04 -CARBON 6. 2.0640228743E-03 9.8082491752E-03 2.5718011906E-02 -OXYGEN 8. -6.8407851251E-03 -2.4443272836E-03 1.6355175930E-03 -HYDROGEN 1. 1.6543303692E-03 9.8840776183E-04 -2.4053524821E-06 -HYDROGEN 1. 1.8871448403E-03 1.3916763965E-03 -1.5555929634E-05 -HYDROGEN 1. 1.3308494921E-03 5.4760527223E-04 -2.0217129116E-04 -HYDROGEN 1. -7.1391704450E-05 -9.6328513576E-06 4.0690944877E-06 -HYDROGEN 1. 2.9776324519E-04 -4.4015464015E-04 3.1423060698E-04 -HYDROGEN 1. -1.1699373090E-03 -1.0865055245E-03 3.2028020639E-03 -HYDROGEN 1. -1.3102146163E-03 -3.9005640996E-04 -3.3122133529E-04 -HYDROGEN 1. -6.8275857470E-04 2.5540221675E-03 2.2706313372E-03 +CARBON 6. -3.6792065665E-03 -5.7201257777E-04 1.1577652809E-04 +CARBON 6. -5.7194689010E-04 -3.7113571054E-03 -1.6854579335E-04 +CARBON 6. -1.0568207238E-03 -3.5423045374E-04 -3.3106365756E-04 +CARBON 6. -5.4134639372E-04 -1.9507364069E-04 7.5040091736E-04 +CARBON 6. -1.0397949497E-03 -8.7311905573E-04 -4.2407408550E-03 +CARBON 6. 5.0832743969E-03 3.8296637561E-03 -5.4626782360E-04 +CARBON 6. 1.3694146073E-02 -5.4634471043E-04 8.6377650456E-04 +OXYGEN 8. -2.1061186218E-03 2.1109674444E-03 -5.6534584844E-04 +OXYGEN 8. -6.2363818533E-03 -6.5426085856E-03 -2.6916104094E-02 +OXYGEN 8. -9.5549012635E-03 -3.6944110746E-03 -2.3245554325E-03 +CARBON 6. 8.8500732971E-03 -3.7075806183E-04 7.6876087426E-04 +CARBON 6. 2.0640228740E-03 9.8082491750E-03 2.5718011904E-02 +OXYGEN 8. -6.8407851236E-03 -2.4443272748E-03 1.6355175854E-03 +HYDROGEN 1. 1.6543303700E-03 9.8840776157E-04 -2.4053521987E-06 +HYDROGEN 1. 1.8871448406E-03 1.3916763961E-03 -1.5555929450E-05 +HYDROGEN 1. 1.3308494921E-03 5.4760527239E-04 -2.0217129114E-04 +HYDROGEN 1. -7.1391704569E-05 -9.6328514541E-06 4.0690944827E-06 +HYDROGEN 1. 2.9776324516E-04 -4.4015464025E-04 3.1423060702E-04 +HYDROGEN 1. -1.1699373088E-03 -1.0865055242E-03 3.2028020640E-03 +HYDROGEN 1. -1.3102146165E-03 -3.9005640983E-04 -3.3122133526E-04 +HYDROGEN 1. -6.8275857469E-04 2.5540221676E-03 2.2706313371E-03 $END -------------------- DATA FROM NSERCH= 2 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0881275417 -0.1977610189 0.3096826320 + CARBON 6.0 2.0881275417 -0.1977610189 0.3096826321 CARBON 6.0 0.7377058233 2.0340797554 -0.6004709496 - CARBON 6.0 2.7901301255 0.9584042823 0.0291843251 - CARBON 6.0 2.1106807699 2.0776326829 -0.4300843764 - CARBON 6.0 -3.6298455553 1.0010350035 -0.0933473321 + CARBON 6.0 2.7901301254 0.9584042823 0.0291843252 + CARBON 6.0 2.1106807698 2.0776326829 -0.4300843764 + CARBON 6.0 -3.6298455553 1.0010350034 -0.0933473319 CARBON 6.0 0.7057439394 -0.2617934190 0.1428399951 - CARBON 6.0 0.0459171261 0.8777859943 -0.3047643910 - OXYGEN 8.0 0.6779682020 -2.5156016446 0.8898020569 - OXYGEN 8.0 -1.9305661409 1.3817963727 1.5919544812 - OXYGEN 8.0 -1.2637299915 -1.6370185256 0.2440736685 - CARBON 6.0 0.0689708371 -1.5543074521 0.4601665810 - CARBON 6.0 -2.2495792748 1.1164049205 0.4529954641 - OXYGEN 8.0 -1.3256463675 0.8856327768 -0.5297080535 - HYDROGEN 1.0 -1.6133285173 -2.4949406695 0.4693828554 - HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671508 - HYDROGEN 1.0 0.1971876974 2.8850936970 -0.9565334312 - HYDROGEN 1.0 3.8510866697 0.9859401658 0.1667450097 - HYDROGEN 1.0 2.6441932098 2.9790128381 -0.6534429259 - HYDROGEN 1.0 -3.7732372313 0.0135686813 -0.5053349550 - HYDROGEN 1.0 -4.3372729185 1.1667352311 0.7024878020 - HYDROGEN 1.0 -3.7868328340 1.7361169482 -0.8696048593 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:01:45 2014 + CARBON 6.0 0.0459171261 0.8777859943 -0.3047643911 + OXYGEN 8.0 0.6779682019 -2.5156016446 0.8898020569 + OXYGEN 8.0 -1.9305661407 1.3817963727 1.5919544811 + OXYGEN 8.0 -1.2637299916 -1.6370185255 0.2440736684 + CARBON 6.0 0.0689708370 -1.5543074521 0.4601665810 + CARBON 6.0 -2.2495792747 1.1164049205 0.4529954641 + OXYGEN 8.0 -1.3256463675 0.8856327767 -0.5297080535 + HYDROGEN 1.0 -1.6133285174 -2.4949406694 0.4693828553 + HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671509 + HYDROGEN 1.0 0.1971876974 2.8850936969 -0.9565334313 + HYDROGEN 1.0 3.8510866696 0.9859401659 0.1667450098 + HYDROGEN 1.0 2.6441932098 2.9790128382 -0.6534429258 + HYDROGEN 1.0 -3.7732372314 0.0135686812 -0.5053349548 + HYDROGEN 1.0 -4.3372729185 1.1667352311 0.7024878022 + HYDROGEN 1.0 -3.7868328341 1.7361169481 -0.8696048592 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:06:42 2014 C9H8O4 -E(RHF)= -644.6745535663, E(NUC)= 783.6329649599, 10 ITERS +E(RHF)= -644.6745535663, E(NUC)= 783.6329649680, 10 ITERS $VEC - 1 1 5.64836127E-07-8.70919537E-05 1.99006120E-04 1.91140736E-04-3.58722469E-05 + 1 1 5.64836126E-07-8.70919537E-05 1.99006120E-04 1.91140736E-04-3.58722469E-05 1 2-3.89575683E-03 6.40983021E-04-9.75375869E-04 3.83545539E-04-6.58887570E-06 - 1 3-5.91717683E-05 5.58351955E-05 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4.90438818E-02-1.06303631E-02-2.63331076E-02 9.92235643E-03 6.01220644E-02 -22 12-1.30356670E-01-7.30556965E-03-7.14263402E-02 2.91022905E-02-7.74413440E-02 -22 13-2.05590079E-02-1.70315828E-02 2.41312305E-04 4.10385525E-02-9.23066886E-02 +22 12-1.30356670E-01-7.30556966E-03-7.14263402E-02 2.91022905E-02-7.74413440E-02 +22 13-2.05590079E-02-1.70315828E-02 2.41312308E-04 4.10385525E-02-9.23066886E-02 22 14-2.31062166E-03 4.55734271E-02-1.52069355E-02-1.17894592E-01-4.07652442E-03 -22 15 1.87952466E-02-6.61311154E-03 6.46597458E-03-1.34185852E-02 1.47579671E-02 -22 16-6.01448772E-03-1.07279145E-02-2.45939340E-02 8.28317846E-03-3.15082960E-03 +22 15 1.87952466E-02-6.61311155E-03 6.46597458E-03-1.34185852E-02 1.47579671E-02 +22 16-6.01448773E-03-1.07279145E-02-2.45939340E-02 8.28317846E-03-3.15082960E-03 22 17-3.94442146E-03 2.44218774E-02-5.65192842E-02 1.65678961E-01 1.43779688E-01 -22 18-1.70737283E-02-7.08067259E-02 8.12238876E-02 6.86302432E-02-6.90837620E-03 +22 18-1.70737283E-02-7.08067259E-02 8.12238876E-02 6.86302432E-02-6.90837619E-03 22 19-9.36843849E-02 2.20087367E-01-2.87738078E-02 1.42051414E-01-5.17836753E-02 22 20 1.46476238E-01 1.43863411E-02 4.93423590E-02-1.44950333E-02-1.64185307E-02 22 21 4.06147729E-02 5.17315755E-02-1.65139056E-02-3.74610483E-02 1.59092448E-02 -22 22 1.04273772E-03 7.38381751E-04 7.05553506E-03-6.54657872E-03 1.68320272E-02 +22 22 1.04273772E-03 7.38381750E-04 7.05553506E-03-6.54657872E-03 1.68320272E-02 22 23-1.02066962E-01-2.17644788E-02 4.16684011E-02 1.67112900E-02-6.60439657E-02 22 24-1.10847443E-02 2.31939908E-02-1.22740271E-01-2.66522608E-02-4.94498417E-02 22 25-1.20895148E-02-1.36408768E-03 2.43894583E-03-7.66839591E-03-2.52942146E-03 @@ -5783,20 +5783,20 @@ E(RHF)= -644.6745535663, E(NUC)= 783.6329649599, 10 ITERS 23 6 1.46609884E-02-1.53025333E-03-7.29184719E-03 1.62266300E-02 1.44372815E-01 23 7-6.56916656E-02 3.99202134E-02 3.21875413E-02 2.12118779E-02-9.07931041E-03 23 8 6.82911527E-03-5.51923158E-02 1.00223597E-01-6.06502238E-02-5.06889357E-04 -23 9 3.84657343E-03 1.29614776E-01-1.00771528E-02 5.68114470E-04 1.08413518E-03 -23 10 2.21602601E-02-4.36718193E-02-1.49827296E-01 4.39409082E-02-3.89083192E-02 -23 11-6.19617892E-02-4.64820820E-02-2.72313437E-02-4.07015463E-03-5.72408736E-02 -23 12 1.24646394E-01-1.21188786E-01-8.86226840E-02-8.44961727E-03 8.60725438E-02 -23 13 2.76026187E-02-2.85147288E-02 1.70195938E-02-1.88060603E-03 4.33782789E-03 -23 14-2.75041125E-02-1.18857750E-02-7.34933774E-04 1.46020237E-02-1.37622836E-02 +23 9 3.84657344E-03 1.29614776E-01-1.00771528E-02 5.68114470E-04 1.08413518E-03 +23 10 2.21602601E-02-4.36718193E-02-1.49827295E-01 4.39409082E-02-3.89083192E-02 +23 11-6.19617891E-02-4.64820820E-02-2.72313437E-02-4.07015464E-03-5.72408736E-02 +23 12 1.24646394E-01-1.21188786E-01-8.86226840E-02-8.44961728E-03 8.60725438E-02 +23 13 2.76026187E-02-2.85147288E-02 1.70195938E-02-1.88060603E-03 4.33782790E-03 +23 14-2.75041125E-02-1.18857750E-02-7.34933773E-04 1.46020237E-02-1.37622836E-02 23 15-2.84439748E-03-1.79453203E-03-2.06202675E-02 4.33933591E-02-2.84884626E-02 -23 16 4.10893657E-03 3.89103650E-02 7.64401573E-02-1.53760193E-02 7.84576071E-04 +23 16 4.10893658E-03 3.89103650E-02 7.64401573E-02-1.53760193E-02 7.84576072E-04 23 17 1.42385561E-02 1.02092216E-02-2.17395080E-02 8.45767520E-02 5.94412123E-02 -23 18-6.33327295E-03-4.11247607E-02 3.98378960E-02 3.22269597E-02-5.20570306E-03 -23 19-1.75309225E-02 4.31444881E-02-6.50793079E-02-4.10618723E-03-1.07852035E-02 -23 20 1.52398445E-03-2.74903959E-02-4.14574568E-03-1.78898936E-03 5.00399537E-02 +23 18-6.33327295E-03-4.11247607E-02 3.98378959E-02 3.22269597E-02-5.20570305E-03 +23 19-1.75309225E-02 4.31444880E-02-6.50793079E-02-4.10618724E-03-1.07852035E-02 +23 20 1.52398444E-03-2.74903959E-02-4.14574568E-03-1.78898936E-03 5.00399537E-02 23 21-1.19476641E-01-9.43403980E-02 1.20736047E-02 9.73004207E-02-7.18451018E-02 -23 22-4.30208730E-03-3.72132253E-03-2.31641515E-03-1.97408427E-03 1.26333330E-03 +23 22-4.30208730E-03-3.72132253E-03-2.31641514E-03-1.97408427E-03 1.26333330E-03 23 23 2.37752576E-01-6.27462877E-02-7.92160658E-02 2.36155814E-02 1.50399264E-01 23 24-3.39283556E-02-4.36161454E-02-5.44363709E-02-1.44345756E-02-5.69169978E-02 23 25-1.04537779E-02-7.05965242E-02-2.77725847E-02 8.50687753E-02 2.29351440E-02 @@ -5804,7 +5804,7 @@ E(RHF)= -644.6745535663, E(NUC)= 783.6329649599, 10 ITERS 23 27 2.67534146E-02 4.38658995E-02 1.06622425E-02 24 1-5.66682515E-02 1.18547923E-01 1.18183198E-01-2.54871741E-02 2.29534487E-02 24 2 1.15200748E-01 5.28327779E-02-1.08491609E-02 1.04112948E-02-6.50457131E-02 -24 3 1.34661885E-01-1.01211734E-01 3.62590339E-02-2.79794511E-02 1.08060328E-01 +24 3 1.34661885E-01-1.01211734E-01 3.62590339E-02-2.79794512E-02 1.08060328E-01 24 4-4.78827810E-02 3.50392726E-02-1.92486119E-02-1.49305617E-02 3.27044336E-02 24 5 3.14018766E-02-1.27042456E-01 4.54180829E-02 1.35828318E-02 1.97279064E-02 24 6-1.66907671E-02 7.97087427E-03 4.96076872E-02-1.02147601E-01-5.89572296E-02 @@ -5814,51 +5814,51 @@ E(RHF)= -644.6745535663, E(NUC)= 783.6329649599, 10 ITERS 24 10 6.36478324E-02-1.29751050E-01 3.62294836E-02-1.52929045E-01 4.89305101E-02 24 11-1.15505653E-01 2.31980514E-02-3.61131547E-02 1.12435997E-02 2.44346249E-02 24 12-5.35683038E-02-8.66685683E-02 2.02957999E-01-8.81773800E-02-3.17398865E-02 -24 13-3.28328700E-03 3.94857901E-02-1.40949847E-02 3.48230491E-02-7.73091434E-02 -24 14-3.77138180E-02 4.09010335E-02-2.19692439E-02-1.18725883E-01-1.57033583E-02 +24 13-3.28328699E-03 3.94857901E-02-1.40949847E-02 3.48230491E-02-7.73091434E-02 +24 14-3.77138180E-02 4.09010334E-02-2.19692439E-02-1.18725883E-01-1.57033583E-02 24 15 1.73476983E-02-9.53375234E-03-1.06799441E-02 2.29724626E-02-1.06787815E-02 -24 16 1.59520848E-02 1.85892506E-02 3.87923913E-02-5.71673481E-03 7.16447638E-03 +24 16 1.59520848E-02 1.85892506E-02 3.87923913E-02-5.71673481E-03 7.16447639E-03 24 17 7.15699343E-03 1.42860249E-02-3.52239046E-02 2.15585549E-01 1.22334444E-01 -24 18-5.39226757E-03-3.47517026E-02 1.19050216E-01 6.58591916E-02-2.78084904E-03 +24 18-5.39226756E-03-3.47517026E-02 1.19050216E-01 6.58591916E-02-2.78084903E-03 24 19-6.55956238E-02 1.59679548E-01-1.00043142E-01 1.19431237E-02-2.53494440E-02 -24 20 1.00407581E-01 2.62230722E-03 1.13545014E-02-3.91556977E-03 2.15610669E-02 +24 20 1.00407581E-01 2.62230721E-03 1.13545014E-02-3.91556977E-03 2.15610669E-02 24 21-5.25165582E-02-2.84026866E-02 2.85736027E-02 2.76592348E-02-3.16071220E-02 24 22-3.02415401E-03 9.48363950E-03-1.41819448E-03-9.01024758E-03 2.06786657E-02 24 23 7.59254882E-02 6.86863200E-02-6.69718189E-02 3.32411289E-02 4.52460732E-02 24 24 4.03541178E-02-3.89006970E-02-1.23217961E-01-3.62475290E-02 8.69845160E-02 -24 25 2.12695565E-02 9.80617813E-02 2.96237068E-02 2.85642760E-02 9.23897039E-03 +24 25 2.12695565E-02 9.80617813E-02 2.96237068E-02 2.85642760E-02 9.23897038E-03 24 26-4.95792071E-02-1.29165729E-02 1.01724265E-02 8.69434604E-04 2.03068975E-02 24 27 1.07008521E-02 1.71571794E-02 7.81051600E-03 25 1 2.75374883E-02-5.92791385E-02 5.97097778E-02 1.28754665E-01-3.10986799E-02 25 2-3.47220006E-02 2.31561977E-03 7.19349373E-02-2.29353879E-02-7.05092097E-03 25 3 1.60853089E-02-6.58468579E-02-1.18004324E-01 3.94854860E-02-1.51450272E-02 -25 4-1.91063935E-03-1.32786726E-02 1.00014365E-02-4.13417716E-02 8.45918395E-02 +25 4-1.91063934E-03-1.32786726E-02 1.00014365E-02-4.13417716E-02 8.45918395E-02 25 5-6.41069244E-03-4.65684705E-02 1.51639520E-02 3.48673518E-02 2.65149292E-02 25 6-6.87554309E-03 6.34719710E-03 5.57732929E-02-1.17913074E-01-8.52259778E-03 25 7-1.06144828E-01 3.63970915E-02-1.02222900E-01-1.65570800E-02-6.48838927E-02 25 8 1.97201240E-02 3.39407981E-02-6.05731143E-02 8.41057116E-02 2.96486472E-03 -25 9 9.81206461E-03-8.38316769E-02 1.76667860E-02 4.93734291E-04 2.92428367E-03 +25 9 9.81206460E-03-8.38316769E-02 1.76667860E-02 4.93734292E-04 2.92428367E-03 25 10 1.62536902E-02-3.32914137E-02-7.54639610E-02 1.42147227E-01-4.62804717E-02 -25 11-3.21285876E-02-2.74096426E-02 2.00105551E-02-3.28958226E-03-3.89371733E-02 +25 11-3.21285876E-02-2.74096426E-02 2.00105552E-02-3.28958226E-03-3.89371733E-02 25 12 8.06856948E-02 1.85667157E-01 1.75362016E-02 5.07558889E-02 1.21304012E-01 -25 13 2.93566611E-02 1.17444444E-02 4.67580275E-03-3.27945222E-03 1.07156719E-02 -25 14-7.98451500E-02-4.33936819E-02 3.05026861E-03 1.62598743E-03-3.91068966E-02 -25 15-2.36125169E-02 2.49916110E-03 3.33013473E-02-7.32946923E-02 1.66733068E-02 +25 13 2.93566611E-02 1.17444444E-02 4.67580276E-03-3.27945222E-03 1.07156719E-02 +25 14-7.98451500E-02-4.33936819E-02 3.05026861E-03 1.62598744E-03-3.91068966E-02 +25 15-2.36125169E-02 2.49916109E-03 3.33013473E-02-7.32946923E-02 1.66733068E-02 25 16-1.62606609E-02-7.35396868E-02-1.19263870E-01 1.21342502E-02-7.64555695E-03 25 17-3.23885233E-02 1.23909978E-02-2.76846703E-02 1.80004114E-01 8.85640549E-02 -25 18 9.81236006E-03-4.23790050E-02 9.65840840E-02 5.04085618E-02 5.32086040E-03 -25 19-1.27293742E-02 3.73690613E-02-1.62694940E-01-7.24376068E-02 3.79497489E-04 +25 18 9.81236008E-03-4.23790050E-02 9.65840840E-02 5.04085618E-02 5.32086041E-03 +25 19-1.27293742E-02 3.73690612E-02-1.62694940E-01-7.24376068E-02 3.79497483E-04 25 20-5.81849398E-03-3.33488992E-02-3.84363124E-02 8.31401911E-03-6.33307495E-02 -25 21 1.55991858E-01 5.36350450E-02-1.53244785E-02-7.33772914E-02 1.00730245E-01 +25 21 1.55991858E-01 5.36350450E-02-1.53244785E-02-7.33772915E-02 1.00730245E-01 25 22-1.95248707E-03 1.00206012E-03-5.81922902E-03 3.43431435E-02-7.79169597E-02 25 23-1.80316156E-01 3.20423506E-02 1.24467469E-01-1.26812891E-01-1.12788718E-01 25 24 1.95076574E-02 7.43935129E-02-9.51559863E-02-3.17676374E-02-6.55731386E-02 -25 25-1.34145525E-02-2.83812990E-02-1.85487101E-02 3.51471923E-02 6.88386885E-03 +25 25-1.34145525E-02-2.83812990E-02-1.85487101E-02 3.51471923E-02 6.88386884E-03 25 26-9.96224992E-02-3.20748303E-02-3.68559873E-02-1.72904068E-02-5.19637072E-02 25 27-3.00681987E-02-3.64709655E-02-1.54560747E-02 26 1 4.97733024E-02-1.06496354E-01 4.01560300E-02-3.72335294E-02 2.07296268E-02 -26 2-6.54734324E-02-1.33989258E-02 7.87321013E-04-8.67668120E-05-1.77244867E-02 -26 3 4.03792969E-02-1.73933611E-01-2.12467285E-02-7.03773392E-03 7.53198833E-03 +26 2-6.54734324E-02-1.33989258E-02 7.87321012E-04-8.67668115E-05-1.77244867E-02 +26 3 4.03792969E-02-1.73933611E-01-2.12467285E-02-7.03773393E-03 7.53198833E-03 26 4-5.30391660E-02 3.30542643E-02-1.34362617E-02-5.44016480E-02 1.13710113E-01 26 5 1.66765709E-01 7.05007652E-02 1.36651606E-03 9.57680878E-02 1.01476626E-01 26 6 1.11950661E-02 1.04463605E-02 3.09075480E-02-6.54799647E-02 1.18304169E-01 @@ -5869,29 +5869,29 @@ E(RHF)= -644.6745535663, E(NUC)= 783.6329649599, 10 ITERS 26 11-2.01519540E-02-4.12726133E-02-3.89852362E-02 1.07192121E-02-1.92603796E-02 26 12 4.39232600E-02 1.22650022E-02 1.15575380E-01-8.31843461E-03 7.37439040E-02 26 13 1.10411970E-02 5.15559702E-02-4.97298058E-03 1.70745258E-02-4.07497880E-02 -26 14 9.26402872E-02 1.16195671E-01-1.81294638E-02-5.26698912E-02 4.58233863E-02 +26 14 9.26402872E-02 1.16195671E-01-1.81294638E-02-5.26698913E-02 4.58233863E-02 26 15 6.01037398E-02-9.47905009E-03 3.53228566E-02-7.90702056E-02-2.30663654E-02 -26 16-5.27966113E-03-1.06816842E-01-1.33220946E-01-8.43913026E-03-7.59477298E-04 +26 16-5.27966113E-03-1.06816842E-01-1.33220946E-01-8.43913026E-03-7.59477299E-04 26 17-4.99993892E-02-5.93154134E-03 1.26110531E-02-1.95009991E-01-7.46875079E-02 -26 18-3.34935807E-03 2.62920634E-02-1.09547174E-01-5.03626624E-02 1.84031457E-03 -26 19-2.32288260E-02 5.24845236E-02 2.16904156E-01 1.31067990E-01 1.82020409E-03 +26 18-3.34935808E-03 2.62920634E-02-1.09547174E-01-5.03626624E-02 1.84031457E-03 +26 19-2.32288261E-02 5.24845236E-02 2.16904156E-01 1.31067990E-01 1.82020411E-03 26 20 6.84822343E-02 6.32865518E-02 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1.27374457E-01-1.07595867E-03 -46 3 1.07920080E-03 2.30477272E-02-7.34221017E-02-2.03564296E-01 1.20697196E-02 -46 4 2.22754128E-02-6.41465223E-02-1.66394209E-01-6.67097656E-05-1.15810211E-04 -46 5 1.24719253E-02-3.27382012E-02-9.35198825E-02 4.82229572E-04 1.04696727E-02 -46 6-2.63927645E-02-7.31369127E-02 4.47906015E-04-1.97952993E-03 3.99806883E-02 +46 3 1.07920079E-03 2.30477272E-02-7.34221017E-02-2.03564296E-01 1.20697196E-02 +46 4 2.22754128E-02-6.41465223E-02-1.66394209E-01-6.67097655E-05-1.15810211E-04 +46 5 1.24719253E-02-3.27382012E-02-9.35198825E-02 4.82229573E-04 1.04696727E-02 +46 6-2.63927645E-02-7.31369127E-02 4.47906015E-04-1.97952993E-03 3.99806884E-02 46 7-8.85404659E-02-2.74320723E-01-1.36321342E-03 3.36122522E-02-7.28737484E-02 46 8-2.26683262E-01 1.06599961E-04-5.24760108E-04 1.52087028E-03-1.68786833E-03 -46 9 1.26990164E-03-2.16396819E-03 2.89971592E-03 2.77723052E-03-1.04777020E-03 -46 10 3.50934223E-04 9.93798449E-04-4.07186184E-02 9.27843423E-02 3.11676813E-01 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17-1.23557337E-02 4.72523708E-05-2.38117836E-04 4.28334903E-03-6.88648732E-03 46 18-2.16833962E-02 4.00002444E-04 3.30413905E-03-4.69769772E-03-1.57268733E-02 -46 19-5.31670306E-04 1.33225617E-03 7.92463638E-04 3.52146982E-03-6.17213038E-04 +46 19-5.31670306E-04 1.33225617E-03 7.92463638E-04 3.52146982E-03-6.17213037E-04 46 20 5.55246685E-03 6.35016153E-03-7.03372304E-03-1.99116868E-02 3.25168760E-03 46 21-8.73623696E-03-1.42096021E-02 1.22342163E-02 1.32804444E-02-9.25850250E-03 -46 22-4.62560254E-03 1.28853089E-03-1.66531538E-03-3.89707144E-03 9.68791317E-03 -46 23-9.36137867E-03-2.34482815E-02-3.43138021E-02 1.41154722E-02-8.88275839E-03 +46 22-4.62560255E-03 1.28853089E-03-1.66531538E-03-3.89707144E-03 9.68791317E-03 +46 23-9.36137867E-03-2.34482815E-02-3.43138021E-02 1.41154722E-02-8.88275840E-03 46 24-2.07005617E-02-3.15168216E-02-2.00463742E-04 6.04055726E-04-1.08301007E-03 -46 25 4.92377591E-05-9.89720258E-04 5.69760917E-04-5.38189088E-04-7.32556548E-04 -46 26 1.58379303E-03 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2.34553444E-02-4.83674668E-02-2.02992272E-01-4.80163329E-05 1.53316973E-03 +47 5-3.92279572E-02 9.35296822E-02 2.85660044E-01-7.09458572E-03-2.90758457E-02 47 6 7.91031243E-02 2.43435198E-01-6.94595381E-04 2.32040370E-03-1.13281340E-02 -47 7 1.60404873E-02 5.16986856E-02 1.00382009E-02-9.06216319E-03 9.98396383E-03 -47 8 4.40291109E-02 3.78508373E-04-9.27708654E-04-1.11421284E-02-3.34808593E-03 -47 9-6.45911494E-03 1.47685554E-02-8.81950138E-03-8.70212203E-04 3.62032679E-04 -47 10 8.33828568E-05 6.12183360E-04 1.10759040E-02-2.14501567E-02-6.58922909E-02 -47 11-9.64840521E-03 1.17927038E-03-3.89108988E-02-5.61706700E-02-2.42348534E-03 -47 12 7.53027970E-03 1.56291375E-02-9.33548627E-02-2.85359996E-01 1.15866705E-02 -47 13 5.83875268E-02-6.79211886E-02-2.10160799E-01-8.66121398E-05 4.62643581E-05 +47 7 1.60404873E-02 5.16986856E-02 1.00382009E-02-9.06216320E-03 9.98396383E-03 +47 8 4.40291109E-02 3.78508373E-04-9.27708654E-04-1.11421284E-02-3.34808592E-03 +47 9-6.45911493E-03 1.47685554E-02-8.81950137E-03-8.70212201E-04 3.62032684E-04 +47 10 8.33828570E-05 6.12183359E-04 1.10759040E-02-2.14501567E-02-6.58922908E-02 +47 11-9.64840522E-03 1.17927038E-03-3.89108988E-02-5.61706700E-02-2.42348534E-03 +47 12 7.53027969E-03 1.56291375E-02-9.33548627E-02-2.85359996E-01 1.15866705E-02 +47 13 5.83875269E-02-6.79211886E-02-2.10160799E-01-8.66121398E-05 4.62643581E-05 47 14-5.33283607E-03 6.66848415E-03 1.74850047E-02 2.10463608E-03-4.47790930E-03 -47 15 7.00983136E-03 1.60516905E-02-2.02691047E-03 8.24602312E-03-1.72399710E-02 -47 16 3.72656021E-03 4.32480640E-02-1.14054473E-02-1.80458352E-02 2.18853701E-03 +47 15 7.00983136E-03 1.60516905E-02-2.02691048E-03 8.24602312E-03-1.72399710E-02 +47 16 3.72656021E-03 4.32480640E-02-1.14054473E-02-1.80458352E-02 2.18853702E-03 47 17 3.73864990E-02-8.21502524E-04 2.15995925E-03-4.44223334E-03 8.13893197E-03 47 18 1.08149845E-02 4.21073981E-03-2.36927565E-03 4.53910732E-03 9.06981615E-03 -47 19 5.86351348E-04-1.33793751E-04 1.41540442E-03-4.25930220E-03-6.64300758E-03 +47 19 5.86351349E-04-1.33793752E-04 1.41540442E-03-4.25930220E-03-6.64300758E-03 47 20-1.73109538E-02-3.28706583E-03-4.08544822E-03 3.40947181E-03-1.21644183E-02 47 21 3.34510224E-02 5.55637562E-02-9.00610938E-03-5.64969036E-02 2.71679409E-02 47 22 2.71505713E-02 3.34711656E-03 1.52138433E-02 1.41331578E-02-3.59972289E-02 -47 23 2.92594838E-02 5.48129006E-02 1.38391184E-01-4.54403756E-02 2.51775059E-02 +47 23 2.92594838E-02 5.48129006E-02 1.38391184E-01-4.54403757E-02 2.51775059E-02 47 24 5.16733863E-02 1.32110410E-01-1.77238895E-03-2.13723196E-03-2.18510923E-04 -47 25-3.29018816E-04-1.57303866E-03-1.09519163E-02 8.74525495E-04-4.26172336E-04 -47 26-1.27298870E-03-1.46096119E-03 3.53920130E-03-1.27166881E-03 2.62874593E-03 -47 27-8.78412041E-04 1.21561318E-03-2.52793877E-03 +47 25-3.29018815E-04-1.57303866E-03-1.09519163E-02 8.74525495E-04-4.26172336E-04 +47 26-1.27298870E-03-1.46096119E-03 3.53920130E-03-1.27166882E-03 2.62874594E-03 +47 27-8.78412040E-04 1.21561318E-03-2.52793878E-03 $END $GRAD E= -644.6745535663 GMAX= 0.0106506 GRMS= 0.0024079 -CARBON 6. -1.3246493689E-03 -8.0540427450E-04 2.9313997258E-04 -CARBON 6. -1.9710457998E-03 -1.3667251169E-03 -7.3354935253E-04 -CARBON 6. 7.8836314676E-04 -3.8183033303E-04 -2.3981807040E-05 -CARBON 6. -1.7670747350E-04 8.6369449450E-04 3.2526491186E-04 -CARBON 6. 9.4276502102E-04 -1.2747997980E-03 -6.7017671489E-03 -CARBON 6. 3.8136488925E-04 9.7592713246E-04 -2.2467068958E-04 -CARBON 6. 3.9545528902E-03 2.0531847949E-03 -6.0111893694E-04 -OXYGEN 8. -2.1305677191E-05 -2.1899991487E-04 8.2200457701E-04 -OXYGEN 8. 3.7472631533E-03 2.3898454358E-03 1.0650637600E-02 -OXYGEN 8. -2.8027929376E-03 -2.2156163382E-03 -1.0472320558E-03 -CARBON 6. 2.7888704345E-03 1.5478641773E-03 -1.3745284687E-03 -CARBON 6. -5.1616796009E-03 1.5284753550E-03 -6.8164760245E-03 -OXYGEN 8. 2.0788235742E-04 -5.0724247252E-03 2.0095641358E-03 -HYDROGEN 1. 2.4021888914E-05 1.3918770319E-03 -5.5470707722E-04 -HYDROGEN 1. -1.5749967129E-04 1.5265464760E-03 -3.5793205381E-04 -HYDROGEN 1. 9.9022444150E-04 -6.8683823200E-04 1.5340439360E-04 -HYDROGEN 1. -1.0605212617E-03 -1.3299158224E-04 -5.9977224446E-05 -HYDROGEN 1. -5.0661363991E-04 -8.5811015047E-04 2.9948424796E-04 -HYDROGEN 1. -8.3870804522E-04 2.3044761979E-05 2.2537124391E-03 -HYDROGEN 1. 9.4092663060E-04 -2.6061776341E-04 -3.5218632784E-04 -HYDROGEN 1. -7.4471137235E-04 9.7389856648E-04 2.0409148848E-03 +CARBON 6. -1.3246493697E-03 -8.0540427472E-04 2.9313997251E-04 +CARBON 6. -1.9710457987E-03 -1.3667251161E-03 -7.3354935309E-04 +CARBON 6. 7.8836315074E-04 -3.8183033526E-04 -2.3981806962E-05 +CARBON 6. -1.7670747156E-04 8.6369449130E-04 3.2526491313E-04 +CARBON 6. 9.4276501670E-04 -1.2747997971E-03 -6.7017671492E-03 +CARBON 6. 3.8136488749E-04 9.7592713373E-04 -2.2467068985E-04 +CARBON 6. 3.9545528892E-03 2.0531847961E-03 -6.0111893078E-04 +OXYGEN 8. -2.1305677521E-05 -2.1899989775E-04 8.2200457097E-04 +OXYGEN 8. 3.7472631531E-03 2.3898454347E-03 1.0650637582E-02 +OXYGEN 8. -2.8027929260E-03 -2.2156163242E-03 -1.0472320576E-03 +CARBON 6. 2.7888704323E-03 1.5478641699E-03 -1.3745284665E-03 +CARBON 6. -5.1616796092E-03 1.5284753563E-03 -6.8164760144E-03 +OXYGEN 8. 2.0788234901E-04 -5.0724247318E-03 2.0095641425E-03 +HYDROGEN 1. 2.4021888368E-05 1.3918770327E-03 -5.5470707717E-04 +HYDROGEN 1. -1.5749967182E-04 1.5265464765E-03 -3.5793205407E-04 +HYDROGEN 1. 9.9022444141E-04 -6.8683823255E-04 1.5340439383E-04 +HYDROGEN 1. -1.0605212619E-03 -1.3299158260E-04 -5.9977224429E-05 +HYDROGEN 1. -5.0661364010E-04 -8.5811015065E-04 2.9948424801E-04 +HYDROGEN 1. -8.3870804535E-04 2.3044762003E-05 2.2537124392E-03 +HYDROGEN 1. 9.4092663040E-04 -2.6061776352E-04 -3.5218632827E-04 +HYDROGEN 1. -7.4471137232E-04 9.7389856637E-04 2.0409148848E-03 $END -------------------- DATA FROM NSERCH= 3 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0850226041 -0.1990815429 0.3065061716 - CARBON 6.0 0.7379283964 2.0396144668 -0.5980792228 - CARBON 6.0 2.7895723886 0.9569902622 0.0271826756 - CARBON 6.0 2.1118979105 2.0793698316 -0.4286657089 - CARBON 6.0 -3.6261553486 1.0082862221 -0.0935621570 - CARBON 6.0 0.7002613864 -0.2611635364 0.1415642641 - CARBON 6.0 0.0411866262 0.8822673473 -0.3059947298 - OXYGEN 8.0 0.6795214569 -2.5147664864 0.8904338961 - OXYGEN 8.0 -1.9280926993 1.3593014632 1.5853738993 - OXYGEN 8.0 -1.2633568236 -1.6360581927 0.2601033682 + CARBON 6.0 2.0850226040 -0.1990815428 0.3065061717 + CARBON 6.0 0.7379283964 2.0396144668 -0.5980792229 + CARBON 6.0 2.7895723885 0.9569902623 0.0271826757 + CARBON 6.0 2.1118979105 2.0793698317 -0.4286657089 + CARBON 6.0 -3.6261553485 1.0082862222 -0.0935621569 + CARBON 6.0 0.7002613863 -0.2611635364 0.1415642641 + CARBON 6.0 0.0411866261 0.8822673472 -0.3059947299 + OXYGEN 8.0 0.6795214569 -2.5147664865 0.8904338961 + OXYGEN 8.0 -1.9280926991 1.3593014632 1.5853738992 + OXYGEN 8.0 -1.2633568237 -1.6360581928 0.2601033681 CARBON 6.0 0.0662457957 -1.5546871007 0.4640728036 - CARBON 6.0 -2.2450415082 1.1123258296 0.4479658813 - OXYGEN 8.0 -1.3255868912 0.8953525001 -0.5364508720 - HYDROGEN 1.0 -1.6116040858 -2.4956454051 0.4899246515 - HYDROGEN 1.0 2.5905469482 -1.0748424512 0.6582767754 - HYDROGEN 1.0 0.1963118182 2.8922094958 -0.9529553259 - HYDROGEN 1.0 3.8520783121 0.9824695505 0.1637035989 - HYDROGEN 1.0 2.6475873788 2.9813639123 -0.6509396102 - HYDROGEN 1.0 -3.7681634901 0.0277649934 -0.5247072496 - HYDROGEN 1.0 -4.3348559095 1.1636191374 0.7046178826 - HYDROGEN 1.0 -3.7804620775 1.7521926573 -0.8630746966 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:02:02 2014 + CARBON 6.0 -2.2450415081 1.1123258296 0.4479658813 + OXYGEN 8.0 -1.3255868912 0.8953525001 -0.5364508721 + HYDROGEN 1.0 -1.6116040858 -2.4956454052 0.4899246514 + HYDROGEN 1.0 2.5905469482 -1.0748424511 0.6582767755 + HYDROGEN 1.0 0.1963118181 2.8922094958 -0.9529553260 + HYDROGEN 1.0 3.8520783120 0.9824695506 0.1637035990 + HYDROGEN 1.0 2.6475873787 2.9813639124 -0.6509396101 + HYDROGEN 1.0 -3.7681634901 0.0277649934 -0.5247072494 + HYDROGEN 1.0 -4.3348559093 1.1636191375 0.7046178828 + HYDROGEN 1.0 -3.7804620775 1.7521926574 -0.8630746965 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:06:58 2014 C9H8O4 -E(RHF)= -644.6748709160, E(NUC)= 784.1224369405, 9 ITERS +E(RHF)= -644.6748709160, E(NUC)= 784.1224369456, 9 ITERS $VEC - 1 1 5.55998340E-08-9.08793866E-05 2.00193461E-04 1.91814295E-04-3.62594395E-05 - 1 2-3.86046828E-03 5.97641520E-04-1.01145643E-03 3.92079935E-04-6.59421443E-06 - 1 3-5.87103767E-05 5.51996967E-05 3.93977452E-05-6.07356722E-06 8.59319725E-04 - 1 4-1.14687047E-03-2.96613596E-04-3.94946779E-05-2.48772865E-05-2.03856769E-04 + 1 1 5.55998368E-08-9.08793866E-05 2.00193461E-04 1.91814295E-04-3.62594394E-05 + 1 2-3.86046828E-03 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4.29852528E-02-2.96373355E-02 -23 16 3.45417723E-03 3.90434209E-02 7.59676554E-02-1.58142542E-02 5.27498056E-04 +23 16 3.45417723E-03 3.90434209E-02 7.59676554E-02-1.58142542E-02 5.27498055E-04 23 17 1.43363313E-02 1.07024139E-02-2.28583594E-02 8.89620689E-02 6.20586531E-02 -23 18-7.32842172E-03-4.28547058E-02 4.20149191E-02 3.37594749E-02-5.71586995E-03 -23 19-1.92037950E-02 4.72586733E-02-6.63840671E-02-2.64536035E-03-1.12000205E-02 +23 18-7.32842171E-03-4.28547058E-02 4.20149191E-02 3.37594749E-02-5.71586995E-03 +23 19-1.92037950E-02 4.72586733E-02-6.63840671E-02-2.64536034E-03-1.12000205E-02 23 20 4.21756885E-03-2.70972890E-02-3.58228887E-03-1.79309303E-03 5.00261603E-02 23 21-1.19603715E-01-9.59930557E-02 1.08372553E-02 9.87265282E-02-7.14877399E-02 -23 22-4.35324130E-03-3.56476185E-03-2.32302044E-03-2.48055530E-03 2.31641621E-03 +23 22-4.35324129E-03-3.56476185E-03-2.32302044E-03-2.48055530E-03 2.31641622E-03 23 23 2.40035134E-01-6.22695156E-02-8.11637028E-02 2.59589093E-02 1.51244306E-01 23 24-3.35739242E-02-4.44063507E-02-5.69594402E-02-1.50899839E-02-5.58481731E-02 23 25-1.04076832E-02-6.95640402E-02-2.74692706E-02 8.45763065E-02 2.28564126E-02 @@ -7127,13 +7127,13 @@ E(RHF)= -644.6748709160, E(NUC)= 784.1224369405, 9 ITERS 23 27 2.68319910E-02 4.39411612E-02 1.06888797E-02 24 1-5.77449415E-02 1.20741723E-01 1.16202552E-01-2.51285043E-02 2.24547660E-02 24 2 1.16841270E-01 5.24674715E-02-1.10106316E-02 1.03295507E-02-6.55387945E-02 -24 3 1.35593279E-01-1.00821764E-01 3.59295177E-02-2.76703261E-02 1.08886000E-01 +24 3 1.35593279E-01-1.00821764E-01 3.59295177E-02-2.76703262E-02 1.08886000E-01 24 4-4.71749413E-02 3.48944497E-02-1.88610917E-02-1.41497105E-02 3.10555348E-02 24 5 2.95045962E-02-1.28492535E-01 4.53219935E-02 1.22586709E-02 1.87010580E-02 24 6-1.69598762E-02 7.87011079E-03 5.01546946E-02-1.03314709E-01-6.05824098E-02 24 7 1.70347484E-02-1.41940162E-02-7.69987964E-02-3.09337102E-02-1.28986173E-02 -24 8-1.31388481E-04-1.41381942E-02 2.61553393E-02-2.49097400E-02 7.46096923E-03 -24 9-1.77417987E-03 3.13137339E-02-6.20397047E-03 2.93818559E-04-9.91512376E-04 +24 8-1.31388482E-04-1.41381942E-02 2.61553393E-02-2.49097400E-02 7.46096923E-03 +24 9-1.77417986E-03 3.13137339E-02-6.20397047E-03 2.93818558E-04-9.91512375E-04 24 10 6.37980596E-02-1.30181995E-01 3.94940762E-02-1.51074202E-01 4.90553571E-02 24 11-1.14724084E-01 2.39312013E-02-3.51902945E-02 1.12159786E-02 2.50785880E-02 24 12-5.49780808E-02-8.34308228E-02 2.04774382E-01-8.78257638E-02-3.33351367E-02 @@ -7141,13 +7141,13 @@ E(RHF)= -644.6748709160, E(NUC)= 784.1224369405, 9 ITERS 24 14-3.76941823E-02 3.98308651E-02-2.12421074E-02-1.17413653E-01-1.55989034E-02 24 15 1.69141228E-02-9.18564689E-03-1.03157749E-02 2.21391456E-02-1.10905042E-02 24 16 1.62078559E-02 1.79276414E-02 3.77218009E-02-5.79024059E-03 7.29094200E-03 -24 17 6.81537146E-03 1.45023377E-02-3.55410058E-02 2.16715296E-01 1.21223433E-01 -24 18-6.69574434E-03-3.60461413E-02 1.19438309E-01 6.56256268E-02-3.62574154E-03 +24 17 6.81537146E-03 1.45023377E-02-3.55410058E-02 2.16715295E-01 1.21223433E-01 +24 18-6.69574433E-03-3.60461413E-02 1.19438309E-01 6.56256268E-02-3.62574153E-03 24 19-6.47243209E-02 1.57801592E-01-1.01773180E-01 1.03546748E-02-2.40850748E-02 24 20 9.82047722E-02 2.77818191E-03 1.03980080E-02-3.59816499E-03 2.05200912E-02 -24 21-5.00740848E-02-2.79217909E-02 2.90561017E-02 2.67237554E-02-2.97753686E-02 -24 22-3.68270734E-03 9.94999165E-03-1.63266299E-03-9.20652107E-03 2.11250867E-02 -24 23 7.25836554E-02 7.23262657E-02-6.64536457E-02 3.38188321E-02 4.29215471E-02 +24 21-5.00740848E-02-2.79217909E-02 2.90561017E-02 2.67237555E-02-2.97753686E-02 +24 22-3.68270735E-03 9.94999165E-03-1.63266299E-03-9.20652107E-03 2.11250867E-02 +24 23 7.25836554E-02 7.23262658E-02-6.64536457E-02 3.38188321E-02 4.29215471E-02 24 24 4.23520904E-02-3.83927277E-02-1.22783615E-01-3.61974593E-02 8.69014873E-02 24 25 2.10998658E-02 9.81713559E-02 2.99666147E-02 2.70623144E-02 8.82240383E-03 24 26-5.03801246E-02-1.32074498E-02 9.18828510E-03 4.54102158E-04 1.91503077E-02 @@ -7160,55 +7160,55 @@ E(RHF)= -644.6748709160, E(NUC)= 784.1224369405, 9 ITERS 25 6-6.81788793E-03 6.25359146E-03 5.59429381E-02-1.18242258E-01-7.56347225E-03 25 7-1.06063006E-01 3.62927155E-02-1.02919830E-01-1.62737094E-02-6.46958690E-02 25 8 1.96051274E-02 3.32554285E-02-5.93648493E-02 8.18940563E-02 2.45251677E-03 -25 9 8.96076459E-03-8.15869912E-02 1.72389664E-02 3.39746692E-04 2.61276184E-03 +25 9 8.96076458E-03-8.15869912E-02 1.72389664E-02 3.39746691E-04 2.61276184E-03 25 10 1.60868226E-02-3.29979079E-02-7.58951932E-02 1.45457023E-01-4.70066039E-02 -25 11-3.07466783E-02-2.80199454E-02 2.01731145E-02-3.34281103E-03-4.00911058E-02 +25 11-3.07466783E-02-2.80199453E-02 2.01731145E-02-3.34281104E-03-4.00911058E-02 25 12 8.30170201E-02 1.85952254E-01 1.50046514E-02 5.27140338E-02 1.24172228E-01 25 13 2.93402211E-02 1.15822603E-02 5.25388633E-03-4.11348169E-03 1.26535322E-02 -25 14-7.96210180E-02-4.51289149E-02 4.25924932E-03 4.15809746E-03-3.89390031E-02 -25 15-2.44064765E-02 3.07011885E-03 3.28227672E-02-7.21564087E-02 1.82251074E-02 +25 14-7.96210180E-02-4.51289149E-02 4.25924932E-03 4.15809745E-03-3.89390031E-02 +25 15-2.44064765E-02 3.07011884E-03 3.28227672E-02-7.21564087E-02 1.82251074E-02 25 16-1.50322234E-02-7.29433727E-02-1.17803245E-01 1.28269309E-02-7.09468944E-03 25 17-3.21035460E-02 1.25654487E-02-2.79129976E-02 1.79573559E-01 8.69041891E-02 -25 18 8.51092265E-03-4.36719961E-02 9.60800014E-02 4.99287039E-02 4.42286937E-03 -25 19-1.14972364E-02 3.47084474E-02-1.63604918E-01-7.39591611E-02 2.03385728E-03 -25 20-9.13124084E-03-3.35774971E-02-3.99844810E-02 9.06119687E-03-6.21749044E-02 +25 18 8.51092266E-03-4.36719961E-02 9.60800014E-02 4.99287039E-02 4.42286937E-03 +25 19-1.14972364E-02 3.47084474E-02-1.63604918E-01-7.39591611E-02 2.03385727E-03 +25 20-9.13124083E-03-3.35774971E-02-3.99844810E-02 9.06119687E-03-6.21749044E-02 25 21 1.53525694E-01 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11-2.23105855E-02-4.07727169E-02-3.74329377E-02 1.04841811E-02-1.91482890E-02 26 12 4.36201111E-02 1.23055699E-02 1.16511316E-01-7.07025547E-03 7.32242070E-02 26 13 1.06329777E-02 5.20423816E-02-4.59137374E-03 1.68051210E-02-4.01957610E-02 -26 14 9.26392766E-02 1.15694571E-01-1.87269834E-02-5.10566801E-02 4.56554483E-02 +26 14 9.26392766E-02 1.15694571E-01-1.87269834E-02-5.10566801E-02 4.56554482E-02 26 15 5.98969845E-02-9.82084525E-03 3.55983463E-02-7.95977202E-02-2.22243240E-02 -26 16-3.11716137E-03-1.08530661E-01-1.35019781E-01-7.96525314E-03 3.87653040E-04 +26 16-3.11716136E-03-1.08530661E-01-1.35019781E-01-7.96525314E-03 3.87653044E-04 26 17-5.05168779E-02-6.50708523E-03 1.38776792E-02-1.95095156E-01-6.94369039E-02 -26 18-3.00806956E-03 2.87817002E-02-1.09544024E-01-4.77135433E-02 2.14482067E-03 -26 19-2.33207607E-02 5.22739074E-02 2.16315286E-01 1.32009192E-01-2.68032827E-04 +26 18-3.00806957E-03 2.87817002E-02-1.09544024E-01-4.77135433E-02 2.14482067E-03 +26 19-2.33207607E-02 5.22739074E-02 2.16315286E-01 1.32009192E-01-2.68032815E-04 26 20 7.07742954E-02 6.30738536E-02 7.55606599E-02-1.20853493E-02-4.52829431E-02 -26 21 1.13135801E-01 6.67315142E-04 3.66654167E-02 1.13153364E-02 8.77971049E-02 -26 22-6.58035174E-03 1.19904554E-02-8.21645912E-03 3.07449299E-02-7.10078748E-02 -26 23-5.70730644E-03 1.08812536E-01 7.37292354E-02-1.18276871E-01-5.46611424E-03 +26 21 1.13135801E-01 6.67315161E-04 3.66654168E-02 1.13153364E-02 8.77971049E-02 +26 22-6.58035173E-03 1.19904554E-02-8.21645911E-03 3.07449299E-02-7.10078748E-02 +26 23-5.70730642E-03 1.08812536E-01 7.37292354E-02-1.18276871E-01-5.46611423E-03 26 24 6.67149632E-02 4.75233394E-02 8.82970876E-02 3.47384177E-02-1.94858502E-02 -26 25 9.40084900E-04 5.65494432E-02 1.68206200E-02 1.41588228E-01 5.86398646E-02 +26 25 9.40084896E-04 5.65494432E-02 1.68206200E-02 1.41588228E-01 5.86398646E-02 26 26-1.84615511E-02 2.50373605E-03-3.12320050E-02-1.53566128E-02-2.04459852E-02 -26 27-1.80780269E-02-2.01356121E-02-9.19428786E-03 +26 27-1.80780269E-02-2.01356121E-02-9.19428785E-03 27 1-1.59043916E-02 3.39874090E-02 1.44998610E-01-3.51304804E-02 3.29020108E-02 -27 2 3.19978371E-02 2.97154005E-02-4.23284565E-02 1.86240258E-02-2.23685020E-02 -27 3 4.61532354E-02 2.89407799E-02 1.08366233E-01-2.89790236E-02 9.68385001E-02 +27 2 3.19978371E-02 2.97154006E-02-4.23284565E-02 1.86240258E-02-2.23685020E-02 +27 3 4.61532354E-02 2.89407798E-02 1.08366233E-01-2.89790236E-02 9.68385001E-02 27 4 6.33204825E-03 3.15081859E-02-1.02159596E-02 8.13586246E-04-3.24201661E-03 27 5 8.37324031E-02-1.05621324E-01 4.64240364E-02 3.13102483E-02 2.45831477E-02 27 6-4.13324514E-02 1.68013869E-02 6.71181823E-03-1.31982618E-02-6.06290225E-02 @@ -7216,179 +7216,179 @@ E(RHF)= -644.6748709160, E(NUC)= 784.1224369405, 9 ITERS 27 8-1.29776420E-02 5.45053366E-03-9.52229454E-03 2.55514847E-02-4.47922462E-02 27 9 3.79324328E-02-1.75023859E-02 5.28102719E-03-1.42896174E-02 1.61912925E-02 27 10 1.20226474E-02-2.12871022E-02-1.17429274E-01 3.96129977E-02-2.20589088E-02 -27 11-8.46260423E-02-2.44250435E-02 4.86920335E-02-1.58839891E-02-7.50170612E-03 -27 12 1.72251855E-02-3.52216020E-02-1.09566115E-01 4.15139434E-02 1.12816668E-03 +27 11-8.46260422E-02-2.44250435E-02 4.86920335E-02-1.58839891E-02-7.50170613E-03 +27 12 1.72251855E-02-3.52216021E-02-1.09566115E-01 4.15139434E-02 1.12816669E-03 27 13-3.40933774E-02-5.95990330E-02 2.04385440E-02-6.34383639E-02 1.40254859E-01 27 14 1.51750785E-01-1.54682234E-01 8.44708422E-02 2.64394121E-01 7.39103500E-02 27 15-7.00085490E-02 3.96225921E-02 2.57456290E-02-5.79104219E-02-2.50206391E-02 -27 16-7.92603600E-02-6.89501324E-02-1.00133117E-01-9.15753793E-03-4.41884193E-02 +27 16-7.92603600E-02-6.89501324E-02-1.00133117E-01-9.15753794E-03-4.41884193E-02 27 17-3.18587078E-02-3.18734385E-02 7.79726848E-02-7.08705223E-02 2.14221187E-01 27 18-6.42670290E-02 1.04531140E-01-5.21715464E-02 1.35282779E-01-3.98823258E-02 -27 19 4.96943517E-02-1.41493146E-01-4.84980170E-02 1.26706632E-01-3.94293033E-02 +27 19 4.96943517E-02-1.41493146E-01-4.84980169E-02 1.26706632E-01-3.94293033E-02 27 20-2.82873144E-02-1.11212728E-03 6.16739935E-02-1.52956838E-02-2.52714631E-02 -27 21 6.68867757E-02-5.23293537E-03-8.09571610E-02 5.72638485E-02 4.36365512E-02 +27 21 6.68867757E-02-5.23293535E-03-8.09571610E-02 5.72638485E-02 4.36365513E-02 27 22-1.05009542E-02-4.11381742E-02 1.44326766E-02 1.98544790E-02-4.56246012E-02 -27 23 3.03701291E-02-1.69411092E-01 9.38404776E-02-7.73812136E-02 1.39453881E-02 -27 24-1.08135978E-01 6.26382083E-02-7.38444371E-02-1.46250955E-02 7.52046201E-02 +27 23 3.03701291E-02-1.69411092E-01 9.38404776E-02-7.73812137E-02 1.39453881E-02 +27 24-1.08135978E-01 6.26382084E-02-7.38444371E-02-1.46250955E-02 7.52046201E-02 27 25 4.60125164E-02 6.54537610E-02 2.93798768E-02 4.47717550E-02 2.51103303E-02 -27 26 3.15660066E-02 1.63712164E-02 8.36692126E-03 1.18482176E-02-2.69774801E-03 +27 26 3.15660066E-02 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4.39327797E-02-1.14534150E-01-2.02783241E-02-3.76367487E-02 1.17835002E-01 45 22 1.02292031E-01-3.31320225E-02-1.14453572E-01 1.42819797E-02-1.08165450E-02 -45 23 9.33560025E-02 4.09660690E-03-2.00516791E-01-1.88548424E-01 1.26233424E-01 -45 24-1.14288170E-04-2.05688717E-01-8.07705908E-03-1.49369162E-02-1.05745843E-02 -45 25-1.53077768E-03-3.34204715E-03-7.29904639E-03 1.86426282E-02 1.21790519E-02 -45 26-1.77072351E-02-1.67633308E-02-5.37354690E-02-6.40643308E-02 2.79443821E-03 +45 23 9.33560025E-02 4.09660689E-03-2.00516791E-01-1.88548424E-01 1.26233424E-01 +45 24-1.14288182E-04-2.05688717E-01-8.07705908E-03-1.49369162E-02-1.05745843E-02 +45 25-1.53077768E-03-3.34204715E-03-7.29904639E-03 1.86426283E-02 1.21790519E-02 +45 26-1.77072351E-02-1.67633308E-02-5.37354690E-02-6.40643308E-02 2.79443820E-03 45 27-3.48574162E-02-5.02263628E-02-5.43552189E-02 46 1-1.19864331E-04 4.93408313E-04-2.38988689E-02 5.78191913E-02 1.75226919E-01 46 2 3.37144112E-03-2.11410905E-02 4.33244753E-02 1.27101682E-01-9.96137019E-04 46 3 8.85034176E-04 2.28782342E-02-7.22526596E-02-2.02600299E-01 1.17869660E-02 -46 4 2.20120261E-02-6.33364050E-02-1.65788014E-01-3.64018048E-05-1.94236004E-04 -46 5 1.25733183E-02-3.25890323E-02-9.44027830E-02 1.89836597E-04 1.04658519E-02 +46 4 2.20120262E-02-6.33364050E-02-1.65788014E-01-3.64018047E-05-1.94236004E-04 +46 5 1.25733183E-02-3.25890323E-02-9.44027830E-02 1.89836595E-04 1.04658520E-02 46 6-2.61646708E-02-7.39740360E-02 4.55388891E-04-1.97497939E-03 3.93173461E-02 46 7-8.79464781E-02-2.74476390E-01-1.56490885E-03 3.30658813E-02-7.24038560E-02 46 8-2.26939077E-01 1.44063817E-04-5.99745879E-04 1.34680414E-03-1.67680154E-03 46 9 1.03850142E-03-2.48928534E-03 2.83679090E-03 2.89836248E-03-1.21177016E-03 -46 10 4.01807477E-04 9.02892588E-04-3.98474427E-02 9.33850272E-02 3.12105240E-01 +46 10 4.01807477E-04 9.02892589E-04-3.98474427E-02 9.33850272E-02 3.12105240E-01 46 11-7.67644942E-03-4.11104935E-02 8.83676165E-02 2.79602961E-01 6.67486249E-04 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18-2.19927690E-02 3.20782748E-04 3.20509003E-03-4.80484537E-03-1.60690142E-02 +46 19-4.75380204E-04 1.27013992E-03 6.81958473E-04 3.34441685E-03-2.77943701E-04 46 20 4.39120242E-03 5.85772407E-03-7.43919194E-03-1.95818084E-02 3.35128522E-03 -46 21-8.97021747E-03-1.43895093E-02 1.20817034E-02 1.38027407E-02-9.59998554E-03 +46 21-8.97021747E-03-1.43895092E-02 1.20817034E-02 1.38027407E-02-9.59998554E-03 46 22-4.95208747E-03 1.24638897E-03-1.31022327E-03-4.02754243E-03 9.88698161E-03 -46 23-9.26825218E-03-2.41432264E-02-3.43780899E-02 1.52968175E-02-8.77951504E-03 -46 24-2.12810847E-02-3.16072899E-02-8.39304746E-05 6.40580731E-04-9.15187742E-04 -46 25 1.58554680E-04-8.57453705E-04 6.53952938E-04-4.19375133E-04-5.44266348E-04 -46 26 1.50308831E-03 1.55257002E-03 1.31481146E-03 5.22325056E-03-8.28955039E-04 -46 27 7.43831447E-04-1.94658535E-03-3.20079388E-03 +46 23-9.26825218E-03-2.41432264E-02-3.43780899E-02 1.52968176E-02-8.77951504E-03 +46 24-2.12810847E-02-3.16072899E-02-8.39304748E-05 6.40580731E-04-9.15187742E-04 +46 25 1.58554681E-04-8.57453704E-04 6.53952939E-04-4.19375133E-04-5.44266348E-04 +46 26 1.50308831E-03 1.55257002E-03 1.31481146E-03 5.22325056E-03-8.28955040E-04 +46 27 7.43831446E-04-1.94658535E-03-3.20079388E-03 47 1-3.66639211E-04 2.10062799E-03-3.25844498E-02 7.20914180E-02 2.22782681E-01 -47 2 7.96925515E-03-2.77468229E-02 6.41766741E-02 1.86485775E-01 9.09410657E-04 -47 3-7.84728571E-04 3.44884767E-02-7.35472944E-02-2.34435998E-01-1.66535479E-02 -47 4 2.33883934E-02-4.84960220E-02-2.04228150E-01-2.96718459E-05 1.47303505E-03 +47 2 7.96925515E-03-2.77468229E-02 6.41766741E-02 1.86485775E-01 9.09410658E-04 +47 3-7.84728572E-04 3.44884767E-02-7.35472944E-02-2.34435998E-01-1.66535479E-02 +47 4 2.33883934E-02-4.84960220E-02-2.04228150E-01-2.96718461E-05 1.47303505E-03 47 5-3.86833084E-02 9.28026683E-02 2.85552776E-01-7.21701908E-03-2.86924461E-02 47 6 7.86133211E-02 2.43549238E-01-6.44700162E-04 2.17351440E-03-1.07557083E-02 47 7 1.55850300E-02 5.05818637E-02 9.62376285E-03-8.64723097E-03 9.57779919E-03 -47 8 4.31653334E-02 3.70079495E-04-9.64615025E-04-1.10992653E-02-3.46540480E-03 -47 9-6.40679905E-03 1.51170496E-02-8.66986604E-03-1.18089125E-03 2.38972212E-04 -47 10-2.74481142E-05 9.05072279E-04 1.02313475E-02-2.07795045E-02-6.51382289E-02 -47 11-9.32382984E-03 9.01400358E-04-3.77982020E-02-5.54837387E-02-2.37990890E-03 -47 12 7.56417208E-03 1.69485629E-02-9.27906625E-02-2.85129541E-01 1.01997400E-02 -47 13 5.88869177E-02-6.81011502E-02-2.10549151E-01-7.56382574E-05 4.86054830E-05 +47 8 4.31653334E-02 3.70079494E-04-9.64615025E-04-1.10992653E-02-3.46540480E-03 +47 9-6.40679904E-03 1.51170496E-02-8.66986603E-03-1.18089125E-03 2.38972220E-04 +47 10-2.74481141E-05 9.05072278E-04 1.02313475E-02-2.07795045E-02-6.51382289E-02 +47 11-9.32382984E-03 9.01400357E-04-3.77982020E-02-5.54837387E-02-2.37990890E-03 +47 12 7.56417207E-03 1.69485629E-02-9.27906625E-02-2.85129541E-01 1.01997400E-02 +47 13 5.88869177E-02-6.81011502E-02-2.10549151E-01-7.56382574E-05 4.86054831E-05 47 14-5.05554840E-03 6.25615295E-03 1.66941144E-02 1.87218395E-03-4.24192306E-03 -47 15 6.58259076E-03 1.54122269E-02-2.07529130E-03 8.32496308E-03-1.61940219E-02 -47 16 1.79977115E-03 4.27906334E-02-1.11507790E-02-1.73020923E-02 4.17263567E-04 +47 15 6.58259076E-03 1.54122269E-02-2.07529130E-03 8.32496309E-03-1.61940219E-02 +47 16 1.79977115E-03 4.27906334E-02-1.11507789E-02-1.73020922E-02 4.17263568E-04 47 17 3.69290774E-02-7.98077812E-04 2.12485057E-03-4.29753516E-03 8.08569637E-03 47 18 1.08801332E-02 4.03361945E-03-2.34405006E-03 4.48271169E-03 9.09778569E-03 -47 19 5.19457255E-04-3.30462054E-05 1.37857323E-03-4.05296619E-03-6.76704339E-03 +47 19 5.19457255E-04-3.30462057E-05 1.37857323E-03-4.05296620E-03-6.76704339E-03 47 20-1.62276113E-02-3.01952779E-03-3.89826297E-03 3.29546844E-03-1.22300011E-02 -47 21 3.36921484E-02 5.55525436E-02-7.94531465E-03-5.66279669E-02 2.73587811E-02 +47 21 3.36921485E-02 5.55525436E-02-7.94531466E-03-5.66279669E-02 2.73587811E-02 47 22 2.73852091E-02 3.22606991E-03 1.52087209E-02 1.41557203E-02-3.58934589E-02 -47 23 2.84873389E-02 5.51682319E-02 1.37495093E-01-4.60887954E-02 2.46482558E-02 +47 23 2.84873389E-02 5.51682319E-02 1.37495093E-01-4.60887954E-02 2.46482559E-02 47 24 5.22404205E-02 1.31233240E-01-1.75808460E-03-2.10027596E-03-6.73931949E-05 -47 25-1.63452574E-04-1.26494533E-03-1.05300924E-02 7.99057264E-04-4.87263617E-04 -47 26-1.19061201E-03-1.30361256E-03 3.63205532E-03-1.50622159E-03 2.67952182E-03 -47 27-7.52870689E-04 1.01653490E-03-2.66904482E-03 +47 25-1.63452574E-04-1.26494533E-03-1.05300924E-02 7.99057264E-04-4.87263618E-04 +47 26-1.19061201E-03-1.30361256E-03 3.63205532E-03-1.50622160E-03 2.67952183E-03 +47 27-7.52870685E-04 1.01653489E-03-2.66904483E-03 $END $GRAD E= -644.6748709160 GMAX= 0.0039986 GRMS= 0.0011863 -CARBON 6. -2.4167323048E-04 -5.5536513328E-04 1.5945393368E-04 -CARBON 6. -9.6885091101E-04 2.6539967303E-04 -8.3077938287E-04 -CARBON 6. 5.3517700865E-04 1.5548485158E-04 -2.1624757575E-04 -CARBON 6. 2.0713888229E-04 4.2490968704E-04 4.0280900708E-04 -CARBON 6. 1.8622373293E-03 -5.7520437390E-04 -3.9985597930E-03 -CARBON 6. -1.0986761515E-03 -9.9901825771E-04 2.0804482877E-04 -CARBON 6. -1.9319994139E-03 2.4744676902E-03 -5.6117332006E-04 -OXYGEN 8. -2.5199799334E-04 2.9971135853E-04 7.1510394569E-04 -OXYGEN 8. 2.6665454794E-04 -1.5263718412E-05 5.8081910467E-04 -OXYGEN 8. 1.8389589437E-03 2.1374028413E-04 -7.5389647461E-04 -CARBON 6. -6.1592754894E-04 -3.8501559760E-04 -1.4929699650E-03 -CARBON 6. 8.2604044551E-04 2.6926019120E-03 -1.3788250819E-03 -OXYGEN 8. 2.9128843514E-04 -3.8369512871E-03 3.9263922236E-03 -HYDROGEN 1. -3.0018392711E-04 -7.2190633460E-04 4.0847940785E-05 -HYDROGEN 1. 4.2136279342E-05 1.2464533856E-05 1.5681583044E-04 -HYDROGEN 1. 1.5712163977E-04 -1.3961553069E-06 -1.5380294507E-04 -HYDROGEN 1. -3.7971685597E-05 -3.1125241893E-05 7.8314214984E-05 -HYDROGEN 1. -4.5006863865E-05 5.2784510351E-05 3.3386439670E-05 -HYDROGEN 1. -2.7921687649E-04 -3.0556892420E-04 1.4565835421E-03 -HYDROGEN 1. 1.0732517143E-04 -4.1714935056E-05 3.1017252087E-04 -HYDROGEN 1. -3.6257407860E-04 8.7696548281E-04 1.3175110093E-03 +CARBON 6. -2.4167322698E-04 -5.5536513171E-04 1.5945393297E-04 +CARBON 6. -9.6885091192E-04 2.6539967220E-04 -8.3077938279E-04 +CARBON 6. 5.3517700388E-04 1.5548485590E-04 -2.1624757726E-04 +CARBON 6. 2.0713887648E-04 4.2490968953E-04 4.0280900527E-04 +CARBON 6. 1.8622373186E-03 -5.7520437745E-04 -3.9985597945E-03 +CARBON 6. -1.0986761519E-03 -9.9901825741E-04 2.0804483007E-04 +CARBON 6. -1.9319994239E-03 2.4744676906E-03 -5.6117331096E-04 +OXYGEN 8. -2.5199799470E-04 2.9971133559E-04 7.1510394804E-04 +OXYGEN 8. 2.6665455787E-04 -1.5263728170E-05 5.8081909939E-04 +OXYGEN 8. 1.8389589372E-03 2.1374026563E-04 -7.5389647062E-04 +CARBON 6. -6.1592754880E-04 -3.8501558720E-04 -1.4929699680E-03 +CARBON 6. 8.2604046125E-04 2.6926019097E-03 -1.3788250834E-03 +OXYGEN 8. 2.9128845673E-04 -3.8369512815E-03 3.9263922195E-03 +HYDROGEN 1. -3.0018392974E-04 -7.2190633448E-04 4.0847940600E-05 +HYDROGEN 1. 4.2136278138E-05 1.2464533798E-05 1.5681583027E-04 +HYDROGEN 1. 1.5712164063E-04 -1.3961541640E-06 -1.5380294498E-04 +HYDROGEN 1. -3.7971685910E-05 -3.1125241181E-05 7.8314214693E-05 +HYDROGEN 1. -4.5006864459E-05 5.2784511107E-05 3.3386439400E-05 +HYDROGEN 1. -2.7921687649E-04 -3.0556892396E-04 1.4565835420E-03 +HYDROGEN 1. 1.0732517153E-04 -4.1714934990E-05 3.1017252104E-04 +HYDROGEN 1. -3.6257407835E-04 8.7696548273E-04 1.3175110093E-03 $END -------------------- DATA FROM NSERCH= 4 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0895833597 -0.2007946260 0.2979941878 + CARBON 6.0 2.0895833597 -0.2007946261 0.2979941879 CARBON 6.0 0.7478551821 2.0451421690 -0.5951473789 CARBON 6.0 2.7978497463 0.9524813550 0.0180462912 - CARBON 6.0 2.1225968829 2.0787429424 -0.4312551354 + CARBON 6.0 2.1225968829 2.0787429424 -0.4312551353 CARBON 6.0 -3.6293992099 1.0027560600 -0.0990676458 CARBON 6.0 0.7027105069 -0.2564537256 0.1392643801 CARBON 6.0 0.0448372124 0.8890206530 -0.3064793335 - OXYGEN 8.0 0.6713522669 -2.5101351773 0.8905538299 - OXYGEN 8.0 -1.9379316373 1.3174288748 1.5861960637 - OXYGEN 8.0 -1.2703257159 -1.6094695483 0.2844937235 - CARBON 6.0 0.0614095220 -1.5448553667 0.4701601512 - CARBON 6.0 -2.2480099739 1.0967948532 0.4439339378 - OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785600 - HYDROGEN 1.0 -1.6262770959 -2.4640544526 0.5200707240 + OXYGEN 8.0 0.6713522670 -2.5101351772 0.8905538299 + OXYGEN 8.0 -1.9379316374 1.3174288750 1.5861960637 + OXYGEN 8.0 -1.2703257159 -1.6094695484 0.2844937234 + CARBON 6.0 0.0614095220 -1.5448553667 0.4701601511 + CARBON 6.0 -2.2480099739 1.0967948533 0.4439339378 + OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785599 + HYDROGEN 1.0 -1.6262770958 -2.4640544527 0.5200707239 HYDROGEN 1.0 2.5896905662 -1.0816665671 0.6475998251 HYDROGEN 1.0 0.2061200674 2.8998818699 -0.9472444777 HYDROGEN 1.0 3.8618411594 0.9738419956 0.1499066397 HYDROGEN 1.0 2.6612074555 2.9798459526 -0.6537355730 - HYDROGEN 1.0 -3.7643346581 0.0341422316 -0.5609558949 - HYDROGEN 1.0 -4.3441971308 1.1374171909 0.6976679105 - HYDROGEN 1.0 -3.7806118120 1.7597720302 -0.8577248480 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:02:21 2014 + HYDROGEN 1.0 -3.7643346581 0.0341422316 -0.5609558948 + HYDROGEN 1.0 -4.3441971308 1.1374171910 0.6976679105 + HYDROGEN 1.0 -3.7806118120 1.7597720301 -0.8577248481 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:07:14 2014 C9H8O4 -E(RHF)= -644.6751289338, E(NUC)= 784.4730105531, 9 ITERS +E(RHF)= -644.6751289338, E(NUC)= 784.4730105498, 9 ITERS $VEC - 1 1 6.12351437E-08-9.09161267E-05 2.01009980E-04 1.89882803E-04-3.69932731E-05 + 1 1 6.12351409E-08-9.09161268E-05 2.01009980E-04 1.89882803E-04-3.69932731E-05 1 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2.80378056E-05 2.10612907E-04 1.05592069E-02-2.18342202E-02-7.66533819E-02 21 7 4.12896174E-02-2.31389313E-02-1.30493110E-02-5.88151425E-03-2.07405959E-03 -21 8 7.62262044E-05-1.40189914E-01 2.67608067E-01 2.81028028E-02 2.57865667E-03 +21 8 7.62262039E-05-1.40189914E-01 2.67608067E-01 2.81028028E-02 2.57865667E-03 21 9 1.17885010E-02 2.66149009E-01 1.15475761E-03 1.86873114E-03 5.12649610E-03 21 10-3.32475924E-02 6.80766042E-02-5.47880805E-02 2.58729600E-02-1.56571798E-02 21 11 4.93990327E-02-2.37979703E-02 3.58972848E-03-5.31807252E-03-5.99479515E-02 @@ -8382,67 +8382,67 @@ E(RHF)= -644.6751289338, E(NUC)= 784.4730105531, 9 ITERS 21 13 1.42660275E-02 1.30905788E-02-2.65993047E-03 5.38036255E-03-1.11722665E-02 21 14 1.07124253E-03 4.13792945E-03-1.15744031E-03-1.87327071E-02-5.22741627E-04 21 15 3.01378730E-04-1.53803319E-04 2.36308472E-02-5.44505342E-02-3.56619956E-02 -21 16 1.45184876E-03 4.49171471E-03-5.50371937E-02-1.42041350E-02-5.43513127E-05 -21 17-1.54674418E-04 6.04480884E-03-1.39987810E-02 1.73621834E-02 1.94290513E-02 -21 18-3.56413161E-03-1.35982240E-02 8.88402689E-03 7.33247361E-03-1.27964663E-03 +21 16 1.45184876E-03 4.49171470E-03-5.50371937E-02-1.42041350E-02-5.43513130E-05 +21 17-1.54674419E-04 6.04480884E-03-1.39987810E-02 1.73621834E-02 1.94290513E-02 +21 18-3.56413160E-03-1.35982240E-02 8.88402689E-03 7.33247361E-03-1.27964663E-03 21 19-1.47950622E-02 3.56427917E-02 2.04876917E-03 3.19422931E-02-1.02886680E-02 21 20 1.56327440E-02 9.75932315E-03 2.12468875E-03 9.17960250E-04-3.89097549E-02 -21 21 8.84038071E-02-1.51659613E-01-5.92187373E-03-4.27817194E-02 5.50599944E-02 +21 21 8.84038071E-02-1.51659613E-01-5.92187374E-03-4.27817194E-02 5.50599944E-02 21 22-1.92600785E-02-2.99396102E-03-2.03493522E-02 3.91776382E-02-8.57829793E-02 -21 23-4.99550018E-03 4.07240204E-04-1.90261386E-02-1.31594113E-01 3.99808239E-03 +21 23-4.99550019E-03 4.07240202E-04-1.90261386E-02-1.31594113E-01 3.99808238E-03 21 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1.47601080E-02-1.70303591E-03-6.84448968E-03 1.53394033E-02 1.43711070E-01 +23 6 1.47601080E-02-1.70303591E-03-6.84448967E-03 1.53394033E-02 1.43711070E-01 23 7-6.64985372E-02 3.85849295E-02 3.13391343E-02 2.06804157E-02-8.85480961E-03 -23 8 6.44386218E-03-5.53948670E-02 1.00643160E-01-5.99595458E-02-6.22644402E-04 -23 9 3.58370012E-03 1.29861693E-01-1.00367137E-02 4.20574943E-04 8.63710808E-04 +23 8 6.44386219E-03-5.53948670E-02 1.00643160E-01-5.99595458E-02-6.22644402E-04 +23 9 3.58370012E-03 1.29861693E-01-1.00367137E-02 4.20574943E-04 8.63710807E-04 23 10 2.32031635E-02-4.56565240E-02-1.47796726E-01 4.07648067E-02-3.67847665E-02 -23 11-6.44024183E-02-4.44783381E-02-2.78499298E-02-3.48512528E-03-5.63824437E-02 +23 11-6.44024183E-02-4.44783381E-02-2.78499297E-02-3.48512528E-03-5.63824437E-02 23 12 1.22914978E-01-1.24056720E-01-8.37342495E-02-1.15246579E-02 8.42577596E-02 -23 13 2.67720797E-02-3.00675072E-02 1.72633737E-02-1.10280156E-03 2.61534843E-03 -23 14-2.81642344E-02-1.09363074E-02-7.54033835E-04 1.20581897E-02-1.40575282E-02 +23 13 2.67720797E-02-3.00675072E-02 1.72633737E-02-1.10280156E-03 2.61534844E-03 +23 14-2.81642344E-02-1.09363074E-02-7.54033833E-04 1.20581897E-02-1.40575282E-02 23 15-2.47140788E-03-1.80067219E-03-2.04277944E-02 4.28491982E-02-2.98339839E-02 -23 16 2.53541374E-03 3.90398971E-02 7.61423326E-02-1.58409841E-02 2.07604814E-04 +23 16 2.53541374E-03 3.90398971E-02 7.61423326E-02-1.58409841E-02 2.07604816E-04 23 17 1.42463009E-02 1.07164621E-02-2.29084526E-02 9.10116224E-02 6.08794486E-02 -23 18-8.61892977E-03-4.30274819E-02 4.31279043E-02 3.33643376E-02-6.29838252E-03 -23 19-1.91215258E-02 4.70850951E-02-6.76571114E-02-2.91347233E-03-1.05317312E-02 -23 20 4.20662495E-03-2.73465201E-02-3.43171161E-03-1.50871128E-03 5.00448783E-02 -23 21-1.19551156E-01-9.60280398E-02 8.36666337E-03 9.84817091E-02-7.17348850E-02 -23 22-4.75878610E-03-3.39226581E-03-2.61816518E-03-2.22144658E-03 1.68597438E-03 +23 18-8.61892976E-03-4.30274819E-02 4.31279043E-02 3.33643376E-02-6.29838252E-03 +23 19-1.91215257E-02 4.70850951E-02-6.76571114E-02-2.91347235E-03-1.05317312E-02 +23 20 4.20662494E-03-2.73465202E-02-3.43171161E-03-1.50871128E-03 5.00448783E-02 +23 21-1.19551156E-01-9.60280398E-02 8.36666338E-03 9.84817091E-02-7.17348850E-02 +23 22-4.75878610E-03-3.39226581E-03-2.61816518E-03-2.22144658E-03 1.68597437E-03 23 23 2.40443978E-01-5.87214421E-02-8.08663183E-02 2.49499073E-02 1.51553045E-01 23 24-3.14758023E-02-4.41909384E-02-5.73046248E-02-1.51334434E-02-5.56703627E-02 23 25-1.03735387E-02-6.90590282E-02-2.72878666E-02 8.49726061E-02 2.30266441E-02 @@ -8452,50 +8452,50 @@ E(RHF)= -644.6751289338, E(NUC)= 784.4730105531, 9 ITERS 24 2 1.17178478E-01 5.25604200E-02-1.11473114E-02 1.01708313E-02-6.59689596E-02 24 3 1.36490030E-01-1.00534455E-01 3.61001790E-02-2.72433099E-02 1.10131062E-01 24 4-4.66713457E-02 3.48453852E-02-1.85114149E-02-1.36999631E-02 3.01006324E-02 -24 5 2.82400761E-02-1.29852247E-01 4.51538632E-02 1.15368274E-02 1.80197108E-02 +24 5 2.82400761E-02-1.29852247E-01 4.51538632E-02 1.15368274E-02 1.80197109E-02 24 6-1.71495759E-02 7.68031038E-03 5.04863262E-02-1.03989557E-01-6.19011620E-02 24 7 1.73882614E-02-1.40560547E-02-7.82851329E-02-3.12425835E-02-1.27951492E-02 -24 8-2.94721246E-05-1.37347710E-02 2.55443785E-02-2.42054845E-02 7.41240034E-03 -24 9-1.62776228E-03 2.94843690E-02-6.37550193E-03 3.45928179E-04-1.16536362E-03 +24 8-2.94721245E-05-1.37347710E-02 2.55443785E-02-2.42054845E-02 7.41240034E-03 +24 9-1.62776228E-03 2.94843690E-02-6.37550192E-03 3.45928178E-04-1.16536362E-03 24 10 6.40000708E-02-1.30647664E-01 4.05029973E-02-1.49313199E-01 4.91301543E-02 24 11-1.14829610E-01 2.48557606E-02-3.46755171E-02 1.12757560E-02 2.51712666E-02 24 12-5.53440961E-02-8.11422901E-02 2.05501562E-01-8.69418090E-02-3.29769846E-02 -24 13-3.75698320E-03 4.09408803E-02-1.44156358E-02 3.41157522E-02-7.56645617E-02 +24 13-3.75698319E-03 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7-8.74872011E-02-2.75323745E-01-2.06530478E-03 3.16414779E-02-7.19116104E-02 +46 8-2.27753459E-01 1.61705241E-04-6.59463256E-04 1.30585099E-03-1.52445775E-03 +46 9 8.20862736E-04-2.60943691E-03 2.94035438E-03 3.10703104E-03-1.27882452E-03 +46 10 4.78581681E-04 6.88856395E-04-3.76037901E-02 9.48364651E-02 3.12514424E-01 +46 11-7.49920122E-03-3.84812521E-02 8.81075276E-02 2.80566106E-01 6.29978814E-04 +46 12-1.48145171E-03-4.71630140E-03 3.09526756E-02 8.29183409E-02-3.05677530E-03 +46 13-1.21678414E-02 1.34505314E-02 5.26408306E-02 2.87750123E-04-6.99673718E-04 46 14 2.19626836E-02-6.00642161E-02-1.62712671E-01-2.74286041E-03 1.86566087E-02 -46 15-5.06615963E-02-1.37050466E-01 1.04086545E-03-3.28945890E-03-3.70768353E-03 -46 16 2.01487700E-02-1.49500122E-02-2.40630907E-04-1.18838990E-03 1.58549275E-02 -46 17-1.17487882E-02 1.31666674E-04-4.46315083E-04 3.53974382E-03-7.57695913E-03 -46 18-2.21130299E-02 7.13380002E-05 2.94395199E-03-5.02399967E-03-1.62561935E-02 -46 19-3.88301071E-04 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8.32798126E-04-2.35521005E-04-2.08114113E-04 -46 26 1.36555265E-03 1.38614351E-03 1.24877575E-03 5.36331937E-03-9.54530254E-04 +46 22-5.21564410E-03 1.02108021E-03-9.15747834E-04-4.23058725E-03 1.02770155E-02 +46 23-9.02981246E-03-2.54867526E-02-3.52208928E-02 1.68158623E-02-8.41345869E-03 +46 24-2.23792949E-02-3.24707216E-02 1.48825448E-04 6.95481733E-04-6.09871750E-04 +46 25 3.03090636E-04-6.09015276E-04 8.32798127E-04-2.35521006E-04-2.08114113E-04 +46 26 1.36555265E-03 1.38614351E-03 1.24877575E-03 5.36331937E-03-9.54530253E-04 46 27 7.03990924E-04-1.74153948E-03-3.03696993E-03 -47 1-1.98098933E-04 1.61977261E-03-3.07177271E-02 7.23733392E-02 2.24439152E-01 +47 1-1.98098934E-04 1.61977261E-03-3.07177271E-02 7.23733392E-02 2.24439152E-01 47 2 7.04929377E-03-2.62800556E-02 6.41934908E-02 1.87812304E-01 1.02524459E-03 47 3-1.04326346E-03 3.35967500E-02-7.33709616E-02-2.36434268E-01-1.59890143E-02 -47 4 2.30432770E-02-4.91589595E-02-2.05761656E-01-1.28023234E-06 1.35037353E-03 -47 5-3.68740646E-02 9.17868347E-02 2.84981055E-01-7.19143120E-03-2.73294547E-02 -47 6 7.78011835E-02 2.43014301E-01-5.97323382E-04 1.99718732E-03-9.84292053E-03 -47 7 1.46737096E-02 4.79910256E-02 8.87461246E-03-7.86146818E-03 8.78332778E-03 +47 4 2.30432770E-02-4.91589595E-02-2.05761656E-01-1.28023184E-06 1.35037353E-03 +47 5-3.68740646E-02 9.17868347E-02 2.84981055E-01-7.19143119E-03-2.73294547E-02 +47 6 7.78011835E-02 2.43014301E-01-5.97323383E-04 1.99718732E-03-9.84292053E-03 +47 7 1.46737096E-02 4.79910256E-02 8.87461247E-03-7.86146818E-03 8.78332778E-03 47 8 4.09831045E-02 4.68073489E-04-1.14305327E-03-1.14588772E-02-3.70969599E-03 -47 9-6.71268500E-03 1.41893082E-02-8.91271549E-03-1.80422881E-03-4.54916885E-04 +47 9-6.71268501E-03 1.41893082E-02-8.91271550E-03-1.80422881E-03-4.54916886E-04 47 10-1.86466903E-04 1.38122891E-03 8.77635397E-03-1.97145358E-02-6.33677086E-02 -47 11-8.65598366E-03 5.26632663E-04-3.51597504E-02-5.42486067E-02-2.37388013E-03 +47 11-8.65598366E-03 5.26632658E-04-3.51597504E-02-5.42486067E-02-2.37388013E-03 47 12 7.83282108E-03 1.77232315E-02-9.21140816E-02-2.84265519E-01 8.66252373E-03 -47 13 5.70291085E-02-6.78658299E-02-2.10349846E-01-6.47671044E-05 6.40511473E-05 -47 14-4.69545575E-03 5.82457035E-03 1.59132468E-02 1.54927339E-03-3.94377072E-03 +47 13 5.70291085E-02-6.78658299E-02-2.10349846E-01-6.47671044E-05 6.40511471E-05 +47 14-4.69545576E-03 5.82457035E-03 1.59132468E-02 1.54927339E-03-3.94377072E-03 47 15 6.05795712E-03 1.47758214E-02-1.99500482E-03 8.12501460E-03-1.78728633E-02 -47 16-1.49068371E-03 4.31766480E-02-1.15255492E-02-1.85567012E-02-2.54833396E-03 -47 17 3.72481576E-02-8.16838712E-04 2.21235649E-03-3.99574824E-03 8.14463137E-03 +47 16-1.49068369E-03 4.31766480E-02-1.15255492E-02-1.85567012E-02-2.54833395E-03 +47 17 3.72481576E-02-8.16838711E-04 2.21235649E-03-3.99574824E-03 8.14463137E-03 47 18 1.05163102E-02 3.94245303E-03-2.30987321E-03 4.46256110E-03 8.80313415E-03 -47 19 4.39808622E-04 4.05003568E-05 1.27455734E-03-3.79171987E-03-6.85781181E-03 +47 19 4.39808622E-04 4.05003563E-05 1.27455734E-03-3.79171987E-03-6.85781181E-03 47 20-1.40274078E-02-2.52371711E-03-3.23665669E-03 3.14795456E-03-1.21084189E-02 -47 21 3.32690685E-02 5.55531893E-02-6.04779281E-03-5.61778960E-02 2.73342172E-02 -47 22 2.64510132E-02 3.23835184E-03 1.57769641E-02 1.41043133E-02-3.57318678E-02 +47 21 3.32690685E-02 5.55531893E-02-6.04779282E-03-5.61778960E-02 2.73342172E-02 +47 22 2.64510132E-02 3.23835184E-03 1.57769641E-02 1.41043133E-02-3.57318677E-02 47 23 2.70919085E-02 5.68011786E-02 1.37278291E-01-4.63961349E-02 2.28109837E-02 -47 24 5.40299936E-02 1.31176726E-01-1.83416406E-03-2.10403135E-03 9.22991940E-05 -47 25-2.89243283E-06-9.07194193E-04-9.75267223E-03 7.41741219E-04-4.94447961E-04 +47 24 5.40299936E-02 1.31176726E-01-1.83416406E-03-2.10403135E-03 9.22991937E-05 +47 25-2.89243417E-06-9.07194194E-04-9.75267223E-03 7.41741218E-04-4.94447962E-04 47 26-1.11961861E-03-1.12354812E-03 3.86112626E-03-1.66873393E-03 2.74246878E-03 -47 27-3.46452459E-04 8.60226312E-04-2.54588580E-03 +47 27-3.46452460E-04 8.60226314E-04-2.54588580E-03 $END $GRAD E= -644.6751289338 GMAX= 0.0042980 GRMS= 0.0012493 -CARBON 6. 9.8023767218E-04 3.7552477645E-04 -2.4035697820E-04 -CARBON 6. 9.6641021687E-04 5.8615803495E-04 -1.6792898574E-04 -CARBON 6. -2.5024400257E-04 3.8617802114E-04 -3.7424239398E-04 -CARBON 6. 3.9982090664E-04 -2.9031480482E-04 5.4356587637E-04 -CARBON 6. 9.2932646488E-04 2.1095512612E-04 -8.0648900184E-06 -CARBON 6. -9.5762682413E-04 -1.0501380539E-03 1.8251202504E-04 -CARBON 6. -2.6423622715E-03 2.1752602174E-03 -6.7175746802E-04 -OXYGEN 8. 4.5974078538E-04 -3.5907250782E-05 1.0828901212E-03 -OXYGEN 8. -1.4328868600E-03 -9.3332367655E-04 -3.0588504356E-03 -OXYGEN 8. 2.5939642019E-03 1.1986143818E-03 -4.8945585963E-04 -CARBON 6. -2.6521092224E-03 -1.1218396570E-03 -1.6541283460E-03 -CARBON 6. 2.0361422152E-03 3.1232327327E-03 6.1885365208E-04 -OXYGEN 8. -1.1753931610E-04 -4.2980261749E-03 3.2644840932E-03 -HYDROGEN 1. 1.2375643628E-05 -5.1653764825E-04 -6.7433566208E-05 -HYDROGEN 1. -5.4848915642E-06 -7.6478965496E-04 3.9760028451E-04 -HYDROGEN 1. -5.0420848006E-04 2.5416061570E-04 -3.2716850911E-04 -HYDROGEN 1. 5.6233909919E-04 5.8576049151E-05 1.6259711937E-04 -HYDROGEN 1. 2.6506553246E-04 5.1876607811E-04 -1.3165987013E-04 -HYDROGEN 1. 9.6869777281E-05 -4.1216473353E-04 2.7835716079E-04 -HYDROGEN 1. -6.5697457178E-04 2.4358295646E-05 3.7059883058E-04 -HYDROGEN 1. -8.2856069534E-05 5.1125733042E-04 2.8958814199E-04 +CARBON 6. 9.8023766568E-04 3.7552477405E-04 -2.4035697466E-04 +CARBON 6. 9.6641021536E-04 5.8615803134E-04 -1.6792898693E-04 +CARBON 6. -2.5024400376E-04 3.8617801646E-04 -3.7424239492E-04 +CARBON 6. 3.9982090547E-04 -2.9031479807E-04 5.4356587773E-04 +CARBON 6. 9.2932648377E-04 2.1095512570E-04 -8.0648938818E-06 +CARBON 6. -9.5762682367E-04 -1.0501380571E-03 1.8251202588E-04 +CARBON 6. -2.6423622608E-03 2.1752602164E-03 -6.7175747151E-04 +OXYGEN 8. 4.5974078506E-04 -3.5907235550E-05 1.0828901100E-03 +OXYGEN 8. -1.4328868646E-03 -9.3332366995E-04 -3.0588504184E-03 +OXYGEN 8. 2.5939642016E-03 1.1986143938E-03 -4.8945586492E-04 +CARBON 6. -2.6521092184E-03 -1.1218396715E-03 -1.6541283410E-03 +CARBON 6. 2.0361422104E-03 3.1232327334E-03 6.1885365760E-04 +OXYGEN 8. -1.1753933323E-04 -4.2980261775E-03 3.2644840798E-03 +HYDROGEN 1. 1.2375646897E-05 -5.1653765228E-04 -6.7433563995E-05 +HYDROGEN 1. -5.4848879458E-06 -7.6478965737E-04 3.9760028446E-04 +HYDROGEN 1. -5.0420848082E-04 2.5416061563E-04 -3.2716850917E-04 +HYDROGEN 1. 5.6233910044E-04 5.8576048593E-05 1.6259712072E-04 +HYDROGEN 1. 2.6506553382E-04 5.1876607809E-04 -1.3165986968E-04 +HYDROGEN 1. 9.6869777736E-05 -4.1216473530E-04 2.7835716333E-04 +HYDROGEN 1. -6.5697457115E-04 2.4358295848E-05 3.7059883236E-04 +HYDROGEN 1. -8.2856069256E-05 5.1125733259E-04 2.8958814373E-04 $END -------------------- DATA FROM NSERCH= 5 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0904954771 -0.2027102651 0.2886146914 + CARBON 6.0 2.0904954772 -0.2027102651 0.2886146914 CARBON 6.0 0.7544353407 2.0504862021 -0.5909342602 CARBON 6.0 2.8020130518 0.9475377350 0.0084076943 CARBON 6.0 2.1291585249 2.0780240652 -0.4333478300 - CARBON 6.0 -3.6294826847 1.0045699970 -0.1120959865 + CARBON 6.0 -3.6294826847 1.0045699969 -0.1120959865 CARBON 6.0 0.7031076765 -0.2519514807 0.1369083019 CARBON 6.0 0.0480724002 0.8959858704 -0.3059233707 - OXYGEN 8.0 0.6690451782 -2.5048729812 0.8886392490 - OXYGEN 8.0 -1.9446421754 1.2763613606 1.5889987027 - OXYGEN 8.0 -1.2779343405 -1.5965615256 0.3141745725 - CARBON 6.0 0.0585909836 -1.5370152769 0.4769530701 - CARBON 6.0 -2.2502725920 1.0853379464 0.4397505149 - OXYGEN 8.0 -1.3197090934 0.9222038820 -0.5482012267 - HYDROGEN 1.0 -1.6343546816 -2.4485943874 0.5571433845 - HYDROGEN 1.0 2.5872211411 -1.0864365706 0.6347055928 + OXYGEN 8.0 0.6690451782 -2.5048729813 0.8886392491 + OXYGEN 8.0 -1.9446421755 1.2763613609 1.5889987028 + OXYGEN 8.0 -1.2779343404 -1.5965615257 0.3141745723 + CARBON 6.0 0.0585909837 -1.5370152770 0.4769530701 + CARBON 6.0 -2.2502725921 1.0853379465 0.4397505149 + OXYGEN 8.0 -1.3197090934 0.9222038819 -0.5482012266 + HYDROGEN 1.0 -1.6343546815 -2.4485943874 0.5571433842 + HYDROGEN 1.0 2.5872211412 -1.0864365706 0.6347055928 HYDROGEN 1.0 0.2141656423 2.9075021672 -0.9391095997 - HYDROGEN 1.0 3.8664492070 0.9643593784 0.1349646588 - HYDROGEN 1.0 2.6701515116 2.9774169859 -0.6554227798 - HYDROGEN 1.0 -3.7587723684 0.0506263362 -0.6058258127 - HYDROGEN 1.0 -4.3502161930 1.1178509620 0.6813529727 - HYDROGEN 1.0 -3.7744041203 1.7771926347 -0.8566910039 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:02:39 2014 + HYDROGEN 1.0 3.8664492071 0.9643593784 0.1349646588 + HYDROGEN 1.0 2.6701515117 2.9774169859 -0.6554227798 + HYDROGEN 1.0 -3.7587723685 0.0506263361 -0.6058258125 + HYDROGEN 1.0 -4.3502161931 1.1178509621 0.6813529727 + HYDROGEN 1.0 -3.7744041204 1.7771926346 -0.8566910040 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:07:29 2014 C9H8O4 -E(RHF)= -644.6753318410, E(NUC)= 784.6745361233, 9 ITERS +E(RHF)= -644.6753318410, E(NUC)= 784.6745361141, 9 ITERS $VEC - 1 1-1.56890327E-08-9.16734378E-05 2.01623521E-04 1.89174409E-04-3.81614074E-05 + 1 1-1.56890315E-08-9.16734378E-05 2.01623521E-04 1.89174409E-04-3.81614074E-05 1 2-3.84583360E-03 5.86699581E-04-9.97738612E-04 3.95206859E-04-6.55632342E-06 1 3-5.74288759E-05 5.50044700E-05 3.87578072E-05-5.88331106E-06 8.51159277E-04 - 1 4-1.18692674E-03-2.85101388E-04-4.95484512E-05-2.46809781E-05-2.02345389E-04 + 1 4-1.18692674E-03-2.85101388E-04-4.95484511E-05-2.46809781E-05-2.02345389E-04 1 5 1.37799040E-05-3.17674327E-05 1.33045260E-05 2.03498442E-03-1.12868087E-03 1 6-3.32215478E-04-3.73671977E-05 1.49011514E-06 2.11068872E-05-5.52388351E-05 - 1 7 1.82803004E-05-1.14946809E-05 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1.31519335E-01-1.87948596E-03-2.09399176E-03 2.63165093E-04 -47 25 1.57829713E-04-5.22059632E-04-8.99807568E-03 6.89842519E-04-4.86497120E-04 +47 23 2.58492878E-02 5.87004839E-02 1.37597453E-01-4.70916850E-02 2.11342792E-02 +47 24 5.60500386E-02 1.31519335E-01-1.87948596E-03-2.09399176E-03 2.63165091E-04 +47 25 1.57829711E-04-5.22059636E-04-8.99807568E-03 6.89842520E-04-4.86497120E-04 47 26-1.08084866E-03-1.00131513E-03 4.11293852E-03-1.92543257E-03 2.81485466E-03 -47 27-1.40399456E-04 6.88843381E-04-2.43414666E-03 +47 27-1.40399458E-04 6.88843384E-04-2.43414666E-03 $END $GRAD E= -644.6753318410 GMAX= 0.0034024 GRMS= 0.0009506 -CARBON 6. 1.0074997916E-03 6.3510782384E-04 -5.6577074345E-04 -CARBON 6. 1.3340659731E-03 4.4795654376E-04 4.4520778033E-04 -CARBON 6. -5.7869928146E-04 -1.0332930846E-05 -2.5355637692E-04 -CARBON 6. -1.4832226664E-04 -4.5948610777E-04 3.9705970742E-04 -CARBON 6. -2.3912218993E-04 4.0372113328E-04 2.1140396797E-03 -CARBON 6. 4.2252880692E-04 -4.6903913057E-04 6.3267347244E-05 -CARBON 6. -1.5529094814E-03 1.8799176976E-03 -4.0670210892E-04 -OXYGEN 8. -2.1791859584E-04 7.0315590171E-04 7.8397627002E-04 -OXYGEN 8. -9.9798157431E-04 -9.1074110866E-04 -1.8927573532E-03 -OXYGEN 8. 1.2748170390E-03 -9.5324816353E-05 3.1425902913E-04 -CARBON 6. -1.0499938123E-03 -1.1235489115E-03 -1.3369104798E-03 -CARBON 6. 1.5784194503E-03 2.9885519934E-03 -1.4185555002E-04 -OXYGEN 8. -3.4733816122E-04 -3.4024113428E-03 1.7909528022E-03 -HYDROGEN 1. -1.0398670330E-04 -3.5819826300E-04 -2.4656603734E-04 -HYDROGEN 1. -2.4213137515E-04 -6.1420054011E-04 3.0817478872E-04 -HYDROGEN 1. -5.0260072996E-04 1.0318818860E-04 -2.6569337149E-04 -HYDROGEN 1. 3.4668802702E-04 8.9332445692E-05 1.5129443842E-04 -HYDROGEN 1. 1.1868746948E-04 3.0397289263E-04 -1.3247972999E-04 -HYDROGEN 1. 2.1612229373E-04 -5.2864525891E-05 -6.7208771577E-04 -HYDROGEN 1. -3.7559432159E-04 -1.0660809219E-05 2.8903685039E-05 -HYDROGEN 1. 5.7769637864E-05 -4.8096136276E-05 -4.8275606605E-04 +CARBON 6. 1.0074997936E-03 6.3510782509E-04 -5.6577073881E-04 +CARBON 6. 1.3340659761E-03 4.4795654723E-04 4.4520777802E-04 +CARBON 6. -5.7869928307E-04 -1.0332928325E-05 -2.5355637968E-04 +CARBON 6. -1.4832225129E-04 -4.5948611118E-04 3.9705971154E-04 +CARBON 6. -2.3912218848E-04 4.0372113405E-04 2.1140396739E-03 +CARBON 6. 4.2252880530E-04 -4.6903912661E-04 6.3267345643E-05 +CARBON 6. -1.5529094637E-03 1.8799176953E-03 -4.0670211968E-04 +OXYGEN 8. -2.1791858386E-04 7.0315587386E-04 7.8397627672E-04 +OXYGEN 8. -9.9798157664E-04 -9.1074110414E-04 -1.8927573435E-03 +OXYGEN 8. 1.2748170414E-03 -9.5324815423E-05 3.1425902397E-04 +CARBON 6. -1.0499938201E-03 -1.1235489006E-03 -1.3369104866E-03 +CARBON 6. 1.5784194383E-03 2.9885519904E-03 -1.4185555166E-04 +OXYGEN 8. -3.4733817370E-04 -3.4024113528E-03 1.7909528108E-03 +HYDROGEN 1. -1.0398669968E-04 -3.5819825768E-04 -2.4656603811E-04 +HYDROGEN 1. -2.4213137345E-04 -6.1420053819E-04 3.0817478725E-04 +HYDROGEN 1. -5.0260073016E-04 1.0318818879E-04 -2.6569337183E-04 +HYDROGEN 1. 3.4668802787E-04 8.9332445906E-05 1.5129443917E-04 +HYDROGEN 1. 1.1868747098E-04 3.0397289241E-04 -1.3247972934E-04 +HYDROGEN 1. 2.1612229219E-04 -5.2864528333E-05 -6.7208771011E-04 +HYDROGEN 1. -3.7559432514E-04 -1.0660809494E-05 2.8903684693E-05 +HYDROGEN 1. 5.7769636292E-05 -4.8096132762E-05 -4.8275606158E-04 $END -------------------- DATA FROM NSERCH= 6 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) @@ -10452,524 +10452,524 @@ HYDROGEN 1. 5.7769637864E-05 -4.8096136276E-05 -4.8275606605E-04 CARBON 6.0 0.7669672624 2.0611628548 -0.5873890019 CARBON 6.0 2.8106527497 0.9410139649 -0.0072174450 CARBON 6.0 2.1426360628 2.0785462261 -0.4395154908 - CARBON 6.0 -3.6217017429 0.9805603834 -0.1291282049 + CARBON 6.0 -3.6217017428 0.9805603834 -0.1291282048 CARBON 6.0 0.7045709407 -0.2414094136 0.1345550754 CARBON 6.0 0.0567435292 0.9091998004 -0.3054229220 - OXYGEN 8.0 0.6447661224 -2.4949756807 0.8870370660 - OXYGEN 8.0 -1.9465708358 1.2006973004 1.5925252211 - OXYGEN 8.0 -1.2972124124 -1.5440922536 0.3554664398 - CARBON 6.0 0.0456590032 -1.5143979717 0.4885387485 - CARBON 6.0 -2.2473541701 1.0526744784 0.4357252809 + OXYGEN 8.0 0.6447661223 -2.4949756806 0.8870370661 + OXYGEN 8.0 -1.9465708357 1.2006973001 1.5925252211 + OXYGEN 8.0 -1.2972124125 -1.5440922535 0.3554664398 + CARBON 6.0 0.0456590031 -1.5143979716 0.4885387485 + CARBON 6.0 -2.2473541700 1.0526744783 0.4357252808 OXYGEN 8.0 -1.3104846510 0.9416155489 -0.5556272669 - HYDROGEN 1.0 -1.6674800689 -2.3865840813 0.6088082527 - HYDROGEN 1.0 2.5853743675 -1.0909140276 0.6176380251 - HYDROGEN 1.0 0.2306954784 2.9217220418 -0.9308087159 - HYDROGEN 1.0 3.8755221853 0.9496158554 0.1109248008 + HYDROGEN 1.0 -1.6674800691 -2.3865840812 0.6088082528 + HYDROGEN 1.0 2.5853743674 -1.0909140276 0.6176380251 + HYDROGEN 1.0 0.2306954784 2.9217220419 -0.9308087159 + HYDROGEN 1.0 3.8755221852 0.9496158555 0.1109248008 HYDROGEN 1.0 2.6885124664 2.9740818673 -0.6623021778 - HYDROGEN 1.0 -3.7346522556 0.0493346151 -0.6679634993 - HYDROGEN 1.0 -4.3501129014 1.0548943415 0.6603320438 - HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405474 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:02:57 2014 + HYDROGEN 1.0 -3.7346522555 0.0493346151 -0.6679634994 + HYDROGEN 1.0 -4.3501129013 1.0548943413 0.6603320439 + HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405472 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:07:45 2014 C9H8O4 -E(RHF)= -644.6754369415, E(NUC)= 786.3656853773, 9 ITERS +E(RHF)= -644.6754369415, E(NUC)= 786.3656853901, 9 ITERS $VEC - 1 1-7.80722050E-08-9.20870705E-05 2.01641660E-04 1.85719968E-04-4.01360422E-05 - 1 2-3.80554324E-03 5.75887207E-04-9.55502569E-04 3.90801850E-04-6.56180420E-06 - 1 3-5.69292268E-05 5.49928733E-05 3.80267823E-05-5.94910376E-06 8.55937867E-04 - 1 4-1.24104338E-03-2.75309039E-04-5.67583935E-05-2.42608715E-05-1.99676041E-04 + 1 1-7.80721987E-08-9.20870704E-05 2.01641660E-04 1.85719968E-04-4.01360422E-05 + 1 2-3.80554324E-03 5.75887208E-04-9.55502568E-04 3.90801850E-04-6.56180420E-06 + 1 3-5.69292267E-05 5.49928733E-05 3.80267823E-05-5.94910376E-06 8.55937867E-04 + 1 4-1.24104338E-03-2.75309039E-04-5.67583936E-05-2.42608715E-05-1.99676041E-04 1 5 1.35148921E-05-3.06902003E-05 1.26672516E-05 1.99517261E-03-1.10314908E-03 - 1 6-3.13819404E-04-3.59519449E-05 1.43575158E-06 2.16071266E-05-5.56666288E-05 - 1 7 1.71061925E-05-1.16695367E-05 4.55732233E-05-1.59435913E-04 5.62571756E-04 - 1 8-1.89877433E-04 2.11458606E-06 2.41592313E-05 1.25530231E-05-1.50646656E-05 - 1 9 1.46642053E-05 2.83932109E-05-7.39258410E-05 1.09967299E-04-3.10930830E-05 + 1 6-3.13819403E-04-3.59519451E-05 1.43575158E-06 2.16071266E-05-5.56666288E-05 + 1 7 1.71061925E-05-1.16695367E-05 4.55732235E-05-1.59435913E-04 5.62571756E-04 + 1 8-1.89877433E-04 2.11458607E-06 2.41592314E-05 1.25530231E-05-1.50646656E-05 + 1 9 1.46642053E-05 2.83932110E-05-7.39258410E-05 1.09967299E-04-3.10930830E-05 1 10 1.47538732E-05 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7.96369857E-03-2.01342740E-02 47 16-1.21111289E-02 4.39678486E-02-1.19629606E-02-2.00496447E-02-1.20009745E-02 47 17 3.79898556E-02-8.34663365E-04 2.35749798E-03-3.07388829E-03 8.23164316E-03 -47 18 9.96970261E-03 3.55331951E-03-2.20815472E-03 4.38673481E-03 8.37526345E-03 -47 19 2.41160092E-04 1.78221068E-04 8.89824598E-04-3.27758821E-03-7.33589332E-03 -47 20-8.05890579E-03-1.20047883E-03-1.49924972E-03 3.22779235E-03-1.18502987E-02 -47 21 3.23765553E-02 5.59743603E-02-9.21110693E-04-5.55275258E-02 2.73100878E-02 +47 18 9.96970261E-03 3.55331951E-03-2.20815472E-03 4.38673481E-03 8.37526344E-03 +47 19 2.41160092E-04 1.78221068E-04 8.89824598E-04-3.27758822E-03-7.33589332E-03 +47 20-8.05890578E-03-1.20047883E-03-1.49924972E-03 3.22779235E-03-1.18502987E-02 +47 21 3.23765553E-02 5.59743603E-02-9.21110684E-04-5.55275258E-02 2.73100878E-02 47 22 2.50324310E-02 3.14103295E-03 1.67554202E-02 1.40746279E-02-3.54263025E-02 47 23 2.36453300E-02 6.28841440E-02 1.38110589E-01-4.82963943E-02 1.82172869E-02 -47 24 6.02650778E-02 1.32109591E-01-2.04733601E-03-2.10485942E-03 5.43829333E-04 -47 25 4.11100274E-04 6.05508920E-05-7.68606113E-03 6.09810800E-04-4.68755003E-04 -47 26-1.04380303E-03-8.52589972E-04 4.54060268E-03-2.22033723E-03 2.89070062E-03 -47 27 6.16646013E-05 4.24852501E-04-2.14259757E-03 +47 24 6.02650778E-02 1.32109591E-01-2.04733601E-03-2.10485942E-03 5.43829334E-04 +47 25 4.11100273E-04 6.05508930E-05-7.68606113E-03 6.09810799E-04-4.68755004E-04 +47 26-1.04380303E-03-8.52589974E-04 4.54060268E-03-2.22033724E-03 2.89070062E-03 +47 27 6.16646030E-05 4.24852498E-04-2.14259757E-03 $END $GRAD E= -644.6754369415 GMAX= 0.0037322 GRMS= 0.0009512 -CARBON 6. 6.6597439349E-04 1.5266044806E-04 -8.1038710040E-04 -CARBON 6. 6.0107988270E-04 4.3184276671E-04 1.1737000804E-03 -CARBON 6. -1.7537231795E-04 -3.1776280927E-04 -3.4442103079E-05 -CARBON 6. -3.0392972690E-04 8.2761980464E-05 -1.3432704736E-05 -CARBON 6. -1.4420964694E-03 3.6447848942E-04 3.5837116972E-03 -CARBON 6. 2.8523457665E-04 7.0279863222E-04 -6.5745919634E-04 -CARBON 6. 6.7135646044E-04 8.7424968237E-04 4.5424161697E-04 -OXYGEN 8. 3.1016935863E-04 -1.1974560815E-04 1.0214812001E-03 -OXYGEN 8. -1.2240491507E-04 -1.4220647867E-03 -1.3831667546E-03 -OXYGEN 8. -7.8526865444E-04 1.0659353787E-03 7.8886038538E-04 -CARBON 6. -1.1709251542E-04 -2.8888939285E-04 -9.2375369473E-04 -CARBON 6. 7.7345020313E-04 2.5315660306E-03 1.9755598549E-04 -OXYGEN 8. -6.5789361740E-04 -3.7321741068E-03 2.2648274189E-04 -HYDROGEN 1. 6.3542209719E-05 8.3864640354E-05 -5.2030026916E-04 -HYDROGEN 1. -4.4476687448E-04 4.1493862824E-05 4.3210470250E-05 -HYDROGEN 1. -1.7025411395E-04 -2.3589075015E-04 -9.6477776597E-05 -HYDROGEN 1. -1.3116271116E-04 9.8049881518E-05 1.1763341804E-04 -HYDROGEN 1. -9.9984341183E-05 -1.0662167759E-04 -9.8665579281E-05 -HYDROGEN 1. 4.2314052729E-04 6.9293311884E-04 -1.5733716526E-03 -HYDROGEN 1. 2.9177276662E-04 -5.0313139920E-05 -2.4677333121E-04 -HYDROGEN 1. 3.6450588294E-04 -8.4917264110E-04 -1.2486474395E-03 +CARBON 6. 6.6597439688E-04 1.5266045402E-04 -8.1038710133E-04 +CARBON 6. 6.0107988482E-04 4.3184275147E-04 1.1737000881E-03 +CARBON 6. -1.7537231700E-04 -3.1776280879E-04 -3.4442104433E-05 +CARBON 6. -3.0392974401E-04 8.2761972037E-05 -1.3432704536E-05 +CARBON 6. -1.4420964799E-03 3.6447848899E-04 3.5837117089E-03 +CARBON 6. 2.8523458226E-04 7.0279863495E-04 -6.5745919574E-04 +CARBON 6. 6.7135645861E-04 8.7424968546E-04 4.5424161471E-04 +OXYGEN 8. 3.1016935748E-04 -1.1974558307E-04 1.0214811926E-03 +OXYGEN 8. -1.2240490685E-04 -1.4220647971E-03 -1.3831667751E-03 +OXYGEN 8. -7.8526868576E-04 1.0659353728E-03 7.8886039238E-04 +CARBON 6. -1.1709250254E-04 -2.8888939994E-04 -9.2375369726E-04 +CARBON 6. 7.7345021397E-04 2.5315660348E-03 1.9755599462E-04 +OXYGEN 8. -6.5789359428E-04 -3.7321741141E-03 2.2648276125E-04 +HYDROGEN 1. 6.3542208047E-05 8.3864648499E-05 -5.2030027290E-04 +HYDROGEN 1. -4.4476687767E-04 4.1493863505E-05 4.3210468945E-05 +HYDROGEN 1. -1.7025411398E-04 -2.3589075146E-04 -9.6477776225E-05 +HYDROGEN 1. -1.3116271267E-04 9.8049882251E-05 1.1763341848E-04 +HYDROGEN 1. -9.9984343611E-05 -1.0662167794E-04 -9.8665579560E-05 +HYDROGEN 1. 4.2314052678E-04 6.9293312057E-04 -1.5733716565E-03 +HYDROGEN 1. 2.9177276720E-04 -5.0313140207E-05 -2.4677333400E-04 +HYDROGEN 1. 3.6450588330E-04 -8.4917264342E-04 -1.2486474427E-03 $END -------------------- DATA FROM NSERCH= 7 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) @@ -11775,55 +11775,55 @@ HYDROGEN 1. 3.6450588294E-04 -8.4917264110E-04 -1.2486474395E-03 CARBON 6.0 0.7654123270 2.0592482918 -0.5875999944 CARBON 6.0 2.8091350658 0.9402356309 -0.0054055497 CARBON 6.0 2.1413561120 2.0771456727 -0.4388583782 - CARBON 6.0 -3.6247997608 0.9885257472 -0.1301921854 - CARBON 6.0 0.7029171257 -0.2439135730 0.1352042428 - CARBON 6.0 0.0546479412 0.9077414647 -0.3048855922 - OXYGEN 8.0 0.6558729937 -2.4979710708 0.8841746001 - OXYGEN 8.0 -1.9519512217 1.2178630715 1.5938734595 - OXYGEN 8.0 -1.2916983255 -1.5624393797 0.3526805811 + CARBON 6.0 -3.6247997608 0.9885257473 -0.1301921854 + CARBON 6.0 0.7029171257 -0.2439135730 0.1352042427 + CARBON 6.0 0.0546479412 0.9077414647 -0.3048855923 + OXYGEN 8.0 0.6558729938 -2.4979710707 0.8841746001 + OXYGEN 8.0 -1.9519512217 1.2178630716 1.5938734596 + OXYGEN 8.0 -1.2916983255 -1.5624393799 0.3526805811 CARBON 6.0 0.0504960856 -1.5207258704 0.4875583536 - CARBON 6.0 -2.2511578951 1.0621238476 0.4364406253 + CARBON 6.0 -2.2511578951 1.0621238477 0.4364406253 OXYGEN 8.0 -1.3128891498 0.9443939444 -0.5544735321 - HYDROGEN 1.0 -1.6536087757 -2.4086919447 0.6056470675 + HYDROGEN 1.0 -1.6536087756 -2.4086919449 0.6056470674 HYDROGEN 1.0 2.5860847038 -1.0908210253 0.6190877227 HYDROGEN 1.0 0.2305178663 2.9206076414 -0.9311848991 - HYDROGEN 1.0 3.8740244299 0.9487334521 0.1133845529 + HYDROGEN 1.0 3.8740244299 0.9487334521 0.1133845530 HYDROGEN 1.0 2.6874884455 2.9726706871 -0.6615054985 - HYDROGEN 1.0 -3.7402121358 0.0525277903 -0.6596381599 - HYDROGEN 1.0 -4.3531896494 1.0690848672 0.6593929683 - HYDROGEN 1.0 -3.7672737542 1.7825005919 -0.8520803649 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:03:14 2014 + HYDROGEN 1.0 -3.7402121358 0.0525277904 -0.6596381599 + HYDROGEN 1.0 -4.3531896494 1.0690848673 0.6593929683 + HYDROGEN 1.0 -3.7672737542 1.7825005920 -0.8520803649 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:07:59 2014 C9H8O4 -E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS +E(RHF)= -644.6755008938, E(NUC)= 785.4950177337, 8 ITERS $VEC - 1 1-2.65264698E-07-9.35543242E-05 2.01954250E-04 1.87404852E-04-4.03802694E-05 - 1 2-3.81824109E-03 5.71614217E-04-9.83938608E-04 3.97671370E-04-6.53740295E-06 + 1 1-2.65264696E-07-9.35543242E-05 2.01954250E-04 1.87404852E-04-4.03802694E-05 + 1 2-3.81824109E-03 5.71614218E-04-9.83938608E-04 3.97671370E-04-6.53740295E-06 1 3-5.64233869E-05 5.45478906E-05 3.76779381E-05-6.00559764E-06 8.58207797E-04 1 4-1.22478471E-03-2.72148026E-04-5.51969855E-05-2.44760673E-05-2.00796372E-04 1 5 1.33132926E-05-3.14834551E-05 1.29716795E-05 2.01757273E-03-1.11667308E-03 - 1 6-3.22436796E-04-3.46258681E-05 1.45118679E-06 2.15187388E-05-5.58403774E-05 - 1 7 1.78056590E-05-1.17329458E-05 3.02430234E-05-1.50576154E-04 5.60411410E-04 - 1 8-1.89977470E-04 1.79833120E-06 2.04893013E-05 1.18341385E-05-1.33273012E-05 - 1 9 1.39617209E-05 2.50897230E-05-7.54456136E-05 9.62529215E-05-2.91237354E-05 + 1 6-3.22436795E-04-3.46258682E-05 1.45118679E-06 2.15187388E-05-5.58403774E-05 + 1 7 1.78056590E-05-1.17329458E-05 3.02430233E-05-1.50576154E-04 5.60411410E-04 + 1 8-1.89977471E-04 1.79833119E-06 2.04893013E-05 1.18341385E-05-1.33273011E-05 + 1 9 1.39617209E-05 2.50897229E-05-7.54456136E-05 9.62529213E-05-2.91237354E-05 1 10 1.44029042E-05 8.63291282E-05-1.59278787E-04 1.75795426E-04-7.17713553E-05 1 11-1.04392845E-03 4.91583069E-03-4.35146266E-03 1.93437512E-03-2.29447800E-05 - 1 12-1.57297867E-04 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1-4.39146094E-03 8.80135976E-03-6.53187246E-03-1.99508546E-03 4.56468534E-05 +14 1-4.39146094E-03 8.80135976E-03-6.53187246E-03-1.99508546E-03 4.56468535E-05 14 2 3.61032985E-02-2.92392569E-03 2.03696810E-02-7.68142839E-03-5.53311796E-03 14 3 1.33590207E-02-5.25388035E-03-5.58436883E-03 1.22692907E-03-3.59046201E-02 -14 4-8.88459644E-03 2.09102878E-02-7.19048486E-03-7.24364560E-04 3.69398206E-03 +14 4-8.88459643E-03 2.09102878E-02-7.19048486E-03-7.24364560E-04 3.69398206E-03 14 5-1.14709860E-03-2.30279096E-04-7.94602613E-05-2.67245940E-02 1.42619093E-02 -14 6 5.38940234E-03 2.50401118E-04-1.17101195E-03 2.22795481E-03-1.65146188E-03 +14 6 5.38940234E-03 2.50401119E-04-1.17101195E-03 2.22795481E-03-1.65146188E-03 14 7-6.76884004E-04 8.00683539E-05 2.03815285E-02-6.93936776E-03-8.66597540E-03 14 8 1.61483437E-03-8.43516244E-03 1.65842602E-02 1.18382248E-02 6.66516472E-04 -14 9 4.02511159E-03-6.03508301E-04-1.34410816E-03-1.14830230E-03-8.58082858E-04 +14 9 4.02511159E-03-6.03508299E-04-1.34410816E-03-1.14830230E-03-8.58082858E-04 14 10-1.98683400E-02 3.94659951E-02-1.37391628E-02-1.19818155E-02 2.49575047E-03 -14 11 3.30217012E-03-3.37734778E-02-2.95856428E-02 7.36788805E-03-3.04537147E-02 -14 12 5.52778168E-02-3.64855001E-02-3.92675093E-03-1.75063617E-03 3.44017180E-02 +14 11 3.30217012E-03-3.37734778E-02-2.95856428E-02 7.36788804E-03-3.04537147E-02 +14 12 5.52778168E-02-3.64855000E-02-3.92675093E-03-1.75063617E-03 3.44017180E-02 14 13 5.56907858E-02 1.49539840E-02 1.87799172E-03-9.14423378E-02 1.99584341E-01 14 14-4.94837049E-02 6.42679284E-02-2.71887130E-02 1.94905491E-01-2.61733623E-02 14 15 2.48571640E-02-1.13611765E-02-5.73667309E-02 1.23487697E-01-8.11757930E-03 @@ -12167,41 +12167,41 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 14 18 2.22612951E-02 3.18798657E-01 4.94048043E-02-2.06315871E-02 1.46165005E-02 14 19-9.73034804E-02 2.04594710E-01-3.46036573E-02-7.09956179E-02 2.00384327E-02 14 20-3.04089263E-02 2.51841731E-02 1.58411269E-02-3.04141975E-03-5.96393606E-02 -14 21 1.23175010E-01 4.66432469E-02 1.89523898E-03 1.89054874E-02 1.46610571E-03 +14 21 1.23175010E-01 4.66432469E-02 1.89523897E-03 1.89054874E-02 1.46610571E-03 14 22-2.54867716E-02-3.87887635E-04-1.19304606E-02-8.76664295E-02 1.84055871E-01 -14 23 4.04029093E-03 1.97329350E-03 4.56861986E-02 2.35245322E-01 1.55849215E-02 -14 24 4.90555117E-04 3.72409219E-02 7.20936007E-02-3.89571009E-03 3.39694328E-03 +14 23 4.04029093E-03 1.97329350E-03 4.56861985E-02 2.35245321E-01 1.55849215E-02 +14 24 4.90555118E-04 3.72409219E-02 7.20936007E-02-3.89571008E-03 3.39694328E-03 14 25 5.02007414E-03 1.55712621E-03-5.21530249E-03 4.17798880E-05-3.69014659E-03 14 26 4.89895950E-04 1.78110623E-03 2.05713174E-03 1.30254767E-03 2.51886514E-03 -14 27-8.32101046E-04 2.52059528E-03 4.66089392E-04 -15 1 1.36924446E-03-7.08836650E-04 1.57597118E-03 2.77593836E-03-5.84614963E-04 +14 27-8.32101045E-04 2.52059528E-03 4.66089392E-04 +15 1 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2.12528540E-03-3.91835564E-03-2.11157632E-03 2.03827193E-02-7.01467704E-03 +15 10 2.12528539E-03-3.91835563E-03-2.11157633E-03 2.03827193E-02-7.01467704E-03 15 11-1.55454014E-02 1.40997290E-02-1.09024651E-02 7.50796739E-03-3.91923022E-02 15 12 7.04187885E-02-5.56590165E-02 5.47879660E-03-6.48883067E-03 2.82560979E-02 15 13 3.39101080E-02-1.67003551E-02 9.04950411E-03 6.62636430E-02-1.45532879E-01 15 14 3.50640053E-02-4.59469647E-02 1.94556030E-02-1.35165864E-01 1.85105375E-02 15 15-1.58930239E-02 7.45090624E-03-9.44441788E-02 2.05033709E-01-1.40775101E-02 -15 16-1.10284916E-02-8.62951484E-02 2.11637727E-01 6.96260765E-04-5.72451634E-03 -15 17-4.02210891E-02 8.29146423E-02-1.79044661E-01-4.07677834E-02 3.26722450E-02 +15 16-1.10284916E-02-8.62951484E-02 2.11637727E-01 6.96260766E-04-5.72451634E-03 +15 17-4.02210891E-02 8.29146422E-02-1.79044661E-01-4.07677834E-02 3.26722449E-02 15 18-1.58287642E-02-2.04733479E-01-3.57132335E-02 1.92715998E-02-8.06732069E-03 -15 19 6.43699259E-02-1.37583022E-01 1.88385563E-02 5.56136799E-02-1.67546508E-02 -15 20 7.20642273E-03-2.92230026E-02-1.22854516E-02 6.46031228E-04-9.38277759E-02 -15 21 1.97573380E-01 7.14232329E-02 6.11551703E-03 3.62702180E-02-4.98572846E-03 +15 19 6.43699258E-02-1.37583022E-01 1.88385562E-02 5.56136799E-02-1.67546508E-02 +15 20 7.20642272E-03-2.92230026E-02-1.22854516E-02 6.46031227E-04-9.38277759E-02 +15 21 1.97573380E-01 7.14232329E-02 6.11551702E-03 3.62702180E-02-4.98572845E-03 15 22-3.99331305E-02 1.50063536E-03-1.63507999E-02-1.30049818E-01 2.76176496E-01 -15 23 2.99925717E-03 7.87991306E-03 6.81936630E-02 3.31373196E-01 1.21453765E-02 -15 24 7.20068440E-03 5.49588575E-02-4.70410784E-02 1.77556555E-03-2.17070501E-03 -15 25-4.02658930E-03 2.45208739E-03-1.84005224E-03 2.02399136E-05 6.29671144E-04 +15 23 2.99925717E-03 7.87991307E-03 6.81936630E-02 3.31373196E-01 1.21453765E-02 +15 24 7.20068441E-03 5.49588575E-02-4.70410783E-02 1.77556555E-03-2.17070501E-03 +15 25-4.02658930E-03 2.45208739E-03-1.84005224E-03 2.02399137E-05 6.29671143E-04 15 26-2.10241341E-04-3.06022563E-03 3.95092068E-03-4.14710047E-03 3.92598972E-03 -15 27-1.63315659E-03 3.81525137E-03-1.20187189E-03 -16 1-2.20541043E-03 5.90235465E-03-3.31944251E-03 1.96557256E-03-1.12348128E-03 +15 27-1.63315659E-03 3.81525138E-03-1.20187189E-03 +16 1-2.20541043E-03 5.90235464E-03-3.31944251E-03 1.96557256E-03-1.12348128E-03 16 2 1.66266925E-02-5.51987688E-04 5.65609197E-03-1.70331663E-03-1.31078485E-02 16 3 2.70482983E-02-1.10297510E-02-1.27164138E-02 2.56017996E-03-2.23423081E-03 16 4-2.39275024E-02 8.51581949E-03-5.17078397E-03-1.70001579E-03 4.42345866E-03 @@ -12214,86 +12214,86 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 16 11-1.00740097E-02-1.76212505E-02-2.55216859E-02 6.49042898E-03-5.05697723E-02 16 12 1.02508358E-01-6.13761657E-02 3.17469309E-03-1.11034877E-02 1.97831098E-02 16 13 6.69945779E-02-1.39807844E-02 8.17472921E-03 2.21465520E-02-4.81192661E-02 -16 14 8.02245346E-03-1.37283239E-02 5.45143236E-03-5.09870459E-02 3.48159388E-03 +16 14 8.02245346E-03-1.37283239E-02 5.45143236E-03-5.09870460E-02 3.48159388E-03 16 15-5.97899848E-03 2.69989465E-03 1.61524799E-01-3.52922348E-01 3.88217665E-02 16 16 1.56268404E-02 1.18288983E-01-3.71443522E-01 1.90479656E-02 6.41568671E-03 -16 17 5.12832198E-02-1.10845644E-02 2.36716349E-02 1.65946027E-03-6.35071128E-05 -16 18-2.03934399E-04 3.07513642E-02 2.59716929E-03 5.93767567E-04-2.01446878E-03 -16 19 6.45399179E-03-1.33702368E-02-1.80734131E-02 2.22551249E-02-9.40478672E-03 +16 17 5.12832198E-02-1.10845644E-02 2.36716350E-02 1.65946027E-03-6.35071138E-05 +16 18-2.03934398E-04 3.07513642E-02 2.59716929E-03 5.93767568E-04-2.01446878E-03 +16 19 6.45399179E-03-1.33702368E-02-1.80734131E-02 2.22551249E-02-9.40478673E-03 16 20-1.70554670E-02 3.12644855E-03-1.14026473E-02 3.58550708E-03 5.43249237E-02 16 21-1.16443616E-01 8.03309410E-03-2.83489240E-02-2.11736300E-01-1.91492437E-02 16 22 3.29229063E-03 8.26735918E-03 6.54546802E-02-1.29661232E-01 2.72210198E-01 -16 23 3.18216148E-02 1.13332684E-03 3.16401398E-02 3.72333035E-01 2.92667404E-02 +16 23 3.18216148E-02 1.13332685E-03 3.16401398E-02 3.72333035E-01 2.92667404E-02 16 24 2.84551573E-03 3.18842185E-02 6.00426321E-03-1.60250258E-03 1.52632227E-04 16 25-5.00351795E-04 4.03993362E-03-5.54325956E-03 2.01661134E-04-2.01582671E-03 16 26 3.25598490E-04-2.14479490E-03-1.16086241E-03 8.03682831E-04-3.17483521E-03 16 27 4.07775595E-03-1.33290570E-03 7.38697161E-04 -17 1-6.57595508E-03 1.00361414E-02-4.68552846E-03-1.43593652E-03-2.68156975E-05 +17 1-6.57595508E-03 1.00361414E-02-4.68552846E-03-1.43593652E-03-2.68156973E-05 17 2-4.88284061E-03-2.15528943E-02-2.50083928E-02 5.69598926E-03-2.17162485E-03 17 3 6.86280748E-03-9.89968142E-04-1.60552832E-03 3.94219811E-04-3.59082888E-02 -17 4 3.42149184E-03 2.36832588E-02-7.29989851E-03-1.50226277E-03 2.04848179E-03 +17 4 3.42149184E-03 2.36832588E-02-7.29989851E-03-1.50226277E-03 2.04848180E-03 17 5-1.76414122E-03-1.53463403E-03 3.09794545E-04 1.92285782E-02-3.46735378E-03 17 6-1.78923342E-02 5.15523748E-03-1.00987935E-03 1.69985823E-03-1.58448933E-03 17 7-4.06335678E-04-6.20627710E-05 1.25960809E-02 4.53284275E-03-8.10985613E-03 17 8 3.16317997E-03 1.57028772E-04-1.07322623E-03 1.23071904E-04 1.45089556E-04 -17 9-9.10523609E-04 3.27842721E-03 1.47943491E-03-2.01221065E-03-2.92740143E-03 +17 9-9.10523609E-04 3.27842721E-03 1.47943491E-03-2.01221066E-03-2.92740143E-03 17 10-9.55102383E-03 2.06940938E-02 6.18645279E-03-1.03811348E-02 4.11202657E-03 -17 11-1.18904010E-02 9.00288412E-03-2.37479014E-02 8.68477270E-03-7.64912557E-03 +17 11-1.18904010E-02 9.00288411E-03-2.37479014E-02 8.68477270E-03-7.64912557E-03 17 12 1.61535487E-02-9.18402917E-03-1.30669419E-03-9.30767688E-04 4.11075144E-02 -17 13 4.29454604E-02 2.36193406E-02-2.42442443E-03-1.59521626E-01 3.43680788E-01 +17 13 4.29454604E-02 2.36193406E-02-2.42442444E-03-1.59521626E-01 3.43680788E-01 17 14-4.91157805E-02 1.00533459E-01-3.94513135E-02 3.94738082E-01-2.07447052E-02 17 15 5.55730678E-02-2.13530413E-02 1.48386626E-02-3.30489453E-02 3.76530122E-03 -17 16 1.88173936E-03 1.03609993E-02-3.03717965E-02 2.19513021E-03 9.04416656E-04 +17 16 1.88173936E-03 1.03609993E-02-3.03717965E-02 2.19513021E-03 9.04416655E-04 17 17 2.45523641E-03 1.40789864E-01-3.01790432E-01-2.35063572E-02 4.20846634E-02 17 18-1.78416819E-02-3.81294348E-01-3.97121082E-02 1.56772374E-02-1.01505207E-02 -17 19-4.42281348E-02 9.45996157E-02 1.75075386E-01-1.24385678E-01 6.11336662E-02 +17 19-4.42281347E-02 9.45996157E-02 1.75075386E-01-1.24385678E-01 6.11336662E-02 17 20 8.45641493E-03-8.94841584E-02 4.61069746E-02-2.53224078E-02 3.06141612E-03 17 21-5.24605709E-03 3.76237561E-03-2.13273658E-03-2.29900502E-02-7.47694237E-03 17 22-2.79996115E-03 4.03443764E-03 4.51675016E-03-1.99155671E-02 4.08413355E-02 17 23 3.80618554E-03 2.70849718E-03 5.78353661E-03 6.82800614E-02 7.77437882E-03 17 24 5.08602057E-04 7.19697665E-03-8.73149420E-02 6.24397226E-03 2.89548004E-03 -17 25 1.19503899E-03 6.82376519E-04-4.72519081E-03-8.79224684E-05-1.95927892E-04 -17 26 2.34359327E-04 7.34727637E-04 1.44158607E-05-3.48402451E-03-3.42801839E-04 -17 27 7.35666032E-04-4.39970250E-05-6.15324157E-05 +17 25 1.19503899E-03 6.82376519E-04-4.72519081E-03-8.79224683E-05-1.95927892E-04 +17 26 2.34359327E-04 7.34727637E-04 1.44158606E-05-3.48402451E-03-3.42801839E-04 +17 27 7.35666032E-04-4.39970250E-05-6.15324154E-05 18 1-9.23858093E-02 1.82898876E-01-3.66376186E-02 4.72202701E-02-1.90299449E-02 -18 2 1.08939847E-01-3.70875263E-03 9.38637594E-03-2.89716084E-03-8.69143445E-02 +18 2 1.08939847E-01-3.70875263E-03 9.38637593E-03-2.89716084E-03-8.69143445E-02 18 3 1.71068027E-01 2.94988253E-02-5.25888637E-02 1.95755842E-02 1.01802717E-01 -18 4-2.25451670E-04-5.48469608E-03-2.05016497E-04-8.60969362E-02 1.69367876E-01 +18 4-2.25451669E-04-5.48469608E-03-2.05016498E-04-8.60969362E-02 1.69367876E-01 18 5-6.14274927E-02-2.82878507E-03-5.90834389E-03 9.24997183E-02-5.06019835E-03 18 6 9.77062324E-04-1.36682554E-03-8.63044462E-02 1.70591951E-01-3.23115765E-02 18 7-5.03100857E-02 1.21254027E-02 1.01673563E-01-5.60022949E-03-8.03260648E-03 -18 8 2.15310121E-03 1.13720363E-02-2.21714419E-02-1.13524956E-02-4.43605287E-05 +18 8 2.15310121E-03 1.13720363E-02-2.21714419E-02-1.13524956E-02-4.43605282E-05 18 9 5.79388305E-04-2.41023122E-02-4.02683620E-03 7.77895518E-04 8.11039847E-04 18 10-1.00725291E-01 2.01788635E-01 3.00373176E-02 4.32198822E-02-1.02020019E-02 -18 11 1.00792340E-01 6.60443678E-03 1.03176971E-02-5.43484005E-03-8.54450367E-02 +18 11 1.00792340E-01 6.60443678E-03 1.03176971E-02-5.43484006E-03-8.54450367E-02 18 12 1.76372133E-01 8.30827451E-02-5.31004899E-03 9.84943564E-03 9.30265944E-02 18 13 1.48623986E-02-6.27656080E-03 8.98460590E-03 1.87904020E-02-4.14550497E-02 18 14 1.31930294E-02 1.47925016E-04 1.51258655E-03-4.71420183E-02 2.38822035E-03 18 15-3.12760115E-03 1.03570289E-03-1.55016541E-02 3.28609282E-02-2.86873881E-03 -18 16-7.88440354E-04-2.95757278E-03 4.62042050E-02-2.54694318E-03 5.95380447E-05 +18 16-7.88440353E-04-2.95757278E-03 4.62042050E-02-2.54694317E-03 5.95380447E-05 18 17-3.13656492E-03 7.10017490E-03-1.63045638E-02 8.34593334E-03 1.52870796E-02 18 18-4.31671074E-03-1.59675115E-02 3.42208644E-03 2.40740461E-03-4.58479108E-04 18 19-1.49795615E-02 3.24727849E-02 1.47188707E-02 6.10595668E-02-1.88820368E-02 18 20 3.10135351E-02 1.29932994E-02 1.44110634E-02-2.27241497E-03 1.83937216E-02 18 21-4.19811807E-02-1.13153655E-02 6.03074661E-03 5.08452533E-02-9.90147508E-03 18 22-1.05541892E-03-3.15456467E-03-1.38323099E-02 3.34968621E-02-7.41498168E-02 -18 23 5.44121127E-02-4.21156918E-03-1.89252015E-02-9.47191778E-02 3.05722378E-02 +18 23 5.44121127E-02-4.21156919E-03-1.89252015E-02-9.47191778E-02 3.05722378E-02 18 24-1.06426670E-03-1.19523092E-02-1.31344828E-02-6.09671413E-04 3.53357024E-02 18 25 3.07929578E-03 3.17423675E-02 2.88950056E-04 3.21050323E-02 2.88175618E-03 18 26 3.29106972E-02 4.44119617E-03-6.00774147E-03-3.88245919E-04-3.83050759E-03 18 27 2.20046768E-03-5.98601988E-03-1.10432567E-03 19 1 2.33829112E-02-4.86718406E-02 8.65236916E-02 5.01919303E-02-6.35376814E-03 -19 2-3.56899220E-02-2.30571152E-03-1.31673994E-03-3.28938473E-04-6.12401620E-02 +19 2-3.56899220E-02-2.30571151E-03-1.31673994E-03-3.28938472E-04-6.12401620E-02 19 3 1.21401405E-01 8.07987289E-02 1.93870271E-02 2.97768578E-03 8.54501386E-02 -19 4 1.64779356E-02-7.24936803E-04 3.99041658E-03-7.97045188E-02 1.58152229E-01 +19 4 1.64779356E-02-7.24936805E-04 3.99041658E-03-7.97045188E-02 1.58152229E-01 19 5-2.95161828E-02 6.16337951E-02-2.28781861E-02 1.19593113E-01-5.39176688E-03 -19 6-8.57528011E-04-4.45280603E-05-1.17072098E-01 2.35957514E-01-1.46791834E-02 -19 7-3.87343814E-02 1.04026581E-02 1.59026583E-01 4.59003521E-03-1.85842570E-03 -19 8 2.81796430E-04-4.99222195E-02 9.62433247E-02 2.40015734E-02 9.85186604E-04 -19 9 2.89075873E-03 9.24807940E-02 3.64484817E-03-2.37881118E-04 1.20513242E-03 +19 6-8.57528011E-04-4.45280607E-05-1.17072098E-01 2.35957514E-01-1.46791834E-02 +19 7-3.87343814E-02 1.04026581E-02 1.59026583E-01 4.59003521E-03-1.85842569E-03 +19 8 2.81796429E-04-4.99222195E-02 9.62433247E-02 2.40015734E-02 9.85186603E-04 +19 9 2.89075874E-03 9.24807940E-02 3.64484817E-03-2.37881118E-04 1.20513242E-03 19 10 1.15463455E-01-2.35358290E-01 2.43177499E-02 5.94977026E-03 4.21702560E-04 -19 11-1.55852217E-01-1.71691462E-03 1.80783171E-02-3.40145796E-03 5.37857825E-02 -19 12-1.14007358E-01 4.63476044E-03 9.89127207E-02-2.84285305E-02-7.89437362E-02 +19 11-1.55852217E-01-1.71691461E-03 1.80783171E-02-3.40145796E-03 5.37857825E-02 +19 12-1.14007358E-01 4.63476045E-03 9.89127207E-02-2.84285305E-02-7.89437362E-02 19 13-1.23865787E-02 2.31009866E-02-1.41796345E-02-2.74406581E-02 6.18220540E-02 19 14-1.91313086E-02-1.31758150E-02 2.17493040E-03 6.89077046E-02-5.81006701E-03 19 15-4.66658781E-03 1.14253554E-03 1.86136503E-02-4.06582078E-02-7.79440716E-03 @@ -12301,28 +12301,28 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 19 17 4.70978247E-04-1.52276351E-02 3.46180164E-02-3.80175083E-02-4.61187085E-02 19 18 1.16588748E-02 4.26701101E-02-1.55223017E-02-1.83166303E-02 4.38699505E-03 19 19 4.25728650E-02-9.73235374E-02-2.52032779E-02-1.14976932E-01 3.58208047E-02 -19 20-5.22883406E-02-7.38587405E-03-2.11539596E-02 5.31806500E-03-3.37272637E-02 +19 20-5.22883406E-02-7.38587405E-03-2.11539596E-02 5.31806500E-03-3.37272638E-02 19 21 7.66770087E-02-3.10538379E-02-3.70742506E-03-6.32241888E-02 3.63038722E-02 -19 22-4.06879991E-03 2.19651436E-03 9.20686899E-04-8.04813405E-03 1.89683016E-02 +19 22-4.06879991E-03 2.19651436E-03 9.20686898E-04-8.04813405E-03 1.89683016E-02 19 23-8.21613996E-02 2.34537061E-02 8.77658610E-03 1.95849595E-02-4.26934317E-02 19 24 7.70252843E-03 5.50308848E-03 3.83644955E-02 5.17418523E-03-1.64324720E-02 -19 25-1.20128097E-03 3.30784953E-02 9.69827696E-03 4.23538117E-02 8.44075847E-03 +19 25-1.20128097E-03 3.30784953E-02 9.69827697E-03 4.23538117E-02 8.44075847E-03 19 26 6.44499889E-02 1.11884555E-02 2.93679620E-02 3.39172914E-03 2.59222198E-02 19 27-6.12398911E-04 2.96715890E-02 4.43029933E-03 20 1-9.96467193E-02 2.01660069E-01-1.14357841E-02 2.36116084E-02-8.65586602E-03 20 2 1.31186928E-01 1.04110061E-02 8.79622181E-04-2.20582090E-04 9.42232113E-02 20 3-1.89741679E-01 1.87169700E-02 3.81194539E-02-8.95994883E-03-1.29928994E-01 -20 4 2.24353357E-03-5.86487616E-03 4.78270714E-03-6.26770874E-02 1.25323218E-01 +20 4 2.24353357E-03-5.86487616E-03 4.78270714E-03-6.26770873E-02 1.25323218E-01 20 5-2.27270351E-02-5.71993290E-02 1.54968482E-02 9.00565777E-02-2.27471007E-03 -20 6 9.39601674E-04-6.30280554E-05 2.37643692E-02-4.87808448E-02 6.91751444E-02 +20 6 9.39601674E-04-6.30280556E-05 2.37643692E-02-4.87808448E-02 6.91751444E-02 20 7-3.00894727E-02 1.73839051E-02-3.69311132E-02 1.25723021E-03-1.15493221E-03 -20 8 8.66857711E-05-9.39675299E-02 1.81097178E-01 4.14032324E-02 7.70667599E-04 +20 8 8.66857710E-05-9.39675299E-02 1.81097178E-01 4.14032324E-02 7.70667598E-04 20 9 5.75596016E-03 1.74174100E-01 5.30246803E-03 1.14428254E-03 2.11580719E-03 20 10-5.07993521E-02 1.02809034E-01 7.25517004E-02-4.67390387E-02 2.36327171E-02 20 11 7.46442951E-02 2.70549302E-02-4.26312599E-04 6.62968723E-03 7.57215892E-02 20 12-1.60500192E-01 6.00341064E-03-8.49332629E-02 3.22351983E-02-9.52708230E-02 20 13-1.91611082E-02-1.83896131E-02-3.88239426E-03 1.61195030E-02-3.69729657E-02 -20 14 1.43703403E-02 8.25575370E-03-1.21123468E-03-3.97114372E-02 4.70430576E-03 +20 14 1.43703403E-02 8.25575370E-03-1.21123468E-03-3.97114372E-02 4.70430577E-03 20 15 2.98048623E-03-3.24606064E-05 3.31730307E-02-7.28425756E-02-1.34447178E-02 20 16-1.03650439E-03-1.48781997E-03-9.21950674E-02-3.91459102E-03-3.68982248E-04 20 17 5.67384989E-04 3.50523138E-03-8.01214530E-03 8.01863448E-03 1.79336456E-02 @@ -12341,25 +12341,25 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 21 3 1.43994674E-01-2.11624645E-02-3.74755975E-02 8.90607080E-03 1.02617600E-01 21 4 1.36842553E-03 5.87540357E-03-2.24481531E-03 8.61926954E-02-1.72952930E-01 21 5 1.76192394E-02 2.66834112E-02-6.48838601E-03-1.40203838E-01 1.13871790E-03 -21 6 1.53084033E-04 1.40952440E-04 1.05114246E-02-2.17115290E-02-7.61949630E-02 +21 6 1.53084032E-04 1.40952440E-04 1.05114246E-02-2.17115290E-02-7.61949630E-02 21 7 4.20532443E-02-2.19058984E-02-1.32857218E-02-5.86806270E-03-1.72662735E-03 -21 8-3.67749645E-05-1.40626483E-01 2.68448138E-01 2.81815014E-02 2.01047763E-03 +21 8-3.67749643E-05-1.40626483E-01 2.68448138E-01 2.81815014E-02 2.01047763E-03 21 9 1.14406424E-02 2.67415294E-01 1.57239963E-03 1.70716240E-03 4.37724574E-03 21 10-3.34051504E-02 6.84968786E-02-5.43963476E-02 2.66129470E-02-1.47901547E-02 21 11 4.85876097E-02-2.27767073E-02 3.63959896E-03-4.62858087E-03-5.95883178E-02 21 12 1.28198412E-01 8.83304867E-02 2.09626835E-02 2.29962197E-03 8.82789065E-02 21 13 1.41473242E-02 1.16109768E-02-2.36424310E-03 5.35518653E-03-1.11672291E-02 21 14 1.16911151E-03 4.11836836E-03-1.27000979E-03-1.83205786E-02-5.73662021E-04 -21 15 3.50832546E-04-1.96143707E-04 2.36507870E-02-5.43995356E-02-3.52224459E-02 -21 16 7.38119956E-04 4.12366515E-03-5.54387233E-02-1.40732463E-02-1.37876804E-04 +21 15 3.50832545E-04-1.96143707E-04 2.36507870E-02-5.43995356E-02-3.52224459E-02 +21 16 7.38119958E-04 4.12366515E-03-5.54387233E-02-1.40732463E-02-1.37876804E-04 21 17-2.50190215E-04 6.00156975E-03-1.38365882E-02 1.70153090E-02 1.90419598E-02 21 18-4.47872316E-03-1.36230987E-02 8.78585559E-03 6.90425311E-03-1.64912818E-03 21 19-1.47313337E-02 3.54640183E-02 2.55341473E-03 3.18776991E-02-1.04784294E-02 21 20 1.57584153E-02 9.64047506E-03 2.44399443E-03 3.42231232E-04-3.92932959E-02 -21 21 8.92734801E-02-1.50616739E-01-4.93190540E-03-4.53413757E-02 5.52901756E-02 +21 21 8.92734801E-02-1.50616739E-01-4.93190539E-03-4.53413757E-02 5.52901756E-02 21 22-1.84558753E-02-2.12758983E-03-2.02090489E-02 3.94607226E-02-8.63305165E-02 21 23-5.74530995E-03 1.25999352E-03-1.85586686E-02-1.32692375E-01 3.46932411E-03 -21 24-5.91861734E-04-1.19412713E-02-1.66655149E-02-2.19631792E-03-3.70375046E-02 +21 24-5.91861735E-04-1.19412713E-02-1.66655149E-02-2.19631792E-03-3.70375046E-02 21 25-5.06002332E-03 4.18522817E-02 4.62950134E-03-5.46256278E-02-1.19600349E-02 21 26-7.06531424E-03-3.48002881E-04 8.76044696E-02 1.22024292E-02 8.76041700E-02 21 27 1.08742386E-02 8.82357456E-02 1.28336430E-02 @@ -12374,48 +12374,48 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 22 9-2.59301805E-03-6.73139683E-02 2.74680267E-03-7.62422338E-04-1.95396972E-03 22 10-3.34340767E-02 7.08473361E-02-1.02342225E-01-1.30779347E-01 3.31036638E-02 22 11 5.08011437E-02-1.36141076E-02-2.46397708E-02 9.90927925E-03 5.99212969E-02 -22 12-1.30005993E-01-7.45621636E-03-7.05484215E-02 2.96949629E-02-7.80758953E-02 +22 12-1.30005993E-01-7.45621635E-03-7.05484215E-02 2.96949629E-02-7.80758953E-02 22 13-2.07568062E-02-1.28641104E-02-9.80388687E-04 4.05970171E-02-9.12534491E-02 -22 14-2.06923586E-03 4.49449812E-02-1.51356733E-02-1.16856519E-01-4.02218477E-03 +22 14-2.06923587E-03 4.49449812E-02-1.51356733E-02-1.16856519E-01-4.02218477E-03 22 15 1.87203747E-02-6.32069838E-03 6.91566353E-03-1.43450567E-02 1.68033750E-02 -22 16-4.83580176E-03-1.14175694E-02-2.58138470E-02 9.36862444E-03-2.49529103E-03 -22 17-4.37918683E-03 2.46481440E-02-5.71074054E-02 1.70649198E-01 1.40239014E-01 +22 16-4.83580176E-03-1.14175694E-02-2.58138470E-02 9.36862444E-03-2.49529104E-03 +22 17-4.37918683E-03 2.46481440E-02-5.71074054E-02 1.70649197E-01 1.40239014E-01 22 18-2.82682911E-02-7.11687341E-02 8.41689165E-02 6.79227365E-02-1.26960835E-02 22 19-9.33180102E-02 2.19440163E-01-2.92237388E-02 1.41870415E-01-5.03463159E-02 22 20 1.44208116E-01 1.57225831E-02 4.76236415E-02-1.53055550E-02-1.66958869E-02 22 21 4.15375982E-02 5.46558149E-02-1.17543954E-02-3.98281761E-02 1.53511592E-02 -22 22 8.39069651E-04 4.89357498E-04 7.20645827E-03-6.14727715E-03 1.56185506E-02 +22 22 8.39069653E-04 4.89357498E-04 7.20645827E-03-6.14727715E-03 1.56185506E-02 22 23-1.04540121E-01-2.40801523E-02 4.14672439E-02 1.63952190E-02-6.74745100E-02 22 24-1.31540003E-02 2.32065581E-02-1.23761499E-01-2.64547267E-02-4.91301552E-02 22 25-1.20773207E-02-1.20351156E-03 2.43973193E-03-7.77285128E-03-2.61586659E-03 22 26 8.44444717E-02 2.33736870E-02-2.20436917E-02-5.24091975E-03-2.83432860E-02 22 27-1.02615708E-02-2.28525723E-02-5.13826522E-03 23 1 5.68875735E-02-1.15826873E-01 9.38019387E-02 7.59398222E-02-1.49201575E-02 -23 2-8.67024696E-02 8.08644498E-03 3.56111330E-02-9.08852104E-03 7.48797223E-02 +23 2-8.67024696E-02 8.08644497E-03 3.56111330E-02-9.08852104E-03 7.48797223E-02 23 3-1.50770626E-01-4.36160181E-02-4.16226528E-02 3.65993641E-03-1.41294149E-01 23 4-2.45258995E-02-1.38621977E-02-4.23380045E-03-8.31296823E-02 1.70066027E-01 23 5 4.06339587E-02 5.95340308E-02-1.43313093E-02 1.43606010E-01 3.38215898E-02 -23 6 1.48536152E-02-2.10806136E-03-5.40371196E-03 1.24191731E-02 1.44734566E-01 +23 6 1.48536152E-02-2.10806136E-03-5.40371197E-03 1.24191732E-02 1.44734566E-01 23 7-6.97657299E-02 3.70705779E-02 2.76211909E-02 2.10995277E-02-9.30276722E-03 -23 8 6.21234494E-03-5.48805712E-02 9.97833203E-02-6.00918888E-02-1.53278470E-03 -23 9 2.02929490E-03 1.28612964E-01-1.01053051E-02 3.95993354E-05 5.48436187E-05 +23 8 6.21234494E-03-5.48805712E-02 9.97833203E-02-6.00918888E-02-1.53278469E-03 +23 9 2.02929490E-03 1.28612964E-01-1.01053051E-02 3.95993360E-05 5.48436185E-05 23 10 2.27439960E-02-4.45474787E-02-1.49661943E-01 4.37214914E-02-3.58568158E-02 -23 11-6.48723034E-02-4.15939148E-02-2.73515000E-02-2.92483217E-03-5.75138189E-02 -23 12 1.25181185E-01-1.20876718E-01-8.06395741E-02-1.18385692E-02 8.75036704E-02 -23 13 2.41171143E-02-3.38251074E-02 1.83009560E-02-7.13371191E-04 1.76332128E-03 -23 14-2.94766390E-02-1.04778521E-02-3.27692394E-04 1.09460903E-02-1.46874671E-02 +23 11-6.48723034E-02-4.15939148E-02-2.73515000E-02-2.92483217E-03-5.75138188E-02 +23 12 1.25181185E-01-1.20876718E-01-8.06395742E-02-1.18385692E-02 8.75036704E-02 +23 13 2.41171143E-02-3.38251074E-02 1.83009560E-02-7.13371189E-04 1.76332127E-03 +23 14-2.94766390E-02-1.04778521E-02-3.27692395E-04 1.09460903E-02-1.46874671E-02 23 15-2.36984344E-03-1.56851594E-03-2.00923324E-02 4.22012977E-02-2.85243257E-02 -23 16-2.76520053E-04 3.83575954E-02 7.49585674E-02-1.50800525E-02-8.44434788E-04 +23 16-2.76520051E-04 3.83575954E-02 7.49585674E-02-1.50800525E-02-8.44434787E-04 23 17 1.38751667E-02 1.09136888E-02-2.33991575E-02 9.44352083E-02 5.91707004E-02 -23 18-1.23285701E-02-4.39465491E-02 4.48191250E-02 3.26700810E-02-7.82811238E-03 -23 19-1.99153604E-02 4.89210421E-02-6.95990082E-02-1.89467769E-03-9.04905189E-03 +23 18-1.23285700E-02-4.39465491E-02 4.48191250E-02 3.26700810E-02-7.82811238E-03 +23 19-1.99153604E-02 4.89210421E-02-6.95990082E-02-1.89467769E-03-9.04905190E-03 23 20 6.67825517E-03-2.82287242E-02-2.31865557E-03-1.06627523E-03 4.94717201E-02 -23 21-1.17746956E-01-9.40172896E-02 8.09747072E-04 9.60547279E-02-7.21555072E-02 -23 22-5.15692352E-03-2.85733566E-03-2.33872980E-03-1.18598953E-03-6.60329601E-04 -23 23 2.37981493E-01-5.17012771E-02-7.80428146E-02 2.08525856E-02 1.50114261E-01 +23 21-1.17746956E-01-9.40172897E-02 8.09747080E-04 9.60547279E-02-7.21555072E-02 +23 22-5.15692351E-03-2.85733566E-03-2.33872980E-03-1.18598953E-03-6.60329598E-04 +23 23 2.37981493E-01-5.17012772E-02-7.80428146E-02 2.08525856E-02 1.50114261E-01 23 24-2.73790073E-02-4.26737992E-02-5.81644425E-02-1.53067804E-02-5.66762556E-02 23 25-1.05994929E-02-6.93660857E-02-2.71431395E-02 8.61943327E-02 2.36310620E-02 -23 26 8.06142624E-03 1.28414925E-03 4.37444777E-02 1.07449120E-02 6.05232378E-02 +23 26 8.06142625E-03 1.28414925E-03 4.37444777E-02 1.07449120E-02 6.05232378E-02 23 27 2.67542869E-02 4.33484154E-02 1.06196800E-02 24 1-5.85345395E-02 1.22482229E-01 1.13065710E-01-2.97172628E-02 2.16469385E-02 24 2 1.15587328E-01 5.29109445E-02-1.36529937E-02 1.04143575E-02-6.59606592E-02 @@ -12424,57 +12424,57 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 24 5 2.72717629E-02-1.28410031E-01 4.35150442E-02 1.03638853E-02 1.67725930E-02 24 6-1.71508341E-02 7.11099591E-03 4.87548661E-02-1.00282505E-01-6.20369203E-02 24 7 2.05267643E-02-1.40440240E-02-7.65021612E-02-3.03444593E-02-1.08033435E-02 -24 8-1.18668036E-04-1.45329401E-02 2.72604342E-02-2.57071261E-02 7.01583652E-03 +24 8-1.18668038E-04-1.45329401E-02 2.72604342E-02-2.57071261E-02 7.01583652E-03 24 9-1.76342070E-03 2.93646707E-02-7.23165911E-03 3.14200950E-04-1.89393624E-03 24 10 6.30232919E-02-1.28614077E-01 4.06910126E-02-1.54340147E-01 5.16299038E-02 24 11-1.12612832E-01 2.68054298E-02-3.44723484E-02 1.14881001E-02 2.67464194E-02 24 12-5.88512263E-02-8.26777092E-02 2.06832061E-01-8.66516926E-02-3.60150160E-02 24 13-6.16794132E-03 4.03353144E-02-1.40954206E-02 3.48221459E-02-7.73720426E-02 24 14-3.66740995E-02 4.22058751E-02-1.90989187E-02-1.18623857E-01-1.52493116E-02 -24 15 1.79161380E-02-8.14725349E-03-1.12670047E-02 2.41478424E-02-1.29389646E-02 +24 15 1.79161380E-02-8.14725350E-03-1.12670047E-02 2.41478424E-02-1.29389646E-02 24 16 1.40665949E-02 2.05457709E-02 4.19262485E-02-6.23075738E-03 6.47390135E-03 24 17 7.55723541E-03 1.41876387E-02-3.50055714E-02 2.16933493E-01 1.11890272E-01 24 18-1.73593685E-02-3.45594919E-02 1.20053364E-01 6.02933102E-02-9.06725832E-03 24 19-6.48110055E-02 1.57700457E-01-9.94903452E-02 1.49224886E-02-1.80835092E-02 -24 20 1.00115419E-01 3.74242082E-03 1.19845204E-02-4.02145928E-03 2.15100825E-02 +24 20 1.00115419E-01 3.74242082E-03 1.19845204E-02-4.02145929E-03 2.15100825E-02 24 21-5.24177668E-02-3.05913487E-02 2.53820742E-02 3.03015981E-02-3.10253836E-02 24 22-7.07529480E-03 9.60920653E-03-1.64158902E-03-1.04741228E-02 2.43119889E-02 24 23 7.44995801E-02 7.52202452E-02-6.52147886E-02 3.67256816E-02 4.33379292E-02 -24 24 4.39703341E-02-3.73220507E-02-1.20546200E-01-3.52426791E-02 8.80012030E-02 +24 24 4.39703341E-02-3.73220508E-02-1.20546200E-01-3.52426791E-02 8.80012030E-02 24 25 2.09886366E-02 9.89533822E-02 3.07659535E-02 2.50503331E-02 8.44994524E-03 -24 26-4.84456443E-02-1.27449553E-02 9.72817876E-03 9.00356882E-04 1.98454964E-02 +24 26-4.84456443E-02-1.27449553E-02 9.72817876E-03 9.00356883E-04 1.98454964E-02 24 27 1.06928650E-02 1.66163302E-02 7.69596779E-03 25 1 2.45889961E-02-5.32024244E-02 6.44257173E-02 1.27017712E-01-3.08413323E-02 25 2-2.74794328E-02 3.87475315E-03 7.12982376E-02-2.24535895E-02-9.90564638E-03 25 3 2.18910030E-02-6.62835815E-02-1.13422629E-01 3.82228011E-02-1.08560803E-02 25 4-2.21340305E-03-1.14525451E-02 9.59256076E-03-3.99660249E-02 8.18253893E-02 -25 5-8.27264543E-03-5.29186748E-02 1.66307936E-02 3.20072751E-02 2.62319652E-02 +25 5-8.27264542E-03-5.29186748E-02 1.66307936E-02 3.20072751E-02 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2.37191278E-03 2.01064987E-02 3.56022570E-02-8.67657861E-03 2.14598839E-02 +37 13 2.37191279E-03 2.01064988E-02 3.56022570E-02-8.67657861E-03 2.14598839E-02 37 14 5.02314476E-02-8.46031672E-02 1.76027813E-02 2.11405475E-02 2.97397345E-02 -37 15-5.46417801E-02 1.00013529E-02-6.20441947E-03 1.45170753E-02-5.73358360E-03 -37 16 3.25142409E-03 6.29330051E-02 2.74805546E-02 3.17222231E-03 1.98515992E-03 +37 15-5.46417801E-02 1.00013530E-02-6.20441947E-03 1.45170753E-02-5.73358361E-03 +37 16 3.25142408E-03 6.29330051E-02 2.74805546E-02 3.17222231E-03 1.98515992E-03 37 17 3.54424655E-02 1.82308326E-02-4.40590630E-02 4.33275129E-02-1.31322735E-01 37 18 9.81390984E-03-6.58292569E-02 4.00661969E-02-9.19710756E-02 5.86737602E-03 37 19-6.55201371E-03 1.35102777E-02-1.94231436E-02 8.92192071E-02-4.67962317E-02 @@ -12793,39 +12793,39 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 37 23 1.50805153E-01 4.18484192E-02 1.04890089E-01-1.11329664E-01 1.28133058E-01 37 24 3.01169125E-02 7.57779682E-02 5.01990218E-02 2.42997787E-02 8.47274101E-03 37 25 9.62652766E-03 3.33203688E-02 1.79900952E-02-1.15751810E-01-7.96625761E-02 -37 26 3.56867550E-03-4.64752014E-03 1.10800433E-01 6.24973729E-02-2.22396885E-01 -37 27-1.60155402E-01 2.05900952E-02 5.92798762E-03 -38 1 8.21761722E-04 6.35623998E-04 8.89055958E-02 1.59367404E-01-4.16877258E-02 +37 26 3.56867550E-03-4.64752013E-03 1.10800433E-01 6.24973729E-02-2.22396885E-01 +37 27-1.60155402E-01 2.05900952E-02 5.92798763E-03 +38 1 8.21761723E-04 6.35623996E-04 8.89055958E-02 1.59367404E-01-4.16877258E-02 38 2-2.88657482E-02 1.88703537E-02 5.24657473E-02-1.46242084E-02 1.87055355E-02 38 3-3.84393170E-02 5.11664766E-02-6.66291928E-02 2.41300266E-02-7.16646461E-02 38 4 5.35684584E-02-4.96273438E-02 2.24380471E-02 4.47188672E-03-1.04467916E-02 38 5-1.11491273E-02-1.94712561E-01 5.91255036E-02 1.22979351E-02-2.04264641E-02 38 6-7.97532864E-02 2.23433399E-02-2.74200317E-03 3.71253873E-03-2.73005855E-02 -38 7 1.82894575E-01-6.25000411E-02-3.42465432E-03 1.32252436E-02 1.00228560E-01 +38 7 1.82894575E-01-6.25000411E-02-3.42465432E-03 1.32252435E-02 1.00228560E-01 38 8-3.19783467E-02 1.07738047E-03-1.21547243E-03-5.14413173E-02-2.72355867E-01 38 9 3.75954441E-02-1.22084138E-02-2.78264136E-02-1.66052690E-01 2.42172173E-02 -38 10-5.62865397E-03 1.22699833E-02-7.70489666E-02 6.47690975E-03-1.06897896E-02 +38 10-5.62865397E-03 1.22699833E-02-7.70489666E-02 6.47690974E-03-1.06897896E-02 38 11 5.31047037E-02-3.90759512E-02 6.27454284E-02-2.47112705E-02-3.46692638E-03 -38 12 1.09628912E-02 6.69698726E-02 1.90412446E-02-2.94125945E-03-2.80313075E-02 -38 13-2.09678161E-02 7.17845172E-02-3.19341913E-02-3.84896717E-03 8.87457217E-03 -38 14 4.90380409E-02 1.76390616E-02 8.91625486E-03 1.68701923E-02 2.72388615E-02 -38 15 1.04999152E-02 6.53540852E-03 4.61043292E-03-1.08702028E-02-5.11185378E-03 -38 16 6.16512540E-02-6.52743210E-02-1.54984683E-02-4.93592362E-03 3.85367728E-02 -38 17-3.95072979E-02-3.82092099E-03 8.81783223E-03-2.96885566E-02 1.38561938E-02 -38 18-4.00494318E-03 1.66354716E-02-2.00063500E-02 8.54815520E-03-2.06965897E-03 -38 19-1.04275017E-02 2.33752729E-02 3.39390800E-02 5.98827382E-02-8.98213734E-03 +38 12 1.09628912E-02 6.69698726E-02 1.90412446E-02-2.94125946E-03-2.80313075E-02 +38 13-2.09678161E-02 7.17845171E-02-3.19341913E-02-3.84896717E-03 8.87457217E-03 +38 14 4.90380409E-02 1.76390615E-02 8.91625487E-03 1.68701923E-02 2.72388615E-02 +38 15 1.04999151E-02 6.53540853E-03 4.61043292E-03-1.08702028E-02-5.11185377E-03 +38 16 6.16512540E-02-6.52743210E-02-1.54984683E-02-4.93592361E-03 3.85367728E-02 +38 17-3.95072979E-02-3.82092099E-03 8.81783222E-03-2.96885566E-02 1.38561938E-02 +38 18-4.00494318E-03 1.66354716E-02-2.00063500E-02 8.54815518E-03-2.06965897E-03 +38 19-1.04275017E-02 2.33752729E-02 3.39390800E-02 5.98827383E-02-8.98213734E-03 38 20 5.82691854E-02 3.33110893E-02 4.07865620E-02-7.08114359E-03 5.35239152E-03 38 21-1.11671868E-02 3.35087370E-02 7.02480741E-02 4.09845542E-02-1.76776418E-02 -38 22 6.82147444E-03 4.99974903E-02-1.13461432E-02-1.11180944E-02 2.96532257E-02 +38 22 6.82147445E-03 4.99974903E-02-1.13461432E-02-1.11180944E-02 2.96532257E-02 38 23-4.72690066E-02 2.82943809E-01-1.16324307E-01 2.43628496E-02-4.30365147E-02 -38 24 2.03515433E-01-8.56008126E-02 2.39699134E-03 5.77163338E-03-6.90327426E-02 +38 24 2.03515433E-01-8.56008126E-02 2.39699135E-03 5.77163338E-03-6.90327425E-02 38 25-4.37645014E-02-7.97858222E-02-3.37999794E-02-1.05240495E-02-3.15891469E-03 38 26 1.10276518E-01 7.24830374E-02 1.52490569E-01 1.08165428E-01 2.82221369E-02 38 27 2.14336903E-02-1.50448962E-01-1.00527275E-01 39 1-9.15439768E-03 1.95438977E-02 1.90974946E-01 2.31480679E-02-8.15761899E-02 39 2 2.15914930E-02 7.83919995E-02-2.33718508E-02-4.30320309E-02 8.78014195E-03 -39 3-2.17796907E-02-1.95039458E-01-4.62672860E-02-1.12228143E-01 5.15482977E-03 -39 4-6.39683132E-02-2.65517944E-02-6.40102557E-02 2.23648273E-04 1.85090699E-04 +39 3-2.17796907E-02-1.95039458E-01-4.62672860E-02-1.12228143E-01 5.15482978E-03 +39 4-6.39683132E-02-2.65517944E-02-6.40102557E-02 2.23648273E-04 1.85090700E-04 39 5-2.14647916E-01-5.03433519E-02-1.01139290E-01 1.25813658E-02-1.48641378E-01 39 6-2.73520331E-02-6.60462110E-02-3.96947533E-03 8.27392304E-03 2.18852029E-01 39 7-1.61130299E-02-6.55213071E-02-1.20285962E-02 1.11866997E-01 2.58710653E-02 @@ -12834,907 +12834,907 @@ E(RHF)= -644.6755008938, E(NUC)= 785.4950177370, 8 ITERS 39 10 1.61125456E-02-3.71053564E-02-1.50822551E-01-5.03689460E-02-1.15018045E-01 39 11-2.93636465E-02-8.26092300E-02-2.18811637E-02-7.59388540E-02-1.41071852E-02 39 12 3.07608765E-02 1.03810744E-01-3.86063189E-03-1.08765246E-01 3.84333893E-02 -39 13 2.58674006E-02-3.81935599E-03-6.86341603E-02-1.45048303E-03 5.13297230E-03 -39 14 8.22707922E-02-4.49381489E-03-8.67135820E-03-4.60363218E-03 5.30442818E-02 -39 15-7.28118896E-03-7.96225480E-03-7.36921294E-04 1.40945226E-03 8.92376887E-02 +39 13 2.58674006E-02-3.81935600E-03-6.86341603E-02-1.45048303E-03 5.13297230E-03 +39 14 8.22707922E-02-4.49381487E-03-8.67135819E-03-4.60363218E-03 5.30442818E-02 +39 15-7.28118895E-03-7.96225479E-03-7.36921294E-04 1.40945225E-03 8.92376887E-02 39 16-6.54588091E-02-1.56971261E-02 6.63625735E-03 5.38002903E-02-4.63492746E-02 -39 17-1.10819136E-02 1.48266235E-02-3.73144720E-02 7.24647309E-03-6.38137296E-02 +39 17-1.10819136E-02 1.48266235E-02-3.73144720E-02 7.24647308E-03-6.38137296E-02 39 18 1.37486356E-01-4.81671923E-02 1.40746276E-02-4.25618122E-02 1.07386206E-01 39 19-1.40712931E-02 3.19617730E-02 1.50816622E-02 7.56315123E-02-3.38769374E-02 -39 20 3.94593098E-02 3.49566360E-02 1.08690612E-02 1.97993716E-03-3.13495002E-03 +39 20 3.94593099E-02 3.49566360E-02 1.08690612E-02 1.97993716E-03-3.13495002E-03 39 21 1.26264903E-02 7.04966896E-02-4.72985007E-02-1.93116751E-02-1.18598537E-02 39 22 4.42795851E-02-2.96816672E-02-8.17557361E-03 5.30749499E-03-5.66303472E-03 39 23-1.28420375E-01-6.59982892E-02-3.35497230E-02-5.09582050E-02-1.00687763E-01 39 24-4.51175119E-02-2.93186104E-02 4.63211362E-02 2.36484907E-02 4.71872417E-02 39 25 3.00838465E-02 5.48797210E-02 4.35760545E-02-1.63747574E-01-1.09447851E-01 39 26 8.79284997E-02 5.55076196E-02-5.99126478E-02-4.72672089E-02 7.16566167E-02 -39 27 5.10573846E-02 9.72137526E-03 8.74673874E-03 -40 1 2.74169416E-03-7.05298778E-03 3.98470104E-02-1.92150041E-01 2.81890524E-03 -40 2-1.37492107E-02 4.77929808E-02-1.45406011E-01 1.43921919E-02 2.68991312E-03 +39 27 5.10573846E-02 9.72137526E-03 8.74673875E-03 +40 1 2.74169416E-03-7.05298778E-03 3.98470103E-02-1.92150041E-01 2.81890522E-03 +40 2-1.37492107E-02 4.77929808E-02-1.45406011E-01 1.43921918E-02 2.68991312E-03 40 3-6.56901748E-03 1.45257140E-02 1.37757205E-01-1.02890784E-01-1.35835532E-02 -40 4-1.71198417E-02 8.68232727E-02-6.60625827E-02-1.50982696E-03 3.16140776E-03 +40 4-1.71198417E-02 8.68232727E-02-6.60625827E-02-1.50982697E-03 3.16140776E-03 40 5-2.75235660E-02 1.59965644E-01-1.17522267E-01 1.70248938E-02-2.51756291E-02 -40 6 5.21095873E-02-6.10611877E-02-7.01597486E-03 1.57323965E-02 1.75687369E-02 -40 7-2.02822576E-01 3.82701946E-03 2.32802802E-02-1.19283137E-02-1.20700308E-01 -40 8-4.05482346E-03-5.74752571E-04 1.60000170E-03 1.74847523E-03-1.52157249E-01 -40 9 3.08334324E-02 3.82654175E-03 1.68204934E-03-1.00888005E-01 2.30416015E-02 -40 10-3.98678160E-03 7.29019510E-03-6.12682459E-02 1.02884950E-01-1.05242222E-01 -40 11 2.68774854E-02 8.39654552E-03 9.04791360E-02-7.79876365E-02 5.21395824E-04 -40 12-6.27518131E-04-1.21462923E-02-2.00180692E-01 5.73629355E-03-1.30172038E-02 +40 6 5.21095873E-02-6.10611878E-02-7.01597486E-03 1.57323965E-02 1.75687369E-02 +40 7-2.02822576E-01 3.82701944E-03 2.32802802E-02-1.19283138E-02-1.20700308E-01 +40 8-4.05482348E-03-5.74752573E-04 1.60000170E-03 1.74847524E-03-1.52157249E-01 +40 9 3.08334324E-02 3.82654177E-03 1.68204934E-03-1.00888005E-01 2.30416015E-02 +40 10-3.98678160E-03 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5.24910083E-02-6.71224693E-02-2.11033018E-01-4.51684576E-05 1.66093764E-04 +47 14-3.85198573E-03 6.18940930E-03 1.80053403E-02 5.50483183E-04-3.22222387E-03 47 15 5.90028060E-03 1.66458013E-02-1.89617213E-03 7.91182636E-03-2.05446899E-02 47 16-1.13911019E-02 4.40460175E-02-1.21070752E-02-2.04180414E-02-1.13186816E-02 -47 17 3.80884430E-02-8.13339946E-04 2.27960419E-03-3.09691125E-03 8.10993571E-03 +47 17 3.80884430E-02-8.13339945E-04 2.27960419E-03-3.09691126E-03 8.10993571E-03 47 18 1.01593452E-02 3.60729269E-03-2.10877343E-03 4.32510191E-03 8.50516500E-03 -47 19 2.71361893E-04 1.42754763E-04 8.84637886E-04-3.36285503E-03-7.29757645E-03 -47 20-8.70595867E-03-1.20126597E-03-1.80135695E-03 3.23855137E-03-1.18602040E-02 -47 21 3.24257326E-02 5.60657243E-02-1.47000850E-03-5.54059865E-02 2.73138936E-02 +47 19 2.71361893E-04 1.42754763E-04 8.84637887E-04-3.36285503E-03-7.29757645E-03 +47 20-8.70595867E-03-1.20126598E-03-1.80135695E-03 3.23855137E-03-1.18602040E-02 +47 21 3.24257326E-02 5.60657243E-02-1.47000851E-03-5.54059865E-02 2.73138936E-02 47 22 2.50512455E-02 3.09513407E-03 1.67564324E-02 1.40391001E-02-3.53953977E-02 47 23 2.40476284E-02 6.24534372E-02 1.38222879E-01-4.78669408E-02 1.86339368E-02 47 24 5.98217081E-02 1.32254244E-01-1.98655026E-03-2.07881634E-03 5.06838696E-04 -47 25 4.12129381E-04-2.11593816E-05-7.85995936E-03 6.28925339E-04-4.56752476E-04 -47 26-1.09473683E-03-9.13846767E-04 4.50783789E-03-2.10301533E-03 2.84921438E-03 -47 27-7.30159965E-07 5.24278933E-04-2.07822330E-03 +47 25 4.12129379E-04-2.11593823E-05-7.85995937E-03 6.28925339E-04-4.56752476E-04 +47 26-1.09473683E-03-9.13846768E-04 4.50783789E-03-2.10301533E-03 2.84921438E-03 +47 27-7.30160498E-07 5.24278934E-04-2.07822330E-03 $END $GRAD E= -644.6755008938 GMAX= 0.0026905 GRMS= 0.0006781 -CARBON 6. 1.9233377058E-04 -1.4793703792E-04 -6.3606642073E-04 -CARBON 6. 2.3544130215E-05 3.9445374982E-04 9.2761457105E-04 -CARBON 6. -6.3185156151E-05 -2.2383338257E-04 -3.6057894454E-05 -CARBON 6. -1.3221213259E-04 5.8654861882E-05 2.7293583613E-05 -CARBON 6. -9.7110820021E-04 3.1861169243E-04 2.1937852411E-03 -CARBON 6. 2.7437266802E-04 1.4815771429E-04 -5.7727487402E-04 -CARBON 6. 5.7748088595E-04 9.8608628509E-04 2.3618989927E-04 -OXYGEN 8. -9.3333641985E-05 2.6801083140E-04 6.4715752372E-04 -OXYGEN 8. 9.2182976402E-05 -7.8058562583E-04 9.4335615476E-04 -OXYGEN 8. -5.4536222918E-04 -1.6094554699E-04 7.8262714464E-04 -CARBON 6. 3.9312987436E-04 -2.2673740572E-04 -5.0324590635E-04 -CARBON 6. -2.4842696555E-04 2.2061723134E-03 -9.5931008117E-04 -OXYGEN 8. -2.0638364560E-04 -2.6905441580E-03 -7.4645951833E-04 -HYDROGEN 1. 1.7492850416E-04 3.6324555705E-05 -4.2551772957E-04 -HYDROGEN 1. -9.2801073910E-05 2.3898706814E-05 7.1686686877E-05 -HYDROGEN 1. -8.5030469464E-07 -9.8887627705E-05 -1.0159934535E-04 -HYDROGEN 1. -5.6667757654E-05 8.5632521835E-05 1.0250544735E-04 -HYDROGEN 1. 2.9738265439E-06 -8.0291525292E-05 -7.1508953471E-05 -HYDROGEN 1. 3.2032198286E-04 4.9199192572E-04 -1.0306131096E-03 -HYDROGEN 1. 9.9333522854E-05 -5.2835412862E-05 -7.4539615363E-05 -HYDROGEN 1. 2.5972896133E-04 -5.5539742651E-04 -7.7002279076E-04 +CARBON 6. 1.9233377218E-04 -1.4793703915E-04 -6.3606641870E-04 +CARBON 6. 2.3544131837E-05 3.9445374793E-04 9.2761457130E-04 +CARBON 6. -6.3185160322E-05 -2.2383338581E-04 -3.6057894136E-05 +CARBON 6. -1.3221213870E-04 5.8654863100E-05 2.7293582949E-05 +CARBON 6. -9.7110819871E-04 3.1861168988E-04 2.1937852438E-03 +CARBON 6. 2.7437267300E-04 1.4815771246E-04 -5.7727487165E-04 +CARBON 6. 5.7748088535E-04 9.8608628593E-04 2.3618989431E-04 +OXYGEN 8. -9.3333644354E-05 2.6801086287E-04 6.4715751344E-04 +OXYGEN 8. 9.2182981855E-05 -7.8058561816E-04 9.4335615494E-04 +OXYGEN 8. -5.4536222131E-04 -1.6094555067E-04 7.8262714829E-04 +CARBON 6. 3.9312988098E-04 -2.2673741359E-04 -5.0324590761E-04 +CARBON 6. -2.4842696636E-04 2.2061723190E-03 -9.5931008759E-04 +OXYGEN 8. -2.0638364756E-04 -2.6905441617E-03 -7.4645952079E-04 +HYDROGEN 1. 1.7492850410E-04 3.6324553257E-05 -4.2551772894E-04 +HYDROGEN 1. -9.2801074569E-05 2.3898705485E-05 7.1686686647E-05 +HYDROGEN 1. -8.5030457673E-07 -9.8887628538E-05 -1.0159934516E-04 +HYDROGEN 1. -5.6667758767E-05 8.5632521682E-05 1.0250544800E-04 +HYDROGEN 1. 2.9738256286E-06 -8.0291525622E-05 -7.1508953430E-05 +HYDROGEN 1. 3.2032198304E-04 4.9199192583E-04 -1.0306131103E-03 +HYDROGEN 1. 9.9333525305E-05 -5.2835412811E-05 -7.4539615551E-05 +HYDROGEN 1. 2.5972896139E-04 -5.5539742667E-04 -7.7002279132E-04 $END -------------------- DATA FROM NSERCH= 8 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0897570107 -0.2049100017 0.2800997095 - CARBON 6.0 0.7662143634 2.0590543542 -0.5891405013 - CARBON 6.0 2.8089136519 0.9399800011 -0.0036116660 - CARBON 6.0 2.1422529335 2.0764738982 -0.4393323562 - CARBON 6.0 -3.6238946940 0.9801582789 -0.1282296301 - CARBON 6.0 0.7018794476 -0.2434458492 0.1364550403 - CARBON 6.0 0.0546714358 0.9086775318 -0.3049616800 - OXYGEN 8.0 0.6543473038 -2.4985438128 0.8814905338 - OXYGEN 8.0 -1.9501761208 1.2249819973 1.5935608524 - OXYGEN 8.0 -1.2924880648 -1.5632327877 0.3496838036 - CARBON 6.0 0.0493487995 -1.5203124861 0.4873774669 - CARBON 6.0 -2.2502552426 1.0619747866 0.4373820937 - OXYGEN 8.0 -1.3124095581 0.9462793215 -0.5541744736 - HYDROGEN 1.0 -1.6544665728 -2.4098193833 0.6024401496 - HYDROGEN 1.0 2.5857688301 -1.0896933079 0.6223736290 - HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601052 - HYDROGEN 1.0 3.8737612193 0.9474921286 0.1157811375 - HYDROGEN 1.0 2.6891034911 2.9714474065 -0.6625252320 - HYDROGEN 1.0 -3.7379923592 0.0396697886 -0.6495058749 - HYDROGEN 1.0 -4.3506287023 1.0613198836 0.6632576534 - HYDROGEN 1.0 -3.7721551899 1.7726280937 -0.8502273790 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:03:29 2014 + CARBON 6.0 2.0897570109 -0.2049100017 0.2800997093 + CARBON 6.0 0.7662143635 2.0590543542 -0.5891405013 + CARBON 6.0 2.8089136520 0.9399800011 -0.0036116663 + CARBON 6.0 2.1422529336 2.0764738982 -0.4393323563 + CARBON 6.0 -3.6238946940 0.9801582791 -0.1282296304 + CARBON 6.0 0.7018794477 -0.2434458492 0.1364550402 + CARBON 6.0 0.0546714359 0.9086775318 -0.3049616800 + OXYGEN 8.0 0.6543473037 -2.4985438129 0.8814905340 + OXYGEN 8.0 -1.9501761212 1.2249819968 1.5935608526 + OXYGEN 8.0 -1.2924880648 -1.5632327876 0.3496838039 + CARBON 6.0 0.0493487996 -1.5203124861 0.4873774669 + CARBON 6.0 -2.2502552427 1.0619747865 0.4373820937 + OXYGEN 8.0 -1.3124095581 0.9462793216 -0.5541744734 + HYDROGEN 1.0 -1.6544665728 -2.4098193831 0.6024401499 + HYDROGEN 1.0 2.5857688302 -1.0896933080 0.6223736287 + HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601050 + HYDROGEN 1.0 3.8737612195 0.9474921285 0.1157811371 + HYDROGEN 1.0 2.6891034912 2.9714474065 -0.6625252321 + HYDROGEN 1.0 -3.7379923591 0.0396697891 -0.6495058756 + HYDROGEN 1.0 -4.3506287025 1.0613198837 0.6632576529 + HYDROGEN 1.0 -3.7721551896 1.7726280941 -0.8502273791 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:08:12 2014 C9H8O4 -E(RHF)= -644.6755477004, E(NUC)= 785.5279930101, 7 ITERS +E(RHF)= -644.6755477004, E(NUC)= 785.5279929997, 7 ITERS $VEC - 1 1-2.80153910E-07-9.37252117E-05 2.02141995E-04 1.87589119E-04-4.04993027E-05 - 1 2-3.81992227E-03 5.70244742E-04-9.86487990E-04 3.99738390E-04-6.53725176E-06 - 1 3-5.64182165E-05 5.44764286E-05 3.75608951E-05-6.10402846E-06 8.60389310E-04 - 1 4-1.22066187E-03-2.71439549E-04-5.44629389E-05-2.45151515E-05-2.01081640E-04 + 1 1-2.80153909E-07-9.37252117E-05 2.02141995E-04 1.87589119E-04-4.04993027E-05 + 1 2-3.81992227E-03 5.70244741E-04-9.86487990E-04 3.99738390E-04-6.53725176E-06 + 1 3-5.64182165E-05 5.44764286E-05 3.75608951E-05-6.10402847E-06 8.60389309E-04 + 1 4-1.22066187E-03-2.71439549E-04-5.44629388E-05-2.45151515E-05-2.01081640E-04 1 5 1.33053776E-05-3.15204010E-05 1.30384000E-05 2.02010250E-03-1.11872981E-03 - 1 6-3.22626938E-04-3.46799099E-05 1.46310817E-06 2.15587451E-05-5.57811279E-05 - 1 7 1.79523308E-05-1.17506355E-05 2.58627787E-05-1.47926579E-04 5.59909605E-04 - 1 8-1.91219948E-04 1.93529899E-06 2.12512393E-05 1.13529799E-05-1.30181877E-05 - 1 9 1.39571142E-05 1.32200295E-05-8.16096688E-05 9.49213982E-05-3.23884944E-05 - 1 10 1.43268582E-05 8.58058233E-05-1.59215151E-04 1.75581678E-04-7.22639099E-05 - 1 11-1.03112255E-03 4.91128273E-03-4.35280292E-03 1.94219867E-03-2.31056700E-05 - 1 12-1.58841155E-04 1.71712488E-05-2.94165408E-05 7.17408339E-06 4.17986896E-03 + 1 6-3.22626938E-04-3.46799097E-05 1.46310817E-06 2.15587451E-05-5.57811279E-05 + 1 7 1.79523308E-05-1.17506355E-05 2.58627792E-05-1.47926579E-04 5.59909605E-04 + 1 8-1.91219948E-04 1.93529899E-06 2.12512393E-05 1.13529800E-05-1.30181877E-05 + 1 9 1.39571142E-05 1.32200300E-05-8.16096685E-05 9.49213984E-05-3.23884943E-05 + 1 10 1.43268582E-05 8.58058234E-05-1.59215151E-04 1.75581678E-04-7.22639099E-05 + 1 11-1.03112255E-03 4.91128273E-03-4.35280292E-03 1.94219867E-03-2.31056699E-05 + 1 12-1.58841155E-04 1.71712488E-05-2.94165407E-05 7.17408341E-06 4.17986896E-03 1 13 1.25054578E-03-3.34361567E-03 1.21324754E-03-6.52395954E-04-4.79632595E-04 1 14 1.13047418E-05-1.02228985E-04 3.61946362E-05 2.30185258E-03 9.10211248E-04 - 1 15 1.16224378E-03-2.92863263E-04 4.49214546E-05 8.90094585E-05 2.75031227E-05 - 1 16-3.77966555E-05-9.54564685E-06-2.48019127E-04-1.15752363E-04 1.67752888E-04 - 1 17 1.09432568E-04 9.95834694E-01 2.35596806E-02 1.38582915E-03-1.34649047E-03 - 1 18 6.41966964E-04-1.46517022E-02-3.95203655E-03 1.20814349E-03-9.04788988E-04 - 1 19 5.63333521E-05 1.31387825E-04-1.27545569E-04 3.97293003E-05-2.70361350E-05 - 1 20 3.09105202E-03-8.87350499E-03-8.78891119E-05-9.44327874E-04-1.16710773E-06 - 1 21-6.36817150E-05-2.35463437E-05 4.68475816E-05 2.36684374E-05 4.64565596E-04 - 1 22 2.41008527E-04-1.80192921E-04-9.14982719E-05-1.24826755E-03-3.80961360E-05 - 1 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1.12599031E-02-3.07570880E-02-9.45723264E-02-3.08484442E-04 8.25671722E-03 +46 5 1.12599031E-02-3.07570880E-02-9.45723265E-02-3.08484448E-04 8.25671721E-03 46 6-2.38332211E-02-7.45496476E-02 4.79662164E-04-1.82244744E-03 3.31863636E-02 -46 7-8.64153878E-02-2.75728082E-01-2.88128739E-03 2.77617883E-02-7.05554273E-02 -46 8-2.28235737E-01 2.82373628E-04-9.62240920E-04 5.14365552E-04-1.27934646E-03 -46 9-3.79877645E-05-2.79384220E-03 2.73207037E-03 3.43874621E-03-1.70989219E-03 -46 10 8.19146843E-04-7.82203356E-05-3.19043762E-02 9.81402093E-02 3.11638507E-01 -46 11-9.65679573E-03-2.98188724E-02 8.69630713E-02 2.81137864E-01 3.69732983E-04 -46 12-8.49859342E-04-4.51913598E-03 2.81306367E-02 8.03867540E-02-2.69823577E-05 -46 13-9.29852108E-03 9.06803086E-03 5.14661828E-02 1.40951822E-04-4.50396083E-04 -46 14 1.67673525E-02-5.71194571E-02-1.64685050E-01-7.67693238E-04 1.40484877E-02 -46 15-4.79897243E-02-1.38746139E-01 1.18110692E-03-3.45868629E-03-7.97144845E-03 -46 16 2.24131960E-02-1.26282784E-02-1.83336333E-03-4.36949357E-03 1.81552502E-02 -46 17-9.61330726E-03 1.84842729E-04-5.54046706E-04 2.07575718E-03-7.83014479E-03 -46 18-2.09197103E-02-3.04486226E-04 2.01218352E-03-5.40940580E-03-1.54083296E-02 -46 19-1.87115721E-04 7.34133782E-04 4.34155843E-04 1.70732781E-03 3.85093251E-04 -46 20-6.66690249E-04 2.73165271E-03-7.65347333E-03-1.99764488E-02 3.31395453E-03 -46 21-8.61357368E-03-1.39894148E-02 9.63015874E-03 1.44175536E-02-9.81102770E-03 -46 22-4.96026849E-03 8.63247736E-04 7.84167109E-04-4.14810734E-03 9.79096965E-03 +46 7-8.64153878E-02-2.75728082E-01-2.88128740E-03 2.77617882E-02-7.05554273E-02 +46 8-2.28235737E-01 2.82373628E-04-9.62240920E-04 5.14365554E-04-1.27934646E-03 +46 9-3.79877623E-05-2.79384219E-03 2.73207038E-03 3.43874621E-03-1.70989218E-03 +46 10 8.19146843E-04-7.82203366E-05-3.19043762E-02 9.81402093E-02 3.11638507E-01 +46 11-9.65679571E-03-2.98188723E-02 8.69630713E-02 2.81137864E-01 3.69732983E-04 +46 12-8.49859344E-04-4.51913597E-03 2.81306367E-02 8.03867541E-02-2.69823626E-05 +46 13-9.29852107E-03 9.06803086E-03 5.14661828E-02 1.40951823E-04-4.50396085E-04 +46 14 1.67673524E-02-5.71194572E-02-1.64685050E-01-7.67693248E-04 1.40484876E-02 +46 15-4.79897243E-02-1.38746139E-01 1.18110692E-03-3.45868628E-03-7.97144843E-03 +46 16 2.24131960E-02-1.26282784E-02-1.83336333E-03-4.36949356E-03 1.81552502E-02 +46 17-9.61330726E-03 1.84842729E-04-5.54046706E-04 2.07575717E-03-7.83014479E-03 +46 18-2.09197103E-02-3.04486224E-04 2.01218352E-03-5.40940580E-03-1.54083296E-02 +46 19-1.87115720E-04 7.34133782E-04 4.34155843E-04 1.70732781E-03 3.85093252E-04 +46 20-6.66690271E-04 2.73165271E-03-7.65347336E-03-1.99764488E-02 3.31395453E-03 +46 21-8.61357368E-03-1.39894148E-02 9.63015873E-03 1.44175536E-02-9.81102771E-03 +46 22-4.96026849E-03 8.63247729E-04 7.84167111E-04-4.14810734E-03 9.79096965E-03 46 23-7.80419197E-03-2.74196402E-02-3.23369929E-02 1.84380874E-02-6.95088059E-03 -46 24-2.37922258E-02-2.99194289E-02 5.15928749E-04 5.42855812E-04 1.87912188E-05 -46 25 4.42151889E-04-1.21780666E-05 8.87559640E-04 9.52137300E-05 4.81751156E-04 -46 26 1.03398722E-03 9.60368055E-04 1.25963045E-03 5.61869048E-03-1.06891218E-03 -46 27 8.93315143E-04-1.23541541E-03-2.73996758E-03 -47 1 1.81515548E-04 5.73059351E-04-2.54669813E-02 7.14275630E-02 2.23269459E-01 -47 2 4.66563804E-03-2.20619515E-02 6.27472259E-02 1.87258022E-01 1.32671589E-03 -47 3-1.65692915E-03 3.07958727E-02-7.10309423E-02-2.35592171E-01-1.52246237E-02 -47 4 2.18962231E-02-4.85215534E-02-2.04332020E-01 3.01755244E-05 1.14839477E-03 -47 5-3.24327501E-02 9.11500677E-02 2.86368283E-01-6.79814429E-03-2.40941622E-02 -47 6 7.71081342E-02 2.44223929E-01-5.05825207E-04 1.70075865E-03-8.97603627E-03 -47 7 1.51594688E-02 5.03300704E-02 7.00354606E-03-6.76667254E-03 9.08508361E-03 -47 8 4.29398215E-02 5.83217362E-04-1.23852371E-03-1.20286205E-02-4.28615275E-03 -47 9-7.44132239E-03 1.28799146E-02-9.70891883E-03-3.18549930E-03-1.26752173E-03 -47 10-6.57084298E-04 2.64019555E-03 6.12803303E-03-1.92695868E-02-6.75515098E-02 -47 11-5.94126650E-03 3.46809684E-04-3.08888177E-02-5.89668659E-02-2.25323063E-03 -47 12 8.11467823E-03 1.92973036E-02-9.21897647E-02-2.84270888E-01 5.32605022E-03 -47 13 5.26381479E-02-6.72316531E-02-2.11021460E-01-5.10125641E-05 1.91776872E-04 -47 14-3.73248921E-03 6.29177711E-03 1.81381619E-02 5.11700830E-04-3.11481151E-03 -47 15 5.96844397E-03 1.67634717E-02-1.89473102E-03 7.91515439E-03-2.02266127E-02 -47 16-1.16779832E-02 4.42750405E-02-1.21911382E-02-2.01612242E-02-1.15276110E-02 -47 17 3.83026173E-02-8.22297189E-04 2.28677601E-03-3.06888098E-03 8.09387101E-03 +46 24-2.37922258E-02-2.99194289E-02 5.15928749E-04 5.42855812E-04 1.87912217E-05 +46 25 4.42151892E-04-1.21780644E-05 8.87559643E-04 9.52137322E-05 4.81751159E-04 +46 26 1.03398722E-03 9.60368053E-04 1.25963045E-03 5.61869047E-03-1.06891218E-03 +46 27 8.93315144E-04-1.23541541E-03-2.73996758E-03 +47 1 1.81515549E-04 5.73059349E-04-2.54669813E-02 7.14275630E-02 2.23269459E-01 +47 2 4.66563802E-03-2.20619514E-02 6.27472259E-02 1.87258022E-01 1.32671589E-03 +47 3-1.65692915E-03 3.07958726E-02-7.10309423E-02-2.35592171E-01-1.52246237E-02 +47 4 2.18962230E-02-4.85215535E-02-2.04332020E-01 3.01755251E-05 1.14839477E-03 +47 5-3.24327500E-02 9.11500676E-02 2.86368283E-01-6.79814428E-03-2.40941622E-02 +47 6 7.71081342E-02 2.44223929E-01-5.05825207E-04 1.70075865E-03-8.97603626E-03 +47 7 1.51594688E-02 5.03300704E-02 7.00354604E-03-6.76667253E-03 9.08508361E-03 +47 8 4.29398215E-02 5.83217364E-04-1.23852371E-03-1.20286205E-02-4.28615275E-03 +47 9-7.44132241E-03 1.28799146E-02-9.70891884E-03-3.18549930E-03-1.26752175E-03 +47 10-6.57084299E-04 2.64019556E-03 6.12803302E-03-1.92695868E-02-6.75515098E-02 +47 11-5.94126649E-03 3.46809685E-04-3.08888177E-02-5.89668659E-02-2.25323063E-03 +47 12 8.11467823E-03 1.92973035E-02-9.21897647E-02-2.84270888E-01 5.32605020E-03 +47 13 5.26381478E-02-6.72316531E-02-2.11021460E-01-5.10125638E-05 1.91776871E-04 +47 14-3.73248921E-03 6.29177711E-03 1.81381619E-02 5.11700830E-04-3.11481152E-03 +47 15 5.96844397E-03 1.67634717E-02-1.89473101E-03 7.91515438E-03-2.02266128E-02 +47 16-1.16779832E-02 4.42750405E-02-1.21911382E-02-2.01612243E-02-1.15276111E-02 +47 17 3.83026174E-02-8.22297189E-04 2.28677601E-03-3.06888098E-03 8.09387101E-03 47 18 1.01354242E-02 3.72952222E-03-2.04363051E-03 4.34179964E-03 8.48503902E-03 -47 19 3.02953389E-04 7.93026857E-05 8.56952653E-04-3.47690742E-03-7.28061864E-03 -47 20-8.99415184E-03-1.15650630E-03-1.95735688E-03 3.31415717E-03-1.18657613E-02 -47 21 3.24218204E-02 5.59382262E-02-1.57379053E-03-5.54756502E-02 2.74403762E-02 +47 19 3.02953388E-04 7.93026880E-05 8.56952652E-04-3.47690742E-03-7.28061864E-03 +47 20-8.99415182E-03-1.15650630E-03-1.95735687E-03 3.31415717E-03-1.18657613E-02 +47 21 3.24218204E-02 5.59382262E-02-1.57379052E-03-5.54756502E-02 2.74403762E-02 47 22 2.52243891E-02 3.14452112E-03 1.67465128E-02 1.40325649E-02-3.53762203E-02 47 23 2.42685943E-02 6.31598786E-02 1.38278634E-01-4.78222813E-02 1.88561100E-02 -47 24 6.04129831E-02 1.32284796E-01-1.99422087E-03-2.09687334E-03 5.09756459E-04 -47 25 4.43459221E-04-6.85267510E-05-7.90909809E-03 6.46982268E-04-4.39838845E-04 +47 24 6.04129831E-02 1.32284796E-01-1.99422087E-03-2.09687334E-03 5.09756460E-04 +47 25 4.43459219E-04-6.85267480E-05-7.90909808E-03 6.46982268E-04-4.39838845E-04 47 26-1.18433976E-03-1.01441903E-03 4.45830613E-03-2.04776283E-03 2.79882378E-03 -47 27-1.21433703E-04 5.77912365E-04-1.97554787E-03 +47 27-1.21433704E-04 5.77912367E-04-1.97554786E-03 $END $GRAD E= -644.6755477004 GMAX= 0.0023543 GRMS= 0.0005082 -CARBON 6. -1.1246727895E-04 -2.3413524119E-04 -5.0795166464E-04 -CARBON 6. -3.5121620402E-04 1.7380310381E-04 8.0357033949E-04 -CARBON 6. 3.0407436440E-05 -9.0586044442E-05 -3.5792989836E-05 -CARBON 6. -5.0123398136E-05 4.5518444111E-05 2.3899636150E-05 -CARBON 6. -4.8249262703E-04 2.8809428175E-04 7.6774434479E-04 -CARBON 6. 1.1207393496E-04 -1.8066052652E-04 -6.4472805928E-04 -CARBON 6. 3.9627220816E-04 1.1313840210E-03 2.1290547995E-04 -OXYGEN 8. -3.7061658974E-04 4.4330433630E-04 2.7583089046E-04 -OXYGEN 8. 2.0433454269E-04 -5.2009069441E-04 8.4458586812E-04 -OXYGEN 8. -1.7261738589E-04 -2.4250449029E-04 4.8017478665E-04 -CARBON 6. 5.2547771046E-04 -5.4843370873E-05 6.2239920837E-05 -CARBON 6. -3.5047075292E-04 1.7862321793E-03 -5.4180267358E-04 -OXYGEN 8. 3.7121561600E-05 -2.3542680472E-03 -6.7141901342E-04 -HYDROGEN 1. 9.2974704899E-06 -1.8765378124E-04 -2.8124131070E-04 -HYDROGEN 1. 1.0704849962E-04 1.1355465843E-04 3.4638557928E-05 -HYDROGEN 1. 1.2283389901E-04 -1.1902379766E-05 -8.6593248810E-05 -HYDROGEN 1. -3.5857026268E-05 4.3786332731E-05 7.9342769656E-05 -HYDROGEN 1. 3.0855428562E-05 -7.3909738725E-05 -4.2426271597E-05 -HYDROGEN 1. 1.6065130244E-04 2.3113418491E-04 -4.6872349955E-04 -HYDROGEN 1. 6.1990811471E-05 -7.8265096357E-05 -1.6694846324E-05 -HYDROGEN 1. 1.2749645228E-04 -2.2799212077E-04 -2.8755901086E-04 +CARBON 6. -1.1246726754E-04 -2.3413523752E-04 -5.0795166608E-04 +CARBON 6. -3.5121619450E-04 1.7380311957E-04 8.0357034122E-04 +CARBON 6. 3.0407441022E-05 -9.0586043381E-05 -3.5792990849E-05 +CARBON 6. -5.0123395111E-05 4.5518447235E-05 2.3899633864E-05 +CARBON 6. -4.8249263778E-04 2.8809428311E-04 7.6774437932E-04 +CARBON 6. 1.1207393648E-04 -1.8066051365E-04 -6.4472806326E-04 +CARBON 6. 3.9627222337E-04 1.1313840126E-03 2.1290546822E-04 +OXYGEN 8. -3.7061657979E-04 4.4330428121E-04 2.7583091642E-04 +OXYGEN 8. 2.0433452608E-04 -5.2009070462E-04 8.4458587488E-04 +OXYGEN 8. -1.7261738229E-04 -2.4250447236E-04 4.8017479637E-04 +CARBON 6. 5.2547769457E-04 -5.4843352199E-05 6.2239901215E-05 +CARBON 6. -3.5047075547E-04 1.7862321893E-03 -5.4180268195E-04 +OXYGEN 8. 3.7121547056E-05 -2.3542680565E-03 -6.7141901717E-04 +HYDROGEN 1. 9.2974717941E-06 -1.8765378358E-04 -2.8124131250E-04 +HYDROGEN 1. 1.0704849440E-04 1.1355465860E-04 3.4638557079E-05 +HYDROGEN 1. 1.2283389635E-04 -1.1902380372E-05 -8.6593249667E-05 +HYDROGEN 1. -3.5857025976E-05 4.3786334595E-05 7.9342770493E-05 +HYDROGEN 1. 3.0855428964E-05 -7.3909738480E-05 -4.2426272395E-05 +HYDROGEN 1. 1.6065130717E-04 2.3113419123E-04 -4.6872351337E-04 +HYDROGEN 1. 6.1990813465E-05 -7.8265095675E-05 -1.6694847261E-05 +HYDROGEN 1. 1.2749645579E-04 -2.2799212853E-04 -2.8755902298E-04 $END -------------------- DATA FROM NSERCH= 9 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0878606494 -0.2051617725 0.2831779678 - CARBON 6.0 0.7715389698 2.0608208639 -0.5919023503 - CARBON 6.0 2.8108893340 0.9370592489 -0.0031103522 - CARBON 6.0 2.1479327472 2.0744087648 -0.4419186088 - CARBON 6.0 -3.6212809622 0.9566951994 -0.1268941343 + CARBON 6.0 2.0878606493 -0.2051617725 0.2831779679 + CARBON 6.0 0.7715389698 2.0608208639 -0.5919023504 + CARBON 6.0 2.8108893340 0.9370592489 -0.0031103521 + CARBON 6.0 2.1479327471 2.0744087648 -0.4419186088 + CARBON 6.0 -3.6212809622 0.9566951994 -0.1268941341 CARBON 6.0 0.7001701923 -0.2402388263 0.1385986633 - CARBON 6.0 0.0563055229 0.9136353303 -0.3048810939 - OXYGEN 8.0 0.6479196222 -2.4982075966 0.8750171236 - OXYGEN 8.0 -1.9500242964 1.2258736816 1.5935810310 - OXYGEN 8.0 -1.2973189922 -1.5536007466 0.3519410170 - CARBON 6.0 0.0447296960 -1.5153435206 0.4888404660 - CARBON 6.0 -2.2487037607 1.0555649321 0.4382379651 - OXYGEN 8.0 -1.3099875983 0.9555125337 -0.5542020561 - HYDROGEN 1.0 -1.6621616837 -2.3982105978 0.6065635984 - HYDROGEN 1.0 2.5826513974 -1.0905261014 0.6259599672 - HYDROGEN 1.0 0.2414833545 2.9244490633 -0.9372737753 - HYDROGEN 1.0 3.8758469743 0.9405780808 0.1156772861 - HYDROGEN 1.0 2.6974189787 2.9674349577 -0.6666693649 - HYDROGEN 1.0 -3.7280421565 0.0115240561 -0.6404483072 - HYDROGEN 1.0 -4.3464327325 1.0310366708 0.6674359141 - HYDROGEN 1.0 -3.7823207321 1.7495084911 -0.8452173626 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:03:45 2014 + CARBON 6.0 0.0563055228 0.9136353303 -0.3048810939 + OXYGEN 8.0 0.6479196223 -2.4982075965 0.8750171238 + OXYGEN 8.0 -1.9500242962 1.2258736818 1.5935810309 + OXYGEN 8.0 -1.2973189922 -1.5536007467 0.3519410166 + CARBON 6.0 0.0447296960 -1.5153435206 0.4888404659 + CARBON 6.0 -2.2487037607 1.0555649322 0.4382379651 + OXYGEN 8.0 -1.3099875984 0.9555125336 -0.5542020561 + HYDROGEN 1.0 -1.6621616837 -2.3982105979 0.6065635980 + HYDROGEN 1.0 2.5826513973 -1.0905261014 0.6259599674 + HYDROGEN 1.0 0.2414833544 2.9244490632 -0.9372737754 + HYDROGEN 1.0 3.8758469742 0.9405780807 0.1156772863 + HYDROGEN 1.0 2.6974189787 2.9674349576 -0.6666693649 + HYDROGEN 1.0 -3.7280421566 0.0115240560 -0.6404483069 + HYDROGEN 1.0 -4.3464327324 1.0310366709 0.6674359144 + HYDROGEN 1.0 -3.7823207322 1.7495084910 -0.8452173625 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:08:26 2014 C9H8O4 -E(RHF)= -644.6756138246, E(NUC)= 785.8211915847, 8 ITERS +E(RHF)= -644.6756138246, E(NUC)= 785.8211915938, 8 ITERS $VEC - 1 1-3.77120207E-07-9.43432815E-05 2.02505323E-04 1.87061257E-04-4.07877472E-05 - 1 2-3.81315246E-03 5.60152971E-04-9.93644394E-04 4.05616603E-04-6.57074140E-06 + 1 1-3.77120210E-07-9.43432815E-05 2.02505323E-04 1.87061257E-04-4.07877472E-05 + 1 2-3.81315246E-03 5.60152971E-04-9.93644394E-04 4.05616603E-04-6.57074141E-06 1 3-5.66332085E-05 5.43170214E-05 3.70935562E-05-6.34682763E-06 8.67930726E-04 - 1 4-1.21948256E-03-2.69634605E-04-5.32077944E-05-2.45070655E-05-2.00850278E-04 + 1 4-1.21948256E-03-2.69634605E-04-5.32077942E-05-2.45070655E-05-2.00850278E-04 1 5 1.29704477E-05-3.15932204E-05 1.29625779E-05 2.02369845E-03-1.11888966E-03 - 1 6-3.22039848E-04-3.29717408E-05 1.48809991E-06 2.17984979E-05-5.56782135E-05 - 1 7 1.79693764E-05-1.18013040E-05 2.36997321E-05-1.43602172E-04 5.60142262E-04 - 1 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1.39884885E-02-3.52378686E-02 -47 23 2.44174744E-02 6.55856771E-02 1.38598803E-01-4.78010501E-02 1.88453354E-02 +47 23 2.44174745E-02 6.55856770E-02 1.38598802E-01-4.78010501E-02 1.88453354E-02 47 24 6.26009670E-02 1.32576992E-01-2.04626532E-03-2.14436580E-03 5.69476142E-04 -47 25 5.64096911E-04-7.24392206E-05-7.76680816E-03 6.76944400E-04-3.90863967E-04 -47 26-1.38910292E-03-1.22330824E-03 4.43535932E-03-2.02016784E-03 2.63574281E-03 -47 27-3.81022622E-04 6.57153690E-04-1.69225246E-03 +47 25 5.64096909E-04-7.24392231E-05-7.76680817E-03 6.76944400E-04-3.90863967E-04 +47 26-1.38910292E-03-1.22330824E-03 4.43535931E-03-2.02016784E-03 2.63574281E-03 +47 27-3.81022624E-04 6.57153688E-04-1.69225246E-03 $END $GRAD E= -644.6756138246 GMAX= 0.0016040 GRMS= 0.0004331 -CARBON 6. -5.5130156999E-04 -4.3068794594E-04 -2.3873949127E-04 -CARBON 6. -6.8071206397E-04 8.7731376719E-06 6.1792346154E-04 -CARBON 6. 1.8415455178E-04 1.1862698163E-04 -7.6820238858E-06 -CARBON 6. 1.1823292256E-04 8.5144041723E-05 -4.3027504009E-05 -CARBON 6. 3.3630700671E-04 2.5173451459E-04 -1.2572247498E-03 -CARBON 6. 8.6080918492E-06 -5.8844525903E-04 -8.4216071202E-04 -CARBON 6. -2.0799098891E-05 1.1543273491E-03 1.9229969127E-04 -OXYGEN 8. 8.5657066055E-05 -1.2562006362E-04 -2.3121143498E-05 -OXYGEN 8. 1.9598242519E-04 -1.2403142602E-04 5.7461745386E-04 -OXYGEN 8. -1.0619781055E-04 -2.9066508203E-04 3.0260900461E-05 -CARBON 6. 3.1354347359E-05 6.0199116446E-04 9.4073071772E-04 -CARBON 6. -3.4729652764E-04 7.4271239898E-04 1.7403640393E-06 -OXYGEN 8. 2.5285452248E-04 -1.6040353276E-03 -6.4507196610E-04 -HYDROGEN 1. 1.0618582977E-04 2.7893382786E-05 -1.8419751203E-04 -HYDROGEN 1. 3.0945010982E-04 1.2845698090E-04 -2.1658947149E-05 -HYDROGEN 1. 2.1523588701E-04 9.3004426922E-05 -4.3273028011E-05 -HYDROGEN 1. -8.6398615080E-06 -3.9287622806E-05 2.5935077654E-05 -HYDROGEN 1. 4.5946531229E-05 -2.6969728886E-05 -5.5056405921E-06 -HYDROGEN 1. -5.9914257322E-05 -1.2693730319E-04 4.0897987284E-04 -HYDROGEN 1. -3.4529541684E-05 -1.1427159066E-04 7.7559784655E-05 -HYDROGEN 1. -8.0578542671E-05 2.5828697584E-04 4.4161539510E-04 +CARBON 6. -5.5130156765E-04 -4.3068793687E-04 -2.3873949187E-04 +CARBON 6. -6.8071204279E-04 8.7731483859E-06 6.1792345818E-04 +CARBON 6. 1.8415454492E-04 1.1862697397E-04 -7.6820232088E-06 +CARBON 6. 1.1823293626E-04 8.5144045090E-05 -4.3027502909E-05 +CARBON 6. 3.3630700630E-04 2.5173451420E-04 -1.2572247410E-03 +CARBON 6. 8.6080956342E-06 -5.8844526209E-04 -8.4216070615E-04 +CARBON 6. -2.0799135936E-05 1.1543273468E-03 1.9229969712E-04 +OXYGEN 8. 8.5657098773E-05 -1.2562003016E-04 -2.3121146960E-05 +OXYGEN 8. 1.9598242370E-04 -1.2403143371E-04 5.7461739866E-04 +OXYGEN 8. -1.0619783091E-04 -2.9066508213E-04 3.0260894112E-05 +CARBON 6. 3.1354327340E-05 6.0199112895E-04 9.4073071944E-04 +CARBON 6. -3.4729648885E-04 7.4271240204E-04 1.7403802346E-06 +OXYGEN 8. 2.5285449363E-04 -1.6040353425E-03 -6.4507192735E-04 +HYDROGEN 1. 1.0618584724E-04 2.7893412004E-05 -1.8419751952E-04 +HYDROGEN 1. 3.0945010313E-04 1.2845697011E-04 -2.1658944646E-05 +HYDROGEN 1. 2.1523587932E-04 9.3004421876E-05 -4.3273027556E-05 +HYDROGEN 1. -8.6398624513E-06 -3.9287624088E-05 2.5935078084E-05 +HYDROGEN 1. 4.5946530082E-05 -2.6969727897E-05 -5.5056407042E-06 +HYDROGEN 1. -5.9914258438E-05 -1.2693730329E-04 4.0897986959E-04 +HYDROGEN 1. -3.4529543447E-05 -1.1427159041E-04 7.7559782778E-05 +HYDROGEN 1. -8.0578544905E-05 2.5828697480E-04 4.4161539212E-04 $END -------------------- DATA FROM NSERCH= 10 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0873233642 -0.2051098993 0.2850132937 - CARBON 6.0 0.7772195243 2.0626120884 -0.5942052226 - CARBON 6.0 2.8136028084 0.9344805318 -0.0036123364 - CARBON 6.0 2.1536890372 2.0726378086 -0.4446828725 - CARBON 6.0 -3.6190231929 0.9351149142 -0.1260870622 - CARBON 6.0 0.6995092104 -0.2368052754 0.1401782303 - CARBON 6.0 0.0585035774 0.9182152109 -0.3046832877 - OXYGEN 8.0 0.6398114536 -2.4970806165 0.8695677270 - OXYGEN 8.0 -1.9508541750 1.2221692698 1.5937744240 - OXYGEN 8.0 -1.3021914359 -1.5421922612 0.3563001345 - CARBON 6.0 0.0401917154 -1.5100300135 0.4898789449 - CARBON 6.0 -2.2474182347 1.0484644888 0.4386177406 - OXYGEN 8.0 -1.3074707228 0.9644269109 -0.5540460711 - HYDROGEN 1.0 -1.6711845509 -2.3847093746 0.6134642460 - HYDROGEN 1.0 2.5792135186 -1.0919349614 0.6281552562 - HYDROGEN 1.0 0.2488721347 2.9271291315 -0.9400022085 - HYDROGEN 1.0 3.8787006913 0.9348745034 0.1141631486 - HYDROGEN 1.0 2.7052972767 2.9639753197 -0.6710097579 - HYDROGEN 1.0 -3.7175624137 -0.0117823955 -0.6379196791 - HYDROGEN 1.0 -4.3436604631 1.0013934814 0.6696706441 - HYDROGEN 1.0 -3.7905411439 1.7278764451 -0.8419368673 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:02 2014 + CARBON 6.0 2.0873233642 -0.2051098993 0.2850132936 + CARBON 6.0 0.7772195244 2.0626120884 -0.5942052227 + CARBON 6.0 2.8136028085 0.9344805318 -0.0036123366 + CARBON 6.0 2.1536890372 2.0726378087 -0.4446828726 + CARBON 6.0 -3.6190231929 0.9351149141 -0.1260870624 + CARBON 6.0 0.6995092104 -0.2368052754 0.1401782304 + CARBON 6.0 0.0585035775 0.9182152110 -0.3046832877 + OXYGEN 8.0 0.6398114533 -2.4970806166 0.8695677271 + OXYGEN 8.0 -1.9508541752 1.2221692696 1.5937744241 + OXYGEN 8.0 -1.3021914359 -1.5421922610 0.3563001346 + CARBON 6.0 0.0401917154 -1.5100300135 0.4898789450 + CARBON 6.0 -2.2474182348 1.0484644887 0.4386177406 + OXYGEN 8.0 -1.3074707228 0.9644269111 -0.5540460710 + HYDROGEN 1.0 -1.6711845510 -2.3847093744 0.6134642461 + HYDROGEN 1.0 2.5792135187 -1.0919349614 0.6281552561 + HYDROGEN 1.0 0.2488721348 2.9271291315 -0.9400022085 + HYDROGEN 1.0 3.8787006914 0.9348745034 0.1141631483 + HYDROGEN 1.0 2.7052972768 2.9639753197 -0.6710097581 + HYDROGEN 1.0 -3.7175624135 -0.0117823956 -0.6379196793 + HYDROGEN 1.0 -4.3436604631 1.0013934811 0.6696706439 + HYDROGEN 1.0 -3.7905411438 1.7278764451 -0.8419368673 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:08:41 2014 C9H8O4 -E(RHF)= -644.6756433554, E(NUC)= 786.1620631042, 8 ITERS +E(RHF)= -644.6756433554, E(NUC)= 786.1620630965, 8 ITERS $VEC 1 1-3.96888120E-07-9.43772019E-05 2.02929589E-04 1.86413950E-04-4.06574153E-05 - 1 2-3.80348298E-03 5.50864291E-04-9.88401377E-04 4.06936801E-04-6.55355510E-06 - 1 3-5.65328709E-05 5.44260616E-05 3.69428666E-05-6.59116878E-06 8.64442225E-04 - 1 4-1.22555933E-03-2.63946020E-04-5.47323709E-05-2.44559354E-05-2.00542640E-04 - 1 5 1.28627190E-05-3.14539304E-05 1.26888815E-05 2.01849999E-03-1.11486124E-03 - 1 6-3.19747625E-04-3.09201168E-05 1.46954773E-06 2.18151810E-05-5.57574062E-05 - 1 7 1.78983055E-05-1.18969905E-05 3.10674288E-05-1.43790057E-04 5.58721182E-04 - 1 8-1.92835496E-04 2.74359585E-06 2.78831973E-05 1.02333969E-05-1.48448076E-05 - 1 9 1.53525201E-05-1.94146823E-05-9.83990882E-05 1.13005179E-04-4.80515356E-05 - 1 10 1.46659769E-05 8.80918166E-05-1.57024600E-04 1.76698803E-04-7.17472570E-05 - 1 11-1.07096187E-03 4.87944767E-03-4.36178533E-03 1.92641827E-03-2.29238644E-05 - 1 12-1.57434331E-04 1.62153360E-05-2.94166941E-05 6.03648129E-06 4.15951103E-03 + 1 2-3.80348298E-03 5.50864290E-04-9.88401377E-04 4.06936800E-04-6.55355510E-06 + 1 3-5.65328709E-05 5.44260616E-05 3.69428666E-05-6.59116879E-06 8.64442225E-04 + 1 4-1.22555933E-03-2.63946020E-04-5.47323708E-05-2.44559354E-05-2.00542640E-04 + 1 5 1.28627190E-05-3.14539303E-05 1.26888815E-05 2.01849999E-03-1.11486124E-03 + 1 6-3.19747625E-04-3.09201165E-05 1.46954773E-06 2.18151811E-05-5.57574062E-05 + 1 7 1.78983054E-05-1.18969905E-05 3.10674293E-05-1.43790057E-04 5.58721182E-04 + 1 8-1.92835496E-04 2.74359586E-06 2.78831973E-05 1.02333969E-05-1.48448076E-05 + 1 9 1.53525201E-05-1.94146822E-05-9.83990882E-05 1.13005179E-04-4.80515357E-05 + 1 10 1.46659769E-05 8.80918167E-05-1.57024600E-04 1.76698803E-04-7.17472570E-05 + 1 11-1.07096188E-03 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2.51103422E-04-2.06865605E-04-9.76961478E-05-8.87696725E-04-2.42142655E-05 - 1 23-2.44867585E-05-4.35806029E-06-1.44962738E-06-7.79825023E-05 1.89251273E-04 + 1 19 5.60328061E-05 1.28281457E-04-1.28474057E-04 4.18213602E-05-2.48394504E-05 + 1 20 3.10953014E-03-8.85864797E-03 3.57899031E-06-9.18899822E-04-2.25104964E-06 + 1 21-8.01658880E-05-2.39704513E-05 5.67155038E-05 2.22159077E-05 5.51659086E-04 + 1 22 2.51103423E-04-2.06865605E-04-9.76961476E-05-8.87696721E-04-2.42142654E-05 + 1 23-2.44867585E-05-4.35806029E-06-1.44962736E-06-7.79825022E-05 1.89251273E-04 1 24 3.71643988E-04-1.99327620E-04 5.03834921E-04 1.02937135E-03-4.53431773E-05 - 1 25 1.38837860E-05-8.16898372E-05-1.57364264E-04 1.76232992E-05 3.00284122E-04 - 1 26-5.30526450E-05-1.26535475E-04 4.71208472E-05-7.16249161E-05-5.70989077E-07 - 1 27 1.60895542E-05-4.66718125E-06-6.98918819E-05 + 1 25 1.38837865E-05-8.16898373E-05-1.57364264E-04 1.76232991E-05 3.00284122E-04 + 1 26-5.30526450E-05-1.26535475E-04 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7-8.76964981E-02-2.74905610E-01-2.76538649E-03 2.73004496E-02-7.12335953E-02 +46 8-2.27698202E-01 3.66179425E-04-1.10568117E-03-1.01364348E-04-1.39506164E-03 +46 9-2.76694501E-04-3.22638378E-03 2.16262148E-03 3.52458618E-03-1.95177547E-03 +46 10 9.89570816E-04-4.58942384E-04-3.18570141E-02 9.90144226E-02 3.11215475E-01 +46 11-1.20855528E-02-2.66342628E-02 8.75369024E-02 2.81297257E-01 2.61042789E-04 46 12-6.36260634E-04-4.11090712E-03 2.78363897E-02 7.82911640E-02 1.67727324E-03 -46 13-8.61813903E-03 7.34780553E-03 5.03519448E-02 6.51061850E-06-2.08074205E-04 -46 14 1.64008129E-02-5.40189139E-02-1.65734424E-01 9.27576494E-04 1.33545859E-02 -46 15-4.54093033E-02-1.39709374E-01 1.17821457E-03-3.39176311E-03-9.67825152E-03 -46 16 2.29591272E-02-1.23938141E-02-2.06009466E-03-5.84479466E-03 1.87054770E-02 -46 17-9.30525729E-03 1.89330205E-04-5.39100421E-04 1.86115991E-03-8.12482969E-03 -46 18-2.07833799E-02-5.62181289E-04 1.71882775E-03-6.19074229E-03-1.52581158E-02 -46 19-2.33594688E-04 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6.25750036E-02 1.86431079E-01 1.40648839E-03 47 3-1.81377565E-03 3.07983330E-02-7.11773893E-02-2.34999853E-01-1.64174981E-02 47 4 2.15040115E-02-4.87407020E-02-2.03943032E-01-1.73834177E-05 1.21514485E-03 -47 5-3.14426786E-02 9.31331067E-02 2.85903570E-01-6.35159041E-03-2.33138942E-02 +47 5-3.14426786E-02 9.31331067E-02 2.85903570E-01-6.35159040E-03-2.33138942E-02 47 6 7.85189419E-02 2.44076986E-01-5.45677979E-04 1.74578375E-03-9.35932379E-03 47 7 1.54470165E-02 5.11825464E-02 7.72429443E-03-7.25907527E-03 9.18628860E-03 47 8 4.36195745E-02 5.12639404E-04-1.01238663E-03-1.12358292E-02-4.41932286E-03 -47 9-7.34337091E-03 1.29517154E-02-9.20056126E-03-3.41562149E-03-9.07088591E-04 -47 10-7.98622057E-04 2.91930706E-03 5.95836127E-03-1.89931416E-02-6.95916803E-02 -47 11-4.59458539E-03 4.31944074E-04-3.00493102E-02-6.11356061E-02-2.15062292E-03 -47 12 7.89870972E-03 1.84946635E-02-9.41382036E-02-2.83667013E-01 4.72883953E-03 -47 13 5.15236011E-02-6.76909973E-02-2.11039948E-01-7.16849633E-05 3.08603024E-04 -47 14-2.93483180E-03 6.91690103E-03 1.92839894E-02 2.26398042E-04-2.41326991E-03 -47 15 6.33654237E-03 1.77743150E-02-1.81417229E-03 7.76312839E-03-1.98008896E-02 -47 16-1.58749254E-02 4.53109514E-02-1.29813802E-02-1.96648164E-02-1.50486776E-02 +47 9-7.34337092E-03 1.29517154E-02-9.20056126E-03-3.41562150E-03-9.07088599E-04 +47 10-7.98622058E-04 2.91930706E-03 5.95836126E-03-1.89931416E-02-6.95916803E-02 +47 11-4.59458537E-03 4.31944082E-04-3.00493102E-02-6.11356061E-02-2.15062292E-03 +47 12 7.89870972E-03 1.84946634E-02-9.41382036E-02-2.83667013E-01 4.72883952E-03 +47 13 5.15236011E-02-6.76909973E-02-2.11039948E-01-7.16849634E-05 3.08603024E-04 +47 14-2.93483180E-03 6.91690105E-03 1.92839894E-02 2.26398043E-04-2.41326991E-03 +47 15 6.33654238E-03 1.77743151E-02-1.81417229E-03 7.76312839E-03-1.98008897E-02 +47 16-1.58749255E-02 4.53109514E-02-1.29813803E-02-1.96648164E-02-1.50486777E-02 47 17 3.92893434E-02-8.69744457E-04 2.37945000E-03-2.60096451E-03 8.05556500E-03 47 18 9.87724897E-03 4.07584266E-03-1.72232700E-03 4.39096569E-03 8.28941931E-03 -47 19 3.90709406E-04-1.88577557E-04 5.85231217E-04-3.89918457E-03-7.34314744E-03 -47 20-8.62306786E-03-8.08403464E-04-2.07474931E-03 3.53368548E-03-1.17821013E-02 -47 21 3.20624172E-02 5.50688905E-02-5.71034691E-04-5.51411597E-02 2.79104742E-02 +47 19 3.90709406E-04-1.88577557E-04 5.85231216E-04-3.89918457E-03-7.34314744E-03 +47 20-8.62306785E-03-8.08403464E-04-2.07474931E-03 3.53368548E-03-1.17821013E-02 +47 21 3.20624172E-02 5.50688905E-02-5.71034677E-04-5.51411597E-02 2.79104742E-02 47 22 2.50450251E-02 3.35623863E-03 1.73393776E-02 1.39227313E-02-3.50497562E-02 47 23 2.44954575E-02 6.77967485E-02 1.38916955E-01-4.76753654E-02 1.87349271E-02 -47 24 6.46184205E-02 1.32870871E-01-2.10536988E-03-2.20136980E-03 6.31785390E-04 -47 25 6.68606063E-04-6.50770267E-05-7.60313174E-03 7.02542010E-04-3.41980454E-04 -47 26-1.56361150E-03-1.40099941E-03 4.43484935E-03-2.06044768E-03 2.45920063E-03 -47 27-6.08670276E-04 7.08429392E-04-1.47948835E-03 +47 24 6.46184205E-02 1.32870871E-01-2.10536988E-03-2.20136980E-03 6.31785391E-04 +47 25 6.68606065E-04-6.50770249E-05-7.60313174E-03 7.02542010E-04-3.41980452E-04 +47 26-1.56361150E-03-1.40099942E-03 4.43484936E-03-2.06044767E-03 2.45920063E-03 +47 27-6.08670279E-04 7.08429395E-04-1.47948834E-03 $END $GRAD E= -644.6756433554 GMAX= 0.0018678 GRMS= 0.0004594 -CARBON 6. -4.1737937453E-04 -2.9210358890E-04 -6.3356035508E-05 -CARBON 6. -5.3890419223E-04 -6.3218311647E-05 5.0592872275E-04 -CARBON 6. 1.4330175660E-04 2.6939550406E-04 -3.9538072579E-06 -CARBON 6. 2.1121693366E-04 -3.2364985174E-05 -5.6478068667E-05 -CARBON 6. 6.4638748302E-04 2.4567435670E-04 -1.8678178440E-03 -CARBON 6. 6.8025959679E-05 -6.1979452901E-04 -9.5142917446E-04 -CARBON 6. -1.7453989695E-04 8.9954226235E-04 2.1752128475E-04 -OXYGEN 8. -3.4837956462E-04 2.3464001775E-04 -4.7290272465E-04 -OXYGEN 8. 1.0405276439E-04 6.7023536961E-05 1.5049283755E-04 -OXYGEN 8. 4.6543755511E-04 7.8685234492E-05 -2.1842973106E-04 -CARBON 6. -1.1341410953E-05 3.7352629880E-04 1.5335454117E-03 -CARBON 6. -1.6014504649E-04 -9.9357379982E-06 2.9295742711E-04 -OXYGEN 8. 2.3058280237E-04 -9.7728465466E-04 -4.9890714917E-04 -HYDROGEN 1. -1.5792012062E-04 -3.2907144497E-04 3.5498024948E-05 -HYDROGEN 1. 2.2504296826E-04 9.6068582445E-05 -7.7004930144E-05 -HYDROGEN 1. 1.4483205983E-04 9.0052936487E-05 2.2718037710E-06 -HYDROGEN 1. 1.7541753651E-05 -6.6566617319E-05 -2.7743063400E-05 -HYDROGEN 1. 2.0516182144E-05 9.1558680755E-06 1.8222514901E-05 -HYDROGEN 1. -1.8633727334E-04 -3.0231529016E-04 7.1455211613E-04 -HYDROGEN 1. -7.2794515745E-05 -1.2684951443E-04 7.8472957605E-05 -HYDROGEN 1. -2.0919683014E-04 4.5574006612E-04 6.8855942575E-04 +CARBON 6. -4.1737936612E-04 -2.9210358778E-04 -6.3356032221E-05 +CARBON 6. -5.3890419433E-04 -6.3218309515E-05 5.0592872172E-04 +CARBON 6. 1.4330175832E-04 2.6939551134E-04 -3.9538099048E-06 +CARBON 6. 2.1121693463E-04 -3.2364983537E-05 -5.6478069389E-05 +CARBON 6. 6.4638748374E-04 2.4567435861E-04 -1.8678178400E-03 +CARBON 6. 6.8025953474E-05 -6.1979451427E-04 -9.5142918311E-04 +CARBON 6. -1.7453987389E-04 8.9954226201E-04 2.1752128180E-04 +OXYGEN 8. -3.4837958991E-04 2.3463995080E-04 -4.7290270684E-04 +OXYGEN 8. 1.0405274802E-04 6.7023548272E-05 1.5049285830E-04 +OXYGEN 8. 4.6543762273E-04 7.8685262264E-05 -2.1842973411E-04 +CARBON 6. -1.1341422956E-05 3.7352633771E-04 1.5335454054E-03 +CARBON 6. -1.6014505895E-04 -9.9357426598E-06 2.9295742419E-04 +OXYGEN 8. 2.3058281918E-04 -9.7728464390E-04 -4.9890716913E-04 +HYDROGEN 1. -1.5792014694E-04 -3.2907148778E-04 3.5498038236E-05 +HYDROGEN 1. 2.2504296549E-04 9.6068587946E-05 -7.7004933010E-05 +HYDROGEN 1. 1.4483205814E-04 9.0052941141E-05 2.2718023798E-06 +HYDROGEN 1. 1.7541756420E-05 -6.6566616198E-05 -2.7743064136E-05 +HYDROGEN 1. 2.0516181728E-05 9.1558703470E-06 1.8222514339E-05 +HYDROGEN 1. -1.8633727193E-04 -3.0231529059E-04 7.1455211750E-04 +HYDROGEN 1. -7.2794519187E-05 -1.2684951449E-04 7.8472959504E-05 +HYDROGEN 1. -2.0919682898E-04 4.5574006678E-04 6.8855942674E-04 $END -------------------- DATA FROM NSERCH= 11 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0867226720 -0.2051333822 0.2870690282 - CARBON 6.0 0.7806127915 2.0631682137 -0.5962949710 - CARBON 6.0 2.8148440399 0.9326685923 -0.0029723817 - CARBON 6.0 2.1568353292 2.0711131753 -0.4464638822 - CARBON 6.0 -3.6178009716 0.9214307924 -0.1245197634 - CARBON 6.0 0.6988807541 -0.2348665589 0.1412959294 - CARBON 6.0 0.0595761056 0.9205607672 -0.3046378698 - OXYGEN 8.0 0.6365949784 -2.4969147821 0.8662916761 - OXYGEN 8.0 -1.9515906459 1.2227204084 1.5939343152 + CARBON 6.0 2.0867226720 -0.2051333822 0.2870690281 + CARBON 6.0 0.7806127915 2.0631682138 -0.5962949710 + CARBON 6.0 2.8148440399 0.9326685922 -0.0029723818 + CARBON 6.0 2.1568353292 2.0711131753 -0.4464638823 + CARBON 6.0 -3.6178009715 0.9214307926 -0.1245197635 + CARBON 6.0 0.6988807540 -0.2348665588 0.1412959294 + CARBON 6.0 0.0595761056 0.9205607673 -0.3046378698 + OXYGEN 8.0 0.6365949784 -2.4969147819 0.8662916762 + OXYGEN 8.0 -1.9515906458 1.2227204079 1.5939343152 OXYGEN 8.0 -1.3050221721 -1.5361124193 0.3573538947 - CARBON 6.0 0.0378322728 -1.5077295535 0.4893194927 - CARBON 6.0 -2.2467729356 1.0455173179 0.4391882905 - OXYGEN 8.0 -1.3063494912 0.9702523572 -0.5534504304 - HYDROGEN 1.0 -1.6761514742 -2.3767747398 0.6158697583 - HYDROGEN 1.0 2.5757734785 -1.0932824484 0.6309166308 - HYDROGEN 1.0 0.2527613136 2.9277463560 -0.9427243749 - HYDROGEN 1.0 3.8799430499 0.9316100117 0.1147091930 - HYDROGEN 1.0 2.7097322719 2.9613494423 -0.6739544763 - HYDROGEN 1.0 -3.7098883180 -0.0265519814 -0.6355900260 - HYDROGEN 1.0 -4.3423963541 0.9835785986 0.6715370970 - HYDROGEN 1.0 -3.7956942030 1.7118311052 -0.8415518880 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:18 2014 + CARBON 6.0 0.0378322727 -1.5077295534 0.4893194928 + CARBON 6.0 -2.2467729355 1.0455173178 0.4391882905 + OXYGEN 8.0 -1.3063494912 0.9702523573 -0.5534504304 + HYDROGEN 1.0 -1.6761514743 -2.3767747397 0.6158697584 + HYDROGEN 1.0 2.5757734785 -1.0932824484 0.6309166307 + HYDROGEN 1.0 0.2527613137 2.9277463561 -0.9427243749 + HYDROGEN 1.0 3.8799430499 0.9316100116 0.1147091928 + HYDROGEN 1.0 2.7097322720 2.9613494423 -0.6739544763 + HYDROGEN 1.0 -3.7098883180 -0.0265519811 -0.6355900264 + HYDROGEN 1.0 -4.3423963541 0.9835785986 0.6715370968 + HYDROGEN 1.0 -3.7956942029 1.7118311056 -0.8415518878 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:08:55 2014 C9H8O4 -E(RHF)= -644.6756612238, E(NUC)= 786.3104581322, 8 ITERS +E(RHF)= -644.6756612238, E(NUC)= 786.3104581409, 8 ITERS $VEC - 1 1-4.11870109E-07-9.43374595E-05 2.02931657E-04 1.85958450E-04-3.99740213E-05 - 1 2-3.79922173E-03 5.46380712E-04-9.89525435E-04 4.08721828E-04-6.56887068E-06 + 1 1-4.11870108E-07-9.43374595E-05 2.02931657E-04 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23-8.18313188E-03-2.86321924E-02-3.14939304E-02 1.73458286E-02-7.10385452E-03 -46 24-2.48052754E-02-2.93047209E-02 6.33521289E-04 3.25439669E-04-2.50758956E-04 -46 25 2.66542522E-05-6.03142783E-05 4.54780191E-04-2.17247510E-04 1.70346951E-04 -46 26 1.13852406E-03 1.03235582E-03 1.40671908E-03 5.84889335E-03-8.36705152E-04 -46 27 1.27569810E-03-1.22900681E-03-2.82309644E-03 -47 1 1.21039728E-04 7.16680997E-04-2.50384417E-02 7.16128626E-02 2.21654997E-01 -47 2 4.46144630E-03-2.15078919E-02 6.25908338E-02 1.86340345E-01 1.43292686E-03 +46 24-2.48052754E-02-2.93047209E-02 6.33521286E-04 3.25439667E-04-2.50758954E-04 +46 25 2.66542547E-05-6.03142761E-05 4.54780193E-04-2.17247508E-04 1.70346954E-04 +46 26 1.13852406E-03 1.03235582E-03 1.40671908E-03 5.84889336E-03-8.36705154E-04 +46 27 1.27569810E-03-1.22900681E-03-2.82309643E-03 +47 1 1.21039730E-04 7.16680993E-04-2.50384417E-02 7.16128626E-02 2.21654997E-01 +47 2 4.46144628E-03-2.15078919E-02 6.25908338E-02 1.86340345E-01 1.43292686E-03 47 3-1.86929776E-03 3.08903946E-02-7.12819464E-02-2.34784865E-01-1.68612371E-02 -47 4 2.13341200E-02-4.88459168E-02-2.03813401E-01-3.28616311E-05 1.24127099E-03 +47 4 2.13341200E-02-4.88459168E-02-2.03813401E-01-3.28616308E-05 1.24127099E-03 47 5-3.12999156E-02 9.38492482E-02 2.85703054E-01-6.17586777E-03-2.32123552E-02 -47 6 7.90379606E-02 2.43942307E-01-5.69333694E-04 1.78866954E-03-9.50351842E-03 -47 7 1.54345789E-02 5.10989023E-02 8.07594621E-03-7.47513353E-03 9.16318169E-03 +47 6 7.90379606E-02 2.43942307E-01-5.69333693E-04 1.78866954E-03-9.50351841E-03 +47 7 1.54345789E-02 5.10989023E-02 8.07594620E-03-7.47513352E-03 9.16318168E-03 47 8 4.35351191E-02 4.75184844E-04-9.30497643E-04-1.08869667E-02-4.46131039E-03 -47 9-7.32765459E-03 1.30983967E-02-8.96233896E-03-3.49505473E-03-8.84805565E-04 -47 10-8.16873469E-04 2.92936358E-03 6.04364671E-03-1.88843874E-02-7.01753554E-02 -47 11-4.32755390E-03 6.29868215E-04-2.99360656E-02-6.17109232E-02-2.12292437E-03 -47 12 7.80657579E-03 1.80407235E-02-9.47704131E-02-2.83364007E-01 4.74549086E-03 -47 13 5.11991093E-02-6.79514797E-02-2.10910648E-01-8.05851925E-05 3.35940740E-04 -47 14-2.67332625E-03 7.16756736E-03 1.95687098E-02 2.50441685E-04-2.18111413E-03 -47 15 6.53607666E-03 1.80220357E-02-1.78128365E-03 7.69848479E-03-1.96644985E-02 +47 9-7.32765459E-03 1.30983967E-02-8.96233896E-03-3.49505474E-03-8.84805564E-04 +47 10-8.16873471E-04 2.92936358E-03 6.04364670E-03-1.88843874E-02-7.01753554E-02 +47 11-4.32755388E-03 6.29868217E-04-2.99360656E-02-6.17109232E-02-2.12292437E-03 +47 12 7.80657578E-03 1.80407235E-02-9.47704131E-02-2.83364007E-01 4.74549085E-03 +47 13 5.11991093E-02-6.79514797E-02-2.10910648E-01-8.05851923E-05 3.35940740E-04 +47 14-2.67332625E-03 7.16756736E-03 1.95687098E-02 2.50441684E-04-2.18111413E-03 +47 15 6.53607665E-03 1.80220357E-02-1.78128365E-03 7.69848479E-03-1.96644985E-02 47 16-1.70905283E-02 4.56401393E-02-1.32833832E-02-1.94903679E-02-1.60613116E-02 -47 17 3.96019750E-02-8.88179138E-04 2.42623083E-03-2.43721007E-03 8.06102413E-03 -47 18 9.82933686E-03 4.14397740E-03-1.63864303E-03 4.40824204E-03 8.25480527E-03 -47 19 4.25135464E-04-2.93309779E-04 4.88652043E-04-4.08753020E-03-7.36359130E-03 -47 20-8.64673745E-03-8.66223733E-04-2.09373966E-03 3.55556112E-03-1.17464657E-02 -47 21 3.19280897E-02 5.46732837E-02-3.26747561E-04-5.49760142E-02 2.80487360E-02 +47 17 3.96019750E-02-8.88179137E-04 2.42623083E-03-2.43721007E-03 8.06102412E-03 +47 18 9.82933685E-03 4.14397740E-03-1.63864304E-03 4.40824203E-03 8.25480527E-03 +47 19 4.25135463E-04-2.93309776E-04 4.88652045E-04-4.08753020E-03-7.36359130E-03 +47 20-8.64673744E-03-8.66223730E-04-2.09373965E-03 3.55556112E-03-1.17464657E-02 +47 21 3.19280897E-02 5.46732837E-02-3.26747539E-04-5.49760142E-02 2.80487360E-02 47 22 2.49107952E-02 3.42220351E-03 1.75889518E-02 1.38650663E-02-3.49018395E-02 47 23 2.47446468E-02 6.91796744E-02 1.39116710E-01-4.74286283E-02 1.89034934E-02 -47 24 6.58682086E-02 1.33046854E-01-2.14804450E-03-2.26337305E-03 6.68273991E-04 -47 25 7.27632738E-04-1.00818900E-04-7.57659942E-03 7.24220616E-04-3.08238676E-04 +47 24 6.58682086E-02 1.33046854E-01-2.14804450E-03-2.26337304E-03 6.68273992E-04 +47 25 7.27632738E-04-1.00818896E-04-7.57659941E-03 7.24220615E-04-3.08238675E-04 47 26-1.69249006E-03-1.54646227E-03 4.42263000E-03-2.13089197E-03 2.31136706E-03 -47 27-7.95739883E-04 7.54814657E-04-1.37972441E-03 +47 27-7.95739881E-04 7.54814652E-04-1.37972441E-03 $END $GRAD E= -644.6756612238 GMAX= 0.0015948 GRMS= 0.0003866 -CARBON 6. -2.0848738813E-04 -9.6098526993E-05 5.0923395887E-05 -CARBON 6. -2.0515242312E-04 3.7661976763E-06 3.5467465467E-04 -CARBON 6. 2.7674121199E-05 2.1441626779E-04 2.6960717127E-05 -CARBON 6. 1.3902819871E-04 -9.4959782259E-05 -6.7025741995E-05 -CARBON 6. 6.4471366227E-04 1.9724115632E-04 -1.5948153795E-03 -CARBON 6. 1.7792459502E-04 -4.1948333533E-04 -9.1220012843E-04 -CARBON 6. -2.5503441119E-04 5.3826688757E-04 2.5410540994E-04 -OXYGEN 8. 3.3925486520E-04 -4.2227823826E-04 -2.2165403092E-04 -OXYGEN 8. -4.0744203675E-05 1.4668188873E-04 -3.0558137581E-04 -OXYGEN 8. -9.0934254205E-06 -4.3900971533E-05 -2.5785149774E-04 -CARBON 6. -4.5943532913E-04 6.4915482894E-04 1.2847209036E-03 -CARBON 6. 1.1697439632E-04 -3.3462142081E-04 4.3802921676E-04 -OXYGEN 8. 1.0075409380E-04 -4.8875274341E-04 -2.4758000497E-04 -HYDROGEN 1. 5.2092032698E-05 1.2758995455E-04 -1.6721085127E-05 -HYDROGEN 1. 6.1552949661E-05 -1.8416286096E-05 -8.4773471119E-05 -HYDROGEN 1. 2.5420228265E-05 4.7263769723E-05 3.5421266231E-05 -HYDROGEN 1. 1.5336783534E-05 -6.6822791540E-05 -6.9201230725E-05 -HYDROGEN 1. -2.1854974771E-05 3.3347156492E-05 3.4004518569E-05 -HYDROGEN 1. -2.0745892035E-04 -2.9376775737E-04 6.3361276481E-04 -HYDROGEN 1. -5.3742800387E-05 -1.1173612608E-04 5.2768994694E-05 -HYDROGEN 1. -2.3972205384E-04 4.3310988017E-04 6.1218210074E-04 +CARBON 6. -2.0848739969E-04 -9.6098528281E-05 5.0923391451E-05 +CARBON 6. -2.0515243750E-04 3.7662006772E-06 3.5467465752E-04 +CARBON 6. 2.7674122571E-05 2.1441627235E-04 2.6960715990E-05 +CARBON 6. 1.3902819990E-04 -9.4959782705E-05 -6.7025743592E-05 +CARBON 6. 6.4471366776E-04 1.9724115639E-04 -1.5948153868E-03 +CARBON 6. 1.7792459056E-04 -4.1948334957E-04 -9.1220012806E-04 +CARBON 6. -2.5503441880E-04 5.3826689078E-04 2.5410541995E-04 +OXYGEN 8. 3.3925485800E-04 -4.2227820185E-04 -2.2165404212E-04 +OXYGEN 8. -4.0744176863E-05 1.4668187975E-04 -3.0558136056E-04 +OXYGEN 8. -9.0934465985E-06 -4.3901001967E-05 -2.5785148625E-04 +CARBON 6. -4.5943530611E-04 6.4915480590E-04 1.2847209209E-03 +CARBON 6. 1.1697439366E-04 -3.3462142088E-04 4.3802921380E-04 +OXYGEN 8. 1.0075409106E-04 -4.8875273999E-04 -2.4758001247E-04 +HYDROGEN 1. 5.2092044336E-05 1.2758997479E-04 -1.6721092769E-05 +HYDROGEN 1. 6.1552958715E-05 -1.8416285632E-05 -8.4773470192E-05 +HYDROGEN 1. 2.5420233161E-05 4.7263769732E-05 3.5421266387E-05 +HYDROGEN 1. 1.5336784526E-05 -6.6822791200E-05 -6.9201230361E-05 +HYDROGEN 1. -2.1854972323E-05 3.3347155166E-05 3.4004518608E-05 +HYDROGEN 1. -2.0745891948E-04 -2.9376775681E-04 6.3361276337E-04 +HYDROGEN 1. -5.3742797977E-05 -1.1173612632E-04 5.2768995651E-05 +HYDROGEN 1. -2.3972205206E-04 4.3310987887E-04 6.1218209994E-04 $END -------------------- DATA FROM NSERCH= 12 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0864770885 -0.2046973929 0.2901120471 - CARBON 6.0 0.7840254557 2.0631623407 -0.5994651972 - CARBON 6.0 2.8161191726 0.9313626352 -0.0013598804 - CARBON 6.0 2.1598367997 2.0696126408 -0.4485737607 - CARBON 6.0 -3.6167905312 0.9076344860 -0.1217138635 - CARBON 6.0 0.6984784477 -0.2330722060 0.1425355911 - CARBON 6.0 0.0607424650 0.9222722860 -0.3049405734 - OXYGEN 8.0 0.6324364329 -2.4964253110 0.8633183992 - OXYGEN 8.0 -1.9523512990 1.2254446105 1.5948121690 - OXYGEN 8.0 -1.3071127858 -1.5317111799 0.3564523495 - CARBON 6.0 0.0358642853 -1.5060788282 0.4873206542 - CARBON 6.0 -2.2463371398 1.0437711954 0.4404623514 - OXYGEN 8.0 -1.3055374393 0.9753921805 -0.5524187387 - HYDROGEN 1.0 -1.6802731916 -2.3713435249 0.6162509950 - HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038648 - HYDROGEN 1.0 0.2563292644 2.9272980148 -0.9472265807 - HYDROGEN 1.0 3.8811372606 0.9296597607 0.1170521653 - HYDROGEN 1.0 2.7140098180 2.9586864055 -0.6775176421 - HYDROGEN 1.0 -3.7006898596 -0.0412251643 -0.6327460313 - HYDROGEN 1.0 -4.3421410936 0.9666328051 0.6736352164 - HYDROGEN 1.0 -3.7999717291 1.6932524205 -0.8429486654 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:35 2014 + CARBON 6.0 2.0864770886 -0.2046973930 0.2901120471 + CARBON 6.0 0.7840254559 2.0631623407 -0.5994651973 + CARBON 6.0 2.8161191728 0.9313626351 -0.0013598804 + CARBON 6.0 2.1598367999 2.0696126407 -0.4485737608 + CARBON 6.0 -3.6167905312 0.9076344855 -0.1217138635 + CARBON 6.0 0.6984784477 -0.2330722059 0.1425355912 + CARBON 6.0 0.0607424651 0.9222722861 -0.3049405734 + OXYGEN 8.0 0.6324364328 -2.4964253109 0.8633183992 + OXYGEN 8.0 -1.9523512992 1.2254446104 1.5948121692 + OXYGEN 8.0 -1.3071127859 -1.5317111796 0.3564523493 + CARBON 6.0 0.0358642853 -1.5060788281 0.4873206542 + CARBON 6.0 -2.2463371398 1.0437711953 0.4404623515 + OXYGEN 8.0 -1.3055374393 0.9753921806 -0.5524187385 + HYDROGEN 1.0 -1.6802731919 -2.3713435245 0.6162509949 + HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038649 + HYDROGEN 1.0 0.2563292646 2.9272980148 -0.9472265809 + HYDROGEN 1.0 3.8811372607 0.9296597605 0.1170521652 + HYDROGEN 1.0 2.7140098182 2.9586864054 -0.6775176424 + HYDROGEN 1.0 -3.7006898593 -0.0412251648 -0.6327460313 + HYDROGEN 1.0 -4.3421410936 0.9666328045 0.6736352163 + HYDROGEN 1.0 -3.7999717292 1.6932524199 -0.8429486654 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:09 2014 C9H8O4 -E(RHF)= -644.6756781001, E(NUC)= 786.4043057169, 8 ITERS +E(RHF)= -644.6756781001, E(NUC)= 786.4043057191, 8 ITERS $VEC - 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1.3101187611E-04 -CARBON 6. -8.8830052324E-05 6.4961480249E-05 7.2903083807E-05 -CARBON 6. 4.6220350161E-05 -1.1182980945E-04 -6.8549371352E-05 -CARBON 6. 3.4169675698E-04 8.7740077235E-05 -6.0552121411E-04 -CARBON 6. 1.6407638481E-04 -1.4845455931E-04 -6.9496706099E-04 -CARBON 6. -1.7422846431E-04 -7.8318895076E-06 2.8731228831E-04 -OXYGEN 8. -1.1681990101E-04 1.2331036775E-04 -2.8588424274E-04 -OXYGEN 8. -1.4294796430E-04 2.3420656284E-04 -3.4139386434E-04 -OXYGEN 8. 2.8549813280E-04 1.3030578653E-04 -2.2886299386E-04 -CARBON 6. -2.1433472794E-04 -3.7960619592E-07 8.5929656221E-04 -CARBON 6. 2.0296014670E-04 -4.6887753405E-04 1.9885415425E-04 -OXYGEN 8. -6.2487515234E-05 -7.4326320192E-05 -7.3604151949E-05 -HYDROGEN 1. -9.7849597553E-05 -6.0396029319E-05 1.2005736252E-04 -HYDROGEN 1. -1.4733472241E-04 -1.1130475021E-04 -8.6313482914E-05 -HYDROGEN 1. -1.1487849669E-04 -2.1414391784E-05 6.6282039923E-05 -HYDROGEN 1. 2.0855669433E-05 -3.4762650782E-05 -1.1184680933E-04 -HYDROGEN 1. -4.2140430531E-05 5.4541753854E-05 5.2353053222E-05 -HYDROGEN 1. -1.3426612266E-04 -1.3054802573E-04 2.4157080735E-04 -HYDROGEN 1. -3.3249578037E-05 -7.1006827715E-05 2.1830876283E-05 -HYDROGEN 1. -1.6810027382E-04 2.2584226973E-04 2.8404418013E-04 +CARBON 6. 2.3157929940E-04 1.8996808605E-04 1.6142690791E-04 +CARBON 6. 2.4458111851E-04 1.3025599052E-04 1.3101187122E-04 +CARBON 6. -8.8830049931E-05 6.4961477905E-05 7.2903085862E-05 +CARBON 6. 4.6220342274E-05 -1.1182980819E-04 -6.8549372205E-05 +CARBON 6. 3.4169676083E-04 8.7740075496E-05 -6.0552120915E-04 +CARBON 6. 1.6407638498E-04 -1.4845455344E-04 -6.9496705942E-04 +CARBON 6. -1.7422844829E-04 -7.8318942456E-06 2.8731227991E-04 +OXYGEN 8. -1.1681985884E-04 1.2331036253E-04 -2.8588423304E-04 +OXYGEN 8. -1.4294798066E-04 2.3420656370E-04 -3.4139389088E-04 +OXYGEN 8. 2.8549809827E-04 1.3030581770E-04 -2.2886301357E-04 +CARBON 6. -2.1433473484E-04 -3.7958206174E-07 8.5929654945E-04 +CARBON 6. 2.0296014839E-04 -4.6887753727E-04 1.9885417790E-04 +OXYGEN 8. -6.2487517359E-05 -7.4326324495E-05 -7.3604135338E-05 +HYDROGEN 1. -9.7849601065E-05 -6.0396035409E-05 1.2005736720E-04 +HYDROGEN 1. -1.4733472302E-04 -1.1130474929E-04 -8.6313483580E-05 +HYDROGEN 1. -1.1487849724E-04 -2.1414393532E-05 6.6282040936E-05 +HYDROGEN 1. 2.0855667292E-05 -3.4762651767E-05 -1.1184681082E-04 +HYDROGEN 1. -4.2140431281E-05 5.4541752912E-05 5.2353054398E-05 +HYDROGEN 1. -1.3426612336E-04 -1.3054802680E-04 2.4157080957E-04 +HYDROGEN 1. -3.3249576356E-05 -7.1006827662E-05 2.1830874687E-05 +HYDROGEN 1. -1.6810027450E-04 2.2584227028E-04 2.8404418230E-04 $END -------------------- DATA FROM NSERCH= 13 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0857640174 -0.2042323473 0.2922855053 - CARBON 6.0 0.7841089610 2.0624483726 -0.6014179539 - CARBON 6.0 2.8155116890 0.9315128115 0.0005372015 - CARBON 6.0 2.1596354487 2.0691326235 -0.4491601103 - CARBON 6.0 -3.6166069050 0.9058903962 -0.1197862675 + CARBON 6.0 2.0857640175 -0.2042323473 0.2922855051 + CARBON 6.0 0.7841089610 2.0624483726 -0.6014179538 + CARBON 6.0 2.8155116891 0.9315128115 0.0005372012 + CARBON 6.0 2.1596354488 2.0691326235 -0.4491601104 + CARBON 6.0 -3.6166069051 0.9058903964 -0.1197862677 CARBON 6.0 0.6978453785 -0.2329830472 0.1431204760 - CARBON 6.0 0.0605054976 0.9220320864 -0.3055243342 - OXYGEN 8.0 0.6331043964 -2.4966741776 0.8633105390 - OXYGEN 8.0 -1.9513343653 1.2287818801 1.5953315893 - OXYGEN 8.0 -1.3071879109 -1.5336141327 0.3536008328 - CARBON 6.0 0.0359274783 -1.5069458238 0.4856193272 - CARBON 6.0 -2.2461167446 1.0453298659 0.4414040062 - OXYGEN 8.0 -1.3059070104 0.9762067921 -0.5521471811 - HYDROGEN 1.0 -1.6795588061 -2.3734601105 0.6130287904 - HYDROGEN 1.0 2.5716010921 -1.0930714389 0.6388665821 - HYDROGEN 1.0 0.2566441110 2.9261775000 -0.9504844662 - HYDROGEN 1.0 3.8803670919 0.9303352083 0.1203451181 - HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032487 - HYDROGEN 1.0 -3.6976760730 -0.0432895852 -0.6307945709 - HYDROGEN 1.0 -4.3425657473 0.9655149674 0.6747246344 - HYDROGEN 1.0 -3.7998433327 1.6885189268 -0.8444067049 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:04:48 2014 + CARBON 6.0 0.0605054977 0.9220320865 -0.3055243341 + OXYGEN 8.0 0.6331043964 -2.4966741776 0.8633105391 + OXYGEN 8.0 -1.9513343656 1.2287818798 1.5953315894 + OXYGEN 8.0 -1.3071879108 -1.5336141327 0.3536008330 + CARBON 6.0 0.0359274783 -1.5069458238 0.4856193273 + CARBON 6.0 -2.2461167447 1.0453298659 0.4414040062 + OXYGEN 8.0 -1.3059070104 0.9762067922 -0.5521471810 + HYDROGEN 1.0 -1.6795588060 -2.3734601104 0.6130287906 + HYDROGEN 1.0 2.5716010922 -1.0930714389 0.6388665819 + HYDROGEN 1.0 0.2566441111 2.9261775001 -0.9504844660 + HYDROGEN 1.0 3.8803670921 0.9303352082 0.1203451177 + HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032489 + HYDROGEN 1.0 -3.6976760731 -0.0432895849 -0.6307945714 + HYDROGEN 1.0 -4.3425657475 0.9655149675 0.6747246340 + HYDROGEN 1.0 -3.7998433326 1.6885189272 -0.8444067050 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:20 2014 C9H8O4 -E(RHF)= -644.6756844748, E(NUC)= 786.3453350596, 6 ITERS +E(RHF)= -644.6756844748, E(NUC)= 786.3453350474, 6 ITERS $VEC - 1 1-3.81538609E-07-9.40464626E-05 2.02992684E-04 1.86165928E-04-3.79127860E-05 - 1 2-3.79869384E-03 5.42773470E-04-9.89883443E-04 4.09090225E-04-6.56447070E-06 - 1 3-5.67022823E-05 5.44226134E-05 3.66957046E-05-6.61249502E-06 8.66740289E-04 - 1 4-1.22929405E-03-2.62639245E-04-5.92025727E-05-2.44027495E-05-2.00073687E-04 + 1 1-3.81538610E-07-9.40464627E-05 2.02992684E-04 1.86165928E-04-3.79127861E-05 + 1 2-3.79869383E-03 5.42773470E-04-9.89883443E-04 4.09090224E-04-6.56447070E-06 + 1 3-5.67022823E-05 5.44226134E-05 3.66957046E-05-6.61249503E-06 8.66740289E-04 + 1 4-1.22929406E-03-2.62639244E-04-5.92025726E-05-2.44027495E-05-2.00073687E-04 1 5 1.26922721E-05-3.16558379E-05 1.18211558E-05 2.01904016E-03-1.11433380E-03 - 1 6-3.17648543E-04-2.74834358E-05 1.49879465E-06 2.21570467E-05-5.57734879E-05 - 1 7 1.77525475E-05-1.21964022E-05 3.50281237E-05-1.41550610E-04 5.58284130E-04 - 1 8-1.96534399E-04 3.34570369E-06 3.25100742E-05 8.67277503E-06-1.55068608E-05 - 1 9 1.58011614E-05-5.34526470E-05-1.14016011E-04 1.18806810E-04-5.77470762E-05 - 1 10 1.49215270E-05 8.94932925E-05-1.56172713E-04 1.77630905E-04-7.03941567E-05 - 1 11-1.10776353E-03 4.86885020E-03-4.37134235E-03 1.91705505E-03-2.29564291E-05 - 1 12-1.58563428E-04 1.67945135E-05-3.02370866E-05 3.22822965E-06 4.16231196E-03 + 1 6-3.17648543E-04-2.74834355E-05 1.49879465E-06 2.21570467E-05-5.57734879E-05 + 1 7 1.77525475E-05-1.21964021E-05 3.50281240E-05-1.41550610E-04 5.58284130E-04 + 1 8-1.96534399E-04 3.34570368E-06 3.25100741E-05 8.67277505E-06-1.55068608E-05 + 1 9 1.58011614E-05-5.34526464E-05-1.14016010E-04 1.18806810E-04-5.77470761E-05 + 1 10 1.49215270E-05 8.94932926E-05-1.56172713E-04 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2.10891182E-03 +47 27-1.04490568E-03 8.30808006E-04-1.34626910E-03 $END $GRAD E= -644.6756844748 GMAX= 0.0004813 GRMS= 0.0001431 -CARBON 6. 2.6045482414E-04 2.3484900611E-04 1.7120555956E-04 -CARBON 6. 2.7888253998E-04 1.3327026569E-04 1.5728782114E-05 -CARBON 6. -1.0665451737E-04 -6.4801248511E-05 1.0002575863E-04 -CARBON 6. -6.6978213041E-05 -6.2258930579E-05 -7.0107502265E-05 -CARBON 6. 5.5072061926E-05 1.2993133426E-06 4.3012852772E-05 -CARBON 6. 7.1529981446E-05 -6.2016557325E-06 -4.8133704708E-04 -CARBON 6. -8.9936543935E-05 -1.6674457078E-04 2.8935621906E-04 -OXYGEN 8. 2.3653957726E-04 -2.4771135254E-04 4.8510683970E-05 -OXYGEN 8. -9.8166329185E-05 2.4640054609E-04 -2.2236510016E-04 -OXYGEN 8. -1.1573042819E-04 -6.1641755041E-05 -1.3013767797E-04 -CARBON 6. -2.1707021741E-04 1.7184564704E-04 2.2274942844E-04 -CARBON 6. 1.6062253927E-04 -3.0182876338E-04 4.6565195223E-05 -OXYGEN 8. -5.1755929729E-05 5.1704554140E-05 -4.3816878984E-05 -HYDROGEN 1. 2.8343321350E-05 1.5471681948E-04 7.4746130262E-05 -HYDROGEN 1. -1.3446641108E-04 -1.0661503869E-04 -6.7851843856E-05 -HYDROGEN 1. -1.0483387215E-04 -2.5021311185E-05 6.5795229045E-05 -HYDROGEN 1. 1.5678383914E-05 -1.3304725873E-05 -1.1474957844E-04 -HYDROGEN 1. -3.0813498474E-05 3.4686714432E-05 6.3914855157E-05 -HYDROGEN 1. -3.1998431279E-05 1.5820899839E-05 -5.7189259101E-05 -HYDROGEN 1. 5.7402438376E-06 -4.2377443460E-05 2.4192896605E-06 -HYDROGEN 1. -6.4459084221E-05 5.3913038673E-05 4.3524899999E-05 +CARBON 6. 2.6045482563E-04 2.3484900434E-04 1.7120555803E-04 +CARBON 6. 2.7888253642E-04 1.3327027422E-04 1.5728783484E-05 +CARBON 6. -1.0665451515E-04 -6.4801241970E-05 1.0002575699E-04 +CARBON 6. -6.6978209396E-05 -6.2258928149E-05 -7.0107504031E-05 +CARBON 6. 5.5072048849E-05 1.2993137851E-06 4.3012843461E-05 +CARBON 6. 7.1529985773E-05 -6.2016540549E-06 -4.8133705209E-04 +CARBON 6. -8.9936542757E-05 -1.6674456672E-04 2.8935621312E-04 +OXYGEN 8. 2.3653954648E-04 -2.4771137592E-04 4.8510694011E-05 +OXYGEN 8. -9.8166324199E-05 2.4640055274E-04 -2.2236508380E-04 +OXYGEN 8. -1.1573040843E-04 -6.1641788895E-05 -1.3013766557E-04 +CARBON 6. -2.1707021102E-04 1.7184564673E-04 2.2274943704E-04 +CARBON 6. 1.6062252598E-04 -3.0182876295E-04 4.6565182004E-05 +OXYGEN 8. -5.1755920441E-05 5.1704557312E-05 -4.3816880903E-05 +HYDROGEN 1. 2.8343327099E-05 1.5471683004E-04 7.4746126034E-05 +HYDROGEN 1. -1.3446641230E-04 -1.0661503373E-04 -6.7851845314E-05 +HYDROGEN 1. -1.0483386933E-04 -2.5021309078E-05 6.5795228308E-05 +HYDROGEN 1. 1.5678383566E-05 -1.3304724805E-05 -1.1474957885E-04 +HYDROGEN 1. -3.0813498576E-05 3.4686714694E-05 6.3914854624E-05 +HYDROGEN 1. -3.1998432901E-05 1.5820899547E-05 -5.7189255952E-05 +HYDROGEN 1. 5.7402436710E-06 -4.2377443807E-05 2.4192899445E-06 +HYDROGEN 1. -6.4459086152E-05 5.3913039964E-05 4.3524902327E-05 $END -------------------- DATA FROM NSERCH= 14 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0853204637 -0.2037818990 0.2936338792 - CARBON 6.0 0.7838175464 2.0619576910 -0.6028198555 - CARBON 6.0 2.8150381696 0.9320053738 0.0016854617 - CARBON 6.0 2.1593073027 2.0690688765 -0.4496291675 - CARBON 6.0 -3.6164873475 0.9066866800 -0.1187978254 - CARBON 6.0 0.6975466836 -0.2329805754 0.1435348487 - CARBON 6.0 0.0603147570 0.9217592447 -0.3061162732 - OXYGEN 8.0 0.6330632920 -2.4963610118 0.8639194897 - OXYGEN 8.0 -1.9502133979 1.2293411347 1.5958964898 - OXYGEN 8.0 -1.3069121514 -1.5351356504 0.3514654070 - CARBON 6.0 0.0360270426 -1.5073192490 0.4848999336 - CARBON 6.0 -2.2458878003 1.0461439814 0.4420630690 - OXYGEN 8.0 -1.3062144241 0.9757706639 -0.5521888732 - HYDROGEN 1.0 -1.6785889816 -2.3756111579 0.6101418947 - HYDROGEN 1.0 2.5718087425 -1.0918437782 0.6412644793 - HYDROGEN 1.0 0.2568178836 2.9254963588 -0.9530073815 - HYDROGEN 1.0 3.8797559867 0.9312182136 0.1226607286 - HYDROGEN 1.0 2.7140402870 2.9574945714 -0.6796521221 - HYDROGEN 1.0 -3.6968637634 -0.0425004425 -0.6299193685 - HYDROGEN 1.0 -4.3428047110 0.9669327316 0.6752573190 + CARBON 6.0 2.0853204636 -0.2037818991 0.2936338791 + CARBON 6.0 0.7838175465 2.0619576911 -0.6028198555 + CARBON 6.0 2.8150381696 0.9320053736 0.0016854615 + CARBON 6.0 2.1593073028 2.0690688764 -0.4496291676 + CARBON 6.0 -3.6164873474 0.9066866798 -0.1187978256 + CARBON 6.0 0.6975466835 -0.2329805753 0.1435348487 + CARBON 6.0 0.0603147571 0.9217592448 -0.3061162731 + OXYGEN 8.0 0.6330632919 -2.4963610115 0.8639194898 + OXYGEN 8.0 -1.9502133980 1.2293411342 1.5958964898 + OXYGEN 8.0 -1.3069121516 -1.5351356502 0.3514654072 + CARBON 6.0 0.0360270425 -1.5073192488 0.4848999336 + CARBON 6.0 -2.2458878003 1.0461439811 0.4420630690 + OXYGEN 8.0 -1.3062144241 0.9757706641 -0.5521888732 + HYDROGEN 1.0 -1.6785889818 -2.3756111576 0.6101418950 + HYDROGEN 1.0 2.5718087424 -1.0918437783 0.6412644793 + HYDROGEN 1.0 0.2568178838 2.9254963589 -0.9530073815 + HYDROGEN 1.0 3.8797559868 0.9312182133 0.1226607283 + HYDROGEN 1.0 2.7140402872 2.9574945712 -0.6796521222 + HYDROGEN 1.0 -3.6968637631 -0.0425004426 -0.6299193691 + HYDROGEN 1.0 -4.3428047110 0.9669327310 0.6752573187 HYDROGEN 1.0 -3.7988450408 1.6884159049 -0.8446332668 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:01 2014 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:32 2014 C9H8O4 -E(RHF)= -644.6756868422, E(NUC)= 786.3321141994, 6 ITERS +E(RHF)= -644.6756868422, E(NUC)= 786.3321142156, 6 ITERS $VEC - 1 1-3.79974090E-07-9.40916775E-05 2.03023089E-04 1.86461456E-04-3.76114579E-05 - 1 2-3.80139054E-03 5.43820388E-04-9.91104905E-04 4.09208758E-04-6.56653970E-06 - 1 3-5.67031224E-05 5.44091916E-05 3.67095518E-05-6.53498724E-06 8.67554624E-04 - 1 4-1.22812250E-03-2.63037762E-04-5.99918116E-05-2.44252599E-05-2.00246724E-04 - 1 5 1.27253429E-05-3.17177476E-05 1.17928631E-05 2.02043246E-03-1.11560558E-03 - 1 6-3.17875691E-04-2.76721448E-05 1.50559728E-06 2.21892597E-05-5.57795281E-05 - 1 7 1.77904189E-05-1.22534245E-05 3.33807946E-05-1.40875553E-04 5.58194716E-04 - 1 8-1.97306060E-04 3.33732528E-06 3.23576366E-05 8.57076230E-06-1.53508547E-05 - 1 9 1.56869565E-05-5.49964524E-05-1.14673897E-04 1.17328611E-04-5.75815861E-05 + 1 1-3.79974094E-07-9.40916775E-05 2.03023089E-04 1.86461456E-04-3.76114580E-05 + 1 2-3.80139054E-03 5.43820389E-04-9.91104905E-04 4.09208758E-04-6.56653970E-06 + 1 3-5.67031224E-05 5.44091916E-05 3.67095518E-05-6.53498725E-06 8.67554624E-04 + 1 4-1.22812250E-03-2.63037762E-04-5.99918115E-05-2.44252599E-05-2.00246724E-04 + 1 5 1.27253428E-05-3.17177476E-05 1.17928631E-05 2.02043246E-03-1.11560558E-03 + 1 6-3.17875690E-04-2.76721448E-05 1.50559728E-06 2.21892597E-05-5.57795281E-05 + 1 7 1.77904190E-05-1.22534245E-05 3.33807946E-05-1.40875553E-04 5.58194716E-04 + 1 8-1.97306060E-04 3.33732529E-06 3.23576367E-05 8.57076230E-06-1.53508547E-05 + 1 9 1.56869565E-05-5.49964524E-05-1.14673897E-04 1.17328611E-04-5.75815862E-05 1 10 1.48748472E-05 8.91833085E-05-1.56316235E-04 1.77524213E-04-7.05033767E-05 - 1 11-1.10070816E-03 4.87018977E-03-4.37291005E-03 1.92292848E-03-2.30163387E-05 - 1 12-1.59098792E-04 1.70162437E-05-3.04430785E-05 2.96817640E-06 4.16454367E-03 + 1 11-1.10070815E-03 4.87018977E-03-4.37291006E-03 1.92292848E-03-2.30163387E-05 + 1 12-1.59098792E-04 1.70162436E-05-3.04430785E-05 2.96817641E-06 4.16454368E-03 1 13 1.22611543E-03-3.34646613E-03 1.27786581E-03-6.44672159E-04-4.79953061E-04 1 14 1.02342606E-05-1.02183102E-04 3.46396163E-05 2.30818968E-03 9.15268759E-04 - 1 15 1.15510689E-03-2.79402466E-04 4.46507122E-05 9.47768893E-05 2.79168888E-05 - 1 16-3.83988079E-05-1.00603720E-05-2.72000125E-04-1.18576486E-04 1.80324387E-04 + 1 15 1.15510689E-03-2.79402466E-04 4.46507123E-05 9.47768895E-05 2.79168888E-05 + 1 16-3.83988079E-05-1.00603720E-05-2.72000126E-04-1.18576486E-04 1.80324387E-04 1 17 1.19710588E-04 9.95834697E-01 2.35626377E-02 1.36439655E-03-1.34956732E-03 1 18 6.41901598E-04-1.46414498E-02-3.92795911E-03 1.22610972E-03-8.91759948E-04 - 1 19 5.56073047E-05 1.26655678E-04-1.29153542E-04 4.23483358E-05-2.43671971E-05 - 1 20 3.11060571E-03-8.84636018E-03 3.86592204E-05-9.27207356E-04-2.81727802E-06 - 1 21-8.70284014E-05-2.13961307E-05 6.08860723E-05 2.07623724E-05 5.96007727E-04 - 1 22 2.35420634E-04-2.20489318E-04-1.14980349E-04-7.37952310E-04-1.78017210E-05 - 1 23-2.57965736E-05-4.95051006E-06 3.58681446E-07-8.86462178E-05 2.03597124E-04 - 1 24 3.75549010E-04-2.11059902E-04 5.01359358E-04 1.03207758E-03-4.56383938E-05 - 1 25 1.45198593E-05-8.18907870E-05-1.57842332E-04 1.75562307E-05 2.99913756E-04 - 1 26-5.31598016E-05-1.27121000E-04 4.89771992E-05-7.28337852E-05 7.21043500E-07 - 1 27 1.94781813E-05-4.15990346E-06-7.25477093E-05 - 2 1 1.30890892E-05 2.05056831E-05 1.71421177E-04-5.95337633E-05 3.23220308E-05 - 2 2-4.34511337E-03 1.04030784E-03-2.06257670E-03 9.07929522E-04-4.12719375E-05 - 2 3-3.60746883E-04-3.55022660E-05-5.12549889E-05 1.44679105E-05 6.09381283E-03 + 1 19 5.56073047E-05 1.26655678E-04-1.29153542E-04 4.23483358E-05-2.43671970E-05 + 1 20 3.11060571E-03-8.84636018E-03 3.86592211E-05-9.27207355E-04-2.81727803E-06 + 1 21-8.70284016E-05-2.13961307E-05 6.08860724E-05 2.07623724E-05 5.96007728E-04 + 1 22 2.35420634E-04-2.20489319E-04-1.14980348E-04-7.37952306E-04-1.78017208E-05 + 1 23-2.57965736E-05-4.95051009E-06 3.58681480E-07-8.86462183E-05 2.03597124E-04 + 1 24 3.75549011E-04-2.11059902E-04 5.01359358E-04 1.03207758E-03-4.56383938E-05 + 1 25 1.45198590E-05-8.18907870E-05-1.57842332E-04 1.75562307E-05 2.99913756E-04 + 1 26-5.31598015E-05-1.27121000E-04 4.89771992E-05-7.28337850E-05 7.21043531E-07 + 1 27 1.94781814E-05-4.15990348E-06-7.25477095E-05 + 2 1 1.30890893E-05 2.05056831E-05 1.71421177E-04-5.95337634E-05 3.23220308E-05 + 2 2-4.34511337E-03 1.04030785E-03-2.06257670E-03 9.07929522E-04-4.12719375E-05 + 2 3-3.60746883E-04-3.55022661E-05-5.12549890E-05 1.44679105E-05 6.09381283E-03 2 4 2.92968849E-03-3.92984888E-03 1.51852424E-03-2.35723961E-05-1.80989798E-04 - 2 5 3.08368987E-05-2.19510374E-05 1.55909757E-05 3.12583329E-03-1.76111462E-03 - 2 6-1.50171480E-04-2.04760181E-04 1.18534081E-05 1.54117588E-05 1.76274739E-04 + 2 5 3.08368986E-05-2.19510374E-05 1.55909757E-05 3.12583329E-03-1.76111462E-03 + 2 6-1.50171480E-04-2.04760181E-04 1.18534081E-05 1.54117589E-05 1.76274739E-04 2 7 1.43111747E-05 1.24415879E-05-4.27943927E-03 1.26142441E-03 1.39091808E-03 - 2 8-2.62732405E-04 1.12651849E-06-5.42660006E-05-5.89204229E-05-5.60628840E-06 - 2 9 1.78267976E-05 1.65103622E-04-2.75962980E-04 2.01546274E-04 6.68056230E-04 - 2 10-8.19339016E-06-8.91928813E-05-8.22972711E-05-2.07962196E-04 9.29124548E-05 + 2 8-2.62732406E-04 1.12651850E-06-5.42660005E-05-5.89204229E-05-5.60628843E-06 + 2 9 1.78267975E-05 1.65103622E-04-2.75962980E-04 2.01546274E-04 6.68056230E-04 + 2 10-8.19339015E-06-8.91928812E-05-8.22972711E-05-2.07962196E-04 9.29124548E-05 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2.43421585E-01-6.48420635E-04 1.97149396E-03-9.91121149E-03 -47 7 1.53773490E-02 5.05267193E-02 9.05927325E-03-8.09946233E-03 9.18664430E-03 -47 8 4.29955373E-02 4.13257799E-04-8.41065417E-04-1.04648027E-02-4.56326701E-03 -47 9-7.38090077E-03 1.35170912E-02-8.66797824E-03-3.61106944E-03-9.73861481E-04 -47 10-7.47172062E-04 2.66239389E-03 6.65133584E-03-1.87529199E-02-7.05113214E-02 -47 11-4.45565048E-03 1.23596079E-03-3.04849233E-02-6.18589289E-02-2.10919253E-03 -47 12 7.61805946E-03 1.70770810E-02-9.60638413E-02-2.82708536E-01 5.45801232E-03 -47 13 5.14295243E-02-6.88406430E-02-2.10383416E-01-1.03549261E-04 3.61576407E-04 -47 14-2.38792117E-03 7.62067844E-03 1.96147185E-02 6.05334885E-04-1.91109733E-03 +47 6 8.02618084E-02 2.43421585E-01-6.48420635E-04 1.97149395E-03-9.91121149E-03 +47 7 1.53773490E-02 5.05267193E-02 9.05927323E-03-8.09946232E-03 9.18664430E-03 +47 8 4.29955373E-02 4.13257798E-04-8.41065415E-04-1.04648027E-02-4.56326701E-03 +47 9-7.38090077E-03 1.35170912E-02-8.66797824E-03-3.61106945E-03-9.73861485E-04 +47 10-7.47172065E-04 2.66239390E-03 6.65133582E-03-1.87529198E-02-7.05113214E-02 +47 11-4.45565046E-03 1.23596081E-03-3.04849232E-02-6.18589289E-02-2.10919253E-03 +47 12 7.61805946E-03 1.70770810E-02-9.60638413E-02-2.82708536E-01 5.45801230E-03 +47 13 5.14295242E-02-6.88406430E-02-2.10383416E-01-1.03549261E-04 3.61576407E-04 +47 14-2.38792117E-03 7.62067844E-03 1.96147185E-02 6.05334885E-04-1.91109732E-03 47 15 7.01319254E-03 1.80467243E-02-1.74439529E-03 7.62488301E-03-1.95040538E-02 -47 16-1.81369030E-02 4.60292672E-02-1.36119286E-02-1.92802477E-02-1.69254725E-02 -47 17 3.99836782E-02-9.22822684E-04 2.53154041E-03-2.30548733E-03 8.10214122E-03 -47 18 9.80634802E-03 4.16226069E-03-1.62943847E-03 4.43395883E-03 8.24839189E-03 -47 19 4.94801552E-04-4.69094126E-04 3.88904648E-04-4.46059122E-03-7.31319146E-03 -47 20-9.40409945E-03-1.42432685E-03-2.19609517E-03 3.50907706E-03-1.16992474E-02 -47 21 3.17461498E-02 5.41149375E-02-2.77253764E-04-5.48220113E-02 2.82567885E-02 +47 16-1.81369031E-02 4.60292672E-02-1.36119286E-02-1.92802477E-02-1.69254726E-02 +47 17 3.99836782E-02-9.22822683E-04 2.53154041E-03-2.30548733E-03 8.10214122E-03 +47 18 9.80634802E-03 4.16226068E-03-1.62943847E-03 4.43395883E-03 8.24839189E-03 +47 19 4.94801551E-04-4.69094125E-04 3.88904647E-04-4.46059122E-03-7.31319146E-03 +47 20-9.40409942E-03-1.42432685E-03-2.19609516E-03 3.50907705E-03-1.16992474E-02 +47 21 3.17461498E-02 5.41149375E-02-2.77253736E-04-5.48220113E-02 2.82567885E-02 47 22 2.48699113E-02 3.54277976E-03 1.77614316E-02 1.37466531E-02-3.46758979E-02 -47 23 2.56313977E-02 7.08502144E-02 1.39157928E-01-4.64639267E-02 1.98713538E-02 -47 24 6.73521451E-02 1.33090960E-01-2.21447970E-03-2.42726425E-03 7.21174456E-04 -47 25 7.78203714E-04-3.00553756E-04-7.83486710E-03 7.38013946E-04-3.08955977E-04 +47 23 2.56313977E-02 7.08502145E-02 1.39157928E-01-4.64639267E-02 1.98713538E-02 +47 24 6.73521451E-02 1.33090960E-01-2.21447970E-03-2.42726424E-03 7.21174459E-04 +47 25 7.78203716E-04-3.00553752E-04-7.83486709E-03 7.38013946E-04-3.08955974E-04 47 26-1.85667361E-03-1.77953168E-03 4.42096609E-03-2.29996959E-03 2.11227470E-03 -47 27-1.04875837E-03 8.26908055E-04-1.36676604E-03 +47 27-1.04875838E-03 8.26908054E-04-1.36676603E-03 $END $GRAD E= -644.6756868422 GMAX= 0.0003259 GRMS= 0.0000942 -CARBON 6. 1.3086579606E-04 1.3549178799E-04 1.5344015131E-04 -CARBON 6. 1.3799365375E-04 7.0917909146E-05 -1.5916556297E-05 -CARBON 6. -4.2675887575E-05 -7.8725442312E-05 9.7563384731E-05 -CARBON 6. -7.0480423440E-05 6.0407752829E-06 -6.8537913880E-05 -CARBON 6. -8.1062577834E-05 -3.8326931577E-05 2.4777406260E-04 -CARBON 6. -1.0814752923E-05 -4.1770961322E-05 -3.2587019621E-04 -CARBON 6. -1.2734773174E-05 -1.1749345218E-04 2.4672312179E-04 -OXYGEN 8. -3.6267041007E-05 7.0925585076E-05 4.1915220117E-06 -OXYGEN 8. -2.8548819544E-05 2.3302344366E-04 -1.5650197867E-05 -OXYGEN 8. -1.8885977335E-05 -6.5113078367E-05 -7.4298033865E-05 -CARBON 6. 3.8939069905E-05 -5.4311481084E-05 5.0502458613E-05 -CARBON 6. 2.8690488536E-05 -1.5185769373E-04 -4.3017812827E-05 -OXYGEN 8. -1.0118177684E-05 -2.3704257476E-05 -1.1797777338E-04 -HYDROGEN 1. 6.9946271752E-06 7.1501176505E-05 9.2652640789E-05 -HYDROGEN 1. -4.6370328655E-05 -4.9241776782E-05 -5.3956819106E-05 -HYDROGEN 1. -4.2112275267E-05 -5.3477422929E-06 5.4827218949E-05 -HYDROGEN 1. 1.0373304489E-05 -1.0433430933E-05 -9.8963358277E-05 -HYDROGEN 1. -4.7366318939E-06 1.8881270142E-05 6.4762334912E-05 -HYDROGEN 1. 3.6848680894E-05 7.7525912559E-05 -1.6089540887E-04 -HYDROGEN 1. 1.3384266895E-05 -3.3706134073E-05 2.7426377974E-07 -HYDROGEN 1. 7.1777388031E-07 -1.4275463569E-05 -3.7627089070E-05 +CARBON 6. 1.3086577940E-04 1.3549179101E-04 1.5344014668E-04 +CARBON 6. 1.3799365051E-04 7.0917900555E-05 -1.5916552780E-05 +CARBON 6. -4.2675884066E-05 -7.8725448187E-05 9.7563386976E-05 +CARBON 6. -7.0480428442E-05 6.0407757334E-06 -6.8537914852E-05 +CARBON 6. -8.1062571522E-05 -3.8326934684E-05 2.4777406301E-04 +CARBON 6. -1.0814752326E-05 -4.1770975872E-05 -3.2587019082E-04 +CARBON 6. -1.2734791968E-05 -1.1749345147E-04 2.4672312885E-04 +OXYGEN 8. -3.6267042393E-05 7.0925660024E-05 4.1914918089E-06 +OXYGEN 8. -2.8548817366E-05 2.3302343549E-04 -1.5650185831E-05 +OXYGEN 8. -1.8885997784E-05 -6.5113067740E-05 -7.4298032739E-05 +CARBON 6. 3.8939097966E-05 -5.4311517967E-05 5.0502475339E-05 +CARBON 6. 2.8690499081E-05 -1.5185769815E-04 -4.3017819918E-05 +OXYGEN 8. -1.0118178574E-05 -2.3704259348E-05 -1.1797777655E-04 +HYDROGEN 1. 6.9946283005E-06 7.1501175546E-05 9.2652641023E-05 +HYDROGEN 1. -4.6370323016E-05 -4.9241783879E-05 -5.3956815969E-05 +HYDROGEN 1. -4.2112275057E-05 -5.3477441586E-06 5.4827219816E-05 +HYDROGEN 1. 1.0373305295E-05 -1.0433431854E-05 -9.8963358125E-05 +HYDROGEN 1. -4.7366309076E-06 1.8881269626E-05 6.4762335047E-05 +HYDROGEN 1. 3.6848681861E-05 7.7525913272E-05 -1.6089541311E-04 +HYDROGEN 1. 1.3384268778E-05 -3.3706133696E-05 2.7426546059E-07 +HYDROGEN 1. 7.1777558282E-07 -1.4275465670E-05 -3.7627092191E-05 $END -------------------- DATA FROM NSERCH= 15 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0848040242 -0.2032169194 0.2949716133 - CARBON 6.0 0.7835937162 2.0615480971 -0.6043600120 - CARBON 6.0 2.8146092423 0.9325524118 0.0026069798 - CARBON 6.0 2.1591088345 2.0689897735 -0.4503788320 - CARBON 6.0 -3.6163405018 0.9080912832 -0.1181589188 + CARBON 6.0 2.0848040242 -0.2032169193 0.2949716134 + CARBON 6.0 0.7835937161 2.0615480971 -0.6043600121 + CARBON 6.0 2.8146092423 0.9325524119 0.0026069798 + CARBON 6.0 2.1591088345 2.0689897735 -0.4503788321 + CARBON 6.0 -3.6163405018 0.9080912832 -0.1181589186 CARBON 6.0 0.6972171954 -0.2327870166 0.1441324837 CARBON 6.0 0.0601326317 0.9217108683 -0.3067299939 - OXYGEN 8.0 0.6330524424 -2.4961230544 0.8646720747 - OXYGEN 8.0 -1.9490291723 1.2282211980 1.5964266504 - OXYGEN 8.0 -1.3068343829 -1.5362142110 0.3496979708 + OXYGEN 8.0 0.6330524423 -2.4961230545 0.8646720748 + OXYGEN 8.0 -1.9490291721 1.2282211982 1.5964266504 + OXYGEN 8.0 -1.3068343829 -1.5362142111 0.3496979704 CARBON 6.0 0.0359618690 -1.5074108483 0.4847368664 - CARBON 6.0 -2.2455815029 1.0464759083 0.4425560341 + CARBON 6.0 -2.2455815029 1.0464759084 0.4425560341 OXYGEN 8.0 -1.3064327363 0.9756543376 -0.5523337970 - HYDROGEN 1.0 -1.6780201454 -2.3773392949 0.6072956191 - HYDROGEN 1.0 2.5719439156 -1.0904461751 0.6437788950 - HYDROGEN 1.0 0.2571666462 2.9249127009 -0.9558152269 - HYDROGEN 1.0 3.8791917647 0.9319904091 0.1247461395 - HYDROGEN 1.0 2.7139772876 2.9571401757 -0.6811253968 - HYDROGEN 1.0 -3.6968815726 -0.0409426573 -0.6295279378 - HYDROGEN 1.0 -4.3427431971 0.9685605177 0.6757846947 - HYDROGEN 1.0 -3.7979493276 1.6899517430 -0.8440119518 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:15 2014 + HYDROGEN 1.0 -1.6780201454 -2.3773392951 0.6072956186 + HYDROGEN 1.0 2.5719439157 -1.0904461750 0.6437788952 + HYDROGEN 1.0 0.2571666462 2.9249127008 -0.9558152271 + HYDROGEN 1.0 3.8791917646 0.9319904092 0.1247461397 + HYDROGEN 1.0 2.7139772876 2.9571401757 -0.6811253970 + HYDROGEN 1.0 -3.6968815726 -0.0409426573 -0.6295279375 + HYDROGEN 1.0 -4.3427431970 0.9685605178 0.6757846949 + HYDROGEN 1.0 -3.7979493277 1.6899517429 -0.8440119516 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:43 2014 C9H8O4 -E(RHF)= -644.6756885498, E(NUC)= 786.3296411036, 6 ITERS +E(RHF)= -644.6756885498, E(NUC)= 786.3296411012, 6 ITERS $VEC - 1 1-3.82373889E-07-9.41601366E-05 2.03011528E-04 1.86656829E-04-3.74866768E-05 + 1 1-3.82373886E-07-9.41601365E-05 2.03011528E-04 1.86656829E-04-3.74866768E-05 1 2-3.80313517E-03 5.44979582E-04-9.91740617E-04 4.09361428E-04-6.57427503E-06 - 1 3-5.67211351E-05 5.43611070E-05 3.66769065E-05-6.46124875E-06 8.69598857E-04 - 1 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1.32707029E-02-2.19024760E-03-7.00040999E-02 5.92695047E-03 19 15 4.76351333E-03-1.14912863E-03-1.77445146E-02 3.87087846E-02 7.52187652E-03 -19 16-1.73125025E-03 1.35082361E-03 5.07096615E-02 2.02986209E-03-3.28484101E-04 +19 16-1.73125025E-03 1.35082360E-03 5.07096615E-02 2.02986209E-03-3.28484101E-04 19 17-4.74458501E-04 1.53760530E-02-3.49678039E-02 3.95278239E-02 4.63610508E-02 -19 18-1.16599770E-02-4.31736273E-02 1.62847427E-02 1.84161247E-02-4.36892958E-03 +19 18-1.16599770E-02-4.31736273E-02 1.62847427E-02 1.84161247E-02-4.36892957E-03 19 19-4.33701454E-02 9.91403932E-02 2.63251395E-02 1.16940985E-01-3.51456087E-02 19 20 5.32080576E-02 7.56984435E-03 2.16278436E-02-5.25648742E-03 3.21982367E-02 -19 21-7.31871127E-02 2.94414733E-02 4.51863809E-03 6.02984513E-02-3.42669926E-02 +19 21-7.31871127E-02 2.94414733E-02 4.51863810E-03 6.02984513E-02-3.42669926E-02 19 22 3.79639718E-03-1.97010192E-03-1.43966064E-03 8.38632969E-03-1.96757870E-02 19 23 7.86528156E-02-2.22437083E-02-8.41040292E-03-2.07923261E-02 4.13171481E-02 19 24-6.88524860E-03-5.57085516E-03-3.89365569E-02-5.27552513E-03 1.73474251E-02 @@ -22894,23 +22894,23 @@ E(RHF)= -644.6756885498, E(NUC)= 786.3296411036, 6 ITERS 19 26-6.46958855E-02-1.12767661E-02-2.78227063E-02-3.27300757E-03-2.45935225E-02 19 27 6.73118732E-04-2.81547334E-02-4.18989687E-03 20 1-9.90028345E-02 2.00315336E-01-9.14486467E-03 2.44687313E-02-9.34629744E-03 -20 2 1.30725386E-01 9.97968945E-03 3.81425409E-04-9.22879954E-05 9.30674498E-02 +20 2 1.30725386E-01 9.97968945E-03 3.81425409E-04-9.22879950E-05 9.30674498E-02 20 3-1.87380500E-01 2.12262988E-02 3.83787494E-02-9.68348857E-03-1.29486582E-01 20 4 2.78706748E-03-5.36020125E-03 4.70094246E-03-6.43451059E-02 1.28648884E-01 20 5-2.38574561E-02-5.53839556E-02 1.53971867E-02 9.25445484E-02-2.16625448E-03 -20 6 6.98520430E-04-4.94667785E-05 2.11719121E-02-4.36182626E-02 6.85491327E-02 +20 6 6.98520428E-04-4.94667785E-05 2.11719121E-02-4.36182626E-02 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27-1.05532145E-03 8.10683752E-04-1.37738582E-03 $END $GRAD E= -644.6756885498 GMAX= 0.0002451 GRMS= 0.0000770 -CARBON 6. -4.0623595009E-05 1.8515947292E-05 1.1513944824E-04 -CARBON 6. -3.6234421861E-05 -1.5648139463E-05 -1.9155127738E-05 -CARBON 6. 1.5652103916E-05 -2.8416637611E-05 7.3356400245E-05 -CARBON 6. -3.4362715133E-05 3.3347361477E-05 -5.0394760206E-05 -CARBON 6. -1.2734514427E-04 -5.9677756190E-05 2.4507582644E-04 -CARBON 6. -3.2770975377E-05 -7.5168848630E-05 -2.0128652565E-04 -CARBON 6. 2.2971970015E-05 -4.5278542981E-06 1.7633314317E-04 -OXYGEN 8. -3.8176541735E-05 1.6893025463E-05 4.8183759113E-05 -OXYGEN 8. 3.2476882111E-05 1.9856800570E-04 8.1052827853E-05 -OXYGEN 8. -1.5389788933E-05 -2.0404551597E-05 -5.9499948959E-05 -CARBON 6. 9.5853283928E-05 2.2213786567E-05 -8.4440362155E-05 -CARBON 6. -5.7439852216E-05 -2.9699002034E-05 -4.7087803743E-05 -OXYGEN 8. 3.8432303337E-05 -8.9028632600E-05 -1.5088514286E-04 -HYDROGEN 1. -2.5246976254E-05 -2.0403054509E-05 1.0410084365E-04 -HYDROGEN 1. 4.3851725299E-05 1.3112945756E-05 -3.9210573469E-05 -HYDROGEN 1. 2.1950024344E-05 2.2782371396E-05 3.9209726634E-05 -HYDROGEN 1. 6.3588690704E-06 -1.5512935560E-05 -7.4734628365E-05 -HYDROGEN 1. 1.2001826668E-05 4.6026691061E-06 5.9155364081E-05 -HYDROGEN 1. 7.3647868315E-05 9.1285588938E-05 -1.7063139016E-04 -HYDROGEN 1. 1.2545177217E-05 -3.5151529573E-05 9.2379660940E-09 -HYDROGEN 1. 3.1847995232E-05 -2.7682758198E-05 -4.4290311795E-05 +CARBON 6. -4.0623583291E-05 1.8515944043E-05 1.1513944909E-04 +CARBON 6. -3.6234420568E-05 -1.5648140514E-05 -1.9155133593E-05 +CARBON 6. 1.5652102718E-05 -2.8416631722E-05 7.3356398001E-05 +CARBON 6. -3.4362717496E-05 3.3347358596E-05 -5.0394759854E-05 +CARBON 6. -1.2734514382E-04 -5.9677756397E-05 2.4507582870E-04 +CARBON 6. -3.2770975835E-05 -7.5168835666E-05 -2.0128652078E-04 +CARBON 6. 2.2971975439E-05 -4.5278475177E-06 1.7633314743E-04 +OXYGEN 8. -3.8176524099E-05 1.6892979889E-05 4.8183781385E-05 +OXYGEN 8. 3.2476870334E-05 1.9856800261E-04 8.1052802584E-05 +OXYGEN 8. -1.5389777316E-05 -2.0404551377E-05 -5.9499950294E-05 +CARBON 6. 9.5853255264E-05 2.2213825734E-05 -8.4440390408E-05 +CARBON 6. -5.7439854050E-05 -2.9698991155E-05 -4.7087791138E-05 +OXYGEN 8. 3.8432299602E-05 -8.9028638195E-05 -1.5088513086E-04 +HYDROGEN 1. -2.5246983175E-05 -2.0403063036E-05 1.0410084680E-04 +HYDROGEN 1. 4.3851722469E-05 1.3112953617E-05 -3.9210575010E-05 +HYDROGEN 1. 2.1950025129E-05 2.2782373193E-05 3.9209725579E-05 +HYDROGEN 1. 6.3588671957E-06 -1.5512935428E-05 -7.4734628223E-05 +HYDROGEN 1. 1.2001825342E-05 4.6026688794E-06 5.9155364006E-05 +HYDROGEN 1. 7.3647868932E-05 9.1285588393E-05 -1.7063138800E-04 +HYDROGEN 1. 1.2545175471E-05 -3.5151529965E-05 9.2357312477E-09 +HYDROGEN 1. 3.1847995161E-05 -2.7682757276E-05 -4.4290309967E-05 $END -------------------- DATA FROM NSERCH= 16 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0840626784 -0.2022986064 0.2971765591 - CARBON 6.0 0.7836876028 2.0609550146 -0.6070834993 - CARBON 6.0 2.8142181026 0.9331847166 0.0037753090 - CARBON 6.0 2.1592481848 2.0686340289 -0.4520789039 - CARBON 6.0 -3.6161322104 0.9100149743 -0.1174150003 - CARBON 6.0 0.6967553272 -0.2321288945 0.1453397026 - CARBON 6.0 0.0600065948 0.9219241230 -0.3076531422 - OXYGEN 8.0 0.6326085299 -2.4953696402 0.8656906189 - OXYGEN 8.0 -1.9475938526 1.2244641098 1.5973415710 - OXYGEN 8.0 -1.3068686783 -1.5367540479 0.3474413462 - CARBON 6.0 0.0356074045 -1.5069821792 0.4849922813 - CARBON 6.0 -2.2451111923 1.0461500953 0.4431869421 - OXYGEN 8.0 -1.3066040401 0.9761595328 -0.5524975735 - HYDROGEN 1.0 -1.6776197629 -2.3786128877 0.6030757138 - HYDROGEN 1.0 2.5716003682 -1.0885018101 0.6480220742 - HYDROGEN 1.0 0.2580470709 2.9239122158 -0.9606947592 - HYDROGEN 1.0 3.8785990081 0.9327855613 0.1276431290 - HYDROGEN 1.0 2.7143560129 2.9562326127 -0.6843731374 - HYDROGEN 1.0 -3.6975098544 -0.0385287914 -0.6295485939 - HYDROGEN 1.0 -4.3423757597 0.9701853498 0.6767124798 - HYDROGEN 1.0 -3.7970352168 1.6929049293 -0.8422718712 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:28 2014 + CARBON 6.0 2.0840626783 -0.2022986063 0.2971765593 + CARBON 6.0 0.7836876027 2.0609550146 -0.6070834993 + CARBON 6.0 2.8142181024 0.9331847167 0.0037753092 + CARBON 6.0 2.1592481847 2.0686340290 -0.4520789038 + CARBON 6.0 -3.6161322104 0.9100149740 -0.1174149999 + CARBON 6.0 0.6967553271 -0.2321288945 0.1453397026 + CARBON 6.0 0.0600065947 0.9219241230 -0.3076531423 + OXYGEN 8.0 0.6326085298 -2.4953696403 0.8656906190 + OXYGEN 8.0 -1.9475938521 1.2244641101 1.5973415708 + OXYGEN 8.0 -1.3068686783 -1.5367540479 0.3474413458 + CARBON 6.0 0.0356074044 -1.5069821793 0.4849922812 + CARBON 6.0 -2.2451111922 1.0461500953 0.4431869421 + OXYGEN 8.0 -1.3066040401 0.9761595327 -0.5524975737 + HYDROGEN 1.0 -1.6776197630 -2.3786128877 0.6030757134 + HYDROGEN 1.0 2.5716003681 -1.0885018101 0.6480220745 + HYDROGEN 1.0 0.2580470708 2.9239122158 -0.9606947593 + HYDROGEN 1.0 3.8785990080 0.9327855615 0.1276431293 + HYDROGEN 1.0 2.7143560129 2.9562326128 -0.6843731372 + HYDROGEN 1.0 -3.6975098544 -0.0385287918 -0.6295485934 + HYDROGEN 1.0 -4.3423757595 0.9701853496 0.6767124803 + HYDROGEN 1.0 -3.7970352170 1.6929049289 -0.8422718709 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:09:55 2014 C9H8O4 -E(RHF)= -644.6756907759, E(NUC)= 786.3691349855, 6 ITERS +E(RHF)= -644.6756907759, E(NUC)= 786.3691349940, 6 ITERS $VEC - 1 1-4.01013543E-07-9.43439818E-05 2.03041323E-04 1.86801461E-04-3.73945390E-05 + 1 1-4.01013538E-07-9.43439817E-05 2.03041323E-04 1.86801461E-04-3.73945390E-05 1 2-3.80477661E-03 5.45734965E-04-9.92392260E-04 4.09672758E-04-6.59018714E-06 - 1 3-5.67918527E-05 5.42895725E-05 3.66302880E-05-6.37210731E-06 8.72623486E-04 - 1 4-1.22844494E-03-2.64511163E-04-6.10455322E-05-2.44525278E-05-2.00427857E-04 + 1 3-5.67918527E-05 5.42895725E-05 3.66302880E-05-6.37210730E-06 8.72623487E-04 + 1 4-1.22844494E-03-2.64511164E-04-6.10455322E-05-2.44525278E-05-2.00427858E-04 1 5 1.27142665E-05-3.17691698E-05 1.18141749E-05 2.02208358E-03-1.11702056E-03 - 1 6-3.17079923E-04-2.81729142E-05 1.51884820E-06 2.23182762E-05-5.57853784E-05 - 1 7 1.77814873E-05-1.23476742E-05 3.07710958E-05-1.40184312E-04 5.58456651E-04 - 1 8-1.99828711E-04 3.31669346E-06 3.20566284E-05 8.55242016E-06-1.52796163E-05 - 1 9 1.55545544E-05-5.44226512E-05-1.14613358E-04 1.17010362E-04-5.72339662E-05 - 1 10 1.48566483E-05 8.91086050E-05-1.56388012E-04 1.77262264E-04-7.10787653E-05 - 1 11-1.09453372E-03 4.87270266E-03-4.37046471E-03 1.93931085E-03-2.30678485E-05 - 1 12-1.59376182E-04 1.70217652E-05-3.03946263E-05 2.51652568E-06 4.16314377E-03 + 1 6-3.17079924E-04-2.81729143E-05 1.51884820E-06 2.23182763E-05-5.57853784E-05 + 1 7 1.77814873E-05-1.23476742E-05 3.07710955E-05-1.40184312E-04 5.58456651E-04 + 1 8-1.99828711E-04 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1.56228158E-03-6.39205690E-03-1.52653198E-02 +46 19-3.91461211E-04 1.09895325E-03 8.19251227E-04 2.32856691E-03 7.43717500E-04 +46 20 1.72897109E-03 2.89400490E-03-4.50368593E-03-2.05784689E-02 3.18091306E-03 +46 21-8.40368604E-03-1.27248793E-02 9.43263739E-03 1.35869061E-02-8.77485594E-03 +46 22-4.58226939E-03 1.00774132E-03 9.42409678E-04-3.85463423E-03 9.09700749E-03 46 23-8.93667713E-03-2.86940886E-02-3.12415141E-02 1.71999763E-02-7.82890134E-03 -46 24-2.50398911E-02-2.90330309E-02 7.84458983E-04 5.14534894E-04-6.74650037E-04 -46 25-4.31944540E-05-3.06248666E-04-6.34428738E-05-4.32299217E-04-3.75878203E-04 -46 26 1.29032405E-03 1.32441176E-03 1.48897595E-03 5.97770581E-03-7.21091789E-04 +46 24-2.50398911E-02-2.90330309E-02 7.84458980E-04 5.14534893E-04-6.74650039E-04 +46 25-4.31944538E-05-3.06248668E-04-6.34428746E-05-4.32299220E-04-3.75878207E-04 +46 26 1.29032405E-03 1.32441176E-03 1.48897595E-03 5.97770581E-03-7.21091790E-04 46 27 1.51450596E-03-1.22289007E-03-2.76356415E-03 -47 1 1.95885922E-05 1.03982339E-03-2.64864033E-02 7.26670767E-02 2.20807122E-01 -47 2 4.59287543E-03-2.24701439E-02 6.33281543E-02 1.85764713E-01 1.53972341E-03 +47 1 1.95885916E-05 1.03982339E-03-2.64864034E-02 7.26670767E-02 2.20807122E-01 +47 2 4.59287544E-03-2.24701439E-02 6.33281543E-02 1.85764713E-01 1.53972341E-03 47 3-2.09680947E-03 3.19592425E-02-7.25830550E-02-2.33952330E-01-1.84507779E-02 -47 4 2.11488623E-02-4.97542946E-02-2.03451361E-01-4.44898055E-05 1.30797826E-03 +47 4 2.11488624E-02-4.97542946E-02-2.03451361E-01-4.44898064E-05 1.30797826E-03 47 5-3.29870480E-02 9.61677078E-02 2.84764904E-01-5.90169970E-03-2.45544274E-02 47 6 8.10021023E-02 2.43221478E-01-6.94654723E-04 2.08517272E-03-1.01365481E-02 -47 7 1.57092392E-02 5.10815126E-02 9.49676288E-03-8.43983173E-03 9.53868674E-03 -47 8 4.34391863E-02 4.07095154E-04-8.42312250E-04-1.04737270E-02-4.62548502E-03 -47 9-7.39262310E-03 1.36143862E-02-8.66155815E-03-3.69355845E-03-9.30178965E-04 -47 10-7.01996034E-04 2.50601423E-03 6.89388299E-03-1.89423108E-02-7.07639100E-02 -47 11-4.66237972E-03 1.30359818E-03-3.09650438E-02-6.19878858E-02-2.12871563E-03 -47 12 7.61369500E-03 1.68984121E-02-9.68790839E-02-2.82605627E-01 5.65915286E-03 -47 13 5.18871793E-02-6.95111709E-02-2.10245201E-01-1.12888960E-04 3.74824948E-04 -47 14-2.37461848E-03 7.79042728E-03 1.97574369E-02 7.29543072E-04-1.89611611E-03 -47 15 7.19056699E-03 1.81572874E-02-1.75042714E-03 7.62955891E-03-1.93881711E-02 -47 16-1.86479664E-02 4.59764816E-02-1.35559474E-02-1.91792553E-02-1.74114342E-02 +47 7 1.57092393E-02 5.10815126E-02 9.49676289E-03-8.43983174E-03 9.53868674E-03 +47 8 4.34391863E-02 4.07095153E-04-8.42312250E-04-1.04737270E-02-4.62548502E-03 +47 9-7.39262309E-03 1.36143862E-02-8.66155814E-03-3.69355845E-03-9.30178949E-04 +47 10-7.01996035E-04 2.50601422E-03 6.89388300E-03-1.89423108E-02-7.07639100E-02 +47 11-4.66237971E-03 1.30359819E-03-3.09650438E-02-6.19878859E-02-2.12871563E-03 +47 12 7.61369499E-03 1.68984121E-02-9.68790839E-02-2.82605627E-01 5.65915287E-03 +47 13 5.18871793E-02-6.95111709E-02-2.10245201E-01-1.12888960E-04 3.74824947E-04 +47 14-2.37461849E-03 7.79042728E-03 1.97574369E-02 7.29543076E-04-1.89611612E-03 +47 15 7.19056699E-03 1.81572874E-02-1.75042714E-03 7.62955892E-03-1.93881710E-02 +47 16-1.86479664E-02 4.59764816E-02-1.35559473E-02-1.91792553E-02-1.74114341E-02 47 17 3.99445558E-02-9.28913717E-04 2.54896751E-03-2.36611329E-03 8.08674105E-03 -47 18 9.79301423E-03 4.16847793E-03-1.67770863E-03 4.40282729E-03 8.25144633E-03 -47 19 5.12033662E-04-4.99585792E-04 4.17112135E-04-4.53702717E-03-7.28575581E-03 -47 20-9.79904823E-03-1.59965100E-03-2.26810699E-03 3.52492076E-03-1.16944161E-02 -47 21 3.17217569E-02 5.40345298E-02-8.41619800E-05-5.48661613E-02 2.83036956E-02 -47 22 2.50192395E-02 3.56750099E-03 1.76469225E-02 1.37125326E-02-3.46347213E-02 -47 23 2.59556530E-02 7.15190554E-02 1.39087367E-01-4.60360654E-02 2.03480182E-02 +47 18 9.79301423E-03 4.16847793E-03-1.67770864E-03 4.40282730E-03 8.25144633E-03 +47 19 5.12033662E-04-4.99585793E-04 4.17112137E-04-4.53702717E-03-7.28575581E-03 +47 20-9.79904824E-03-1.59965101E-03-2.26810699E-03 3.52492076E-03-1.16944161E-02 +47 21 3.17217569E-02 5.40345298E-02-8.41619906E-05-5.48661614E-02 2.83036957E-02 +47 22 2.50192395E-02 3.56750099E-03 1.76469224E-02 1.37125326E-02-3.46347213E-02 +47 23 2.59556530E-02 7.15190554E-02 1.39087366E-01-4.60360655E-02 2.03480182E-02 47 24 6.80132533E-02 1.33028388E-01-2.22670266E-03-2.46676606E-03 7.68094032E-04 -47 25 8.15726279E-04-3.81551512E-04-7.97836161E-03 6.93537305E-04-3.96330633E-04 -47 26-1.83693858E-03-1.78896314E-03 4.48651246E-03-2.28479708E-03 2.10209223E-03 -47 27-1.08206320E-03 7.75698427E-04-1.37820909E-03 +47 25 8.15726278E-04-3.81551513E-04-7.97836161E-03 6.93537306E-04-3.96330631E-04 +47 26-1.83693858E-03-1.78896314E-03 4.48651245E-03-2.28479708E-03 2.10209224E-03 +47 27-1.08206320E-03 7.75698423E-04-1.37820910E-03 $END $GRAD E= -644.6756907759 GMAX= 0.0002500 GRMS= 0.0000899 -CARBON 6. -2.4995932221E-04 -1.3653260071E-04 4.5627527550E-05 -CARBON 6. -2.3438276103E-04 -1.2137199988E-04 -1.1530318630E-05 -CARBON 6. 7.5987827611E-05 6.6081166322E-05 2.7144093568E-05 -CARBON 6. 3.8837021190E-05 4.1822508087E-05 -1.2167909060E-05 -CARBON 6. -1.2044702686E-04 -7.1177756923E-05 1.4464323576E-04 -CARBON 6. -1.3065326313E-05 -1.2250239353E-04 -2.5494489646E-05 -CARBON 6. 3.4462216765E-05 1.3291860172E-04 4.7634719786E-05 -OXYGEN 8. -1.1435733409E-04 1.2297349425E-04 -3.5388205402E-06 -OXYGEN 8. 7.8226640805E-05 1.2952626061E-04 1.2669468624E-04 -OXYGEN 8. -4.0314974751E-06 -5.9991183264E-05 -2.1496631870E-06 -CARBON 6. 1.5389788919E-04 -5.0896650714E-05 -1.1557040773E-04 -CARBON 6. -1.2365592422E-04 1.0614509967E-04 -1.6287392782E-05 -OXYGEN 8. 8.4023725174E-05 -1.5750113320E-04 -1.4054619206E-04 -HYDROGEN 1. 1.6348668452E-05 1.2307779120E-05 6.5065932111E-05 -HYDROGEN 1. 1.2931719957E-04 7.0769529212E-05 -9.5118121350E-06 -HYDROGEN 1. 8.4204577609E-05 4.7575961450E-05 1.6082308758E-05 -HYDROGEN 1. 1.1274989299E-06 -2.6773774203E-05 -3.1989059993E-05 -HYDROGEN 1. 2.0881966759E-05 -4.4655058799E-06 4.0288962807E-05 -HYDROGEN 1. 9.2964711103E-05 7.9694548020E-05 -1.3011180320E-04 -HYDROGEN 1. 7.3565234692E-06 -4.4272803585E-05 5.4538314047E-09 -HYDROGEN 1. 4.2262734009E-05 -1.4329133876E-05 -1.4289052395E-05 +CARBON 6. -2.4995932091E-04 -1.3653259278E-04 4.5627529234E-05 +CARBON 6. -2.3438275706E-04 -1.2137199051E-04 -1.1530324669E-05 +CARBON 6. 7.5987816001E-05 6.6081159830E-05 2.7144095692E-05 +CARBON 6. 3.8837017334E-05 4.1822510775E-05 -1.2167914486E-05 +CARBON 6. -1.2044703917E-04 -7.1177759002E-05 1.4464324430E-04 +CARBON 6. -1.3065328014E-05 -1.2250238784E-04 -2.5494488604E-05 +CARBON 6. 3.4462210796E-05 1.3291860150E-04 4.7634746153E-05 +OXYGEN 8. -1.1435732092E-04 1.2297345023E-04 -3.5388057112E-06 +OXYGEN 8. 7.8226662736E-05 1.2952626653E-04 1.2669469799E-04 +OXYGEN 8. -4.0315044657E-06 -5.9991178681E-05 -2.1496698812E-06 +CARBON 6. 1.5389788153E-04 -5.0896652563E-05 -1.1557041722E-04 +CARBON 6. -1.2365592694E-04 1.0614509424E-04 -1.6287402871E-05 +OXYGEN 8. 8.4023739913E-05 -1.5750112669E-04 -1.4054620592E-04 +HYDROGEN 1. 1.6348673952E-05 1.2307788489E-05 6.5065932294E-05 +HYDROGEN 1. 1.2931719848E-04 7.0769522789E-05 -9.5118108079E-06 +HYDROGEN 1. 8.4204574864E-05 4.7575961579E-05 1.6082309265E-05 +HYDROGEN 1. 1.1275013103E-06 -2.6773773685E-05 -3.1989062162E-05 +HYDROGEN 1. 2.0881966800E-05 -4.4655037562E-06 4.0288964108E-05 +HYDROGEN 1. 9.2964710706E-05 7.9694548838E-05 -1.3011180664E-04 +HYDROGEN 1. 7.3565219593E-06 -4.4272803620E-05 5.4496690513E-09 +HYDROGEN 1. 4.2262733770E-05 -1.4329135220E-05 -1.4289055185E-05 $END -------------------- DATA FROM NSERCH= 17 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0835100572 -0.2011935478 0.2995170655 + CARBON 6.0 2.0835100572 -0.2011935479 0.2995170655 CARBON 6.0 0.7842005658 2.0604155892 -0.6101599376 CARBON 6.0 2.8141075149 0.9337434259 0.0046790485 - CARBON 6.0 2.1597487348 2.0681488192 -0.4543547820 - CARBON 6.0 -3.6160665570 0.9120965705 -0.1168617667 - CARBON 6.0 0.6963839976 -0.2311380498 0.1468157168 - CARBON 6.0 0.0600491374 0.9223398796 -0.3085259586 - OXYGEN 8.0 0.6319311090 -2.4946208283 0.8667841257 - OXYGEN 8.0 -1.9466396805 1.2188717399 1.5983507473 - OXYGEN 8.0 -1.3070765180 -1.5365304957 0.3454929982 - CARBON 6.0 0.0350968568 -1.5061801516 0.4856855034 - CARBON 6.0 -2.2447077592 1.0451603332 0.4436745866 - OXYGEN 8.0 -1.3066429265 0.9773349781 -0.5525678827 - HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924459 - HYDROGEN 1.0 2.5707425530 -1.0866734614 0.6526015027 + CARBON 6.0 2.1597487348 2.0681488191 -0.4543547819 + CARBON 6.0 -3.6160665570 0.9120965704 -0.1168617665 + CARBON 6.0 0.6963839975 -0.2311380498 0.1468157168 + CARBON 6.0 0.0600491374 0.9223398796 -0.3085259587 + OXYGEN 8.0 0.6319311090 -2.4946208282 0.8667841258 + OXYGEN 8.0 -1.9466396804 1.2188717400 1.5983507474 + OXYGEN 8.0 -1.3070765180 -1.5365304957 0.3454929980 + CARBON 6.0 0.0350968568 -1.5061801515 0.4856855034 + CARBON 6.0 -2.2447077592 1.0451603332 0.4436745867 + OXYGEN 8.0 -1.3066429266 0.9773349780 -0.5525678827 + HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924457 + HYDROGEN 1.0 2.5707425529 -1.0866734615 0.6526015027 HYDROGEN 1.0 0.2590614146 2.9227204634 -0.9661128816 - HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610835 - HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352659 - HYDROGEN 1.0 -3.6990583598 -0.0356498679 -0.6302327661 - HYDROGEN 1.0 -4.3418655801 0.9715977794 0.6777671481 - HYDROGEN 1.0 -3.7964633359 1.6966925365 -0.8399391594 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:41 2014 + HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610836 + HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352658 + HYDROGEN 1.0 -3.6990583597 -0.0356498680 -0.6302327660 + HYDROGEN 1.0 -4.3418655801 0.9715977793 0.6777671482 + HYDROGEN 1.0 -3.7964633359 1.6966925364 -0.8399391593 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:06 2014 C9H8O4 -E(RHF)= -644.6756927771, E(NUC)= 786.4092701044, 6 ITERS +E(RHF)= -644.6756927771, E(NUC)= 786.4092701093, 6 ITERS $VEC - 1 1-4.12527960E-07-9.44571453E-05 2.03063687E-04 1.86790024E-04-3.73737336E-05 - 1 2-3.80450619E-03 5.45827674E-04-9.91164018E-04 4.09503002E-04-6.60720052E-06 + 1 1-4.12527962E-07-9.44571453E-05 2.03063687E-04 1.86790024E-04-3.73737337E-05 + 1 2-3.80450619E-03 5.45827675E-04-9.91164018E-04 4.09503002E-04-6.60720052E-06 1 3-5.68771982E-05 5.42356284E-05 3.65858593E-05-6.30577522E-06 8.75237129E-04 1 4-1.23086116E-03-2.65104963E-04-6.15150979E-05-2.44507656E-05-2.00419872E-04 - 1 5 1.26972089E-05-3.17299122E-05 1.18194170E-05 2.02154242E-03-1.11666585E-03 - 1 6-3.16122089E-04-2.81173335E-05 1.52120354E-06 2.23937480E-05-5.58089710E-05 - 1 7 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7.90062319E-03 1.98426121E-02 7.92479722E-04-1.85363655E-03 +47 15 7.29599370E-03 1.82249756E-02-1.74554318E-03 7.61120058E-03-1.93433798E-02 47 16-1.92683340E-02 4.59439805E-02-1.35673677E-02-1.91234414E-02-1.79799309E-02 -47 17 3.99218168E-02-9.33086237E-04 2.55886593E-03-2.38936390E-03 8.06431605E-03 -47 18 9.76389324E-03 4.18288722E-03-1.69461697E-03 4.37483469E-03 8.23848477E-03 -47 19 5.25348880E-04-5.27880979E-04 4.27603276E-04-4.59562640E-03-7.27176910E-03 -47 20-1.00078670E-02-1.68057669E-03-2.30864529E-03 3.53700290E-03-1.16798990E-02 -47 21 3.16730280E-02 5.38981541E-02 1.54492610E-04-5.48205662E-02 2.83163766E-02 +47 17 3.99218168E-02-9.33086237E-04 2.55886593E-03-2.38936391E-03 8.06431605E-03 +47 18 9.76389323E-03 4.18288722E-03-1.69461697E-03 4.37483469E-03 8.23848476E-03 +47 19 5.25348880E-04-5.27880978E-04 4.27603278E-04-4.59562640E-03-7.27176909E-03 +47 20-1.00078670E-02-1.68057669E-03-2.30864530E-03 3.53700290E-03-1.16798990E-02 +47 21 3.16730280E-02 5.38981541E-02 1.54492609E-04-5.48205662E-02 2.83163766E-02 47 22 2.50407434E-02 3.57851807E-03 1.76324357E-02 1.36774141E-02-3.45736437E-02 -47 23 2.61590043E-02 7.21718473E-02 1.39067871E-01-4.57182613E-02 2.06333535E-02 -47 24 6.86607122E-02 1.33008939E-01-2.23738926E-03-2.49001578E-03 8.08005053E-04 -47 25 8.52172796E-04-4.24854675E-04-8.04356384E-03 6.60701765E-04-4.55917736E-04 +47 23 2.61590043E-02 7.21718472E-02 1.39067871E-01-4.57182612E-02 2.06333535E-02 +47 24 6.86607122E-02 1.33008939E-01-2.23738926E-03-2.49001578E-03 8.08005051E-04 +47 25 8.52172792E-04-4.24854675E-04-8.04356383E-03 6.60701767E-04-4.55917734E-04 47 26-1.83189602E-03-1.80405684E-03 4.53879450E-03-2.26321531E-03 2.07183922E-03 47 27-1.12323922E-03 7.29989658E-04-1.37004879E-03 $END $GRAD E= -644.6756927771 GMAX= 0.0003087 GRMS= 0.0000966 -CARBON 6. -3.0874742111E-04 -1.9901958669E-04 -3.6792820919E-05 -CARBON 6. -2.8936464221E-04 -1.5736454249E-04 1.2744597495E-06 -CARBON 6. 8.6056790561E-05 1.4561781978E-04 -2.1948256228E-05 -CARBON 6. 1.0171629500E-04 1.2342296555E-05 3.4070554312E-05 -CARBON 6. -6.3535073313E-05 -5.9477246076E-05 1.5235931056E-05 -CARBON 6. 3.8086863382E-05 -9.3493477637E-05 1.1531378249E-04 -CARBON 6. 3.5079851374E-05 1.8173702635E-04 -8.3824219810E-05 -OXYGEN 8. -4.1564221143E-05 -1.5144421346E-05 1.7672660524E-06 -OXYGEN 8. 7.2418304627E-05 5.2371556346E-05 9.2910150951E-05 -OXYGEN 8. 4.3234156917E-05 7.2342316662E-05 1.2769869223E-06 -CARBON 6. 8.6176775214E-05 5.9256966808E-05 -1.3745741146E-04 -CARBON 6. -1.2217540530E-04 1.8793161276E-04 1.8612225766E-05 -OXYGEN 8. 8.1859346345E-05 -1.7886730228E-04 -7.4099119622E-05 -HYDROGEN 1. -5.5149791115E-05 -1.2050685576E-04 6.6213674540E-05 -HYDROGEN 1. 1.3522702301E-04 8.9642931413E-05 2.2406008974E-05 -HYDROGEN 1. 9.5971071702E-05 4.9462333393E-05 -6.7324627514E-06 -HYDROGEN 1. -2.2931331842E-06 -2.8612992249E-05 1.1670022496E-05 -HYDROGEN 1. 1.3069114342E-05 -4.5539704221E-06 1.2564783463E-05 -HYDROGEN 1. 7.5445573391E-05 4.6626070502E-05 -6.5857946813E-05 -HYDROGEN 1. -1.8516320207E-06 -5.7247166085E-05 2.6330126072E-06 -HYDROGEN 1. 2.0340168616E-05 1.6956637915E-05 3.0763377282E-05 +CARBON 6. -3.0874741872E-04 -1.9901959022E-04 -3.6792818344E-05 +CARBON 6. -2.8936464072E-04 -1.5736454189E-04 1.2744612205E-06 +CARBON 6. 8.6056782614E-05 1.4561782052E-04 -2.1948254528E-05 +CARBON 6. 1.0171630920E-04 1.2342291069E-05 3.4070555519E-05 +CARBON 6. -6.3535052937E-05 -5.9477243759E-05 1.5235940531E-05 +CARBON 6. 3.8086856377E-05 -9.3493473906E-05 1.1531377779E-04 +CARBON 6. 3.5079866907E-05 1.8173701736E-04 -8.3824208221E-05 +OXYGEN 8. -4.1564202198E-05 -1.5144416428E-05 1.7672679027E-06 +OXYGEN 8. 7.2418286376E-05 5.2371568785E-05 9.2910142751E-05 +OXYGEN 8. 4.3234149178E-05 7.2342336259E-05 1.2769808480E-06 +CARBON 6. 8.6176769797E-05 5.9256976680E-05 -1.3745741357E-04 +CARBON 6. -1.2217539962E-04 1.8793161171E-04 1.8612241018E-05 +OXYGEN 8. 8.1859289965E-05 -1.7886731894E-04 -7.4099147955E-05 +HYDROGEN 1. -5.5149793447E-05 -1.2050686082E-04 6.6213676787E-05 +HYDROGEN 1. 1.3522702076E-04 8.9642931937E-05 2.2406008095E-05 +HYDROGEN 1. 9.5971067730E-05 4.9462330397E-05 -6.7324616469E-06 +HYDROGEN 1. -2.2931322966E-06 -2.8612992624E-05 1.1670021028E-05 +HYDROGEN 1. 1.3069115528E-05 -4.5539711882E-06 1.2564785289E-05 +HYDROGEN 1. 7.5445575185E-05 4.6626071070E-05 -6.5857946138E-05 +HYDROGEN 1. -1.8516289389E-06 -5.7247166238E-05 2.6330072642E-06 +HYDROGEN 1. 2.0340169759E-05 1.6956638305E-05 3.0763377796E-05 $END -------------------- DATA FROM NSERCH= 18 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0832977859 -0.2004405006 0.3010900742 - CARBON 6.0 0.7847532259 2.0600796149 -0.6122695052 - CARBON 6.0 2.8141788874 0.9339227042 0.0050539237 - CARBON 6.0 2.1602076209 2.0676892458 -0.4561698239 - CARBON 6.0 -3.6161570830 0.9137639273 -0.1166267153 - CARBON 6.0 0.6961777018 -0.2303152738 0.1479138438 - CARBON 6.0 0.0601425618 0.9226483540 -0.3089853477 - OXYGEN 8.0 0.6314313070 -2.4938478405 0.8675935113 - OXYGEN 8.0 -1.9463689352 1.2140382712 1.5990242097 - OXYGEN 8.0 -1.3071763367 -1.5359276912 0.3443464405 - CARBON 6.0 0.0347207578 -1.5054190320 0.4864256413 - CARBON 6.0 -2.2444946444 1.0440299578 0.4438569527 - OXYGEN 8.0 -1.3066037387 0.9784584773 -0.5525277222 - HYDROGEN 1.0 -1.6782556588 -2.3787412664 0.5960916724 - HYDROGEN 1.0 2.5696745408 -1.0858069892 0.6556608680 - HYDROGEN 1.0 0.2595821845 2.9217318611 -0.9697712447 - HYDROGEN 1.0 3.8782734103 0.9338731438 0.1313714559 - HYDROGEN 1.0 2.7157396610 2.9540937616 -0.6919932759 - HYDROGEN 1.0 -3.7010176458 -0.0332474364 -0.6310939787 - HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589342 - HYDROGEN 1.0 -3.7961640711 1.6998534008 -0.8381484933 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:05:55 2014 + CARBON 6.0 2.0832977858 -0.2004405004 0.3010900745 + CARBON 6.0 0.7847532261 2.0600796149 -0.6122695057 + CARBON 6.0 2.8141788874 0.9339227043 0.0050539238 + CARBON 6.0 2.1602076210 2.0676892457 -0.4561698243 + CARBON 6.0 -3.6161570830 0.9137639277 -0.1166267153 + CARBON 6.0 0.6961777017 -0.2303152736 0.1479138440 + CARBON 6.0 0.0601425619 0.9226483541 -0.3089853478 + OXYGEN 8.0 0.6314313067 -2.4938478404 0.8675935117 + OXYGEN 8.0 -1.9463689351 1.2140382698 1.5990242099 + OXYGEN 8.0 -1.3071763368 -1.5359276911 0.3443464402 + CARBON 6.0 0.0347207577 -1.5054190318 0.4864256414 + CARBON 6.0 -2.2444946443 1.0440299576 0.4438569528 + OXYGEN 8.0 -1.3066037386 0.9784584776 -0.5525277222 + HYDROGEN 1.0 -1.6782556589 -2.3787412664 0.5960916719 + HYDROGEN 1.0 2.5696745406 -1.0858069889 0.6556608686 + HYDROGEN 1.0 0.2595821848 2.9217318610 -0.9697712455 + HYDROGEN 1.0 3.8782734103 0.9338731440 0.1313714562 + HYDROGEN 1.0 2.7157396611 2.9540937614 -0.6919932766 + HYDROGEN 1.0 -3.7010176461 -0.0332474358 -0.6310939792 + HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589343 + HYDROGEN 1.0 -3.7961640710 1.6998534016 -0.8381484928 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:18 2014 C9H8O4 -E(RHF)= -644.6756939896, E(NUC)= 786.4569066868, 6 ITERS +E(RHF)= -644.6756939896, E(NUC)= 786.4569066914, 6 ITERS $VEC - 1 1-4.20506516E-07-9.45109887E-05 2.03101400E-04 1.86643623E-04-3.74075875E-05 - 1 2-3.80368364E-03 5.45246740E-04-9.90159096E-04 4.09367973E-04-6.61792531E-06 - 1 3-5.69448229E-05 5.42080748E-05 3.65614447E-05-6.28397403E-06 8.76561353E-04 - 1 4-1.23327949E-03-2.65389122E-04-6.15668548E-05-2.44387798E-05-2.00320097E-04 + 1 1-4.20506511E-07-9.45109887E-05 2.03101400E-04 1.86643623E-04-3.74075875E-05 + 1 2-3.80368364E-03 5.45246740E-04-9.90159095E-04 4.09367972E-04-6.61792531E-06 + 1 3-5.69448228E-05 5.42080748E-05 3.65614447E-05-6.28397402E-06 8.76561353E-04 + 1 4-1.23327949E-03-2.65389121E-04-6.15668550E-05-2.44387798E-05-2.00320097E-04 1 5 1.26589590E-05-3.16953610E-05 1.18257479E-05 2.02102524E-03-1.11600502E-03 - 1 6-3.15594904E-04-2.77528523E-05 1.52207886E-06 2.24500067E-05-5.58361573E-05 - 1 7 1.76540182E-05-1.23955985E-05 3.29190817E-05-1.41056735E-04 5.58519827E-04 - 1 8-2.03009362E-04 3.30114964E-06 3.18947518E-05 8.74795361E-06-1.55138252E-05 - 1 9 1.55758439E-05-4.99597747E-05-1.13084573E-04 1.19802354E-04-5.67347156E-05 - 1 10 1.49604511E-05 8.97890226E-05-1.56180067E-04 1.77191102E-04-7.18293411E-05 + 1 6-3.15594904E-04-2.77528523E-05 1.52207885E-06 2.24500067E-05-5.58361573E-05 + 1 7 1.76540182E-05-1.23955985E-05 3.29190824E-05-1.41056735E-04 5.58519827E-04 + 1 8-2.03009362E-04 3.30114964E-06 3.18947518E-05 8.74795363E-06-1.55138252E-05 + 1 9 1.55758439E-05-4.99597740E-05-1.13084573E-04 1.19802354E-04-5.67347156E-05 + 1 10 1.49604511E-05 8.97890227E-05-1.56180067E-04 1.77191102E-04-7.18293412E-05 1 11-1.10701102E-03 4.87309638E-03-4.36862341E-03 1.95764737E-03-2.30125555E-05 - 1 12-1.58731821E-04 1.65484402E-05-2.99353150E-05 2.17402750E-06 4.16311618E-03 + 1 12-1.58731821E-04 1.65484401E-05-2.99353149E-05 2.17402749E-06 4.16311618E-03 1 13 1.22371286E-03-3.35233664E-03 1.30717822E-03-6.44654426E-04-4.80352497E-04 1 14 1.02681205E-05-1.02325684E-04 3.40684398E-05 2.31086473E-03 9.14240199E-04 - 1 15 1.15852315E-03-2.70184111E-04 4.62875734E-05 9.86177620E-05 2.82334225E-05 - 1 16-3.84530896E-05-1.04754343E-05-2.87130512E-04-1.20527473E-04 1.82095866E-04 - 1 17 1.26297639E-04 9.95834701E-01 2.35641352E-02 1.36392486E-03-1.34893860E-03 - 1 18 6.43486694E-04-1.46467408E-02-3.92638380E-03 1.21799502E-03-9.11613950E-04 + 1 15 1.15852315E-03-2.70184111E-04 4.62875737E-05 9.86177624E-05 2.82334226E-05 + 1 16-3.84530896E-05-1.04754343E-05-2.87130514E-04-1.20527473E-04 1.82095866E-04 + 1 17 1.26297640E-04 9.95834701E-01 2.35641352E-02 1.36392486E-03-1.34893860E-03 + 1 18 6.43486694E-04-1.46467408E-02-3.92638380E-03 1.21799502E-03-9.11613951E-04 1 19 5.56701503E-05 1.26805856E-04-1.29116518E-04 4.20653636E-05-2.55889085E-05 - 1 20 3.11222987E-03-8.84519679E-03 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7.36663505E-03 1.82753728E-02-1.73903053E-03 7.59081660E-03-1.93052109E-02 +47 16-1.98025374E-02 4.59123722E-02-1.35913618E-02-1.90731256E-02-1.84639750E-02 47 17 3.98983084E-02-9.35380442E-04 2.56298912E-03-2.40278856E-03 8.04717955E-03 -47 18 9.74698042E-03 4.19490308E-03-1.70204319E-03 4.35516564E-03 8.23348102E-03 -47 19 5.35375910E-04-5.50975853E-04 4.32760592E-04-4.64206013E-03-7.26934858E-03 -47 20-1.01311974E-02-1.72408013E-03-2.33085804E-03 3.54196778E-03-1.16651060E-02 -47 21 3.16274848E-02 5.37626590E-02 3.58535738E-04-5.47525289E-02 2.83117313E-02 +47 18 9.74698041E-03 4.19490308E-03-1.70204320E-03 4.35516564E-03 8.23348102E-03 +47 19 5.35375912E-04-5.50975858E-04 4.32760592E-04-4.64206014E-03-7.26934858E-03 +47 20-1.01311974E-02-1.72408015E-03-2.33085805E-03 3.54196779E-03-1.16651060E-02 +47 21 3.16274848E-02 5.37626589E-02 3.58535794E-04-5.47525289E-02 2.83117313E-02 47 22 2.50182847E-02 3.57885444E-03 1.76485940E-02 1.36481575E-02-3.45151431E-02 -47 23 2.62883090E-02 7.26829051E-02 1.39051196E-01-4.54995152E-02 2.08108144E-02 -47 24 6.91708750E-02 1.32987011E-01-2.24449651E-03-2.50188565E-03 8.38276285E-04 -47 25 8.80360428E-04-4.46545112E-04-8.07110399E-03 6.38876192E-04-4.91783019E-04 -47 26-1.83473889E-03-1.82162825E-03 4.57472470E-03-2.24344734E-03 2.04170976E-03 -47 27-1.16024229E-03 6.91557375E-04-1.36466000E-03 +47 23 2.62883090E-02 7.26829052E-02 1.39051196E-01-4.54995151E-02 2.08108145E-02 +47 24 6.91708751E-02 1.32987011E-01-2.24449651E-03-2.50188565E-03 8.38276291E-04 +47 25 8.80360432E-04-4.46545118E-04-8.07110400E-03 6.38876188E-04-4.91783028E-04 +47 26-1.83473889E-03-1.82162826E-03 4.57472471E-03-2.24344734E-03 2.04170976E-03 +47 27-1.16024230E-03 6.91557366E-04-1.36466000E-03 $END $GRAD E= -644.6756939896 GMAX= 0.0001832 GRMS= 0.0000713 -CARBON 6. -1.8321941412E-04 -1.4526482914E-04 -8.6702202203E-05 -CARBON 6. -1.7853564353E-04 -1.0021658948E-04 9.4127294872E-06 -CARBON 6. 4.2584661723E-05 1.2814107612E-04 -3.8639435750E-05 -CARBON 6. 9.5849662809E-05 -1.8435874595E-05 5.5928451367E-05 -CARBON 6. 5.4882643214E-06 -2.9890611004E-05 -6.5111566649E-05 -CARBON 6. 5.1636256391E-05 -3.7143057043E-05 1.7064680632E-04 -CARBON 6. 1.8215321101E-06 1.1773691578E-04 -1.4887004351E-04 -OXYGEN 8. -4.0845224317E-05 4.6110051978E-05 -7.0821287308E-05 -OXYGEN 8. 3.0086063485E-05 9.7706987585E-06 1.0333686042E-05 -OXYGEN 8. -2.9710543487E-06 -3.8480566104E-05 6.5989421272E-05 -CARBON 6. 2.8015881487E-05 -5.3634820375E-05 -3.9362050964E-05 -CARBON 6. -4.8186932837E-05 1.7397186357E-04 2.6543535308E-05 -OXYGEN 8. 4.0259324641E-05 -1.5132318627E-04 2.3297121272E-05 -HYDROGEN 1. 3.4180264424E-05 4.9293066328E-05 -1.1037900309E-05 -HYDROGEN 1. 6.4995783033E-05 5.3466206539E-05 4.3817580643E-05 -HYDROGEN 1. 5.2328390278E-05 2.2562107564E-05 -1.7926075437E-05 -HYDROGEN 1. -5.8983142698E-06 -1.8800929294E-05 3.6255729094E-05 -HYDROGEN 1. -4.7583932694E-06 -1.2334115492E-06 -9.7011286783E-06 -HYDROGEN 1. 3.5533819107E-05 1.6570316262E-05 -2.0729987825E-05 -HYDROGEN 1. -2.4331107979E-06 -6.5442600242E-05 6.0867112189E-06 -HYDROGEN 1. -1.5931812339E-05 4.2244183302E-05 6.0589911280E-05 +CARBON 6. -1.8321940072E-04 -1.4526484016E-04 -8.6702210401E-05 +CARBON 6. -1.7853565032E-04 -1.0021658983E-04 9.4127350189E-06 +CARBON 6. 4.2584666528E-05 1.2814109474E-04 -3.8639443165E-05 +CARBON 6. 9.5849664618E-05 -1.8435875735E-05 5.5928453910E-05 +CARBON 6. 5.4882565439E-06 -2.9890609424E-05 -6.5111573785E-05 +CARBON 6. 5.1636253050E-05 -3.7143046098E-05 1.7064682189E-04 +CARBON 6. 1.8215480047E-06 1.1773692645E-04 -1.4887007610E-04 +OXYGEN 8. -4.0845244407E-05 4.6109990895E-05 -7.0821281709E-05 +OXYGEN 8. 3.0086076889E-05 9.7706850555E-06 1.0333689334E-05 +OXYGEN 8. -2.9710295555E-06 -3.8480599535E-05 6.5989450117E-05 +CARBON 6. 2.8015851409E-05 -5.3634792984E-05 -3.9362058538E-05 +CARBON 6. -4.8186950238E-05 1.7397187240E-04 2.6543530834E-05 +OXYGEN 8. 4.0259363180E-05 -1.5132317574E-04 2.3297129932E-05 +HYDROGEN 1. 3.4180268939E-05 4.9293078612E-05 -1.1037910469E-05 +HYDROGEN 1. 6.4995776513E-05 5.3466214149E-05 4.3817582639E-05 +HYDROGEN 1. 5.2328390502E-05 2.2562110214E-05 -1.7926079582E-05 +HYDROGEN 1. -5.8983165209E-06 -1.8800928145E-05 3.6255734363E-05 +HYDROGEN 1. -4.7583971618E-06 -1.2334112388E-06 -9.7011328495E-06 +HYDROGEN 1. 3.5533816684E-05 1.6570314522E-05 -2.0729982373E-05 +HYDROGEN 1. -2.4331189003E-06 -6.5442601931E-05 6.0867118983E-06 +HYDROGEN 1. -1.5931815373E-05 4.2244184889E-05 6.0589914594E-05 $END -------------------- DATA FROM NSERCH= 19 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0834244154 -0.2001745028 0.3014847649 + CARBON 6.0 2.0834244154 -0.2001745029 0.3014847649 CARBON 6.0 0.7850287545 2.0600278713 -0.6128495158 - CARBON 6.0 2.8143225718 0.9338945432 0.0049230012 - CARBON 6.0 2.1603843037 2.0675400505 -0.4569110268 - CARBON 6.0 -3.6163411473 0.9146952481 -0.1166741815 - CARBON 6.0 0.6961963417 -0.2300017817 0.1482623467 + CARBON 6.0 2.8143225717 0.9338945431 0.0049230012 + CARBON 6.0 2.1603843037 2.0675400504 -0.4569110267 + CARBON 6.0 -3.6163411472 0.9146952480 -0.1166741815 + CARBON 6.0 0.6961963417 -0.2300017817 0.1482623466 CARBON 6.0 0.0602381722 0.9227105979 -0.3089876032 - OXYGEN 8.0 0.6313491475 -2.4935980839 0.8681062803 - OXYGEN 8.0 -1.9466545294 1.2120402547 1.5992719853 - OXYGEN 8.0 -1.3071640245 -1.5356672281 0.3439203339 - CARBON 6.0 0.0346599379 -1.5051233843 0.4867953987 - CARBON 6.0 -2.2445387128 1.0434408804 0.4438491645 - OXYGEN 8.0 -1.3065616420 0.9789382709 -0.5524088360 + OXYGEN 8.0 0.6313491476 -2.4935980837 0.8681062804 + OXYGEN 8.0 -1.9466545295 1.2120402549 1.5992719853 + OXYGEN 8.0 -1.3071640245 -1.5356672281 0.3439203337 + CARBON 6.0 0.0346599379 -1.5051233843 0.4867953986 + CARBON 6.0 -2.2445387128 1.0434408805 0.4438491645 + OXYGEN 8.0 -1.3065616421 0.9789382708 -0.5524088359 HYDROGEN 1.0 -1.6785589121 -2.3786160316 0.5951544106 - HYDROGEN 1.0 2.5691613441 -1.0857673565 0.6563783025 - HYDROGEN 1.0 0.2595276807 2.9213333769 -0.9707176460 - HYDROGEN 1.0 3.8784254456 0.9340216381 0.1312070028 - HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045926 - HYDROGEN 1.0 -3.7024398494 -0.0320051003 -0.6315470943 - HYDROGEN 1.0 -4.3413517929 0.9740515226 0.6787303100 - HYDROGEN 1.0 -3.7958927975 1.7013500743 -0.8376959578 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:07 2014 + HYDROGEN 1.0 2.5691613441 -1.0857673566 0.6563783024 + HYDROGEN 1.0 0.2595276808 2.9213333770 -0.9707176459 + HYDROGEN 1.0 3.8784254456 0.9340216379 0.1312070029 + HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045924 + HYDROGEN 1.0 -3.7024398492 -0.0320051004 -0.6315470943 + HYDROGEN 1.0 -4.3413517929 0.9740515223 0.6787303100 + HYDROGEN 1.0 -3.7958927975 1.7013500742 -0.8376959578 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:29 2014 C9H8O4 -E(RHF)= -644.6756945051, E(NUC)= 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+HYDROGEN 1. 7.5588646382E-06 7.9434685087E-06 -1.4020273445E-05 +HYDROGEN 1. -1.3938742240E-06 -6.4973623805E-05 8.3965899561E-06 +HYDROGEN 1. -3.5965657957E-05 4.8651054228E-05 6.3172759527E-05 $END -------------------- DATA FROM NSERCH= 20 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0835554473 -0.2000857165 0.3015387844 - CARBON 6.0 0.7850942109 2.0600542719 -0.6129242891 - CARBON 6.0 2.8143812543 0.9338194349 0.0046950051 - CARBON 6.0 2.1603713238 2.0674956198 -0.4572405383 - CARBON 6.0 -3.6164612675 0.9154303867 -0.1167533158 - CARBON 6.0 0.6962139606 -0.2299102534 0.1483409723 - CARBON 6.0 0.0602638705 0.9226811092 -0.3088767676 - OXYGEN 8.0 0.6313531176 -2.4933486445 0.8686661701 - OXYGEN 8.0 -1.9468507732 1.2111342707 1.5994044100 - OXYGEN 8.0 -1.3070457298 -1.5357483458 0.3434610140 - CARBON 6.0 0.0346921961 -1.5050330349 0.4869709609 - CARBON 6.0 -2.2445880255 1.0430977785 0.4438622774 + CARBON 6.0 2.0835554474 -0.2000857166 0.3015387842 + CARBON 6.0 0.7850942109 2.0600542720 -0.6129242889 + CARBON 6.0 2.8143812543 0.9338194348 0.0046950049 + CARBON 6.0 2.1603713238 2.0674956199 -0.4572405382 + CARBON 6.0 -3.6164612675 0.9154303870 -0.1167533159 + CARBON 6.0 0.6962139606 -0.2299102535 0.1483409722 + CARBON 6.0 0.0602638705 0.9226811092 -0.3088767675 + OXYGEN 8.0 0.6313531176 -2.4933486445 0.8686661703 + OXYGEN 8.0 -1.9468507734 1.2111342708 1.5994044100 + OXYGEN 8.0 -1.3070457297 -1.5357483460 0.3434610139 + CARBON 6.0 0.0346921962 -1.5050330349 0.4869709610 + CARBON 6.0 -2.2445880256 1.0430977785 0.4438622774 OXYGEN 8.0 -1.3065531176 0.9791015780 -0.5523007559 - HYDROGEN 1.0 -1.6784294741 -2.3786427903 0.5945348726 - HYDROGEN 1.0 2.5689476601 -1.0858993533 0.6563543943 - HYDROGEN 1.0 0.2592908900 2.9211808503 -0.9707829355 - HYDROGEN 1.0 3.8785171436 0.9340966359 0.1307002193 - HYDROGEN 1.0 2.7160551143 2.9536015777 -0.6938403517 - HYDROGEN 1.0 -3.7034942474 -0.0311774837 -0.6316716611 - HYDROGEN 1.0 -4.3414089085 0.9754466392 0.6786531455 - HYDROGEN 1.0 -3.7953392115 1.7021954691 -0.8378309551 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:19 2014 + HYDROGEN 1.0 -1.6784294740 -2.3786427905 0.5945348727 + HYDROGEN 1.0 2.5689476602 -1.0858993535 0.6563543940 + HYDROGEN 1.0 0.2592908899 2.9211808504 -0.9707829351 + HYDROGEN 1.0 3.8785171437 0.9340966359 0.1307002189 + HYDROGEN 1.0 2.7160551143 2.9536015778 -0.6938403515 + HYDROGEN 1.0 -3.7034942476 -0.0311774835 -0.6316716613 + HYDROGEN 1.0 -4.3414089086 0.9754466396 0.6786531453 + HYDROGEN 1.0 -3.7953392114 1.7021954694 -0.8378309552 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:39 2014 C9H8O4 -E(RHF)= -644.6756948751, E(NUC)= 786.4595293810, 5 ITERS +E(RHF)= -644.6756948751, E(NUC)= 786.4595293703, 5 ITERS $VEC - 1 1-4.02199661E-07-9.43719630E-05 2.03127830E-04 1.86450297E-04-3.75231349E-05 - 1 2-3.80292159E-03 5.44972691E-04-9.88662862E-04 4.08904244E-04-6.61765839E-06 - 1 3-5.69553350E-05 5.42292681E-05 3.65624329E-05-6.32300052E-06 8.76223597E-04 - 1 4-1.23531497E-03-2.65220535E-04-6.08432795E-05-2.44243576E-05-2.00241866E-04 - 1 5 1.26737011E-05-3.16407736E-05 1.18378866E-05 2.02014125E-03-1.11548003E-03 - 1 6-3.15396797E-04-2.70883963E-05 1.52247805E-06 2.24728575E-05-5.58706334E-05 - 1 7 1.76266464E-05-1.23524737E-05 3.49498690E-05-1.41656370E-04 5.58358059E-04 - 1 8-2.03659645E-04 3.27545148E-06 3.16988926E-05 8.87974335E-06-1.55339946E-05 - 1 9 1.55755541E-05-4.72337891E-05-1.12055850E-04 1.20324040E-04-5.60652977E-05 + 1 1-4.02199658E-07-9.43719630E-05 2.03127830E-04 1.86450297E-04-3.75231350E-05 + 1 2-3.80292159E-03 5.44972691E-04-9.88662862E-04 4.08904243E-04-6.61765839E-06 + 1 3-5.69553350E-05 5.42292681E-05 3.65624329E-05-6.32300053E-06 8.76223597E-04 + 1 4-1.23531497E-03-2.65220535E-04-6.08432793E-05-2.44243576E-05-2.00241866E-04 + 1 5 1.26737011E-05-3.16407736E-05 1.18378866E-05 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9.4266154270E-06 +HYDROGEN 1. -4.2068406639E-05 4.5323189066E-05 5.3412419052E-05 $END -------------------- DATA FROM NSERCH= 21 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0836655607 -0.1999686584 0.3016089622 - CARBON 6.0 0.7851183523 2.0601082177 -0.6130123477 - CARBON 6.0 2.8144168136 0.9337248167 0.0043271085 - CARBON 6.0 2.1603257251 2.0674422340 -0.4577232408 - CARBON 6.0 -3.6165915544 0.9165808520 -0.1168095507 + CARBON 6.0 2.0836655608 -0.1999686585 0.3016089620 + CARBON 6.0 0.7851183523 2.0601082177 -0.6130123476 + CARBON 6.0 2.8144168136 0.9337248167 0.0043271084 + CARBON 6.0 2.1603257252 2.0674422340 -0.4577232407 + CARBON 6.0 -3.6165915543 0.9165808517 -0.1168095508 CARBON 6.0 0.6962082751 -0.2298130906 0.1484025134 - CARBON 6.0 0.0602682113 0.9226727534 -0.3087294818 - OXYGEN 8.0 0.6313589435 -2.4928715195 0.8698948833 + CARBON 6.0 0.0602682114 0.9226727535 -0.3087294818 + OXYGEN 8.0 0.6313589435 -2.4928715195 0.8698948831 OXYGEN 8.0 -1.9469962284 1.2099159875 1.5997026338 - OXYGEN 8.0 -1.3068503511 -1.5361215964 0.3422782653 - CARBON 6.0 0.0347507670 -1.5049345804 0.4871485695 + OXYGEN 8.0 -1.3068503511 -1.5361215962 0.3422782657 + CARBON 6.0 0.0347507669 -1.5049345804 0.4871485695 CARBON 6.0 -2.2446501112 1.0426392957 0.4440150228 - OXYGEN 8.0 -1.3065759178 0.9792922133 -0.5521239817 - HYDROGEN 1.0 -1.6782242907 -2.3790810658 0.5931989203 - HYDROGEN 1.0 2.5688324672 -1.0859891527 0.6562209141 - HYDROGEN 1.0 0.2590307690 2.9210821298 -0.9708179814 - HYDROGEN 1.0 3.8786054853 0.9341420740 0.1298836114 - HYDROGEN 1.0 2.7161579915 2.9533800437 -0.6945968437 - HYDROGEN 1.0 -3.7049355373 -0.0300391250 -0.6315232289 - HYDROGEN 1.0 -4.3416174520 0.9779745689 0.6784067123 - HYDROGEN 1.0 -3.7941032422 1.7032501605 -0.8383329426 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:31 2014 + OXYGEN 8.0 -1.3065759178 0.9792922134 -0.5521239817 + HYDROGEN 1.0 -1.6782242910 -2.3790810655 0.5931989209 + HYDROGEN 1.0 2.5688324672 -1.0859891528 0.6562209139 + HYDROGEN 1.0 0.2590307690 2.9210821299 -0.9708179812 + HYDROGEN 1.0 3.8786054853 0.9341420739 0.1298836113 + HYDROGEN 1.0 2.7161579916 2.9533800438 -0.6945968435 + HYDROGEN 1.0 -3.7049355369 -0.0300391251 -0.6315232293 + HYDROGEN 1.0 -4.3416174520 0.9779745681 0.6784067122 + HYDROGEN 1.0 -3.7941032424 1.7032501604 -0.8383329424 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:10:49 2014 C9H8O4 -E(RHF)= -644.6756954229, E(NUC)= 786.4543590117, 5 ITERS +E(RHF)= -644.6756954229, E(NUC)= 786.4543590131, 5 ITERS $VEC - 1 1-3.89913665E-07-9.42924396E-05 2.03149863E-04 1.86383329E-04-3.76244174E-05 - 1 2-3.80341282E-03 5.45223658E-04-9.88614495E-04 4.08753414E-04-6.61810465E-06 + 1 1-3.89913667E-07-9.42924396E-05 2.03149863E-04 1.86383329E-04-3.76244174E-05 + 1 2-3.80341282E-03 5.45223657E-04-9.88614495E-04 4.08753414E-04-6.61810464E-06 1 3-5.69644087E-05 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8.73813012E-04-4.32305112E-04-8.03631172E-03 6.43180444E-04-4.61548204E-04 -47 26-1.86786196E-03-1.86594428E-03 4.59411448E-03-2.18452889E-03 2.02052696E-03 -47 27-1.19039144E-03 6.61954679E-04-1.39188714E-03 +47 24 6.94458736E-02 1.32951500E-01-2.23783655E-03-2.48171896E-03 8.53681265E-04 +47 25 8.73813013E-04-4.32305111E-04-8.03631171E-03 6.43180445E-04-4.61548205E-04 +47 26-1.86786195E-03-1.86594428E-03 4.59411448E-03-2.18452890E-03 2.02052696E-03 +47 27-1.19039144E-03 6.61954680E-04-1.39188713E-03 $END $GRAD E= -644.6756954229 GMAX= 0.0002080 GRMS= 0.0000635 -CARBON 6. 2.0801156437E-04 1.2107040876E-04 -9.7076117045E-07 -CARBON 6. 1.8471989646E-04 1.1279887214E-04 6.1637882194E-06 -CARBON 6. -4.6796309320E-05 -1.3271633987E-04 1.8358320038E-05 -CARBON 6. -9.5972509620E-05 2.5168450046E-05 -1.3491899226E-05 -CARBON 6. 2.1432814180E-05 4.3803451282E-05 5.0463538771E-06 -CARBON 6. -7.7131072798E-05 1.0077499012E-04 3.6390109089E-05 -CARBON 6. 1.4835760171E-05 -1.5689465123E-04 -5.0028003019E-05 -OXYGEN 8. 3.5053752616E-05 -3.2006063740E-05 -6.5332112708E-05 -OXYGEN 8. -3.8070699454E-05 9.7168913498E-05 -3.7033481309E-05 -OXYGEN 8. -2.6138532402E-05 1.6379944260E-05 5.7101506149E-05 -CARBON 6. -2.2792050365E-05 -2.2259900962E-05 1.6504649268E-05 -CARBON 6. 5.5614883379E-05 -1.0698633192E-04 -1.5719063166E-05 -OXYGEN 8. -4.7324726697E-05 -4.4965827127E-05 6.4682110670E-05 -HYDROGEN 1. 6.9684350434E-06 1.8458407038E-05 -2.3662853827E-05 -HYDROGEN 1. -7.8934238084E-05 -4.0828990424E-05 1.1681808330E-05 -HYDROGEN 1. -5.3447836381E-05 -3.5498130127E-05 -1.2090040967E-05 -HYDROGEN 1. -1.7798063310E-06 3.4592646005E-05 1.4537431788E-05 -HYDROGEN 1. 2.4605133175E-06 -5.7115267784E-06 -1.1744324551E-05 -HYDROGEN 1. -1.0784130629E-05 1.9409411019E-05 -4.7222180944E-05 -HYDROGEN 1. 7.1526500035E-06 -4.7987287837E-05 9.6620914891E-06 -HYDROGEN 1. -3.7078360801E-05 3.6229567213E-05 3.7166546729E-05 +CARBON 6. 2.0801154809E-04 1.2107040354E-04 -9.7077419643E-07 +CARBON 6. 1.8471988040E-04 1.1279886297E-04 6.1637891743E-06 +CARBON 6. -4.6796312737E-05 -1.3271632575E-04 1.8358317872E-05 +CARBON 6. -9.5972508096E-05 2.5168434547E-05 -1.3491893041E-05 +CARBON 6. 2.1432811928E-05 4.3803447012E-05 5.0463501218E-06 +CARBON 6. -7.7131058082E-05 1.0077498441E-04 3.6390113206E-05 +CARBON 6. 1.4835756611E-05 -1.5689464228E-04 -5.0028008504E-05 +OXYGEN 8. 3.5053769908E-05 -3.2006094304E-05 -6.5332105664E-05 +OXYGEN 8. -3.8070693695E-05 9.7168902255E-05 -3.7033455190E-05 +OXYGEN 8. -2.6138514536E-05 1.6380005018E-05 5.7101492835E-05 +CARBON 6. -2.2792045115E-05 -2.2259884505E-05 1.6504646667E-05 +CARBON 6. 5.5614886889E-05 -1.0698631061E-04 -1.5719084172E-05 +OXYGEN 8. -4.7324719877E-05 -4.4965829389E-05 6.4682100460E-05 +HYDROGEN 1. 6.9684034934E-06 1.8458351355E-05 -2.3662835688E-05 +HYDROGEN 1. -7.8934232077E-05 -4.0828992040E-05 1.1681813710E-05 +HYDROGEN 1. -5.3447833311E-05 -3.5498126433E-05 -1.2090041044E-05 +HYDROGEN 1. -1.7798039472E-06 3.4592643308E-05 1.4537432591E-05 +HYDROGEN 1. 2.4605114888E-06 -5.7115235371E-06 -1.1744324978E-05 +HYDROGEN 1. -1.0784130656E-05 1.9409410588E-05 -4.7222180074E-05 +HYDROGEN 1. 7.1526476668E-06 -4.7987290208E-05 9.6620930996E-06 +HYDROGEN 1. -3.7078361492E-05 3.6229566831E-05 3.7166547531E-05 $END -------------------- DATA FROM NSERCH= 22 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.0836648687 -0.1997162610 0.3018433402 - CARBON 6.0 0.7851537602 2.0601900477 -0.6133613979 - CARBON 6.0 2.8144381823 0.9336554031 0.0037702445 - CARBON 6.0 2.1603403201 2.0673388270 -0.4586280844 - CARBON 6.0 -3.6166439636 0.9182470972 -0.1167515775 - CARBON 6.0 0.6961288029 -0.2295988084 0.1485379039 - CARBON 6.0 0.0602572103 0.9228135418 -0.3086071197 - OXYGEN 8.0 0.6310646504 -2.4919038051 0.8723590081 - OXYGEN 8.0 -1.9469105965 1.2076656243 1.6003425760 - OXYGEN 8.0 -1.3065730468 -1.5368760918 0.3397287581 - CARBON 6.0 0.0347102971 -1.5046923311 0.4873911903 - CARBON 6.0 -2.2446357143 1.0418843747 0.4444432519 - OXYGEN 8.0 -1.3066111404 0.9797223511 -0.5518325593 - HYDROGEN 1.0 -1.6778259669 -2.3799390666 0.5903567398 - HYDROGEN 1.0 2.5688011976 -1.0858401709 0.6562276663 - HYDROGEN 1.0 0.2589303369 2.9210619851 -0.9712036576 - HYDROGEN 1.0 3.8786953766 0.9340953512 0.1287480857 - HYDROGEN 1.0 2.7164120310 2.9529816749 -0.6960404732 - HYDROGEN 1.0 -3.7068516509 -0.0285753639 -0.6308240563 - HYDROGEN 1.0 -4.3419251449 0.9820258081 0.6780204906 - HYDROGEN 1.0 -3.7918502391 1.7045287549 -0.8392492834 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:44 2014 + CARBON 6.0 0.7851537603 2.0601900477 -0.6133613980 + CARBON 6.0 2.8144381824 0.9336554031 0.0037702444 + CARBON 6.0 2.1603403202 2.0673388270 -0.4586280846 + CARBON 6.0 -3.6166439635 0.9182470969 -0.1167515774 + CARBON 6.0 0.6961288029 -0.2295988083 0.1485379039 + CARBON 6.0 0.0602572104 0.9228135420 -0.3086071196 + OXYGEN 8.0 0.6310646502 -2.4919038049 0.8723590085 + OXYGEN 8.0 -1.9469105965 1.2076656241 1.6003425761 + OXYGEN 8.0 -1.3065730470 -1.5368760918 0.3397287577 + CARBON 6.0 0.0347102969 -1.5046923310 0.4873911904 + CARBON 6.0 -2.2446357143 1.0418843745 0.4444432520 + OXYGEN 8.0 -1.3066111404 0.9797223513 -0.5518325592 + HYDROGEN 1.0 -1.6778259672 -2.3799390666 0.5903567395 + HYDROGEN 1.0 2.5688011975 -1.0858401710 0.6562276663 + HYDROGEN 1.0 0.2589303370 2.9210619851 -0.9712036576 + HYDROGEN 1.0 3.8786953767 0.9340953511 0.1287480854 + HYDROGEN 1.0 2.7164120313 2.9529816748 -0.6960404734 + HYDROGEN 1.0 -3.7068516508 -0.0285753642 -0.6308240562 + HYDROGEN 1.0 -4.3419251448 0.9820258078 0.6780204907 + HYDROGEN 1.0 -3.7918502391 1.7045287545 -0.8392492834 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:01 2014 C9H8O4 -E(RHF)= -644.6756962613, E(NUC)= 786.4547518842, 6 ITERS +E(RHF)= -644.6756962613, E(NUC)= 786.4547518862, 6 ITERS $VEC - 1 1-3.75924289E-07-9.42147433E-05 2.03200082E-04 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-4.5845826626E-05 -2.2137089972E-04 3.3949475460E-05 -CARBON 6. -1.6531530730E-04 6.1778589546E-05 -6.0163597081E-05 -CARBON 6. -9.5048419467E-06 7.8402861567E-05 5.3406705111E-05 -CARBON 6. -1.4086618363E-04 1.0623613039E-04 -3.1256672909E-05 -CARBON 6. 2.6674329107E-05 -1.9464830134E-04 7.1854745797E-06 -OXYGEN 8. 1.2358737597E-05 -1.8372819627E-05 -5.5628072868E-05 -OXYGEN 8. -3.4129048047E-05 1.7036560928E-04 -2.5866651668E-05 -OXYGEN 8. -3.8929282353E-05 -2.5773660279E-05 7.6091373838E-05 -CARBON 6. -1.5447369927E-06 -2.1742185479E-05 -1.7120941382E-06 -CARBON 6. 5.7614698529E-05 -2.8539855831E-04 -1.4467066467E-07 -OXYGEN 8. -4.8142288898E-05 -5.2768606792E-06 2.8882323555E-05 -HYDROGEN 1. 2.6420550834E-05 4.5019428007E-05 -4.0973878045E-05 -HYDROGEN 1. -8.0079396189E-05 -5.4081367468E-05 -2.7394335154E-05 -HYDROGEN 1. -6.2380786020E-05 -4.1556525247E-05 -8.5985050653E-06 -HYDROGEN 1. 3.8971529366E-07 5.0506457050E-05 -2.0865518083E-06 -HYDROGEN 1. 2.0173871704E-05 -1.5281052000E-05 -5.1115092531E-06 -HYDROGEN 1. -5.8501136456E-06 3.4029999689E-05 -7.4807554684E-05 -HYDROGEN 1. 1.0632248270E-05 -2.9071268031E-05 6.6375429079E-06 -HYDROGEN 1. -2.0146676130E-05 2.3231193494E-05 1.6767095587E-05 +CARBON 6. 2.5941098857E-04 1.9172627888E-04 1.0506694533E-04 +CARBON 6. 2.3905939193E-04 1.5127699443E-04 5.7571669345E-06 +CARBON 6. -4.5845826272E-05 -2.2137091047E-04 3.3949477623E-05 +CARBON 6. -1.6531530797E-04 6.1778600410E-05 -6.0163606084E-05 +CARBON 6. -9.5048366338E-06 7.8402863239E-05 5.3406717822E-05 +CARBON 6. -1.4086619179E-04 1.0623614871E-04 -3.1256688082E-05 +CARBON 6. 2.6674330528E-05 -1.9464832330E-04 7.1854985524E-06 +OXYGEN 8. 1.2358761702E-05 -1.8372886241E-05 -5.5628059989E-05 +OXYGEN 8. -3.4129050010E-05 1.7036561835E-04 -2.5866635645E-05 +OXYGEN 8. -3.8929283698E-05 -2.5773605878E-05 7.6091345427E-05 +CARBON 6. -1.5447242447E-06 -2.1742127013E-05 -1.7121139180E-06 +CARBON 6. 5.7614710160E-05 -2.8539858761E-04 -1.4469196885E-07 +OXYGEN 8. -4.8142316963E-05 -5.2768630757E-06 2.8882328399E-05 +HYDROGEN 1. 2.6420499891E-05 4.5019350823E-05 -4.0973854260E-05 +HYDROGEN 1. -8.0079405537E-05 -5.4081370081E-05 -2.7394341811E-05 +HYDROGEN 1. -6.2380790373E-05 -4.1556529688E-05 -8.5985027622E-06 +HYDROGEN 1. 3.8971643186E-07 5.0506462382E-05 -2.0865564488E-06 +HYDROGEN 1. 2.0173875566E-05 -1.5281051419E-05 -5.1115074636E-06 +HYDROGEN 1. -5.8501154660E-06 3.4030001488E-05 -7.4807558071E-05 +HYDROGEN 1. 1.0632249630E-05 -2.9071266382E-05 6.6375416991E-06 +HYDROGEN 1. -2.0146674620E-05 2.3231191191E-05 1.6767093812E-05 $END -------------------- DATA FROM NSERCH= 23 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0834785331 -0.1994593155 0.3021127049 - CARBON 6.0 0.7853015819 2.0603212347 -0.6139204411 - CARBON 6.0 2.8144942897 0.9335201755 0.0030513588 - CARBON 6.0 2.1605762539 2.0671228776 -0.4598039680 - CARBON 6.0 -3.6165829528 0.9197321557 -0.1165469040 - CARBON 6.0 0.6959728351 -0.2292592605 0.1486881867 - CARBON 6.0 0.0602486307 0.9232285221 -0.3085650517 - OXYGEN 8.0 0.6304367490 -2.4904260558 0.8758434918 - OXYGEN 8.0 -1.9466160834 1.2045388962 1.6012680969 - OXYGEN 8.0 -1.3063409072 -1.5376929496 0.3360791512 - CARBON 6.0 0.0345005596 -1.5042402896 0.4876834574 - CARBON 6.0 -2.2445522345 1.0409438541 0.4450925431 - OXYGEN 8.0 -1.3066420342 0.9805577394 -0.5514610864 - HYDROGEN 1.0 -1.6775453893 -2.3808877587 0.5864519434 - HYDROGEN 1.0 2.5688057088 -1.0855565777 0.6563005179 - HYDROGEN 1.0 0.2592843935 2.9212830120 -0.9718381306 - HYDROGEN 1.0 3.8788178000 0.9336472321 0.1274454403 - HYDROGEN 1.0 2.7169188706 2.9524053019 -0.6979175937 - HYDROGEN 1.0 -3.7086152562 -0.0275896299 -0.6294330693 - HYDROGEN 1.0 -4.3422582357 0.9863851553 0.6776091210 - HYDROGEN 1.0 -3.7892073409 1.7052384659 -0.8404747478 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:06:58 2014 + CARBON 6.0 2.0834785331 -0.1994593155 0.3021127048 + CARBON 6.0 0.7853015820 2.0603212349 -0.6139204410 + CARBON 6.0 2.8144942897 0.9335201754 0.0030513587 + CARBON 6.0 2.1605762539 2.0671228776 -0.4598039679 + CARBON 6.0 -3.6165829528 0.9197321554 -0.1165469040 + CARBON 6.0 0.6959728351 -0.2292592605 0.1486881866 + CARBON 6.0 0.0602486308 0.9232285222 -0.3085650516 + OXYGEN 8.0 0.6304367490 -2.4904260558 0.8758434916 + OXYGEN 8.0 -1.9466160834 1.2045388961 1.6012680968 + OXYGEN 8.0 -1.3063409074 -1.5376929493 0.3360791517 + CARBON 6.0 0.0345005595 -1.5042402895 0.4876834575 + CARBON 6.0 -2.2445522345 1.0409438540 0.4450925429 + OXYGEN 8.0 -1.3066420341 0.9805577395 -0.5514610865 + HYDROGEN 1.0 -1.6775453895 -2.3808877585 0.5864519441 + HYDROGEN 1.0 2.5688057087 -1.0855565778 0.6563005176 + HYDROGEN 1.0 0.2592843936 2.9212830122 -0.9718381304 + HYDROGEN 1.0 3.8788178001 0.9336472320 0.1274454401 + HYDROGEN 1.0 2.7169188707 2.9524053019 -0.6979175935 + HYDROGEN 1.0 -3.7086152559 -0.0275896299 -0.6294330699 + HYDROGEN 1.0 -4.3422582357 0.9863851543 0.6776091211 + HYDROGEN 1.0 -3.7892073413 1.7052384660 -0.8404747474 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:13 2014 C9H8O4 -E(RHF)= -644.6756973466, E(NUC)= 786.4652014314, 7 ITERS +E(RHF)= -644.6756973466, E(NUC)= 786.4652014347, 7 ITERS $VEC - 1 1-3.73233130E-07-9.42198826E-05 2.03270562E-04 1.86252849E-04-3.80659915E-05 + 1 1-3.73233129E-07-9.42198826E-05 2.03270562E-04 1.86252849E-04-3.80659915E-05 1 2-3.80615260E-03 5.46414083E-04-9.89575860E-04 4.08070526E-04-6.63327738E-06 1 3-5.70716459E-05 5.41749260E-05 3.64700235E-05-6.49937350E-06 8.79382432E-04 - 1 4-1.23538646E-03-2.65017819E-04-5.56972387E-05-2.44342157E-05-2.00349751E-04 + 1 4-1.23538646E-03-2.65017819E-04-5.56972388E-05-2.44342157E-05-2.00349751E-04 1 5 1.27163217E-05-3.15940387E-05 1.19858640E-05 2.02136101E-03-1.11711907E-03 - 1 6-3.14730391E-04-2.48579938E-05 1.54028454E-06 2.25800150E-05-5.58764955E-05 - 1 7 1.77601266E-05-1.20882597E-05 3.34891858E-05-1.40637389E-04 5.58205583E-04 - 1 8-2.05861149E-04 3.20176567E-06 3.09229258E-05 9.05161635E-06-1.50737408E-05 - 1 9 1.53567931E-05-4.30240434E-05-1.11074204E-04 1.17990733E-04-5.44464455E-05 + 1 6-3.14730392E-04-2.48579938E-05 1.54028454E-06 2.25800150E-05-5.58764955E-05 + 1 7 1.77601266E-05-1.20882597E-05 3.34891860E-05-1.40637389E-04 5.58205583E-04 + 1 8-2.05861149E-04 3.20176568E-06 3.09229259E-05 9.05161635E-06-1.50737408E-05 + 1 9 1.53567932E-05-4.30240434E-05-1.11074204E-04 1.17990734E-04-5.44464456E-05 1 10 1.50462052E-05 9.02956492E-05-1.56176909E-04 1.76917667E-04-7.31451171E-05 1 11-1.11846849E-03 4.87572415E-03-4.36698777E-03 1.98204575E-03-2.29929582E-05 - 1 12-1.58490365E-04 1.62357100E-05-2.92295805E-05 3.28893984E-06 4.17252618E-03 - 1 13 1.22445232E-03-3.36289375E-03 1.30098813E-03-6.44814229E-04-4.80288445E-04 + 1 12-1.58490365E-04 1.62357099E-05-2.92295805E-05 3.28893982E-06 4.17252618E-03 + 1 13 1.22445232E-03-3.36289375E-03 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6.38173710E-04-1.45446659E-03 +47 23 2.63537949E-02 7.32959800E-02 1.39081800E-01-4.53277688E-02 2.08685931E-02 +47 24 6.98077853E-02 1.33002954E-01-2.21431300E-03-2.42475989E-03 8.74517235E-04 +47 25 8.35474663E-04-4.20739495E-04-7.99833600E-03 6.66940393E-04-3.82636181E-04 +47 26-1.93533992E-03-1.94411836E-03 4.63124191E-03-2.04857811E-03 2.00317000E-03 +47 27-1.25666577E-03 6.38173707E-04-1.45446658E-03 $END $GRAD E= -644.6756973466 GMAX= 0.0004485 GRMS= 0.0001029 -CARBON 6. 1.9015009712E-04 2.0061166847E-04 2.3333400289E-04 -CARBON 6. 1.9475006898E-04 1.3010137632E-04 6.7413273579E-06 -CARBON 6. -2.1859915924E-05 -2.3301509781E-04 2.6106383312E-05 -CARBON 6. -1.7368589528E-04 7.8452581297E-05 -9.4065070275E-05 -CARBON 6. -4.3653502887E-05 1.0581547442E-04 8.4885093280E-05 -CARBON 6. -1.5116659981E-04 6.1392935517E-05 -7.8333157427E-05 -CARBON 6. 3.0577096324E-05 -1.4053569164E-04 4.0762911098E-05 -OXYGEN 8. -4.7107970862E-06 1.3928314026E-05 -4.2661417547E-05 -OXYGEN 8. -1.1752823367E-05 2.3851359015E-04 -4.4392154849E-06 -OXYGEN 8. -3.8683400791E-05 1.2589726928E-06 7.6721187319E-05 -CARBON 6. 3.8667510391E-05 -3.3009045499E-05 -3.3552344580E-05 -CARBON 6. 2.8705892835E-05 -4.4850611241E-04 3.0300559139E-05 -OXYGEN 8. -2.8816707773E-05 2.2757558758E-05 -2.0270790859E-05 -HYDROGEN 1. 2.0364811328E-05 1.1665864904E-05 -4.1407813258E-05 -HYDROGEN 1. -4.0283917795E-05 -5.1676755977E-05 -7.2066457003E-05 -HYDROGEN 1. -4.4050832852E-05 -3.1363249934E-05 -5.7728817559E-06 -HYDROGEN 1. 5.2167537915E-07 4.7405624043E-05 -1.5308301604E-05 -HYDROGEN 1. 3.2820295397E-05 -2.3273670734E-05 8.6947402409E-07 -HYDROGEN 1. 9.4191408326E-06 4.6678685295E-05 -9.4984510627E-05 -HYDROGEN 1. 9.5954391422E-06 -9.1906053344E-06 1.7962690328E-06 -HYDROGEN 1. 3.0923629576E-06 1.1987571870E-05 1.3447529649E-06 +CARBON 6. 1.9015012027E-04 2.0061167451E-04 2.3333399037E-04 +CARBON 6. 1.9475008546E-04 1.3010138326E-04 6.7413294513E-06 +CARBON 6. -2.1859920974E-05 -2.3301511871E-04 2.6106387590E-05 +CARBON 6. -1.7368590725E-04 7.8452583370E-05 -9.4065070344E-05 +CARBON 6. -4.3653499147E-05 1.0581547189E-04 8.4885104958E-05 +CARBON 6. -1.5116661072E-04 6.1392954311E-05 -7.8333163018E-05 +CARBON 6. 3.0577111275E-05 -1.4053569458E-04 4.0762933801E-05 +OXYGEN 8. -4.7107607067E-06 1.3928271503E-05 -4.2661400427E-05 +OXYGEN 8. -1.1752819655E-05 2.3851358061E-04 -4.4391940588E-06 +OXYGEN 8. -3.8683385833E-05 1.2590321230E-06 7.6721168115E-05 +CARBON 6. 3.8667500204E-05 -3.3008988369E-05 -3.3552354156E-05 +CARBON 6. 2.8705889378E-05 -4.4850611126E-04 3.0300523502E-05 +OXYGEN 8. -2.8816707393E-05 2.2757567808E-05 -2.0270814613E-05 +HYDROGEN 1. 2.0364775253E-05 1.1665796050E-05 -4.1407790763E-05 +HYDROGEN 1. -4.0283928565E-05 -5.1676759805E-05 -7.2066453618E-05 +HYDROGEN 1. -4.4050840923E-05 -3.1363251399E-05 -5.7728824741E-06 +HYDROGEN 1. 5.2167537716E-07 4.7405627520E-05 -1.5308301191E-05 +HYDROGEN 1. 3.2820292921E-05 -2.3273672109E-05 8.6947352460E-07 +HYDROGEN 1. 9.4191378003E-06 4.6678688601E-05 -9.4984511873E-05 +HYDROGEN 1. 9.5954363701E-06 -9.1906079202E-06 1.7962693425E-06 +HYDROGEN 1. 3.0923607555E-06 1.1987569430E-05 1.3447516817E-06 $END -------------------- DATA FROM NSERCH= 24 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0830898264 -0.1991119390 0.3023670318 - CARBON 6.0 0.7856952613 2.0605603938 -0.6148733352 - CARBON 6.0 2.8146709037 0.9333326087 0.0019779437 - CARBON 6.0 2.1611944923 2.0667792471 -0.4615171903 - CARBON 6.0 -3.6163611806 0.9211133026 -0.1160857889 - CARBON 6.0 0.6957265733 -0.2286522075 0.1488717240 - CARBON 6.0 0.0602946082 0.9240831326 -0.3086558751 - OXYGEN 8.0 0.6290519328 -2.4881218500 0.8812401103 - OXYGEN 8.0 -1.9460372880 1.1994501261 1.6026648111 - OXYGEN 8.0 -1.3061550101 -1.5386055569 0.3305643869 - CARBON 6.0 0.0339661637 -1.5033815729 0.4881668379 - CARBON 6.0 -2.2443177902 1.0396429174 0.4460332418 - OXYGEN 8.0 -1.3066186805 0.9821690457 -0.5509493223 - HYDROGEN 1.0 -1.6774425887 -2.3818562741 0.5806930577 - HYDROGEN 1.0 2.5687361925 -1.0850531647 0.6564904215 - HYDROGEN 1.0 0.2602703947 2.9218219154 -0.9729284309 - HYDROGEN 1.0 3.8790645903 0.9326958805 0.1257616937 - HYDROGEN 1.0 2.7178206575 2.9516124504 -0.7006428379 - HYDROGEN 1.0 -3.7104405529 -0.0271566766 -0.6269218411 - HYDROGEN 1.0 -4.3425036450 0.9914411496 0.6773118551 - HYDROGEN 1.0 -3.7860410888 1.7052817883 -0.8420871837 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:07:13 2014 + CARBON 6.0 2.0830898266 -0.1991119391 0.3023670316 + CARBON 6.0 0.7856952611 2.0605603937 -0.6148733348 + CARBON 6.0 2.8146709037 0.9333326089 0.0019779438 + CARBON 6.0 2.1611944921 2.0667792472 -0.4615171898 + CARBON 6.0 -3.6163611806 0.9211133020 -0.1160857889 + CARBON 6.0 0.6957265734 -0.2286522078 0.1488717240 + CARBON 6.0 0.0602946082 0.9240831324 -0.3086558750 + OXYGEN 8.0 0.6290519329 -2.4881218508 0.8812401092 + OXYGEN 8.0 -1.9460372880 1.1994501280 1.6026648107 + OXYGEN 8.0 -1.3061550101 -1.5386055568 0.3305643878 + CARBON 6.0 0.0339661639 -1.5033815733 0.4881668377 + CARBON 6.0 -2.2443177903 1.0396429180 0.4460332416 + OXYGEN 8.0 -1.3066186805 0.9821690451 -0.5509493223 + HYDROGEN 1.0 -1.6774425889 -2.3818562739 0.5806930587 + HYDROGEN 1.0 2.5687361928 -1.0850531648 0.6564904212 + HYDROGEN 1.0 0.2602703944 2.9218219153 -0.9729284303 + HYDROGEN 1.0 3.8790645903 0.9326958809 0.1257616940 + HYDROGEN 1.0 2.7178206571 2.9516124508 -0.7006428370 + HYDROGEN 1.0 -3.7104405521 -0.0271566771 -0.6269218414 + HYDROGEN 1.0 -4.3425036449 0.9914411479 0.6773118554 + HYDROGEN 1.0 -3.7860410899 1.7052817879 -0.8420871832 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:26 2014 C9H8O4 -E(RHF)= -644.6756988488, E(NUC)= 786.4927389724, 7 ITERS +E(RHF)= -644.6756988488, E(NUC)= 786.4927389556, 7 ITERS $VEC - 1 1-3.79485734E-07-9.42821385E-05 2.03377744E-04 1.86129529E-04-3.84936877E-05 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5.44701674E-04-4.81906867E-03-7.22425514E-03 +47 20-1.07808328E-02-2.00334470E-03-2.30640457E-03 3.54271386E-03-1.16208180E-02 +47 21 3.15012038E-02 5.35172750E-02 9.38196318E-04-5.45609063E-02 2.82667266E-02 +47 22 2.49219048E-02 3.46737834E-03 1.76787914E-02 1.35913187E-02-3.43875692E-02 +47 23 2.64316781E-02 7.36564187E-02 1.39172029E-01-4.52412656E-02 2.09614642E-02 +47 24 7.01749863E-02 1.33087891E-01-2.19146930E-03-2.37020058E-03 8.95348530E-04 +47 25 8.05690922E-04-4.22534338E-04-7.98165260E-03 6.82782493E-04-3.35271579E-04 +47 26-1.98450205E-03-1.99759839E-03 4.66797773E-03-1.92559687E-03 1.97769922E-03 +47 27-1.33095245E-03 6.22955547E-04-1.49565208E-03 $END $GRAD E= -644.6756988488 GMAX= 0.0005634 GRMS= 0.0001075 -CARBON 6. 1.3571493814E-06 1.4742113122E-04 3.7799490734E-04 -CARBON 6. 4.1792169964E-05 3.9375257847E-05 9.8430967496E-06 -CARBON 6. 2.2035156664E-05 -1.3224148465E-04 -1.6554810361E-05 -CARBON 6. -9.5624682002E-05 5.3000019381E-05 -1.0311228446E-04 -CARBON 6. -6.9679349501E-05 1.2224674578E-04 9.7123051481E-05 -CARBON 6. -8.9598415928E-05 -1.5933851662E-05 -1.0723428552E-04 -CARBON 6. 2.0433893791E-05 1.0813166469E-05 4.6372504497E-05 -OXYGEN 8. -3.4474007251E-05 1.9877974492E-05 -1.3437360189E-05 -OXYGEN 8. 1.6502256824E-05 2.8149019475E-04 1.3023862924E-05 -OXYGEN 8. -2.8033938416E-05 4.1865971457E-06 9.3805236818E-05 -CARBON 6. 6.7484117284E-05 -2.5191758094E-05 -8.9387726407E-05 -CARBON 6. -8.5775720529E-06 -5.6341141576E-04 6.0363473937E-05 -OXYGEN 8. 8.5235253022E-06 3.5955373942E-05 -6.2060354482E-05 -HYDROGEN 1. 1.7209875127E-05 -1.1063056818E-05 -4.8617959424E-05 -HYDROGEN 1. 3.0355474780E-05 -2.8857850533E-05 -1.2373129744E-04 -HYDROGEN 1. 1.1650196690E-06 -4.2642141102E-06 -2.8293312734E-06 -HYDROGEN 1. 2.0053339242E-06 2.2202661936E-05 -2.3068889596E-05 -HYDROGEN 1. 3.4928648757E-05 -2.2562591481E-05 2.3760179606E-06 -HYDROGEN 1. 2.9763983036E-05 5.4358105802E-05 -1.0051267162E-04 -HYDROGEN 1. 3.7454512005E-06 9.3911680619E-06 -5.0603531366E-06 -HYDROGEN 1. 2.8685921202E-05 3.2078366369E-06 -5.2948333088E-06 +CARBON 6. 1.3571766015E-06 1.4742111951E-04 3.7799486302E-04 +CARBON 6. 4.1792180141E-05 3.9375263021E-05 9.8430888224E-06 +CARBON 6. 2.2035149486E-05 -1.3224146492E-04 -1.6554819518E-05 +CARBON 6. -9.5624687976E-05 5.3000019538E-05 -1.0311226942E-04 +CARBON 6. -6.9679334794E-05 1.2224673594E-04 9.7123035360E-05 +CARBON 6. -8.9598410247E-05 -1.5933832620E-05 -1.0723426895E-04 +CARBON 6. 2.0433909293E-05 1.0813164646E-05 4.6372518443E-05 +OXYGEN 8. -3.4473983349E-05 1.9877860480E-05 -1.3437325910E-05 +OXYGEN 8. 1.6502256630E-05 2.8149017091E-04 1.3023842278E-05 +OXYGEN 8. -2.8033907709E-05 4.1866482706E-06 9.3805205949E-05 +CARBON 6. 6.7484078808E-05 -2.5191710397E-05 -8.9387738192E-05 +CARBON 6. -8.5775845131E-06 -5.6341135114E-04 6.0363477843E-05 +OXYGEN 8. 8.5235191252E-06 3.5955359174E-05 -6.2060340573E-05 +HYDROGEN 1. 1.7209845018E-05 -1.1063102328E-05 -4.8617938739E-05 +HYDROGEN 1. 3.0355460251E-05 -2.8857846309E-05 -1.2373128351E-04 +HYDROGEN 1. 1.1650159734E-06 -4.2642145514E-06 -2.8293332098E-06 +HYDROGEN 1. 2.0053336707E-06 2.2202665158E-05 -2.3068885296E-05 +HYDROGEN 1. 3.4928644321E-05 -2.2562586164E-05 2.3760147290E-06 +HYDROGEN 1. 2.9763977253E-05 5.4358098280E-05 -1.0051266216E-04 +HYDROGEN 1. 3.7454500443E-06 9.3911601418E-06 -5.0603532758E-06 +HYDROGEN 1. 2.8685911333E-05 3.2078440591E-06 -5.2948258809E-06 $END -------------------- DATA FROM NSERCH= 25 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0826030164 -0.1989072742 0.3023158204 - CARBON 6.0 0.7863831172 2.0609049025 -0.6159297774 - CARBON 6.0 2.8149917923 0.9329373878 0.0006973506 - CARBON 6.0 2.1621667650 2.0663145676 -0.4633043420 - CARBON 6.0 -3.6160673620 0.9217407120 -0.1154481333 - CARBON 6.0 0.6954292793 -0.2278813828 0.1489478608 - CARBON 6.0 0.0604214477 0.9252441436 -0.3088699476 - OXYGEN 8.0 0.6272164755 -2.4852345636 0.8875420908 - OXYGEN 8.0 -1.9454078782 1.1932633161 1.6042193777 - OXYGEN 8.0 -1.3060972038 -1.5392136605 0.3243559697 - CARBON 6.0 0.0331597452 -1.5021725727 0.4887917392 - CARBON 6.0 -2.2440136919 1.0383250220 0.4470035494 - OXYGEN 8.0 -1.3065338289 0.9844370330 -0.5504005300 - HYDROGEN 1.0 -1.6777060350 -2.3823626534 0.5745232857 - HYDROGEN 1.0 2.5683768460 -1.0847271691 0.6565761330 - HYDROGEN 1.0 0.2617584012 2.9226371442 -0.9740209196 - HYDROGEN 1.0 3.8794413130 0.9311994352 0.1239688121 - HYDROGEN 1.0 2.7190439928 2.9507260593 -0.7034058979 - HYDROGEN 1.0 -3.7117871164 -0.0278508419 -0.6236122166 - HYDROGEN 1.0 -4.3425347405 0.9955704682 0.6773328101 - HYDROGEN 1.0 -3.7835310467 1.7041407686 -0.8437802171 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:07:27 2014 + CARBON 6.0 2.0826030162 -0.1989072743 0.3023158204 + CARBON 6.0 0.7863831174 2.0609049026 -0.6159297776 + CARBON 6.0 2.8149917924 0.9329373876 0.0006973504 + CARBON 6.0 2.1621667653 2.0663145674 -0.4633043423 + CARBON 6.0 -3.6160673619 0.9217407118 -0.1154481331 + CARBON 6.0 0.6954292791 -0.2278813826 0.1489478610 + CARBON 6.0 0.0604214477 0.9252441439 -0.3088699476 + OXYGEN 8.0 0.6272164752 -2.4852345629 0.8875420919 + OXYGEN 8.0 -1.9454078779 1.1932633150 1.6042193779 + OXYGEN 8.0 -1.3060972039 -1.5392136606 0.3243559685 + CARBON 6.0 0.0331597450 -1.5021725724 0.4887917393 + CARBON 6.0 -2.2440136918 1.0383250217 0.4470035495 + OXYGEN 8.0 -1.3065338289 0.9844370335 -0.5504005300 + HYDROGEN 1.0 -1.6777060350 -2.3823626535 0.5745232845 + HYDROGEN 1.0 2.5683768457 -1.0847271691 0.6565761331 + HYDROGEN 1.0 0.2617584017 2.9226371444 -0.9740209200 + HYDROGEN 1.0 3.8794413130 0.9311994347 0.1239688120 + HYDROGEN 1.0 2.7190439932 2.9507260589 -0.7034058985 + HYDROGEN 1.0 -3.7117871163 -0.0278508423 -0.6236122162 + HYDROGEN 1.0 -4.3425347405 0.9955704679 0.6773328103 + HYDROGEN 1.0 -3.7835310467 1.7041407683 -0.8437802169 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:38 2014 C9H8O4 -E(RHF)= -644.6757005434, E(NUC)= 786.5377699333, 7 ITERS +E(RHF)= -644.6757005434, E(NUC)= 786.5377699529, 7 ITERS $VEC - 1 1-3.97495585E-07-9.44035249E-05 2.03501210E-04 1.85901977E-04-3.90408440E-05 - 1 2-3.80895315E-03 5.47234515E-04-9.91909254E-04 4.05719206E-04-6.67883985E-06 - 1 3-5.73885727E-05 5.39944615E-05 3.63066395E-05-6.74570579E-06 8.86102880E-04 - 1 4-1.23381364E-03-2.64493319E-04-4.79332567E-05-2.44633657E-05-2.00551541E-04 + 1 1-3.97495599E-07-9.44035250E-05 2.03501210E-04 1.85901976E-04-3.90408441E-05 + 1 2-3.80895315E-03 5.47234516E-04-9.91909255E-04 4.05719206E-04-6.67883986E-06 + 1 3-5.73885727E-05 5.39944615E-05 3.63066395E-05-6.74570581E-06 8.86102881E-04 + 1 4-1.23381364E-03-2.64493319E-04-4.79332559E-05-2.44633658E-05-2.00551541E-04 1 5 1.26818236E-05-3.15041466E-05 1.22863129E-05 2.02316041E-03-1.11907028E-03 - 1 6-3.12367744E-04-2.26208297E-05 1.55818100E-06 2.27099541E-05-5.58055013E-05 - 1 7 1.79766833E-05-1.16610757E-05 2.83284106E-05-1.38455064E-04 5.58415362E-04 - 1 8-2.09407019E-04 3.17943724E-06 3.03561269E-05 9.07315604E-06-1.44340274E-05 - 1 9 1.51137889E-05-4.12605018E-05-1.11879018E-04 1.15524802E-04-5.45424304E-05 - 1 10 1.50334828E-05 9.02630069E-05-1.55826212E-04 1.76427934E-04-7.47773242E-05 - 1 11-1.11220029E-03 4.87217307E-03-4.35668561E-03 2.01040733E-03-2.30081048E-05 - 1 12-1.58356815E-04 1.59431337E-05-2.84001928E-05 4.78723502E-06 4.16691422E-03 + 1 6-3.12367743E-04-2.26208295E-05 1.55818100E-06 2.27099541E-05-5.58055013E-05 + 1 7 1.79766834E-05-1.16610756E-05 2.83284095E-05-1.38455064E-04 5.58415362E-04 + 1 8-2.09407019E-04 3.17943725E-06 3.03561269E-05 9.07315601E-06-1.44340274E-05 + 1 9 1.51137889E-05-4.12605023E-05-1.11879018E-04 1.15524802E-04-5.45424306E-05 + 1 10 1.50334828E-05 9.02630068E-05-1.55826212E-04 1.76427934E-04-7.47773244E-05 + 1 11-1.11220029E-03 4.87217307E-03-4.35668560E-03 2.01040733E-03-2.30081048E-05 + 1 12-1.58356814E-04 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9.83203334E-02 3.10857274E-01 -46 11-1.40447357E-02-3.26391002E-02 8.84973583E-02 2.80027677E-01 3.99207383E-04 -46 12-8.82508397E-04-3.43412395E-03 2.98796052E-02 7.61193519E-02 1.24649650E-03 -46 13-7.23823673E-03 9.65916146E-03 4.84957460E-02 7.67886488E-05-3.24493198E-04 -46 14 1.93807639E-02-5.63626075E-02-1.64610685E-01-1.34365176E-04 1.57959958E-02 -46 15-4.75495807E-02-1.38700588E-01 1.28501978E-03-3.55432710E-03-1.35519464E-02 -46 16 2.37901508E-02-1.12200762E-02-3.09768367E-03-8.77953473E-03 1.95101747E-02 -46 17-8.11335001E-03 1.04965261E-04-3.53077157E-04 2.25572337E-03-7.58477464E-03 -46 18-2.07423052E-02 1.04006044E-04 2.09596805E-03-5.81416626E-03-1.52363579E-02 -46 19-4.64399035E-04 1.35032891E-03 9.33147164E-04 2.98550867E-03 4.92428589E-04 -46 20 2.67251411E-03 4.20271212E-03-4.95879176E-03-2.03966871E-02 3.16918916E-03 -46 21-8.34322712E-03-1.20988003E-02 9.09242954E-03 1.36543122E-02-8.84217315E-03 -46 22-4.59656574E-03 9.39670520E-04 1.86091840E-03-3.80417679E-03 8.89065113E-03 -46 23-9.55112104E-03-2.87289136E-02-3.05207491E-02 1.75527377E-02-8.57701970E-03 -46 24-2.52973037E-02-2.82953170E-02 3.40169823E-04 4.18211681E-04-9.10786566E-04 -46 25 9.00880067E-05-2.88151798E-04-1.09132023E-04-5.58511467E-04-7.36305386E-04 -46 26 1.26108976E-03 1.27635771E-03 1.59017404E-03 6.02593227E-03-7.60463754E-04 -46 27 1.78131535E-03-9.85765846E-04-2.46004869E-03 -47 1-1.18269951E-04 1.53033994E-03-2.64205339E-02 7.34698538E-02 2.19754166E-01 -47 2 3.98248727E-03-2.15793143E-02 6.39187694E-02 1.85038581E-01 1.66939222E-03 -47 3-2.37533633E-03 3.16624978E-02-7.35787008E-02-2.33140465E-01-1.92523677E-02 -47 4 2.02423985E-02-5.08128607E-02-2.02965364E-01-3.85798575E-05 1.27688009E-03 -47 5-3.26073497E-02 9.87295425E-02 2.84100993E-01-5.55998840E-03-2.45325377E-02 -47 6 8.32162741E-02 2.42671813E-01-7.60295178E-04 2.21874177E-03-1.02801644E-02 -47 7 1.61407904E-02 5.16580430E-02 9.98403745E-03-8.82952265E-03 1.00979041E-02 -47 8 4.38719902E-02 3.84471619E-04-7.95918856E-04-1.02480989E-02-4.60069465E-03 -47 9-7.36713733E-03 1.36134152E-02-8.57576751E-03-3.53020203E-03-6.87306033E-04 -47 10-7.76753263E-04 2.51820613E-03 7.01955581E-03-1.93176647E-02-7.18159410E-02 -47 11-3.16331321E-03 2.19619960E-03-3.19910088E-02-6.25723433E-02-2.10957210E-03 -47 12 7.57216850E-03 1.59303789E-02-9.85626093E-02-2.82006528E-01 5.69744231E-03 -47 13 5.15880075E-02-7.10530358E-02-2.09828012E-01-1.16560447E-04 3.20010524E-04 -47 14-3.14049595E-03 8.36425529E-03 2.00433077E-02 1.18019751E-03-2.51927487E-03 -47 15 7.83855617E-03 1.83478814E-02-1.71431232E-03 7.51274972E-03-1.92802273E-02 -47 16-2.18231882E-02 4.57799992E-02-1.36436691E-02-1.90002085E-02-2.02517416E-02 -47 17 3.97865849E-02-8.88901720E-04 2.42550735E-03-2.91803845E-03 8.08860697E-03 -47 18 9.69506832E-03 3.96664505E-03-1.95731735E-03 4.41982683E-03 8.21871196E-03 -47 19 5.71731409E-04-5.60303746E-04 5.99489250E-04-4.87466247E-03-7.19135273E-03 -47 20-1.10734581E-02-2.11699541E-03-2.30214711E-03 3.55184067E-03-1.16085977E-02 -47 21 3.14546565E-02 5.34247833E-02 1.22017991E-03-5.45167925E-02 2.82979459E-02 -47 22 2.49130893E-02 3.42916244E-03 1.76448638E-02 1.35732373E-02-3.43518941E-02 -47 23 2.65388233E-02 7.40748207E-02 1.39290382E-01-4.51335933E-02 2.10964566E-02 -47 24 7.05996746E-02 1.33198174E-01-2.16119853E-03-2.29945294E-03 9.19521885E-04 -47 25 7.74283361E-04-4.30348694E-04-7.96965471E-03 6.96551349E-04-3.00565674E-04 -47 26-2.03010435E-03-2.04193315E-03 4.71001085E-03-1.78097647E-03 1.93874276E-03 -47 27-1.42879268E-03 6.10022358E-04-1.53156782E-03 +46 1-2.50056199E-04 7.20923788E-04-2.07286299E-02 6.11208339E-02 1.77193699E-01 +46 2 2.73394781E-03-1.76326781E-02 4.64452620E-02 1.28817750E-01-1.02005719E-03 +46 3 1.15668612E-03 1.86277856E-02-7.52813972E-02-2.04684403E-01 1.12612426E-02 +46 4 1.65329015E-02-6.46431720E-02-1.68107284E-01-8.60948516E-05-1.70102343E-06 +46 5 9.90804467E-03-3.27458345E-02-9.08966867E-02 2.66308556E-04 8.38603702E-03 +46 6-2.57603304E-02-7.12804963E-02 4.00616767E-04-1.62465645E-03 3.38588043E-02 +46 7-9.27273500E-02-2.72703523E-01-7.57148303E-04 2.77356360E-02-7.60552603E-02 +46 8-2.25686552E-01 5.73148842E-04-1.45755963E-03-1.40978318E-03-1.56783512E-03 +46 9-9.64520363E-04-4.39497150E-03 1.42037172E-03 3.33652801E-03-2.69186310E-03 +46 10 6.76979485E-04 7.58936622E-04-3.52465925E-02 9.83203334E-02 3.10857274E-01 +46 11-1.40447357E-02-3.26391004E-02 8.84973583E-02 2.80027677E-01 3.99207386E-04 +46 12-8.82508399E-04-3.43412395E-03 2.98796053E-02 7.61193518E-02 1.24649645E-03 +46 13-7.23823668E-03 9.65916152E-03 4.84957459E-02 7.67886545E-05-3.24493210E-04 +46 14 1.93807640E-02-5.63626077E-02-1.64610685E-01-1.34365240E-04 1.57959959E-02 +46 15-4.75495809E-02-1.38700588E-01 1.28501978E-03-3.55432711E-03-1.35519465E-02 +46 16 2.37901508E-02-1.12200762E-02-3.09768371E-03-8.77953481E-03 1.95101747E-02 +46 17-8.11334996E-03 1.04965253E-04-3.53077138E-04 2.25572340E-03-7.58477461E-03 +46 18-2.07423052E-02 1.04006106E-04 2.09596808E-03-5.81416623E-03-1.52363579E-02 +46 19-4.64399036E-04 1.35032892E-03 9.33147166E-04 2.98550870E-03 4.92428579E-04 +46 20 2.67251411E-03 4.20271218E-03-4.95879183E-03-2.03966870E-02 3.16918915E-03 +46 21-8.34322711E-03-1.20988003E-02 9.09242953E-03 1.36543122E-02-8.84217314E-03 +46 22-4.59656575E-03 9.39670518E-04 1.86091845E-03-3.80417679E-03 8.89065112E-03 +46 23-9.55112105E-03-2.87289136E-02-3.05207490E-02 1.75527377E-02-8.57701971E-03 +46 24-2.52973037E-02-2.82953169E-02 3.40169795E-04 4.18211669E-04-9.10786579E-04 +46 25 9.00880233E-05-2.88151807E-04-1.09132043E-04-5.58511470E-04-7.36305408E-04 +46 26 1.26108977E-03 1.27635772E-03 1.59017404E-03 6.02593227E-03-7.60463755E-04 +46 27 1.78131536E-03-9.85765838E-04-2.46004868E-03 +47 1-1.18269949E-04 1.53033994E-03-2.64205339E-02 7.34698538E-02 2.19754166E-01 +47 2 3.98248721E-03-2.15793142E-02 6.39187695E-02 1.85038581E-01 1.66939222E-03 +47 3-2.37533633E-03 3.16624978E-02-7.35787009E-02-2.33140465E-01-1.92523677E-02 +47 4 2.02423985E-02-5.08128608E-02-2.02965364E-01-3.85798550E-05 1.27688009E-03 +47 5-3.26073497E-02 9.87295426E-02 2.84100993E-01-5.55998841E-03-2.45325377E-02 +47 6 8.32162741E-02 2.42671813E-01-7.60295180E-04 2.21874177E-03-1.02801644E-02 +47 7 1.61407904E-02 5.16580430E-02 9.98403746E-03-8.82952266E-03 1.00979041E-02 +47 8 4.38719902E-02 3.84471618E-04-7.95918855E-04-1.02480989E-02-4.60069466E-03 +47 9-7.36713733E-03 1.36134152E-02-8.57576751E-03-3.53020203E-03-6.87306018E-04 +47 10-7.76753267E-04 2.51820613E-03 7.01955579E-03-1.93176647E-02-7.18159410E-02 +47 11-3.16331315E-03 2.19619964E-03-3.19910089E-02-6.25723433E-02-2.10957209E-03 +47 12 7.57216849E-03 1.59303789E-02-9.85626093E-02-2.82006528E-01 5.69744232E-03 +47 13 5.15880074E-02-7.10530358E-02-2.09828012E-01-1.16560447E-04 3.20010519E-04 +47 14-3.14049599E-03 8.36425531E-03 2.00433076E-02 1.18019754E-03-2.51927491E-03 +47 15 7.83855619E-03 1.83478814E-02-1.71431232E-03 7.51274972E-03-1.92802272E-02 +47 16-2.18231883E-02 4.57799992E-02-1.36436691E-02-1.90002085E-02-2.02517417E-02 +47 17 3.97865849E-02-8.88901716E-04 2.42550733E-03-2.91803849E-03 8.08860697E-03 +47 18 9.69506832E-03 3.96664502E-03-1.95731737E-03 4.41982683E-03 8.21871196E-03 +47 19 5.71731408E-04-5.60303740E-04 5.99489265E-04-4.87466248E-03-7.19135273E-03 +47 20-1.10734581E-02-2.11699543E-03-2.30214709E-03 3.55184066E-03-1.16085977E-02 +47 21 3.14546565E-02 5.34247832E-02 1.22017997E-03-5.45167925E-02 2.82979459E-02 +47 22 2.49130893E-02 3.42916243E-03 1.76448638E-02 1.35732373E-02-3.43518941E-02 +47 23 2.65388233E-02 7.40748208E-02 1.39290382E-01-4.51335933E-02 2.10964566E-02 +47 24 7.05996747E-02 1.33198174E-01-2.16119853E-03-2.29945293E-03 9.19521898E-04 +47 25 7.74283365E-04-4.30348693E-04-7.96965470E-03 6.96551347E-04-3.00565671E-04 +47 26-2.03010435E-03-2.04193315E-03 4.71001085E-03-1.78097646E-03 1.93874276E-03 +47 27-1.42879269E-03 6.10022353E-04-1.53156783E-03 $END $GRAD E= -644.6757005434 GMAX= 0.0005430 GRMS= 0.0001188 -CARBON 6. -2.2799059696E-04 5.6941708553E-05 4.7234852048E-04 -CARBON 6. -1.4761935617E-04 -8.0536504166E-05 9.4363507585E-06 -CARBON 6. 5.9207933409E-05 3.6034659042E-05 -7.2357009972E-05 -CARBON 6. 4.1756809054E-05 -9.2681042625E-06 -7.9819014318E-05 -CARBON 6. -7.2631079893E-05 1.1204550312E-04 7.9716954985E-05 -CARBON 6. 3.4218723970E-05 -1.1050082617E-04 -1.0382109350E-04 -CARBON 6. 1.4871559275E-06 1.9049482518E-04 2.5569240676E-05 -OXYGEN 8. -3.5485775443E-05 3.9188188225E-05 1.2396191502E-05 -OXYGEN 8. 3.6767881719E-05 2.6231692860E-04 1.6191135210E-05 -OXYGEN 8. -5.7728785204E-06 5.4148241442E-05 9.5853200391E-05 -CARBON 6. 6.8459619641E-05 -2.9743405899E-05 -1.3290639224E-04 -CARBON 6. -3.8058992165E-05 -5.4301234515E-04 8.3091759134E-05 -OXYGEN 8. 3.9124428387E-05 2.6522057857E-05 -8.0644843907E-05 -HYDROGEN 1. 8.2828542509E-07 -5.8772365818E-05 -4.6290547295E-05 -HYDROGEN 1. 9.8378401036E-05 -8.6497089097E-06 -1.5592412858E-04 -HYDROGEN 1. 4.9124751296E-05 2.6877492970E-05 1.8816591390E-06 -HYDROGEN 1. 1.2875453433E-06 -1.9569905206E-05 -2.2889599002E-05 -HYDROGEN 1. 1.7925931913E-05 -1.2855642425E-05 -2.0811417229E-06 -HYDROGEN 1. 4.1122100715E-05 4.8872131045E-05 -8.6169704897E-05 -HYDROGEN 1. -1.7716935984E-06 1.7246930932E-05 -1.0320284787E-05 -HYDROGEN 1. 3.9640825418E-05 2.2201451792E-06 -3.2612501628E-06 +CARBON 6. -2.2799067163E-04 5.6941674138E-05 4.7234850838E-04 +CARBON 6. -1.4761942724E-04 -8.0536546554E-05 9.4363463771E-06 +CARBON 6. 5.9207939143E-05 3.6034703891E-05 -7.2357033402E-05 +CARBON 6. 4.1756861694E-05 -9.2681296808E-06 -7.9818990858E-05 +CARBON 6. -7.2631094684E-05 1.1204549517E-04 7.9716943889E-05 +CARBON 6. 3.4218758199E-05 -1.1050086216E-04 -1.0382105744E-04 +CARBON 6. 1.4871278964E-06 1.9049488670E-04 2.5569254739E-05 +OXYGEN 8. -3.5485778702E-05 3.9188269476E-05 1.2396163271E-05 +OXYGEN 8. 3.6767898957E-05 2.6231692542E-04 1.6191155303E-05 +OXYGEN 8. -5.7728895302E-06 5.4148256931E-05 9.5853199341E-05 +CARBON 6. 6.8459642490E-05 -2.9743463900E-05 -1.3290638615E-04 +CARBON 6. -3.8059001701E-05 -5.4301231666E-04 8.3091751213E-05 +OXYGEN 8. 3.9124451365E-05 2.6522039834E-05 -8.0644879580E-05 +HYDROGEN 1. 8.2829487701E-07 -5.8772358829E-05 -4.6290549023E-05 +HYDROGEN 1. 9.8378425503E-05 -8.6497080218E-06 -1.5592412315E-04 +HYDROGEN 1. 4.9124763916E-05 2.6877497875E-05 1.8816583032E-06 +HYDROGEN 1. 1.2875441297E-06 -1.9569918089E-05 -2.2889590300E-05 +HYDROGEN 1. 1.7925927052E-05 -1.2855643547E-05 -2.0811453743E-06 +HYDROGEN 1. 4.1122105653E-05 4.8872130103E-05 -8.6169698788E-05 +HYDROGEN 1. -1.7717004959E-06 1.7246928896E-05 -1.0320283239E-05 +HYDROGEN 1. 3.9640827689E-05 2.2201441967E-06 -3.2612468131E-06 $END -------------------- DATA FROM NSERCH= 26 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0821692730 -0.1988694164 0.3016680540 - CARBON 6.0 0.7874207528 2.0614616828 -0.6169420534 - CARBON 6.0 2.8155184550 0.9323249133 -0.0009280274 - CARBON 6.0 2.1634748378 2.0658483400 -0.4650690064 - CARBON 6.0 -3.6156973178 0.9214638523 -0.1146256906 - CARBON 6.0 0.6951144422 -0.2269575222 0.1487926946 - CARBON 6.0 0.0606912319 0.9266828512 -0.3091740031 - OXYGEN 8.0 0.6247011871 -2.4818062822 0.8950011613 - OXYGEN 8.0 -1.9447915101 1.1859284624 1.6058963550 - OXYGEN 8.0 -1.3061651868 -1.5395321239 0.3173943474 - CARBON 6.0 0.0320480267 -1.5006045711 0.4896150485 - CARBON 6.0 -2.2436214576 1.0370396860 0.4479455590 - OXYGEN 8.0 -1.3063325613 0.9874425525 -0.5497939501 - HYDROGEN 1.0 -1.6783985956 -2.3822550478 0.5680939991 - HYDROGEN 1.0 2.5676802923 -1.0847008072 0.6562529558 - HYDROGEN 1.0 0.2635908674 2.9237827015 -0.9747831300 - HYDROGEN 1.0 3.8800250923 0.9293015891 0.1218248756 - HYDROGEN 1.0 2.7206057524 2.9498967518 -0.7059316275 - HYDROGEN 1.0 -3.7126345013 -0.0299553197 -0.6192431584 - HYDROGEN 1.0 -4.3422855155 0.9987185744 0.6777365062 - HYDROGEN 1.0 -3.7818390282 1.7014632109 -0.8457188595 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:07:43 2014 + CARBON 6.0 2.0821692728 -0.1988694161 0.3016680545 + CARBON 6.0 0.7874207532 2.0614616830 -0.6169420545 + CARBON 6.0 2.8155184552 0.9323249132 -0.0009280281 + CARBON 6.0 2.1634748383 2.0658483396 -0.4650690080 + CARBON 6.0 -3.6156973176 0.9214638537 -0.1146256906 + CARBON 6.0 0.6951144420 -0.2269575215 0.1487926951 + CARBON 6.0 0.0606912320 0.9266828519 -0.3091740032 + OXYGEN 8.0 0.6247011862 -2.4818062806 0.8950011644 + OXYGEN 8.0 -1.9447915100 1.1859284579 1.6058963560 + OXYGEN 8.0 -1.3061651867 -1.5395321243 0.3173943444 + CARBON 6.0 0.0320480263 -1.5006045704 0.4896150491 + CARBON 6.0 -2.2436214574 1.0370396849 0.4479455596 + OXYGEN 8.0 -1.3063325612 0.9874425539 -0.5497939497 + HYDROGEN 1.0 -1.6783985954 -2.3822550484 0.5680939954 + HYDROGEN 1.0 2.5676802920 -1.0847008067 0.6562529566 + HYDROGEN 1.0 0.2635908681 2.9237827016 -0.9747831317 + HYDROGEN 1.0 3.8800250925 0.9293015885 0.1218248747 + HYDROGEN 1.0 2.7206057532 2.9498967509 -0.7059316302 + HYDROGEN 1.0 -3.7126345024 -0.0299553181 -0.6192431585 + HYDROGEN 1.0 -4.3422855157 0.9987185769 0.6777365059 + HYDROGEN 1.0 -3.7818390262 1.7014632125 -0.8457188595 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:11:51 2014 C9H8O4 -E(RHF)= -644.6757025479, E(NUC)= 786.5951899988, 7 ITERS +E(RHF)= -644.6757025479, E(NUC)= 786.5951900198, 7 ITERS $VEC - 1 1-4.13893438E-07-9.44761739E-05 2.03635992E-04 1.85512202E-04-3.97617387E-05 - 1 2-3.80879345E-03 5.46808097E-04-9.92860131E-04 4.03298338E-04-6.70331535E-06 - 1 3-5.75678310E-05 5.38814138E-05 3.62177895E-05-6.90013046E-06 8.89279078E-04 - 1 4-1.23283736E-03-2.63698748E-04-4.31975398E-05-2.44734290E-05-2.00620169E-04 - 1 5 1.26482577E-05-3.14014091E-05 1.25189758E-05 2.02349008E-03-1.11965775E-03 - 1 6-3.10876578E-04-2.16258508E-05 1.56654211E-06 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+47 1-1.19624811E-04 1.56320312E-03-2.62441167E-02 7.34981928E-02 2.19499159E-01 +47 2 3.88277474E-03-2.12652698E-02 6.40096875E-02 1.84833057E-01 1.67824652E-03 +47 3-2.38121188E-03 3.15234394E-02-7.36037401E-02-2.33165044E-01-1.94637294E-02 +47 4 1.99944492E-02-5.08316910E-02-2.03027420E-01-4.54852733E-05 1.29780037E-03 +47 5-3.23505317E-02 9.89068653E-02 2.84033560E-01-5.59308991E-03-2.43105014E-02 +47 6 8.34365450E-02 2.42610715E-01-7.65741115E-04 2.22179238E-03-1.03138936E-02 +47 7 1.62309897E-02 5.18902000E-02 1.01077264E-02-8.95564882E-03 1.01663712E-02 +47 8 4.40570894E-02 3.79158462E-04-7.79615983E-04-1.01838428E-02-4.60077398E-03 +47 9-7.37422138E-03 1.35734626E-02-8.58096190E-03-3.43938721E-03-5.97891557E-04 +47 10-8.13012479E-04 2.57459962E-03 6.93545384E-03-1.93687292E-02-7.18884491E-02 +47 11-2.76990566E-03 2.22981711E-03-3.22009887E-02-6.25718964E-02-2.10439777E-03 +47 12 7.57310000E-03 1.56503493E-02-9.87216867E-02-2.82008658E-01 5.74190946E-03 +47 13 5.14913480E-02-7.11782382E-02-2.09859302E-01-1.12488489E-04 2.90610074E-04 +47 14-3.45308352E-03 8.45972928E-03 1.99932846E-02 1.28139201E-03-2.77599688E-03 +47 15 7.96584819E-03 1.82833130E-02-1.70497118E-03 7.47930500E-03-1.92659905E-02 +47 16-2.25861643E-02 4.57221117E-02-1.36397752E-02-1.89717970E-02-2.09348170E-02 +47 17 3.97307290E-02-8.66131669E-04 2.36076358E-03-3.10303517E-03 8.09305964E-03 +47 18 9.64571817E-03 3.86421223E-03-2.04969635E-03 4.43796884E-03 8.18899567E-03 +47 19 5.75526067E-04-5.40240888E-04 6.67422489E-04-4.91971523E-03-7.15392774E-03 +47 20-1.13861644E-02-2.22149497E-03-2.29751001E-03 3.56486419E-03-1.15937795E-02 +47 21 3.13948350E-02 5.32950743E-02 1.56594560E-03-5.44508169E-02 2.83407522E-02 +47 22 2.48811921E-02 3.38254699E-03 1.75907410E-02 1.35516043E-02-3.43085426E-02 +47 23 2.66701744E-02 7.45138034E-02 1.39427236E-01-4.50081866E-02 2.12697517E-02 +47 24 7.10447840E-02 1.33323112E-01-2.11896076E-03-2.20367098E-03 9.45092439E-04 +47 25 7.37949311E-04-4.42796987E-04-7.95994363E-03 7.07699188E-04-2.83633000E-04 +47 26-2.06793077E-03-2.06963047E-03 4.75437415E-03-1.60856705E-03 1.88352067E-03 +47 27-1.55398738E-03 6.01785617E-04-1.56228233E-03 $END $GRAD E= -644.6757025479 GMAX= 0.0004864 GRMS= 0.0001323 -CARBON 6. -3.9359277969E-04 -3.0934542278E-05 4.8635308395E-04 -CARBON 6. -2.9909326091E-04 -1.8210528056E-04 -2.6055392526E-06 -CARBON 6. 7.5224691723E-05 2.2252062705E-04 -1.2002644913E-04 -CARBON 6. 1.9140597705E-04 -9.0987327987E-05 -3.1229534303E-05 -CARBON 6. -4.6651748729E-05 6.9623733099E-05 3.5485471328E-05 -CARBON 6. 1.6744888596E-04 -1.7332014211E-04 -8.9664105291E-05 -CARBON 6. -1.7895122736E-05 3.2752558326E-04 1.5509146381E-07 -OXYGEN 8. -3.3074608776E-05 1.5256867730E-05 4.6019980069E-05 -OXYGEN 8. 3.7203167571E-05 1.6975878155E-04 2.2281802982E-06 -OXYGEN 8. 1.7772463117E-05 5.8329184344E-05 1.0515176233E-04 -CARBON 6. 3.2611113546E-05 -1.2120349013E-05 -1.5766888555E-04 -CARBON 6. -4.3648612051E-05 -3.5823660413E-04 8.0531857176E-05 -OXYGEN 8. 5.4273266165E-05 -3.2197779038E-06 -6.7493154218E-05 -HYDROGEN 1. -7.5448362740E-06 -6.8011411900E-05 -5.0456952877E-05 -HYDROGEN 1. 1.3050696441E-04 9.1743388086E-06 -1.6378211173E-04 -HYDROGEN 1. 8.1749803489E-05 5.2975173679E-05 1.1036208482E-05 -HYDROGEN 1. 2.0866021158E-06 -6.1961807827E-05 -1.9365630612E-05 -HYDROGEN 1. -1.1981955399E-05 6.2541991479E-06 -1.1017565507E-05 -HYDROGEN 1. 3.8265680899E-05 3.1172269408E-05 -5.0842452289E-05 -HYDROGEN 1. -7.0078790191E-06 1.1858090619E-05 -1.0036575815E-05 -HYDROGEN 1. 3.1942194975E-05 6.4484046904E-06 7.2273145923E-06 +CARBON 6. -3.9359284108E-04 -3.0934568710E-05 4.8635312901E-04 +CARBON 6. -2.9909330649E-04 -1.8210530656E-04 -2.6055335112E-06 +CARBON 6. 7.5224705685E-05 2.2252065542E-04 -1.2002648249E-04 +CARBON 6. 1.9140599443E-04 -9.0987337595E-05 -3.1229532257E-05 +CARBON 6. -4.6651759297E-05 6.9623751088E-05 3.5485484013E-05 +CARBON 6. 1.6744889231E-04 -1.7332015894E-04 -8.9664085478E-05 +CARBON 6. -1.7895111424E-05 3.2752564930E-04 1.5509164268E-07 +OXYGEN 8. -3.3074650635E-05 1.5256874649E-05 4.6019980030E-05 +OXYGEN 8. 3.7203156936E-05 1.6975878791E-04 2.2281935724E-06 +OXYGEN 8. 1.7772463324E-05 5.8329096529E-05 1.0515182074E-04 +CARBON 6. 3.2611113528E-05 -1.2120367360E-05 -1.5766891395E-04 +CARBON 6. -4.3648623582E-05 -3.5823666007E-04 8.0531895494E-05 +OXYGEN 8. 5.4273288703E-05 -3.2197650996E-06 -6.7493201549E-05 +HYDROGEN 1. -7.5447981199E-06 -6.8011355028E-05 -5.0456986317E-05 +HYDROGEN 1. 1.3050698343E-04 9.1743528751E-06 -1.6378213147E-04 +HYDROGEN 1. 8.1749818531E-05 5.2975184527E-05 1.1036201927E-05 +HYDROGEN 1. 2.0865990271E-06 -6.1961812079E-05 -1.9365621902E-05 +HYDROGEN 1. -1.1981955065E-05 6.2541966294E-06 -1.1017574762E-05 +HYDROGEN 1. 3.8265689973E-05 3.1172271821E-05 -5.0842457891E-05 +HYDROGEN 1. -7.0078768277E-06 1.1858098687E-05 -1.0036578036E-05 +HYDROGEN 1. 3.1942206870E-05 6.4484004867E-06 7.2273066096E-06 $END -------------------- DATA FROM NSERCH= 27 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0819815227 -0.1991331520 0.3004714068 - CARBON 6.0 0.7884613982 2.0620573183 -0.6174725623 - CARBON 6.0 2.8160475709 0.9315379677 -0.0024040832 - CARBON 6.0 2.1646010945 2.0655098408 -0.4661397579 - CARBON 6.0 -3.6154386776 0.9205679920 -0.1139251220 - CARBON 6.0 0.6948500792 -0.2262159335 0.1483727055 - CARBON 6.0 0.0609929488 0.9278304400 -0.3094436540 - OXYGEN 8.0 0.6225620779 -2.4787575121 0.9013128110 - OXYGEN 8.0 -1.9444620523 1.1798351174 1.6071489256 - OXYGEN 8.0 -1.3062866331 -1.5395199427 0.3118617860 - CARBON 6.0 0.0310537749 -1.4991780395 0.4903984865 - CARBON 6.0 -2.2433242578 1.0362399107 0.4485345900 - OXYGEN 8.0 -1.3061156370 0.9901955355 -0.5493162198 - HYDROGEN 1.0 -1.6792295973 -2.3816273467 0.5635825077 - HYDROGEN 1.0 2.5667447717 -1.0852082233 0.6554903773 - HYDROGEN 1.0 0.2649827544 2.9248247861 -0.9747551395 - HYDROGEN 1.0 3.8805988776 0.9276358821 0.1199326636 - HYDROGEN 1.0 2.7220289238 2.9493325239 -0.7071453369 - HYDROGEN 1.0 -3.7129484265 -0.0326421523 -0.6151484113 - HYDROGEN 1.0 -4.3419015316 1.0003151323 0.6783303599 - HYDROGEN 1.0 -3.7814164274 1.6982141660 -0.8474638049 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:07:57 2014 + CARBON 6.0 2.0819815227 -0.1991331519 0.3004714075 + CARBON 6.0 0.7884613980 2.0620573181 -0.6174725624 + CARBON 6.0 2.8160475707 0.9315379678 -0.0024040828 + CARBON 6.0 2.1646010942 2.0655098408 -0.4661397580 + CARBON 6.0 -3.6154386776 0.9205679922 -0.1139251220 + CARBON 6.0 0.6948500792 -0.2262159335 0.1483727059 + CARBON 6.0 0.0609929487 0.9278304398 -0.3094436539 + OXYGEN 8.0 0.6225620783 -2.4787575125 0.9013128098 + OXYGEN 8.0 -1.9444620522 1.1798351187 1.6071489254 + OXYGEN 8.0 -1.3062866331 -1.5395199426 0.3118617865 + CARBON 6.0 0.0310537751 -1.4991780396 0.4903984862 + CARBON 6.0 -2.2433242578 1.0362399106 0.4485345901 + OXYGEN 8.0 -1.3061156370 0.9901955347 -0.5493162198 + HYDROGEN 1.0 -1.6792295971 -2.3816273468 0.5635825076 + HYDROGEN 1.0 2.5667447719 -1.0852082231 0.6554903779 + HYDROGEN 1.0 0.2649827541 2.9248247857 -0.9747551401 + HYDROGEN 1.0 3.8805988774 0.9276358824 0.1199326641 + HYDROGEN 1.0 2.7220289236 2.9493325237 -0.7071453373 + HYDROGEN 1.0 -3.7129484265 -0.0326421514 -0.6151484126 + HYDROGEN 1.0 -4.3419015317 1.0003151316 0.6783303599 + HYDROGEN 1.0 -3.7814164274 1.6982141671 -0.8474638040 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:12:04 2014 C9H8O4 -E(RHF)= -644.6757042599, E(NUC)= 786.6479358746, 7 ITERS +E(RHF)= -644.6757042599, E(NUC)= 786.6479358844, 7 ITERS $VEC - 1 1-4.22101909E-07-9.44706656E-05 2.03743341E-04 1.85039471E-04-4.04556098E-05 - 1 2-3.80795731E-03 5.46088277E-04-9.93959269E-04 4.00777374E-04-6.72009087E-06 - 1 3-5.77030229E-05 5.37918836E-05 3.61508365E-05-7.02645461E-06 8.91204788E-04 - 1 4-1.23197951E-03-2.62882378E-04-3.92430120E-05-2.44737620E-05-2.00608422E-04 - 1 5 1.26070816E-05-3.13024511E-05 1.27605784E-05 2.02367043E-03-1.12001089E-03 - 1 6-3.09935769E-04-2.10679548E-05 1.57485440E-06 2.28352936E-05-5.57129385E-05 - 1 7 1.82213192E-05-1.11142927E-05 2.40357399E-05-1.36089952E-04 5.58415791E-04 - 1 8-2.12629946E-04 3.20235696E-06 3.00315610E-05 8.97393325E-06-1.37517916E-05 - 1 9 1.49468413E-05-4.11325910E-05-1.13787603E-04 1.13773092E-04-5.65092987E-05 - 1 10 1.50308778E-05 9.01374897E-05-1.55073053E-04 1.75919765E-04-7.65895681E-05 - 1 11-1.11022027E-03 4.86213166E-03-4.34587705E-03 2.03984868E-03-2.29784719E-05 - 1 12-1.57861278E-04 1.54204004E-05-2.73597846E-05 6.80724620E-06 4.16040000E-03 - 1 13 1.20964565E-03-3.37712110E-03 1.26985171E-03-6.44286693E-04-4.80072178E-04 - 1 14 9.86724396E-06-1.01686250E-04 3.58701675E-05 2.30982273E-03 9.15509389E-04 - 1 15 1.15720511E-03-2.67387895E-04 4.99569685E-05 1.06260904E-04 2.88095645E-05 - 1 16-4.02585265E-05-1.11172389E-05-3.15235626E-04-1.21757305E-04 1.89457559E-04 + 1 1-4.22101904E-07-9.44706656E-05 2.03743341E-04 1.85039471E-04-4.04556096E-05 + 1 2-3.80795731E-03 5.46088278E-04-9.93959269E-04 4.00777375E-04-6.72009087E-06 + 1 3-5.77030229E-05 5.37918837E-05 3.61508365E-05-7.02645459E-06 8.91204788E-04 + 1 4-1.23197951E-03-2.62882378E-04-3.92430125E-05-2.44737620E-05-2.00608422E-04 + 1 5 1.26070816E-05-3.13024511E-05 1.27605783E-05 2.02367043E-03-1.12001089E-03 + 1 6-3.09935769E-04-2.10679548E-05 1.57485440E-06 2.28352936E-05-5.57129384E-05 + 1 7 1.82213192E-05-1.11142928E-05 2.40357395E-05-1.36089952E-04 5.58415791E-04 + 1 8-2.12629946E-04 3.20235697E-06 3.00315611E-05 8.97393326E-06-1.37517917E-05 + 1 9 1.49468413E-05-4.11325916E-05-1.13787603E-04 1.13773092E-04-5.65092984E-05 + 1 10 1.50308778E-05 9.01374897E-05-1.55073053E-04 1.75919765E-04-7.65895680E-05 + 1 11-1.11022027E-03 4.86213166E-03-4.34587705E-03 2.03984867E-03-2.29784718E-05 + 1 12-1.57861278E-04 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2.51676293E-04-2.70211984E-04-4.43722023E-05-5.77088793E-04-8.63671721E-04 +46 26 1.29440532E-03 1.35898639E-03 1.62332391E-03 6.00131263E-03-7.70153477E-04 +46 27 1.91261304E-03-8.97209480E-04-2.34221103E-03 +47 1-9.88125198E-05 1.52646167E-03-2.60693574E-02 7.35537975E-02 2.19430621E-01 +47 2 3.86424635E-03-2.10479597E-02 6.41445752E-02 1.84756062E-01 1.68244869E-03 +47 3-2.37470354E-03 3.14092934E-02-7.35491284E-02-2.33216538E-01-1.96667527E-02 +47 4 1.97812977E-02-5.07704412E-02-2.03101555E-01-5.36460645E-05 1.32863378E-03 +47 5-3.21740803E-02 9.88675289E-02 2.84036932E-01-5.68315215E-03-2.40965761E-02 +47 6 8.34915379E-02 2.42595183E-01-7.69495201E-04 2.22132075E-03-1.03245758E-02 +47 7 1.62349380E-02 5.19002000E-02 1.02436608E-02-9.06997059E-03 1.01456176E-02 +47 8 4.40604050E-02 3.73624736E-04-7.63132748E-04-1.01119933E-02-4.59986104E-03 +47 9-7.37266420E-03 1.35256893E-02-8.57718276E-03-3.35595185E-03-5.13412737E-04 +47 10-8.42967852E-04 2.62735983E-03 6.82786863E-03-1.94262339E-02-7.19240316E-02 +47 11-2.52489577E-03 2.12472957E-03-3.23609501E-02-6.25655491E-02-2.10426604E-03 +47 12 7.58660280E-03 1.53977706E-02-9.87597620E-02-2.81980318E-01 5.77538522E-03 +47 13 5.14051725E-02-7.11845318E-02-2.09868137E-01-1.08065815E-04 2.65194256E-04 +47 14-3.71997164E-03 8.51578976E-03 1.99266536E-02 1.34634436E-03-2.99753074E-03 +47 15 8.04819575E-03 1.82096295E-02-1.69608956E-03 7.44642438E-03-1.92512027E-02 +47 16-2.32174777E-02 4.56545403E-02-1.36251469E-02-1.89458301E-02-2.15017876E-02 +47 17 3.96632564E-02-8.43225943E-04 2.29600394E-03-3.26002704E-03 8.09522858E-03 +47 18 9.61050404E-03 3.76987025E-03-2.12510633E-03 4.45527956E-03 8.16889801E-03 +47 19 5.73028168E-04-5.09596979E-04 7.31304486E-04-4.93610303E-03-7.13284892E-03 +47 20-1.16179810E-02-2.27465368E-03-2.29456591E-03 3.57897734E-03-1.15806621E-02 +47 21 3.13397986E-02 5.31674177E-02 1.85790445E-03-5.43798993E-02 2.83795662E-02 +47 22 2.48320182E-02 3.33856100E-03 1.75292864E-02 1.35332079E-02-3.42709780E-02 +47 23 2.67817159E-02 7.48049012E-02 1.39528251E-01-4.49058613E-02 2.14265128E-02 +47 24 7.13389879E-02 1.33411594E-01-2.07498067E-03-2.10797122E-03 9.62917745E-04 +47 25 7.07623353E-04-4.54728200E-04-7.95542876E-03 7.11740465E-04-2.94790664E-04 +47 26-2.08142630E-03-2.06493227E-03 4.78455518E-03-1.46177461E-03 1.83008926E-03 +47 27-1.66688398E-03 6.01355172E-04-1.58060493E-03 $END $GRAD E= -644.6757042599 GMAX= 0.0003876 GRMS= 0.0001163 -CARBON 6. -3.6956006447E-04 -5.2205081428E-05 3.8761658399E-04 -CARBON 6. -2.9173865645E-04 -1.9025516844E-04 -2.5952245533E-05 -CARBON 6. 5.1363447921E-05 2.7506580723E-04 -1.1103292442E-04 -CARBON 6. 2.3830059973E-04 -1.2828447869E-04 9.4709404549E-06 -CARBON 6. -4.8884082310E-06 1.0316169186E-05 -1.2811122525E-05 -CARBON 6. 2.1417472467E-04 -1.7039077427E-04 -7.7831863258E-05 -CARBON 6. -2.9497843538E-05 3.0784890526E-04 -7.1789979938E-07 -OXYGEN 8. -5.3850021637E-06 1.9446476683E-05 5.3811423928E-05 -OXYGEN 8. 2.0584879764E-05 4.0230972363E-05 -1.0602025833E-05 -OXYGEN 8. 2.3465207380E-05 7.9367003853E-05 8.6513734910E-05 -CARBON 6. -5.1380191979E-06 -2.1605532700E-05 -1.2140542849E-04 -CARBON 6. -2.6993024969E-05 -7.7312520218E-05 4.1306819933E-05 -OXYGEN 8. 3.8255963280E-05 -3.5816520031E-05 -3.1234376869E-05 -HYDROGEN 1. -1.3312418967E-05 -6.9296036451E-05 -4.6325110325E-05 -HYDROGEN 1. 1.0272898800E-04 3.3909500009E-07 -1.3257571405E-04 -HYDROGEN 1. 7.0099700087E-05 5.2867188510E-05 2.3771806243E-05 -HYDROGEN 1. 1.5570261075E-06 -7.5942198486E-05 -1.7635093647E-05 -HYDROGEN 1. -3.5206873186E-05 1.9089288504E-05 -1.6852234069E-05 -HYDROGEN 1. 2.0098641906E-05 8.4309705229E-06 -1.0797482848E-05 -HYDROGEN 1. -6.4007055024E-06 -4.6724721753E-06 -4.3181340422E-06 -HYDROGEN 1. 7.4918486635E-06 1.2778901142E-05 1.7600343073E-05 +CARBON 6. -3.6956008722E-04 -5.2205080233E-05 3.8761662950E-04 +CARBON 6. -2.9173867717E-04 -1.9025518022E-04 -2.5952240436E-05 +CARBON 6. 5.1363466123E-05 2.7506577657E-04 -1.1103293634E-04 +CARBON 6. 2.3830057897E-04 -1.2828446015E-04 9.4709286784E-06 +CARBON 6. -4.8884283471E-06 1.0316193390E-05 -1.2811117261E-05 +CARBON 6. 2.1417470373E-04 -1.7039079914E-04 -7.7831845460E-05 +CARBON 6. -2.9497858985E-05 3.0784893489E-04 -7.1789256791E-07 +OXYGEN 8. -5.3850344128E-06 1.9446595465E-05 5.3811383329E-05 +OXYGEN 8. 2.0584894642E-05 4.0231025311E-05 -1.0602061544E-05 +OXYGEN 8. 2.3465188281E-05 7.9366980191E-05 8.6513746432E-05 +CARBON 6. -5.1380016534E-06 -2.1605628003E-05 -1.2140542735E-04 +CARBON 6. -2.6993038336E-05 -7.7312641594E-05 4.1306865242E-05 +OXYGEN 8. 3.8255980281E-05 -3.5816528718E-05 -3.1234362613E-05 +HYDROGEN 1. -1.3312371366E-05 -6.9295967116E-05 -4.6325131842E-05 +HYDROGEN 1. 1.0272901330E-04 3.3909362198E-07 -1.3257572548E-04 +HYDROGEN 1. 7.0099707236E-05 5.2867186302E-05 2.3771800709E-05 +HYDROGEN 1. 1.5570246959E-06 -7.5942197792E-05 -1.7635088820E-05 +HYDROGEN 1. -3.5206864900E-05 1.9089278158E-05 -1.6852234282E-05 +HYDROGEN 1. 2.0098648924E-05 8.4309764776E-06 -1.0797494224E-05 +HYDROGEN 1. -6.4007089780E-06 -4.6724642765E-06 -4.3181369986E-06 +HYDROGEN 1. 7.4918588572E-06 1.2778899791E-05 1.7600343012E-05 $END -------------------- DATA FROM NSERCH= 28 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0821280743 -0.1994255722 0.2993737680 - CARBON 6.0 0.7889949285 2.0624422973 -0.6174401094 - CARBON 6.0 2.8163223823 0.9310691679 -0.0031428546 - CARBON 6.0 2.1649981103 2.0655200222 -0.4662651355 - CARBON 6.0 -3.6153611545 0.9199151406 -0.1136230121 - CARBON 6.0 0.6947502739 -0.2259510505 0.1479386773 - CARBON 6.0 0.0611951899 0.9281897998 -0.3095744364 - OXYGEN 8.0 0.6215554235 -2.4774231355 0.9042089007 - OXYGEN 8.0 -1.9444412791 1.1773077082 1.6075920455 - OXYGEN 8.0 -1.3063559306 -1.5394655350 0.3096072656 - CARBON 6.0 0.0306089891 -1.4985385313 0.4908282720 - CARBON 6.0 -2.2432037094 1.0360872512 0.4486545316 - OXYGEN 8.0 -1.3059735551 0.9914690626 -0.5491351218 - HYDROGEN 1.0 -1.6797065215 -2.3810547423 0.5622948867 - HYDROGEN 1.0 2.5661418364 -1.0857596125 0.6547619634 - HYDROGEN 1.0 0.2652719566 2.9252790668 -0.9742009236 - HYDROGEN 1.0 3.8808951841 0.9271570410 0.1190238584 - HYDROGEN 1.0 2.7226837122 2.9492918331 -0.7068624306 - HYDROGEN 1.0 -3.7129958415 -0.0342967517 -0.6129704338 - HYDROGEN 1.0 -4.3416319943 1.0007770297 0.6787112277 - HYDROGEN 1.0 -3.7816865312 1.6962123300 -0.8484692015 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:08:11 2014 + CARBON 6.0 2.0821280743 -0.1994255723 0.2993737677 + CARBON 6.0 0.7889949287 2.0624422974 -0.6174401093 + CARBON 6.0 2.8163223824 0.9310691677 -0.0031428549 + CARBON 6.0 2.1649981104 2.0655200222 -0.4662651356 + CARBON 6.0 -3.6153611545 0.9199151404 -0.1136230120 + CARBON 6.0 0.6947502738 -0.2259510504 0.1479386773 + CARBON 6.0 0.0611951900 0.9281898000 -0.3095744364 + OXYGEN 8.0 0.6215554232 -2.4774231351 0.9042089013 + OXYGEN 8.0 -1.9444412791 1.1773077077 1.6075920456 + OXYGEN 8.0 -1.3063559307 -1.5394655351 0.3096072652 + CARBON 6.0 0.0306089890 -1.4985385311 0.4908282721 + CARBON 6.0 -2.2432037093 1.0360872511 0.4486545316 + OXYGEN 8.0 -1.3059735551 0.9914690629 -0.5491351217 + HYDROGEN 1.0 -1.6797065216 -2.3810547423 0.5622948865 + HYDROGEN 1.0 2.5661418362 -1.0857596127 0.6547619631 + HYDROGEN 1.0 0.2652719567 2.9252790670 -0.9742009234 + HYDROGEN 1.0 3.8808951841 0.9271570408 0.1190238581 + HYDROGEN 1.0 2.7226837124 2.9492918331 -0.7068624306 + HYDROGEN 1.0 -3.7129958412 -0.0342967517 -0.6129704342 + HYDROGEN 1.0 -4.3416319942 1.0007770289 0.6787112278 + HYDROGEN 1.0 -3.7816865315 1.6962123300 -0.8484692011 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:12:15 2014 C9H8O4 -E(RHF)= -644.6757051647, E(NUC)= 786.6670797186, 6 ITERS +E(RHF)= -644.6757051647, E(NUC)= 786.6670797220, 6 ITERS $VEC - 1 1-4.09316373E-07-9.43428089E-05 2.03793869E-04 1.84729701E-04-4.08490446E-05 + 1 1-4.09316369E-07-9.43428089E-05 2.03793869E-04 1.84729701E-04-4.08490447E-05 1 2-3.80677532E-03 5.45362927E-04-9.94077173E-04 3.98974768E-04-6.72008032E-06 - 1 3-5.77156581E-05 5.37704068E-05 3.61285806E-05-7.07448570E-06 8.91170652E-04 - 1 4-1.23190304E-03-2.62288061E-04-3.76206374E-05-2.44661167E-05-2.00568115E-04 - 1 5 1.26055571E-05-3.12192889E-05 1.29063248E-05 2.02326886E-03-1.11990446E-03 - 1 6-3.09993214E-04-2.10253307E-05 1.58015520E-06 2.28694055E-05-5.57100134E-05 - 1 7 1.82704265E-05-1.09868696E-05 2.43044073E-05-1.35673705E-04 5.58216938E-04 - 1 8-2.12901473E-04 3.20783346E-06 2.99565534E-05 8.94155174E-06-1.36011187E-05 - 1 9 1.49306146E-05-4.10821892E-05-1.14193902E-04 1.13461789E-04-5.71591506E-05 + 1 3-5.77156580E-05 5.37704068E-05 3.61285806E-05-7.07448571E-06 8.91170651E-04 + 1 4-1.23190304E-03-2.62288061E-04-3.76206371E-05-2.44661167E-05-2.00568115E-04 + 1 5 1.26055571E-05-3.12192888E-05 1.29063248E-05 2.02326886E-03-1.11990446E-03 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1.00574869E-02 +47 8 4.38932589E-02 3.70765572E-04-7.54766120E-04-1.00708999E-02-4.59526002E-03 +47 9-7.36636708E-03 1.34930491E-02-8.57135174E-03-3.30897002E-03-4.71443849E-04 +47 10-8.55288888E-04 2.65423388E-03 6.75156265E-03-1.94750672E-02-7.19346135E-02 +47 11-2.49041202E-03 1.95772356E-03-3.24244113E-02-6.25728226E-02-2.10847837E-03 +47 12 7.60582254E-03 1.52773221E-02-9.86842872E-02-2.81924418E-01 5.78095204E-03 +47 13 5.13692846E-02-7.10891722E-02-2.09845263E-01-1.05228417E-04 2.53243362E-04 +47 14-3.84774071E-03 8.52121121E-03 1.98869398E-02 1.35738190E-03-3.10592393E-03 +47 15 8.06523014E-03 1.81700705E-02-1.69137943E-03 7.42832873E-03-1.92458942E-02 +47 16-2.34676901E-02 4.56117058E-02-1.36098221E-02-1.89360151E-02-2.17276190E-02 +47 17 3.96189247E-02-8.29594740E-04 2.25768503E-03-3.33530575E-03 8.09611864E-03 +47 18 9.60227684E-03 3.72081165E-03-2.15870087E-03 4.46627956E-03 8.16535856E-03 +47 19 5.66465394E-04-4.81687469E-04 7.68107553E-04-4.92216882E-03-7.13386846E-03 +47 20-1.16969208E-02-2.26662480E-03-2.29564629E-03 3.58911828E-03-1.15739832E-02 +47 21 3.13115380E-02 5.30990588E-02 1.97929627E-03-5.43356678E-02 2.83945020E-02 +47 22 2.47930396E-02 3.31427451E-03 1.74908412E-02 1.35245260E-02-3.42537902E-02 +47 23 2.68296281E-02 7.48586785E-02 1.39552898E-01-4.48541990E-02 2.15036378E-02 +47 24 7.13905341E-02 1.33430200E-01-2.04692004E-03-2.05097730E-03 9.67271379E-04 +47 25 6.92412127E-04-4.61310298E-04-7.95900558E-03 7.08091607E-04-3.23582285E-04 +47 26-2.06880015E-03-2.03589981E-03 4.79197280E-03-1.39326261E-03 1.80305601E-03 +47 27-1.71957251E-03 6.05780793E-04-1.58715116E-03 $END $GRAD E= -644.6757051647 GMAX= 0.0002407 GRMS= 0.0000679 -CARBON 6. -1.7383689882E-04 -9.4467699630E-07 2.4065861125E-04 -CARBON 6. -1.3509622449E-04 -1.0291159318E-04 -4.7311759849E-05 -CARBON 6. 1.1958962592E-05 1.7018653429E-04 -5.2678511692E-05 -CARBON 6. 1.4708430288E-04 -9.1316772871E-05 1.3628590995E-05 -CARBON 6. 2.0699747451E-05 -2.6861620576E-05 -3.2130230260E-05 -CARBON 6. 1.3332180487E-04 -9.1271674626E-05 -8.4275495065E-05 -CARBON 6. -1.9327378364E-05 1.4828981297E-04 2.9027439384E-05 -OXYGEN 8. 1.5748236862E-07 -5.2639288010E-06 4.9016648086E-05 -OXYGEN 8. -2.3310614531E-06 -4.1706269471E-05 -1.6640481386E-05 -OXYGEN 8. 8.8768238102E-06 3.3698211120E-05 7.2418168229E-05 -CARBON 6. -2.1997138041E-05 -9.2397885053E-06 -6.1804176760E-05 -CARBON 6. -1.3413379340E-06 1.1234569579E-04 3.9096796012E-06 -OXYGEN 8. 1.2038325528E-05 -4.6994513980E-05 -5.7805868519E-06 -HYDROGEN 1. -1.4479046456E-06 -2.6027359000E-05 -4.8223991222E-05 -HYDROGEN 1. 3.5952314195E-05 -1.3615127785E-05 -8.7591254813E-05 -HYDROGEN 1. 2.6892738097E-05 3.1850547058E-05 3.1823022658E-05 -HYDROGEN 1. 2.6882921164E-06 -4.9063551052E-05 -2.0657031479E-05 -HYDROGEN 1. -3.0958850989E-05 1.7024344829E-05 -1.4848115840E-05 -HYDROGEN 1. 2.2266457098E-06 -4.6184631208E-06 9.1378923346E-06 -HYDROGEN 1. -2.9034448154E-06 -1.8568310480E-05 2.4476075420E-06 -HYDROGEN 1. -1.2657203310E-05 1.5008504529E-05 1.9873967937E-05 +CARBON 6. -1.7383685610E-04 -9.4467052562E-07 2.4065857718E-04 +CARBON 6. -1.3509618873E-04 -1.0291156616E-04 -4.7311761557E-05 +CARBON 6. 1.1958953294E-05 1.7018650645E-04 -5.2678506794E-05 +CARBON 6. 1.4708427779E-04 -9.1316766729E-05 1.3628594211E-05 +CARBON 6. 2.0699752099E-05 -2.6861627261E-05 -3.2130228575E-05 +CARBON 6. 1.3332178692E-04 -9.1271646321E-05 -8.4275490966E-05 +CARBON 6. -1.9327381222E-05 1.4828977449E-04 2.9027458825E-05 +OXYGEN 8. 1.5746461632E-07 -5.2639064307E-06 4.9016648750E-05 +OXYGEN 8. -2.3310792822E-06 -4.1706284751E-05 -1.6640467073E-05 +OXYGEN 8. 8.8768024563E-06 3.3698118991E-05 7.2418189205E-05 +CARBON 6. -2.1997136324E-05 -9.2397830824E-06 -6.1804172442E-05 +CARBON 6. -1.3413327546E-06 1.1234572225E-04 3.9096764886E-06 +OXYGEN 8. 1.2038338103E-05 -4.6994508294E-05 -5.7806023370E-06 +HYDROGEN 1. -1.4478792880E-06 -2.6027302819E-05 -4.8224005480E-05 +HYDROGEN 1. 3.5952297915E-05 -1.3615123922E-05 -8.7591247603E-05 +HYDROGEN 1. 2.6892731675E-05 3.1850543445E-05 3.1823022780E-05 +HYDROGEN 1. 2.6882915543E-06 -4.9063541624E-05 -2.0657029590E-05 +HYDROGEN 1. -3.0958846223E-05 1.7024343993E-05 -1.4848117823E-05 +HYDROGEN 1. 2.2266440946E-06 -4.6184633045E-06 9.1378936173E-06 +HYDROGEN 1. -2.9034428734E-06 -1.8568312919E-05 2.4476088015E-06 +HYDROGEN 1. -1.2657205825E-05 1.5008505141E-05 1.9873967449E-05 $END -------------------- DATA FROM NSERCH= 29 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0822895679 -0.1996099196 0.2988611938 - CARBON 6.0 0.7890459690 2.0625342621 -0.6172694666 - CARBON 6.0 2.8163246182 0.9309048351 -0.0032375154 - CARBON 6.0 2.1648867302 2.0656195252 -0.4660126541 - CARBON 6.0 -3.6154094981 0.9199678804 -0.1136011922 - CARBON 6.0 0.6947200323 -0.2259879240 0.1477163659 - CARBON 6.0 0.0612228356 0.9280587000 -0.3096222299 - OXYGEN 8.0 0.6215768256 -2.4771920090 0.9046536970 - OXYGEN 8.0 -1.9444866490 1.1771518237 1.6075851636 - OXYGEN 8.0 -1.3063231566 -1.5395482492 0.3093859377 - CARBON 6.0 0.0306063061 -1.4984807359 0.4909342758 - CARBON 6.0 -2.2432158615 1.0361653065 0.4485993463 - OXYGEN 8.0 -1.3059687811 0.9915747488 -0.5491441818 - HYDROGEN 1.0 -1.6797241911 -2.3809417695 0.5626194531 - HYDROGEN 1.0 2.5659389424 -1.0860459681 0.6545027655 - HYDROGEN 1.0 0.2649841281 2.9252457241 -0.9738294164 - HYDROGEN 1.0 3.8808933089 0.9273575469 0.1189809677 - HYDROGEN 1.0 2.7227544726 2.9493894517 -0.7061883276 - HYDROGEN 1.0 -3.7132291847 -0.0344977901 -0.6124420232 - HYDROGEN 1.0 -4.3416012093 1.0012927098 0.6787567278 - HYDROGEN 1.0 -3.7817078744 1.6958739829 -0.8488614165 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:08:21 2014 + CARBON 6.0 2.0822895680 -0.1996099197 0.2988611940 + CARBON 6.0 0.7890459686 2.0625342619 -0.6172694660 + CARBON 6.0 2.8163246180 0.9309048354 -0.0032375147 + CARBON 6.0 2.1648867298 2.0656195254 -0.4660126532 + CARBON 6.0 -3.6154094982 0.9199678793 -0.1136011922 + CARBON 6.0 0.6947200325 -0.2259879245 0.1477163659 + CARBON 6.0 0.0612228355 0.9280586995 -0.3096222297 + OXYGEN 8.0 0.6215768263 -2.4771920106 0.9046536940 + OXYGEN 8.0 -1.9444866489 1.1771518276 1.6075851628 + OXYGEN 8.0 -1.3063231566 -1.5395482488 0.3093859402 + CARBON 6.0 0.0306063065 -1.4984807366 0.4909342753 + CARBON 6.0 -2.2432158615 1.0361653072 0.4485993459 + OXYGEN 8.0 -1.3059687812 0.9915747475 -0.5491441821 + HYDROGEN 1.0 -1.6797241912 -2.3809417692 0.5626194555 + HYDROGEN 1.0 2.5659389428 -1.0860459682 0.6545027655 + HYDROGEN 1.0 0.2649841276 2.9252457238 -0.9738294158 + HYDROGEN 1.0 3.8808933087 0.9273575475 0.1189809687 + HYDROGEN 1.0 2.7227544719 2.9493894522 -0.7061883262 + HYDROGEN 1.0 -3.7132291833 -0.0344977905 -0.6124420248 + HYDROGEN 1.0 -4.3416012092 1.0012927063 0.6787567282 + HYDROGEN 1.0 -3.7817078762 1.6958739829 -0.8488614151 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:12:24 2014 C9H8O4 -E(RHF)= -644.6757054813, E(NUC)= 786.6671229345, 4 ITERS +E(RHF)= -644.6757054813, E(NUC)= 786.6671229210, 4 ITERS $VEC - 1 1-3.97358470E-07-9.42550582E-05 2.03803881E-04 1.84628239E-04-4.09621774E-05 - 1 2-3.80677874E-03 5.45396460E-04-9.94397471E-04 3.98433962E-04-6.71649646E-06 - 1 3-5.76952189E-05 5.37779299E-05 3.61304707E-05-7.06769470E-06 8.90793489E-04 - 1 4-1.23205400E-03-2.62215168E-04-3.75111951E-05-2.44610431E-05-2.00535453E-04 - 1 5 1.26099617E-05-3.12029702E-05 1.29640031E-05 2.02329981E-03-1.12000112E-03 - 1 6-3.10377118E-04-2.12373669E-05 1.58352394E-06 2.28851477E-05-5.57216020E-05 - 1 7 1.82848562E-05-1.09663898E-05 2.48223704E-05-1.35632441E-04 5.58127777E-04 - 1 8-2.12741706E-04 3.20211789E-06 2.98889637E-05 8.94771555E-06-1.35630036E-05 - 1 9 1.49278332E-05-4.07517481E-05-1.14126892E-04 1.13319436E-04-5.72059503E-05 - 1 10 1.50593042E-05 9.01860366E-05-1.54881969E-04 1.75808164E-04-7.70368408E-05 - 1 11-1.11638487E-03 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18-2.68771661E-03 5.27158947E-02 6.83887909E-02-3.45057838E-02 2.62893089E-03 +45 19 6.50836932E-03-2.06349972E-02-2.38023711E-02-4.14333725E-02 6.24073047E-03 +45 20-1.37483759E-03 4.49202069E-02 2.05572896E-02 2.09274557E-03-1.97646745E-02 +45 21 4.22837718E-02-1.13471054E-01-3.25779933E-02-3.66829849E-02 1.16498070E-01 +45 22 1.01123099E-01-2.17760845E-02-1.13244973E-01 1.33367260E-02-8.16978249E-03 +45 23 9.62219777E-02 7.13120641E-02-1.98133848E-01-1.86142066E-01 1.26368204E-01 +45 24 6.60593870E-02-2.04325386E-01-1.01301575E-02-1.71130455E-02-5.30209248E-03 +45 25 1.17421606E-03 5.57606259E-05-1.21714665E-03 1.90318965E-02 1.31388628E-02 +45 26-2.30547011E-02-2.14496373E-02-5.20501533E-02-6.38949501E-02 7.18346387E-04 +45 27-3.65051412E-02-4.83943504E-02-5.01715775E-02 +46 1-2.37123072E-04 6.61655289E-04-2.06352303E-02 6.13651432E-02 1.77167160E-01 +46 2 4.63637867E-03-1.87594787E-02 4.68662814E-02 1.28626469E-01-1.04886486E-03 +46 3 1.22503944E-03 1.81689783E-02-7.52130472E-02-2.04778568E-01 1.07937710E-02 +46 4 1.66377247E-02-6.44305258E-02-1.68207836E-01-8.45001365E-05 2.04412574E-05 +46 5 9.76783809E-03-3.27160867E-02-9.07876417E-02-1.67564213E-04 8.76405939E-03 +46 6-2.59771918E-02-7.10599254E-02 4.28236567E-04-1.71487807E-03 3.34959604E-02 +46 7-9.25075554E-02-2.72805594E-01-6.17898199E-04 2.75317572E-02-7.62190065E-02 +46 8-2.25640727E-01 6.11321863E-04-1.51615436E-03-1.63435845E-03-1.59087331E-03 +46 9-1.14582204E-03-4.62014012E-03 1.34873297E-03 3.26403044E-03-2.99475015E-03 +46 10 6.15461422E-04 1.00774049E-03-3.43900015E-02 9.83862983E-02 3.10956517E-01 +46 11-1.36475247E-02-3.47949358E-02 8.93280414E-02 2.79449229E-01 4.51129663E-04 +46 12-9.25080807E-04-3.27008476E-03 3.00894550E-02 7.61525019E-02-1.61932180E-04 +46 13-7.04963147E-03 1.10684903E-02 4.80663243E-02 1.64247133E-04-5.15287159E-04 +46 14 1.99480456E-02-5.92714440E-02-1.63487013E-01-1.07764813E-03 1.64480556E-02 +46 15-4.99383977E-02-1.37719019E-01 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+47 1-4.99706266E-05 1.39674556E-03-2.59629431E-02 7.36643485E-02 2.19663380E-01 +47 2 3.96603744E-03-2.10474831E-02 6.43293264E-02 1.84897397E-01 1.68386260E-03 +47 3-2.36319842E-03 3.13734660E-02-7.33887730E-02-2.33225535E-01-1.98304587E-02 +47 4 1.96775747E-02-5.06029703E-02-2.03121868E-01-5.96955629E-05 1.36319408E-03 +47 5-3.22083591E-02 9.85407139E-02 2.84167076E-01-5.83723756E-03-2.39906484E-02 +47 6 8.33120420E-02 2.42671585E-01-7.71680587E-04 2.22124212E-03-1.03008436E-02 +47 7 1.61089726E-02 5.15614800E-02 1.03668944E-02-9.14156356E-03 1.00020405E-02 +47 8 4.37848759E-02 3.70025291E-04-7.53455732E-04-1.00622702E-02-4.58866198E-03 +47 9-7.36106440E-03 1.34880361E-02-8.56855618E-03-3.29211361E-03-4.63408097E-04 +47 10-8.55251635E-04 2.65742844E-03 6.72941380E-03-1.95175276E-02-7.19783134E-02 +47 11-2.54671554E-03 1.84401209E-03-3.24465854E-02-6.26195474E-02-2.11316963E-03 +47 12 7.61987610E-03 1.52610169E-02-9.86132424E-02-2.81892757E-01 5.77676653E-03 +47 13 5.13854123E-02-7.10046228E-02-2.09827181E-01-1.04385246E-04 2.51534933E-04 +47 14-3.87531705E-03 8.51482956E-03 1.98958280E-02 1.34702663E-03-3.13160659E-03 +47 15 8.05973186E-03 1.81786889E-02-1.69076221E-03 7.42510074E-03-1.92396288E-02 +47 16-2.34708388E-02 4.56001569E-02-1.36020636E-02-1.89313369E-02-2.17308510E-02 +47 17 3.96064773E-02-8.25167736E-04 2.24538398E-03-3.35264184E-03 8.09841645E-03 +47 18 9.61348593E-03 3.70938302E-03-2.16459952E-03 4.47187699E-03 8.17447798E-03 +47 19 5.61305184E-04-4.66568111E-04 7.81374185E-04-4.90388559E-03-7.14419351E-03 +47 20-1.16962281E-02-2.24188019E-03-2.29884275E-03 3.59465304E-03-1.15725960E-02 +47 21 3.13060645E-02 5.30846624E-02 1.98276949E-03-5.43246307E-02 2.83944383E-02 +47 22 2.47840291E-02 3.30640133E-03 1.74789809E-02 1.35227382E-02-3.42516957E-02 +47 23 2.68377993E-02 7.48165930E-02 1.39539393E-01-4.48329352E-02 2.15258792E-02 +47 24 7.13436950E-02 1.33416148E-01-2.03609205E-03-2.03253853E-03 9.66023771E-04 +47 25 6.89711805E-04-4.64257735E-04-7.96756179E-03 7.02762150E-04-3.47450673E-04 +47 26-2.05029648E-03-2.00874115E-03 4.78891794E-03-1.38122407E-03 1.79922964E-03 +47 27-1.72708188E-03 6.07984048E-04-1.59209157E-03 $END $GRAD E= -644.6757054813 GMAX= 0.0001369 GRMS= 0.0000352 -CARBON 6. -1.0181024547E-05 5.1697524577E-05 1.3673216556E-04 -CARBON 6. 4.5610498849E-06 -2.0516465530E-05 -5.3748121730E-05 -CARBON 6. -1.0860724877E-05 2.7552728889E-05 4.3232360849E-06 -CARBON 6. 2.6996620135E-05 -2.7394751458E-05 -5.5109621352E-06 -CARBON 6. 1.9255721108E-05 -2.9564104551E-05 -2.5824636237E-05 -CARBON 6. 3.0850645152E-05 -3.0644825107E-05 -8.5631392273E-05 -CARBON 6. -1.2368011266E-05 9.4171926690E-06 5.4187314562E-05 -OXYGEN 8. 8.7116005942E-06 8.8154562389E-06 2.9017570488E-05 -OXYGEN 8. -6.7613858323E-06 -4.8970449242E-05 -6.0284556777E-06 -OXYGEN 8. -3.2932691694E-06 2.7359063726E-05 4.7346046297E-05 -CARBON 6. -1.5850992289E-05 -1.1994351362E-05 -1.3347090509E-05 -CARBON 6. 4.4932968446E-06 1.3689187433E-04 -1.7306749003E-05 -OXYGEN 8. -1.2580134726E-06 -3.5684813962E-05 -7.8405255240E-07 -HYDROGEN 1. 3.7521824178E-06 -1.5312315501E-05 -4.0634527355E-05 -HYDROGEN 1. -3.1274999392E-06 -2.5958476369E-05 -5.3036818483E-05 -HYDROGEN 1. -5.5687684095E-06 9.9846411563E-06 3.3242356406E-05 -HYDROGEN 1. 2.3846058606E-06 -1.7144416110E-05 -2.2753790031E-05 -HYDROGEN 1. -1.2551323187E-05 5.2653739153E-06 -8.3336950478E-06 -HYDROGEN 1. -2.9375533955E-06 -4.3355446376E-06 7.6914809786E-06 -HYDROGEN 1. 5.0018873804E-07 -2.1544960852E-05 4.6040881887E-06 -HYDROGEN 1. -1.6747345517E-05 1.2081633767E-05 1.5796027823E-05 +CARBON 6. -1.0181060942E-05 5.1697508745E-05 1.3673217776E-04 +CARBON 6. 4.5610120469E-06 -2.0516490982E-05 -5.3748118820E-05 +CARBON 6. -1.0860720364E-05 2.7552765896E-05 4.3232171020E-06 +CARBON 6. 2.6996657007E-05 -2.7394762803E-05 -5.5109554996E-06 +CARBON 6. 1.9255721221E-05 -2.9564114156E-05 -2.5824644362E-05 +CARBON 6. 3.0850675021E-05 -3.0644839306E-05 -8.5631373896E-05 +CARBON 6. -1.2368014356E-05 9.4172343431E-06 5.4187311186E-05 +OXYGEN 8. 8.7116020187E-06 8.8154423622E-06 2.9017583157E-05 +OXYGEN 8. -6.7613711493E-06 -4.8970447932E-05 -6.0284832624E-06 +OXYGEN 8. -3.2932587102E-06 2.7359088816E-05 4.7346037587E-05 +CARBON 6. -1.5851007909E-05 -1.1994361080E-05 -1.3347108923E-05 +CARBON 6. 4.4932956139E-06 1.3689187013E-04 -1.7306736842E-05 +OXYGEN 8. -1.2580150094E-06 -3.5684829047E-05 -7.8403207868E-07 +HYDROGEN 1. 3.7521859194E-06 -1.5312311170E-05 -4.0634524201E-05 +HYDROGEN 1. -3.1274919682E-06 -2.5958473155E-05 -5.3036818343E-05 +HYDROGEN 1. -5.5687616592E-06 9.9846450829E-06 3.3242352698E-05 +HYDROGEN 1. 2.3846045794E-06 -1.7144422625E-05 -2.2753786964E-05 +HYDROGEN 1. -1.2551329015E-05 5.2653753334E-06 -8.3336978757E-06 +HYDROGEN 1. -2.9375547412E-06 -4.3355439379E-06 7.6914789245E-06 +HYDROGEN 1. 5.0018890596E-07 -2.1544964198E-05 4.6040871189E-06 +HYDROGEN 1. -1.6747347092E-05 1.2081640123E-05 1.5796035593E-05 $END -------------------- DATA FROM NSERCH= 30 -------------------- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0823683289 -0.1996482653 0.2986601830 - CARBON 6.0 0.7889845387 2.0625504870 -0.6172416069 - CARBON 6.0 2.8162723980 0.9309280517 -0.0032148320 - CARBON 6.0 2.1647406005 2.0657267939 -0.4658827739 - CARBON 6.0 -3.6154266221 0.9202915793 -0.1135776836 - CARBON 6.0 0.6947107853 -0.2260359452 0.1476335690 - CARBON 6.0 0.0612155200 0.9279289397 -0.3096860816 - OXYGEN 8.0 0.6216082723 -2.4771680298 0.9048601967 - OXYGEN 8.0 -1.9444295882 1.1771857674 1.6075906461 - OXYGEN 8.0 -1.3062574978 -1.5397408144 0.3092166616 - CARBON 6.0 0.0306510310 -1.4985233118 0.4909696014 - CARBON 6.0 -2.2432015307 1.0361310544 0.4486186678 - OXYGEN 8.0 -1.3059882215 0.9914818665 -0.5491617872 - HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 - HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 - HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 - HYDROGEN 1.0 3.8808280467 0.9276711253 0.1191337648 - HYDROGEN 1.0 2.7227093393 2.9494949027 -0.7058328786 - HYDROGEN 1.0 -3.7136243850 -0.0342819968 -0.6121474217 - HYDROGEN 1.0 -4.3416294530 1.0022086637 0.6787032895 - HYDROGEN 1.0 -3.7813016476 1.6959913650 -0.8491504267 ---- CLOSED SHELL ORBITALS --- GENERATED AT Sat Jan 4 15:08:31 2014 + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 + HYDROGEN 1.0 3.8808280465 0.9276711258 0.1191337655 + HYDROGEN 1.0 2.7227093385 2.9494949034 -0.7058328766 + HYDROGEN 1.0 -3.7136243838 -0.0342819968 -0.6121474234 + HYDROGEN 1.0 -4.3416294531 1.0022086611 0.6787032895 + HYDROGEN 1.0 -3.7813016492 1.6959913653 -0.8491504259 +--- CLOSED SHELL ORBITALS --- GENERATED AT Sun Jan 5 14:12:33 2014 C9H8O4 -E(RHF)= -644.6757056212, E(NUC)= 786.6632787963, 4 ITERS +E(RHF)= -644.6757056212, E(NUC)= 786.6632787564, 4 ITERS $VEC - 1 1-3.89782338E-07-9.42014376E-05 2.03797495E-04 1.84600684E-04-4.10120800E-05 - 1 2-3.80656706E-03 5.45376492E-04-9.94295156E-04 3.98039773E-04-6.71317115E-06 - 1 3-5.76709443E-05 5.37830846E-05 3.61335639E-05-7.05499059E-06 8.90511740E-04 - 1 4-1.23217547E-03-2.62145477E-04-3.76118793E-05-2.44582195E-05-2.00526556E-04 - 1 5 1.26234086E-05-3.11835067E-05 1.29918681E-05 2.02307413E-03-1.11994846E-03 - 1 6-3.10661658E-04-2.13745071E-05 1.58498673E-06 2.28932019E-05-5.57315839E-05 - 1 7 1.82886500E-05-1.09617474E-05 2.52259157E-05-1.35625958E-04 5.57997340E-04 - 1 8-2.12637248E-04 3.19478791E-06 2.98210805E-05 8.96019214E-06-1.35350389E-05 - 1 9 1.49141121E-05-4.04063497E-05-1.14016238E-04 1.13161587E-04-5.70467757E-05 - 1 10 1.50653567E-05 9.02026984E-05-1.54880554E-04 1.75800935E-04-7.70858909E-05 - 1 11-1.11764997E-03 4.85945116E-03-4.34681992E-03 2.04742072E-03-2.29549827E-05 - 1 12-1.57691136E-04 1.52267971E-05-2.70639871E-05 7.52692087E-06 4.16603812E-03 - 1 13 1.21056625E-03-3.38118514E-03 1.26372582E-03-6.44562257E-04-4.79949301E-04 - 1 14 9.82240815E-06-1.01612001E-04 3.60697678E-05 2.30926415E-03 9.15672332E-04 - 1 15 1.15670184E-03-2.67838620E-04 5.03821589E-05 1.07106978E-04 2.88413959E-05 - 1 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6.72602938E-03-1.95517745E-02-7.20199065E-02 +47 11-2.58749441E-03 1.78012760E-03-3.24719538E-02-6.26661434E-02-2.11677473E-03 +47 12 7.62952698E-03 1.52594851E-02-9.85850566E-02-2.81876640E-01 5.77302732E-03 +47 13 5.14138862E-02-7.09619322E-02-2.09816723E-01-1.04154956E-04 2.51271453E-04 +47 14-3.89028201E-03 8.51570898E-03 1.99130679E-02 1.34203716E-03-3.14582716E-03 +47 15 8.06054105E-03 1.81940928E-02-1.69091621E-03 7.42507779E-03-1.92344175E-02 +47 16-2.34571961E-02 4.55976237E-02-1.35998381E-02-1.89280981E-02-2.17182883E-02 +47 17 3.96039842E-02-8.22950532E-04 2.23935834E-03-3.36388765E-03 8.10077057E-03 +47 18 9.62088156E-03 3.70387103E-03-2.16901320E-03 4.47555641E-03 8.18048294E-03 +47 19 5.58068380E-04-4.56906745E-04 7.90562347E-04-4.89215466E-03-7.15081123E-03 +47 20-1.16996476E-02-2.22888716E-03-2.30218508E-03 3.59849366E-03-1.15718498E-02 +47 21 3.13042044E-02 5.30809282E-02 1.97635234E-03-5.43223049E-02 2.83922671E-02 +47 22 2.47878181E-02 3.30371610E-03 1.74756945E-02 1.35211843E-02-3.42508901E-02 +47 23 2.68445964E-02 7.48012071E-02 1.39529039E-01-4.48068265E-02 2.15428901E-02 +47 24 7.13232422E-02 1.33407103E-01-2.02973886E-03-2.02325178E-03 9.65614680E-04 +47 25 6.87884144E-04-4.68417961E-04-7.97909819E-03 6.98970943E-04-3.62869050E-04 +47 26-2.03614564E-03-1.99084619E-03 4.78803548E-03-1.37333397E-03 1.79956969E-03 +47 27-1.72883951E-03 6.07835196E-04-1.59989838E-03 $END $GRAD E= -644.6757056212 GMAX= 0.0000966 GRMS= 0.0000290 -CARBON 6. 5.2163867315E-05 5.9492705916E-05 7.3927495161E-05 -CARBON 6. 5.9064311263E-05 1.5249069076E-05 -4.9905015128E-05 -CARBON 6. -1.3144575865E-05 -3.7917197375E-05 2.8477984430E-05 -CARBON 6. -3.2205690572E-05 1.0658418826E-05 -1.5044531021E-05 -CARBON 6. 1.0694267030E-05 -2.0082816901E-05 -1.2233251265E-05 -CARBON 6. -2.2451458236E-05 1.9123671565E-06 -7.4921438209E-05 -CARBON 6. -2.7985270284E-06 -4.8324803162E-05 5.8791338824E-05 -OXYGEN 8. -2.2233062035E-06 2.2024174344E-06 2.1141610411E-05 -OXYGEN 8. -6.4090261926E-06 -3.0158121870E-05 7.8913475091E-07 -OXYGEN 8. -1.0375238859E-05 -9.2458357388E-07 3.5984718151E-05 -CARBON 6. -1.1967038106E-06 -8.4078070411E-08 6.3352862671E-06 -CARBON 6. 3.5631440915E-06 9.6624409732E-05 -1.8293158271E-05 -OXYGEN 8. -3.4906388585E-06 -1.9828969963E-05 -4.3937385217E-06 -HYDROGEN 1. 9.4629884800E-06 4.7817448021E-07 -3.6960293739E-05 -HYDROGEN 1. -1.7390497266E-05 -2.1093770075E-05 -3.2950392585E-05 -HYDROGEN 1. -1.8312037239E-05 1.8216559539E-06 2.8916712951E-05 -HYDROGEN 1. 2.9411295570E-06 3.9045896279E-06 -2.1688100138E-05 -HYDROGEN 1. 4.0562708761E-06 -2.9511366064E-06 -3.6475630483E-06 -HYDROGEN 1. -1.2607036715E-06 -7.9873719350E-07 8.6494029587E-07 -HYDROGEN 1. 1.6231205571E-06 -1.8369943022E-05 4.1990136727E-06 -HYDROGEN 1. -1.2310703888E-05 8.1903539461E-06 1.0609246055E-05 +CARBON 6. 5.2163880318E-05 5.9492708278E-05 7.3927470006E-05 +CARBON 6. 5.9064329714E-05 1.5249080336E-05 -4.9905011214E-05 +CARBON 6. -1.3144577479E-05 -3.7917220320E-05 2.8477991775E-05 +CARBON 6. -3.2205711869E-05 1.0658434500E-05 -1.5044532541E-05 +CARBON 6. 1.0694274830E-05 -2.0082812463E-05 -1.2233249592E-05 +CARBON 6. -2.2451470822E-05 1.9123746887E-06 -7.4921438189E-05 +CARBON 6. -2.7985249067E-06 -4.8324828907E-05 5.8791348768E-05 +OXYGEN 8. -2.2232923843E-06 2.2024049410E-06 2.1141612353E-05 +OXYGEN 8. -6.4090297353E-06 -3.0158100729E-05 7.8913845669E-07 +OXYGEN 8. -1.0375239043E-05 -9.2455986275E-07 3.5984689240E-05 +CARBON 6. -1.1966943991E-06 -8.4070672883E-08 6.3352951947E-06 +CARBON 6. 3.5631463249E-06 9.6624392689E-05 -1.8293161253E-05 +OXYGEN 8. -3.4906503845E-06 -1.9828965755E-05 -4.3937431946E-06 +HYDROGEN 1. 9.4629735653E-06 4.7815079736E-07 -3.6960276041E-05 +HYDROGEN 1. -1.7390499680E-05 -2.1093770581E-05 -3.2950384064E-05 +HYDROGEN 1. -1.8312039600E-05 1.8216518693E-06 2.8916712489E-05 +HYDROGEN 1. 2.9411310214E-06 3.9045941575E-06 -2.1688099505E-05 +HYDROGEN 1. 4.0562745059E-06 -2.9511376099E-06 -3.6475599917E-06 +HYDROGEN 1. -1.2606989828E-06 -7.9873394399E-07 8.6493611261E-07 +HYDROGEN 1. 1.6231224837E-06 -1.8369945072E-05 4.1990148185E-06 +HYDROGEN 1. -1.2310707490E-05 8.1903573592E-06 1.0609249015E-05 $END ----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH ----- ----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN ----- COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0823683289 -0.1996482653 0.2986601830 - CARBON 6.0 0.7889845387 2.0625504870 -0.6172416069 - CARBON 6.0 2.8162723980 0.9309280517 -0.0032148320 - CARBON 6.0 2.1647406005 2.0657267939 -0.4658827739 - CARBON 6.0 -3.6154266221 0.9202915793 -0.1135776836 - CARBON 6.0 0.6947107853 -0.2260359452 0.1476335690 - CARBON 6.0 0.0612155200 0.9279289397 -0.3096860816 - OXYGEN 8.0 0.6216082723 -2.4771680298 0.9048601967 - OXYGEN 8.0 -1.9444295882 1.1771857674 1.6075906461 - OXYGEN 8.0 -1.3062574978 -1.5397408144 0.3092166616 - CARBON 6.0 0.0306510310 -1.4985233118 0.4909696014 - CARBON 6.0 -2.2432015307 1.0361310544 0.4486186678 - OXYGEN 8.0 -1.3059882215 0.9914818665 -0.5491617872 - HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 - HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 - HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 - HYDROGEN 1.0 3.8808280467 0.9276711253 0.1191337648 - HYDROGEN 1.0 2.7227093393 2.9494949027 -0.7058328786 - HYDROGEN 1.0 -3.7136243850 -0.0342819968 -0.6121474217 - HYDROGEN 1.0 -4.3416294530 1.0022086637 0.6787032895 - HYDROGEN 1.0 -3.7813016476 1.6959913650 -0.8491504267 ---- OPTIMIZED RHF MO-S --- GENERATED AT Sat Jan 4 15:08:35 2014 -E= -644.6757056212, E(NUC)= 786.6632787963 + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 + HYDROGEN 1.0 3.8808280465 0.9276711258 0.1191337655 + HYDROGEN 1.0 2.7227093385 2.9494949034 -0.7058328766 + HYDROGEN 1.0 -3.7136243838 -0.0342819968 -0.6121474234 + HYDROGEN 1.0 -4.3416294531 1.0022086611 0.6787032895 + HYDROGEN 1.0 -3.7813016492 1.6959913653 -0.8491504259 +--- OPTIMIZED RHF MO-S --- GENERATED AT Sun Jan 5 14:12:36 2014 +E= -644.6757056212, E(NUC)= 786.6632787564 $VEC - 1 1-3.89782338E-07-9.42014376E-05 2.03797495E-04 1.84600684E-04-4.10120800E-05 - 1 2-3.80656706E-03 5.45376492E-04-9.94295156E-04 3.98039773E-04-6.71317115E-06 - 1 3-5.76709443E-05 5.37830846E-05 3.61335639E-05-7.05499059E-06 8.90511740E-04 - 1 4-1.23217547E-03-2.62145477E-04-3.76118793E-05-2.44582195E-05-2.00526556E-04 - 1 5 1.26234086E-05-3.11835067E-05 1.29918681E-05 2.02307413E-03-1.11994846E-03 - 1 6-3.10661658E-04-2.13745071E-05 1.58498673E-06 2.28932019E-05-5.57315839E-05 - 1 7 1.82886500E-05-1.09617474E-05 2.52259157E-05-1.35625958E-04 5.57997340E-04 - 1 8-2.12637248E-04 3.19478791E-06 2.98210805E-05 8.96019214E-06-1.35350389E-05 - 1 9 1.49141121E-05-4.04063497E-05-1.14016238E-04 1.13161587E-04-5.70467757E-05 - 1 10 1.50653567E-05 9.02026984E-05-1.54880554E-04 1.75800935E-04-7.70858909E-05 - 1 11-1.11764997E-03 4.85945116E-03-4.34681992E-03 2.04742072E-03-2.29549827E-05 - 1 12-1.57691136E-04 1.52267971E-05-2.70639871E-05 7.52692087E-06 4.16603812E-03 - 1 13 1.21056625E-03-3.38118514E-03 1.26372582E-03-6.44562257E-04-4.79949301E-04 - 1 14 9.82240815E-06-1.01612001E-04 3.60697678E-05 2.30926415E-03 9.15672332E-04 - 1 15 1.15670184E-03-2.67838620E-04 5.03821589E-05 1.07106978E-04 2.88413959E-05 - 1 16-4.04672893E-05-1.11597283E-05-3.18704443E-04-1.21697501E-04 1.90408237E-04 - 1 17 1.38521630E-04 9.95834685E-01 2.35649450E-02 1.35080567E-03-1.32730540E-03 - 1 18 7.10988010E-04-1.46453331E-02-3.90037739E-03 1.17016572E-03-1.06676804E-03 - 1 19 5.56237579E-05 1.27123530E-04-1.28927885E-04 4.03129915E-05-3.22316926E-05 - 1 20 3.11413525E-03-8.81213306E-03-3.05586390E-05-1.20269742E-03-3.16466306E-06 - 1 21-9.17873125E-05-2.10185701E-05 6.34704517E-05 2.34572159E-05 6.32040371E-04 - 1 22 2.51339110E-04-2.30156713E-04-1.00615065E-04-8.00235817E-04-1.45797926E-05 - 1 23-2.49287648E-05-6.79190819E-06 2.53386910E-07-1.03980200E-04 1.99454239E-04 - 1 24 3.89193790E-04-2.12787518E-04 5.01229206E-04 1.03143901E-03-4.53666617E-05 - 1 25 1.53040529E-05-8.17350974E-05-1.56853252E-04 1.77269728E-05 3.00740900E-04 - 1 26-5.33063588E-05-1.28184180E-04 5.06403582E-05-8.43584916E-05-1.09445214E-07 - 1 27 1.64445234E-05-4.69750883E-06-6.92998353E-05 - 2 1 1.30848274E-05 1.99348344E-05 1.70811640E-04-6.06788519E-05 3.24880306E-05 - 2 2-4.35485485E-03 1.06213475E-03-2.01218854E-03 9.18841453E-04-4.18369247E-05 - 2 3-3.63240208E-04-3.62293413E-05-5.20968358E-05 1.37925218E-05 6.14746638E-03 - 2 4 2.84570706E-03-3.94904078E-03 1.55047472E-03-2.35454748E-05-1.81226755E-04 - 2 5 3.12437826E-05-2.10425682E-05 1.59422523E-05 3.10720257E-03-1.75738536E-03 - 2 6-1.20359871E-04-2.14130221E-04 1.19128930E-05 1.70193288E-05 1.75364488E-04 - 2 7 1.31233829E-05 1.29093254E-05-4.25754503E-03 1.24287781E-03 1.40035667E-03 - 2 8-2.88473439E-04 6.71435128E-07-5.80997844E-05-5.85225117E-05-3.92154295E-06 - 2 9 1.89821771E-05 1.97617331E-04-2.59733381E-04 1.74243137E-04 6.69720794E-04 - 2 10-7.32769861E-06-8.46771569E-05-8.33840238E-05-2.06206640E-04 9.32996009E-05 - 2 11 3.68876705E-03 4.04074811E-03 6.89750883E-03-2.11794282E-03 1.15502655E-04 - 2 12 9.13985986E-04-1.82779774E-05 7.96075483E-05-2.53630540E-05-3.97068226E-03 - 2 13-1.11657257E-02 1.10451621E-04-9.85896214E-04-1.78440566E-06 1.40725290E-05 - 2 14 2.50038265E-05 5.75002499E-06 2.75734772E-06-3.00283089E-04-2.24911793E-04 - 2 15-2.92903922E-04 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16-1.91805736E-03-6.36018203E-03 7.03434050E-01 1.55597116E-01-6.67535813E-02 +33 17-3.19106361E-01 7.07706651E-04 3.46547515E-01 1.18697063E-01-1.96274588E-02 +33 18 4.48765806E-03-1.04955768E+00-5.27270092E-01 1.78377696E-01-8.84711201E-02 +33 19 1.28154293E-02-1.50386906E-02-1.45518404E-01-1.47778472E-01 3.04759012E-02 +33 20-4.24280300E+00-2.31351022E+00-1.37866292E+00 1.17821921E-01 4.60826346E-03 +33 21-1.67021313E-01-1.82700629E-01-5.99835144E-02 1.12668228E-02-6.94625072E-01 +33 22-1.49630815E-01 1.67934521E-01 4.39585917E-02-7.55670086E-03-1.82382421E+00 +33 23-2.00431372E-01 1.99881565E-02-2.99547981E-02 5.92932933E+00 1.66226010E+00 +33 24-7.35474085E-02 5.72134036E-01 1.02506671E-01-1.70927988E-01 3.09023192E-01 +33 25 1.00506275E+00-4.84824653E-01-1.46186137E+00-1.48529447E-01-7.69772520E-01 +33 26 1.48681201E-01 7.22294769E-01-4.35467950E-02-5.81511936E-02 1.20009732E-02 +33 27 3.46584447E-02-4.57001778E-02 4.67204712E-02 $END POPULATION ANALYSIS CARBON 6.16049 -0.16049 6.05331 -0.05331 @@ -47166,865 +47166,865 @@ HYDROGEN 0.79677 0.20323 0.85518 0.14482 DIPOLE -0.595736 1.546013 -2.626834 $GRAD E= -644.6757056212 GMAX= 0.0000966 GRMS= 0.0000290 -CARBON 6. 5.2170951346E-05 5.9535434721E-05 7.3963576382E-05 -CARBON 6. 5.9040593389E-05 1.5237467667E-05 -4.9959628191E-05 -CARBON 6. -1.3154227930E-05 -3.7872533118E-05 2.8480626272E-05 -CARBON 6. -3.2230766237E-05 1.0675669314E-05 -1.5087408099E-05 -CARBON 6. 1.0685747295E-05 -2.0152032487E-05 -1.2285623645E-05 -CARBON 6. -2.2442622302E-05 1.9260522019E-06 -7.4896379179E-05 -CARBON 6. -2.8054885422E-06 -4.8338035328E-05 5.8770360235E-05 -OXYGEN 8. -2.1689034556E-06 2.2544870006E-06 2.1279694826E-05 -OXYGEN 8. -6.4459952084E-06 -3.0131607595E-05 7.2646604926E-07 -OXYGEN 8. -1.0335368663E-05 -9.4438286846E-07 3.6056731143E-05 -CARBON 6. -1.1690617872E-06 -6.9675876743E-08 6.3993768222E-06 -CARBON 6. 3.5478017000E-06 9.6598433800E-05 -1.8337787161E-05 -OXYGEN 8. -3.4986178185E-06 -1.9888999727E-05 -4.4403738502E-06 -HYDROGEN 1. 9.4665256817E-06 4.7713952297E-07 -3.6953541512E-05 -HYDROGEN 1. -1.7388886523E-05 -2.1088435818E-05 -3.2944394551E-05 -HYDROGEN 1. -1.8315010319E-05 1.8188754687E-06 2.8909199338E-05 -HYDROGEN 1. 2.9402351123E-06 3.9102312311E-06 -2.1687098689E-05 -HYDROGEN 1. 4.0530690172E-06 -2.9495950761E-06 -3.6533708023E-06 -HYDROGEN 1. -1.2596874898E-06 -8.0616389727E-07 8.6329014781E-07 -HYDROGEN 1. 1.6217143333E-06 -1.8374459166E-05 4.1938479740E-06 -HYDROGEN 1. -1.2312001599E-05 8.1821300302E-06 1.0602436491E-05 +CARBON 6. 5.2170964160E-05 5.9535437684E-05 7.3963551079E-05 +CARBON 6. 5.9040611110E-05 1.5237478991E-05 -4.9959624989E-05 +CARBON 6. -1.3154230001E-05 -3.7872555368E-05 2.8480633169E-05 +CARBON 6. -3.2230788261E-05 1.0675685412E-05 -1.5087410349E-05 +CARBON 6. 1.0685754640E-05 -2.0152028883E-05 -1.2285622335E-05 +CARBON 6. -2.2442635073E-05 1.9260599724E-06 -7.4896379283E-05 +CARBON 6. -2.8054868809E-06 -4.8338061100E-05 5.8770369767E-05 +OXYGEN 8. -2.1688891694E-06 2.2544750608E-06 2.1279697374E-05 +OXYGEN 8. -6.4459994101E-06 -3.0131586459E-05 7.2646915487E-07 +OXYGEN 8. -1.0335368682E-05 -9.4435940720E-07 3.6056702550E-05 +CARBON 6. -1.1690522593E-06 -6.9668307960E-08 6.3993859608E-06 +CARBON 6. 3.5478034574E-06 9.6598416387E-05 -1.8337790553E-05 +OXYGEN 8. -3.4986299820E-06 -1.9888996062E-05 -4.4403790703E-06 +HYDROGEN 1. 9.4665107941E-06 4.7711582252E-07 -3.6953523776E-05 +HYDROGEN 1. -1.7388888936E-05 -2.1088436257E-05 -3.2944386024E-05 +HYDROGEN 1. -1.8315012759E-05 1.8188713715E-06 2.8909198798E-05 +HYDROGEN 1. 2.9402365385E-06 3.9102358426E-06 -2.1687098095E-05 +HYDROGEN 1. 4.0530725683E-06 -2.9495960381E-06 -3.6533678266E-06 +HYDROGEN 1. -1.2596828212E-06 -8.0616073057E-07 8.6328595472E-07 +HYDROGEN 1. 1.6217162208E-06 -1.8374461283E-05 4.1938490884E-06 +HYDROGEN 1. -1.2312005255E-05 8.1821333541E-06 1.0602439405E-05 $END CAUTION, APPROXIMATE HESSIAN! $HESS -ENERGY IS -644.6757056212 E(NUC) IS 786.6632787963 - 1 1 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11-5.44990741E-04 8.77067766E-04 4.61529311E-04-6.81179005E-05 8.66515518E-03 +60 12 2.56273208E-03-7.33151974E-03-1.30322883E-01 1.49923048E-03 2.24731110E-01 +60 13 2.00096225E-02-1.16743821E-02-1.72227415E-02 +61 1-7.18932674E-03-3.78978744E-03 1.67210707E-03-6.85836063E-03-2.99904987E-03 +61 2 1.99468262E-03 1.20864486E-03 6.40393719E-03-1.43091930E-03 5.04382044E-03 +61 3-1.67118737E-03 2.48721090E-03-1.12162817E-01 6.31708236E-02-2.72077648E-02 +61 4 3.33793612E-03-4.09124275E-03-1.26004831E-03 9.61197043E-05 7.28911769E-03 +61 5-8.67178851E-03 9.27644818E-04-4.27245722E-03-1.38099204E-02-8.12715841E-04 +61 6-7.77451414E-03-3.43414365E-03 2.80252152E-03 2.23668000E-03-1.21728896E-03 +61 7-2.94730582E-03 5.33308279E-03 1.54405012E-02 1.01293789E-02 3.15940959E-02 +61 8-2.02698056E-02-5.93688184E-04-4.12467385E-03 1.25062994E-03-1.19016266E-03 +61 9-2.07797750E-03 2.25111105E-03 2.29394795E-03 1.22951257E-03 1.10626313E-03 +61 10 1.77616052E-03 1.12740625E-03-9.18969446E-04 2.34980766E-04-1.10782477E-03 +61 11 1.09704315E-03-5.02919484E-04 8.41722830E-04 1.04382184E-04-9.03025183E-04 +61 12-6.26821289E-03 1.45615948E-02 1.37239785E-02-4.07030941E-02 2.00096225E-02 +61 13 9.15851871E-02-4.03463569E-02 1.62455004E-02 +62 1 1.04314120E-02-1.34864036E-03-1.87140397E-02 8.01672908E-03 4.13706145E-03 +62 2-2.60807822E-03-1.05816102E-03-7.12544384E-03 1.80454294E-03-5.78663477E-03 +62 3 2.93114614E-03-6.36964760E-04 3.65596249E-02-2.75979661E-01 1.12846367E-01 +62 4-8.33985884E-03 6.02189522E-03 1.28704502E-02-4.34177292E-03-1.03845913E-02 +62 5 8.76257635E-03-2.56757362E-03 7.60666292E-03 2.34995612E-02-1.54006958E-03 +62 6 5.02979366E-03-6.35230431E-03 2.64904998E-03-2.28206298E-04-1.33638660E-03 +62 7 2.01655686E-03-1.00151232E-02-2.75028570E-02-1.40718206E-03 2.07457936E-02 +62 8-1.50578631E-03 2.12695590E-03 5.20669014E-03 2.68527836E-03 1.12223220E-04 +62 9-3.14870414E-04-7.60796868E-04-2.16546833E-03-3.90603430E-04 4.15865684E-03 +62 10-2.23148368E-03-9.41724160E-04-2.56216149E-04 4.90620524E-04 2.10461471E-03 +62 11 4.87327225E-04 1.65525125E-03-5.81407024E-04-6.13819057E-04 1.10767558E-02 +62 12-1.20076435E-02 1.63622751E-02-5.35061776E-03 3.25146720E-02-1.16743821E-02 +62 13-4.03463569E-02 2.33019585E-01-1.11515404E-01 +63 1 1.22294079E-02-6.65027338E-04-1.86573189E-02 9.27731494E-03 5.58799208E-03 +63 2-3.41775599E-03-4.85050614E-04-1.10068339E-02 2.63417605E-03-9.01134457E-03 +63 3 5.22706940E-03-2.18957317E-03-1.90867793E-02 5.83298906E-02-2.09184553E-01 +63 4-1.12933847E-02 9.25402789E-03 1.53288608E-02-2.46130303E-03-1.45987504E-02 +63 5 1.21500268E-02-4.45461429E-03 9.98924991E-03 2.94224578E-02 6.27040427E-04 +63 6 9.60480827E-03-1.72194360E-03 5.59779057E-04 5.06741599E-04 3.28007953E-04 +63 7 7.03278401E-03-1.32851347E-02-3.90991982E-02-5.05485916E-03 1.28263778E-02 +63 8-2.50194624E-05 2.50606954E-03 5.61184491E-03 1.09629568E-03-3.89998161E-04 +63 9-1.19644106E-03-5.58079577E-04-2.51936984E-03 7.96428369E-05 3.74931305E-03 +63 10-2.23197828E-03-1.51651542E-03-1.53723754E-04 7.36707382E-05 2.87792313E-03 +63 11 7.96116375E-05 2.12603281E-03-1.37941740E-03-2.76943306E-04 1.38580912E-02 +63 12-8.26798848E-03 7.90353001E-03-7.54700894E-03 4.35359445E-02-1.72227415E-02 +63 13 1.62455004E-02-1.11515404E-01 2.19814571E-01 $END $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -644.6757056212 - 5.217095135E-05 5.953543472E-05 7.396357638E-05 5.904059339E-05 1.523746767E-05 --4.995962819E-05-1.315422793E-05-3.787253312E-05 2.848062627E-05-3.223076624E-05 - 1.067566931E-05-1.508740810E-05 1.068574730E-05-2.015203249E-05-1.228562364E-05 --2.244262230E-05 1.926052202E-06-7.489637918E-05-2.805488542E-06-4.833803533E-05 - 5.877036023E-05-2.168903456E-06 2.254487001E-06 2.127969483E-05-6.445995208E-06 --3.013160760E-05 7.264660493E-07-1.033536866E-05-9.443828685E-07 3.605673114E-05 --1.169061787E-06-6.967587674E-08 6.399376822E-06 3.547801700E-06 9.659843380E-05 --1.833778716E-05-3.498617819E-06-1.988899973E-05-4.440373850E-06 9.466525682E-06 - 4.771395230E-07-3.695354151E-05-1.738888652E-05-2.108843582E-05-3.294439455E-05 --1.831501032E-05 1.818875469E-06 2.890919934E-05 2.940235112E-06 3.910231231E-06 --2.168709869E-05 4.053069017E-06-2.949595076E-06-3.653370802E-06-1.259687490E-06 --8.061638973E-07 8.632901478E-07 1.621714333E-06-1.837445917E-05 4.193847974E-06 --1.231200160E-05 8.182130030E-06 1.060243649E-05 --5.957362624E-01 1.546013432E+00-2.626833935E+00 + 5.217096416E-05 5.953543768E-05 7.396355108E-05 5.904061111E-05 1.523747899E-05 +-4.995962499E-05-1.315423000E-05-3.787255537E-05 2.848063317E-05-3.223078826E-05 + 1.067568541E-05-1.508741035E-05 1.068575464E-05-2.015202888E-05-1.228562234E-05 +-2.244263507E-05 1.926059972E-06-7.489637928E-05-2.805486881E-06-4.833806110E-05 + 5.877036977E-05-2.168889169E-06 2.254475061E-06 2.127969737E-05-6.445999410E-06 +-3.013158646E-05 7.264691549E-07-1.033536868E-05-9.443594072E-07 3.605670255E-05 +-1.169052259E-06-6.966830796E-08 6.399385961E-06 3.547803457E-06 9.659841639E-05 +-1.833779055E-05-3.498629982E-06-1.988899606E-05-4.440379070E-06 9.466510794E-06 + 4.771158225E-07-3.695352378E-05-1.738888894E-05-2.108843626E-05-3.294438602E-05 +-1.831501276E-05 1.818871371E-06 2.890919880E-05 2.940236538E-06 3.910235843E-06 +-2.168709809E-05 4.053072568E-06-2.949596038E-06-3.653367827E-06-1.259682821E-06 +-8.061607306E-07 8.632859547E-07 1.621716221E-06-1.837446128E-05 4.193849088E-06 +-1.231200526E-05 8.182133354E-06 1.060243940E-05 +-5.957362627E-01 1.546013429E+00-2.626833929E+00 $END diff --git a/kml-gamess-us/hf/aspirin.inp b/kml-gamess-us-2013-05-01-r1/hf/aspirin.inp similarity index 100% rename from kml-gamess-us/hf/aspirin.inp rename to kml-gamess-us-2013-05-01-r1/hf/aspirin.inp diff --git a/kml-gamess-us/hf/aspirin.out b/kml-gamess-us-2013-05-01-r1/hf/aspirin.out similarity index 94% rename from kml-gamess-us/hf/aspirin.out rename to kml-gamess-us-2013-05-01-r1/hf/aspirin.out index e14fbd8..8637998 100644 --- a/kml-gamess-us/hf/aspirin.out +++ b/kml-gamess-us-2013-05-01-r1/hf/aspirin.out @@ -1,29 +1,28 @@ ----- GAMESS execution script 'rungms' ----- -This job is running on host fwnc7111 -under operating system Linux at Sat Jan 4 15:00:41 CET 2014 +This job is running on host wn452 +under operating system Linux at Sun Jan 5 14:05:41 CET 2014 +PBS has assigned the following compute nodes to this run: +wn452 Available scratch disk space (Kbyte units) at beginning of the job is -Filesystem 1K-blocks Used Available Use% Mounted on -/dev/mapper/vg1-home 309637120 299538472 6954008 98% /home -GAMESS temporary binary files will be written to /home/kml -GAMESS supplementary output files will be written to /home/kml/tmp/qmspeedtest/kml-gamess-us/hf +Filesystem Size Used Avail Use% Mounted on +mds1@o2ib:/scratch 485T 78T 403T 17% /lustre +GAMESS temporary binary files will be written to /lustre/scratch/tmp/pbs.5854265.nova +GAMESS supplementary output files will be written to /home/langner/qmspeedtest/kml-gamess-us/hf Copying input file aspirin.inp to your run's scratch directory... -cp aspirin.inp /home/kml/aspirin.F05 +cp aspirin.inp /lustre/scratch/tmp/pbs.5854265.nova/aspirin.F05 unset echo -/usr/local/src/gamess-2012.05.01.r1/ddikick.x /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin -ddi 1 1 fwnc7111 -scr /home/kml - - Distributed Data Interface kickoff program. - Initiating 1 compute processes on 1 nodes to run the following command: - /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x aspirin - +MPI kickoff will run GAMESS on 1 cores. +The binary to be executed is /usr/local/gamess/2013.05.01-R1/gamess.00.x +mpiexec -np 2 /usr/local/gamess/2013.05.01-R1/gamess.00.x ****************************************************** - * GAMESS VERSION = 1 MAY 2012 (R1) * + * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * - **************** 64 BIT LINUX VERSION **************** + **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT @@ -53,7 +52,8 @@ unset echo UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: - KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, + WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE @@ -71,6 +71,7 @@ unset echo WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: @@ -78,7 +79,7 @@ unset echo N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ - EXECUTION OF GAMESS BEGUN Sat Jan 4 15:00:41 2014 + EXECUTION OF GAMESS BEGUN Sun Jan 5 14:05:49 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $SYSTEM TIMLIM=60000.0 MWORDS=90 $END @@ -605,20 +606,20 @@ unset echo INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T - - + + ----------------------------------------------- STATISTICS ON AUTOMATIC COORDINATE GENERATION ----------------------------------------------- - NUMBER OF USER SPECIFIED BONDS 0 - NUMBER OF BONDS 21 - NUMBER OF ANGLES 32 - NUMBER OF TORSIONS 40 - NUMBER OF EXTRA COORD. 0 - NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 - NUMBER OF CONSTRAINED COORD. 0 - - TOTAL NUMBER OF PRIMITIVES 93 + NUMBER OF USER SPECIFIED BONDS 0 + NUMBER OF BONDS 21 + NUMBER OF ANGLES 32 + NUMBER OF TORSIONS 40 + NUMBER OF EXTRA COORD. 0 + NUMBER OF EXTRA COORD. FOR CONSTRAINTS 0 + NUMBER OF CONSTRAINED COORD. 0 + + TOTAL NUMBER OF PRIMITIVES 93 ----------------------------------------------- --- ENCODED Z MATRIX --- @@ -1088,7 +1089,7 @@ unset echo ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% ----------------------------- @@ -1266,8 +1267,8 @@ unset echo 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS @@ -1290,8 +1291,8 @@ unset echo 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A ...... END OF INITIAL ORBITAL SELECTION ...... - STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% ---------------------- AO INTEGRAL TECHNOLOGY @@ -1314,7 +1315,7 @@ unset echo DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.86% + TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 56.25% -------------------------- RHF SCF CALCULATION @@ -1350,8 +1351,8 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 23.3 SECONDS ( 1.8 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.4, LAST ITERATION= 1.3 + TIME TO FORM FOCK OPERATORS= 19.4 SECONDS ( 1.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6612036621 AFTER 13 ITERATIONS @@ -5059,8 +5060,8 @@ unset echo 132 H 21 S 0.030595 -0.053719 -0.034311 133 H 21 S 0.000719 0.002390 0.028871 ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 23.43 TOTAL CPU TIME = 23.6 ( 0.4 MIN) - TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 99.92% + STEP CPU TIME = 19.58 TOTAL CPU TIME = 19.7 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 19.7 SECONDS, CPU UTILIZATION IS 99.65% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION @@ -5633,13 +5634,13 @@ unset echo DX DY DZ /D/ (DEBYE) -0.446878 1.592141 -2.306015 2.837660 ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = 0.04 TOTAL CPU TIME = 23.6 ( 0.4 MIN) - TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 99.83% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 19.7 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 19.8 SECONDS, CPU UTILIZATION IS 99.60% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.22 TOTAL CPU TIME = 23.8 ( 0.4 MIN) - TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 99.79% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 19.9 ( 0.3 MIN) + TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 99.60% ---------------------- GRADIENT OF THE ENERGY @@ -5647,8 +5648,8 @@ unset echo THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 617125/ 169174 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 399950 ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.52 TOTAL CPU TIME = 27.3 ( 0.5 MIN) - TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 99.78% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 23.1 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 99.61% NSERCH= 0 ENERGY= -644.6612037 @@ -5769,27 +5770,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0944616301 -0.1981015436 0.3172724753 - CARBON 6.0 0.7406046858 2.0251731704 -0.5991628507 + CARBON 6.0 2.0944616301 -0.1981015437 0.3172724753 + CARBON 6.0 0.7406046858 2.0251731704 -0.5991628506 CARBON 6.0 2.7932721325 0.9594929853 0.0388830360 - CARBON 6.0 2.1125602744 2.0742097239 -0.4239489837 - CARBON 6.0 -3.6635804242 1.0341372212 -0.0668547388 - CARBON 6.0 0.7139738816 -0.2664174439 0.1446564689 + CARBON 6.0 2.1125602743 2.0742097239 -0.4239489837 + CARBON 6.0 -3.6635804242 1.0341372213 -0.0668547388 + CARBON 6.0 0.7139738815 -0.2664174440 0.1446564689 CARBON 6.0 0.0475412195 0.8691318323 -0.3041424181 - OXYGEN 8.0 0.7001532915 -2.5201320767 0.8881961941 - OXYGEN 8.0 -1.9389132736 1.4072290792 1.5648195696 - OXYGEN 8.0 -1.2519484845 -1.6747704162 0.2312155839 - CARBON 6.0 0.0852875341 -1.5661221899 0.4567677478 - CARBON 6.0 -2.2670009065 1.1373793250 0.4530322112 + OXYGEN 8.0 0.7001532916 -2.5201320768 0.8881961941 + OXYGEN 8.0 -1.9389132736 1.4072290793 1.5648195696 + OXYGEN 8.0 -1.2519484845 -1.6747704163 0.2312155839 + CARBON 6.0 0.0852875342 -1.5661221899 0.4567677478 + CARBON 6.0 -2.2670009065 1.1373793251 0.4530322112 OXYGEN 8.0 -1.3406587922 0.8853357275 -0.5340155129 - HYDROGEN 1.0 -1.5671299089 -2.5452699982 0.4606883919 + HYDROGEN 1.0 -1.5671299088 -2.5452699983 0.4606883919 HYDROGEN 1.0 2.6162883226 -1.0627156778 0.6713595445 HYDROGEN 1.0 0.2054039579 2.8799058467 -0.9579660684 - HYDROGEN 1.0 3.8549040233 0.9910295483 0.1805440191 - HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641704 - HYDROGEN 1.0 -3.8324665191 0.0414338371 -0.4590307606 - HYDROGEN 1.0 -4.3576646834 1.2176350700 0.7395227093 - HYDROGEN 1.0 -3.8264112700 1.7688698142 -0.8439460244 + HYDROGEN 1.0 3.8549040232 0.9910295483 0.1805440191 + HYDROGEN 1.0 2.6461713634 2.9770443546 -0.6457641703 + HYDROGEN 1.0 -3.8324665192 0.0414338372 -0.4590307606 + HYDROGEN 1.0 -4.3576646835 1.2176350702 0.7395227093 + HYDROGEN 1.0 -3.8264112700 1.7688698143 -0.8439460245 -------------------- @@ -6019,11 +6020,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 27.4 ( 0.5 MIN) - TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 99.67% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 23.1 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 99.61% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 27.4 ( 0.5 MIN) - TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 99.71% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 23.1 ( 0.4 MIN) + TOTAL WALL CLOCK TIME= 23.2 SECONDS, CPU UTILIZATION IS 99.66% -------------------------- RHF SCF CALCULATION @@ -6048,20 +6049,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 16.1 SECONDS ( 1.8 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.4 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 13.2 SECONDS ( 1.5 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.2 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6733667551 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 16.26 TOTAL CPU TIME = 43.7 ( 0.7 MIN) - TOTAL WALL CLOCK TIME= 43.8 SECONDS, CPU UTILIZATION IS 99.77% + STEP CPU TIME = 13.28 TOTAL CPU TIME = 36.4 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 99.75% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 43.9 ( 0.7 MIN) - TOTAL WALL CLOCK TIME= 43.9 SECONDS, CPU UTILIZATION IS 99.77% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 36.6 ( 0.6 MIN) + TOTAL WALL CLOCK TIME= 36.7 SECONDS, CPU UTILIZATION IS 99.75% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.35 TOTAL CPU TIME = 47.2 ( 0.8 MIN) - TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 99.81% + STEP CPU TIME = 3.16 TOTAL CPU TIME = 39.8 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 39.9 SECONDS, CPU UTILIZATION IS 99.80% NSERCH= 1 ENERGY= -644.6733668 @@ -6181,27 +6182,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0881275417 -0.1977610189 0.3096826320 + CARBON 6.0 2.0881275417 -0.1977610189 0.3096826321 CARBON 6.0 0.7377058233 2.0340797554 -0.6004709496 - CARBON 6.0 2.7901301255 0.9584042823 0.0291843251 - CARBON 6.0 2.1106807699 2.0776326829 -0.4300843764 - CARBON 6.0 -3.6298455553 1.0010350035 -0.0933473321 + CARBON 6.0 2.7901301254 0.9584042823 0.0291843252 + CARBON 6.0 2.1106807698 2.0776326829 -0.4300843764 + CARBON 6.0 -3.6298455553 1.0010350034 -0.0933473319 CARBON 6.0 0.7057439394 -0.2617934190 0.1428399951 - CARBON 6.0 0.0459171261 0.8777859943 -0.3047643910 - OXYGEN 8.0 0.6779682020 -2.5156016446 0.8898020569 - OXYGEN 8.0 -1.9305661409 1.3817963727 1.5919544812 - OXYGEN 8.0 -1.2637299915 -1.6370185256 0.2440736685 - CARBON 6.0 0.0689708371 -1.5543074521 0.4601665810 - CARBON 6.0 -2.2495792748 1.1164049205 0.4529954641 - OXYGEN 8.0 -1.3256463675 0.8856327768 -0.5297080535 - HYDROGEN 1.0 -1.6133285173 -2.4949406695 0.4693828554 - HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671508 - HYDROGEN 1.0 0.1971876974 2.8850936970 -0.9565334312 - HYDROGEN 1.0 3.8510866697 0.9859401658 0.1667450097 - HYDROGEN 1.0 2.6441932098 2.9790128381 -0.6534429259 - HYDROGEN 1.0 -3.7732372313 0.0135686813 -0.5053349550 - HYDROGEN 1.0 -4.3372729185 1.1667352311 0.7024878020 - HYDROGEN 1.0 -3.7868328340 1.7361169482 -0.8696048593 + CARBON 6.0 0.0459171261 0.8777859943 -0.3047643911 + OXYGEN 8.0 0.6779682019 -2.5156016446 0.8898020569 + OXYGEN 8.0 -1.9305661407 1.3817963727 1.5919544811 + OXYGEN 8.0 -1.2637299916 -1.6370185255 0.2440736684 + CARBON 6.0 0.0689708370 -1.5543074521 0.4601665810 + CARBON 6.0 -2.2495792747 1.1164049205 0.4529954641 + OXYGEN 8.0 -1.3256463675 0.8856327767 -0.5297080535 + HYDROGEN 1.0 -1.6133285174 -2.4949406694 0.4693828553 + HYDROGEN 1.0 2.5978647517 -1.0685174603 0.6620671509 + HYDROGEN 1.0 0.1971876974 2.8850936969 -0.9565334313 + HYDROGEN 1.0 3.8510866696 0.9859401659 0.1667450098 + HYDROGEN 1.0 2.6441932098 2.9790128382 -0.6534429258 + HYDROGEN 1.0 -3.7732372314 0.0135686812 -0.5053349548 + HYDROGEN 1.0 -4.3372729185 1.1667352311 0.7024878022 + HYDROGEN 1.0 -3.7868328341 1.7361169481 -0.8696048592 -------------------- @@ -6431,11 +6432,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 47.2 ( 0.8 MIN) - TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 99.81% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 39.8 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 39.9 SECONDS, CPU UTILIZATION IS 99.77% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 47.3 ( 0.8 MIN) - TOTAL WALL CLOCK TIME= 47.3 SECONDS, CPU UTILIZATION IS 99.81% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 39.8 ( 0.7 MIN) + TOTAL WALL CLOCK TIME= 39.9 SECONDS, CPU UTILIZATION IS 99.77% -------------------------- RHF SCF CALCULATION @@ -6452,7 +6453,7 @@ unset echo 3 2 0 -644.6745140558 -0.0001338056 0.001719447 0.001217558 0.000000000 0.000000000 23909511 724696 4 3 0 -644.6745508887 -0.0000368329 0.000508334 0.000243536 0.000000000 0.000000000 23089184 749792 5 4 0 -644.6745529504 -0.0000020617 0.000273433 0.000130319 0.000000000 0.000000000 21823739 784683 - 6 5 0 -644.6745534685 -0.0000005182 0.000137605 0.000031838 0.000000000 0.000000000 20705440 816463 + 6 5 0 -644.6745534685 -0.0000005181 0.000137605 0.000031838 0.000000000 0.000000000 20705440 816463 7 6 0 -644.6745535474 -0.0000000789 0.000049223 0.000016572 0.000000000 0.000000000 20035547 834178 8 7 0 -644.6745535629 -0.0000000155 0.000023289 0.000005755 0.000000000 0.000000000 18805608 861840 9 8 0 -644.6745535659 -0.0000000030 0.000010706 0.000003019 0.000000000 0.000000000 17600753 888239 @@ -6461,20 +6462,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 16.0 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO FORM FOCK OPERATORS= 13.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6745535663 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 16.11 TOTAL CPU TIME = 63.4 ( 1.1 MIN) - TOTAL WALL CLOCK TIME= 63.4 SECONDS, CPU UTILIZATION IS 99.86% + STEP CPU TIME = 13.61 TOTAL CPU TIME = 53.4 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 53.5 SECONDS, CPU UTILIZATION IS 99.81% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 63.5 ( 1.1 MIN) - TOTAL WALL CLOCK TIME= 63.6 SECONDS, CPU UTILIZATION IS 99.86% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 53.6 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 53.7 SECONDS, CPU UTILIZATION IS 99.83% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.36 TOTAL CPU TIME = 66.9 ( 1.1 MIN) - TOTAL WALL CLOCK TIME= 67.0 SECONDS, CPU UTILIZATION IS 99.87% + STEP CPU TIME = 3.16 TOTAL CPU TIME = 56.8 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 56.9 SECONDS, CPU UTILIZATION IS 99.82% NSERCH= 2 ENERGY= -644.6745536 @@ -6594,27 +6595,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0850226041 -0.1990815429 0.3065061716 - CARBON 6.0 0.7379283964 2.0396144668 -0.5980792228 - CARBON 6.0 2.7895723886 0.9569902622 0.0271826756 - CARBON 6.0 2.1118979105 2.0793698316 -0.4286657089 - CARBON 6.0 -3.6261553486 1.0082862221 -0.0935621570 - CARBON 6.0 0.7002613864 -0.2611635364 0.1415642641 - CARBON 6.0 0.0411866262 0.8822673473 -0.3059947298 - OXYGEN 8.0 0.6795214569 -2.5147664864 0.8904338961 - OXYGEN 8.0 -1.9280926993 1.3593014632 1.5853738993 - OXYGEN 8.0 -1.2633568236 -1.6360581927 0.2601033682 + CARBON 6.0 2.0850226040 -0.1990815428 0.3065061717 + CARBON 6.0 0.7379283964 2.0396144668 -0.5980792229 + CARBON 6.0 2.7895723885 0.9569902623 0.0271826757 + CARBON 6.0 2.1118979105 2.0793698317 -0.4286657089 + CARBON 6.0 -3.6261553485 1.0082862222 -0.0935621569 + CARBON 6.0 0.7002613863 -0.2611635364 0.1415642641 + CARBON 6.0 0.0411866261 0.8822673472 -0.3059947299 + OXYGEN 8.0 0.6795214569 -2.5147664865 0.8904338961 + OXYGEN 8.0 -1.9280926991 1.3593014632 1.5853738992 + OXYGEN 8.0 -1.2633568237 -1.6360581928 0.2601033681 CARBON 6.0 0.0662457957 -1.5546871007 0.4640728036 - CARBON 6.0 -2.2450415082 1.1123258296 0.4479658813 - OXYGEN 8.0 -1.3255868912 0.8953525001 -0.5364508720 - HYDROGEN 1.0 -1.6116040858 -2.4956454051 0.4899246515 - HYDROGEN 1.0 2.5905469482 -1.0748424512 0.6582767754 - HYDROGEN 1.0 0.1963118182 2.8922094958 -0.9529553259 - HYDROGEN 1.0 3.8520783121 0.9824695505 0.1637035989 - HYDROGEN 1.0 2.6475873788 2.9813639123 -0.6509396102 - HYDROGEN 1.0 -3.7681634901 0.0277649934 -0.5247072496 - HYDROGEN 1.0 -4.3348559095 1.1636191374 0.7046178826 - HYDROGEN 1.0 -3.7804620775 1.7521926573 -0.8630746966 + CARBON 6.0 -2.2450415081 1.1123258296 0.4479658813 + OXYGEN 8.0 -1.3255868912 0.8953525001 -0.5364508721 + HYDROGEN 1.0 -1.6116040858 -2.4956454052 0.4899246514 + HYDROGEN 1.0 2.5905469482 -1.0748424511 0.6582767755 + HYDROGEN 1.0 0.1963118181 2.8922094958 -0.9529553260 + HYDROGEN 1.0 3.8520783120 0.9824695506 0.1637035990 + HYDROGEN 1.0 2.6475873787 2.9813639124 -0.6509396101 + HYDROGEN 1.0 -3.7681634901 0.0277649934 -0.5247072494 + HYDROGEN 1.0 -4.3348559093 1.1636191375 0.7046178828 + HYDROGEN 1.0 -3.7804620775 1.7521926574 -0.8630746965 -------------------- @@ -6651,7 +6652,7 @@ unset echo 25 BEND 1 6 7 2.0607697 118.0734037 26 BEND 2 7 13 2.0420867 117.0029500 27 BEND 2 4 3 2.0958976 120.0860845 - 28 BEND 2 7 6 2.1135757 121.0989688 + 28 BEND 2 7 6 2.1135757 121.0989689 29 BEND 2 4 18 2.0879088 119.6283648 30 BEND 3 1 6 2.1163740 121.2592955 31 BEND 3 1 15 2.1057724 120.6518704 @@ -6844,11 +6845,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 66.9 ( 1.1 MIN) - TOTAL WALL CLOCK TIME= 67.0 SECONDS, CPU UTILIZATION IS 99.87% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 56.8 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 56.9 SECONDS, CPU UTILIZATION IS 99.82% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 67.0 ( 1.1 MIN) - TOTAL WALL CLOCK TIME= 67.1 SECONDS, CPU UTILIZATION IS 99.85% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 56.8 ( 0.9 MIN) + TOTAL WALL CLOCK TIME= 56.9 SECONDS, CPU UTILIZATION IS 99.82% -------------------------- RHF SCF CALCULATION @@ -6868,25 +6869,25 @@ unset echo 6 5 0 -644.6748708962 -0.0000001147 0.000058397 0.000015208 0.000000000 0.000000000 19997527 832709 7 6 0 -644.6748709123 -0.0000000161 0.000025674 0.000005980 0.000000000 0.000000000 18693822 865199 8 7 0 -644.6748709151 -0.0000000027 0.000009599 0.000002598 0.000000000 0.000000000 17747693 885456 - 9 8 0 -644.6748709160 -0.0000000010 0.000004541 0.000001378 0.000000000 0.000000000 16359237 916403 + 9 8 0 -644.6748709160 -0.0000000009 0.000004541 0.000001378 0.000000000 0.000000000 16359237 916403 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 14.2 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 12.0 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6748709160 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 14.29 TOTAL CPU TIME = 81.3 ( 1.4 MIN) - TOTAL WALL CLOCK TIME= 81.3 SECONDS, CPU UTILIZATION IS 99.88% + STEP CPU TIME = 12.05 TOTAL CPU TIME = 68.9 ( 1.1 MIN) + TOTAL WALL CLOCK TIME= 69.0 SECONDS, CPU UTILIZATION IS 99.86% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 81.4 ( 1.4 MIN) - TOTAL WALL CLOCK TIME= 81.5 SECONDS, CPU UTILIZATION IS 99.88% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 69.1 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 69.2 SECONDS, CPU UTILIZATION IS 99.86% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.37 TOTAL CPU TIME = 84.8 ( 1.4 MIN) - TOTAL WALL CLOCK TIME= 84.9 SECONDS, CPU UTILIZATION IS 99.88% + STEP CPU TIME = 3.17 TOTAL CPU TIME = 72.2 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 72.3 SECONDS, CPU UTILIZATION IS 99.86% NSERCH= 3 ENERGY= -644.6748709 @@ -7007,27 +7008,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0895833597 -0.2007946260 0.2979941878 + CARBON 6.0 2.0895833597 -0.2007946261 0.2979941879 CARBON 6.0 0.7478551821 2.0451421690 -0.5951473789 CARBON 6.0 2.7978497463 0.9524813550 0.0180462912 - CARBON 6.0 2.1225968829 2.0787429424 -0.4312551354 + CARBON 6.0 2.1225968829 2.0787429424 -0.4312551353 CARBON 6.0 -3.6293992099 1.0027560600 -0.0990676458 CARBON 6.0 0.7027105069 -0.2564537256 0.1392643801 CARBON 6.0 0.0448372124 0.8890206530 -0.3064793335 - OXYGEN 8.0 0.6713522669 -2.5101351773 0.8905538299 - OXYGEN 8.0 -1.9379316373 1.3174288748 1.5861960637 - OXYGEN 8.0 -1.2703257159 -1.6094695483 0.2844937235 - CARBON 6.0 0.0614095220 -1.5448553667 0.4701601512 - CARBON 6.0 -2.2480099739 1.0967948532 0.4439339378 - OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785600 - HYDROGEN 1.0 -1.6262770959 -2.4640544526 0.5200707240 + OXYGEN 8.0 0.6713522670 -2.5101351772 0.8905538299 + OXYGEN 8.0 -1.9379316374 1.3174288750 1.5861960637 + OXYGEN 8.0 -1.2703257159 -1.6094695484 0.2844937234 + CARBON 6.0 0.0614095220 -1.5448553667 0.4701601511 + CARBON 6.0 -2.2480099739 1.0967948533 0.4439339378 + OXYGEN 8.0 -1.3227589974 0.9061878552 -0.5422785599 + HYDROGEN 1.0 -1.6262770958 -2.4640544527 0.5200707239 HYDROGEN 1.0 2.5896905662 -1.0816665671 0.6475998251 HYDROGEN 1.0 0.2061200674 2.8998818699 -0.9472444777 HYDROGEN 1.0 3.8618411594 0.9738419956 0.1499066397 HYDROGEN 1.0 2.6612074555 2.9798459526 -0.6537355730 - HYDROGEN 1.0 -3.7643346581 0.0341422316 -0.5609558949 - HYDROGEN 1.0 -4.3441971308 1.1374171909 0.6976679105 - HYDROGEN 1.0 -3.7806118120 1.7597720302 -0.8577248480 + HYDROGEN 1.0 -3.7643346581 0.0341422316 -0.5609558948 + HYDROGEN 1.0 -4.3441971308 1.1374171910 0.6976679105 + HYDROGEN 1.0 -3.7806118120 1.7597720301 -0.8577248481 -------------------- @@ -7257,11 +7258,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 84.8 ( 1.4 MIN) - TOTAL WALL CLOCK TIME= 84.9 SECONDS, CPU UTILIZATION IS 99.88% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 72.3 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 72.4 SECONDS, CPU UTILIZATION IS 99.86% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 84.9 ( 1.4 MIN) - TOTAL WALL CLOCK TIME= 85.0 SECONDS, CPU UTILIZATION IS 99.88% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 72.3 ( 1.2 MIN) + TOTAL WALL CLOCK TIME= 72.4 SECONDS, CPU UTILIZATION IS 99.85% -------------------------- RHF SCF CALCULATION @@ -7279,27 +7280,27 @@ unset echo 4 3 0 -644.6751277708 -0.0000030627 0.000466469 0.000137570 0.000000000 0.000000000 22028077 781805 5 4 0 -644.6751288009 -0.0000010300 0.000133472 0.000032251 0.000000000 0.000000000 21597704 794193 6 5 0 -644.6751289071 -0.0000001062 0.000107421 0.000015939 0.000000000 0.000000000 20129864 829970 - 7 6 0 -644.6751289289 -0.0000000218 0.000021203 0.000007217 0.000000000 0.000000000 19483076 846790 + 7 6 0 -644.6751289289 -0.0000000219 0.000021203 0.000007217 0.000000000 0.000000000 19483076 846790 8 7 0 -644.6751289327 -0.0000000038 0.000008992 0.000003396 0.000000000 0.000000000 17709900 888890 9 8 0 -644.6751289338 -0.0000000010 0.000005290 0.000001550 0.000000000 0.000000000 17027370 903578 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 14.4 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 12.2 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6751289338 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 14.50 TOTAL CPU TIME = 99.4 ( 1.7 MIN) - TOTAL WALL CLOCK TIME= 99.4 SECONDS, CPU UTILIZATION IS 99.91% + STEP CPU TIME = 12.21 TOTAL CPU TIME = 84.5 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 84.6 SECONDS, CPU UTILIZATION IS 99.86% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 99.6 ( 1.7 MIN) - TOTAL WALL CLOCK TIME= 99.6 SECONDS, CPU UTILIZATION IS 99.91% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 84.7 ( 1.4 MIN) + TOTAL WALL CLOCK TIME= 84.8 SECONDS, CPU UTILIZATION IS 99.86% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.37 TOTAL CPU TIME = 102.9 ( 1.7 MIN) - TOTAL WALL CLOCK TIME= 103.0 SECONDS, CPU UTILIZATION IS 99.90% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 87.9 ( 1.5 MIN) + TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 99.86% NSERCH= 4 ENERGY= -644.6751289 @@ -7422,27 +7423,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0904954771 -0.2027102651 0.2886146914 + CARBON 6.0 2.0904954772 -0.2027102651 0.2886146914 CARBON 6.0 0.7544353407 2.0504862021 -0.5909342602 CARBON 6.0 2.8020130518 0.9475377350 0.0084076943 CARBON 6.0 2.1291585249 2.0780240652 -0.4333478300 - CARBON 6.0 -3.6294826847 1.0045699970 -0.1120959865 + CARBON 6.0 -3.6294826847 1.0045699969 -0.1120959865 CARBON 6.0 0.7031076765 -0.2519514807 0.1369083019 CARBON 6.0 0.0480724002 0.8959858704 -0.3059233707 - OXYGEN 8.0 0.6690451782 -2.5048729812 0.8886392490 - OXYGEN 8.0 -1.9446421754 1.2763613606 1.5889987027 - OXYGEN 8.0 -1.2779343405 -1.5965615256 0.3141745725 - CARBON 6.0 0.0585909836 -1.5370152769 0.4769530701 - CARBON 6.0 -2.2502725920 1.0853379464 0.4397505149 - OXYGEN 8.0 -1.3197090934 0.9222038820 -0.5482012267 - HYDROGEN 1.0 -1.6343546816 -2.4485943874 0.5571433845 - HYDROGEN 1.0 2.5872211411 -1.0864365706 0.6347055928 + OXYGEN 8.0 0.6690451782 -2.5048729813 0.8886392491 + OXYGEN 8.0 -1.9446421755 1.2763613609 1.5889987028 + OXYGEN 8.0 -1.2779343404 -1.5965615257 0.3141745723 + CARBON 6.0 0.0585909837 -1.5370152770 0.4769530701 + CARBON 6.0 -2.2502725921 1.0853379465 0.4397505149 + OXYGEN 8.0 -1.3197090934 0.9222038819 -0.5482012266 + HYDROGEN 1.0 -1.6343546815 -2.4485943874 0.5571433842 + HYDROGEN 1.0 2.5872211412 -1.0864365706 0.6347055928 HYDROGEN 1.0 0.2141656423 2.9075021672 -0.9391095997 - HYDROGEN 1.0 3.8664492070 0.9643593784 0.1349646588 - HYDROGEN 1.0 2.6701515116 2.9774169859 -0.6554227798 - HYDROGEN 1.0 -3.7587723684 0.0506263362 -0.6058258127 - HYDROGEN 1.0 -4.3502161930 1.1178509620 0.6813529727 - HYDROGEN 1.0 -3.7744041203 1.7771926347 -0.8566910039 + HYDROGEN 1.0 3.8664492071 0.9643593784 0.1349646588 + HYDROGEN 1.0 2.6701515117 2.9774169859 -0.6554227798 + HYDROGEN 1.0 -3.7587723685 0.0506263361 -0.6058258125 + HYDROGEN 1.0 -4.3502161931 1.1178509621 0.6813529727 + HYDROGEN 1.0 -3.7744041204 1.7771926346 -0.8566910040 -------------------- @@ -7507,7 +7508,7 @@ unset echo 53 BEND 20 5 21 1.9195466 109.9819164 54 TORSION 1 6 7 13 3.0859362 176.8111179 55 TORSION 1 3 4 18 -3.1404519 -179.9346406 - 56 TORSION 1 6 7 2 0.0034122 0.1955074 + 56 TORSION 1 6 7 2 0.0034122 0.1955075 57 TORSION 1 3 4 2 0.0002488 0.0142553 58 TORSION 1 6 11 10 -3.1255036 -179.0781659 59 TORSION 1 6 11 8 0.0215074 1.2322836 @@ -7672,11 +7673,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 103.0 ( 1.7 MIN) - TOTAL WALL CLOCK TIME= 103.0 SECONDS, CPU UTILIZATION IS 99.91% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 87.9 ( 1.5 MIN) + TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 99.86% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.0 ( 1.7 MIN) - TOTAL WALL CLOCK TIME= 103.1 SECONDS, CPU UTILIZATION IS 99.90% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 87.9 ( 1.5 MIN) + TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 99.88% -------------------------- RHF SCF CALCULATION @@ -7701,20 +7702,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 14.3 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 12.1 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6753318410 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 14.46 TOTAL CPU TIME = 117.4 ( 2.0 MIN) - TOTAL WALL CLOCK TIME= 117.5 SECONDS, CPU UTILIZATION IS 99.91% + STEP CPU TIME = 12.16 TOTAL CPU TIME = 100.1 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 100.2 SECONDS, CPU UTILIZATION IS 99.88% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 117.6 ( 2.0 MIN) - TOTAL WALL CLOCK TIME= 117.7 SECONDS, CPU UTILIZATION IS 99.92% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 100.3 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 100.4 SECONDS, CPU UTILIZATION IS 99.88% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.36 TOTAL CPU TIME = 121.0 ( 2.0 MIN) - TOTAL WALL CLOCK TIME= 121.1 SECONDS, CPU UTILIZATION IS 99.92% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 103.4 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.5 SECONDS, CPU UTILIZATION IS 99.89% NSERCH= 5 ENERGY= -644.6753318 @@ -7839,23 +7840,23 @@ unset echo CARBON 6.0 0.7669672624 2.0611628548 -0.5873890019 CARBON 6.0 2.8106527497 0.9410139649 -0.0072174450 CARBON 6.0 2.1426360628 2.0785462261 -0.4395154908 - CARBON 6.0 -3.6217017429 0.9805603834 -0.1291282049 + CARBON 6.0 -3.6217017428 0.9805603834 -0.1291282048 CARBON 6.0 0.7045709407 -0.2414094136 0.1345550754 CARBON 6.0 0.0567435292 0.9091998004 -0.3054229220 - OXYGEN 8.0 0.6447661224 -2.4949756807 0.8870370660 - OXYGEN 8.0 -1.9465708358 1.2006973004 1.5925252211 - OXYGEN 8.0 -1.2972124124 -1.5440922536 0.3554664398 - CARBON 6.0 0.0456590032 -1.5143979717 0.4885387485 - CARBON 6.0 -2.2473541701 1.0526744784 0.4357252809 + OXYGEN 8.0 0.6447661223 -2.4949756806 0.8870370661 + OXYGEN 8.0 -1.9465708357 1.2006973001 1.5925252211 + OXYGEN 8.0 -1.2972124125 -1.5440922535 0.3554664398 + CARBON 6.0 0.0456590031 -1.5143979716 0.4885387485 + CARBON 6.0 -2.2473541700 1.0526744783 0.4357252808 OXYGEN 8.0 -1.3104846510 0.9416155489 -0.5556272669 - HYDROGEN 1.0 -1.6674800689 -2.3865840813 0.6088082527 - HYDROGEN 1.0 2.5853743675 -1.0909140276 0.6176380251 - HYDROGEN 1.0 0.2306954784 2.9217220418 -0.9308087159 - HYDROGEN 1.0 3.8755221853 0.9496158554 0.1109248008 + HYDROGEN 1.0 -1.6674800691 -2.3865840812 0.6088082528 + HYDROGEN 1.0 2.5853743674 -1.0909140276 0.6176380251 + HYDROGEN 1.0 0.2306954784 2.9217220419 -0.9308087159 + HYDROGEN 1.0 3.8755221852 0.9496158555 0.1109248008 HYDROGEN 1.0 2.6885124664 2.9740818673 -0.6623021778 - HYDROGEN 1.0 -3.7346522556 0.0493346151 -0.6679634993 - HYDROGEN 1.0 -4.3501129014 1.0548943415 0.6603320438 - HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405474 + HYDROGEN 1.0 -3.7346522555 0.0493346151 -0.6679634994 + HYDROGEN 1.0 -4.3501129013 1.0548943413 0.6603320439 + HYDROGEN 1.0 -3.7647990280 1.7767625105 -0.8488405472 -------------------- @@ -8085,11 +8086,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 121.0 ( 2.0 MIN) - TOTAL WALL CLOCK TIME= 121.1 SECONDS, CPU UTILIZATION IS 99.92% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.5 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.6 SECONDS, CPU UTILIZATION IS 99.88% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 121.1 ( 2.0 MIN) - TOTAL WALL CLOCK TIME= 121.1 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 103.5 ( 1.7 MIN) + TOTAL WALL CLOCK TIME= 103.6 SECONDS, CPU UTILIZATION IS 99.88% -------------------------- RHF SCF CALCULATION @@ -8114,20 +8115,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 14.9 SECONDS ( 1.7 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO FORM FOCK OPERATORS= 12.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.1 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6754369415 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 14.99 TOTAL CPU TIME = 136.0 ( 2.3 MIN) - TOTAL WALL CLOCK TIME= 136.1 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 12.58 TOTAL CPU TIME = 116.1 ( 1.9 MIN) + TOTAL WALL CLOCK TIME= 116.2 SECONDS, CPU UTILIZATION IS 99.88% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 136.2 ( 2.3 MIN) - TOTAL WALL CLOCK TIME= 136.3 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 116.3 ( 1.9 MIN) + TOTAL WALL CLOCK TIME= 116.4 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 139.6 ( 2.3 MIN) - TOTAL WALL CLOCK TIME= 139.7 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 3.17 TOTAL CPU TIME = 119.4 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 99.88% NSERCH= 6 ENERGY= -644.6754369 @@ -8250,23 +8251,23 @@ unset echo CARBON 6.0 0.7654123270 2.0592482918 -0.5875999944 CARBON 6.0 2.8091350658 0.9402356309 -0.0054055497 CARBON 6.0 2.1413561120 2.0771456727 -0.4388583782 - CARBON 6.0 -3.6247997608 0.9885257472 -0.1301921854 - CARBON 6.0 0.7029171257 -0.2439135730 0.1352042428 - CARBON 6.0 0.0546479412 0.9077414647 -0.3048855922 - OXYGEN 8.0 0.6558729937 -2.4979710708 0.8841746001 - OXYGEN 8.0 -1.9519512217 1.2178630715 1.5938734595 - OXYGEN 8.0 -1.2916983255 -1.5624393797 0.3526805811 + CARBON 6.0 -3.6247997608 0.9885257473 -0.1301921854 + CARBON 6.0 0.7029171257 -0.2439135730 0.1352042427 + CARBON 6.0 0.0546479412 0.9077414647 -0.3048855923 + OXYGEN 8.0 0.6558729938 -2.4979710707 0.8841746001 + OXYGEN 8.0 -1.9519512217 1.2178630716 1.5938734596 + OXYGEN 8.0 -1.2916983255 -1.5624393799 0.3526805811 CARBON 6.0 0.0504960856 -1.5207258704 0.4875583536 - CARBON 6.0 -2.2511578951 1.0621238476 0.4364406253 + CARBON 6.0 -2.2511578951 1.0621238477 0.4364406253 OXYGEN 8.0 -1.3128891498 0.9443939444 -0.5544735321 - HYDROGEN 1.0 -1.6536087757 -2.4086919447 0.6056470675 + HYDROGEN 1.0 -1.6536087756 -2.4086919449 0.6056470674 HYDROGEN 1.0 2.5860847038 -1.0908210253 0.6190877227 HYDROGEN 1.0 0.2305178663 2.9206076414 -0.9311848991 - HYDROGEN 1.0 3.8740244299 0.9487334521 0.1133845529 + HYDROGEN 1.0 3.8740244299 0.9487334521 0.1133845530 HYDROGEN 1.0 2.6874884455 2.9726706871 -0.6615054985 - HYDROGEN 1.0 -3.7402121358 0.0525277903 -0.6596381599 - HYDROGEN 1.0 -4.3531896494 1.0690848672 0.6593929683 - HYDROGEN 1.0 -3.7672737542 1.7825005919 -0.8520803649 + HYDROGEN 1.0 -3.7402121358 0.0525277904 -0.6596381599 + HYDROGEN 1.0 -4.3531896494 1.0690848673 0.6593929683 + HYDROGEN 1.0 -3.7672737542 1.7825005920 -0.8520803649 -------------------- @@ -8412,7 +8413,7 @@ unset echo 11 CARB 1.4765014 * 2.5544937 * 1.2160567 * 3.5684167 1.3495992 * 12 CARB 3.2439230 2.4269609 * 4.6179617 1.2055829 * 2.7956950 * 13 OXYG 2.4395092 * 1.3906097 * 4.2184843 2.2580037 * 2.6660066 * - 14 HYDR 3.2343154 3.8400444 2.3279292 * 3.7706101 0.9545232 * + 14 HYDR 3.2343154 3.8400444 2.3279292 * 3.7706102 0.9545232 * 15 HYDR 2.1207818 * 3.3550187 2.4033434 * 5.1840138 3.9154307 16 HYDR 3.3726164 2.1153750 * 5.7303972 3.7467893 4.9054218 17 HYDR 3.3880385 3.8424298 4.7781155 6.0171647 5.7487340 @@ -8431,7 +8432,7 @@ unset echo 6 CARB 1.4765014 * 3.2439230 2.4395092 * 3.2343154 2.1207818 * 7 CARB 2.5544937 * 2.4269609 * 1.3906097 * 3.8400444 3.3550187 8 OXYG 1.2160567 * 4.6179617 4.2184843 2.3279292 * 2.4033434 * - 9 OXYG 3.5684167 1.2055829 * 2.2580037 * 3.7706101 5.1840138 + 9 OXYG 3.5684167 1.2055829 * 2.2580037 * 3.7706102 5.1840138 10 OXYG 1.3495992 * 2.7956950 * 2.6660066 * 0.9545232 * 3.9154307 11 CARB 0.0000000 3.4599620 3.0035754 1.9252018 * 2.5751365 * 12 CARB 3.4599620 0.0000000 1.3697151 * 3.5259407 5.2978720 @@ -8496,11 +8497,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 139.6 ( 2.3 MIN) - TOTAL WALL CLOCK TIME= 139.7 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 119.5 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 99.88% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 139.7 ( 2.3 MIN) - TOTAL WALL CLOCK TIME= 139.8 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 119.5 ( 2.0 MIN) + TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 99.89% -------------------------- RHF SCF CALCULATION @@ -8513,9 +8514,9 @@ unset echo ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -644.6753671283 -644.6753671283 0.002724638 0.001046713 0.000000000 0.000000000 25999808 592518 - 2 1 0 -644.6754881243 -0.0001209960 0.001396492 0.000390202 0.000000000 0.000000000 23714159 734774 + 2 1 0 -644.6754881243 -0.0001209960 0.001396493 0.000390202 0.000000000 0.000000000 23714159 734774 3 2 0 -644.6755004277 -0.0000123034 0.000225944 0.000081500 0.000000000 0.000000000 22565064 767900 - 4 3 0 -644.6755007685 -0.0000003407 0.000119648 0.000036266 0.000000000 0.000000000 21000148 807847 + 4 3 0 -644.6755007685 -0.0000003408 0.000119648 0.000036266 0.000000000 0.000000000 21000148 807847 5 4 0 -644.6755008789 -0.0000001104 0.000042712 0.000011813 0.000000000 0.000000000 20217316 829167 6 5 0 -644.6755008915 -0.0000000126 0.000025257 0.000004668 0.000000000 0.000000000 18678146 865206 7 6 0 -644.6755008941 -0.0000000026 0.000009002 0.000002462 0.000000000 0.000000000 17938280 883270 @@ -8524,20 +8525,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 12.7 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO FORM FOCK OPERATORS= 10.5 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6755008938 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 12.80 TOTAL CPU TIME = 152.5 ( 2.5 MIN) - TOTAL WALL CLOCK TIME= 152.6 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 10.53 TOTAL CPU TIME = 130.0 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 130.2 SECONDS, CPU UTILIZATION IS 99.89% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 152.7 ( 2.5 MIN) - TOTAL WALL CLOCK TIME= 152.8 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 130.2 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 130.4 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.38 TOTAL CPU TIME = 156.1 ( 2.6 MIN) - TOTAL WALL CLOCK TIME= 156.1 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 3.21 TOTAL CPU TIME = 133.4 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 133.6 SECONDS, CPU UTILIZATION IS 99.90% NSERCH= 7 ENERGY= -644.6755009 @@ -8642,7 +8643,7 @@ unset echo NSERCH: 7 E= -644.6755008938 GRAD. MAX= 0.0026906 R.M.S.= 0.0006781 HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -0.0000639524 + ACTUAL ENERGY CHANGE WAS -0.0000639523 PREDICTED ENERGY CHANGE WAS -0.0000534015 RATIO= 1.198 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.020915 @@ -8656,27 +8657,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0897570107 -0.2049100017 0.2800997095 - CARBON 6.0 0.7662143634 2.0590543542 -0.5891405013 - CARBON 6.0 2.8089136519 0.9399800011 -0.0036116660 - CARBON 6.0 2.1422529335 2.0764738982 -0.4393323562 - CARBON 6.0 -3.6238946940 0.9801582789 -0.1282296301 - CARBON 6.0 0.7018794476 -0.2434458492 0.1364550403 - CARBON 6.0 0.0546714358 0.9086775318 -0.3049616800 - OXYGEN 8.0 0.6543473038 -2.4985438128 0.8814905338 - OXYGEN 8.0 -1.9501761208 1.2249819973 1.5935608524 - OXYGEN 8.0 -1.2924880648 -1.5632327877 0.3496838036 - CARBON 6.0 0.0493487995 -1.5203124861 0.4873774669 - CARBON 6.0 -2.2502552426 1.0619747866 0.4373820937 - OXYGEN 8.0 -1.3124095581 0.9462793215 -0.5541744736 - HYDROGEN 1.0 -1.6544665728 -2.4098193833 0.6024401496 - HYDROGEN 1.0 2.5857688301 -1.0896933079 0.6223736290 - HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601052 - HYDROGEN 1.0 3.8737612193 0.9474921286 0.1157811375 - HYDROGEN 1.0 2.6891034911 2.9714474065 -0.6625252320 - HYDROGEN 1.0 -3.7379923592 0.0396697886 -0.6495058749 - HYDROGEN 1.0 -4.3506287023 1.0613198836 0.6632576534 - HYDROGEN 1.0 -3.7721551899 1.7726280937 -0.8502273790 + CARBON 6.0 2.0897570109 -0.2049100017 0.2800997093 + CARBON 6.0 0.7662143635 2.0590543542 -0.5891405013 + CARBON 6.0 2.8089136520 0.9399800011 -0.0036116663 + CARBON 6.0 2.1422529336 2.0764738982 -0.4393323563 + CARBON 6.0 -3.6238946940 0.9801582791 -0.1282296304 + CARBON 6.0 0.7018794477 -0.2434458492 0.1364550402 + CARBON 6.0 0.0546714359 0.9086775318 -0.3049616800 + OXYGEN 8.0 0.6543473037 -2.4985438129 0.8814905340 + OXYGEN 8.0 -1.9501761212 1.2249819968 1.5935608526 + OXYGEN 8.0 -1.2924880648 -1.5632327876 0.3496838039 + CARBON 6.0 0.0493487996 -1.5203124861 0.4873774669 + CARBON 6.0 -2.2502552427 1.0619747865 0.4373820937 + OXYGEN 8.0 -1.3124095581 0.9462793216 -0.5541744734 + HYDROGEN 1.0 -1.6544665728 -2.4098193831 0.6024401499 + HYDROGEN 1.0 2.5857688302 -1.0896933080 0.6223736287 + HYDROGEN 1.0 0.2328910535 2.9210023527 -0.9336601050 + HYDROGEN 1.0 3.8737612195 0.9474921285 0.1157811371 + HYDROGEN 1.0 2.6891034912 2.9714474065 -0.6625252321 + HYDROGEN 1.0 -3.7379923591 0.0396697891 -0.6495058756 + HYDROGEN 1.0 -4.3506287025 1.0613198837 0.6632576529 + HYDROGEN 1.0 -3.7721551896 1.7726280941 -0.8502273791 -------------------- @@ -8722,8 +8723,8 @@ unset echo 34 BEND 4 2 16 2.1175369 121.3259298 35 BEND 4 2 7 2.0943449 119.9971263 36 BEND 5 12 13 1.9308390 110.6289241 - 37 BEND 5 12 9 2.2166143 127.0026438 - 38 BEND 6 11 8 2.1567659 123.5735806 + 37 BEND 5 12 9 2.2166143 127.0026437 + 38 BEND 6 11 8 2.1567659 123.5735807 39 BEND 6 7 13 2.1364921 122.4119820 40 BEND 6 1 15 2.0609748 118.0851596 41 BEND 6 11 10 2.0294488 116.2788528 @@ -8749,7 +8750,7 @@ unset echo 61 TORSION 2 4 3 17 -3.1399812 -179.9076692 62 TORSION 2 7 13 12 -1.8230495 -104.4530413 63 TORSION 3 1 6 7 0.0014698 0.0842116 - 64 TORSION 3 4 2 16 -3.1302660 -179.3510296 + 64 TORSION 3 4 2 16 -3.1302660 -179.3510295 65 TORSION 3 4 2 7 -0.0002910 -0.0166754 66 TORSION 3 1 6 11 -3.1289434 -179.2752509 67 TORSION 4 2 7 13 -3.0783039 -176.3738235 @@ -8766,13 +8767,13 @@ unset echo 78 TORSION 7 2 4 18 3.1402211 179.9214163 79 TORSION 7 6 1 15 3.1381851 179.8047616 80 TORSION 7 13 12 9 0.0843086 4.8305298 - 81 TORSION 8 11 10 14 0.0127878 0.7326858 + 81 TORSION 8 11 10 14 0.0127878 0.7326857 82 TORSION 9 12 5 19 -2.1430612 -122.7883608 83 TORSION 9 12 5 21 2.0864504 119.5448023 84 TORSION 9 12 5 20 -0.0281919 -1.6152781 85 TORSION 11 6 1 15 0.0077719 0.4452991 86 TORSION 11 6 7 13 -0.0798536 -4.5752726 - 87 TORSION 13 12 5 19 1.0155917 58.1891205 + 87 TORSION 13 12 5 19 1.0155917 58.1891204 88 TORSION 13 12 5 21 -1.0380820 -59.4777164 89 TORSION 13 12 5 20 3.1304610 179.3622032 90 TORSION 13 7 2 16 0.0519775 2.9780897 @@ -8906,11 +8907,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 156.1 ( 2.6 MIN) - TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 133.5 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 133.6 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 156.1 ( 2.6 MIN) - TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 133.5 ( 2.2 MIN) + TOTAL WALL CLOCK TIME= 133.6 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION @@ -8928,25 +8929,25 @@ unset echo 4 3 0 -644.6755475933 -0.0000002281 0.000152285 0.000054127 0.000000000 0.000000000 20436509 822685 5 4 0 -644.6755476907 -0.0000000974 0.000050614 0.000012098 0.000000000 0.000000000 20020949 834957 6 5 0 -644.6755476989 -0.0000000082 0.000026462 0.000006388 0.000000000 0.000000000 18557076 867437 - 7 6 0 -644.6755477004 -0.0000000015 0.000005474 0.000002219 0.000000000 0.000000000 17787560 884848 + 7 6 0 -644.6755477004 -0.0000000014 0.000005474 0.000002219 0.000000000 0.000000000 17787560 884848 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 11.1 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 9.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6755477004 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 11.22 TOTAL CPU TIME = 167.3 ( 2.8 MIN) - TOTAL WALL CLOCK TIME= 167.4 SECONDS, CPU UTILIZATION IS 99.93% + STEP CPU TIME = 9.53 TOTAL CPU TIME = 143.0 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 143.2 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 167.5 ( 2.8 MIN) - TOTAL WALL CLOCK TIME= 167.6 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 143.2 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 143.3 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.38 TOTAL CPU TIME = 170.9 ( 2.8 MIN) - TOTAL WALL CLOCK TIME= 171.0 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 3.22 TOTAL CPU TIME = 146.4 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 99.90% NSERCH= 8 ENERGY= -644.6755477 @@ -9068,27 +9069,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0878606494 -0.2051617725 0.2831779678 - CARBON 6.0 0.7715389698 2.0608208639 -0.5919023503 - CARBON 6.0 2.8108893340 0.9370592489 -0.0031103522 - CARBON 6.0 2.1479327472 2.0744087648 -0.4419186088 - CARBON 6.0 -3.6212809622 0.9566951994 -0.1268941343 + CARBON 6.0 2.0878606493 -0.2051617725 0.2831779679 + CARBON 6.0 0.7715389698 2.0608208639 -0.5919023504 + CARBON 6.0 2.8108893340 0.9370592489 -0.0031103521 + CARBON 6.0 2.1479327471 2.0744087648 -0.4419186088 + CARBON 6.0 -3.6212809622 0.9566951994 -0.1268941341 CARBON 6.0 0.7001701923 -0.2402388263 0.1385986633 - CARBON 6.0 0.0563055229 0.9136353303 -0.3048810939 - OXYGEN 8.0 0.6479196222 -2.4982075966 0.8750171236 - OXYGEN 8.0 -1.9500242964 1.2258736816 1.5935810310 - OXYGEN 8.0 -1.2973189922 -1.5536007466 0.3519410170 - CARBON 6.0 0.0447296960 -1.5153435206 0.4888404660 - CARBON 6.0 -2.2487037607 1.0555649321 0.4382379651 - OXYGEN 8.0 -1.3099875983 0.9555125337 -0.5542020561 - HYDROGEN 1.0 -1.6621616837 -2.3982105978 0.6065635984 - HYDROGEN 1.0 2.5826513974 -1.0905261014 0.6259599672 - HYDROGEN 1.0 0.2414833545 2.9244490633 -0.9372737753 - HYDROGEN 1.0 3.8758469743 0.9405780808 0.1156772861 - HYDROGEN 1.0 2.6974189787 2.9674349577 -0.6666693649 - HYDROGEN 1.0 -3.7280421565 0.0115240561 -0.6404483072 - HYDROGEN 1.0 -4.3464327325 1.0310366708 0.6674359141 - HYDROGEN 1.0 -3.7823207321 1.7495084911 -0.8452173626 + CARBON 6.0 0.0563055228 0.9136353303 -0.3048810939 + OXYGEN 8.0 0.6479196223 -2.4982075965 0.8750171238 + OXYGEN 8.0 -1.9500242962 1.2258736818 1.5935810309 + OXYGEN 8.0 -1.2973189922 -1.5536007467 0.3519410166 + CARBON 6.0 0.0447296960 -1.5153435206 0.4888404659 + CARBON 6.0 -2.2487037607 1.0555649322 0.4382379651 + OXYGEN 8.0 -1.3099875984 0.9555125336 -0.5542020561 + HYDROGEN 1.0 -1.6621616837 -2.3982105979 0.6065635980 + HYDROGEN 1.0 2.5826513973 -1.0905261014 0.6259599674 + HYDROGEN 1.0 0.2414833544 2.9244490632 -0.9372737754 + HYDROGEN 1.0 3.8758469742 0.9405780807 0.1156772863 + HYDROGEN 1.0 2.6974189787 2.9674349576 -0.6666693649 + HYDROGEN 1.0 -3.7280421566 0.0115240560 -0.6404483069 + HYDROGEN 1.0 -4.3464327324 1.0310366709 0.6674359144 + HYDROGEN 1.0 -3.7823207322 1.7495084910 -0.8452173625 -------------------- @@ -9112,7 +9113,7 @@ unset echo 12 STRETCH 5 21 2.0444661 1.0818849 13 STRETCH 5 19 2.0427268 1.0809645 14 STRETCH 6 11 2.7889715 1.4758603 - 15 STRETCH 6 7 2.6338887 1.3937940 + 15 STRETCH 6 7 2.6338886 1.3937940 16 STRETCH 7 13 2.6257479 1.3894861 17 STRETCH 8 11 2.2981681 1.2161383 18 STRETCH 9 12 2.2779094 1.2054178 @@ -9156,24 +9157,24 @@ unset echo 56 TORSION 1 6 7 2 -0.0013225 -0.0757717 57 TORSION 1 3 4 2 -0.0010496 -0.0601367 58 TORSION 1 6 11 10 3.1404365 179.9337566 - 59 TORSION 1 6 11 8 -0.0080036 -0.4585726 + 59 TORSION 1 6 11 8 -0.0080036 -0.4585725 60 TORSION 2 7 6 11 3.1294290 179.3030735 61 TORSION 2 4 3 17 -3.1410808 -179.9706720 62 TORSION 2 7 13 12 -1.8417813 -105.5262935 63 TORSION 3 1 6 7 -0.0000669 -0.0038357 64 TORSION 3 4 2 16 -3.1320907 -179.4555773 65 TORSION 3 4 2 7 -0.0003161 -0.0181121 - 66 TORSION 3 1 6 11 -3.1318805 -179.4435349 + 66 TORSION 3 1 6 11 -3.1318805 -179.4435350 67 TORSION 4 2 7 13 -3.0785432 -176.3875323 68 TORSION 4 3 1 15 -3.1379370 -179.7905483 69 TORSION 4 2 7 6 0.0015238 0.0873070 70 TORSION 4 3 1 6 0.0012436 0.0712540 71 TORSION 5 12 13 7 -3.0543379 -175.0006714 72 TORSION 6 11 10 14 -3.1256781 -179.0881630 - 73 TORSION 6 7 13 12 1.3623319 78.0558708 + 73 TORSION 6 7 13 12 1.3623319 78.0558709 74 TORSION 6 7 2 16 3.1335492 179.5391448 75 TORSION 6 1 3 17 3.1412826 179.9822346 - 76 TORSION 7 6 11 10 0.0094830 0.5433330 + 76 TORSION 7 6 11 10 0.0094830 0.5433331 77 TORSION 7 6 11 8 -3.1389571 -179.8489961 78 TORSION 7 2 4 18 3.1410824 179.9707656 79 TORSION 7 6 1 15 3.1391694 179.8611562 @@ -9318,11 +9319,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 170.9 ( 2.8 MIN) - TOTAL WALL CLOCK TIME= 171.0 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 146.4 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 170.9 ( 2.8 MIN) - TOTAL WALL CLOCK TIME= 171.1 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 146.5 ( 2.4 MIN) + TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 99.89% -------------------------- RHF SCF CALCULATION @@ -9346,20 +9347,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 12.9 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756138246 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 13.00 TOTAL CPU TIME = 183.9 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 184.1 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 10.93 TOTAL CPU TIME = 157.4 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 157.5 SECONDS, CPU UTILIZATION IS 99.89% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 184.1 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 157.6 ( 2.6 MIN) + TOTAL WALL CLOCK TIME= 157.7 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 187.5 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 187.6 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 3.20 TOTAL CPU TIME = 160.8 ( 2.7 MIN) + TOTAL WALL CLOCK TIME= 160.9 SECONDS, CPU UTILIZATION IS 99.90% NSERCH= 9 ENERGY= -644.6756138 @@ -9479,27 +9480,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0873233642 -0.2051098993 0.2850132937 - CARBON 6.0 0.7772195243 2.0626120884 -0.5942052226 - CARBON 6.0 2.8136028084 0.9344805318 -0.0036123364 - CARBON 6.0 2.1536890372 2.0726378086 -0.4446828725 - CARBON 6.0 -3.6190231929 0.9351149142 -0.1260870622 - CARBON 6.0 0.6995092104 -0.2368052754 0.1401782303 - CARBON 6.0 0.0585035774 0.9182152109 -0.3046832877 - OXYGEN 8.0 0.6398114536 -2.4970806165 0.8695677270 - OXYGEN 8.0 -1.9508541750 1.2221692698 1.5937744240 - OXYGEN 8.0 -1.3021914359 -1.5421922612 0.3563001345 - CARBON 6.0 0.0401917154 -1.5100300135 0.4898789449 - CARBON 6.0 -2.2474182347 1.0484644888 0.4386177406 - OXYGEN 8.0 -1.3074707228 0.9644269109 -0.5540460711 - HYDROGEN 1.0 -1.6711845509 -2.3847093746 0.6134642460 - HYDROGEN 1.0 2.5792135186 -1.0919349614 0.6281552562 - HYDROGEN 1.0 0.2488721347 2.9271291315 -0.9400022085 - HYDROGEN 1.0 3.8787006913 0.9348745034 0.1141631486 - HYDROGEN 1.0 2.7052972767 2.9639753197 -0.6710097579 - HYDROGEN 1.0 -3.7175624137 -0.0117823955 -0.6379196791 - HYDROGEN 1.0 -4.3436604631 1.0013934814 0.6696706441 - HYDROGEN 1.0 -3.7905411439 1.7278764451 -0.8419368673 + CARBON 6.0 2.0873233642 -0.2051098993 0.2850132936 + CARBON 6.0 0.7772195244 2.0626120884 -0.5942052227 + CARBON 6.0 2.8136028085 0.9344805318 -0.0036123366 + CARBON 6.0 2.1536890372 2.0726378087 -0.4446828726 + CARBON 6.0 -3.6190231929 0.9351149141 -0.1260870624 + CARBON 6.0 0.6995092104 -0.2368052754 0.1401782304 + CARBON 6.0 0.0585035775 0.9182152110 -0.3046832877 + OXYGEN 8.0 0.6398114533 -2.4970806166 0.8695677271 + OXYGEN 8.0 -1.9508541752 1.2221692696 1.5937744241 + OXYGEN 8.0 -1.3021914359 -1.5421922610 0.3563001346 + CARBON 6.0 0.0401917154 -1.5100300135 0.4898789450 + CARBON 6.0 -2.2474182348 1.0484644887 0.4386177406 + OXYGEN 8.0 -1.3074707228 0.9644269111 -0.5540460710 + HYDROGEN 1.0 -1.6711845510 -2.3847093744 0.6134642461 + HYDROGEN 1.0 2.5792135187 -1.0919349614 0.6281552561 + HYDROGEN 1.0 0.2488721348 2.9271291315 -0.9400022085 + HYDROGEN 1.0 3.8787006914 0.9348745034 0.1141631483 + HYDROGEN 1.0 2.7052972768 2.9639753197 -0.6710097581 + HYDROGEN 1.0 -3.7175624135 -0.0117823956 -0.6379196793 + HYDROGEN 1.0 -4.3436604631 1.0013934811 0.6696706439 + HYDROGEN 1.0 -3.7905411438 1.7278764451 -0.8419368673 -------------------- @@ -9566,7 +9567,7 @@ unset echo 55 TORSION 1 3 4 18 3.1403271 179.9274895 56 TORSION 1 6 7 2 0.0000250 0.0014336 57 TORSION 1 3 4 2 -0.0007347 -0.0420980 - 58 TORSION 1 6 11 10 3.1369053 179.7314340 + 58 TORSION 1 6 11 10 3.1369053 179.7314341 59 TORSION 1 6 11 8 -0.0147038 -0.8424677 60 TORSION 2 7 6 11 3.1321756 179.4604399 61 TORSION 2 4 3 17 3.1412819 179.9821969 @@ -9729,11 +9730,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 187.6 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 187.7 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 160.8 ( 2.7 MIN) + TOTAL WALL CLOCK TIME= 161.0 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 187.6 ( 3.1 MIN) - TOTAL WALL CLOCK TIME= 187.7 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 160.8 ( 2.7 MIN) + TOTAL WALL CLOCK TIME= 161.0 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION @@ -9757,20 +9758,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 13.1 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO FORM FOCK OPERATORS= 10.8 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756433554 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 13.19 TOTAL CPU TIME = 200.8 ( 3.3 MIN) - TOTAL WALL CLOCK TIME= 200.9 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 10.84 TOTAL CPU TIME = 171.7 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 171.8 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 201.0 ( 3.3 MIN) - TOTAL WALL CLOCK TIME= 201.1 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 171.9 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 172.0 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 204.3 ( 3.4 MIN) - TOTAL WALL CLOCK TIME= 204.5 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 175.0 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 10 ENERGY= -644.6756434 @@ -9890,27 +9891,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0867226720 -0.2051333822 0.2870690282 - CARBON 6.0 0.7806127915 2.0631682137 -0.5962949710 - CARBON 6.0 2.8148440399 0.9326685923 -0.0029723817 - CARBON 6.0 2.1568353292 2.0711131753 -0.4464638822 - CARBON 6.0 -3.6178009716 0.9214307924 -0.1245197634 - CARBON 6.0 0.6988807541 -0.2348665589 0.1412959294 - CARBON 6.0 0.0595761056 0.9205607672 -0.3046378698 - OXYGEN 8.0 0.6365949784 -2.4969147821 0.8662916761 - OXYGEN 8.0 -1.9515906459 1.2227204084 1.5939343152 + CARBON 6.0 2.0867226720 -0.2051333822 0.2870690281 + CARBON 6.0 0.7806127915 2.0631682138 -0.5962949710 + CARBON 6.0 2.8148440399 0.9326685922 -0.0029723818 + CARBON 6.0 2.1568353292 2.0711131753 -0.4464638823 + CARBON 6.0 -3.6178009715 0.9214307926 -0.1245197635 + CARBON 6.0 0.6988807540 -0.2348665588 0.1412959294 + CARBON 6.0 0.0595761056 0.9205607673 -0.3046378698 + OXYGEN 8.0 0.6365949784 -2.4969147819 0.8662916762 + OXYGEN 8.0 -1.9515906458 1.2227204079 1.5939343152 OXYGEN 8.0 -1.3050221721 -1.5361124193 0.3573538947 - CARBON 6.0 0.0378322728 -1.5077295535 0.4893194927 - CARBON 6.0 -2.2467729356 1.0455173179 0.4391882905 - OXYGEN 8.0 -1.3063494912 0.9702523572 -0.5534504304 - HYDROGEN 1.0 -1.6761514742 -2.3767747398 0.6158697583 - HYDROGEN 1.0 2.5757734785 -1.0932824484 0.6309166308 - HYDROGEN 1.0 0.2527613136 2.9277463560 -0.9427243749 - HYDROGEN 1.0 3.8799430499 0.9316100117 0.1147091930 - HYDROGEN 1.0 2.7097322719 2.9613494423 -0.6739544763 - HYDROGEN 1.0 -3.7098883180 -0.0265519814 -0.6355900260 - HYDROGEN 1.0 -4.3423963541 0.9835785986 0.6715370970 - HYDROGEN 1.0 -3.7956942030 1.7118311052 -0.8415518880 + CARBON 6.0 0.0378322727 -1.5077295534 0.4893194928 + CARBON 6.0 -2.2467729355 1.0455173178 0.4391882905 + OXYGEN 8.0 -1.3063494912 0.9702523573 -0.5534504304 + HYDROGEN 1.0 -1.6761514743 -2.3767747397 0.6158697584 + HYDROGEN 1.0 2.5757734785 -1.0932824484 0.6309166307 + HYDROGEN 1.0 0.2527613137 2.9277463561 -0.9427243749 + HYDROGEN 1.0 3.8799430499 0.9316100116 0.1147091928 + HYDROGEN 1.0 2.7097322720 2.9613494423 -0.6739544763 + HYDROGEN 1.0 -3.7098883180 -0.0265519811 -0.6355900264 + HYDROGEN 1.0 -4.3423963541 0.9835785986 0.6715370968 + HYDROGEN 1.0 -3.7956942029 1.7118311056 -0.8415518878 -------------------- @@ -9950,7 +9951,7 @@ unset echo 28 BEND 2 7 6 2.1100859 120.8990176 29 BEND 2 4 18 2.0878875 119.6271400 30 BEND 3 1 6 2.1172038 121.3068407 - 31 BEND 3 1 15 2.1058217 120.6546964 + 31 BEND 3 1 15 2.1058217 120.6546963 32 BEND 3 4 18 2.0994477 120.2894954 33 BEND 4 3 17 2.1027417 120.4782272 34 BEND 4 2 16 2.1182752 121.3682264 @@ -9961,7 +9962,7 @@ unset echo 39 BEND 6 7 13 2.1387721 122.5426126 40 BEND 6 1 15 2.0601594 118.0384369 41 BEND 6 11 10 2.0272071 116.1504123 - 42 BEND 7 13 12 2.1499525 123.1832030 + 42 BEND 7 13 12 2.1499525 123.1832029 43 BEND 7 6 11 2.1956195 125.7997280 44 BEND 7 2 16 2.0699300 118.5982550 45 BEND 8 11 10 2.0979345 120.2027931 @@ -9977,7 +9978,7 @@ unset echo 55 TORSION 1 3 4 18 3.1402651 179.9239352 56 TORSION 1 6 7 2 0.0017576 0.1007056 57 TORSION 1 3 4 2 -0.0002155 -0.0123451 - 58 TORSION 1 6 11 10 3.1344170 179.5888664 + 58 TORSION 1 6 11 10 3.1344170 179.5888665 59 TORSION 1 6 11 8 -0.0170083 -0.9745058 60 TORSION 2 7 6 11 3.1357232 179.6637074 61 TORSION 2 4 3 17 3.1409543 179.9634225 @@ -10140,11 +10141,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 204.4 ( 3.4 MIN) - TOTAL WALL CLOCK TIME= 204.5 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 175.1 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 204.4 ( 3.4 MIN) - TOTAL WALL CLOCK TIME= 204.5 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 175.1 ( 2.9 MIN) + TOTAL WALL CLOCK TIME= 175.2 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION @@ -10158,7 +10159,7 @@ unset echo ---------------START SECOND ORDER SCF--------------- 1 0 0 -644.6755845162 -644.6755845162 0.001838985 0.000660735 0.000000000 0.000000000 26058405 590857 2 1 0 -644.6756522612 -0.0000677451 0.000948043 0.000370902 0.000000000 0.000000000 23416206 743628 - 3 2 0 -644.6756607123 -0.0000084511 0.000220796 0.000147736 0.000000000 0.000000000 22429498 771167 + 3 2 0 -644.6756607123 -0.0000084510 0.000220796 0.000147736 0.000000000 0.000000000 22429498 771167 4 3 0 -644.6756610396 -0.0000003274 0.000177201 0.000075966 0.000000000 0.000000000 21032316 808576 5 4 0 -644.6756611961 -0.0000001564 0.000110904 0.000031724 0.000000000 0.000000000 20191371 830731 6 5 0 -644.6756612196 -0.0000000235 0.000034457 0.000007126 0.000000000 0.000000000 19133268 853661 @@ -10168,20 +10169,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 12.7 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 10.6 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756612238 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 12.83 TOTAL CPU TIME = 217.2 ( 3.6 MIN) - TOTAL WALL CLOCK TIME= 217.4 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 10.66 TOTAL CPU TIME = 185.7 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 185.9 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 217.4 ( 3.6 MIN) - TOTAL WALL CLOCK TIME= 217.6 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 185.9 ( 3.1 MIN) + TOTAL WALL CLOCK TIME= 186.1 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.50 TOTAL CPU TIME = 220.9 ( 3.7 MIN) - TOTAL WALL CLOCK TIME= 221.1 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 189.1 ( 3.2 MIN) + TOTAL WALL CLOCK TIME= 189.3 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 11 ENERGY= -644.6756612 @@ -10301,27 +10302,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0864770885 -0.2046973929 0.2901120471 - CARBON 6.0 0.7840254557 2.0631623407 -0.5994651972 - CARBON 6.0 2.8161191726 0.9313626352 -0.0013598804 - CARBON 6.0 2.1598367997 2.0696126408 -0.4485737607 - CARBON 6.0 -3.6167905312 0.9076344860 -0.1217138635 - CARBON 6.0 0.6984784477 -0.2330722060 0.1425355911 - CARBON 6.0 0.0607424650 0.9222722860 -0.3049405734 - OXYGEN 8.0 0.6324364329 -2.4964253110 0.8633183992 - OXYGEN 8.0 -1.9523512990 1.2254446105 1.5948121690 - OXYGEN 8.0 -1.3071127858 -1.5317111799 0.3564523495 - CARBON 6.0 0.0358642853 -1.5060788282 0.4873206542 - CARBON 6.0 -2.2463371398 1.0437711954 0.4404623514 - OXYGEN 8.0 -1.3055374393 0.9753921805 -0.5524187387 - HYDROGEN 1.0 -1.6802731916 -2.3713435249 0.6162509950 - HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038648 - HYDROGEN 1.0 0.2563292644 2.9272980148 -0.9472265807 - HYDROGEN 1.0 3.8811372606 0.9296597607 0.1170521653 - HYDROGEN 1.0 2.7140098180 2.9586864055 -0.6775176421 - HYDROGEN 1.0 -3.7006898596 -0.0412251643 -0.6327460313 - HYDROGEN 1.0 -4.3421410936 0.9666328051 0.6736352164 - HYDROGEN 1.0 -3.7999717291 1.6932524205 -0.8429486654 + CARBON 6.0 2.0864770886 -0.2046973930 0.2901120471 + CARBON 6.0 0.7840254559 2.0631623407 -0.5994651973 + CARBON 6.0 2.8161191728 0.9313626351 -0.0013598804 + CARBON 6.0 2.1598367999 2.0696126407 -0.4485737608 + CARBON 6.0 -3.6167905312 0.9076344855 -0.1217138635 + CARBON 6.0 0.6984784477 -0.2330722059 0.1425355912 + CARBON 6.0 0.0607424651 0.9222722861 -0.3049405734 + OXYGEN 8.0 0.6324364328 -2.4964253109 0.8633183992 + OXYGEN 8.0 -1.9523512992 1.2254446104 1.5948121692 + OXYGEN 8.0 -1.3071127859 -1.5317111796 0.3564523493 + CARBON 6.0 0.0358642853 -1.5060788281 0.4873206542 + CARBON 6.0 -2.2463371398 1.0437711953 0.4404623515 + OXYGEN 8.0 -1.3055374393 0.9753921806 -0.5524187385 + HYDROGEN 1.0 -1.6802731919 -2.3713435245 0.6162509949 + HYDROGEN 1.0 2.5725265092 -1.0939238102 0.6354038649 + HYDROGEN 1.0 0.2563292646 2.9272980148 -0.9472265809 + HYDROGEN 1.0 3.8811372607 0.9296597605 0.1170521652 + HYDROGEN 1.0 2.7140098182 2.9586864054 -0.6775176424 + HYDROGEN 1.0 -3.7006898593 -0.0412251648 -0.6327460313 + HYDROGEN 1.0 -4.3421410936 0.9666328045 0.6736352163 + HYDROGEN 1.0 -3.7999717292 1.6932524199 -0.8429486654 -------------------- @@ -10372,7 +10373,7 @@ unset echo 39 BEND 6 7 13 2.1399170 122.6082108 40 BEND 6 1 15 2.0584662 117.9414274 41 BEND 6 11 10 2.0269157 116.1337138 - 42 BEND 7 13 12 2.1510649 123.2469394 + 42 BEND 7 13 12 2.1510649 123.2469395 43 BEND 7 6 11 2.1952514 125.7786376 44 BEND 7 2 16 2.0684978 118.5161919 45 BEND 8 11 10 2.0976524 120.1866269 @@ -10386,7 +10387,7 @@ unset echo 53 BEND 20 5 21 1.9156942 109.7611950 54 TORSION 1 6 7 13 3.0802592 176.4858500 55 TORSION 1 3 4 18 3.1405275 179.9389702 - 56 TORSION 1 6 7 2 0.0043785 0.2508712 + 56 TORSION 1 6 7 2 0.0043785 0.2508713 57 TORSION 1 3 4 2 0.0006957 0.0398583 58 TORSION 1 6 11 10 3.1318333 179.4408283 59 TORSION 1 6 11 8 -0.0167673 -0.9606952 @@ -10418,7 +10419,7 @@ unset echo 85 TORSION 11 6 1 15 0.0028303 0.1621628 86 TORSION 11 6 7 13 -0.0660478 -3.7842623 87 TORSION 13 12 5 19 1.0352968 59.3181384 - 88 TORSION 13 12 5 21 -1.0311200 -59.0788221 + 88 TORSION 13 12 5 21 -1.0311200 -59.0788220 89 TORSION 13 12 5 20 -3.1388811 -179.8446412 90 TORSION 13 7 2 16 0.0542142 3.1062471 91 TORSION 15 1 3 17 0.0001683 0.0096410 @@ -10551,11 +10552,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 221.0 ( 3.7 MIN) - TOTAL WALL CLOCK TIME= 221.1 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 189.1 ( 3.2 MIN) + TOTAL WALL CLOCK TIME= 189.3 SECONDS, CPU UTILIZATION IS 99.90% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 221.0 ( 3.7 MIN) - TOTAL WALL CLOCK TIME= 221.1 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 189.1 ( 3.2 MIN) + TOTAL WALL CLOCK TIME= 189.3 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION @@ -10579,20 +10580,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 10.5 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756781001 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 12.85 TOTAL CPU TIME = 233.8 ( 3.9 MIN) - TOTAL WALL CLOCK TIME= 234.0 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 10.63 TOTAL CPU TIME = 199.8 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 200.0 SECONDS, CPU UTILIZATION IS 99.90% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 234.0 ( 3.9 MIN) - TOTAL WALL CLOCK TIME= 234.2 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 200.0 ( 3.3 MIN) + TOTAL WALL CLOCK TIME= 200.2 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.40 TOTAL CPU TIME = 237.4 ( 4.0 MIN) - TOTAL WALL CLOCK TIME= 237.6 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 203.2 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 203.3 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 12 ENERGY= -644.6756781 @@ -10711,27 +10712,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0857640174 -0.2042323473 0.2922855053 - CARBON 6.0 0.7841089610 2.0624483726 -0.6014179539 - CARBON 6.0 2.8155116890 0.9315128115 0.0005372015 - CARBON 6.0 2.1596354487 2.0691326235 -0.4491601103 - CARBON 6.0 -3.6166069050 0.9058903962 -0.1197862675 + CARBON 6.0 2.0857640175 -0.2042323473 0.2922855051 + CARBON 6.0 0.7841089610 2.0624483726 -0.6014179538 + CARBON 6.0 2.8155116891 0.9315128115 0.0005372012 + CARBON 6.0 2.1596354488 2.0691326235 -0.4491601104 + CARBON 6.0 -3.6166069051 0.9058903964 -0.1197862677 CARBON 6.0 0.6978453785 -0.2329830472 0.1431204760 - CARBON 6.0 0.0605054976 0.9220320864 -0.3055243342 - OXYGEN 8.0 0.6331043964 -2.4966741776 0.8633105390 - OXYGEN 8.0 -1.9513343653 1.2287818801 1.5953315893 - OXYGEN 8.0 -1.3071879109 -1.5336141327 0.3536008328 - CARBON 6.0 0.0359274783 -1.5069458238 0.4856193272 - CARBON 6.0 -2.2461167446 1.0453298659 0.4414040062 - OXYGEN 8.0 -1.3059070104 0.9762067921 -0.5521471811 - HYDROGEN 1.0 -1.6795588061 -2.3734601105 0.6130287904 - HYDROGEN 1.0 2.5716010921 -1.0930714389 0.6388665821 - HYDROGEN 1.0 0.2566441110 2.9261775000 -0.9504844662 - HYDROGEN 1.0 3.8803670919 0.9303352083 0.1203451181 - HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032487 - HYDROGEN 1.0 -3.6976760730 -0.0432895852 -0.6307945709 - HYDROGEN 1.0 -4.3425657473 0.9655149674 0.6747246344 - HYDROGEN 1.0 -3.7998433327 1.6885189268 -0.8444067049 + CARBON 6.0 0.0605054977 0.9220320865 -0.3055243341 + OXYGEN 8.0 0.6331043964 -2.4966741776 0.8633105391 + OXYGEN 8.0 -1.9513343656 1.2287818798 1.5953315894 + OXYGEN 8.0 -1.3071879108 -1.5336141327 0.3536008330 + CARBON 6.0 0.0359274783 -1.5069458238 0.4856193273 + CARBON 6.0 -2.2461167447 1.0453298659 0.4414040062 + OXYGEN 8.0 -1.3059070104 0.9762067922 -0.5521471810 + HYDROGEN 1.0 -1.6795588060 -2.3734601104 0.6130287906 + HYDROGEN 1.0 2.5716010922 -1.0930714389 0.6388665819 + HYDROGEN 1.0 0.2566441111 2.9261775001 -0.9504844660 + HYDROGEN 1.0 3.8803670921 0.9303352082 0.1203451177 + HYDROGEN 1.0 2.7141988820 2.9577895924 -0.6787032489 + HYDROGEN 1.0 -3.6976760731 -0.0432895849 -0.6307945714 + HYDROGEN 1.0 -4.3425657475 0.9655149675 0.6747246340 + HYDROGEN 1.0 -3.7998433326 1.6885189272 -0.8444067050 -------------------- @@ -10869,12 +10870,12 @@ unset echo 3 CARB 2.4209278 * 2.7719709 * 4.1544850 5.0353311 4.8164465 4 CARB 2.7905847 * 2.3964176 * 4.9899367 4.6675699 5.0638990 5 CARB 4.4699722 3.6818358 5.5320856 2.4122647 * 3.3924466 - 6 CARB 0.0000000 1.3933931 * 2.3763759 * 3.3561626 2.3991877 * + 6 CARB 0.0000000 1.3933931 * 2.3763760 * 3.3561626 2.3991877 * 7 CARB 1.3933931 * 0.0000000 3.6580865 2.7847528 * 2.8870798 * - 8 OXYG 2.3763759 * 3.6580865 0.0000000 4.5928424 2.2253141 * + 8 OXYG 2.3763760 * 3.6580865 0.0000000 4.5928424 2.2253141 * 9 OXYG 3.3561626 2.7847528 * 4.5928424 0.0000000 3.0963933 10 OXYG 2.3991877 * 2.8870798 * 2.2253141 * 3.0963933 0.0000000 - 11 CARB 1.4759478 * 2.5546910 * 1.2160728 * 3.5587747 1.3498515 * + 11 CARB 1.4759478 * 2.5546910 * 1.2160728 * 3.5587746 1.3498515 * 12 CARB 3.2233476 2.4276759 * 4.5840716 1.2050312 * 2.7459514 * 13 OXYG 2.4414260 * 1.3895470 * 4.2218702 2.2565539 * 2.6682545 * 14 HYDR 3.2333429 3.8382069 2.3294278 * 3.7436517 0.9546226 * @@ -10896,7 +10897,7 @@ unset echo 6 CARB 1.4759478 * 3.2233476 2.4414260 * 3.2333429 2.1204897 * 7 CARB 2.5546910 * 2.4276759 * 1.3895470 * 3.8382069 3.3553118 8 OXYG 1.2160728 * 4.5840716 4.2218702 2.3294278 * 2.4037981 * - 9 OXYG 3.5587747 1.2050312 * 2.2565539 * 3.7436517 5.1732749 + 9 OXYG 3.5587746 1.2050312 * 2.2565539 * 3.7436517 5.1732749 10 OXYG 1.3498515 * 2.7459514 * 2.6682545 * 0.9546226 * 3.9141357 11 CARB 0.0000000 3.4240023 3.0072456 1.9261291 * 2.5737944 * 12 CARB 3.4240023 0.0000000 1.3696409 * 3.4696639 5.2746712 @@ -10961,11 +10962,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 237.4 ( 4.0 MIN) - TOTAL WALL CLOCK TIME= 237.6 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 203.2 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 203.4 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 237.5 ( 4.0 MIN) - TOTAL WALL CLOCK TIME= 237.6 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 203.2 ( 3.4 MIN) + TOTAL WALL CLOCK TIME= 203.4 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION @@ -10987,20 +10988,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.6 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 8.1 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756844748 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.68 TOTAL CPU TIME = 247.1 ( 4.1 MIN) - TOTAL WALL CLOCK TIME= 247.3 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 8.16 TOTAL CPU TIME = 211.3 ( 3.5 MIN) + TOTAL WALL CLOCK TIME= 211.5 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 247.3 ( 4.1 MIN) - TOTAL WALL CLOCK TIME= 247.5 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 211.5 ( 3.5 MIN) + TOTAL WALL CLOCK TIME= 211.7 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.38 TOTAL CPU TIME = 250.7 ( 4.2 MIN) - TOTAL WALL CLOCK TIME= 250.9 SECONDS, CPU UTILIZATION IS 99.94% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 214.7 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 214.9 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 13 ENERGY= -644.6756845 @@ -11119,26 +11120,26 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0853204637 -0.2037818990 0.2936338792 - CARBON 6.0 0.7838175464 2.0619576910 -0.6028198555 - CARBON 6.0 2.8150381696 0.9320053738 0.0016854617 - CARBON 6.0 2.1593073027 2.0690688765 -0.4496291675 - CARBON 6.0 -3.6164873475 0.9066866800 -0.1187978254 - CARBON 6.0 0.6975466836 -0.2329805754 0.1435348487 - CARBON 6.0 0.0603147570 0.9217592447 -0.3061162732 - OXYGEN 8.0 0.6330632920 -2.4963610118 0.8639194897 - OXYGEN 8.0 -1.9502133979 1.2293411347 1.5958964898 - OXYGEN 8.0 -1.3069121514 -1.5351356504 0.3514654070 - CARBON 6.0 0.0360270426 -1.5073192490 0.4848999336 - CARBON 6.0 -2.2458878003 1.0461439814 0.4420630690 - OXYGEN 8.0 -1.3062144241 0.9757706639 -0.5521888732 - HYDROGEN 1.0 -1.6785889816 -2.3756111579 0.6101418947 - HYDROGEN 1.0 2.5718087425 -1.0918437782 0.6412644793 - HYDROGEN 1.0 0.2568178836 2.9254963588 -0.9530073815 - HYDROGEN 1.0 3.8797559867 0.9312182136 0.1226607286 - HYDROGEN 1.0 2.7140402870 2.9574945714 -0.6796521221 - HYDROGEN 1.0 -3.6968637634 -0.0425004425 -0.6299193685 - HYDROGEN 1.0 -4.3428047110 0.9669327316 0.6752573190 + CARBON 6.0 2.0853204636 -0.2037818991 0.2936338791 + CARBON 6.0 0.7838175465 2.0619576911 -0.6028198555 + CARBON 6.0 2.8150381696 0.9320053736 0.0016854615 + CARBON 6.0 2.1593073028 2.0690688764 -0.4496291676 + CARBON 6.0 -3.6164873474 0.9066866798 -0.1187978256 + CARBON 6.0 0.6975466835 -0.2329805753 0.1435348487 + CARBON 6.0 0.0603147571 0.9217592448 -0.3061162731 + OXYGEN 8.0 0.6330632919 -2.4963610115 0.8639194898 + OXYGEN 8.0 -1.9502133980 1.2293411342 1.5958964898 + OXYGEN 8.0 -1.3069121516 -1.5351356502 0.3514654072 + CARBON 6.0 0.0360270425 -1.5073192488 0.4848999336 + CARBON 6.0 -2.2458878003 1.0461439811 0.4420630690 + OXYGEN 8.0 -1.3062144241 0.9757706641 -0.5521888732 + HYDROGEN 1.0 -1.6785889818 -2.3756111576 0.6101418950 + HYDROGEN 1.0 2.5718087424 -1.0918437783 0.6412644793 + HYDROGEN 1.0 0.2568178838 2.9254963589 -0.9530073815 + HYDROGEN 1.0 3.8797559868 0.9312182133 0.1226607283 + HYDROGEN 1.0 2.7140402872 2.9574945712 -0.6796521222 + HYDROGEN 1.0 -3.6968637631 -0.0425004426 -0.6299193691 + HYDROGEN 1.0 -4.3428047110 0.9669327310 0.6752573187 HYDROGEN 1.0 -3.7988450408 1.6884159049 -0.8446332668 @@ -11369,11 +11370,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 250.8 ( 4.2 MIN) - TOTAL WALL CLOCK TIME= 250.9 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 214.7 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 250.8 ( 4.2 MIN) - TOTAL WALL CLOCK TIME= 250.9 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 214.8 ( 3.6 MIN) + TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- RHF SCF CALCULATION @@ -11395,20 +11396,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.4 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756868422 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.44 TOTAL CPU TIME = 260.2 ( 4.3 MIN) - TOTAL WALL CLOCK TIME= 260.4 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 7.92 TOTAL CPU TIME = 222.7 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 222.9 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 260.4 ( 4.3 MIN) - TOTAL WALL CLOCK TIME= 260.5 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 222.9 ( 3.7 MIN) + TOTAL WALL CLOCK TIME= 223.1 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 263.8 ( 4.4 MIN) - TOTAL WALL CLOCK TIME= 263.9 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 226.1 ( 3.8 MIN) + TOTAL WALL CLOCK TIME= 226.3 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 14 ENERGY= -644.6756868 @@ -11527,27 +11528,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0848040242 -0.2032169194 0.2949716133 - CARBON 6.0 0.7835937162 2.0615480971 -0.6043600120 - CARBON 6.0 2.8146092423 0.9325524118 0.0026069798 - CARBON 6.0 2.1591088345 2.0689897735 -0.4503788320 - CARBON 6.0 -3.6163405018 0.9080912832 -0.1181589188 + CARBON 6.0 2.0848040242 -0.2032169193 0.2949716134 + CARBON 6.0 0.7835937161 2.0615480971 -0.6043600121 + CARBON 6.0 2.8146092423 0.9325524119 0.0026069798 + CARBON 6.0 2.1591088345 2.0689897735 -0.4503788321 + CARBON 6.0 -3.6163405018 0.9080912832 -0.1181589186 CARBON 6.0 0.6972171954 -0.2327870166 0.1441324837 CARBON 6.0 0.0601326317 0.9217108683 -0.3067299939 - OXYGEN 8.0 0.6330524424 -2.4961230544 0.8646720747 - OXYGEN 8.0 -1.9490291723 1.2282211980 1.5964266504 - OXYGEN 8.0 -1.3068343829 -1.5362142110 0.3496979708 + OXYGEN 8.0 0.6330524423 -2.4961230545 0.8646720748 + OXYGEN 8.0 -1.9490291721 1.2282211982 1.5964266504 + OXYGEN 8.0 -1.3068343829 -1.5362142111 0.3496979704 CARBON 6.0 0.0359618690 -1.5074108483 0.4847368664 - CARBON 6.0 -2.2455815029 1.0464759083 0.4425560341 + CARBON 6.0 -2.2455815029 1.0464759084 0.4425560341 OXYGEN 8.0 -1.3064327363 0.9756543376 -0.5523337970 - HYDROGEN 1.0 -1.6780201454 -2.3773392949 0.6072956191 - HYDROGEN 1.0 2.5719439156 -1.0904461751 0.6437788950 - HYDROGEN 1.0 0.2571666462 2.9249127009 -0.9558152269 - HYDROGEN 1.0 3.8791917647 0.9319904091 0.1247461395 - HYDROGEN 1.0 2.7139772876 2.9571401757 -0.6811253968 - HYDROGEN 1.0 -3.6968815726 -0.0409426573 -0.6295279378 - HYDROGEN 1.0 -4.3427431971 0.9685605177 0.6757846947 - HYDROGEN 1.0 -3.7979493276 1.6899517430 -0.8440119518 + HYDROGEN 1.0 -1.6780201454 -2.3773392951 0.6072956186 + HYDROGEN 1.0 2.5719439157 -1.0904461750 0.6437788952 + HYDROGEN 1.0 0.2571666462 2.9249127008 -0.9558152271 + HYDROGEN 1.0 3.8791917646 0.9319904092 0.1247461397 + HYDROGEN 1.0 2.7139772876 2.9571401757 -0.6811253970 + HYDROGEN 1.0 -3.6968815726 -0.0409426573 -0.6295279375 + HYDROGEN 1.0 -4.3427431970 0.9685605178 0.6757846949 + HYDROGEN 1.0 -3.7979493277 1.6899517429 -0.8440119516 -------------------- @@ -11777,11 +11778,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 263.9 ( 4.4 MIN) - TOTAL WALL CLOCK TIME= 264.0 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 226.1 ( 3.8 MIN) + TOTAL WALL CLOCK TIME= 226.3 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 263.9 ( 4.4 MIN) - TOTAL WALL CLOCK TIME= 264.0 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 226.1 ( 3.8 MIN) + TOTAL WALL CLOCK TIME= 226.3 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- RHF SCF CALCULATION @@ -11793,7 +11794,7 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756822984 -644.6756822984 0.000540078 0.000172090 0.000000000 0.000000000 26073283 590599 + 1 0 0 -644.6756822984 -644.6756822984 0.000540078 0.000172091 0.000000000 0.000000000 26073283 590599 2 1 0 -644.6756877670 -0.0000054685 0.000257199 0.000069650 0.000000000 0.000000000 22175563 781105 3 2 0 -644.6756885173 -0.0000007503 0.000050032 0.000016794 0.000000000 0.000000000 21108545 809587 4 3 0 -644.6756885405 -0.0000000232 0.000032524 0.000010480 0.000000000 0.000000000 19369377 850470 @@ -11803,20 +11804,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.4 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756885498 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.45 TOTAL CPU TIME = 273.3 ( 4.6 MIN) - TOTAL WALL CLOCK TIME= 273.4 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 7.93 TOTAL CPU TIME = 234.1 ( 3.9 MIN) + TOTAL WALL CLOCK TIME= 234.3 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 273.5 ( 4.6 MIN) - TOTAL WALL CLOCK TIME= 273.6 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 234.2 ( 3.9 MIN) + TOTAL WALL CLOCK TIME= 234.5 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.40 TOTAL CPU TIME = 276.9 ( 4.6 MIN) - TOTAL WALL CLOCK TIME= 277.0 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 237.4 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.7 SECONDS, CPU UTILIZATION IS 99.91% NSERCH= 15 ENERGY= -644.6756885 @@ -11935,27 +11936,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0840626784 -0.2022986064 0.2971765591 - CARBON 6.0 0.7836876028 2.0609550146 -0.6070834993 - CARBON 6.0 2.8142181026 0.9331847166 0.0037753090 - CARBON 6.0 2.1592481848 2.0686340289 -0.4520789039 - CARBON 6.0 -3.6161322104 0.9100149743 -0.1174150003 - CARBON 6.0 0.6967553272 -0.2321288945 0.1453397026 - CARBON 6.0 0.0600065948 0.9219241230 -0.3076531422 - OXYGEN 8.0 0.6326085299 -2.4953696402 0.8656906189 - OXYGEN 8.0 -1.9475938526 1.2244641098 1.5973415710 - OXYGEN 8.0 -1.3068686783 -1.5367540479 0.3474413462 - CARBON 6.0 0.0356074045 -1.5069821792 0.4849922813 - CARBON 6.0 -2.2451111923 1.0461500953 0.4431869421 - OXYGEN 8.0 -1.3066040401 0.9761595328 -0.5524975735 - HYDROGEN 1.0 -1.6776197629 -2.3786128877 0.6030757138 - HYDROGEN 1.0 2.5716003682 -1.0885018101 0.6480220742 - HYDROGEN 1.0 0.2580470709 2.9239122158 -0.9606947592 - HYDROGEN 1.0 3.8785990081 0.9327855613 0.1276431290 - HYDROGEN 1.0 2.7143560129 2.9562326127 -0.6843731374 - HYDROGEN 1.0 -3.6975098544 -0.0385287914 -0.6295485939 - HYDROGEN 1.0 -4.3423757597 0.9701853498 0.6767124798 - HYDROGEN 1.0 -3.7970352168 1.6929049293 -0.8422718712 + CARBON 6.0 2.0840626783 -0.2022986063 0.2971765593 + CARBON 6.0 0.7836876027 2.0609550146 -0.6070834993 + CARBON 6.0 2.8142181024 0.9331847167 0.0037753092 + CARBON 6.0 2.1592481847 2.0686340290 -0.4520789038 + CARBON 6.0 -3.6161322104 0.9100149740 -0.1174149999 + CARBON 6.0 0.6967553271 -0.2321288945 0.1453397026 + CARBON 6.0 0.0600065947 0.9219241230 -0.3076531423 + OXYGEN 8.0 0.6326085298 -2.4953696403 0.8656906190 + OXYGEN 8.0 -1.9475938521 1.2244641101 1.5973415708 + OXYGEN 8.0 -1.3068686783 -1.5367540479 0.3474413458 + CARBON 6.0 0.0356074044 -1.5069821793 0.4849922812 + CARBON 6.0 -2.2451111922 1.0461500953 0.4431869421 + OXYGEN 8.0 -1.3066040401 0.9761595327 -0.5524975737 + HYDROGEN 1.0 -1.6776197630 -2.3786128877 0.6030757134 + HYDROGEN 1.0 2.5716003681 -1.0885018101 0.6480220745 + HYDROGEN 1.0 0.2580470708 2.9239122158 -0.9606947593 + HYDROGEN 1.0 3.8785990080 0.9327855615 0.1276431293 + HYDROGEN 1.0 2.7143560129 2.9562326128 -0.6843731372 + HYDROGEN 1.0 -3.6975098544 -0.0385287918 -0.6295485934 + HYDROGEN 1.0 -4.3423757595 0.9701853496 0.6767124803 + HYDROGEN 1.0 -3.7970352170 1.6929049289 -0.8422718709 -------------------- @@ -12057,7 +12058,7 @@ unset echo 90 TORSION 13 7 2 16 0.0493577 2.8279861 91 TORSION 15 1 3 17 -0.0010915 -0.0625392 92 TORSION 16 2 4 18 0.0059182 0.3390897 - 93 TORSION 17 3 4 18 -0.0000028 -0.0001633 + 93 TORSION 17 3 4 18 -0.0000029 -0.0001633 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ @@ -12185,11 +12186,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 276.9 ( 4.6 MIN) - TOTAL WALL CLOCK TIME= 277.1 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 237.5 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.7 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 277.0 ( 4.6 MIN) - TOTAL WALL CLOCK TIME= 277.1 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 237.5 ( 4.0 MIN) + TOTAL WALL CLOCK TIME= 237.7 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -12211,20 +12212,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.6 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 8.1 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756907759 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.71 TOTAL CPU TIME = 286.7 ( 4.8 MIN) - TOTAL WALL CLOCK TIME= 286.8 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 8.15 TOTAL CPU TIME = 245.7 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 245.9 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 286.9 ( 4.8 MIN) - TOTAL WALL CLOCK TIME= 287.0 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 245.8 ( 4.1 MIN) + TOTAL WALL CLOCK TIME= 246.0 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 290.3 ( 4.8 MIN) - TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 249.0 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 249.2 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 16 ENERGY= -644.6756908 @@ -12343,27 +12344,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0835100572 -0.2011935478 0.2995170655 + CARBON 6.0 2.0835100572 -0.2011935479 0.2995170655 CARBON 6.0 0.7842005658 2.0604155892 -0.6101599376 CARBON 6.0 2.8141075149 0.9337434259 0.0046790485 - CARBON 6.0 2.1597487348 2.0681488192 -0.4543547820 - CARBON 6.0 -3.6160665570 0.9120965705 -0.1168617667 - CARBON 6.0 0.6963839976 -0.2311380498 0.1468157168 - CARBON 6.0 0.0600491374 0.9223398796 -0.3085259586 - OXYGEN 8.0 0.6319311090 -2.4946208283 0.8667841257 - OXYGEN 8.0 -1.9466396805 1.2188717399 1.5983507473 - OXYGEN 8.0 -1.3070765180 -1.5365304957 0.3454929982 - CARBON 6.0 0.0350968568 -1.5061801516 0.4856855034 - CARBON 6.0 -2.2447077592 1.0451603332 0.4436745866 - OXYGEN 8.0 -1.3066429265 0.9773349781 -0.5525678827 - HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924459 - HYDROGEN 1.0 2.5707425530 -1.0866734614 0.6526015027 + CARBON 6.0 2.1597487348 2.0681488191 -0.4543547819 + CARBON 6.0 -3.6160665570 0.9120965704 -0.1168617665 + CARBON 6.0 0.6963839975 -0.2311380498 0.1468157168 + CARBON 6.0 0.0600491374 0.9223398796 -0.3085259587 + OXYGEN 8.0 0.6319311090 -2.4946208282 0.8667841258 + OXYGEN 8.0 -1.9466396804 1.2188717400 1.5983507474 + OXYGEN 8.0 -1.3070765180 -1.5365304957 0.3454929980 + CARBON 6.0 0.0350968568 -1.5061801515 0.4856855034 + CARBON 6.0 -2.2447077592 1.0451603332 0.4436745867 + OXYGEN 8.0 -1.3066429266 0.9773349780 -0.5525678827 + HYDROGEN 1.0 -1.6779926182 -2.3791369219 0.5988924457 + HYDROGEN 1.0 2.5707425529 -1.0866734615 0.6526015027 HYDROGEN 1.0 0.2590614146 2.9227204634 -0.9661128816 - HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610835 - HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352659 - HYDROGEN 1.0 -3.6990583598 -0.0356498679 -0.6302327661 - HYDROGEN 1.0 -4.3418655801 0.9715977794 0.6777671481 - HYDROGEN 1.0 -3.7964633359 1.6966925365 -0.8399391594 + HYDROGEN 1.0 3.8783002944 0.9335096725 0.1301610836 + HYDROGEN 1.0 2.7150984470 2.9550765471 -0.6886352658 + HYDROGEN 1.0 -3.6990583597 -0.0356498680 -0.6302327660 + HYDROGEN 1.0 -4.3418655801 0.9715977793 0.6777671482 + HYDROGEN 1.0 -3.7964633359 1.6966925364 -0.8399391593 -------------------- @@ -12414,7 +12415,7 @@ unset echo 39 BEND 6 7 13 2.1402974 122.6300087 40 BEND 6 1 15 2.0607794 118.0739647 41 BEND 6 11 10 2.0276650 116.1766460 - 42 BEND 7 13 12 2.1504539 123.2119320 + 42 BEND 7 13 12 2.1504539 123.2119319 43 BEND 7 6 11 2.1962231 125.8343136 44 BEND 7 2 16 2.0700505 118.6051592 45 BEND 8 11 10 2.0971045 120.1552369 @@ -12593,11 +12594,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 290.3 ( 4.8 MIN) - TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 249.1 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 249.3 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 290.3 ( 4.8 MIN) - TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 249.1 ( 4.2 MIN) + TOTAL WALL CLOCK TIME= 249.3 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -12619,20 +12620,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.7 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO FORM FOCK OPERATORS= 8.2 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756927771 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.76 TOTAL CPU TIME = 300.1 ( 5.0 MIN) - TOTAL WALL CLOCK TIME= 300.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 8.21 TOTAL CPU TIME = 257.3 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 257.5 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 300.3 ( 5.0 MIN) - TOTAL WALL CLOCK TIME= 300.4 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 257.5 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 257.7 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 303.6 ( 5.1 MIN) - TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.17 TOTAL CPU TIME = 260.6 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.9 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 17 ENERGY= -644.6756928 @@ -12751,27 +12752,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0832977859 -0.2004405006 0.3010900742 - CARBON 6.0 0.7847532259 2.0600796149 -0.6122695052 - CARBON 6.0 2.8141788874 0.9339227042 0.0050539237 - CARBON 6.0 2.1602076209 2.0676892458 -0.4561698239 - CARBON 6.0 -3.6161570830 0.9137639273 -0.1166267153 - CARBON 6.0 0.6961777018 -0.2303152738 0.1479138438 - CARBON 6.0 0.0601425618 0.9226483540 -0.3089853477 - OXYGEN 8.0 0.6314313070 -2.4938478405 0.8675935113 - OXYGEN 8.0 -1.9463689352 1.2140382712 1.5990242097 - OXYGEN 8.0 -1.3071763367 -1.5359276912 0.3443464405 - CARBON 6.0 0.0347207578 -1.5054190320 0.4864256413 - CARBON 6.0 -2.2444946444 1.0440299578 0.4438569527 - OXYGEN 8.0 -1.3066037387 0.9784584773 -0.5525277222 - HYDROGEN 1.0 -1.6782556588 -2.3787412664 0.5960916724 - HYDROGEN 1.0 2.5696745408 -1.0858069892 0.6556608680 - HYDROGEN 1.0 0.2595821845 2.9217318611 -0.9697712447 - HYDROGEN 1.0 3.8782734103 0.9338731438 0.1313714559 - HYDROGEN 1.0 2.7157396610 2.9540937616 -0.6919932759 - HYDROGEN 1.0 -3.7010176458 -0.0332474364 -0.6310939787 - HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589342 - HYDROGEN 1.0 -3.7961640711 1.6998534008 -0.8381484933 + CARBON 6.0 2.0832977858 -0.2004405004 0.3010900745 + CARBON 6.0 0.7847532261 2.0600796149 -0.6122695057 + CARBON 6.0 2.8141788874 0.9339227043 0.0050539238 + CARBON 6.0 2.1602076210 2.0676892457 -0.4561698243 + CARBON 6.0 -3.6161570830 0.9137639277 -0.1166267153 + CARBON 6.0 0.6961777017 -0.2303152736 0.1479138440 + CARBON 6.0 0.0601425619 0.9226483541 -0.3089853478 + OXYGEN 8.0 0.6314313067 -2.4938478404 0.8675935117 + OXYGEN 8.0 -1.9463689351 1.2140382698 1.5990242099 + OXYGEN 8.0 -1.3071763368 -1.5359276911 0.3443464402 + CARBON 6.0 0.0347207577 -1.5054190318 0.4864256414 + CARBON 6.0 -2.2444946443 1.0440299576 0.4438569528 + OXYGEN 8.0 -1.3066037386 0.9784584776 -0.5525277222 + HYDROGEN 1.0 -1.6782556589 -2.3787412664 0.5960916719 + HYDROGEN 1.0 2.5696745406 -1.0858069889 0.6556608686 + HYDROGEN 1.0 0.2595821848 2.9217318610 -0.9697712455 + HYDROGEN 1.0 3.8782734103 0.9338731440 0.1313714562 + HYDROGEN 1.0 2.7157396611 2.9540937614 -0.6919932766 + HYDROGEN 1.0 -3.7010176461 -0.0332474358 -0.6310939792 + HYDROGEN 1.0 -4.3414162584 0.9728708873 0.6785589343 + HYDROGEN 1.0 -3.7961640710 1.6998534016 -0.8381484928 -------------------- @@ -12838,11 +12839,11 @@ unset echo 55 TORSION 1 3 4 18 -3.1389131 -179.8464725 56 TORSION 1 6 7 2 0.0091439 0.5239070 57 TORSION 1 3 4 2 0.0043975 0.2519595 - 58 TORSION 1 6 11 10 3.1372422 179.7507351 + 58 TORSION 1 6 11 10 3.1372422 179.7507352 59 TORSION 1 6 11 8 -0.0107850 -0.6179363 60 TORSION 2 7 6 11 -3.1274599 -179.1902532 - 61 TORSION 2 4 3 17 -3.1379914 -179.7936640 - 62 TORSION 2 7 13 12 -1.8907364 -108.3312183 + 61 TORSION 2 4 3 17 -3.1379914 -179.7936639 + 62 TORSION 2 7 13 12 -1.8907364 -108.3312184 63 TORSION 3 1 6 7 -0.0047990 -0.2749615 64 TORSION 3 4 2 16 -3.1377549 -179.7801144 65 TORSION 3 4 2 7 -0.0001076 -0.0061639 @@ -12853,7 +12854,7 @@ unset echo 70 TORSION 4 3 1 6 -0.0018856 -0.1080341 71 TORSION 5 12 13 7 -3.0128751 -172.6250284 72 TORSION 6 11 10 14 -3.1196399 -178.7422013 - 73 TORSION 6 7 13 12 1.3093499 75.0202234 + 73 TORSION 6 7 13 12 1.3093499 75.0202233 74 TORSION 6 7 2 16 3.1309525 179.3903614 75 TORSION 6 1 3 17 3.1404996 179.9373705 76 TORSION 7 6 11 10 -0.0092456 -0.5297311 @@ -12864,7 +12865,7 @@ unset echo 81 TORSION 8 11 10 14 0.0281472 1.6127152 82 TORSION 9 12 5 19 -2.1321073 -122.1607512 83 TORSION 9 12 5 21 2.0901277 119.7554937 - 84 TORSION 9 12 5 20 -0.0211667 -1.2127600 + 84 TORSION 9 12 5 20 -0.0211667 -1.2127599 85 TORSION 11 6 1 15 -0.0084498 -0.4841365 86 TORSION 11 6 7 13 -0.0469404 -2.6894863 87 TORSION 13 12 5 19 1.0361635 59.3677926 @@ -13001,11 +13002,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 303.7 ( 5.1 MIN) - TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 260.7 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.9 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 303.7 ( 5.1 MIN) - TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.95% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 260.7 ( 4.3 MIN) + TOTAL WALL CLOCK TIME= 260.9 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -13017,8 +13018,8 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756772329 -644.6756772329 0.001352356 0.000512341 0.000000000 0.000000000 26076510 590489 - 2 1 0 -644.6756919136 -0.0000146807 0.000714277 0.000188562 0.000000000 0.000000000 22469864 772570 + 1 0 0 -644.6756772329 -644.6756772329 0.001352357 0.000512341 0.000000000 0.000000000 26076510 590489 + 2 1 0 -644.6756919136 -0.0000146807 0.000714278 0.000188562 0.000000000 0.000000000 22469864 772570 3 2 0 -644.6756939111 -0.0000019975 0.000074705 0.000037500 0.000000000 0.000000000 21600913 795928 4 3 0 -644.6756939696 -0.0000000585 0.000066555 0.000016233 0.000000000 0.000000000 19732041 840785 5 4 0 -644.6756939879 -0.0000000183 0.000019243 0.000004089 0.000000000 0.000000000 19227268 853792 @@ -13027,20 +13028,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.6 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756939896 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.64 TOTAL CPU TIME = 313.3 ( 5.2 MIN) - TOTAL WALL CLOCK TIME= 313.5 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 8.07 TOTAL CPU TIME = 268.7 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 269.0 SECONDS, CPU UTILIZATION IS 99.91% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 313.5 ( 5.2 MIN) - TOTAL WALL CLOCK TIME= 313.7 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 268.9 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 269.2 SECONDS, CPU UTILIZATION IS 99.91% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 316.9 ( 5.3 MIN) - TOTAL WALL CLOCK TIME= 317.0 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.20 TOTAL CPU TIME = 272.1 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 18 ENERGY= -644.6756940 @@ -13159,27 +13160,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0834244154 -0.2001745028 0.3014847649 + CARBON 6.0 2.0834244154 -0.2001745029 0.3014847649 CARBON 6.0 0.7850287545 2.0600278713 -0.6128495158 - CARBON 6.0 2.8143225718 0.9338945432 0.0049230012 - CARBON 6.0 2.1603843037 2.0675400505 -0.4569110268 - CARBON 6.0 -3.6163411473 0.9146952481 -0.1166741815 - CARBON 6.0 0.6961963417 -0.2300017817 0.1482623467 + CARBON 6.0 2.8143225717 0.9338945431 0.0049230012 + CARBON 6.0 2.1603843037 2.0675400504 -0.4569110267 + CARBON 6.0 -3.6163411472 0.9146952480 -0.1166741815 + CARBON 6.0 0.6961963417 -0.2300017817 0.1482623466 CARBON 6.0 0.0602381722 0.9227105979 -0.3089876032 - OXYGEN 8.0 0.6313491475 -2.4935980839 0.8681062803 - OXYGEN 8.0 -1.9466545294 1.2120402547 1.5992719853 - OXYGEN 8.0 -1.3071640245 -1.5356672281 0.3439203339 - CARBON 6.0 0.0346599379 -1.5051233843 0.4867953987 - CARBON 6.0 -2.2445387128 1.0434408804 0.4438491645 - OXYGEN 8.0 -1.3065616420 0.9789382709 -0.5524088360 + OXYGEN 8.0 0.6313491476 -2.4935980837 0.8681062804 + OXYGEN 8.0 -1.9466545295 1.2120402549 1.5992719853 + OXYGEN 8.0 -1.3071640245 -1.5356672281 0.3439203337 + CARBON 6.0 0.0346599379 -1.5051233843 0.4867953986 + CARBON 6.0 -2.2445387128 1.0434408805 0.4438491645 + OXYGEN 8.0 -1.3065616421 0.9789382708 -0.5524088359 HYDROGEN 1.0 -1.6785589121 -2.3786160316 0.5951544106 - HYDROGEN 1.0 2.5691613441 -1.0857673565 0.6563783025 - HYDROGEN 1.0 0.2595276807 2.9213333769 -0.9707176460 - HYDROGEN 1.0 3.8784254456 0.9340216381 0.1312070028 - HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045926 - HYDROGEN 1.0 -3.7024398494 -0.0320051003 -0.6315470943 - HYDROGEN 1.0 -4.3413517929 0.9740515226 0.6787303100 - HYDROGEN 1.0 -3.7958927975 1.7013500743 -0.8376959578 + HYDROGEN 1.0 2.5691613441 -1.0857673566 0.6563783024 + HYDROGEN 1.0 0.2595276808 2.9213333770 -0.9707176459 + HYDROGEN 1.0 3.8784254456 0.9340216379 0.1312070029 + HYDROGEN 1.0 2.7159952164 2.9537485528 -0.6933045924 + HYDROGEN 1.0 -3.7024398492 -0.0320051004 -0.6315470943 + HYDROGEN 1.0 -4.3413517929 0.9740515223 0.6787303100 + HYDROGEN 1.0 -3.7958927975 1.7013500742 -0.8376959578 -------------------- @@ -13281,7 +13282,7 @@ unset echo 90 TORSION 13 7 2 16 0.0465403 2.6665621 91 TORSION 15 1 3 17 -0.0021622 -0.1238855 92 TORSION 16 2 4 18 0.0054997 0.3151094 - 93 TORSION 17 3 4 18 0.0020446 0.1171454 + 93 TORSION 17 3 4 18 0.0020446 0.1171453 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ @@ -13409,11 +13410,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 316.9 ( 5.3 MIN) - TOTAL WALL CLOCK TIME= 317.1 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 272.2 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 317.0 ( 5.3 MIN) - TOTAL WALL CLOCK TIME= 317.1 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 272.2 ( 4.5 MIN) + TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -13425,7 +13426,7 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756918214 -644.6756918214 0.000518420 0.000197453 0.000000000 0.000000000 26075570 590503 + 1 0 0 -644.6756918214 -644.6756918214 0.000518419 0.000197452 0.000000000 0.000000000 26075570 590503 2 1 0 -644.6756941807 -0.0000023593 0.000276635 0.000075496 0.000000000 0.000000000 21521213 797199 3 2 0 -644.6756944894 -0.0000003087 0.000042691 0.000015722 0.000000000 0.000000000 20505888 822925 4 3 0 -644.6756945001 -0.0000000107 0.000021720 0.000009815 0.000000000 0.000000000 18724482 864786 @@ -13435,20 +13436,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.1 SECONDS ( 1.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756945051 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.18 TOTAL CPU TIME = 326.2 ( 5.4 MIN) - TOTAL WALL CLOCK TIME= 326.3 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 7.75 TOTAL CPU TIME = 279.9 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 280.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 326.4 ( 5.4 MIN) - TOTAL WALL CLOCK TIME= 326.5 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 280.1 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 280.4 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.40 TOTAL CPU TIME = 329.8 ( 5.5 MIN) - TOTAL WALL CLOCK TIME= 329.9 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.22 TOTAL CPU TIME = 283.3 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 283.6 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 19 ENERGY= -644.6756945 @@ -13567,27 +13568,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0835554473 -0.2000857165 0.3015387844 - CARBON 6.0 0.7850942109 2.0600542719 -0.6129242891 - CARBON 6.0 2.8143812543 0.9338194349 0.0046950051 - CARBON 6.0 2.1603713238 2.0674956198 -0.4572405383 - CARBON 6.0 -3.6164612675 0.9154303867 -0.1167533158 - CARBON 6.0 0.6962139606 -0.2299102534 0.1483409723 - CARBON 6.0 0.0602638705 0.9226811092 -0.3088767676 - OXYGEN 8.0 0.6313531176 -2.4933486445 0.8686661701 - OXYGEN 8.0 -1.9468507732 1.2111342707 1.5994044100 - OXYGEN 8.0 -1.3070457298 -1.5357483458 0.3434610140 - CARBON 6.0 0.0346921961 -1.5050330349 0.4869709609 - CARBON 6.0 -2.2445880255 1.0430977785 0.4438622774 + CARBON 6.0 2.0835554474 -0.2000857166 0.3015387842 + CARBON 6.0 0.7850942109 2.0600542720 -0.6129242889 + CARBON 6.0 2.8143812543 0.9338194348 0.0046950049 + CARBON 6.0 2.1603713238 2.0674956199 -0.4572405382 + CARBON 6.0 -3.6164612675 0.9154303870 -0.1167533159 + CARBON 6.0 0.6962139606 -0.2299102535 0.1483409722 + CARBON 6.0 0.0602638705 0.9226811092 -0.3088767675 + OXYGEN 8.0 0.6313531176 -2.4933486445 0.8686661703 + OXYGEN 8.0 -1.9468507734 1.2111342708 1.5994044100 + OXYGEN 8.0 -1.3070457297 -1.5357483460 0.3434610139 + CARBON 6.0 0.0346921962 -1.5050330349 0.4869709610 + CARBON 6.0 -2.2445880256 1.0430977785 0.4438622774 OXYGEN 8.0 -1.3065531176 0.9791015780 -0.5523007559 - HYDROGEN 1.0 -1.6784294741 -2.3786427903 0.5945348726 - HYDROGEN 1.0 2.5689476601 -1.0858993533 0.6563543943 - HYDROGEN 1.0 0.2592908900 2.9211808503 -0.9707829355 - HYDROGEN 1.0 3.8785171436 0.9340966359 0.1307002193 - HYDROGEN 1.0 2.7160551143 2.9536015777 -0.6938403517 - HYDROGEN 1.0 -3.7034942474 -0.0311774837 -0.6316716611 - HYDROGEN 1.0 -4.3414089085 0.9754466392 0.6786531455 - HYDROGEN 1.0 -3.7953392115 1.7021954691 -0.8378309551 + HYDROGEN 1.0 -1.6784294740 -2.3786427905 0.5945348727 + HYDROGEN 1.0 2.5689476602 -1.0858993535 0.6563543940 + HYDROGEN 1.0 0.2592908899 2.9211808504 -0.9707829351 + HYDROGEN 1.0 3.8785171437 0.9340966359 0.1307002189 + HYDROGEN 1.0 2.7160551143 2.9536015778 -0.6938403515 + HYDROGEN 1.0 -3.7034942476 -0.0311774835 -0.6316716613 + HYDROGEN 1.0 -4.3414089086 0.9754466396 0.6786531453 + HYDROGEN 1.0 -3.7953392114 1.7021954694 -0.8378309552 -------------------- @@ -13641,7 +13642,7 @@ unset echo 42 BEND 7 13 12 2.1509173 123.2384856 43 BEND 7 6 11 2.1960737 125.8257563 44 BEND 7 2 16 2.0688881 118.5385591 - 45 BEND 8 11 10 2.0974898 120.1773125 + 45 BEND 8 11 10 2.0974898 120.1773124 46 BEND 9 12 13 2.1349157 122.3216591 47 BEND 11 10 14 1.9593307 112.2613793 48 BEND 12 5 19 1.9059395 109.2022893 @@ -13663,7 +13664,7 @@ unset echo 64 TORSION 3 4 2 16 -3.1378451 -179.7852789 65 TORSION 3 4 2 7 -0.0004066 -0.0232941 66 TORSION 3 1 6 11 3.1316172 179.4284501 - 67 TORSION 4 2 7 13 -3.0909660 -177.0993092 + 67 TORSION 4 2 7 13 -3.0909660 -177.0993091 68 TORSION 4 3 1 15 3.1384563 179.8203025 69 TORSION 4 2 7 6 -0.0067391 -0.3861227 70 TORSION 4 3 1 6 -0.0017123 -0.0981071 @@ -13672,16 +13673,16 @@ unset echo 73 TORSION 6 7 13 12 1.3071937 74.8966823 74 TORSION 6 7 2 16 3.1308182 179.3826695 75 TORSION 6 1 3 17 3.1407126 179.9495741 - 76 TORSION 7 6 11 10 -0.0083463 -0.4782090 + 76 TORSION 7 6 11 10 -0.0083463 -0.4782089 77 TORSION 7 6 11 8 3.1260726 179.1107681 78 TORSION 7 2 4 18 -3.1402647 -179.9239122 79 TORSION 7 6 1 15 3.1377811 179.7816141 80 TORSION 7 13 12 9 0.1539688 8.8217615 81 TORSION 8 11 10 14 0.0279791 1.6030831 - 82 TORSION 9 12 5 19 -2.1309782 -122.0960583 + 82 TORSION 9 12 5 19 -2.1309782 -122.0960584 83 TORSION 9 12 5 21 2.0909281 119.8013582 84 TORSION 9 12 5 20 -0.0201945 -1.1570586 - 85 TORSION 11 6 1 15 -0.0085889 -0.4921060 + 85 TORSION 11 6 1 15 -0.0085889 -0.4921059 86 TORSION 11 6 7 13 -0.0463648 -2.6565084 87 TORSION 13 12 5 19 1.0383997 59.4959187 88 TORSION 13 12 5 21 -1.0228793 -58.6066647 @@ -13817,11 +13818,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 329.8 ( 5.5 MIN) - TOTAL WALL CLOCK TIME= 329.9 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 283.4 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 283.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 329.8 ( 5.5 MIN) - TOTAL WALL CLOCK TIME= 329.9 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 283.4 ( 4.7 MIN) + TOTAL WALL CLOCK TIME= 283.6 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -13834,7 +13835,7 @@ unset echo ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -644.6756940083 -644.6756940083 0.000214484 0.000083573 0.000000000 0.000000000 26075385 590519 - 2 1 0 -644.6756947713 -0.0000007631 0.000114845 0.000037504 0.000000000 0.000000000 20938847 811436 + 2 1 0 -644.6756947714 -0.0000007631 0.000114845 0.000037504 0.000000000 0.000000000 20938847 811436 3 2 0 -644.6756948695 -0.0000000981 0.000021720 0.000008527 0.000000000 0.000000000 19784836 839196 4 3 0 -644.6756948733 -0.0000000038 0.000010538 0.000005346 0.000000000 0.000000000 18131451 878606 5 4 0 -644.6756948751 -0.0000000018 0.000006033 0.000001657 0.000000000 0.000000000 17382326 897214 @@ -13842,20 +13843,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 1.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756948751 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 7.82 TOTAL CPU TIME = 337.6 ( 5.6 MIN) - TOTAL WALL CLOCK TIME= 337.7 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 6.63 TOTAL CPU TIME = 290.0 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 290.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.28 TOTAL CPU TIME = 337.9 ( 5.6 MIN) - TOTAL WALL CLOCK TIME= 338.0 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 290.2 ( 4.8 MIN) + TOTAL WALL CLOCK TIME= 290.4 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.53 TOTAL CPU TIME = 341.4 ( 5.7 MIN) - TOTAL WALL CLOCK TIME= 341.5 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.22 TOTAL CPU TIME = 293.4 ( 4.9 MIN) + TOTAL WALL CLOCK TIME= 293.7 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 20 ENERGY= -644.6756949 @@ -13910,7 +13911,7 @@ unset echo 14 SYM.CRD. 0.4183108 -0.0000210 15 SYM.CRD. 1.4950528 -0.0000348 16 SYM.CRD. 1.8901661 -0.0000067 - 17 SYM.CRD. 2.2180038 -0.0000931 + 17 SYM.CRD. 2.2180039 -0.0000931 18 SYM.CRD. -1.4305419 0.0000686 19 SYM.CRD. -0.0134046 -0.0000156 20 SYM.CRD. -1.5946947 0.0000403 @@ -13960,7 +13961,7 @@ unset echo NSERCH: 20 E= -644.6756948751 GRAD. MAX= 0.0001008 R.M.S.= 0.0000425 HESSIAN UPDATED USING THE BFGS FORMULA - ACTUAL ENERGY CHANGE WAS -0.0000003700 + ACTUAL ENERGY CHANGE WAS -0.0000003699 PREDICTED ENERGY CHANGE WAS -0.0000002467 RATIO= 1.499 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.004732 @@ -13974,27 +13975,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0836655607 -0.1999686584 0.3016089622 - CARBON 6.0 0.7851183523 2.0601082177 -0.6130123477 - CARBON 6.0 2.8144168136 0.9337248167 0.0043271085 - CARBON 6.0 2.1603257251 2.0674422340 -0.4577232408 - CARBON 6.0 -3.6165915544 0.9165808520 -0.1168095507 + CARBON 6.0 2.0836655608 -0.1999686585 0.3016089620 + CARBON 6.0 0.7851183523 2.0601082177 -0.6130123476 + CARBON 6.0 2.8144168136 0.9337248167 0.0043271084 + CARBON 6.0 2.1603257252 2.0674422340 -0.4577232407 + CARBON 6.0 -3.6165915543 0.9165808517 -0.1168095508 CARBON 6.0 0.6962082751 -0.2298130906 0.1484025134 - CARBON 6.0 0.0602682113 0.9226727534 -0.3087294818 - OXYGEN 8.0 0.6313589435 -2.4928715195 0.8698948833 + CARBON 6.0 0.0602682114 0.9226727535 -0.3087294818 + OXYGEN 8.0 0.6313589435 -2.4928715195 0.8698948831 OXYGEN 8.0 -1.9469962284 1.2099159875 1.5997026338 - OXYGEN 8.0 -1.3068503511 -1.5361215964 0.3422782653 - CARBON 6.0 0.0347507670 -1.5049345804 0.4871485695 + OXYGEN 8.0 -1.3068503511 -1.5361215962 0.3422782657 + CARBON 6.0 0.0347507669 -1.5049345804 0.4871485695 CARBON 6.0 -2.2446501112 1.0426392957 0.4440150228 - OXYGEN 8.0 -1.3065759178 0.9792922133 -0.5521239817 - HYDROGEN 1.0 -1.6782242907 -2.3790810658 0.5931989203 - HYDROGEN 1.0 2.5688324672 -1.0859891527 0.6562209141 - HYDROGEN 1.0 0.2590307690 2.9210821298 -0.9708179814 - HYDROGEN 1.0 3.8786054853 0.9341420740 0.1298836114 - HYDROGEN 1.0 2.7161579915 2.9533800437 -0.6945968437 - HYDROGEN 1.0 -3.7049355373 -0.0300391250 -0.6315232289 - HYDROGEN 1.0 -4.3416174520 0.9779745689 0.6784067123 - HYDROGEN 1.0 -3.7941032422 1.7032501605 -0.8383329426 + OXYGEN 8.0 -1.3065759178 0.9792922134 -0.5521239817 + HYDROGEN 1.0 -1.6782242910 -2.3790810655 0.5931989209 + HYDROGEN 1.0 2.5688324672 -1.0859891528 0.6562209139 + HYDROGEN 1.0 0.2590307690 2.9210821299 -0.9708179812 + HYDROGEN 1.0 3.8786054853 0.9341420739 0.1298836113 + HYDROGEN 1.0 2.7161579916 2.9533800438 -0.6945968435 + HYDROGEN 1.0 -3.7049355369 -0.0300391251 -0.6315232293 + HYDROGEN 1.0 -4.3416174520 0.9779745681 0.6784067122 + HYDROGEN 1.0 -3.7941032424 1.7032501604 -0.8383329424 -------------------- @@ -14048,7 +14049,7 @@ unset echo 42 BEND 7 13 12 2.1509701 123.2415060 43 BEND 7 6 11 2.1960988 125.8271927 44 BEND 7 2 16 2.0686376 118.5242045 - 45 BEND 8 11 10 2.0975283 120.1795172 + 45 BEND 8 11 10 2.0975283 120.1795173 46 BEND 9 12 13 2.1349373 122.3228974 47 BEND 11 10 14 1.9593325 112.2614854 48 BEND 12 5 19 1.9061138 109.2122779 @@ -14064,7 +14065,7 @@ unset echo 58 TORSION 1 6 11 10 3.1396339 179.8877715 59 TORSION 1 6 11 8 -0.0093042 -0.5330896 60 TORSION 2 7 6 11 -3.1267940 -179.1520990 - 61 TORSION 2 4 3 17 -3.1379336 -179.7903503 + 61 TORSION 2 4 3 17 -3.1379336 -179.7903504 62 TORSION 2 7 13 12 -1.8936772 -108.4997102 63 TORSION 3 1 6 7 -0.0056371 -0.3229795 64 TORSION 3 4 2 16 -3.1379415 -179.7908025 @@ -14074,7 +14075,7 @@ unset echo 68 TORSION 4 3 1 15 3.1381228 179.8011894 69 TORSION 4 2 7 6 -0.0066189 -0.3792369 70 TORSION 4 3 1 6 -0.0013810 -0.0791267 - 71 TORSION 5 12 13 7 -3.0147598 -172.7330123 + 71 TORSION 5 12 13 7 -3.0147598 -172.7330122 72 TORSION 6 11 10 14 -3.1208737 -178.8128898 73 TORSION 6 7 13 12 1.3065343 74.8589013 74 TORSION 6 7 2 16 3.1308055 179.3819407 @@ -14083,7 +14084,7 @@ unset echo 77 TORSION 7 6 11 8 3.1272204 179.1765300 78 TORSION 7 2 4 18 -3.1404486 -179.9344496 79 TORSION 7 6 1 15 3.1379888 179.7935165 - 80 TORSION 7 13 12 9 0.1539921 8.8230982 + 80 TORSION 7 13 12 9 0.1539921 8.8230983 81 TORSION 8 11 10 14 0.0277912 1.5923162 82 TORSION 9 12 5 19 -2.1302327 -122.0533454 83 TORSION 9 12 5 21 2.0919521 119.8600286 @@ -14224,11 +14225,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 341.4 ( 5.7 MIN) - TOTAL WALL CLOCK TIME= 341.6 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 293.4 ( 4.9 MIN) + TOTAL WALL CLOCK TIME= 293.7 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 341.5 ( 5.7 MIN) - TOTAL WALL CLOCK TIME= 341.6 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 293.5 ( 4.9 MIN) + TOTAL WALL CLOCK TIME= 293.7 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -14249,20 +14250,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.3 + TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756954229 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 7.97 TOTAL CPU TIME = 349.4 ( 5.8 MIN) - TOTAL WALL CLOCK TIME= 349.6 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 6.67 TOTAL CPU TIME = 300.1 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 300.4 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 349.6 ( 5.8 MIN) - TOTAL WALL CLOCK TIME= 349.8 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.20 TOTAL CPU TIME = 300.3 ( 5.0 MIN) + TOTAL WALL CLOCK TIME= 300.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 353.0 ( 5.9 MIN) - TOTAL WALL CLOCK TIME= 353.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.20 TOTAL CPU TIME = 303.5 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 21 ENERGY= -644.6756954 @@ -14382,26 +14383,26 @@ unset echo ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 2.0836648687 -0.1997162610 0.3018433402 - CARBON 6.0 0.7851537602 2.0601900477 -0.6133613979 - CARBON 6.0 2.8144381823 0.9336554031 0.0037702445 - CARBON 6.0 2.1603403201 2.0673388270 -0.4586280844 - CARBON 6.0 -3.6166439636 0.9182470972 -0.1167515775 - CARBON 6.0 0.6961288029 -0.2295988084 0.1485379039 - CARBON 6.0 0.0602572103 0.9228135418 -0.3086071197 - OXYGEN 8.0 0.6310646504 -2.4919038051 0.8723590081 - OXYGEN 8.0 -1.9469105965 1.2076656243 1.6003425760 - OXYGEN 8.0 -1.3065730468 -1.5368760918 0.3397287581 - CARBON 6.0 0.0347102971 -1.5046923311 0.4873911903 - CARBON 6.0 -2.2446357143 1.0418843747 0.4444432519 - OXYGEN 8.0 -1.3066111404 0.9797223511 -0.5518325593 - HYDROGEN 1.0 -1.6778259669 -2.3799390666 0.5903567398 - HYDROGEN 1.0 2.5688011976 -1.0858401709 0.6562276663 - HYDROGEN 1.0 0.2589303369 2.9210619851 -0.9712036576 - HYDROGEN 1.0 3.8786953766 0.9340953512 0.1287480857 - HYDROGEN 1.0 2.7164120310 2.9529816749 -0.6960404732 - HYDROGEN 1.0 -3.7068516509 -0.0285753639 -0.6308240563 - HYDROGEN 1.0 -4.3419251449 0.9820258081 0.6780204906 - HYDROGEN 1.0 -3.7918502391 1.7045287549 -0.8392492834 + CARBON 6.0 0.7851537603 2.0601900477 -0.6133613980 + CARBON 6.0 2.8144381824 0.9336554031 0.0037702444 + CARBON 6.0 2.1603403202 2.0673388270 -0.4586280846 + CARBON 6.0 -3.6166439635 0.9182470969 -0.1167515774 + CARBON 6.0 0.6961288029 -0.2295988083 0.1485379039 + CARBON 6.0 0.0602572104 0.9228135420 -0.3086071196 + OXYGEN 8.0 0.6310646502 -2.4919038049 0.8723590085 + OXYGEN 8.0 -1.9469105965 1.2076656241 1.6003425761 + OXYGEN 8.0 -1.3065730470 -1.5368760918 0.3397287577 + CARBON 6.0 0.0347102969 -1.5046923310 0.4873911904 + CARBON 6.0 -2.2446357143 1.0418843745 0.4444432520 + OXYGEN 8.0 -1.3066111404 0.9797223513 -0.5518325592 + HYDROGEN 1.0 -1.6778259672 -2.3799390666 0.5903567395 + HYDROGEN 1.0 2.5688011975 -1.0858401710 0.6562276663 + HYDROGEN 1.0 0.2589303370 2.9210619851 -0.9712036576 + HYDROGEN 1.0 3.8786953767 0.9340953511 0.1287480854 + HYDROGEN 1.0 2.7164120313 2.9529816748 -0.6960404734 + HYDROGEN 1.0 -3.7068516508 -0.0285753642 -0.6308240562 + HYDROGEN 1.0 -4.3419251448 0.9820258078 0.6780204907 + HYDROGEN 1.0 -3.7918502391 1.7045287545 -0.8392492834 -------------------- @@ -14439,7 +14440,7 @@ unset echo 26 BEND 2 7 13 2.0302257 116.3233644 27 BEND 2 4 3 2.0958676 120.0843653 28 BEND 2 7 6 2.1099251 120.8898024 - 29 BEND 2 4 18 2.0884076 119.6569437 + 29 BEND 2 4 18 2.0884076 119.6569438 30 BEND 3 1 6 2.1172652 121.3103603 31 BEND 3 1 15 2.1070350 120.7242114 32 BEND 3 4 18 2.0989086 120.2586033 @@ -14468,12 +14469,12 @@ unset echo 55 TORSION 1 3 4 18 -3.1388335 -179.8419140 56 TORSION 1 6 7 2 0.0100710 0.5770233 57 TORSION 1 3 4 2 0.0046451 0.2661468 - 58 TORSION 1 6 11 10 -3.1411680 -179.9756692 + 58 TORSION 1 6 11 10 -3.1411680 -179.9756691 59 TORSION 1 6 11 8 -0.0071410 -0.4091518 60 TORSION 2 7 6 11 -3.1264837 -179.1343231 61 TORSION 2 4 3 17 -3.1380408 -179.7964963 62 TORSION 2 7 13 12 -1.8951270 -108.5827769 - 63 TORSION 3 1 6 7 -0.0064015 -0.3667764 + 63 TORSION 3 1 6 7 -0.0064015 -0.3667765 64 TORSION 3 4 2 16 -3.1381512 -179.8028166 65 TORSION 3 4 2 7 -0.0010169 -0.0582618 66 TORSION 3 1 6 11 3.1306461 179.3728081 @@ -14483,7 +14484,7 @@ unset echo 70 TORSION 4 3 1 6 -0.0008568 -0.0490911 71 TORSION 5 12 13 7 -3.0160366 -172.8061679 72 TORSION 6 11 10 14 -3.1214980 -178.8486617 - 73 TORSION 6 7 13 12 1.3052147 74.7832943 + 73 TORSION 6 7 13 12 1.3052147 74.7832942 74 TORSION 6 7 2 16 3.1307669 179.3797281 75 TORSION 6 1 3 17 -3.1413604 -179.9866937 76 TORSION 7 6 11 10 -0.0045181 -0.2588695 @@ -14491,10 +14492,10 @@ unset echo 78 TORSION 7 2 4 18 -3.1407349 -179.9508531 79 TORSION 7 6 1 15 3.1382813 179.8102720 80 TORSION 7 13 12 9 0.1538705 8.8161278 - 81 TORSION 8 11 10 14 0.0273785 1.5686705 - 82 TORSION 9 12 5 19 -2.1284085 -121.9488267 + 81 TORSION 8 11 10 14 0.0273785 1.5686706 + 82 TORSION 9 12 5 19 -2.1284085 -121.9488266 83 TORSION 9 12 5 21 2.0942884 119.9938855 - 84 TORSION 9 12 5 20 -0.0171013 -0.9798297 + 84 TORSION 9 12 5 20 -0.0171013 -0.9798296 85 TORSION 11 6 1 15 -0.0078565 -0.4501434 86 TORSION 11 6 7 13 -0.0462550 -2.6502173 87 TORSION 13 12 5 19 1.0431267 59.7667568 @@ -14631,11 +14632,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 353.0 ( 5.9 MIN) - TOTAL WALL CLOCK TIME= 353.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 303.5 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 353.1 ( 5.9 MIN) - TOTAL WALL CLOCK TIME= 353.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 303.6 ( 5.1 MIN) + TOTAL WALL CLOCK TIME= 303.8 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- RHF SCF CALCULATION @@ -14647,7 +14648,7 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756869957 -644.6756869957 0.000751306 0.000307331 0.000000000 0.000000000 26072926 590532 + 1 0 0 -644.6756869957 -644.6756869957 0.000751307 0.000307331 0.000000000 0.000000000 26072926 590532 2 1 0 -644.6756951926 -0.0000081969 0.000361472 0.000106941 0.000000000 0.000000000 22104318 784492 3 2 0 -644.6756962260 -0.0000010334 0.000077183 0.000021737 0.000000000 0.000000000 20987051 812349 4 3 0 -644.6756962524 -0.0000000264 0.000051795 0.000009551 0.000000000 0.000000000 19057043 859990 @@ -14657,20 +14658,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.3 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.8, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756962613 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.37 TOTAL CPU TIME = 362.5 ( 6.0 MIN) - TOTAL WALL CLOCK TIME= 362.6 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 7.86 TOTAL CPU TIME = 311.4 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 311.7 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 362.6 ( 6.0 MIN) - TOTAL WALL CLOCK TIME= 362.8 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 311.6 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 311.9 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 366.0 ( 6.1 MIN) - TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 314.8 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 315.0 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 22 ENERGY= -644.6756963 @@ -14789,27 +14790,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0834785331 -0.1994593155 0.3021127049 - CARBON 6.0 0.7853015819 2.0603212347 -0.6139204411 - CARBON 6.0 2.8144942897 0.9335201755 0.0030513588 - CARBON 6.0 2.1605762539 2.0671228776 -0.4598039680 - CARBON 6.0 -3.6165829528 0.9197321557 -0.1165469040 - CARBON 6.0 0.6959728351 -0.2292592605 0.1486881867 - CARBON 6.0 0.0602486307 0.9232285221 -0.3085650517 - OXYGEN 8.0 0.6304367490 -2.4904260558 0.8758434918 - OXYGEN 8.0 -1.9466160834 1.2045388962 1.6012680969 - OXYGEN 8.0 -1.3063409072 -1.5376929496 0.3360791512 - CARBON 6.0 0.0345005596 -1.5042402896 0.4876834574 - CARBON 6.0 -2.2445522345 1.0409438541 0.4450925431 - OXYGEN 8.0 -1.3066420342 0.9805577394 -0.5514610864 - HYDROGEN 1.0 -1.6775453893 -2.3808877587 0.5864519434 - HYDROGEN 1.0 2.5688057088 -1.0855565777 0.6563005179 - HYDROGEN 1.0 0.2592843935 2.9212830120 -0.9718381306 - HYDROGEN 1.0 3.8788178000 0.9336472321 0.1274454403 - HYDROGEN 1.0 2.7169188706 2.9524053019 -0.6979175937 - HYDROGEN 1.0 -3.7086152562 -0.0275896299 -0.6294330693 - HYDROGEN 1.0 -4.3422582357 0.9863851553 0.6776091210 - HYDROGEN 1.0 -3.7892073409 1.7052384659 -0.8404747478 + CARBON 6.0 2.0834785331 -0.1994593155 0.3021127048 + CARBON 6.0 0.7853015820 2.0603212349 -0.6139204410 + CARBON 6.0 2.8144942897 0.9335201754 0.0030513587 + CARBON 6.0 2.1605762539 2.0671228776 -0.4598039679 + CARBON 6.0 -3.6165829528 0.9197321554 -0.1165469040 + CARBON 6.0 0.6959728351 -0.2292592605 0.1486881866 + CARBON 6.0 0.0602486308 0.9232285222 -0.3085650516 + OXYGEN 8.0 0.6304367490 -2.4904260558 0.8758434916 + OXYGEN 8.0 -1.9466160834 1.2045388961 1.6012680968 + OXYGEN 8.0 -1.3063409074 -1.5376929493 0.3360791517 + CARBON 6.0 0.0345005595 -1.5042402895 0.4876834575 + CARBON 6.0 -2.2445522345 1.0409438540 0.4450925429 + OXYGEN 8.0 -1.3066420341 0.9805577395 -0.5514610865 + HYDROGEN 1.0 -1.6775453895 -2.3808877585 0.5864519441 + HYDROGEN 1.0 2.5688057087 -1.0855565778 0.6563005176 + HYDROGEN 1.0 0.2592843936 2.9212830122 -0.9718381304 + HYDROGEN 1.0 3.8788178001 0.9336472320 0.1274454401 + HYDROGEN 1.0 2.7169188707 2.9524053019 -0.6979175935 + HYDROGEN 1.0 -3.7086152559 -0.0275896299 -0.6294330699 + HYDROGEN 1.0 -4.3422582357 0.9863851543 0.6776091211 + HYDROGEN 1.0 -3.7892073413 1.7052384660 -0.8404747474 -------------------- @@ -14872,7 +14873,7 @@ unset echo 51 BEND 19 5 21 1.8808456 107.7645124 52 BEND 19 5 20 1.9245248 110.2671490 53 BEND 20 5 21 1.9183911 109.9157121 - 54 TORSION 1 6 7 13 3.0907568 177.0873212 + 54 TORSION 1 6 7 13 3.0907568 177.0873211 55 TORSION 1 3 4 18 -3.1388708 -179.8440471 56 TORSION 1 6 7 2 0.0106345 0.6093142 57 TORSION 1 3 4 2 0.0047228 0.2705951 @@ -14885,28 +14886,28 @@ unset echo 64 TORSION 3 4 2 16 -3.1384605 -179.8205395 65 TORSION 3 4 2 7 -0.0014365 -0.0823026 66 TORSION 3 1 6 11 3.1298535 179.3273988 - 67 TORSION 4 2 7 13 -3.0902990 -177.0610911 + 67 TORSION 4 2 7 13 -3.0902990 -177.0610910 68 TORSION 4 3 1 15 3.1369312 179.7329173 69 TORSION 4 2 7 6 -0.0064065 -0.3670647 70 TORSION 4 3 1 6 -0.0002557 -0.0146504 71 TORSION 5 12 13 7 -3.0170945 -172.8667808 - 72 TORSION 6 11 10 14 -3.1222092 -178.8894126 + 72 TORSION 6 11 10 14 -3.1222092 -178.8894125 73 TORSION 6 7 13 12 1.3031820 74.6668278 74 TORSION 6 7 2 16 3.1307496 179.3787397 75 TORSION 6 1 3 17 -3.1405544 -179.9405136 - 76 TORSION 7 6 11 10 -0.0010217 -0.0585366 + 76 TORSION 7 6 11 10 -0.0010217 -0.0585367 77 TORSION 7 6 11 8 3.1327695 179.4944716 78 TORSION 7 2 4 18 -3.1410401 -179.9683386 79 TORSION 7 6 1 15 3.1385674 179.8266650 80 TORSION 7 13 12 9 0.1537331 8.8082553 - 81 TORSION 8 11 10 14 0.0268941 1.5409162 - 82 TORSION 9 12 5 19 -2.1252806 -121.7696083 + 81 TORSION 8 11 10 14 0.0268941 1.5409163 + 82 TORSION 9 12 5 19 -2.1252806 -121.7696084 83 TORSION 9 12 5 21 2.0979703 120.2048410 - 84 TORSION 9 12 5 20 -0.0137474 -0.7876660 + 84 TORSION 9 12 5 20 -0.0137474 -0.7876661 85 TORSION 11 6 1 15 -0.0074497 -0.4268380 - 86 TORSION 11 6 7 13 -0.0459312 -2.6316645 - 87 TORSION 13 12 5 19 1.0472333 60.0020489 - 88 TORSION 13 12 5 21 -1.0127011 -58.0235017 + 86 TORSION 11 6 7 13 -0.0459312 -2.6316646 + 87 TORSION 13 12 5 19 1.0472333 60.0020488 + 88 TORSION 13 12 5 21 -1.0127011 -58.0235018 89 TORSION 13 12 5 20 -3.1244188 -179.0160088 90 TORSION 13 7 2 16 0.0468571 2.6847134 91 TORSION 15 1 3 17 -0.0033675 -0.1929460 @@ -15039,11 +15040,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 366.1 ( 6.1 MIN) - TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 314.8 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 315.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 366.1 ( 6.1 MIN) - TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 314.8 ( 5.2 MIN) + TOTAL WALL CLOCK TIME= 315.1 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -15066,20 +15067,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 10.6 SECONDS ( 1.5 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO FORM FOCK OPERATORS= 8.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756973466 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 10.71 TOTAL CPU TIME = 376.8 ( 6.3 MIN) - TOTAL WALL CLOCK TIME= 376.9 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 8.98 TOTAL CPU TIME = 323.8 ( 5.4 MIN) + TOTAL WALL CLOCK TIME= 324.1 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 377.0 ( 6.3 MIN) - TOTAL WALL CLOCK TIME= 377.1 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 324.0 ( 5.4 MIN) + TOTAL WALL CLOCK TIME= 324.3 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 380.4 ( 6.3 MIN) - TOTAL WALL CLOCK TIME= 380.5 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 327.2 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 327.5 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 23 ENERGY= -644.6756973 @@ -15198,27 +15199,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0830898264 -0.1991119390 0.3023670318 - CARBON 6.0 0.7856952613 2.0605603938 -0.6148733352 - CARBON 6.0 2.8146709037 0.9333326087 0.0019779437 - CARBON 6.0 2.1611944923 2.0667792471 -0.4615171903 - CARBON 6.0 -3.6163611806 0.9211133026 -0.1160857889 - CARBON 6.0 0.6957265733 -0.2286522075 0.1488717240 - CARBON 6.0 0.0602946082 0.9240831326 -0.3086558751 - OXYGEN 8.0 0.6290519328 -2.4881218500 0.8812401103 - OXYGEN 8.0 -1.9460372880 1.1994501261 1.6026648111 - OXYGEN 8.0 -1.3061550101 -1.5386055569 0.3305643869 - CARBON 6.0 0.0339661637 -1.5033815729 0.4881668379 - CARBON 6.0 -2.2443177902 1.0396429174 0.4460332418 - OXYGEN 8.0 -1.3066186805 0.9821690457 -0.5509493223 - HYDROGEN 1.0 -1.6774425887 -2.3818562741 0.5806930577 - HYDROGEN 1.0 2.5687361925 -1.0850531647 0.6564904215 - HYDROGEN 1.0 0.2602703947 2.9218219154 -0.9729284309 - HYDROGEN 1.0 3.8790645903 0.9326958805 0.1257616937 - HYDROGEN 1.0 2.7178206575 2.9516124504 -0.7006428379 - HYDROGEN 1.0 -3.7104405529 -0.0271566766 -0.6269218411 - HYDROGEN 1.0 -4.3425036450 0.9914411496 0.6773118551 - HYDROGEN 1.0 -3.7860410888 1.7052817883 -0.8420871837 + CARBON 6.0 2.0830898266 -0.1991119391 0.3023670316 + CARBON 6.0 0.7856952611 2.0605603937 -0.6148733348 + CARBON 6.0 2.8146709037 0.9333326089 0.0019779438 + CARBON 6.0 2.1611944921 2.0667792472 -0.4615171898 + CARBON 6.0 -3.6163611806 0.9211133020 -0.1160857889 + CARBON 6.0 0.6957265734 -0.2286522078 0.1488717240 + CARBON 6.0 0.0602946082 0.9240831324 -0.3086558750 + OXYGEN 8.0 0.6290519329 -2.4881218508 0.8812401092 + OXYGEN 8.0 -1.9460372880 1.1994501280 1.6026648107 + OXYGEN 8.0 -1.3061550101 -1.5386055568 0.3305643878 + CARBON 6.0 0.0339661639 -1.5033815733 0.4881668377 + CARBON 6.0 -2.2443177903 1.0396429180 0.4460332416 + OXYGEN 8.0 -1.3066186805 0.9821690451 -0.5509493223 + HYDROGEN 1.0 -1.6774425889 -2.3818562739 0.5806930587 + HYDROGEN 1.0 2.5687361928 -1.0850531648 0.6564904212 + HYDROGEN 1.0 0.2602703944 2.9218219153 -0.9729284303 + HYDROGEN 1.0 3.8790645903 0.9326958809 0.1257616940 + HYDROGEN 1.0 2.7178206571 2.9516124508 -0.7006428370 + HYDROGEN 1.0 -3.7104405521 -0.0271566771 -0.6269218414 + HYDROGEN 1.0 -4.3425036449 0.9914411479 0.6773118554 + HYDROGEN 1.0 -3.7860410899 1.7052817879 -0.8420871832 -------------------- @@ -15265,12 +15266,12 @@ unset echo 35 BEND 4 2 7 2.0950700 120.0386662 36 BEND 5 12 13 1.9315955 110.6722704 37 BEND 5 12 9 2.2162684 126.9828237 - 38 BEND 6 11 8 2.1584612 123.6707168 + 38 BEND 6 11 8 2.1584612 123.6707169 39 BEND 6 7 13 2.1417495 122.7132046 40 BEND 6 1 15 2.0596713 118.0104742 41 BEND 6 11 10 2.0273797 116.1603004 42 BEND 7 13 12 2.1510767 123.2476155 - 43 BEND 7 6 11 2.1963192 125.8398188 + 43 BEND 7 6 11 2.1963192 125.8398187 44 BEND 7 2 16 2.0690264 118.5464798 45 BEND 8 11 10 2.0973155 120.1673253 46 BEND 9 12 13 2.1348878 122.3200598 @@ -15278,45 +15279,45 @@ unset echo 48 BEND 12 5 19 1.9057201 109.1897171 49 BEND 12 5 21 1.9182015 109.9048506 50 BEND 12 5 20 1.9156474 109.7585119 - 51 BEND 19 5 21 1.8806912 107.7556680 + 51 BEND 19 5 21 1.8806912 107.7556681 52 BEND 19 5 20 1.9245185 110.2667873 53 BEND 20 5 21 1.9187396 109.9356787 54 TORSION 1 6 7 13 3.0914602 177.1276214 55 TORSION 1 3 4 18 -3.1388961 -179.8455003 56 TORSION 1 6 7 2 0.0113432 0.6499166 57 TORSION 1 3 4 2 0.0048406 0.2773454 - 58 TORSION 1 6 11 10 -3.1326092 -179.4852857 - 59 TORSION 1 6 11 8 0.0008004 0.0458568 + 58 TORSION 1 6 11 10 -3.1326092 -179.4852858 + 59 TORSION 1 6 11 8 0.0008004 0.0458567 60 TORSION 2 7 6 11 -3.1254817 -179.0769091 61 TORSION 2 4 3 17 -3.1382947 -179.8110402 - 62 TORSION 2 7 13 12 -1.9007093 -108.9026182 + 62 TORSION 2 7 13 12 -1.9007092 -108.9026181 63 TORSION 3 1 6 7 -0.0083978 -0.4811569 64 TORSION 3 4 2 16 -3.1389173 -179.8467156 65 TORSION 3 4 2 7 -0.0019199 -0.1100019 - 66 TORSION 3 1 6 11 3.1288941 179.2724277 + 66 TORSION 3 1 6 11 3.1288941 179.2724278 67 TORSION 4 2 7 13 -3.0902434 -177.0579030 68 TORSION 4 3 1 15 3.1362735 179.6952369 69 TORSION 4 2 7 6 -0.0063470 -0.3636541 70 TORSION 4 3 1 6 0.0004247 0.0243346 71 TORSION 5 12 13 7 -3.0178256 -172.9086688 - 72 TORSION 6 11 10 14 -3.1231602 -178.9439011 - 73 TORSION 6 7 13 12 1.2997291 74.4689901 + 72 TORSION 6 11 10 14 -3.1231602 -178.9439010 + 73 TORSION 6 7 13 12 1.2997291 74.4689902 74 TORSION 6 7 2 16 3.1307813 179.3805556 75 TORSION 6 1 3 17 -3.1396318 -179.8876497 - 76 TORSION 7 6 11 10 0.0043055 0.2466887 - 77 TORSION 7 6 11 8 3.1377151 179.7778312 + 76 TORSION 7 6 11 10 0.0043055 0.2466886 + 77 TORSION 7 6 11 8 3.1377151 179.7778311 78 TORSION 7 2 4 18 -3.1413813 -179.9878912 79 TORSION 7 6 1 15 3.1387906 179.8394536 80 TORSION 7 13 12 9 0.1533670 8.7872823 81 TORSION 8 11 10 14 0.0263096 1.5074266 - 82 TORSION 9 12 5 19 -2.1195984 -121.4440419 - 83 TORSION 9 12 5 21 2.1041378 120.5582178 + 82 TORSION 9 12 5 19 -2.1195984 -121.4440420 + 83 TORSION 9 12 5 21 2.1041378 120.5582177 84 TORSION 9 12 5 20 -0.0081075 -0.4645276 85 TORSION 11 6 1 15 -0.0071028 -0.4069617 - 86 TORSION 11 6 7 13 -0.0453647 -2.5992042 - 87 TORSION 13 12 5 19 1.0533089 60.3501517 - 88 TORSION 13 12 5 21 -1.0061402 -57.6475886 - 89 TORSION 13 12 5 20 -3.1183856 -178.6703340 + 86 TORSION 11 6 7 13 -0.0453647 -2.5992043 + 87 TORSION 13 12 5 19 1.0533088 60.3501516 + 88 TORSION 13 12 5 21 -1.0061402 -57.6475887 + 89 TORSION 13 12 5 20 -3.1183856 -178.6703341 90 TORSION 13 7 2 16 0.0468849 2.6863067 91 TORSION 15 1 3 17 -0.0037830 -0.2167474 92 TORSION 16 2 4 18 0.0048066 0.2753951 @@ -15347,7 +15348,7 @@ unset echo 18 HYDR 3.3668941 2.1294222 * 2.1392778 * 1.0723542 * 6.6773118 19 HYDR 5.8701057 4.9572114 6.6253403 6.2360263 1.0812124 * 20 HYDR 6.5457048 5.3954780 7.1892002 6.6896467 1.0778259 * - 21 HYDR 6.2756026 4.5911461 6.6990858 5.9703538 1.0820303 * + 21 HYDR 6.2756027 4.5911461 6.6990858 5.9703538 1.0820303 * 6 CARB 7 CARB 8 OXYG 9 OXYG 10 OXYG @@ -15423,7 +15424,7 @@ unset echo 21 HYDR - 1 CARB 6.2756026 + 1 CARB 6.2756027 2 CARB 4.5911461 3 CARB 6.6990858 4 CARB 5.9703538 @@ -15448,11 +15449,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 380.4 ( 6.3 MIN) - TOTAL WALL CLOCK TIME= 380.5 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 327.2 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 327.5 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 380.4 ( 6.3 MIN) - TOTAL WALL CLOCK TIME= 380.6 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 327.2 ( 5.5 MIN) + TOTAL WALL CLOCK TIME= 327.5 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -15464,8 +15465,8 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756580867 -644.6756580867 0.001609176 0.000697387 0.000000000 0.000000000 26075091 590522 - 2 1 0 -644.6756941132 -0.0000360266 0.000771395 0.000247102 0.000000000 0.000000000 22837970 764406 + 1 0 0 -644.6756580867 -644.6756580867 0.001609176 0.000697386 0.000000000 0.000000000 26075091 590522 + 2 1 0 -644.6756941133 -0.0000360266 0.000771395 0.000247102 0.000000000 0.000000000 22837970 764406 3 2 0 -644.6756986910 -0.0000045778 0.000162753 0.000049958 0.000000000 0.000000000 21851694 791032 4 3 0 -644.6756988088 -0.0000001177 0.000109739 0.000021068 0.000000000 0.000000000 19962077 839168 5 4 0 -644.6756988446 -0.0000000359 0.000034645 0.000008866 0.000000000 0.000000000 19621277 847191 @@ -15475,20 +15476,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6756988488 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 10.95 TOTAL CPU TIME = 391.4 ( 6.5 MIN) - TOTAL WALL CLOCK TIME= 391.5 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 9.18 TOTAL CPU TIME = 336.4 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 336.7 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.28 TOTAL CPU TIME = 391.7 ( 6.5 MIN) - TOTAL WALL CLOCK TIME= 391.8 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 336.6 ( 5.6 MIN) + TOTAL WALL CLOCK TIME= 336.9 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.54 TOTAL CPU TIME = 395.2 ( 6.6 MIN) - TOTAL WALL CLOCK TIME= 395.3 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 339.8 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 340.1 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 24 ENERGY= -644.6756988 @@ -15607,27 +15608,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0826030164 -0.1989072742 0.3023158204 - CARBON 6.0 0.7863831172 2.0609049025 -0.6159297774 - CARBON 6.0 2.8149917923 0.9329373878 0.0006973506 - CARBON 6.0 2.1621667650 2.0663145676 -0.4633043420 - CARBON 6.0 -3.6160673620 0.9217407120 -0.1154481333 - CARBON 6.0 0.6954292793 -0.2278813828 0.1489478608 - CARBON 6.0 0.0604214477 0.9252441436 -0.3088699476 - OXYGEN 8.0 0.6272164755 -2.4852345636 0.8875420908 - OXYGEN 8.0 -1.9454078782 1.1932633161 1.6042193777 - OXYGEN 8.0 -1.3060972038 -1.5392136605 0.3243559697 - CARBON 6.0 0.0331597452 -1.5021725727 0.4887917392 - CARBON 6.0 -2.2440136919 1.0383250220 0.4470035494 - OXYGEN 8.0 -1.3065338289 0.9844370330 -0.5504005300 - HYDROGEN 1.0 -1.6777060350 -2.3823626534 0.5745232857 - HYDROGEN 1.0 2.5683768460 -1.0847271691 0.6565761330 - HYDROGEN 1.0 0.2617584012 2.9226371442 -0.9740209196 - HYDROGEN 1.0 3.8794413130 0.9311994352 0.1239688121 - HYDROGEN 1.0 2.7190439928 2.9507260593 -0.7034058979 - HYDROGEN 1.0 -3.7117871164 -0.0278508419 -0.6236122166 - HYDROGEN 1.0 -4.3425347405 0.9955704682 0.6773328101 - HYDROGEN 1.0 -3.7835310467 1.7041407686 -0.8437802171 + CARBON 6.0 2.0826030162 -0.1989072743 0.3023158204 + CARBON 6.0 0.7863831174 2.0609049026 -0.6159297776 + CARBON 6.0 2.8149917924 0.9329373876 0.0006973504 + CARBON 6.0 2.1621667653 2.0663145674 -0.4633043423 + CARBON 6.0 -3.6160673619 0.9217407118 -0.1154481331 + CARBON 6.0 0.6954292791 -0.2278813826 0.1489478610 + CARBON 6.0 0.0604214477 0.9252441439 -0.3088699476 + OXYGEN 8.0 0.6272164752 -2.4852345629 0.8875420919 + OXYGEN 8.0 -1.9454078779 1.1932633150 1.6042193779 + OXYGEN 8.0 -1.3060972039 -1.5392136606 0.3243559685 + CARBON 6.0 0.0331597450 -1.5021725724 0.4887917393 + CARBON 6.0 -2.2440136918 1.0383250217 0.4470035495 + OXYGEN 8.0 -1.3065338289 0.9844370335 -0.5504005300 + HYDROGEN 1.0 -1.6777060350 -2.3823626535 0.5745232845 + HYDROGEN 1.0 2.5683768457 -1.0847271691 0.6565761331 + HYDROGEN 1.0 0.2617584017 2.9226371444 -0.9740209200 + HYDROGEN 1.0 3.8794413130 0.9311994347 0.1239688120 + HYDROGEN 1.0 2.7190439932 2.9507260589 -0.7034058985 + HYDROGEN 1.0 -3.7117871163 -0.0278508423 -0.6236122162 + HYDROGEN 1.0 -4.3425347405 0.9955704679 0.6773328103 + HYDROGEN 1.0 -3.7835310467 1.7041407683 -0.8437802169 -------------------- @@ -15694,8 +15695,8 @@ unset echo 55 TORSION 1 3 4 18 -3.1389320 -179.8475544 56 TORSION 1 6 7 2 0.0118962 0.6815999 57 TORSION 1 3 4 2 0.0049314 0.2825482 - 58 TORSION 1 6 11 10 -3.1265185 -179.1363174 - 59 TORSION 1 6 11 8 0.0063882 0.3660162 + 58 TORSION 1 6 11 10 -3.1265185 -179.1363173 + 59 TORSION 1 6 11 8 0.0063882 0.3660163 60 TORSION 2 7 6 11 -3.1251193 -179.0561454 61 TORSION 2 4 3 17 -3.1383938 -179.8167182 62 TORSION 2 7 13 12 -1.9048835 -109.1417829 @@ -15703,13 +15704,13 @@ unset echo 64 TORSION 3 4 2 16 -3.1394056 -179.8746926 65 TORSION 3 4 2 7 -0.0022795 -0.1306082 66 TORSION 3 1 6 11 3.1282372 179.2347901 - 67 TORSION 4 2 7 13 -3.0903631 -177.0647635 + 67 TORSION 4 2 7 13 -3.0903631 -177.0647634 68 TORSION 4 3 1 15 3.1359425 179.6762717 69 TORSION 4 2 7 6 -0.0063172 -0.3619512 70 TORSION 4 3 1 6 0.0009399 0.0538537 71 TORSION 5 12 13 7 -3.0175810 -172.8946540 72 TORSION 6 11 10 14 -3.1240138 -178.9928059 - 73 TORSION 6 7 13 12 1.2954121 74.2216489 + 73 TORSION 6 7 13 12 1.2954121 74.2216488 74 TORSION 6 7 2 16 3.1309337 179.3892896 75 TORSION 6 1 3 17 -3.1389282 -179.8473392 76 TORSION 7 6 11 10 0.0105831 0.6063666 @@ -15718,14 +15719,14 @@ unset echo 79 TORSION 7 6 1 15 3.1387900 179.8394200 80 TORSION 7 13 12 9 0.1528655 8.7585493 81 TORSION 8 11 10 14 0.0259401 1.4862587 - 82 TORSION 9 12 5 19 -2.1119610 -121.0064493 + 82 TORSION 9 12 5 19 -2.1119610 -121.0064492 83 TORSION 9 12 5 21 2.1119188 121.0040326 - 84 TORSION 9 12 5 20 -0.0009691 -0.0555241 + 84 TORSION 9 12 5 20 -0.0009691 -0.0555240 85 TORSION 11 6 1 15 -0.0069312 -0.3971300 86 TORSION 11 6 7 13 -0.0448552 -2.5700159 - 87 TORSION 13 12 5 19 1.0601619 60.7428006 + 87 TORSION 13 12 5 19 1.0601619 60.7428007 88 TORSION 13 12 5 21 -0.9991437 -57.2467175 - 89 TORSION 13 12 5 20 -3.1120316 -178.3062742 + 89 TORSION 13 12 5 20 -3.1120316 -178.3062741 90 TORSION 13 7 2 16 0.0468879 2.6864774 91 TORSION 15 1 3 17 -0.0039256 -0.2249213 92 TORSION 16 2 4 18 0.0044435 0.2545949 @@ -15857,11 +15858,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 395.2 ( 6.6 MIN) - TOTAL WALL CLOCK TIME= 395.4 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 339.8 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 340.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 395.3 ( 6.6 MIN) - TOTAL WALL CLOCK TIME= 395.4 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 339.9 ( 5.7 MIN) + TOTAL WALL CLOCK TIME= 340.1 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -15873,8 +15874,8 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756454321 -644.6756454321 0.001824189 0.000840746 0.000000000 0.000000000 26077394 590489 - 2 1 0 -644.6756941381 -0.0000487060 0.000941200 0.000304166 0.000000000 0.000000000 22986567 760324 + 1 0 0 -644.6756454321 -644.6756454321 0.001824189 0.000840747 0.000000000 0.000000000 26077394 590489 + 2 1 0 -644.6756941381 -0.0000487061 0.000941200 0.000304166 0.000000000 0.000000000 22986567 760324 3 2 0 -644.6757003286 -0.0000061905 0.000184792 0.000061254 0.000000000 0.000000000 22017747 786721 4 3 0 -644.6757004889 -0.0000001603 0.000122318 0.000025061 0.000000000 0.000000000 20148987 834849 5 4 0 -644.6757005383 -0.0000000495 0.000037575 0.000007406 0.000000000 0.000000000 19786509 843688 @@ -15884,20 +15885,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 + TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6757005434 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 11.02 TOTAL CPU TIME = 406.3 ( 6.8 MIN) - TOTAL WALL CLOCK TIME= 406.4 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 9.25 TOTAL CPU TIME = 349.1 ( 5.8 MIN) + TOTAL WALL CLOCK TIME= 349.4 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 406.5 ( 6.8 MIN) - TOTAL WALL CLOCK TIME= 406.6 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 349.3 ( 5.8 MIN) + TOTAL WALL CLOCK TIME= 349.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 409.9 ( 6.8 MIN) - TOTAL WALL CLOCK TIME= 410.0 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 3.21 TOTAL CPU TIME = 352.5 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 352.8 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 25 ENERGY= -644.6757005 @@ -16016,27 +16017,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0821692730 -0.1988694164 0.3016680540 - CARBON 6.0 0.7874207528 2.0614616828 -0.6169420534 - CARBON 6.0 2.8155184550 0.9323249133 -0.0009280274 - CARBON 6.0 2.1634748378 2.0658483400 -0.4650690064 - CARBON 6.0 -3.6156973178 0.9214638523 -0.1146256906 - CARBON 6.0 0.6951144422 -0.2269575222 0.1487926946 - CARBON 6.0 0.0606912319 0.9266828512 -0.3091740031 - OXYGEN 8.0 0.6247011871 -2.4818062822 0.8950011613 - OXYGEN 8.0 -1.9447915101 1.1859284624 1.6058963550 - OXYGEN 8.0 -1.3061651868 -1.5395321239 0.3173943474 - CARBON 6.0 0.0320480267 -1.5006045711 0.4896150485 - CARBON 6.0 -2.2436214576 1.0370396860 0.4479455590 - OXYGEN 8.0 -1.3063325613 0.9874425525 -0.5497939501 - HYDROGEN 1.0 -1.6783985956 -2.3822550478 0.5680939991 - HYDROGEN 1.0 2.5676802923 -1.0847008072 0.6562529558 - HYDROGEN 1.0 0.2635908674 2.9237827015 -0.9747831300 - HYDROGEN 1.0 3.8800250923 0.9293015891 0.1218248756 - HYDROGEN 1.0 2.7206057524 2.9498967518 -0.7059316275 - HYDROGEN 1.0 -3.7126345013 -0.0299553197 -0.6192431584 - HYDROGEN 1.0 -4.3422855155 0.9987185744 0.6777365062 - HYDROGEN 1.0 -3.7818390282 1.7014632109 -0.8457188595 + CARBON 6.0 2.0821692728 -0.1988694161 0.3016680545 + CARBON 6.0 0.7874207532 2.0614616830 -0.6169420545 + CARBON 6.0 2.8155184552 0.9323249132 -0.0009280281 + CARBON 6.0 2.1634748383 2.0658483396 -0.4650690080 + CARBON 6.0 -3.6156973176 0.9214638537 -0.1146256906 + CARBON 6.0 0.6951144420 -0.2269575215 0.1487926951 + CARBON 6.0 0.0606912320 0.9266828519 -0.3091740032 + OXYGEN 8.0 0.6247011862 -2.4818062806 0.8950011644 + OXYGEN 8.0 -1.9447915100 1.1859284579 1.6058963560 + OXYGEN 8.0 -1.3061651867 -1.5395321243 0.3173943444 + CARBON 6.0 0.0320480263 -1.5006045704 0.4896150491 + CARBON 6.0 -2.2436214574 1.0370396849 0.4479455596 + OXYGEN 8.0 -1.3063325612 0.9874425539 -0.5497939497 + HYDROGEN 1.0 -1.6783985954 -2.3822550484 0.5680939954 + HYDROGEN 1.0 2.5676802920 -1.0847008067 0.6562529566 + HYDROGEN 1.0 0.2635908681 2.9237827016 -0.9747831317 + HYDROGEN 1.0 3.8800250925 0.9293015885 0.1218248747 + HYDROGEN 1.0 2.7206057532 2.9498967509 -0.7059316302 + HYDROGEN 1.0 -3.7126345024 -0.0299553181 -0.6192431585 + HYDROGEN 1.0 -4.3422855157 0.9987185769 0.6777365059 + HYDROGEN 1.0 -3.7818390262 1.7014632125 -0.8457188595 -------------------- @@ -16069,12 +16070,12 @@ unset echo 21 STRETCH 12 13 2.5886173 1.3698374 22 BEND 1 3 17 2.0942585 119.9921705 23 BEND 1 3 4 2.0859286 119.5149026 - 24 BEND 1 6 11 2.0248031 116.0126748 + 24 BEND 1 6 11 2.0248031 116.0126747 25 BEND 1 6 7 2.0619271 118.1397220 26 BEND 2 7 13 2.0295638 116.2854422 27 BEND 2 4 3 2.0957480 120.0775128 28 BEND 2 7 6 2.1098251 120.8840727 - 29 BEND 2 4 18 2.0879086 119.6283485 + 29 BEND 2 4 18 2.0879086 119.6283484 30 BEND 3 1 6 2.1176039 121.3297648 31 BEND 3 1 15 2.1051286 120.6149857 32 BEND 3 4 18 2.0995264 120.2940001 @@ -16098,46 +16099,46 @@ unset echo 50 BEND 12 5 20 1.9158270 109.7688042 51 BEND 19 5 21 1.8809765 107.7720172 52 BEND 19 5 20 1.9237827 110.2246282 - 53 BEND 20 5 21 1.9193898 109.9729355 + 53 BEND 20 5 21 1.9193898 109.9729356 54 TORSION 1 6 7 13 3.0927225 177.1999470 55 TORSION 1 3 4 18 -3.1390308 -179.8532165 56 TORSION 1 6 7 2 0.0121367 0.6953842 57 TORSION 1 3 4 2 0.0049345 0.2827281 - 58 TORSION 1 6 11 10 -3.1192901 -178.7221578 - 59 TORSION 1 6 11 8 0.0129362 0.7411871 + 58 TORSION 1 6 11 10 -3.1192901 -178.7221576 + 59 TORSION 1 6 11 8 0.0129362 0.7411873 60 TORSION 2 7 6 11 -3.1252607 -179.0642471 61 TORSION 2 4 3 17 -3.1384888 -179.8221611 - 62 TORSION 2 7 13 12 -1.9097255 -109.4192113 + 62 TORSION 2 7 13 12 -1.9097255 -109.4192115 63 TORSION 3 1 6 7 -0.0096375 -0.5521857 64 TORSION 3 4 2 16 -3.1398951 -179.9027382 65 TORSION 3 4 2 7 -0.0024477 -0.1402441 66 TORSION 3 1 6 11 3.1281713 179.2310134 67 TORSION 4 2 7 13 -3.0906414 -177.0807055 - 68 TORSION 4 3 1 15 3.1361389 179.6875249 + 68 TORSION 4 3 1 15 3.1361389 179.6875248 69 TORSION 4 2 7 6 -0.0062743 -0.3594923 70 TORSION 4 3 1 6 0.0012322 0.0706011 71 TORSION 5 12 13 7 -3.0161088 -172.8103062 72 TORSION 6 11 10 14 -3.1246202 -179.0275505 - 73 TORSION 6 7 13 12 1.2902588 73.9263811 + 73 TORSION 6 7 13 12 1.2902588 73.9263809 74 TORSION 6 7 2 16 3.1312875 179.4095565 75 TORSION 6 1 3 17 -3.1385391 -179.8250427 - 76 TORSION 7 6 11 10 0.0181862 1.0419928 - 77 TORSION 7 6 11 8 -3.1327728 -179.4946622 + 76 TORSION 7 6 11 10 0.0181862 1.0419930 + 77 TORSION 7 6 11 8 -3.1327728 -179.4946621 78 TORSION 7 2 4 18 3.1415018 179.9947931 79 TORSION 7 6 1 15 3.1384753 179.8213865 - 80 TORSION 7 13 12 9 0.1522559 8.7236178 + 80 TORSION 7 13 12 9 0.1522559 8.7236177 81 TORSION 8 11 10 14 0.0259883 1.4890198 - 82 TORSION 9 12 5 19 -2.1019364 -120.4320844 - 83 TORSION 9 12 5 21 2.1216921 121.5640055 - 84 TORSION 9 12 5 20 0.0080105 0.4589656 + 82 TORSION 9 12 5 19 -2.1019364 -120.4320842 + 83 TORSION 9 12 5 21 2.1216922 121.5640057 + 84 TORSION 9 12 5 20 0.0080105 0.4589657 85 TORSION 11 6 1 15 -0.0069013 -0.3954144 - 86 TORSION 11 6 7 13 -0.0446749 -2.5596844 - 87 TORSION 13 12 5 19 1.0679835 61.1909444 - 88 TORSION 13 12 5 21 -0.9915733 -56.8129657 - 89 TORSION 13 12 5 20 -3.1052550 -177.9180057 + 86 TORSION 11 6 7 13 -0.0446749 -2.5596843 + 87 TORSION 13 12 5 19 1.0679835 61.1909446 + 88 TORSION 13 12 5 21 -0.9915733 -56.8129655 + 89 TORSION 13 12 5 20 -3.1052550 -177.9180055 90 TORSION 13 7 2 16 0.0469204 2.6883433 91 TORSION 15 1 3 17 -0.0036324 -0.2081190 - 92 TORSION 16 2 4 18 0.0040544 0.2322990 + 92 TORSION 16 2 4 18 0.0040544 0.2322989 93 TORSION 17 3 4 18 0.0007312 0.0418943 INTERNUCLEAR DISTANCES (ANGS.) @@ -16150,7 +16151,7 @@ unset echo 3 CARB 1.3816534 * 2.4015835 * 0.0000000 1.3876106 * 6.4322299 4 CARB 2.3923718 * 1.3844167 * 1.3876106 * 0.0000000 5.9018012 5 CARB 5.8218666 4.5759551 6.4322299 5.9018012 0.0000000 - 6 CARB 1.3957367 * 2.4148981 * 2.4212528 * 2.7910333 * 4.4689326 + 6 CARB 1.3957367 * 2.4148981 * 2.4212528 * 2.7910334 * 4.4689326 7 CARB 2.3929834 * 1.3822373 * 2.7720246 * 2.3966018 * 3.6815362 8 OXYG 2.7727348 * 4.7910055 4.1543545 4.9898675 5.5301513 9 OXYG 4.4536603 3.6294012 5.0305815 4.6841231 2.4128953 * @@ -16172,7 +16173,7 @@ unset echo 1 CARB 1.3957367 * 2.3929834 * 2.7727348 * 4.4536603 3.6439586 2 CARB 2.4148981 * 1.3822373 * 4.7910055 3.6294012 4.2688691 3 CARB 2.4212528 * 2.7720246 * 4.1543545 5.0305815 4.8166049 - 4 CARB 2.7910333 * 2.3966018 * 4.9898675 4.6841231 5.0645256 + 4 CARB 2.7910334 * 2.3966018 * 4.9898675 4.6841231 5.0645256 5 CARB 4.4689326 3.6815362 5.5301513 2.4128953 * 3.4025110 6 CARB 0.0000000 1.3939557 * 2.3761583 * 3.3299401 2.3992496 * 7 CARB 1.3939557 * 0.0000000 3.6586805 2.7850788 * 2.8884426 * @@ -16208,12 +16209,12 @@ unset echo 13 OXYG 3.0103176 1.3698374 * 0.0000000 3.5697295 4.5559086 14 HYDR 1.9259009 * 3.4677787 3.5697295 0.0000000 4.4407888 15 HYDR 2.5749126 * 5.2624898 4.5559086 4.4407888 0.0000000 - 16 HYDR 4.6661844 3.4452968 2.5287721 * 5.8571178 4.9027591 + 16 HYDR 4.6661844 3.4452968 2.5287721 * 5.8571179 4.9027591 17 HYDR 4.5658122 6.1332707 5.2299864 6.4854944 2.4625328 * 18 HYDR 5.3352260 5.4437126 4.4823920 7.0289561 4.2610926 19 HYDR 4.1731311 2.1060317 * 2.6134672 * 3.3288435 6.4947465 20 HYDR 5.0415077 2.1115547 * 3.2747471 4.3057285 7.2172519 - 21 HYDR 5.1557821 2.1168702 * 2.5933626 * 4.8062546 7.0947181 + 21 HYDR 5.1557821 2.1168702 * 2.5933625 * 4.8062546 7.0947181 16 HYDR 17 HYDR 18 HYDR 19 HYDR 20 HYDR @@ -16230,14 +16231,14 @@ unset echo 11 CARB 4.6661844 4.5658122 5.3352260 4.1731311 5.0415077 12 CARB 3.4452968 6.1332707 5.4437126 2.1060317 * 2.1115547 * 13 OXYG 2.5287721 * 5.2299864 4.4823920 2.6134672 * 3.2747471 - 14 HYDR 5.8571178 6.4854944 7.0289561 3.3288435 4.3057285 + 14 HYDR 5.8571179 6.4854944 7.0289561 3.3288435 4.3057285 15 HYDR 4.9027591 2.4625328 * 4.2610926 6.4947465 7.2172519 16 HYDR 0.0000000 4.2730669 2.4718182 * 4.9660190 5.2584019 - 17 HYDR 4.2730669 0.0000000 2.4722942 * 7.6888123 8.2413742 + 17 HYDR 4.2730669 0.0000000 2.4722942 * 7.6888124 8.2413742 18 HYDR 2.4718182 * 2.4722942 * 0.0000000 7.0903888 7.4569476 - 19 HYDR 4.9660190 7.6888123 7.0903888 0.0000000 1.7710976 * + 19 HYDR 4.9660190 7.6888124 7.0903888 0.0000000 1.7710976 * 20 HYDR 5.2584019 8.2413742 7.4569476 1.7710976 * 0.0000000 - 21 HYDR 4.2280286 7.7612200 6.6226819 1.7475385 * 1.7688602 * + 21 HYDR 4.2280286 7.7612200 6.6226818 1.7475385 * 1.7688602 * 21 HYDR @@ -16253,12 +16254,12 @@ unset echo 10 OXYG 4.2409721 11 CARB 5.1557821 12 CARB 2.1168702 * - 13 OXYG 2.5933626 * + 13 OXYG 2.5933625 * 14 HYDR 4.8062546 15 HYDR 7.0947181 16 HYDR 4.2280286 17 HYDR 7.7612200 - 18 HYDR 6.6226819 + 18 HYDR 6.6226818 19 HYDR 1.7475385 * 20 HYDR 1.7688602 * 21 HYDR 0.0000000 @@ -16266,11 +16267,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 409.9 ( 6.8 MIN) - TOTAL WALL CLOCK TIME= 410.0 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 352.5 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 352.8 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 409.9 ( 6.8 MIN) - TOTAL WALL CLOCK TIME= 410.0 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 352.5 ( 5.9 MIN) + TOTAL WALL CLOCK TIME= 352.8 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -16282,9 +16283,9 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756271319 -644.6756271319 0.002222549 0.001013229 0.000000000 0.000000000 26080949 590421 - 2 1 0 -644.6756938200 -0.0000666881 0.001157186 0.000368519 0.000000000 0.000000000 23132477 755986 - 3 2 0 -644.6757022599 -0.0000084398 0.000210708 0.000073652 0.000000000 0.000000000 22171255 782473 + 1 0 0 -644.6756271319 -644.6756271319 0.002222550 0.001013230 0.000000000 0.000000000 26080949 590421 + 2 1 0 -644.6756938200 -0.0000666882 0.001157187 0.000368519 0.000000000 0.000000000 23132477 755986 + 3 2 0 -644.6757022599 -0.0000084399 0.000210708 0.000073652 0.000000000 0.000000000 22171255 782473 4 3 0 -644.6757024756 -0.0000002157 0.000136431 0.000029438 0.000000000 0.000000000 20321615 830955 5 4 0 -644.6757025418 -0.0000000661 0.000040528 0.000008286 0.000000000 0.000000000 19914331 840986 6 5 0 -644.6757025464 -0.0000000047 0.000023955 0.000005096 0.000000000 0.000000000 18283083 875065 @@ -16293,20 +16294,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 11.4 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 9.3 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6757025479 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 11.45 TOTAL CPU TIME = 421.4 ( 7.0 MIN) - TOTAL WALL CLOCK TIME= 421.5 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 9.34 TOTAL CPU TIME = 361.9 ( 6.0 MIN) + TOTAL WALL CLOCK TIME= 362.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 421.6 ( 7.0 MIN) - TOTAL WALL CLOCK TIME= 421.7 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 362.1 ( 6.0 MIN) + TOTAL WALL CLOCK TIME= 362.4 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 425.0 ( 7.1 MIN) - TOTAL WALL CLOCK TIME= 425.1 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 3.18 TOTAL CPU TIME = 365.2 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 365.5 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 26 ENERGY= -644.6757025 @@ -16398,7 +16399,7 @@ unset echo 51 SYM.CRD. -0.3532266 0.0001367 52 SYM.CRD. 0.3683827 0.0000545 53 SYM.CRD. 0.5685752 -0.0000168 - 54 SYM.CRD. -0.2648642 -0.0001119 + 54 SYM.CRD. -0.2648643 -0.0001119 55 SYM.CRD. -0.0277374 0.0000761 56 SYM.CRD. 0.1439159 -0.0000185 57 SYM.CRD. 0.2395562 0.0000849 @@ -16425,27 +16426,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0819815227 -0.1991331520 0.3004714068 - CARBON 6.0 0.7884613982 2.0620573183 -0.6174725623 - CARBON 6.0 2.8160475709 0.9315379677 -0.0024040832 - CARBON 6.0 2.1646010945 2.0655098408 -0.4661397579 - CARBON 6.0 -3.6154386776 0.9205679920 -0.1139251220 - CARBON 6.0 0.6948500792 -0.2262159335 0.1483727055 - CARBON 6.0 0.0609929488 0.9278304400 -0.3094436540 - OXYGEN 8.0 0.6225620779 -2.4787575121 0.9013128110 - OXYGEN 8.0 -1.9444620523 1.1798351174 1.6071489256 - OXYGEN 8.0 -1.3062866331 -1.5395199427 0.3118617860 - CARBON 6.0 0.0310537749 -1.4991780395 0.4903984865 - CARBON 6.0 -2.2433242578 1.0362399107 0.4485345900 - OXYGEN 8.0 -1.3061156370 0.9901955355 -0.5493162198 - HYDROGEN 1.0 -1.6792295973 -2.3816273467 0.5635825077 - HYDROGEN 1.0 2.5667447717 -1.0852082233 0.6554903773 - HYDROGEN 1.0 0.2649827544 2.9248247861 -0.9747551395 - HYDROGEN 1.0 3.8805988776 0.9276358821 0.1199326636 - HYDROGEN 1.0 2.7220289238 2.9493325239 -0.7071453369 - HYDROGEN 1.0 -3.7129484265 -0.0326421523 -0.6151484113 - HYDROGEN 1.0 -4.3419015316 1.0003151323 0.6783303599 - HYDROGEN 1.0 -3.7814164274 1.6982141660 -0.8474638049 + CARBON 6.0 2.0819815227 -0.1991331519 0.3004714075 + CARBON 6.0 0.7884613980 2.0620573181 -0.6174725624 + CARBON 6.0 2.8160475707 0.9315379678 -0.0024040828 + CARBON 6.0 2.1646010942 2.0655098408 -0.4661397580 + CARBON 6.0 -3.6154386776 0.9205679922 -0.1139251220 + CARBON 6.0 0.6948500792 -0.2262159335 0.1483727059 + CARBON 6.0 0.0609929487 0.9278304398 -0.3094436539 + OXYGEN 8.0 0.6225620783 -2.4787575125 0.9013128098 + OXYGEN 8.0 -1.9444620522 1.1798351187 1.6071489254 + OXYGEN 8.0 -1.3062866331 -1.5395199426 0.3118617865 + CARBON 6.0 0.0310537751 -1.4991780396 0.4903984862 + CARBON 6.0 -2.2433242578 1.0362399106 0.4485345901 + OXYGEN 8.0 -1.3061156370 0.9901955347 -0.5493162198 + HYDROGEN 1.0 -1.6792295971 -2.3816273468 0.5635825076 + HYDROGEN 1.0 2.5667447719 -1.0852082231 0.6554903779 + HYDROGEN 1.0 0.2649827541 2.9248247857 -0.9747551401 + HYDROGEN 1.0 3.8805988774 0.9276358824 0.1199326641 + HYDROGEN 1.0 2.7220289236 2.9493325237 -0.7071453373 + HYDROGEN 1.0 -3.7129484265 -0.0326421514 -0.6151484126 + HYDROGEN 1.0 -4.3419015317 1.0003151316 0.6783303599 + HYDROGEN 1.0 -3.7814164274 1.6982141671 -0.8474638040 -------------------- @@ -16477,7 +16478,7 @@ unset echo 20 STRETCH 10 11 2.5507676 1.3498082 21 STRETCH 12 13 2.5884323 1.3697395 22 BEND 1 3 17 2.0941716 119.9871926 - 23 BEND 1 3 4 2.0858784 119.5120261 + 23 BEND 1 3 4 2.0858784 119.5120262 24 BEND 1 6 11 2.0247248 116.0081840 25 BEND 1 6 7 2.0619465 118.1408312 26 BEND 2 7 13 2.0292388 116.2668177 @@ -16485,8 +16486,8 @@ unset echo 28 BEND 2 7 6 2.1097185 120.8779633 29 BEND 2 4 18 2.0876959 119.6161661 30 BEND 3 1 6 2.1176660 121.3333245 - 31 BEND 3 1 15 2.1053104 120.6253983 - 32 BEND 3 4 18 2.0997404 120.3062641 + 31 BEND 3 1 15 2.1053104 120.6253982 + 32 BEND 3 4 18 2.0997404 120.3062640 33 BEND 4 3 17 2.1031340 120.5007044 34 BEND 4 2 16 2.1182643 121.3676034 35 BEND 4 2 7 2.0953556 120.0550315 @@ -16513,10 +16514,10 @@ unset echo 56 TORSION 1 6 7 2 0.0118678 0.6799759 57 TORSION 1 3 4 2 0.0048137 0.2758060 58 TORSION 1 6 11 10 -3.1130826 -178.3664965 - 59 TORSION 1 6 11 8 0.0184398 1.0565248 + 59 TORSION 1 6 11 8 0.0184398 1.0565247 60 TORSION 2 7 6 11 -3.1260534 -179.1096648 61 TORSION 2 4 3 17 -3.1385385 -179.8250072 - 62 TORSION 2 7 13 12 -1.9135655 -109.6392244 + 62 TORSION 2 7 13 12 -1.9135655 -109.6392243 63 TORSION 3 1 6 7 -0.0093697 -0.5368448 64 TORSION 3 4 2 16 -3.1401832 -179.9192451 65 TORSION 3 4 2 7 -0.0023278 -0.1333710 @@ -16525,27 +16526,27 @@ unset echo 68 TORSION 4 3 1 15 3.1369565 179.7343702 69 TORSION 4 2 7 6 -0.0061952 -0.3549574 70 TORSION 4 3 1 6 0.0011556 0.0662084 - 71 TORSION 5 12 13 7 -3.0139374 -172.6858944 + 71 TORSION 5 12 13 7 -3.0139374 -172.6858945 72 TORSION 6 11 10 14 -3.1246925 -179.0316930 73 TORSION 6 7 13 12 1.2860067 73.6827589 74 TORSION 6 7 2 16 3.1317638 179.4368490 75 TORSION 6 1 3 17 -3.1386867 -179.8335038 76 TORSION 7 6 11 10 0.0249078 1.4271094 - 77 TORSION 7 6 11 8 -3.1267551 -179.1498693 + 77 TORSION 7 6 11 8 -3.1267551 -179.1498694 78 TORSION 7 2 4 18 -3.1415266 -179.9962180 - 79 TORSION 7 6 1 15 3.1378696 179.7866845 + 79 TORSION 7 6 1 15 3.1378696 179.7866846 80 TORSION 7 13 12 9 0.1517366 8.6938663 81 TORSION 8 11 10 14 0.0265943 1.5237422 - 82 TORSION 9 12 5 19 -2.0926366 -119.8992460 - 83 TORSION 9 12 5 21 2.1304752 122.0672359 - 84 TORSION 9 12 5 20 0.0160760 0.9210853 - 85 TORSION 11 6 1 15 -0.0070343 -0.4030337 + 82 TORSION 9 12 5 19 -2.0926366 -119.8992461 + 83 TORSION 9 12 5 21 2.1304752 122.0672357 + 84 TORSION 9 12 5 20 0.0160760 0.9210852 + 85 TORSION 11 6 1 15 -0.0070343 -0.4030338 86 TORSION 11 6 7 13 -0.0450429 -2.5807690 - 87 TORSION 13 12 5 19 1.0744313 61.5603803 - 88 TORSION 13 12 5 21 -0.9856422 -56.4731378 + 87 TORSION 13 12 5 19 1.0744313 61.5603802 + 88 TORSION 13 12 5 21 -0.9856422 -56.4731379 89 TORSION 13 12 5 20 -3.1000414 -177.6192884 90 TORSION 13 7 2 16 0.0469728 2.6913414 - 91 TORSION 15 1 3 17 -0.0028858 -0.1653420 + 91 TORSION 15 1 3 17 -0.0028858 -0.1653421 92 TORSION 16 2 4 18 0.0038032 0.2179079 93 TORSION 17 3 4 18 0.0006438 0.0368843 @@ -16675,11 +16676,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 425.0 ( 7.1 MIN) - TOTAL WALL CLOCK TIME= 425.1 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 365.3 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 365.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 425.0 ( 7.1 MIN) - TOTAL WALL CLOCK TIME= 425.1 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 365.3 ( 6.1 MIN) + TOTAL WALL CLOCK TIME= 365.6 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -16691,9 +16692,9 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756508645 -644.6756508645 0.001931988 0.000876399 0.000000000 0.000000000 26084776 590337 - 2 1 0 -644.6756981179 -0.0000472534 0.001002113 0.000317118 0.000000000 0.000000000 22982347 760083 - 3 2 0 -644.6757040622 -0.0000059443 0.000170747 0.000062928 0.000000000 0.000000000 21986859 787046 + 1 0 0 -644.6756508646 -644.6756508646 0.001931986 0.000876398 0.000000000 0.000000000 26084776 590337 + 2 1 0 -644.6756981179 -0.0000472534 0.001002112 0.000317117 0.000000000 0.000000000 22982347 760083 + 3 2 0 -644.6757040622 -0.0000059442 0.000170747 0.000062928 0.000000000 0.000000000 21986859 787046 4 3 0 -644.6757042113 -0.0000001491 0.000109948 0.000025013 0.000000000 0.000000000 20102425 835655 5 4 0 -644.6757042555 -0.0000000442 0.000036079 0.000006875 0.000000000 0.000000000 19656431 846715 6 5 0 -644.6757042591 -0.0000000036 0.000019465 0.000002776 0.000000000 0.000000000 18163372 877936 @@ -16702,20 +16703,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 9.1 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6757042599 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 11.00 TOTAL CPU TIME = 436.0 ( 7.3 MIN) - TOTAL WALL CLOCK TIME= 436.1 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 9.23 TOTAL CPU TIME = 374.5 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 374.8 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 436.2 ( 7.3 MIN) - TOTAL WALL CLOCK TIME= 436.3 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 374.7 ( 6.2 MIN) + TOTAL WALL CLOCK TIME= 375.0 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.40 TOTAL CPU TIME = 439.6 ( 7.3 MIN) - TOTAL WALL CLOCK TIME= 439.7 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 3.20 TOTAL CPU TIME = 377.9 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 378.2 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 27 ENERGY= -644.6757043 @@ -16834,27 +16835,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0821280743 -0.1994255722 0.2993737680 - CARBON 6.0 0.7889949285 2.0624422973 -0.6174401094 - CARBON 6.0 2.8163223823 0.9310691679 -0.0031428546 - CARBON 6.0 2.1649981103 2.0655200222 -0.4662651355 - CARBON 6.0 -3.6153611545 0.9199151406 -0.1136230121 - CARBON 6.0 0.6947502739 -0.2259510505 0.1479386773 - CARBON 6.0 0.0611951899 0.9281897998 -0.3095744364 - OXYGEN 8.0 0.6215554235 -2.4774231355 0.9042089007 - OXYGEN 8.0 -1.9444412791 1.1773077082 1.6075920455 - OXYGEN 8.0 -1.3063559306 -1.5394655350 0.3096072656 - CARBON 6.0 0.0306089891 -1.4985385313 0.4908282720 - CARBON 6.0 -2.2432037094 1.0360872512 0.4486545316 - OXYGEN 8.0 -1.3059735551 0.9914690626 -0.5491351218 - HYDROGEN 1.0 -1.6797065215 -2.3810547423 0.5622948867 - HYDROGEN 1.0 2.5661418364 -1.0857596125 0.6547619634 - HYDROGEN 1.0 0.2652719566 2.9252790668 -0.9742009236 - HYDROGEN 1.0 3.8808951841 0.9271570410 0.1190238584 - HYDROGEN 1.0 2.7226837122 2.9492918331 -0.7068624306 - HYDROGEN 1.0 -3.7129958415 -0.0342967517 -0.6129704338 - HYDROGEN 1.0 -4.3416319943 1.0007770297 0.6787112277 - HYDROGEN 1.0 -3.7816865312 1.6962123300 -0.8484692015 + CARBON 6.0 2.0821280743 -0.1994255723 0.2993737677 + CARBON 6.0 0.7889949287 2.0624422974 -0.6174401093 + CARBON 6.0 2.8163223824 0.9310691677 -0.0031428549 + CARBON 6.0 2.1649981104 2.0655200222 -0.4662651356 + CARBON 6.0 -3.6153611545 0.9199151404 -0.1136230120 + CARBON 6.0 0.6947502738 -0.2259510504 0.1479386773 + CARBON 6.0 0.0611951900 0.9281898000 -0.3095744364 + OXYGEN 8.0 0.6215554232 -2.4774231351 0.9042089013 + OXYGEN 8.0 -1.9444412791 1.1773077077 1.6075920456 + OXYGEN 8.0 -1.3063559307 -1.5394655351 0.3096072652 + CARBON 6.0 0.0306089890 -1.4985385311 0.4908282721 + CARBON 6.0 -2.2432037093 1.0360872511 0.4486545316 + OXYGEN 8.0 -1.3059735551 0.9914690629 -0.5491351217 + HYDROGEN 1.0 -1.6797065216 -2.3810547423 0.5622948865 + HYDROGEN 1.0 2.5661418362 -1.0857596127 0.6547619631 + HYDROGEN 1.0 0.2652719567 2.9252790670 -0.9742009234 + HYDROGEN 1.0 3.8808951841 0.9271570408 0.1190238581 + HYDROGEN 1.0 2.7226837124 2.9492918331 -0.7068624306 + HYDROGEN 1.0 -3.7129958412 -0.0342967517 -0.6129704342 + HYDROGEN 1.0 -4.3416319942 1.0007770289 0.6787112278 + HYDROGEN 1.0 -3.7816865315 1.6962123300 -0.8484692011 -------------------- @@ -16889,7 +16890,7 @@ unset echo 23 BEND 1 3 4 2.0858864 119.5124895 24 BEND 1 6 11 2.0246676 116.0049094 25 BEND 1 6 7 2.0619616 118.1416984 - 26 BEND 2 7 13 2.0289294 116.2490889 + 26 BEND 2 7 13 2.0289294 116.2490888 27 BEND 2 4 3 2.0957572 120.0780405 28 BEND 2 7 6 2.1097047 120.8771753 29 BEND 2 4 18 2.0877953 119.6218572 @@ -16900,14 +16901,14 @@ unset echo 34 BEND 4 2 16 2.1186890 121.3919388 35 BEND 4 2 7 2.0953562 120.0550673 36 BEND 5 12 13 1.9319115 110.6903728 - 37 BEND 5 12 9 2.2160187 126.9685163 + 37 BEND 5 12 9 2.2160187 126.9685162 38 BEND 6 11 8 2.1585434 123.6754263 39 BEND 6 7 13 2.1430919 122.7901211 40 BEND 6 1 15 2.0596695 118.0103692 41 BEND 6 11 10 2.0271470 116.1469649 42 BEND 7 13 12 2.1521912 123.3114703 43 BEND 7 6 11 2.1965518 125.8531474 - 44 BEND 7 2 16 2.0691350 118.5527031 + 44 BEND 7 2 16 2.0691350 118.5527030 45 BEND 8 11 10 2.0974471 120.1748642 46 BEND 9 12 13 2.1350067 122.3268730 47 BEND 11 10 14 1.9589981 112.2423243 @@ -16921,9 +16922,9 @@ unset echo 55 TORSION 1 3 4 18 -3.1393250 -179.8700740 56 TORSION 1 6 7 2 0.0113175 0.6484462 57 TORSION 1 3 4 2 0.0046560 0.2667701 - 58 TORSION 1 6 11 10 -3.1101461 -178.1982451 + 58 TORSION 1 6 11 10 -3.1101461 -178.1982450 59 TORSION 1 6 11 8 0.0209172 1.1984661 - 60 TORSION 2 7 6 11 -3.1269970 -179.1637295 + 60 TORSION 2 7 6 11 -3.1269970 -179.1637296 61 TORSION 2 4 3 17 -3.1384995 -179.8227740 62 TORSION 2 7 13 12 -1.9149330 -109.7175773 63 TORSION 3 1 6 7 -0.0086943 -0.4981489 @@ -16939,8 +16940,8 @@ unset echo 73 TORSION 6 7 13 12 1.2842958 73.5847302 74 TORSION 6 7 2 16 3.1321042 179.4563533 75 TORSION 6 1 3 17 -3.1392109 -179.8635333 - 76 TORSION 7 6 11 10 0.0282303 1.6174776 - 77 TORSION 7 6 11 8 -3.1238917 -178.9858112 + 76 TORSION 7 6 11 10 0.0282303 1.6174777 + 77 TORSION 7 6 11 8 -3.1238917 -178.9858111 78 TORSION 7 2 4 18 -3.1412692 -179.9814698 79 TORSION 7 6 1 15 3.1372732 179.7525146 80 TORSION 7 13 12 9 0.1515128 8.6810452 @@ -17084,11 +17085,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 439.6 ( 7.3 MIN) - TOTAL WALL CLOCK TIME= 439.8 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 378.0 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 378.2 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 439.6 ( 7.3 MIN) - TOTAL WALL CLOCK TIME= 439.8 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 378.0 ( 6.3 MIN) + TOTAL WALL CLOCK TIME= 378.3 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -17100,7 +17101,7 @@ unset echo NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- - 1 0 0 -644.6756940592 -644.6756940592 0.000860523 0.000401872 0.000000000 0.000000000 26086788 590308 + 1 0 0 -644.6756940592 -644.6756940592 0.000860524 0.000401872 0.000000000 0.000000000 26086788 590308 2 1 0 -644.6757038836 -0.0000098245 0.000443665 0.000142512 0.000000000 0.000000000 22307640 777964 3 2 0 -644.6757051212 -0.0000012375 0.000073859 0.000027436 0.000000000 0.000000000 21204637 806386 4 3 0 -644.6757051541 -0.0000000329 0.000047334 0.000011415 0.000000000 0.000000000 19260581 854516 @@ -17110,20 +17111,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 9.7 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.2 - TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) + TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 + TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6757051647 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 9.78 TOTAL CPU TIME = 449.4 ( 7.5 MIN) - TOTAL WALL CLOCK TIME= 449.6 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 7.95 TOTAL CPU TIME = 385.9 ( 6.4 MIN) + TOTAL WALL CLOCK TIME= 386.2 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.20 TOTAL CPU TIME = 449.6 ( 7.5 MIN) - TOTAL WALL CLOCK TIME= 449.8 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 386.1 ( 6.4 MIN) + TOTAL WALL CLOCK TIME= 386.4 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.39 TOTAL CPU TIME = 453.0 ( 7.6 MIN) - TOTAL WALL CLOCK TIME= 453.2 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 3.20 TOTAL CPU TIME = 389.3 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 389.6 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 28 ENERGY= -644.6757052 @@ -17242,27 +17243,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0822895679 -0.1996099196 0.2988611938 - CARBON 6.0 0.7890459690 2.0625342621 -0.6172694666 - CARBON 6.0 2.8163246182 0.9309048351 -0.0032375154 - CARBON 6.0 2.1648867302 2.0656195252 -0.4660126541 - CARBON 6.0 -3.6154094981 0.9199678804 -0.1136011922 - CARBON 6.0 0.6947200323 -0.2259879240 0.1477163659 - CARBON 6.0 0.0612228356 0.9280587000 -0.3096222299 - OXYGEN 8.0 0.6215768256 -2.4771920090 0.9046536970 - OXYGEN 8.0 -1.9444866490 1.1771518237 1.6075851636 - OXYGEN 8.0 -1.3063231566 -1.5395482492 0.3093859377 - CARBON 6.0 0.0306063061 -1.4984807359 0.4909342758 - CARBON 6.0 -2.2432158615 1.0361653065 0.4485993463 - OXYGEN 8.0 -1.3059687811 0.9915747488 -0.5491441818 - HYDROGEN 1.0 -1.6797241911 -2.3809417695 0.5626194531 - HYDROGEN 1.0 2.5659389424 -1.0860459681 0.6545027655 - HYDROGEN 1.0 0.2649841281 2.9252457241 -0.9738294164 - HYDROGEN 1.0 3.8808933089 0.9273575469 0.1189809677 - HYDROGEN 1.0 2.7227544726 2.9493894517 -0.7061883276 - HYDROGEN 1.0 -3.7132291847 -0.0344977901 -0.6124420232 - HYDROGEN 1.0 -4.3416012093 1.0012927098 0.6787567278 - HYDROGEN 1.0 -3.7817078744 1.6958739829 -0.8488614165 + CARBON 6.0 2.0822895680 -0.1996099197 0.2988611940 + CARBON 6.0 0.7890459686 2.0625342619 -0.6172694660 + CARBON 6.0 2.8163246180 0.9309048354 -0.0032375147 + CARBON 6.0 2.1648867298 2.0656195254 -0.4660126532 + CARBON 6.0 -3.6154094982 0.9199678793 -0.1136011922 + CARBON 6.0 0.6947200325 -0.2259879245 0.1477163659 + CARBON 6.0 0.0612228355 0.9280586995 -0.3096222297 + OXYGEN 8.0 0.6215768263 -2.4771920106 0.9046536940 + OXYGEN 8.0 -1.9444866489 1.1771518276 1.6075851628 + OXYGEN 8.0 -1.3063231566 -1.5395482488 0.3093859402 + CARBON 6.0 0.0306063065 -1.4984807366 0.4909342753 + CARBON 6.0 -2.2432158615 1.0361653072 0.4485993459 + OXYGEN 8.0 -1.3059687812 0.9915747475 -0.5491441821 + HYDROGEN 1.0 -1.6797241912 -2.3809417692 0.5626194555 + HYDROGEN 1.0 2.5659389428 -1.0860459682 0.6545027655 + HYDROGEN 1.0 0.2649841276 2.9252457238 -0.9738294158 + HYDROGEN 1.0 3.8808933087 0.9273575475 0.1189809687 + HYDROGEN 1.0 2.7227544719 2.9493894522 -0.7061883262 + HYDROGEN 1.0 -3.7132291833 -0.0344977905 -0.6124420248 + HYDROGEN 1.0 -4.3416012092 1.0012927063 0.6787567282 + HYDROGEN 1.0 -3.7817078762 1.6958739829 -0.8488614151 -------------------- @@ -17314,7 +17315,7 @@ unset echo 40 BEND 6 1 15 2.0593430 117.9916640 41 BEND 6 11 10 2.0271160 116.1451925 42 BEND 7 13 12 2.1522544 123.3150924 - 43 BEND 7 6 11 2.1965945 125.8555950 + 43 BEND 7 6 11 2.1965945 125.8555949 44 BEND 7 2 16 2.0688104 118.5341059 45 BEND 8 11 10 2.0975021 120.1780207 46 BEND 9 12 13 2.1350162 122.3274202 @@ -17327,13 +17328,13 @@ unset echo 53 BEND 20 5 21 1.9197853 109.9955927 54 TORSION 1 6 7 13 3.0924844 177.1863018 55 TORSION 1 3 4 18 -3.1393795 -179.8731970 - 56 TORSION 1 6 7 2 0.0109136 0.6253012 + 56 TORSION 1 6 7 2 0.0109136 0.6253011 57 TORSION 1 3 4 2 0.0045726 0.2619918 - 58 TORSION 1 6 11 10 -3.1095800 -178.1658114 - 59 TORSION 1 6 11 8 0.0212925 1.2199695 + 58 TORSION 1 6 11 10 -3.1095800 -178.1658116 + 59 TORSION 1 6 11 8 0.0212925 1.2199694 60 TORSION 2 7 6 11 -3.1275212 -179.1937627 61 TORSION 2 4 3 17 -3.1383964 -179.8168708 - 62 TORSION 2 7 13 12 -1.9148035 -109.7101571 + 62 TORSION 2 7 13 12 -1.9148035 -109.7101570 63 TORSION 3 1 6 7 -0.0081664 -0.4678982 64 TORSION 3 4 2 16 -3.1400172 -179.9097304 65 TORSION 3 4 2 7 -0.0018451 -0.1057163 @@ -17343,25 +17344,25 @@ unset echo 69 TORSION 4 2 7 6 -0.0060663 -0.3475724 70 TORSION 4 3 1 6 0.0005368 0.0307561 71 TORSION 5 12 13 7 -3.0122597 -172.5897658 - 72 TORSION 6 11 10 14 -3.1239351 -178.9882991 - 73 TORSION 6 7 13 12 1.2842190 73.5803269 + 72 TORSION 6 11 10 14 -3.1239351 -178.9882990 + 73 TORSION 6 7 13 12 1.2842190 73.5803271 74 TORSION 6 7 2 16 3.1322035 179.4620408 75 TORSION 6 1 3 17 -3.1396857 -179.8907422 - 76 TORSION 7 6 11 10 0.0289145 1.6566791 - 77 TORSION 7 6 11 8 -3.1233983 -178.9575399 + 76 TORSION 7 6 11 10 0.0289145 1.6566790 + 77 TORSION 7 6 11 8 -3.1233983 -178.9575401 78 TORSION 7 2 4 18 -3.1410937 -179.9714103 79 TORSION 7 6 1 15 3.1369092 179.7316579 80 TORSION 7 13 12 9 0.1515083 8.6807839 81 TORSION 8 11 10 14 0.0279776 1.6029969 - 82 TORSION 9 12 5 19 -2.0871435 -119.5845119 - 83 TORSION 9 12 5 21 2.1355973 122.3607110 - 84 TORSION 9 12 5 20 0.0207351 1.1880334 + 82 TORSION 9 12 5 19 -2.0871435 -119.5845122 + 83 TORSION 9 12 5 21 2.1355973 122.3607107 + 84 TORSION 9 12 5 20 0.0207351 1.1880332 85 TORSION 11 6 1 15 -0.0075312 -0.4315037 86 TORSION 11 6 7 13 -0.0459504 -2.6327620 - 87 TORSION 13 12 5 19 1.0779009 61.7591703 - 88 TORSION 13 12 5 21 -0.9825437 -56.2956068 - 89 TORSION 13 12 5 20 -3.0974059 -177.4682844 - 90 TORSION 13 7 2 16 0.0468563 2.6846679 + 87 TORSION 13 12 5 19 1.0779009 61.7591701 + 88 TORSION 13 12 5 21 -0.9825437 -56.2956071 + 89 TORSION 13 12 5 20 -3.0974059 -177.4682846 + 90 TORSION 13 7 2 16 0.0468563 2.6846680 91 TORSION 15 1 3 17 -0.0016690 -0.0956290 92 TORSION 16 2 4 18 0.0039196 0.2245757 93 TORSION 17 3 4 18 0.0008367 0.0479403 @@ -17492,11 +17493,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 453.0 ( 7.6 MIN) - TOTAL WALL CLOCK TIME= 453.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 389.3 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 389.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 453.1 ( 7.6 MIN) - TOTAL WALL CLOCK TIME= 453.2 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.02 TOTAL CPU TIME = 389.3 ( 6.5 MIN) + TOTAL WALL CLOCK TIME= 389.7 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -17511,25 +17512,25 @@ unset echo 1 0 0 -644.6757049497 -644.6757049497 0.000150540 0.000058623 0.000000000 0.000000000 26086859 590308 2 1 0 -644.6757054108 -0.0000004611 0.000058561 0.000027186 0.000000000 0.000000000 20982123 810822 3 2 0 -644.6757054773 -0.0000000665 0.000017809 0.000011341 0.000000000 0.000000000 19691104 841173 - 4 3 0 -644.6757054813 -0.0000000041 0.000014626 0.000005994 0.000000000 0.000000000 18050047 880251 + 4 3 0 -644.6757054813 -0.0000000040 0.000014626 0.000005994 0.000000000 0.000000000 18050007 880252 ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 6.8 SECONDS ( 1.7 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.2, LAST ITERATION= 1.6 + TIME TO FORM FOCK OPERATORS= 5.5 SECONDS ( 1.4 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6757054813 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 6.88 TOTAL CPU TIME = 459.9 ( 7.7 MIN) - TOTAL WALL CLOCK TIME= 460.1 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 5.49 TOTAL CPU TIME = 394.8 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 395.1 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 460.1 ( 7.7 MIN) - TOTAL WALL CLOCK TIME= 460.3 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 395.0 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 395.4 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.40 TOTAL CPU TIME = 463.5 ( 7.7 MIN) - TOTAL WALL CLOCK TIME= 463.7 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 398.2 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 398.5 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 29 ENERGY= -644.6757055 @@ -17648,27 +17649,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0823683289 -0.1996482653 0.2986601830 - CARBON 6.0 0.7889845387 2.0625504870 -0.6172416069 - CARBON 6.0 2.8162723980 0.9309280517 -0.0032148320 - CARBON 6.0 2.1647406005 2.0657267939 -0.4658827739 - CARBON 6.0 -3.6154266221 0.9202915793 -0.1135776836 - CARBON 6.0 0.6947107853 -0.2260359452 0.1476335690 - CARBON 6.0 0.0612155200 0.9279289397 -0.3096860816 - OXYGEN 8.0 0.6216082723 -2.4771680298 0.9048601967 - OXYGEN 8.0 -1.9444295882 1.1771857674 1.6075906461 - OXYGEN 8.0 -1.3062574978 -1.5397408144 0.3092166616 - CARBON 6.0 0.0306510310 -1.4985233118 0.4909696014 - CARBON 6.0 -2.2432015307 1.0361310544 0.4486186678 - OXYGEN 8.0 -1.3059882215 0.9914818665 -0.5491617872 - HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 - HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 - HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 - HYDROGEN 1.0 3.8808280467 0.9276711253 0.1191337648 - HYDROGEN 1.0 2.7227093393 2.9494949027 -0.7058328786 - HYDROGEN 1.0 -3.7136243850 -0.0342819968 -0.6121474217 - HYDROGEN 1.0 -4.3416294530 1.0022086637 0.6787032895 - HYDROGEN 1.0 -3.7813016476 1.6959913650 -0.8491504267 + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 + HYDROGEN 1.0 3.8808280465 0.9276711258 0.1191337655 + HYDROGEN 1.0 2.7227093385 2.9494949034 -0.7058328766 + HYDROGEN 1.0 -3.7136243838 -0.0342819968 -0.6121474234 + HYDROGEN 1.0 -4.3416294531 1.0022086611 0.6787032895 + HYDROGEN 1.0 -3.7813016492 1.6959913653 -0.8491504259 -------------------- @@ -17703,7 +17704,7 @@ unset echo 23 BEND 1 3 4 2.0859388 119.5154890 24 BEND 1 6 11 2.0245755 115.9996329 25 BEND 1 6 7 2.0619881 118.1432174 - 26 BEND 2 7 13 2.0286952 116.2356742 + 26 BEND 2 7 13 2.0286952 116.2356743 27 BEND 2 4 3 2.0957722 120.0789006 28 BEND 2 7 6 2.1097651 120.8806381 29 BEND 2 4 18 2.0881925 119.6446189 @@ -17735,38 +17736,38 @@ unset echo 55 TORSION 1 3 4 18 -3.1393914 -179.8738762 56 TORSION 1 6 7 2 0.0106944 0.6127426 57 TORSION 1 3 4 2 0.0045501 0.2606987 - 58 TORSION 1 6 11 10 -3.1092859 -178.1489592 - 59 TORSION 1 6 11 8 0.0214850 1.2309982 + 58 TORSION 1 6 11 10 -3.1092859 -178.1489594 + 59 TORSION 1 6 11 8 0.0214850 1.2309981 60 TORSION 2 7 6 11 -3.1277268 -179.2055479 61 TORSION 2 4 3 17 -3.1382723 -179.8097566 - 62 TORSION 2 7 13 12 -1.9146322 -109.7003416 + 62 TORSION 2 7 13 12 -1.9146321 -109.7003415 63 TORSION 3 1 6 7 -0.0078562 -0.4501258 64 TORSION 3 4 2 16 -3.1398821 -179.9019952 65 TORSION 3 4 2 7 -0.0017342 -0.0993636 - 66 TORSION 3 1 6 11 3.1308767 179.3860193 + 66 TORSION 3 1 6 11 3.1308767 179.3860194 67 TORSION 4 2 7 13 -3.0915644 -177.1335947 68 TORSION 4 3 1 15 3.1389334 179.8476336 69 TORSION 4 2 7 6 -0.0060532 -0.3468235 70 TORSION 4 3 1 6 0.0003446 0.0197419 71 TORSION 5 12 13 7 -3.0124993 -172.6034962 72 TORSION 6 11 10 14 -3.1236550 -178.9722464 - 73 TORSION 6 7 13 12 1.2842230 73.5805567 + 73 TORSION 6 7 13 12 1.2842230 73.5805569 74 TORSION 6 7 2 16 3.1321937 179.4614785 75 TORSION 6 1 3 17 -3.1400238 -179.9101113 - 76 TORSION 7 6 11 10 0.0291954 1.6727734 - 77 TORSION 7 6 11 8 -3.1232190 -178.9472692 + 76 TORSION 7 6 11 10 0.0291954 1.6727732 + 77 TORSION 7 6 11 8 -3.1232190 -178.9472693 78 TORSION 7 2 4 18 -3.1409930 -179.9656412 79 TORSION 7 6 1 15 3.1366618 179.7174843 80 TORSION 7 13 12 9 0.1515517 8.6832736 81 TORSION 8 11 10 14 0.0283550 1.6246239 - 82 TORSION 9 12 5 19 -2.0869759 -119.5749083 - 83 TORSION 9 12 5 21 2.1358905 122.3775136 - 84 TORSION 9 12 5 20 0.0209877 1.2025073 + 82 TORSION 9 12 5 19 -2.0869759 -119.5749086 + 83 TORSION 9 12 5 21 2.1358905 122.3775133 + 84 TORSION 9 12 5 20 0.0209877 1.2025071 85 TORSION 11 6 1 15 -0.0077906 -0.4463706 86 TORSION 11 6 7 13 -0.0459848 -2.6347346 - 87 TORSION 13 12 5 19 1.0783680 61.7859323 - 88 TORSION 13 12 5 21 -0.9819510 -56.2616458 - 89 TORSION 13 12 5 20 -3.0968538 -177.4366521 + 87 TORSION 13 12 5 19 1.0783679 61.7859321 + 88 TORSION 13 12 5 21 -0.9819510 -56.2616460 + 89 TORSION 13 12 5 20 -3.0968538 -177.4366523 90 TORSION 13 7 2 16 0.0466824 2.6747073 91 TORSION 15 1 3 17 -0.0014350 -0.0822196 92 TORSION 16 2 4 18 0.0040444 0.2317272 @@ -17898,11 +17899,11 @@ unset echo * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.04 TOTAL CPU TIME = 463.6 ( 7.7 MIN) - TOTAL WALL CLOCK TIME= 463.7 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.03 TOTAL CPU TIME = 398.2 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 398.6 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.03 TOTAL CPU TIME = 463.6 ( 7.7 MIN) - TOTAL WALL CLOCK TIME= 463.8 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.01 TOTAL CPU TIME = 398.3 ( 6.6 MIN) + TOTAL WALL CLOCK TIME= 398.6 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION @@ -17922,20 +17923,20 @@ unset echo ----------------- DENSITY CONVERGED ----------------- - TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 1.6 SEC/ITER) - FOCK TIME ON FIRST ITERATION= 2.4, LAST ITERATION= 1.3 + TIME TO FORM FOCK OPERATORS= 5.3 SECONDS ( 1.3 SEC/ITER) + FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -644.6757056212 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... - STEP CPU TIME = 6.59 TOTAL CPU TIME = 470.2 ( 7.8 MIN) - TOTAL WALL CLOCK TIME= 470.3 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 5.34 TOTAL CPU TIME = 403.6 ( 6.7 MIN) + TOTAL WALL CLOCK TIME= 403.9 SECONDS, CPU UTILIZATION IS 99.92% ..... END OF 1-ELECTRON GRADIENT ...... - STEP CPU TIME = 0.19 TOTAL CPU TIME = 470.4 ( 7.8 MIN) - TOTAL WALL CLOCK TIME= 470.5 SECONDS, CPU UTILIZATION IS 99.96% + STEP CPU TIME = 0.19 TOTAL CPU TIME = 403.8 ( 6.7 MIN) + TOTAL WALL CLOCK TIME= 404.1 SECONDS, CPU UTILIZATION IS 99.92% ...... END OF 2-ELECTRON GRADIENT ...... - STEP CPU TIME = 3.40 TOTAL CPU TIME = 473.8 ( 7.9 MIN) - TOTAL WALL CLOCK TIME= 473.9 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 3.19 TOTAL CPU TIME = 407.0 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 407.3 SECONDS, CPU UTILIZATION IS 99.92% NSERCH= 30 ENERGY= -644.6757056 @@ -18001,7 +18002,7 @@ unset echo 25 SYM.CRD. -0.1639908 0.0000050 26 SYM.CRD. -0.3405175 -0.0000063 27 SYM.CRD. 1.5630686 -0.0000052 - 28 SYM.CRD. 0.1819606 -0.0000105 + 28 SYM.CRD. 0.1819605 -0.0000105 29 SYM.CRD. -0.3846429 -0.0000084 30 SYM.CRD. -2.7596100 -0.0000228 31 SYM.CRD. 0.2067149 0.0000181 @@ -18044,27 +18045,27 @@ unset echo COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ - CARBON 6.0 2.0823683289 -0.1996482653 0.2986601830 - CARBON 6.0 0.7889845387 2.0625504870 -0.6172416069 - CARBON 6.0 2.8162723980 0.9309280517 -0.0032148320 - CARBON 6.0 2.1647406005 2.0657267939 -0.4658827739 - CARBON 6.0 -3.6154266221 0.9202915793 -0.1135776836 - CARBON 6.0 0.6947107853 -0.2260359452 0.1476335690 - CARBON 6.0 0.0612155200 0.9279289397 -0.3096860816 - OXYGEN 8.0 0.6216082723 -2.4771680298 0.9048601967 - OXYGEN 8.0 -1.9444295882 1.1771857674 1.6075906461 - OXYGEN 8.0 -1.3062574978 -1.5397408144 0.3092166616 - CARBON 6.0 0.0306510310 -1.4985233118 0.4909696014 - CARBON 6.0 -2.2432015307 1.0361310544 0.4486186678 - OXYGEN 8.0 -1.3059882215 0.9914818665 -0.5491617872 - HYDROGEN 1.0 -1.6796362510 -2.3810315267 0.5627708637 - HYDROGEN 1.0 2.5659328392 -1.0860337597 0.6545301524 - HYDROGEN 1.0 0.2647450064 2.9251531795 -0.9738063182 - HYDROGEN 1.0 3.8808280467 0.9276711253 0.1191337648 - HYDROGEN 1.0 2.7227093393 2.9494949027 -0.7058328786 - HYDROGEN 1.0 -3.7136243850 -0.0342819968 -0.6121474217 - HYDROGEN 1.0 -4.3416294530 1.0022086637 0.6787032895 - HYDROGEN 1.0 -3.7813016476 1.6959913650 -0.8491504267 + CARBON 6.0 2.0823683291 -0.1996482656 0.2986601827 + CARBON 6.0 0.7889845381 2.0625504868 -0.6172416059 + CARBON 6.0 2.8162723978 0.9309280519 -0.0032148315 + CARBON 6.0 2.1647405999 2.0657267941 -0.4658827726 + CARBON 6.0 -3.6154266223 0.9202915787 -0.1135776839 + CARBON 6.0 0.6947107855 -0.2260359458 0.1476335688 + CARBON 6.0 0.0612155199 0.9279289390 -0.3096860814 + OXYGEN 8.0 0.6216082735 -2.4771680314 0.9048601937 + OXYGEN 8.0 -1.9444295886 1.1771857718 1.6075906453 + OXYGEN 8.0 -1.3062574977 -1.5397408145 0.3092166645 + CARBON 6.0 0.0306510315 -1.4985233126 0.4909696010 + CARBON 6.0 -2.2432015309 1.0361310554 0.4486186674 + OXYGEN 8.0 -1.3059882216 0.9914818652 -0.5491617874 + HYDROGEN 1.0 -1.6796362507 -2.3810315269 0.5627708668 + HYDROGEN 1.0 2.5659328396 -1.0860337601 0.6545301517 + HYDROGEN 1.0 0.2647450056 2.9251531793 -0.9738063169 + HYDROGEN 1.0 3.8808280465 0.9276711258 0.1191337655 + HYDROGEN 1.0 2.7227093385 2.9494949034 -0.7058328766 + HYDROGEN 1.0 -3.7136243838 -0.0342819968 -0.6121474234 + HYDROGEN 1.0 -4.3416294531 1.0022086611 0.6787032895 + HYDROGEN 1.0 -3.7813016492 1.6959913653 -0.8491504259 -------------------- @@ -18099,7 +18100,7 @@ unset echo 23 BEND 1 3 4 2.0859388 119.5154890 24 BEND 1 6 11 2.0245755 115.9996329 25 BEND 1 6 7 2.0619881 118.1432174 - 26 BEND 2 7 13 2.0286952 116.2356742 + 26 BEND 2 7 13 2.0286952 116.2356743 27 BEND 2 4 3 2.0957722 120.0789006 28 BEND 2 7 6 2.1097651 120.8806381 29 BEND 2 4 18 2.0881925 119.6446189 @@ -18131,38 +18132,38 @@ unset echo 55 TORSION 1 3 4 18 -3.1393914 -179.8738762 56 TORSION 1 6 7 2 0.0106944 0.6127426 57 TORSION 1 3 4 2 0.0045501 0.2606987 - 58 TORSION 1 6 11 10 -3.1092859 -178.1489592 - 59 TORSION 1 6 11 8 0.0214850 1.2309982 + 58 TORSION 1 6 11 10 -3.1092859 -178.1489594 + 59 TORSION 1 6 11 8 0.0214850 1.2309981 60 TORSION 2 7 6 11 -3.1277268 -179.2055479 61 TORSION 2 4 3 17 -3.1382723 -179.8097566 - 62 TORSION 2 7 13 12 -1.9146322 -109.7003416 + 62 TORSION 2 7 13 12 -1.9146321 -109.7003415 63 TORSION 3 1 6 7 -0.0078562 -0.4501258 64 TORSION 3 4 2 16 -3.1398821 -179.9019952 65 TORSION 3 4 2 7 -0.0017342 -0.0993636 - 66 TORSION 3 1 6 11 3.1308767 179.3860193 + 66 TORSION 3 1 6 11 3.1308767 179.3860194 67 TORSION 4 2 7 13 -3.0915644 -177.1335947 68 TORSION 4 3 1 15 3.1389334 179.8476336 69 TORSION 4 2 7 6 -0.0060532 -0.3468235 70 TORSION 4 3 1 6 0.0003446 0.0197419 71 TORSION 5 12 13 7 -3.0124993 -172.6034962 72 TORSION 6 11 10 14 -3.1236550 -178.9722464 - 73 TORSION 6 7 13 12 1.2842230 73.5805567 + 73 TORSION 6 7 13 12 1.2842230 73.5805569 74 TORSION 6 7 2 16 3.1321937 179.4614785 75 TORSION 6 1 3 17 -3.1400238 -179.9101113 - 76 TORSION 7 6 11 10 0.0291954 1.6727734 - 77 TORSION 7 6 11 8 -3.1232190 -178.9472692 + 76 TORSION 7 6 11 10 0.0291954 1.6727732 + 77 TORSION 7 6 11 8 -3.1232190 -178.9472693 78 TORSION 7 2 4 18 -3.1409930 -179.9656412 79 TORSION 7 6 1 15 3.1366618 179.7174843 80 TORSION 7 13 12 9 0.1515517 8.6832736 81 TORSION 8 11 10 14 0.0283550 1.6246239 - 82 TORSION 9 12 5 19 -2.0869759 -119.5749083 - 83 TORSION 9 12 5 21 2.1358905 122.3775136 - 84 TORSION 9 12 5 20 0.0209877 1.2025073 + 82 TORSION 9 12 5 19 -2.0869759 -119.5749086 + 83 TORSION 9 12 5 21 2.1358905 122.3775133 + 84 TORSION 9 12 5 20 0.0209877 1.2025071 85 TORSION 11 6 1 15 -0.0077906 -0.4463706 86 TORSION 11 6 7 13 -0.0459848 -2.6347346 - 87 TORSION 13 12 5 19 1.0783680 61.7859323 - 88 TORSION 13 12 5 21 -0.9819510 -56.2616458 - 89 TORSION 13 12 5 20 -3.0968538 -177.4366521 + 87 TORSION 13 12 5 19 1.0783679 61.7859321 + 88 TORSION 13 12 5 21 -0.9819510 -56.2616460 + 89 TORSION 13 12 5 20 -3.0968538 -177.4366523 90 TORSION 13 7 2 16 0.0466824 2.6747073 91 TORSION 15 1 3 17 -0.0014350 -0.0822196 92 TORSION 16 2 4 18 0.0040444 0.2317272 @@ -18294,8 +18295,8 @@ unset echo * ... LESS THAN 3.000 - NUCLEAR ENERGY = 786.6632787963 - ELECTRONIC ENERGY = -1431.3389844175 + NUCLEAR ENERGY = 786.6632787564 + ELECTRONIC ENERGY = -1431.3389843775 TOTAL ENERGY = -644.6757056212 ------------------ @@ -19272,7 +19273,7 @@ unset echo 6 C 1 S -0.009912 -0.042272 -0.028997 0.021945 -0.012948 7 C 1 X -0.001504 -0.015935 0.020711 0.075883 0.054225 8 C 1 Y -0.012015 -0.020798 0.049887 -0.020559 -0.148908 - 9 C 1 Z -0.014712 -0.004521 -0.012118 -0.044340 0.037937 + 9 C 1 Z -0.014712 -0.004521 -0.012118 -0.044340 0.037938 10 C 2 S -0.004717 -0.011156 0.018717 0.009267 0.002666 11 C 2 S 0.009603 0.023996 -0.038186 -0.022680 -0.006861 12 C 2 X 0.033967 0.055253 0.054341 -0.196023 -0.009763 @@ -19431,7 +19432,7 @@ unset echo 28 C 4 S 0.000694 0.003838 -0.008568 0.001468 -0.002610 29 C 4 S -0.000637 -0.007714 0.017662 -0.002418 0.006886 30 C 4 X -0.092841 0.015715 -0.019865 -0.012292 -0.045369 - 31 C 4 Y -0.017354 0.007596 -0.061765 -0.034407 -0.006465 + 31 C 4 Y -0.017354 0.007596 -0.061764 -0.034407 -0.006465 32 C 4 Z -0.164657 -0.095180 -0.051078 -0.037993 0.013557 33 C 4 S 0.011490 -0.015856 0.032418 -0.017689 0.019294 34 C 4 X -0.039746 0.018582 -0.020155 -0.006840 -0.032071 @@ -19956,18 +19957,18 @@ unset echo WAVEFUNCTION NORMALIZATION = 1.0000000000 - ONE ELECTRON ENERGY = -2442.1136167415 - TWO ELECTRON ENERGY = 1010.7746323241 - NUCLEAR REPULSION ENERGY = 786.6632787963 + ONE ELECTRON ENERGY = -2442.1136166617 + TWO ELECTRON ENERGY = 1010.7746322842 + NUCLEAR REPULSION ENERGY = 786.6632787564 ------------------ TOTAL ENERGY = -644.6757056212 - ELECTRON-ELECTRON POTENTIAL ENERGY = 1010.7746323241 - NUCLEUS-ELECTRON POTENTIAL ENERGY = -3087.0733994145 - NUCLEUS-NUCLEUS POTENTIAL ENERGY = 786.6632787963 + ELECTRON-ELECTRON POTENTIAL ENERGY = 1010.7746322842 + NUCLEUS-ELECTRON POTENTIAL ENERGY = -3087.0733993345 + NUCLEUS-NUCLEUS POTENTIAL ENERGY = 786.6632787564 ------------------ - TOTAL POTENTIAL ENERGY = -1289.6354882941 - TOTAL KINETIC ENERGY = 644.9597826730 + TOTAL POTENTIAL ENERGY = -1289.6354882940 + TOTAL KINETIC ENERGY = 644.9597826728 VIRIAL RATIO (V/T) = 1.9995595430 --------------------------------------- @@ -20517,44 +20518,42 @@ unset echo DX DY DZ /D/ (DEBYE) -0.595736 1.546013 -2.626834 3.105691 ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = 0.08 TOTAL CPU TIME = 473.9 ( 7.9 MIN) - TOTAL WALL CLOCK TIME= 474.0 SECONDS, CPU UTILIZATION IS 99.97% + STEP CPU TIME = 0.04 TOTAL CPU TIME = 407.0 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 407.4 SECONDS, CPU UTILIZATION IS 99.92% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -644.6757056212 - 5.217095135E-05 5.953543472E-05 7.396357638E-05 5.904059339E-05 1.523746767E-05 - -4.995962819E-05-1.315422793E-05-3.787253312E-05 2.848062627E-05-3.223076624E-05 - 1.067566931E-05-1.508740810E-05 1.068574730E-05-2.015203249E-05-1.228562364E-05 - -2.244262230E-05 1.926052202E-06-7.489637918E-05-2.805488542E-06-4.833803533E-05 - 5.877036023E-05-2.168903456E-06 2.254487001E-06 2.127969483E-05-6.445995208E-06 - -3.013160760E-05 7.264660493E-07-1.033536866E-05-9.443828685E-07 3.605673114E-05 - -1.169061787E-06-6.967587674E-08 6.399376822E-06 3.547801700E-06 9.659843380E-05 - -1.833778716E-05-3.498617819E-06-1.988899973E-05-4.440373850E-06 9.466525682E-06 - 4.771395230E-07-3.695354151E-05-1.738888652E-05-2.108843582E-05-3.294439455E-05 - -1.831501032E-05 1.818875469E-06 2.890919934E-05 2.940235112E-06 3.910231231E-06 - -2.168709869E-05 4.053069017E-06-2.949595076E-06-3.653370802E-06-1.259687490E-06 - -8.061638973E-07 8.632901478E-07 1.621714333E-06-1.837445917E-05 4.193847974E-06 - -1.231200160E-05 8.182130030E-06 1.060243649E-05 - -5.957362624E-01 1.546013432E+00-2.626833935E+00 + 5.217096416E-05 5.953543768E-05 7.396355108E-05 5.904061111E-05 1.523747899E-05 + -4.995962499E-05-1.315423000E-05-3.787255537E-05 2.848063317E-05-3.223078826E-05 + 1.067568541E-05-1.508741035E-05 1.068575464E-05-2.015202888E-05-1.228562234E-05 + -2.244263507E-05 1.926059972E-06-7.489637928E-05-2.805486881E-06-4.833806110E-05 + 5.877036977E-05-2.168889169E-06 2.254475061E-06 2.127969737E-05-6.445999410E-06 + -3.013158646E-05 7.264691549E-07-1.033536868E-05-9.443594072E-07 3.605670255E-05 + -1.169052259E-06-6.966830796E-08 6.399385961E-06 3.547803457E-06 9.659841639E-05 + -1.833779055E-05-3.498629982E-06-1.988899606E-05-4.440379070E-06 9.466510794E-06 + 4.771158225E-07-3.695352378E-05-1.738888894E-05-2.108843626E-05-3.294438602E-05 + -1.831501276E-05 1.818871371E-06 2.890919880E-05 2.940236538E-06 3.910235843E-06 + -2.168709809E-05 4.053072568E-06-2.949596038E-06-3.653367827E-06-1.259682821E-06 + -8.061607306E-07 8.632859547E-07 1.621716221E-06-1.837446128E-05 4.193849088E-06 + -1.231200526E-05 8.182133354E-06 1.060243940E-05 + -5.957362627E-01 1.546013429E+00-2.626833929E+00 ......END OF GEOMETRY SEARCH...... - STEP CPU TIME = 0.01 TOTAL CPU TIME = 473.9 ( 7.9 MIN) - TOTAL WALL CLOCK TIME= 474.0 SECONDS, CPU UTILIZATION IS 99.97% - 580000 WORDS OF DYNAMIC MEMORY USED - EXECUTION OF GAMESS TERMINATED NORMALLY Sat Jan 4 15:08:35 2014 + STEP CPU TIME = 0.00 TOTAL CPU TIME = 407.0 ( 6.8 MIN) + TOTAL WALL CLOCK TIME= 407.4 SECONDS, CPU UTILIZATION IS 99.92% + 580000 WORDS OF DYNAMIC MEMORY USED + EXECUTION OF GAMESS TERMINATED NORMALLY Sun Jan 5 14:12:36 2014 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== - 0: 473.733 + 0.140 = 473.873 + 0: 409.229 + 0.618 = 409.848 + 1: 3.302 + 0.11 = 3.314 ---------------------------------------- - ddikick.x: exited gracefully. +set exit_status=0 unset echo ----- accounting info ----- -Files used on the master node fwnc7111 were: --rw-r--r-- 1 kml kml 1929 Jan 4 15:00 /home/kml/aspirin.F05 --rw-r--r-- 1 kml kml 2846640 Jan 4 15:08 /home/kml/aspirin.F10 -ls: No match. -ls: No match. -ls: No match. -Sat Jan 4 15:08:38 CET 2014 -0.0u 0.0s 7:57.05 0.0% 0+0k 0+32io 0pf+0w +Files used on the master node wn452 were: +-rw------- 1 langner grant012 1.9K Jan 5 14:05 /lustre/scratch/tmp/pbs.5854265.nova/aspirin.F05 +-rw------- 1 langner grant012 3.3M Jan 5 14:12 /lustre/scratch/tmp/pbs.5854265.nova/aspirin.F10 +-rw------- 1 langner grant012 6 Jan 5 14:05 /lustre/scratch/tmp/pbs.5854265.nova/aspirin.nodes.mpd +/lustre/scratch/tmp/pbs.5854265.nova/aspirin-*.cube: No match. diff --git a/kml-nwchem-6.1/b3lyp/.gitignore b/kml-nwchem-6.3-2013-05-28/b3lyp/.gitignore similarity index 100% rename from kml-nwchem-6.1/b3lyp/.gitignore rename to kml-nwchem-6.3-2013-05-28/b3lyp/.gitignore diff --git a/kml-nwchem-6.1/b3lyp/aspirin.nw b/kml-nwchem-6.3-2013-05-28/b3lyp/aspirin.nw similarity index 100% rename from kml-nwchem-6.1/b3lyp/aspirin.nw rename to kml-nwchem-6.3-2013-05-28/b3lyp/aspirin.nw diff --git a/kml-nwchem-6.1/b3lyp/aspirin.out b/kml-nwchem-6.3-2013-05-28/b3lyp/nwch_aspirin.out similarity index 64% rename from kml-nwchem-6.1/b3lyp/aspirin.out rename to kml-nwchem-6.3-2013-05-28/b3lyp/nwch_aspirin.out index f42a7d5..7ea4291 100644 --- a/kml-nwchem-6.1/b3lyp/aspirin.out +++ b/kml-nwchem-6.3-2013-05-28/b3lyp/nwch_aspirin.out @@ -1,9 +1,11 @@ argument 1 = aspirin.nw + argument 2 = -scr + argument 3 = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova - Northwest Computational Chemistry Package (NWChem) 6.1 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -11,7 +13,7 @@ Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -36,19 +38,21 @@ Job information --------------- - hostname = fwnc7111 - program = nwchem - date = Sat Jan 4 05:36:15 2014 + hostname = wn447 + program = /usr/local/nwchem/gcc-4.8.1/6.3/bin/nwchem + date = Sun Jan 5 18:52:31 2014 - compiled = Wed_Dec_26_00:12:44_2012 - source = /build/nwchem-HcVZSE/nwchem-6.1 - nwchem branch = 6.1 - input = aspirin.nw - prefix = molecule. - data base = ./molecule.db - status = startup - nproc = 1 - time left = -1s + compiled = Wed_Oct_09_11:35:07_2013 + source = /home/franek/aplikacje/old/nwchem-6.3-src.2013-05-28 + nwchem branch = 6.3 + nwchem revision = 24277 + ga revision = 10379 + input = aspirin.nw + prefix = molecule. + data base = /home/langner/qmspeedtest/kml-nwchem-6.1/b3lyp/molecule.db + status = startup + nproc = 1 + time left = -1s @@ -66,8 +70,8 @@ Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/langner/qmspeedtest/kml-nwchem-6.1/b3lyp + 0 scratch = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova @@ -339,6 +343,9 @@ + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -618,21 +625,21 @@ HOMO = -0.261001 LUMO = -0.026177 - Time after variat. SCF: 3.2 - Time prior to 1st pass: 3.2 + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12925 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.994D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66338 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -641,27 +648,28 @@ convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.1060505406 -1.43D+03 3.14D-02 2.95D+00 21.2 - d= 0,ls=0.0,diis 2 -647.0827358711 1.02D+00 2.30D-02 1.36D+01 27.7 - d= 0,ls=0.0,diis 3 -648.4294798581 -1.35D+00 5.62D-03 5.60D-01 34.2 - d= 0,ls=0.0,diis 4 -648.4684848705 -3.90D-02 2.02D-03 1.89D-01 40.8 - d= 0,ls=0.0,diis 5 -648.4860165094 -1.75D-02 5.34D-04 5.32D-03 47.3 - d= 0,ls=0.0,diis 6 -648.4864879695 -4.71D-04 2.13D-04 8.27D-04 53.8 - d= 0,ls=0.0,diis 7 -648.4865758484 -8.79D-05 7.90D-05 1.35D-04 60.3 - d= 0,ls=0.0,diis 8 -648.4865896048 -1.38D-05 2.22D-05 1.32D-05 66.8 - d= 0,ls=0.0,diis 9 -648.4865908816 -1.28D-06 8.78D-06 9.24D-07 73.3 - d= 0,ls=0.0,diis 10 -648.4865909849 -1.03D-07 2.68D-06 1.62D-07 79.8 - - - Total DFT energy = -648.486590984931 - One electron energy = -2436.359024461005 - Coulomb energy = 1091.390551735006 - Exchange-Corr. energy = -86.179340034887 + d= 0,ls=0.0,diis 1 -648.1060505406 -1.43D+03 3.14D-02 2.95D+00 20.6 + d= 0,ls=0.0,diis 2 -647.0827332016 1.02D+00 2.30D-02 1.36D+01 25.6 + d= 0,ls=0.0,diis 3 -648.4294772171 -1.35D+00 5.62D-03 5.60D-01 30.6 + d= 0,ls=0.0,diis 4 -648.4684819450 -3.90D-02 2.02D-03 1.89D-01 35.6 + d= 0,ls=0.0,diis 5 -648.4860165534 -1.75D-02 5.33D-04 5.32D-03 41.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -648.4864879725 -4.71D-04 2.13D-04 8.27D-04 47.1 + d= 0,ls=0.0,diis 7 -648.4865758454 -8.79D-05 2.07D-04 1.35D-04 52.9 + d= 0,ls=0.0,diis 8 -648.4865225059 5.33D-05 1.40D-04 6.54D-04 58.7 + d= 0,ls=0.0,diis 9 -648.4865903877 -6.79D-05 1.68D-05 5.34D-06 64.4 + d= 0,ls=0.0,diis 10 -648.4865909598 -5.72D-07 4.28D-06 3.19D-07 70.1 + + + Total DFT energy = -648.486590959796 + One electron energy = -2436.358816151403 + Coulomb energy = 1091.390391167225 + Exchange-Corr. energy = -86.179387751572 Nuclear repulsion energy = 782.661221775955 - Numeric. integr. density = 93.999966175612 + Numeric. integr. density = 93.999966176192 - Total iterative time = 76.6s + Total iterative time = 67.3s @@ -674,560 +682,560 @@ ----- ------------ --------------- ----- ------------ --------------- 37 0.995342 5 C s - Vector 14 Occ=2.000000D+00 E=-1.145791D+00 + Vector 14 Occ=2.000000D+00 E=-1.145792D+00 MO Center= -2.1D+00, 2.2D-01, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.356155 10 O s 83 0.332982 10 O s - 92 0.239080 11 C s 65 0.217194 8 O s - 69 0.191580 8 O s 82 -0.153822 10 O s + 87 0.356150 10 O s 83 0.332977 10 O s + 92 0.239078 11 C s 65 0.217191 8 O s + 69 0.191578 8 O s 82 -0.153819 10 O s - Vector 15 Occ=2.000000D+00 E=-1.129970D+00 + Vector 15 Occ=2.000000D+00 E=-1.129974D+00 MO Center= 4.8D-01, 1.2D+00, -9.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.394965 13 O s 110 0.343262 13 O s - 101 0.214361 12 C s 74 0.198309 9 O s - 78 0.187866 9 O s 109 -0.160640 13 O s + 114 0.394964 13 O s 110 0.343263 13 O s + 101 0.214356 12 C s 74 0.198303 9 O s + 78 0.187859 9 O s 109 -0.160640 13 O s - Vector 16 Occ=2.000000D+00 E=-1.049695D+00 + Vector 16 Occ=2.000000D+00 E=-1.049699D+00 MO Center= 6.3D-01, 1.5D+00, 6.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.372158 9 O s 78 0.368481 9 O s - 114 -0.307625 13 O s 110 -0.240266 13 O s - 104 0.225450 12 C pz 73 -0.168761 9 O s - 77 -0.151802 9 O pz + 74 0.372164 9 O s 78 0.368485 9 O s + 114 -0.307622 13 O s 110 -0.240264 13 O s + 104 0.225452 12 C pz 73 -0.168764 9 O s + 77 -0.151805 9 O pz - Vector 17 Occ=2.000000D+00 E=-1.041289D+00 + Vector 17 Occ=2.000000D+00 E=-1.041290D+00 MO Center= -2.3D+00, -2.5D-01, -2.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.375185 8 O s 65 0.354537 8 O s - 87 -0.343114 10 O s 83 -0.286755 10 O s - 94 -0.187255 11 C py 64 -0.162562 8 O s + 69 0.375188 8 O s 65 0.354539 8 O s + 87 -0.343117 10 O s 83 -0.286757 10 O s + 94 -0.187257 11 C py 64 -0.162563 8 O s - Vector 18 Occ=2.000000D+00 E=-8.834969D-01 + Vector 18 Occ=2.000000D+00 E=-8.834996D-01 MO Center= 6.2D-01, -1.3D+00, -9.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.204940 6 C s 2 0.178889 1 C s - 56 0.174335 7 C s 11 0.167775 2 C s - 29 0.167475 4 C s 20 0.166066 3 C s + 47 0.204931 6 C s 2 0.178882 1 C s + 56 0.174338 7 C s 11 0.167784 2 C s + 29 0.167483 4 C s 20 0.166066 3 C s - Vector 19 Occ=2.000000D+00 E=-7.939809D-01 + Vector 19 Occ=2.000000D+00 E=-7.939838D-01 MO Center= 5.6D-01, -9.2D-01, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.232749 4 C s 47 -0.230198 6 C s - 33 0.165330 4 C s 20 0.163733 3 C s + 29 0.232750 4 C s 47 -0.230201 6 C s + 33 0.165331 4 C s 20 0.163727 3 C s - Vector 20 Occ=2.000000D+00 E=-7.848099D-01 + Vector 20 Occ=2.000000D+00 E=-7.848122D-01 MO Center= 5.4D-01, 1.8D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195669 1 C s 11 -0.185739 2 C s - 38 0.183674 5 C s 42 0.159958 5 C s - 56 -0.155186 7 C s 112 0.151567 13 O py + 2 0.195675 1 C s 11 -0.185743 2 C s + 38 0.183663 5 C s 42 0.159948 5 C s + 56 -0.155186 7 C s 112 0.151566 13 O py - Vector 21 Occ=2.000000D+00 E=-7.482071D-01 + Vector 21 Occ=2.000000D+00 E=-7.482095D-01 MO Center= 6.6D-01, 8.0D-01, -7.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.262862 5 C s 42 0.240745 5 C s - 20 -0.181898 3 C s 11 0.157772 2 C s + 38 0.262869 5 C s 42 0.240750 5 C s + 20 -0.181898 3 C s 11 0.157767 2 C s - Vector 22 Occ=2.000000D+00 E=-6.836175D-01 + Vector 22 Occ=2.000000D+00 E=-6.836198D-01 MO Center= -3.2D-01, -5.4D-01, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.208132 11 C s 29 0.190728 4 C s - 84 0.188509 10 O px 96 0.175545 11 C s - 85 -0.158825 10 O py 93 0.152992 11 C px + 92 0.208131 11 C s 29 0.190728 4 C s + 84 0.188506 10 O px 96 0.175542 11 C s + 85 -0.158822 10 O py 93 0.152993 11 C px - Vector 23 Occ=2.000000D+00 E=-6.485675D-01 + Vector 23 Occ=2.000000D+00 E=-6.485709D-01 MO Center= 5.9D-01, -7.0D-02, -2.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.262510 13 O py 20 -0.170148 3 C s + 112 0.262512 13 O py 20 -0.170143 3 C s - Vector 24 Occ=2.000000D+00 E=-6.142023D-01 + Vector 24 Occ=2.000000D+00 E=-6.142049D-01 MO Center= 2.9D-02, -6.6D-01, -2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.209236 7 C px 85 -0.177350 10 O py - 48 -0.163302 6 C px + 57 0.209235 7 C px 85 -0.177352 10 O py + 48 -0.163305 6 C px - Vector 25 Occ=2.000000D+00 E=-5.911259D-01 + Vector 25 Occ=2.000000D+00 E=-5.911291D-01 MO Center= 9.3D-02, -2.8D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.186719 13 O py 85 -0.181711 10 O py - 58 -0.172332 7 C py 94 0.171972 11 C py + 112 -0.186720 13 O py 85 0.181710 10 O py + 58 0.172331 7 C py 94 -0.171968 11 C py - Vector 26 Occ=2.000000D+00 E=-5.330745D-01 + Vector 26 Occ=2.000000D+00 E=-5.330774D-01 MO Center= 8.0D-02, -1.0D+00, -3.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.195602 11 C py 13 -0.185127 2 C py - 22 0.183579 3 C py 85 -0.180578 10 O py - 114 0.162130 13 O s 48 0.156548 6 C px - 124 -0.155287 17 H s + 94 -0.195604 11 C py 13 0.185133 2 C py + 22 -0.183580 3 C py 85 0.180578 10 O py + 114 -0.162127 13 O s 48 -0.156549 6 C px + 124 0.155286 17 H s - Vector 27 Occ=2.000000D+00 E=-5.134451D-01 + Vector 27 Occ=2.000000D+00 E=-5.134475D-01 MO Center= 2.3D-01, -6.8D-01, -6.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.215903 8 O s 57 -0.187233 7 C px - 111 -0.180909 13 O px 4 -0.173115 1 C py - 30 0.170983 4 C px 12 0.160339 2 C px - 49 0.158132 6 C py + 69 0.215887 8 O s 57 -0.187242 7 C px + 111 -0.180905 13 O px 4 -0.173113 1 C py + 30 0.170997 4 C px 12 0.160350 2 C px + 49 0.158133 6 C py - Vector 28 Occ=2.000000D+00 E=-4.977441D-01 + Vector 28 Occ=2.000000D+00 E=-4.977459D-01 MO Center= 5.2D-01, 2.2D+00, 8.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.302925 12 C py 40 -0.232442 5 C py - 76 0.226042 9 O py 113 -0.201427 13 O pz - 42 -0.174884 5 C s 41 0.167739 5 C pz - 107 0.165718 12 C py 105 0.158320 12 C s + 103 0.302926 12 C py 40 -0.232445 5 C py + 76 0.226042 9 O py 113 -0.201434 13 O pz + 42 -0.174888 5 C s 41 0.167735 5 C pz + 107 0.165720 12 C py 105 0.158320 12 C s - Vector 29 Occ=2.000000D+00 E=-4.931486D-01 + Vector 29 Occ=2.000000D+00 E=-4.931511D-01 MO Center= 2.1D-01, -8.1D-02, -1.1D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.211603 9 O s 30 -0.186995 4 C px - 97 0.173027 11 C px 85 0.166657 10 O py - 77 0.161517 9 O pz 93 0.154871 11 C px - 113 -0.151172 13 O pz 126 -0.151137 18 H s + 78 0.211600 9 O s 30 -0.186995 4 C px + 97 0.173025 11 C px 85 0.166663 10 O py + 77 0.161514 9 O pz 93 0.154871 11 C px + 113 -0.151163 13 O pz 126 -0.151143 18 H s - Vector 30 Occ=2.000000D+00 E=-4.800041D-01 + Vector 30 Occ=2.000000D+00 E=-4.800065D-01 MO Center= 4.3D-01, 2.1D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.266590 9 O s 77 0.208317 9 O pz - 51 0.196327 6 C s 22 -0.167307 3 C py - 112 0.160010 13 O py 113 -0.152905 13 O pz - 30 0.151030 4 C px + 78 0.266601 9 O s 77 0.208326 9 O pz + 51 0.196328 6 C s 22 -0.167305 3 C py + 112 0.160017 13 O py 113 -0.152920 13 O pz + 30 0.151032 4 C px - Vector 31 Occ=2.000000D+00 E=-4.757334D-01 + Vector 31 Occ=2.000000D+00 E=-4.757342D-01 MO Center= -1.3D+00, -3.8D-01, -6.1D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.295696 8 O s 84 0.234312 10 O px - 66 -0.223896 8 O px 87 0.208170 10 O s - 67 -0.198270 8 O py 65 0.176601 8 O s - 92 -0.164994 11 C s + 69 0.295710 8 O s 84 0.234334 10 O px + 66 -0.223894 8 O px 87 0.208185 10 O s + 67 -0.198276 8 O py 65 0.176607 8 O s + 92 -0.165000 11 C s - Vector 32 Occ=2.000000D+00 E=-4.656944D-01 + Vector 32 Occ=2.000000D+00 E=-4.656945D-01 MO Center= -1.3D+00, 7.9D-02, -2.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.296168 10 O pz 95 0.294229 11 C pz - 68 0.235064 8 O pz 90 0.185572 10 O pz - 99 0.163839 11 C pz + 86 0.296164 10 O pz 95 0.294226 11 C pz + 68 0.235047 8 O pz 90 0.185569 10 O pz + 99 0.163834 11 C pz - Vector 33 Occ=2.000000D+00 E=-4.609473D-01 + Vector 33 Occ=2.000000D+00 E=-4.609488D-01 MO Center= 3.0D-01, 9.6D-01, -2.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.260178 5 C px 102 0.216349 12 C px - 3 0.156648 1 C px 75 0.155272 9 O px + 39 0.260174 5 C px 102 0.216349 12 C px + 3 0.156633 1 C px 75 0.155273 9 O px - Vector 34 Occ=2.000000D+00 E=-4.517587D-01 + Vector 34 Occ=2.000000D+00 E=-4.517609D-01 MO Center= 6.0D-01, -1.1D+00, -4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.243579 1 C py 12 0.234998 2 C px - 122 0.200091 16 H s 13 0.185396 2 C py - 120 -0.183440 15 H s 3 0.178012 1 C px - 49 -0.160942 6 C py 123 0.154312 16 H s + 4 0.243580 1 C py 12 0.234991 2 C px + 122 0.200090 16 H s 13 0.185405 2 C py + 120 -0.183433 15 H s 3 0.178000 1 C px + 49 -0.160946 6 C py 123 0.154311 16 H s - Vector 35 Occ=2.000000D+00 E=-4.136678D-01 - MO Center= -4.0D-01, 9.7D-01, -9.0D-03, r^2= 9.9D+00 + Vector 35 Occ=2.000000D+00 E=-4.136689D-01 + MO Center= -4.0D-01, 9.7D-01, -9.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.251894 5 C pz 66 -0.238337 8 O px - 84 -0.188868 10 O px 130 0.177346 20 H s + 41 0.251909 5 C pz 66 -0.238315 8 O px + 84 -0.188841 10 O px 130 0.177363 20 H s - Vector 36 Occ=2.000000D+00 E=-4.104557D-01 + Vector 36 Occ=2.000000D+00 E=-4.104578D-01 MO Center= 4.5D-01, 9.3D-01, 2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.314665 9 O pz 41 0.208618 5 C pz - 104 -0.203286 12 C pz 113 0.184200 13 O pz - 81 0.176915 9 O pz + 77 0.314689 9 O pz 41 0.208581 5 C pz + 104 -0.203305 12 C pz 113 0.184216 13 O pz + 81 0.176926 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.070378D-01 + Vector 37 Occ=2.000000D+00 E=-4.070390D-01 MO Center= -2.8D-01, 1.1D+00, -3.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.213364 5 C py 84 0.194571 10 O px - 41 0.192804 5 C pz 66 0.188025 8 O px - 130 0.184524 20 H s 22 -0.160419 3 C py - 131 0.150552 20 H s + 40 0.213336 5 C py 84 0.194611 10 O px + 41 0.192827 5 C pz 66 0.188075 8 O px + 130 0.184526 20 H s 22 -0.160367 3 C py + 131 0.150554 20 H s - Vector 38 Occ=2.000000D+00 E=-3.963855D-01 + Vector 38 Occ=2.000000D+00 E=-3.963876D-01 MO Center= 6.9D-01, 8.0D-01, -1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.264937 5 C px 111 -0.257077 13 O px - 21 0.209193 3 C px 3 -0.185281 1 C px - 30 -0.178172 4 C px 115 -0.153809 13 O px - 75 -0.152339 9 O px + 39 0.264940 5 C px 111 -0.257082 13 O px + 21 0.209199 3 C px 3 -0.185291 1 C px + 30 -0.178166 4 C px 115 -0.153812 13 O px + 75 -0.152325 9 O px - Vector 39 Occ=2.000000D+00 E=-3.823521D-01 + Vector 39 Occ=2.000000D+00 E=-3.823548D-01 MO Center= 7.0D-01, -1.2D+00, -1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.213773 4 C py 23 0.197253 3 C pz - 14 0.187755 2 C pz 4 0.185730 1 C py - 50 0.172285 6 C pz + 31 0.213771 4 C py 23 0.197250 3 C pz + 14 0.187758 2 C pz 4 0.185739 1 C py + 50 0.172278 6 C pz - Vector 40 Occ=2.000000D+00 E=-3.722110D-01 + Vector 40 Occ=2.000000D+00 E=-3.722131D-01 MO Center= 4.9D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.268254 9 O px 21 0.204440 3 C px - 30 -0.196362 4 C px 3 -0.191504 1 C px - 57 -0.187599 7 C px 102 0.178574 12 C px - 79 0.171638 9 O px 12 0.151105 2 C px + 75 0.268255 9 O px 21 0.204431 3 C px + 30 -0.196346 4 C px 3 -0.191498 1 C px + 57 -0.187596 7 C px 102 0.178577 12 C px + 79 0.171637 9 O px 12 0.151097 2 C px - Vector 41 Occ=2.000000D+00 E=-3.685711D-01 + Vector 41 Occ=2.000000D+00 E=-3.685739D-01 MO Center= 6.6D-01, -5.3D-01, -8.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.246727 13 O pz 32 -0.184908 4 C pz - 5 -0.180508 1 C pz 112 -0.174176 13 O py - 117 0.171470 13 O pz 22 -0.167920 3 C py - 13 -0.164621 2 C py 49 -0.161644 6 C py + 113 0.246726 13 O pz 32 -0.184915 4 C pz + 5 -0.180504 1 C pz 112 -0.174170 13 O py + 117 0.171467 13 O pz 22 -0.167913 3 C py + 13 -0.164613 2 C py 49 -0.161639 6 C py - Vector 42 Occ=2.000000D+00 E=-3.274054D-01 + Vector 42 Occ=2.000000D+00 E=-3.274044D-01 MO Center= -2.1D+00, -2.5D-02, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.453120 10 O pz 68 -0.392347 8 O pz - 90 0.352416 10 O pz 72 -0.276437 8 O pz - 85 0.157192 10 O py + 86 0.453121 10 O pz 68 -0.392345 8 O pz + 90 0.352416 10 O pz 72 -0.276435 8 O pz + 85 0.157194 10 O py - Vector 43 Occ=2.000000D+00 E=-3.158648D-01 + Vector 43 Occ=2.000000D+00 E=-3.158676D-01 MO Center= 5.9D-01, 9.7D-01, 1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.491745 13 O px 115 0.363299 13 O px - 75 -0.357963 9 O px 79 -0.259930 9 O px + 111 0.491741 13 O px 115 0.363293 13 O px + 75 -0.357971 9 O px 79 -0.259933 9 O px - Vector 44 Occ=2.000000D+00 E=-2.908940D-01 + Vector 44 Occ=2.000000D+00 E=-2.908933D-01 MO Center= -2.4D+00, -6.1D-01, 1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.479295 8 O py 71 0.317435 8 O py - 66 -0.310583 8 O px 51 0.273861 6 C s - 85 0.227753 10 O py 98 0.219286 11 C py - 89 0.212826 10 O py 87 -0.203538 10 O s - 52 -0.199601 6 C px 70 -0.191088 8 O px + 67 0.479288 8 O py 71 0.317430 8 O py + 66 -0.310576 8 O px 51 0.273860 6 C s + 85 0.227751 10 O py 98 0.219286 11 C py + 89 0.212824 10 O py 87 -0.203537 10 O s + 52 -0.199599 6 C px 70 -0.191084 8 O px - Vector 45 Occ=2.000000D+00 E=-2.840948D-01 + Vector 45 Occ=2.000000D+00 E=-2.840964D-01 MO Center= 5.8D-01, 1.6D+00, 9.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.568319 9 O py 80 0.370597 9 O py - 42 -0.234987 5 C s 114 0.218648 13 O s - 117 0.190926 13 O pz 113 0.182571 13 O pz - 107 0.167860 12 C py 40 0.158518 5 C py + 76 0.568309 9 O py 80 0.370589 9 O py + 42 -0.234985 5 C s 114 0.218648 13 O s + 117 0.190920 13 O pz 113 0.182565 13 O pz + 107 0.167859 12 C py 40 0.158516 5 C py - Vector 46 Occ=2.000000D+00 E=-2.754838D-01 + Vector 46 Occ=2.000000D+00 E=-2.754855D-01 MO Center= 4.0D-01, -1.4D+00, -5.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.326298 6 C pz 32 -0.296934 4 C pz - 54 0.237343 6 C pz 14 -0.215387 2 C pz - 36 -0.209919 4 C pz 5 0.204753 1 C pz - 68 -0.204333 8 O pz 72 -0.150544 8 O pz + 50 -0.326301 6 C pz 32 0.296930 4 C pz + 54 -0.237343 6 C pz 14 0.215382 2 C pz + 36 0.209916 4 C pz 5 -0.204759 1 C pz + 68 0.204341 8 O pz 72 0.150549 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.654767D-01 + Vector 47 Occ=2.000000D+00 E=-2.654797D-01 MO Center= 7.7D-01, -1.3D+00, -1.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.308552 7 C pz 23 -0.299625 3 C pz - 14 0.248538 2 C pz 5 -0.236730 1 C pz - 27 -0.216362 3 C pz 18 0.187869 2 C pz - 113 -0.182428 13 O pz 63 0.180622 7 C pz - 9 -0.170345 1 C pz + 59 -0.308551 7 C pz 23 0.299628 3 C pz + 14 -0.248539 2 C pz 5 0.236728 1 C pz + 27 0.216363 3 C pz 18 -0.187869 2 C pz + 113 0.182431 13 O pz 63 -0.180619 7 C pz + 9 0.170342 1 C pz - Vector 48 Occ=0.000000D+00 E=-6.008583D-02 + Vector 48 Occ=0.000000D+00 E=-6.008789D-02 MO Center= -4.1D-01, -1.1D+00, -5.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.321422 4 C pz 95 0.312404 11 C pz - 54 0.288157 6 C pz 32 0.274434 4 C pz - 9 -0.258705 1 C pz 68 -0.259714 8 O pz - 72 -0.253763 8 O pz 99 0.240283 11 C pz - 50 0.227698 6 C pz 59 -0.227449 7 C pz + 36 0.321426 4 C pz 95 0.312402 11 C pz + 54 0.288158 6 C pz 32 0.274437 4 C pz + 9 -0.258693 1 C pz 68 -0.259713 8 O pz + 72 -0.253760 8 O pz 99 0.240278 11 C pz + 50 0.227701 6 C pz 59 -0.227454 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.950544D-02 + Vector 49 Occ=0.000000D+00 E=-1.950849D-02 MO Center= 8.0D-01, -1.1D+00, -3.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.395433 2 C pz 9 0.384803 1 C pz - 27 -0.368061 3 C pz 63 -0.343246 7 C pz - 59 -0.322242 7 C pz 14 0.302183 2 C pz - 5 0.294958 1 C pz 23 -0.278397 3 C pz - 105 0.174026 12 C s 62 -0.163781 7 C py + 18 0.395439 2 C pz 9 0.384807 1 C pz + 27 -0.368053 3 C pz 63 -0.343244 7 C pz + 59 -0.322246 7 C pz 14 0.302190 2 C pz + 5 0.294964 1 C pz 23 -0.278393 3 C pz + 105 0.174029 12 C s 62 -0.163781 7 C py - Vector 50 Occ=0.000000D+00 E=-8.635967D-03 + Vector 50 Occ=0.000000D+00 E=-8.638074D-03 MO Center= 6.5D-01, 1.7D+00, 3.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.544829 12 C px 106 0.471351 12 C px - 79 -0.388488 9 O px 75 -0.383192 9 O px - 129 0.308966 19 H s 133 -0.304295 21 H s - 111 -0.222581 13 O px 61 -0.202487 7 C px - 15 0.198025 2 C s 51 -0.186209 6 C s + 102 0.544836 12 C px 106 0.471353 12 C px + 79 -0.388487 9 O px 75 -0.383193 9 O px + 129 0.308964 19 H s 133 -0.304293 21 H s + 111 -0.222584 13 O px 61 -0.202489 7 C px + 15 0.198023 2 C s 51 -0.186210 6 C s - Vector 51 Occ=0.000000D+00 E= 4.330317D-02 + Vector 51 Occ=0.000000D+00 E= 4.330082D-02 MO Center= -3.4D-01, -1.1D+00, -4.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446388 4 C pz 95 -0.435068 11 C pz - 99 -0.424677 11 C pz 27 -0.334674 3 C pz - 18 -0.304112 2 C pz 54 0.303823 6 C pz - 32 0.283910 4 C pz 72 0.277060 8 O pz - 68 0.250423 8 O pz 50 0.243073 6 C pz + 36 0.446389 4 C pz 95 -0.435070 11 C pz + 99 -0.424671 11 C pz 27 -0.334683 3 C pz + 18 -0.304114 2 C pz 54 0.303809 6 C pz + 32 0.283912 4 C pz 72 0.277058 8 O pz + 68 0.250422 8 O pz 50 0.243065 6 C pz - Vector 52 Occ=0.000000D+00 E= 6.398925D-02 + Vector 52 Occ=0.000000D+00 E= 6.398872D-02 MO Center= -2.6D+00, 8.6D-01, -3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.358899 14 H s 87 -0.787724 10 O s - 96 0.462625 11 C s 88 0.456718 10 O px - 52 0.438319 6 C px 60 -0.388542 7 C s - 42 -0.336196 5 C s 129 0.317175 19 H s - 51 -0.286154 6 C s 84 0.285712 10 O px + 119 1.358887 14 H s 87 -0.787716 10 O s + 96 0.462625 11 C s 88 0.456713 10 O px + 52 0.438315 6 C px 60 -0.388549 7 C s + 42 -0.336178 5 C s 129 0.317164 19 H s + 51 -0.286149 6 C s 84 0.285712 10 O px - Vector 53 Occ=0.000000D+00 E= 8.492307D-02 + Vector 53 Occ=0.000000D+00 E= 8.491984D-02 MO Center= 1.4D+00, -1.5D+00, -1.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.990253 18 H s 123 0.853143 16 H s - 33 -0.790082 4 C s 125 0.789763 17 H s - 24 -0.672276 3 C s 15 -0.555654 2 C s - 121 0.537191 15 H s 6 -0.477466 1 C s - 34 -0.394331 4 C px 42 0.389493 5 C s + 127 0.990276 18 H s 123 0.853148 16 H s + 33 -0.790100 4 C s 125 0.789740 17 H s + 24 -0.672255 3 C s 15 -0.555650 2 C s + 121 0.537142 15 H s 6 -0.477436 1 C s + 34 -0.394342 4 C px 42 0.389481 5 C s - Vector 54 Occ=0.000000D+00 E= 1.103245D-01 + Vector 54 Occ=0.000000D+00 E= 1.103236D-01 MO Center= 6.4D-01, 3.0D+00, -3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.151117 5 C s 133 -1.203167 21 H s - 131 -0.900931 20 H s 129 -0.881070 19 H s - 105 -0.749707 12 C s 114 0.455685 13 O s - 123 -0.429661 16 H s 119 0.329384 14 H s - 16 0.326926 2 C px 44 0.302064 5 C py + 42 2.151102 5 C s 133 -1.203152 21 H s + 131 -0.900961 20 H s 129 -0.881022 19 H s + 105 -0.749720 12 C s 114 0.455717 13 O s + 123 -0.429663 16 H s 119 0.329370 14 H s + 16 0.326930 2 C px 44 0.302061 5 C py - Vector 55 Occ=0.000000D+00 E= 1.316144D-01 + Vector 55 Occ=0.000000D+00 E= 1.316119D-01 MO Center= 9.7D-01, -7.1D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.210299 17 H s 24 -0.982613 3 C s - 123 -0.888597 16 H s 131 0.676976 20 H s - 45 -0.588262 5 C pz 133 -0.560023 21 H s - 121 0.550451 15 H s 26 0.546143 3 C py - 15 0.534355 2 C s 114 -0.474081 13 O s + 125 1.210326 17 H s 24 -0.982638 3 C s + 123 -0.888625 16 H s 131 0.676890 20 H s + 45 -0.588229 5 C pz 133 -0.560037 21 H s + 121 0.550421 15 H s 26 0.546153 3 C py + 15 0.534372 2 C s 114 -0.474072 13 O s - Vector 56 Occ=0.000000D+00 E= 1.389521D-01 + Vector 56 Occ=0.000000D+00 E= 1.389504D-01 MO Center= 7.3D-01, -3.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.968427 16 H s 121 -0.941489 15 H s - 129 -0.769463 19 H s 127 0.749505 18 H s - 33 -0.737157 4 C s 24 0.684720 3 C s - 6 0.664268 1 C s 15 -0.648935 2 C s - 7 -0.566449 1 C px 45 -0.509380 5 C pz + 123 -0.968377 16 H s 121 0.941457 15 H s + 129 0.769460 19 H s 127 -0.749516 18 H s + 33 0.737144 4 C s 24 -0.684748 3 C s + 6 -0.664277 1 C s 15 0.648945 2 C s + 7 0.566429 1 C px 45 0.509384 5 C pz - Vector 57 Occ=0.000000D+00 E= 1.511827D-01 + Vector 57 Occ=0.000000D+00 E= 1.511807D-01 MO Center= 4.2D-01, -7.0D-01, 2.7D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.834000 12 C s 131 -0.616435 20 H s - 33 0.540013 4 C s 54 0.525748 6 C pz - 127 -0.516554 18 H s 44 0.482381 5 C py - 9 -0.476758 1 C pz 27 0.417213 3 C pz - 121 0.395502 15 H s 36 -0.383988 4 C pz + 105 0.833965 12 C s 131 -0.616371 20 H s + 33 0.540047 4 C s 54 0.525758 6 C pz + 127 -0.516613 18 H s 44 0.482346 5 C py + 9 -0.476761 1 C pz 27 0.417205 3 C pz + 121 0.395518 15 H s 36 -0.383974 4 C pz - Vector 58 Occ=0.000000D+00 E= 1.598198D-01 + Vector 58 Occ=0.000000D+00 E= 1.598182D-01 MO Center= 7.9D-01, 6.8D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.285990 20 H s 6 -0.927877 1 C s - 127 -0.891725 18 H s 121 0.826122 15 H s - 45 -0.722468 5 C pz 15 -0.715458 2 C s - 123 0.700409 16 H s 33 0.627261 4 C s - 96 0.555477 11 C s 44 -0.524959 5 C py + 131 1.285994 20 H s 6 -0.927911 1 C s + 127 -0.891840 18 H s 121 0.826067 15 H s + 45 -0.722491 5 C pz 15 -0.715445 2 C s + 123 0.700500 16 H s 33 0.627311 4 C s + 96 0.555457 11 C s 44 -0.524951 5 C py - Vector 59 Occ=0.000000D+00 E= 1.675040D-01 + Vector 59 Occ=0.000000D+00 E= 1.675017D-01 MO Center= 1.3D+00, 4.9D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.203004 18 H s 129 1.066319 19 H s - 16 0.923810 2 C px 43 0.898316 5 C px - 123 -0.865105 16 H s 125 -0.839183 17 H s - 133 -0.842693 21 H s 34 -0.829368 4 C px - 33 -0.768924 4 C s 62 -0.613467 7 C py + 127 1.203063 18 H s 129 1.066070 19 H s + 16 0.923937 2 C px 43 0.898096 5 C px + 123 -0.865262 16 H s 125 -0.839368 17 H s + 133 -0.842457 21 H s 34 -0.829437 4 C px + 33 -0.768932 4 C s 62 -0.613598 7 C py - Vector 60 Occ=0.000000D+00 E= 1.751819D-01 + Vector 60 Occ=0.000000D+00 E= 1.751805D-01 MO Center= 9.6D-01, 1.5D+00, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 1.195048 21 H s 129 -1.110261 19 H s - 43 -1.044395 5 C px 123 -0.903786 16 H s - 127 0.792404 18 H s 125 -0.709909 17 H s - 16 0.685284 2 C px 34 -0.603923 4 C px - 26 -0.582939 3 C py 62 -0.562632 7 C py + 133 1.195197 21 H s 129 -1.110525 19 H s + 43 -1.044591 5 C px 123 -0.903566 16 H s + 127 0.792088 18 H s 125 -0.709735 17 H s + 16 0.685062 2 C px 34 -0.603710 4 C px + 26 -0.582806 3 C py 62 -0.562501 7 C py - Vector 61 Occ=0.000000D+00 E= 1.858483D-01 + Vector 61 Occ=0.000000D+00 E= 1.858463D-01 MO Center= 1.8D-01, -1.2D+00, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.337846 15 H s 105 1.082663 12 C s - 125 -1.058663 17 H s 15 -0.916905 2 C s - 24 0.920887 3 C s 8 0.860132 1 C py - 60 0.857626 7 C s 26 -0.731387 3 C py - 35 0.685671 4 C py 52 -0.622007 6 C px + 121 1.337891 15 H s 105 1.082638 12 C s + 125 -1.058659 17 H s 15 -0.916938 2 C s + 24 0.920884 3 C s 8 0.860126 1 C py + 60 0.857635 7 C s 26 -0.731381 3 C py + 35 0.685673 4 C py 52 -0.621988 6 C px - Vector 62 Occ=0.000000D+00 E= 2.179221D-01 + Vector 62 Occ=0.000000D+00 E= 2.179200D-01 MO Center= 1.6D-01, 6.0D-01, -1.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.824793 12 C s 96 1.369066 11 C s - 15 0.853039 2 C s 6 0.809711 1 C s - 60 -0.766408 7 C s 52 0.665191 6 C px - 44 0.602318 5 C py 24 -0.562580 3 C s - 121 -0.535399 15 H s 78 -0.528555 9 O s + 105 1.824846 12 C s 96 1.368907 11 C s + 15 0.853094 2 C s 6 0.809657 1 C s + 60 -0.766464 7 C s 52 0.665149 6 C px + 44 0.602332 5 C py 24 -0.562635 3 C s + 121 -0.535384 15 H s 78 -0.528567 9 O s - Vector 63 Occ=0.000000D+00 E= 2.342599D-01 + Vector 63 Occ=0.000000D+00 E= 2.342583D-01 MO Center= -4.8D-01, -3.3D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.988976 11 C s 33 -1.231769 4 C s - 60 1.170191 7 C s 51 -1.113770 6 C s - 24 0.892311 3 C s 105 -0.887203 12 C s - 69 -0.810879 8 O s 6 0.784179 1 C s - 42 0.677009 5 C s 17 -0.659251 2 C py + 96 1.988984 11 C s 33 -1.231920 4 C s + 60 1.170335 7 C s 51 -1.113818 6 C s + 24 0.892290 3 C s 105 -0.887007 12 C s + 69 -0.810869 8 O s 6 0.784221 1 C s + 42 0.676834 5 C s 17 -0.659337 2 C py - Vector 64 Occ=0.000000D+00 E= 2.429205D-01 + Vector 64 Occ=0.000000D+00 E= 2.429189D-01 MO Center= 2.3D-01, 1.1D+00, -1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.710292 7 C s 42 -1.590040 5 C s - 107 1.329721 12 C py 44 1.250864 5 C py - 105 1.020561 12 C s 16 0.779109 2 C px - 26 0.642208 3 C py 33 -0.614435 4 C s - 51 -0.590767 6 C s 125 0.589949 17 H s + 60 -1.710200 7 C s 42 1.590109 5 C s + 107 -1.329760 12 C py 44 -1.250912 5 C py + 105 -1.020653 12 C s 16 -0.779078 2 C px + 26 -0.642152 3 C py 33 0.614356 4 C s + 51 0.590660 6 C s 125 -0.589911 17 H s - Vector 65 Occ=0.000000D+00 E= 2.614752D-01 + Vector 65 Occ=0.000000D+00 E= 2.614734D-01 MO Center= 4.6D-02, 7.9D-01, -3.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.361500 12 C py 42 -1.226747 5 C s - 60 -1.042259 7 C s 44 0.959363 5 C py - 6 0.865297 1 C s 62 0.761265 7 C py - 16 -0.702655 2 C px 53 0.679418 6 C py - 123 0.630906 16 H s 78 0.601989 9 O s + 107 1.361489 12 C py 42 -1.226738 5 C s + 60 -1.042303 7 C s 44 0.959365 5 C py + 6 0.865279 1 C s 62 0.761275 7 C py + 16 -0.702663 2 C px 53 0.679389 6 C py + 123 0.630885 16 H s 78 0.601962 9 O s - Vector 66 Occ=0.000000D+00 E= 2.845686D-01 + Vector 66 Occ=0.000000D+00 E= 2.845666D-01 MO Center= -1.4D-01, -1.4D+00, 3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.127023 4 C s 6 -1.513637 1 C s - 96 1.520780 11 C s 25 -1.447166 3 C px - 17 1.117496 2 C py 69 -1.095213 8 O s - 34 -1.008737 4 C px 97 -0.955651 11 C px - 51 0.767411 6 C s 7 -0.721254 1 C px + 33 2.127020 4 C s 6 -1.513629 1 C s + 96 1.520826 11 C s 25 -1.447178 3 C px + 17 1.117501 2 C py 69 -1.095231 8 O s + 34 -1.008730 4 C px 97 -0.955631 11 C px + 51 0.767286 6 C s 7 -0.721285 1 C px - Vector 67 Occ=0.000000D+00 E= 3.169611D-01 + Vector 67 Occ=0.000000D+00 E= 3.169578D-01 MO Center= 9.3D-01, -1.5D+00, 5.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.766955 3 C s 7 -1.536424 1 C px - 35 1.445553 4 C py 15 -1.378383 2 C s - 60 -1.318738 7 C s 53 1.145542 6 C py - 17 1.104905 2 C py 26 1.102179 3 C py - 34 0.991041 4 C px 8 0.951237 1 C py + 24 2.766966 3 C s 7 -1.536439 1 C px + 35 1.446005 4 C py 15 -1.379223 2 C s + 60 -1.318294 7 C s 53 1.144945 6 C py + 17 1.105010 2 C py 26 1.102228 3 C py + 34 0.990915 4 C px 8 0.950581 1 C py - Vector 68 Occ=0.000000D+00 E= 3.200496D-01 - MO Center= 2.3D-01, -1.2D+00, -9.2D-03, r^2= 6.5D+00 + Vector 68 Occ=0.000000D+00 E= 3.200473D-01 + MO Center= 2.3D-01, -1.2D+00, -9.1D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.233121 2 C s 8 1.710544 1 C py - 53 1.582699 6 C py 51 -1.544658 6 C s - 6 1.469829 1 C s 97 -1.367056 11 C px - 60 -1.218271 7 C s 16 -1.131937 2 C px - 35 -1.112714 4 C py 69 -1.036629 8 O s + 15 2.232601 2 C s 8 1.710912 1 C py + 53 1.583107 6 C py 51 -1.544863 6 C s + 6 1.469754 1 C s 97 -1.367026 11 C px + 60 -1.218732 7 C s 16 -1.131966 2 C px + 35 -1.112160 4 C py 69 -1.036585 8 O s - Vector 69 Occ=0.000000D+00 E= 3.464680D-01 + Vector 69 Occ=0.000000D+00 E= 3.464667D-01 MO Center= 5.3D-01, 1.3D+00, 3.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.470454 12 C pz 78 -1.795839 9 O s - 60 1.522641 7 C s 51 1.352526 6 C s - 8 -0.873069 1 C py 116 0.798941 13 O py - 6 -0.776889 1 C s 53 -0.766258 6 C py - 45 -0.753426 5 C pz 17 -0.716294 2 C py + 108 2.470464 12 C pz 78 -1.795860 9 O s + 60 1.522570 7 C s 51 1.352531 6 C s + 8 -0.873032 1 C py 116 0.798923 13 O py + 6 -0.776872 1 C s 53 -0.766207 6 C py + 45 -0.753428 5 C pz 17 -0.716275 2 C py - Vector 70 Occ=0.000000D+00 E= 3.622929D-01 + Vector 70 Occ=0.000000D+00 E= 3.622913D-01 MO Center= -3.3D-01, -4.7D-01, -1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.686377 6 C s 97 -1.887086 11 C px - 33 -1.590752 4 C s 17 -1.445145 2 C py - 52 -1.449512 6 C px 96 -1.236045 11 C s - 61 1.087566 7 C px 35 -0.758930 4 C py - 98 0.748065 11 C py 53 0.738541 6 C py + 51 2.686326 6 C s 97 -1.887066 11 C px + 33 -1.590697 4 C s 17 -1.445141 2 C py + 52 -1.449527 6 C px 96 -1.236043 11 C s + 61 1.087516 7 C px 35 -0.758965 4 C py + 98 0.748087 11 C py 53 0.738512 6 C py - Vector 71 Occ=0.000000D+00 E= 3.936259D-01 + Vector 71 Occ=0.000000D+00 E= 3.936242D-01 MO Center= -1.5D-02, -1.1D+00, -5.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.380252 6 C s 6 2.278181 1 C s - 60 -2.163151 7 C s 25 2.011601 3 C px - 69 -1.466354 8 O s 97 -1.387872 11 C px - 98 -1.376738 11 C py 53 1.303874 6 C py - 61 1.271680 7 C px 35 1.133332 4 C py + 51 2.380297 6 C s 6 2.278162 1 C s + 60 -2.163134 7 C s 25 2.011603 3 C px + 69 -1.466379 8 O s 97 -1.387930 11 C px + 98 -1.376719 11 C py 53 1.303869 6 C py + 61 1.271663 7 C px 35 1.133294 4 C py - Vector 72 Occ=0.000000D+00 E= 4.914301D-01 + Vector 72 Occ=0.000000D+00 E= 4.914295D-01 MO Center= -8.4D-02, -9.6D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.931569 1 C s 15 -1.811649 2 C s - 33 1.598993 4 C s 53 1.594108 6 C py - 24 -1.523433 3 C s 62 -1.243208 7 C py - 8 1.187750 1 C py 16 1.144628 2 C px - 34 -1.148273 4 C px 26 -1.105938 3 C py + 6 1.931813 1 C s 15 -1.811850 2 C s + 33 1.599166 4 C s 53 1.594399 6 C py + 24 -1.523630 3 C s 62 -1.243318 7 C py + 8 1.187981 1 C py 16 1.144835 2 C px + 34 -1.148472 4 C px 26 -1.106086 3 C py - Vector 73 Occ=0.000000D+00 E= 4.985333D-01 + Vector 73 Occ=0.000000D+00 E= 4.985324D-01 MO Center= -1.5D-01, 1.7D-01, 8.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.107295 6 C py 61 2.092884 7 C px - 8 1.651183 1 C py 16 1.470048 2 C px - 6 1.449617 1 C s 34 -1.397534 4 C px - 15 -1.321218 2 C s 24 -1.287210 3 C s - 25 -1.119439 3 C px 33 1.084453 4 C s + 53 2.107242 6 C py 61 2.092888 7 C px + 8 1.651151 1 C py 16 1.469980 2 C px + 6 1.449480 1 C s 34 -1.397472 4 C px + 15 -1.321074 2 C s 24 -1.287067 3 C s + 25 -1.119468 3 C px 33 1.084322 4 C s - Vector 74 Occ=0.000000D+00 E= 5.083879D-01 - MO Center= 7.8D-01, -7.0D-01, -6.6D-03, r^2= 6.6D+00 + Vector 74 Occ=0.000000D+00 E= 5.083853D-01 + MO Center= 7.8D-01, -7.0D-01, -6.5D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.483920 1 C s 53 2.326358 6 C py - 15 -2.259267 2 C s 24 -1.982312 3 C s - 33 1.980493 4 C s 34 -1.836624 4 C px - 8 1.767048 1 C py 16 1.676301 2 C px - 61 1.667796 7 C px 26 -1.595673 3 C py + 6 2.483832 1 C s 53 2.326255 6 C py + 15 -2.259148 2 C s 24 -1.982216 3 C s + 33 1.980396 4 C s 34 -1.836541 4 C px + 8 1.766982 1 C py 16 1.676203 2 C px + 61 1.667685 7 C px 26 -1.595608 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -1253,18 +1261,18 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.607737 0.303869 0.303869 0.000000 - 1 0 1 0 0.162227 0.081113 0.081113 0.000000 - 1 0 0 1 -0.710802 -0.355401 -0.355401 0.000000 + 1 1 0 0 0.607608 0.303804 0.303804 0.000000 + 1 0 1 0 0.162229 0.081114 0.081114 0.000000 + 1 0 0 1 -0.710799 -0.355400 -0.355400 0.000000 - 2 2 0 0 -51.841540 -415.092764 -415.092764 778.343988 - 2 1 1 0 -6.238210 2.453036 2.453036 -11.144281 - 2 1 0 1 -0.303294 1.445310 1.445310 -3.193915 - 2 0 2 0 -45.777435 -623.388293 -623.388293 1200.999151 - 2 0 1 1 -2.476279 4.594257 4.594257 -11.664794 - 2 0 0 2 -60.289308 -86.697133 -86.697133 113.104957 + 2 2 0 0 -51.841739 -415.092864 -415.092864 778.343988 + 2 1 1 0 -6.237922 2.453179 2.453179 -11.144281 + 2 1 0 1 -0.303289 1.445313 1.445313 -3.193915 + 2 0 2 0 -45.777175 -623.388163 -623.388163 1200.999151 + 2 0 1 1 -2.476393 4.594201 4.594201 -11.664794 + 2 0 0 2 -60.289231 -86.697094 -86.697094 113.104957 Parallel integral file used 513 records with 0 large values @@ -1288,39 +1296,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.650139 -4.295548 0.500076 -0.004813 0.008979 -0.001551 - 2 C 3.615743 -1.502803 -0.831483 0.000551 -0.000509 -0.000834 - 3 C 1.731667 -5.439695 0.483952 0.006631 0.004271 -0.002353 - 4 C 3.861124 -4.044614 -0.187774 -0.004476 0.000956 0.000819 - 5 C 1.000090 6.479256 -0.368133 0.000380 -0.005603 -0.007619 - 6 C -0.935130 -1.736564 -0.148713 0.008240 0.002398 -0.001505 - 7 C 1.232212 -0.353329 -0.782527 -0.012607 0.022835 0.010258 - 8 O -5.422301 -1.905059 0.511355 0.026446 0.022613 -0.010605 - 9 O 1.428918 3.224292 2.793254 -0.000293 0.014258 -0.000177 - 10 O -3.773641 1.688953 -0.891303 0.008234 -0.023153 0.004973 - 11 C -3.550662 -0.720157 -0.119767 -0.039060 0.010845 0.001307 - 12 C 1.214080 3.813192 0.566682 0.003595 -0.039551 0.003136 - 13 O 1.144887 2.187041 -1.494997 -0.001437 0.003271 -0.011783 - 14 H -5.592902 2.010836 -0.747421 0.004018 -0.012329 0.003636 - 15 H -2.293337 -5.420800 1.020847 -0.000442 -0.006181 0.001843 - 16 H 5.277622 -0.416879 -1.355515 0.003845 -0.001816 -0.000159 - 17 H 1.918250 -7.421507 0.994469 0.000813 -0.001957 0.000451 - 18 H 5.711706 -4.936535 -0.205173 0.001093 -0.001265 0.000345 - 19 H -0.777768 6.724881 -1.390063 -0.002007 0.000647 0.004279 - 20 H 1.012005 7.772571 1.245956 -0.000701 0.002108 0.001020 + 1 C -0.650139 -4.295548 0.500076 -0.004813 0.008975 -0.001550 + 2 C 3.615743 -1.502803 -0.831483 0.000548 -0.000512 -0.000833 + 3 C 1.731667 -5.439695 0.483952 0.006635 0.004270 -0.002353 + 4 C 3.861124 -4.044614 -0.187774 -0.004476 0.000959 0.000818 + 5 C 1.000090 6.479256 -0.368133 0.000381 -0.005601 -0.007618 + 6 C -0.935130 -1.736564 -0.148713 0.008240 0.002403 -0.001506 + 7 C 1.232212 -0.353329 -0.782527 -0.012601 0.022836 0.010256 + 8 O -5.422301 -1.905059 0.511355 0.026446 0.022613 -0.010604 + 9 O 1.428918 3.224292 2.793254 -0.000293 0.014259 -0.000177 + 10 O -3.773641 1.688953 -0.891303 0.008233 -0.023152 0.004973 + 11 C -3.550662 -0.720157 -0.119767 -0.039060 0.010844 0.001307 + 12 C 1.214080 3.813192 0.566682 0.003594 -0.039553 0.003137 + 13 O 1.144887 2.187041 -1.494997 -0.001437 0.003269 -0.011782 + 14 H -5.592902 2.010836 -0.747421 0.004019 -0.012329 0.003635 + 15 H -2.293337 -5.420800 1.020847 -0.000443 -0.006181 0.001843 + 16 H 5.277622 -0.416879 -1.355515 0.003844 -0.001817 -0.000158 + 17 H 1.918250 -7.421507 0.994469 0.000812 -0.001956 0.000451 + 18 H 5.711706 -4.936535 -0.205173 0.001091 -0.001264 0.000346 + 19 H -0.777768 6.724881 -1.390063 -0.002007 0.000648 0.004279 + 20 H 1.012005 7.772571 1.245956 -0.000701 0.002108 0.001019 21 H 2.607604 6.927176 -1.583443 0.001989 -0.000820 0.004518 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.77 | + | CPU | 0.07 | 15.95 | ---------------------------------------- - | WALL | 0.07 | 17.77 | + | WALL | 0.07 | 15.95 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -648.48659098 0.0D+00 0.03735 0.00694 0.00000 0.00000 113.0 +@ 0 -648.48659096 0.0D+00 0.03735 0.00694 0.00000 0.00000 105.5 @@ -1335,10 +1343,10 @@ rate(mb/s): 0.00e+00 0.00e+00 1 Stretch 1 3 1.39830 0.00356 2 Stretch 1 6 1.40512 -0.00159 3 Stretch 1 15 1.08932 0.00420 - 4 Stretch 2 4 1.39359 -0.00329 + 4 Stretch 2 4 1.39359 -0.00330 5 Stretch 2 7 1.40056 0.00421 6 Stretch 2 16 1.08651 0.00219 - 7 Stretch 3 4 1.39326 -0.00571 + 7 Stretch 3 4 1.39326 -0.00572 8 Stretch 3 17 1.08746 0.00207 9 Stretch 4 18 1.08713 0.00153 10 Stretch 5 12 1.49932 -0.00415 @@ -1506,21 +1514,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 112.0 - Time prior to 1st pass: 112.0 + Time after variat. SCF: 101.7 + Time prior to 1st pass: 101.7 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12911 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.893D+06 #integrals = 2.153D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66358 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -1529,592 +1537,593 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4729758461 -1.42D+03 3.56D-03 8.57D-02 130.2 - d= 0,ls=0.0,diis 2 -648.4930585778 -2.01D-02 8.59D-04 4.08D-03 136.6 - d= 0,ls=0.0,diis 3 -648.4929066353 1.52D-04 5.54D-04 6.72D-03 143.0 - d= 0,ls=0.0,diis 4 -648.4935620778 -6.55D-04 1.61D-04 8.12D-04 149.3 - d= 0,ls=0.0,diis 5 -648.4936439625 -8.19D-05 4.64D-05 4.20D-05 155.7 - d= 0,ls=0.0,diis 6 -648.4936475880 -3.63D-06 1.68D-05 1.00D-05 162.1 - d= 0,ls=0.0,diis 7 -648.4936486182 -1.03D-06 6.37D-06 6.14D-07 168.5 - d= 0,ls=0.0,diis 8 -648.4936486747 -5.66D-08 2.81D-06 1.88D-07 174.8 + d= 0,ls=0.0,diis 1 -648.4729756719 -1.42D+03 3.56D-03 8.57D-02 120.0 + d= 0,ls=0.0,diis 2 -648.4930582535 -2.01D-02 8.60D-04 4.09D-03 125.6 + d= 0,ls=0.0,diis 3 -648.4929061249 1.52D-04 5.54D-04 6.72D-03 131.2 + d= 0,ls=0.0,diis 4 -648.4935621271 -6.56D-04 1.61D-04 8.12D-04 136.9 + d= 0,ls=0.0,diis 5 -648.4936440126 -8.19D-05 4.64D-05 4.21D-05 142.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -648.4936476451 -3.63D-06 1.68D-05 1.00D-05 148.2 + d= 0,ls=0.0,diis 7 -648.4936486759 -1.03D-06 1.31D-05 6.15D-07 153.9 + d= 0,ls=0.0,diis 8 -648.4936484756 2.00D-07 8.57D-06 2.66D-06 159.5 - Total DFT energy = -648.493648674729 - One electron energy = -2413.624115215463 - Coulomb energy = 1080.119714955264 - Exchange-Corr. energy = -86.078256475015 - Nuclear repulsion energy = 771.089008060485 + Total DFT energy = -648.493648475572 + One electron energy = -2413.625939760626 + Coulomb energy = 1080.121323286090 + Exchange-Corr. energy = -86.078479279346 + Nuclear repulsion energy = 771.089447278310 - Numeric. integr. density = 93.999999744416 + Numeric. integr. density = 93.999999743256 - Total iterative time = 62.8s + Total iterative time = 57.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 13 Occ=2.000000D+00 E=-1.020125D+01 + Vector 13 Occ=2.000000D+00 E=-1.020126D+01 MO Center= 5.3D-01, 3.5D+00, -2.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.995339 5 C s - Vector 14 Occ=2.000000D+00 E=-1.114330D+00 + Vector 14 Occ=2.000000D+00 E=-1.114327D+00 MO Center= -8.8D-01, 7.6D-01, 1.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.271771 10 O s 114 0.257134 13 O s - 83 0.255193 10 O s 110 0.220792 13 O s - 92 0.172542 11 C s 74 0.167117 9 O s - 78 0.164141 9 O s 65 0.161190 8 O s - 101 0.156904 12 C s 69 0.152958 8 O s + 87 0.271660 10 O s 114 0.257264 13 O s + 83 0.255091 10 O s 110 0.220911 13 O s + 92 0.172465 11 C s 74 0.167186 9 O s + 78 0.164209 9 O s 65 0.161108 8 O s + 101 0.156980 12 C s 69 0.152886 8 O s - Vector 15 Occ=2.000000D+00 E=-1.108021D+00 + Vector 15 Occ=2.000000D+00 E=-1.108017D+00 MO Center= -7.1D-01, 8.6D-01, 9.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.255995 10 O s 114 -0.249739 13 O s - 83 0.234821 10 O s 110 -0.228236 13 O s - 74 -0.194729 9 O s 78 -0.190196 9 O s - 101 -0.177004 12 C s 65 0.164128 8 O s - 92 0.164730 11 C s + 87 0.256124 10 O s 114 -0.249642 13 O s + 83 0.234942 10 O s 110 -0.228154 13 O s + 74 -0.194633 9 O s 78 -0.190103 9 O s + 101 -0.176930 12 C s 65 0.164194 8 O s + 92 0.164806 11 C s - Vector 16 Occ=2.000000D+00 E=-1.034772D+00 + Vector 16 Occ=2.000000D+00 E=-1.034769D+00 MO Center= 6.3D-01, 1.5D+00, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.367970 13 O s 74 -0.339249 9 O s - 78 -0.334590 9 O s 110 0.295046 13 O s - 104 -0.215859 12 C pz 73 0.153383 9 O s + 114 -0.367946 13 O s 74 0.339265 9 O s + 78 0.334607 9 O s 110 -0.295026 13 O s + 104 0.215865 12 C pz 73 -0.153391 9 O s - Vector 17 Occ=2.000000D+00 E=-1.023488D+00 + Vector 17 Occ=2.000000D+00 E=-1.023480D+00 MO Center= -2.4D+00, -3.2D-01, 1.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.382451 8 O s 65 0.354438 8 O s - 87 -0.345163 10 O s 83 -0.291714 10 O s - 94 -0.183370 11 C py 64 -0.162262 8 O s + 69 0.382458 8 O s 65 0.354444 8 O s + 87 -0.345155 10 O s 83 -0.291707 10 O s + 94 -0.183369 11 C py 64 -0.162266 8 O s - Vector 18 Occ=2.000000D+00 E=-8.829304D-01 + Vector 18 Occ=2.000000D+00 E=-8.829406D-01 MO Center= 6.4D-01, -1.4D+00, -8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201570 6 C s 2 0.180053 1 C s - 56 0.172662 7 C s 11 0.169558 2 C s - 20 0.167236 3 C s 29 0.167902 4 C s + 47 0.201571 6 C s 2 0.180056 1 C s + 56 0.172663 7 C s 11 0.169561 2 C s + 20 0.167235 3 C s 29 0.167900 4 C s - Vector 19 Occ=2.000000D+00 E=-7.914665D-01 + Vector 19 Occ=2.000000D+00 E=-7.914723D-01 MO Center= 5.6D-01, -9.7D-01, -9.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.234991 6 C s 29 -0.233336 4 C s - 33 -0.166552 4 C s 20 -0.159729 3 C s - 51 0.159813 6 C s + 47 -0.235010 6 C s 29 0.233346 4 C s + 33 0.166559 4 C s 20 0.159714 3 C s + 51 -0.159826 6 C s - Vector 20 Occ=2.000000D+00 E=-7.841806D-01 + Vector 20 Occ=2.000000D+00 E=-7.841879D-01 MO Center= 5.7D-01, 1.8D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.197312 1 C s 11 -0.188415 2 C s - 38 0.187987 5 C s 42 0.170510 5 C s - 56 -0.156188 7 C s + 2 0.197322 1 C s 11 -0.188417 2 C s + 38 0.187977 5 C s 42 0.170501 5 C s + 56 -0.156215 7 C s - Vector 21 Occ=2.000000D+00 E=-7.521697D-01 + Vector 21 Occ=2.000000D+00 E=-7.521763D-01 MO Center= 6.6D-01, 9.5D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.269691 5 C s 42 0.248701 5 C s - 20 -0.179374 3 C s + 38 0.269710 5 C s 42 0.248718 5 C s + 20 -0.179364 3 C s - Vector 22 Occ=2.000000D+00 E=-6.812137D-01 + Vector 22 Occ=2.000000D+00 E=-6.812155D-01 MO Center= -2.8D-01, -6.4D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.213930 11 C s 29 0.191964 4 C s - 96 0.176079 11 C s 84 0.169781 10 O px - 85 -0.157580 10 O py + 92 0.213922 11 C s 29 0.191967 4 C s + 96 0.176070 11 C s 84 0.169770 10 O px + 85 -0.157566 10 O py - Vector 23 Occ=2.000000D+00 E=-6.475512D-01 + Vector 23 Occ=2.000000D+00 E=-6.475569D-01 MO Center= 5.6D-01, -2.3D-01, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.255946 13 O py 20 -0.173232 3 C s + 112 0.255940 13 O py 20 -0.173232 3 C s - Vector 24 Occ=2.000000D+00 E=-6.121415D-01 + Vector 24 Occ=2.000000D+00 E=-6.121470D-01 MO Center= 1.2D-02, -7.2D-01, -1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.209074 7 C px 85 -0.184467 10 O py - 48 -0.161248 6 C px + 57 0.209064 7 C px 85 -0.184455 10 O py + 48 -0.161279 6 C px - Vector 25 Occ=2.000000D+00 E=-5.903178D-01 + Vector 25 Occ=2.000000D+00 E=-5.903216D-01 MO Center= 1.3D-01, -2.4D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.201400 13 O py 58 -0.187356 7 C py - 85 -0.176344 10 O py 94 0.162735 11 C py + 112 -0.201404 13 O py 58 0.187350 7 C py + 85 0.176357 10 O py 94 -0.162733 11 C py - Vector 26 Occ=2.000000D+00 E=-5.323727D-01 + Vector 26 Occ=2.000000D+00 E=-5.323759D-01 MO Center= 9.9D-02, -1.1D+00, -1.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.194839 3 C py 94 0.189788 11 C py - 13 -0.184442 2 C py 85 -0.179050 10 O py - 124 -0.161026 17 H s 48 0.153921 6 C px + 22 -0.194849 3 C py 94 -0.189788 11 C py + 13 0.184447 2 C py 85 0.179059 10 O py + 124 0.161028 17 H s 48 -0.153917 6 C px - Vector 27 Occ=2.000000D+00 E=-5.080548D-01 + Vector 27 Occ=2.000000D+00 E=-5.080588D-01 MO Center= 3.6D-01, -7.7D-01, -6.7D-03, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.206315 4 C px 57 -0.203444 7 C px - 69 0.196025 8 O s 4 -0.162899 1 C py - 12 0.161920 2 C px 111 -0.150444 13 O px + 30 0.206327 4 C px 57 -0.203482 7 C px + 69 0.196000 8 O s 4 -0.162922 1 C py + 12 0.161948 2 C px 111 -0.150454 13 O px - Vector 28 Occ=2.000000D+00 E=-4.977874D-01 + Vector 28 Occ=2.000000D+00 E=-4.977886D-01 MO Center= 5.5D-01, 2.0D+00, 1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.287100 12 C py 76 0.206849 9 O py - 41 0.202394 5 C pz 40 -0.197508 5 C py - 105 0.162075 12 C s 78 -0.155683 9 O s - 101 0.155826 12 C s + 103 0.287123 12 C py 76 0.206843 9 O py + 41 0.202404 5 C pz 40 -0.197539 5 C py + 105 0.162089 12 C s 78 -0.155678 9 O s + 101 0.155836 12 C s - Vector 29 Occ=2.000000D+00 E=-4.837194D-01 + Vector 29 Occ=2.000000D+00 E=-4.837220D-01 MO Center= 6.2D-01, -4.0D-01, -6.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.198377 4 C px 31 -0.173767 4 C py - 126 0.166630 18 H s 85 -0.154414 10 O py + 30 0.198379 4 C px 31 -0.173798 4 C py + 126 0.166641 18 H s 85 -0.154423 10 O py - Vector 30 Occ=2.000000D+00 E=-4.708042D-01 + Vector 30 Occ=2.000000D+00 E=-4.708037D-01 MO Center= 5.3D-01, 1.0D+00, 3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.296941 9 O s 77 0.262258 9 O pz - 113 -0.227362 13 O pz 104 -0.163537 12 C pz - 74 0.155371 9 O s + 78 0.296919 9 O s 77 0.262207 9 O pz + 113 -0.227374 13 O pz 104 -0.163492 12 C pz + 74 0.155355 9 O s - Vector 31 Occ=2.000000D+00 E=-4.691700D-01 - MO Center= -1.4D+00, -7.0D-01, -7.9D-03, r^2= 5.5D+00 + Vector 31 Occ=2.000000D+00 E=-4.691676D-01 + MO Center= -1.4D+00, -7.0D-01, -7.8D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.278986 8 O s 84 0.268405 10 O px - 67 -0.228113 8 O py 87 0.222447 10 O s - 66 -0.181009 8 O px 57 0.165264 7 C px - 93 0.165474 11 C px 65 0.161629 8 O s - 88 0.156782 10 O px 12 -0.154579 2 C px + 69 0.278962 8 O s 84 0.268383 10 O px + 67 -0.228068 8 O py 87 0.222415 10 O s + 66 -0.181009 8 O px 57 0.165222 7 C px + 93 0.165399 11 C px 65 0.161617 8 O s + 88 0.156773 10 O px 12 -0.154575 2 C px - Vector 32 Occ=2.000000D+00 E=-4.607997D-01 + Vector 32 Occ=2.000000D+00 E=-4.608005D-01 MO Center= 2.4D-01, 1.4D+00, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.274142 5 C px 102 0.226151 12 C px - 75 0.159871 9 O px 69 0.154806 8 O s + 39 0.274155 5 C px 102 0.226154 12 C px + 75 0.159862 9 O px 69 0.154937 8 O s - Vector 33 Occ=2.000000D+00 E=-4.516074D-01 - MO Center= 4.8D-01, -1.2D+00, -7.0D-02, r^2= 5.7D+00 + Vector 33 Occ=2.000000D+00 E=-4.516151D-01 + MO Center= 4.8D-01, -1.2D+00, -6.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.243264 1 C py 12 0.238741 2 C px - 122 0.199378 16 H s 13 0.191991 2 C py - 3 0.184558 1 C px 120 -0.178536 15 H s - 123 0.156010 16 H s + 4 0.243293 1 C py 12 0.238758 2 C px + 122 0.199403 16 H s 13 0.192031 2 C py + 3 0.184562 1 C px 120 -0.178552 15 H s + 123 0.156023 16 H s - Vector 34 Occ=2.000000D+00 E=-4.493465D-01 + Vector 34 Occ=2.000000D+00 E=-4.493420D-01 MO Center= -1.4D+00, 1.2D-01, 6.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.321372 11 C pz 86 0.291790 10 O pz - 68 0.246857 8 O pz 90 0.185872 10 O pz - 99 0.172425 11 C pz + 95 0.321428 11 C pz 86 0.291861 10 O pz + 68 0.246917 8 O pz 90 0.185918 10 O pz + 99 0.172469 11 C pz - Vector 35 Occ=2.000000D+00 E=-4.174178D-01 + Vector 35 Occ=2.000000D+00 E=-4.174223D-01 MO Center= 5.6D-01, 2.7D+00, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.342655 5 C pz 130 0.263082 20 H s - 40 0.215048 5 C py 131 0.215161 20 H s + 41 0.342632 5 C pz 130 0.263078 20 H s + 40 0.215067 5 C py 131 0.215159 20 H s - Vector 36 Occ=2.000000D+00 E=-4.070441D-01 + Vector 36 Occ=2.000000D+00 E=-4.070457D-01 MO Center= 5.6D-01, 7.1D-02, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270814 9 O pz 104 -0.202446 12 C pz - 113 0.195331 13 O pz 22 0.190202 3 C py - 81 0.151169 9 O pz + 77 0.270841 9 O pz 104 -0.202458 12 C pz + 113 0.195291 13 O pz 22 0.190185 3 C py + 81 0.151182 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.009085D-01 + Vector 37 Occ=2.000000D+00 E=-4.009059D-01 MO Center= -1.2D+00, 1.9D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.283792 10 O px 66 0.281526 8 O px - 85 0.197326 10 O py 53 -0.181870 6 C py - 97 0.181879 11 C px 87 0.177810 10 O s - 70 0.172651 8 O px 51 -0.171660 6 C s - 94 -0.160421 11 C py 88 0.151367 10 O px + 84 0.283764 10 O px 66 0.281522 8 O px + 85 0.197335 10 O py 53 -0.181862 6 C py + 97 0.181902 11 C px 87 0.177787 10 O s + 70 0.172647 8 O px 51 -0.171663 6 C s + 94 -0.160433 11 C py 88 0.151349 10 O px - Vector 38 Occ=2.000000D+00 E=-3.942536D-01 + Vector 38 Occ=2.000000D+00 E=-3.942566D-01 MO Center= 7.0D-01, 6.0D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.242183 13 O px 39 -0.237552 5 C px - 21 -0.209832 3 C px 30 0.183468 4 C px - 3 0.181515 1 C px 75 0.166771 9 O px + 111 -0.242204 13 O px 39 0.237550 5 C px + 21 0.209824 3 C px 30 -0.183449 4 C px + 3 -0.181507 1 C px 75 -0.166729 9 O px - Vector 39 Occ=2.000000D+00 E=-3.837207D-01 + Vector 39 Occ=2.000000D+00 E=-3.837268D-01 MO Center= 5.9D-01, -1.3D+00, -2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.213699 4 C py 4 0.189243 1 C py - 22 -0.180068 3 C py 23 0.173636 3 C pz - 14 0.170675 2 C pz 13 -0.154233 2 C py - 124 0.154075 17 H s + 31 0.213698 4 C py 4 0.189237 1 C py + 22 -0.180070 3 C py 23 0.173641 3 C pz + 14 0.170678 2 C pz 13 -0.154231 2 C py + 124 0.154073 17 H s - Vector 40 Occ=2.000000D+00 E=-3.703960D-01 + Vector 40 Occ=2.000000D+00 E=-3.703966D-01 MO Center= 2.4D-01, -2.2D-02, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.273830 9 O px 57 -0.189050 7 C px - 21 0.185261 3 C px 102 0.184048 12 C px - 30 -0.182515 4 C px 3 -0.180471 1 C px - 79 0.175171 9 O px 93 -0.154945 11 C px + 75 0.273830 9 O px 57 -0.189039 7 C px + 21 0.185226 3 C px 102 0.184074 12 C px + 30 -0.182471 4 C px 3 -0.180437 1 C px + 79 0.175171 9 O px 93 -0.154963 11 C px - Vector 41 Occ=2.000000D+00 E=-3.627664D-01 + Vector 41 Occ=2.000000D+00 E=-3.627712D-01 MO Center= 6.4D-01, -4.5D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.284833 13 O pz 117 0.194548 13 O pz - 32 -0.185854 4 C pz 5 -0.184821 1 C pz - 112 -0.175006 13 O py 77 0.154534 9 O pz + 113 0.284849 13 O pz 117 0.194556 13 O pz + 32 -0.185849 4 C pz 5 -0.184819 1 C pz + 112 -0.175001 13 O py 77 0.154561 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.213984D-01 + Vector 42 Occ=2.000000D+00 E=-3.213925D-01 MO Center= -2.1D+00, -5.9D-02, -9.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.464842 10 O pz 68 -0.382794 8 O pz - 90 0.361773 10 O pz 72 -0.271341 8 O pz + 86 0.464839 10 O pz 68 -0.382776 8 O pz + 90 0.361771 10 O pz 72 -0.271329 8 O pz - Vector 43 Occ=2.000000D+00 E=-3.091377D-01 + Vector 43 Occ=2.000000D+00 E=-3.091375D-01 MO Center= 5.9D-01, 1.1D+00, 8.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.499745 13 O px 115 0.370805 13 O px - 75 -0.360117 9 O px 79 -0.261045 9 O px + 111 0.499733 13 O px 115 0.370794 13 O px + 75 -0.360133 9 O px 79 -0.261056 9 O px - Vector 44 Occ=2.000000D+00 E=-2.865383D-01 + Vector 44 Occ=2.000000D+00 E=-2.865316D-01 MO Center= -1.0D+00, 2.2D-01, 5.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.375500 9 O py 67 -0.357685 8 O py - 66 0.250183 8 O px 80 0.242187 9 O py - 71 -0.237201 8 O py 51 -0.202854 6 C s - 85 -0.170826 10 O py 98 -0.167237 11 C py - 89 -0.164234 10 O py 52 0.160045 6 C px + 76 -0.375708 9 O py 67 0.357509 8 O py + 66 -0.250040 8 O px 80 -0.242322 9 O py + 71 0.237084 8 O py 51 0.202753 6 C s + 85 0.170734 10 O py 98 0.167166 11 C py + 89 0.164146 10 O py 52 -0.159996 6 C px - Vector 45 Occ=2.000000D+00 E=-2.841921D-01 + Vector 45 Occ=2.000000D+00 E=-2.841859D-01 MO Center= -8.0D-01, 3.6D-01, 5.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.403607 9 O py 67 0.323179 8 O py - 80 0.261026 9 O py 66 -0.236267 8 O px - 71 0.216826 8 O py 51 0.196236 6 C s - 42 -0.174803 5 C s 85 0.159460 10 O py - 114 0.154388 13 O s 89 0.152644 10 O py + 76 0.403364 9 O py 67 0.323383 8 O py + 80 0.260870 9 O py 66 -0.236401 8 O px + 71 0.216962 8 O py 51 0.196361 6 C s + 42 -0.174725 5 C s 85 0.159552 10 O py + 114 0.154306 13 O s 89 0.152734 10 O py - Vector 46 Occ=2.000000D+00 E=-2.739687D-01 + Vector 46 Occ=2.000000D+00 E=-2.739750D-01 MO Center= 3.3D-01, -1.5D+00, -4.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.313749 6 C pz 32 -0.285555 4 C pz - 14 -0.247360 2 C pz 5 0.240610 1 C pz - 54 0.230269 6 C pz 68 -0.227477 8 O pz - 36 -0.203053 4 C pz 18 -0.173036 2 C pz - 72 -0.166116 8 O pz 9 0.155548 1 C pz + 50 -0.313725 6 C pz 32 0.285535 4 C pz + 14 0.247389 2 C pz 5 -0.240639 1 C pz + 54 -0.230248 6 C pz 68 0.227504 8 O pz + 36 0.203039 4 C pz 18 0.173056 2 C pz + 72 0.166133 8 O pz 9 -0.155565 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.626628D-01 - MO Center= 7.4D-01, -8.4D-01, -5.7D-05, r^2= 4.8D+00 + Vector 47 Occ=2.000000D+00 E=-2.626686D-01 + MO Center= 7.4D-01, -8.4D-01, 9.7D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.288411 3 C pz 59 -0.287364 7 C pz - 113 0.250603 13 O pz 14 -0.214734 2 C pz - 27 0.208364 3 C pz 117 0.205338 13 O pz - 5 0.191597 1 C pz 76 0.183204 9 O py - 63 -0.171153 7 C pz 18 -0.164363 2 C pz + 23 0.288391 3 C pz 59 -0.287335 7 C pz + 113 0.250645 13 O pz 14 -0.214682 2 C pz + 27 0.208347 3 C pz 117 0.205378 13 O pz + 5 0.191542 1 C pz 76 0.183320 9 O py + 63 -0.171139 7 C pz 18 -0.164323 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.544299D-02 + Vector 48 Occ=0.000000D+00 E=-6.544349D-02 MO Center= -5.0D-01, -1.1D+00, -3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.335413 11 C pz 36 0.314221 4 C pz - 68 -0.276868 8 O pz 32 0.271962 4 C pz - 54 0.273304 6 C pz 72 -0.264069 8 O pz - 9 -0.251064 1 C pz 99 0.250267 11 C pz - 59 -0.230340 7 C pz 63 -0.227168 7 C pz + 95 0.335380 11 C pz 36 0.314243 4 C pz + 68 -0.276854 8 O pz 32 0.271977 4 C pz + 54 0.273332 6 C pz 72 -0.264054 8 O pz + 9 -0.251069 1 C pz 99 0.250238 11 C pz + 59 -0.230341 7 C pz 63 -0.227167 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.893560D-02 + Vector 49 Occ=0.000000D+00 E=-1.894340D-02 MO Center= 8.0D-01, -1.1D+00, -1.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.396056 2 C pz 9 0.392669 1 C pz - 27 -0.373039 3 C pz 63 -0.342005 7 C pz - 59 -0.320709 7 C pz 14 0.303454 2 C pz - 5 0.298539 1 C pz 23 -0.280227 3 C pz - 102 0.179817 12 C px 106 0.168423 12 C px + 18 0.396097 2 C pz 9 0.392710 1 C pz + 27 -0.373088 3 C pz 63 -0.342069 7 C pz + 59 -0.320765 7 C pz 14 0.303497 2 C pz + 5 0.298579 1 C pz 23 -0.280268 3 C pz + 102 0.179605 12 C px 106 0.168243 12 C px - Vector 50 Occ=0.000000D+00 E=-1.002654D-02 + Vector 50 Occ=0.000000D+00 E=-1.002534D-02 MO Center= 6.4D-01, 1.7D+00, 4.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.537615 12 C px 106 0.452671 12 C px - 79 -0.381718 9 O px 75 -0.379055 9 O px - 129 0.317199 19 H s 133 -0.314211 21 H s - 61 -0.216844 7 C px 15 0.215642 2 C s - 111 -0.214711 13 O px 51 -0.198466 6 C s + 102 0.537683 12 C px 106 0.452732 12 C px + 79 -0.381781 9 O px 75 -0.379116 9 O px + 129 0.317235 19 H s 133 -0.314254 21 H s + 61 -0.216889 7 C px 15 0.215649 2 C s + 111 -0.214729 13 O px 51 -0.198498 6 C s - Vector 51 Occ=0.000000D+00 E= 3.649011D-02 + Vector 51 Occ=0.000000D+00 E= 3.648921D-02 MO Center= -2.8D-01, -1.2D+00, -3.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.450007 4 C pz 95 -0.434684 11 C pz - 99 -0.417429 11 C pz 27 -0.327080 3 C pz - 54 0.327689 6 C pz 18 -0.305374 2 C pz - 32 0.291605 4 C pz 50 0.265632 6 C pz - 72 0.264780 8 O pz 68 0.246164 8 O pz + 36 0.450000 4 C pz 95 -0.434697 11 C pz + 99 -0.417440 11 C pz 27 -0.327092 3 C pz + 54 0.327645 6 C pz 18 -0.305369 2 C pz + 32 0.291598 4 C pz 50 0.265604 6 C pz + 72 0.264796 8 O pz 68 0.246179 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.610550D-02 + Vector 52 Occ=0.000000D+00 E= 5.610689D-02 MO Center= -2.6D+00, 9.4D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.305235 14 H s 87 -0.827778 10 O s - 96 0.527102 11 C s 88 0.439016 10 O px - 52 0.431917 6 C px 60 -0.392368 7 C s - 129 0.307178 19 H s 42 -0.283328 5 C s - 51 -0.278378 6 C s 84 0.277949 10 O px + 119 1.305214 14 H s 87 -0.827760 10 O s + 96 0.527120 11 C s 88 0.439007 10 O px + 52 0.431928 6 C px 60 -0.392396 7 C s + 129 0.307178 19 H s 42 -0.283308 5 C s + 51 -0.278382 6 C s 84 0.277945 10 O px - Vector 53 Occ=0.000000D+00 E= 8.048444D-02 + Vector 53 Occ=0.000000D+00 E= 8.047962D-02 MO Center= 1.2D+00, -8.7D-01, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.872732 18 H s 123 0.787295 16 H s - 33 -0.732012 4 C s 125 0.635326 17 H s - 42 0.615172 5 C s 24 -0.610202 3 C s - 114 0.534262 13 O s 121 0.467951 15 H s - 15 -0.444109 2 C s 131 -0.445599 20 H s + 127 0.872719 18 H s 123 0.787304 16 H s + 33 -0.731998 4 C s 125 0.635297 17 H s + 42 0.615171 5 C s 24 -0.610173 3 C s + 114 0.534259 13 O s 121 0.467903 15 H s + 15 -0.444107 2 C s 131 -0.445593 20 H s - Vector 54 Occ=0.000000D+00 E= 1.068995D-01 + Vector 54 Occ=0.000000D+00 E= 1.068974D-01 MO Center= 8.0D-01, 2.4D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.044456 5 C s 133 -1.074251 21 H s - 131 -0.920407 20 H s 129 -0.782950 19 H s - 105 -0.723022 12 C s 123 -0.488107 16 H s - 125 -0.486563 17 H s 114 0.471304 13 O s - 127 -0.416828 18 H s 33 0.332311 4 C s + 42 2.044370 5 C s 133 -1.074160 21 H s + 131 -0.920483 20 H s 129 -0.782818 19 H s + 105 -0.723015 12 C s 123 -0.488119 16 H s + 125 -0.486632 17 H s 114 0.471362 13 O s + 127 -0.416888 18 H s 33 0.332342 4 C s - Vector 55 Occ=0.000000D+00 E= 1.233360D-01 + Vector 55 Occ=0.000000D+00 E= 1.233326D-01 MO Center= 8.0D-01, 3.1D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 0.988054 17 H s 133 -0.859378 21 H s - 129 -0.827607 19 H s 42 0.703042 5 C s - 45 -0.677743 5 C pz 24 -0.672534 3 C s - 127 0.583811 18 H s 114 -0.537178 13 O s - 26 0.475704 3 C py 60 0.414258 7 C s + 125 0.988054 17 H s 133 -0.859488 21 H s + 129 -0.827638 19 H s 42 0.703255 5 C s + 45 -0.677717 5 C pz 24 -0.672568 3 C s + 127 0.583773 18 H s 114 -0.537110 13 O s + 26 0.475691 3 C py 60 0.414243 7 C s - Vector 56 Occ=0.000000D+00 E= 1.387472D-01 + Vector 56 Occ=0.000000D+00 E= 1.387428D-01 MO Center= 1.0D+00, -1.4D+00, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.284180 16 H s 24 1.043723 3 C s - 121 -0.952535 15 H s 15 -0.912772 2 C s - 125 -0.908707 17 H s 33 -0.626345 4 C s - 6 0.585574 1 C s 127 0.581397 18 H s - 7 -0.576128 1 C px 129 -0.515989 19 H s + 123 1.284158 16 H s 24 1.043730 3 C s + 121 -0.952460 15 H s 15 -0.912806 2 C s + 125 -0.908718 17 H s 33 -0.626288 4 C s + 6 0.585532 1 C s 127 0.581346 18 H s + 7 -0.576097 1 C px 129 -0.516012 19 H s - Vector 57 Occ=0.000000D+00 E= 1.494749D-01 + Vector 57 Occ=0.000000D+00 E= 1.494696D-01 MO Center= 4.5D-01, -4.0D-01, 6.6D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.794270 20 H s 105 -0.766347 12 C s - 44 -0.540516 5 C py 54 -0.502379 6 C pz - 9 0.463501 1 C pz 33 -0.463427 4 C s - 127 0.445038 18 H s 27 -0.405585 3 C pz - 36 0.379130 4 C pz 18 -0.348243 2 C pz + 131 -0.794079 20 H s 105 0.766199 12 C s + 44 0.540383 5 C py 54 0.502407 6 C pz + 9 -0.463516 1 C pz 33 0.463450 4 C s + 127 -0.445071 18 H s 27 0.405590 3 C pz + 36 -0.379123 4 C pz 18 0.348231 2 C pz - Vector 58 Occ=0.000000D+00 E= 1.574152D-01 + Vector 58 Occ=0.000000D+00 E= 1.574116D-01 MO Center= 6.2D-01, 1.4D+00, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.402444 20 H s 127 -0.717022 18 H s - 6 -0.695262 1 C s 45 -0.697733 5 C pz - 44 -0.655007 5 C py 96 0.655099 11 C s - 121 0.650771 15 H s 133 -0.629013 21 H s - 33 0.487759 4 C s 15 -0.468561 2 C s + 131 1.402523 20 H s 127 -0.717054 18 H s + 6 -0.695286 1 C s 45 -0.697781 5 C pz + 44 -0.655053 5 C py 96 0.655019 11 C s + 121 0.650751 15 H s 133 -0.629056 21 H s + 33 0.487772 4 C s 15 -0.468487 2 C s - Vector 59 Occ=0.000000D+00 E= 1.652637D-01 + Vector 59 Occ=0.000000D+00 E= 1.652601D-01 MO Center= 1.5D+00, 4.3D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.329086 18 H s 129 1.111087 19 H s - 123 -0.946936 16 H s 43 0.914916 5 C px - 33 -0.878471 4 C s 16 0.865111 2 C px - 34 -0.863379 4 C px 133 -0.840432 21 H s - 6 0.755776 1 C s 125 -0.627489 17 H s + 127 1.329384 18 H s 129 1.110648 19 H s + 123 -0.947367 16 H s 43 0.914518 5 C px + 33 -0.878678 4 C s 16 0.865376 2 C px + 34 -0.863597 4 C px 133 -0.839968 21 H s + 6 0.755928 1 C s 125 -0.627684 17 H s - Vector 60 Occ=0.000000D+00 E= 1.712218D-01 + Vector 60 Occ=0.000000D+00 E= 1.712189D-01 MO Center= 1.1D+00, 1.7D+00, -4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 1.083968 21 H s 129 -1.068528 19 H s - 123 -1.049456 16 H s 43 -0.953144 5 C px - 127 0.772211 18 H s 16 0.668123 2 C px - 15 0.652579 2 C s 34 -0.591910 4 C px - 105 -0.591321 12 C s 62 -0.500761 7 C py + 133 -1.084282 21 H s 129 1.069045 19 H s + 123 1.049009 16 H s 43 0.953532 5 C px + 127 -0.771668 18 H s 16 -0.667708 2 C px + 15 -0.652535 2 C s 34 0.591533 4 C px + 105 0.591195 12 C s 62 0.500531 7 C py - Vector 61 Occ=0.000000D+00 E= 1.826238D-01 + Vector 61 Occ=0.000000D+00 E= 1.826211D-01 MO Center= -1.3D-02, -2.0D+00, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.497599 15 H s 125 -1.271398 17 H s - 60 1.010225 7 C s 15 -0.937384 2 C s - 24 0.892678 3 C s 26 -0.892524 3 C py - 8 0.837437 1 C py 105 0.821442 12 C s - 7 0.743528 1 C px 35 0.661678 4 C py + 121 1.497691 15 H s 125 -1.271365 17 H s + 60 1.010235 7 C s 15 -0.937426 2 C s + 24 0.892685 3 C s 26 -0.892486 3 C py + 8 0.837420 1 C py 105 0.821412 12 C s + 7 0.743561 1 C px 35 0.661666 4 C py - Vector 62 Occ=0.000000D+00 E= 2.080623D-01 + Vector 62 Occ=0.000000D+00 E= 2.080647D-01 MO Center= -1.2D+00, -3.2D-01, -2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.000639 11 C s 6 1.248842 1 C s - 121 -0.867713 15 H s 52 0.855010 6 C px - 105 0.835784 12 C s 33 -0.768250 4 C s - 51 -0.648300 6 C s 89 0.603867 10 O py - 87 -0.536488 10 O s 15 0.508334 2 C s + 96 2.000531 11 C s 6 1.248854 1 C s + 121 -0.867632 15 H s 52 0.854982 6 C px + 105 0.836210 12 C s 33 -0.768272 4 C s + 51 -0.648310 6 C s 89 0.603804 10 O py + 87 -0.536431 10 O s 15 0.508386 2 C s - Vector 63 Occ=0.000000D+00 E= 2.229264D-01 + Vector 63 Occ=0.000000D+00 E= 2.229243D-01 MO Center= 2.4D-01, 1.6D+00, -1.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.079986 12 C s 42 -1.225533 5 C s - 44 1.032642 5 C py 24 -0.790485 3 C s - 96 -0.756282 11 C s 45 -0.740941 5 C pz - 107 0.671219 12 C py 15 0.654040 2 C s - 60 -0.640575 7 C s 116 -0.524532 13 O py + 105 2.079869 12 C s 42 -1.225473 5 C s + 44 1.032598 5 C py 24 -0.790497 3 C s + 96 -0.756655 11 C s 45 -0.740866 5 C pz + 107 0.671168 12 C py 15 0.653987 2 C s + 60 -0.640617 7 C s 116 -0.524503 13 O py - Vector 64 Occ=0.000000D+00 E= 2.385471D-01 + Vector 64 Occ=0.000000D+00 E= 2.385446D-01 MO Center= 1.1D-01, -6.7D-01, -8.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.116901 7 C s 33 -1.080020 4 C s - 51 -1.000986 6 C s 16 0.986591 2 C px - 26 0.917081 3 C py 125 0.813591 17 H s - 17 -0.708001 2 C py 62 -0.682554 7 C py - 98 -0.666048 11 C py 42 -0.629274 5 C s + 60 2.116989 7 C s 33 -1.080126 4 C s + 51 -1.000964 6 C s 16 0.986653 2 C px + 26 0.917109 3 C py 125 0.813601 17 H s + 17 -0.708069 2 C py 62 -0.682635 7 C py + 98 -0.665993 11 C py 42 -0.629321 5 C s - Vector 65 Occ=0.000000D+00 E= 2.691810D-01 + Vector 65 Occ=0.000000D+00 E= 2.691804D-01 MO Center= 4.1D-01, 1.2D+00, 8.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.575660 12 C py 42 -1.408066 5 C s - 44 0.993235 5 C py 53 0.725954 6 C py - 78 0.719766 9 O s 6 0.680824 1 C s - 24 0.627285 3 C s 8 0.588893 1 C py - 123 0.590156 16 H s 45 -0.584465 5 C pz + 107 1.575611 12 C py 42 -1.408018 5 C s + 44 0.993196 5 C py 53 0.726040 6 C py + 78 0.719696 9 O s 6 0.681001 1 C s + 24 0.627291 3 C s 8 0.588937 1 C py + 123 0.590166 16 H s 45 -0.584473 5 C pz - Vector 66 Occ=0.000000D+00 E= 2.779254D-01 - MO Center= -1.3D-03, -1.3D+00, 4.8D-02, r^2= 7.9D+00 + Vector 66 Occ=0.000000D+00 E= 2.779229D-01 + MO Center= -1.4D-03, -1.2D+00, 4.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.996558 4 C s 6 -1.491204 1 C s - 25 -1.395416 3 C px 17 1.003603 2 C py - 34 -0.995638 4 C px 96 0.953300 11 C s - 51 0.944655 6 C s 97 -0.874606 11 C px - 69 -0.852220 8 O s 7 -0.612760 1 C px + 33 1.996486 4 C s 6 -1.491207 1 C s + 25 -1.395397 3 C px 17 1.003580 2 C py + 34 -0.995570 4 C px 96 0.953485 11 C s + 51 0.944409 6 C s 97 -0.874479 11 C px + 69 -0.852198 8 O s 7 -0.612867 1 C px - Vector 67 Occ=0.000000D+00 E= 3.089588D-01 + Vector 67 Occ=0.000000D+00 E= 3.089547D-01 MO Center= 7.4D-01, -5.7D-01, 2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.422469 3 C s 108 1.395765 12 C pz - 7 -1.328352 1 C px 78 -1.249571 9 O s - 35 1.068294 4 C py 26 1.061636 3 C py - 53 1.006026 6 C py 8 0.969510 1 C py - 34 0.934594 4 C px 15 -0.854762 2 C s + 24 2.422791 3 C s 108 1.395393 12 C pz + 7 -1.328579 1 C px 78 -1.249312 9 O s + 35 1.068767 4 C py 26 1.061763 3 C py + 53 1.005824 6 C py 8 0.969266 1 C py + 34 0.934598 4 C px 15 -0.855428 2 C s - Vector 68 Occ=0.000000D+00 E= 3.174888D-01 + Vector 68 Occ=0.000000D+00 E= 3.174835D-01 MO Center= 5.4D-01, -1.1D+00, -1.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.414508 2 C s 35 -1.459880 4 C py - 6 1.258928 1 C s 97 -1.240776 11 C px - 8 1.106571 1 C py 52 -1.058042 6 C px - 16 -1.014735 2 C px 51 -0.985609 6 C s - 61 -0.986299 7 C px 53 0.957371 6 C py + 15 2.414245 2 C s 35 -1.459539 4 C py + 6 1.258717 1 C s 97 -1.240890 11 C px + 8 1.106927 1 C py 52 -1.058040 6 C px + 16 -1.014769 2 C px 51 -0.985902 6 C s + 61 -0.986341 7 C px 53 0.957629 6 C py - Vector 69 Occ=0.000000D+00 E= 3.355249D-01 + Vector 69 Occ=0.000000D+00 E= 3.355217D-01 MO Center= 4.1D-01, 4.8D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 1.953870 12 C pz 60 1.940417 7 C s - 53 -1.533111 6 C py 8 -1.437810 1 C py - 78 -1.351225 9 O s 51 1.134646 6 C s - 24 -1.125954 3 C s 6 -0.942972 1 C s - 116 0.905935 13 O py 7 0.670468 1 C px + 108 1.954010 12 C pz 60 1.940294 7 C s + 53 -1.532915 6 C py 8 -1.437705 1 C py + 78 -1.351364 9 O s 51 1.134768 6 C s + 24 -1.125821 3 C s 6 -0.942904 1 C s + 116 0.905915 13 O py 7 0.670399 1 C px - Vector 70 Occ=0.000000D+00 E= 3.549772D-01 + Vector 70 Occ=0.000000D+00 E= 3.549760D-01 MO Center= -2.5D-01, -8.1D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.999063 6 C s 33 -1.762220 4 C s - 97 -1.734412 11 C px 17 -1.494818 2 C py - 52 -1.450146 6 C px 96 -1.418426 11 C s - 61 1.156771 7 C px 60 0.996288 7 C s - 16 0.771587 2 C px 98 0.755847 11 C py + 51 2.999043 6 C s 33 -1.762096 4 C s + 97 -1.734478 11 C px 17 -1.494741 2 C py + 52 -1.450130 6 C px 96 -1.418401 11 C s + 61 1.156707 7 C px 60 0.996063 7 C s + 16 0.771496 2 C px 98 0.755850 11 C py - Vector 71 Occ=0.000000D+00 E= 3.872042D-01 + Vector 71 Occ=0.000000D+00 E= 3.872005D-01 MO Center= 1.0D-01, -1.2D+00, -4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.319523 1 C s 60 -2.261488 7 C s - 25 1.988732 3 C px 51 1.939889 6 C s - 98 -1.389049 11 C py 69 -1.279024 8 O s - 35 1.217013 4 C py 52 1.190118 6 C px - 53 1.181306 6 C py 61 1.174313 7 C px + 6 2.319545 1 C s 60 -2.261419 7 C s + 25 1.988707 3 C px 51 1.939870 6 C s + 98 -1.389078 11 C py 69 -1.279097 8 O s + 35 1.216928 4 C py 52 1.190006 6 C px + 53 1.181331 6 C py 61 1.174270 7 C px - Vector 72 Occ=0.000000D+00 E= 4.922459D-01 + Vector 72 Occ=0.000000D+00 E= 4.922444D-01 MO Center= 2.0D-01, -2.7D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.928306 6 C py 6 2.631126 1 C s - 15 -2.416218 2 C s 61 2.330077 7 C px - 8 2.239146 1 C py 24 -2.126279 3 C s - 16 1.986938 2 C px 33 1.989412 4 C s - 34 -1.993012 4 C px 26 -1.638785 3 C py + 53 2.928937 6 C py 6 2.632558 1 C s + 15 -2.417519 2 C s 61 2.329880 7 C px + 8 2.239686 1 C py 24 -2.127368 3 C s + 16 1.987613 2 C px 33 1.990694 4 C s + 34 -1.993645 4 C px 26 -1.639570 3 C py - Vector 73 Occ=0.000000D+00 E= 4.937687D-01 - MO Center= -5.7D-02, -8.5D-01, 3.0D-02, r^2= 5.4D+00 + Vector 73 Occ=0.000000D+00 E= 4.937657D-01 + MO Center= -5.7D-02, -8.4D-01, 3.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.782498 6 C px 6 -0.742516 1 C s - 15 0.718349 2 C s 33 -0.706806 4 C s - 62 0.690992 7 C py 24 0.600018 3 C s - 7 -0.587614 1 C px 17 -0.554392 2 C py - 35 -0.543433 4 C py 60 -0.534449 7 C s + 52 -0.781645 6 C px 6 0.738819 1 C s + 15 -0.714922 2 C s 33 0.703971 4 C s + 62 -0.688917 7 C py 24 -0.597027 3 C s + 7 0.587122 1 C px 17 0.554935 2 C py + 35 0.544288 4 C py 60 0.533145 7 C s - Vector 74 Occ=0.000000D+00 E= 5.059635D-01 + Vector 74 Occ=0.000000D+00 E= 5.059601D-01 MO Center= 6.2D-01, 1.3D-01, 9.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.036964 1 C s 15 -1.854513 2 C s - 33 1.738115 4 C s 24 -1.664006 3 C s - 26 -1.305727 3 C py 60 1.203782 7 C s - 34 -1.191126 4 C px 62 -1.189744 7 C py - 52 -1.172393 6 C px 53 1.126844 6 C py + 6 2.036630 1 C s 15 -1.854138 2 C s + 33 1.737848 4 C s 24 -1.663729 3 C s + 26 -1.305493 3 C py 60 1.203796 7 C s + 34 -1.190763 4 C px 62 -1.189626 7 C py + 52 -1.172549 6 C px 53 1.126244 6 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=258473984 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=258473984 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -2127,13 +2136,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.04021301 y = -0.04148179 z = 0.06375341 + x = -0.04021348 y = -0.04148075 z = 0.06375344 moments of inertia (a.u.) ------------------ - 2519.466743144852 -18.527591604462 13.303638898813 - -18.527591604462 1653.398340534996 -35.575072985756 - 13.303638898813 -35.575072985756 3768.290675567205 + 2519.463848211888 -18.522119949785 13.305497235514 + -18.522119949785 1653.393575121293 -35.574641895984 + 13.305497235514 -35.574641895984 3768.283163600580 Multipole analysis of the density --------------------------------- @@ -2142,22 +2151,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.650558 0.210713 0.210713 0.229133 - 1 0 1 0 0.277580 0.641017 0.641017 -1.004453 - 1 0 0 1 -0.777611 -2.597412 -2.597412 4.417212 + 1 1 0 0 0.650412 0.210658 0.210658 0.229095 + 1 0 1 0 0.277549 0.640957 0.640957 -1.004365 + 1 0 0 1 -0.777504 -2.597360 -2.597360 4.417215 - 2 2 0 0 -51.694243 -415.987013 -415.987013 780.279783 - 2 1 1 0 -6.861925 -2.250048 -2.250048 -2.361829 - 2 1 0 1 -0.304317 5.053439 5.053439 -10.411195 - 2 0 2 0 -44.568666 -671.235127 -671.235127 1297.901588 - 2 0 1 1 -2.989442 -4.149113 -4.149113 5.308783 - 2 0 0 2 -60.457138 -83.357457 -83.357457 106.257776 + 2 2 0 0 -51.693543 -415.985467 -415.985467 780.277391 + 2 1 1 0 -6.861661 -2.248457 -2.248457 -2.364748 + 2 1 0 1 -0.304217 5.053976 5.053976 -10.412169 + 2 0 2 0 -44.568307 -671.234206 -671.234206 1297.900104 + 2 0 1 1 -2.989183 -4.148882 -4.148882 5.308581 + 2 0 0 2 -60.456675 -83.357213 -83.357213 106.257751 Parallel integral file used 493 records with 0 large values Line search: - step= 1.00 grad=-2.1D-02 hess= 1.4D-02 energy= -648.493649 mode=downhill + step= 1.00 grad=-2.1D-02 hess= 1.4D-02 energy= -648.493648 mode=downhill new step= 0.75 predicted energy= -648.494546 -------- @@ -2172,27 +2181,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.34239580 -2.32423725 0.22246735 - 2 C 6.0000 1.92985568 -0.83262891 -0.39063206 - 3 C 6.0000 0.90836907 -2.94233221 0.20725780 - 4 C 6.0000 2.04786576 -2.19416200 -0.10330910 - 5 C 6.0000 0.52925049 3.50771476 -0.24507516 - 6 C 6.0000 -0.48249242 -0.95508900 -0.06629031 - 7 C 6.0000 0.67700462 -0.21508682 -0.35994711 - 8 O 8.0000 -2.86150857 -1.11160504 0.27397601 - 9 O 8.0000 0.71463794 1.83080905 1.51947390 - 10 O 8.0000 -2.01405652 0.90128371 -0.38208489 - 11 C 6.0000 -1.86973405 -0.42502766 -0.03492897 - 12 C 6.0000 0.63358276 2.12266547 0.33057626 - 13 O 8.0000 0.63513812 1.16464953 -0.69584298 - 14 H 1.0000 -2.97231368 1.13132672 -0.32270212 - 15 H 1.0000 -1.22770609 -2.90402266 0.45968432 - 16 H 1.0000 2.80680579 -0.24409020 -0.63494187 - 17 H 1.0000 0.99188755 -3.99987684 0.43543676 - 18 H 1.0000 3.02420346 -2.66803039 -0.12023422 - 19 H 1.0000 -0.39087746 3.59847592 -0.82848347 - 20 H 1.0000 0.50825054 4.23502075 0.56932379 - 21 H 1.0000 1.38984090 3.71847195 -0.88663969 + 1 C 6.0000 -0.34239657 -2.32423559 0.22246763 + 2 C 6.0000 1.92985893 -0.83262802 -0.39063370 + 3 C 6.0000 0.90836690 -2.94233254 0.20725808 + 4 C 6.0000 2.04786762 -2.19416452 -0.10330958 + 5 C 6.0000 0.52924590 3.50771223 -0.24507543 + 6 C 6.0000 -0.48249223 -0.95509101 -0.06628954 + 7 C 6.0000 0.67700299 -0.21508836 -0.35994708 + 8 O 8.0000 -2.86150781 -1.11159715 0.27397683 + 9 O 8.0000 0.71463115 1.83080621 1.51947322 + 10 O 8.0000 -2.01404712 0.90128703 -0.38208400 + 11 C 6.0000 -1.86973069 -0.42502427 -0.03492831 + 12 C 6.0000 0.63357863 2.12266453 0.33057571 + 13 O 8.0000 0.63513615 1.16464907 -0.69584319 + 14 H 1.0000 -2.97230469 1.13133226 -0.32270044 + 15 H 1.0000 -1.22770593 -2.90401992 0.45968505 + 16 H 1.0000 2.80681025 -0.24408780 -0.63494465 + 17 H 1.0000 0.99188582 -3.99987844 0.43543748 + 18 H 1.0000 3.02420756 -2.66803521 -0.12023489 + 19 H 1.0000 -0.39088034 3.59847177 -0.82848505 + 20 H 1.0000 0.50824373 4.23501820 0.56932459 + 21 H 1.0000 1.38983784 3.71847041 -0.88663848 Atomic Mass ----------- @@ -2202,13 +2211,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 773.8814729057 + Effective nuclear repulsion energy (a.u.) 773.8818084999 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2109226672 -0.7572668345 3.3189862946 + 0.2108974476 -0.7571994622 3.3189883109 NWChem DFT Module @@ -2289,21 +2298,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 175.2 - Time prior to 1st pass: 175.2 + Time after variat. SCF: 159.8 + Time prior to 1st pass: 159.8 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12911 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.920D+06 #integrals = 2.175D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66338 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -2312,23 +2321,23 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4930891387 -1.42D+03 8.77D-04 5.29D-03 193.8 - d= 0,ls=0.0,diis 2 -648.4943503917 -1.26D-03 1.96D-04 2.03D-04 200.2 - d= 0,ls=0.0,diis 3 -648.4943525273 -2.14D-06 1.15D-04 2.59D-04 206.6 - d= 0,ls=0.0,diis 4 -648.4943795509 -2.70D-05 3.20D-05 2.46D-05 213.0 - d= 0,ls=0.0,diis 5 -648.4943819249 -2.37D-06 1.12D-05 2.71D-06 219.4 - d= 0,ls=0.0,diis 6 -648.4943821573 -2.32D-07 4.21D-06 5.66D-07 225.8 + d= 0,ls=0.0,diis 1 -648.4930891400 -1.42D+03 8.77D-04 5.29D-03 178.2 + d= 0,ls=0.0,diis 2 -648.4943501505 -1.26D-03 1.97D-04 2.05D-04 183.9 + d= 0,ls=0.0,diis 3 -648.4943522958 -2.15D-06 1.15D-04 2.61D-04 189.6 + d= 0,ls=0.0,diis 4 -648.4943796165 -2.73D-05 3.18D-05 2.42D-05 195.3 + d= 0,ls=0.0,diis 5 -648.4943819252 -2.31D-06 1.16D-05 2.77D-06 201.0 + d= 0,ls=0.0,diis 6 -648.4943821616 -2.36D-07 4.38D-06 5.86D-07 206.6 - Total DFT energy = -648.494382157295 - One electron energy = -2419.113731979054 - Coulomb energy = 1082.840431945754 - Exchange-Corr. energy = -86.102555029689 - Nuclear repulsion energy = 773.881472905693 + Total DFT energy = -648.494382161585 + One electron energy = -2419.114271404387 + Coulomb energy = 1082.840640465025 + Exchange-Corr. energy = -86.102559722118 + Nuclear repulsion energy = 773.881808499895 - Numeric. integr. density = 93.999987538724 + Numeric. integr. density = 93.999987537507 - Total iterative time = 50.6s + Total iterative time = 46.8s @@ -2341,561 +2350,561 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 37 0.995339 5 C s - Vector 14 Occ=2.000000D+00 E=-1.121271D+00 + Vector 14 Occ=2.000000D+00 E=-1.121272D+00 MO Center= -1.6D+00, 4.3D-01, -9.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.325011 10 O s 83 0.303969 10 O s - 92 0.209292 11 C s 65 0.195354 8 O s - 114 0.194472 13 O s 69 0.180745 8 O s + 87 0.325014 10 O s 83 0.303972 10 O s + 92 0.209293 11 C s 65 0.195352 8 O s + 114 0.194472 13 O s 69 0.180744 8 O s 110 0.162219 13 O s - Vector 15 Occ=2.000000D+00 E=-1.113519D+00 + Vector 15 Occ=2.000000D+00 E=-1.113520D+00 MO Center= -3.5D-02, 1.1D+00, 1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.317830 13 O s 110 0.284860 13 O s - 74 0.217555 9 O s 78 0.211438 9 O s - 101 0.206427 12 C s 87 -0.181180 10 O s - 83 -0.164549 10 O s + 114 0.317838 13 O s 110 0.284867 13 O s + 74 0.217549 9 O s 78 0.211432 9 O s + 101 0.206426 12 C s 87 -0.181179 10 O s + 83 -0.164547 10 O s - Vector 16 Occ=2.000000D+00 E=-1.038750D+00 + Vector 16 Occ=2.000000D+00 E=-1.038749D+00 MO Center= 6.4D-01, 1.5D+00, 5.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353702 13 O s 74 -0.348739 9 O s - 78 -0.344395 9 O s 110 0.281669 13 O s - 104 -0.219149 12 C pz 73 0.157800 9 O s + 114 -0.353694 13 O s 74 0.348743 9 O s + 78 0.344399 9 O s 110 -0.281662 13 O s + 104 0.219150 12 C pz 73 -0.157802 9 O s Vector 17 Occ=2.000000D+00 E=-1.027857D+00 MO Center= -2.4D+00, -3.1D-01, 5.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.381224 8 O s 65 0.354726 8 O s - 87 -0.345031 10 O s 83 -0.290529 10 O s - 94 -0.184530 11 C py 64 -0.162460 8 O s + 69 0.381225 8 O s 65 0.354727 8 O s + 87 -0.345029 10 O s 83 -0.290527 10 O s + 94 -0.184530 11 C py 64 -0.162461 8 O s - Vector 18 Occ=2.000000D+00 E=-8.831030D-01 + Vector 18 Occ=2.000000D+00 E=-8.831032D-01 MO Center= 6.4D-01, -1.4D+00, -8.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.202408 6 C s 2 0.179813 1 C s - 56 0.173099 7 C s 11 0.169128 2 C s - 20 0.167007 3 C s 29 0.167831 4 C s + 47 0.202412 6 C s 2 0.179815 1 C s + 56 0.173100 7 C s 11 0.169126 2 C s + 20 0.167006 3 C s 29 0.167828 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920839D-01 + Vector 19 Occ=2.000000D+00 E=-7.920842D-01 MO Center= 5.6D-01, -9.6D-01, -1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.233218 4 C s 47 0.233848 6 C s - 33 -0.166255 4 C s 20 -0.160990 3 C s - 51 0.157107 6 C s + 29 0.233218 4 C s 47 -0.233845 6 C s + 33 0.166256 4 C s 20 0.160992 3 C s + 51 -0.157105 6 C s - Vector 20 Occ=2.000000D+00 E=-7.843123D-01 + Vector 20 Occ=2.000000D+00 E=-7.843129D-01 MO Center= 5.6D-01, 1.7D-01, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.197268 1 C s 11 -0.188140 2 C s - 38 0.186281 5 C s 42 0.167287 5 C s - 56 -0.156086 7 C s + 2 0.197267 1 C s 11 -0.188139 2 C s + 38 0.186283 5 C s 42 0.167289 5 C s + 56 -0.156084 7 C s - Vector 21 Occ=2.000000D+00 E=-7.511489D-01 + Vector 21 Occ=2.000000D+00 E=-7.511493D-01 MO Center= 6.6D-01, 9.3D-01, -1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.268669 5 C s 42 0.247345 5 C s - 20 -0.179576 3 C s 11 0.151339 2 C s + 38 0.268667 5 C s 42 0.247343 5 C s + 20 -0.179578 3 C s 11 0.151341 2 C s - Vector 22 Occ=2.000000D+00 E=-6.818311D-01 + Vector 22 Occ=2.000000D+00 E=-6.818313D-01 MO Center= -3.0D-01, -6.1D-01, -1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.212626 11 C s 29 0.191430 4 C s - 96 0.176035 11 C s 84 0.174629 10 O px - 85 -0.158454 10 O py + 92 0.212626 11 C s 29 0.191431 4 C s + 96 0.176036 11 C s 84 0.174629 10 O px + 85 -0.158456 10 O py - Vector 23 Occ=2.000000D+00 E=-6.479372D-01 + Vector 23 Occ=2.000000D+00 E=-6.479378D-01 MO Center= 5.7D-01, -1.9D-01, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.257815 13 O py 20 -0.172694 3 C s + 112 0.257816 13 O py 20 -0.172695 3 C s - Vector 24 Occ=2.000000D+00 E=-6.126646D-01 + Vector 24 Occ=2.000000D+00 E=-6.126649D-01 MO Center= 1.6D-02, -7.1D-01, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.209172 7 C px 85 -0.183177 10 O py - 48 -0.161237 6 C px + 57 0.209173 7 C px 85 -0.183175 10 O py + 48 -0.161239 6 C px - Vector 25 Occ=2.000000D+00 E=-5.905697D-01 + Vector 25 Occ=2.000000D+00 E=-5.905700D-01 MO Center= 1.2D-01, -2.6D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.198249 13 O py 58 -0.184508 7 C py - 85 -0.177361 10 O py 94 0.165138 11 C py + 112 -0.198248 13 O py 58 0.184507 7 C py + 85 0.177363 10 O py 94 -0.165140 11 C py Vector 26 Occ=2.000000D+00 E=-5.324658D-01 MO Center= 9.7D-02, -1.1D+00, -1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.192603 3 C py 94 0.191439 11 C py - 13 -0.184951 2 C py 85 -0.178967 10 O py - 124 -0.160166 17 H s 48 0.154739 6 C px + 22 -0.192601 3 C py 94 -0.191440 11 C py + 13 0.184949 2 C py 85 0.178968 10 O py + 124 0.160165 17 H s 48 -0.154740 6 C px - Vector 27 Occ=2.000000D+00 E=-5.091156D-01 + Vector 27 Occ=2.000000D+00 E=-5.091157D-01 MO Center= 3.3D-01, -8.1D-01, -2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -0.202147 7 C px 69 0.202854 8 O s - 30 0.199006 4 C px 4 -0.167654 1 C py - 12 0.163674 2 C px 111 -0.159844 13 O px - 49 0.153929 6 C py + 57 -0.202147 7 C px 69 0.202856 8 O s + 30 0.199002 4 C px 4 -0.167657 1 C py + 12 0.163675 2 C px 111 -0.159849 13 O px + 49 0.153931 6 C py - Vector 28 Occ=2.000000D+00 E=-4.976060D-01 + Vector 28 Occ=2.000000D+00 E=-4.976062D-01 MO Center= 5.5D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.289826 12 C py 76 0.213274 9 O py - 40 -0.207867 5 C py 41 0.198144 5 C pz - 105 0.166733 12 C s 78 -0.161930 9 O s - 101 0.161129 12 C s + 103 0.289832 12 C py 76 0.213271 9 O py + 40 -0.207872 5 C py 41 0.198145 5 C pz + 105 0.166734 12 C s 78 -0.161923 9 O s + 101 0.161128 12 C s - Vector 29 Occ=2.000000D+00 E=-4.856030D-01 + Vector 29 Occ=2.000000D+00 E=-4.856033D-01 MO Center= 5.2D-01, -3.1D-01, -6.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.199063 4 C px 126 0.163693 18 H s - 31 -0.158309 4 C py 85 -0.157105 10 O py - 113 0.153651 13 O pz 97 -0.151473 11 C px + 30 0.199066 4 C px 126 0.163693 18 H s + 31 -0.158305 4 C py 85 -0.157105 10 O py + 113 0.153653 13 O pz 97 -0.151474 11 C px - Vector 30 Occ=2.000000D+00 E=-4.731820D-01 + Vector 30 Occ=2.000000D+00 E=-4.731819D-01 MO Center= 5.3D-01, 8.3D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.291188 9 O s 77 0.249109 9 O pz - 113 -0.214916 13 O pz 104 -0.156846 12 C pz - 74 0.151552 9 O s 51 0.150069 6 C s + 78 0.291184 9 O s 77 0.249099 9 O pz + 113 -0.214915 13 O pz 104 -0.156839 12 C pz + 74 0.151550 9 O s 51 0.150076 6 C s - Vector 31 Occ=2.000000D+00 E=-4.708981D-01 + Vector 31 Occ=2.000000D+00 E=-4.708982D-01 MO Center= -1.4D+00, -6.7D-01, -1.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.290649 8 O s 84 0.268414 10 O px - 87 0.226712 10 O s 67 -0.225316 8 O py - 66 -0.193781 8 O px 65 0.169131 8 O s - 92 -0.160929 11 C s 93 0.161135 11 C px - 88 0.156409 10 O px 57 0.155473 7 C px + 69 0.290649 8 O s 84 0.268413 10 O px + 87 0.226711 10 O s 67 -0.225312 8 O py + 66 -0.193784 8 O px 65 0.169131 8 O s + 92 -0.160930 11 C s 93 0.161129 11 C px + 88 0.156408 10 O px 57 0.155468 7 C px - Vector 32 Occ=2.000000D+00 E=-4.611769D-01 + Vector 32 Occ=2.000000D+00 E=-4.611771D-01 MO Center= 3.7D-01, 1.3D+00, 1.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.268565 5 C px 102 0.225706 12 C px - 75 0.158663 9 O px + 39 0.268564 5 C px 102 0.225702 12 C px + 75 0.158657 9 O px - Vector 33 Occ=2.000000D+00 E=-4.532618D-01 + Vector 33 Occ=2.000000D+00 E=-4.532624D-01 MO Center= -1.4D+00, -2.1D-01, -2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.303712 11 C pz 86 0.286958 10 O pz - 68 0.250929 8 O pz 90 0.181938 10 O pz - 99 0.169529 11 C pz + 95 0.303709 11 C pz 86 0.286958 10 O pz + 68 0.250926 8 O pz 90 0.181938 10 O pz + 99 0.169528 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.514039D-01 + Vector 34 Occ=2.000000D+00 E=-4.514042D-01 MO Center= 4.2D-01, -8.1D-01, -1.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.224156 1 C py 12 0.217372 2 C px - 122 0.186719 16 H s 13 0.179471 2 C py - 120 -0.166956 15 H s 3 0.162772 1 C px - 49 -0.161180 6 C py + 4 0.224154 1 C py 12 0.217372 2 C px + 122 0.186717 16 H s 13 0.179469 2 C py + 120 -0.166955 15 H s 3 0.162771 1 C px + 49 -0.161179 6 C py - Vector 35 Occ=2.000000D+00 E=-4.159662D-01 - MO Center= 5.3D-01, 2.6D+00, 3.3D-02, r^2= 7.0D+00 + Vector 35 Occ=2.000000D+00 E=-4.159664D-01 + MO Center= 5.2D-01, 2.6D+00, 3.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.344235 5 C pz 130 0.260674 20 H s - 131 0.213339 20 H s 40 0.205973 5 C py + 41 0.344231 5 C pz 130 0.260673 20 H s + 131 0.213338 20 H s 40 0.205977 5 C py - Vector 36 Occ=2.000000D+00 E=-4.079625D-01 + Vector 36 Occ=2.000000D+00 E=-4.079623D-01 MO Center= 5.7D-01, 1.6D-01, 2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.282794 9 O pz 104 -0.205527 12 C pz - 113 0.193977 13 O pz 22 0.186537 3 C py - 81 0.157836 9 O pz + 77 0.282802 9 O pz 104 -0.205531 12 C pz + 113 0.193974 13 O pz 22 0.186531 3 C py + 81 0.157840 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.030483D-01 + Vector 37 Occ=2.000000D+00 E=-4.030489D-01 MO Center= -1.3D+00, 2.0D-01, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.285155 8 O px 84 0.282000 10 O px - 85 0.190393 10 O py 53 -0.185441 6 C py - 87 0.181383 10 O s 97 0.179937 11 C px - 70 0.173317 8 O px 51 -0.162826 6 C s - 93 -0.158789 11 C px 94 -0.153078 11 C py + 66 0.285157 8 O px 84 0.281998 10 O px + 85 0.190390 10 O py 53 -0.185443 6 C py + 87 0.181381 10 O s 97 0.179934 11 C px + 70 0.173318 8 O px 51 -0.162826 6 C s + 93 -0.158795 11 C px 94 -0.153077 11 C py - Vector 38 Occ=2.000000D+00 E=-3.948513D-01 + Vector 38 Occ=2.000000D+00 E=-3.948517D-01 MO Center= 7.0D-01, 6.8D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.246716 5 C px 111 0.247862 13 O px - 21 -0.209128 3 C px 3 0.181660 1 C px - 30 0.181639 4 C px 75 0.164508 9 O px + 39 0.246711 5 C px 111 -0.247864 13 O px + 21 0.209130 3 C px 3 -0.181663 1 C px + 30 -0.181643 4 C px 75 -0.164500 9 O px Vector 39 Occ=2.000000D+00 E=-3.835405D-01 MO Center= 6.3D-01, -1.2D+00, -2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.215741 4 C py 4 0.189657 1 C py - 23 0.179406 3 C pz 14 0.175005 2 C pz - 22 -0.174855 3 C py 50 0.154112 6 C pz - 124 0.153209 17 H s 13 -0.151640 2 C py + 31 0.215744 4 C py 4 0.189655 1 C py + 23 0.179405 3 C pz 14 0.175003 2 C pz + 22 -0.174857 3 C py 50 0.154113 6 C pz + 124 0.153210 17 H s 13 -0.151644 2 C py - Vector 40 Occ=2.000000D+00 E=-3.709293D-01 + Vector 40 Occ=2.000000D+00 E=-3.709291D-01 MO Center= 3.2D-01, -4.8D-02, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.274592 9 O px 21 0.190811 3 C px + 75 0.274589 9 O px 21 0.190811 3 C px 57 -0.189961 7 C px 30 -0.187530 4 C px - 3 -0.185079 1 C px 102 0.183880 12 C px - 79 0.175618 9 O px 93 -0.150203 11 C px + 3 -0.185079 1 C px 102 0.183882 12 C px + 79 0.175616 9 O px 93 -0.150203 11 C px - Vector 41 Occ=2.000000D+00 E=-3.643208D-01 + Vector 41 Occ=2.000000D+00 E=-3.643212D-01 MO Center= 6.5D-01, -4.9D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.276288 13 O pz 117 0.189404 13 O pz - 32 -0.187331 4 C pz 5 -0.185423 1 C pz - 112 -0.175272 13 O py 77 0.154307 9 O pz - 49 -0.151816 6 C py + 113 0.276286 13 O pz 117 0.189403 13 O pz + 32 -0.187329 4 C pz 5 -0.185425 1 C pz + 112 -0.175270 13 O py 77 0.154309 9 O pz + 49 -0.151815 6 C py - Vector 42 Occ=2.000000D+00 E=-3.229155D-01 + Vector 42 Occ=2.000000D+00 E=-3.229159D-01 MO Center= -2.1D+00, -5.2D-02, -1.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.461736 10 O pz 68 -0.385642 8 O pz - 90 0.359357 10 O pz 72 -0.272921 8 O pz + 86 0.461734 10 O pz 68 -0.385642 8 O pz + 90 0.359355 10 O pz 72 -0.272921 8 O pz - Vector 43 Occ=2.000000D+00 E=-3.108502D-01 + Vector 43 Occ=2.000000D+00 E=-3.108505D-01 MO Center= 5.9D-01, 1.0D+00, 6.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.497701 13 O px 115 0.368942 13 O px - 75 -0.360380 9 O px 79 -0.261297 9 O px + 111 0.497697 13 O px 115 0.368940 13 O px + 75 -0.360384 9 O px 79 -0.261300 9 O px - Vector 44 Occ=2.000000D+00 E=-2.873615D-01 + Vector 44 Occ=2.000000D+00 E=-2.873610D-01 MO Center= -1.8D+00, -2.9D-01, 3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.430913 8 O py 66 -0.297518 8 O px - 71 0.285899 8 O py 76 -0.262021 9 O py - 51 0.247367 6 C s 85 0.206103 10 O py - 98 0.198415 11 C py 89 0.196897 10 O py - 70 -0.184496 8 O px 52 -0.182765 6 C px + 67 0.430955 8 O py 66 -0.297546 8 O px + 71 0.285927 8 O py 76 -0.261930 9 O py + 51 0.247394 6 C s 85 0.206122 10 O py + 98 0.198432 11 C py 89 0.196916 10 O py + 70 -0.184514 8 O px 52 -0.182776 6 C px - Vector 45 Occ=2.000000D+00 E=-2.843950D-01 - MO Center= -3.6D-03, 9.9D-01, 7.8D-01, r^2= 5.8D+00 + Vector 45 Occ=2.000000D+00 E=-2.843938D-01 + MO Center= -3.1D-03, 9.9D-01, 7.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.495474 9 O py 80 0.320878 9 O py - 67 0.221323 8 O py 42 -0.207203 5 C s - 114 0.192213 13 O s 66 -0.159420 8 O px - 107 0.155835 12 C py + 76 0.495520 9 O py 80 0.320908 9 O py + 67 0.221244 8 O py 42 -0.207219 5 C s + 114 0.192237 13 O s 66 -0.159365 8 O px + 107 0.155855 12 C py - Vector 46 Occ=2.000000D+00 E=-2.743755D-01 + Vector 46 Occ=2.000000D+00 E=-2.743757D-01 MO Center= 3.5D-01, -1.5D+00, -4.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317612 6 C pz 32 -0.288852 4 C pz - 14 -0.240050 2 C pz 5 0.232516 1 C pz - 54 0.232812 6 C pz 68 -0.222047 8 O pz - 36 -0.205116 4 C pz 18 -0.167318 2 C pz - 72 -0.162452 8 O pz + 50 -0.317611 6 C pz 32 0.288853 4 C pz + 14 0.240051 2 C pz 5 -0.232514 1 C pz + 54 -0.232811 6 C pz 68 0.222047 8 O pz + 36 0.205117 4 C pz 18 0.167319 2 C pz + 72 0.162452 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.637046D-01 + Vector 47 Occ=2.000000D+00 E=-2.637047D-01 MO Center= 7.5D-01, -9.6D-01, -3.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.292787 3 C pz 59 0.294074 7 C pz - 113 -0.234279 13 O pz 14 0.223772 2 C pz - 27 -0.211309 3 C pz 5 -0.204286 1 C pz - 117 -0.190991 13 O pz 63 0.174544 7 C pz - 18 0.170835 2 C pz 76 -0.156965 9 O py + 23 0.292786 3 C pz 59 -0.294072 7 C pz + 113 0.234280 13 O pz 14 -0.223771 2 C pz + 27 0.211308 3 C pz 5 0.204286 1 C pz + 117 0.190992 13 O pz 63 -0.174544 7 C pz + 18 -0.170834 2 C pz 76 0.156974 9 O py - Vector 48 Occ=0.000000D+00 E=-6.412990D-02 + Vector 48 Occ=0.000000D+00 E=-6.412999D-02 MO Center= -4.8D-01, -1.1D+00, -3.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.329750 11 C pz 36 0.316137 4 C pz - 54 0.277388 6 C pz 32 0.272616 4 C pz - 68 -0.272812 8 O pz 72 -0.261720 8 O pz - 9 -0.252648 1 C pz 99 0.247784 11 C pz - 59 -0.229968 7 C pz 63 -0.227737 7 C pz + 95 0.329749 11 C pz 36 0.316137 4 C pz + 54 0.277388 6 C pz 32 0.272617 4 C pz + 68 -0.272812 8 O pz 72 -0.261721 8 O pz + 9 -0.252647 1 C pz 99 0.247783 11 C pz + 59 -0.229969 7 C pz 63 -0.227738 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.911061D-02 + Vector 49 Occ=0.000000D+00 E=-1.911117D-02 MO Center= 8.0D-01, -1.2D+00, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.397433 2 C pz 9 0.392624 1 C pz - 27 -0.373361 3 C pz 63 -0.343590 7 C pz - 59 -0.322130 7 C pz 14 0.304480 2 C pz - 5 0.299004 1 C pz 23 -0.280948 3 C pz - 102 0.168830 12 C px 105 0.166527 12 C s + 18 0.397437 2 C pz 9 0.392626 1 C pz + 27 -0.373362 3 C pz 63 -0.343593 7 C pz + 59 -0.322133 7 C pz 14 0.304484 2 C pz + 5 0.299005 1 C pz 23 -0.280949 3 C pz + 102 0.168817 12 C px 105 0.166528 12 C s - Vector 50 Occ=0.000000D+00 E=-9.575616D-03 + Vector 50 Occ=0.000000D+00 E=-9.575535D-03 MO Center= 6.4D-01, 1.7D+00, 4.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.541336 12 C px 106 0.458920 12 C px - 79 -0.384839 9 O px 75 -0.381604 9 O px - 129 0.316378 19 H s 133 -0.312899 21 H s - 111 -0.217242 13 O px 61 -0.215418 7 C px - 15 0.212832 2 C s 51 -0.197415 6 C s + 102 0.541339 12 C px 106 0.458923 12 C px + 79 -0.384844 9 O px 75 -0.381609 9 O px + 129 0.316381 19 H s 133 -0.312903 21 H s + 111 -0.217242 13 O px 61 -0.215421 7 C px + 15 0.212831 2 C s 51 -0.197417 6 C s - Vector 51 Occ=0.000000D+00 E= 3.812886D-02 + Vector 51 Occ=0.000000D+00 E= 3.812846D-02 MO Center= -3.0D-01, -1.2D+00, -3.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.449017 4 C pz 95 -0.435180 11 C pz - 99 -0.419587 11 C pz 27 -0.328954 3 C pz - 54 0.322089 6 C pz 18 -0.304951 2 C pz - 32 0.289634 4 C pz 72 0.268165 8 O pz - 50 0.260216 6 C pz 68 0.247598 8 O pz + 36 0.449018 4 C pz 95 -0.435179 11 C pz + 99 -0.419586 11 C pz 27 -0.328956 3 C pz + 54 0.322087 6 C pz 18 -0.304950 2 C pz + 32 0.289635 4 C pz 72 0.268165 8 O pz + 50 0.260214 6 C pz 68 0.247598 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.819907D-02 + Vector 52 Occ=0.000000D+00 E= 5.819851D-02 MO Center= -2.6D+00, 9.4D-01, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.322723 14 H s 87 -0.819066 10 O s - 96 0.506584 11 C s 88 0.445461 10 O px - 52 0.432354 6 C px 60 -0.388417 7 C s - 129 0.310893 19 H s 42 -0.299900 5 C s - 51 -0.279712 6 C s 84 0.281051 10 O px + 119 1.322722 14 H s 87 -0.819063 10 O s + 96 0.506583 11 C s 88 0.445460 10 O px + 52 0.432355 6 C px 60 -0.388418 7 C s + 129 0.310894 19 H s 42 -0.299900 5 C s + 51 -0.279715 6 C s 84 0.281051 10 O px - Vector 53 Occ=0.000000D+00 E= 8.211155D-02 + Vector 53 Occ=0.000000D+00 E= 8.211088D-02 MO Center= 1.3D+00, -1.1D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.918126 18 H s 123 0.814456 16 H s - 33 -0.758662 4 C s 125 0.691176 17 H s - 24 -0.636686 3 C s 42 0.550131 5 C s - 121 0.493006 15 H s 114 0.485042 13 O s - 15 -0.482114 2 C s 6 -0.444958 1 C s + 127 0.918118 18 H s 123 0.814454 16 H s + 33 -0.758655 4 C s 125 0.691166 17 H s + 24 -0.636678 3 C s 42 0.550132 5 C s + 121 0.493000 15 H s 114 0.485047 13 O s + 15 -0.482112 2 C s 6 -0.444956 1 C s - Vector 54 Occ=0.000000D+00 E= 1.078942D-01 + Vector 54 Occ=0.000000D+00 E= 1.078939D-01 MO Center= 7.4D-01, 2.7D+00, -3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.094405 5 C s 133 -1.117004 21 H s - 131 -0.928477 20 H s 129 -0.817112 19 H s - 105 -0.731306 12 C s 114 0.471547 13 O s - 123 -0.459457 16 H s 125 -0.408742 17 H s - 127 -0.339641 18 H s 119 0.308828 14 H s + 42 2.094398 5 C s 133 -1.117003 21 H s + 131 -0.928477 20 H s 129 -0.817104 19 H s + 105 -0.731302 12 C s 114 0.471549 13 O s + 123 -0.459463 16 H s 125 -0.408744 17 H s + 127 -0.339646 18 H s 119 0.308827 14 H s - Vector 55 Occ=0.000000D+00 E= 1.257438D-01 + Vector 55 Occ=0.000000D+00 E= 1.257433D-01 MO Center= 8.0D-01, 1.7D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.028799 17 H s 133 -0.801912 21 H s - 129 -0.763959 19 H s 24 -0.712803 3 C s - 45 -0.684940 5 C pz 42 0.556801 5 C s - 114 -0.558470 13 O s 127 0.535310 18 H s - 26 0.495702 3 C py 131 0.490071 20 H s + 125 1.028789 17 H s 133 -0.801919 21 H s + 129 -0.763964 19 H s 24 -0.712794 3 C s + 45 -0.684939 5 C pz 42 0.556816 5 C s + 114 -0.558467 13 O s 127 0.535327 18 H s + 26 0.495696 3 C py 131 0.490064 20 H s - Vector 56 Occ=0.000000D+00 E= 1.385494D-01 + Vector 56 Occ=0.000000D+00 E= 1.385490D-01 MO Center= 1.0D+00, -1.3D+00, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.259581 16 H s 24 1.004646 3 C s - 121 -0.968329 15 H s 15 -0.885120 2 C s - 125 -0.841362 17 H s 33 -0.650485 4 C s - 6 0.605543 1 C s 127 0.605860 18 H s - 7 -0.584680 1 C px 129 -0.561529 19 H s + 123 1.259589 16 H s 24 1.004657 3 C s + 121 -0.968322 15 H s 15 -0.885129 2 C s + 125 -0.841373 17 H s 33 -0.650468 4 C s + 6 0.605531 1 C s 127 0.605839 18 H s + 7 -0.584678 1 C px 129 -0.561526 19 H s - Vector 57 Occ=0.000000D+00 E= 1.498612D-01 + Vector 57 Occ=0.000000D+00 E= 1.498608D-01 MO Center= 4.4D-01, -5.0D-01, 7.0D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.775390 12 C s 131 -0.746325 20 H s - 44 0.519156 5 C py 54 0.509278 6 C pz - 33 0.488069 4 C s 9 -0.467836 1 C pz - 127 -0.469617 18 H s 27 0.409309 3 C pz - 36 -0.380650 4 C pz 121 0.357334 15 H s + 105 0.775390 12 C s 131 -0.746311 20 H s + 44 0.519151 5 C py 54 0.509284 6 C pz + 33 0.488065 4 C s 9 -0.467841 1 C pz + 127 -0.469619 18 H s 27 0.409309 3 C pz + 36 -0.380647 4 C pz 121 0.357327 15 H s - Vector 58 Occ=0.000000D+00 E= 1.582821D-01 + Vector 58 Occ=0.000000D+00 E= 1.582816D-01 MO Center= 6.7D-01, 1.2D+00, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.373737 20 H s 127 -0.778975 18 H s - 6 -0.773857 1 C s 45 -0.706413 5 C pz - 121 0.709059 15 H s 96 0.639859 11 C s - 44 -0.623167 5 C py 133 -0.601999 21 H s - 15 -0.539891 2 C s 33 0.535958 4 C s + 131 1.373733 20 H s 127 -0.779009 18 H s + 6 -0.773864 1 C s 45 -0.706413 5 C pz + 121 0.709045 15 H s 96 0.639864 11 C s + 44 -0.623163 5 C py 133 -0.602009 21 H s + 15 -0.539886 2 C s 33 0.535974 4 C s - Vector 59 Occ=0.000000D+00 E= 1.657897D-01 + Vector 59 Occ=0.000000D+00 E= 1.657890D-01 MO Center= 1.5D+00, 4.5D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.301816 18 H s 129 1.093603 19 H s - 123 -0.940338 16 H s 43 0.910393 5 C px - 16 0.885411 2 C px 33 -0.858092 4 C s - 34 -0.859525 4 C px 133 -0.842601 21 H s - 6 0.714606 1 C s 125 -0.677675 17 H s + 127 1.301839 18 H s 129 1.093541 19 H s + 123 -0.940377 16 H s 43 0.910339 5 C px + 16 0.885437 2 C px 33 -0.858109 4 C s + 34 -0.859542 4 C px 133 -0.842542 21 H s + 6 0.714617 1 C s 125 -0.677716 17 H s - Vector 60 Occ=0.000000D+00 E= 1.724004D-01 + Vector 60 Occ=0.000000D+00 E= 1.723999D-01 MO Center= 1.1D+00, 1.7D+00, -4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 1.113390 21 H s 129 -1.089714 19 H s - 123 -1.010616 16 H s 43 -0.981739 5 C px - 127 0.763620 18 H s 16 0.676101 2 C px - 34 -0.589777 4 C px 105 -0.569984 12 C s - 15 0.559646 2 C s 62 -0.528494 7 C py + 133 -1.113421 21 H s 129 1.089786 19 H s + 123 1.010547 16 H s 43 0.981786 5 C px + 127 -0.763531 18 H s 16 -0.676039 2 C px + 34 0.589717 4 C px 105 0.569962 12 C s + 15 -0.559637 2 C s 62 0.528467 7 C py - Vector 61 Occ=0.000000D+00 E= 1.833913D-01 + Vector 61 Occ=0.000000D+00 E= 1.833911D-01 MO Center= 2.0D-02, -1.8D+00, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.496271 15 H s 125 -1.228905 17 H s - 60 1.003914 7 C s 15 -0.968809 2 C s - 24 0.913496 3 C s 105 0.877572 12 C s - 8 0.857373 1 C py 26 -0.858506 3 C py - 7 0.712169 1 C px 35 0.677424 4 C py + 121 1.496287 15 H s 125 -1.228898 17 H s + 60 1.003911 7 C s 15 -0.968812 2 C s + 24 0.913498 3 C s 105 0.877563 12 C s + 8 0.857374 1 C py 26 -0.858498 3 C py + 7 0.712175 1 C px 35 0.677416 4 C py - Vector 62 Occ=0.000000D+00 E= 2.121752D-01 + Vector 62 Occ=0.000000D+00 E= 2.121751D-01 MO Center= -8.9D-01, -1.9D-02, -4.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.954691 11 C s 105 1.189341 12 C s - 6 1.169820 1 C s 52 0.826181 6 C px - 121 -0.755975 15 H s 33 -0.750427 4 C s - 51 -0.619543 6 C s 15 0.568016 2 C s - 89 0.553630 10 O py 87 -0.525686 10 O s + 96 1.954670 11 C s 105 1.189377 12 C s + 6 1.169814 1 C s 52 0.826183 6 C px + 121 -0.755984 15 H s 33 -0.750415 4 C s + 51 -0.619519 6 C s 15 0.568021 2 C s + 89 0.553625 10 O py 87 -0.525685 10 O s - Vector 63 Occ=0.000000D+00 E= 2.252223D-01 + Vector 63 Occ=0.000000D+00 E= 2.252219D-01 MO Center= -2.2D-03, 1.2D+00, -1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.899502 12 C s 42 -1.145159 5 C s - 96 -1.125407 11 C s 44 0.936130 5 C py - 24 -0.825188 3 C s 60 -0.700128 7 C s - 45 -0.655151 5 C pz 15 0.619810 2 C s - 107 0.612149 12 C py 51 0.584888 6 C s + 105 1.899496 12 C s 42 -1.145150 5 C s + 96 -1.125446 11 C s 44 0.936122 5 C py + 24 -0.825175 3 C s 60 -0.700134 7 C s + 45 -0.655139 5 C pz 15 0.619798 2 C s + 107 0.612132 12 C py 51 0.584900 6 C s - Vector 64 Occ=0.000000D+00 E= 2.395160D-01 + Vector 64 Occ=0.000000D+00 E= 2.395157D-01 MO Center= 1.5D-01, -4.4D-01, -9.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.105253 7 C s 33 -1.040031 4 C s - 16 0.982642 2 C px 51 -0.951994 6 C s - 26 0.893449 3 C py 42 -0.803443 5 C s - 125 0.790137 17 H s 107 0.702322 12 C py - 17 -0.692689 2 C py 62 -0.670526 7 C py + 60 2.105251 7 C s 33 -1.040059 4 C s + 16 0.982651 2 C px 51 -0.951988 6 C s + 26 0.893452 3 C py 42 -0.803452 5 C s + 125 0.790139 17 H s 107 0.702323 12 C py + 17 -0.692707 2 C py 62 -0.670530 7 C py Vector 65 Occ=0.000000D+00 E= 2.665887D-01 MO Center= 4.0D-01, 1.4D+00, 6.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.614614 12 C py 42 -1.466747 5 C s - 44 1.059260 5 C py 78 0.746806 9 O s - 53 0.656674 6 C py 6 0.594638 1 C s - 108 -0.578305 12 C pz 123 0.574840 16 H s - 45 -0.571308 5 C pz 8 0.532380 1 C py + 107 1.614626 12 C py 42 -1.466760 5 C s + 44 1.059268 5 C py 78 0.746804 9 O s + 53 0.656660 6 C py 6 0.594631 1 C s + 108 -0.578301 12 C pz 123 0.574827 16 H s + 45 -0.571319 5 C pz 8 0.532369 1 C py - Vector 66 Occ=0.000000D+00 E= 2.794762D-01 + Vector 66 Occ=0.000000D+00 E= 2.794760D-01 MO Center= -5.2D-02, -1.4D+00, 4.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.059317 4 C s 6 -1.547195 1 C s - 25 -1.429708 3 C px 96 1.114504 11 C s - 17 1.046821 2 C py 34 -1.040059 4 C px - 69 -0.927157 8 O s 51 0.922067 6 C s - 97 -0.895085 11 C px 53 -0.639606 6 C py + 33 2.059298 4 C s 6 -1.547193 1 C s + 25 -1.429707 3 C px 96 1.114522 11 C s + 17 1.046819 2 C py 34 -1.040043 4 C px + 69 -0.927181 8 O s 51 0.922019 6 C s + 97 -0.895096 11 C px 53 -0.639602 6 C py - Vector 67 Occ=0.000000D+00 E= 3.111284D-01 + Vector 67 Occ=0.000000D+00 E= 3.111279D-01 MO Center= 8.0D-01, -9.3D-01, 2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.565962 3 C s 7 -1.418812 1 C px - 108 1.189666 12 C pz 35 1.179918 4 C py - 26 1.092783 3 C py 53 1.089077 6 C py - 78 -1.079876 9 O s 8 1.011722 1 C py - 15 -0.996564 2 C s 34 0.966993 4 C px + 24 2.566001 3 C s 7 -1.418832 1 C px + 108 1.189613 12 C pz 35 1.179999 4 C py + 26 1.092799 3 C py 53 1.089040 6 C py + 78 -1.079834 9 O s 8 1.011665 1 C py + 15 -0.996689 2 C s 34 0.966998 4 C px - Vector 68 Occ=0.000000D+00 E= 3.183428D-01 + Vector 68 Occ=0.000000D+00 E= 3.183421D-01 MO Center= 4.4D-01, -1.1D+00, -9.3D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.384707 2 C s 35 -1.377043 4 C py - 6 1.310844 1 C s 97 -1.304560 11 C px - 8 1.285448 1 C py 51 -1.139221 6 C s - 53 1.135118 6 C py 16 -1.053242 2 C px - 52 -1.053522 6 C px 61 -1.003441 7 C px + 15 2.384637 2 C s 35 -1.376979 4 C py + 6 1.310844 1 C s 97 -1.304577 11 C px + 8 1.285504 1 C py 51 -1.139254 6 C s + 53 1.135182 6 C py 16 -1.053240 2 C px + 52 -1.053520 6 C px 61 -1.003421 7 C px - Vector 69 Occ=0.000000D+00 E= 3.378854D-01 + Vector 69 Occ=0.000000D+00 E= 3.378848D-01 MO Center= 4.8D-01, 8.0D-01, 2.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.128628 12 C pz 60 1.875188 7 C s - 78 -1.498382 9 O s 53 -1.360178 6 C py - 8 -1.302969 1 C py 51 1.168899 6 C s - 24 -0.967245 3 C s 116 0.903409 13 O py - 6 -0.897331 1 C s 17 -0.651273 2 C py + 108 2.128636 12 C pz 60 1.875177 7 C s + 78 -1.498394 9 O s 53 -1.360188 6 C py + 8 -1.302974 1 C py 51 1.168915 6 C s + 24 -0.967239 3 C s 116 0.903400 13 O py + 6 -0.897371 1 C s 17 -0.651254 2 C py - Vector 70 Occ=0.000000D+00 E= 3.566656D-01 + Vector 70 Occ=0.000000D+00 E= 3.566657D-01 MO Center= -2.9D-01, -7.5D-01, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.930163 6 C s 97 -1.788415 11 C px - 33 -1.734209 4 C s 17 -1.489721 2 C py - 52 -1.471879 6 C px 96 -1.391871 11 C s - 61 1.132246 7 C px 60 0.915803 7 C s - 98 0.761429 11 C py 16 0.748611 2 C px + 51 2.930181 6 C s 97 -1.788398 11 C px + 33 -1.734156 4 C s 17 -1.489700 2 C py + 52 -1.471879 6 C px 96 -1.391892 11 C s + 61 1.132244 7 C px 60 0.915790 7 C s + 98 0.761461 11 C py 16 0.748616 2 C px - Vector 71 Occ=0.000000D+00 E= 3.886332D-01 + Vector 71 Occ=0.000000D+00 E= 3.886328D-01 MO Center= 7.4D-02, -1.1D+00, -4.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.310692 1 C s 60 -2.234153 7 C s - 51 2.056217 6 C s 25 1.998309 3 C px - 98 -1.386402 11 C py 69 -1.328414 8 O s - 53 1.212624 6 C py 35 1.196495 4 C py - 61 1.202382 7 C px 52 1.119360 6 C px + 6 2.310703 1 C s 60 -2.234118 7 C s + 51 2.056265 6 C s 25 1.998318 3 C px + 98 -1.386385 11 C py 69 -1.328422 8 O s + 53 1.212622 6 C py 35 1.196464 4 C py + 61 1.202387 7 C px 52 1.119327 6 C px - Vector 72 Occ=0.000000D+00 E= 4.928945D-01 + Vector 72 Occ=0.000000D+00 E= 4.928939D-01 MO Center= 2.1D-01, -1.2D+00, -3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.279606 1 C s 15 -2.121604 2 C s - 53 2.095625 6 C py 24 -1.840792 3 C s - 33 1.839716 4 C s 8 1.602019 1 C py - 16 1.532499 2 C px 34 -1.502922 4 C px - 62 -1.463786 7 C py 26 -1.363209 3 C py + 6 2.279821 1 C s 15 -2.121742 2 C s + 53 2.095890 6 C py 24 -1.840921 3 C s + 33 1.839830 4 C s 8 1.602224 1 C py + 16 1.532640 2 C px 34 -1.503071 4 C px + 62 -1.463852 7 C py 26 -1.363321 3 C py - Vector 73 Occ=0.000000D+00 E= 4.947470D-01 + Vector 73 Occ=0.000000D+00 E= 4.947469D-01 MO Center= -1.8D-01, 1.3D-01, 2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.028384 6 C py 61 1.969334 7 C px - 8 1.557795 1 C py 6 1.384716 1 C s - 34 -1.305780 4 C px 16 1.295775 2 C px - 15 -1.252407 2 C s 24 -1.148973 3 C s - 25 -1.069076 3 C px 98 -0.998364 11 C py + 53 2.028273 6 C py 61 1.969240 7 C px + 8 1.557712 1 C py 6 1.384592 1 C s + 34 -1.305678 4 C px 16 1.295658 2 C px + 15 -1.252246 2 C s 24 -1.148823 3 C s + 25 -1.069051 3 C px 98 -0.998342 11 C py - Vector 74 Occ=0.000000D+00 E= 5.064889D-01 + Vector 74 Occ=0.000000D+00 E= 5.064886D-01 MO Center= 6.8D-01, -6.2D-02, 6.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.166941 1 C s 15 -1.969978 2 C s - 33 1.800775 4 C s 24 -1.745470 3 C s - 53 1.444576 6 C py 26 -1.384701 3 C py - 34 -1.354907 4 C px 16 1.201597 2 C px - 60 1.159568 7 C s 62 -1.153411 7 C py + 6 2.166862 1 C s 15 -1.969859 2 C s + 33 1.800675 4 C s 24 -1.745368 3 C s + 53 1.444476 6 C py 26 -1.384627 3 C py + 34 -1.354819 4 C px 16 1.201506 2 C px + 60 1.159521 7 C s 62 -1.153353 7 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=261095424 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=261095424 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -2908,13 +2917,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.04047889 y = -0.03842037 z = 0.05066618 + x = -0.04047920 y = -0.03841958 z = 0.05066620 moments of inertia (a.u.) ------------------ - 2478.083695258067 -13.844198384332 10.075236119006 - -13.844198384332 1655.599491803989 -26.559547977730 - 10.075236119006 -26.559547977730 3722.700756849565 + 2478.081544936154 -13.840110123623 10.076614053931 + -13.840110123623 1655.595903221466 -26.559232158664 + 10.076614053931 -26.559232158664 3722.695106823568 Multipole analysis of the density --------------------------------- @@ -2923,16 +2932,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.637697 0.213387 0.213387 0.210923 - 1 0 1 0 0.246502 0.501884 0.501884 -0.757267 - 1 0 0 1 -0.761111 -2.040048 -2.040048 3.318986 + 1 1 0 0 0.637690 0.213396 0.213396 0.210897 + 1 0 1 0 0.246476 0.501837 0.501837 -0.757199 + 1 0 0 1 -0.761068 -2.040028 -2.040028 3.318988 - 2 2 0 0 -51.722075 -415.708444 -415.708444 779.694812 - 2 1 1 0 -6.716456 -1.054561 -1.054561 -4.607334 - 2 1 0 1 -0.298688 4.175688 4.175688 -8.650065 - 2 0 2 0 -44.867175 -659.416891 -659.416891 1273.966608 - 2 0 1 1 -2.857630 -1.934503 -1.934503 1.011376 - 2 0 0 2 -60.427866 -84.124683 -84.124683 107.821500 + 2 2 0 0 -51.721993 -415.707499 -415.707499 779.693005 + 2 1 1 0 -6.716419 -1.053451 -1.053451 -4.609517 + 2 1 0 1 -0.298643 4.176072 4.176072 -8.650787 + 2 0 2 0 -44.867053 -659.416276 -659.416276 1273.965498 + 2 0 1 1 -2.857525 -1.934376 -1.934376 1.011227 + 2 0 0 2 -60.427790 -84.124639 -84.124639 107.821487 Parallel integral file used 498 records with 0 large values @@ -2956,39 +2965,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.647034 -4.392172 0.420402 -0.003339 0.005468 -0.000397 - 2 C 3.646898 -1.573440 -0.738188 -0.000639 -0.000755 -0.000644 - 3 C 1.716569 -5.560202 0.391660 0.002185 0.000277 -0.000638 - 4 C 3.869905 -4.146365 -0.195226 -0.000674 0.000262 0.000806 - 5 C 1.000138 6.628620 -0.463125 -0.000020 0.000664 -0.004036 - 6 C -0.911778 -1.804857 -0.125271 0.006201 -0.004029 0.000006 - 7 C 1.279353 -0.406455 -0.680201 -0.003650 -0.002545 0.001938 - 8 O -5.407467 -2.100629 0.517740 -0.005078 -0.004984 0.002523 - 9 O 1.350470 3.459727 2.871389 0.000196 0.001714 0.001266 - 10 O -3.806015 1.703179 -0.722036 0.004360 0.000093 -0.001471 - 11 C -3.533285 -0.803186 -0.066006 0.001992 0.005730 -0.002907 - 12 C 1.197298 4.011256 0.624699 0.002024 -0.004047 -0.000612 - 13 O 1.200237 2.200868 -1.314953 -0.001898 0.004082 -0.001797 - 14 H -5.616858 2.137898 -0.609819 -0.003966 0.000473 0.000324 - 15 H -2.320028 -5.487807 0.868677 0.000848 -0.002870 0.000697 - 16 H 5.304094 -0.461264 -1.199866 0.001379 -0.001188 -0.000210 - 17 H 1.874396 -7.558671 0.822856 0.000172 -0.000594 0.000117 - 18 H 5.714916 -5.041846 -0.227210 0.000154 -0.000636 0.000210 - 19 H -0.738651 6.800133 -1.565607 -0.001272 0.000965 0.002465 - 20 H 0.960454 8.003029 1.075866 -0.000411 0.001415 -0.000159 - 21 H 2.626418 7.026893 -1.675506 0.001436 0.000508 0.002519 + 1 C -0.647036 -4.392168 0.420403 -0.003339 0.005471 -0.000398 + 2 C 3.646905 -1.573439 -0.738191 -0.000638 -0.000753 -0.000645 + 3 C 1.716565 -5.560202 0.391661 0.002183 0.000277 -0.000637 + 4 C 3.869909 -4.146370 -0.195227 -0.000674 0.000261 0.000806 + 5 C 1.000130 6.628615 -0.463125 -0.000021 0.000662 -0.004036 + 6 C -0.911778 -1.804860 -0.125269 0.006201 -0.004032 0.000006 + 7 C 1.279350 -0.406458 -0.680201 -0.003654 -0.002545 0.001938 + 8 O -5.407466 -2.100614 0.517741 -0.005078 -0.004984 0.002523 + 9 O 1.350457 3.459722 2.871388 0.000197 0.001713 0.001268 + 10 O -3.805997 1.703186 -0.722034 0.004362 0.000091 -0.001471 + 11 C -3.533279 -0.803179 -0.066005 0.001993 0.005732 -0.002908 + 12 C 1.197290 4.011254 0.624698 0.002024 -0.004046 -0.000617 + 13 O 1.200233 2.200868 -1.314953 -0.001899 0.004083 -0.001795 + 14 H -5.616841 2.137908 -0.609815 -0.003967 0.000473 0.000324 + 15 H -2.320028 -5.487802 0.868679 0.000848 -0.002870 0.000697 + 16 H 5.304102 -0.461259 -1.199871 0.001380 -0.001188 -0.000210 + 17 H 1.874392 -7.558674 0.822858 0.000172 -0.000596 0.000117 + 18 H 5.714924 -5.041855 -0.227211 0.000156 -0.000637 0.000210 + 19 H -0.738657 6.800126 -1.565610 -0.001271 0.000965 0.002465 + 20 H 0.960441 8.003024 1.075867 -0.000411 0.001415 -0.000158 + 21 H 2.626413 7.026890 -1.675504 0.001436 0.000508 0.002519 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.27 | + | CPU | 0.07 | 15.48 | ---------------------------------------- - | WALL | 0.07 | 17.27 | + | WALL | 0.07 | 15.48 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -648.49438216 -7.8D-03 0.00742 0.00134 0.09872 0.22765 260.7 +@ 1 -648.49438216 -7.8D-03 0.00742 0.00134 0.09872 0.22764 244.8 @@ -3001,15 +3010,15 @@ rate(mb/s): 0.00e+00 0.00e+00 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.39524 0.00135 - 2 Stretch 1 6 1.40626 -0.00120 - 3 Stretch 1 15 1.08453 0.00099 - 4 Stretch 2 4 1.39651 -0.00057 + 2 Stretch 1 6 1.40626 -0.00121 + 3 Stretch 1 15 1.08452 0.00099 + 4 Stretch 2 4 1.39652 -0.00057 5 Stretch 2 7 1.39712 0.00213 - 6 Stretch 2 16 1.08402 0.00052 + 6 Stretch 2 16 1.08403 0.00052 7 Stretch 3 4 1.39809 -0.00202 8 Stretch 3 17 1.08510 0.00062 9 Stretch 4 18 1.08539 0.00041 - 10 Stretch 5 12 1.50354 0.00298 + 10 Stretch 5 12 1.50353 0.00298 11 Stretch 5 19 1.09327 -0.00017 12 Stretch 5 20 1.09209 0.00083 13 Stretch 5 21 1.09391 -0.00025 @@ -3017,80 +3026,80 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.48539 0.00295 16 Stretch 7 13 1.42065 0.00523 17 Stretch 8 11 1.24516 0.00742 - 18 Stretch 9 12 1.22688 0.00083 + 18 Stretch 9 12 1.22688 0.00084 19 Stretch 10 11 1.37857 0.00079 20 Stretch 10 14 0.98727 0.00398 21 Stretch 12 13 1.40404 0.00189 - 22 Bend 1 3 4 119.73549 0.00031 - 23 Bend 1 3 17 119.89819 -0.00009 - 24 Bend 1 6 7 118.22820 0.00050 - 25 Bend 1 6 11 115.85765 -0.00041 - 26 Bend 2 4 3 119.90486 0.00006 - 27 Bend 2 4 18 119.89792 0.00027 - 28 Bend 2 7 6 120.74947 -0.00115 - 29 Bend 2 7 13 116.77677 -0.00017 - 30 Bend 3 1 6 121.22372 0.00010 - 31 Bend 3 1 15 119.82418 -0.00162 - 32 Bend 3 4 18 120.19714 -0.00032 - 33 Bend 4 2 7 120.14556 0.00018 - 34 Bend 4 2 16 120.48606 -0.00103 - 35 Bend 4 3 17 120.36631 -0.00022 - 36 Bend 5 12 9 126.49383 -0.00198 - 37 Bend 5 12 13 110.41033 0.00155 - 38 Bend 6 1 15 118.95208 0.00152 - 39 Bend 6 7 13 122.41473 0.00132 + 22 Bend 1 3 4 119.73556 0.00031 + 23 Bend 1 3 17 119.89830 -0.00009 + 24 Bend 1 6 7 118.22828 0.00050 + 25 Bend 1 6 11 115.85786 -0.00041 + 26 Bend 2 4 3 119.90477 0.00006 + 27 Bend 2 4 18 119.89791 0.00027 + 28 Bend 2 7 6 120.74960 -0.00115 + 29 Bend 2 7 13 116.77659 -0.00017 + 30 Bend 3 1 6 121.22379 0.00010 + 31 Bend 3 1 15 119.82410 -0.00162 + 32 Bend 3 4 18 120.19725 -0.00032 + 33 Bend 4 2 7 120.14530 0.00018 + 34 Bend 4 2 16 120.48616 -0.00103 + 35 Bend 4 3 17 120.36613 -0.00022 + 36 Bend 5 12 9 126.49393 -0.00198 + 37 Bend 5 12 13 110.41031 0.00156 + 38 Bend 6 1 15 118.95209 0.00152 + 39 Bend 6 7 13 122.41478 0.00132 40 Bend 6 11 8 123.52802 -0.00096 - 41 Bend 6 11 10 115.83485 0.00030 - 42 Bend 7 2 16 119.36786 0.00085 - 43 Bend 7 6 11 125.91373 -0.00009 + 41 Bend 6 11 10 115.83483 0.00030 + 42 Bend 7 2 16 119.36802 0.00085 + 43 Bend 7 6 11 125.91344 -0.00009 44 Bend 7 13 12 119.33148 -0.00137 - 45 Bend 8 11 10 120.63602 0.00066 - 46 Bend 9 12 13 123.09484 0.00042 - 47 Bend 11 10 14 108.09801 -0.00046 - 48 Bend 12 5 19 109.82742 0.00024 - 49 Bend 12 5 20 109.22726 0.00049 + 45 Bend 8 11 10 120.63603 0.00066 + 46 Bend 9 12 13 123.09476 0.00042 + 47 Bend 11 10 14 108.09787 -0.00046 + 48 Bend 12 5 19 109.82740 0.00024 + 49 Bend 12 5 20 109.22721 0.00049 50 Bend 12 5 21 110.33055 -0.00032 - 51 Bend 19 5 20 109.05491 -0.00094 - 52 Bend 19 5 21 109.46027 0.00117 - 53 Bend 20 5 21 108.91569 -0.00066 - 54 Torsion 1 3 4 2 0.28083 0.00005 - 55 Torsion 1 3 4 18 -179.81643 0.00003 - 56 Torsion 1 6 7 2 1.31588 0.00040 - 57 Torsion 1 6 7 13 178.43076 0.00064 - 58 Torsion 1 6 11 8 2.68345 0.00039 - 59 Torsion 1 6 11 10 -176.93375 0.00060 + 51 Bend 19 5 20 109.05495 -0.00094 + 52 Bend 19 5 21 109.46028 0.00117 + 53 Bend 20 5 21 108.91570 -0.00066 + 54 Torsion 1 3 4 2 0.28082 0.00005 + 55 Torsion 1 3 4 18 -179.81644 0.00003 + 56 Torsion 1 6 7 2 1.31587 0.00040 + 57 Torsion 1 6 7 13 178.43077 0.00064 + 58 Torsion 1 6 11 8 2.68343 0.00039 + 59 Torsion 1 6 11 10 -176.93380 0.00060 60 Torsion 2 4 3 17 -179.76438 -0.00001 - 61 Torsion 2 7 6 11 -178.43790 0.00056 - 62 Torsion 2 7 13 12 -97.23019 0.00128 + 61 Torsion 2 7 6 11 -178.43794 0.00056 + 62 Torsion 2 7 13 12 -97.23030 0.00128 63 Torsion 3 1 6 7 -0.61948 -0.00022 - 64 Torsion 3 1 6 11 179.15892 -0.00037 + 64 Torsion 3 1 6 11 179.15895 -0.00037 65 Torsion 3 4 2 7 0.41164 0.00015 - 66 Torsion 3 4 2 16 -179.85333 -0.00012 - 67 Torsion 4 2 7 6 -1.22830 -0.00038 - 68 Torsion 4 2 7 13 -178.50029 -0.00065 - 69 Torsion 4 3 1 6 -0.16968 -0.00003 - 70 Torsion 4 3 1 15 179.77979 -0.00014 - 71 Torsion 5 12 13 7 -177.67913 -0.00012 - 72 Torsion 6 1 3 17 179.87532 0.00003 + 66 Torsion 3 4 2 16 -179.85332 -0.00012 + 67 Torsion 4 2 7 6 -1.22829 -0.00038 + 68 Torsion 4 2 7 13 -178.50030 -0.00065 + 69 Torsion 4 3 1 6 -0.16967 -0.00003 + 70 Torsion 4 3 1 15 179.77980 -0.00014 + 71 Torsion 5 12 13 7 -177.67910 -0.00012 + 72 Torsion 6 1 3 17 179.87531 0.00003 73 Torsion 6 7 2 16 179.03371 -0.00011 - 74 Torsion 6 7 13 12 85.54704 0.00107 - 75 Torsion 6 11 10 14 -179.98832 -0.00013 - 76 Torsion 7 2 4 18 -179.49139 0.00017 + 74 Torsion 6 7 13 12 85.54690 0.00107 + 75 Torsion 6 11 10 14 -179.98831 -0.00013 + 76 Torsion 7 2 4 18 -179.49140 0.00017 77 Torsion 7 6 1 15 179.43062 -0.00011 - 78 Torsion 7 6 11 8 -177.55763 0.00023 - 79 Torsion 7 6 11 10 2.82517 0.00044 - 80 Torsion 7 13 12 9 2.66305 -0.00004 - 81 Torsion 8 11 10 14 0.38255 0.00008 - 82 Torsion 9 12 5 19 -121.10941 0.00062 - 83 Torsion 9 12 5 20 -1.55148 -0.00009 - 84 Torsion 9 12 5 21 118.14213 -0.00078 - 85 Torsion 11 6 1 15 -0.79098 -0.00026 - 86 Torsion 11 6 7 13 -1.32301 0.00080 - 87 Torsion 13 7 2 16 1.76171 -0.00038 - 88 Torsion 13 12 5 19 59.24718 0.00070 - 89 Torsion 13 12 5 20 178.80510 -0.00001 - 90 Torsion 13 12 5 21 -61.50129 -0.00071 - 91 Torsion 15 1 3 17 -0.17522 -0.00008 + 78 Torsion 7 6 11 8 -177.55762 0.00023 + 79 Torsion 7 6 11 10 2.82516 0.00044 + 80 Torsion 7 13 12 9 2.66299 -0.00004 + 81 Torsion 8 11 10 14 0.38254 0.00008 + 82 Torsion 9 12 5 19 -121.10936 0.00062 + 83 Torsion 9 12 5 20 -1.55142 -0.00009 + 84 Torsion 9 12 5 21 118.14217 -0.00078 + 85 Torsion 11 6 1 15 -0.79096 -0.00026 + 86 Torsion 11 6 7 13 -1.32304 0.00080 + 87 Torsion 13 7 2 16 1.76169 -0.00038 + 88 Torsion 13 12 5 19 59.24713 0.00070 + 89 Torsion 13 12 5 20 178.80507 -0.00001 + 90 Torsion 13 12 5 21 -61.50134 -0.00071 + 91 Torsion 15 1 3 17 -0.17521 -0.00008 92 Torsion 16 2 4 18 0.24364 -0.00010 93 Torsion 17 3 4 18 0.13836 -0.00003 @@ -3173,21 +3182,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 257.5 - Time prior to 1st pass: 257.5 + Time after variat. SCF: 237.6 + Time prior to 1st pass: 237.6 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12911 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.933D+06 #integrals = 2.183D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66327 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -3196,23 +3205,23 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4929010531 -1.42D+03 9.40D-04 7.77D-03 276.0 - d= 0,ls=0.0,diis 2 -648.4949775738 -2.08D-03 1.66D-04 1.27D-04 282.4 - d= 0,ls=0.0,diis 3 -648.4949945706 -1.70D-05 8.02D-05 1.02D-04 288.9 - d= 0,ls=0.0,diis 4 -648.4950049406 -1.04D-05 3.07D-05 1.76D-05 295.4 - d= 0,ls=0.0,diis 5 -648.4950065745 -1.63D-06 1.17D-05 3.79D-06 301.9 - d= 0,ls=0.0,diis 6 -648.4950069255 -3.51D-07 4.27D-06 4.12D-07 308.4 + d= 0,ls=0.0,diis 1 -648.4929009623 -1.42D+03 9.40D-04 7.77D-03 256.1 + d= 0,ls=0.0,diis 2 -648.4949775783 -2.08D-03 1.66D-04 1.27D-04 261.8 + d= 0,ls=0.0,diis 3 -648.4949944663 -1.69D-05 8.05D-05 1.03D-04 267.4 + d= 0,ls=0.0,diis 4 -648.4950049027 -1.04D-05 3.09D-05 1.82D-05 273.1 + d= 0,ls=0.0,diis 5 -648.4950065888 -1.69D-06 1.18D-05 3.83D-06 278.8 + d= 0,ls=0.0,diis 6 -648.4950069440 -3.55D-07 4.27D-06 4.11D-07 284.5 - Total DFT energy = -648.495006925485 - One electron energy = -2422.280483619052 - Coulomb energy = 1084.433904540204 - Exchange-Corr. energy = -86.119154004156 - Nuclear repulsion energy = 775.470726157519 + Total DFT energy = -648.495006943997 + One electron energy = -2422.279748849002 + Coulomb energy = 1084.433540458298 + Exchange-Corr. energy = -86.119150964147 + Nuclear repulsion energy = 775.470352410854 - Numeric. integr. density = 94.000009684072 + Numeric. integr. density = 94.000009686101 - Total iterative time = 50.9s + Total iterative time = 46.8s @@ -3229,558 +3238,558 @@ aspirin MO Center= -1.6D+00, 4.0D-01, -6.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.321709 10 O s 83 0.301759 10 O s - 92 0.213366 11 C s 65 0.204012 8 O s - 69 0.188616 8 O s 114 0.189243 13 O s - 110 0.157222 13 O s + 87 0.321711 10 O s 83 0.301760 10 O s + 92 0.213369 11 C s 65 0.204017 8 O s + 69 0.188620 8 O s 114 0.189234 13 O s + 110 0.157214 13 O s Vector 15 Occ=2.000000D+00 E=-1.114197D+00 - MO Center= 3.7D-03, 1.1D+00, 1.2D-01, r^2= 3.1D+00 + MO Center= 3.8D-03, 1.1D+00, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.322497 13 O s 110 0.289072 13 O s - 74 0.217955 9 O s 78 0.212009 9 O s - 101 0.207922 12 C s 87 -0.170087 10 O s - 83 -0.155063 10 O s + 114 0.322495 13 O s 110 0.289071 13 O s + 74 0.217962 9 O s 78 0.212016 9 O s + 101 0.207926 12 C s 87 -0.170079 10 O s + 83 -0.155056 10 O s - Vector 16 Occ=2.000000D+00 E=-1.038883D+00 + Vector 16 Occ=2.000000D+00 E=-1.038884D+00 MO Center= 6.0D-01, 1.5D+00, 5.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.348952 9 O s 114 0.350062 13 O s - 78 -0.344826 9 O s 110 0.278459 13 O s - 104 -0.218562 12 C pz 73 0.157931 9 O s + 74 0.348948 9 O s 114 -0.350069 13 O s + 78 0.344821 9 O s 110 -0.278465 13 O s + 104 0.218562 12 C pz 73 -0.157929 9 O s Vector 17 Occ=2.000000D+00 E=-1.029736D+00 MO Center= -2.3D+00, -2.4D-01, 1.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.373586 8 O s 87 -0.351626 10 O s - 65 0.347799 8 O s 83 -0.297659 10 O s - 94 -0.184772 11 C py 64 -0.159346 8 O s + 69 0.373584 8 O s 87 -0.351629 10 O s + 65 0.347797 8 O s 83 -0.297662 10 O s + 94 -0.184772 11 C py 64 -0.159345 8 O s - Vector 18 Occ=2.000000D+00 E=-8.828534D-01 + Vector 18 Occ=2.000000D+00 E=-8.828533D-01 MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201948 6 C s 2 0.179469 1 C s - 56 0.173604 7 C s 11 0.169625 2 C s + 47 0.201948 6 C s 2 0.179470 1 C s + 56 0.173603 7 C s 11 0.169625 2 C s 20 0.166375 3 C s 29 0.167133 4 C s - Vector 19 Occ=2.000000D+00 E=-7.923176D-01 + Vector 19 Occ=2.000000D+00 E=-7.923174D-01 MO Center= 5.7D-01, -8.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.229052 4 C s 47 -0.225620 6 C s - 20 0.164508 3 C s 33 0.163777 4 C s - 51 -0.150406 6 C s + 29 0.229053 4 C s 47 -0.225623 6 C s + 20 0.164506 3 C s 33 0.163778 4 C s + 51 -0.150408 6 C s - Vector 20 Occ=2.000000D+00 E=-7.855474D-01 + Vector 20 Occ=2.000000D+00 E=-7.855473D-01 MO Center= 5.4D-01, 1.2D-01, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.197871 1 C s 11 -0.191405 2 C s - 38 0.182451 5 C s 42 0.163338 5 C s + 2 0.197870 1 C s 11 -0.191403 2 C s + 38 0.182454 5 C s 42 0.163340 5 C s - Vector 21 Occ=2.000000D+00 E=-7.514588D-01 + Vector 21 Occ=2.000000D+00 E=-7.514586D-01 MO Center= 6.5D-01, 8.4D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.264648 5 C s 42 0.242882 5 C s - 20 -0.183446 3 C s 11 0.152498 2 C s + 38 0.264647 5 C s 42 0.242882 5 C s + 20 -0.183446 3 C s 11 0.152499 2 C s - Vector 22 Occ=2.000000D+00 E=-6.826576D-01 + Vector 22 Occ=2.000000D+00 E=-6.826573D-01 MO Center= -2.7D-01, -5.9D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.211175 11 C s 29 0.192471 4 C s - 96 0.175233 11 C s 84 0.172723 10 O px + 96 0.175234 11 C s 84 0.172723 10 O px 85 -0.161185 10 O py - Vector 23 Occ=2.000000D+00 E=-6.485561D-01 + Vector 23 Occ=2.000000D+00 E=-6.485555D-01 MO Center= 5.5D-01, -1.7D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.259563 13 O py 20 -0.172591 3 C s + 112 0.259561 13 O py 20 -0.172591 3 C s - Vector 24 Occ=2.000000D+00 E=-6.129332D-01 + Vector 24 Occ=2.000000D+00 E=-6.129330D-01 MO Center= 2.6D-02, -7.1D-01, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.212394 7 C px 85 -0.187787 10 O py + 57 0.212393 7 C px 85 -0.187786 10 O py 48 -0.160344 6 C px - Vector 25 Occ=2.000000D+00 E=-5.913814D-01 + Vector 25 Occ=2.000000D+00 E=-5.913811D-01 MO Center= 1.4D-01, -2.8D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.197877 13 O py 58 -0.187333 7 C py - 85 -0.176792 10 O py 94 0.166488 11 C py - 48 0.154417 6 C px + 112 -0.197878 13 O py 58 0.187333 7 C py + 85 0.176792 10 O py 94 -0.166488 11 C py + 48 -0.154416 6 C px - Vector 26 Occ=2.000000D+00 E=-5.331820D-01 + Vector 26 Occ=2.000000D+00 E=-5.331819D-01 MO Center= 9.1D-02, -1.1D+00, -1.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.195361 11 C py 22 0.189793 3 C py - 13 -0.184936 2 C py 85 -0.181426 10 O py - 124 -0.159478 17 H s 48 0.155713 6 C px - 6 0.152124 1 C s 93 -0.150614 11 C px + 94 -0.195361 11 C py 22 -0.189793 3 C py + 13 0.184936 2 C py 85 0.181426 10 O py + 124 0.159478 17 H s 48 -0.155713 6 C px + 6 -0.152124 1 C s 93 0.150614 11 C px - Vector 27 Occ=2.000000D+00 E=-5.089052D-01 + Vector 27 Occ=2.000000D+00 E=-5.089050D-01 MO Center= 3.3D-01, -7.6D-01, -1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.203295 8 O s 30 0.197778 4 C px - 57 -0.197901 7 C px 4 -0.165420 1 C py - 12 0.162556 2 C px 111 -0.161324 13 O px - 49 0.151116 6 C py + 69 0.203294 8 O s 30 0.197780 4 C px + 57 -0.197901 7 C px 4 -0.165419 1 C py + 12 0.162556 2 C px 111 -0.161322 13 O px + 49 0.151115 6 C py - Vector 28 Occ=2.000000D+00 E=-4.981947D-01 + Vector 28 Occ=2.000000D+00 E=-4.981946D-01 MO Center= 5.3D-01, 2.1D+00, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.288055 12 C py 41 0.209018 5 C pz - 76 0.209965 9 O py 40 -0.199584 5 C py - 105 0.168603 12 C s 101 0.162719 12 C s - 78 -0.161459 9 O s + 103 0.288053 12 C py 41 0.209019 5 C pz + 76 0.209966 9 O py 40 -0.199580 5 C py + 105 0.168602 12 C s 101 0.162719 12 C s + 78 -0.161461 9 O s - Vector 29 Occ=2.000000D+00 E=-4.858784D-01 + Vector 29 Occ=2.000000D+00 E=-4.858781D-01 MO Center= 5.4D-01, -3.1D-01, -6.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.199085 4 C px 126 0.162354 18 H s - 31 -0.159397 4 C py 113 0.155029 13 O pz - 85 -0.153504 10 O py 97 -0.150056 11 C px + 30 0.199084 4 C px 126 0.162354 18 H s + 31 -0.159398 4 C py 113 0.155027 13 O pz + 85 -0.153504 10 O py 97 -0.150055 11 C px - Vector 30 Occ=2.000000D+00 E=-4.730976D-01 + Vector 30 Occ=2.000000D+00 E=-4.730975D-01 MO Center= 4.8D-01, 7.9D-01, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.289393 9 O s 77 0.248365 9 O pz + 78 0.289393 9 O s 77 0.248368 9 O pz 113 -0.216217 13 O pz 51 0.154722 6 C s - 104 -0.154266 12 C pz 74 0.150285 9 O s + 104 -0.154267 12 C pz 74 0.150285 9 O s Vector 31 Occ=2.000000D+00 E=-4.706559D-01 MO Center= -1.3D+00, -7.0D-01, 8.6D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.281876 8 O s 84 0.259573 10 O px - 67 -0.218422 8 O py 87 0.219180 10 O s - 66 -0.198005 8 O px 65 0.165919 8 O s - 57 0.157931 7 C px 92 -0.158526 11 C s - 88 0.152213 10 O px 93 0.152127 11 C px + 69 0.281879 8 O s 84 0.259572 10 O px + 67 -0.218425 8 O py 87 0.219180 10 O s + 66 -0.198008 8 O px 65 0.165921 8 O s + 57 0.157930 7 C px 92 -0.158526 11 C s + 88 0.152213 10 O px 93 0.152129 11 C px Vector 32 Occ=2.000000D+00 E=-4.608711D-01 MO Center= 2.1D-01, 1.2D+00, 2.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.260127 5 C px 102 0.224303 12 C px - 75 0.161424 9 O px 69 0.152007 8 O s + 75 0.161426 9 O px 69 0.152003 8 O s - Vector 33 Occ=2.000000D+00 E=-4.538100D-01 + Vector 33 Occ=2.000000D+00 E=-4.538099D-01 MO Center= -1.4D+00, -1.5D-01, 2.3D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.305848 11 C pz 86 0.282551 10 O pz - 68 0.257141 8 O pz 90 0.178963 10 O pz + 95 0.305848 11 C pz 86 0.282549 10 O pz + 68 0.257142 8 O pz 90 0.178962 10 O pz 99 0.169760 11 C pz Vector 34 Occ=2.000000D+00 E=-4.513307D-01 MO Center= 4.9D-01, -8.1D-01, -1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230215 1 C py 12 0.214407 2 C px - 13 0.189990 2 C py 122 0.187710 16 H s - 49 -0.167071 6 C py 120 -0.165305 15 H s - 3 0.160671 1 C px + 4 0.230214 1 C py 12 0.214405 2 C px + 13 0.189989 2 C py 122 0.187709 16 H s + 49 -0.167071 6 C py 120 -0.165304 15 H s + 3 0.160669 1 C px - Vector 35 Occ=2.000000D+00 E=-4.169947D-01 + Vector 35 Occ=2.000000D+00 E=-4.169946D-01 MO Center= 5.0D-01, 2.7D+00, 4.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.343455 5 C pz 130 0.260531 20 H s - 131 0.212635 20 H s 40 0.205966 5 C py + 41 0.343456 5 C pz 130 0.260530 20 H s + 131 0.212635 20 H s 40 0.205964 5 C py - Vector 36 Occ=2.000000D+00 E=-4.084619D-01 + Vector 36 Occ=2.000000D+00 E=-4.084622D-01 MO Center= 5.5D-01, -2.1D-03, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.273390 9 O pz 104 -0.201993 12 C pz - 22 0.192213 3 C py 113 0.190755 13 O pz - 81 0.152230 9 O pz + 77 0.273386 9 O pz 104 -0.201991 12 C pz + 22 0.192216 3 C py 113 0.190757 13 O pz + 81 0.152227 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.031123D-01 + Vector 37 Occ=2.000000D+00 E=-4.031121D-01 MO Center= -1.2D+00, 2.7D-01, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.284976 10 O px 66 0.283113 8 O px - 85 0.187339 10 O py 53 -0.183707 6 C py - 87 0.183993 10 O s 97 0.182411 11 C px - 70 0.171297 8 O px 51 -0.164553 6 C s - 93 -0.156225 11 C px 52 0.153431 6 C px + 84 0.284977 10 O px 66 0.283112 8 O px + 85 0.187340 10 O py 53 -0.183707 6 C py + 87 0.183995 10 O s 97 0.182412 11 C px + 70 0.171296 8 O px 51 -0.164551 6 C s + 93 -0.156223 11 C px 52 0.153433 6 C px - Vector 38 Occ=2.000000D+00 E=-3.943867D-01 + Vector 38 Occ=2.000000D+00 E=-3.943865D-01 MO Center= 7.1D-01, 5.5D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.243307 5 C px 111 -0.242996 13 O px - 21 0.215299 3 C px 30 -0.190861 4 C px - 3 -0.185595 1 C px 75 -0.153255 9 O px + 39 0.243309 5 C px 111 -0.242995 13 O px + 21 0.215297 3 C px 30 -0.190860 4 C px + 3 -0.185593 1 C px 75 -0.153258 9 O px - Vector 39 Occ=2.000000D+00 E=-3.832385D-01 + Vector 39 Occ=2.000000D+00 E=-3.832383D-01 MO Center= 6.2D-01, -1.3D+00, -2.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.213097 4 C py 4 0.192194 1 C py - 22 -0.177900 3 C py 23 0.175655 3 C pz - 14 0.171913 2 C pz 124 0.153638 17 H s - 13 -0.152823 2 C py 50 0.151506 6 C pz + 31 0.213097 4 C py 4 0.192193 1 C py + 22 -0.177899 3 C py 23 0.175655 3 C pz + 14 0.171913 2 C pz 124 0.153637 17 H s + 13 -0.152822 2 C py 50 0.151506 6 C pz - Vector 40 Occ=2.000000D+00 E=-3.707178D-01 + Vector 40 Occ=2.000000D+00 E=-3.707181D-01 MO Center= 3.1D-01, 1.4D-01, 2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.286502 9 O px 102 0.192038 12 C px - 57 -0.186911 7 C px 79 0.182646 9 O px - 30 -0.179063 4 C px 21 0.177726 3 C px - 3 -0.175020 1 C px 39 -0.152313 5 C px + 75 0.286503 9 O px 102 0.192037 12 C px + 57 -0.186910 7 C px 79 0.182647 9 O px + 30 -0.179064 4 C px 21 0.177726 3 C px + 3 -0.175021 1 C px 39 -0.152313 5 C px Vector 41 Occ=2.000000D+00 E=-3.637061D-01 MO Center= 6.4D-01, -5.1D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.277202 13 O pz 117 0.190117 13 O pz + 113 0.277201 13 O pz 117 0.190116 13 O pz 5 -0.185510 1 C pz 32 -0.186060 4 C pz - 112 -0.176039 13 O py 49 -0.152972 6 C py - 77 0.153298 9 O pz + 112 -0.176041 13 O py 49 -0.152973 6 C py + 77 0.153295 9 O pz Vector 42 Occ=2.000000D+00 E=-3.232759D-01 - MO Center= -2.0D+00, 5.6D-04, -8.8D-02, r^2= 3.0D+00 + MO Center= -2.0D+00, 5.7D-04, -8.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.465239 10 O pz 68 -0.384630 8 O pz - 90 0.362385 10 O pz 72 -0.272169 8 O pz + 86 0.465241 10 O pz 68 -0.384630 8 O pz + 90 0.362386 10 O pz 72 -0.272168 8 O pz - Vector 43 Occ=2.000000D+00 E=-3.102378D-01 + Vector 43 Occ=2.000000D+00 E=-3.102379D-01 MO Center= 5.7D-01, 1.0D+00, 8.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.493956 13 O px 115 0.367135 13 O px - 75 -0.359150 9 O px 79 -0.259766 9 O px + 111 0.493958 13 O px 115 0.367136 13 O px + 75 -0.359147 9 O px 79 -0.259763 9 O px - Vector 44 Occ=2.000000D+00 E=-2.877418D-01 + Vector 44 Occ=2.000000D+00 E=-2.877422D-01 MO Center= -1.8D+00, -2.2D-01, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.430743 8 O py 66 -0.285651 8 O px - 71 0.285253 8 O py 76 -0.272881 9 O py - 51 0.245130 6 C s 85 0.207584 10 O py - 89 0.198267 10 O py 98 0.198521 11 C py - 52 -0.177591 6 C px 70 -0.176530 8 O px + 67 0.430731 8 O py 66 -0.285643 8 O px + 71 0.285245 8 O py 76 -0.272904 9 O py + 51 0.245122 6 C s 85 0.207580 10 O py + 89 0.198263 10 O py 98 0.198516 11 C py + 52 -0.177588 6 C px 70 -0.176525 8 O px - Vector 45 Occ=2.000000D+00 E=-2.848928D-01 + Vector 45 Occ=2.000000D+00 E=-2.848933D-01 MO Center= -8.4D-02, 9.2D-01, 7.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.486303 9 O py 80 0.314513 9 O py - 67 0.234830 8 O py 42 -0.203854 5 C s - 114 0.191013 13 O s 66 -0.161423 8 O px - 71 0.158192 8 O py 107 0.154957 12 C py + 76 0.486289 9 O py 80 0.314505 9 O py + 67 0.234850 8 O py 42 -0.203849 5 C s + 114 0.191006 13 O s 66 -0.161437 8 O px + 71 0.158205 8 O py 107 0.154951 12 C py Vector 46 Occ=2.000000D+00 E=-2.741790D-01 MO Center= 3.8D-01, -1.5D+00, -4.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.315823 6 C pz 32 -0.288345 4 C pz - 14 -0.248374 2 C pz 5 0.239615 1 C pz - 54 0.231493 6 C pz 68 -0.218417 8 O pz - 36 -0.204653 4 C pz 18 -0.173724 2 C pz - 72 -0.159940 8 O pz 9 0.155603 1 C pz + 50 -0.315823 6 C pz 32 0.288346 4 C pz + 14 0.248374 2 C pz 5 -0.239615 1 C pz + 54 -0.231493 6 C pz 68 0.218416 8 O pz + 36 0.204654 4 C pz 18 0.173724 2 C pz + 72 0.159939 8 O pz 9 -0.155603 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.628620D-01 + Vector 47 Occ=2.000000D+00 E=-2.628618D-01 MO Center= 7.4D-01, -9.2D-01, -1.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.293781 3 C pz 59 -0.291823 7 C pz - 113 0.241705 13 O pz 14 -0.215396 2 C pz - 27 0.212045 3 C pz 117 0.197740 13 O pz + 113 0.241705 13 O pz 14 -0.215398 2 C pz + 27 0.212046 3 C pz 117 0.197740 13 O pz 5 0.193842 1 C pz 63 -0.174192 7 C pz - 18 -0.164479 2 C pz 76 0.165198 9 O py + 18 -0.164480 2 C pz 76 0.165196 9 O py - Vector 48 Occ=0.000000D+00 E=-6.401404D-02 + Vector 48 Occ=0.000000D+00 E=-6.401403D-02 MO Center= -4.4D-01, -1.1D+00, -3.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.327930 11 C pz 36 0.320709 4 C pz + 95 0.327930 11 C pz 36 0.320708 4 C pz 54 0.280939 6 C pz 32 0.276635 4 C pz 68 -0.272752 8 O pz 72 -0.262424 8 O pz - 9 -0.253720 1 C pz 99 0.245973 11 C pz - 59 -0.229822 7 C pz 63 -0.227474 7 C pz + 9 -0.253720 1 C pz 99 0.245974 11 C pz + 59 -0.229822 7 C pz 63 -0.227475 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.856009D-02 + Vector 49 Occ=0.000000D+00 E=-1.856012D-02 MO Center= 8.0D-01, -1.1D+00, -8.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.394881 2 C pz 9 0.391009 1 C pz - 27 -0.370829 3 C pz 63 -0.340046 7 C pz - 59 -0.318352 7 C pz 14 0.301063 2 C pz - 5 0.297152 1 C pz 23 -0.278286 3 C pz - 102 0.191371 12 C px 106 0.178618 12 C px + 18 0.394881 2 C pz 9 0.391008 1 C pz + 27 -0.370827 3 C pz 63 -0.340045 7 C pz + 59 -0.318351 7 C pz 14 0.301063 2 C pz + 5 0.297151 1 C pz 23 -0.278284 3 C pz + 102 0.191375 12 C px 106 0.178622 12 C px - Vector 50 Occ=0.000000D+00 E=-8.719338D-03 + Vector 50 Occ=0.000000D+00 E=-8.719362D-03 MO Center= 6.2D-01, 1.6D+00, 4.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.533551 12 C px 106 0.450506 12 C px - 79 -0.378705 9 O px 75 -0.375378 9 O px - 129 0.322504 19 H s 133 -0.315411 21 H s - 15 0.217988 2 C s 61 -0.217344 7 C px - 111 -0.214115 13 O px 51 -0.199608 6 C s + 102 0.533550 12 C px 106 0.450505 12 C px + 79 -0.378704 9 O px 75 -0.375377 9 O px + 129 0.322503 19 H s 133 -0.315410 21 H s + 15 0.217986 2 C s 61 -0.217342 7 C px + 111 -0.214114 13 O px 51 -0.199606 6 C s - Vector 51 Occ=0.000000D+00 E= 3.900925D-02 + Vector 51 Occ=0.000000D+00 E= 3.900917D-02 MO Center= -2.9D-01, -1.2D+00, -3.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.450966 4 C pz 95 -0.440490 11 C pz + 36 0.450966 4 C pz 95 -0.440491 11 C pz 99 -0.425044 11 C pz 27 -0.331415 3 C pz - 54 0.316959 6 C pz 18 -0.308004 2 C pz + 54 0.316959 6 C pz 18 -0.308003 2 C pz 32 0.290320 4 C pz 72 0.273669 8 O pz 50 0.256806 6 C pz 68 0.251510 8 O pz - Vector 52 Occ=0.000000D+00 E= 6.003883D-02 + Vector 52 Occ=0.000000D+00 E= 6.003899D-02 MO Center= -2.6D+00, 9.7D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.321899 14 H s 87 -0.826240 10 O s - 96 0.518727 11 C s 88 0.440612 10 O px - 52 0.437159 6 C px 60 -0.392198 7 C s - 129 0.333695 19 H s 42 -0.328508 5 C s + 119 1.321898 14 H s 87 -0.826241 10 O s + 96 0.518731 11 C s 88 0.440612 10 O px + 52 0.437160 6 C px 60 -0.392199 7 C s + 129 0.333693 19 H s 42 -0.328506 5 C s 51 -0.276627 6 C s 84 0.274641 10 O px - Vector 53 Occ=0.000000D+00 E= 8.384253D-02 + Vector 53 Occ=0.000000D+00 E= 8.384255D-02 MO Center= 1.3D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.949776 18 H s 123 0.834864 16 H s - 33 -0.785442 4 C s 125 0.716782 17 H s - 24 -0.648089 3 C s 42 0.532880 5 C s + 127 0.949772 18 H s 123 0.834861 16 H s + 33 -0.785439 4 C s 125 0.716780 17 H s + 24 -0.648088 3 C s 42 0.532883 5 C s 15 -0.497058 2 C s 121 0.489188 15 H s - 114 0.461691 13 O s 6 -0.440478 1 C s + 114 0.461693 13 O s 6 -0.440479 1 C s - Vector 54 Occ=0.000000D+00 E= 1.090805D-01 + Vector 54 Occ=0.000000D+00 E= 1.090804D-01 MO Center= 6.9D-01, 2.9D+00, -3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.127691 5 C s 133 -1.158982 21 H s - 131 -0.936012 20 H s 129 -0.835139 19 H s - 105 -0.700357 12 C s 114 0.452901 13 O s - 123 -0.448482 16 H s 125 -0.355981 17 H s - 119 0.330629 14 H s 16 0.290809 2 C px + 42 2.127687 5 C s 133 -1.158983 21 H s + 131 -0.936006 20 H s 129 -0.835138 19 H s + 105 -0.700360 12 C s 114 0.452899 13 O s + 123 -0.448487 16 H s 125 -0.355981 17 H s + 119 0.330628 14 H s 16 0.290811 2 C px - Vector 55 Occ=0.000000D+00 E= 1.272817D-01 + Vector 55 Occ=0.000000D+00 E= 1.272816D-01 MO Center= 8.0D-01, 3.3D-02, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.063356 17 H s 133 -0.750695 21 H s - 24 -0.742332 3 C s 129 -0.705551 19 H s - 45 -0.688789 5 C pz 114 -0.575828 13 O s - 131 0.573146 20 H s 26 0.512748 3 C py - 127 0.502860 18 H s 42 0.428844 5 C s + 125 1.063350 17 H s 133 -0.750694 21 H s + 24 -0.742325 3 C s 129 -0.705554 19 H s + 45 -0.688788 5 C pz 114 -0.575831 13 O s + 131 0.573143 20 H s 26 0.512746 3 C py + 127 0.502870 18 H s 42 0.428847 5 C s Vector 56 Occ=0.000000D+00 E= 1.396865D-01 MO Center= 9.8D-01, -1.1D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.243204 16 H s 24 0.984689 3 C s - 121 -0.946102 15 H s 15 -0.890654 2 C s - 125 -0.818687 17 H s 33 -0.634683 4 C s - 127 0.603962 18 H s 6 0.598769 1 C s - 129 -0.596704 19 H s 7 -0.580236 1 C px + 123 1.243212 16 H s 24 0.984695 3 C s + 121 -0.946102 15 H s 15 -0.890658 2 C s + 125 -0.818693 17 H s 33 -0.634678 4 C s + 127 0.603952 18 H s 6 0.598763 1 C s + 129 -0.596700 19 H s 7 -0.580236 1 C px - Vector 57 Occ=0.000000D+00 E= 1.502782D-01 + Vector 57 Occ=0.000000D+00 E= 1.502781D-01 MO Center= 4.4D-01, -5.1D-01, -3.8D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.776233 12 C s 131 -0.737388 20 H s - 44 0.522451 5 C py 54 0.512046 6 C pz - 33 0.483790 4 C s 127 -0.474849 18 H s + 105 0.776234 12 C s 131 -0.737386 20 H s + 44 0.522453 5 C py 54 0.512044 6 C pz + 33 0.483797 4 C s 127 -0.474857 18 H s 9 -0.466021 1 C pz 27 0.405340 3 C pz - 36 -0.379183 4 C pz 18 0.351414 2 C pz + 36 -0.379182 4 C pz 18 0.351412 2 C pz - Vector 58 Occ=0.000000D+00 E= 1.594813D-01 + Vector 58 Occ=0.000000D+00 E= 1.594812D-01 MO Center= 6.5D-01, 1.1D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.351318 20 H s 6 -0.782904 1 C s - 127 -0.779467 18 H s 121 0.729067 15 H s - 45 -0.659733 5 C pz 44 -0.655430 5 C py - 96 0.642511 11 C s 133 -0.644333 21 H s - 33 0.538338 4 C s 15 -0.535187 2 C s + 131 1.351328 20 H s 6 -0.782895 1 C s + 127 -0.779459 18 H s 121 0.729060 15 H s + 45 -0.659732 5 C pz 44 -0.655438 5 C py + 96 0.642512 11 C s 133 -0.644332 21 H s + 33 0.538331 4 C s 15 -0.535187 2 C s - Vector 59 Occ=0.000000D+00 E= 1.657440D-01 + Vector 59 Occ=0.000000D+00 E= 1.657441D-01 MO Center= 1.6D+00, 1.3D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.367681 18 H s 129 1.048074 19 H s - 123 -0.991978 16 H s 16 0.930715 2 C px - 34 -0.897484 4 C px 33 -0.886856 4 C s - 43 0.851889 5 C px 133 -0.759756 21 H s - 6 0.741386 1 C s 125 -0.727113 17 H s + 127 1.367676 18 H s 129 1.048084 19 H s + 123 -0.991963 16 H s 16 0.930702 2 C px + 34 -0.897478 4 C px 33 -0.886854 4 C s + 43 0.851896 5 C px 133 -0.759763 21 H s + 6 0.741388 1 C s 125 -0.727105 17 H s Vector 60 Occ=0.000000D+00 E= 1.728140D-01 MO Center= 9.9D-01, 1.8D+00, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.140247 19 H s 133 -1.121478 21 H s - 43 1.002715 5 C px 123 0.975496 16 H s - 127 -0.721302 18 H s 16 -0.670037 2 C px - 34 0.556834 4 C px 125 0.547660 17 H s - 62 0.539479 7 C py 105 0.522368 12 C s + 129 1.140236 19 H s 133 -1.121471 21 H s + 43 1.002707 5 C px 123 0.975504 16 H s + 127 -0.721315 18 H s 16 -0.670042 2 C px + 34 0.556841 4 C px 125 0.547658 17 H s + 62 0.539479 7 C py 105 0.522377 12 C s Vector 61 Occ=0.000000D+00 E= 1.836050D-01 MO Center= -3.6D-02, -1.7D+00, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.493660 15 H s 125 -1.158021 17 H s - 15 -1.036890 2 C s 60 0.996409 7 C s - 24 0.925385 3 C s 105 0.920806 12 C s - 8 0.835097 1 C py 26 -0.796531 3 C py - 7 0.698746 1 C px 35 0.669798 4 C py + 121 1.493660 15 H s 125 -1.158030 17 H s + 15 -1.036880 2 C s 60 0.996412 7 C s + 24 0.925381 3 C s 105 0.920805 12 C s + 8 0.835098 1 C py 26 -0.796540 3 C py + 7 0.698750 1 C px 35 0.669797 4 C py - Vector 62 Occ=0.000000D+00 E= 2.143375D-01 + Vector 62 Occ=0.000000D+00 E= 2.143370D-01 MO Center= -9.8D-01, -3.4D-02, -3.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.008976 11 C s 6 1.187345 1 C s - 105 1.125811 12 C s 52 0.835836 6 C px - 33 -0.770005 4 C s 121 -0.716824 15 H s - 51 -0.651521 6 C s 89 0.584053 10 O py - 87 -0.542849 10 O s 25 0.505986 3 C px + 96 2.008966 11 C s 6 1.187349 1 C s + 105 1.125799 12 C s 52 0.835839 6 C px + 33 -0.770007 4 C s 121 -0.716838 15 H s + 51 -0.651518 6 C s 89 0.584051 10 O py + 87 -0.542844 10 O s 25 0.505985 3 C px - Vector 63 Occ=0.000000D+00 E= 2.277967D-01 + Vector 63 Occ=0.000000D+00 E= 2.277963D-01 MO Center= 8.8D-02, 1.4D+00, -1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.986288 12 C s 42 -1.257023 5 C s - 44 1.000466 5 C py 96 -0.990038 11 C s - 24 -0.836742 3 C s 45 -0.738905 5 C pz - 107 0.699186 12 C py 15 0.603646 2 C s - 60 -0.587547 7 C s 51 0.516059 6 C s + 105 1.986276 12 C s 42 -1.257008 5 C s + 44 1.000450 5 C py 96 -0.990040 11 C s + 24 -0.836742 3 C s 45 -0.738908 5 C pz + 107 0.699174 12 C py 15 0.603647 2 C s + 60 -0.587555 7 C s 51 0.516063 6 C s - Vector 64 Occ=0.000000D+00 E= 2.401079D-01 + Vector 64 Occ=0.000000D+00 E= 2.401074D-01 MO Center= 1.6D-01, -6.5D-01, -8.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.157131 7 C s 33 -1.084197 4 C s - 51 -1.002087 6 C s 16 0.982031 2 C px - 26 0.941186 3 C py 125 0.822216 17 H s - 17 -0.717746 2 C py 62 -0.675727 7 C py - 42 -0.664937 5 C s 98 -0.661279 11 C py + 60 2.157125 7 C s 33 -1.084188 4 C s + 51 -1.002083 6 C s 16 0.982031 2 C px + 26 0.941183 3 C py 125 0.822217 17 H s + 17 -0.717739 2 C py 62 -0.675722 7 C py + 42 -0.664933 5 C s 98 -0.661281 11 C py - Vector 65 Occ=0.000000D+00 E= 2.689833D-01 + Vector 65 Occ=0.000000D+00 E= 2.689826D-01 MO Center= 4.0D-01, 1.2D+00, 8.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.573331 12 C py 42 -1.434330 5 C s - 44 1.007075 5 C py 78 0.764773 9 O s - 53 0.742956 6 C py 6 0.722856 1 C s - 8 0.607798 1 C py 24 0.604179 3 C s - 108 -0.606687 12 C pz 123 0.604477 16 H s + 107 -1.573346 12 C py 42 1.434344 5 C s + 44 -1.007086 5 C py 78 -0.764765 9 O s + 53 -0.742932 6 C py 6 -0.722803 1 C s + 8 -0.607788 1 C py 24 -0.604173 3 C s + 108 0.606683 12 C pz 123 -0.604466 16 H s Vector 66 Occ=0.000000D+00 E= 2.802543D-01 MO Center= -1.8D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.003954 4 C s 6 -1.479535 1 C s - 25 -1.397420 3 C px 96 1.159572 11 C s - 17 1.018857 2 C py 34 -1.002932 4 C px - 69 -0.903663 8 O s 97 -0.856572 11 C px - 51 0.847944 6 C s 7 -0.647760 1 C px + 33 2.003969 4 C s 6 -1.479558 1 C s + 25 -1.397431 3 C px 96 1.159586 11 C s + 17 1.018870 2 C py 34 -1.002946 4 C px + 69 -0.903679 8 O s 97 -0.856582 11 C px + 51 0.847946 6 C s 7 -0.647759 1 C px Vector 67 Occ=0.000000D+00 E= 3.108439D-01 MO Center= 7.2D-01, -5.9D-01, 2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.414617 3 C s 108 1.396828 12 C pz - 7 -1.359006 1 C px 78 -1.230740 9 O s - 35 1.067571 4 C py 53 1.067525 6 C py - 26 1.037411 3 C py 8 1.016535 1 C py - 34 0.914809 4 C px 17 0.903629 2 C py + 24 2.414597 3 C s 108 1.396868 12 C pz + 7 -1.358990 1 C px 78 -1.230770 9 O s + 35 1.067554 4 C py 53 1.067516 6 C py + 26 1.037407 3 C py 8 1.016526 1 C py + 34 0.914810 4 C px 17 0.903611 2 C py - Vector 68 Occ=0.000000D+00 E= 3.185554D-01 + Vector 68 Occ=0.000000D+00 E= 3.185552D-01 MO Center= 5.3D-01, -1.1D+00, -2.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.438257 2 C s 35 -1.455074 4 C py - 6 1.308358 1 C s 97 -1.314175 11 C px - 8 1.170429 1 C py 16 -1.047181 2 C px - 52 -1.044076 6 C px 53 1.043767 6 C py - 51 -1.012451 6 C s 61 -1.004172 7 C px + 15 2.438261 2 C s 35 -1.455088 4 C py + 6 1.308346 1 C s 97 -1.314154 11 C px + 8 1.170387 1 C py 16 -1.047168 2 C px + 52 -1.044071 6 C px 53 1.043721 6 C py + 51 -1.012432 6 C s 61 -1.004170 7 C px - Vector 69 Occ=0.000000D+00 E= 3.369229D-01 + Vector 69 Occ=0.000000D+00 E= 3.369221D-01 MO Center= 4.6D-01, 5.4D-01, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.025352 7 C s 108 2.021445 12 C pz - 53 -1.437866 6 C py 8 -1.402042 1 C py - 78 -1.377058 9 O s 51 1.310342 6 C s - 24 -1.063056 3 C s 6 -0.937821 1 C s - 116 0.923372 13 O py 17 -0.767012 2 C py + 60 2.025357 7 C s 108 2.021419 12 C pz + 53 -1.437910 6 C py 8 -1.402073 1 C py + 78 -1.377043 9 O s 51 1.310334 6 C s + 24 -1.063081 3 C s 6 -0.937850 1 C s + 116 0.923363 13 O py 17 -0.766993 2 C py - Vector 70 Occ=0.000000D+00 E= 3.586309D-01 + Vector 70 Occ=0.000000D+00 E= 3.586304D-01 MO Center= -3.1D-01, -7.2D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.923222 6 C s 97 -1.835137 11 C px - 33 -1.675960 4 C s 52 -1.478063 6 C px - 17 -1.445206 2 C py 96 -1.408816 11 C s - 61 1.127060 7 C px 60 0.814055 7 C s - 98 0.763037 11 C py 16 0.721590 2 C px + 51 2.923235 6 C s 97 -1.835139 11 C px + 33 -1.675966 4 C s 52 -1.478054 6 C px + 17 -1.445220 2 C py 96 -1.408797 11 C s + 61 1.127069 7 C px 60 0.814079 7 C s + 98 0.763029 11 C py 16 0.721599 2 C px - Vector 71 Occ=0.000000D+00 E= 3.897051D-01 + Vector 71 Occ=0.000000D+00 E= 3.897052D-01 MO Center= 7.7D-02, -1.2D+00, -3.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.291235 1 C s 60 -2.218438 7 C s - 51 2.094370 6 C s 25 2.002762 3 C px - 98 -1.373646 11 C py 69 -1.342886 8 O s - 35 1.217969 4 C py 61 1.222593 7 C px - 53 1.190722 6 C py 52 1.136583 6 C px + 6 2.291231 1 C s 60 -2.218422 7 C s + 51 2.094364 6 C s 25 2.002768 3 C px + 98 -1.373644 11 C py 69 -1.342881 8 O s + 35 1.217972 4 C py 61 1.222592 7 C px + 53 1.190702 6 C py 52 1.136592 6 C px - Vector 72 Occ=0.000000D+00 E= 4.926052D-01 + Vector 72 Occ=0.000000D+00 E= 4.926053D-01 MO Center= 2.0D-01, -1.2D+00, -3.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.260341 1 C s 15 -2.134262 2 C s - 53 1.995117 6 C py 33 1.834029 4 C s - 24 -1.822364 3 C s 62 -1.505232 7 C py - 8 1.495925 1 C py 16 1.497716 2 C px - 34 -1.443983 4 C px 26 -1.352447 3 C py + 6 2.260324 1 C s 15 -2.134238 2 C s + 53 1.995104 6 C py 33 1.834016 4 C s + 24 -1.822350 3 C s 62 -1.505215 7 C py + 8 1.495922 1 C py 16 1.497705 2 C px + 34 -1.443975 4 C px 26 -1.352436 3 C py - Vector 73 Occ=0.000000D+00 E= 4.965477D-01 + Vector 73 Occ=0.000000D+00 E= 4.965475D-01 MO Center= -3.8D-03, -5.2D-02, 2.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.374877 6 C py 61 2.126051 7 C px - 6 1.869410 1 C s 8 1.802097 1 C py - 15 -1.746053 2 C s 34 -1.587850 4 C px - 16 1.574187 2 C px 24 -1.518971 3 C s - 33 1.348469 4 C s 26 -1.212788 3 C py + 53 2.374851 6 C py 61 2.126032 7 C px + 6 1.869378 1 C s 8 1.802083 1 C py + 15 -1.746017 2 C s 34 -1.587830 4 C px + 16 1.574161 2 C px 24 -1.518942 3 C s + 33 1.348449 4 C s 26 -1.212767 3 C py - Vector 74 Occ=0.000000D+00 E= 5.067271D-01 + Vector 74 Occ=0.000000D+00 E= 5.067269D-01 MO Center= 5.6D-01, 9.8D-02, 9.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.852516 1 C s 15 -1.688529 2 C s - 33 1.593108 4 C s 24 -1.510451 3 C s - 26 -1.184806 3 C py 52 -1.151216 6 C px - 60 1.156514 7 C s 62 -1.085923 7 C py - 34 -1.038439 4 C px 7 0.932687 1 C px + 6 1.852545 1 C s 15 -1.688549 2 C s + 33 1.593124 4 C s 24 -1.510472 3 C s + 26 -1.184824 3 C py 52 -1.151202 6 C px + 60 1.156517 7 C s 62 -1.085927 7 C py + 34 -1.038470 4 C px 7 0.932672 1 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=262144000 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262144000 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -3793,31 +3802,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03751534 y = -0.03291996 z = 0.06499970 + x = -0.03751688 y = -0.03291984 z = 0.06500124 moments of inertia (a.u.) ------------------ - 2475.258279137154 5.021935585697 19.164935055983 - 5.021935585697 1638.238195309734 -35.590803233126 - 19.164935055983 -35.590803233126 3708.041858433684 + 2475.259731399725 5.020328423536 19.165867781153 + 5.020328423536 1638.241461796564 -35.591989071850 + 19.165867781153 -35.591989071850 3708.045893857251 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.650095 0.097183 0.097183 0.455730 - 1 0 1 0 0.244042 0.266855 0.266855 -0.289669 - 1 0 0 1 -0.776162 -2.649202 -2.649202 4.522241 + 1 1 0 0 0.650101 0.097250 0.097250 0.455600 + 1 0 1 0 0.244046 0.266853 0.266853 -0.289660 + 1 0 0 1 -0.776158 -2.649264 -2.649264 4.522370 - 2 2 0 0 -51.769723 -411.865268 -411.865268 771.960814 - 2 1 1 0 -6.656770 3.966965 3.966965 -14.590700 - 2 1 0 1 -0.292233 6.588300 6.588300 -13.468832 - 2 0 2 0 -44.876679 -659.107617 -659.107617 1273.338554 - 2 0 1 1 -2.952661 -4.198453 -4.198453 5.444244 - 2 0 0 2 -60.399848 -83.449144 -83.449144 106.498440 + 2 2 0 0 -51.769706 -411.866053 -411.866053 771.962400 + 2 1 1 0 -6.656759 3.966518 3.966518 -14.589794 + 2 1 0 1 -0.292215 6.588568 6.588568 -13.469350 + 2 0 2 0 -44.876705 -659.107885 -659.107885 1273.339064 + 2 0 1 1 -2.952639 -4.198727 -4.198727 5.444816 + 2 0 0 2 -60.399846 -83.449234 -83.449234 106.498623 Parallel integral file used 500 records with 0 large values @@ -3838,27 +3847,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.34016920 -2.32869703 0.19953424 - 2 C 6.0000 1.94714258 -0.83551609 -0.36667133 - 3 C 6.0000 0.90487277 -2.95407980 0.17956877 - 4 C 6.0000 2.05435867 -2.20447342 -0.10706105 - 5 C 6.0000 0.50405606 3.48777950 -0.27141679 - 6 C 6.0000 -0.47189922 -0.95078825 -0.06039062 - 7 C 6.0000 0.69859754 -0.21848209 -0.33587851 - 8 O 8.0000 -2.84812227 -1.07985722 0.26726087 - 9 O 8.0000 0.64963579 1.84483397 1.54146273 - 10 O 8.0000 -1.97346286 0.93196869 -0.31769200 - 11 C 6.0000 -1.84832147 -0.40862563 -0.01602215 - 12 C 6.0000 0.60594940 2.12807680 0.34948273 - 13 O 8.0000 0.65363132 1.15580295 -0.65881571 - 14 H 1.0000 -2.91796897 1.18313225 -0.25527254 - 15 H 1.0000 -1.24080196 -2.88732875 0.41781462 - 16 H 1.0000 2.81897370 -0.23567959 -0.59568448 - 17 H 1.0000 0.97882331 -4.01528927 0.38596949 - 18 H 1.0000 3.02871467 -2.67996914 -0.12794937 - 19 H 1.0000 -0.39036070 3.53814076 -0.89875653 - 20 H 1.0000 0.44639125 4.23506874 0.52016595 - 21 H 1.0000 1.37556766 3.68821150 -0.90256408 + 1 C 6.0000 -0.34016875 -2.32869694 0.19953241 + 2 C 6.0000 1.94714206 -0.83551501 -0.36667046 + 3 C 6.0000 0.90487355 -2.95407820 0.17956684 + 4 C 6.0000 2.05435811 -2.20447163 -0.10706142 + 5 C 6.0000 0.50406378 3.48778124 -0.27141857 + 6 C 6.0000 -0.47190140 -0.95078761 -0.06039128 + 7 C 6.0000 0.69859690 -0.21848140 -0.33587788 + 8 O 8.0000 -2.84812465 -1.07986686 0.26726156 + 9 O 8.0000 0.64963298 1.84483800 1.54146673 + 10 O 8.0000 -1.97347701 0.93196575 -0.31768849 + 11 C 6.0000 -1.84832745 -0.40863034 -0.01602108 + 12 C 6.0000 0.60595246 2.12807998 0.34948850 + 13 O 8.0000 0.65363575 1.15580517 -0.65881471 + 14 H 1.0000 -2.91798406 1.18312423 -0.25526779 + 15 H 1.0000 -1.24080048 -2.88733108 0.41781224 + 16 H 1.0000 2.81897243 -0.23567803 -0.59568264 + 17 H 1.0000 0.97882608 -4.01528682 0.38596632 + 18 H 1.0000 3.02871327 -2.67996577 -0.12794977 + 19 H 1.0000 -0.39035117 3.53814094 -0.89876286 + 20 H 1.0000 0.44639699 4.23507398 0.52016004 + 21 H 1.0000 1.37557869 3.68820928 -0.90256347 Atomic Mass ----------- @@ -3868,13 +3877,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 776.0786837739 + Effective nuclear repulsion energy (a.u.) 776.0779861906 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5297235068 -0.1144462818 4.9668082190 + 0.5295463430 -0.1144723586 4.9669467034 NWChem DFT Module @@ -3955,21 +3964,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 308.7 - Time prior to 1st pass: 308.7 + Time after variat. SCF: 284.8 + Time prior to 1st pass: 284.8 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12911 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.937D+06 #integrals = 2.186D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66317 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -3978,22 +3987,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4947599919 -1.42D+03 3.51D-04 1.09D-03 327.3 - d= 0,ls=0.0,diis 2 -648.4950499601 -2.90D-04 6.21D-05 1.83D-05 333.8 - d= 0,ls=0.0,diis 3 -648.4950524035 -2.44D-06 2.87D-05 1.46D-05 340.3 - d= 0,ls=0.0,diis 4 -648.4950538791 -1.48D-06 1.11D-05 2.12D-06 346.8 - d= 0,ls=0.0,diis 5 -648.4950540601 -1.81D-07 4.43D-06 5.82D-07 353.3 + d= 0,ls=0.0,diis 1 -648.4947600538 -1.42D+03 3.51D-04 1.09D-03 303.3 + d= 0,ls=0.0,diis 2 -648.4950499896 -2.90D-04 6.21D-05 1.83D-05 308.9 + d= 0,ls=0.0,diis 3 -648.4950524387 -2.45D-06 2.86D-05 1.46D-05 314.6 + d= 0,ls=0.0,diis 4 -648.4950539096 -1.47D-06 1.11D-05 2.10D-06 320.3 + d= 0,ls=0.0,diis 5 -648.4950540883 -1.79D-07 4.42D-06 5.82D-07 325.9 - Total DFT energy = -648.495054060057 - One electron energy = -2423.493928681142 - Coulomb energy = 1085.045616768640 - Exchange-Corr. energy = -86.125425921480 - Nuclear repulsion energy = 776.078683773925 + Total DFT energy = -648.495054088255 + One electron energy = -2423.492532914551 + Coulomb energy = 1085.044915043016 + Exchange-Corr. energy = -86.125422407363 + Nuclear repulsion energy = 776.077986190644 - Numeric. integr. density = 94.000016549471 + Numeric. integr. density = 94.000016549649 - Total iterative time = 44.5s + Total iterative time = 41.1s @@ -4006,560 +4015,560 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 37 0.995339 5 C s - Vector 14 Occ=2.000000D+00 E=-1.122992D+00 + Vector 14 Occ=2.000000D+00 E=-1.122991D+00 MO Center= -1.6D+00, 3.9D-01, -5.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.320455 10 O s 83 0.300908 10 O s - 92 0.214988 11 C s 65 0.207410 8 O s - 69 0.191670 8 O s 114 0.186961 13 O s - 110 0.155064 13 O s + 87 0.320456 10 O s 83 0.300909 10 O s + 92 0.214991 11 C s 65 0.207415 8 O s + 69 0.191675 8 O s 114 0.186952 13 O s + 110 0.155055 13 O s - Vector 15 Occ=2.000000D+00 E=-1.114448D+00 + Vector 15 Occ=2.000000D+00 E=-1.114447D+00 MO Center= 1.9D-02, 1.1D+00, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324370 13 O s 110 0.290729 13 O s - 74 0.218170 9 O s 78 0.212301 9 O s - 101 0.208549 12 C s 87 -0.165595 10 O s - 83 -0.151216 10 O s + 114 0.324366 13 O s 110 0.290726 13 O s + 74 0.218179 9 O s 78 0.212310 9 O s + 101 0.208553 12 C s 87 -0.165588 10 O s + 83 -0.151209 10 O s - Vector 16 Occ=2.000000D+00 E=-1.038929D+00 + Vector 16 Occ=2.000000D+00 E=-1.038930D+00 MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.348872 9 O s 114 -0.348469 13 O s - 78 0.344848 9 O s 110 -0.277105 13 O s - 104 0.218209 12 C pz 73 -0.157908 9 O s + 74 0.348867 9 O s 114 -0.348478 13 O s + 78 0.344843 9 O s 110 -0.277113 13 O s + 104 0.218208 12 C pz 73 -0.157906 9 O s Vector 17 Occ=2.000000D+00 E=-1.030420D+00 MO Center= -2.3D+00, -2.1D-01, 1.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.370452 8 O s 87 -0.353949 10 O s - 65 0.344936 8 O s 83 -0.300226 10 O s - 94 -0.184735 11 C py 64 -0.158055 8 O s + 69 0.370451 8 O s 87 -0.353952 10 O s + 65 0.344935 8 O s 83 -0.300229 10 O s + 94 -0.184736 11 C py 64 -0.158055 8 O s - Vector 18 Occ=2.000000D+00 E=-8.827659D-01 + Vector 18 Occ=2.000000D+00 E=-8.827657D-01 MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201727 6 C s 2 0.179328 1 C s - 56 0.173769 7 C s 11 0.169826 2 C s - 20 0.166163 3 C s 29 0.166913 4 C s + 47 0.201726 6 C s 2 0.179329 1 C s + 56 0.173768 7 C s 11 0.169826 2 C s + 20 0.166164 3 C s 29 0.166914 4 C s - Vector 19 Occ=2.000000D+00 E=-7.924321D-01 + Vector 19 Occ=2.000000D+00 E=-7.924318D-01 MO Center= 5.8D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.227025 4 C s 47 -0.221693 6 C s - 20 0.166104 3 C s 33 0.162489 4 C s + 29 0.227026 4 C s 47 -0.221698 6 C s + 20 0.166101 3 C s 33 0.162490 4 C s - Vector 20 Occ=2.000000D+00 E=-7.860021D-01 + Vector 20 Occ=2.000000D+00 E=-7.860019D-01 MO Center= 5.3D-01, 8.8D-02, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.198144 1 C s 11 -0.193105 2 C s - 38 0.180153 5 C s 42 0.161081 5 C s + 2 0.198143 1 C s 11 -0.193103 2 C s + 38 0.180156 5 C s 42 0.161084 5 C s - Vector 21 Occ=2.000000D+00 E=-7.515703D-01 + Vector 21 Occ=2.000000D+00 E=-7.515700D-01 MO Center= 6.5D-01, 8.0D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.263176 5 C s 42 0.241242 5 C s + 38 0.263175 5 C s 42 0.241242 5 C s 20 -0.184849 3 C s 11 0.152879 2 C s - Vector 22 Occ=2.000000D+00 E=-6.829653D-01 + Vector 22 Occ=2.000000D+00 E=-6.829649D-01 MO Center= -2.6D-01, -5.9D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.210624 11 C s 29 0.192859 4 C s 96 0.174916 11 C s 84 0.171994 10 O px - 85 -0.162133 10 O py + 85 -0.162132 10 O py - Vector 23 Occ=2.000000D+00 E=-6.487856D-01 + Vector 23 Occ=2.000000D+00 E=-6.487848D-01 MO Center= 5.5D-01, -1.6D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.260124 13 O py 20 -0.172540 3 C s + 112 0.260122 13 O py 20 -0.172540 3 C s - Vector 24 Occ=2.000000D+00 E=-6.130286D-01 + Vector 24 Occ=2.000000D+00 E=-6.130285D-01 MO Center= 2.9D-02, -7.1D-01, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.213525 7 C px 85 -0.189561 10 O py + 57 0.213525 7 C px 85 -0.189559 10 O py 48 -0.159892 6 C px - Vector 25 Occ=2.000000D+00 E=-5.916806D-01 + Vector 25 Occ=2.000000D+00 E=-5.916802D-01 MO Center= 1.4D-01, -2.9D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.197732 13 O py 58 -0.188404 7 C py - 85 -0.176400 10 O py 94 0.166883 11 C py - 48 0.156323 6 C px + 112 -0.197733 13 O py 58 0.188404 7 C py + 85 0.176400 10 O py 94 -0.166883 11 C py + 48 -0.156322 6 C px - Vector 26 Occ=2.000000D+00 E=-5.334616D-01 + Vector 26 Occ=2.000000D+00 E=-5.334615D-01 MO Center= 8.8D-02, -1.1D+00, -1.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.196766 11 C py 22 0.188750 3 C py - 13 -0.184878 2 C py 85 -0.182299 10 O py - 124 -0.159204 17 H s 48 0.156004 6 C px - 6 0.154311 1 C s 93 -0.150824 11 C px + 94 -0.196765 11 C py 22 -0.188750 3 C py + 13 0.184878 2 C py 85 0.182298 10 O py + 124 0.159204 17 H s 48 -0.156004 6 C px + 6 -0.154311 1 C s 93 0.150825 11 C px - Vector 27 Occ=2.000000D+00 E=-5.088346D-01 + Vector 27 Occ=2.000000D+00 E=-5.088344D-01 MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.203484 8 O s 30 0.197228 4 C px - 57 -0.196299 7 C px 4 -0.164488 1 C py - 12 0.162078 2 C px 111 -0.161851 13 O px + 69 0.203481 8 O s 30 0.197232 4 C px + 57 -0.196299 7 C px 4 -0.164486 1 C py + 12 0.162078 2 C px 111 -0.161847 13 O px - Vector 28 Occ=2.000000D+00 E=-4.984190D-01 + Vector 28 Occ=2.000000D+00 E=-4.984188D-01 MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.287332 12 C py 41 0.212971 5 C pz - 76 0.208702 9 O py 40 -0.196322 5 C py - 105 0.169231 12 C s 101 0.163209 12 C s - 78 -0.161205 9 O s + 103 0.287330 12 C py 41 0.212971 5 C pz + 76 0.208703 9 O py 40 -0.196317 5 C py + 105 0.169229 12 C s 101 0.163208 12 C s + 78 -0.161207 9 O s - Vector 29 Occ=2.000000D+00 E=-4.859884D-01 + Vector 29 Occ=2.000000D+00 E=-4.859881D-01 MO Center= 5.4D-01, -3.1D-01, -5.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.199152 4 C px 126 0.161857 18 H s - 31 -0.159736 4 C py 113 0.155493 13 O pz - 85 -0.152125 10 O py 51 0.150676 6 C s + 30 0.199149 4 C px 126 0.161857 18 H s + 31 -0.159739 4 C py 113 0.155490 13 O pz + 85 -0.152125 10 O py 51 0.150675 6 C s - Vector 30 Occ=2.000000D+00 E=-4.730807D-01 + Vector 30 Occ=2.000000D+00 E=-4.730806D-01 MO Center= 4.6D-01, 7.8D-01, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.288213 9 O s 77 0.247483 9 O pz - 113 -0.216426 13 O pz 51 0.156062 6 C s - 104 -0.153158 12 C pz + 78 0.288215 9 O s 77 0.247488 9 O pz + 113 -0.216427 13 O pz 51 0.156060 6 C s + 104 -0.153160 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.705906D-01 + Vector 31 Occ=2.000000D+00 E=-4.705905D-01 MO Center= -1.3D+00, -7.0D-01, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.277885 8 O s 84 0.255908 10 O px - 67 -0.215257 8 O py 87 0.216055 10 O s - 66 -0.198859 8 O px 65 0.164268 8 O s - 57 0.158870 7 C px 92 -0.157249 11 C s - 12 -0.150789 2 C px 88 0.150403 10 O px + 69 0.277889 8 O s 84 0.255908 10 O px + 67 -0.215262 8 O py 87 0.216056 10 O s + 66 -0.198860 8 O px 65 0.164270 8 O s + 57 0.158869 7 C px 92 -0.157250 11 C s + 12 -0.150788 2 C px 88 0.150403 10 O px Vector 32 Occ=2.000000D+00 E=-4.607564D-01 MO Center= 1.4D-01, 1.2D+00, 2.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.256286 5 C px 102 0.223158 12 C px - 75 0.161967 9 O px 69 0.159627 8 O s + 39 0.256287 5 C px 102 0.223159 12 C px + 75 0.161971 9 O px 69 0.159623 8 O s - Vector 33 Occ=2.000000D+00 E=-4.540144D-01 + Vector 33 Occ=2.000000D+00 E=-4.540142D-01 MO Center= -1.4D+00, -1.2D-01, 1.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.305396 11 C pz 86 0.279858 10 O pz - 68 0.258878 8 O pz 90 0.177186 10 O pz - 99 0.169285 11 C pz + 95 0.305398 11 C pz 86 0.279858 10 O pz + 68 0.258880 8 O pz 90 0.177186 10 O pz + 99 0.169286 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.512913D-01 + Vector 34 Occ=2.000000D+00 E=-4.512912D-01 MO Center= 5.0D-01, -8.1D-01, -2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231801 1 C py 12 0.212850 2 C px - 13 0.193444 2 C py 122 0.187683 16 H s + 4 0.231800 1 C py 12 0.212849 2 C px + 13 0.193443 2 C py 122 0.187682 16 H s 49 -0.168977 6 C py 120 -0.164280 15 H s - 3 0.159507 1 C px + 3 0.159506 1 C px Vector 35 Occ=2.000000D+00 E=-4.173867D-01 MO Center= 5.0D-01, 2.7D+00, 5.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.342368 5 C pz 130 0.260152 20 H s - 131 0.212066 20 H s 40 0.206065 5 C py + 41 0.342370 5 C pz 130 0.260151 20 H s + 131 0.212066 20 H s 40 0.206062 5 C py - Vector 36 Occ=2.000000D+00 E=-4.086360D-01 + Vector 36 Occ=2.000000D+00 E=-4.086363D-01 MO Center= 5.4D-01, -5.3D-02, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.269695 9 O pz 104 -0.200371 12 C pz - 22 0.193789 3 C py 113 0.189334 13 O pz - 81 0.150056 9 O pz + 77 0.269689 9 O pz 104 -0.200369 12 C pz + 22 0.193793 3 C py 113 0.189336 13 O pz + 81 0.150052 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.031234D-01 + Vector 37 Occ=2.000000D+00 E=-4.031231D-01 MO Center= -1.2D+00, 2.9D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.285887 10 O px 66 0.282045 8 O px - 85 0.185972 10 O py 87 0.184899 10 O s - 53 -0.182876 6 C py 97 0.183162 11 C px - 70 0.170359 8 O px 51 -0.165136 6 C s - 93 -0.155074 11 C px 52 0.153907 6 C px + 84 0.285888 10 O px 66 0.282044 8 O px + 85 0.185975 10 O py 87 0.184901 10 O s + 53 -0.182875 6 C py 97 0.183164 11 C px + 70 0.170359 8 O px 51 -0.165134 6 C s + 93 -0.155071 11 C px 52 0.153911 6 C px - Vector 38 Occ=2.000000D+00 E=-3.942305D-01 + Vector 38 Occ=2.000000D+00 E=-3.942303D-01 MO Center= 7.2D-01, 4.9D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.241741 5 C px 111 -0.240915 13 O px - 21 0.217518 3 C px 30 -0.194254 4 C px - 3 -0.187081 1 C px + 39 0.241746 5 C px 111 -0.240915 13 O px + 21 0.217515 3 C px 30 -0.194251 4 C px + 3 -0.187079 1 C px - Vector 39 Occ=2.000000D+00 E=-3.831206D-01 + Vector 39 Occ=2.000000D+00 E=-3.831205D-01 MO Center= 6.1D-01, -1.3D+00, -2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.212066 4 C py 4 0.193105 1 C py - 22 -0.178959 3 C py 23 0.174259 3 C pz - 14 0.170733 2 C pz 13 -0.153224 2 C py - 124 0.153745 17 H s 50 0.150436 6 C pz + 31 0.212065 4 C py 4 0.193104 1 C py + 22 -0.178957 3 C py 23 0.174259 3 C pz + 14 0.170734 2 C pz 13 -0.153223 2 C py + 124 0.153743 17 H s 50 0.150436 6 C pz - Vector 40 Occ=2.000000D+00 E=-3.705959D-01 + Vector 40 Occ=2.000000D+00 E=-3.705964D-01 MO Center= 3.0D-01, 2.1D-01, 2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290626 9 O px 102 0.194908 12 C px + 75 0.290627 9 O px 102 0.194906 12 C px 57 -0.185462 7 C px 79 0.185058 9 O px - 30 -0.175504 4 C px 21 0.172594 3 C px - 3 -0.170974 1 C px 39 -0.156157 5 C px + 30 -0.175506 4 C px 21 0.172595 3 C px + 3 -0.170976 1 C px 39 -0.156157 5 C px Vector 41 Occ=2.000000D+00 E=-3.634626D-01 MO Center= 6.4D-01, -5.1D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.277499 13 O pz 117 0.190378 13 O pz - 5 -0.185351 1 C pz 32 -0.185429 4 C pz - 112 -0.176323 13 O py 49 -0.153332 6 C py - 77 0.152666 9 O pz + 113 0.277498 13 O pz 117 0.190377 13 O pz + 5 -0.185350 1 C pz 32 -0.185429 4 C pz + 112 -0.176325 13 O py 49 -0.153335 6 C py + 77 0.152663 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.234097D-01 + Vector 42 Occ=2.000000D+00 E=-3.234096D-01 MO Center= -2.0D+00, 2.0D-02, -8.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.466316 10 O pz 68 -0.383981 8 O pz - 90 0.363344 10 O pz 72 -0.271696 8 O pz + 86 0.466318 10 O pz 68 -0.383980 8 O pz + 90 0.363346 10 O pz 72 -0.271696 8 O pz - Vector 43 Occ=2.000000D+00 E=-3.099956D-01 + Vector 43 Occ=2.000000D+00 E=-3.099959D-01 MO Center= 5.6D-01, 1.0D+00, 9.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.492260 13 O px 115 0.366234 13 O px - 75 -0.358545 9 O px 79 -0.259059 9 O px + 111 0.492264 13 O px 115 0.366236 13 O px + 75 -0.358540 9 O px 79 -0.259056 9 O px - Vector 44 Occ=2.000000D+00 E=-2.878846D-01 + Vector 44 Occ=2.000000D+00 E=-2.878850D-01 MO Center= -1.7D+00, -2.0D-01, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.430848 8 O py 71 0.285131 8 O py - 66 -0.281409 8 O px 76 -0.276073 9 O py - 51 0.244418 6 C s 85 0.208225 10 O py - 89 0.198864 10 O py 98 0.198576 11 C py - 80 -0.177994 9 O py 52 -0.175620 6 C px + 67 0.430816 8 O py 71 0.285109 8 O py + 66 -0.281390 8 O px 76 -0.276135 9 O py + 51 0.244399 6 C s 85 0.208211 10 O py + 89 0.198850 10 O py 98 0.198563 11 C py + 80 -0.178033 9 O py 52 -0.175612 6 C px - Vector 45 Occ=2.000000D+00 E=-2.850618D-01 + Vector 45 Occ=2.000000D+00 E=-2.850626D-01 MO Center= -1.1D-01, 9.0D-01, 7.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.483186 9 O py 80 0.312361 9 O py - 67 0.239178 8 O py 42 -0.202627 5 C s - 114 0.190678 13 O s 66 -0.161714 8 O px - 71 0.161021 8 O py 107 0.154656 12 C py + 76 0.483150 9 O py 80 0.312338 9 O py + 67 0.239232 8 O py 42 -0.202614 5 C s + 114 0.190660 13 O s 66 -0.161752 8 O px + 71 0.161058 8 O py 107 0.154641 12 C py Vector 46 Occ=2.000000D+00 E=-2.741114D-01 MO Center= 3.9D-01, -1.5D+00, -4.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.315054 6 C pz 32 -0.288091 4 C pz - 14 -0.251112 2 C pz 5 0.241942 1 C pz - 54 0.230945 6 C pz 68 -0.217047 8 O pz - 36 -0.204436 4 C pz 18 -0.175827 2 C pz - 72 -0.158985 8 O pz 9 0.157477 1 C pz + 50 -0.315054 6 C pz 32 0.288091 4 C pz + 14 0.251112 2 C pz 5 -0.241942 1 C pz + 54 -0.230946 6 C pz 68 0.217046 8 O pz + 36 0.204436 4 C pz 18 0.175827 2 C pz + 72 0.158984 8 O pz 9 -0.157477 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.625290D-01 + Vector 47 Occ=2.000000D+00 E=-2.625289D-01 MO Center= 7.3D-01, -9.0D-01, -1.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.294019 3 C pz 59 -0.290876 7 C pz - 113 0.244289 13 O pz 14 -0.212493 2 C pz - 27 0.212258 3 C pz 117 0.200085 13 O pz - 5 0.190070 1 C pz 63 -0.173970 7 C pz - 76 0.167779 9 O py 18 -0.162258 2 C pz + 23 0.294020 3 C pz 59 -0.290876 7 C pz + 113 0.244289 13 O pz 14 -0.212494 2 C pz + 27 0.212258 3 C pz 117 0.200084 13 O pz + 5 0.190071 1 C pz 63 -0.173970 7 C pz + 76 0.167776 9 O py 18 -0.162259 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.397517D-02 + Vector 48 Occ=0.000000D+00 E=-6.397516D-02 MO Center= -4.3D-01, -1.1D+00, -3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.327197 11 C pz 36 0.322381 4 C pz - 54 0.282194 6 C pz 32 0.278117 4 C pz - 68 -0.272677 8 O pz 72 -0.262628 8 O pz - 9 -0.254102 1 C pz 99 0.245271 11 C pz - 59 -0.229741 7 C pz 63 -0.227357 7 C pz + 95 0.327198 11 C pz 36 0.322380 4 C pz + 54 0.282193 6 C pz 32 0.278117 4 C pz + 68 -0.272677 8 O pz 72 -0.262629 8 O pz + 9 -0.254101 1 C pz 99 0.245272 11 C pz + 59 -0.229742 7 C pz 63 -0.227358 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.835999D-02 + Vector 49 Occ=0.000000D+00 E=-1.835993D-02 MO Center= 8.0D-01, -1.0D+00, -2.1D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.393848 2 C pz 9 0.390329 1 C pz - 27 -0.369800 3 C pz 63 -0.338721 7 C pz - 59 -0.316901 7 C pz 14 0.299742 2 C pz - 5 0.296415 1 C pz 23 -0.277240 3 C pz - 102 0.199314 12 C px 106 0.184641 12 C px + 18 0.393847 2 C pz 9 0.390326 1 C pz + 27 -0.369797 3 C pz 63 -0.338719 7 C pz + 59 -0.316899 7 C pz 14 0.299740 2 C pz + 5 0.296413 1 C pz 23 -0.277238 3 C pz + 102 0.199323 12 C px 106 0.184649 12 C px - Vector 50 Occ=0.000000D+00 E=-8.387272D-03 + Vector 50 Occ=0.000000D+00 E=-8.387424D-03 MO Center= 6.2D-01, 1.6D+00, 4.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.530432 12 C px 106 0.447269 12 C px - 79 -0.376305 9 O px 75 -0.372918 9 O px - 129 0.324807 19 H s 133 -0.316251 21 H s - 15 0.219783 2 C s 61 -0.218054 7 C px - 111 -0.212889 13 O px 51 -0.200348 6 C s + 102 0.530429 12 C px 106 0.447266 12 C px + 79 -0.376303 9 O px 75 -0.372916 9 O px + 129 0.324805 19 H s 133 -0.316249 21 H s + 15 0.219781 2 C s 61 -0.218051 7 C px + 111 -0.212887 13 O px 51 -0.200345 6 C s - Vector 51 Occ=0.000000D+00 E= 3.933142D-02 + Vector 51 Occ=0.000000D+00 E= 3.933139D-02 MO Center= -2.9D-01, -1.2D+00, -3.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.451585 4 C pz 95 -0.442332 11 C pz + 36 0.451585 4 C pz 95 -0.442333 11 C pz 99 -0.426961 11 C pz 27 -0.332228 3 C pz - 54 0.314998 6 C pz 18 -0.309210 2 C pz + 54 0.314999 6 C pz 18 -0.309209 2 C pz 32 0.290522 4 C pz 72 0.275645 8 O pz - 50 0.255466 6 C pz 68 0.252893 8 O pz + 50 0.255468 6 C pz 68 0.252893 8 O pz - Vector 52 Occ=0.000000D+00 E= 6.073439D-02 + Vector 52 Occ=0.000000D+00 E= 6.073460D-02 MO Center= -2.5D+00, 9.9D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.321300 14 H s 87 -0.828719 10 O s - 96 0.523213 11 C s 52 0.438994 6 C px - 88 0.438708 10 O px 60 -0.393542 7 C s - 129 0.341745 19 H s 42 -0.339211 5 C s - 51 -0.275328 6 C s 84 0.272221 10 O px + 119 1.321298 14 H s 87 -0.828721 10 O s + 96 0.523218 11 C s 52 0.438995 6 C px + 88 0.438708 10 O px 60 -0.393544 7 C s + 129 0.341742 19 H s 42 -0.339207 5 C s + 51 -0.275329 6 C s 84 0.272220 10 O px - Vector 53 Occ=0.000000D+00 E= 8.446024D-02 + Vector 53 Occ=0.000000D+00 E= 8.446036D-02 MO Center= 1.4D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.960977 18 H s 123 0.841911 16 H s - 33 -0.794971 4 C s 125 0.725749 17 H s - 24 -0.651877 3 C s 42 0.526402 5 C s - 15 -0.502297 2 C s 121 0.487396 15 H s - 114 0.452899 13 O s 6 -0.438689 1 C s + 127 0.960970 18 H s 123 0.841907 16 H s + 33 -0.794967 4 C s 125 0.725745 17 H s + 24 -0.651876 3 C s 42 0.526410 5 C s + 15 -0.502295 2 C s 121 0.487397 15 H s + 114 0.452904 13 O s 6 -0.438691 1 C s - Vector 54 Occ=0.000000D+00 E= 1.095028D-01 + Vector 54 Occ=0.000000D+00 E= 1.095026D-01 MO Center= 6.7D-01, 2.9D+00, -4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.137896 5 C s 133 -1.173519 21 H s - 131 -0.937685 20 H s 129 -0.840926 19 H s - 105 -0.688098 12 C s 114 0.445355 13 O s - 123 -0.445288 16 H s 119 0.338889 14 H s - 125 -0.336345 17 H s 16 0.292039 2 C px + 42 2.137890 5 C s 133 -1.173519 21 H s + 131 -0.937675 20 H s 129 -0.840926 19 H s + 105 -0.688106 12 C s 114 0.445352 13 O s + 123 -0.445296 16 H s 119 0.338888 14 H s + 125 -0.336348 17 H s 16 0.292042 2 C px - Vector 55 Occ=0.000000D+00 E= 1.278575D-01 + Vector 55 Occ=0.000000D+00 E= 1.278574D-01 MO Center= 8.0D-01, -1.3D-02, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.076291 17 H s 24 -0.754156 3 C s + 125 1.076283 17 H s 24 -0.754145 3 C s 133 -0.731244 21 H s 45 -0.688533 5 C pz - 129 -0.682588 19 H s 131 0.603890 20 H s - 114 -0.580183 13 O s 26 0.518924 3 C py - 127 0.489250 18 H s 123 -0.444603 16 H s + 129 -0.682597 19 H s 131 0.603884 20 H s + 114 -0.580188 13 O s 26 0.518921 3 C py + 127 0.489264 18 H s 123 -0.444576 16 H s Vector 56 Occ=0.000000D+00 E= 1.401255D-01 MO Center= 9.7D-01, -1.1D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.235139 16 H s 24 0.975827 3 C s - 121 -0.936791 15 H s 15 -0.891985 2 C s - 125 -0.808724 17 H s 33 -0.628534 4 C s - 129 -0.610280 19 H s 127 0.603336 18 H s - 6 0.595940 1 C s 7 -0.577794 1 C px + 123 1.235153 16 H s 24 0.975835 3 C s + 121 -0.936794 15 H s 15 -0.891990 2 C s + 125 -0.808733 17 H s 33 -0.628528 4 C s + 129 -0.610272 19 H s 127 0.603322 18 H s + 6 0.595932 1 C s 7 -0.577795 1 C px - Vector 57 Occ=0.000000D+00 E= 1.504366D-01 + Vector 57 Occ=0.000000D+00 E= 1.504365D-01 MO Center= 4.4D-01, -5.1D-01, -8.0D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.776752 12 C s 131 -0.733200 20 H s - 44 0.523313 5 C py 54 0.513031 6 C pz - 33 0.482452 4 C s 127 -0.477438 18 H s - 9 -0.465267 1 C pz 27 0.403765 3 C pz - 36 -0.378521 4 C pz 18 0.352323 2 C pz + 105 0.776754 12 C s 131 -0.733205 20 H s + 44 0.523318 5 C py 54 0.513026 6 C pz + 33 0.482462 4 C s 127 -0.477447 18 H s + 9 -0.465265 1 C pz 27 0.403766 3 C pz + 36 -0.378520 4 C pz 18 0.352320 2 C pz Vector 58 Occ=0.000000D+00 E= 1.599185D-01 MO Center= 6.4D-01, 1.1D+00, 9.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.340931 20 H s 6 -0.785665 1 C s - 127 -0.778352 18 H s 121 0.736242 15 H s - 44 -0.665456 5 C py 133 -0.661144 21 H s - 96 0.643492 11 C s 45 -0.640047 5 C pz - 33 0.538404 4 C s 15 -0.533251 2 C s + 131 1.340951 20 H s 6 -0.785640 1 C s + 127 -0.778317 18 H s 121 0.736234 15 H s + 44 -0.665469 5 C py 133 -0.661142 21 H s + 96 0.643490 11 C s 45 -0.640048 5 C pz + 33 0.538381 4 C s 15 -0.533247 2 C s - Vector 59 Occ=0.000000D+00 E= 1.657165D-01 - MO Center= 1.6D+00, 7.6D-03, -3.6D-01, r^2= 1.3D+01 + Vector 59 Occ=0.000000D+00 E= 1.657167D-01 + MO Center= 1.6D+00, 7.7D-03, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.392756 18 H s 129 1.028021 19 H s - 123 -1.013091 16 H s 16 0.948618 2 C px - 34 -0.911856 4 C px 33 -0.897873 4 C s - 43 0.826240 5 C px 6 0.751397 1 C s - 125 -0.746278 17 H s 133 -0.724974 21 H s + 127 1.392746 18 H s 129 1.028066 19 H s + 123 -1.013052 16 H s 16 0.948586 2 C px + 34 -0.911843 4 C px 33 -0.897870 4 C s + 43 0.826276 5 C px 6 0.751408 1 C s + 125 -0.746240 17 H s 133 -0.725010 21 H s Vector 60 Occ=0.000000D+00 E= 1.729613D-01 - MO Center= 9.4D-01, 1.8D+00, -5.2D-01, r^2= 1.0D+01 + MO Center= 9.5D-01, 1.8D+00, -5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.159846 19 H s 133 -1.123104 21 H s - 43 1.010208 5 C px 123 0.956756 16 H s - 127 -0.698378 18 H s 16 -0.663610 2 C px - 125 0.566862 17 H s 34 0.539732 4 C px - 62 0.541411 7 C py 26 0.502500 3 C py + 129 1.159798 19 H s 133 -1.123082 21 H s + 43 1.010175 5 C px 123 0.956805 16 H s + 127 -0.698444 18 H s 16 -0.663648 2 C px + 125 0.566870 17 H s 34 0.539774 4 C px + 62 0.541424 7 C py 26 0.502509 3 C py Vector 61 Occ=0.000000D+00 E= 1.837055D-01 MO Center= -4.9D-02, -1.6D+00, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.489284 15 H s 125 -1.129687 17 H s - 15 -1.060294 2 C s 60 0.991766 7 C s - 105 0.936668 12 C s 24 0.928795 3 C s - 8 0.825500 1 C py 26 -0.771765 3 C py - 7 0.691516 1 C px 35 0.666242 4 C py + 121 1.489284 15 H s 125 -1.129711 17 H s + 15 -1.060276 2 C s 60 0.991772 7 C s + 105 0.936666 12 C s 24 0.928788 3 C s + 8 0.825502 1 C py 26 -0.771788 3 C py + 7 0.691524 1 C px 35 0.666244 4 C py - Vector 62 Occ=0.000000D+00 E= 2.151109D-01 + Vector 62 Occ=0.000000D+00 E= 2.151100D-01 MO Center= -1.0D+00, -3.9D-02, -3.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.025333 11 C s 6 1.193644 1 C s - 105 1.102147 12 C s 52 0.839332 6 C px - 33 -0.776052 4 C s 121 -0.701958 15 H s - 51 -0.661170 6 C s 89 0.594810 10 O py - 87 -0.548594 10 O s 25 0.510713 3 C px + 96 2.025320 11 C s 6 1.193650 1 C s + 105 1.102121 12 C s 52 0.839336 6 C px + 33 -0.776055 4 C s 121 -0.701978 15 H s + 51 -0.661170 6 C s 89 0.594807 10 O py + 87 -0.548587 10 O s 25 0.510710 3 C px - Vector 63 Occ=0.000000D+00 E= 2.286952D-01 + Vector 63 Occ=0.000000D+00 E= 2.286945D-01 MO Center= 1.2D-01, 1.5D+00, -1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.014782 12 C s 42 -1.297036 5 C s - 44 1.022319 5 C py 96 -0.937419 11 C s - 24 -0.836880 3 C s 45 -0.770207 5 C pz - 107 0.730986 12 C py 15 0.593515 2 C s - 60 -0.534266 7 C s 116 -0.493283 13 O py + 105 2.014762 12 C s 42 -1.297016 5 C s + 44 1.022297 5 C py 96 -0.937413 11 C s + 24 -0.836881 3 C s 45 -0.770209 5 C pz + 107 0.730972 12 C py 15 0.593517 2 C s + 60 -0.534270 7 C s 116 -0.493285 13 O py - Vector 64 Occ=0.000000D+00 E= 2.403357D-01 + Vector 64 Occ=0.000000D+00 E= 2.403350D-01 MO Center= 1.7D-01, -7.3D-01, -8.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.174483 7 C s 33 -1.101611 4 C s - 51 -1.021067 6 C s 16 0.979679 2 C px - 26 0.958883 3 C py 125 0.833244 17 H s - 17 -0.727256 2 C py 62 -0.674956 7 C py - 98 -0.658810 11 C py 42 -0.607532 5 C s + 60 2.174477 7 C s 33 -1.101589 4 C s + 51 -1.021066 6 C s 16 0.979677 2 C px + 26 0.958877 3 C py 125 0.833244 17 H s + 17 -0.727241 2 C py 62 -0.674946 7 C py + 98 -0.658813 11 C py 42 -0.607522 5 C s - Vector 65 Occ=0.000000D+00 E= 2.698427D-01 + Vector 65 Occ=0.000000D+00 E= 2.698415D-01 MO Center= 3.9D-01, 1.1D+00, 8.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.544209 12 C py 42 -1.410898 5 C s - 44 0.979410 5 C py 6 0.783891 1 C s - 53 0.781274 6 C py 78 0.762987 9 O s - 24 0.663356 3 C s 8 0.638243 1 C py - 123 0.618578 16 H s 108 -0.610217 12 C pz + 107 -1.544243 12 C py 42 1.410925 5 C s + 44 -0.979434 5 C py 6 -0.783792 1 C s + 53 -0.781234 6 C py 78 -0.762980 9 O s + 24 -0.663347 3 C s 8 -0.638227 1 C py + 123 -0.618560 16 H s 108 0.610214 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.806288D-01 - MO Center= -8.9D-04, -1.1D+00, 4.7D-02, r^2= 8.1D+00 + Vector 66 Occ=0.000000D+00 E= 2.806287D-01 + MO Center= -9.1D-04, -1.1D+00, 4.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.971378 4 C s 6 -1.442918 1 C s - 25 -1.378841 3 C px 96 1.167147 11 C s - 17 1.003364 2 C py 34 -0.975476 4 C px - 69 -0.889402 8 O s 97 -0.838860 11 C px - 51 0.808427 6 C s 7 -0.657323 1 C px + 33 1.971420 4 C s 6 -1.442970 1 C s + 25 -1.378867 3 C px 96 1.167167 11 C s + 17 1.003391 2 C py 34 -0.975515 4 C px + 69 -0.889425 8 O s 97 -0.838877 11 C px + 51 0.808462 6 C s 7 -0.657317 1 C px - Vector 67 Occ=0.000000D+00 E= 3.106806D-01 + Vector 67 Occ=0.000000D+00 E= 3.106807D-01 MO Center= 7.0D-01, -4.6D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.351541 3 C s 108 1.475400 12 C pz - 7 -1.331525 1 C px 78 -1.286611 9 O s - 53 1.054762 6 C py 35 1.023658 4 C py - 8 1.011786 1 C py 26 1.014428 3 C py - 34 0.893093 4 C px 17 0.885291 2 C py + 24 2.351494 3 C s 108 1.475467 12 C pz + 7 -1.331492 1 C px 78 -1.286663 9 O s + 53 1.054761 6 C py 35 1.023603 4 C py + 8 1.011791 1 C py 26 1.014414 3 C py + 34 0.893090 4 C px 17 0.885250 2 C py Vector 68 Occ=0.000000D+00 E= 3.186438D-01 MO Center= 5.6D-01, -1.2D+00, -2.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.454512 2 C s 35 -1.480959 4 C py - 97 -1.318135 11 C px 6 1.307965 1 C s - 8 1.129679 1 C py 16 -1.044990 2 C px - 52 -1.040270 6 C px 53 1.012434 6 C py - 61 -1.002188 7 C px 69 -0.984299 8 O s + 15 2.454541 2 C s 35 -1.480998 4 C py + 97 -1.318094 11 C px 6 1.307946 1 C s + 8 1.129600 1 C py 16 -1.044972 2 C px + 52 -1.040263 6 C px 53 1.012345 6 C py + 61 -1.002194 7 C px 69 -0.984282 8 O s - Vector 69 Occ=0.000000D+00 E= 3.366439D-01 + Vector 69 Occ=0.000000D+00 E= 3.366431D-01 MO Center= 4.5D-01, 4.5D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.078867 7 C s 108 1.976500 12 C pz - 53 -1.464586 6 C py 8 -1.436204 1 C py - 51 1.359751 6 C s 78 -1.328158 9 O s - 24 -1.096849 3 C s 6 -0.951565 1 C s - 116 0.930016 13 O py 17 -0.809897 2 C py + 60 2.078872 7 C s 108 1.976463 12 C pz + 53 -1.464642 6 C py 8 -1.436244 1 C py + 51 1.359729 6 C s 78 -1.328139 9 O s + 24 -1.096883 3 C s 6 -0.951587 1 C s + 116 0.930004 13 O py 17 -0.809874 2 C py - Vector 70 Occ=0.000000D+00 E= 3.593855D-01 + Vector 70 Occ=0.000000D+00 E= 3.593845D-01 MO Center= -3.1D-01, -7.0D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.921019 6 C s 97 -1.852068 11 C px - 33 -1.653800 4 C s 52 -1.479461 6 C px - 17 -1.428085 2 C py 96 -1.414690 11 C s - 61 1.125220 7 C px 60 0.775811 7 C s - 98 0.763224 11 C py 16 0.712027 2 C px + 51 2.921030 6 C s 97 -1.852075 11 C px + 33 -1.653830 4 C s 52 -1.479449 6 C px + 17 -1.428116 2 C py 96 -1.414656 11 C s + 61 1.125234 7 C px 60 0.775858 7 C s + 98 0.763202 11 C py 16 0.712040 2 C px - Vector 71 Occ=0.000000D+00 E= 3.901094D-01 + Vector 71 Occ=0.000000D+00 E= 3.901096D-01 MO Center= 7.8D-02, -1.2D+00, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.284182 1 C s 60 -2.212602 7 C s - 51 2.107140 6 C s 25 2.004655 3 C px - 98 -1.368454 11 C py 69 -1.347975 8 O s - 35 1.226693 4 C py 61 1.229152 7 C px - 53 1.182202 6 C py 52 1.142623 6 C px + 6 2.284173 1 C s 60 -2.212595 7 C s + 51 2.107112 6 C s 25 2.004659 3 C px + 98 -1.368458 11 C py 69 -1.347965 8 O s + 35 1.226705 4 C py 61 1.229151 7 C px + 53 1.182179 6 C py 52 1.142648 6 C px - Vector 72 Occ=0.000000D+00 E= 4.924774D-01 + Vector 72 Occ=0.000000D+00 E= 4.924777D-01 MO Center= 2.0D-01, -1.2D+00, -3.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.291728 1 C s 15 -2.173716 2 C s - 53 2.011847 6 C py 33 1.858865 4 C s - 24 -1.847693 3 C s 62 -1.536943 7 C py - 16 1.519970 2 C px 8 1.497663 1 C py - 34 -1.457107 4 C px 26 -1.373876 3 C py + 6 2.291640 1 C s 15 -2.173640 2 C s + 53 2.011759 6 C py 33 1.858814 4 C s + 24 -1.847638 3 C s 62 -1.536897 7 C py + 16 1.519915 2 C px 8 1.497605 1 C py + 34 -1.457058 4 C px 26 -1.373830 3 C py - Vector 73 Occ=0.000000D+00 E= 4.970084D-01 + Vector 73 Occ=0.000000D+00 E= 4.970081D-01 MO Center= 7.0D-02, -1.3D-01, 2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.432103 6 C py 61 2.118549 7 C px - 6 1.998277 1 C s 15 -1.881560 2 C s - 8 1.837388 1 C py 34 -1.649556 4 C px - 16 1.634066 2 C px 24 -1.617005 3 C s - 33 1.456397 4 C s 26 -1.292281 3 C py + 53 2.432074 6 C py 61 2.118547 7 C px + 6 1.998225 1 C s 15 -1.881523 2 C s + 8 1.837373 1 C py 34 -1.649538 4 C px + 16 1.634044 2 C px 24 -1.616982 3 C s + 33 1.456374 4 C s 26 -1.292258 3 C py - Vector 74 Occ=0.000000D+00 E= 5.070547D-01 + Vector 74 Occ=0.000000D+00 E= 5.070541D-01 MO Center= 4.9D-01, 1.6D-01, 1.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.691932 1 C s 15 -1.536668 2 C s - 33 1.483433 4 C s 24 -1.389988 3 C s - 52 -1.192390 6 C px 60 1.139286 7 C s - 26 -1.083157 3 C py 62 -1.034605 7 C py - 7 0.970187 1 C px 34 -0.890127 4 C px + 6 1.692036 1 C s 15 -1.536770 2 C s + 33 1.483514 4 C s 24 -1.390075 3 C s + 52 -1.192362 6 C px 60 1.139305 7 C s + 26 -1.083227 3 C py 62 -1.034639 7 C py + 7 0.970161 1 C px 34 -0.890231 4 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=262668288 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262668288 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -4572,13 +4581,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03661764 y = -0.03085635 z = 0.07029485 + x = -0.03661974 y = -0.03085664 z = 0.07029650 moments of inertia (a.u.) ------------------ - 2473.977796000285 11.906390932891 22.554647340248 - 11.906390932891 1631.976156196326 -38.956947666777 - 22.554647340248 -38.956947666777 3702.457520741299 + 2473.980696912675 11.902107560465 22.555145753585 + 11.902107560465 1631.982509724453 -38.958419050550 + 22.555145753585 -38.958419050550 3702.465620424217 Multipole analysis of the density --------------------------------- @@ -4587,16 +4596,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.654761 0.062519 0.062519 0.529724 - 1 0 1 0 0.243768 0.179107 0.179107 -0.114446 - 1 0 0 1 -0.781967 -2.874388 -2.874388 4.966808 + 1 1 0 0 0.654766 0.062610 0.062610 0.529546 + 1 0 1 0 0.243771 0.179122 0.179122 -0.114472 + 1 0 0 1 -0.781959 -2.874453 -2.874453 4.966947 - 2 2 0 0 -51.789801 -410.476926 -410.476926 769.164050 - 2 1 1 0 -6.630371 5.795194 5.795194 -18.220760 - 2 1 0 1 -0.289025 7.486759 7.486759 -15.262543 - 2 0 2 0 -44.886210 -658.915576 -658.915576 1272.944941 - 2 0 1 1 -2.986325 -5.046776 -5.046776 7.107226 - 2 0 0 2 -60.386882 -83.216325 -83.216325 106.045768 + 2 2 0 0 -51.789736 -410.478435 -410.478435 769.167133 + 2 1 1 0 -6.630348 5.794032 5.794032 -18.218413 + 2 1 0 1 -0.289011 7.486916 7.486916 -15.262843 + 2 0 2 0 -44.886247 -658.916163 -658.916163 1272.946079 + 2 0 1 1 -2.986294 -5.047112 -5.047112 7.107931 + 2 0 0 2 -60.386876 -83.216473 -83.216473 106.046070 Parallel integral file used 501 records with 0 large values @@ -4620,39 +4629,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.642827 -4.400599 0.377065 -0.001040 0.000300 0.000126 - 2 C 3.679566 -1.578896 -0.692908 -0.000707 0.001862 -0.000528 - 3 C 1.709962 -5.582401 0.339336 -0.000434 -0.001244 0.000090 - 4 C 3.882175 -4.165851 -0.202316 0.001052 0.000083 0.000391 - 5 C 0.952528 6.590948 -0.512903 0.000125 -0.000825 -0.003235 - 6 C -0.891760 -1.796729 -0.114122 -0.000099 -0.000280 -0.000172 - 7 C 1.320158 -0.412871 -0.634718 0.003065 -0.003633 -0.000005 - 8 O -5.382171 -2.040634 0.505050 0.003051 0.002826 -0.000344 - 9 O 1.227634 3.486231 2.912942 0.000032 -0.001420 -0.000311 - 10 O -3.729304 1.761165 -0.600351 -0.003110 -0.000012 0.000058 - 11 C -3.492821 -0.772190 -0.030277 -0.002228 -0.002370 -0.000362 - 12 C 1.145078 4.021482 0.660427 0.001688 0.001749 0.000840 - 13 O 1.235184 2.184151 -1.244981 -0.004146 0.001927 0.002835 - 14 H -5.514162 2.235796 -0.482395 0.002407 -0.000029 -0.000486 - 15 H -2.344776 -5.456260 0.789555 0.000914 0.000463 -0.000080 - 16 H 5.327088 -0.445370 -1.125680 -0.000221 -0.000300 -0.000171 - 17 H 1.849708 -7.587796 0.729377 -0.000260 0.000381 0.000023 - 18 H 5.723441 -5.064407 -0.241789 -0.000178 0.000263 -0.000021 - 19 H -0.737675 6.686117 -1.698404 -0.000368 0.000449 0.000480 - 20 H 0.843557 8.003119 0.982971 -0.000033 -0.000751 0.000265 - 21 H 2.599446 6.969709 -1.705599 0.000492 0.000561 0.000609 + 1 C -0.642826 -4.400599 0.377062 -0.001040 0.000300 0.000126 + 2 C 3.679565 -1.578894 -0.692907 -0.000706 0.001862 -0.000528 + 3 C 1.709963 -5.582398 0.339332 -0.000434 -0.001244 0.000090 + 4 C 3.882174 -4.165847 -0.202317 0.001052 0.000083 0.000391 + 5 C 0.952542 6.590951 -0.512907 0.000125 -0.000825 -0.003235 + 6 C -0.891764 -1.796728 -0.114123 -0.000099 -0.000280 -0.000172 + 7 C 1.320157 -0.412870 -0.634717 0.003065 -0.003634 -0.000005 + 8 O -5.382175 -2.040652 0.505051 0.003051 0.002826 -0.000345 + 9 O 1.227628 3.486238 2.912950 0.000032 -0.001419 -0.000313 + 10 O -3.729331 1.761160 -0.600344 -0.003111 -0.000010 0.000057 + 11 C -3.492832 -0.772199 -0.030275 -0.002228 -0.002371 -0.000362 + 12 C 1.145084 4.021488 0.660438 0.001688 0.001749 0.000845 + 13 O 1.235192 2.184155 -1.244979 -0.004145 0.001927 0.002833 + 14 H -5.514190 2.235781 -0.482386 0.002407 -0.000029 -0.000486 + 15 H -2.344773 -5.456265 0.789551 0.000914 0.000463 -0.000080 + 16 H 5.327085 -0.445367 -1.125677 -0.000222 -0.000301 -0.000171 + 17 H 1.849713 -7.587792 0.729371 -0.000260 0.000382 0.000023 + 18 H 5.723438 -5.064401 -0.241790 -0.000179 0.000263 -0.000021 + 19 H -0.737657 6.686117 -1.698416 -0.000368 0.000449 0.000480 + 20 H 0.843568 8.003129 0.982960 -0.000033 -0.000751 0.000265 + 21 H 2.599467 6.969705 -1.705598 0.000492 0.000561 0.000609 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.39 | + | CPU | 0.07 | 15.61 | ---------------------------------------- - | WALL | 0.07 | 17.39 | + | WALL | 0.08 | 15.65 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -648.49505406 -6.7D-04 0.00408 0.00068 0.05613 0.13203 389.9 +@ 2 -648.49505409 -6.7D-04 0.00408 0.00068 0.05613 0.13204 368.5 @@ -4672,9 +4681,9 @@ rate(mb/s): 0.00e+00 0.00e+00 6 Stretch 2 16 1.08275 -0.00031 7 Stretch 3 4 1.40192 0.00093 8 Stretch 3 17 1.08362 -0.00039 - 9 Stretch 4 18 1.08439 -0.00027 + 9 Stretch 4 18 1.08439 -0.00028 10 Stretch 5 12 1.49823 0.00025 - 11 Stretch 5 19 1.09365 0.00004 + 11 Stretch 5 19 1.09365 0.00005 12 Stretch 5 20 1.09012 -0.00032 13 Stretch 5 21 1.09456 0.00014 14 Stretch 6 7 1.40792 -0.00051 @@ -4682,78 +4691,78 @@ rate(mb/s): 0.00e+00 0.00e+00 16 Stretch 7 13 1.41243 0.00137 17 Stretch 8 11 1.23709 -0.00408 18 Stretch 9 12 1.22595 0.00003 - 19 Stretch 10 11 1.37980 0.00012 + 19 Stretch 10 11 1.37981 0.00012 20 Stretch 10 14 0.97932 -0.00236 21 Stretch 12 13 1.40152 -0.00120 - 22 Bend 1 3 4 119.70761 -0.00045 - 23 Bend 1 3 17 119.85291 0.00009 - 24 Bend 1 6 7 117.85475 0.00032 - 25 Bend 1 6 11 116.09423 0.00057 - 26 Bend 2 4 3 119.92481 -0.00037 - 27 Bend 2 4 18 119.66322 0.00010 - 28 Bend 2 7 6 121.27002 0.00097 - 29 Bend 2 7 13 117.03011 0.00031 - 30 Bend 3 1 6 121.33404 -0.00021 - 31 Bend 3 1 15 120.98964 0.00005 - 32 Bend 3 4 18 120.41194 0.00027 - 33 Bend 4 2 7 119.90482 -0.00027 - 34 Bend 4 2 16 121.34610 0.00008 - 35 Bend 4 3 17 120.43947 0.00036 - 36 Bend 5 12 9 127.95486 0.00104 - 37 Bend 5 12 13 109.49662 -0.00031 - 38 Bend 6 1 15 117.67624 0.00016 - 39 Bend 6 7 13 121.62494 -0.00127 - 40 Bend 6 11 8 124.03636 0.00039 - 41 Bend 6 11 10 115.70293 -0.00008 - 42 Bend 7 2 16 118.74896 0.00019 - 43 Bend 7 6 11 126.05103 -0.00089 - 44 Bend 7 13 12 120.76942 0.00059 - 45 Bend 8 11 10 120.26069 -0.00031 - 46 Bend 9 12 13 122.54807 -0.00074 - 47 Bend 11 10 14 108.82717 0.00064 + 22 Bend 1 3 4 119.70764 -0.00045 + 23 Bend 1 3 17 119.85296 0.00009 + 24 Bend 1 6 7 117.85460 0.00032 + 25 Bend 1 6 11 116.09408 0.00057 + 26 Bend 2 4 3 119.92483 -0.00037 + 27 Bend 2 4 18 119.66318 0.00010 + 28 Bend 2 7 6 121.27007 0.00097 + 29 Bend 2 7 13 117.02990 0.00031 + 30 Bend 3 1 6 121.33408 -0.00021 + 31 Bend 3 1 15 120.98956 0.00005 + 32 Bend 3 4 18 120.41197 0.00027 + 33 Bend 4 2 7 119.90481 -0.00027 + 34 Bend 4 2 16 121.34613 0.00008 + 35 Bend 4 3 17 120.43939 0.00036 + 36 Bend 5 12 9 127.95512 0.00104 + 37 Bend 5 12 13 109.49623 -0.00031 + 38 Bend 6 1 15 117.67626 0.00016 + 39 Bend 6 7 13 121.62511 -0.00127 + 40 Bend 6 11 8 124.03634 0.00039 + 41 Bend 6 11 10 115.70302 -0.00007 + 42 Bend 7 2 16 118.74894 0.00019 + 43 Bend 7 6 11 126.05132 -0.00089 + 44 Bend 7 13 12 120.76934 0.00059 + 45 Bend 8 11 10 120.26062 -0.00031 + 46 Bend 9 12 13 122.54821 -0.00074 + 47 Bend 11 10 14 108.82721 0.00064 48 Bend 12 5 19 109.58054 0.00035 49 Bend 12 5 20 108.95317 -0.00081 - 50 Bend 12 5 21 110.54859 0.00030 - 51 Bend 19 5 20 109.98051 -0.00002 + 50 Bend 12 5 21 110.54861 0.00030 + 51 Bend 19 5 20 109.98052 -0.00002 52 Bend 19 5 21 108.17846 0.00021 - 53 Bend 20 5 21 109.59077 -0.00001 + 53 Bend 20 5 21 109.59075 -0.00001 54 Torsion 1 3 4 2 0.20564 0.00004 55 Torsion 1 3 4 18 -179.85385 0.00003 - 56 Torsion 1 6 7 2 0.72639 0.00027 + 56 Torsion 1 6 7 2 0.72640 0.00027 57 Torsion 1 6 7 13 177.48503 0.00046 - 58 Torsion 1 6 11 8 2.11890 0.00036 - 59 Torsion 1 6 11 10 -177.82254 0.00039 + 58 Torsion 1 6 11 8 2.11888 0.00036 + 59 Torsion 1 6 11 10 -177.82258 0.00039 60 Torsion 2 4 3 17 -179.75768 0.00001 - 61 Torsion 2 7 6 11 -179.27282 0.00037 - 62 Torsion 2 7 13 12 -99.11009 0.00105 - 63 Torsion 3 1 6 7 -0.31474 -0.00011 - 64 Torsion 3 1 6 11 179.68455 -0.00020 + 61 Torsion 2 7 6 11 -179.27285 0.00037 + 62 Torsion 2 7 13 12 -99.11023 0.00105 + 63 Torsion 3 1 6 7 -0.31475 -0.00011 + 64 Torsion 3 1 6 11 179.68457 -0.00020 65 Torsion 3 4 2 7 0.19817 0.00009 - 66 Torsion 3 4 2 16 -179.67469 -0.00005 + 66 Torsion 3 4 2 16 -179.67468 -0.00005 67 Torsion 4 2 7 6 -0.67673 -0.00025 - 68 Torsion 4 2 7 13 -177.57840 -0.00038 - 69 Torsion 4 3 1 6 -0.14271 -0.00003 - 70 Torsion 4 3 1 15 179.97006 -0.00007 - 71 Torsion 5 12 13 7 -177.51532 -0.00025 + 68 Torsion 4 2 7 13 -177.57841 -0.00038 + 69 Torsion 4 3 1 6 -0.14270 -0.00003 + 70 Torsion 4 3 1 15 179.97007 -0.00007 + 71 Torsion 5 12 13 7 -177.51526 -0.00025 72 Torsion 6 1 3 17 179.82083 0.00000 - 73 Torsion 6 7 2 16 179.19942 -0.00011 - 74 Torsion 6 7 13 12 84.00001 0.00084 + 73 Torsion 6 7 2 16 179.19941 -0.00011 + 74 Torsion 6 7 13 12 83.99986 0.00084 75 Torsion 6 11 10 14 -179.79946 -0.00009 76 Torsion 7 2 4 18 -179.74279 0.00010 - 77 Torsion 7 6 1 15 179.57610 -0.00007 - 78 Torsion 7 6 11 8 -177.88188 0.00027 + 77 Torsion 7 6 1 15 179.57609 -0.00007 + 78 Torsion 7 6 11 8 -177.88186 0.00027 79 Torsion 7 6 11 10 2.17668 0.00029 - 80 Torsion 7 13 12 9 2.70801 -0.00024 - 81 Torsion 8 11 10 14 0.25673 -0.00007 - 82 Torsion 9 12 5 19 -121.79218 0.00027 - 83 Torsion 9 12 5 20 -1.41993 -0.00005 - 84 Torsion 9 12 5 21 119.06679 -0.00039 - 85 Torsion 11 6 1 15 -0.42461 -0.00016 - 86 Torsion 11 6 7 13 -2.51418 0.00056 - 87 Torsion 13 7 2 16 2.29775 -0.00024 - 88 Torsion 13 12 5 19 58.44657 0.00028 - 89 Torsion 13 12 5 20 178.81882 -0.00004 - 90 Torsion 13 12 5 21 -60.69446 -0.00038 + 80 Torsion 7 13 12 9 2.70800 -0.00024 + 81 Torsion 8 11 10 14 0.25671 -0.00007 + 82 Torsion 9 12 5 19 -121.79214 0.00027 + 83 Torsion 9 12 5 20 -1.41989 -0.00005 + 84 Torsion 9 12 5 21 119.06682 -0.00039 + 85 Torsion 11 6 1 15 -0.42459 -0.00016 + 86 Torsion 11 6 7 13 -2.51422 0.00056 + 87 Torsion 13 7 2 16 2.29772 -0.00024 + 88 Torsion 13 12 5 19 58.44654 0.00028 + 89 Torsion 13 12 5 20 178.81879 -0.00004 + 90 Torsion 13 12 5 21 -60.69451 -0.00038 91 Torsion 15 1 3 17 -0.06640 -0.00004 92 Torsion 16 2 4 18 0.38436 -0.00005 93 Torsion 17 3 4 18 0.18283 0.00001 @@ -4837,21 +4846,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 385.1 - Time prior to 1st pass: 385.1 + Time after variat. SCF: 357.0 + Time prior to 1st pass: 357.0 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12911 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.940D+06 #integrals = 2.186D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66317 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -4860,29 +4869,29 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4941572091 -1.42D+03 6.72D-04 4.06D-03 403.6 - d= 0,ls=0.0,diis 2 -648.4952510027 -1.09D-03 1.54D-04 9.44D-05 410.1 - d= 0,ls=0.0,diis 3 -648.4952367717 1.42D-05 9.32D-05 3.14D-04 416.5 - d= 0,ls=0.0,diis 4 -648.4952676595 -3.09D-05 1.93D-05 6.97D-06 423.0 - d= 0,ls=0.0,diis 5 -648.4952680584 -3.99D-07 9.21D-06 3.28D-06 429.4 + d= 0,ls=0.0,diis 1 -648.4941575710 -1.42D+03 6.72D-04 4.06D-03 375.5 + d= 0,ls=0.0,diis 2 -648.4952510312 -1.09D-03 1.54D-04 9.45D-05 381.2 + d= 0,ls=0.0,diis 3 -648.4952367569 1.43D-05 9.33D-05 3.14D-04 386.8 + d= 0,ls=0.0,diis 4 -648.4952676918 -3.09D-05 1.93D-05 6.96D-06 392.4 + d= 0,ls=0.0,diis 5 -648.4952680904 -3.99D-07 9.21D-06 3.28D-06 398.1 - Total DFT energy = -648.495268058402 - One electron energy = -2423.574670354494 - Coulomb energy = 1085.081022434269 - Exchange-Corr. energy = -86.124232878514 - Nuclear repulsion energy = 776.122612740338 + Total DFT energy = -648.495268090419 + One electron energy = -2423.575046449205 + Coulomb energy = 1085.081212932695 + Exchange-Corr. energy = -86.124230827194 + Nuclear repulsion energy = 776.122796253285 - Numeric. integr. density = 94.000019236287 + Numeric. integr. density = 94.000019235567 - Total iterative time = 44.3s + Total iterative time = 41.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 13 Occ=2.000000D+00 E=-1.019879D+01 + Vector 13 Occ=2.000000D+00 E=-1.019880D+01 MO Center= 5.1D-01, 3.5D+00, -2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -4892,27 +4901,27 @@ aspirin MO Center= -1.5D+00, 4.7D-01, -3.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.312847 10 O s 83 0.293280 10 O s - 92 0.207279 11 C s 114 0.206672 13 O s - 65 0.197874 8 O s 69 0.183206 8 O s - 110 0.172406 13 O s + 87 0.312850 10 O s 83 0.293283 10 O s + 92 0.207280 11 C s 114 0.206666 13 O s + 65 0.197875 8 O s 69 0.183207 8 O s + 110 0.172401 13 O s - Vector 15 Occ=2.000000D+00 E=-1.114735D+00 + Vector 15 Occ=2.000000D+00 E=-1.114734D+00 MO Center= -1.3D-01, 1.1D+00, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.315934 13 O s 110 0.283082 13 O s - 74 0.209719 9 O s 78 0.203854 9 O s - 101 0.201336 12 C s 87 -0.185510 10 O s - 83 -0.170069 10 O s + 114 0.315933 13 O s 110 0.283081 13 O s + 74 0.209725 9 O s 78 0.203860 9 O s + 101 0.201339 12 C s 87 -0.185506 10 O s + 83 -0.170065 10 O s Vector 16 Occ=2.000000D+00 E=-1.039859D+00 MO Center= 6.0D-01, 1.5D+00, 5.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.351648 9 O s 78 0.347576 9 O s - 114 -0.348503 13 O s 110 -0.276348 13 O s - 104 0.219123 12 C pz 73 -0.159176 9 O s + 74 0.351645 9 O s 78 0.347573 9 O s + 114 -0.348507 13 O s 110 -0.276351 13 O s + 104 0.219122 12 C pz 73 -0.159175 9 O s Vector 17 Occ=2.000000D+00 E=-1.029814D+00 MO Center= -2.3D+00, -2.4D-01, 2.9D-02, r^2= 1.5D+00 @@ -4920,528 +4929,528 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 69 0.374579 8 O s 87 -0.352665 10 O s 65 0.348746 8 O s 83 -0.298543 10 O s - 94 -0.186439 11 C py 64 -0.159784 8 O s + 94 -0.186438 11 C py 64 -0.159784 8 O s - Vector 18 Occ=2.000000D+00 E=-8.824934D-01 + Vector 18 Occ=2.000000D+00 E=-8.824933D-01 MO Center= 6.5D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201140 6 C s 2 0.179288 1 C s - 56 0.173205 7 C s 11 0.169838 2 C s - 20 0.166738 3 C s 29 0.167482 4 C s + 47 0.201139 6 C s 2 0.179288 1 C s + 56 0.173204 7 C s 11 0.169839 2 C s + 20 0.166739 3 C s 29 0.167483 4 C s - Vector 19 Occ=2.000000D+00 E=-7.924741D-01 + Vector 19 Occ=2.000000D+00 E=-7.924740D-01 MO Center= 5.9D-01, -7.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.224227 4 C s 47 -0.216770 6 C s - 20 0.168913 3 C s 33 0.160263 4 C s + 29 0.224228 4 C s 47 -0.216773 6 C s + 20 0.168911 3 C s 33 0.160263 4 C s - Vector 20 Occ=2.000000D+00 E=-7.862892D-01 + Vector 20 Occ=2.000000D+00 E=-7.862888D-01 MO Center= 5.2D-01, 6.1D-02, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.197364 1 C s 11 -0.194893 2 C s - 38 0.177515 5 C s 42 0.158595 5 C s + 2 0.197364 1 C s 11 -0.194892 2 C s + 38 0.177517 5 C s 42 0.158597 5 C s Vector 21 Occ=2.000000D+00 E=-7.515849D-01 MO Center= 6.5D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.260992 5 C s 42 0.239182 5 C s + 38 0.260993 5 C s 42 0.239182 5 C s 20 -0.186285 3 C s 11 0.154824 2 C s - Vector 22 Occ=2.000000D+00 E=-6.830618D-01 + Vector 22 Occ=2.000000D+00 E=-6.830617D-01 MO Center= -2.5D-01, -5.8D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.209822 11 C s 29 0.192704 4 C s - 96 0.174225 11 C s 84 0.171048 10 O px - 85 -0.160352 10 O py + 96 0.174225 11 C s 84 0.171047 10 O px + 85 -0.160353 10 O py - Vector 23 Occ=2.000000D+00 E=-6.487832D-01 + Vector 23 Occ=2.000000D+00 E=-6.487827D-01 MO Center= 5.4D-01, -1.5D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.260572 13 O py 20 -0.171689 3 C s + 112 0.260571 13 O py 20 -0.171689 3 C s - Vector 24 Occ=2.000000D+00 E=-6.129800D-01 + Vector 24 Occ=2.000000D+00 E=-6.129798D-01 MO Center= 4.5D-02, -7.1D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.214905 7 C px 85 -0.186282 10 O py + 57 0.214904 7 C px 85 -0.186284 10 O py 48 -0.163364 6 C px - Vector 25 Occ=2.000000D+00 E=-5.917923D-01 + Vector 25 Occ=2.000000D+00 E=-5.917919D-01 MO Center= 1.3D-01, -3.0D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.195688 13 O py 58 -0.186621 7 C py - 85 -0.179300 10 O py 94 0.168574 11 C py - 48 0.154623 6 C px + 112 -0.195689 13 O py 58 0.186622 7 C py + 85 0.179300 10 O py 94 -0.168573 11 C py + 48 -0.154622 6 C px - Vector 26 Occ=2.000000D+00 E=-5.332184D-01 + Vector 26 Occ=2.000000D+00 E=-5.332183D-01 MO Center= 9.9D-02, -1.1D+00, -1.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.196197 11 C py 22 0.189339 3 C py - 13 -0.186172 2 C py 85 -0.182708 10 O py - 124 -0.159189 17 H s 48 0.154912 6 C px - 6 0.153747 1 C s 93 -0.150349 11 C px + 94 -0.196197 11 C py 22 -0.189340 3 C py + 13 0.186172 2 C py 85 0.182709 10 O py + 124 0.159189 17 H s 48 -0.154912 6 C px + 6 -0.153746 1 C s 93 0.150348 11 C px Vector 27 Occ=2.000000D+00 E=-5.089431D-01 MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.203678 8 O s 30 0.197467 4 C px - 57 -0.194557 7 C px 4 -0.164318 1 C py - 111 -0.163429 13 O px 12 0.161742 2 C px + 69 0.203679 8 O s 30 0.197468 4 C px + 57 -0.194556 7 C px 4 -0.164317 1 C py + 111 -0.163428 13 O px 12 0.161741 2 C px - Vector 28 Occ=2.000000D+00 E=-4.987469D-01 + Vector 28 Occ=2.000000D+00 E=-4.987468D-01 MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.288760 12 C py 41 0.215713 5 C pz - 76 0.208652 9 O py 40 -0.196337 5 C py - 105 0.170015 12 C s 101 0.163970 12 C s - 78 -0.161791 9 O s + 103 0.288759 12 C py 41 0.215713 5 C pz + 76 0.208653 9 O py 40 -0.196335 5 C py + 105 0.170014 12 C s 101 0.163970 12 C s + 78 -0.161793 9 O s Vector 29 Occ=2.000000D+00 E=-4.859866D-01 MO Center= 5.3D-01, -2.9D-01, -5.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.198176 4 C px 126 0.161337 18 H s - 31 -0.158326 4 C py 113 0.157332 13 O pz - 85 -0.154607 10 O py + 31 -0.158325 4 C py 113 0.157331 13 O pz + 85 -0.154608 10 O py - Vector 30 Occ=2.000000D+00 E=-4.733798D-01 + Vector 30 Occ=2.000000D+00 E=-4.733796D-01 MO Center= 4.5D-01, 7.4D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.287058 9 O s 77 0.247443 9 O pz - 113 -0.217353 13 O pz 51 0.161648 6 C s - 104 -0.150878 12 C pz + 78 0.287058 9 O s 77 0.247445 9 O pz + 113 -0.217353 13 O pz 51 0.161647 6 C s + 104 -0.150879 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.708124D-01 + Vector 31 Occ=2.000000D+00 E=-4.708122D-01 MO Center= -1.2D+00, -6.7D-01, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.275594 8 O s 84 0.253566 10 O px - 67 -0.212954 8 O py 87 0.213725 10 O s - 66 -0.198358 8 O px 65 0.163442 8 O s - 92 -0.157560 11 C s 57 0.153830 7 C px + 69 0.275590 8 O s 84 0.253565 10 O px + 67 -0.212950 8 O py 87 0.213723 10 O s + 66 -0.198358 8 O px 65 0.163441 8 O s + 92 -0.157559 11 C s 57 0.153832 7 C px - Vector 32 Occ=2.000000D+00 E=-4.606377D-01 + Vector 32 Occ=2.000000D+00 E=-4.606376D-01 MO Center= 1.1D-01, 1.2D+00, 1.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.254203 5 C px 102 0.222256 12 C px - 75 0.165569 9 O px 69 0.159355 8 O s + 39 0.254203 5 C px 102 0.222255 12 C px + 75 0.165570 9 O px 69 0.159358 8 O s - Vector 33 Occ=2.000000D+00 E=-4.537664D-01 + Vector 33 Occ=2.000000D+00 E=-4.537661D-01 MO Center= -1.4D+00, -7.8D-02, 2.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.309071 11 C pz 86 0.284098 10 O pz - 68 0.259852 8 O pz 90 0.179976 10 O pz - 99 0.170905 11 C pz + 95 0.309068 11 C pz 86 0.284095 10 O pz + 68 0.259850 8 O pz 90 0.179975 10 O pz + 99 0.170904 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.507480D-01 + Vector 34 Occ=2.000000D+00 E=-4.507479D-01 MO Center= 5.5D-01, -8.7D-01, -2.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.234826 1 C py 12 0.217547 2 C px - 13 0.196800 2 C py 122 0.190920 16 H s - 49 -0.169304 6 C py 120 -0.166482 15 H s - 3 0.163906 1 C px + 4 0.234824 1 C py 12 0.217545 2 C px + 13 0.196799 2 C py 122 0.190919 16 H s + 49 -0.169304 6 C py 120 -0.166481 15 H s + 3 0.163905 1 C px - Vector 35 Occ=2.000000D+00 E=-4.181146D-01 + Vector 35 Occ=2.000000D+00 E=-4.181147D-01 MO Center= 5.0D-01, 2.7D+00, 4.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.340768 5 C pz 130 0.261414 20 H s - 131 0.212674 20 H s 40 0.210447 5 C py + 131 0.212674 20 H s 40 0.210446 5 C py Vector 36 Occ=2.000000D+00 E=-4.089575D-01 MO Center= 5.2D-01, -1.9D-02, 2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.273051 9 O pz 104 -0.201567 12 C pz - 22 0.190948 3 C py 113 0.191398 13 O pz + 77 0.273049 9 O pz 104 -0.201566 12 C pz + 22 0.190949 3 C py 113 0.191400 13 O pz 81 0.151985 9 O pz Vector 37 Occ=2.000000D+00 E=-4.032195D-01 MO Center= -1.2D+00, 2.6D-01, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.284774 10 O px 66 0.282380 8 O px - 85 0.188884 10 O py 87 0.183438 10 O s - 97 0.182702 11 C px 53 -0.181166 6 C py - 70 0.170719 8 O px 51 -0.163638 6 C s - 52 0.154563 6 C px 93 -0.154611 11 C px + 84 0.284775 10 O px 66 0.282380 8 O px + 85 0.188881 10 O py 87 0.183438 10 O s + 97 0.182701 11 C px 53 -0.181165 6 C py + 70 0.170720 8 O px 51 -0.163639 6 C s + 52 0.154561 6 C px 93 -0.154612 11 C px - Vector 38 Occ=2.000000D+00 E=-3.939496D-01 + Vector 38 Occ=2.000000D+00 E=-3.939494D-01 MO Center= 7.2D-01, 4.8D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.242290 5 C px 111 0.243129 13 O px - 21 -0.218379 3 C px 30 0.195704 4 C px - 3 0.187814 1 C px + 39 0.242288 5 C px 111 -0.243127 13 O px + 21 0.218381 3 C px 30 -0.195707 4 C px + 3 -0.187816 1 C px Vector 39 Occ=2.000000D+00 E=-3.828455D-01 MO Center= 6.1D-01, -1.3D+00, -2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.212447 4 C py 4 0.195523 1 C py - 22 -0.182890 3 C py 23 0.172262 3 C pz - 14 0.168545 2 C pz 13 -0.155843 2 C py - 124 0.155848 17 H s + 31 0.212445 4 C py 4 0.195523 1 C py + 22 -0.182889 3 C py 23 0.172263 3 C pz + 14 0.168546 2 C pz 13 -0.155841 2 C py + 124 0.155847 17 H s Vector 40 Occ=2.000000D+00 E=-3.702196D-01 MO Center= 3.0D-01, 2.7D-01, 2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.293529 9 O px 102 0.196574 12 C px - 79 0.186626 9 O px 57 -0.184259 7 C px - 30 -0.172807 4 C px 3 -0.168107 1 C px - 21 0.167752 3 C px 39 -0.159839 5 C px + 75 0.293532 9 O px 102 0.196575 12 C px + 79 0.186628 9 O px 57 -0.184258 7 C px + 30 -0.172806 4 C px 3 -0.168106 1 C px + 21 0.167751 3 C px 39 -0.159838 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638643D-01 + Vector 41 Occ=2.000000D+00 E=-3.638642D-01 MO Center= 6.4D-01, -5.6D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.276080 13 O pz 117 0.189850 13 O pz + 113 0.276079 13 O pz 117 0.189850 13 O pz 5 -0.185500 1 C pz 32 -0.185992 4 C pz - 112 -0.172715 13 O py 49 -0.154815 6 C py - 77 0.152392 9 O pz + 112 -0.172717 13 O py 49 -0.154816 6 C py + 77 0.152390 9 O pz Vector 42 Occ=2.000000D+00 E=-3.235420D-01 MO Center= -2.0D+00, 2.6D-02, -6.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.461879 10 O pz 68 -0.384274 8 O pz + 86 0.461878 10 O pz 68 -0.384274 8 O pz 90 0.360423 10 O pz 72 -0.271839 8 O pz - Vector 43 Occ=2.000000D+00 E=-3.107971D-01 + Vector 43 Occ=2.000000D+00 E=-3.107969D-01 MO Center= 5.3D-01, 9.9D-01, 9.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.485659 13 O px 115 0.361498 13 O px - 75 -0.356914 9 O px 79 -0.257220 9 O px + 111 0.485661 13 O px 115 0.361499 13 O px + 75 -0.356910 9 O px 79 -0.257218 9 O px - Vector 44 Occ=2.000000D+00 E=-2.879708D-01 + Vector 44 Occ=2.000000D+00 E=-2.879710D-01 MO Center= -1.6D+00, -1.1D-01, 3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.417827 8 O py 76 -0.300538 9 O py - 66 -0.275737 8 O px 71 0.276286 8 O py - 51 0.236922 6 C s 85 0.201619 10 O py - 80 -0.193815 9 O py 98 0.194030 11 C py - 89 0.192880 10 O py 52 -0.173080 6 C px + 67 0.417815 8 O py 76 -0.300561 9 O py + 66 -0.275727 8 O px 71 0.276278 8 O py + 51 0.236915 6 C s 85 0.201612 10 O py + 80 -0.193830 9 O py 98 0.194024 11 C py + 89 0.192874 10 O py 52 -0.173076 6 C px - Vector 45 Occ=2.000000D+00 E=-2.852050D-01 + Vector 45 Occ=2.000000D+00 E=-2.852052D-01 MO Center= -2.7D-01, 8.1D-01, 7.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.469344 9 O py 80 0.303435 9 O py - 67 0.260530 8 O py 42 -0.197848 5 C s - 114 0.184633 13 O s 66 -0.177518 8 O px - 71 0.175132 8 O py 51 0.150833 6 C s - 107 0.150023 12 C py + 76 0.469329 9 O py 80 0.303425 9 O py + 67 0.260551 8 O py 42 -0.197842 5 C s + 114 0.184625 13 O s 66 -0.177531 8 O px + 71 0.175146 8 O py 51 0.150844 6 C s + 107 0.150016 12 C py - Vector 46 Occ=2.000000D+00 E=-2.738627D-01 + Vector 46 Occ=2.000000D+00 E=-2.738626D-01 MO Center= 3.8D-01, -1.5D+00, -4.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316352 6 C pz 32 -0.288851 4 C pz - 14 -0.249457 2 C pz 5 0.240693 1 C pz - 54 0.232482 6 C pz 68 -0.219480 8 O pz - 36 -0.205062 4 C pz 18 -0.174622 2 C pz - 72 -0.160822 8 O pz 9 0.156604 1 C pz + 50 -0.316353 6 C pz 32 0.288850 4 C pz + 14 0.249456 2 C pz 5 -0.240693 1 C pz + 54 -0.232482 6 C pz 68 0.219480 8 O pz + 36 0.205061 4 C pz 18 0.174621 2 C pz + 72 0.160822 8 O pz 9 -0.156604 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.622721D-01 + Vector 47 Occ=2.000000D+00 E=-2.622720D-01 MO Center= 7.3D-01, -9.0D-01, -1.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.294174 3 C pz 59 -0.290570 7 C pz - 113 0.243856 13 O pz 14 -0.214858 2 C pz + 23 0.294174 3 C pz 59 -0.290569 7 C pz + 113 0.243856 13 O pz 14 -0.214859 2 C pz 27 0.212379 3 C pz 117 0.200181 13 O pz 5 0.191688 1 C pz 63 -0.174634 7 C pz - 76 0.167741 9 O py 18 -0.163588 2 C pz + 76 0.167740 9 O py 18 -0.163588 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.430953D-02 + Vector 48 Occ=0.000000D+00 E=-6.430952D-02 MO Center= -4.3D-01, -1.1D+00, -2.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.329297 11 C pz 36 0.321967 4 C pz - 54 0.282009 6 C pz 32 0.278011 4 C pz + 54 0.282009 6 C pz 32 0.278010 4 C pz 68 -0.273971 8 O pz 72 -0.263690 8 O pz 9 -0.252858 1 C pz 99 0.246001 11 C pz 59 -0.230659 7 C pz 63 -0.228004 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.850159D-02 + Vector 49 Occ=0.000000D+00 E=-1.850152D-02 MO Center= 8.0D-01, -9.5D-01, 1.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.391421 2 C pz 9 0.386246 1 C pz - 27 -0.362861 3 C pz 63 -0.331791 7 C pz - 59 -0.310840 7 C pz 14 0.297193 2 C pz - 5 0.293210 1 C pz 23 -0.272056 3 C pz - 102 0.220964 12 C px 106 0.202616 12 C px + 18 0.391419 2 C pz 9 0.386244 1 C pz + 27 -0.362858 3 C pz 63 -0.331788 7 C pz + 59 -0.310837 7 C pz 14 0.297191 2 C pz + 5 0.293208 1 C pz 23 -0.272055 3 C pz + 102 0.220971 12 C px 106 0.202622 12 C px - Vector 50 Occ=0.000000D+00 E=-8.070085D-03 + Vector 50 Occ=0.000000D+00 E=-8.070152D-03 MO Center= 6.1D-01, 1.5D+00, 3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.522104 12 C px 106 0.439996 12 C px - 79 -0.370248 9 O px 75 -0.366631 9 O px - 129 0.322387 19 H s 133 -0.311037 21 H s - 15 0.220108 2 C s 61 -0.215691 7 C px - 111 -0.209932 13 O px 51 -0.196674 6 C s + 102 0.522101 12 C px 106 0.439993 12 C px + 79 -0.370245 9 O px 75 -0.366629 9 O px + 129 0.322385 19 H s 133 -0.311034 21 H s + 15 0.220107 2 C s 61 -0.215689 7 C px + 111 -0.209930 13 O px 51 -0.196673 6 C s - Vector 51 Occ=0.000000D+00 E= 3.931114D-02 + Vector 51 Occ=0.000000D+00 E= 3.931119D-02 MO Center= -2.9D-01, -1.2D+00, -2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.453045 4 C pz 95 -0.444252 11 C pz - 99 -0.428210 11 C pz 27 -0.333600 3 C pz - 54 0.316154 6 C pz 18 -0.308313 2 C pz - 32 0.291152 4 C pz 72 0.275537 8 O pz - 50 0.257176 6 C pz 68 0.253032 8 O pz + 99 -0.428210 11 C pz 27 -0.333599 3 C pz + 54 0.316155 6 C pz 18 -0.308312 2 C pz + 32 0.291151 4 C pz 72 0.275537 8 O pz + 50 0.257177 6 C pz 68 0.253032 8 O pz - Vector 52 Occ=0.000000D+00 E= 6.031994D-02 + Vector 52 Occ=0.000000D+00 E= 6.031982D-02 MO Center= -2.6D+00, 9.9D-01, -2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.325736 14 H s 87 -0.828151 10 O s - 96 0.515464 11 C s 88 0.441636 10 O px - 52 0.437553 6 C px 60 -0.389188 7 C s - 42 -0.334145 5 C s 129 0.331369 19 H s - 51 -0.275242 6 C s 84 0.274712 10 O px + 119 1.325735 14 H s 87 -0.828151 10 O s + 96 0.515461 11 C s 88 0.441636 10 O px + 52 0.437551 6 C px 60 -0.389186 7 C s + 42 -0.334152 5 C s 129 0.331374 19 H s + 51 -0.275239 6 C s 84 0.274712 10 O px - Vector 53 Occ=0.000000D+00 E= 8.483904D-02 + Vector 53 Occ=0.000000D+00 E= 8.483909D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.971301 18 H s 123 0.845692 16 H s - 33 -0.803589 4 C s 125 0.737728 17 H s - 24 -0.658774 3 C s 42 0.515549 5 C s - 15 -0.503594 2 C s 121 0.488613 15 H s - 114 0.446592 13 O s 6 -0.437266 1 C s + 127 0.971300 18 H s 123 0.845688 16 H s + 33 -0.803589 4 C s 125 0.737727 17 H s + 24 -0.658776 3 C s 42 0.515558 5 C s + 15 -0.503590 2 C s 121 0.488616 15 H s + 114 0.446596 13 O s 6 -0.437265 1 C s Vector 54 Occ=0.000000D+00 E= 1.094271D-01 MO Center= 6.7D-01, 2.9D+00, -4.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.144161 5 C s 133 -1.176087 21 H s - 131 -0.943313 20 H s 129 -0.845069 19 H s - 105 -0.682161 12 C s 114 0.448332 13 O s - 123 -0.441802 16 H s 119 0.331199 14 H s - 125 -0.332070 17 H s 62 -0.298119 7 C py + 42 2.144156 5 C s 133 -1.176082 21 H s + 131 -0.943316 20 H s 129 -0.845060 19 H s + 105 -0.682161 12 C s 114 0.448331 13 O s + 123 -0.441802 16 H s 119 0.331206 14 H s + 125 -0.332079 17 H s 62 -0.298119 7 C py - Vector 55 Occ=0.000000D+00 E= 1.282463D-01 + Vector 55 Occ=0.000000D+00 E= 1.282461D-01 MO Center= 8.1D-01, 3.7D-02, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.070362 17 H s 24 -0.751807 3 C s - 133 -0.733762 21 H s 45 -0.699389 5 C pz - 129 -0.687970 19 H s 131 0.621139 20 H s - 114 -0.582168 13 O s 26 0.516166 3 C py - 127 0.481937 18 H s 123 -0.457495 16 H s + 125 1.070350 17 H s 24 -0.751795 3 C s + 133 -0.733772 21 H s 45 -0.699393 5 C pz + 129 -0.687985 19 H s 131 0.621130 20 H s + 114 -0.582170 13 O s 26 0.516161 3 C py + 127 0.481936 18 H s 123 -0.457475 16 H s Vector 56 Occ=0.000000D+00 E= 1.403853D-01 MO Center= 9.7D-01, -1.1D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.237077 16 H s 24 0.975844 3 C s - 121 -0.925769 15 H s 15 -0.896202 2 C s - 125 -0.813530 17 H s 129 -0.624019 19 H s - 33 -0.615775 4 C s 127 0.589862 18 H s - 6 0.584331 1 C s 7 -0.572448 1 C px + 123 1.237087 16 H s 24 0.975848 3 C s + 121 -0.925775 15 H s 15 -0.896204 2 C s + 125 -0.813539 17 H s 129 -0.624007 19 H s + 33 -0.615773 4 C s 127 0.589855 18 H s + 6 0.584331 1 C s 7 -0.572450 1 C px Vector 57 Occ=0.000000D+00 E= 1.502326D-01 MO Center= 4.4D-01, -6.8D-01, -2.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.757134 12 C s 131 -0.650431 20 H s - 54 0.516733 6 C pz 127 -0.504778 18 H s - 33 0.497189 4 C s 44 0.485486 5 C py - 9 -0.471140 1 C pz 27 0.412306 3 C pz - 36 -0.384017 4 C pz 121 0.375942 15 H s + 105 0.757140 12 C s 131 -0.650443 20 H s + 54 0.516729 6 C pz 127 -0.504784 18 H s + 33 0.497196 4 C s 44 0.485492 5 C py + 9 -0.471138 1 C pz 27 0.412305 3 C pz + 36 -0.384016 4 C pz 121 0.375952 15 H s Vector 58 Occ=0.000000D+00 E= 1.600291D-01 MO Center= 6.2D-01, 1.3D+00, 9.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.369909 20 H s 6 -0.761869 1 C s - 127 -0.730813 18 H s 121 0.721889 15 H s - 133 -0.700244 21 H s 44 -0.688573 5 C py - 96 0.642710 11 C s 45 -0.638353 5 C pz - 15 -0.532277 2 C s 33 0.498670 4 C s + 131 1.369910 20 H s 6 -0.761853 1 C s + 127 -0.730784 18 H s 121 0.721890 15 H s + 133 -0.700257 21 H s 44 -0.688572 5 C py + 96 0.642706 11 C s 45 -0.638349 5 C pz + 15 -0.532279 2 C s 33 0.498654 4 C s - Vector 59 Occ=0.000000D+00 E= 1.656611D-01 - MO Center= 1.6D+00, 4.8D-03, -3.7D-01, r^2= 1.3D+01 + Vector 59 Occ=0.000000D+00 E= 1.656612D-01 + MO Center= 1.6D+00, 4.9D-03, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.401799 18 H s 129 1.042228 19 H s - 123 -0.999008 16 H s 16 0.931201 2 C px - 34 -0.911563 4 C px 33 -0.901259 4 C s - 43 0.829386 5 C px 6 0.772165 1 C s - 125 -0.734374 17 H s 133 -0.724089 21 H s + 127 1.401800 18 H s 129 1.042247 19 H s + 123 -0.999000 16 H s 16 0.931189 2 C px + 34 -0.911561 4 C px 33 -0.901262 4 C s + 43 0.829398 5 C px 6 0.772181 1 C s + 125 -0.734343 17 H s 133 -0.724099 21 H s Vector 60 Occ=0.000000D+00 E= 1.728174D-01 MO Center= 9.8D-01, 1.7D+00, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.143144 19 H s 133 -1.099222 21 H s - 43 0.985657 5 C px 123 0.970972 16 H s - 127 -0.719691 18 H s 16 -0.681828 2 C px - 125 0.584271 17 H s 34 0.551781 4 C px - 62 0.550463 7 C py 105 0.521985 12 C s + 129 1.143125 19 H s 133 -1.099206 21 H s + 43 0.985638 5 C px 123 0.970992 16 H s + 127 -0.719720 18 H s 16 -0.681847 2 C px + 125 0.584280 17 H s 34 0.551801 4 C px + 62 0.550475 7 C py 105 0.521993 12 C s - Vector 61 Occ=0.000000D+00 E= 1.839032D-01 + Vector 61 Occ=0.000000D+00 E= 1.839029D-01 MO Center= -4.9D-02, -1.6D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.475082 15 H s 125 -1.120627 17 H s - 15 -1.053905 2 C s 60 0.986753 7 C s - 105 0.961244 12 C s 24 0.916024 3 C s - 8 0.807170 1 C py 26 -0.767501 3 C py - 7 0.694213 1 C px 35 0.667430 4 C py + 121 1.475072 15 H s 125 -1.120641 17 H s + 15 -1.053899 2 C s 60 0.986753 7 C s + 105 0.961240 12 C s 24 0.916024 3 C s + 8 0.807171 1 C py 26 -0.767513 3 C py + 7 0.694211 1 C px 35 0.667433 4 C py - Vector 62 Occ=0.000000D+00 E= 2.152251D-01 + Vector 62 Occ=0.000000D+00 E= 2.152246D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.051743 11 C s 6 1.209601 1 C s - 105 1.029512 12 C s 52 0.848687 6 C px - 33 -0.785935 4 C s 121 -0.734170 15 H s - 51 -0.659153 6 C s 89 0.606475 10 O py - 87 -0.559156 10 O s 25 0.505249 3 C px + 96 2.051739 11 C s 6 1.209592 1 C s + 105 1.029501 12 C s 52 0.848684 6 C px + 33 -0.785930 4 C s 121 -0.734175 15 H s + 51 -0.659145 6 C s 89 0.606475 10 O py + 87 -0.559154 10 O s 25 0.505243 3 C px - Vector 63 Occ=0.000000D+00 E= 2.292169D-01 + Vector 63 Occ=0.000000D+00 E= 2.292162D-01 MO Center= 1.6D-01, 1.5D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.043815 12 C s 42 -1.317343 5 C s - 44 1.036677 5 C py 96 -0.874123 11 C s - 24 -0.847825 3 C s 45 -0.775416 5 C pz - 107 0.740422 12 C py 15 0.597249 2 C s - 60 -0.556712 7 C s 116 -0.504005 13 O py + 105 2.043795 12 C s 42 -1.317339 5 C s + 44 1.036671 5 C py 96 -0.874123 11 C s + 24 -0.847819 3 C s 45 -0.775411 5 C pz + 107 0.740422 12 C py 15 0.597247 2 C s + 60 -0.556688 7 C s 116 -0.504003 13 O py - Vector 64 Occ=0.000000D+00 E= 2.398572D-01 + Vector 64 Occ=0.000000D+00 E= 2.398575D-01 MO Center= 1.5D-01, -7.4D-01, -8.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.178542 7 C s 33 -1.081094 4 C s - 51 -1.017969 6 C s 16 0.980174 2 C px - 26 0.956773 3 C py 125 0.834810 17 H s - 17 -0.711108 2 C py 62 -0.677319 7 C py - 98 -0.663447 11 C py 69 -0.602966 8 O s + 60 2.178545 7 C s 33 -1.081096 4 C s + 51 -1.017983 6 C s 16 0.980168 2 C px + 26 0.956778 3 C py 125 0.834811 17 H s + 17 -0.711108 2 C py 62 -0.677318 7 C py + 98 -0.663447 11 C py 69 -0.602975 8 O s - Vector 65 Occ=0.000000D+00 E= 2.691955D-01 + Vector 65 Occ=0.000000D+00 E= 2.691948D-01 MO Center= 4.1D-01, 1.1D+00, 8.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.548217 12 C py 42 -1.427353 5 C s - 44 0.994264 5 C py 53 0.773012 6 C py - 6 0.761496 1 C s 78 0.756700 9 O s - 24 0.690003 3 C s 8 0.648524 1 C py - 108 -0.622855 12 C pz 123 0.615672 16 H s + 107 -1.548224 12 C py 42 1.427353 5 C s + 44 -0.994270 5 C py 53 -0.773000 6 C py + 6 -0.761466 1 C s 78 -0.756687 9 O s + 24 -0.689999 3 C s 8 -0.648523 1 C py + 108 0.622841 12 C pz 123 -0.615665 16 H s - Vector 66 Occ=0.000000D+00 E= 2.803438D-01 + Vector 66 Occ=0.000000D+00 E= 2.803436D-01 MO Center= 1.2D-02, -1.2D+00, 4.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.985535 4 C s 6 -1.463125 1 C s - 25 -1.383097 3 C px 96 1.143298 11 C s - 17 1.012359 2 C py 34 -0.986610 4 C px - 69 -0.877990 8 O s 97 -0.834882 11 C px - 51 0.821459 6 C s 7 -0.640883 1 C px + 33 1.985546 4 C s 6 -1.463151 1 C s + 25 -1.383108 3 C px 96 1.143282 11 C s + 17 1.012366 2 C py 34 -0.986621 4 C px + 69 -0.877997 8 O s 97 -0.834895 11 C px + 51 0.821485 6 C s 7 -0.640882 1 C px Vector 67 Occ=0.000000D+00 E= 3.114276D-01 MO Center= 7.4D-01, -4.9D-01, 2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.374469 3 C s 108 1.468354 12 C pz - 7 -1.356664 1 C px 78 -1.278206 9 O s - 35 1.073050 4 C py 26 1.028986 3 C py - 53 1.006643 6 C py 8 0.964719 1 C py - 17 0.910272 2 C py 15 -0.886813 2 C s + 24 2.374407 3 C s 108 1.468423 12 C pz + 7 -1.356618 1 C px 78 -1.278261 9 O s + 35 1.072967 4 C py 26 1.028959 3 C py + 53 1.006679 6 C py 8 0.964762 1 C py + 17 0.910225 2 C py 15 -0.886691 2 C s - Vector 68 Occ=0.000000D+00 E= 3.183702D-01 + Vector 68 Occ=0.000000D+00 E= 3.183701D-01 MO Center= 5.2D-01, -1.1D+00, -1.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.430904 2 C s 35 -1.435463 4 C py - 97 -1.297015 11 C px 6 1.282241 1 C s - 8 1.137811 1 C py 16 -1.053414 2 C px - 52 -1.022027 6 C px 53 1.010894 6 C py - 61 -1.015269 7 C px 51 -0.996337 6 C s + 15 2.430955 2 C s 35 -1.435525 4 C py + 97 -1.296994 11 C px 6 1.282249 1 C s + 8 1.137746 1 C py 16 -1.053405 2 C px + 52 -1.022027 6 C px 53 1.010835 6 C py + 61 -1.015271 7 C px 51 -0.996295 6 C s - Vector 69 Occ=0.000000D+00 E= 3.372094D-01 + Vector 69 Occ=0.000000D+00 E= 3.372087D-01 MO Center= 4.4D-01, 4.2D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.114310 7 C s 108 1.969159 12 C pz - 53 -1.464690 6 C py 8 -1.434597 1 C py - 51 1.371343 6 C s 78 -1.322471 9 O s - 24 -1.102074 3 C s 6 -0.958120 1 C s - 116 0.933484 13 O py 17 -0.838558 2 C py + 60 2.114312 7 C s 108 1.969132 12 C pz + 53 -1.464712 6 C py 8 -1.434623 1 C py + 51 1.371340 6 C s 78 -1.322456 9 O s + 24 -1.102102 3 C s 6 -0.958107 1 C s + 116 0.933476 13 O py 17 -0.838558 2 C py - Vector 70 Occ=0.000000D+00 E= 3.594125D-01 + Vector 70 Occ=0.000000D+00 E= 3.594123D-01 MO Center= -3.3D-01, -7.0D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.927434 6 C s 97 -1.903634 11 C px - 33 -1.661983 4 C s 52 -1.490483 6 C px - 17 -1.434384 2 C py 96 -1.425987 11 C s - 61 1.130807 7 C px 60 0.743339 7 C s - 98 0.713671 11 C py 53 0.705208 6 C py + 51 2.927408 6 C s 97 -1.903618 11 C px + 33 -1.661996 4 C s 52 -1.490503 6 C px + 17 -1.434397 2 C py 96 -1.426013 11 C s + 61 1.130795 7 C px 60 0.743378 7 C s + 98 0.713688 11 C py 53 0.705200 6 C py - Vector 71 Occ=0.000000D+00 E= 3.910454D-01 + Vector 71 Occ=0.000000D+00 E= 3.910455D-01 MO Center= 1.0D-01, -1.2D+00, -3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.289468 1 C s 60 -2.196006 7 C s - 51 2.056664 6 C s 25 2.008560 3 C px - 98 -1.388255 11 C py 69 -1.328605 8 O s - 35 1.239781 4 C py 61 1.221691 7 C px - 52 1.177275 6 C px 53 1.157874 6 C py + 6 2.289463 1 C s 60 -2.196023 7 C s + 51 2.056693 6 C s 25 2.008560 3 C px + 98 -1.388245 11 C py 69 -1.328611 8 O s + 35 1.239784 4 C py 61 1.221700 7 C px + 52 1.177267 6 C px 53 1.157888 6 C py - Vector 72 Occ=0.000000D+00 E= 4.922635D-01 + Vector 72 Occ=0.000000D+00 E= 4.922638D-01 MO Center= 2.3D-01, -1.2D+00, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.384781 1 C s 15 -2.261179 2 C s - 53 2.146319 6 C py 24 -1.947948 3 C s - 33 1.942840 4 C s 8 1.603483 1 C py - 16 1.610172 2 C px 62 -1.597245 7 C py - 34 -1.562590 4 C px 26 -1.450493 3 C py + 6 2.384725 1 C s 15 -2.261138 2 C s + 53 2.146247 6 C py 24 -1.947913 3 C s + 33 1.942810 4 C s 8 1.603421 1 C py + 16 1.610129 2 C px 62 -1.597224 7 C py + 34 -1.562546 4 C px 26 -1.450461 3 C py - Vector 73 Occ=0.000000D+00 E= 4.975266D-01 + Vector 73 Occ=0.000000D+00 E= 4.975272D-01 MO Center= 9.9D-02, -2.3D-01, 2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.292947 6 C py 61 1.987777 7 C px - 6 1.895622 1 C s 15 -1.785793 2 C s - 8 1.744166 1 C py 34 -1.593194 4 C px - 24 -1.561134 3 C s 16 1.541726 2 C px - 33 1.402904 4 C s 26 -1.247572 3 C py + 53 2.293042 6 C py 61 1.987817 7 C px + 6 1.895763 1 C s 15 -1.785935 2 C s + 8 1.744231 1 C py 34 -1.593283 4 C px + 24 -1.561263 3 C s 16 1.541812 2 C px + 33 1.403031 4 C s 26 -1.247665 3 C py - Vector 74 Occ=0.000000D+00 E= 5.076834D-01 + Vector 74 Occ=0.000000D+00 E= 5.076839D-01 MO Center= 4.3D-01, 2.1D-01, 1.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.655297 1 C s 15 -1.496411 2 C s - 33 1.473579 4 C s 24 -1.375087 3 C s - 52 -1.242787 6 C px 60 1.153489 7 C s - 26 -1.063293 3 C py 62 -1.041702 7 C py - 7 1.017686 1 C px 51 -0.854183 6 C s + 6 1.655209 1 C s 15 -1.496336 2 C s + 33 1.473525 4 C s 24 -1.375025 3 C s + 52 -1.242797 6 C px 60 1.153466 7 C s + 26 -1.063241 3 C py 62 -1.041669 7 C py + 7 1.017700 1 C px 51 -0.854153 6 C s ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=262668288 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262668288 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -5454,13 +5463,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03840942 y = -0.02900495 z = 0.07479950 + x = -0.03840829 y = -0.02900461 z = 0.07479963 moments of inertia (a.u.) ------------------ - 2476.614728127034 14.716568144850 30.932621941775 - 14.716568144850 1627.794574722528 -42.296613960938 - 30.932621941775 -42.296613960938 3704.825906560796 + 2476.615240894265 14.721567939847 30.933788320720 + 14.721567939847 1627.790784975751 -42.296625517397 + 30.933788320720 -42.296625517397 3704.821576515322 Multipole analysis of the density --------------------------------- @@ -5469,23 +5478,23 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.665713 0.144527 0.144527 0.376659 - 1 0 1 0 0.248928 0.104732 0.104732 0.039464 - 1 0 0 1 -0.779216 -3.063436 -3.063436 5.347655 + 1 1 0 0 0.665715 0.144480 0.144480 0.376754 + 1 0 1 0 0.248935 0.104720 0.104720 0.039495 + 1 0 0 1 -0.779212 -3.063439 -3.063439 5.347666 - 2 2 0 0 -51.742238 -409.956746 -409.956746 768.171255 - 2 1 1 0 -6.596305 6.473346 6.473346 -19.542997 - 2 1 0 1 -0.244191 9.708911 9.708911 -19.662014 - 2 0 2 0 -44.989756 -660.068485 -660.068485 1275.147214 - 2 0 1 1 -2.991214 -5.895296 -5.895296 8.799379 - 2 0 0 2 -60.375970 -82.723635 -82.723635 105.071301 + 2 2 0 0 -51.742300 -409.955600 -409.955600 768.168900 + 2 1 1 0 -6.596313 6.474703 6.474703 -19.545719 + 2 1 0 1 -0.244165 9.709215 9.709215 -19.662594 + 2 0 2 0 -44.989674 -660.068482 -660.068482 1275.147290 + 2 0 1 1 -2.991196 -5.895289 -5.895289 8.799382 + 2 0 0 2 -60.375968 -82.723769 -82.723769 105.071570 Parallel integral file used 501 records with 0 large values Line search: step= 1.00 grad=-3.0D-04 hess= 8.9D-05 energy= -648.495268 mode=downhill - new step= 1.70 predicted energy= -648.495312 + new step= 1.71 predicted energy= -648.495312 -------- Step 3 @@ -5499,27 +5508,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33904737 -2.32661186 0.18222017 - 2 C 6.0000 1.95552231 -0.83708719 -0.35102335 - 3 C 6.0000 0.90187579 -2.95671800 0.16115845 - 4 C 6.0000 2.05531994 -2.20895983 -0.10785223 - 5 C 6.0000 0.50795971 3.48665796 -0.28565232 - 6 C 6.0000 -0.46671084 -0.94304272 -0.06044324 - 7 C 6.0000 0.70938055 -0.21169503 -0.32708654 - 8 O 8.0000 -2.84174733 -1.09576798 0.26607900 - 9 O 8.0000 0.58380547 1.86424520 1.54245580 - 10 O 8.0000 -1.97434302 0.93987026 -0.26267701 - 11 C 6.0000 -1.84346669 -0.40880803 -0.00070843 - 12 C 6.0000 0.58951720 2.13378474 0.34691450 - 13 O 8.0000 0.68251024 1.15550912 -0.65494652 - 14 H 1.0000 -2.92370563 1.18139835 -0.18816725 - 15 H 1.0000 -1.24899506 -2.87736073 0.38994899 - 16 H 1.0000 2.82872742 -0.23479755 -0.56955675 - 17 H 1.0000 0.97177681 -4.02111250 0.35440484 - 18 H 1.0000 3.02818855 -2.68824147 -0.12834128 - 19 H 1.0000 -0.35551263 3.51744301 -0.95617618 - 20 H 1.0000 0.41571877 4.24849316 0.48872154 - 21 H 1.0000 1.39883389 3.67702996 -0.89218795 + 1 C 6.0000 -0.33904573 -2.32661337 0.18221668 + 2 C 6.0000 1.95552727 -0.83709435 -0.35102044 + 3 C 6.0000 0.90187547 -2.95672291 0.16115360 + 4 C 6.0000 2.05532070 -2.20896694 -0.10785343 + 5 C 6.0000 0.50794436 3.48665563 -0.28565505 + 6 C 6.0000 -0.46670390 -0.94304077 -0.06044299 + 7 C 6.0000 0.70938905 -0.21169595 -0.32708575 + 8 O 8.0000 -2.84174331 -1.09575388 0.26608039 + 9 O 8.0000 0.58377358 1.86424393 1.54245470 + 10 O 8.0000 -1.97431206 0.93988401 -0.26266061 + 11 C 6.0000 -1.84345516 -0.40879866 -0.00070274 + 12 C 6.0000 0.58950244 2.13378271 0.34691292 + 13 O 8.0000 0.68251871 1.15550541 -0.65494862 + 14 H 1.0000 -2.92367317 1.18142368 -0.18814801 + 15 H 1.0000 -1.24899784 -2.87735778 0.38994407 + 16 H 1.0000 2.82873289 -0.23480578 -0.56955234 + 17 H 1.0000 0.97177333 -4.02111833 0.35439678 + 18 H 1.0000 3.02818758 -2.68825125 -0.12834303 + 19 H 1.0000 -0.35551632 3.51742840 -0.95619417 + 20 H 1.0000 0.41568568 4.24849541 0.48871244 + 21 H 1.0000 1.39882452 3.67702968 -0.89218017 Atomic Mass ----------- @@ -5529,13 +5538,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 776.1581987311 + Effective nuclear repulsion energy (a.u.) 776.1590389855 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2625560042 0.1489583292 5.6145613744 + 0.2627457963 0.1491222154 5.6147147639 NWChem DFT Module @@ -5616,21 +5625,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 429.8 - Time prior to 1st pass: 429.8 + Time after variat. SCF: 398.5 + Time prior to 1st pass: 398.5 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12911 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.938D+06 #integrals = 2.187D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66317 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -5639,22 +5648,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4947585828 -1.42D+03 4.75D-04 2.03D-03 448.3 - d= 0,ls=0.0,diis 2 -648.4953051963 -5.47D-04 1.08D-04 4.61D-05 454.7 - d= 0,ls=0.0,diis 3 -648.4952989825 6.21D-06 6.39D-05 1.47D-04 461.2 - d= 0,ls=0.0,diis 4 -648.4953134487 -1.45D-05 1.30D-05 3.26D-06 467.7 - d= 0,ls=0.0,diis 5 -648.4953136193 -1.71D-07 6.43D-06 1.63D-06 474.1 + d= 0,ls=0.0,diis 1 -648.4947578670 -1.42D+03 4.75D-04 2.03D-03 416.9 + d= 0,ls=0.0,diis 2 -648.4953052663 -5.47D-04 1.08D-04 4.62D-05 422.5 + d= 0,ls=0.0,diis 3 -648.4952990250 6.24D-06 6.40D-05 1.47D-04 428.2 + d= 0,ls=0.0,diis 4 -648.4953135340 -1.45D-05 1.30D-05 3.26D-06 433.9 + d= 0,ls=0.0,diis 5 -648.4953137048 -1.71D-07 6.43D-06 1.63D-06 439.6 - Total DFT energy = -648.495313619303 - One electron energy = -2423.642791504250 - Coulomb energy = 1085.112373854212 - Exchange-Corr. energy = -86.123094700316 - Nuclear repulsion energy = 776.158198731052 + Total DFT energy = -648.495313704772 + One electron energy = -2423.644482293880 + Coulomb energy = 1085.113222050591 + Exchange-Corr. energy = -86.123092446998 + Nuclear repulsion energy = 776.159038985514 - Numeric. integr. density = 94.000020443066 + Numeric. integr. density = 94.000020439106 - Total iterative time = 44.4s + Total iterative time = 41.1s @@ -5667,558 +5676,558 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 37 0.995338 5 C s - Vector 14 Occ=2.000000D+00 E=-1.122535D+00 + Vector 14 Occ=2.000000D+00 E=-1.122534D+00 MO Center= -1.3D+00, 5.3D-01, -2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.305290 10 O s 83 0.285859 10 O s - 114 0.222463 13 O s 92 0.200554 11 C s - 65 0.189993 8 O s 110 0.186307 13 O s - 69 0.176185 8 O s + 87 0.305287 10 O s 83 0.285856 10 O s + 114 0.222474 13 O s 92 0.200549 11 C s + 65 0.189985 8 O s 110 0.186317 13 O s + 69 0.176178 8 O s - Vector 15 Occ=2.000000D+00 E=-1.114914D+00 + Vector 15 Occ=2.000000D+00 E=-1.114913D+00 MO Center= -2.5D-01, 1.0D+00, 1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.307812 13 O s 110 0.275838 13 O s - 74 0.202493 9 O s 87 -0.201344 10 O s - 78 0.196675 9 O s 101 0.195019 12 C s - 83 -0.185016 10 O s + 114 0.307805 13 O s 110 0.275831 13 O s + 74 0.202490 9 O s 87 -0.201356 10 O s + 78 0.196671 9 O s 101 0.195015 12 C s + 83 -0.185027 10 O s Vector 16 Occ=2.000000D+00 E=-1.040532D+00 MO Center= 6.0D-01, 1.6D+00, 5.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.353219 9 O s 78 0.349158 9 O s - 114 -0.347804 13 O s 110 -0.275312 13 O s - 104 0.219408 12 C pz 73 -0.159900 9 O s + 74 0.353219 9 O s 78 0.349159 9 O s + 114 -0.347805 13 O s 110 -0.275312 13 O s + 104 0.219407 12 C pz 73 -0.159900 9 O s - Vector 17 Occ=2.000000D+00 E=-1.029366D+00 + Vector 17 Occ=2.000000D+00 E=-1.029365D+00 MO Center= -2.4D+00, -2.6D-01, 3.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376892 8 O s 65 0.350834 8 O s - 87 -0.351473 10 O s 83 -0.297129 10 O s - 94 -0.187391 11 C py 64 -0.160727 8 O s + 69 0.376895 8 O s 65 0.350837 8 O s + 87 -0.351469 10 O s 83 -0.297125 10 O s + 94 -0.187389 11 C py 64 -0.160729 8 O s - Vector 18 Occ=2.000000D+00 E=-8.823095D-01 + Vector 18 Occ=2.000000D+00 E=-8.823092D-01 MO Center= 6.6D-01, -1.4D+00, -8.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.200691 6 C s 2 0.179249 1 C s + 47 0.200690 6 C s 2 0.179248 1 C s 56 0.172806 7 C s 11 0.169867 2 C s - 20 0.167152 3 C s 29 0.167909 4 C s + 20 0.167152 3 C s 29 0.167910 4 C s - Vector 19 Occ=2.000000D+00 E=-7.925207D-01 + Vector 19 Occ=2.000000D+00 E=-7.925208D-01 MO Center= 5.9D-01, -6.6D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.221892 4 C s 47 -0.212719 6 C s - 20 0.170895 3 C s 33 0.158436 4 C s + 29 0.221890 4 C s 47 -0.212717 6 C s + 20 0.170896 3 C s 33 0.158435 4 C s - Vector 20 Occ=2.000000D+00 E=-7.864953D-01 + Vector 20 Occ=2.000000D+00 E=-7.864950D-01 MO Center= 5.1D-01, 3.3D-02, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.196775 1 C s 11 -0.196251 2 C s - 38 0.175093 5 C s 42 0.156349 5 C s + 2 0.196775 1 C s 11 -0.196252 2 C s + 38 0.175092 5 C s 42 0.156349 5 C s - Vector 21 Occ=2.000000D+00 E=-7.515991D-01 + Vector 21 Occ=2.000000D+00 E=-7.515992D-01 MO Center= 6.6D-01, 7.3D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.259467 5 C s 42 0.237751 5 C s - 20 -0.187270 3 C s 11 0.156160 2 C s + 38 0.259466 5 C s 42 0.237750 5 C s + 20 -0.187270 3 C s 11 0.156161 2 C s - Vector 22 Occ=2.000000D+00 E=-6.831286D-01 + Vector 22 Occ=2.000000D+00 E=-6.831287D-01 MO Center= -2.4D-01, -5.8D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.209212 11 C s 29 0.192595 4 C s - 96 0.173701 11 C s 84 0.170307 10 O px - 85 -0.158981 10 O py + 92 0.209211 11 C s 29 0.192595 4 C s + 96 0.173700 11 C s 84 0.170304 10 O px + 85 -0.158983 10 O py - Vector 23 Occ=2.000000D+00 E=-6.487808D-01 + Vector 23 Occ=2.000000D+00 E=-6.487805D-01 MO Center= 5.4D-01, -1.4D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.260861 13 O py 20 -0.171058 3 C s + 112 0.260862 13 O py 20 -0.171057 3 C s - Vector 24 Occ=2.000000D+00 E=-6.129506D-01 + Vector 24 Occ=2.000000D+00 E=-6.129503D-01 MO Center= 5.5D-02, -7.1D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215848 7 C px 85 -0.183816 10 O py - 48 -0.165883 6 C px + 57 0.215849 7 C px 85 -0.183818 10 O py + 48 -0.165884 6 C px - Vector 25 Occ=2.000000D+00 E=-5.918616D-01 + Vector 25 Occ=2.000000D+00 E=-5.918613D-01 MO Center= 1.2D-01, -3.1D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.194194 13 O py 58 -0.185291 7 C py - 85 -0.181363 10 O py 94 0.169741 11 C py - 48 0.153242 6 C px + 112 -0.194193 13 O py 58 0.185291 7 C py + 85 0.181364 10 O py 94 -0.169742 11 C py + 48 -0.153241 6 C px - Vector 26 Occ=2.000000D+00 E=-5.330465D-01 + Vector 26 Occ=2.000000D+00 E=-5.330463D-01 MO Center= 1.1D-01, -1.1D+00, -1.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.195768 11 C py 22 0.189743 3 C py - 13 -0.187087 2 C py 85 -0.182930 10 O py - 124 -0.159157 17 H s 48 0.154117 6 C px - 6 0.153281 1 C s + 94 -0.195769 11 C py 22 -0.189744 3 C py + 13 0.187088 2 C py 85 0.182932 10 O py + 124 0.159157 17 H s 48 -0.154116 6 C px + 6 -0.153279 1 C s - Vector 27 Occ=2.000000D+00 E=-5.090272D-01 + Vector 27 Occ=2.000000D+00 E=-5.090274D-01 MO Center= 3.3D-01, -7.5D-01, -1.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.203762 8 O s 30 0.197612 4 C px - 57 -0.193284 7 C px 4 -0.164182 1 C py - 111 -0.164513 13 O px 12 0.161482 2 C px + 69 0.203766 8 O s 30 0.197610 4 C px + 57 -0.193282 7 C px 4 -0.164181 1 C py + 111 -0.164514 13 O px 12 0.161481 2 C px - Vector 28 Occ=2.000000D+00 E=-4.989811D-01 + Vector 28 Occ=2.000000D+00 E=-4.989812D-01 MO Center= 5.2D-01, 2.1D+00, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.289661 12 C py 41 0.217451 5 C pz - 76 0.208537 9 O py 40 -0.196279 5 C py - 105 0.170538 12 C s 101 0.164474 12 C s - 78 -0.162210 9 O s + 103 0.289660 12 C py 41 0.217451 5 C pz + 76 0.208537 9 O py 40 -0.196278 5 C py + 105 0.170539 12 C s 101 0.164476 12 C s + 78 -0.162212 9 O s - Vector 29 Occ=2.000000D+00 E=-4.859926D-01 + Vector 29 Occ=2.000000D+00 E=-4.859927D-01 MO Center= 5.3D-01, -2.7D-01, -4.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.197453 4 C px 126 0.160923 18 H s - 113 0.158788 13 O pz 31 -0.157223 4 C py - 85 -0.156332 10 O py + 30 0.197455 4 C px 126 0.160923 18 H s + 113 0.158789 13 O pz 31 -0.157218 4 C py + 85 -0.156334 10 O py - Vector 30 Occ=2.000000D+00 E=-4.736082D-01 + Vector 30 Occ=2.000000D+00 E=-4.736081D-01 MO Center= 4.4D-01, 7.2D-01, 2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.285822 9 O s 77 0.246754 9 O pz - 113 -0.217749 13 O pz 51 0.164946 6 C s + 78 0.285820 9 O s 77 0.246753 9 O pz + 113 -0.217749 13 O pz 51 0.164948 6 C s - Vector 31 Occ=2.000000D+00 E=-4.709689D-01 + Vector 31 Occ=2.000000D+00 E=-4.709688D-01 MO Center= -1.2D+00, -6.4D-01, 4.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.273400 8 O s 84 0.251693 10 O px - 67 -0.210941 8 O py 87 0.211825 10 O s - 66 -0.197487 8 O px 65 0.162512 8 O s - 92 -0.157446 11 C s 57 0.150647 7 C px + 69 0.273388 8 O s 84 0.251688 10 O px + 67 -0.210929 8 O py 87 0.211821 10 O s + 66 -0.197485 8 O px 65 0.162507 8 O s + 92 -0.157443 11 C s 57 0.150649 7 C px - Vector 32 Occ=2.000000D+00 E=-4.605490D-01 + Vector 32 Occ=2.000000D+00 E=-4.605487D-01 MO Center= 8.6D-02, 1.1D+00, 1.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.252512 5 C px 102 0.221510 12 C px - 75 0.167705 9 O px 69 0.159330 8 O s + 39 0.252510 5 C px 102 0.221508 12 C px + 75 0.167706 9 O px 69 0.159338 8 O s - Vector 33 Occ=2.000000D+00 E=-4.535880D-01 + Vector 33 Occ=2.000000D+00 E=-4.535875D-01 MO Center= -1.4D+00, -5.2D-02, 2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.310903 11 C pz 86 0.286528 10 O pz - 68 0.260050 8 O pz 90 0.181591 10 O pz - 99 0.171722 11 C pz + 95 0.310898 11 C pz 86 0.286527 10 O pz + 68 0.260046 8 O pz 90 0.181591 10 O pz + 99 0.171721 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.503650D-01 + Vector 34 Occ=2.000000D+00 E=-4.503646D-01 MO Center= 5.7D-01, -9.0D-01, -3.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.236234 1 C py 12 0.220348 2 C px - 13 0.198627 2 C py 122 0.192738 16 H s + 4 0.236233 1 C py 12 0.220349 2 C px + 13 0.198627 2 C py 122 0.192739 16 H s 49 -0.169190 6 C py 120 -0.167626 15 H s - 3 0.166632 1 C px 123 0.150077 16 H s + 3 0.166633 1 C px 123 0.150077 16 H s - Vector 35 Occ=2.000000D+00 E=-4.186333D-01 + Vector 35 Occ=2.000000D+00 E=-4.186339D-01 MO Center= 5.0D-01, 2.8D+00, 3.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.339304 5 C pz 130 0.262193 20 H s - 40 0.213445 5 C py 131 0.213000 20 H s + 41 0.339302 5 C pz 130 0.262193 20 H s + 40 0.213448 5 C py 131 0.213001 20 H s - Vector 36 Occ=2.000000D+00 E=-4.091916D-01 + Vector 36 Occ=2.000000D+00 E=-4.091917D-01 MO Center= 5.1D-01, 6.0D-03, 2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.275409 9 O pz 104 -0.202450 12 C pz - 113 0.192957 13 O pz 22 0.188978 3 C py - 81 0.153331 9 O pz + 77 0.275413 9 O pz 104 -0.202452 12 C pz + 113 0.192960 13 O pz 22 0.188975 3 C py + 81 0.153333 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.032857D-01 + Vector 37 Occ=2.000000D+00 E=-4.032860D-01 MO Center= -1.2D+00, 2.5D-01, -1.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.282538 8 O px 84 0.283926 10 O px - 85 0.190830 10 O py 87 0.182396 10 O s - 97 0.182406 11 C px 53 -0.179844 6 C py - 70 0.170922 8 O px 51 -0.162785 6 C s - 52 0.155001 6 C px 93 -0.154171 11 C px + 66 0.282539 8 O px 84 0.283927 10 O px + 85 0.190825 10 O py 87 0.182393 10 O s + 97 0.182403 11 C px 53 -0.179842 6 C py + 70 0.170923 8 O px 51 -0.162788 6 C s + 52 0.154996 6 C px 93 -0.154175 11 C px - Vector 38 Occ=2.000000D+00 E=-3.937618D-01 + Vector 38 Occ=2.000000D+00 E=-3.937615D-01 MO Center= 7.2D-01, 4.7D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.244589 13 O px 39 -0.242295 5 C px - 21 -0.219032 3 C px 30 0.196823 4 C px - 3 0.188395 1 C px + 111 -0.244587 13 O px 39 0.242288 5 C px + 21 0.219037 3 C px 30 -0.196831 4 C px + 3 -0.188400 1 C px - Vector 39 Occ=2.000000D+00 E=-3.826514D-01 + Vector 39 Occ=2.000000D+00 E=-3.826512D-01 MO Center= 6.0D-01, -1.3D+00, -2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.212644 4 C py 4 0.197209 1 C py - 22 -0.185601 3 C py 23 0.170781 3 C pz - 14 0.166952 2 C pz 13 -0.157626 2 C py - 124 0.157279 17 H s + 31 0.212643 4 C py 4 0.197211 1 C py + 22 -0.185603 3 C py 23 0.170780 3 C pz + 14 0.166951 2 C pz 13 -0.157625 2 C py + 124 0.157280 17 H s - Vector 40 Occ=2.000000D+00 E=-3.699481D-01 + Vector 40 Occ=2.000000D+00 E=-3.699476D-01 MO Center= 2.9D-01, 3.1D-01, 2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.295094 9 O px 102 0.197669 12 C px - 79 0.187397 9 O px 57 -0.182955 7 C px - 30 -0.170422 4 C px 3 -0.165671 1 C px - 21 0.163811 3 C px 39 -0.162319 5 C px + 75 0.295099 9 O px 102 0.197672 12 C px + 79 0.187400 9 O px 57 -0.182952 7 C px + 30 -0.170417 4 C px 3 -0.165666 1 C px + 21 0.163806 3 C px 39 -0.162321 5 C px - Vector 41 Occ=2.000000D+00 E=-3.641249D-01 + Vector 41 Occ=2.000000D+00 E=-3.641251D-01 MO Center= 6.3D-01, -5.9D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.274731 13 O pz 117 0.189266 13 O pz + 113 0.274729 13 O pz 117 0.189265 13 O pz 5 -0.185340 1 C pz 32 -0.186115 4 C pz - 112 -0.169987 13 O py 49 -0.155898 6 C py - 77 0.151518 9 O pz + 112 -0.169984 13 O py 49 -0.155900 6 C py + 77 0.151516 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.236431D-01 + Vector 42 Occ=2.000000D+00 E=-3.236433D-01 MO Center= -2.0D+00, 3.3D-02, -4.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.457916 10 O pz 68 -0.383834 8 O pz - 90 0.357759 10 O pz 72 -0.271483 8 O pz + 86 0.457910 10 O pz 68 -0.383834 8 O pz + 90 0.357754 10 O pz 72 -0.271483 8 O pz - Vector 43 Occ=2.000000D+00 E=-3.113535D-01 + Vector 43 Occ=2.000000D+00 E=-3.113534D-01 MO Center= 5.0D-01, 9.7D-01, 1.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.479820 13 O px 115 0.357244 13 O px - 75 -0.355115 9 O px 79 -0.255388 9 O px + 111 0.479815 13 O px 115 0.357239 13 O px + 75 -0.355111 9 O px 79 -0.255384 9 O px - Vector 44 Occ=2.000000D+00 E=-2.880470D-01 + Vector 44 Occ=2.000000D+00 E=-2.880471D-01 MO Center= -1.5D+00, -3.0D-02, 4.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.407172 8 O py 76 -0.318614 9 O py - 66 -0.270584 8 O px 71 0.269069 8 O py - 51 0.230874 6 C s 80 -0.205501 9 O py - 85 0.196265 10 O py 98 0.190160 11 C py - 89 0.187992 10 O py 52 -0.170575 6 C px + 67 0.407168 8 O py 76 -0.318625 9 O py + 66 -0.270578 8 O px 71 0.269066 8 O py + 51 0.230872 6 C s 80 -0.205508 9 O py + 85 0.196260 10 O py 98 0.190157 11 C py + 89 0.187987 10 O py 52 -0.170571 6 C px Vector 45 Occ=2.000000D+00 E=-2.852768D-01 MO Center= -3.9D-01, 7.3D-01, 7.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.457907 9 O py 80 0.296069 9 O py - 67 0.276124 8 O py 42 -0.193904 5 C s - 66 -0.189208 8 O px 71 0.185434 8 O py - 114 0.179560 13 O s 51 0.158498 6 C s + 76 0.457898 9 O py 80 0.296063 9 O py + 67 0.276135 8 O py 42 -0.193900 5 C s + 66 -0.189214 8 O px 71 0.185442 8 O py + 114 0.179556 13 O s 51 0.158503 6 C s - Vector 46 Occ=2.000000D+00 E=-2.736882D-01 + Vector 46 Occ=2.000000D+00 E=-2.736878D-01 MO Center= 3.8D-01, -1.5D+00, -4.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317155 6 C pz 32 -0.289279 4 C pz - 14 -0.248361 2 C pz 5 0.239945 1 C pz - 54 0.233481 6 C pz 68 -0.221205 8 O pz - 36 -0.205429 4 C pz 18 -0.173828 2 C pz - 72 -0.162114 8 O pz 9 0.156090 1 C pz + 50 -0.317155 6 C pz 32 0.289279 4 C pz + 14 0.248360 2 C pz 5 -0.239945 1 C pz + 54 -0.233481 6 C pz 68 0.221206 8 O pz + 36 0.205429 4 C pz 18 0.173827 2 C pz + 72 0.162115 8 O pz 9 -0.156090 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.620849D-01 + Vector 47 Occ=2.000000D+00 E=-2.620847D-01 MO Center= 7.3D-01, -9.0D-01, -1.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.294291 3 C pz 59 -0.290366 7 C pz - 113 0.243607 13 O pz 14 -0.216438 2 C pz - 27 0.212476 3 C pz 117 0.200284 13 O pz - 5 0.192688 1 C pz 63 -0.175107 7 C pz - 76 0.167608 9 O py 18 -0.164471 2 C pz + 23 0.294291 3 C pz 59 -0.290364 7 C pz + 113 0.243607 13 O pz 14 -0.216439 2 C pz + 27 0.212475 3 C pz 117 0.200284 13 O pz + 5 0.192688 1 C pz 63 -0.175106 7 C pz + 76 0.167608 9 O py 18 -0.164472 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.454670D-02 + Vector 48 Occ=0.000000D+00 E=-6.454688D-02 MO Center= -4.3D-01, -1.1D+00, -2.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.330707 11 C pz 36 0.321664 4 C pz - 54 0.281847 6 C pz 32 0.277932 4 C pz - 68 -0.274808 8 O pz 72 -0.264352 8 O pz - 9 -0.251972 1 C pz 99 0.246481 11 C pz - 59 -0.231303 7 C pz 63 -0.228467 7 C pz + 95 0.330708 11 C pz 36 0.321663 4 C pz + 54 0.281846 6 C pz 32 0.277931 4 C pz + 68 -0.274809 8 O pz 72 -0.264352 8 O pz + 9 -0.251972 1 C pz 99 0.246482 11 C pz + 59 -0.231302 7 C pz 63 -0.228467 7 C pz Vector 49 Occ=0.000000D+00 E=-1.861958D-02 MO Center= 8.0D-01, -8.8D-01, 2.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.389663 2 C pz 9 0.383344 1 C pz - 27 -0.358058 3 C pz 63 -0.327120 7 C pz - 59 -0.306648 7 C pz 14 0.295390 2 C pz - 5 0.290952 1 C pz 23 -0.268492 3 C pz - 102 0.234769 12 C px 106 0.214092 12 C px + 18 0.389659 2 C pz 9 0.383339 1 C pz + 27 -0.358053 3 C pz 63 -0.327113 7 C pz + 59 -0.306642 7 C pz 14 0.295387 2 C pz + 5 0.290949 1 C pz 23 -0.268487 3 C pz + 102 0.234788 12 C px 106 0.214107 12 C px - Vector 50 Occ=0.000000D+00 E=-7.842407D-03 + Vector 50 Occ=0.000000D+00 E=-7.842227D-03 MO Center= 6.0D-01, 1.5D+00, 3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.516051 12 C px 106 0.434796 12 C px - 79 -0.365902 9 O px 75 -0.362131 9 O px - 129 0.320689 19 H s 133 -0.307441 21 H s - 15 0.220095 2 C s 61 -0.213991 7 C px - 111 -0.207856 13 O px 51 -0.194051 6 C s + 102 0.516043 12 C px 106 0.434789 12 C px + 79 -0.365895 9 O px 75 -0.362124 9 O px + 129 0.320687 19 H s 133 -0.307434 21 H s + 15 0.220095 2 C s 61 -0.213988 7 C px + 111 -0.207853 13 O px 51 -0.194048 6 C s - Vector 51 Occ=0.000000D+00 E= 3.928761D-02 + Vector 51 Occ=0.000000D+00 E= 3.928772D-02 MO Center= -2.8D-01, -1.2D+00, -2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.453999 4 C pz 95 -0.445521 11 C pz - 99 -0.429020 11 C pz 27 -0.334537 3 C pz - 54 0.316911 6 C pz 18 -0.307653 2 C pz + 36 0.453999 4 C pz 95 -0.445522 11 C pz + 99 -0.429021 11 C pz 27 -0.334537 3 C pz + 54 0.316913 6 C pz 18 -0.307653 2 C pz 32 0.291561 4 C pz 72 0.275392 8 O pz - 50 0.258338 6 C pz 68 0.253071 8 O pz + 50 0.258340 6 C pz 68 0.253071 8 O pz - Vector 52 Occ=0.000000D+00 E= 6.004697D-02 + Vector 52 Occ=0.000000D+00 E= 6.004638D-02 MO Center= -2.6D+00, 1.0D+00, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.328443 14 H s 87 -0.827512 10 O s - 96 0.510139 11 C s 88 0.443575 10 O px - 52 0.436527 6 C px 60 -0.386195 7 C s - 42 -0.330626 5 C s 129 0.324036 19 H s - 51 -0.275087 6 C s 84 0.276398 10 O px + 119 1.328446 14 H s 87 -0.827510 10 O s + 96 0.510126 11 C s 88 0.443577 10 O px + 52 0.436522 6 C px 60 -0.386186 7 C s + 42 -0.330637 5 C s 129 0.324041 19 H s + 51 -0.275081 6 C s 84 0.276400 10 O px - Vector 53 Occ=0.000000D+00 E= 8.509715D-02 + Vector 53 Occ=0.000000D+00 E= 8.509737D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.978285 18 H s 123 0.847935 16 H s - 33 -0.809444 4 C s 125 0.745724 17 H s - 24 -0.663335 3 C s 42 0.508600 5 C s - 15 -0.504195 2 C s 121 0.489076 15 H s - 114 0.442293 13 O s 6 -0.436054 1 C s + 127 0.978292 18 H s 123 0.847934 16 H s + 33 -0.809451 4 C s 125 0.745733 17 H s + 24 -0.663341 3 C s 42 0.508602 5 C s + 15 -0.504191 2 C s 121 0.489081 15 H s + 114 0.442292 13 O s 6 -0.436052 1 C s - Vector 54 Occ=0.000000D+00 E= 1.093620D-01 + Vector 54 Occ=0.000000D+00 E= 1.093621D-01 MO Center= 6.8D-01, 3.0D+00, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.148267 5 C s 133 -1.177492 21 H s - 131 -0.946739 20 H s 129 -0.848225 19 H s - 105 -0.678109 12 C s 114 0.450557 13 O s - 123 -0.439674 16 H s 125 -0.329354 17 H s - 119 0.325897 14 H s 62 -0.302275 7 C py + 42 2.148266 5 C s 133 -1.177486 21 H s + 131 -0.946753 20 H s 129 -0.848214 19 H s + 105 -0.678101 12 C s 114 0.450559 13 O s + 123 -0.439667 16 H s 125 -0.329365 17 H s + 119 0.325903 14 H s 62 -0.302280 7 C py - Vector 55 Occ=0.000000D+00 E= 1.285094D-01 + Vector 55 Occ=0.000000D+00 E= 1.285095D-01 MO Center= 8.1D-01, 7.3D-02, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.065881 17 H s 24 -0.749943 3 C s - 133 -0.735876 21 H s 45 -0.706788 5 C pz - 129 -0.691927 19 H s 131 0.633190 20 H s - 114 -0.583278 13 O s 26 0.513997 3 C py - 127 0.476906 18 H s 123 -0.466147 16 H s + 125 1.065862 17 H s 24 -0.749929 3 C s + 133 -0.735894 21 H s 45 -0.706802 5 C pz + 129 -0.691950 19 H s 131 0.633191 20 H s + 114 -0.583280 13 O s 26 0.513988 3 C py + 127 0.476891 18 H s 123 -0.466137 16 H s - Vector 56 Occ=0.000000D+00 E= 1.405668D-01 + Vector 56 Occ=0.000000D+00 E= 1.405670D-01 MO Center= 9.8D-01, -1.0D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.238348 16 H s 24 0.975910 3 C s - 121 -0.917351 15 H s 15 -0.899582 2 C s - 125 -0.817306 17 H s 129 -0.633745 19 H s - 33 -0.606283 4 C s 127 0.579823 18 H s - 6 0.575598 1 C s 7 -0.568275 1 C px + 123 1.238357 16 H s 24 0.975911 3 C s + 121 -0.917352 15 H s 15 -0.899585 2 C s + 125 -0.817317 17 H s 129 -0.633738 19 H s + 33 -0.606276 4 C s 127 0.579814 18 H s + 6 0.575596 1 C s 7 -0.568274 1 C px - Vector 57 Occ=0.000000D+00 E= 1.500550D-01 + Vector 57 Occ=0.000000D+00 E= 1.500549D-01 MO Center= 4.4D-01, -7.9D-01, -3.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.742727 12 C s 131 -0.594533 20 H s - 127 -0.522117 18 H s 54 0.517915 6 C pz - 33 0.506268 4 C s 9 -0.474142 1 C pz - 44 0.459437 5 C py 27 0.417197 3 C pz - 121 0.392619 15 H s 36 -0.387031 4 C pz + 105 0.742723 12 C s 131 -0.594502 20 H s + 127 -0.522136 18 H s 54 0.517912 6 C pz + 33 0.506280 4 C s 9 -0.474142 1 C pz + 44 0.459423 5 C py 27 0.417200 3 C pz + 121 0.392641 15 H s 36 -0.387033 4 C pz - Vector 58 Occ=0.000000D+00 E= 1.601194D-01 + Vector 58 Occ=0.000000D+00 E= 1.601195D-01 MO Center= 6.0D-01, 1.4D+00, 8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.385561 20 H s 6 -0.745048 1 C s - 133 -0.727903 21 H s 121 0.711412 15 H s - 44 -0.702174 5 C py 127 -0.697008 18 H s - 96 0.641133 11 C s 45 -0.633402 5 C pz - 15 -0.531549 2 C s 105 -0.513224 12 C s + 131 1.385560 20 H s 6 -0.745022 1 C s + 133 -0.727954 21 H s 121 0.711409 15 H s + 44 -0.702175 5 C py 127 -0.696950 18 H s + 96 0.641125 11 C s 45 -0.633389 5 C pz + 15 -0.531553 2 C s 105 -0.513241 12 C s - Vector 59 Occ=0.000000D+00 E= 1.656173D-01 + Vector 59 Occ=0.000000D+00 E= 1.656175D-01 MO Center= 1.6D+00, 2.8D-03, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.406978 18 H s 129 1.052112 19 H s - 123 -0.988469 16 H s 16 0.917790 2 C px - 34 -0.910614 4 C px 33 -0.902664 4 C s - 43 0.830232 5 C px 6 0.786613 1 C s - 125 -0.724873 17 H s 133 -0.722546 21 H s + 127 1.406994 18 H s 129 1.052121 19 H s + 123 -0.988476 16 H s 16 0.917781 2 C px + 34 -0.910619 4 C px 33 -0.902675 4 C s + 43 0.830226 5 C px 6 0.786648 1 C s + 125 -0.724836 17 H s 133 -0.722534 21 H s Vector 60 Occ=0.000000D+00 E= 1.727064D-01 MO Center= 1.0D+00, 1.7D+00, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.130223 19 H s 133 -1.081736 21 H s - 123 0.981067 16 H s 43 0.966906 5 C px - 127 -0.735386 18 H s 16 -0.694824 2 C px - 125 0.596431 17 H s 34 0.560577 4 C px - 62 0.556691 7 C py 105 0.534727 12 C s + 129 1.130213 19 H s 133 -1.081708 21 H s + 123 0.981077 16 H s 43 0.966880 5 C px + 127 -0.735402 18 H s 16 -0.694840 2 C px + 125 0.596452 17 H s 34 0.560589 4 C px + 62 0.556707 7 C py 105 0.534736 12 C s - Vector 61 Occ=0.000000D+00 E= 1.840309D-01 + Vector 61 Occ=0.000000D+00 E= 1.840305D-01 MO Center= -4.9D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.464603 15 H s 125 -1.114478 17 H s - 15 -1.049038 2 C s 60 0.982983 7 C s - 105 0.978154 12 C s 24 0.906938 3 C s - 8 0.794155 1 C py 26 -0.764666 3 C py - 7 0.695841 1 C px 35 0.668149 4 C py + 121 1.464577 15 H s 125 -1.114480 17 H s + 15 -1.049036 2 C s 60 0.982976 7 C s + 105 0.978164 12 C s 24 0.906935 3 C s + 8 0.794147 1 C py 26 -0.764670 3 C py + 7 0.695833 1 C px 35 0.668153 4 C py - Vector 62 Occ=0.000000D+00 E= 2.153001D-01 + Vector 62 Occ=0.000000D+00 E= 2.152998D-01 MO Center= -1.1D+00, -1.6D-01, -7.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.067885 11 C s 6 1.219955 1 C s - 105 0.980415 12 C s 52 0.854549 6 C px - 33 -0.791998 4 C s 121 -0.756872 15 H s - 51 -0.657091 6 C s 89 0.613775 10 O py - 87 -0.565888 10 O s 25 0.500850 3 C px + 96 2.067902 11 C s 6 1.219943 1 C s + 105 0.980370 12 C s 52 0.854545 6 C px + 33 -0.791992 4 C s 121 -0.756885 15 H s + 51 -0.657075 6 C s 89 0.613783 10 O py + 87 -0.565895 10 O s 25 0.500837 3 C px - Vector 63 Occ=0.000000D+00 E= 2.295978D-01 + Vector 63 Occ=0.000000D+00 E= 2.295975D-01 MO Center= 1.9D-01, 1.5D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.061068 12 C s 42 -1.330508 5 C s - 44 1.045521 5 C py 24 -0.855501 3 C s - 96 -0.832005 11 C s 45 -0.778253 5 C pz - 107 0.746628 12 C py 15 0.599248 2 C s - 60 -0.572711 7 C s 116 -0.511050 13 O py + 105 2.061064 12 C s 42 -1.330527 5 C s + 44 1.045533 5 C py 24 -0.855498 3 C s + 96 -0.831970 11 C s 45 -0.778246 5 C pz + 107 0.746642 12 C py 15 0.599245 2 C s + 60 -0.572679 7 C s 116 -0.511051 13 O py - Vector 64 Occ=0.000000D+00 E= 2.395120D-01 + Vector 64 Occ=0.000000D+00 E= 2.395128D-01 MO Center= 1.3D-01, -7.5D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.180699 7 C s 33 -1.066316 4 C s - 51 -1.015370 6 C s 16 0.980512 2 C px - 26 0.955153 3 C py 125 0.835978 17 H s - 17 -0.699410 2 C py 62 -0.679100 7 C py - 98 -0.666626 11 C py 69 -0.603764 8 O s + 60 2.180712 7 C s 33 -1.066321 4 C s + 51 -1.015391 6 C s 16 0.980504 2 C px + 26 0.955163 3 C py 125 0.835979 17 H s + 17 -0.699410 2 C py 62 -0.679107 7 C py + 98 -0.666627 11 C py 69 -0.603776 8 O s - Vector 65 Occ=0.000000D+00 E= 2.687492D-01 + Vector 65 Occ=0.000000D+00 E= 2.687485D-01 MO Center= 4.3D-01, 1.1D+00, 7.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.550727 12 C py 42 -1.438462 5 C s - 44 1.004474 5 C py 53 0.766171 6 C py - 78 0.751391 9 O s 6 0.744904 1 C s - 24 0.708307 3 C s 8 0.654958 1 C py - 108 -0.630796 12 C pz 123 0.613418 16 H s + 107 -1.550719 12 C py 42 1.438455 5 C s + 44 -1.004477 5 C py 53 -0.766172 6 C py + 78 -0.751368 9 O s 6 -0.744905 1 C s + 24 -0.708323 3 C s 8 -0.654974 1 C py + 108 0.630780 12 C pz 123 -0.613417 16 H s - Vector 66 Occ=0.000000D+00 E= 2.801416D-01 + Vector 66 Occ=0.000000D+00 E= 2.801411D-01 MO Center= 2.2D-02, -1.2D+00, 4.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.995390 4 C s 6 -1.476795 1 C s - 25 -1.386071 3 C px 96 1.126016 11 C s - 17 1.019039 2 C py 34 -0.993736 4 C px - 69 -0.869898 8 O s 51 0.830058 6 C s - 97 -0.832220 11 C px 7 -0.629831 1 C px + 33 1.995390 4 C s 6 -1.476817 1 C s + 25 -1.386076 3 C px 96 1.125961 11 C s + 17 1.019040 2 C py 34 -0.993736 4 C px + 69 -0.869887 8 O s 51 0.830086 6 C s + 97 -0.832229 11 C px 7 -0.629824 1 C px - Vector 67 Occ=0.000000D+00 E= 3.119526D-01 + Vector 67 Occ=0.000000D+00 E= 3.119530D-01 MO Center= 7.7D-01, -5.3D-01, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.397796 3 C s 108 1.452806 12 C pz - 7 -1.379868 1 C px 78 -1.263983 9 O s - 35 1.120869 4 C py 26 1.043184 3 C py - 15 -0.981543 2 C s 53 0.963951 6 C py - 17 0.931484 2 C py 8 0.920551 1 C py + 24 2.397746 3 C s 108 1.452866 12 C pz + 7 -1.379834 1 C px 78 -1.264030 9 O s + 35 1.120807 4 C py 26 1.043160 3 C py + 15 -0.981465 2 C s 53 0.963978 6 C py + 17 0.931451 2 C py 8 0.920584 1 C py - Vector 68 Occ=0.000000D+00 E= 3.181868D-01 + Vector 68 Occ=0.000000D+00 E= 3.181866D-01 MO Center= 4.9D-01, -1.0D+00, 1.5D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.402169 2 C s 35 -1.390720 4 C py - 97 -1.283560 11 C px 6 1.260570 1 C s - 8 1.152724 1 C py 16 -1.058845 2 C px - 51 -1.021362 6 C s 53 1.019353 6 C py - 61 -1.021101 7 C px 52 -1.006203 6 C px + 15 2.402215 2 C s 35 -1.390763 4 C py + 97 -1.283544 11 C px 6 1.260579 1 C s + 8 1.152684 1 C py 16 -1.058849 2 C px + 51 -1.021337 6 C s 53 1.019323 6 C py + 61 -1.021106 7 C px 52 -1.006194 6 C px - Vector 69 Occ=0.000000D+00 E= 3.376120D-01 + Vector 69 Occ=0.000000D+00 E= 3.376117D-01 MO Center= 4.4D-01, 4.0D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.138399 7 C s 108 1.964096 12 C pz - 53 -1.462671 6 C py 8 -1.432228 1 C py - 51 1.380129 6 C s 78 -1.319397 9 O s - 24 -1.105674 3 C s 6 -0.961203 1 C s - 116 0.935799 13 O py 17 -0.859545 2 C py + 60 2.138421 7 C s 108 1.964074 12 C pz + 53 -1.462667 6 C py 8 -1.432243 1 C py + 51 1.380145 6 C s 78 -1.319384 9 O s + 24 -1.105701 3 C s 6 -0.961167 1 C s + 116 0.935795 13 O py 17 -0.859578 2 C py - Vector 70 Occ=0.000000D+00 E= 3.594372D-01 + Vector 70 Occ=0.000000D+00 E= 3.594374D-01 MO Center= -3.3D-01, -7.0D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.930265 6 C s 97 -1.938527 11 C px - 33 -1.666942 4 C s 52 -1.498283 6 C px - 17 -1.438019 2 C py 96 -1.433316 11 C s - 61 1.133173 7 C px 53 0.736407 6 C py - 60 0.721267 7 C s 16 0.677150 2 C px + 51 2.930219 6 C s 97 -1.938527 11 C px + 33 -1.666948 4 C s 52 -1.498332 6 C px + 17 -1.438021 2 C py 96 -1.433390 11 C s + 61 1.133147 7 C px 53 0.736439 6 C py + 60 0.721280 7 C s 16 0.677138 2 C px - Vector 71 Occ=0.000000D+00 E= 3.917228D-01 + Vector 71 Occ=0.000000D+00 E= 3.917234D-01 MO Center= 1.1D-01, -1.2D+00, -3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.292355 1 C s 60 -2.183633 7 C s - 51 2.021816 6 C s 25 2.011209 3 C px - 98 -1.400964 11 C py 69 -1.314488 8 O s - 35 1.248963 4 C py 61 1.216733 7 C px - 52 1.201331 6 C px 53 1.140294 6 C py + 6 2.292355 1 C s 60 -2.183657 7 C s + 51 2.021854 6 C s 25 2.011207 3 C px + 98 -1.400956 11 C py 69 -1.314493 8 O s + 35 1.248967 4 C py 61 1.216745 7 C px + 52 1.201323 6 C px 53 1.140318 6 C py - Vector 72 Occ=0.000000D+00 E= 4.920801D-01 + Vector 72 Occ=0.000000D+00 E= 4.920802D-01 MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.422402 1 C s 15 -2.296825 2 C s - 53 2.204355 6 C py 24 -1.997415 3 C s - 33 1.983303 4 C s 8 1.650987 1 C py - 16 1.649494 2 C px 62 -1.626944 7 C py - 34 -1.614451 4 C px 26 -1.487313 3 C py + 6 2.422391 1 C s 15 -2.296831 2 C s + 53 2.204325 6 C py 24 -1.997429 3 C s + 33 1.983315 4 C s 8 1.650948 1 C py + 16 1.649483 2 C px 62 -1.626963 7 C py + 34 -1.614445 4 C px 26 -1.487316 3 C py - Vector 73 Occ=0.000000D+00 E= 4.978612D-01 + Vector 73 Occ=0.000000D+00 E= 4.978624D-01 MO Center= 1.3D-01, -2.9D-01, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.216535 6 C py 61 1.906400 7 C px - 6 1.852678 1 C s 15 -1.746286 2 C s - 8 1.693905 1 C py 34 -1.569157 4 C px - 24 -1.544808 3 C s 16 1.494677 2 C px - 33 1.388778 4 C s 26 -1.232693 3 C py + 53 2.216658 6 C py 61 1.906398 7 C px + 6 1.852932 1 C s 15 -1.746532 2 C s + 8 1.693989 1 C py 34 -1.569309 4 C px + 24 -1.545043 3 C s 16 1.494806 2 C px + 33 1.389013 4 C s 26 -1.232863 3 C py - Vector 74 Occ=0.000000D+00 E= 5.081668D-01 + Vector 74 Occ=0.000000D+00 E= 5.081687D-01 MO Center= 3.9D-01, 2.4D-01, 1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.632145 1 C s 15 -1.469747 2 C s - 33 1.467594 4 C s 24 -1.365841 3 C s - 52 -1.279119 6 C px 60 1.163895 7 C s - 7 1.050932 1 C px 26 -1.050537 3 C py - 62 -1.047825 7 C py 35 0.881959 4 C py + 6 1.631901 1 C s 15 -1.469524 2 C s + 33 1.467437 4 C s 24 -1.365663 3 C s + 52 -1.279186 6 C px 60 1.163851 7 C s + 7 1.051001 1 C px 26 -1.050387 3 C py + 62 -1.047749 7 C py 35 0.882132 4 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=262668288 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=262668288 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -6231,31 +6240,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03974721 y = -0.02768687 z = 0.07795671 + x = -0.03974495 y = -0.02768497 z = 0.07795852 moments of inertia (a.u.) ------------------ - 2478.390995130101 16.646836279507 36.839792936774 - 16.646836279507 1624.925860637428 -44.646760437121 - 36.839792936774 -44.646760437121 3706.585011859338 + 2478.391273287357 16.660067515123 36.846492333771 + 16.660067515123 1624.912485730885 -44.647771317708 + 36.846492333771 -44.647771317708 3706.573463525723 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.673603 0.205523 0.205523 0.262556 - 1 0 1 0 0.253232 0.052137 0.052137 0.148958 - 1 0 0 1 -0.777250 -3.195906 -3.195906 5.614561 + 1 1 0 0 0.673610 0.205432 0.205432 0.262746 + 1 0 1 0 0.253244 0.052061 0.052061 0.149122 + 1 0 0 1 -0.777247 -3.195981 -3.195981 5.614715 - 2 2 0 0 -51.715539 -409.625489 -409.625489 767.535439 - 2 1 1 0 -6.570849 6.936185 6.936185 -20.443219 - 2 1 0 1 -0.213713 11.276373 11.276373 -22.766459 - 2 0 2 0 -45.063848 -660.869930 -660.869930 1276.676012 - 2 0 1 1 -2.994824 -6.494231 -6.494231 9.993639 - 2 0 0 2 -60.363137 -82.365722 -82.365722 104.368307 + 2 2 0 0 -51.715668 -409.622203 -409.622203 767.528739 + 2 1 1 0 -6.570865 6.939719 6.939719 -20.450303 + 2 1 0 1 -0.213651 11.278122 11.278122 -22.769894 + 2 0 2 0 -45.063743 -660.870190 -660.870190 1276.676636 + 2 0 1 1 -2.994817 -6.494498 -6.494498 9.994180 + 2 0 0 2 -60.363127 -82.365527 -82.365527 104.367928 Parallel integral file used 501 records with 0 large values @@ -6279,39 +6288,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.640707 -4.396659 0.344346 0.000979 -0.001194 -0.000196 - 2 C 3.695401 -1.581865 -0.663338 0.000091 0.000987 0.000245 - 3 C 1.704298 -5.587387 0.304545 -0.000307 0.000232 -0.000128 - 4 C 3.883991 -4.174329 -0.203811 -0.000272 -0.000493 0.000326 - 5 C 0.959905 6.588828 -0.539805 0.000148 -0.000744 0.000051 - 6 C -0.881956 -1.782092 -0.114221 -0.002351 0.001381 -0.000403 - 7 C 1.340535 -0.400046 -0.618104 0.003382 0.001387 -0.000669 - 8 O -5.370124 -2.070701 0.502816 -0.000526 -0.000904 0.000890 - 9 O 1.103232 3.522913 2.914819 -0.000359 0.000203 0.000328 - 10 O -3.730967 1.776097 -0.496388 -0.000179 0.000490 0.000047 - 11 C -3.483647 -0.772535 -0.001339 0.001027 -0.000727 -0.000823 - 12 C 1.114026 4.032268 0.655573 0.001971 0.000223 -0.000759 - 13 O 1.289757 2.183596 -1.237669 -0.002421 -0.001458 0.001306 - 14 H -5.525003 2.232519 -0.355585 -0.000338 -0.000018 -0.000226 - 15 H -2.360258 -5.437423 0.736897 -0.000622 0.000652 0.000015 - 16 H 5.345520 -0.443703 -1.076306 -0.000394 0.000237 -0.000165 - 17 H 1.836392 -7.598801 0.669728 -0.000042 0.000135 0.000107 - 18 H 5.722447 -5.080040 -0.242530 0.000002 0.000160 -0.000089 - 19 H -0.671821 6.647003 -1.806911 0.000497 -0.000443 -0.000208 - 20 H 0.785595 8.028488 0.923550 -0.000001 0.000001 0.000372 - 21 H 2.643413 6.948579 -1.685991 -0.000284 -0.000107 -0.000022 + 1 C -0.640704 -4.396662 0.344340 0.000980 -0.001195 -0.000196 + 2 C 3.695411 -1.581879 -0.663332 0.000090 0.000986 0.000246 + 3 C 1.704298 -5.587396 0.304536 -0.000306 0.000232 -0.000128 + 4 C 3.883993 -4.174342 -0.203813 -0.000273 -0.000493 0.000326 + 5 C 0.959876 6.588824 -0.539810 0.000148 -0.000743 0.000052 + 6 C -0.881942 -1.782089 -0.114221 -0.002351 0.001384 -0.000404 + 7 C 1.340551 -0.400047 -0.618102 0.003383 0.001389 -0.000669 + 8 O -5.370116 -2.070675 0.502819 -0.000529 -0.000907 0.000891 + 9 O 1.103172 3.522910 2.914817 -0.000360 0.000204 0.000329 + 10 O -3.730909 1.776123 -0.496357 -0.000175 0.000490 0.000047 + 11 C -3.483625 -0.772517 -0.001328 0.001029 -0.000725 -0.000823 + 12 C 1.113998 4.032265 0.655570 0.001971 0.000223 -0.000760 + 13 O 1.289773 2.183589 -1.237673 -0.002422 -0.001460 0.001305 + 14 H -5.524941 2.232567 -0.355548 -0.000339 -0.000018 -0.000225 + 15 H -2.360264 -5.437418 0.736887 -0.000623 0.000651 0.000015 + 16 H 5.345530 -0.443719 -1.076298 -0.000394 0.000237 -0.000165 + 17 H 1.836385 -7.598812 0.669713 -0.000042 0.000135 0.000107 + 18 H 5.722445 -5.080058 -0.242533 0.000002 0.000160 -0.000089 + 19 H -0.671828 6.646976 -1.806945 0.000498 -0.000443 -0.000208 + 20 H 0.785532 8.028492 0.923533 -0.000001 0.000001 0.000372 + 21 H 2.643395 6.948579 -1.685976 -0.000285 -0.000107 -0.000022 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.39 | + | CPU | 0.07 | 15.60 | ---------------------------------------- - | WALL | 0.07 | 17.39 | + | WALL | 0.07 | 15.60 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -648.49531362 -2.6D-04 0.00250 0.00051 0.03864 0.12690 512.2 +@ 3 -648.49531370 -2.6D-04 0.00250 0.00051 0.03865 0.12693 525.2 @@ -6325,7 +6334,7 @@ rate(mb/s): 0.00e+00 0.00e+00 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.39189 -0.00039 2 Stretch 1 6 1.41048 0.00007 - 3 Stretch 1 15 1.08373 0.00019 + 3 Stretch 1 15 1.08374 0.00019 4 Stretch 2 4 1.39683 0.00042 5 Stretch 2 7 1.39447 -0.00100 6 Stretch 2 16 1.08305 -0.00015 @@ -6336,85 +6345,85 @@ rate(mb/s): 0.00e+00 0.00e+00 11 Stretch 5 19 1.09368 -0.00028 12 Stretch 5 20 1.09021 0.00027 13 Stretch 5 21 1.09443 -0.00024 - 14 Stretch 6 7 1.41038 0.00165 + 14 Stretch 6 7 1.41037 0.00165 15 Stretch 6 11 1.47798 -0.00041 16 Stretch 7 13 1.40622 -0.00250 17 Stretch 8 11 1.24083 0.00112 18 Stretch 9 12 1.22556 0.00028 19 Stretch 10 11 1.38010 0.00054 - 20 Stretch 10 14 0.98243 0.00031 + 20 Stretch 10 14 0.98244 0.00031 21 Stretch 12 13 1.40335 -0.00090 - 22 Bend 1 3 4 119.69594 0.00015 + 22 Bend 1 3 4 119.69591 0.00015 23 Bend 1 3 17 119.95229 -0.00010 - 24 Bend 1 6 7 117.75594 -0.00059 - 25 Bend 1 6 11 115.58977 -0.00113 - 26 Bend 2 4 3 119.92801 0.00018 - 27 Bend 2 4 18 119.65312 -0.00018 - 28 Bend 2 7 6 121.05570 0.00009 - 29 Bend 2 7 13 116.68650 -0.00051 - 30 Bend 3 1 6 121.47665 0.00020 - 31 Bend 3 1 15 121.42700 0.00038 - 32 Bend 3 4 18 120.41886 -0.00000 - 33 Bend 4 2 7 120.08767 -0.00003 - 34 Bend 4 2 16 121.58037 0.00025 - 35 Bend 4 3 17 120.35166 -0.00005 - 36 Bend 5 12 9 127.67976 0.00010 - 37 Bend 5 12 13 109.40372 -0.00057 - 38 Bend 6 1 15 117.09587 -0.00057 - 39 Bend 6 7 13 122.16133 0.00042 - 40 Bend 6 11 8 123.91756 -0.00065 - 41 Bend 6 11 10 115.71502 0.00066 - 42 Bend 7 2 16 118.32986 -0.00022 - 43 Bend 7 6 11 126.65379 0.00172 - 44 Bend 7 13 12 120.83560 0.00042 - 45 Bend 8 11 10 120.36733 -0.00001 - 46 Bend 9 12 13 122.91628 0.00047 - 47 Bend 11 10 14 108.51124 -0.00004 - 48 Bend 12 5 19 109.13562 -0.00020 - 49 Bend 12 5 20 109.65064 -0.00011 - 50 Bend 12 5 21 110.32462 0.00003 - 51 Bend 19 5 20 110.42663 0.00025 - 52 Bend 19 5 21 107.33723 -0.00008 - 53 Bend 20 5 21 109.93579 0.00010 - 54 Torsion 1 3 4 2 0.10534 0.00003 - 55 Torsion 1 3 4 18 -179.92671 0.00003 - 56 Torsion 1 6 7 2 0.06500 0.00008 - 57 Torsion 1 6 7 13 176.37454 0.00011 - 58 Torsion 1 6 11 8 1.28233 0.00025 - 59 Torsion 1 6 11 10 -178.82204 0.00016 - 60 Torsion 2 4 3 17 -179.77695 0.00003 - 61 Torsion 2 7 6 11 179.79452 0.00010 - 62 Torsion 2 7 13 12 -101.57258 0.00076 - 63 Torsion 3 1 6 7 0.00154 -0.00002 - 64 Torsion 3 1 6 11 -179.75786 -0.00005 - 65 Torsion 3 4 2 7 -0.04007 0.00002 - 66 Torsion 3 4 2 16 -179.50445 -0.00000 - 67 Torsion 4 2 7 6 -0.04627 -0.00008 - 68 Torsion 4 2 7 13 -176.54987 -0.00014 - 69 Torsion 4 3 1 6 -0.08627 -0.00003 - 70 Torsion 4 3 1 15 -179.82859 -0.00002 - 71 Torsion 5 12 13 7 -177.02649 -0.00030 + 24 Bend 1 6 7 117.75601 -0.00059 + 25 Bend 1 6 11 115.58985 -0.00113 + 26 Bend 2 4 3 119.92804 0.00018 + 27 Bend 2 4 18 119.65313 -0.00018 + 28 Bend 2 7 6 121.05552 0.00009 + 29 Bend 2 7 13 116.68679 -0.00051 + 30 Bend 3 1 6 121.47659 0.00020 + 31 Bend 3 1 15 121.42719 0.00038 + 32 Bend 3 4 18 120.41882 -0.00000 + 33 Bend 4 2 7 120.08783 -0.00003 + 34 Bend 4 2 16 121.58045 0.00025 + 35 Bend 4 3 17 120.35170 -0.00005 + 36 Bend 5 12 9 127.67971 0.00010 + 37 Bend 5 12 13 109.40374 -0.00057 + 38 Bend 6 1 15 117.09575 -0.00057 + 39 Bend 6 7 13 122.16120 0.00042 + 40 Bend 6 11 8 123.91769 -0.00065 + 41 Bend 6 11 10 115.71455 0.00066 + 42 Bend 7 2 16 118.32962 -0.00022 + 43 Bend 7 6 11 126.65364 0.00172 + 44 Bend 7 13 12 120.83548 0.00042 + 45 Bend 8 11 10 120.36768 -0.00001 + 46 Bend 9 12 13 122.91631 0.00047 + 47 Bend 11 10 14 108.51112 -0.00004 + 48 Bend 12 5 19 109.13538 -0.00020 + 49 Bend 12 5 20 109.65103 -0.00011 + 50 Bend 12 5 21 110.32447 0.00003 + 51 Bend 19 5 20 110.42676 0.00025 + 52 Bend 19 5 21 107.33698 -0.00008 + 53 Bend 20 5 21 109.93589 0.00010 + 54 Torsion 1 3 4 2 0.10529 0.00003 + 55 Torsion 1 3 4 18 -179.92674 0.00003 + 56 Torsion 1 6 7 2 0.06475 0.00008 + 57 Torsion 1 6 7 13 176.37415 0.00011 + 58 Torsion 1 6 11 8 1.28199 0.00025 + 59 Torsion 1 6 11 10 -178.82244 0.00016 + 60 Torsion 2 4 3 17 -179.77696 0.00003 + 61 Torsion 2 7 6 11 179.79414 0.00010 + 62 Torsion 2 7 13 12 -101.57374 0.00076 + 63 Torsion 3 1 6 7 0.00166 -0.00002 + 64 Torsion 3 1 6 11 -179.75763 -0.00005 + 65 Torsion 3 4 2 7 -0.04016 0.00002 + 66 Torsion 3 4 2 16 -179.50437 -0.00000 + 67 Torsion 4 2 7 6 -0.04603 -0.00008 + 68 Torsion 4 2 7 13 -176.54949 -0.00014 + 69 Torsion 4 3 1 6 -0.08624 -0.00003 + 70 Torsion 4 3 1 15 -179.82850 -0.00002 + 71 Torsion 5 12 13 7 -177.02625 -0.00030 72 Torsion 6 1 3 17 179.79649 -0.00003 - 73 Torsion 6 7 2 16 179.43535 -0.00005 - 74 Torsion 6 7 13 12 81.96563 0.00071 - 75 Torsion 6 11 10 14 -179.57196 -0.00008 - 76 Torsion 7 2 4 18 179.99173 0.00002 - 77 Torsion 7 6 1 15 179.75455 -0.00003 - 78 Torsion 7 6 11 8 -178.45228 0.00023 - 79 Torsion 7 6 11 10 1.44335 0.00014 - 80 Torsion 7 13 12 9 3.13851 -0.00039 - 81 Torsion 8 11 10 14 0.32766 -0.00017 - 82 Torsion 9 12 5 19 -122.36103 -0.00012 - 83 Torsion 9 12 5 20 -1.28574 -0.00000 - 84 Torsion 9 12 5 21 119.93610 0.00008 - 85 Torsion 11 6 1 15 -0.00485 -0.00006 - 86 Torsion 11 6 7 13 -3.89594 0.00013 - 87 Torsion 13 7 2 16 2.93174 -0.00011 - 88 Torsion 13 12 5 19 57.81399 -0.00022 - 89 Torsion 13 12 5 20 178.88928 -0.00010 - 90 Torsion 13 12 5 21 -59.88888 -0.00003 - 91 Torsion 15 1 3 17 0.05418 -0.00002 - 92 Torsion 16 2 4 18 0.52735 -0.00001 + 73 Torsion 6 7 2 16 179.43542 -0.00005 + 74 Torsion 6 7 13 12 81.96463 0.00071 + 75 Torsion 6 11 10 14 -179.57187 -0.00008 + 76 Torsion 7 2 4 18 179.99163 0.00002 + 77 Torsion 7 6 1 15 179.75461 -0.00003 + 78 Torsion 7 6 11 8 -178.45249 0.00023 + 79 Torsion 7 6 11 10 1.44308 0.00014 + 80 Torsion 7 13 12 9 3.13872 -0.00039 + 81 Torsion 8 11 10 14 0.32768 -0.00017 + 82 Torsion 9 12 5 19 -122.36122 -0.00012 + 83 Torsion 9 12 5 20 -1.28569 -0.00000 + 84 Torsion 9 12 5 21 119.93644 0.00008 + 85 Torsion 11 6 1 15 -0.00468 -0.00006 + 86 Torsion 11 6 7 13 -3.89646 0.00013 + 87 Torsion 13 7 2 16 2.93196 -0.00011 + 88 Torsion 13 12 5 19 57.81376 -0.00022 + 89 Torsion 13 12 5 20 178.88929 -0.00010 + 90 Torsion 13 12 5 21 -59.88858 -0.00003 + 91 Torsion 15 1 3 17 0.05423 -0.00002 + 92 Torsion 16 2 4 18 0.52742 -0.00001 93 Torsion 17 3 4 18 0.19100 0.00004 @@ -6496,21 +6505,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 505.9 - Time prior to 1st pass: 505.9 + Time after variat. SCF: 470.6 + Time prior to 1st pass: 470.6 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.948D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66307 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -6519,22 +6528,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4943537501 -1.43D+03 7.04D-04 4.10D-03 524.2 - d= 0,ls=0.0,diis 2 -648.4954045998 -1.05D-03 1.45D-04 6.75D-05 530.6 - d= 0,ls=0.0,diis 3 -648.4954043563 2.43D-07 7.88D-05 1.21D-04 537.0 - d= 0,ls=0.0,diis 4 -648.4954179703 -1.36D-05 2.18D-05 1.01D-05 543.4 - d= 0,ls=0.0,diis 5 -648.4954188166 -8.46D-07 9.06D-06 2.22D-06 549.8 + d= 0,ls=0.0,diis 1 -648.4943554322 -1.43D+03 7.04D-04 4.09D-03 489.0 + d= 0,ls=0.0,diis 2 -648.4954046594 -1.05D-03 1.45D-04 6.74D-05 494.6 + d= 0,ls=0.0,diis 3 -648.4954044043 2.55D-07 7.88D-05 1.21D-04 500.3 + d= 0,ls=0.0,diis 4 -648.4954180117 -1.36D-05 2.18D-05 1.01D-05 505.9 + d= 0,ls=0.0,diis 5 -648.4954188562 -8.44D-07 9.06D-06 2.22D-06 511.5 - Total DFT energy = -648.495418816610 - One electron energy = -2425.807171586792 - Coulomb energy = 1086.198115453147 - Exchange-Corr. energy = -86.120843781633 - Nuclear repulsion energy = 777.234481098668 + Total DFT energy = -648.495418856208 + One electron energy = -2425.807467077705 + Coulomb energy = 1086.198267088613 + Exchange-Corr. energy = -86.120846303502 + Nuclear repulsion energy = 777.234627436387 - Numeric. integr. density = 94.000003384234 + Numeric. integr. density = 94.000003384558 - Total iterative time = 43.9s + Total iterative time = 40.9s @@ -6551,19 +6560,19 @@ aspirin MO Center= -1.4D+00, 5.1D-01, -1.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.314332 10 O s 83 0.293601 10 O s - 114 0.210442 13 O s 92 0.204645 11 C s - 65 0.192793 8 O s 69 0.178234 8 O s - 110 0.175552 13 O s + 87 0.314338 10 O s 83 0.293607 10 O s + 114 0.210429 13 O s 92 0.204651 11 C s + 65 0.192800 8 O s 69 0.178241 8 O s + 110 0.175540 13 O s Vector 15 Occ=2.000000D+00 E=-1.114061D+00 MO Center= -1.6D-01, 1.1D+00, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.314053 13 O s 110 0.280628 13 O s - 74 0.208636 9 O s 78 0.202828 9 O s - 101 0.199658 12 C s 87 -0.190324 10 O s - 83 -0.175086 10 O s + 114 0.314062 13 O s 110 0.280636 13 O s + 74 0.208641 9 O s 78 0.202832 9 O s + 101 0.199663 12 C s 87 -0.190310 10 O s + 83 -0.175072 10 O s Vector 16 Occ=2.000000D+00 E=-1.040035D+00 MO Center= 5.8D-01, 1.6D+00, 5.5D-01, r^2= 1.7D+00 @@ -6577,38 +6586,38 @@ aspirin MO Center= -2.3D+00, -2.5D-01, 4.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.378158 8 O s 65 0.351998 8 O s - 87 -0.349892 10 O s 83 -0.295430 10 O s - 94 -0.185609 11 C py 64 -0.161255 8 O s + 69 0.378155 8 O s 65 0.351996 8 O s + 87 -0.349894 10 O s 83 -0.295432 10 O s + 94 -0.185609 11 C py 64 -0.161254 8 O s Vector 18 Occ=2.000000D+00 E=-8.822128D-01 MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.200905 6 C s 2 0.179339 1 C s - 56 0.172249 7 C s 11 0.169527 2 C s - 20 0.167487 3 C s 29 0.168254 4 C s + 47 0.200906 6 C s 2 0.179338 1 C s + 56 0.172249 7 C s 11 0.169528 2 C s + 20 0.167486 3 C s 29 0.168254 4 C s - Vector 19 Occ=2.000000D+00 E=-7.925071D-01 + Vector 19 Occ=2.000000D+00 E=-7.925070D-01 MO Center= 5.8D-01, -7.2D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.223747 4 C s 47 -0.217299 6 C s - 20 0.169425 3 C s 33 0.159978 4 C s + 20 0.169425 3 C s 33 0.159979 4 C s - Vector 20 Occ=2.000000D+00 E=-7.858803D-01 + Vector 20 Occ=2.000000D+00 E=-7.858802D-01 MO Center= 5.2D-01, 7.6D-02, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.196312 1 C s 11 -0.194406 2 C s - 38 0.178755 5 C s 42 0.160013 5 C s + 38 0.178756 5 C s 42 0.160014 5 C s - Vector 21 Occ=2.000000D+00 E=-7.515464D-01 + Vector 21 Occ=2.000000D+00 E=-7.515465D-01 MO Center= 6.5D-01, 7.5D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.260527 5 C s 42 0.238985 5 C s - 20 -0.185998 3 C s 11 0.156218 2 C s + 38 0.260528 5 C s 42 0.238985 5 C s + 20 -0.185997 3 C s 11 0.156218 2 C s Vector 22 Occ=2.000000D+00 E=-6.832369D-01 MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 @@ -6618,7 +6627,7 @@ aspirin 96 0.172972 11 C s 84 0.168433 10 O px 85 -0.162503 10 O py - Vector 23 Occ=2.000000D+00 E=-6.482707D-01 + Vector 23 Occ=2.000000D+00 E=-6.482706D-01 MO Center= 5.5D-01, -1.6D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -6628,92 +6637,92 @@ aspirin MO Center= 6.7D-02, -7.0D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215256 7 C px 85 -0.187044 10 O py - 48 -0.166403 6 C px 11 0.150013 2 C s + 57 0.215256 7 C px 85 -0.187045 10 O py + 48 -0.166402 6 C px 11 0.150013 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914174D-01 + Vector 25 Occ=2.000000D+00 E=-5.914175D-01 MO Center= 1.3D-01, -3.0D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.195143 13 O py 58 -0.184970 7 C py - 85 -0.183488 10 O py 94 0.170963 11 C py - 48 0.152864 6 C px + 112 -0.195144 13 O py 58 0.184970 7 C py + 85 0.183487 10 O py 94 -0.170963 11 C py + 48 -0.152865 6 C px - Vector 26 Occ=2.000000D+00 E=-5.328151D-01 + Vector 26 Occ=2.000000D+00 E=-5.328152D-01 MO Center= 1.2D-01, -1.1D+00, -1.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.198098 11 C py 22 0.191824 3 C py - 13 -0.187173 2 C py 85 -0.185596 10 O py - 124 -0.159749 17 H s 48 0.153099 6 C px - 6 0.150723 1 C s + 94 -0.198098 11 C py 22 -0.191824 3 C py + 13 0.187172 2 C py 85 0.185595 10 O py + 124 0.159749 17 H s 48 -0.153099 6 C px + 6 -0.150723 1 C s - Vector 27 Occ=2.000000D+00 E=-5.092522D-01 + Vector 27 Occ=2.000000D+00 E=-5.092521D-01 MO Center= 2.8D-01, -7.5D-01, -2.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210406 8 O s 30 0.195229 4 C px - 57 -0.192411 7 C px 111 -0.166995 13 O px - 4 -0.164633 1 C py 12 0.159650 2 C px + 69 0.210405 8 O s 30 0.195229 4 C px + 57 -0.192412 7 C px 111 -0.166995 13 O px + 4 -0.164634 1 C py 12 0.159650 2 C px Vector 28 Occ=2.000000D+00 E=-4.989197D-01 MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.290096 12 C py 41 0.217498 5 C pz - 76 0.209053 9 O py 40 -0.198055 5 C py + 103 0.290096 12 C py 41 0.217497 5 C pz + 76 0.209054 9 O py 40 -0.198056 5 C py 105 0.171611 12 C s 101 0.166124 12 C s - 78 -0.164258 9 O s + 78 -0.164257 9 O s Vector 29 Occ=2.000000D+00 E=-4.863054D-01 MO Center= 5.0D-01, -2.9D-01, -5.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.202100 4 C px 126 0.161303 18 H s - 85 -0.158014 10 O py 113 0.155559 13 O pz - 31 -0.153799 4 C py 51 0.154188 6 C s - 97 -0.153190 11 C px + 85 -0.158013 10 O py 113 0.155558 13 O pz + 31 -0.153801 4 C py 51 0.154189 6 C s + 97 -0.153189 11 C px - Vector 30 Occ=2.000000D+00 E=-4.734170D-01 + Vector 30 Occ=2.000000D+00 E=-4.734169D-01 MO Center= 3.6D-01, 6.6D-01, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.280124 9 O s 77 0.242258 9 O pz 113 -0.215604 13 O pz 51 0.165797 6 C s - Vector 31 Occ=2.000000D+00 E=-4.707076D-01 + Vector 31 Occ=2.000000D+00 E=-4.707075D-01 MO Center= -9.9D-01, -5.9D-01, 6.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.257041 8 O s 84 0.240076 10 O px - 87 0.202047 10 O s 66 -0.197106 8 O px - 67 -0.193294 8 O py 31 -0.157621 4 C py - 65 0.155689 8 O s 92 -0.152506 11 C s + 69 0.257043 8 O s 84 0.240076 10 O px + 87 0.202048 10 O s 66 -0.197107 8 O px + 67 -0.193295 8 O py 31 -0.157621 4 C py + 65 0.155690 8 O s 92 -0.152506 11 C s 21 0.151544 3 C px - Vector 32 Occ=2.000000D+00 E=-4.600667D-01 + Vector 32 Occ=2.000000D+00 E=-4.600668D-01 MO Center= -7.4D-02, 1.1D+00, 2.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.245592 5 C px 102 0.217447 12 C px - 69 0.168681 8 O s 75 0.168050 9 O px + 39 0.245591 5 C px 102 0.217445 12 C px + 69 0.168682 8 O s 75 0.168048 9 O px - Vector 33 Occ=2.000000D+00 E=-4.533656D-01 + Vector 33 Occ=2.000000D+00 E=-4.533658D-01 MO Center= -1.3D+00, -2.5D-02, 2.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.301397 11 C pz 86 0.279680 10 O pz - 68 0.255945 8 O pz 90 0.177442 10 O pz + 95 0.301397 11 C pz 86 0.279679 10 O pz + 68 0.255947 8 O pz 90 0.177441 10 O pz 99 0.167453 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501692D-01 + Vector 34 Occ=2.000000D+00 E=-4.501693D-01 MO Center= 5.7D-01, -8.8D-01, -3.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.234662 1 C py 12 0.220740 2 C px - 13 0.196903 2 C py 122 0.191999 16 H s - 49 -0.169668 6 C py 3 0.167623 1 C px - 120 -0.167514 15 H s + 4 0.234662 1 C py 12 0.220742 2 C px + 13 0.196902 2 C py 122 0.192000 16 H s + 49 -0.169668 6 C py 3 0.167625 1 C px + 120 -0.167515 15 H s Vector 35 Occ=2.000000D+00 E=-4.190474D-01 MO Center= 4.8D-01, 2.7D+00, 1.5D-02, r^2= 6.2D+00 @@ -6722,387 +6731,387 @@ aspirin 41 0.335510 5 C pz 130 0.262393 20 H s 40 0.215861 5 C py 131 0.213048 20 H s - Vector 36 Occ=2.000000D+00 E=-4.091049D-01 + Vector 36 Occ=2.000000D+00 E=-4.091048D-01 MO Center= 5.0D-01, 2.5D-02, 2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.278052 9 O pz 104 -0.202359 12 C pz + 77 0.278053 9 O pz 104 -0.202360 12 C pz 113 0.192189 13 O pz 22 0.186052 3 C py - 81 0.155048 9 O pz + 81 0.155049 9 O pz Vector 37 Occ=2.000000D+00 E=-4.036663D-01 MO Center= -1.1D+00, 3.5D-01, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.282255 8 O px 84 0.282582 10 O px + 66 0.282256 8 O px 84 0.282582 10 O px 85 0.182611 10 O py 53 -0.179720 6 C py - 87 0.178987 10 O s 97 0.177088 11 C px - 70 0.170672 8 O px 51 -0.162362 6 C s + 87 0.178988 10 O s 97 0.177089 11 C px + 70 0.170672 8 O px 51 -0.162363 6 C s 93 -0.158934 11 C px 88 0.152195 10 O px - Vector 38 Occ=2.000000D+00 E=-3.934144D-01 + Vector 38 Occ=2.000000D+00 E=-3.934145D-01 MO Center= 7.5D-01, 3.4D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.241435 13 O px 39 -0.233621 5 C px - 21 -0.224123 3 C px 30 0.204357 4 C px - 3 0.193280 1 C px + 111 -0.241436 13 O px 39 0.233621 5 C px + 21 0.224123 3 C px 30 -0.204357 4 C px + 3 -0.193279 1 C px - Vector 39 Occ=2.000000D+00 E=-3.825422D-01 + Vector 39 Occ=2.000000D+00 E=-3.825423D-01 MO Center= 6.1D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.212639 4 C py 4 0.197092 1 C py + 31 0.212640 4 C py 4 0.197093 1 C py 22 -0.187181 3 C py 23 0.170837 3 C pz - 14 0.166804 2 C pz 13 -0.158600 2 C py - 124 0.157784 17 H s + 14 0.166804 2 C pz 13 -0.158601 2 C py + 124 0.157785 17 H s Vector 40 Occ=2.000000D+00 E=-3.692193D-01 MO Center= 2.7D-01, 3.9D-01, 2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.299979 9 O px 102 0.201448 12 C px - 79 0.190207 9 O px 57 -0.179866 7 C px - 30 -0.164311 4 C px 39 -0.163417 5 C px - 3 -0.159752 1 C px 21 0.157328 3 C px + 75 0.299978 9 O px 102 0.201448 12 C px + 79 0.190206 9 O px 57 -0.179867 7 C px + 30 -0.164312 4 C px 39 -0.163415 5 C px + 3 -0.159754 1 C px 21 0.157330 3 C px - Vector 41 Occ=2.000000D+00 E=-3.643033D-01 + Vector 41 Occ=2.000000D+00 E=-3.643032D-01 MO Center= 6.4D-01, -6.0D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.275309 13 O pz 117 0.189789 13 O pz 5 -0.184185 1 C pz 32 -0.184958 4 C pz - 112 -0.167479 13 O py 49 -0.155656 6 C py - 77 0.152118 9 O pz + 112 -0.167479 13 O py 49 -0.155655 6 C py + 77 0.152119 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.239606D-01 + Vector 42 Occ=2.000000D+00 E=-3.239605D-01 MO Center= -1.9D+00, 6.9D-02, -3.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.450002 10 O pz 68 -0.382236 8 O pz - 90 0.352456 10 O pz 72 -0.270053 8 O pz - 111 0.153886 13 O px + 86 0.450004 10 O pz 68 -0.382235 8 O pz + 90 0.352457 10 O pz 72 -0.270053 8 O pz + 111 0.153885 13 O px - Vector 43 Occ=2.000000D+00 E=-3.111160D-01 + Vector 43 Occ=2.000000D+00 E=-3.111159D-01 MO Center= 4.5D-01, 9.3D-01, 9.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.470915 13 O px 75 -0.350612 9 O px - 115 0.350018 13 O px 79 -0.251388 9 O px - 86 -0.164015 10 O pz + 111 0.470915 13 O px 75 -0.350613 9 O px + 115 0.350018 13 O px 79 -0.251389 9 O px + 86 -0.164014 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.879552D-01 + Vector 44 Occ=2.000000D+00 E=-2.879551D-01 MO Center= -1.7D+00, -1.2D-01, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.424781 8 O py 76 -0.295012 9 O py - 71 0.280697 8 O py 66 -0.273199 8 O px - 51 0.239281 6 C s 85 0.201330 10 O py - 98 0.196533 11 C py 89 0.193124 10 O py - 80 -0.190263 9 O py 52 -0.172321 6 C px + 67 0.424784 8 O py 76 -0.295007 9 O py + 71 0.280699 8 O py 66 -0.273199 8 O px + 51 0.239283 6 C s 85 0.201332 10 O py + 98 0.196535 11 C py 89 0.193126 10 O py + 80 -0.190259 9 O py 52 -0.172322 6 C px - Vector 45 Occ=2.000000D+00 E=-2.848872D-01 + Vector 45 Occ=2.000000D+00 E=-2.848870D-01 MO Center= -2.7D-01, 8.4D-01, 7.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.472090 9 O py 80 0.305371 9 O py - 67 0.258398 8 O py 42 -0.197707 5 C s - 114 0.185679 13 O s 71 0.173715 8 O py - 66 -0.172030 8 O px 107 0.150921 12 C py + 76 0.472092 9 O py 80 0.305373 9 O py + 67 0.258394 8 O py 42 -0.197708 5 C s + 114 0.185679 13 O s 71 0.173713 8 O py + 66 -0.172025 8 O px 107 0.150922 12 C py Vector 46 Occ=2.000000D+00 E=-2.736425D-01 MO Center= 3.8D-01, -1.5D+00, -4.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318428 6 C pz 32 -0.290758 4 C pz - 14 -0.245745 2 C pz 5 0.237418 1 C pz - 54 0.234552 6 C pz 68 -0.221682 8 O pz - 36 -0.206544 4 C pz 18 -0.171660 2 C pz - 72 -0.162516 8 O pz 9 0.154517 1 C pz + 50 -0.318427 6 C pz 32 0.290758 4 C pz + 14 0.245746 2 C pz 5 -0.237418 1 C pz + 54 -0.234552 6 C pz 68 0.221681 8 O pz + 36 0.206544 4 C pz 18 0.171660 2 C pz + 72 0.162515 8 O pz 9 -0.154517 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.618745D-01 + Vector 47 Occ=2.000000D+00 E=-2.618746D-01 MO Center= 7.3D-01, -9.0D-01, -1.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293159 3 C pz 59 -0.288597 7 C pz - 113 0.244104 13 O pz 14 -0.218978 2 C pz - 27 0.211770 3 C pz 117 0.200823 13 O pz + 23 0.293159 3 C pz 59 -0.288598 7 C pz + 113 0.244104 13 O pz 14 -0.218977 2 C pz + 27 0.211770 3 C pz 117 0.200822 13 O pz 5 0.195154 1 C pz 63 -0.174655 7 C pz - 76 0.167895 9 O py 18 -0.166128 2 C pz + 76 0.167893 9 O py 18 -0.166128 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.442778D-02 + Vector 48 Occ=0.000000D+00 E=-6.442750D-02 MO Center= -4.3D-01, -1.1D+00, -2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.331753 11 C pz 36 0.321591 4 C pz - 54 0.282583 6 C pz 32 0.277697 4 C pz - 68 -0.275810 8 O pz 72 -0.265236 8 O pz - 9 -0.251357 1 C pz 99 0.246677 11 C pz + 95 0.331751 11 C pz 36 0.321592 4 C pz + 54 0.282584 6 C pz 32 0.277697 4 C pz + 68 -0.275809 8 O pz 72 -0.265236 8 O pz + 9 -0.251357 1 C pz 99 0.246676 11 C pz 59 -0.230888 7 C pz 63 -0.227808 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.885830D-02 + Vector 49 Occ=0.000000D+00 E=-1.885827D-02 MO Center= 8.0D-01, -8.8D-01, 2.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.389636 2 C pz 9 0.383613 1 C pz - 27 -0.357731 3 C pz 63 -0.325635 7 C pz + 27 -0.357732 3 C pz 63 -0.325635 7 C pz 59 -0.305288 7 C pz 14 0.295738 2 C pz 5 0.291134 1 C pz 23 -0.268422 3 C pz - 102 0.238769 12 C px 106 0.216446 12 C px + 102 0.238769 12 C px 106 0.216445 12 C px - Vector 50 Occ=0.000000D+00 E=-7.107357D-03 + Vector 50 Occ=0.000000D+00 E=-7.107397D-03 MO Center= 5.8D-01, 1.4D+00, 3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.513395 12 C px 106 0.433084 12 C px + 102 0.513396 12 C px 106 0.433084 12 C px 79 -0.364499 9 O px 75 -0.360187 9 O px - 129 0.323457 19 H s 133 -0.305073 21 H s + 129 0.323457 19 H s 133 -0.305074 21 H s 15 0.220611 2 C s 61 -0.213901 7 C px 111 -0.206609 13 O px 27 0.195220 3 C pz - Vector 51 Occ=0.000000D+00 E= 3.949669D-02 + Vector 51 Occ=0.000000D+00 E= 3.949703D-02 MO Center= -2.7D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.454534 4 C pz 95 -0.446965 11 C pz + 36 0.454533 4 C pz 95 -0.446965 11 C pz 99 -0.430273 11 C pz 27 -0.333704 3 C pz - 54 0.316772 6 C pz 18 -0.308242 2 C pz - 32 0.291655 4 C pz 72 0.275822 8 O pz - 50 0.258780 6 C pz 68 0.253660 8 O pz + 54 0.316770 6 C pz 18 -0.308243 2 C pz + 32 0.291655 4 C pz 72 0.275823 8 O pz + 50 0.258779 6 C pz 68 0.253660 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.980989D-02 + Vector 52 Occ=0.000000D+00 E= 5.981027D-02 MO Center= -2.6D+00, 1.0D+00, -1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.328569 14 H s 87 -0.824478 10 O s - 96 0.502757 11 C s 88 0.442796 10 O px - 52 0.434657 6 C px 60 -0.381801 7 C s - 42 -0.341974 5 C s 129 0.330308 19 H s - 84 0.277062 10 O px 51 -0.272989 6 C s + 119 1.328568 14 H s 87 -0.824478 10 O s + 96 0.502761 11 C s 88 0.442795 10 O px + 52 0.434659 6 C px 60 -0.381804 7 C s + 42 -0.341976 5 C s 129 0.330312 19 H s + 84 0.277060 10 O px 51 -0.272991 6 C s - Vector 53 Occ=0.000000D+00 E= 8.482640D-02 + Vector 53 Occ=0.000000D+00 E= 8.482629D-02 MO Center= 1.4D+00, -1.3D+00, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.976144 18 H s 123 0.838252 16 H s - 33 -0.806734 4 C s 125 0.744693 17 H s - 24 -0.665131 3 C s 42 0.524045 5 C s - 15 -0.493827 2 C s 121 0.494070 15 H s - 114 0.446706 13 O s 6 -0.436433 1 C s + 127 0.976140 18 H s 123 0.838250 16 H s + 33 -0.806730 4 C s 125 0.744687 17 H s + 24 -0.665128 3 C s 42 0.524054 5 C s + 15 -0.493825 2 C s 121 0.494068 15 H s + 114 0.446709 13 O s 6 -0.436433 1 C s Vector 54 Occ=0.000000D+00 E= 1.097039D-01 MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.141239 5 C s 133 -1.166559 21 H s - 131 -0.961666 20 H s 129 -0.831957 19 H s - 105 -0.662401 12 C s 114 0.452249 13 O s - 123 -0.429285 16 H s 125 -0.352588 17 H s - 119 0.335715 14 H s 62 -0.305150 7 C py + 42 2.141236 5 C s 133 -1.166556 21 H s + 131 -0.961668 20 H s 129 -0.831954 19 H s + 105 -0.662400 12 C s 114 0.452248 13 O s + 123 -0.429284 16 H s 125 -0.352594 17 H s + 119 0.335719 14 H s 62 -0.305148 7 C py - Vector 55 Occ=0.000000D+00 E= 1.283042D-01 + Vector 55 Occ=0.000000D+00 E= 1.283041D-01 MO Center= 7.9D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.050283 17 H s 133 -0.756763 21 H s - 24 -0.736394 3 C s 45 -0.715547 5 C pz - 129 -0.719112 19 H s 131 0.615006 20 H s - 114 -0.582565 13 O s 26 0.505422 3 C py - 127 0.468603 18 H s 123 -0.449922 16 H s + 125 1.050283 17 H s 133 -0.756767 21 H s + 24 -0.736394 3 C s 45 -0.715546 5 C pz + 129 -0.719114 19 H s 131 0.615000 20 H s + 114 -0.582564 13 O s 26 0.505422 3 C py + 127 0.468602 18 H s 123 -0.449917 16 H s - Vector 56 Occ=0.000000D+00 E= 1.405800D-01 + Vector 56 Occ=0.000000D+00 E= 1.405799D-01 MO Center= 1.0D+00, -1.1D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.249525 16 H s 24 0.981033 3 C s - 121 -0.931103 15 H s 15 -0.903727 2 C s - 125 -0.824478 17 H s 33 -0.616403 4 C s - 129 -0.616813 19 H s 127 0.588584 18 H s - 6 0.583689 1 C s 7 -0.573369 1 C px + 123 1.249522 16 H s 24 0.981036 3 C s + 121 -0.931106 15 H s 15 -0.903726 2 C s + 125 -0.824483 17 H s 33 -0.616410 4 C s + 129 -0.616806 19 H s 127 0.588592 18 H s + 6 0.583695 1 C s 7 -0.573370 1 C px - Vector 57 Occ=0.000000D+00 E= 1.498900D-01 + Vector 57 Occ=0.000000D+00 E= 1.498902D-01 MO Center= 4.4D-01, -9.3D-01, -4.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.725483 12 C s 127 -0.534668 18 H s - 54 0.522144 6 C pz 33 0.509225 4 C s - 131 -0.500773 20 H s 9 -0.480552 1 C pz - 27 0.426683 3 C pz 44 0.417792 5 C py - 121 0.407043 15 H s 36 -0.392793 4 C pz + 105 0.725490 12 C s 127 -0.534661 18 H s + 54 0.522145 6 C pz 33 0.509221 4 C s + 131 -0.500787 20 H s 9 -0.480551 1 C pz + 27 0.426681 3 C pz 44 0.417800 5 C py + 121 0.407034 15 H s 36 -0.392793 4 C pz - Vector 58 Occ=0.000000D+00 E= 1.600947D-01 + Vector 58 Occ=0.000000D+00 E= 1.600946D-01 MO Center= 5.9D-01, 1.5D+00, 8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.405565 20 H s 133 -0.773176 21 H s - 6 -0.724416 1 C s 44 -0.706925 5 C py - 121 0.698587 15 H s 127 -0.655032 18 H s - 45 -0.634306 5 C pz 96 0.613199 11 C s - 15 -0.533994 2 C s 105 -0.529786 12 C s + 131 1.405562 20 H s 133 -0.773162 21 H s + 6 -0.724428 1 C s 44 -0.706922 5 C py + 121 0.698591 15 H s 127 -0.655052 18 H s + 45 -0.634308 5 C pz 96 0.613196 11 C s + 15 -0.533987 2 C s 105 -0.529781 12 C s Vector 59 Occ=0.000000D+00 E= 1.657561D-01 MO Center= 1.6D+00, -1.2D-02, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.409482 18 H s 129 1.044785 19 H s - 123 -1.006581 16 H s 16 0.912451 2 C px - 34 -0.911322 4 C px 33 -0.905539 4 C s - 43 0.821917 5 C px 6 0.811494 1 C s - 133 -0.715828 21 H s 125 -0.692065 17 H s + 127 1.409478 18 H s 129 1.044778 19 H s + 123 -1.006594 16 H s 16 0.912461 2 C px + 34 -0.911323 4 C px 33 -0.905533 4 C s + 43 0.821916 5 C px 6 0.811483 1 C s + 133 -0.715829 21 H s 125 -0.692072 17 H s Vector 60 Occ=0.000000D+00 E= 1.725147D-01 MO Center= 9.8D-01, 1.7D+00, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.139941 19 H s 133 -1.051054 21 H s - 123 0.973673 16 H s 43 0.945603 5 C px - 127 -0.738938 18 H s 16 -0.693539 2 C px - 125 0.610751 17 H s 34 0.561516 4 C px - 62 0.559293 7 C py 105 0.544568 12 C s + 129 1.139954 19 H s 133 -1.051064 21 H s + 123 0.973666 16 H s 43 0.945614 5 C px + 127 -0.738927 18 H s 16 -0.693532 2 C px + 125 0.610742 17 H s 34 0.561509 4 C px + 62 0.559287 7 C py 105 0.544563 12 C s Vector 61 Occ=0.000000D+00 E= 1.832918D-01 MO Center= -3.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.458272 15 H s 125 -1.124970 17 H s - 15 -1.056734 2 C s 60 0.989897 7 C s - 105 0.964845 12 C s 24 0.912184 3 C s - 8 0.799299 1 C py 26 -0.772803 3 C py - 7 0.694676 1 C px 35 0.673525 4 C py + 121 1.458284 15 H s 125 -1.124970 17 H s + 15 -1.056740 2 C s 60 0.989897 7 C s + 105 0.964839 12 C s 24 0.912186 3 C s + 8 0.799302 1 C py 26 -0.772802 3 C py + 7 0.694679 1 C px 35 0.673523 4 C py - Vector 62 Occ=0.000000D+00 E= 2.152005D-01 + Vector 62 Occ=0.000000D+00 E= 2.152010D-01 MO Center= -1.1D+00, -1.3D-01, -2.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.069268 11 C s 6 1.197489 1 C s - 105 0.994262 12 C s 52 0.849153 6 C px - 33 -0.785006 4 C s 121 -0.740822 15 H s - 51 -0.635079 6 C s 89 0.617129 10 O py - 87 -0.569088 10 O s 25 0.497670 3 C px + 96 2.069242 11 C s 6 1.197485 1 C s + 105 0.994337 12 C s 52 0.849152 6 C px + 33 -0.785000 4 C s 121 -0.740802 15 H s + 51 -0.635074 6 C s 89 0.617118 10 O py + 87 -0.569079 10 O s 25 0.497676 3 C px - Vector 63 Occ=0.000000D+00 E= 2.292847D-01 + Vector 63 Occ=0.000000D+00 E= 2.292846D-01 MO Center= 1.7D-01, 1.5D+00, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.045920 12 C s 42 -1.333078 5 C s - 44 1.051003 5 C py 24 -0.854357 3 C s - 96 -0.852101 11 C s 45 -0.757040 5 C pz - 107 0.745008 12 C py 15 0.594176 2 C s - 60 -0.579893 7 C s 116 -0.511532 13 O py + 105 2.045883 12 C s 42 -1.333068 5 C s + 44 1.050992 5 C py 24 -0.854354 3 C s + 96 -0.852172 11 C s 45 -0.757028 5 C pz + 107 0.745005 12 C py 15 0.594167 2 C s + 60 -0.579879 7 C s 116 -0.511523 13 O py - Vector 64 Occ=0.000000D+00 E= 2.404236D-01 + Vector 64 Occ=0.000000D+00 E= 2.404239D-01 MO Center= 1.4D-01, -7.7D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.168719 7 C s 33 -1.084105 4 C s - 51 -1.021890 6 C s 16 0.979046 2 C px - 26 0.963184 3 C py 125 0.836829 17 H s - 17 -0.705983 2 C py 62 -0.698205 7 C py - 98 -0.669818 11 C py 69 -0.606350 8 O s + 60 2.168718 7 C s 33 -1.084114 4 C s + 51 -1.021889 6 C s 16 0.979047 2 C px + 26 0.963185 3 C py 125 0.836828 17 H s + 17 -0.705989 2 C py 62 -0.698209 7 C py + 98 -0.669816 11 C py 69 -0.606353 8 O s - Vector 65 Occ=0.000000D+00 E= 2.689012D-01 + Vector 65 Occ=0.000000D+00 E= 2.689017D-01 MO Center= 4.1D-01, 1.1D+00, 7.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.534178 12 C py 42 -1.416128 5 C s - 44 0.994063 5 C py 6 0.778586 1 C s - 53 0.767522 6 C py 78 0.725069 9 O s - 24 0.713251 3 C s 8 0.669019 1 C py - 123 0.617120 16 H s 108 -0.604946 12 C pz + 107 -1.534173 12 C py 42 1.416114 5 C s + 44 -0.994051 5 C py 6 -0.778605 1 C s + 53 -0.767529 6 C py 78 -0.725063 9 O s + 24 -0.713251 3 C s 8 -0.669022 1 C py + 123 -0.617124 16 H s 108 0.604927 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.803158D-01 + Vector 66 Occ=0.000000D+00 E= 2.803165D-01 MO Center= 1.9D-02, -1.1D+00, 4.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.970083 4 C s 6 -1.468254 1 C s - 25 -1.384307 3 C px 96 1.105223 11 C s - 17 1.002990 2 C py 34 -0.965614 4 C px - 69 -0.868197 8 O s 97 -0.842909 11 C px - 51 0.814544 6 C s 7 -0.636694 1 C px + 33 1.970074 4 C s 6 -1.468233 1 C s + 25 -1.384302 3 C px 96 1.105258 11 C s + 17 1.002985 2 C py 34 -0.965604 4 C px + 69 -0.868200 8 O s 97 -0.842902 11 C px + 51 0.814520 6 C s 7 -0.636706 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122614D-01 + Vector 67 Occ=0.000000D+00 E= 3.122611D-01 MO Center= 7.4D-01, -5.5D-01, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.400974 3 C s 108 1.438012 12 C pz - 7 -1.370879 1 C px 78 -1.259944 9 O s - 35 1.099008 4 C py 26 1.039900 3 C py - 53 1.015617 6 C py 8 0.966719 1 C py - 15 -0.952984 2 C s 17 0.917962 2 C py + 24 2.400944 3 C s 108 1.438037 12 C pz + 7 -1.370855 1 C px 78 -1.259966 9 O s + 35 1.098963 4 C py 26 1.039886 3 C py + 53 1.015642 6 C py 8 0.966749 1 C py + 15 -0.952908 2 C s 17 0.917940 2 C py Vector 68 Occ=0.000000D+00 E= 3.175519D-01 MO Center= 5.2D-01, -1.1D+00, -4.9D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.425075 2 C s 35 -1.407543 4 C py - 6 1.287095 1 C s 97 -1.275163 11 C px - 8 1.163624 1 C py 16 -1.069769 2 C px - 51 -1.044228 6 C s 53 1.040989 6 C py - 61 -1.018668 7 C px 52 -0.983015 6 C px + 15 2.425102 2 C s 35 -1.407579 4 C py + 6 1.287091 1 C s 97 -1.275155 11 C px + 8 1.163590 1 C py 16 -1.069760 2 C px + 51 -1.044212 6 C s 53 1.040951 6 C py + 61 -1.018671 7 C px 52 -0.983016 6 C px - Vector 69 Occ=0.000000D+00 E= 3.372898D-01 + Vector 69 Occ=0.000000D+00 E= 3.372895D-01 MO Center= 4.4D-01, 4.6D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.127583 7 C s 108 1.988691 12 C pz - 53 -1.428785 6 C py 8 -1.413838 1 C py - 51 1.377026 6 C s 78 -1.351022 9 O s - 24 -1.091211 3 C s 6 -0.932929 1 C s - 116 0.927076 13 O py 17 -0.867750 2 C py + 60 2.127582 7 C s 108 1.988682 12 C pz + 53 -1.428797 6 C py 8 -1.413852 1 C py + 51 1.377024 6 C s 78 -1.351014 9 O s + 24 -1.091210 3 C s 6 -0.932932 1 C s + 116 0.927073 13 O py 17 -0.867737 2 C py - Vector 70 Occ=0.000000D+00 E= 3.597195D-01 + Vector 70 Occ=0.000000D+00 E= 3.597200D-01 MO Center= -3.3D-01, -7.0D-01, -9.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.881195 6 C s 97 -1.928294 11 C px - 33 -1.668868 4 C s 52 -1.530465 6 C px - 96 -1.477469 11 C s 17 -1.441890 2 C py - 61 1.104160 7 C px 53 0.772363 6 C py - 60 0.717195 7 C s 98 0.715652 11 C py + 51 2.881209 6 C s 97 -1.928300 11 C px + 33 -1.668868 4 C s 52 -1.530459 6 C px + 96 -1.477444 11 C s 17 -1.441891 2 C py + 61 1.104161 7 C px 53 0.772359 6 C py + 60 0.717193 7 C s 98 0.715663 11 C py - Vector 71 Occ=0.000000D+00 E= 3.919730D-01 + Vector 71 Occ=0.000000D+00 E= 3.919728D-01 MO Center= 1.1D-01, -1.2D+00, -3.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.296297 1 C s 60 -2.198222 7 C s - 51 2.074182 6 C s 25 2.005315 3 C px - 98 -1.374780 11 C py 69 -1.326443 8 O s - 35 1.243887 4 C py 61 1.220679 7 C px - 52 1.176501 6 C px 53 1.168535 6 C py + 6 2.296300 1 C s 60 -2.198239 7 C s + 51 2.074171 6 C s 25 2.005305 3 C px + 98 -1.374782 11 C py 69 -1.326451 8 O s + 35 1.243886 4 C py 61 1.220674 7 C px + 52 1.176505 6 C px 53 1.168545 6 C py Vector 72 Occ=0.000000D+00 E= 4.919786D-01 MO Center= 2.4D-01, -1.2D+00, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.421847 1 C s 15 -2.280894 2 C s - 53 2.225362 6 C py 24 -1.995424 3 C s - 33 1.980504 4 C s 8 1.660795 1 C py - 16 1.646716 2 C px 34 -1.621523 4 C px - 62 -1.621613 7 C py 26 -1.486157 3 C py + 6 2.421853 1 C s 15 -2.280905 2 C s + 53 2.225374 6 C py 24 -1.995424 3 C s + 33 1.980504 4 C s 8 1.660805 1 C py + 16 1.646726 2 C px 34 -1.621528 4 C px + 62 -1.621616 7 C py 26 -1.486159 3 C py Vector 73 Occ=0.000000D+00 E= 4.990309D-01 MO Center= 2.8D-01, -4.6D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.314607 6 C py 6 2.072210 1 C s - 15 -1.929679 2 C s 61 1.876770 7 C px - 8 1.770582 1 C py 24 -1.727208 3 C s - 34 -1.693787 4 C px 16 1.587803 2 C px - 33 1.584111 4 C s 26 -1.370679 3 C py + 53 2.314597 6 C py 6 2.072188 1 C s + 15 -1.929661 2 C s 61 1.876775 7 C px + 8 1.770576 1 C py 24 -1.727184 3 C s + 34 -1.693773 4 C px 16 1.587797 2 C px + 33 1.584084 4 C s 26 -1.370663 3 C py - Vector 74 Occ=0.000000D+00 E= 5.110386D-01 + Vector 74 Occ=0.000000D+00 E= 5.110385D-01 MO Center= 2.9D-01, 2.2D-01, 1.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.414295 6 C px 6 -1.396848 1 C s - 33 -1.313256 4 C s 15 1.251001 2 C s - 24 1.195148 3 C s 7 -1.162559 1 C px - 60 -1.147415 7 C s 35 -1.094590 4 C py - 62 1.000052 7 C py 26 0.902800 3 C py + 52 -1.414298 6 C px 6 1.396862 1 C s + 33 1.313272 4 C s 15 -1.251022 2 C s + 24 -1.195159 3 C s 7 1.162557 1 C px + 60 1.147422 7 C s 35 1.094584 4 C py + 62 -1.000063 7 C py 26 -0.902810 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=263716864 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=263716864 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -7115,13 +7124,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03747753 y = -0.02477472 z = 0.07894931 + x = -0.03747604 y = -0.02477491 z = 0.07894742 moments of inertia (a.u.) ------------------ - 2479.290991187015 36.932036531586 45.471755528762 - 36.932036531586 1607.358294236744 -44.852670346660 - 45.471755528762 -44.852670346660 3694.126115618603 + 2479.289398600393 36.933960546330 45.470949152499 + 36.933960546330 1607.357627035053 -44.850821222106 + 45.470949152499 -44.850821222106 3694.123747255800 Multipole analysis of the density --------------------------------- @@ -7130,16 +7139,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.683212 0.115205 0.115205 0.452803 - 1 0 1 0 0.255539 -0.072858 -0.072858 0.401256 - 1 0 0 1 -0.768123 -3.233697 -3.233697 5.699271 + 1 1 0 0 0.683207 0.115140 0.115140 0.452926 + 1 0 1 0 0.255539 -0.072851 -0.072851 0.401241 + 1 0 0 1 -0.768121 -3.233616 -3.233616 5.699112 - 2 2 0 0 -51.894749 -405.608626 -405.608626 759.322502 - 2 1 1 0 -6.582473 12.351561 12.351561 -31.285595 - 2 1 0 1 -0.147019 13.520081 13.520081 -27.187180 - 2 0 2 0 -44.876933 -661.729570 -661.729570 1278.582208 - 2 0 1 1 -2.991493 -6.567568 -6.567568 10.143644 - 2 0 0 2 -60.341598 -81.826640 -81.826640 103.311683 + 2 2 0 0 -51.894745 -405.608428 -405.608428 759.322111 + 2 1 1 0 -6.582453 12.352097 12.352097 -31.286647 + 2 1 0 1 -0.147025 13.519856 13.519856 -27.186738 + 2 0 2 0 -44.876858 -661.729165 -661.729165 1278.581472 + 2 0 1 1 -2.991483 -6.567103 -6.567103 10.142722 + 2 0 0 2 -60.341595 -81.826645 -81.826645 103.311695 Parallel integral file used 503 records with 0 large values @@ -7160,27 +7169,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33693588 -2.33016375 0.17873639 - 2 C 6.0000 1.96314973 -0.84808374 -0.34676970 - 3 C 6.0000 0.90140736 -2.96504894 0.15547605 - 4 C 6.0000 2.05757129 -2.22069311 -0.10895922 - 5 C 6.0000 0.48589828 3.48555958 -0.28993790 - 6 C 6.0000 -0.45782242 -0.94444243 -0.05852498 - 7 C 6.0000 0.71864040 -0.21576266 -0.32497213 - 8 O 8.0000 -2.83811852 -1.06775209 0.26403869 - 9 O 8.0000 0.54055455 1.86133911 1.53551679 - 10 O 8.0000 -1.93444084 0.95903065 -0.24002185 - 11 C 6.0000 -1.82771290 -0.39412638 0.00683046 - 12 C 6.0000 0.56858668 2.13104630 0.34075642 - 13 O 8.0000 0.69487510 1.15119408 -0.65872460 - 14 H 1.0000 -2.88035303 1.21554688 -0.16114267 - 15 H 1.0000 -1.24910864 -2.87860171 0.38471616 - 16 H 1.0000 2.83951540 -0.24886027 -0.56280758 - 17 H 1.0000 0.96801164 -4.03086311 0.34395434 - 18 H 1.0000 3.02855654 -2.70427376 -0.12995521 - 19 H 1.0000 -0.36294100 3.50746932 -0.97992874 - 20 H 1.0000 0.37043868 4.24830411 0.47988619 - 21 H 1.0000 1.38583567 3.68341082 -0.88108266 + 1 C 6.0000 -0.33693593 -2.33016342 0.17873972 + 2 C 6.0000 1.96314969 -0.84808518 -0.34677259 + 3 C 6.0000 0.90140752 -2.96504946 0.15547926 + 4 C 6.0000 2.05757162 -2.22069385 -0.10895936 + 5 C 6.0000 0.48589550 3.48556067 -0.28993597 + 6 C 6.0000 -0.45782083 -0.94444249 -0.05852492 + 7 C 6.0000 0.71864140 -0.21576326 -0.32497433 + 8 O 8.0000 -2.83811617 -1.06774584 0.26403863 + 9 O 8.0000 0.54055940 1.86133210 1.53551379 + 10 O 8.0000 -1.93444123 0.95903077 -0.24002785 + 11 C 6.0000 -1.82771073 -0.39412440 0.00682907 + 12 C 6.0000 0.56858732 2.13104522 0.34075427 + 13 O 8.0000 0.69487550 1.15119431 -0.65872738 + 14 H 1.0000 -2.88035244 1.21554719 -0.16114932 + 15 H 1.0000 -1.24910766 -2.87860135 0.38472146 + 16 H 1.0000 2.83951602 -0.24886325 -0.56281256 + 17 H 1.0000 0.96801017 -4.03086357 0.34395987 + 18 H 1.0000 3.02855690 -2.70427520 -0.12995549 + 19 H 1.0000 -0.36294648 3.50747276 -0.97992285 + 20 H 1.0000 0.37043686 4.24830159 0.47989176 + 21 H 1.0000 1.38583166 3.68341555 -0.88108096 Atomic Mass ----------- @@ -7190,13 +7199,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 777.2344810987 + Effective nuclear repulsion energy (a.u.) 777.2346274364 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4528026606 0.4012557376 5.6992705990 + 0.4529264735 0.4012406072 5.6991117746 NWChem DFT Module @@ -7209,7 +7218,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495418816610 + Total DFT energy = -648.495418856208 @@ -7230,39 +7239,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.636716 -4.403371 0.337763 0.001491 -0.001694 -0.000305 - 2 C 3.709815 -1.602646 -0.655300 0.000335 -0.000746 0.000894 - 3 C 1.703413 -5.603130 0.293807 0.000130 0.000745 -0.000231 - 4 C 3.888246 -4.196501 -0.205903 -0.000547 -0.000501 0.000212 - 5 C 0.918215 6.586753 -0.547903 -0.000009 0.000415 0.001844 - 6 C -0.865159 -1.784737 -0.110596 -0.001331 0.001469 -0.000683 - 7 C 1.358033 -0.407732 -0.614108 0.001632 0.001879 -0.000353 - 8 O -5.363266 -2.017759 0.498961 -0.001538 -0.001160 0.000902 - 9 O 1.021500 3.517421 2.901706 -0.000552 0.000318 -0.000034 - 10 O -3.655563 1.812305 -0.453576 0.002196 0.000070 0.000091 - 11 C -3.453877 -0.744791 0.012908 0.001249 0.000684 -0.000623 - 12 C 1.074473 4.027094 0.643936 0.001784 0.000010 -0.000811 - 13 O 1.313124 2.175441 -1.244809 -0.003266 -0.001668 0.000180 - 14 H -5.443078 2.297051 -0.304515 -0.000980 -0.000006 -0.000137 - 15 H -2.360473 -5.439768 0.727008 -0.000699 0.000403 0.000041 - 16 H 5.365906 -0.470278 -1.063552 -0.000226 0.000320 -0.000161 - 17 H 1.829277 -7.617227 0.649979 0.000104 -0.000094 0.000137 - 18 H 5.723142 -5.110336 -0.245580 0.000094 -0.000028 -0.000086 - 19 H -0.685859 6.628156 -1.851797 0.000526 -0.000465 -0.000513 - 20 H 0.700028 8.028131 0.906853 -0.000069 0.000308 -0.000050 - 21 H 2.618850 6.960637 -1.665005 -0.000323 -0.000258 -0.000312 + 1 C -0.636717 -4.403370 0.337769 0.001490 -0.001694 -0.000305 + 2 C 3.709815 -1.602649 -0.655305 0.000334 -0.000746 0.000894 + 3 C 1.703413 -5.603131 0.293813 0.000131 0.000744 -0.000231 + 4 C 3.888247 -4.196503 -0.205903 -0.000547 -0.000500 0.000212 + 5 C 0.918209 6.586755 -0.547900 -0.000009 0.000415 0.001843 + 6 C -0.865156 -1.784738 -0.110596 -0.001331 0.001469 -0.000683 + 7 C 1.358035 -0.407733 -0.614112 0.001632 0.001878 -0.000353 + 8 O -5.363262 -2.017747 0.498961 -0.001536 -0.001157 0.000901 + 9 O 1.021509 3.517408 2.901700 -0.000551 0.000317 -0.000034 + 10 O -3.655564 1.812305 -0.453587 0.002194 0.000068 0.000091 + 11 C -3.453872 -0.744787 0.012905 0.001248 0.000682 -0.000622 + 12 C 1.074474 4.027092 0.643932 0.001784 0.000011 -0.000812 + 13 O 1.313124 2.175442 -1.244814 -0.003266 -0.001668 0.000181 + 14 H -5.443077 2.297051 -0.304528 -0.000979 -0.000006 -0.000137 + 15 H -2.360471 -5.439768 0.727018 -0.000699 0.000403 0.000041 + 16 H 5.365907 -0.470283 -1.063562 -0.000226 0.000320 -0.000161 + 17 H 1.829274 -7.617228 0.649990 0.000104 -0.000094 0.000137 + 18 H 5.723143 -5.110339 -0.245580 0.000094 -0.000028 -0.000086 + 19 H -0.685869 6.628162 -1.851786 0.000526 -0.000465 -0.000513 + 20 H 0.700024 8.028126 0.906864 -0.000069 0.000308 -0.000050 + 21 H 2.618842 6.960646 -1.665002 -0.000323 -0.000258 -0.000312 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.47 | + | CPU | 0.07 | 15.82 | ---------------------------------------- - | WALL | 0.07 | 17.47 | + | WALL | 0.07 | 15.88 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -648.49541882 -1.1D-04 0.00207 0.00040 0.02964 0.08586 588.9 +@ 4 -648.49541886 -1.1D-04 0.00207 0.00040 0.02962 0.08580 601.8 @@ -7291,82 +7300,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47774 -0.00100 16 Stretch 7 13 1.40731 -0.00134 17 Stretch 8 11 1.24131 0.00207 - 18 Stretch 9 12 1.22514 -0.00009 + 18 Stretch 9 12 1.22515 -0.00009 19 Stretch 10 11 1.37962 -0.00003 - 20 Stretch 10 14 0.98325 0.00093 + 20 Stretch 10 14 0.98324 0.00093 21 Stretch 12 13 1.40535 0.00019 - 22 Bend 1 3 4 119.69023 0.00007 - 23 Bend 1 3 17 120.00571 0.00001 - 24 Bend 1 6 7 117.90751 -0.00007 + 22 Bend 1 3 4 119.69020 0.00007 + 23 Bend 1 3 17 120.00564 0.00001 + 24 Bend 1 6 7 117.90759 -0.00007 25 Bend 1 6 11 115.95682 0.00060 - 26 Bend 2 4 3 119.92810 0.00007 - 27 Bend 2 4 18 119.69595 -0.00006 - 28 Bend 2 7 6 120.85871 -0.00011 - 29 Bend 2 7 13 116.82591 0.00075 - 30 Bend 3 1 6 121.42476 -0.00003 - 31 Bend 3 1 15 121.40234 0.00040 - 32 Bend 3 4 18 120.37595 -0.00002 - 33 Bend 4 2 7 120.19011 0.00006 - 34 Bend 4 2 16 121.53300 0.00019 - 35 Bend 4 3 17 120.30390 -0.00008 - 36 Bend 5 12 9 127.51811 -0.00030 - 37 Bend 5 12 13 109.65311 0.00016 - 38 Bend 6 1 15 117.17225 -0.00037 - 39 Bend 6 7 13 122.20684 -0.00064 - 40 Bend 6 11 8 124.16979 0.00036 - 41 Bend 6 11 10 115.40794 -0.00091 - 42 Bend 7 2 16 118.27310 -0.00025 - 43 Bend 7 6 11 126.13456 -0.00053 - 44 Bend 7 13 12 120.66969 0.00021 - 45 Bend 8 11 10 120.42223 0.00055 - 46 Bend 9 12 13 122.82827 0.00014 - 47 Bend 11 10 14 108.41824 -0.00021 - 48 Bend 12 5 19 109.07382 -0.00026 - 49 Bend 12 5 20 109.97689 0.00037 + 26 Bend 2 4 3 119.92809 0.00007 + 27 Bend 2 4 18 119.69598 -0.00006 + 28 Bend 2 7 6 120.85866 -0.00011 + 29 Bend 2 7 13 116.82597 0.00075 + 30 Bend 3 1 6 121.42471 -0.00003 + 31 Bend 3 1 15 121.40228 0.00040 + 32 Bend 3 4 18 120.37592 -0.00002 + 33 Bend 4 2 7 120.19016 0.00006 + 34 Bend 4 2 16 121.53292 0.00019 + 35 Bend 4 3 17 120.30400 -0.00008 + 36 Bend 5 12 9 127.51822 -0.00029 + 37 Bend 5 12 13 109.65324 0.00016 + 38 Bend 6 1 15 117.17237 -0.00037 + 39 Bend 6 7 13 122.20683 -0.00064 + 40 Bend 6 11 8 124.16985 0.00036 + 41 Bend 6 11 10 115.40811 -0.00091 + 42 Bend 7 2 16 118.27313 -0.00025 + 43 Bend 7 6 11 126.13447 -0.00053 + 44 Bend 7 13 12 120.66962 0.00021 + 45 Bend 8 11 10 120.42199 0.00055 + 46 Bend 9 12 13 122.82804 0.00014 + 47 Bend 11 10 14 108.41835 -0.00021 + 48 Bend 12 5 19 109.07385 -0.00026 + 49 Bend 12 5 20 109.97680 0.00037 50 Bend 12 5 21 110.22730 -0.00011 - 51 Bend 19 5 20 110.44170 0.00014 - 52 Bend 19 5 21 107.07420 -0.00020 - 53 Bend 20 5 21 110.00050 0.00004 + 51 Bend 19 5 20 110.44161 0.00014 + 52 Bend 19 5 21 107.07436 -0.00020 + 53 Bend 20 5 21 110.00047 0.00004 54 Torsion 1 3 4 2 0.03665 -0.00000 55 Torsion 1 3 4 18 -179.98959 0.00002 - 56 Torsion 1 6 7 2 -0.27253 -0.00006 - 57 Torsion 1 6 7 13 175.81858 -0.00003 - 58 Torsion 1 6 11 8 0.69763 0.00012 - 59 Torsion 1 6 11 10 -179.38008 -0.00003 - 60 Torsion 2 4 3 17 -179.81635 0.00003 - 61 Torsion 2 7 6 11 179.32639 -0.00011 - 62 Torsion 2 7 13 12 -103.31735 0.00033 - 63 Torsion 3 1 6 7 0.15086 0.00005 - 64 Torsion 3 1 6 11 -179.48887 0.00010 - 65 Torsion 3 4 2 7 -0.15833 -0.00001 - 66 Torsion 3 4 2 16 -179.43789 0.00006 - 67 Torsion 4 2 7 6 0.28049 0.00004 - 68 Torsion 4 2 7 13 -176.01351 0.00007 + 56 Torsion 1 6 7 2 -0.27245 -0.00006 + 57 Torsion 1 6 7 13 175.81871 -0.00003 + 58 Torsion 1 6 11 8 0.69765 0.00012 + 59 Torsion 1 6 11 10 -179.37998 -0.00003 + 60 Torsion 2 4 3 17 -179.81636 0.00003 + 61 Torsion 2 7 6 11 179.32649 -0.00011 + 62 Torsion 2 7 13 12 -103.31738 0.00033 + 63 Torsion 3 1 6 7 0.15081 0.00005 + 64 Torsion 3 1 6 11 -179.48894 0.00010 + 65 Torsion 3 4 2 7 -0.15830 -0.00001 + 66 Torsion 3 4 2 16 -179.43792 0.00006 + 67 Torsion 4 2 7 6 0.28042 0.00004 + 68 Torsion 4 2 7 13 -176.01363 0.00007 69 Torsion 4 3 1 6 -0.03539 -0.00002 - 70 Torsion 4 3 1 15 -179.73362 0.00005 - 71 Torsion 5 12 13 7 -176.53386 -0.00032 - 72 Torsion 6 1 3 17 179.81805 -0.00005 - 73 Torsion 6 7 2 16 179.58326 -0.00002 - 74 Torsion 6 7 13 12 80.44262 0.00034 - 75 Torsion 6 11 10 14 -179.40084 -0.00005 - 76 Torsion 7 2 4 18 179.86773 -0.00003 - 77 Torsion 7 6 1 15 179.86133 -0.00001 + 70 Torsion 4 3 1 15 -179.73364 0.00005 + 71 Torsion 5 12 13 7 -176.53376 -0.00032 + 72 Torsion 6 1 3 17 179.81807 -0.00005 + 73 Torsion 6 7 2 16 179.58324 -0.00002 + 74 Torsion 6 7 13 12 80.44254 0.00034 + 75 Torsion 6 11 10 14 -179.40086 -0.00005 + 76 Torsion 7 2 4 18 179.86776 -0.00003 + 77 Torsion 7 6 1 15 179.86131 -0.00001 78 Torsion 7 6 11 8 -178.90817 0.00018 - 79 Torsion 7 6 11 10 1.01413 0.00003 - 80 Torsion 7 13 12 9 3.70576 -0.00048 - 81 Torsion 8 11 10 14 0.52461 -0.00019 - 82 Torsion 9 12 5 19 -122.48809 -0.00021 - 83 Torsion 9 12 5 20 -1.23006 0.00002 - 84 Torsion 9 12 5 21 120.22221 0.00024 - 85 Torsion 11 6 1 15 0.22160 0.00004 - 86 Torsion 11 6 7 13 -4.58250 -0.00009 - 87 Torsion 13 7 2 16 3.28926 0.00000 - 88 Torsion 13 12 5 19 57.76577 -0.00038 - 89 Torsion 13 12 5 20 179.02380 -0.00015 - 90 Torsion 13 12 5 21 -59.52393 0.00007 - 91 Torsion 15 1 3 17 0.11982 0.00001 - 92 Torsion 16 2 4 18 0.58816 0.00004 - 93 Torsion 17 3 4 18 0.15742 0.00006 + 79 Torsion 7 6 11 10 1.01420 0.00003 + 80 Torsion 7 13 12 9 3.70592 -0.00048 + 81 Torsion 8 11 10 14 0.52466 -0.00019 + 82 Torsion 9 12 5 19 -122.48800 -0.00021 + 83 Torsion 9 12 5 20 -1.23009 0.00002 + 84 Torsion 9 12 5 21 120.22208 0.00024 + 85 Torsion 11 6 1 15 0.22156 0.00004 + 86 Torsion 11 6 7 13 -4.58234 -0.00009 + 87 Torsion 13 7 2 16 3.28919 0.00000 + 88 Torsion 13 12 5 19 57.76594 -0.00038 + 89 Torsion 13 12 5 20 179.02384 -0.00015 + 90 Torsion 13 12 5 21 -59.52398 0.00007 + 91 Torsion 15 1 3 17 0.11981 0.00001 + 92 Torsion 16 2 4 18 0.58815 0.00004 + 93 Torsion 17 3 4 18 0.15740 0.00006 NWChem DFT Module @@ -7447,21 +7456,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 581.7 - Time prior to 1st pass: 581.7 + Time after variat. SCF: 542.8 + Time prior to 1st pass: 542.8 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.947D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66307 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -7470,22 +7479,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4952668878 -1.43D+03 3.24D-04 8.32D-04 600.3 - d= 0,ls=0.0,diis 2 -648.4954865092 -2.20D-04 7.99D-05 2.97D-05 606.8 - d= 0,ls=0.0,diis 3 -648.4954813792 5.13D-06 5.23D-05 9.37D-05 613.3 - d= 0,ls=0.0,diis 4 -648.4954907583 -9.38D-06 1.19D-05 2.77D-06 619.7 - d= 0,ls=0.0,diis 5 -648.4954909532 -1.95D-07 5.16D-06 7.71D-07 626.1 + d= 0,ls=0.0,diis 1 -648.4952664079 -1.43D+03 3.25D-04 8.34D-04 561.4 + d= 0,ls=0.0,diis 2 -648.4954865308 -2.20D-04 7.99D-05 2.97D-05 567.1 + d= 0,ls=0.0,diis 3 -648.4954813959 5.13D-06 5.24D-05 9.38D-05 572.9 + d= 0,ls=0.0,diis 4 -648.4954907880 -9.39D-06 1.19D-05 2.78D-06 578.6 + d= 0,ls=0.0,diis 5 -648.4954909832 -1.95D-07 5.16D-06 7.73D-07 584.3 - Total DFT energy = -648.495490953248 - One electron energy = -2425.744297185949 - Coulomb energy = 1086.169838092642 - Exchange-Corr. energy = -86.120856896628 - Nuclear repulsion energy = 777.199825036686 + Total DFT energy = -648.495490983215 + One electron energy = -2425.744561007049 + Coulomb energy = 1086.169970515021 + Exchange-Corr. energy = -86.120857356200 + Nuclear repulsion energy = 777.199956865014 - Numeric. integr. density = 93.999996986047 + Numeric. integr. density = 93.999996976988 - Total iterative time = 44.4s + Total iterative time = 41.5s @@ -7498,38 +7507,38 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 37 0.995338 5 C s - Vector 14 Occ=2.000000D+00 E=-1.122934D+00 + Vector 14 Occ=2.000000D+00 E=-1.122935D+00 MO Center= -1.6D+00, 4.4D-01, -1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.323418 10 O s 83 0.301999 10 O s - 92 0.212633 11 C s 65 0.202405 8 O s - 114 0.190038 13 O s 69 0.186444 8 O s - 110 0.157255 13 O s + 87 0.323424 10 O s 83 0.302004 10 O s + 92 0.212639 11 C s 65 0.202411 8 O s + 114 0.190024 13 O s 69 0.186450 8 O s + 110 0.157242 13 O s Vector 15 Occ=2.000000D+00 E=-1.113916D+00 MO Center= -1.4D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324790 13 O s 110 0.289406 13 O s - 74 0.216790 9 O s 78 0.211087 9 O s - 101 0.206789 12 C s 87 -0.169527 10 O s - 83 -0.156128 10 O s + 114 0.324798 13 O s 110 0.289413 13 O s + 74 0.216795 9 O s 78 0.211092 9 O s + 101 0.206794 12 C s 87 -0.169512 10 O s + 83 -0.156114 10 O s Vector 16 Occ=2.000000D+00 E=-1.039548D+00 MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352182 13 O s 74 -0.350331 9 O s - 78 -0.346441 9 O s 110 0.279268 13 O s - 104 -0.218435 12 C pz 73 0.158590 9 O s + 114 -0.352182 13 O s 74 0.350331 9 O s + 78 0.346441 9 O s 110 -0.279269 13 O s + 104 0.218435 12 C pz 73 -0.158589 9 O s Vector 17 Occ=2.000000D+00 E=-1.029600D+00 MO Center= -2.3D+00, -2.3D-01, 4.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376266 8 O s 87 -0.352204 10 O s - 65 0.350335 8 O s 83 -0.297608 10 O s + 69 0.376265 8 O s 87 -0.352205 10 O s + 65 0.350334 8 O s 83 -0.297609 10 O s 94 -0.186301 11 C py 64 -0.160508 8 O s Vector 18 Occ=2.000000D+00 E=-8.822416D-01 @@ -7540,519 +7549,519 @@ aspirin 56 0.172146 7 C s 11 0.169310 2 C s 20 0.167397 3 C s 29 0.168132 4 C s - Vector 19 Occ=2.000000D+00 E=-7.922349D-01 + Vector 19 Occ=2.000000D+00 E=-7.922347D-01 MO Center= 5.8D-01, -7.8D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226306 4 C s 47 -0.221896 6 C s - 20 0.167115 3 C s 33 0.161877 4 C s + 29 0.226309 4 C s 47 -0.221899 6 C s + 20 0.167113 3 C s 33 0.161879 4 C s - Vector 20 Occ=2.000000D+00 E=-7.856692D-01 + Vector 20 Occ=2.000000D+00 E=-7.856691D-01 MO Center= 5.3D-01, 1.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195963 1 C s 11 -0.192116 2 C s - 38 0.181985 5 C s 42 0.163170 5 C s + 2 0.195962 1 C s 11 -0.192114 2 C s + 38 0.181987 5 C s 42 0.163173 5 C s - Vector 21 Occ=2.000000D+00 E=-7.514294D-01 + Vector 21 Occ=2.000000D+00 E=-7.514292D-01 MO Center= 6.5D-01, 7.7D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261519 5 C s 42 0.240113 5 C s - 20 -0.185220 3 C s 11 0.155411 2 C s + 38 0.261520 5 C s 42 0.240114 5 C s + 20 -0.185219 3 C s 11 0.155410 2 C s - Vector 22 Occ=2.000000D+00 E=-6.830810D-01 + Vector 22 Occ=2.000000D+00 E=-6.830809D-01 MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.209304 11 C s 29 0.192628 4 C s - 96 0.172918 11 C s 84 0.169284 10 O px - 85 -0.162633 10 O py + 92 0.209305 11 C s 29 0.192627 4 C s + 96 0.172918 11 C s 84 0.169285 10 O px + 85 -0.162634 10 O py - Vector 23 Occ=2.000000D+00 E=-6.477358D-01 + Vector 23 Occ=2.000000D+00 E=-6.477355D-01 MO Center= 5.5D-01, -1.7D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.259586 13 O py 20 -0.172836 3 C s + 112 0.259585 13 O py 20 -0.172837 3 C s - Vector 24 Occ=2.000000D+00 E=-6.128408D-01 + Vector 24 Occ=2.000000D+00 E=-6.128410D-01 MO Center= 7.0D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215305 7 C px 85 -0.186218 10 O py - 48 -0.166290 6 C px 11 0.150552 2 C s + 57 0.215305 7 C px 85 -0.186217 10 O py + 48 -0.166290 6 C px 11 0.150553 2 C s Vector 25 Occ=2.000000D+00 E=-5.913547D-01 MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.196522 13 O py 58 -0.185052 7 C py - 85 -0.184015 10 O py 94 0.171901 11 C py - 48 0.153488 6 C px + 112 -0.196523 13 O py 58 0.185052 7 C py + 85 0.184016 10 O py 94 -0.171902 11 C py + 48 -0.153489 6 C px - Vector 26 Occ=2.000000D+00 E=-5.327505D-01 + Vector 26 Occ=2.000000D+00 E=-5.327504D-01 MO Center= 1.2D-01, -1.1D+00, -1.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197388 11 C py 22 0.192887 3 C py - 13 -0.186434 2 C py 85 -0.185096 10 O py - 124 -0.160293 17 H s 48 0.152398 6 C px - 6 0.150149 1 C s + 94 -0.197388 11 C py 22 -0.192888 3 C py + 13 0.186433 2 C py 85 0.185096 10 O py + 124 0.160294 17 H s 48 -0.152397 6 C px + 6 -0.150148 1 C s - Vector 27 Occ=2.000000D+00 E=-5.092473D-01 + Vector 27 Occ=2.000000D+00 E=-5.092474D-01 MO Center= 2.8D-01, -7.7D-01, -2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.210512 8 O s 30 0.196793 4 C px - 57 -0.193969 7 C px 111 -0.166552 13 O px - 4 -0.165476 1 C py 12 0.159664 2 C px + 57 -0.193970 7 C px 111 -0.166553 13 O px + 4 -0.165477 1 C py 12 0.159664 2 C px - Vector 28 Occ=2.000000D+00 E=-4.987786D-01 + Vector 28 Occ=2.000000D+00 E=-4.987785D-01 MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.290236 12 C py 41 0.217283 5 C pz - 76 0.209737 9 O py 40 -0.198524 5 C py - 105 0.171301 12 C s 101 0.166017 12 C s + 103 0.290237 12 C py 41 0.217283 5 C pz + 76 0.209738 9 O py 40 -0.198526 5 C py + 105 0.171301 12 C s 101 0.166018 12 C s 78 -0.164331 9 O s - Vector 29 Occ=2.000000D+00 E=-4.861291D-01 + Vector 29 Occ=2.000000D+00 E=-4.861290D-01 MO Center= 5.0D-01, -3.0D-01, -5.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.201917 4 C px 126 0.161342 18 H s - 85 -0.158655 10 O py 31 -0.155494 4 C py - 51 0.155908 6 C s 97 -0.154111 11 C px - 113 0.152556 13 O pz + 30 0.201918 4 C px 126 0.161342 18 H s + 85 -0.158656 10 O py 31 -0.155495 4 C py + 51 0.155909 6 C s 97 -0.154112 11 C px + 113 0.152554 13 O pz Vector 30 Occ=2.000000D+00 E=-4.733489D-01 MO Center= 3.2D-01, 6.1D-01, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.275016 9 O s 77 0.238375 9 O pz - 113 -0.213749 13 O pz 51 0.166775 6 C s + 78 0.275010 9 O s 77 0.238371 9 O pz + 113 -0.213747 13 O pz 51 0.166776 6 C s - Vector 31 Occ=2.000000D+00 E=-4.706050D-01 + Vector 31 Occ=2.000000D+00 E=-4.706049D-01 MO Center= -9.6D-01, -5.4D-01, 7.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.254834 8 O s 84 0.234014 10 O px - 66 -0.198347 8 O px 87 0.197510 10 O s - 67 -0.190679 8 O py 31 -0.157814 4 C py - 65 0.154900 8 O s 92 -0.151600 11 C s + 69 0.254831 8 O s 84 0.234007 10 O px + 66 -0.198348 8 O px 87 0.197506 10 O s + 67 -0.190675 8 O py 31 -0.157815 4 C py + 65 0.154898 8 O s 92 -0.151599 11 C s - Vector 32 Occ=2.000000D+00 E=-4.599203D-01 + Vector 32 Occ=2.000000D+00 E=-4.599202D-01 MO Center= -1.0D-01, 1.1D+00, 2.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.241864 5 C px 102 0.214463 12 C px - 75 0.167536 9 O px 69 0.166198 8 O s + 39 0.241859 5 C px 102 0.214459 12 C px + 75 0.167535 9 O px 69 0.166196 8 O s - Vector 33 Occ=2.000000D+00 E=-4.535581D-01 + Vector 33 Occ=2.000000D+00 E=-4.535584D-01 MO Center= -1.3D+00, -6.5D-03, 2.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.298376 11 C pz 86 0.275841 10 O pz - 68 0.255943 8 O pz 90 0.174964 10 O pz - 99 0.165703 11 C pz + 95 0.298372 11 C pz 86 0.275836 10 O pz + 68 0.255942 8 O pz 90 0.174961 10 O pz + 99 0.165701 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.503086D-01 + Vector 34 Occ=2.000000D+00 E=-4.503088D-01 MO Center= 5.8D-01, -8.8D-01, -2.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.234739 1 C py 12 0.222369 2 C px - 13 0.195302 2 C py 122 0.192231 16 H s - 3 0.169410 1 C px 49 -0.169442 6 C py - 120 -0.168694 15 H s + 4 0.234739 1 C py 12 0.222371 2 C px + 13 0.195300 2 C py 122 0.192232 16 H s + 3 0.169412 1 C px 49 -0.169442 6 C py + 120 -0.168695 15 H s - Vector 35 Occ=2.000000D+00 E=-4.189165D-01 + Vector 35 Occ=2.000000D+00 E=-4.189163D-01 MO Center= 4.7D-01, 2.7D+00, 7.9D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.334095 5 C pz 130 0.262131 20 H s - 40 0.215075 5 C py 131 0.212815 20 H s + 41 0.334093 5 C pz 130 0.262130 20 H s + 40 0.215074 5 C py 131 0.212814 20 H s Vector 36 Occ=2.000000D+00 E=-4.091289D-01 MO Center= 4.9D-01, 2.0D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.277773 9 O pz 104 -0.201569 12 C pz - 113 0.190809 13 O pz 22 0.185613 3 C py + 77 0.277774 9 O pz 104 -0.201568 12 C pz + 113 0.190807 13 O pz 22 0.185612 3 C py 81 0.154933 9 O pz Vector 37 Occ=2.000000D+00 E=-4.035932D-01 MO Center= -1.1D+00, 3.7D-01, -1.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.280761 8 O px 84 0.281291 10 O px - 85 0.182251 10 O py 53 -0.180970 6 C py - 87 0.179243 10 O s 97 0.175480 11 C px - 70 0.169654 8 O px 51 -0.159669 6 C s - 93 -0.158497 11 C px 88 0.151548 10 O px + 66 0.280760 8 O px 84 0.281289 10 O px + 85 0.182250 10 O py 53 -0.180971 6 C py + 87 0.179243 10 O s 97 0.175478 11 C px + 70 0.169653 8 O px 51 -0.159667 6 C s + 93 -0.158497 11 C px 88 0.151547 10 O px - Vector 38 Occ=2.000000D+00 E=-3.932803D-01 + Vector 38 Occ=2.000000D+00 E=-3.932802D-01 MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.243131 13 O px 39 -0.234117 5 C px - 21 -0.223153 3 C px 30 0.203707 4 C px - 3 0.192274 1 C px + 111 -0.243133 13 O px 39 0.234117 5 C px + 21 0.223152 3 C px 30 -0.203706 4 C px + 3 -0.192273 1 C px - Vector 39 Occ=2.000000D+00 E=-3.825481D-01 + Vector 39 Occ=2.000000D+00 E=-3.825482D-01 MO Center= 6.2D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.213423 4 C py 4 0.195939 1 C py + 31 0.213424 4 C py 4 0.195938 1 C py 22 -0.187393 3 C py 23 0.170940 3 C pz - 14 0.167332 2 C pz 13 -0.159820 2 C py + 14 0.167332 2 C pz 13 -0.159822 2 C py 124 0.157714 17 H s - Vector 40 Occ=2.000000D+00 E=-3.690573D-01 + Vector 40 Occ=2.000000D+00 E=-3.690570D-01 MO Center= 2.6D-01, 3.7D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.297647 9 O px 102 0.200278 12 C px - 79 0.188625 9 O px 57 -0.180646 7 C px - 30 -0.165312 4 C px 3 -0.160811 1 C px - 39 -0.160877 5 C px 21 0.158905 3 C px + 75 0.297645 9 O px 102 0.200277 12 C px + 79 0.188623 9 O px 57 -0.180647 7 C px + 30 -0.165313 4 C px 3 -0.160811 1 C px + 39 -0.160875 5 C px 21 0.158906 3 C px - Vector 41 Occ=2.000000D+00 E=-3.644218D-01 + Vector 41 Occ=2.000000D+00 E=-3.644220D-01 MO Center= 6.4D-01, -6.0D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.275859 13 O pz 117 0.190113 13 O pz + 113 0.275860 13 O pz 117 0.190113 13 O pz 5 -0.183547 1 C pz 32 -0.184250 4 C pz - 112 -0.167084 13 O py 49 -0.154937 6 C py - 77 0.152479 9 O pz + 112 -0.167084 13 O py 49 -0.154936 6 C py + 77 0.152480 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.241484D-01 + Vector 42 Occ=2.000000D+00 E=-3.241486D-01 MO Center= -1.8D+00, 8.9D-02, -3.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.447708 10 O pz 68 -0.380398 8 O pz - 90 0.350869 10 O pz 72 -0.268775 8 O pz - 111 0.164460 13 O px + 86 0.447704 10 O pz 68 -0.380396 8 O pz + 90 0.350867 10 O pz 72 -0.268773 8 O pz + 111 0.164472 13 O px - Vector 43 Occ=2.000000D+00 E=-3.114064D-01 + Vector 43 Occ=2.000000D+00 E=-3.114067D-01 MO Center= 4.2D-01, 9.1D-01, 9.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.465478 13 O px 75 -0.349465 9 O px - 115 0.345624 13 O px 79 -0.250056 9 O px - 86 -0.174100 10 O pz + 111 0.465471 13 O px 75 -0.349464 9 O px + 115 0.345619 13 O px 79 -0.250055 9 O px + 86 -0.174111 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.879174D-01 + Vector 44 Occ=2.000000D+00 E=-2.879173D-01 MO Center= -1.7D+00, -1.4D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.428332 8 O py 76 -0.288180 9 O py - 71 0.282950 8 O py 66 -0.274769 8 O px - 51 0.241392 6 C s 85 0.204353 10 O py - 98 0.198388 11 C py 89 0.195849 10 O py - 80 -0.185881 9 O py 52 -0.173391 6 C px + 67 0.428341 8 O py 76 -0.288163 9 O py + 71 0.282956 8 O py 66 -0.274774 8 O px + 51 0.241397 6 C s 85 0.204358 10 O py + 98 0.198392 11 C py 89 0.195854 10 O py + 80 -0.185870 9 O py 52 -0.173394 6 C px - Vector 45 Occ=2.000000D+00 E=-2.846452D-01 + Vector 45 Occ=2.000000D+00 E=-2.846448D-01 MO Center= -2.3D-01, 8.7D-01, 7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.475999 9 O py 80 0.308140 9 O py - 67 0.253038 8 O py 42 -0.198997 5 C s - 114 0.186037 13 O s 71 0.170230 8 O py - 66 -0.167578 8 O px 107 0.151544 12 C py + 76 0.476009 9 O py 80 0.308147 9 O py + 67 0.253025 8 O py 42 -0.199001 5 C s + 114 0.186040 13 O s 71 0.170221 8 O py + 66 -0.167568 8 O px 107 0.151547 12 C py - Vector 46 Occ=2.000000D+00 E=-2.737364D-01 + Vector 46 Occ=2.000000D+00 E=-2.737365D-01 MO Center= 3.9D-01, -1.5D+00, -4.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.319001 6 C pz 32 -0.291690 4 C pz - 14 -0.244436 2 C pz 5 0.235634 1 C pz - 54 0.234738 6 C pz 68 -0.221410 8 O pz - 36 -0.207205 4 C pz 18 -0.170556 2 C pz - 72 -0.162425 8 O pz 9 0.153329 1 C pz + 50 -0.319001 6 C pz 32 0.291691 4 C pz + 14 0.244434 2 C pz 5 -0.235632 1 C pz + 54 -0.234738 6 C pz 68 0.221410 8 O pz + 36 0.207206 4 C pz 18 0.170555 2 C pz + 72 0.162425 8 O pz 9 -0.153328 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.618273D-01 + Vector 47 Occ=2.000000D+00 E=-2.618272D-01 MO Center= 7.4D-01, -9.1D-01, -2.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293384 3 C pz 59 -0.288900 7 C pz - 113 0.243504 13 O pz 14 -0.219892 2 C pz - 27 0.212003 3 C pz 117 0.199919 13 O pz - 5 0.196655 1 C pz 63 -0.174810 7 C pz - 18 -0.166727 2 C pz 76 0.164221 9 O py + 23 0.293385 3 C pz 59 -0.288901 7 C pz + 113 0.243503 13 O pz 14 -0.219893 2 C pz + 27 0.212003 3 C pz 117 0.199918 13 O pz + 5 0.196657 1 C pz 63 -0.174810 7 C pz + 18 -0.166727 2 C pz 76 0.164217 9 O py - Vector 48 Occ=0.000000D+00 E=-6.414719D-02 + Vector 48 Occ=0.000000D+00 E=-6.414695D-02 MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.331544 11 C pz 36 0.321861 4 C pz - 54 0.284024 6 C pz 32 0.277729 4 C pz - 68 -0.275956 8 O pz 72 -0.265789 8 O pz - 9 -0.250692 1 C pz 99 0.246748 11 C pz - 59 -0.231370 7 C pz 63 -0.227961 7 C pz + 54 0.284026 6 C pz 32 0.277729 4 C pz + 68 -0.275956 8 O pz 72 -0.265790 8 O pz + 9 -0.250691 1 C pz 99 0.246748 11 C pz + 59 -0.231371 7 C pz 63 -0.227962 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.903564D-02 + Vector 49 Occ=0.000000D+00 E=-1.903586D-02 MO Center= 8.0D-01, -8.6D-01, 3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.388818 2 C pz 9 0.382982 1 C pz + 18 0.388819 2 C pz 9 0.382983 1 C pz 27 -0.356731 3 C pz 63 -0.323546 7 C pz - 59 -0.303234 7 C pz 14 0.295086 2 C pz - 5 0.290636 1 C pz 23 -0.267760 3 C pz - 102 0.243708 12 C px 106 0.220054 12 C px + 59 -0.303233 7 C pz 14 0.295087 2 C pz + 5 0.290637 1 C pz 23 -0.267761 3 C pz + 102 0.243708 12 C px 106 0.220053 12 C px - Vector 50 Occ=0.000000D+00 E=-6.902645D-03 + Vector 50 Occ=0.000000D+00 E=-6.902234D-03 MO Center= 5.8D-01, 1.4D+00, 3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.510497 12 C px 106 0.430059 12 C px - 79 -0.362267 9 O px 75 -0.357963 9 O px - 129 0.322883 19 H s 133 -0.304207 21 H s - 15 0.219426 2 C s 61 -0.211416 7 C px + 102 0.510496 12 C px 106 0.430058 12 C px + 79 -0.362267 9 O px 75 -0.357962 9 O px + 129 0.322884 19 H s 133 -0.304208 21 H s + 15 0.219426 2 C s 61 -0.211415 7 C px 111 -0.205970 13 O px 27 0.198622 3 C pz - Vector 51 Occ=0.000000D+00 E= 3.966821D-02 + Vector 51 Occ=0.000000D+00 E= 3.966832D-02 MO Center= -2.7D-01, -1.2D+00, -2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.454468 4 C pz 95 -0.448164 11 C pz - 99 -0.431352 11 C pz 27 -0.332665 3 C pz - 54 0.315254 6 C pz 18 -0.309042 2 C pz - 32 0.291432 4 C pz 72 0.277077 8 O pz - 50 0.258544 6 C pz 68 0.254509 8 O pz + 36 0.454468 4 C pz 95 -0.448165 11 C pz + 99 -0.431353 11 C pz 27 -0.332664 3 C pz + 54 0.315252 6 C pz 18 -0.309043 2 C pz + 32 0.291432 4 C pz 72 0.277078 8 O pz + 50 0.258544 6 C pz 68 0.254510 8 O pz - Vector 52 Occ=0.000000D+00 E= 6.011912D-02 + Vector 52 Occ=0.000000D+00 E= 6.011942D-02 MO Center= -2.5D+00, 1.0D+00, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327185 14 H s 87 -0.825333 10 O s - 96 0.509534 11 C s 88 0.441325 10 O px - 52 0.438256 6 C px 60 -0.385517 7 C s - 42 -0.339833 5 C s 129 0.330056 19 H s - 51 -0.276311 6 C s 84 0.275202 10 O px + 119 1.327184 14 H s 87 -0.825333 10 O s + 96 0.509540 11 C s 88 0.441324 10 O px + 52 0.438260 6 C px 60 -0.385520 7 C s + 42 -0.339831 5 C s 129 0.330056 19 H s + 51 -0.276314 6 C s 84 0.275200 10 O px - Vector 53 Occ=0.000000D+00 E= 8.454700D-02 + Vector 53 Occ=0.000000D+00 E= 8.454669D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965579 18 H s 123 0.829966 16 H s - 33 -0.797464 4 C s 125 0.734578 17 H s - 24 -0.661579 3 C s 42 0.541225 5 C s - 121 0.493500 15 H s 15 -0.487905 2 C s - 114 0.454561 13 O s 6 -0.439473 1 C s + 127 0.965571 18 H s 123 0.829960 16 H s + 33 -0.797457 4 C s 125 0.734570 17 H s + 24 -0.661576 3 C s 42 0.541237 5 C s + 121 0.493499 15 H s 15 -0.487901 2 C s + 114 0.454566 13 O s 6 -0.439475 1 C s - Vector 54 Occ=0.000000D+00 E= 1.097350D-01 + Vector 54 Occ=0.000000D+00 E= 1.097351D-01 MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.134118 5 C s 133 -1.160244 21 H s - 131 -0.958988 20 H s 129 -0.830090 19 H s - 105 -0.657232 12 C s 114 0.450212 13 O s - 123 -0.428076 16 H s 125 -0.369088 17 H s - 119 0.338569 14 H s 62 -0.303334 7 C py + 42 2.134113 5 C s 133 -1.160239 21 H s + 131 -0.958987 20 H s 129 -0.830089 19 H s + 105 -0.657224 12 C s 114 0.450211 13 O s + 123 -0.428073 16 H s 125 -0.369101 17 H s + 119 0.338571 14 H s 62 -0.303333 7 C py - Vector 55 Occ=0.000000D+00 E= 1.280620D-01 + Vector 55 Occ=0.000000D+00 E= 1.280619D-01 MO Center= 7.9D-01, 1.6D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.048650 17 H s 133 -0.763438 21 H s - 24 -0.731348 3 C s 129 -0.730600 19 H s - 45 -0.712984 5 C pz 131 0.597320 20 H s - 114 -0.582102 13 O s 26 0.504104 3 C py - 127 0.477989 18 H s 42 0.430327 5 C s + 125 1.048652 17 H s 133 -0.763442 21 H s + 24 -0.731348 3 C s 129 -0.730607 19 H s + 45 -0.712980 5 C pz 131 0.597306 20 H s + 114 -0.582100 13 O s 26 0.504104 3 C py + 127 0.477996 18 H s 42 0.430345 5 C s - Vector 56 Occ=0.000000D+00 E= 1.405263D-01 + Vector 56 Occ=0.000000D+00 E= 1.405262D-01 MO Center= 1.0D+00, -1.1D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.254625 16 H s 24 0.989870 3 C s - 121 -0.943554 15 H s 15 -0.905780 2 C s - 125 -0.830315 17 H s 33 -0.634441 4 C s - 127 0.605217 18 H s 129 -0.599381 19 H s - 6 0.593263 1 C s 7 -0.578697 1 C px + 123 1.254625 16 H s 24 0.989877 3 C s + 121 -0.943565 15 H s 15 -0.905781 2 C s + 125 -0.830317 17 H s 33 -0.634459 4 C s + 127 0.605236 18 H s 129 -0.599367 19 H s + 6 0.593273 1 C s 7 -0.578702 1 C px - Vector 57 Occ=0.000000D+00 E= 1.498066D-01 + Vector 57 Occ=0.000000D+00 E= 1.498065D-01 MO Center= 4.4D-01, -9.9D-01, -4.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.723916 12 C s 54 0.525722 6 C pz - 127 -0.528229 18 H s 33 0.503078 4 C s - 9 -0.484323 1 C pz 131 -0.447811 20 H s - 27 0.432190 3 C pz 44 0.399357 5 C py - 121 0.399411 15 H s 36 -0.397166 4 C pz + 105 0.723909 12 C s 54 0.525728 6 C pz + 127 -0.528221 18 H s 33 0.503069 4 C s + 9 -0.484328 1 C pz 131 -0.447751 20 H s + 27 0.432196 3 C pz 44 0.399333 5 C py + 121 0.399400 15 H s 36 -0.397171 4 C pz - Vector 58 Occ=0.000000D+00 E= 1.598622D-01 + Vector 58 Occ=0.000000D+00 E= 1.598620D-01 MO Center= 5.9D-01, 1.6D+00, 9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.432164 20 H s 133 -0.761743 21 H s - 6 -0.717018 1 C s 44 -0.717208 5 C py - 121 0.681148 15 H s 127 -0.653964 18 H s - 45 -0.644595 5 C pz 96 0.599123 11 C s - 105 -0.537114 12 C s 15 -0.523878 2 C s + 131 1.432183 20 H s 133 -0.761732 21 H s + 6 -0.717023 1 C s 44 -0.717212 5 C py + 121 0.681133 15 H s 127 -0.653981 18 H s + 45 -0.644605 5 C pz 96 0.599113 11 C s + 105 -0.537116 12 C s 15 -0.523873 2 C s - Vector 59 Occ=0.000000D+00 E= 1.660094D-01 + Vector 59 Occ=0.000000D+00 E= 1.660096D-01 MO Center= 1.6D+00, 9.1D-02, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.387213 18 H s 129 1.057904 19 H s - 123 -1.000683 16 H s 16 0.899802 2 C px - 34 -0.898653 4 C px 33 -0.889370 4 C s - 43 0.841540 5 C px 6 0.802451 1 C s - 133 -0.744350 21 H s 125 -0.674301 17 H s + 127 1.387197 18 H s 129 1.057897 19 H s + 123 -1.000690 16 H s 16 0.899802 2 C px + 34 -0.898647 4 C px 33 -0.889356 4 C s + 43 0.841547 5 C px 6 0.802438 1 C s + 133 -0.744365 21 H s 125 -0.674303 17 H s - Vector 60 Occ=0.000000D+00 E= 1.724086D-01 + Vector 60 Occ=0.000000D+00 E= 1.724085D-01 MO Center= 1.0D+00, 1.7D+00, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.131869 19 H s 133 -1.042437 21 H s - 123 0.987829 16 H s 43 0.933079 5 C px - 127 -0.762722 18 H s 16 -0.701167 2 C px - 125 0.597116 17 H s 34 0.574392 4 C px - 105 0.564595 12 C s 62 0.552030 7 C py + 129 1.131881 19 H s 133 -1.042437 21 H s + 123 0.987821 16 H s 43 0.933079 5 C px + 127 -0.762718 18 H s 16 -0.701159 2 C px + 125 0.597103 17 H s 34 0.574387 4 C px + 105 0.564605 12 C s 62 0.552017 7 C py Vector 61 Occ=0.000000D+00 E= 1.832354D-01 MO Center= -4.7D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.477280 15 H s 125 -1.146671 17 H s - 15 -1.052921 2 C s 60 0.996989 7 C s - 105 0.949735 12 C s 24 0.911401 3 C s - 8 0.806544 1 C py 26 -0.790561 3 C py - 7 0.709522 1 C px 35 0.674670 4 C py + 121 1.477297 15 H s 125 -1.146680 17 H s + 15 -1.052923 2 C s 60 0.996995 7 C s + 105 0.949724 12 C s 24 0.911402 3 C s + 8 0.806549 1 C py 26 -0.790568 3 C py + 7 0.709532 1 C px 35 0.674670 4 C py - Vector 62 Occ=0.000000D+00 E= 2.151635D-01 + Vector 62 Occ=0.000000D+00 E= 2.151637D-01 MO Center= -1.0D+00, -9.5D-02, -1.8D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.045101 11 C s 6 1.197790 1 C s - 105 1.041440 12 C s 52 0.854136 6 C px - 33 -0.784766 4 C s 121 -0.739770 15 H s - 51 -0.625411 6 C s 89 0.607879 10 O py - 87 -0.559024 10 O s 25 0.502074 3 C px + 96 2.045081 11 C s 6 1.197790 1 C s + 105 1.041485 12 C s 52 0.854141 6 C px + 33 -0.784766 4 C s 121 -0.739765 15 H s + 51 -0.625402 6 C s 89 0.607872 10 O py + 87 -0.559017 10 O s 25 0.502080 3 C px - Vector 63 Occ=0.000000D+00 E= 2.287953D-01 + Vector 63 Occ=0.000000D+00 E= 2.287952D-01 MO Center= 1.4D-01, 1.4D+00, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.009995 12 C s 42 -1.304594 5 C s - 44 1.028011 5 C py 96 -0.913884 11 C s - 24 -0.852516 3 C s 45 -0.741502 5 C pz - 107 0.723578 12 C py 60 -0.603056 7 C s - 15 0.588444 2 C s 51 0.542896 6 C s + 105 2.009973 12 C s 42 -1.304572 5 C s + 44 1.027995 5 C py 96 -0.913936 11 C s + 24 -0.852516 3 C s 45 -0.741486 5 C pz + 107 0.723558 12 C py 60 -0.603090 7 C s + 15 0.588439 2 C s 51 0.542941 6 C s Vector 64 Occ=0.000000D+00 E= 2.404788D-01 MO Center= 1.4D-01, -7.4D-01, -8.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.156944 7 C s 33 -1.079116 4 C s - 51 -1.007189 6 C s 16 0.983792 2 C px - 26 0.956978 3 C py 125 0.833859 17 H s - 17 -0.702698 2 C py 62 -0.705185 7 C py - 98 -0.672836 11 C py 69 -0.603006 8 O s + 60 2.156929 7 C s 33 -1.079113 4 C s + 51 -1.007171 6 C s 16 0.983799 2 C px + 26 0.956972 3 C py 125 0.833857 17 H s + 17 -0.702694 2 C py 62 -0.705194 7 C py + 98 -0.672839 11 C py 69 -0.602999 8 O s - Vector 65 Occ=0.000000D+00 E= 2.690264D-01 + Vector 65 Occ=0.000000D+00 E= 2.690268D-01 MO Center= 4.1D-01, 1.1D+00, 6.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.546807 12 C py 42 -1.417260 5 C s - 44 0.996592 5 C py 6 0.746110 1 C s - 53 0.742025 6 C py 78 0.713179 9 O s - 24 0.689950 3 C s 8 0.657611 1 C py - 123 0.613149 16 H s 45 -0.604194 5 C pz + 107 -1.546814 12 C py 42 1.417261 5 C s + 44 -0.996593 5 C py 6 -0.746100 1 C s + 53 -0.742008 6 C py 78 -0.713172 9 O s + 24 -0.689931 3 C s 8 -0.657602 1 C py + 123 -0.613147 16 H s 45 0.604200 5 C pz - Vector 66 Occ=0.000000D+00 E= 2.808953D-01 + Vector 66 Occ=0.000000D+00 E= 2.808959D-01 MO Center= 6.4D-03, -1.1D+00, 4.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.979078 4 C s 6 -1.471723 1 C s - 25 -1.395038 3 C px 96 1.139321 11 C s - 17 1.005419 2 C py 34 -0.972608 4 C px - 69 -0.882885 8 O s 97 -0.849953 11 C px - 51 0.802665 6 C s 7 -0.640897 1 C px + 33 1.979077 4 C s 6 -1.471713 1 C s + 25 -1.395042 3 C px 96 1.139352 11 C s + 17 1.005416 2 C py 34 -0.972605 4 C px + 69 -0.882895 8 O s 97 -0.849956 11 C px + 51 0.802639 6 C s 7 -0.640902 1 C px Vector 67 Occ=0.000000D+00 E= 3.121744D-01 MO Center= 7.4D-01, -5.9D-01, 2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.415876 3 C s 108 1.416810 12 C pz - 7 -1.367377 1 C px 78 -1.245079 9 O s - 35 1.096186 4 C py 26 1.049697 3 C py - 53 1.034051 6 C py 8 0.982956 1 C py - 15 -0.952936 2 C s 17 0.907649 2 C py + 24 2.415927 3 C s 108 1.416744 12 C pz + 7 -1.367401 1 C px 78 -1.245030 9 O s + 35 1.096232 4 C py 26 1.049722 3 C py + 53 1.034050 6 C py 8 0.982947 1 C py + 15 -0.953011 2 C s 17 0.907665 2 C py - Vector 68 Occ=0.000000D+00 E= 3.172336D-01 - MO Center= 5.4D-01, -1.1D+00, 8.8D-05, r^2= 7.2D+00 + Vector 68 Occ=0.000000D+00 E= 3.172332D-01 + MO Center= 5.4D-01, -1.1D+00, 1.0D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.424820 2 C s 35 -1.416546 4 C py - 6 1.269929 1 C s 97 -1.247553 11 C px - 8 1.136013 1 C py 16 -1.054127 2 C px - 51 -1.051141 6 C s 61 -1.015588 7 C px - 53 1.006773 6 C py 52 -0.971686 6 C px + 15 2.424787 2 C s 35 -1.416514 4 C py + 6 1.269916 1 C s 97 -1.247539 11 C px + 8 1.136032 1 C py 16 -1.054119 2 C px + 51 -1.051175 6 C s 61 -1.015579 7 C px + 53 1.006788 6 C py 52 -0.971669 6 C px Vector 69 Occ=0.000000D+00 E= 3.370077D-01 MO Center= 4.2D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.118493 7 C s 108 1.992269 12 C pz - 53 -1.452354 6 C py 8 -1.426455 1 C py - 78 -1.362171 9 O s 51 1.355202 6 C s - 24 -1.064786 3 C s 6 -0.966857 1 C s - 116 0.915227 13 O py 17 -0.828431 2 C py + 60 2.118479 7 C s 108 1.992291 12 C pz + 53 -1.452355 6 C py 8 -1.426450 1 C py + 78 -1.362195 9 O s 51 1.355190 6 C s + 24 -1.064742 3 C s 6 -0.966890 1 C s + 116 0.915218 13 O py 17 -0.828398 2 C py Vector 70 Occ=0.000000D+00 E= 3.595378D-01 MO Center= -3.4D-01, -7.1D-01, -9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.912070 6 C s 97 -1.937849 11 C px - 33 -1.686440 4 C s 52 -1.509961 6 C px - 17 -1.462324 2 C py 96 -1.433844 11 C s - 61 1.117379 7 C px 53 0.763939 6 C py - 60 0.728529 7 C s 98 0.711530 11 C py + 51 2.912094 6 C s 97 -1.937862 11 C px + 33 -1.686447 4 C s 52 -1.509941 6 C px + 17 -1.462335 2 C py 96 -1.433803 11 C s + 61 1.117389 7 C px 53 0.763943 6 C py + 60 0.728521 7 C s 98 0.711526 11 C py Vector 71 Occ=0.000000D+00 E= 3.920283D-01 MO Center= 1.2D-01, -1.1D+00, -3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.295998 1 C s 60 -2.200411 7 C s - 51 2.035150 6 C s 25 1.995325 3 C px - 98 -1.379441 11 C py 69 -1.322496 8 O s - 35 1.249323 4 C py 52 1.200003 6 C px - 61 1.204531 7 C px 53 1.153436 6 C py + 6 2.296000 1 C s 60 -2.200408 7 C s + 51 2.035115 6 C s 25 1.995315 3 C px + 98 -1.379442 11 C py 69 -1.322492 8 O s + 35 1.249327 4 C py 52 1.200019 6 C px + 61 1.204515 7 C px 53 1.153422 6 C py - Vector 72 Occ=0.000000D+00 E= 4.918641D-01 + Vector 72 Occ=0.000000D+00 E= 4.918638D-01 MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.407279 1 C s 15 -2.254678 2 C s - 53 2.252564 6 C py 24 -1.975581 3 C s - 33 1.958901 4 C s 8 1.694939 1 C py - 16 1.650124 2 C px 34 -1.630612 4 C px - 62 -1.597807 7 C py 26 -1.476046 3 C py + 6 2.407290 1 C s 15 -2.254670 2 C s + 53 2.252620 6 C py 24 -1.975577 3 C s + 33 1.958895 4 C s 8 1.694996 1 C py + 16 1.650144 2 C px 34 -1.630639 4 C px + 62 -1.597794 7 C py 26 -1.476049 3 C py - Vector 73 Occ=0.000000D+00 E= 4.992054D-01 + Vector 73 Occ=0.000000D+00 E= 4.992056D-01 MO Center= 2.8D-01, -4.8D-01, 1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.278139 6 C py 6 2.026954 1 C s - 15 -1.874416 2 C s 61 1.852509 7 C px - 8 1.757882 1 C py 24 -1.683491 3 C s - 34 -1.669838 4 C px 16 1.553843 2 C px - 33 1.543674 4 C s 26 -1.340078 3 C py + 53 2.278091 6 C py 6 2.026898 1 C s + 15 -1.874345 2 C s 61 1.852474 7 C px + 8 1.757863 1 C py 24 -1.683431 3 C s + 34 -1.669805 4 C px 16 1.553799 2 C px + 33 1.543622 4 C s 26 -1.340037 3 C py - Vector 74 Occ=0.000000D+00 E= 5.114892D-01 + Vector 74 Occ=0.000000D+00 E= 5.114898D-01 MO Center= 2.9D-01, 2.1D-01, 1.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.452633 1 C s 52 -1.447287 6 C px - 33 1.361642 4 C s 15 -1.306182 2 C s - 24 -1.240445 3 C s 7 1.179547 1 C px - 60 1.183050 7 C s 35 1.096986 4 C py - 62 -1.042343 7 C py 26 -0.938460 3 C py + 6 1.452676 1 C s 52 -1.447328 6 C px + 33 1.361678 4 C s 15 -1.306223 2 C s + 24 -1.240479 3 C s 7 1.179568 1 C px + 60 1.183084 7 C s 35 1.096997 4 C py + 62 -1.042384 7 C py 26 -0.938486 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=263716864 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=263716864 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -8065,13 +8074,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03665218 y = -0.02395067 z = 0.07830328 + x = -0.03665111 y = -0.02394938 z = 0.07830256 moments of inertia (a.u.) ------------------ - 2480.198347899087 41.284447292050 48.725546802610 - 41.284447292050 1605.260576778154 -43.957374234390 - 48.725546802610 -43.957374234390 3695.139807202572 + 2480.197947647636 41.290167075109 48.729292921509 + 41.290167075109 1605.257644391394 -43.956279440528 + 48.729292921509 -43.956279440528 3695.138945421543 Multipole analysis of the density --------------------------------- @@ -8080,22 +8089,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.679933 0.079503 0.079503 0.520926 - 1 0 1 0 0.252855 -0.109096 -0.109096 0.471047 - 1 0 0 1 -0.757714 -3.201730 -3.201730 5.645746 + 1 1 0 0 0.679930 0.079458 0.079458 0.521015 + 1 0 1 0 0.252849 -0.109153 -0.109153 0.471156 + 1 0 0 1 -0.757705 -3.201696 -3.201696 5.645686 - 2 2 0 0 -51.873277 -405.358438 -405.358438 758.843600 - 2 1 1 0 -6.560626 13.515105 13.515105 -33.590835 - 2 1 0 1 -0.140876 14.367169 14.367169 -28.875213 - 2 0 2 0 -44.831527 -662.326545 -662.326545 1279.821563 - 2 0 1 1 -2.978818 -6.342068 -6.342068 9.705318 - 2 0 0 2 -60.321018 -81.533955 -81.533955 102.746891 + 2 2 0 0 -51.873268 -405.358012 -405.358012 758.842756 + 2 1 1 0 -6.560606 13.516634 13.516634 -33.593873 + 2 1 0 1 -0.140865 14.368144 14.368144 -28.877153 + 2 0 2 0 -44.831496 -662.326826 -662.326826 1279.822156 + 2 0 1 1 -2.978808 -6.341801 -6.341801 9.704794 + 2 0 0 2 -60.321000 -81.533631 -81.533631 102.746262 Parallel integral file used 503 records with 0 large values Line search: - step= 1.00 grad=-1.1D-04 hess= 4.2D-05 energy= -648.495491 mode=downhill + step= 1.00 grad=-1.1D-04 hess= 4.3D-05 energy= -648.495491 mode=downhill new step= 1.35 predicted energy= -648.495496 -------- @@ -8110,27 +8119,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33706143 -2.32874149 0.17849474 - 2 C 6.0000 1.96738782 -0.85313568 -0.34524288 - 3 C 6.0000 0.89970857 -2.96748842 0.15361472 - 4 C 6.0000 2.05813661 -2.22562563 -0.10965067 - 5 C 6.0000 0.48103524 3.48841259 -0.29431682 - 6 C 6.0000 -0.45299141 -0.94340646 -0.05693946 - 7 C 6.0000 0.72422963 -0.21654854 -0.32400677 - 8 O 8.0000 -2.83324660 -1.06299782 0.25898115 - 9 O 8.0000 0.52052717 1.85848695 1.52882484 - 10 O 8.0000 -1.93554583 0.96447486 -0.22625667 - 11 C 6.0000 -1.82326319 -0.38960436 0.01100659 - 12 C 6.0000 0.56243897 2.13179295 0.33543152 - 13 O 8.0000 0.71328804 1.15292200 -0.66302451 - 14 H 1.0000 -2.88046013 1.21817991 -0.14267828 - 15 H 1.0000 -1.24715882 -2.87973065 0.38394447 - 16 H 1.0000 2.84769620 -0.25868037 -0.55943245 - 17 H 1.0000 0.96324119 -4.03396610 0.33940883 - 18 H 1.0000 3.02747906 -2.71241729 -0.13063870 - 19 H 1.0000 -0.36025783 3.51161420 -0.99420263 - 20 H 1.0000 0.35198226 4.24738691 0.47621172 - 21 H 1.0000 1.38844258 3.69330132 -0.87244452 + 1 C 6.0000 -0.33706117 -2.32874042 0.17849428 + 2 C 6.0000 1.96738972 -0.85313633 -0.34524257 + 3 C 6.0000 0.89970818 -2.96748859 0.15361354 + 4 C 6.0000 2.05813749 -2.22562694 -0.10965140 + 5 C 6.0000 0.48103302 3.48841111 -0.29431802 + 6 C 6.0000 -0.45299033 -0.94340596 -0.05693868 + 7 C 6.0000 0.72423083 -0.21654834 -0.32400604 + 8 O 8.0000 -2.83324619 -1.06299530 0.25898148 + 9 O 8.0000 0.52051884 1.85848841 1.52882303 + 10 O 8.0000 -1.93554288 0.96447721 -0.22625219 + 11 C 6.0000 -1.82326141 -0.38960221 0.01100848 + 12 C 6.0000 0.56243588 2.13179209 0.33542970 + 13 O 8.0000 0.71329215 1.15292187 -0.66302424 + 14 H 1.0000 -2.88045729 1.21818190 -0.14267253 + 15 H 1.0000 -1.24715875 -2.87972882 0.38394369 + 16 H 1.0000 2.84769945 -0.25868171 -0.55943188 + 17 H 1.0000 0.96323946 -4.03396676 0.33940676 + 18 H 1.0000 3.02747984 -2.71242015 -0.13063976 + 19 H 1.0000 -0.36025689 3.51161182 -0.99420773 + 20 H 1.0000 0.35197535 4.24738483 0.47621026 + 21 H 1.0000 1.38844280 3.69330117 -0.87244193 Atomic Mass ----------- @@ -8140,13 +8149,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 777.1891112124 + Effective nuclear repulsion energy (a.u.) 777.1892708931 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5458881191 0.4964417322 5.6289509842 + 0.5458898668 0.4965184381 5.6289781009 NWChem DFT Module @@ -8227,21 +8236,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 626.5 - Time prior to 1st pass: 626.5 + Time after variat. SCF: 584.7 + Time prior to 1st pass: 584.7 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.948D+06 #integrals = 2.196D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66307 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -8250,22 +8259,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4954683796 -1.43D+03 1.14D-04 1.02D-04 645.0 - d= 0,ls=0.0,diis 2 -648.4954954140 -2.70D-05 2.75D-05 3.66D-06 651.4 - d= 0,ls=0.0,diis 3 -648.4954948299 5.84D-07 1.79D-05 1.11D-05 657.9 - d= 0,ls=0.0,diis 4 -648.4954959347 -1.10D-06 4.16D-06 3.49D-07 664.3 - d= 0,ls=0.0,diis 5 -648.4954959592 -2.46D-08 1.75D-06 1.01D-07 670.8 + d= 0,ls=0.0,diis 1 -648.4954684890 -1.43D+03 1.14D-04 1.02D-04 603.3 + d= 0,ls=0.0,diis 2 -648.4954954237 -2.69D-05 2.74D-05 3.65D-06 609.1 + d= 0,ls=0.0,diis 3 -648.4954948427 5.81D-07 1.78D-05 1.10D-05 614.8 + d= 0,ls=0.0,diis 4 -648.4954959423 -1.10D-06 4.15D-06 3.48D-07 620.5 + d= 0,ls=0.0,diis 5 -648.4954959668 -2.44D-08 1.75D-06 1.01D-07 626.3 - Total DFT energy = -648.495495959219 - One electron energy = -2425.724567168341 - Coulomb energy = 1086.160688379832 - Exchange-Corr. energy = -86.120728383135 - Nuclear repulsion energy = 777.189111212425 + Total DFT energy = -648.495495966751 + One electron energy = -2425.724880873147 + Coulomb energy = 1086.160842461770 + Exchange-Corr. energy = -86.120728448459 + Nuclear repulsion energy = 777.189270893085 - Numeric. integr. density = 93.999995096497 + Numeric. integr. density = 93.999995093085 - Total iterative time = 44.3s + Total iterative time = 41.6s @@ -8282,73 +8291,73 @@ aspirin MO Center= -1.6D+00, 4.2D-01, -1.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.326014 10 O s 83 0.304410 10 O s - 92 0.215073 11 C s 65 0.205440 8 O s - 69 0.189038 8 O s 114 0.183285 13 O s - 110 0.151210 13 O s + 87 0.326012 10 O s 83 0.304409 10 O s + 92 0.215071 11 C s 65 0.205437 8 O s + 69 0.189035 8 O s 114 0.183290 13 O s + 110 0.151214 13 O s Vector 15 Occ=2.000000D+00 E=-1.113848D+00 MO Center= 3.1D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.327938 13 O s 110 0.291950 13 O s - 74 0.219346 9 O s 78 0.213693 9 O s - 101 0.208968 12 C s 87 -0.162661 10 O s + 114 0.327936 13 O s 110 0.291949 13 O s + 74 0.219343 9 O s 78 0.213691 9 O s + 101 0.208966 12 C s 87 -0.162667 10 O s Vector 16 Occ=2.000000D+00 E=-1.039374D+00 MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352965 13 O s 74 -0.349864 9 O s - 78 -0.345982 9 O s 110 0.279976 13 O s - 104 -0.218330 12 C pz 73 0.158373 9 O s + 114 -0.352965 13 O s 74 0.349865 9 O s + 78 0.345983 9 O s 110 -0.279975 13 O s + 104 0.218331 12 C pz 73 -0.158374 9 O s Vector 17 Occ=2.000000D+00 E=-1.029738D+00 MO Center= -2.3D+00, -2.3D-01, 4.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.375599 8 O s 87 -0.353009 10 O s - 65 0.349749 8 O s 83 -0.298370 10 O s - 94 -0.186536 11 C py 64 -0.160244 8 O s + 69 0.375600 8 O s 87 -0.353008 10 O s + 65 0.349750 8 O s 83 -0.298369 10 O s + 94 -0.186536 11 C py 64 -0.160245 8 O s Vector 18 Occ=2.000000D+00 E=-8.822471D-01 MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201544 6 C s 2 0.179818 1 C s - 56 0.172110 7 C s 11 0.169233 2 C s + 56 0.172110 7 C s 11 0.169232 2 C s 20 0.167368 3 C s 29 0.168086 4 C s - Vector 19 Occ=2.000000D+00 E=-7.921387D-01 + Vector 19 Occ=2.000000D+00 E=-7.921388D-01 MO Center= 5.8D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.227133 4 C s 47 -0.223401 6 C s - 20 0.166292 3 C s 33 0.162485 4 C s + 29 0.227134 4 C s 47 -0.223400 6 C s + 20 0.166293 3 C s 33 0.162485 4 C s - Vector 20 Occ=2.000000D+00 E=-7.855905D-01 + Vector 20 Occ=2.000000D+00 E=-7.855906D-01 MO Center= 5.4D-01, 1.3D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195805 1 C s 11 -0.191308 2 C s 38 0.183046 5 C s 42 0.164214 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513883D-01 + Vector 21 Occ=2.000000D+00 E=-7.513882D-01 MO Center= 6.4D-01, 7.7D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261859 5 C s 42 0.240503 5 C s + 38 0.261859 5 C s 42 0.240502 5 C s 20 -0.184953 3 C s 11 0.155130 2 C s - Vector 22 Occ=2.000000D+00 E=-6.830204D-01 + Vector 22 Occ=2.000000D+00 E=-6.830205D-01 MO Center= -2.3D-01, -5.8D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.209408 11 C s 29 0.192520 4 C s + 92 0.209408 11 C s 29 0.192519 4 C s 96 0.172900 11 C s 84 0.169579 10 O px 85 -0.162676 10 O py - Vector 23 Occ=2.000000D+00 E=-6.475478D-01 + Vector 23 Occ=2.000000D+00 E=-6.475480D-01 MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -8358,81 +8367,81 @@ aspirin MO Center= 7.1D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215317 7 C px 85 -0.185928 10 O py + 57 0.215317 7 C px 85 -0.185927 10 O py 48 -0.166254 6 C px 11 0.150735 2 C s Vector 25 Occ=2.000000D+00 E=-5.913266D-01 MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.197000 13 O py 58 -0.185082 7 C py - 85 -0.184187 10 O py 94 0.172220 11 C py - 48 0.153702 6 C px + 112 -0.197000 13 O py 58 0.185081 7 C py + 85 0.184188 10 O py 94 -0.172221 11 C py + 48 -0.153702 6 C px - Vector 26 Occ=2.000000D+00 E=-5.327242D-01 + Vector 26 Occ=2.000000D+00 E=-5.327241D-01 MO Center= 1.2D-01, -1.1D+00, -9.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197130 11 C py 22 0.193265 3 C py - 13 -0.186158 2 C py 85 -0.184914 10 O py - 124 -0.160481 17 H s 48 0.152132 6 C px + 94 -0.197130 11 C py 22 -0.193265 3 C py + 13 0.186158 2 C py 85 0.184914 10 O py + 124 0.160481 17 H s 48 -0.152131 6 C px - Vector 27 Occ=2.000000D+00 E=-5.092438D-01 + Vector 27 Occ=2.000000D+00 E=-5.092439D-01 MO Center= 2.8D-01, -7.8D-01, -2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210551 8 O s 30 0.197316 4 C px + 69 0.210552 8 O s 30 0.197315 4 C px 57 -0.194499 7 C px 4 -0.165754 1 C py - 111 -0.166399 13 O px 12 0.159652 2 C px + 111 -0.166400 13 O px 12 0.159652 2 C px Vector 28 Occ=2.000000D+00 E=-4.987288D-01 MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.290260 12 C py 41 0.217202 5 C pz - 76 0.209957 9 O py 40 -0.198666 5 C py - 105 0.171178 12 C s 101 0.165971 12 C s + 103 0.290261 12 C py 41 0.217202 5 C pz + 76 0.209957 9 O py 40 -0.198668 5 C py + 105 0.171179 12 C s 101 0.165971 12 C s 78 -0.164356 9 O s - Vector 29 Occ=2.000000D+00 E=-4.860646D-01 + Vector 29 Occ=2.000000D+00 E=-4.860647D-01 MO Center= 4.9D-01, -3.0D-01, -5.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.201857 4 C px 126 0.161336 18 H s - 85 -0.158879 10 O py 31 -0.156024 4 C py + 30 0.201858 4 C px 126 0.161336 18 H s + 85 -0.158879 10 O py 31 -0.156023 4 C py 51 0.156522 6 C s 97 -0.154434 11 C px - 113 0.151499 13 O pz + 113 0.151500 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.733238D-01 + Vector 30 Occ=2.000000D+00 E=-4.733240D-01 MO Center= 3.0D-01, 5.9D-01, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.273120 9 O s 77 0.236919 9 O pz + 78 0.273119 9 O s 77 0.236917 9 O pz 113 -0.213056 13 O pz 51 0.166936 6 C s - Vector 31 Occ=2.000000D+00 E=-4.705641D-01 + Vector 31 Occ=2.000000D+00 E=-4.705642D-01 MO Center= -9.5D-01, -5.2D-01, 8.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.253983 8 O s 84 0.231829 10 O px - 66 -0.198693 8 O px 87 0.195865 10 O s - 67 -0.189722 8 O py 31 -0.157742 4 C py - 65 0.154563 8 O s 92 -0.151217 11 C s + 69 0.253981 8 O s 84 0.231827 10 O px + 66 -0.198693 8 O px 87 0.195863 10 O s + 67 -0.189720 8 O py 31 -0.157742 4 C py + 65 0.154562 8 O s 92 -0.151217 11 C s Vector 32 Occ=2.000000D+00 E=-4.598705D-01 MO Center= -1.2D-01, 1.1D+00, 2.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.240430 5 C px 102 0.213314 12 C px + 39 0.240428 5 C px 102 0.213313 12 C px 75 0.167310 9 O px 69 0.165213 8 O s - Vector 33 Occ=2.000000D+00 E=-4.536194D-01 + Vector 33 Occ=2.000000D+00 E=-4.536195D-01 MO Center= -1.3D+00, 6.3D-04, 2.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.297167 11 C pz 86 0.274366 10 O pz - 68 0.255831 8 O pz 90 0.174013 10 O pz - 99 0.165011 11 C pz + 95 0.297166 11 C pz 86 0.274366 10 O pz + 68 0.255830 8 O pz 90 0.174013 10 O pz + 99 0.165010 11 C pz Vector 34 Occ=2.000000D+00 E=-4.503553D-01 MO Center= 5.8D-01, -8.8D-01, -2.9D-02, r^2= 6.4D+00 @@ -8441,58 +8450,58 @@ aspirin 4 0.234761 1 C py 12 0.222942 2 C px 13 0.194738 2 C py 122 0.192313 16 H s 3 0.170034 1 C px 49 -0.169356 6 C py - 120 -0.169103 15 H s + 120 -0.169104 15 H s Vector 35 Occ=2.000000D+00 E=-4.188723D-01 MO Center= 4.7D-01, 2.7D+00, 5.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.333557 5 C pz 130 0.262026 20 H s + 41 0.333556 5 C pz 130 0.262026 20 H s 40 0.214786 5 C py 131 0.212723 20 H s Vector 36 Occ=2.000000D+00 E=-4.091345D-01 MO Center= 4.8D-01, 1.9D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.277651 9 O pz 104 -0.201285 12 C pz - 113 0.190336 13 O pz 22 0.185447 3 C py + 77 0.277652 9 O pz 104 -0.201285 12 C pz + 113 0.190335 13 O pz 22 0.185446 3 C py 81 0.154878 9 O pz Vector 37 Occ=2.000000D+00 E=-4.035665D-01 MO Center= -1.1D+00, 3.8D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.280228 8 O px 84 0.280831 10 O px - 53 -0.181377 6 C py 85 0.182106 10 O py - 87 0.179323 10 O s 97 0.174905 11 C px - 70 0.169292 8 O px 51 -0.158761 6 C s + 66 0.280227 8 O px 84 0.280830 10 O px + 53 -0.181377 6 C py 85 0.182105 10 O py + 87 0.179322 10 O s 97 0.174904 11 C px + 70 0.169292 8 O px 51 -0.158760 6 C s 93 -0.158348 11 C px 88 0.151316 10 O px Vector 38 Occ=2.000000D+00 E=-3.932326D-01 MO Center= 7.5D-01, 3.8D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.243715 13 O px 39 -0.234214 5 C px - 21 -0.222818 3 C px 30 0.203493 4 C px - 3 0.191923 1 C px + 111 -0.243715 13 O px 39 0.234213 5 C px + 21 0.222818 3 C px 30 -0.203493 4 C px + 3 -0.191923 1 C px Vector 39 Occ=2.000000D+00 E=-3.825458D-01 MO Center= 6.2D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.213683 4 C py 4 0.195526 1 C py - 22 -0.187453 3 C py 23 0.170973 3 C pz - 14 0.167510 2 C pz 13 -0.160243 2 C py - 124 0.157676 17 H s + 31 0.213684 4 C py 4 0.195526 1 C py + 22 -0.187454 3 C py 23 0.170972 3 C pz + 14 0.167509 2 C pz 13 -0.160245 2 C py + 124 0.157677 17 H s - Vector 40 Occ=2.000000D+00 E=-3.689959D-01 + Vector 40 Occ=2.000000D+00 E=-3.689958D-01 MO Center= 2.6D-01, 3.6D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.296812 9 O px 102 0.199851 12 C px 79 0.188059 9 O px 57 -0.180914 7 C px - 30 -0.165653 4 C px 3 -0.161168 1 C px - 21 0.159447 3 C px 39 -0.159953 5 C px + 30 -0.165653 4 C px 3 -0.161167 1 C px + 21 0.159446 3 C px 39 -0.159953 5 C px Vector 41 Occ=2.000000D+00 E=-3.644586D-01 MO Center= 6.4D-01, -5.9D-01, -1.1D-01, r^2= 5.9D+00 @@ -8500,337 +8509,337 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 113 0.276032 13 O pz 117 0.190210 13 O pz 5 -0.183317 1 C pz 32 -0.183990 4 C pz - 112 -0.166941 13 O py 49 -0.154680 6 C py - 77 0.152600 9 O pz + 112 -0.166940 13 O py 49 -0.154679 6 C py + 77 0.152601 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.242138D-01 + Vector 42 Occ=2.000000D+00 E=-3.242140D-01 MO Center= -1.8D+00, 9.7D-02, -3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.446851 10 O pz 68 -0.379702 8 O pz - 90 0.350272 10 O pz 72 -0.268290 8 O pz - 111 0.168133 13 O px + 86 0.446848 10 O pz 68 -0.379701 8 O pz + 90 0.350270 10 O pz 72 -0.268290 8 O pz + 111 0.168139 13 O px - Vector 43 Occ=2.000000D+00 E=-3.115018D-01 + Vector 43 Occ=2.000000D+00 E=-3.115020D-01 MO Center= 4.2D-01, 9.0D-01, 9.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.463468 13 O px 75 -0.349001 9 O px - 115 0.344007 13 O px 79 -0.249542 9 O px - 86 -0.177629 10 O pz + 111 0.463464 13 O px 75 -0.349001 9 O px + 115 0.344005 13 O px 79 -0.249541 9 O px + 86 -0.177635 10 O pz Vector 44 Occ=2.000000D+00 E=-2.879046D-01 MO Center= -1.7D+00, -1.4D-01, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.429418 8 O py 76 -0.286010 9 O py - 71 0.283637 8 O py 66 -0.275197 8 O px - 51 0.242005 6 C s 85 0.205347 10 O py - 98 0.198963 11 C py 89 0.196735 10 O py - 80 -0.184487 9 O py 52 -0.173726 6 C px + 67 0.429424 8 O py 76 -0.285999 9 O py + 71 0.283641 8 O py 66 -0.275201 8 O px + 51 0.242009 6 C s 85 0.205350 10 O py + 98 0.198965 11 C py 89 0.196738 10 O py + 80 -0.184480 9 O py 52 -0.173729 6 C px - Vector 45 Occ=2.000000D+00 E=-2.845582D-01 + Vector 45 Occ=2.000000D+00 E=-2.845580D-01 MO Center= -2.2D-01, 8.9D-01, 7.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.477180 9 O py 80 0.308993 9 O py - 67 0.251382 8 O py 42 -0.199401 5 C s - 114 0.186050 13 O s 71 0.169158 8 O py - 66 -0.166149 8 O px 107 0.151695 12 C py + 76 0.477187 9 O py 80 0.308998 9 O py + 67 0.251372 8 O py 42 -0.199404 5 C s + 114 0.186054 13 O s 71 0.169152 8 O py + 66 -0.166142 8 O px 107 0.151698 12 C py - Vector 46 Occ=2.000000D+00 E=-2.737635D-01 + Vector 46 Occ=2.000000D+00 E=-2.737636D-01 MO Center= 3.9D-01, -1.5D+00, -4.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.319171 6 C pz 32 -0.291993 4 C pz - 14 -0.243992 2 C pz 5 0.235021 1 C pz - 54 0.234777 6 C pz 68 -0.221287 8 O pz - 36 -0.207422 4 C pz 18 -0.170181 2 C pz - 72 -0.162372 8 O pz 9 0.152928 1 C pz + 50 -0.319171 6 C pz 32 0.291993 4 C pz + 14 0.243991 2 C pz 5 -0.235019 1 C pz + 54 -0.234777 6 C pz 68 0.221288 8 O pz + 36 0.207422 4 C pz 18 0.170180 2 C pz + 72 0.162373 8 O pz 9 -0.152927 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.618050D-01 + Vector 47 Occ=2.000000D+00 E=-2.618049D-01 MO Center= 7.4D-01, -9.1D-01, -2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.293469 3 C pz 59 -0.289012 7 C pz - 113 0.243313 13 O pz 14 -0.220190 2 C pz - 27 0.212091 3 C pz 117 0.199616 13 O pz - 5 0.197141 1 C pz 63 -0.174867 7 C pz - 18 -0.166921 2 C pz 76 0.162879 9 O py + 113 0.243313 13 O pz 14 -0.220191 2 C pz + 27 0.212091 3 C pz 117 0.199615 13 O pz + 5 0.197142 1 C pz 63 -0.174867 7 C pz + 18 -0.166922 2 C pz 76 0.162879 9 O py - Vector 48 Occ=0.000000D+00 E=-6.404425D-02 + Vector 48 Occ=0.000000D+00 E=-6.404432D-02 MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.331469 11 C pz 36 0.321959 4 C pz 54 0.284527 6 C pz 32 0.277739 4 C pz - 68 -0.275999 8 O pz 72 -0.265976 8 O pz - 9 -0.250458 1 C pz 99 0.246781 11 C pz + 68 -0.275999 8 O pz 72 -0.265977 8 O pz + 9 -0.250457 1 C pz 99 0.246781 11 C pz 59 -0.231542 7 C pz 63 -0.228021 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.909424D-02 + Vector 49 Occ=0.000000D+00 E=-1.909437D-02 MO Center= 8.0D-01, -8.6D-01, 3.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.388542 2 C pz 9 0.382785 1 C pz - 27 -0.356401 3 C pz 63 -0.322839 7 C pz - 59 -0.302529 7 C pz 14 0.294867 2 C pz - 5 0.290476 1 C pz 23 -0.267543 3 C pz - 102 0.245351 12 C px 106 0.221247 12 C px + 18 0.388544 2 C pz 9 0.382787 1 C pz + 27 -0.356402 3 C pz 63 -0.322841 7 C pz + 59 -0.302530 7 C pz 14 0.294869 2 C pz + 5 0.290478 1 C pz 23 -0.267544 3 C pz + 102 0.245347 12 C px 106 0.221244 12 C px - Vector 50 Occ=0.000000D+00 E=-6.831126D-03 + Vector 50 Occ=0.000000D+00 E=-6.830810D-03 MO Center= 5.8D-01, 1.4D+00, 3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.509478 12 C px 106 0.429007 12 C px - 79 -0.361485 9 O px 75 -0.357184 9 O px - 129 0.322681 19 H s 133 -0.303911 21 H s - 15 0.218982 2 C s 61 -0.210520 7 C px - 111 -0.205742 13 O px 27 0.199761 3 C pz + 102 0.509479 12 C px 106 0.429009 12 C px + 79 -0.361487 9 O px 75 -0.357185 9 O px + 129 0.322683 19 H s 133 -0.303913 21 H s + 15 0.218983 2 C s 61 -0.210521 7 C px + 111 -0.205742 13 O px 27 0.199759 3 C pz - Vector 51 Occ=0.000000D+00 E= 3.973241D-02 + Vector 51 Occ=0.000000D+00 E= 3.973225D-02 MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.454456 4 C pz 95 -0.448574 11 C pz 99 -0.431732 11 C pz 27 -0.332307 3 C pz 54 0.314722 6 C pz 18 -0.309322 2 C pz - 32 0.291357 4 C pz 72 0.277515 8 O pz - 50 0.258460 6 C pz 68 0.254802 8 O pz + 32 0.291357 4 C pz 72 0.277514 8 O pz + 50 0.258460 6 C pz 68 0.254801 8 O pz - Vector 52 Occ=0.000000D+00 E= 6.023091D-02 + Vector 52 Occ=0.000000D+00 E= 6.023084D-02 MO Center= -2.5D+00, 1.0D+00, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.326630 14 H s 87 -0.825609 10 O s - 96 0.511952 11 C s 52 0.439512 6 C px - 88 0.440785 10 O px 60 -0.386845 7 C s - 42 -0.339074 5 C s 129 0.329973 19 H s - 51 -0.277447 6 C s 84 0.274541 10 O px + 119 1.326631 14 H s 87 -0.825608 10 O s + 96 0.511951 11 C s 52 0.439512 6 C px + 88 0.440785 10 O px 60 -0.386844 7 C s + 42 -0.339073 5 C s 129 0.329972 19 H s + 51 -0.277448 6 C s 84 0.274541 10 O px - Vector 53 Occ=0.000000D+00 E= 8.444923D-02 + Vector 53 Occ=0.000000D+00 E= 8.444915D-02 MO Center= 1.4D+00, -1.2D+00, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.961762 18 H s 123 0.826990 16 H s - 33 -0.794115 4 C s 125 0.730993 17 H s - 24 -0.660297 3 C s 42 0.547208 5 C s - 121 0.493287 15 H s 15 -0.485827 2 C s - 114 0.457273 13 O s 6 -0.440569 1 C s + 127 0.961763 18 H s 123 0.826991 16 H s + 33 -0.794115 4 C s 125 0.730995 17 H s + 24 -0.660297 3 C s 42 0.547203 5 C s + 121 0.493287 15 H s 15 -0.485828 2 C s + 114 0.457271 13 O s 6 -0.440569 1 C s - Vector 54 Occ=0.000000D+00 E= 1.097450D-01 + Vector 54 Occ=0.000000D+00 E= 1.097451D-01 MO Center= 6.6D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.131493 5 C s 133 -1.158004 21 H s - 131 -0.957951 20 H s 129 -0.829392 19 H s - 105 -0.655369 12 C s 114 0.449468 13 O s - 123 -0.427689 16 H s 125 -0.374860 17 H s - 119 0.339606 14 H s 62 -0.302708 7 C py + 42 2.131494 5 C s 133 -1.158005 21 H s + 131 -0.957952 20 H s 129 -0.829393 19 H s + 105 -0.655365 12 C s 114 0.449469 13 O s + 123 -0.427686 16 H s 125 -0.374858 17 H s + 119 0.339605 14 H s 62 -0.302709 7 C py - Vector 55 Occ=0.000000D+00 E= 1.279767D-01 + Vector 55 Occ=0.000000D+00 E= 1.279768D-01 MO Center= 7.9D-01, 1.6D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.048061 17 H s 133 -0.765775 21 H s - 129 -0.734486 19 H s 24 -0.729593 3 C s - 45 -0.711987 5 C pz 131 0.591068 20 H s - 114 -0.581824 13 O s 26 0.503627 3 C py - 127 0.481217 18 H s 42 0.439258 5 C s + 125 1.048065 17 H s 133 -0.765772 21 H s + 129 -0.734482 19 H s 24 -0.729597 3 C s + 45 -0.711986 5 C pz 131 0.591070 20 H s + 114 -0.581823 13 O s 26 0.503628 3 C py + 127 0.481216 18 H s 42 0.439253 5 C s - Vector 56 Occ=0.000000D+00 E= 1.405067D-01 + Vector 56 Occ=0.000000D+00 E= 1.405066D-01 MO Center= 1.0D+00, -1.1D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.256283 16 H s 24 0.992802 3 C s - 121 -0.947937 15 H s 15 -0.906319 2 C s - 125 -0.832136 17 H s 33 -0.640817 4 C s - 127 0.611099 18 H s 6 0.596655 1 C s - 129 -0.593212 19 H s 7 -0.580567 1 C px + 123 1.256280 16 H s 24 0.992802 3 C s + 121 -0.947938 15 H s 15 -0.906319 2 C s + 125 -0.832132 17 H s 33 -0.640820 4 C s + 127 0.611104 18 H s 6 0.596656 1 C s + 129 -0.593213 19 H s 7 -0.580568 1 C px Vector 57 Occ=0.000000D+00 E= 1.497807D-01 MO Center= 4.4D-01, -1.0D+00, -4.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.723358 12 C s 54 0.526866 6 C pz - 127 -0.525722 18 H s 33 0.500692 4 C s - 9 -0.485532 1 C pz 27 0.434026 3 C pz - 131 -0.429023 20 H s 36 -0.398652 4 C pz - 121 0.396449 15 H s 44 0.392873 5 C py + 105 0.723349 12 C s 54 0.526869 6 C pz + 127 -0.525721 18 H s 33 0.500688 4 C s + 9 -0.485535 1 C pz 27 0.434028 3 C pz + 131 -0.428994 20 H s 36 -0.398654 4 C pz + 121 0.396445 15 H s 44 0.392859 5 C py Vector 58 Occ=0.000000D+00 E= 1.597817D-01 MO Center= 5.9D-01, 1.6D+00, 9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.441140 20 H s 133 -0.758124 21 H s - 44 -0.720697 5 C py 6 -0.713916 1 C s - 121 0.674937 15 H s 127 -0.652583 18 H s - 45 -0.647915 5 C pz 96 0.594140 11 C s - 105 -0.539761 12 C s 15 -0.520423 2 C s + 131 1.441139 20 H s 133 -0.758125 21 H s + 44 -0.720693 5 C py 6 -0.713927 1 C s + 121 0.674935 15 H s 127 -0.652600 18 H s + 45 -0.647917 5 C pz 96 0.594141 11 C s + 105 -0.539757 12 C s 15 -0.520429 2 C s Vector 59 Occ=0.000000D+00 E= 1.660977D-01 MO Center= 1.6D+00, 1.3D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.379294 18 H s 129 1.062987 19 H s - 123 -0.998245 16 H s 16 0.894877 2 C px - 34 -0.894026 4 C px 33 -0.883650 4 C s - 43 0.848549 5 C px 6 0.799554 1 C s - 133 -0.754318 21 H s 125 -0.667397 17 H s + 127 1.379297 18 H s 129 1.062968 19 H s + 123 -0.998257 16 H s 16 0.894886 2 C px + 34 -0.894030 4 C px 33 -0.883649 4 C s + 43 0.848539 5 C px 6 0.799549 1 C s + 133 -0.754310 21 H s 125 -0.667416 17 H s Vector 60 Occ=0.000000D+00 E= 1.723710D-01 MO Center= 1.0D+00, 1.6D+00, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.128301 19 H s 133 -1.038856 21 H s - 123 0.993190 16 H s 43 0.928050 5 C px - 127 -0.771608 18 H s 16 -0.704249 2 C px - 125 0.592691 17 H s 34 0.579250 4 C px - 105 0.571629 12 C s 62 0.549682 7 C py + 129 1.128321 19 H s 133 -1.038861 21 H s + 123 0.993167 16 H s 43 0.928059 5 C px + 127 -0.771584 18 H s 16 -0.704233 2 C px + 125 0.592691 17 H s 34 0.579234 4 C px + 105 0.571625 12 C s 62 0.549675 7 C py - Vector 61 Occ=0.000000D+00 E= 1.832179D-01 + Vector 61 Occ=0.000000D+00 E= 1.832180D-01 MO Center= -4.9D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.483528 15 H s 125 -1.154137 17 H s - 15 -1.051395 2 C s 60 0.999311 7 C s - 105 0.944521 12 C s 24 0.911073 3 C s - 8 0.809013 1 C py 26 -0.796704 3 C py - 7 0.714506 1 C px 35 0.675135 4 C py + 121 1.483529 15 H s 125 -1.154127 17 H s + 15 -1.051399 2 C s 60 0.999311 7 C s + 105 0.944524 12 C s 24 0.911075 3 C s + 8 0.809012 1 C py 26 -0.796695 3 C py + 7 0.714503 1 C px 35 0.675134 4 C py Vector 62 Occ=0.000000D+00 E= 2.151475D-01 MO Center= -1.0D+00, -8.3D-02, -1.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.035943 11 C s 6 1.197585 1 C s - 105 1.058234 12 C s 52 0.855636 6 C px - 33 -0.784323 4 C s 121 -0.739410 15 H s - 51 -0.621530 6 C s 89 0.604411 10 O py - 87 -0.555302 10 O s 25 0.503422 3 C px + 96 2.035954 11 C s 6 1.197588 1 C s + 105 1.058219 12 C s 52 0.855639 6 C px + 33 -0.784327 4 C s 121 -0.739411 15 H s + 51 -0.621532 6 C s 89 0.604415 10 O py + 87 -0.555307 10 O s 25 0.503424 3 C px - Vector 63 Occ=0.000000D+00 E= 2.286258D-01 + Vector 63 Occ=0.000000D+00 E= 2.286261D-01 MO Center= 1.2D-01, 1.4D+00, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.996788 12 C s 42 -1.294512 5 C s - 44 1.019775 5 C py 96 -0.935656 11 C s - 24 -0.851576 3 C s 45 -0.735873 5 C pz - 107 0.716051 12 C py 60 -0.609994 7 C s - 15 0.586088 2 C s 51 0.557697 6 C s + 105 1.996810 12 C s 42 -1.294516 5 C s + 44 1.019782 5 C py 96 -0.935637 11 C s + 24 -0.851580 3 C s 45 -0.735873 5 C pz + 107 0.716047 12 C py 60 -0.610022 7 C s + 15 0.586092 2 C s 51 0.557703 6 C s - Vector 64 Occ=0.000000D+00 E= 2.405045D-01 + Vector 64 Occ=0.000000D+00 E= 2.405044D-01 MO Center= 1.4D-01, -7.3D-01, -8.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.153019 7 C s 33 -1.077383 4 C s - 51 -1.002025 6 C s 16 0.985378 2 C px - 26 0.954946 3 C py 125 0.832828 17 H s - 62 -0.707469 7 C py 17 -0.701510 2 C py - 98 -0.673834 11 C py 69 -0.601987 8 O s + 60 2.153011 7 C s 33 -1.077381 4 C s + 51 -1.002016 6 C s 16 0.985382 2 C px + 26 0.954944 3 C py 125 0.832828 17 H s + 62 -0.707473 7 C py 17 -0.701507 2 C py + 98 -0.673835 11 C py 69 -0.601980 8 O s - Vector 65 Occ=0.000000D+00 E= 2.690702D-01 + Vector 65 Occ=0.000000D+00 E= 2.690704D-01 MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.551036 12 C py 42 -1.417429 5 C s - 44 0.997310 5 C py 6 0.734683 1 C s - 53 0.733077 6 C py 78 0.708784 9 O s - 24 0.681611 3 C s 8 0.653592 1 C py - 45 -0.609065 5 C pz 123 0.611745 16 H s + 107 -1.551035 12 C py 42 1.417435 5 C s + 44 -0.997312 5 C py 6 -0.734697 1 C s + 53 -0.733078 6 C py 78 -0.708789 9 O s + 24 -0.681609 3 C s 8 -0.653590 1 C py + 45 0.609060 5 C pz 123 -0.611746 16 H s Vector 66 Occ=0.000000D+00 E= 2.811007D-01 MO Center= 2.2D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.982214 4 C s 6 -1.472895 1 C s - 25 -1.398811 3 C px 96 1.151157 11 C s - 17 1.006245 2 C py 34 -0.975076 4 C px - 69 -0.888041 8 O s 97 -0.852443 11 C px - 51 0.798490 6 C s 7 -0.642363 1 C px + 33 1.982207 4 C s 6 -1.472886 1 C s + 25 -1.398808 3 C px 96 1.151152 11 C s + 17 1.006239 2 C py 34 -0.975068 4 C px + 69 -0.888038 8 O s 97 -0.852442 11 C px + 51 0.798477 6 C s 7 -0.642361 1 C px - Vector 67 Occ=0.000000D+00 E= 3.121476D-01 + Vector 67 Occ=0.000000D+00 E= 3.121478D-01 MO Center= 7.4D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.421646 3 C s 108 1.408591 12 C pz - 7 -1.366524 1 C px 78 -1.239226 9 O s - 35 1.095996 4 C py 26 1.053346 3 C py - 53 1.040175 6 C py 8 0.988202 1 C py - 15 -0.954248 2 C s 17 0.904384 2 C py + 24 2.421708 3 C s 108 1.408518 12 C pz + 7 -1.366567 1 C px 78 -1.239169 9 O s + 35 1.096075 4 C py 26 1.053374 3 C py + 53 1.040145 6 C py 8 0.988163 1 C py + 15 -0.954372 2 C s 17 0.904423 2 C py - Vector 68 Occ=0.000000D+00 E= 3.171270D-01 + Vector 68 Occ=0.000000D+00 E= 3.171269D-01 MO Center= 5.5D-01, -1.0D+00, 2.1D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.423921 2 C s 35 -1.418755 4 C py - 6 1.263872 1 C s 97 -1.237928 11 C px - 8 1.127087 1 C py 51 -1.053962 6 C s - 16 -1.048679 2 C px 61 -1.014269 7 C px - 53 0.995616 6 C py 52 -0.967492 6 C px + 15 2.423870 2 C s 35 -1.418693 4 C py + 6 1.263875 1 C s 97 -1.237942 11 C px + 8 1.127153 1 C py 51 -1.054005 6 C s + 16 -1.048687 2 C px 61 -1.014259 7 C px + 53 0.995684 6 C py 52 -0.967481 6 C px - Vector 69 Occ=0.000000D+00 E= 3.369147D-01 + Vector 69 Occ=0.000000D+00 E= 3.369151D-01 MO Center= 4.1D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.114903 7 C s 108 1.993392 12 C pz - 53 -1.459752 6 C py 8 -1.430442 1 C py - 78 -1.366107 9 O s 51 1.348280 6 C s - 24 -1.054960 3 C s 6 -0.978327 1 C s - 116 0.910901 13 O py 17 -0.814853 2 C py + 60 2.114895 7 C s 108 1.993420 12 C pz + 53 -1.459728 6 C py 8 -1.430420 1 C py + 78 -1.366130 9 O s 51 1.348286 6 C s + 24 -1.054930 3 C s 6 -0.978335 1 C s + 116 0.910902 13 O py 17 -0.814854 2 C py - Vector 70 Occ=0.000000D+00 E= 3.594845D-01 + Vector 70 Occ=0.000000D+00 E= 3.594844D-01 MO Center= -3.4D-01, -7.2D-01, -8.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.922326 6 C s 97 -1.941048 11 C px - 33 -1.691977 4 C s 52 -1.502661 6 C px - 17 -1.469049 2 C py 96 -1.418432 11 C s - 61 1.121954 7 C px 53 0.761170 6 C py - 60 0.732043 7 C s 98 0.710036 11 C py + 51 2.922323 6 C s 97 -1.941053 11 C px + 33 -1.691970 4 C s 52 -1.502659 6 C px + 17 -1.469043 2 C py 96 -1.418431 11 C s + 61 1.121954 7 C px 53 0.761184 6 C py + 60 0.732022 7 C s 98 0.710031 11 C py Vector 71 Occ=0.000000D+00 E= 3.920547D-01 MO Center= 1.3D-01, -1.1D+00, -3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.295815 1 C s 60 -2.201427 7 C s - 51 2.021508 6 C s 25 1.991681 3 C px - 98 -1.381079 11 C py 69 -1.321035 8 O s - 35 1.251377 4 C py 52 1.208145 6 C px - 61 1.199012 7 C px 53 1.148335 6 C py + 6 2.295816 1 C s 60 -2.201413 7 C s + 51 2.021506 6 C s 25 1.991681 3 C px + 98 -1.381075 11 C py 69 -1.321031 8 O s + 35 1.251377 4 C py 52 1.208141 6 C px + 61 1.199008 7 C px 53 1.148328 6 C py - Vector 72 Occ=0.000000D+00 E= 4.918200D-01 + Vector 72 Occ=0.000000D+00 E= 4.918197D-01 MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.402410 1 C s 53 2.262079 6 C py - 15 -2.245583 2 C s 24 -1.968842 3 C s - 33 1.951509 4 C s 8 1.706985 1 C py - 16 1.651306 2 C px 34 -1.633996 4 C px - 62 -1.589517 7 C py 26 -1.472651 3 C py + 6 2.402438 1 C s 53 2.262122 6 C py + 15 -2.245596 2 C s 24 -1.968856 3 C s + 33 1.951524 4 C s 8 1.707022 1 C py + 16 1.651325 2 C px 34 -1.634020 4 C px + 62 -1.589524 7 C py 26 -1.472665 3 C py Vector 73 Occ=0.000000D+00 E= 4.992682D-01 MO Center= 2.8D-01, -4.9D-01, 1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.264742 6 C py 6 2.010866 1 C s - 15 -1.854965 2 C s 61 1.843463 7 C px - 8 1.752840 1 C py 24 -1.668061 3 C s - 34 -1.661122 4 C px 16 1.541644 2 C px - 33 1.529432 4 C s 26 -1.329226 3 C py + 53 2.264722 6 C py 6 2.010847 1 C s + 15 -1.854935 2 C s 61 1.843441 7 C px + 8 1.752830 1 C py 24 -1.668036 3 C s + 34 -1.661108 4 C px 16 1.541623 2 C px + 33 1.529414 4 C s 26 -1.329209 3 C py - Vector 74 Occ=0.000000D+00 E= 5.116562D-01 + Vector 74 Occ=0.000000D+00 E= 5.116565D-01 MO Center= 2.9D-01, 2.1D-01, 1.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.471723 1 C s 52 -1.458527 6 C px - 33 1.378149 4 C s 15 -1.324902 2 C s - 24 -1.255889 3 C s 60 1.195414 7 C s - 7 1.185323 1 C px 35 1.097678 4 C py - 62 -1.056820 7 C py 26 -0.950657 3 C py + 6 1.471719 1 C s 52 -1.458547 6 C px + 33 1.378143 4 C s 15 -1.324894 2 C s + 24 -1.255885 3 C s 60 1.195420 7 C s + 7 1.185334 1 C px 35 1.097692 4 C py + 62 -1.056827 7 C py 26 -0.950652 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=263716864 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=263716864 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -8843,13 +8852,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03634997 y = -0.02365072 z = 0.07810029 + x = -0.03634995 y = -0.02364981 z = 0.07810061 moments of inertia (a.u.) ------------------ - 2480.510517476110 42.809191560419 49.862067630270 - 42.809191560419 1604.524591639529 -43.657736075124 - 49.862067630270 -43.657736075124 3695.503787569701 + 2480.509592328905 42.811675145560 49.864001386324 + 42.811675145560 1604.523075412566 -43.657813113541 + 49.864001386324 -43.657813113541 3695.502385001592 Multipole analysis of the density --------------------------------- @@ -8858,16 +8867,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.678868 0.066490 0.066490 0.545888 - 1 0 1 0 0.252004 -0.122219 -0.122219 0.496442 - 1 0 0 1 -0.754200 -3.191576 -3.191576 5.628951 + 1 1 0 0 0.678870 0.066490 0.066490 0.545890 + 1 0 1 0 0.251999 -0.122260 -0.122260 0.496518 + 1 0 0 1 -0.754200 -3.191589 -3.191589 5.628978 - 2 2 0 0 -51.867150 -405.272933 -405.272933 758.678716 - 2 1 1 0 -6.553543 13.922682 13.922682 -34.398908 - 2 1 0 1 -0.138784 14.663014 14.663014 -29.464812 - 2 0 2 0 -44.816877 -662.536509 -662.536509 1280.256141 - 2 0 1 1 -2.974573 -6.266713 -6.266713 9.558852 - 2 0 0 2 -60.313564 -81.429520 -81.429520 102.545476 + 2 2 0 0 -51.867157 -405.272686 -405.272686 758.678215 + 2 1 1 0 -6.553546 13.923338 13.923338 -34.400222 + 2 1 0 1 -0.138773 14.663522 14.663522 -29.465818 + 2 0 2 0 -44.816909 -662.536404 -662.536404 1280.255900 + 2 0 1 1 -2.974575 -6.266743 -6.266743 9.558912 + 2 0 0 2 -60.313561 -81.429391 -81.429391 102.545221 Parallel integral file used 503 records with 0 large values @@ -8891,39 +8900,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.636954 -4.400683 0.337306 0.000116 -0.000385 -0.000335 - 2 C 3.717824 -1.612193 -0.652414 0.000375 -0.001135 0.001048 - 3 C 1.700203 -5.607740 0.290290 -0.000017 0.000345 -0.000090 - 4 C 3.889314 -4.205823 -0.207210 -0.000160 0.000328 -0.000085 - 5 C 0.909025 6.592144 -0.556178 -0.000092 0.000985 0.001871 - 6 C -0.856030 -1.782780 -0.107600 0.000295 -0.001016 -0.000564 - 7 C 1.368596 -0.409217 -0.612284 -0.000393 0.000945 0.000363 - 8 O -5.354060 -2.008775 0.489403 0.000977 0.001426 -0.000226 - 9 O 0.983654 3.512031 2.889060 -0.000373 -0.000173 -0.000182 - 10 O -3.657651 1.822593 -0.427563 -0.000778 -0.000363 0.000468 - 11 C -3.445468 -0.736245 0.020799 -0.000256 -0.000367 0.000470 - 12 C 1.062856 4.028505 0.633874 0.001375 -0.000094 -0.000183 - 13 O 1.347919 2.178707 -1.252935 -0.001429 -0.000058 -0.000849 - 14 H -5.443280 2.302026 -0.269623 -0.000017 -0.000083 -0.000170 - 15 H -2.356788 -5.441902 0.725550 -0.000035 -0.000082 0.000012 - 16 H 5.381366 -0.488835 -1.057174 0.000176 0.000069 -0.000097 - 17 H 1.820262 -7.623091 0.641390 0.000128 -0.000112 0.000094 - 18 H 5.721106 -5.125725 -0.246871 0.000033 -0.000090 -0.000052 - 19 H -0.680789 6.635989 -1.878771 0.000169 -0.000068 -0.000630 - 20 H 0.665150 8.026397 0.899910 -0.000115 -0.000018 -0.000448 - 21 H 2.623776 6.979327 -1.648681 0.000022 -0.000053 -0.000416 + 1 C -0.636953 -4.400681 0.337305 0.000116 -0.000384 -0.000335 + 2 C 3.717827 -1.612194 -0.652414 0.000375 -0.001135 0.001049 + 3 C 1.700202 -5.607740 0.290287 -0.000018 0.000345 -0.000090 + 4 C 3.889316 -4.205825 -0.207211 -0.000160 0.000328 -0.000085 + 5 C 0.909021 6.592141 -0.556180 -0.000092 0.000985 0.001871 + 6 C -0.856028 -1.782779 -0.107599 0.000295 -0.001017 -0.000564 + 7 C 1.368598 -0.409217 -0.612283 -0.000394 0.000946 0.000363 + 8 O -5.354059 -2.008770 0.489404 0.000976 0.001425 -0.000226 + 9 O 0.983638 3.512034 2.889057 -0.000373 -0.000173 -0.000183 + 10 O -3.657646 1.822598 -0.427555 -0.000778 -0.000363 0.000468 + 11 C -3.445464 -0.736241 0.020803 -0.000255 -0.000366 0.000470 + 12 C 1.062850 4.028503 0.633870 0.001375 -0.000095 -0.000183 + 13 O 1.347927 2.178706 -1.252934 -0.001429 -0.000058 -0.000849 + 14 H -5.443275 2.302030 -0.269612 -0.000017 -0.000083 -0.000170 + 15 H -2.356788 -5.441898 0.725548 -0.000035 -0.000082 0.000012 + 16 H 5.381372 -0.488838 -1.057173 0.000176 0.000069 -0.000097 + 17 H 1.820259 -7.623092 0.641386 0.000128 -0.000112 0.000094 + 18 H 5.721107 -5.125731 -0.246873 0.000033 -0.000090 -0.000052 + 19 H -0.680787 6.635984 -1.878780 0.000169 -0.000068 -0.000630 + 20 H 0.665137 8.026393 0.899907 -0.000115 -0.000018 -0.000447 + 21 H 2.623776 6.979327 -1.648676 0.000022 -0.000053 -0.000416 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.47 | + | CPU | 0.07 | 15.84 | ---------------------------------------- - | WALL | 0.07 | 17.47 | + | WALL | 0.07 | 15.84 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -648.49549596 -7.7D-05 0.00162 0.00029 0.01273 0.03783 711.5 +@ 5 -648.49549597 -7.7D-05 0.00162 0.00029 0.01273 0.03785 720.6 ok @@ -8956,78 +8965,78 @@ rate(mb/s): 0.00e+00 0.00e+00 19 Stretch 10 11 1.37929 -0.00043 20 Stretch 10 14 0.98194 -0.00002 21 Stretch 12 13 1.40636 0.00030 - 22 Bend 1 3 4 119.67662 0.00017 - 23 Bend 1 3 17 120.01357 -0.00002 - 24 Bend 1 6 7 118.02014 -0.00001 - 25 Bend 1 6 11 115.86520 0.00009 - 26 Bend 2 4 3 119.92657 0.00016 - 27 Bend 2 4 18 119.74395 -0.00005 + 22 Bend 1 3 4 119.67664 0.00017 + 23 Bend 1 3 17 120.01356 -0.00002 + 24 Bend 1 6 7 118.02015 -0.00001 + 25 Bend 1 6 11 115.86524 0.00009 + 26 Bend 2 4 3 119.92654 0.00016 + 27 Bend 2 4 18 119.74398 -0.00005 28 Bend 2 7 6 120.75294 -0.00050 - 29 Bend 2 7 13 116.46293 0.00003 - 30 Bend 3 1 6 121.38898 0.00003 - 31 Bend 3 1 15 121.08015 -0.00004 + 29 Bend 2 7 13 116.46282 0.00003 + 30 Bend 3 1 6 121.38901 0.00003 + 31 Bend 3 1 15 121.08014 -0.00004 32 Bend 3 4 18 120.32945 -0.00011 - 33 Bend 4 2 7 120.23347 0.00016 - 34 Bend 4 2 16 121.33762 -0.00010 - 35 Bend 4 3 17 120.30970 -0.00015 - 36 Bend 5 12 9 127.57398 -0.00010 - 37 Bend 5 12 13 109.73899 0.00040 - 38 Bend 6 1 15 117.53045 0.00002 - 39 Bend 6 7 13 122.66828 0.00048 + 33 Bend 4 2 7 120.23345 0.00016 + 34 Bend 4 2 16 121.33758 -0.00010 + 35 Bend 4 3 17 120.30969 -0.00015 + 36 Bend 5 12 9 127.57384 -0.00010 + 37 Bend 5 12 13 109.73904 0.00040 + 38 Bend 6 1 15 117.53043 0.00002 + 39 Bend 6 7 13 122.66839 0.00048 40 Bend 6 11 8 124.10726 0.00011 - 41 Bend 6 11 10 115.78330 0.00056 - 42 Bend 7 2 16 118.42489 -0.00006 - 43 Bend 7 6 11 126.11355 -0.00008 - 44 Bend 7 13 12 120.38775 -0.00010 - 45 Bend 8 11 10 120.10926 -0.00067 - 46 Bend 9 12 13 122.68473 -0.00030 - 47 Bend 11 10 14 108.50233 -0.00005 - 48 Bend 12 5 19 109.25590 -0.00001 + 41 Bend 6 11 10 115.78333 0.00056 + 42 Bend 7 2 16 118.42495 -0.00006 + 43 Bend 7 6 11 126.11350 -0.00008 + 44 Bend 7 13 12 120.38774 -0.00010 + 45 Bend 8 11 10 120.10924 -0.00067 + 46 Bend 9 12 13 122.68481 -0.00030 + 47 Bend 11 10 14 108.50226 -0.00005 + 48 Bend 12 5 19 109.25591 -0.00001 49 Bend 12 5 20 109.88391 0.00031 - 50 Bend 12 5 21 110.26256 -0.00006 + 50 Bend 12 5 21 110.26255 -0.00006 51 Bend 19 5 20 110.27239 -0.00003 - 52 Bend 19 5 21 107.17505 -0.00023 - 53 Bend 20 5 21 109.95077 -0.00001 - 54 Torsion 1 3 4 2 -0.00267 -0.00002 - 55 Torsion 1 3 4 18 179.94073 0.00000 - 56 Torsion 1 6 7 2 -0.39830 -0.00012 - 57 Torsion 1 6 7 13 175.54866 -0.00016 - 58 Torsion 1 6 11 8 0.16382 -0.00002 - 59 Torsion 1 6 11 10 -179.68381 -0.00007 - 60 Torsion 2 4 3 17 -179.88361 0.00002 - 61 Torsion 2 7 6 11 179.20011 -0.00021 - 62 Torsion 2 7 13 12 -104.85988 0.00017 - 63 Torsion 3 1 6 7 0.17730 0.00007 - 64 Torsion 3 1 6 11 -179.46216 0.00015 - 65 Torsion 3 4 2 7 -0.21794 -0.00003 - 66 Torsion 3 4 2 16 -179.47723 0.00006 - 67 Torsion 4 2 7 6 0.42425 0.00010 - 68 Torsion 4 2 7 13 -175.76491 0.00012 - 69 Torsion 4 3 1 6 0.02025 0.00000 + 52 Bend 19 5 21 107.17503 -0.00023 + 53 Bend 20 5 21 109.95080 -0.00001 + 54 Torsion 1 3 4 2 -0.00268 -0.00002 + 55 Torsion 1 3 4 18 179.94072 0.00000 + 56 Torsion 1 6 7 2 -0.39834 -0.00012 + 57 Torsion 1 6 7 13 175.54859 -0.00016 + 58 Torsion 1 6 11 8 0.16372 -0.00002 + 59 Torsion 1 6 11 10 -179.68388 -0.00007 + 60 Torsion 2 4 3 17 -179.88362 0.00002 + 61 Torsion 2 7 6 11 179.20007 -0.00021 + 62 Torsion 2 7 13 12 -104.86033 0.00017 + 63 Torsion 3 1 6 7 0.17731 0.00007 + 64 Torsion 3 1 6 11 -179.46214 0.00015 + 65 Torsion 3 4 2 7 -0.21796 -0.00003 + 66 Torsion 3 4 2 16 -179.47722 0.00006 + 67 Torsion 4 2 7 6 0.42429 0.00010 + 68 Torsion 4 2 7 13 -175.76484 0.00012 + 69 Torsion 4 3 1 6 0.02026 0.00000 70 Torsion 4 3 1 15 -179.73895 0.00007 - 71 Torsion 5 12 13 7 -175.78232 -0.00029 - 72 Torsion 6 1 3 17 179.90155 -0.00004 - 73 Torsion 6 7 2 16 179.70486 0.00001 - 74 Torsion 6 7 13 12 79.03063 0.00023 - 75 Torsion 6 11 10 14 -179.22302 -0.00006 - 76 Torsion 7 2 4 18 179.83832 -0.00005 - 77 Torsion 7 6 1 15 179.94474 0.00001 - 78 Torsion 7 6 11 8 -179.44220 0.00007 - 79 Torsion 7 6 11 10 0.71018 0.00001 - 80 Torsion 7 13 12 9 4.73181 -0.00041 - 81 Torsion 8 11 10 14 0.92282 -0.00011 - 82 Torsion 9 12 5 19 -122.33750 -0.00016 + 71 Torsion 5 12 13 7 -175.78215 -0.00029 + 72 Torsion 6 1 3 17 179.90156 -0.00004 + 73 Torsion 6 7 2 16 179.70488 0.00001 + 74 Torsion 6 7 13 12 79.03021 0.00023 + 75 Torsion 6 11 10 14 -179.22300 -0.00006 + 76 Torsion 7 2 4 18 179.83830 -0.00005 + 77 Torsion 7 6 1 15 179.94476 0.00001 + 78 Torsion 7 6 11 8 -179.44229 0.00007 + 79 Torsion 7 6 11 10 0.71011 0.00001 + 80 Torsion 7 13 12 9 4.73204 -0.00041 + 81 Torsion 8 11 10 14 0.92288 -0.00011 + 82 Torsion 9 12 5 19 -122.33751 -0.00016 83 Torsion 9 12 5 20 -1.23111 -0.00000 - 84 Torsion 9 12 5 21 120.12125 0.00016 - 85 Torsion 11 6 1 15 0.30528 0.00009 - 86 Torsion 11 6 7 13 -4.85293 -0.00025 - 87 Torsion 13 7 2 16 3.51571 0.00003 - 88 Torsion 13 12 5 19 58.20847 -0.00029 - 89 Torsion 13 12 5 20 179.31487 -0.00013 - 90 Torsion 13 12 5 21 -59.33277 0.00002 - 91 Torsion 15 1 3 17 0.14234 0.00002 - 92 Torsion 16 2 4 18 0.57903 0.00004 - 93 Torsion 17 3 4 18 0.05980 0.00004 + 84 Torsion 9 12 5 21 120.12127 0.00016 + 85 Torsion 11 6 1 15 0.30531 0.00009 + 86 Torsion 11 6 7 13 -4.85300 -0.00025 + 87 Torsion 13 7 2 16 3.51575 0.00003 + 88 Torsion 13 12 5 19 58.20852 -0.00029 + 89 Torsion 13 12 5 20 179.31492 -0.00013 + 90 Torsion 13 12 5 21 -59.33270 0.00002 + 91 Torsion 15 1 3 17 0.14235 0.00002 + 92 Torsion 16 2 4 18 0.57904 0.00004 + 93 Torsion 17 3 4 18 0.05979 0.00004 NWChem DFT Module @@ -9108,21 +9117,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 702.7 - Time prior to 1st pass: 702.7 + Time after variat. SCF: 657.6 + Time prior to 1st pass: 657.6 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.952D+06 #integrals = 2.199D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66297 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -9131,22 +9140,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4954657220 -1.43D+03 2.01D-04 2.80D-04 721.2 - d= 0,ls=0.0,diis 2 -648.4955371355 -7.14D-05 6.12D-05 1.63D-05 727.6 - d= 0,ls=0.0,diis 3 -648.4955327030 4.43D-06 4.12D-05 6.55D-05 734.0 - d= 0,ls=0.0,diis 4 -648.4955392398 -6.54D-06 6.83D-06 9.27D-07 740.8 - d= 0,ls=0.0,diis 5 -648.4955393156 -7.58D-08 2.84D-06 2.02D-07 747.2 + d= 0,ls=0.0,diis 1 -648.4954656772 -1.43D+03 2.01D-04 2.80D-04 676.2 + d= 0,ls=0.0,diis 2 -648.4955371395 -7.15D-05 6.12D-05 1.63D-05 681.9 + d= 0,ls=0.0,diis 3 -648.4955327034 4.44D-06 4.12D-05 6.55D-05 687.6 + d= 0,ls=0.0,diis 4 -648.4955392451 -6.54D-06 6.83D-06 9.28D-07 693.3 + d= 0,ls=0.0,diis 5 -648.4955393209 -7.58D-08 2.84D-06 2.02D-07 699.0 - Total DFT energy = -648.495539315605 - One electron energy = -2426.311980299743 - Coulomb energy = 1086.453961629523 - Exchange-Corr. energy = -86.121021816596 - Nuclear repulsion energy = 777.483501171211 + Total DFT energy = -648.495539320909 + One electron energy = -2426.312511044237 + Coulomb energy = 1086.454226285979 + Exchange-Corr. energy = -86.121021216219 + Nuclear repulsion energy = 777.483766653568 - Numeric. integr. density = 93.999992415232 + Numeric. integr. density = 93.999992408421 - Total iterative time = 44.5s + Total iterative time = 41.4s @@ -9159,21 +9168,21 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 37 0.995338 5 C s - Vector 14 Occ=2.000000D+00 E=-1.123007D+00 + Vector 14 Occ=2.000000D+00 E=-1.123008D+00 MO Center= -1.6D+00, 4.3D-01, -2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.327497 10 O s 83 0.305641 10 O s - 92 0.214715 11 C s 65 0.204357 8 O s - 69 0.187875 8 O s 114 0.182939 13 O s + 87 0.327499 10 O s 83 0.305642 10 O s + 92 0.214715 11 C s 65 0.204356 8 O s + 69 0.187874 8 O s 114 0.182938 13 O s 110 0.150913 13 O s Vector 15 Occ=2.000000D+00 E=-1.113653D+00 MO Center= 3.7D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.328144 13 O s 110 0.292052 13 O s - 74 0.219424 9 O s 78 0.213760 9 O s + 114 0.328145 13 O s 110 0.292053 13 O s + 74 0.219423 9 O s 78 0.213759 9 O s 101 0.209097 12 C s 87 -0.162891 10 O s 83 -0.150174 10 O s @@ -9181,54 +9190,54 @@ aspirin MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352780 13 O s 74 -0.349892 9 O s - 78 -0.346071 9 O s 110 0.279837 13 O s - 104 -0.218392 12 C pz 73 0.158390 9 O s + 114 -0.352779 13 O s 74 0.349893 9 O s + 78 0.346072 9 O s 110 -0.279836 13 O s + 104 0.218393 12 C pz 73 -0.158390 9 O s Vector 17 Occ=2.000000D+00 E=-1.030051D+00 MO Center= -2.3D+00, -2.3D-01, 4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376515 8 O s 65 0.350549 8 O s - 87 -0.351491 10 O s 83 -0.297036 10 O s + 69 0.376516 8 O s 65 0.350550 8 O s + 87 -0.351490 10 O s 83 -0.297035 10 O s 94 -0.186101 11 C py 64 -0.160608 8 O s - Vector 18 Occ=2.000000D+00 E=-8.823120D-01 + Vector 18 Occ=2.000000D+00 E=-8.823121D-01 MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201877 6 C s 2 0.179840 1 C s - 56 0.172412 7 C s 11 0.169204 2 C s + 47 0.201877 6 C s 2 0.179841 1 C s + 56 0.172412 7 C s 11 0.169203 2 C s 20 0.166944 3 C s 29 0.167664 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920707D-01 + Vector 19 Occ=2.000000D+00 E=-7.920708D-01 MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.228144 4 C s 47 -0.224860 6 C s - 20 0.165012 3 C s 33 0.163301 4 C s + 29 0.228144 4 C s 47 -0.224861 6 C s + 20 0.165012 3 C s 33 0.163302 4 C s - Vector 20 Occ=2.000000D+00 E=-7.856876D-01 + Vector 20 Occ=2.000000D+00 E=-7.856875D-01 MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195599 1 C s 11 -0.190101 2 C s - 38 0.184030 5 C s 42 0.165008 5 C s + 2 0.195599 1 C s 11 -0.190100 2 C s + 38 0.184031 5 C s 42 0.165009 5 C s - Vector 21 Occ=2.000000D+00 E=-7.512562D-01 + Vector 21 Occ=2.000000D+00 E=-7.512561D-01 MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.262028 5 C s 42 0.240604 5 C s - 20 -0.184986 3 C s 11 0.154611 2 C s + 38 0.262029 5 C s 42 0.240605 5 C s + 20 -0.184985 3 C s 11 0.154611 2 C s - Vector 22 Occ=2.000000D+00 E=-6.831835D-01 + Vector 22 Occ=2.000000D+00 E=-6.831836D-01 MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.209670 11 C s 29 0.192497 4 C s - 96 0.172892 11 C s 84 0.169738 10 O px - 85 -0.164632 10 O py + 96 0.172892 11 C s 84 0.169737 10 O px + 85 -0.164633 10 O py Vector 23 Occ=2.000000D+00 E=-6.473576D-01 MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.8D+00 @@ -9236,242 +9245,242 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 112 0.258622 13 O py 20 -0.173659 3 C s - Vector 24 Occ=2.000000D+00 E=-6.131568D-01 + Vector 24 Occ=2.000000D+00 E=-6.131569D-01 MO Center= 7.9D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.216242 7 C px 85 -0.186196 10 O py 48 -0.166174 6 C px 11 0.151112 2 C s - Vector 25 Occ=2.000000D+00 E=-5.913343D-01 + Vector 25 Occ=2.000000D+00 E=-5.913342D-01 MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.197557 13 O py 58 -0.185513 7 C py - 85 -0.184410 10 O py 94 0.172367 11 C py - 48 0.154554 6 C px + 112 -0.197557 13 O py 58 0.185513 7 C py + 85 0.184411 10 O py 94 -0.172367 11 C py + 48 -0.154554 6 C px - Vector 26 Occ=2.000000D+00 E=-5.326059D-01 + Vector 26 Occ=2.000000D+00 E=-5.326058D-01 MO Center= 1.2D-01, -1.1D+00, -8.8D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197358 11 C py 22 0.193493 3 C py - 13 -0.185624 2 C py 85 -0.185395 10 O py - 124 -0.160656 17 H s 48 0.151876 6 C px - 6 0.150665 1 C s + 94 -0.197359 11 C py 22 -0.193493 3 C py + 13 0.185624 2 C py 85 0.185396 10 O py + 124 0.160656 17 H s 48 -0.151875 6 C px + 6 -0.150665 1 C s - Vector 27 Occ=2.000000D+00 E=-5.095067D-01 + Vector 27 Occ=2.000000D+00 E=-5.095069D-01 MO Center= 2.7D-01, -7.7D-01, -2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.211945 8 O s 30 0.196092 4 C px - 57 -0.193862 7 C px 111 -0.166805 13 O px - 4 -0.165864 1 C py 12 0.159588 2 C px + 69 0.211947 8 O s 30 0.196091 4 C px + 57 -0.193862 7 C px 111 -0.166806 13 O px + 4 -0.165865 1 C py 12 0.159587 2 C px Vector 28 Occ=2.000000D+00 E=-4.985128D-01 MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.289632 12 C py 41 0.218232 5 C pz - 76 0.209933 9 O py 40 -0.197852 5 C py - 105 0.171491 12 C s 78 -0.166007 9 O s - 101 0.166605 12 C s + 103 0.289633 12 C py 41 0.218233 5 C pz + 76 0.209932 9 O py 40 -0.197853 5 C py + 105 0.171492 12 C s 78 -0.166008 9 O s + 101 0.166606 12 C s - Vector 29 Occ=2.000000D+00 E=-4.860942D-01 + Vector 29 Occ=2.000000D+00 E=-4.860944D-01 MO Center= 4.8D-01, -2.9D-01, -5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203048 4 C px 126 0.160803 18 H s - 51 0.158745 6 C s 85 -0.158736 10 O py - 97 -0.155520 11 C px 31 -0.153770 4 C py - 113 0.150795 13 O pz + 30 0.203049 4 C px 126 0.160803 18 H s + 51 0.158747 6 C s 85 -0.158737 10 O py + 97 -0.155521 11 C px 31 -0.153769 4 C py + 113 0.150794 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.734200D-01 + Vector 30 Occ=2.000000D+00 E=-4.734201D-01 MO Center= 2.8D-01, 5.5D-01, 2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.267412 9 O s 77 0.231902 9 O pz - 113 -0.211044 13 O pz 51 0.166765 6 C s + 78 0.267407 9 O s 77 0.231898 9 O pz + 113 -0.211043 13 O pz 51 0.166764 6 C s Vector 31 Occ=2.000000D+00 E=-4.706838D-01 MO Center= -9.0D-01, -4.8D-01, 8.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.250388 8 O s 84 0.225570 10 O px - 66 -0.199098 8 O px 87 0.191794 10 O s - 67 -0.186303 8 O py 31 -0.158961 4 C py - 65 0.153076 8 O s 92 -0.150168 11 C s + 69 0.250382 8 O s 84 0.225565 10 O px + 66 -0.199097 8 O px 87 0.191790 10 O s + 67 -0.186297 8 O py 31 -0.158963 4 C py + 65 0.153073 8 O s 92 -0.150166 11 C s - Vector 32 Occ=2.000000D+00 E=-4.598330D-01 + Vector 32 Occ=2.000000D+00 E=-4.598329D-01 MO Center= -1.2D-01, 1.1D+00, 2.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.237488 5 C px 102 0.210530 12 C px + 39 0.237485 5 C px 102 0.210528 12 C px 75 0.165458 9 O px 69 0.163512 8 O s Vector 33 Occ=2.000000D+00 E=-4.536510D-01 MO Center= -1.2D+00, -2.3D-02, 2.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.292982 11 C pz 86 0.271716 10 O pz - 68 0.253390 8 O pz 90 0.172444 10 O pz - 99 0.163257 11 C pz + 95 0.292977 11 C pz 86 0.271713 10 O pz + 68 0.253388 8 O pz 90 0.172442 10 O pz + 99 0.163255 11 C pz Vector 34 Occ=2.000000D+00 E=-4.505183D-01 MO Center= 5.6D-01, -8.4D-01, -2.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.233202 1 C py 12 0.220308 2 C px - 13 0.193543 2 C py 122 0.190351 16 H s - 49 -0.170248 6 C py 3 0.167745 1 C px - 120 -0.167369 15 H s + 4 0.233201 1 C py 12 0.220307 2 C px + 13 0.193542 2 C py 122 0.190350 16 H s + 49 -0.170249 6 C py 3 0.167744 1 C px + 120 -0.167368 15 H s Vector 35 Occ=2.000000D+00 E=-4.184049D-01 MO Center= 4.6D-01, 2.7D+00, 7.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.332381 5 C pz 130 0.260955 20 H s + 41 0.332379 5 C pz 130 0.260955 20 H s 40 0.211970 5 C py 131 0.212091 20 H s - Vector 36 Occ=2.000000D+00 E=-4.091285D-01 + Vector 36 Occ=2.000000D+00 E=-4.091284D-01 MO Center= 4.7D-01, 3.1D-03, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.276383 9 O pz 104 -0.200336 12 C pz - 113 0.189134 13 O pz 22 0.185701 3 C py + 113 0.189132 13 O pz 22 0.185699 3 C py 81 0.154253 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.036039D-01 + Vector 37 Occ=2.000000D+00 E=-4.036040D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.280715 10 O px 66 0.277439 8 O px - 53 -0.181509 6 C py 85 0.179243 10 O py - 87 0.178317 10 O s 97 0.171872 11 C px - 70 0.167735 8 O px 93 -0.159199 11 C px - 51 -0.155169 6 C s 88 0.151785 10 O px + 84 0.280713 10 O px 66 0.277438 8 O px + 53 -0.181509 6 C py 85 0.179240 10 O py + 87 0.178316 10 O s 97 0.171870 11 C px + 70 0.167734 8 O px 93 -0.159200 11 C px + 51 -0.155167 6 C s 88 0.151785 10 O px - Vector 38 Occ=2.000000D+00 E=-3.932331D-01 + Vector 38 Occ=2.000000D+00 E=-3.932330D-01 MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.244242 13 O px 39 -0.233819 5 C px - 21 -0.223477 3 C px 30 0.204483 4 C px - 3 0.192766 1 C px + 111 -0.244242 13 O px 39 0.233817 5 C px + 21 0.223478 3 C px 30 -0.204484 4 C px + 3 -0.192767 1 C px - Vector 39 Occ=2.000000D+00 E=-3.825410D-01 + Vector 39 Occ=2.000000D+00 E=-3.825411D-01 MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.213570 4 C py 4 0.194657 1 C py + 31 0.213570 4 C py 4 0.194656 1 C py 22 -0.186502 3 C py 23 0.171140 3 C pz - 14 0.168052 2 C pz 13 -0.160260 2 C py + 14 0.168052 2 C pz 13 -0.160261 2 C py 124 0.157050 17 H s - Vector 40 Occ=2.000000D+00 E=-3.689919D-01 + Vector 40 Occ=2.000000D+00 E=-3.689917D-01 MO Center= 2.5D-01, 3.5D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.296728 9 O px 102 0.199567 12 C px - 79 0.188010 9 O px 57 -0.181571 7 C px - 30 -0.166860 4 C px 3 -0.162506 1 C px - 21 0.161491 3 C px 39 -0.158603 5 C px + 75 0.296729 9 O px 102 0.199568 12 C px + 79 0.188011 9 O px 57 -0.181570 7 C px + 30 -0.166859 4 C px 3 -0.162504 1 C px + 21 0.161489 3 C px 39 -0.158603 5 C px Vector 41 Occ=2.000000D+00 E=-3.643838D-01 MO Center= 6.5D-01, -5.8D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.276627 13 O pz 117 0.190537 13 O pz - 5 -0.183090 1 C pz 32 -0.183524 4 C pz - 112 -0.168623 13 O py 49 -0.154404 6 C py - 77 0.153449 9 O pz + 5 -0.183090 1 C pz 32 -0.183523 4 C pz + 112 -0.168623 13 O py 49 -0.154403 6 C py + 77 0.153451 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.246041D-01 + Vector 42 Occ=2.000000D+00 E=-3.246043D-01 MO Center= -1.8D+00, 1.0D-01, -3.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.445576 10 O pz 68 -0.380142 8 O pz - 90 0.349419 10 O pz 72 -0.268510 8 O pz - 111 0.169745 13 O px + 86 0.445573 10 O pz 68 -0.380141 8 O pz + 90 0.349417 10 O pz 72 -0.268510 8 O pz + 111 0.169752 13 O px - Vector 43 Occ=2.000000D+00 E=-3.116609D-01 + Vector 43 Occ=2.000000D+00 E=-3.116610D-01 MO Center= 4.2D-01, 8.9D-01, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.461690 13 O px 75 -0.348892 9 O px - 115 0.342511 13 O px 79 -0.249259 9 O px - 86 -0.178463 10 O pz + 111 0.461685 13 O px 75 -0.348892 9 O px + 115 0.342508 13 O px 79 -0.249258 9 O px + 86 -0.178469 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.881329D-01 + Vector 44 Occ=2.000000D+00 E=-2.881330D-01 MO Center= -1.8D+00, -2.1D-01, 3.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.437517 8 O py 71 0.289047 8 O py - 66 -0.281857 8 O px 76 -0.268581 9 O py - 51 0.247475 6 C s 85 0.208724 10 O py - 98 0.202108 11 C py 89 0.200158 10 O py - 52 -0.176017 6 C px 70 -0.174383 8 O px + 67 0.437526 8 O py 71 0.289053 8 O py + 66 -0.281861 8 O px 76 -0.268564 9 O py + 51 0.247479 6 C s 85 0.208727 10 O py + 98 0.202112 11 C py 89 0.200161 10 O py + 52 -0.176019 6 C px 70 -0.174386 8 O px - Vector 45 Occ=2.000000D+00 E=-2.845605D-01 + Vector 45 Occ=2.000000D+00 E=-2.845603D-01 MO Center= -1.3D-01, 9.6D-01, 7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.487227 9 O py 80 0.315677 9 O py - 67 0.235996 8 O py 42 -0.202720 5 C s - 114 0.189922 13 O s 71 0.158958 8 O py - 66 -0.156689 8 O px 107 0.154895 12 C py + 76 0.487236 9 O py 80 0.315683 9 O py + 67 0.235982 8 O py 42 -0.202723 5 C s + 114 0.189926 13 O s 71 0.158948 8 O py + 66 -0.156679 8 O px 107 0.154899 12 C py - Vector 46 Occ=2.000000D+00 E=-2.737952D-01 + Vector 46 Occ=2.000000D+00 E=-2.737953D-01 MO Center= 3.9D-01, -1.5D+00, -4.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318637 6 C pz 32 -0.291801 4 C pz - 14 -0.244430 2 C pz 5 0.235061 1 C pz - 54 0.234331 6 C pz 68 -0.220969 8 O pz - 36 -0.207302 4 C pz 18 -0.170545 2 C pz - 72 -0.162116 8 O pz 9 0.152900 1 C pz + 50 -0.318638 6 C pz 32 0.291802 4 C pz + 14 0.244429 2 C pz 5 -0.235060 1 C pz + 54 -0.234331 6 C pz 68 0.220970 8 O pz + 36 0.207303 4 C pz 18 0.170544 2 C pz + 72 0.162116 8 O pz 9 -0.152899 1 C pz Vector 47 Occ=2.000000D+00 E=-2.616994D-01 MO Center= 7.4D-01, -9.1D-01, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293916 3 C pz 59 -0.289174 7 C pz - 113 0.243185 13 O pz 14 -0.219335 2 C pz + 23 0.293915 3 C pz 59 -0.289173 7 C pz + 113 0.243186 13 O pz 14 -0.219336 2 C pz 27 0.212490 3 C pz 117 0.199326 13 O pz - 5 0.196326 1 C pz 63 -0.174923 7 C pz - 18 -0.166341 2 C pz 76 0.160368 9 O py + 5 0.196327 1 C pz 63 -0.174923 7 C pz + 18 -0.166342 2 C pz 76 0.160369 9 O py - Vector 48 Occ=0.000000D+00 E=-6.413881D-02 + Vector 48 Occ=0.000000D+00 E=-6.413886D-02 MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.332565 11 C pz 36 0.321297 4 C pz - 54 0.284073 6 C pz 32 0.277410 4 C pz + 95 0.332566 11 C pz 36 0.321297 4 C pz + 54 0.284072 6 C pz 32 0.277410 4 C pz 68 -0.276633 8 O pz 72 -0.266479 8 O pz - 9 -0.250329 1 C pz 99 0.247400 11 C pz + 9 -0.250328 1 C pz 99 0.247401 11 C pz 59 -0.231055 7 C pz 63 -0.227484 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.906399D-02 + Vector 49 Occ=0.000000D+00 E=-1.906411D-02 MO Center= 8.0D-01, -8.4D-01, 3.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.388124 2 C pz 9 0.382301 1 C pz - 27 -0.355333 3 C pz 63 -0.321736 7 C pz - 59 -0.301285 7 C pz 14 0.294211 2 C pz - 5 0.290027 1 C pz 23 -0.266646 3 C pz - 102 0.248871 12 C px 106 0.223667 12 C px + 18 0.388125 2 C pz 9 0.382301 1 C pz + 27 -0.355334 3 C pz 63 -0.321737 7 C pz + 59 -0.301286 7 C pz 14 0.294211 2 C pz + 5 0.290028 1 C pz 23 -0.266647 3 C pz + 102 0.248870 12 C px 106 0.223665 12 C px - Vector 50 Occ=0.000000D+00 E=-6.634603D-03 + Vector 50 Occ=0.000000D+00 E=-6.634306D-03 MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.507359 12 C px 106 0.426593 12 C px 79 -0.359606 9 O px 75 -0.355410 9 O px - 129 0.322257 19 H s 133 -0.303938 21 H s + 129 0.322258 19 H s 133 -0.303938 21 H s 15 0.218669 2 C s 61 -0.208674 7 C px - 111 -0.205433 13 O px 27 0.202688 3 C pz + 111 -0.205433 13 O px 27 0.202687 3 C pz - Vector 51 Occ=0.000000D+00 E= 3.945219D-02 + Vector 51 Occ=0.000000D+00 E= 3.945205D-02 MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -9481,239 +9490,239 @@ aspirin 32 0.291537 4 C pz 72 0.276869 8 O pz 50 0.258959 6 C pz 68 0.254474 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.991497D-02 + Vector 52 Occ=0.000000D+00 E= 5.991479D-02 MO Center= -2.5D+00, 1.1D+00, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327121 14 H s 87 -0.826572 10 O s - 96 0.510909 11 C s 88 0.440669 10 O px - 52 0.438436 6 C px 60 -0.384698 7 C s - 42 -0.344910 5 C s 129 0.336286 19 H s - 51 -0.275962 6 C s 84 0.274479 10 O px + 119 1.327122 14 H s 87 -0.826572 10 O s + 96 0.510907 11 C s 88 0.440670 10 O px + 52 0.438435 6 C px 60 -0.384696 7 C s + 42 -0.344912 5 C s 129 0.336288 19 H s + 51 -0.275962 6 C s 84 0.274480 10 O px - Vector 53 Occ=0.000000D+00 E= 8.450454D-02 + Vector 53 Occ=0.000000D+00 E= 8.450444D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.962108 18 H s 123 0.828739 16 H s - 33 -0.795500 4 C s 125 0.732497 17 H s - 24 -0.660806 3 C s 42 0.543503 5 C s - 121 0.495284 15 H s 15 -0.487624 2 C s - 114 0.456098 13 O s 6 -0.441868 1 C s + 127 0.962107 18 H s 123 0.828738 16 H s + 33 -0.795499 4 C s 125 0.732497 17 H s + 24 -0.660807 3 C s 42 0.543502 5 C s + 121 0.495286 15 H s 15 -0.487622 2 C s + 114 0.456099 13 O s 6 -0.441869 1 C s - Vector 54 Occ=0.000000D+00 E= 1.101110D-01 + Vector 54 Occ=0.000000D+00 E= 1.101112D-01 MO Center= 6.5D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.131910 5 C s 133 -1.158721 21 H s - 131 -0.959812 20 H s 129 -0.830577 19 H s - 105 -0.650784 12 C s 114 0.446876 13 O s - 123 -0.422341 16 H s 125 -0.374927 17 H s - 119 0.343585 14 H s 62 -0.303033 7 C py + 42 2.131909 5 C s 133 -1.158719 21 H s + 131 -0.959815 20 H s 129 -0.830575 19 H s + 105 -0.650779 12 C s 114 0.446877 13 O s + 123 -0.422337 16 H s 125 -0.374932 17 H s + 119 0.343586 14 H s 62 -0.303034 7 C py Vector 55 Occ=0.000000D+00 E= 1.281922D-01 MO Center= 7.8D-01, 1.4D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.054303 17 H s 133 -0.761869 21 H s - 24 -0.735575 3 C s 129 -0.730157 19 H s - 45 -0.707500 5 C pz 131 0.591632 20 H s - 114 -0.581395 13 O s 26 0.506097 3 C py - 127 0.478657 18 H s 42 0.438257 5 C s + 125 1.054303 17 H s 133 -0.761870 21 H s + 24 -0.735575 3 C s 129 -0.730160 19 H s + 45 -0.707500 5 C pz 131 0.591626 20 H s + 114 -0.581395 13 O s 26 0.506096 3 C py + 127 0.478656 18 H s 42 0.438264 5 C s Vector 56 Occ=0.000000D+00 E= 1.405556D-01 MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.253214 16 H s 24 0.990267 3 C s - 121 -0.953609 15 H s 15 -0.904633 2 C s - 125 -0.825521 17 H s 33 -0.652257 4 C s - 127 0.624772 18 H s 6 0.603937 1 C s - 7 -0.583217 1 C px 129 -0.583991 19 H s + 123 1.253216 16 H s 24 0.990267 3 C s + 121 -0.953614 15 H s 15 -0.904633 2 C s + 125 -0.825517 17 H s 33 -0.652263 4 C s + 127 0.624779 18 H s 6 0.603940 1 C s + 7 -0.583220 1 C px 129 -0.583986 19 H s - Vector 57 Occ=0.000000D+00 E= 1.498680D-01 + Vector 57 Occ=0.000000D+00 E= 1.498679D-01 MO Center= 4.5D-01, -9.9D-01, -4.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.731092 12 C s 54 0.528484 6 C pz - 127 -0.514463 18 H s 33 0.493172 4 C s - 9 -0.486153 1 C pz 131 -0.436893 20 H s - 27 0.434526 3 C pz 36 -0.399785 4 C pz - 44 0.398558 5 C py 121 0.384468 15 H s + 105 0.731085 12 C s 54 0.528486 6 C pz + 127 -0.514460 18 H s 33 0.493168 4 C s + 9 -0.486156 1 C pz 131 -0.436865 20 H s + 27 0.434530 3 C pz 36 -0.399787 4 C pz + 44 0.398545 5 C py 121 0.384466 15 H s Vector 58 Occ=0.000000D+00 E= 1.597278D-01 MO Center= 6.0D-01, 1.6D+00, 9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.433308 20 H s 133 -0.748442 21 H s - 6 -0.722820 1 C s 44 -0.713118 5 C py - 121 0.675262 15 H s 127 -0.674644 18 H s - 45 -0.647492 5 C pz 96 0.602214 11 C s - 105 -0.528527 12 C s 15 -0.525553 2 C s + 131 1.433310 20 H s 133 -0.748449 21 H s + 6 -0.722821 1 C s 44 -0.713116 5 C py + 121 0.675258 15 H s 127 -0.674645 18 H s + 45 -0.647494 5 C pz 96 0.602210 11 C s + 105 -0.528524 12 C s 15 -0.525558 2 C s - Vector 59 Occ=0.000000D+00 E= 1.664071D-01 + Vector 59 Occ=0.000000D+00 E= 1.664072D-01 MO Center= 1.6D+00, 5.6D-02, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.389085 18 H s 129 1.035040 19 H s - 123 -1.027691 16 H s 16 0.916446 2 C px - 34 -0.904226 4 C px 33 -0.884670 4 C s - 43 0.833302 5 C px 6 0.796980 1 C s - 133 -0.740685 21 H s 125 -0.688253 17 H s + 127 1.389085 18 H s 129 1.035030 19 H s + 123 -1.027698 16 H s 16 0.916448 2 C px + 34 -0.904227 4 C px 33 -0.884669 4 C s + 43 0.833298 5 C px 6 0.796982 1 C s + 133 -0.740684 21 H s 125 -0.688255 17 H s Vector 60 Occ=0.000000D+00 E= 1.725823D-01 MO Center= 9.7D-01, 1.7D+00, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.157915 19 H s 133 -1.059245 21 H s - 123 0.963852 16 H s 43 0.949341 5 C px - 127 -0.736379 18 H s 16 -0.684727 2 C px - 125 0.577652 17 H s 105 0.567886 12 C s - 34 0.556049 4 C px 62 0.539288 7 C py + 129 1.157924 19 H s 133 -1.059242 21 H s + 123 0.963841 16 H s 43 0.949340 5 C px + 127 -0.736370 18 H s 16 -0.684721 2 C px + 125 0.577654 17 H s 105 0.567887 12 C s + 34 0.556042 4 C px 62 0.539286 7 C py - Vector 61 Occ=0.000000D+00 E= 1.833528D-01 + Vector 61 Occ=0.000000D+00 E= 1.833527D-01 MO Center= -4.8D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.478868 15 H s 125 -1.151857 17 H s - 15 -1.054157 2 C s 60 0.998768 7 C s - 105 0.948590 12 C s 24 0.914531 3 C s - 8 0.809072 1 C py 26 -0.793405 3 C py - 7 0.710953 1 C px 35 0.674537 4 C py + 121 1.478865 15 H s 125 -1.151859 17 H s + 15 -1.054160 2 C s 60 0.998771 7 C s + 105 0.948587 12 C s 24 0.914534 3 C s + 8 0.809074 1 C py 26 -0.793405 3 C py + 7 0.710951 1 C px 35 0.674538 4 C py - Vector 62 Occ=0.000000D+00 E= 2.149670D-01 + Vector 62 Occ=0.000000D+00 E= 2.149669D-01 MO Center= -1.0D+00, -1.1D-01, 4.4D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.057354 11 C s 6 1.202833 1 C s - 105 1.013822 12 C s 52 0.859185 6 C px - 33 -0.793213 4 C s 121 -0.755498 15 H s - 51 -0.627917 6 C s 89 0.610529 10 O py - 87 -0.558771 10 O s 25 0.502991 3 C px + 96 2.057366 11 C s 6 1.202831 1 C s + 105 1.013801 12 C s 52 0.859186 6 C px + 33 -0.793216 4 C s 121 -0.755499 15 H s + 51 -0.627916 6 C s 89 0.610534 10 O py + 87 -0.558776 10 O s 25 0.502991 3 C px Vector 63 Occ=0.000000D+00 E= 2.285762D-01 MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.022522 12 C s 42 -1.300752 5 C s - 44 1.023612 5 C py 96 -0.894381 11 C s + 105 2.022539 12 C s 42 -1.300756 5 C s + 44 1.023619 5 C py 96 -0.894360 11 C s 24 -0.847626 3 C s 45 -0.746935 5 C pz - 107 0.713504 12 C py 60 -0.608747 7 C s - 15 0.589440 2 C s 51 0.530663 6 C s + 107 0.713502 12 C py 60 -0.608761 7 C s + 15 0.589441 2 C s 51 0.530661 6 C s - Vector 64 Occ=0.000000D+00 E= 2.405740D-01 + Vector 64 Occ=0.000000D+00 E= 2.405741D-01 MO Center= 1.4D-01, -7.3D-01, -8.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.160503 7 C s 33 -1.071445 4 C s - 51 -1.000709 6 C s 16 0.986154 2 C px + 60 2.160498 7 C s 33 -1.071448 4 C s + 51 -1.000706 6 C s 16 0.986155 2 C px 26 0.954970 3 C py 125 0.833047 17 H s - 62 -0.707257 7 C py 17 -0.698571 2 C py - 98 -0.676163 11 C py 69 -0.599935 8 O s + 62 -0.707262 7 C py 17 -0.698572 2 C py + 98 -0.676164 11 C py 69 -0.599931 8 O s - Vector 65 Occ=0.000000D+00 E= 2.689817D-01 + Vector 65 Occ=0.000000D+00 E= 2.689818D-01 MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.553240 12 C py 42 -1.423768 5 C s - 44 1.000309 5 C py 6 0.730053 1 C s - 53 0.728512 6 C py 78 0.709354 9 O s - 24 0.672010 3 C s 8 0.649198 1 C py - 45 -0.616890 5 C pz 123 0.610071 16 H s + 107 -1.553236 12 C py 42 1.423768 5 C s + 44 -1.000310 5 C py 6 -0.730064 1 C s + 53 -0.728511 6 C py 78 -0.709354 9 O s + 24 -0.672005 3 C s 8 -0.649198 1 C py + 45 0.616889 5 C pz 123 -0.610071 16 H s - Vector 66 Occ=0.000000D+00 E= 2.807200D-01 + Vector 66 Occ=0.000000D+00 E= 2.807199D-01 MO Center= 5.7D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.983746 4 C s 6 -1.477893 1 C s - 25 -1.403241 3 C px 96 1.126947 11 C s - 17 1.007334 2 C py 34 -0.978908 4 C px - 69 -0.888354 8 O s 97 -0.859798 11 C px - 51 0.803504 6 C s 7 -0.637915 1 C px + 33 1.983738 4 C s 6 -1.477892 1 C s + 25 -1.403241 3 C px 96 1.126933 11 C s + 17 1.007328 2 C py 34 -0.978900 4 C px + 69 -0.888353 8 O s 97 -0.859803 11 C px + 51 0.803499 6 C s 7 -0.637913 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122286D-01 + Vector 67 Occ=0.000000D+00 E= 3.122288D-01 MO Center= 7.2D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.417903 3 C s 108 1.409431 12 C pz - 7 -1.359057 1 C px 78 -1.237971 9 O s - 35 1.081553 4 C py 26 1.054156 3 C py - 53 1.053208 6 C py 8 1.002944 1 C py - 15 -0.936808 2 C s 34 0.914621 4 C px + 24 2.417940 3 C s 108 1.409386 12 C pz + 7 -1.359078 1 C px 78 -1.237935 9 O s + 35 1.081589 4 C py 26 1.054171 3 C py + 53 1.053209 6 C py 8 1.002939 1 C py + 15 -0.936865 2 C s 34 0.914630 4 C px - Vector 68 Occ=0.000000D+00 E= 3.171881D-01 + Vector 68 Occ=0.000000D+00 E= 3.171880D-01 MO Center= 5.6D-01, -1.0D+00, 4.4D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.423285 2 C s 35 -1.432987 4 C py - 6 1.260852 1 C s 97 -1.233920 11 C px - 8 1.099678 1 C py 16 -1.036880 2 C px - 51 -1.027050 6 C s 61 -1.002349 7 C px - 53 0.978284 6 C py 52 -0.973030 6 C px + 15 2.423264 2 C s 35 -1.432961 4 C py + 6 1.260861 1 C s 97 -1.233928 11 C px + 8 1.099713 1 C py 16 -1.036887 2 C px + 51 -1.027072 6 C s 61 -1.002341 7 C px + 53 0.978324 6 C py 52 -0.973023 6 C px - Vector 69 Occ=0.000000D+00 E= 3.369745D-01 + Vector 69 Occ=0.000000D+00 E= 3.369748D-01 MO Center= 4.0D-01, 4.6D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.120379 7 C s 108 1.988986 12 C pz - 53 -1.480853 6 C py 8 -1.446910 1 C py - 51 1.359684 6 C s 78 -1.361698 9 O s - 24 -1.029483 3 C s 6 -1.016663 1 C s - 116 0.906953 13 O py 17 -0.803131 2 C py + 60 2.120372 7 C s 108 1.989008 12 C pz + 53 -1.480836 6 C py 8 -1.446894 1 C py + 51 1.359688 6 C s 78 -1.361717 9 O s + 24 -1.029460 3 C s 6 -1.016669 1 C s + 116 0.906952 13 O py 17 -0.803133 2 C py - Vector 70 Occ=0.000000D+00 E= 3.590195D-01 + Vector 70 Occ=0.000000D+00 E= 3.590193D-01 MO Center= -3.3D-01, -7.2D-01, -9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.931178 6 C s 97 -1.927302 11 C px - 33 -1.688490 4 C s 52 -1.499716 6 C px - 17 -1.470675 2 C py 96 -1.430911 11 C s - 61 1.128755 7 C px 53 0.751507 6 C py - 60 0.750267 7 C s 98 0.711827 11 C py + 51 2.931167 6 C s 97 -1.927296 11 C px + 33 -1.688488 4 C s 52 -1.499718 6 C px + 17 -1.470673 2 C py 96 -1.430923 11 C s + 61 1.128752 7 C px 53 0.751518 6 C py + 60 0.750258 7 C s 98 0.711831 11 C py - Vector 71 Occ=0.000000D+00 E= 3.922480D-01 + Vector 71 Occ=0.000000D+00 E= 3.922481D-01 MO Center= 1.3D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.282920 1 C s 60 -2.195740 7 C s - 51 2.031237 6 C s 25 1.993504 3 C px - 98 -1.375937 11 C py 69 -1.317243 8 O s - 35 1.258266 4 C py 52 1.212025 6 C px - 61 1.197892 7 C px 53 1.130285 6 C py + 6 2.282919 1 C s 60 -2.195731 7 C s + 51 2.031250 6 C s 25 1.993505 3 C px + 98 -1.375928 11 C py 69 -1.317242 8 O s + 35 1.258266 4 C py 52 1.212018 6 C px + 61 1.197891 7 C px 53 1.130281 6 C py - Vector 72 Occ=0.000000D+00 E= 4.917690D-01 + Vector 72 Occ=0.000000D+00 E= 4.917689D-01 MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.404411 1 C s 53 2.266549 6 C py - 15 -2.246971 2 C s 24 -1.958060 3 C s - 33 1.943806 4 C s 8 1.703962 1 C py - 16 1.651450 2 C px 34 -1.626123 4 C px - 62 -1.589383 7 C py 26 -1.465468 3 C py + 6 2.404417 1 C s 53 2.266566 6 C py + 15 -2.246964 2 C s 24 -1.958058 3 C s + 33 1.943805 4 C s 8 1.703975 1 C py + 16 1.651451 2 C px 34 -1.626128 4 C px + 62 -1.589379 7 C py 26 -1.465467 3 C py - Vector 73 Occ=0.000000D+00 E= 4.994703D-01 + Vector 73 Occ=0.000000D+00 E= 4.994704D-01 MO Center= 3.0D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.287293 6 C py 6 2.063058 1 C s - 15 -1.903965 2 C s 61 1.837676 7 C px - 8 1.766231 1 C py 24 -1.699444 3 C s - 34 -1.679269 4 C px 16 1.563083 2 C px - 33 1.566604 4 C s 26 -1.352761 3 C py + 53 2.287305 6 C py 6 2.063091 1 C s + 15 -1.903983 2 C s 61 1.837661 7 C px + 8 1.766242 1 C py 24 -1.699465 3 C s + 34 -1.679284 4 C px 16 1.563089 2 C px + 33 1.566632 4 C s 26 -1.352778 3 C py - Vector 74 Occ=0.000000D+00 E= 5.121594D-01 + Vector 74 Occ=0.000000D+00 E= 5.121603D-01 MO Center= 2.7D-01, 2.0D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.460891 6 C px 6 -1.425831 1 C s - 33 -1.345717 4 C s 15 1.280332 2 C s - 24 1.217827 3 C s 60 -1.196448 7 C s - 7 -1.178835 1 C px 35 -1.107671 4 C py - 62 1.040169 7 C py 26 0.922042 3 C py + 52 -1.460935 6 C px 6 1.425797 1 C s + 33 1.345694 4 C s 15 -1.280297 2 C s + 24 -1.217804 3 C s 60 1.196457 7 C s + 7 1.178865 1 C px 35 1.107715 4 C py + 62 -1.040172 7 C py 26 -0.922021 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264241152 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -9726,31 +9735,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03300618 y = -0.02233481 z = 0.07818411 + x = -0.03300536 y = -0.02233366 z = 0.07818494 moments of inertia (a.u.) ------------------ - 2478.202464417913 46.811497237006 50.030069598778 - 46.811497237006 1601.957342506835 -43.986028198918 - 50.030069598778 -43.986028198918 3690.023107224380 + 2478.202783906069 46.816663935234 50.032520039857 + 46.816663935234 1601.953147741128 -43.986480672621 + 50.032520039857 -43.986480672621 3690.020201330463 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.669809 -0.078279 -0.078279 0.826366 - 1 0 1 0 0.249836 -0.178765 -0.178765 0.607367 - 1 0 0 1 -0.752272 -3.193927 -3.193927 5.635582 + 1 1 0 0 0.669810 -0.078313 -0.078313 0.826435 + 1 0 1 0 0.249833 -0.178816 -0.178816 0.607465 + 1 0 0 1 -0.752272 -3.193962 -3.193962 5.635651 - 2 2 0 0 -51.888595 -404.486603 -404.486603 757.084610 - 2 1 1 0 -6.593014 15.042647 15.042647 -36.678308 - 2 1 0 1 -0.148882 14.693983 14.693983 -29.536848 - 2 0 2 0 -44.838632 -661.832646 -661.832646 1278.826660 - 2 0 1 1 -2.979457 -6.365703 -6.365703 9.751950 - 2 0 0 2 -60.315602 -81.508788 -81.508788 102.701974 + 2 2 0 0 -51.888636 -404.485635 -404.485635 757.082634 + 2 1 1 0 -6.593029 15.044031 15.044031 -36.681091 + 2 1 0 1 -0.148867 14.694622 14.694622 -29.538111 + 2 0 2 0 -44.838624 -661.832876 -661.832876 1278.827129 + 2 0 1 1 -2.979465 -6.365828 -6.365828 9.752192 + 2 0 0 2 -60.315599 -81.508672 -81.508672 102.701744 Parallel integral file used 504 records with 0 large values @@ -9771,27 +9780,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33758201 -2.32282325 0.18187173 - 2 C 6.0000 1.97320413 -0.85693127 -0.34793031 - 3 C 6.0000 0.89691543 -2.96727725 0.15431266 - 4 C 6.0000 2.05870390 -2.23014261 -0.11222712 - 5 C 6.0000 0.46599743 3.48087313 -0.29682526 - 6 C 6.0000 -0.44741052 -0.93864630 -0.05442830 - 7 C 6.0000 0.73266868 -0.21828676 -0.32263375 - 8 O 8.0000 -2.82892965 -1.05491963 0.25306238 - 9 O 8.0000 0.51818234 1.85660637 1.53221703 - 10 O 8.0000 -1.91960749 0.97454840 -0.22739677 - 11 C 6.0000 -1.81666097 -0.38074084 0.01090415 - 12 C 6.0000 0.55852169 2.12788168 0.33816223 - 13 O 8.0000 0.72800058 1.15228067 -0.66032973 - 14 H 1.0000 -2.86146948 1.23632565 -0.14358783 - 15 H 1.0000 -1.24737367 -2.87295647 0.38806478 - 16 H 1.0000 2.85589010 -0.26672762 -0.56213769 - 17 H 1.0000 0.95499020 -4.03390022 0.33905846 - 18 H 1.0000 3.02573823 -2.72099211 -0.13455049 - 19 H 1.0000 -0.37740511 3.49839625 -0.99368076 - 20 H 1.0000 0.32978932 4.23672897 0.47618570 - 21 H 1.0000 1.37344495 3.69493209 -0.87102688 + 1 C 6.0000 -0.33758103 -2.32282539 0.18187041 + 2 C 6.0000 1.97320587 -0.85693456 -0.34792867 + 3 C 6.0000 0.89691553 -2.96728016 0.15431023 + 4 C 6.0000 2.05870423 -2.23014634 -0.11222788 + 5 C 6.0000 0.46599185 3.48087363 -0.29682701 + 6 C 6.0000 -0.44740873 -0.93864797 -0.05442708 + 7 C 6.0000 0.73267023 -0.21828847 -0.32263210 + 8 O 8.0000 -2.82892923 -1.05491214 0.25306301 + 9 O 8.0000 0.51816851 1.85660869 1.53221601 + 10 O 8.0000 -1.91959536 0.97455316 -0.22738977 + 11 C 6.0000 -1.81665701 -0.38073735 0.01090711 + 12 C 6.0000 0.55851531 2.12788175 0.33816069 + 13 O 8.0000 0.72800329 1.15227946 -0.66032887 + 14 H 1.0000 -2.86145651 1.23633482 -0.14357976 + 15 H 1.0000 -1.24737323 -2.87295869 0.38806281 + 16 H 1.0000 2.85589247 -0.26673166 -0.56213510 + 17 H 1.0000 0.95499063 -4.03390337 0.33905399 + 18 H 1.0000 3.02573782 -2.72099661 -0.13455186 + 19 H 1.0000 -0.37740574 3.49839531 -0.99368934 + 20 H 1.0000 0.32977717 4.23673013 0.47618181 + 21 H 1.0000 1.37344202 3.69493463 -0.87102439 Atomic Mass ----------- @@ -9801,13 +9810,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 777.6915697794 + Effective nuclear repulsion energy (a.u.) 777.6917919408 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.0221856578 0.6866740187 5.6426930625 + 1.0221901706 0.6867430439 5.6427886704 NWChem DFT Module @@ -9888,21 +9897,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 747.5 - Time prior to 1st pass: 747.5 + Time after variat. SCF: 699.4 + Time prior to 1st pass: 699.4 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.955D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66297 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -9911,22 +9920,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955118680 -1.43D+03 1.42D-04 1.38D-04 766.0 - d= 0,ls=0.0,diis 2 -648.4955471254 -3.53D-05 4.34D-05 7.97D-06 772.4 - d= 0,ls=0.0,diis 3 -648.4955449582 2.17D-06 2.91D-05 3.17D-05 778.8 - d= 0,ls=0.0,diis 4 -648.4955481699 -3.21D-06 4.87D-06 4.53D-07 785.4 - d= 0,ls=0.0,diis 5 -648.4955482061 -3.62D-08 2.06D-06 1.04D-07 791.8 + d= 0,ls=0.0,diis 1 -648.4955118826 -1.43D+03 1.42D-04 1.38D-04 718.0 + d= 0,ls=0.0,diis 2 -648.4955471240 -3.52D-05 4.33D-05 7.97D-06 723.7 + d= 0,ls=0.0,diis 3 -648.4955449578 2.17D-06 2.91D-05 3.17D-05 729.4 + d= 0,ls=0.0,diis 4 -648.4955481679 -3.21D-06 4.87D-06 4.53D-07 735.1 + d= 0,ls=0.0,diis 5 -648.4955482041 -3.62D-08 2.06D-06 1.03D-07 740.8 - Total DFT energy = -648.495548206090 - One electron energy = -2426.726545592313 - Coulomb energy = 1086.660685014159 - Exchange-Corr. energy = -86.121257407339 - Nuclear repulsion energy = 777.691569779403 + Total DFT energy = -648.495548204075 + One electron energy = -2426.726993379083 + Coulomb energy = 1086.660909533506 + Exchange-Corr. energy = -86.121256299257 + Nuclear repulsion energy = 777.691791940759 - Numeric. integr. density = 93.999989841147 + Numeric. integr. density = 93.999989833664 - Total iterative time = 44.3s + Total iterative time = 41.4s @@ -9943,72 +9952,72 @@ aspirin MO Center= -1.6D+00, 4.3D-01, -2.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.328567 10 O s 83 0.306529 10 O s - 92 0.214478 11 C s 65 0.203603 8 O s - 69 0.187060 8 O s 114 0.182647 13 O s - 110 0.150662 13 O s + 87 0.328570 10 O s 83 0.306531 10 O s + 92 0.214479 11 C s 65 0.203603 8 O s + 69 0.187060 8 O s 114 0.182643 13 O s + 110 0.150659 13 O s Vector 15 Occ=2.000000D+00 E=-1.113522D+00 MO Center= 4.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.328321 13 O s 110 0.292148 13 O s - 74 0.219489 9 O s 78 0.213815 9 O s - 101 0.209202 12 C s 87 -0.163003 10 O s - 83 -0.150337 10 O s + 114 0.328323 13 O s 110 0.292150 13 O s + 74 0.219490 9 O s 78 0.213816 9 O s + 101 0.209203 12 C s 87 -0.163000 10 O s + 83 -0.150334 10 O s - Vector 16 Occ=2.000000D+00 E=-1.039296D+00 + Vector 16 Occ=2.000000D+00 E=-1.039295D+00 MO Center= 5.7D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352645 13 O s 74 -0.349913 9 O s - 78 -0.346136 9 O s 110 0.279735 13 O s - 104 -0.218436 12 C pz 73 0.158402 9 O s + 114 -0.352645 13 O s 74 0.349913 9 O s + 78 0.346136 9 O s 110 -0.279735 13 O s + 104 0.218436 12 C pz 73 -0.158402 9 O s Vector 17 Occ=2.000000D+00 E=-1.030274D+00 MO Center= -2.3D+00, -2.3D-01, 4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377157 8 O s 65 0.351112 8 O s - 87 -0.350415 10 O s 83 -0.296090 10 O s - 94 -0.185798 11 C py 64 -0.160863 8 O s + 69 0.377158 8 O s 65 0.351112 8 O s + 87 -0.350414 10 O s 83 -0.296089 10 O s + 94 -0.185797 11 C py 64 -0.160863 8 O s - Vector 18 Occ=2.000000D+00 E=-8.823559D-01 + Vector 18 Occ=2.000000D+00 E=-8.823560D-01 MO Center= 6.6D-01, -1.4D+00, -8.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.202122 6 C s 2 0.179853 1 C s - 56 0.172635 7 C s 11 0.169181 2 C s - 20 0.166633 3 C s 29 0.167356 4 C s + 56 0.172634 7 C s 11 0.169180 2 C s + 20 0.166634 3 C s 29 0.167356 4 C s Vector 19 Occ=2.000000D+00 E=-7.920242D-01 MO Center= 5.8D-01, -8.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.228842 4 C s 47 -0.225888 6 C s - 20 0.164058 3 C s 33 0.163865 4 C s + 29 0.228843 4 C s 47 -0.225889 6 C s + 20 0.164058 3 C s 33 0.163866 4 C s - Vector 20 Occ=2.000000D+00 E=-7.857558D-01 + Vector 20 Occ=2.000000D+00 E=-7.857555D-01 MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195408 1 C s 11 -0.189169 2 C s - 38 0.184766 5 C s 42 0.165605 5 C s + 38 0.184766 5 C s 42 0.165606 5 C s - Vector 21 Occ=2.000000D+00 E=-7.511638D-01 + Vector 21 Occ=2.000000D+00 E=-7.511637D-01 MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.262125 5 C s 42 0.240655 5 C s - 20 -0.185020 3 C s 11 0.154256 2 C s + 38 0.262126 5 C s 42 0.240656 5 C s + 20 -0.185019 3 C s 11 0.154256 2 C s - Vector 22 Occ=2.000000D+00 E=-6.833019D-01 + Vector 22 Occ=2.000000D+00 E=-6.833020D-01 MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.209857 11 C s 29 0.192477 4 C s - 96 0.172888 11 C s 84 0.169846 10 O px - 85 -0.166018 10 O py + 96 0.172888 11 C s 84 0.169845 10 O px + 85 -0.166019 10 O py Vector 23 Occ=2.000000D+00 E=-6.472255D-01 MO Center= 5.4D-01, -1.8D-01, -1.7D-01, r^2= 6.8D+00 @@ -10016,222 +10025,222 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 112 0.258310 13 O py 20 -0.174015 3 C s - Vector 24 Occ=2.000000D+00 E=-6.133481D-01 + Vector 24 Occ=2.000000D+00 E=-6.133480D-01 MO Center= 8.5D-02, -7.1D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.216901 7 C px 85 -0.186352 10 O py + 57 0.216901 7 C px 85 -0.186353 10 O py 48 -0.166125 6 C px 11 0.151381 2 C s - Vector 25 Occ=2.000000D+00 E=-5.913413D-01 + Vector 25 Occ=2.000000D+00 E=-5.913411D-01 MO Center= 1.3D-01, -2.6D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.197931 13 O py 58 -0.185808 7 C py - 85 -0.184573 10 O py 94 0.172484 11 C py - 48 0.155153 6 C px + 112 -0.197931 13 O py 58 0.185808 7 C py + 85 0.184574 10 O py 94 -0.172485 11 C py + 48 -0.155153 6 C px Vector 26 Occ=2.000000D+00 E=-5.325229D-01 MO Center= 1.3D-01, -1.1D+00, -8.3D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197522 11 C py 22 0.193632 3 C py - 13 -0.185240 2 C py 85 -0.185737 10 O py - 124 -0.160770 17 H s 6 0.151178 1 C s - 48 0.151697 6 C px + 94 -0.197523 11 C py 22 -0.193633 3 C py + 13 0.185240 2 C py 85 0.185738 10 O py + 124 0.160770 17 H s 6 -0.151177 1 C s + 48 -0.151696 6 C px - Vector 27 Occ=2.000000D+00 E=-5.096948D-01 + Vector 27 Occ=2.000000D+00 E=-5.096949D-01 MO Center= 2.6D-01, -7.7D-01, -2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212918 8 O s 30 0.195188 4 C px - 57 -0.193365 7 C px 111 -0.167078 13 O px + 69 0.212920 8 O s 30 0.195187 4 C px + 57 -0.193364 7 C px 111 -0.167079 13 O px 4 -0.165903 1 C py 12 0.159508 2 C px - Vector 28 Occ=2.000000D+00 E=-4.983648D-01 + Vector 28 Occ=2.000000D+00 E=-4.983647D-01 MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.289168 12 C py 41 0.218931 5 C pz - 76 0.209883 9 O py 40 -0.197249 5 C py - 105 0.171678 12 C s 78 -0.167105 9 O s - 101 0.167005 12 C s + 76 0.209882 9 O py 40 -0.197249 5 C py + 105 0.171678 12 C s 78 -0.167106 9 O s + 101 0.167006 12 C s - Vector 29 Occ=2.000000D+00 E=-4.861227D-01 + Vector 29 Occ=2.000000D+00 E=-4.861228D-01 MO Center= 4.7D-01, -2.8D-01, -5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203897 4 C px 51 0.160329 6 C s - 126 0.160386 18 H s 85 -0.158586 10 O py - 97 -0.156272 11 C px 31 -0.152072 4 C py - 113 0.150238 13 O pz + 30 0.203899 4 C px 51 0.160332 6 C s + 126 0.160386 18 H s 85 -0.158587 10 O py + 97 -0.156273 11 C px 31 -0.152071 4 C py + 113 0.150236 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.734949D-01 + Vector 30 Occ=2.000000D+00 E=-4.734948D-01 MO Center= 2.6D-01, 5.1D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.263423 9 O s 77 0.228384 9 O pz - 113 -0.209703 13 O pz 51 0.166262 6 C s + 78 0.263419 9 O s 77 0.228381 9 O pz + 113 -0.209702 13 O pz 51 0.166260 6 C s - Vector 31 Occ=2.000000D+00 E=-4.707620D-01 + Vector 31 Occ=2.000000D+00 E=-4.707619D-01 MO Center= -8.6D-01, -4.6D-01, 9.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.247883 8 O s 84 0.221124 10 O px - 66 -0.199290 8 O px 87 0.188955 10 O s - 67 -0.183962 8 O py 31 -0.159602 4 C py - 65 0.152020 8 O s + 69 0.247877 8 O s 84 0.221119 10 O px + 66 -0.199289 8 O px 87 0.188950 10 O s + 67 -0.183956 8 O py 31 -0.159604 4 C py + 65 0.152018 8 O s - Vector 32 Occ=2.000000D+00 E=-4.598066D-01 + Vector 32 Occ=2.000000D+00 E=-4.598063D-01 MO Center= -1.2D-01, 1.1D+00, 2.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.235291 5 C px 102 0.208511 12 C px - 75 0.164120 9 O px 69 0.162210 8 O s + 39 0.235288 5 C px 102 0.208510 12 C px + 75 0.164120 9 O px 69 0.162211 8 O s Vector 33 Occ=2.000000D+00 E=-4.536806D-01 MO Center= -1.2D+00, -4.2D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.289816 11 C pz 86 0.269630 10 O pz - 68 0.251463 8 O pz 90 0.171198 10 O pz - 99 0.161892 11 C pz + 95 0.289811 11 C pz 86 0.269626 10 O pz + 68 0.251460 8 O pz 90 0.171195 10 O pz + 99 0.161890 11 C pz Vector 34 Occ=2.000000D+00 E=-4.506298D-01 MO Center= 5.4D-01, -8.2D-01, -2.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.232008 1 C py 12 0.218262 2 C px - 13 0.192654 2 C py 122 0.188844 16 H s - 49 -0.170850 6 C py 3 0.165970 1 C px - 120 -0.166029 15 H s + 4 0.232007 1 C py 12 0.218261 2 C px + 13 0.192653 2 C py 122 0.188843 16 H s + 49 -0.170850 6 C py 3 0.165968 1 C px + 120 -0.166028 15 H s - Vector 35 Occ=2.000000D+00 E=-4.180843D-01 + Vector 35 Occ=2.000000D+00 E=-4.180844D-01 MO Center= 4.5D-01, 2.7D+00, 8.9D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.331452 5 C pz 130 0.260083 20 H s - 131 0.211545 20 H s 40 0.209781 5 C py + 41 0.331450 5 C pz 130 0.260083 20 H s + 131 0.211544 20 H s 40 0.209782 5 C py - Vector 36 Occ=2.000000D+00 E=-4.091264D-01 + Vector 36 Occ=2.000000D+00 E=-4.091263D-01 MO Center= 4.6D-01, -7.2D-03, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.275442 9 O pz 104 -0.199630 12 C pz - 113 0.188241 13 O pz 22 0.185792 3 C py + 77 0.275443 9 O pz 104 -0.199630 12 C pz + 113 0.188240 13 O pz 22 0.185790 3 C py 81 0.153786 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.036255D-01 + Vector 37 Occ=2.000000D+00 E=-4.036256D-01 MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.280476 10 O px 66 0.275290 8 O px - 53 -0.181513 6 C py 85 0.177114 10 O py - 87 0.177564 10 O s 97 0.169615 11 C px - 70 0.166526 8 O px 93 -0.159718 11 C px - 51 -0.152502 6 C s 88 0.152038 10 O px + 84 0.280475 10 O px 66 0.275289 8 O px + 53 -0.181513 6 C py 85 0.177111 10 O py + 87 0.177562 10 O s 97 0.169612 11 C px + 70 0.166525 8 O px 93 -0.159719 11 C px + 51 -0.152501 6 C s 88 0.152038 10 O px - Vector 38 Occ=2.000000D+00 E=-3.932335D-01 + Vector 38 Occ=2.000000D+00 E=-3.932334D-01 MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.244638 13 O px 39 -0.233511 5 C px - 21 -0.223905 3 C px 30 0.205146 4 C px - 3 0.193327 1 C px + 111 -0.244637 13 O px 39 0.233508 5 C px + 21 0.223906 3 C px 30 -0.205148 4 C px + 3 -0.193329 1 C px Vector 39 Occ=2.000000D+00 E=-3.825340D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.213477 4 C py 4 0.194022 1 C py + 31 0.213478 4 C py 4 0.194022 1 C py 22 -0.185836 3 C py 23 0.171224 3 C pz - 14 0.168405 2 C pz 13 -0.160275 2 C py + 14 0.168404 2 C pz 13 -0.160275 2 C py 124 0.156603 17 H s - Vector 40 Occ=2.000000D+00 E=-3.689910D-01 + Vector 40 Occ=2.000000D+00 E=-3.689906D-01 MO Center= 2.5D-01, 3.3D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.296498 9 O px 102 0.199262 12 C px - 79 0.187867 9 O px 57 -0.182010 7 C px - 30 -0.167727 4 C px 3 -0.163459 1 C px - 21 0.162945 3 C px 39 -0.157590 5 C px + 75 0.296499 9 O px 102 0.199264 12 C px + 79 0.187868 9 O px 57 -0.182009 7 C px + 30 -0.167725 4 C px 3 -0.163456 1 C px + 21 0.162942 3 C px 39 -0.157591 5 C px Vector 41 Occ=2.000000D+00 E=-3.643272D-01 MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.276960 13 O pz 117 0.190710 13 O pz + 113 0.276960 13 O pz 117 0.190711 13 O pz 5 -0.182863 1 C pz 32 -0.183130 4 C pz 112 -0.169786 13 O py 49 -0.154193 6 C py - 77 0.153985 9 O pz + 77 0.153986 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.248829D-01 + Vector 42 Occ=2.000000D+00 E=-3.248831D-01 MO Center= -1.8D+00, 1.0D-01, -3.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.444649 10 O pz 68 -0.380427 8 O pz - 90 0.348796 10 O pz 72 -0.268646 8 O pz - 111 0.170943 13 O px + 86 0.444647 10 O pz 68 -0.380426 8 O pz + 90 0.348794 10 O pz 72 -0.268645 8 O pz + 111 0.170950 13 O px - Vector 43 Occ=2.000000D+00 E=-3.117782D-01 + Vector 43 Occ=2.000000D+00 E=-3.117781D-01 MO Center= 4.2D-01, 8.9D-01, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.460380 13 O px 75 -0.348793 9 O px - 115 0.341406 13 O px 79 -0.249037 9 O px - 86 -0.179099 10 O pz + 111 0.460376 13 O px 75 -0.348793 9 O px + 115 0.341403 13 O px 79 -0.249036 9 O px + 86 -0.179105 10 O pz Vector 44 Occ=2.000000D+00 E=-2.883001D-01 MO Center= -1.8D+00, -2.5D-01, 3.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.442219 8 O py 71 0.292185 8 O py - 66 -0.285889 8 O px 76 -0.257542 9 O py - 51 0.250724 6 C s 85 0.210587 10 O py - 98 0.203909 11 C py 89 0.202084 10 O py - 52 -0.177364 6 C px 70 -0.177005 8 O px + 67 0.442225 8 O py 71 0.292189 8 O py + 66 -0.285891 8 O px 76 -0.257530 9 O py + 51 0.250726 6 C s 85 0.210589 10 O py + 98 0.203911 11 C py 89 0.202086 10 O py + 52 -0.177365 6 C px 70 -0.177006 8 O px - Vector 45 Occ=2.000000D+00 E=-2.845588D-01 + Vector 45 Occ=2.000000D+00 E=-2.845586D-01 MO Center= -7.5D-02, 1.0D+00, 7.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.493140 9 O py 80 0.319637 9 O py - 67 0.226325 8 O py 42 -0.204677 5 C s - 114 0.192146 13 O s 107 0.156747 12 C py - 71 0.152542 8 O py 66 -0.150717 8 O px + 76 0.493145 9 O py 80 0.319641 9 O py + 67 0.226315 8 O py 42 -0.204679 5 C s + 114 0.192148 13 O s 107 0.156750 12 C py + 71 0.152535 8 O py 66 -0.150709 8 O px - Vector 46 Occ=2.000000D+00 E=-2.738148D-01 + Vector 46 Occ=2.000000D+00 E=-2.738149D-01 MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318253 6 C pz 32 -0.291656 4 C pz - 14 -0.244727 2 C pz 5 0.235067 1 C pz - 54 0.234015 6 C pz 68 -0.220728 8 O pz - 36 -0.207210 4 C pz 18 -0.170796 2 C pz - 72 -0.161924 8 O pz 9 0.152865 1 C pz + 50 -0.318253 6 C pz 32 0.291656 4 C pz + 14 0.244726 2 C pz 5 -0.235066 1 C pz + 54 -0.234015 6 C pz 68 0.220729 8 O pz + 36 0.207211 4 C pz 18 0.170795 2 C pz + 72 0.161924 8 O pz 9 -0.152864 1 C pz Vector 47 Occ=2.000000D+00 E=-2.616205D-01 MO Center= 7.4D-01, -9.2D-01, -2.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.294231 3 C pz 59 -0.289284 7 C pz - 113 0.243091 13 O pz 14 -0.218748 2 C pz - 27 0.212772 3 C pz 117 0.199116 13 O pz - 5 0.195775 1 C pz 63 -0.174963 7 C pz - 18 -0.165942 2 C pz 76 0.158527 9 O py + 23 0.294230 3 C pz 59 -0.289283 7 C pz + 113 0.243092 13 O pz 14 -0.218750 2 C pz + 27 0.212772 3 C pz 117 0.199117 13 O pz + 5 0.195776 1 C pz 63 -0.174963 7 C pz + 18 -0.165943 2 C pz 76 0.158528 9 O py - Vector 48 Occ=0.000000D+00 E=-6.420780D-02 + Vector 48 Occ=0.000000D+00 E=-6.420779D-02 MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.333356 11 C pz 36 0.320812 4 C pz + 95 0.333357 11 C pz 36 0.320812 4 C pz 54 0.283733 6 C pz 32 0.277164 4 C pz 68 -0.277092 8 O pz 72 -0.266845 8 O pz - 9 -0.250234 1 C pz 99 0.247852 11 C pz + 9 -0.250234 1 C pz 99 0.247853 11 C pz 59 -0.230719 7 C pz 63 -0.227114 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.904241D-02 + Vector 49 Occ=0.000000D+00 E=-1.904253D-02 MO Center= 8.0D-01, -8.3D-01, 3.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -10239,261 +10248,261 @@ aspirin 27 -0.354527 3 C pz 63 -0.320917 7 C pz 59 -0.300371 7 C pz 14 0.293732 2 C pz 5 0.289681 1 C pz 23 -0.265976 3 C pz - 102 0.251412 12 C px 106 0.225411 12 C px + 102 0.251413 12 C px 106 0.225411 12 C px - Vector 50 Occ=0.000000D+00 E=-6.501145D-03 + Vector 50 Occ=0.000000D+00 E=-6.500961D-03 MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.505792 12 C px 106 0.424816 12 C px - 79 -0.358228 9 O px 75 -0.354107 9 O px - 129 0.321917 19 H s 133 -0.303903 21 H s - 15 0.218396 2 C s 61 -0.207315 7 C px + 102 0.505791 12 C px 106 0.424816 12 C px + 79 -0.358227 9 O px 75 -0.354106 9 O px + 129 0.321918 19 H s 133 -0.303903 21 H s + 15 0.218396 2 C s 61 -0.207316 7 C px 27 0.204801 3 C pz 111 -0.205189 13 O px - Vector 51 Occ=0.000000D+00 E= 3.925277D-02 + Vector 51 Occ=0.000000D+00 E= 3.925278D-02 MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.454146 4 C pz 95 -0.448040 11 C pz - 99 -0.431139 11 C pz 27 -0.330933 3 C pz + 36 0.454147 4 C pz 95 -0.448040 11 C pz + 99 -0.431140 11 C pz 27 -0.330933 3 C pz 54 0.315743 6 C pz 18 -0.309729 2 C pz 32 0.291665 4 C pz 72 0.276408 8 O pz 50 0.259335 6 C pz 68 0.254235 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.968861D-02 + Vector 52 Occ=0.000000D+00 E= 5.968847D-02 MO Center= -2.5D+00, 1.1D+00, -1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327426 14 H s 87 -0.827224 10 O s - 96 0.510177 11 C s 88 0.440572 10 O px - 52 0.437678 6 C px 60 -0.383170 7 C s - 42 -0.348933 5 C s 129 0.340645 19 H s + 119 1.327426 14 H s 87 -0.827223 10 O s + 96 0.510175 11 C s 88 0.440573 10 O px + 52 0.437677 6 C px 60 -0.383168 7 C s + 42 -0.348935 5 C s 129 0.340645 19 H s 51 -0.274928 6 C s 84 0.274434 10 O px - Vector 53 Occ=0.000000D+00 E= 8.454374D-02 + Vector 53 Occ=0.000000D+00 E= 8.454360D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.962240 18 H s 123 0.829945 16 H s - 33 -0.796399 4 C s 125 0.733421 17 H s - 24 -0.661086 3 C s 42 0.540948 5 C s - 121 0.496665 15 H s 15 -0.488896 2 C s - 114 0.455363 13 O s 6 -0.442786 1 C s + 127 0.962238 18 H s 123 0.829941 16 H s + 33 -0.796397 4 C s 125 0.733420 17 H s + 24 -0.661087 3 C s 42 0.540952 5 C s + 121 0.496668 15 H s 15 -0.488891 2 C s + 114 0.455366 13 O s 6 -0.442787 1 C s - Vector 54 Occ=0.000000D+00 E= 1.103662D-01 + Vector 54 Occ=0.000000D+00 E= 1.103663D-01 MO Center= 6.4D-01, 2.9D+00, -4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.132111 5 C s 133 -1.159290 21 H s - 131 -0.961081 20 H s 129 -0.831227 19 H s - 105 -0.647558 12 C s 114 0.445075 13 O s - 123 -0.418713 16 H s 125 -0.375002 17 H s - 119 0.346389 14 H s 62 -0.303295 7 C py + 42 2.132108 5 C s 133 -1.159286 21 H s + 131 -0.961084 20 H s 129 -0.831222 19 H s + 105 -0.647555 12 C s 114 0.445076 13 O s + 123 -0.418711 16 H s 125 -0.375011 17 H s + 119 0.346391 14 H s 62 -0.303297 7 C py - Vector 55 Occ=0.000000D+00 E= 1.283406D-01 + Vector 55 Occ=0.000000D+00 E= 1.283405D-01 MO Center= 7.8D-01, 1.2D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.058589 17 H s 133 -0.759219 21 H s - 24 -0.739725 3 C s 129 -0.727150 19 H s - 45 -0.704345 5 C pz 131 0.591912 20 H s - 114 -0.581046 13 O s 26 0.507772 3 C py - 127 0.476999 18 H s 42 0.437694 5 C s + 125 1.058583 17 H s 133 -0.759225 21 H s + 24 -0.739719 3 C s 129 -0.727161 19 H s + 45 -0.704347 5 C pz 131 0.591901 20 H s + 114 -0.581046 13 O s 26 0.507769 3 C py + 127 0.477000 18 H s 42 0.437710 5 C s Vector 56 Occ=0.000000D+00 E= 1.405877D-01 MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.251066 16 H s 24 0.988390 3 C s - 121 -0.957462 15 H s 15 -0.903343 2 C s - 125 -0.820834 17 H s 33 -0.659996 4 C s - 127 0.634002 18 H s 6 0.608852 1 C s - 7 -0.584984 1 C px 129 -0.577611 19 H s + 123 1.251073 16 H s 24 0.988391 3 C s + 121 -0.957468 15 H s 15 -0.903344 2 C s + 125 -0.820834 17 H s 33 -0.660001 4 C s + 127 0.634004 18 H s 6 0.608854 1 C s + 7 -0.584987 1 C px 129 -0.577605 19 H s - Vector 57 Occ=0.000000D+00 E= 1.499291D-01 + Vector 57 Occ=0.000000D+00 E= 1.499290D-01 MO Center= 4.5D-01, -9.8D-01, -4.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.736485 12 C s 54 0.529529 6 C pz - 127 -0.506307 18 H s 9 -0.486541 1 C pz - 33 0.487754 4 C s 131 -0.442782 20 H s - 27 0.434829 3 C pz 44 0.402650 5 C py - 36 -0.400551 4 C pz 18 0.377843 2 C pz + 105 0.736478 12 C s 54 0.529531 6 C pz + 127 -0.506308 18 H s 9 -0.486544 1 C pz + 33 0.487753 4 C s 131 -0.442750 20 H s + 27 0.434833 3 C pz 44 0.402636 5 C py + 36 -0.400553 4 C pz 18 0.377845 2 C pz Vector 58 Occ=0.000000D+00 E= 1.596874D-01 MO Center= 6.0D-01, 1.6D+00, 9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.427774 20 H s 133 -0.742455 21 H s - 6 -0.728146 1 C s 44 -0.707742 5 C py - 127 -0.688746 18 H s 121 0.674981 15 H s - 45 -0.646964 5 C pz 96 0.607607 11 C s - 15 -0.529068 2 C s 105 -0.520532 12 C s + 131 1.427783 20 H s 133 -0.742469 21 H s + 6 -0.728137 1 C s 44 -0.707743 5 C py + 127 -0.688729 18 H s 121 0.674976 15 H s + 45 -0.646966 5 C pz 96 0.607597 11 C s + 15 -0.529070 2 C s 105 -0.520535 12 C s Vector 59 Occ=0.000000D+00 E= 1.666206D-01 - MO Center= 1.7D+00, 2.1D-03, -3.8D-01, r^2= 1.3D+01 + MO Center= 1.7D+00, 2.2D-03, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.396170 18 H s 123 -1.048193 16 H s - 129 1.014498 19 H s 16 0.931340 2 C px - 34 -0.911370 4 C px 33 -0.885593 4 C s - 43 0.821439 5 C px 6 0.795746 1 C s - 133 -0.729605 21 H s 125 -0.702387 17 H s + 127 1.396164 18 H s 123 -1.048186 16 H s + 129 1.014508 19 H s 16 0.931328 2 C px + 34 -0.911364 4 C px 33 -0.885592 4 C s + 43 0.821448 5 C px 6 0.795754 1 C s + 133 -0.729616 21 H s 125 -0.702366 17 H s Vector 60 Occ=0.000000D+00 E= 1.727348D-01 MO Center= 9.3D-01, 1.8D+00, -5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.178502 19 H s 133 -1.073465 21 H s - 43 0.964206 5 C px 123 0.942526 16 H s - 127 -0.711156 18 H s 16 -0.670391 2 C px - 105 0.565281 12 C s 125 0.566313 17 H s - 34 0.539394 4 C px 62 0.531519 7 C py + 129 1.178492 19 H s 133 -1.073447 21 H s + 43 0.964188 5 C px 123 0.942536 16 H s + 127 -0.711174 18 H s 16 -0.670399 2 C px + 105 0.565288 12 C s 125 0.566323 17 H s + 34 0.539406 4 C px 62 0.531524 7 C py - Vector 61 Occ=0.000000D+00 E= 1.834473D-01 + Vector 61 Occ=0.000000D+00 E= 1.834470D-01 MO Center= -4.7D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.475548 15 H s 125 -1.150418 17 H s - 15 -1.056004 2 C s 60 0.998448 7 C s - 105 0.951250 12 C s 24 0.916966 3 C s - 8 0.809155 1 C py 26 -0.791206 3 C py - 7 0.708478 1 C px 35 0.674110 4 C py + 121 1.475545 15 H s 125 -1.150428 17 H s + 15 -1.056004 2 C s 60 0.998454 7 C s + 105 0.951240 12 C s 24 0.916969 3 C s + 8 0.809159 1 C py 26 -0.791215 3 C py + 7 0.708479 1 C px 35 0.674113 4 C py - Vector 62 Occ=0.000000D+00 E= 2.148283D-01 + Vector 62 Occ=0.000000D+00 E= 2.148281D-01 MO Center= -1.1D+00, -1.3D-01, 1.7D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.071625 11 C s 6 1.206034 1 C s - 105 0.981905 12 C s 52 0.861468 6 C px - 33 -0.798790 4 C s 121 -0.766722 15 H s - 51 -0.631706 6 C s 89 0.614736 10 O py - 87 -0.561102 10 O s 25 0.502352 3 C px + 96 2.071630 11 C s 6 1.206026 1 C s + 105 0.981898 12 C s 52 0.861466 6 C px + 33 -0.798789 4 C s 121 -0.766718 15 H s + 51 -0.631700 6 C s 89 0.614739 10 O py + 87 -0.561104 10 O s 25 0.502350 3 C px - Vector 63 Occ=0.000000D+00 E= 2.285400D-01 + Vector 63 Occ=0.000000D+00 E= 2.285399D-01 MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.040194 12 C s 42 -1.304863 5 C s - 44 1.026070 5 C py 96 -0.864561 11 C s - 24 -0.844537 3 C s 45 -0.754584 5 C pz - 107 0.711579 12 C py 60 -0.606753 7 C s - 15 0.591406 2 C s 116 -0.519147 13 O py + 105 2.040198 12 C s 42 -1.304864 5 C s + 44 1.026074 5 C py 96 -0.864555 11 C s + 24 -0.844536 3 C s 45 -0.754581 5 C pz + 107 0.711578 12 C py 60 -0.606757 7 C s + 15 0.591404 2 C s 116 -0.519150 13 O py - Vector 64 Occ=0.000000D+00 E= 2.406224D-01 + Vector 64 Occ=0.000000D+00 E= 2.406227D-01 MO Center= 1.4D-01, -7.4D-01, -8.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.165826 7 C s 33 -1.067500 4 C s - 51 -1.000168 6 C s 16 0.986622 2 C px - 26 0.955061 3 C py 125 0.833191 17 H s - 62 -0.706915 7 C py 17 -0.696611 2 C py + 60 2.165821 7 C s 33 -1.067509 4 C s + 51 -1.000171 6 C s 16 0.986622 2 C px + 26 0.955063 3 C py 125 0.833191 17 H s + 62 -0.706920 7 C py 17 -0.696616 2 C py 98 -0.677685 11 C py 69 -0.598689 8 O s Vector 65 Occ=0.000000D+00 E= 2.689183D-01 MO Center= 4.1D-01, 1.2D+00, 6.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.554898 12 C py 42 -1.428342 5 C s - 44 1.002493 5 C py 6 0.726123 1 C s - 53 0.725114 6 C py 78 0.709720 9 O s - 24 0.665066 3 C s 8 0.646027 1 C py - 45 -0.622634 5 C pz 123 0.608724 16 H s + 107 -1.554892 12 C py 42 1.428336 5 C s + 44 -1.002491 5 C py 6 -0.726131 1 C s + 53 -0.725112 6 C py 78 -0.709716 9 O s + 24 -0.665062 3 C s 8 -0.646029 1 C py + 45 0.622632 5 C pz 123 -0.608725 16 H s Vector 66 Occ=0.000000D+00 E= 2.804563D-01 - MO Center= 8.1D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 + MO Center= 8.0D-03, -1.2D+00, 4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.984923 4 C s 6 -1.481685 1 C s - 25 -1.406364 3 C px 96 1.109836 11 C s - 17 1.008262 2 C py 34 -0.981723 4 C px - 69 -0.888638 8 O s 97 -0.865037 11 C px - 51 0.807262 6 C s 7 -0.634795 1 C px + 33 1.984914 4 C s 6 -1.481687 1 C s + 25 -1.406365 3 C px 96 1.109825 11 C s + 17 1.008256 2 C py 34 -0.981715 4 C px + 69 -0.888640 8 O s 97 -0.865044 11 C px + 51 0.807262 6 C s 7 -0.634796 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122865D-01 + Vector 67 Occ=0.000000D+00 E= 3.122867D-01 MO Center= 7.2D-01, -6.0D-01, 2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.414870 3 C s 108 1.410499 12 C pz - 7 -1.353440 1 C px 78 -1.237434 9 O s - 35 1.071166 4 C py 53 1.062154 6 C py - 26 1.054670 3 C py 8 1.012910 1 C py - 15 -0.924620 2 C s 34 0.919775 4 C px + 24 2.414889 3 C s 108 1.410475 12 C pz + 7 -1.353447 1 C px 78 -1.237416 9 O s + 35 1.071176 4 C py 53 1.062172 6 C py + 26 1.054676 3 C py 8 1.012923 1 C py + 15 -0.924634 2 C s 34 0.919784 4 C px - Vector 68 Occ=0.000000D+00 E= 3.172255D-01 + Vector 68 Occ=0.000000D+00 E= 3.172254D-01 MO Center= 5.7D-01, -1.0D+00, 6.1D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.422417 2 C s 35 -1.442723 4 C py - 6 1.258053 1 C s 97 -1.230786 11 C px - 8 1.080038 1 C py 16 -1.028453 2 C px - 51 -1.007821 6 C s 61 -0.993857 7 C px - 52 -0.976757 6 C px 53 0.965680 6 C py + 15 2.422419 2 C s 35 -1.442718 4 C py + 6 1.258068 1 C s 97 -1.230791 11 C px + 8 1.080061 1 C py 16 -1.028462 2 C px + 51 -1.007839 6 C s 61 -0.993857 7 C px + 52 -0.976750 6 C px 53 0.965706 6 C py Vector 69 Occ=0.000000D+00 E= 3.370129D-01 MO Center= 3.9D-01, 4.5D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.123795 7 C s 108 1.985452 12 C pz - 53 -1.495905 6 C py 8 -1.458253 1 C py - 51 1.366951 6 C s 78 -1.358269 9 O s - 6 -1.043485 1 C s 24 -1.011853 3 C s - 116 0.904113 13 O py 17 -0.794573 2 C py + 60 2.123786 7 C s 108 1.985470 12 C pz + 53 -1.495884 6 C py 8 -1.458236 1 C py + 51 1.366949 6 C s 78 -1.358288 9 O s + 6 -1.043474 1 C s 24 -1.011845 3 C s + 116 0.904112 13 O py 17 -0.794581 2 C py - Vector 70 Occ=0.000000D+00 E= 3.586925D-01 + Vector 70 Occ=0.000000D+00 E= 3.586924D-01 MO Center= -3.2D-01, -7.2D-01, -9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.937712 6 C s 97 -1.917444 11 C px - 33 -1.686041 4 C s 52 -1.497636 6 C px - 17 -1.471988 2 C py 96 -1.439564 11 C s - 61 1.133668 7 C px 60 0.763706 7 C s - 53 0.744249 6 C py 98 0.713236 11 C py + 51 2.937693 6 C s 97 -1.917437 11 C px + 33 -1.686043 4 C s 52 -1.497643 6 C px + 17 -1.471988 2 C py 96 -1.439581 11 C s + 61 1.133660 7 C px 60 0.763697 7 C s + 53 0.744263 6 C py 98 0.713246 11 C py - Vector 71 Occ=0.000000D+00 E= 3.923825D-01 + Vector 71 Occ=0.000000D+00 E= 3.923826D-01 MO Center= 1.3D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.273776 1 C s 60 -2.191763 7 C s - 51 2.038058 6 C s 25 1.994713 3 C px - 98 -1.372291 11 C py 69 -1.314540 8 O s - 35 1.263021 4 C py 52 1.214729 6 C px - 61 1.197126 7 C px 53 1.117606 6 C py + 6 2.273778 1 C s 60 -2.191759 7 C s + 51 2.038077 6 C s 25 1.994714 3 C px + 98 -1.372281 11 C py 69 -1.314543 8 O s + 35 1.263018 4 C py 52 1.214719 6 C px + 61 1.197128 7 C px 53 1.117612 6 C py Vector 72 Occ=0.000000D+00 E= 4.917313D-01 MO Center= 2.2D-01, -1.1D+00, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.406098 1 C s 53 2.270281 6 C py - 15 -2.248225 2 C s 24 -1.950809 3 C s - 33 1.938626 4 C s 8 1.702295 1 C py - 16 1.651889 2 C px 34 -1.621002 4 C px - 62 -1.589364 7 C py 26 -1.460688 3 C py + 6 2.406089 1 C s 53 2.270280 6 C py + 15 -2.248205 2 C s 24 -1.950801 3 C s + 33 1.938618 4 C s 8 1.702294 1 C py + 16 1.651879 2 C px 34 -1.620999 4 C px + 62 -1.589353 7 C py 26 -1.460682 3 C py - Vector 73 Occ=0.000000D+00 E= 4.996035D-01 + Vector 73 Occ=0.000000D+00 E= 4.996037D-01 MO Center= 3.1D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.301585 6 C py 6 2.097331 1 C s - 15 -1.936120 2 C s 61 1.832695 7 C px - 8 1.774379 1 C py 24 -1.719478 3 C s - 34 -1.690447 4 C px 33 1.590742 4 C s - 16 1.576889 2 C px 26 -1.367792 3 C py + 53 2.301607 6 C py 6 2.097376 1 C s + 15 -1.936150 2 C s 61 1.832685 7 C px + 8 1.774397 1 C py 24 -1.719516 3 C s + 34 -1.690473 4 C px 33 1.590784 4 C s + 16 1.576903 2 C px 26 -1.367819 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125233D-01 + Vector 74 Occ=0.000000D+00 E= 5.125243D-01 MO Center= 2.5D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.462036 6 C px 6 -1.394659 1 C s - 33 -1.323834 4 C s 15 1.249885 2 C s - 24 1.192161 3 C s 60 -1.197471 7 C s - 7 -1.173671 1 C px 35 -1.113236 4 C py - 62 1.028584 7 C py 26 0.902826 3 C py + 52 -1.462096 6 C px 6 1.394625 1 C s + 33 1.323813 4 C s 15 -1.249850 2 C s + 24 -1.192143 3 C s 60 1.197482 7 C s + 7 1.173718 1 C px 35 1.113296 4 C py + 62 -1.028592 7 C py 26 -0.902806 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264241152 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -10506,13 +10515,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.03067170 y = -0.02139380 z = 0.07827219 + x = -0.03067165 y = -0.02139302 z = 0.07827333 moments of inertia (a.u.) ------------------ - 2476.579091820053 49.605849182025 50.154811362248 - 49.605849182025 1600.162062385775 -44.237225894158 - 50.154811362248 -44.237225894158 3686.185052336245 + 2476.581201890076 49.611290383620 50.157551630234 + 49.611290383620 1600.157023021603 -44.237800871052 + 50.157551630234 -44.237800871052 3686.183286551653 Multipole analysis of the density --------------------------------- @@ -10521,16 +10530,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.663549 -0.179318 -0.179318 1.022186 - 1 0 1 0 0.248060 -0.219307 -0.219307 0.686674 - 1 0 0 1 -0.750924 -3.196809 -3.196809 5.642693 + 1 1 0 0 0.663552 -0.179319 -0.179319 1.022190 + 1 0 1 0 0.248058 -0.219343 -0.219343 0.686743 + 1 0 0 1 -0.750925 -3.196857 -3.196857 5.642789 - 2 2 0 0 -51.903465 -403.937967 -403.937967 755.972469 - 2 1 1 0 -6.620788 15.824017 15.824017 -38.268823 - 2 1 0 1 -0.156020 14.717639 14.717639 -29.591298 - 2 0 2 0 -44.853389 -661.337187 -661.337187 1277.820984 - 2 0 1 1 -2.983016 -6.440521 -6.440521 9.898025 - 2 0 0 2 -60.316953 -81.563855 -81.563855 102.810758 + 2 2 0 0 -51.903520 -403.936810 -403.936810 755.970100 + 2 1 1 0 -6.620795 15.825463 15.825463 -38.271720 + 2 1 0 1 -0.155997 14.718356 14.718356 -29.592710 + 2 0 2 0 -44.853344 -661.337933 -661.337933 1277.822521 + 2 0 1 1 -2.983026 -6.440670 -6.440670 9.898313 + 2 0 0 2 -60.316949 -81.563716 -81.563716 102.810482 Parallel integral file used 504 records with 0 large values @@ -10554,39 +10563,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.637937 -4.389499 0.343688 -0.001141 0.001119 -0.000259 - 2 C 3.728815 -1.619365 -0.657493 0.000067 0.000420 0.000570 - 3 C 1.694924 -5.607341 0.291609 -0.000347 -0.000525 0.000150 - 4 C 3.890386 -4.214358 -0.212079 0.000537 0.000690 -0.000268 - 5 C 0.880607 6.577896 -0.560918 0.000181 -0.000109 -0.000240 - 6 C -0.845483 -1.773784 -0.102855 0.001168 -0.001154 -0.000699 - 7 C 1.384543 -0.412502 -0.609689 -0.000527 -0.000904 0.000915 - 8 O -5.345902 -1.993509 0.478219 -0.000243 -0.000844 0.000052 - 9 O 0.979223 3.508477 2.895470 -0.000050 -0.000078 0.000368 - 10 O -3.627532 1.841629 -0.429718 -0.000226 0.000655 -0.000019 - 11 C -3.432991 -0.719496 0.020606 -0.000238 0.000841 0.000717 - 12 C 1.055453 4.021113 0.639034 0.000434 -0.000293 0.000692 - 13 O 1.375722 2.177495 -1.247842 -0.000802 0.000893 -0.001505 - 14 H -5.407393 2.336317 -0.271342 0.000708 -0.000268 -0.000102 - 15 H -2.357194 -5.429101 0.733336 0.000445 -0.000225 -0.000051 - 16 H 5.396850 -0.504042 -1.062286 0.000164 -0.000215 0.000023 - 17 H 1.804670 -7.622966 0.640728 -0.000030 0.000089 -0.000008 - 18 H 5.717816 -5.141930 -0.254264 -0.000079 0.000011 -0.000003 - 19 H -0.713192 6.611010 -1.877784 -0.000045 0.000155 -0.000221 - 20 H 0.623211 8.006257 0.899860 -0.000163 -0.000372 -0.000043 - 21 H 2.595435 6.982409 -1.646002 0.000187 0.000112 -0.000068 + 1 C -0.637936 -4.389503 0.343685 -0.001140 0.001119 -0.000259 + 2 C 3.728818 -1.619372 -0.657490 0.000067 0.000420 0.000570 + 3 C 1.694925 -5.607346 0.291604 -0.000347 -0.000525 0.000150 + 4 C 3.890387 -4.214365 -0.212080 0.000536 0.000690 -0.000268 + 5 C 0.880597 6.577897 -0.560922 0.000181 -0.000108 -0.000239 + 6 C -0.845480 -1.773787 -0.102852 0.001168 -0.001154 -0.000699 + 7 C 1.384546 -0.412505 -0.609686 -0.000528 -0.000904 0.000915 + 8 O -5.345901 -1.993495 0.478220 -0.000244 -0.000844 0.000052 + 9 O 0.979196 3.508482 2.895468 -0.000050 -0.000078 0.000369 + 10 O -3.627509 1.841638 -0.429704 -0.000225 0.000655 -0.000020 + 11 C -3.432984 -0.719489 0.020611 -0.000238 0.000842 0.000717 + 12 C 1.055441 4.021113 0.639031 0.000435 -0.000293 0.000691 + 13 O 1.375727 2.177492 -1.247841 -0.000802 0.000894 -0.001505 + 14 H -5.407369 2.336334 -0.271326 0.000708 -0.000268 -0.000102 + 15 H -2.357194 -5.429105 0.733332 0.000445 -0.000225 -0.000051 + 16 H 5.396854 -0.504050 -1.062281 0.000164 -0.000215 0.000023 + 17 H 1.804671 -7.622972 0.640719 -0.000029 0.000089 -0.000008 + 18 H 5.717815 -5.141938 -0.254266 -0.000080 0.000012 -0.000003 + 19 H -0.713193 6.611009 -1.877801 -0.000045 0.000156 -0.000221 + 20 H 0.623188 8.006259 0.899853 -0.000163 -0.000372 -0.000043 + 21 H 2.595429 6.982414 -1.645997 0.000187 0.000112 -0.000069 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.50 | + | CPU | 0.07 | 15.86 | ---------------------------------------- - | WALL | 0.07 | 17.50 | + | WALL | 0.07 | 15.86 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -648.49554821 -5.2D-05 0.00079 0.00023 0.01468 0.04193 834.1 +@ 6 -648.49554820 -5.2D-05 0.00079 0.00023 0.01468 0.04194 839.6 ok @@ -10602,7 +10611,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 Stretch 1 6 1.40849 -0.00079 3 Stretch 1 15 1.08300 -0.00027 4 Stretch 2 4 1.39591 -0.00048 - 5 Stretch 2 7 1.39550 -0.00005 + 5 Stretch 2 7 1.39551 -0.00005 6 Stretch 2 16 1.08322 0.00001 7 Stretch 3 4 1.40149 0.00047 8 Stretch 3 17 1.08406 -0.00009 @@ -10613,84 +10622,84 @@ rate(mb/s): 0.00e+00 0.00e+00 13 Stretch 5 21 1.09498 0.00021 14 Stretch 6 7 1.40835 -0.00044 15 Stretch 6 11 1.47999 0.00017 - 16 Stretch 7 13 1.41156 0.00055 + 16 Stretch 7 13 1.41157 0.00055 17 Stretch 8 11 1.24010 0.00067 18 Stretch 9 12 1.22515 0.00038 19 Stretch 10 11 1.37993 0.00036 20 Stretch 10 14 0.98115 -0.00076 21 Stretch 12 13 1.40624 -0.00013 - 22 Bend 1 3 4 119.67796 -0.00015 - 23 Bend 1 3 17 119.95696 0.00006 - 24 Bend 1 6 7 117.98731 0.00036 - 25 Bend 1 6 11 115.79762 -0.00005 - 26 Bend 2 4 3 119.91739 -0.00016 + 22 Bend 1 3 4 119.67797 -0.00015 + 23 Bend 1 3 17 119.95703 0.00006 + 24 Bend 1 6 7 117.98733 0.00036 + 25 Bend 1 6 11 115.79780 -0.00005 + 26 Bend 2 4 3 119.91740 -0.00016 27 Bend 2 4 18 119.75481 0.00009 - 28 Bend 2 7 6 120.94657 0.00025 + 28 Bend 2 7 6 120.94652 0.00025 29 Bend 2 7 13 116.29259 -0.00022 - 30 Bend 3 1 6 121.36495 -0.00014 - 31 Bend 3 1 15 120.88332 -0.00016 - 32 Bend 3 4 18 120.32769 0.00007 + 30 Bend 3 1 6 121.36496 -0.00014 + 31 Bend 3 1 15 120.88330 -0.00016 + 32 Bend 3 4 18 120.32768 0.00007 33 Bend 4 2 7 120.10515 -0.00017 34 Bend 4 2 16 121.29737 -0.00006 - 35 Bend 4 3 17 120.36507 0.00009 - 36 Bend 5 12 9 127.68444 0.00018 - 37 Bend 5 12 13 109.46277 -0.00038 - 38 Bend 6 1 15 117.75168 0.00030 - 39 Bend 6 7 13 122.64460 -0.00004 - 40 Bend 6 11 8 123.97875 -0.00025 - 41 Bend 6 11 10 115.57123 -0.00020 + 35 Bend 4 3 17 120.36500 0.00009 + 36 Bend 5 12 9 127.68430 0.00018 + 37 Bend 5 12 13 109.46288 -0.00037 + 38 Bend 6 1 15 117.75169 0.00030 + 39 Bend 6 7 13 122.64465 -0.00004 + 40 Bend 6 11 8 123.97880 -0.00025 + 41 Bend 6 11 10 115.57111 -0.00020 42 Bend 7 2 16 118.59500 0.00023 - 43 Bend 7 6 11 126.21469 -0.00031 - 44 Bend 7 13 12 120.27478 -0.00047 - 45 Bend 8 11 10 120.44880 0.00045 - 46 Bend 9 12 13 122.84564 0.00020 - 47 Bend 11 10 14 108.59688 -0.00006 - 48 Bend 12 5 19 109.39986 0.00017 - 49 Bend 12 5 20 109.48984 -0.00022 - 50 Bend 12 5 21 110.35236 0.00006 + 43 Bend 7 6 11 126.21449 -0.00031 + 44 Bend 7 13 12 120.27483 -0.00047 + 45 Bend 8 11 10 120.44887 0.00045 + 46 Bend 9 12 13 122.84567 0.00020 + 47 Bend 11 10 14 108.59681 -0.00006 + 48 Bend 12 5 19 109.39990 0.00017 + 49 Bend 12 5 20 109.48994 -0.00022 + 50 Bend 12 5 21 110.35238 0.00006 51 Bend 19 5 20 110.14102 -0.00001 - 52 Bend 19 5 21 107.55901 -0.00006 + 52 Bend 19 5 21 107.55885 -0.00006 53 Bend 20 5 21 109.87605 0.00007 - 54 Torsion 1 3 4 2 0.01372 -0.00003 - 55 Torsion 1 3 4 18 179.89419 -0.00001 - 56 Torsion 1 6 7 2 -0.25018 -0.00012 - 57 Torsion 1 6 7 13 175.68352 -0.00016 - 58 Torsion 1 6 11 8 -0.11404 -0.00011 - 59 Torsion 1 6 11 10 -179.71320 -0.00005 + 54 Torsion 1 3 4 2 0.01370 -0.00003 + 55 Torsion 1 3 4 18 179.89417 -0.00001 + 56 Torsion 1 6 7 2 -0.25027 -0.00012 + 57 Torsion 1 6 7 13 175.68337 -0.00016 + 58 Torsion 1 6 11 8 -0.11416 -0.00011 + 59 Torsion 1 6 11 10 -179.71331 -0.00005 60 Torsion 2 4 3 17 -179.95805 -0.00000 - 61 Torsion 2 7 6 11 179.51308 -0.00020 - 62 Torsion 2 7 13 12 -106.05944 0.00010 - 63 Torsion 3 1 6 7 0.06256 0.00006 - 64 Torsion 3 1 6 11 -179.72530 0.00014 - 65 Torsion 3 4 2 7 -0.19949 -0.00002 - 66 Torsion 3 4 2 16 -179.61820 0.00005 - 67 Torsion 4 2 7 6 0.32164 0.00010 - 68 Torsion 4 2 7 13 -175.85967 0.00013 - 69 Torsion 4 3 1 6 0.05379 0.00001 - 70 Torsion 4 3 1 15 -179.86000 0.00005 - 71 Torsion 5 12 13 7 -174.83323 -0.00017 - 72 Torsion 6 1 3 17 -179.97432 -0.00002 - 73 Torsion 6 7 2 16 179.75593 0.00003 - 74 Torsion 6 7 13 12 77.83017 0.00012 - 75 Torsion 6 11 10 14 -179.02089 -0.00005 - 76 Torsion 7 2 4 18 179.91935 -0.00004 - 77 Torsion 7 6 1 15 179.97895 0.00002 - 78 Torsion 7 6 11 8 -179.88185 -0.00002 - 79 Torsion 7 6 11 10 0.51900 0.00003 - 80 Torsion 7 13 12 9 6.07171 -0.00019 - 81 Torsion 8 11 10 14 1.36468 0.00000 - 82 Torsion 9 12 5 19 -122.02357 -0.00001 - 83 Torsion 9 12 5 20 -1.23434 -0.00006 - 84 Torsion 9 12 5 21 119.82678 -0.00008 - 85 Torsion 11 6 1 15 0.19110 0.00010 - 86 Torsion 11 6 7 13 -4.55322 -0.00025 - 87 Torsion 13 7 2 16 3.57462 0.00006 - 88 Torsion 13 12 5 19 58.93711 -0.00004 - 89 Torsion 13 12 5 20 179.72634 -0.00008 - 90 Torsion 13 12 5 21 -59.21254 -0.00010 - 91 Torsion 15 1 3 17 0.11189 0.00003 - 92 Torsion 16 2 4 18 0.50064 0.00003 - 93 Torsion 17 3 4 18 -0.07759 0.00002 + 61 Torsion 2 7 6 11 179.51296 -0.00020 + 62 Torsion 2 7 13 12 -106.05993 0.00009 + 63 Torsion 3 1 6 7 0.06260 0.00006 + 64 Torsion 3 1 6 11 -179.72522 0.00014 + 65 Torsion 3 4 2 7 -0.19953 -0.00002 + 66 Torsion 3 4 2 16 -179.61818 0.00005 + 67 Torsion 4 2 7 6 0.32173 0.00010 + 68 Torsion 4 2 7 13 -175.85953 0.00013 + 69 Torsion 4 3 1 6 0.05380 0.00001 + 70 Torsion 4 3 1 15 -179.85997 0.00005 + 71 Torsion 5 12 13 7 -174.83312 -0.00017 + 72 Torsion 6 1 3 17 -179.97433 -0.00002 + 73 Torsion 6 7 2 16 179.75597 0.00003 + 74 Torsion 6 7 13 12 77.82974 0.00012 + 75 Torsion 6 11 10 14 -179.02087 -0.00005 + 76 Torsion 7 2 4 18 179.91931 -0.00004 + 77 Torsion 7 6 1 15 179.97898 0.00002 + 78 Torsion 7 6 11 8 -179.88193 -0.00002 + 79 Torsion 7 6 11 10 0.51892 0.00003 + 80 Torsion 7 13 12 9 6.07182 -0.00019 + 81 Torsion 8 11 10 14 1.36471 0.00000 + 82 Torsion 9 12 5 19 -122.02363 -0.00001 + 83 Torsion 9 12 5 20 -1.23432 -0.00006 + 84 Torsion 9 12 5 21 119.82688 -0.00008 + 85 Torsion 11 6 1 15 0.19116 0.00010 + 86 Torsion 11 6 7 13 -4.55341 -0.00025 + 87 Torsion 13 7 2 16 3.57471 0.00006 + 88 Torsion 13 12 5 19 58.93705 -0.00004 + 89 Torsion 13 12 5 20 179.72637 -0.00008 + 90 Torsion 13 12 5 21 -59.21244 -0.00010 + 91 Torsion 15 1 3 17 0.11190 0.00003 + 92 Torsion 16 2 4 18 0.50066 0.00003 + 93 Torsion 17 3 4 18 -0.07758 0.00002 NWChem DFT Module @@ -10771,21 +10780,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 823.6 - Time prior to 1st pass: 823.6 + Time after variat. SCF: 772.1 + Time prior to 1st pass: 772.1 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.954D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66297 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -10794,21 +10803,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955100020 -1.43D+03 1.82D-04 2.36D-04 842.1 - d= 0,ls=0.0,diis 2 -648.4955723407 -6.23D-05 3.15D-05 4.10D-06 848.6 - d= 0,ls=0.0,diis 3 -648.4955724636 -1.23D-07 1.59D-05 7.30D-06 855.0 - d= 0,ls=0.0,diis 4 -648.4955731882 -7.25D-07 5.41D-06 6.85D-07 861.5 + d= 0,ls=0.0,diis 1 -648.4955100637 -1.43D+03 1.82D-04 2.35D-04 790.7 + d= 0,ls=0.0,diis 2 -648.4955723432 -6.23D-05 3.14D-05 4.10D-06 796.5 + d= 0,ls=0.0,diis 3 -648.4955724664 -1.23D-07 1.59D-05 7.29D-06 802.2 + d= 0,ls=0.0,diis 4 -648.4955731899 -7.23D-07 5.41D-06 6.85D-07 808.0 - Total DFT energy = -648.495573188242 - One electron energy = -2426.743626592883 - Coulomb energy = 1086.667891007026 - Exchange-Corr. energy = -86.121561980712 - Nuclear repulsion energy = 777.701724378327 + Total DFT energy = -648.495573189893 + One electron energy = -2426.743412848889 + Coulomb energy = 1086.667783694095 + Exchange-Corr. energy = -86.121561690305 + Nuclear repulsion energy = 777.701617655207 - Numeric. integr. density = 93.999968911760 + Numeric. integr. density = 93.999968912265 - Total iterative time = 37.9s + Total iterative time = 35.9s @@ -10827,23 +10836,23 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 87 0.329243 10 O s 83 0.307072 10 O s 92 0.215506 11 C s 65 0.204937 8 O s - 69 0.188305 8 O s 114 0.180157 13 O s + 69 0.188306 8 O s 114 0.180156 13 O s Vector 15 Occ=2.000000D+00 E=-1.113588D+00 MO Center= 6.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.329123 13 O s 110 0.292812 13 O s - 74 0.220687 9 O s 78 0.214923 9 O s - 101 0.209990 12 C s 87 -0.160352 10 O s + 114 0.329123 13 O s 110 0.292813 13 O s + 74 0.220688 9 O s 78 0.214924 9 O s + 101 0.209990 12 C s 87 -0.160351 10 O s Vector 16 Occ=2.000000D+00 E=-1.039442D+00 MO Center= 5.8D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353295 13 O s 74 -0.349467 9 O s - 78 -0.345560 9 O s 110 0.280278 13 O s - 104 -0.218278 12 C pz 73 0.158200 9 O s + 114 -0.353295 13 O s 74 0.349467 9 O s + 78 0.345560 9 O s 110 -0.280279 13 O s + 104 0.218278 12 C pz 73 -0.158200 9 O s Vector 17 Occ=2.000000D+00 E=-1.030312D+00 MO Center= -2.3D+00, -2.2D-01, 4.5D-02, r^2= 1.5D+00 @@ -10865,7 +10874,7 @@ aspirin MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.228419 4 C s 47 -0.225364 6 C s + 29 0.228420 4 C s 47 -0.225365 6 C s 20 0.164834 3 C s 33 0.163547 4 C s Vector 20 Occ=2.000000D+00 E=-7.857873D-01 @@ -10879,7 +10888,7 @@ aspirin MO Center= 6.4D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.262166 5 C s 42 0.240621 5 C s + 38 0.262167 5 C s 42 0.240622 5 C s 20 -0.184905 3 C s 11 0.154591 2 C s Vector 22 Occ=2.000000D+00 E=-6.834201D-01 @@ -10888,13 +10897,13 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 92 0.209687 11 C s 29 0.192522 4 C s 96 0.172812 11 C s 84 0.169401 10 O px - 85 -0.166055 10 O py + 85 -0.166056 10 O py Vector 23 Occ=2.000000D+00 E=-6.472711D-01 MO Center= 5.4D-01, -1.7D-01, -1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258760 13 O py 20 -0.173797 3 C s + 112 0.258761 13 O py 20 -0.173797 3 C s Vector 24 Occ=2.000000D+00 E=-6.134494D-01 MO Center= 9.0D-02, -7.2D-01, -1.4D-01, r^2= 5.2D+00 @@ -10907,25 +10916,25 @@ aspirin MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.197447 13 O py 58 -0.186021 7 C py - 85 -0.185206 10 O py 94 0.173041 11 C py - 48 0.155708 6 C px + 112 -0.197447 13 O py 58 0.186021 7 C py + 85 0.185206 10 O py 94 -0.173041 11 C py + 48 -0.155708 6 C px Vector 26 Occ=2.000000D+00 E=-5.325100D-01 MO Center= 1.3D-01, -1.1D+00, -8.3D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197678 11 C py 22 0.193654 3 C py - 13 -0.185288 2 C py 85 -0.186141 10 O py - 124 -0.160838 17 H s 6 0.151933 1 C s - 48 0.151489 6 C px + 94 -0.197678 11 C py 22 -0.193654 3 C py + 13 0.185288 2 C py 85 0.186141 10 O py + 124 0.160838 17 H s 6 -0.151932 1 C s + 48 -0.151489 6 C px Vector 27 Occ=2.000000D+00 E=-5.097447D-01 MO Center= 2.6D-01, -7.6D-01, -2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212481 8 O s 30 0.195202 4 C px - 57 -0.192635 7 C px 111 -0.167326 13 O px + 69 0.212481 8 O s 30 0.195203 4 C px + 57 -0.192635 7 C px 111 -0.167325 13 O px 4 -0.165254 1 C py 12 0.159346 2 C px Vector 28 Occ=2.000000D+00 E=-4.983658D-01 @@ -10934,29 +10943,29 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 103 0.289362 12 C py 41 0.218664 5 C pz 76 0.209740 9 O py 40 -0.197432 5 C py - 105 0.171667 12 C s 78 -0.166743 9 O s - 101 0.166938 12 C s + 105 0.171667 12 C s 78 -0.166742 9 O s + 101 0.166937 12 C s - Vector 29 Occ=2.000000D+00 E=-4.862035D-01 + Vector 29 Occ=2.000000D+00 E=-4.862034D-01 MO Center= 4.7D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.204542 4 C px 51 0.161977 6 C s 126 0.160295 18 H s 85 -0.158612 10 O py - 97 -0.156864 11 C px 31 -0.152128 4 C py + 97 -0.156865 11 C px 31 -0.152128 4 C py Vector 30 Occ=2.000000D+00 E=-4.734556D-01 MO Center= 2.7D-01, 5.2D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.264065 9 O s 77 0.229271 9 O pz - 113 -0.211074 13 O pz 51 0.164407 6 C s + 78 0.264065 9 O s 77 0.229272 9 O pz + 113 -0.211075 13 O pz 51 0.164407 6 C s Vector 31 Occ=2.000000D+00 E=-4.708029D-01 MO Center= -8.7D-01, -4.6D-01, 9.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.248295 8 O s 84 0.221469 10 O px + 69 0.248296 8 O s 84 0.221470 10 O px 66 -0.200139 8 O px 87 0.189105 10 O s 67 -0.184027 8 O py 31 -0.159713 4 C py 65 0.152313 8 O s @@ -10965,25 +10974,25 @@ aspirin MO Center= -1.3D-01, 1.1D+00, 3.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.233773 5 C px 102 0.207072 12 C px + 39 0.233773 5 C px 102 0.207073 12 C px 75 0.163106 9 O px 69 0.162155 8 O s Vector 33 Occ=2.000000D+00 E=-4.537909D-01 MO Center= -1.2D+00, 2.3D-03, 2.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.290945 11 C pz 86 0.270523 10 O pz + 95 0.290945 11 C pz 86 0.270522 10 O pz 68 0.252590 8 O pz 90 0.171786 10 O pz 99 0.162296 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.505124D-01 + Vector 34 Occ=2.000000D+00 E=-4.505125D-01 MO Center= 5.7D-01, -8.6D-01, -2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.233106 1 C py 12 0.222275 2 C px 13 0.192851 2 C py 122 0.190927 16 H s - 3 0.169461 1 C px 49 -0.170262 6 C py - 120 -0.167914 15 H s + 3 0.169460 1 C px 49 -0.170262 6 C py + 120 -0.167913 15 H s Vector 35 Occ=2.000000D+00 E=-4.179643D-01 MO Center= 4.5D-01, 2.7D+00, 6.7D-03, r^2= 6.5D+00 @@ -10996,11 +11005,11 @@ aspirin MO Center= 4.6D-01, 8.0D-03, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.275947 9 O pz 104 -0.199664 12 C pz + 77 0.275946 9 O pz 104 -0.199664 12 C pz 113 0.188781 13 O pz 22 0.184073 3 C py - 81 0.154086 9 O pz + 81 0.154085 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.036317D-01 + Vector 37 Occ=2.000000D+00 E=-4.036316D-01 MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -11014,9 +11023,9 @@ aspirin MO Center= 7.5D-01, 3.7D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.245214 13 O px 39 -0.233853 5 C px - 21 -0.223777 3 C px 30 0.205145 4 C px - 3 0.193186 1 C px + 111 -0.245214 13 O px 39 0.233854 5 C px + 21 0.223776 3 C px 30 -0.205145 4 C px + 3 -0.193186 1 C px Vector 39 Occ=2.000000D+00 E=-3.826009D-01 MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 @@ -11024,17 +11033,17 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 31 0.214004 4 C py 4 0.194329 1 C py 22 -0.186767 3 C py 23 0.170295 3 C pz - 14 0.167453 2 C pz 13 -0.161518 2 C py + 14 0.167453 2 C pz 13 -0.161517 2 C py 124 0.157260 17 H s - Vector 40 Occ=2.000000D+00 E=-3.690909D-01 + Vector 40 Occ=2.000000D+00 E=-3.690910D-01 MO Center= 2.5D-01, 3.2D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.296143 9 O px 102 0.198899 12 C px + 75 0.296142 9 O px 102 0.198899 12 C px 79 0.187647 9 O px 57 -0.182430 7 C px - 30 -0.168511 4 C px 3 -0.163871 1 C px - 21 0.163361 3 C px 39 -0.156496 5 C px + 30 -0.168511 4 C px 3 -0.163872 1 C px + 21 0.163362 3 C px 39 -0.156496 5 C px Vector 41 Occ=2.000000D+00 E=-3.641571D-01 MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 @@ -11042,36 +11051,36 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 113 0.277284 13 O pz 117 0.190897 13 O pz 5 -0.183326 1 C pz 32 -0.183709 4 C pz - 112 -0.169789 13 O py 49 -0.154169 6 C py + 112 -0.169790 13 O py 49 -0.154169 6 C py 77 0.153949 9 O pz Vector 42 Occ=2.000000D+00 E=-3.249716D-01 MO Center= -1.8D+00, 1.1D-01, -3.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.444222 10 O pz 68 -0.380108 8 O pz - 90 0.348542 10 O pz 72 -0.268381 8 O pz - 111 0.172810 13 O px + 86 0.444223 10 O pz 68 -0.380108 8 O pz + 90 0.348543 10 O pz 72 -0.268381 8 O pz + 111 0.172808 13 O px - Vector 43 Occ=2.000000D+00 E=-3.119682D-01 + Vector 43 Occ=2.000000D+00 E=-3.119681D-01 MO Center= 4.2D-01, 8.8D-01, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.458228 13 O px 75 -0.348223 9 O px - 115 0.339722 13 O px 79 -0.248412 9 O px - 86 -0.180436 10 O pz + 111 0.458229 13 O px 75 -0.348224 9 O px + 115 0.339723 13 O px 79 -0.248413 9 O px + 86 -0.180434 10 O pz Vector 44 Occ=2.000000D+00 E=-2.883870D-01 MO Center= -1.9D+00, -2.5D-01, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.443883 8 O py 71 0.293208 8 O py - 66 -0.284919 8 O px 76 -0.255173 9 O py + 66 -0.284920 8 O px 76 -0.255173 9 O py 51 0.251209 6 C s 85 0.211279 10 O py 98 0.204668 11 C py 89 0.202719 10 O py 52 -0.177541 6 C px 70 -0.176280 8 O px - Vector 45 Occ=2.000000D+00 E=-2.845601D-01 + Vector 45 Occ=2.000000D+00 E=-2.845602D-01 MO Center= -6.4D-02, 1.0D+00, 7.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -11084,23 +11093,23 @@ aspirin MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318576 6 C pz 32 -0.291438 4 C pz - 14 -0.244208 2 C pz 5 0.234831 1 C pz - 54 0.234370 6 C pz 68 -0.220596 8 O pz - 36 -0.207093 4 C pz 18 -0.170517 2 C pz - 72 -0.161883 8 O pz 9 0.152766 1 C pz + 50 -0.318576 6 C pz 32 0.291438 4 C pz + 14 0.244208 2 C pz 5 -0.234831 1 C pz + 54 -0.234370 6 C pz 68 0.220596 8 O pz + 36 0.207093 4 C pz 18 0.170517 2 C pz + 72 0.161883 8 O pz 9 -0.152766 1 C pz Vector 47 Occ=2.000000D+00 E=-2.614259D-01 MO Center= 7.4D-01, -9.1D-01, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.293540 3 C pz 59 -0.288440 7 C pz - 113 0.244468 13 O pz 14 -0.219379 2 C pz + 113 0.244469 13 O pz 14 -0.219379 2 C pz 27 0.212399 3 C pz 117 0.200281 13 O pz 5 0.195391 1 C pz 63 -0.174523 7 C pz - 18 -0.166512 2 C pz 76 0.158530 9 O py + 18 -0.166512 2 C pz 76 0.158531 9 O py - Vector 48 Occ=0.000000D+00 E=-6.430787D-02 + Vector 48 Occ=0.000000D+00 E=-6.430786D-02 MO Center= -4.2D-01, -1.1D+00, -1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -11110,37 +11119,37 @@ aspirin 9 -0.250709 1 C pz 99 0.247650 11 C pz 59 -0.230498 7 C pz 63 -0.226639 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.900700D-02 + Vector 49 Occ=0.000000D+00 E=-1.900699D-02 MO Center= 8.0D-01, -8.2D-01, 4.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.387593 2 C pz 9 0.381409 1 C pz - 27 -0.353624 3 C pz 63 -0.320320 7 C pz - 59 -0.299918 7 C pz 14 0.293451 2 C pz - 5 0.289104 1 C pz 23 -0.265174 3 C pz - 102 0.253810 12 C px 106 0.226958 12 C px + 18 0.387592 2 C pz 9 0.381409 1 C pz + 27 -0.353623 3 C pz 63 -0.320319 7 C pz + 59 -0.299917 7 C pz 14 0.293451 2 C pz + 5 0.289103 1 C pz 23 -0.265173 3 C pz + 102 0.253811 12 C px 106 0.226959 12 C px - Vector 50 Occ=0.000000D+00 E=-6.278540D-03 + Vector 50 Occ=0.000000D+00 E=-6.278618D-03 MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.504368 12 C px 106 0.423277 12 C px - 79 -0.357141 9 O px 75 -0.352971 9 O px + 102 0.504367 12 C px 106 0.423276 12 C px + 79 -0.357140 9 O px 75 -0.352971 9 O px 129 0.321132 19 H s 133 -0.303516 21 H s - 15 0.218378 2 C s 27 0.206447 3 C pz - 61 -0.206022 7 C px 63 0.204704 7 C pz + 15 0.218378 2 C s 27 0.206448 3 C pz + 61 -0.206022 7 C px 63 0.204705 7 C pz Vector 51 Occ=0.000000D+00 E= 3.925408D-02 MO Center= -2.6D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.453683 4 C pz 95 -0.448429 11 C pz - 99 -0.431523 11 C pz 27 -0.331029 3 C pz - 54 0.315507 6 C pz 18 -0.309464 2 C pz + 99 -0.431522 11 C pz 27 -0.331029 3 C pz + 54 0.315508 6 C pz 18 -0.309464 2 C pz 32 0.291399 4 C pz 72 0.276684 8 O pz - 50 0.259291 6 C pz 68 0.254439 8 O pz + 50 0.259292 6 C pz 68 0.254439 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.931825D-02 + Vector 52 Occ=0.000000D+00 E= 5.931818D-02 MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -11148,231 +11157,231 @@ aspirin 96 0.507856 11 C s 88 0.440557 10 O px 52 0.437749 6 C px 60 -0.380671 7 C s 42 -0.350526 5 C s 129 0.343554 19 H s - 51 -0.275834 6 C s 84 0.274731 10 O px + 51 -0.275833 6 C s 84 0.274732 10 O px - Vector 53 Occ=0.000000D+00 E= 8.457848D-02 + Vector 53 Occ=0.000000D+00 E= 8.457845D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.963682 18 H s 123 0.828934 16 H s - 33 -0.798767 4 C s 125 0.735218 17 H s - 24 -0.662454 3 C s 42 0.543890 5 C s - 121 0.497678 15 H s 15 -0.487178 2 C s - 114 0.456475 13 O s 6 -0.441017 1 C s + 127 0.963680 18 H s 123 0.828933 16 H s + 33 -0.798766 4 C s 125 0.735216 17 H s + 24 -0.662454 3 C s 42 0.543893 5 C s + 121 0.497679 15 H s 15 -0.487177 2 C s + 114 0.456478 13 O s 6 -0.441017 1 C s Vector 54 Occ=0.000000D+00 E= 1.105229D-01 MO Center= 6.3D-01, 2.8D+00, -3.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.128238 5 C s 133 -1.151168 21 H s - 131 -0.968555 20 H s 129 -0.825427 19 H s - 105 -0.647006 12 C s 114 0.448302 13 O s - 123 -0.413418 16 H s 125 -0.385526 17 H s - 119 0.346692 14 H s 127 -0.306533 18 H s + 42 2.128236 5 C s 133 -1.151165 21 H s + 131 -0.968554 20 H s 129 -0.825426 19 H s + 105 -0.647008 12 C s 114 0.448303 13 O s + 123 -0.413419 16 H s 125 -0.385530 17 H s + 119 0.346692 14 H s 127 -0.306536 18 H s - Vector 55 Occ=0.000000D+00 E= 1.283065D-01 + Vector 55 Occ=0.000000D+00 E= 1.283064D-01 MO Center= 7.7D-01, 1.5D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.050958 17 H s 133 -0.771480 21 H s - 24 -0.734964 3 C s 129 -0.736188 19 H s - 45 -0.706182 5 C pz 114 -0.579303 13 O s - 131 0.580793 20 H s 26 0.504138 3 C py - 127 0.471189 18 H s 42 0.457452 5 C s + 125 1.050956 17 H s 133 -0.771482 21 H s + 24 -0.734962 3 C s 129 -0.736192 19 H s + 45 -0.706182 5 C pz 114 -0.579304 13 O s + 131 0.580787 20 H s 26 0.504137 3 C py + 127 0.471192 18 H s 42 0.457459 5 C s Vector 56 Occ=0.000000D+00 E= 1.406769D-01 MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.253988 16 H s 24 0.991556 3 C s - 121 -0.955495 15 H s 15 -0.908362 2 C s - 125 -0.826936 17 H s 33 -0.659619 4 C s + 123 1.253992 16 H s 24 0.991557 3 C s + 121 -0.955498 15 H s 15 -0.908362 2 C s + 125 -0.826937 17 H s 33 -0.659620 4 C s 127 0.634281 18 H s 6 0.606116 1 C s - 7 -0.584567 1 C px 129 -0.567135 19 H s + 7 -0.584568 1 C px 129 -0.567132 19 H s - Vector 57 Occ=0.000000D+00 E= 1.500351D-01 + Vector 57 Occ=0.000000D+00 E= 1.500352D-01 MO Center= 4.5D-01, -9.4D-01, -4.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.737443 12 C s 54 0.527948 6 C pz - 127 -0.500689 18 H s 9 -0.484791 1 C pz - 33 0.485984 4 C s 131 -0.474986 20 H s - 27 0.433178 3 C pz 44 0.413374 5 C py - 36 -0.399650 4 C pz 18 0.377080 2 C pz + 105 0.737446 12 C s 54 0.527948 6 C pz + 127 -0.500686 18 H s 9 -0.484791 1 C pz + 33 0.485983 4 C s 131 -0.474993 20 H s + 27 0.433178 3 C pz 44 0.413378 5 C py + 36 -0.399651 4 C pz 18 0.377079 2 C pz - Vector 58 Occ=0.000000D+00 E= 1.595819D-01 + Vector 58 Occ=0.000000D+00 E= 1.595818D-01 MO Center= 6.1D-01, 1.5D+00, 8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.410758 20 H s 6 -0.742255 1 C s - 133 -0.741169 21 H s 127 -0.709406 18 H s - 44 -0.693174 5 C py 121 0.684296 15 H s - 45 -0.641945 5 C pz 96 0.614213 11 C s - 15 -0.533157 2 C s 105 -0.503035 12 C s + 131 1.410761 20 H s 6 -0.742249 1 C s + 133 -0.741169 21 H s 127 -0.709399 18 H s + 44 -0.693175 5 C py 121 0.684295 15 H s + 45 -0.641947 5 C pz 96 0.614211 11 C s + 15 -0.533155 2 C s 105 -0.503034 12 C s - Vector 59 Occ=0.000000D+00 E= 1.668144D-01 + Vector 59 Occ=0.000000D+00 E= 1.668145D-01 MO Center= 1.7D+00, -6.0D-02, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.403702 18 H s 123 -1.069562 16 H s - 129 0.991588 19 H s 16 0.944637 2 C px - 34 -0.919536 4 C px 33 -0.883089 4 C s - 43 0.807908 5 C px 6 0.793771 1 C s - 125 -0.718014 17 H s 133 -0.717066 21 H s + 127 1.403698 18 H s 123 -1.069554 16 H s + 129 0.991601 19 H s 16 0.944630 2 C px + 34 -0.919533 4 C px 33 -0.883088 4 C s + 43 0.807918 5 C px 6 0.793773 1 C s + 125 -0.718003 17 H s 133 -0.717077 21 H s Vector 60 Occ=0.000000D+00 E= 1.727967D-01 MO Center= 8.7D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.201551 19 H s 133 -1.084541 21 H s - 43 0.977806 5 C px 123 0.917754 16 H s - 127 -0.681439 18 H s 16 -0.655144 2 C px - 105 0.560203 12 C s 125 0.555999 17 H s - 44 0.528856 5 C py 62 0.525008 7 C py + 129 1.201538 19 H s 133 -1.084535 21 H s + 43 0.977798 5 C px 123 0.917768 16 H s + 127 -0.681456 18 H s 16 -0.655154 2 C px + 105 0.560209 12 C s 125 0.556001 17 H s + 44 0.528858 5 C py 62 0.525012 7 C py - Vector 61 Occ=0.000000D+00 E= 1.834537D-01 + Vector 61 Occ=0.000000D+00 E= 1.834536D-01 MO Center= -4.5D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.470353 15 H s 125 -1.145209 17 H s - 15 -1.057036 2 C s 60 1.001561 7 C s - 105 0.954605 12 C s 24 0.915746 3 C s - 8 0.803880 1 C py 26 -0.787312 3 C py - 7 0.707348 1 C px 35 0.673839 4 C py + 121 1.470353 15 H s 125 -1.145216 17 H s + 15 -1.057034 2 C s 60 1.001563 7 C s + 105 0.954600 12 C s 24 0.915746 3 C s + 8 0.803881 1 C py 26 -0.787318 3 C py + 7 0.707350 1 C px 35 0.673840 4 C py - Vector 62 Occ=0.000000D+00 E= 2.150332D-01 - MO Center= -1.1D+00, -1.3D-01, -1.0D-05, r^2= 6.2D+00 + Vector 62 Occ=0.000000D+00 E= 2.150331D-01 + MO Center= -1.1D+00, -1.3D-01, -1.1D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.072877 11 C s 6 1.209367 1 C s - 105 0.987054 12 C s 52 0.860893 6 C px - 33 -0.804874 4 C s 121 -0.763430 15 H s - 51 -0.640190 6 C s 89 0.613040 10 O py - 87 -0.561121 10 O s 25 0.506708 3 C px + 96 2.072877 11 C s 6 1.209366 1 C s + 105 0.987052 12 C s 52 0.860893 6 C px + 33 -0.804875 4 C s 121 -0.763432 15 H s + 51 -0.640191 6 C s 89 0.613040 10 O py + 87 -0.561121 10 O s 25 0.506707 3 C px - Vector 63 Occ=0.000000D+00 E= 2.287415D-01 + Vector 63 Occ=0.000000D+00 E= 2.287414D-01 MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.041778 12 C s 42 -1.316464 5 C s - 44 1.033151 5 C py 96 -0.865370 11 C s - 24 -0.847322 3 C s 45 -0.754427 5 C pz - 107 0.719419 12 C py 60 -0.592527 7 C s - 15 0.588269 2 C s 116 -0.519642 13 O py + 105 2.041776 12 C s 42 -1.316462 5 C s + 44 1.033151 5 C py 96 -0.865369 11 C s + 24 -0.847320 3 C s 45 -0.754428 5 C pz + 107 0.719419 12 C py 60 -0.592523 7 C s + 15 0.588268 2 C s 116 -0.519642 13 O py Vector 64 Occ=0.000000D+00 E= 2.403216D-01 MO Center= 1.3D-01, -7.5D-01, -8.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.168492 7 C s 33 -1.054269 4 C s - 51 -0.999302 6 C s 16 0.985671 2 C px - 26 0.954836 3 C py 125 0.836098 17 H s - 62 -0.708737 7 C py 17 -0.687909 2 C py - 98 -0.680124 11 C py 69 -0.604910 8 O s + 60 2.168493 7 C s 33 -1.054268 4 C s + 51 -0.999303 6 C s 16 0.985670 2 C px + 26 0.954835 3 C py 125 0.836097 17 H s + 62 -0.708736 7 C py 17 -0.687910 2 C py + 98 -0.680124 11 C py 69 -0.604911 8 O s Vector 65 Occ=0.000000D+00 E= 2.690728D-01 MO Center= 4.2D-01, 1.2D+00, 6.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.548202 12 C py 42 -1.427244 5 C s - 44 0.999430 5 C py 6 0.743167 1 C s - 53 0.736957 6 C py 78 0.709813 9 O s - 24 0.686558 3 C s 8 0.654652 1 C py - 45 -0.620090 5 C pz 123 0.609029 16 H s + 107 -1.548201 12 C py 42 1.427242 5 C s + 44 -0.999429 5 C py 6 -0.743165 1 C s + 53 -0.736956 6 C py 78 -0.709814 9 O s + 24 -0.686555 3 C s 8 -0.654651 1 C py + 45 0.620089 5 C pz 123 -0.609030 16 H s Vector 66 Occ=0.000000D+00 E= 2.805267D-01 MO Center= 1.9D-02, -1.2D+00, 4.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.982253 4 C s 6 -1.472460 1 C s - 25 -1.401316 3 C px 96 1.115656 11 C s - 17 1.009077 2 C py 34 -0.975888 4 C px - 69 -0.881177 8 O s 97 -0.855640 11 C px - 51 0.802908 6 C s 7 -0.636107 1 C px + 33 1.982255 4 C s 6 -1.472463 1 C s + 25 -1.401317 3 C px 96 1.115652 11 C s + 17 1.009077 2 C py 34 -0.975890 4 C px + 69 -0.881178 8 O s 97 -0.855641 11 C px + 51 0.802913 6 C s 7 -0.636106 1 C px Vector 67 Occ=0.000000D+00 E= 3.123716D-01 MO Center= 6.9D-01, -5.5D-01, 2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.392726 3 C s 108 1.433901 12 C pz - 7 -1.337545 1 C px 78 -1.258724 9 O s - 53 1.070945 6 C py 26 1.046675 3 C py - 35 1.036240 4 C py 8 1.029483 1 C py - 34 0.918692 4 C px 15 -0.876499 2 C s + 24 2.392710 3 C s 108 1.433917 12 C pz + 7 -1.337532 1 C px 78 -1.258737 9 O s + 53 1.070960 6 C py 26 1.046668 3 C py + 35 1.036215 4 C py 8 1.029500 1 C py + 34 0.918692 4 C px 15 -0.876458 2 C s Vector 68 Occ=0.000000D+00 E= 3.169937D-01 MO Center= 6.0D-01, -1.1D+00, -1.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.439214 2 C s 35 -1.461317 4 C py - 6 1.245681 1 C s 97 -1.222324 11 C px - 8 1.048431 1 C py 16 -1.028668 2 C px - 61 -0.999108 7 C px 51 -0.987792 6 C s - 52 -0.973345 6 C px 53 0.932505 6 C py + 15 2.439231 2 C s 35 -1.461337 4 C py + 6 1.245680 1 C s 97 -1.222317 11 C px + 8 1.048409 1 C py 16 -1.028666 2 C px + 61 -0.999112 7 C px 51 -0.987780 6 C s + 52 -0.973348 6 C px 53 0.932481 6 C py - Vector 69 Occ=0.000000D+00 E= 3.371789D-01 + Vector 69 Occ=0.000000D+00 E= 3.371788D-01 MO Center= 3.9D-01, 4.3D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.140117 7 C s 108 1.972926 12 C pz - 53 -1.501956 6 C py 8 -1.467766 1 C py - 51 1.386408 6 C s 78 -1.348075 9 O s - 6 -1.055565 1 C s 24 -1.009665 3 C s - 116 0.905451 13 O py 17 -0.812330 2 C py + 60 2.140118 7 C s 108 1.972921 12 C pz + 53 -1.501962 6 C py 8 -1.467769 1 C py + 51 1.386403 6 C s 78 -1.348072 9 O s + 6 -1.055567 1 C s 24 -1.009667 3 C s + 116 0.905451 13 O py 17 -0.812328 2 C py - Vector 70 Occ=0.000000D+00 E= 3.587317D-01 + Vector 70 Occ=0.000000D+00 E= 3.587316D-01 MO Center= -3.2D-01, -7.1D-01, -9.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.930966 6 C s 97 -1.932564 11 C px - 33 -1.682582 4 C s 52 -1.496124 6 C px - 17 -1.469824 2 C py 96 -1.429465 11 C s - 61 1.131965 7 C px 53 0.759700 6 C py - 60 0.751381 7 C s 98 0.702667 11 C py + 51 2.930967 6 C s 97 -1.932560 11 C px + 33 -1.682586 4 C s 52 -1.496123 6 C px + 17 -1.469828 2 C py 96 -1.429466 11 C s + 61 1.131967 7 C px 53 0.759696 6 C py + 60 0.751387 7 C s 98 0.702667 11 C py Vector 71 Occ=0.000000D+00 E= 3.925981D-01 MO Center= 1.4D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.269558 1 C s 60 -2.185971 7 C s - 51 2.035325 6 C s 25 1.994522 3 C px + 6 2.269556 1 C s 60 -2.185971 7 C s + 51 2.035327 6 C s 25 1.994522 3 C px 98 -1.370061 11 C py 69 -1.311765 8 O s - 35 1.265354 4 C py 52 1.222603 6 C px - 61 1.199549 7 C px 53 1.105957 6 C py + 35 1.265354 4 C py 52 1.222604 6 C px + 61 1.199550 7 C px 53 1.105956 6 C py Vector 72 Occ=0.000000D+00 E= 4.916378D-01 MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.414124 1 C s 53 2.276870 6 C py - 15 -2.261615 2 C s 24 -1.966181 3 C s - 33 1.953226 4 C s 8 1.702725 1 C py - 16 1.660586 2 C px 34 -1.631204 4 C px - 62 -1.606692 7 C py 26 -1.468949 3 C py + 6 2.414111 1 C s 53 2.276856 6 C py + 15 -2.261603 2 C s 24 -1.966173 3 C s + 33 1.953217 4 C s 8 1.702714 1 C py + 16 1.660577 2 C px 34 -1.631194 4 C px + 62 -1.606685 7 C py 26 -1.468942 3 C py Vector 73 Occ=0.000000D+00 E= 4.995467D-01 MO Center= 3.2D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.271309 6 C py 6 2.090126 1 C s - 15 -1.936520 2 C s 61 1.791303 7 C px - 8 1.750108 1 C py 24 -1.723542 3 C s - 34 -1.682399 4 C px 33 1.598235 4 C s - 16 1.564816 2 C px 26 -1.365345 3 C py + 53 2.271316 6 C py 6 2.090130 1 C s + 15 -1.936524 2 C s 61 1.791309 7 C px + 8 1.750112 1 C py 24 -1.723547 3 C s + 34 -1.682402 4 C px 33 1.598239 4 C s + 16 1.564819 2 C px 26 -1.365348 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125522D-01 + Vector 74 Occ=0.000000D+00 E= 5.125521D-01 MO Center= 2.4D-01, 1.7D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.489819 6 C px 6 -1.387676 1 C s - 33 -1.329468 4 C s 15 1.243527 2 C s - 60 -1.217769 7 C s 24 1.195983 3 C s - 7 -1.185899 1 C px 35 -1.126139 4 C py - 62 1.040837 7 C py 26 0.904164 3 C py + 52 -1.489814 6 C px 6 1.387683 1 C s + 33 1.329474 4 C s 15 -1.243534 2 C s + 60 1.217769 7 C s 24 -1.195990 3 C s + 7 1.185896 1 C px 35 1.126132 4 C py + 62 -1.040838 7 C py 26 -0.904169 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264241152 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -11385,31 +11394,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02721587 y = -0.02002823 z = 0.07856686 + x = -0.02721579 y = -0.02002854 z = 0.07856716 moments of inertia (a.u.) ------------------ - 2477.605261416008 53.126462829865 49.701361791166 - 53.126462829865 1599.332489937997 -45.326887935020 - 49.701361791166 -45.326887935020 3686.345090341028 + 2477.606592591438 53.125750151557 49.701033565230 + 53.125750151557 1599.332862288266 -45.326955732810 + 49.701033565230 -45.326955732810 3686.346465849606 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.658163 -0.326274 -0.326274 1.310711 - 1 0 1 0 0.245919 -0.278185 -0.278185 0.802288 - 1 0 0 1 -0.750329 -3.208645 -3.208645 5.666961 + 1 1 0 0 0.658161 -0.326279 -0.326279 1.310718 + 1 0 1 0 0.245917 -0.278172 -0.278172 0.802262 + 1 0 0 1 -0.750329 -3.208657 -3.208657 5.666985 - 2 2 0 0 -51.924034 -403.696019 -403.696019 755.468005 - 2 1 1 0 -6.648965 16.814667 16.814667 -40.278298 - 2 1 0 1 -0.169169 14.591667 14.591667 -29.352503 - 2 0 2 0 -44.843060 -661.596449 -661.596449 1278.349837 - 2 0 1 1 -2.992826 -6.734549 -6.734549 10.476272 - 2 0 0 2 -60.317372 -81.571144 -81.571144 102.824915 + 2 2 0 0 -51.924033 -403.696065 -403.696065 755.468097 + 2 1 1 0 -6.648971 16.814484 16.814484 -40.277939 + 2 1 0 1 -0.169169 14.591582 14.591582 -29.352333 + 2 0 2 0 -44.843046 -661.596768 -661.596768 1278.350491 + 2 0 1 1 -2.992831 -6.734562 -6.734562 10.476293 + 2 0 0 2 -60.317373 -81.571189 -81.571189 102.825006 Parallel integral file used 504 records with 0 large values @@ -11430,27 +11439,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33609792 -2.32001769 0.18460306 - 2 C 6.0000 1.97762390 -0.86243121 -0.35010663 - 3 C 6.0000 0.89591458 -2.96914120 0.15492366 - 4 C 6.0000 2.05926129 -2.23660256 -0.11453946 - 5 C 6.0000 0.45627788 3.47966997 -0.29701793 - 6 C 6.0000 -0.44342098 -0.93501559 -0.05239736 - 7 C 6.0000 0.74003151 -0.21921607 -0.32104149 - 8 O 8.0000 -2.82676948 -1.04754307 0.24793718 - 9 O 8.0000 0.51933528 1.86055408 1.53449178 - 10 O 8.0000 -1.91355215 0.97867785 -0.22961632 - 11 C 6.0000 -1.81227546 -0.37624593 0.00929517 - 12 C 6.0000 0.55801238 2.12880941 0.34018882 - 13 O 8.0000 0.73991227 1.15145954 -0.65468454 - 14 H 1.0000 -2.85571124 1.24337952 -0.14561638 - 15 H 1.0000 -1.24830793 -2.86657251 0.39110515 - 16 H 1.0000 2.86122277 -0.27408699 -0.56455583 - 17 H 1.0000 0.95001550 -4.03609749 0.33903543 - 18 H 1.0000 3.02472208 -2.73057787 -0.13852487 - 19 H 1.0000 -0.38885230 3.48995153 -0.99104037 - 20 H 1.0000 0.31624245 4.23638672 0.47553046 - 21 H 1.0000 1.36202364 3.69888846 -0.87088531 + 1 C 6.0000 -0.33609817 -2.32001794 0.18460428 + 2 C 6.0000 1.97762238 -0.86243034 -0.35010749 + 3 C 6.0000 0.89591473 -2.96914065 0.15492476 + 4 C 6.0000 2.05926056 -2.23660133 -0.11453962 + 5 C 6.0000 0.45628044 3.47967118 -0.29701703 + 6 C 6.0000 -0.44342215 -0.93501588 -0.05239709 + 7 C 6.0000 0.74003018 -0.21921613 -0.32104163 + 8 O 8.0000 -2.82677005 -1.04754716 0.24793816 + 9 O 8.0000 0.51934280 1.86055461 1.53449303 + 10 O 8.0000 -1.91355697 0.97867486 -0.22962110 + 11 C 6.0000 -1.81227776 -0.37624830 0.00929436 + 12 C 6.0000 0.55801556 2.12881020 0.34018993 + 13 O 8.0000 0.73991064 1.15146005 -0.65468401 + 14 H 1.0000 -2.85571624 1.24337586 -0.14562231 + 15 H 1.0000 -1.24830760 -2.86657377 0.39110701 + 16 H 1.0000 2.86122042 -0.27408591 -0.56455725 + 17 H 1.0000 0.95001699 -4.03609658 0.33903717 + 18 H 1.0000 3.02472143 -2.73057560 -0.13852537 + 19 H 1.0000 -0.38885226 3.48995474 -0.99103645 + 20 H 1.0000 0.31624885 4.23638768 0.47553232 + 21 H 1.0000 1.36202431 3.69888929 -0.87088742 Atomic Mass ----------- @@ -11460,13 +11469,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 777.7051652421 + Effective nuclear repulsion energy (a.u.) 777.7049468372 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.4073272579 0.8415201444 5.6758300811 + 1.4073202916 0.8414562332 5.6758281207 NWChem DFT Module @@ -11547,21 +11556,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 861.9 - Time prior to 1st pass: 861.9 + Time after variat. SCF: 808.4 + Time prior to 1st pass: 808.4 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.954D+06 #integrals = 2.201D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66297 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -11570,21 +11579,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955717392 -1.43D+03 6.15D-05 2.68D-05 880.4 - d= 0,ls=0.0,diis 2 -648.4955787931 -7.05D-06 1.70D-05 1.08D-06 886.9 - d= 0,ls=0.0,diis 3 -648.4955784285 3.65D-07 1.10D-05 5.33D-06 893.4 - d= 0,ls=0.0,diis 4 -648.4955789542 -5.26D-07 1.30D-06 1.48D-08 900.2 + d= 0,ls=0.0,diis 1 -648.4955717486 -1.43D+03 6.15D-05 2.67D-05 827.1 + d= 0,ls=0.0,diis 2 -648.4955787936 -7.05D-06 1.70D-05 1.08D-06 832.9 + d= 0,ls=0.0,diis 3 -648.4955784300 3.64D-07 1.10D-05 5.32D-06 838.7 + d= 0,ls=0.0,diis 4 -648.4955789545 -5.24D-07 1.30D-06 1.48D-08 844.4 - Total DFT energy = -648.495578954235 - One electron energy = -2426.749664200848 - Coulomb energy = 1086.670659442262 - Exchange-Corr. energy = -86.121739437723 - Nuclear repulsion energy = 777.705165242073 + Total DFT energy = -648.495578954477 + One electron energy = -2426.749227542015 + Coulomb energy = 1086.670441097066 + Exchange-Corr. energy = -86.121739346705 + Nuclear repulsion energy = 777.704946837176 - Numeric. integr. density = 93.999967949027 + Numeric. integr. density = 93.999967952234 - Total iterative time = 38.3s + Total iterative time = 36.1s @@ -11603,45 +11612,45 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 87 0.329341 10 O s 83 0.307136 10 O s 92 0.215722 11 C s 65 0.205258 8 O s - 69 0.188612 8 O s 114 0.179658 13 O s + 69 0.188613 8 O s 114 0.179657 13 O s Vector 15 Occ=2.000000D+00 E=-1.113615D+00 MO Center= 6.5D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.329285 13 O s 110 0.292947 13 O s - 74 0.220927 9 O s 78 0.215133 9 O s - 101 0.210143 12 C s 87 -0.159789 10 O s + 114 0.329284 13 O s 110 0.292947 13 O s + 74 0.220928 9 O s 78 0.215134 9 O s + 101 0.210144 12 C s 87 -0.159789 10 O s - Vector 16 Occ=2.000000D+00 E=-1.039492D+00 + Vector 16 Occ=2.000000D+00 E=-1.039491D+00 MO Center= 5.8D-01, 1.5D+00, 5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353451 13 O s 74 -0.349361 9 O s - 78 -0.345409 9 O s 110 0.280406 13 O s - 104 -0.218240 12 C pz 73 0.158153 9 O s + 114 -0.353452 13 O s 74 0.349360 9 O s + 78 0.345409 9 O s 110 -0.280407 13 O s + 104 0.218240 12 C pz 73 -0.158153 9 O s Vector 17 Occ=2.000000D+00 E=-1.030313D+00 MO Center= -2.3D+00, -2.2D-01, 4.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.376617 8 O s 65 0.350687 8 O s - 87 -0.351556 10 O s 83 -0.296947 10 O s - 94 -0.185771 11 C py 64 -0.160665 8 O s + 87 -0.351556 10 O s 83 -0.296948 10 O s + 94 -0.185771 11 C py 64 -0.160664 8 O s Vector 18 Occ=2.000000D+00 E=-8.822673D-01 MO Center= 6.7D-01, -1.4D+00, -8.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201844 6 C s 2 0.179770 1 C s - 56 0.172564 7 C s 11 0.169239 2 C s + 47 0.201843 6 C s 2 0.179770 1 C s + 56 0.172564 7 C s 11 0.169240 2 C s 20 0.166834 3 C s 29 0.167476 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920283D-01 + Vector 19 Occ=2.000000D+00 E=-7.920282D-01 MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.228278 4 C s 47 -0.225157 6 C s + 29 0.228279 4 C s 47 -0.225157 6 C s 20 0.165069 3 C s 33 0.163442 4 C s Vector 20 Occ=2.000000D+00 E=-7.858056D-01 @@ -11651,12 +11660,12 @@ aspirin 2 0.195251 1 C s 11 -0.189695 2 C s 38 0.183988 5 C s 42 0.164913 5 C s - Vector 21 Occ=2.000000D+00 E=-7.512119D-01 + Vector 21 Occ=2.000000D+00 E=-7.512120D-01 MO Center= 6.3D-01, 7.8D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.262198 5 C s 42 0.240626 5 C s - 20 -0.184861 3 C s 11 0.154655 2 C s + 38 0.262198 5 C s 42 0.240627 5 C s + 20 -0.184860 3 C s 11 0.154655 2 C s Vector 22 Occ=2.000000D+00 E=-6.834551D-01 MO Center= -2.3D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00 @@ -11664,7 +11673,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 92 0.209614 11 C s 29 0.192527 4 C s 96 0.172763 11 C s 84 0.169248 10 O px - 85 -0.166061 10 O py + 85 -0.166060 10 O py Vector 23 Occ=2.000000D+00 E=-6.472923D-01 MO Center= 5.4D-01, -1.7D-01, -1.7D-01, r^2= 6.8D+00 @@ -11672,85 +11681,85 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 112 0.258916 13 O py 20 -0.173719 3 C s - Vector 24 Occ=2.000000D+00 E=-6.134876D-01 + Vector 24 Occ=2.000000D+00 E=-6.134877D-01 MO Center= 9.2D-02, -7.2D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.217808 7 C px 85 -0.186115 10 O py - 48 -0.166786 6 C px 11 0.151570 2 C s + 48 -0.166785 6 C px 11 0.151570 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914197D-01 + Vector 25 Occ=2.000000D+00 E=-5.914198D-01 MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.197269 13 O py 58 -0.186073 7 C py - 85 -0.185425 10 O py 94 0.173203 11 C py - 48 0.155838 6 C px + 112 -0.197270 13 O py 58 0.186073 7 C py + 85 0.185424 10 O py 94 -0.173203 11 C py + 48 -0.155838 6 C px Vector 26 Occ=2.000000D+00 E=-5.324989D-01 MO Center= 1.3D-01, -1.1D+00, -8.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197725 11 C py 22 0.193648 3 C py - 85 -0.186277 10 O py 13 -0.185333 2 C py - 124 -0.160850 17 H s 6 0.152173 1 C s - 48 0.151429 6 C px + 94 -0.197725 11 C py 22 -0.193647 3 C py + 85 0.186277 10 O py 13 0.185333 2 C py + 124 0.160850 17 H s 6 -0.152173 1 C s + 48 -0.151429 6 C px - Vector 27 Occ=2.000000D+00 E=-5.097657D-01 + Vector 27 Occ=2.000000D+00 E=-5.097656D-01 MO Center= 2.7D-01, -7.5D-01, -2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212309 8 O s 30 0.195178 4 C px - 57 -0.192401 7 C px 111 -0.167446 13 O px + 69 0.212308 8 O s 30 0.195179 4 C px + 57 -0.192402 7 C px 111 -0.167445 13 O px 4 -0.165073 1 C py 12 0.159295 2 C px - Vector 28 Occ=2.000000D+00 E=-4.983647D-01 + Vector 28 Occ=2.000000D+00 E=-4.983648D-01 MO Center= 5.0D-01, 2.1D+00, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.289462 12 C py 41 0.218574 5 C pz 76 0.209670 9 O py 40 -0.197533 5 C py 105 0.171675 12 C s 78 -0.166567 9 O s - 101 0.166912 12 C s + 101 0.166911 12 C s - Vector 29 Occ=2.000000D+00 E=-4.862331D-01 + Vector 29 Occ=2.000000D+00 E=-4.862329D-01 MO Center= 4.7D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.204752 4 C px 51 0.162472 6 C s + 30 0.204751 4 C px 51 0.162471 6 C s 126 0.160278 18 H s 85 -0.158636 10 O py - 97 -0.157042 11 C px 31 -0.152164 4 C py + 97 -0.157042 11 C px 31 -0.152165 4 C py - Vector 30 Occ=2.000000D+00 E=-4.734415D-01 + Vector 30 Occ=2.000000D+00 E=-4.734414D-01 MO Center= 2.7D-01, 5.3D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.264182 9 O s 77 0.229438 9 O pz - 113 -0.211491 13 O pz 51 0.163843 6 C s + 78 0.264183 9 O s 77 0.229440 9 O pz + 113 -0.211492 13 O pz 51 0.163843 6 C s Vector 31 Occ=2.000000D+00 E=-4.708171D-01 MO Center= -8.7D-01, -4.6D-01, 9.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.248368 8 O s 84 0.221541 10 O px - 66 -0.200386 8 O px 87 0.189097 10 O s - 67 -0.183986 8 O py 31 -0.159734 4 C py - 65 0.152370 8 O s + 69 0.248371 8 O s 84 0.221543 10 O px + 66 -0.200387 8 O px 87 0.189099 10 O s + 67 -0.183989 8 O py 31 -0.159733 4 C py + 65 0.152372 8 O s Vector 32 Occ=2.000000D+00 E=-4.599566D-01 MO Center= -1.3D-01, 1.1D+00, 3.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.233334 5 C px 102 0.206641 12 C px - 69 0.162268 8 O s 75 0.162774 9 O px + 39 0.233335 5 C px 102 0.206642 12 C px + 69 0.162266 8 O s 75 0.162774 9 O px Vector 33 Occ=2.000000D+00 E=-4.538201D-01 MO Center= -1.2D+00, 1.2D-02, 2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.291154 11 C pz 86 0.270747 10 O pz - 68 0.252839 8 O pz 90 0.171938 10 O pz - 99 0.162369 11 C pz + 95 0.291155 11 C pz 86 0.270747 10 O pz + 68 0.252840 8 O pz 90 0.171939 10 O pz + 99 0.162370 11 C pz Vector 34 Occ=2.000000D+00 E=-4.504816D-01 MO Center= 5.7D-01, -8.6D-01, -2.8D-02, r^2= 6.4D+00 @@ -11758,125 +11767,125 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 4 0.233272 1 C py 12 0.223234 2 C px 13 0.192821 2 C py 122 0.191380 16 H s - 3 0.170297 1 C px 49 -0.170093 6 C py - 120 -0.168301 15 H s + 3 0.170296 1 C px 49 -0.170093 6 C py + 120 -0.168300 15 H s Vector 35 Occ=2.000000D+00 E=-4.179205D-01 MO Center= 4.5D-01, 2.7D+00, 5.9D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.329841 5 C pz 130 0.259537 20 H s + 41 0.329841 5 C pz 130 0.259538 20 H s 131 0.211351 20 H s 40 0.209302 5 C py Vector 36 Occ=2.000000D+00 E=-4.090966D-01 MO Center= 4.5D-01, 1.4D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.276189 9 O pz 104 -0.199709 12 C pz - 113 0.188934 13 O pz 22 0.183433 3 C py + 77 0.276188 9 O pz 104 -0.199709 12 C pz + 113 0.188935 13 O pz 22 0.183434 3 C py 81 0.154223 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.036320D-01 + Vector 37 Occ=2.000000D+00 E=-4.036319D-01 MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.280508 10 O px 66 0.274853 8 O px + 84 0.280509 10 O px 66 0.274853 8 O px 53 -0.180800 6 C py 87 0.177592 10 O s - 85 0.176304 10 O py 97 0.169653 11 C px + 85 0.176304 10 O py 97 0.169654 11 C px 70 0.166235 8 O px 93 -0.159334 11 C px - 51 -0.151894 6 C s 88 0.152331 10 O px + 51 -0.151894 6 C s 88 0.152332 10 O px Vector 38 Occ=2.000000D+00 E=-3.934788D-01 MO Center= 7.5D-01, 3.7D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.245462 13 O px 39 -0.233983 5 C px - 21 -0.223720 3 C px 30 0.205124 4 C px - 3 0.193134 1 C px + 111 -0.245462 13 O px 39 0.233985 5 C px + 21 0.223719 3 C px 30 -0.205123 4 C px + 3 -0.193133 1 C px - Vector 39 Occ=2.000000D+00 E=-3.826265D-01 + Vector 39 Occ=2.000000D+00 E=-3.826266D-01 MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.214176 4 C py 4 0.194450 1 C py - 22 -0.187132 3 C py 23 0.169965 3 C pz + 22 -0.187131 3 C py 23 0.169965 3 C pz 14 0.167126 2 C pz 13 -0.161933 2 C py 124 0.157512 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691226D-01 + Vector 40 Occ=2.000000D+00 E=-3.691227D-01 MO Center= 2.5D-01, 3.2D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.295981 9 O px 102 0.198788 12 C px - 79 0.187544 9 O px 57 -0.182571 7 C px - 30 -0.168747 4 C px 3 -0.163993 1 C px - 21 0.163474 3 C px 39 -0.156143 5 C px + 75 0.295980 9 O px 102 0.198787 12 C px + 79 0.187543 9 O px 57 -0.182571 7 C px + 30 -0.168748 4 C px 3 -0.163994 1 C px + 21 0.163476 3 C px 39 -0.156143 5 C px Vector 41 Occ=2.000000D+00 E=-3.641064D-01 MO Center= 6.5D-01, -5.7D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.277383 13 O pz 117 0.190954 13 O pz + 113 0.277384 13 O pz 117 0.190954 13 O pz 5 -0.183484 1 C pz 32 -0.183910 4 C pz - 112 -0.169766 13 O py 49 -0.154156 6 C py + 112 -0.169767 13 O py 49 -0.154156 6 C py 77 0.153961 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.250018D-01 + Vector 42 Occ=2.000000D+00 E=-3.250017D-01 MO Center= -1.8D+00, 1.1D-01, -4.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.444013 10 O pz 68 -0.379987 8 O pz - 90 0.348405 10 O pz 72 -0.268279 8 O pz - 111 0.173546 13 O px + 86 0.444015 10 O pz 68 -0.379988 8 O pz + 90 0.348406 10 O pz 72 -0.268279 8 O pz + 111 0.173541 13 O px Vector 43 Occ=2.000000D+00 E=-3.120388D-01 MO Center= 4.2D-01, 8.7D-01, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.457418 13 O px 75 -0.348049 9 O px - 115 0.339093 13 O px 79 -0.248206 9 O px - 86 -0.181005 10 O pz + 111 0.457420 13 O px 75 -0.348049 9 O px + 115 0.339094 13 O px 79 -0.248207 9 O px + 86 -0.181001 10 O pz Vector 44 Occ=2.000000D+00 E=-2.884113D-01 MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.444607 8 O py 71 0.293662 8 O py - 66 -0.284715 8 O px 76 -0.253982 9 O py + 67 0.444605 8 O py 71 0.293661 8 O py + 66 -0.284715 8 O px 76 -0.253984 9 O py 51 0.251456 6 C s 85 0.211591 10 O py - 98 0.204976 11 C py 89 0.203002 10 O py - 52 -0.177658 6 C px 70 -0.176115 8 O px + 98 0.204975 11 C py 89 0.203002 10 O py + 52 -0.177657 6 C px 70 -0.176115 8 O px - Vector 45 Occ=2.000000D+00 E=-2.845508D-01 + Vector 45 Occ=2.000000D+00 E=-2.845509D-01 MO Center= -5.9D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.494582 9 O py 80 0.320675 9 O py - 67 0.224249 8 O py 42 -0.205590 5 C s - 114 0.192549 13 O s 107 0.157520 12 C py - 71 0.151140 8 O py + 76 0.494581 9 O py 80 0.320674 9 O py + 67 0.224251 8 O py 42 -0.205589 5 C s + 114 0.192549 13 O s 107 0.157519 12 C py + 71 0.151141 8 O py Vector 46 Occ=2.000000D+00 E=-2.737431D-01 MO Center= 4.0D-01, -1.5D+00, -4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318613 6 C pz 32 -0.291330 4 C pz - 14 -0.244113 2 C pz 5 0.234839 1 C pz - 54 0.234429 6 C pz 68 -0.220536 8 O pz - 36 -0.207025 4 C pz 18 -0.170482 2 C pz - 72 -0.161854 8 O pz 9 0.152793 1 C pz + 50 -0.318613 6 C pz 32 0.291329 4 C pz + 14 0.244113 2 C pz 5 -0.234840 1 C pz + 54 -0.234429 6 C pz 68 0.220536 8 O pz + 36 0.207025 4 C pz 18 0.170483 2 C pz + 72 0.161854 8 O pz 9 -0.152794 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.613634D-01 + Vector 47 Occ=2.000000D+00 E=-2.613635D-01 MO Center= 7.4D-01, -9.1D-01, -2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.293308 3 C pz 59 -0.288163 7 C pz - 113 0.244958 13 O pz 14 -0.219453 2 C pz + 113 0.244958 13 O pz 14 -0.219452 2 C pz 27 0.212274 3 C pz 117 0.200699 13 O pz 5 0.195146 1 C pz 63 -0.174383 7 C pz 18 -0.166602 2 C pz 76 0.158599 9 O py - Vector 48 Occ=0.000000D+00 E=-6.433691D-02 + Vector 48 Occ=0.000000D+00 E=-6.433690D-02 MO Center= -4.2D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -11886,269 +11895,269 @@ aspirin 9 -0.250894 1 C pz 99 0.247551 11 C pz 59 -0.230404 7 C pz 63 -0.226458 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.900237D-02 + Vector 49 Occ=0.000000D+00 E=-1.900231D-02 MO Center= 8.0D-01, -8.2D-01, 4.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.387560 2 C pz 9 0.381226 1 C pz + 18 0.387559 2 C pz 9 0.381225 1 C pz 27 -0.353343 3 C pz 63 -0.320174 7 C pz - 59 -0.299815 7 C pz 14 0.293399 2 C pz + 59 -0.299815 7 C pz 14 0.293398 2 C pz 5 0.288918 1 C pz 23 -0.264920 3 C pz - 102 0.254514 12 C px 106 0.227388 12 C px + 102 0.254515 12 C px 106 0.227388 12 C px - Vector 50 Occ=0.000000D+00 E=-6.206881D-03 + Vector 50 Occ=0.000000D+00 E=-6.207025D-03 MO Center= 5.8D-01, 1.4D+00, 3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.503925 12 C px 106 0.422787 12 C px 79 -0.356822 9 O px 75 -0.352631 9 O px - 129 0.320872 19 H s 133 -0.303398 21 H s + 129 0.320871 19 H s 133 -0.303398 21 H s 15 0.218369 2 C s 27 0.206923 3 C pz - 61 -0.205604 7 C px 63 0.205385 7 C pz + 61 -0.205604 7 C px 63 0.205386 7 C pz - Vector 51 Occ=0.000000D+00 E= 3.926569D-02 + Vector 51 Occ=0.000000D+00 E= 3.926568D-02 MO Center= -2.7D-01, -1.2D+00, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.453520 4 C pz 95 -0.448567 11 C pz + 36 0.453519 4 C pz 95 -0.448567 11 C pz 99 -0.431691 11 C pz 27 -0.331128 3 C pz - 54 0.315364 6 C pz 18 -0.309350 2 C pz + 54 0.315365 6 C pz 18 -0.309350 2 C pz 32 0.291298 4 C pz 72 0.276793 8 O pz 50 0.259225 6 C pz 68 0.254518 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.919466D-02 + Vector 52 Occ=0.000000D+00 E= 5.919464D-02 MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327455 14 H s 87 -0.826205 10 O s - 96 0.507017 11 C s 88 0.440548 10 O px - 52 0.437745 6 C px 60 -0.379840 7 C s - 42 -0.351050 5 C s 129 0.344518 19 H s + 119 1.327455 14 H s 87 -0.826206 10 O s + 96 0.507018 11 C s 88 0.440548 10 O px + 52 0.437744 6 C px 60 -0.379840 7 C s + 42 -0.351048 5 C s 129 0.344517 19 H s 51 -0.276111 6 C s 84 0.274834 10 O px - Vector 53 Occ=0.000000D+00 E= 8.458540D-02 + Vector 53 Occ=0.000000D+00 E= 8.458541D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.964139 18 H s 123 0.828649 16 H s - 33 -0.799544 4 C s 125 0.735613 17 H s - 24 -0.662761 3 C s 42 0.544874 5 C s + 127 0.964137 18 H s 123 0.828649 16 H s + 33 -0.799543 4 C s 125 0.735611 17 H s + 24 -0.662761 3 C s 42 0.544877 5 C s 121 0.497974 15 H s 15 -0.486621 2 C s - 114 0.456923 13 O s 6 -0.440417 1 C s + 114 0.456925 13 O s 6 -0.440417 1 C s - Vector 54 Occ=0.000000D+00 E= 1.105741D-01 + Vector 54 Occ=0.000000D+00 E= 1.105740D-01 MO Center= 6.3D-01, 2.8D+00, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.126809 5 C s 133 -1.148312 21 H s - 131 -0.971039 20 H s 129 -0.823368 19 H s - 105 -0.646919 12 C s 114 0.449502 13 O s - 123 -0.411757 16 H s 125 -0.389079 17 H s - 119 0.346767 14 H s 127 -0.308869 18 H s + 42 2.126809 5 C s 133 -1.148311 21 H s + 131 -0.971037 20 H s 129 -0.823369 19 H s + 105 -0.646922 12 C s 114 0.449502 13 O s + 123 -0.411759 16 H s 125 -0.389081 17 H s + 119 0.346766 14 H s 127 -0.308871 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282932D-01 + Vector 55 Occ=0.000000D+00 E= 1.282931D-01 MO Center= 7.7D-01, 1.7D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.048233 17 H s 133 -0.775710 21 H s - 129 -0.739283 19 H s 24 -0.733272 3 C s - 45 -0.706744 5 C pz 114 -0.578680 13 O s - 131 0.576791 20 H s 26 0.502806 3 C py - 127 0.469436 18 H s 42 0.464379 5 C s + 125 1.048234 17 H s 133 -0.775710 21 H s + 129 -0.739284 19 H s 24 -0.733272 3 C s + 45 -0.706743 5 C pz 114 -0.578680 13 O s + 131 0.576788 20 H s 26 0.502806 3 C py + 127 0.469439 18 H s 42 0.464382 5 C s Vector 56 Occ=0.000000D+00 E= 1.407031D-01 MO Center= 1.0D+00, -1.2D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.255045 16 H s 24 0.992651 3 C s - 121 -0.955050 15 H s 15 -0.910003 2 C s - 125 -0.828947 17 H s 33 -0.659389 4 C s - 127 0.634153 18 H s 6 0.605271 1 C s - 7 -0.584540 1 C px 129 -0.563600 19 H s + 123 1.255046 16 H s 24 0.992650 3 C s + 121 -0.955051 15 H s 15 -0.910002 2 C s + 125 -0.828947 17 H s 33 -0.659390 4 C s + 127 0.634154 18 H s 6 0.605272 1 C s + 7 -0.584540 1 C px 129 -0.563599 19 H s - Vector 57 Occ=0.000000D+00 E= 1.500683D-01 + Vector 57 Occ=0.000000D+00 E= 1.500684D-01 MO Center= 4.5D-01, -9.2D-01, -4.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.737776 12 C s 54 0.527402 6 C pz - 127 -0.498690 18 H s 9 -0.484150 1 C pz - 33 0.485303 4 C s 131 -0.485828 20 H s - 27 0.432592 3 C pz 44 0.416983 5 C py - 36 -0.399298 4 C pz 18 0.376770 2 C pz + 105 0.737781 12 C s 54 0.527401 6 C pz + 127 -0.498686 18 H s 9 -0.484150 1 C pz + 33 0.485302 4 C s 131 -0.485845 20 H s + 27 0.432591 3 C pz 44 0.416992 5 C py + 36 -0.399297 4 C pz 18 0.376769 2 C pz Vector 58 Occ=0.000000D+00 E= 1.595472D-01 MO Center= 6.1D-01, 1.5D+00, 8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.404840 20 H s 6 -0.747171 1 C s - 133 -0.740613 21 H s 127 -0.716624 18 H s - 44 -0.688188 5 C py 121 0.687419 15 H s - 45 -0.640168 5 C pz 96 0.616227 11 C s - 15 -0.534640 2 C s 105 -0.497029 12 C s + 131 1.404842 20 H s 6 -0.747166 1 C s + 133 -0.740608 21 H s 127 -0.716618 18 H s + 44 -0.688189 5 C py 121 0.687420 15 H s + 45 -0.640171 5 C pz 96 0.616228 11 C s + 15 -0.534638 2 C s 105 -0.497027 12 C s - Vector 59 Occ=0.000000D+00 E= 1.668757D-01 + Vector 59 Occ=0.000000D+00 E= 1.668758D-01 MO Center= 1.7D+00, -8.2D-02, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.406129 18 H s 123 -1.076790 16 H s - 129 0.983263 19 H s 16 0.949194 2 C px - 34 -0.922273 4 C px 33 -0.882219 4 C s - 43 0.802969 5 C px 6 0.793016 1 C s - 125 -0.723440 17 H s 133 -0.712470 21 H s + 127 1.406126 18 H s 123 -1.076782 16 H s + 129 0.983278 19 H s 16 0.949189 2 C px + 34 -0.922270 4 C px 33 -0.882218 4 C s + 43 0.802979 5 C px 6 0.793016 1 C s + 125 -0.723431 17 H s 133 -0.712481 21 H s Vector 60 Occ=0.000000D+00 E= 1.728170D-01 MO Center= 8.6D-01, 1.9D+00, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.209599 19 H s 133 -1.088509 21 H s - 43 0.982645 5 C px 123 0.908747 16 H s - 127 -0.670794 18 H s 16 -0.649463 2 C px - 105 0.558409 12 C s 125 0.552103 17 H s - 44 0.530106 5 C py 62 0.522485 7 C py + 129 1.209585 19 H s 133 -1.088508 21 H s + 43 0.982640 5 C px 123 0.908763 16 H s + 127 -0.670812 18 H s 16 -0.649474 2 C px + 105 0.558414 12 C s 125 0.552103 17 H s + 44 0.530103 5 C py 62 0.522489 7 C py - Vector 61 Occ=0.000000D+00 E= 1.834525D-01 + Vector 61 Occ=0.000000D+00 E= 1.834526D-01 MO Center= -4.4D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.468551 15 H s 125 -1.143779 17 H s - 15 -1.057394 2 C s 60 1.002728 7 C s - 105 0.955550 12 C s 24 0.915477 3 C s - 8 0.802130 1 C py 26 -0.786209 3 C py - 7 0.706980 1 C px 35 0.673806 4 C py + 121 1.468551 15 H s 125 -1.143785 17 H s + 15 -1.057391 2 C s 60 1.002730 7 C s + 105 0.955547 12 C s 24 0.915477 3 C s + 8 0.802131 1 C py 26 -0.786214 3 C py + 7 0.706982 1 C px 35 0.673806 4 C py - Vector 62 Occ=0.000000D+00 E= 2.151119D-01 - MO Center= -1.1D+00, -1.3D-01, -6.3D-04, r^2= 6.2D+00 + Vector 62 Occ=0.000000D+00 E= 2.151118D-01 + MO Center= -1.1D+00, -1.3D-01, -6.4D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.072910 11 C s 6 1.210327 1 C s - 105 0.989818 12 C s 52 0.860534 6 C px - 33 -0.806847 4 C s 121 -0.762161 15 H s - 51 -0.642883 6 C s 89 0.612265 10 O py - 87 -0.560965 10 O s 25 0.508175 3 C px + 96 2.072909 11 C s 6 1.210328 1 C s + 105 0.989817 12 C s 52 0.860534 6 C px + 33 -0.806848 4 C s 121 -0.762164 15 H s + 51 -0.642887 6 C s 89 0.612264 10 O py + 87 -0.560963 10 O s 25 0.508175 3 C px - Vector 63 Occ=0.000000D+00 E= 2.288070D-01 + Vector 63 Occ=0.000000D+00 E= 2.288068D-01 MO Center= 1.6D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.041738 12 C s 42 -1.320167 5 C s - 44 1.035260 5 C py 96 -0.866703 11 C s - 24 -0.848230 3 C s 45 -0.754130 5 C pz - 107 0.721849 12 C py 15 0.587054 2 C s - 60 -0.587587 7 C s 116 -0.519735 13 O py + 105 2.041734 12 C s 42 -1.320164 5 C s + 44 1.035258 5 C py 96 -0.866703 11 C s + 24 -0.848227 3 C s 45 -0.754133 5 C pz + 107 0.721850 12 C py 15 0.587053 2 C s + 60 -0.587581 7 C s 116 -0.519734 13 O py Vector 64 Occ=0.000000D+00 E= 2.402239D-01 MO Center= 1.2D-01, -7.6D-01, -8.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.169474 7 C s 33 -1.049892 4 C s - 51 -0.998839 6 C s 16 0.985367 2 C px - 26 0.954856 3 C py 125 0.837126 17 H s - 62 -0.709336 7 C py 17 -0.685105 2 C py - 98 -0.680791 11 C py 69 -0.606786 8 O s + 60 2.169477 7 C s 33 -1.049888 4 C s + 51 -0.998840 6 C s 16 0.985366 2 C px + 26 0.954854 3 C py 125 0.837125 17 H s + 62 -0.709333 7 C py 17 -0.685105 2 C py + 98 -0.680791 11 C py 69 -0.606787 8 O s Vector 65 Occ=0.000000D+00 E= 2.691229D-01 MO Center= 4.2D-01, 1.2D+00, 6.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.545889 12 C py 42 -1.426832 5 C s - 44 0.998363 5 C py 6 0.748760 1 C s - 53 0.740855 6 C py 78 0.709667 9 O s - 24 0.693457 3 C s 8 0.657505 1 C py - 45 -0.619349 5 C pz 123 0.609059 16 H s + 107 -1.545890 12 C py 42 1.426830 5 C s + 44 -0.998361 5 C py 6 -0.748755 1 C s + 53 -0.740855 6 C py 78 -0.709670 9 O s + 24 -0.693456 3 C s 8 -0.657504 1 C py + 45 0.619348 5 C pz 123 -0.609060 16 H s Vector 66 Occ=0.000000D+00 E= 2.805536D-01 MO Center= 2.3D-02, -1.2D+00, 4.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.981424 4 C s 6 -1.469436 1 C s - 25 -1.399577 3 C px 96 1.117941 11 C s - 17 1.009506 2 C py 34 -0.973912 4 C px + 33 1.981427 4 C s 6 -1.469438 1 C s + 25 -1.399578 3 C px 96 1.117938 11 C s + 17 1.009508 2 C py 34 -0.973917 4 C px 69 -0.878718 8 O s 97 -0.852361 11 C px - 51 0.801242 6 C s 7 -0.636637 1 C px + 51 0.801249 6 C s 7 -0.636635 1 C px - Vector 67 Occ=0.000000D+00 E= 3.123984D-01 + Vector 67 Occ=0.000000D+00 E= 3.123983D-01 MO Center= 6.9D-01, -5.4D-01, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.384964 3 C s 108 1.441638 12 C pz - 7 -1.332000 1 C px 78 -1.265817 9 O s - 53 1.073869 6 C py 26 1.043767 3 C py - 8 1.035112 1 C py 35 1.024350 4 C py - 34 0.918145 4 C px 17 0.867257 2 C py + 24 2.384938 3 C s 108 1.441664 12 C pz + 7 -1.331981 1 C px 78 -1.265837 9 O s + 53 1.073882 6 C py 26 1.043756 3 C py + 8 1.035130 1 C py 35 1.024316 4 C py + 34 0.918143 4 C px 17 0.867240 2 C py - Vector 68 Occ=0.000000D+00 E= 3.169129D-01 + Vector 68 Occ=0.000000D+00 E= 3.169130D-01 MO Center= 6.1D-01, -1.1D+00, -3.8D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.444866 2 C s 35 -1.467506 4 C py - 6 1.241132 1 C s 97 -1.219261 11 C px - 8 1.037695 1 C py 16 -1.028742 2 C px - 61 -1.001040 7 C px 51 -0.981262 6 C s - 52 -0.972161 6 C px 24 -0.941301 3 C s + 15 2.444886 2 C s 35 -1.467532 4 C py + 6 1.241127 1 C s 97 -1.219251 11 C px + 8 1.037661 1 C py 16 -1.028736 2 C px + 61 -1.001045 7 C px 51 -0.981242 6 C s + 52 -0.972167 6 C px 24 -0.941365 3 C s Vector 69 Occ=0.000000D+00 E= 3.372295D-01 MO Center= 3.9D-01, 4.2D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.145298 7 C s 108 1.968838 12 C pz - 53 -1.503707 6 C py 8 -1.470820 1 C py - 51 1.393072 6 C s 78 -1.344824 9 O s - 6 -1.059396 1 C s 24 -1.008876 3 C s - 116 0.905835 13 O py 17 -0.818324 2 C py + 60 2.145301 7 C s 108 1.968827 12 C pz + 53 -1.503720 6 C py 8 -1.470828 1 C py + 51 1.393064 6 C s 78 -1.344815 9 O s + 6 -1.059401 1 C s 24 -1.008881 3 C s + 116 0.905836 13 O py 17 -0.818318 2 C py - Vector 70 Occ=0.000000D+00 E= 3.587576D-01 + Vector 70 Occ=0.000000D+00 E= 3.587574D-01 MO Center= -3.2D-01, -7.1D-01, -9.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.928786 6 C s 97 -1.937977 11 C px - 33 -1.681193 4 C s 52 -1.495645 6 C px - 17 -1.468937 2 C py 96 -1.426123 11 C s - 61 1.131325 7 C px 53 0.765240 6 C py - 60 0.746803 7 C s 98 0.699091 11 C py + 51 2.928794 6 C s 97 -1.937973 11 C px + 33 -1.681198 4 C s 52 -1.495641 6 C px + 17 -1.468942 2 C py 96 -1.426119 11 C s + 61 1.131330 7 C px 53 0.765228 6 C py + 60 0.746815 7 C s 98 0.699088 11 C py Vector 71 Occ=0.000000D+00 E= 3.926709D-01 MO Center= 1.4D-01, -1.1D+00, -3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.268297 1 C s 60 -2.184020 7 C s - 51 2.034139 6 C s 25 1.994442 3 C px - 98 -1.369485 11 C py 69 -1.310883 8 O s - 35 1.266018 4 C py 52 1.225181 6 C px - 61 1.200330 7 C px 53 1.102179 6 C py + 6 2.268294 1 C s 60 -2.184022 7 C s + 51 2.034135 6 C s 25 1.994443 3 C px + 98 -1.369489 11 C py 69 -1.310882 8 O s + 35 1.266020 4 C py 52 1.225186 6 C px + 61 1.200330 7 C px 53 1.102176 6 C py - Vector 72 Occ=0.000000D+00 E= 4.916060D-01 + Vector 72 Occ=0.000000D+00 E= 4.916062D-01 MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.417250 1 C s 53 2.279391 6 C py - 15 -2.266548 2 C s 24 -1.971825 3 C s - 33 1.958611 4 C s 8 1.703142 1 C py - 16 1.663822 2 C px 34 -1.634984 4 C px - 62 -1.612892 7 C py 26 -1.472078 3 C py + 6 2.417234 1 C s 53 2.279370 6 C py + 15 -2.266537 2 C s 24 -1.971814 3 C s + 33 1.958599 4 C s 8 1.703126 1 C py + 16 1.663812 2 C px 34 -1.634970 4 C px + 62 -1.612885 7 C py 26 -1.472069 3 C py - Vector 73 Occ=0.000000D+00 E= 4.995275D-01 + Vector 73 Occ=0.000000D+00 E= 4.995274D-01 MO Center= 3.3D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.260621 6 C py 6 2.087610 1 C s - 15 -1.936521 2 C s 61 1.776565 7 C px - 8 1.741562 1 C py 24 -1.724908 3 C s - 34 -1.679505 4 C px 33 1.600846 4 C s - 16 1.560541 2 C px 26 -1.364552 3 C py + 53 2.260627 6 C py 6 2.087604 1 C s + 15 -1.936520 2 C s 61 1.776581 7 C px + 8 1.741565 1 C py 24 -1.724905 3 C s + 34 -1.679503 4 C px 33 1.600839 4 C s + 16 1.560544 2 C px 26 -1.364548 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125651D-01 + Vector 74 Occ=0.000000D+00 E= 5.125646D-01 MO Center= 2.4D-01, 1.6D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.499042 6 C px 6 -1.384685 1 C s - 33 -1.330777 4 C s 15 1.240655 2 C s - 60 -1.224197 7 C s 24 1.196688 3 C s - 7 -1.190051 1 C px 35 -1.130875 4 C py - 62 1.044436 7 C py 26 0.904156 3 C py + 52 -1.499016 6 C px 6 1.384707 1 C s + 33 1.330792 4 C s 15 -1.240676 2 C s + 60 1.224193 7 C s 24 -1.196703 3 C s + 7 1.190032 1 C px 35 1.130846 4 C py + 62 -1.044436 7 C py 26 -0.904170 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264241152 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264241152 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -12161,13 +12170,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02605865 y = -0.01956476 z = 0.07867439 + x = -0.02605873 y = -0.01956552 z = 0.07867438 moments of inertia (a.u.) ------------------ - 2477.949901394714 54.304754219001 49.548726210022 - 54.304754219001 1599.056836005950 -45.700028070942 - 49.548726210022 -45.700028070942 3686.401805731472 + 2477.950919015347 54.301789874788 49.547389109520 + 54.301789874788 1599.059072058386 -45.699862608704 + 49.547389109520 -45.699862608704 3686.404219896077 Multipole analysis of the density --------------------------------- @@ -12176,16 +12185,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.656258 -0.375535 -0.375535 1.407327 - 1 0 1 0 0.245081 -0.298219 -0.298219 0.841520 - 1 0 0 1 -0.749751 -3.212790 -3.212790 5.675830 + 1 1 0 0 0.656255 -0.375533 -0.375533 1.407320 + 1 0 1 0 0.245082 -0.298187 -0.298187 0.841456 + 1 0 0 1 -0.749753 -3.212790 -3.212790 5.675828 - 2 2 0 0 -51.932353 -403.616558 -403.616558 755.300763 - 2 1 1 0 -6.658884 17.145862 17.145862 -40.950608 - 2 1 0 1 -0.173004 14.549624 14.549624 -29.272253 - 2 0 2 0 -44.838972 -661.682856 -661.682856 1278.526741 - 2 0 1 1 -2.995030 -6.834591 -6.834591 10.674152 - 2 0 0 2 -60.316698 -81.573230 -81.573230 102.829762 + 2 2 0 0 -51.932331 -403.617019 -403.617019 755.301706 + 2 1 1 0 -6.658889 17.145080 17.145080 -40.949049 + 2 1 0 1 -0.173012 14.549276 14.549276 -29.271563 + 2 0 2 0 -44.838976 -661.683022 -661.683022 1278.527068 + 2 0 1 1 -2.995033 -6.834541 -6.834541 10.674049 + 2 0 0 2 -60.316702 -81.573340 -81.573340 102.829979 Parallel integral file used 504 records with 0 large values @@ -12209,39 +12218,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.635133 -4.384198 0.348849 -0.000454 0.000706 -0.000076 - 2 C 3.737167 -1.629759 -0.661606 -0.000135 0.000954 0.000228 - 3 C 1.693033 -5.610863 0.292763 -0.000001 -0.000416 0.000118 - 4 C 3.891440 -4.226566 -0.216448 0.000257 -0.000055 -0.000097 - 5 C 0.862240 6.575623 -0.561283 0.000292 -0.000391 -0.000928 - 6 C -0.837944 -1.766923 -0.099017 0.000447 -0.000006 -0.000739 - 7 C 1.398457 -0.414258 -0.606680 0.000335 -0.001129 0.000533 - 8 O -5.341820 -1.979569 0.468533 0.000022 -0.000064 -0.000186 - 9 O 0.981401 3.515937 2.899769 0.000221 0.000153 -0.000332 - 10 O -3.616089 1.849433 -0.433912 0.000261 -0.000292 -0.000041 - 11 C -3.424704 -0.711002 0.017565 -0.000363 0.000253 0.000738 - 12 C 1.054491 4.022866 0.642864 -0.000126 0.000024 0.000705 - 13 O 1.398231 2.175943 -1.237174 -0.000560 0.000250 -0.000734 - 14 H -5.396512 2.349647 -0.275175 -0.000239 0.000199 0.000046 - 15 H -2.358960 -5.417037 0.739082 0.000220 -0.000165 -0.000047 - 16 H 5.406927 -0.517949 -1.066856 -0.000017 -0.000182 0.000073 - 17 H 1.795269 -7.627118 0.640684 -0.000039 0.000057 -0.000066 - 18 H 5.715896 -5.160044 -0.261774 -0.000042 -0.000030 0.000046 - 19 H -0.734824 6.595052 -1.872795 0.000044 0.000038 0.000184 - 20 H 0.597612 8.005610 0.898622 -0.000174 0.000021 0.000247 - 21 H 2.573851 6.989886 -1.645735 0.000051 0.000074 0.000326 + 1 C -0.635133 -4.384198 0.348852 -0.000454 0.000706 -0.000076 + 2 C 3.737164 -1.629757 -0.661607 -0.000135 0.000955 0.000228 + 3 C 1.693033 -5.610862 0.292765 -0.000001 -0.000416 0.000119 + 4 C 3.891438 -4.226564 -0.216448 0.000257 -0.000055 -0.000097 + 5 C 0.862245 6.575625 -0.561281 0.000292 -0.000391 -0.000928 + 6 C -0.837946 -1.766924 -0.099016 0.000447 -0.000005 -0.000739 + 7 C 1.398454 -0.414258 -0.606681 0.000336 -0.001129 0.000533 + 8 O -5.341821 -1.979577 0.468535 0.000022 -0.000064 -0.000186 + 9 O 0.981416 3.515938 2.899771 0.000221 0.000153 -0.000332 + 10 O -3.616098 1.849427 -0.433921 0.000261 -0.000292 -0.000041 + 11 C -3.424708 -0.711006 0.017564 -0.000363 0.000252 0.000738 + 12 C 1.054497 4.022868 0.642866 -0.000126 0.000024 0.000705 + 13 O 1.398228 2.175944 -1.237173 -0.000560 0.000251 -0.000733 + 14 H -5.396521 2.349640 -0.275186 -0.000239 0.000199 0.000046 + 15 H -2.358959 -5.417039 0.739085 0.000220 -0.000165 -0.000047 + 16 H 5.406923 -0.517947 -1.066859 -0.000017 -0.000182 0.000073 + 17 H 1.795272 -7.627117 0.640687 -0.000039 0.000057 -0.000066 + 18 H 5.715895 -5.160040 -0.261775 -0.000042 -0.000030 0.000046 + 19 H -0.734824 6.595058 -1.872787 0.000044 0.000038 0.000184 + 20 H 0.597624 8.005612 0.898626 -0.000174 0.000021 0.000247 + 21 H 2.573853 6.989887 -1.645739 0.000051 0.000074 0.000326 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.51 | + | CPU | 0.07 | 15.89 | ---------------------------------------- - | WALL | 0.07 | 17.51 | + | WALL | 0.07 | 15.90 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -648.49557895 -3.1D-05 0.00037 0.00012 0.00951 0.02551 944.1 +@ 7 -648.49557895 -3.1D-05 0.00036 0.00012 0.00950 0.02547 950.6 ok ok @@ -12266,85 +12275,85 @@ rate(mb/s): 0.00e+00 0.00e+00 11 Stretch 5 19 1.09363 -0.00015 12 Stretch 5 20 1.09044 0.00021 13 Stretch 5 21 1.09442 -0.00011 - 14 Stretch 6 7 1.40893 -0.00017 + 14 Stretch 6 7 1.40894 -0.00017 15 Stretch 6 11 1.47979 0.00035 16 Stretch 7 13 1.41070 0.00029 17 Stretch 8 11 1.23967 -0.00002 - 18 Stretch 9 12 1.22467 -0.00037 + 18 Stretch 9 12 1.22467 -0.00036 19 Stretch 10 11 1.37955 -0.00010 20 Stretch 10 14 0.98224 0.00029 21 Stretch 12 13 1.40644 0.00005 - 22 Bend 1 3 4 119.66455 -0.00012 - 23 Bend 1 3 17 119.94678 0.00005 - 24 Bend 1 6 7 117.86612 0.00003 - 25 Bend 1 6 11 115.75636 -0.00009 - 26 Bend 2 4 3 119.89411 -0.00014 - 27 Bend 2 4 18 119.75945 0.00010 - 28 Bend 2 7 6 120.98949 0.00031 - 29 Bend 2 7 13 116.30385 -0.00014 + 22 Bend 1 3 4 119.66454 -0.00012 + 23 Bend 1 3 17 119.94681 0.00005 + 24 Bend 1 6 7 117.86610 0.00003 + 25 Bend 1 6 11 115.75632 -0.00009 + 26 Bend 2 4 3 119.89413 -0.00014 + 27 Bend 2 4 18 119.75942 0.00010 + 28 Bend 2 7 6 120.98951 0.00031 + 29 Bend 2 7 13 116.30383 -0.00014 30 Bend 3 1 6 121.45304 0.00002 - 31 Bend 3 1 15 120.91480 -0.00014 - 32 Bend 3 4 18 120.34621 0.00004 - 33 Bend 4 2 7 120.13246 -0.00009 + 31 Bend 3 1 15 120.91477 -0.00014 + 32 Bend 3 4 18 120.34622 0.00004 + 33 Bend 4 2 7 120.13245 -0.00009 34 Bend 4 2 16 121.34814 -0.00003 - 35 Bend 4 3 17 120.38865 0.00008 - 36 Bend 5 12 9 127.63201 0.00002 - 37 Bend 5 12 13 109.55738 -0.00012 - 38 Bend 6 1 15 117.63215 0.00013 + 35 Bend 4 3 17 120.38863 0.00008 + 36 Bend 5 12 9 127.63204 0.00002 + 37 Bend 5 12 13 109.55737 -0.00012 + 38 Bend 6 1 15 117.63218 0.00013 39 Bend 6 7 13 122.59205 -0.00017 - 40 Bend 6 11 8 124.09421 0.00000 + 40 Bend 6 11 8 124.09417 0.00000 41 Bend 6 11 10 115.56588 -0.00007 42 Bend 7 2 16 118.51813 0.00012 - 43 Bend 7 6 11 126.37750 0.00006 - 44 Bend 7 13 12 120.52450 -0.00005 - 45 Bend 8 11 10 120.33838 0.00007 - 46 Bend 9 12 13 122.79939 0.00009 - 47 Bend 11 10 14 108.68022 0.00012 - 48 Bend 12 5 19 109.33617 0.00004 - 49 Bend 12 5 20 109.47264 -0.00016 - 50 Bend 12 5 21 110.34602 0.00002 - 51 Bend 19 5 20 110.11082 -0.00001 + 43 Bend 7 6 11 126.37757 0.00006 + 44 Bend 7 13 12 120.52454 -0.00005 + 45 Bend 8 11 10 120.33841 0.00007 + 46 Bend 9 12 13 122.79937 0.00009 + 47 Bend 11 10 14 108.68027 0.00012 + 48 Bend 12 5 19 109.33623 0.00004 + 49 Bend 12 5 20 109.47260 -0.00016 + 50 Bend 12 5 21 110.34606 0.00002 + 51 Bend 19 5 20 110.11081 -0.00001 52 Bend 19 5 21 107.75273 0.00009 - 53 Bend 20 5 21 109.80207 0.00002 - 54 Torsion 1 3 4 2 0.06169 -0.00003 - 55 Torsion 1 3 4 18 179.88560 -0.00002 - 56 Torsion 1 6 7 2 -0.04632 -0.00007 - 57 Torsion 1 6 7 13 175.91653 -0.00012 - 58 Torsion 1 6 11 8 -0.15258 -0.00011 - 59 Torsion 1 6 11 10 -179.70221 -0.00005 - 60 Torsion 2 4 3 17 -179.99390 -0.00002 - 61 Torsion 2 7 6 11 179.90991 -0.00015 - 62 Torsion 2 7 13 12 -106.92449 0.00010 - 63 Torsion 3 1 6 7 -0.06357 0.00003 - 64 Torsion 3 1 6 11 179.97556 0.00010 - 65 Torsion 3 4 2 7 -0.17026 -0.00001 - 66 Torsion 3 4 2 16 -179.75296 0.00003 - 67 Torsion 4 2 7 6 0.16334 0.00006 - 68 Torsion 4 2 7 13 -176.04275 0.00010 - 69 Torsion 4 3 1 6 0.05608 0.00002 - 70 Torsion 4 3 1 15 -179.98757 0.00003 - 71 Torsion 5 12 13 7 -174.08269 -0.00010 - 72 Torsion 6 1 3 17 -179.88858 0.00001 - 73 Torsion 6 7 2 16 179.75774 0.00002 - 74 Torsion 6 7 13 12 76.93588 0.00012 - 75 Torsion 6 11 10 14 -178.83859 -0.00001 - 76 Torsion 7 2 4 18 -179.99521 -0.00002 - 77 Torsion 7 6 1 15 179.97870 0.00002 - 78 Torsion 7 6 11 8 179.89038 -0.00004 - 79 Torsion 7 6 11 10 0.34075 0.00002 - 80 Torsion 7 13 12 9 7.05087 -0.00005 - 81 Torsion 8 11 10 14 1.59356 0.00005 + 53 Bend 20 5 21 109.80204 0.00002 + 54 Torsion 1 3 4 2 0.06171 -0.00003 + 55 Torsion 1 3 4 18 179.88561 -0.00002 + 56 Torsion 1 6 7 2 -0.04626 -0.00007 + 57 Torsion 1 6 7 13 175.91661 -0.00012 + 58 Torsion 1 6 11 8 -0.15247 -0.00011 + 59 Torsion 1 6 11 10 -179.70206 -0.00005 + 60 Torsion 2 4 3 17 -179.99389 -0.00002 + 61 Torsion 2 7 6 11 179.91002 -0.00015 + 62 Torsion 2 7 13 12 -106.92426 0.00010 + 63 Torsion 3 1 6 7 -0.06360 0.00003 + 64 Torsion 3 1 6 11 179.97549 0.00010 + 65 Torsion 3 4 2 7 -0.17025 -0.00001 + 66 Torsion 3 4 2 16 -179.75298 0.00003 + 67 Torsion 4 2 7 6 0.16329 0.00006 + 68 Torsion 4 2 7 13 -176.04282 0.00010 + 69 Torsion 4 3 1 6 0.05607 0.00002 + 70 Torsion 4 3 1 15 -179.98760 0.00003 + 71 Torsion 5 12 13 7 -174.08272 -0.00010 + 72 Torsion 6 1 3 17 -179.88859 0.00001 + 73 Torsion 6 7 2 16 179.75772 0.00002 + 74 Torsion 6 7 13 12 76.93607 0.00012 + 75 Torsion 6 11 10 14 -178.83862 -0.00001 + 76 Torsion 7 2 4 18 -179.99520 -0.00002 + 77 Torsion 7 6 1 15 179.97868 0.00002 + 78 Torsion 7 6 11 8 179.89045 -0.00004 + 79 Torsion 7 6 11 10 0.34086 0.00002 + 80 Torsion 7 13 12 9 7.05085 -0.00005 + 81 Torsion 8 11 10 14 1.59355 0.00005 82 Torsion 9 12 5 19 -121.85155 -0.00001 - 83 Torsion 9 12 5 20 -1.14960 -0.00009 - 84 Torsion 9 12 5 21 119.80453 -0.00016 - 85 Torsion 11 6 1 15 0.01782 0.00008 - 86 Torsion 11 6 7 13 -4.12724 -0.00019 - 87 Torsion 13 7 2 16 3.55166 0.00007 - 88 Torsion 13 12 5 19 59.35162 0.00005 + 83 Torsion 9 12 5 20 -1.14961 -0.00009 + 84 Torsion 9 12 5 21 119.80448 -0.00016 + 85 Torsion 11 6 1 15 0.01777 0.00008 + 86 Torsion 11 6 7 13 -4.12711 -0.00019 + 87 Torsion 13 7 2 16 3.55161 0.00007 + 88 Torsion 13 12 5 19 59.35164 0.00005 89 Torsion 13 12 5 20 -179.94643 -0.00004 - 90 Torsion 13 12 5 21 -58.99230 -0.00011 - 91 Torsion 15 1 3 17 0.06777 0.00002 - 92 Torsion 16 2 4 18 0.42208 0.00002 + 90 Torsion 13 12 5 21 -58.99234 -0.00011 + 91 Torsion 15 1 3 17 0.06775 0.00002 + 92 Torsion 16 2 4 18 0.42207 0.00002 93 Torsion 17 3 4 18 -0.16998 -0.00001 @@ -12426,21 +12435,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 932.2 - Time prior to 1st pass: 932.2 + Time after variat. SCF: 875.9 + Time prior to 1st pass: 875.9 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.954D+06 #integrals = 2.202D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -12449,22 +12458,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4954752896 -1.43D+03 2.49D-04 4.47D-04 950.7 - d= 0,ls=0.0,diis 2 -648.4955967361 -1.21D-04 5.95D-05 1.45D-05 957.2 - d= 0,ls=0.0,diis 3 -648.4955940227 2.71D-06 3.78D-05 5.16D-05 963.7 - d= 0,ls=0.0,diis 4 -648.4955990330 -5.01D-06 9.90D-06 1.48D-06 970.4 - d= 0,ls=0.0,diis 5 -648.4955991656 -1.33D-07 4.07D-06 3.19D-07 976.9 + d= 0,ls=0.0,diis 1 -648.4954752681 -1.43D+03 2.49D-04 4.47D-04 894.7 + d= 0,ls=0.0,diis 2 -648.4955967339 -1.21D-04 5.95D-05 1.45D-05 900.5 + d= 0,ls=0.0,diis 3 -648.4955940210 2.71D-06 3.78D-05 5.16D-05 906.2 + d= 0,ls=0.0,diis 4 -648.4955990308 -5.01D-06 9.90D-06 1.48D-06 912.0 + d= 0,ls=0.0,diis 5 -648.4955991633 -1.33D-07 4.07D-06 3.19D-07 917.8 - Total DFT energy = -648.495599165596 - One electron energy = -2427.024729105854 - Coulomb energy = 1086.805725191442 - Exchange-Corr. energy = -86.121955300262 - Nuclear repulsion energy = 777.845360049078 + Total DFT energy = -648.495599163346 + One electron energy = -2427.024683347639 + Coulomb energy = 1086.805703454885 + Exchange-Corr. energy = -86.121955684881 + Nuclear repulsion energy = 777.845336414288 - Numeric. integr. density = 93.999965081188 + Numeric. integr. density = 93.999965081629 - Total iterative time = 44.8s + Total iterative time = 41.8s @@ -12481,39 +12490,39 @@ aspirin MO Center= -1.6D+00, 4.3D-01, -2.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.330027 10 O s 83 0.307677 10 O s - 92 0.215953 11 C s 65 0.205415 8 O s - 69 0.188683 8 O s 114 0.179072 13 O s + 87 0.330026 10 O s 83 0.307676 10 O s + 92 0.215953 11 C s 65 0.205416 8 O s + 69 0.188683 8 O s 114 0.179073 13 O s Vector 15 Occ=2.000000D+00 E=-1.113703D+00 MO Center= 7.7D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.331039 13 O s 110 0.294229 13 O s + 114 0.331038 13 O s 110 0.294229 13 O s 74 0.220272 9 O s 78 0.214514 9 O s - 101 0.209994 12 C s 87 -0.158692 10 O s + 101 0.209994 12 C s 87 -0.158694 10 O s - Vector 16 Occ=2.000000D+00 E=-1.039502D+00 + Vector 16 Occ=2.000000D+00 E=-1.039503D+00 MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352549 13 O s 74 -0.350052 9 O s - 78 -0.346200 9 O s 110 0.279518 13 O s - 104 -0.218098 12 C pz 73 0.158476 9 O s + 114 -0.352549 13 O s 74 0.350052 9 O s + 78 0.346200 9 O s 110 -0.279518 13 O s + 104 0.218098 12 C pz 73 -0.158476 9 O s Vector 17 Occ=2.000000D+00 E=-1.030420D+00 MO Center= -2.3D+00, -2.1D-01, 4.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376778 8 O s 65 0.350858 8 O s - 87 -0.351479 10 O s 83 -0.296840 10 O s + 69 0.376777 8 O s 65 0.350858 8 O s + 87 -0.351480 10 O s 83 -0.296841 10 O s 94 -0.185407 11 C py 64 -0.160744 8 O s Vector 18 Occ=2.000000D+00 E=-8.821969D-01 MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201593 6 C s 2 0.179715 1 C s + 47 0.201593 6 C s 2 0.179714 1 C s 56 0.172348 7 C s 11 0.169261 2 C s 20 0.167099 3 C s 29 0.167737 4 C s @@ -12536,21 +12545,21 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.262307 5 C s 42 0.240686 5 C s - 20 -0.184591 3 C s 11 0.155026 2 C s + 20 -0.184592 3 C s 11 0.155026 2 C s - Vector 22 Occ=2.000000D+00 E=-6.836750D-01 + Vector 22 Occ=2.000000D+00 E=-6.836749D-01 MO Center= -2.2D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.209221 11 C s 29 0.192583 4 C s - 96 0.172478 11 C s 84 0.168648 10 O px + 96 0.172478 11 C s 84 0.168649 10 O px 85 -0.165956 10 O py - Vector 23 Occ=2.000000D+00 E=-6.474081D-01 + Vector 23 Occ=2.000000D+00 E=-6.474080D-01 MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.259363 13 O py 20 -0.173601 3 C s + 112 0.259363 13 O py 20 -0.173600 3 C s Vector 24 Occ=2.000000D+00 E=-6.135223D-01 MO Center= 1.0D-01, -7.2D-01, -1.4D-01, r^2= 5.2D+00 @@ -12563,33 +12572,33 @@ aspirin MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.196327 13 O py 58 -0.186003 7 C py - 85 -0.186531 10 O py 94 0.174089 11 C py - 48 0.156029 6 C px + 112 -0.196328 13 O py 58 0.186003 7 C py + 85 0.186531 10 O py 94 -0.174089 11 C py + 48 -0.156029 6 C px - Vector 26 Occ=2.000000D+00 E=-5.324785D-01 + Vector 26 Occ=2.000000D+00 E=-5.324786D-01 MO Center= 1.3D-01, -1.1D+00, -8.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197732 11 C py 22 0.193946 3 C py - 13 -0.185602 2 C py 85 -0.186408 10 O py - 124 -0.160988 17 H s 6 0.152276 1 C s - 48 0.151146 6 C px + 94 -0.197732 11 C py 22 -0.193946 3 C py + 13 0.185602 2 C py 85 0.186408 10 O py + 124 0.160988 17 H s 6 -0.152276 1 C s + 48 -0.151146 6 C px - Vector 27 Occ=2.000000D+00 E=-5.099036D-01 + Vector 27 Occ=2.000000D+00 E=-5.099035D-01 MO Center= 2.6D-01, -7.4D-01, -2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212652 8 O s 30 0.194858 4 C px - 57 -0.191070 7 C px 111 -0.168251 13 O px + 69 0.212651 8 O s 30 0.194858 4 C px + 57 -0.191070 7 C px 111 -0.168250 13 O px 4 -0.164318 1 C py 12 0.158346 2 C px Vector 28 Occ=2.000000D+00 E=-4.983718D-01 MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.289622 12 C py 41 0.218107 5 C pz - 76 0.209357 9 O py 40 -0.198106 5 C py + 103 0.289621 12 C py 41 0.218108 5 C pz + 76 0.209357 9 O py 40 -0.198105 5 C py 105 0.171940 12 C s 101 0.166958 12 C s 78 -0.165915 9 O s @@ -12597,80 +12606,80 @@ aspirin MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.205394 4 C px 51 0.164049 6 C s + 30 0.205393 4 C px 51 0.164049 6 C s 126 0.160098 18 H s 85 -0.159105 10 O py - 97 -0.158186 11 C px 31 -0.151669 4 C py + 97 -0.158185 11 C px 31 -0.151670 4 C py Vector 30 Occ=2.000000D+00 E=-4.734615D-01 MO Center= 2.8D-01, 5.5D-01, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.265669 9 O s 77 0.230882 9 O pz - 113 -0.213887 13 O pz 51 0.162201 6 C s + 78 0.265669 9 O s 77 0.230883 9 O pz + 113 -0.213888 13 O pz 51 0.162201 6 C s Vector 31 Occ=2.000000D+00 E=-4.709418D-01 MO Center= -8.6D-01, -4.8D-01, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.247708 8 O s 84 0.222544 10 O px - 66 -0.200347 8 O px 87 0.189971 10 O s - 67 -0.183169 8 O py 31 -0.161426 4 C py - 65 0.152123 8 O s + 69 0.247709 8 O s 84 0.222545 10 O px + 66 -0.200348 8 O px 87 0.189971 10 O s + 67 -0.183170 8 O py 31 -0.161425 4 C py + 65 0.152124 8 O s Vector 32 Occ=2.000000D+00 E=-4.599569D-01 MO Center= -1.6D-01, 1.1D+00, 3.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.229520 5 C px 102 0.204290 12 C px - 69 0.162169 8 O s 75 0.161427 9 O px + 39 0.229521 5 C px 102 0.204291 12 C px + 69 0.162169 8 O s 75 0.161428 9 O px Vector 33 Occ=2.000000D+00 E=-4.538583D-01 MO Center= -1.2D+00, 5.5D-02, 2.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.289470 11 C pz 86 0.269328 10 O pz - 68 0.252423 8 O pz 90 0.171105 10 O pz + 95 0.289471 11 C pz 86 0.269328 10 O pz + 68 0.252423 8 O pz 90 0.171106 10 O pz 99 0.161472 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.502985D-01 + Vector 34 Occ=2.000000D+00 E=-4.502986D-01 MO Center= 5.9D-01, -9.0D-01, -3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.233385 1 C py 12 0.226699 2 C px - 13 0.192654 2 C py 122 0.193043 16 H s - 3 0.173589 1 C px 49 -0.169405 6 C py - 120 -0.169755 15 H s + 4 0.233385 1 C py 12 0.226698 2 C px + 13 0.192655 2 C py 122 0.193043 16 H s + 3 0.173588 1 C px 49 -0.169405 6 C py + 120 -0.169754 15 H s Vector 35 Occ=2.000000D+00 E=-4.179760D-01 MO Center= 4.4D-01, 2.7D+00, 3.0D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.328350 5 C pz 130 0.259201 20 H s - 131 0.211165 20 H s 40 0.208954 5 C py + 41 0.328351 5 C pz 130 0.259201 20 H s + 131 0.211165 20 H s 40 0.208953 5 C py - Vector 36 Occ=2.000000D+00 E=-4.090363D-01 + Vector 36 Occ=2.000000D+00 E=-4.090364D-01 MO Center= 4.4D-01, 4.1D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.277309 9 O pz 104 -0.199870 12 C pz - 113 0.189348 13 O pz 22 0.180357 3 C py - 81 0.154968 9 O pz + 77 0.277308 9 O pz 104 -0.199870 12 C pz + 113 0.189348 13 O pz 22 0.180358 3 C py + 81 0.154967 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.036966D-01 + Vector 37 Occ=2.000000D+00 E=-4.036965D-01 MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.280047 10 O px 66 0.274324 8 O px - 53 -0.180324 6 C py 87 0.177375 10 O s - 85 0.175619 10 O py 97 0.169219 11 C px - 70 0.165883 8 O px 93 -0.159178 11 C px - 88 0.152246 10 O px 51 -0.150432 6 C s + 84 0.280048 10 O px 66 0.274324 8 O px + 53 -0.180324 6 C py 87 0.177376 10 O s + 85 0.175620 10 O py 97 0.169220 11 C px + 70 0.165883 8 O px 93 -0.159177 11 C px + 88 0.152246 10 O px 51 -0.150433 6 C s Vector 38 Occ=2.000000D+00 E=-3.936641D-01 MO Center= 7.5D-01, 3.7D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.246929 13 O px 39 -0.234606 5 C px + 111 0.246929 13 O px 39 -0.234607 5 C px 21 -0.223337 3 C px 30 0.204837 4 C px 3 0.192626 1 C px 115 0.150792 13 O px @@ -12679,17 +12688,17 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.215255 4 C py 4 0.195001 1 C py - 22 -0.188967 3 C py 23 0.168866 3 C pz - 14 0.165851 2 C pz 13 -0.163851 2 C py + 22 -0.188966 3 C py 23 0.168866 3 C pz + 14 0.165852 2 C pz 13 -0.163851 2 C py 124 0.158845 17 H s Vector 40 Occ=2.000000D+00 E=-3.690756D-01 MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.295601 9 O px 102 0.198522 12 C px + 75 0.295601 9 O px 102 0.198521 12 C px 79 0.187310 9 O px 57 -0.183507 7 C px - 30 -0.169290 4 C px 3 -0.163855 1 C px + 30 -0.169290 4 C px 3 -0.163856 1 C px 21 0.163374 3 C px 39 -0.155333 5 C px Vector 41 Occ=2.000000D+00 E=-3.640139D-01 @@ -12698,52 +12707,52 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 113 0.277038 13 O pz 117 0.190655 13 O pz 5 -0.184390 1 C pz 32 -0.185154 4 C pz - 112 -0.169120 13 O py 49 -0.153984 6 C py - 77 0.154017 9 O pz + 112 -0.169121 13 O py 49 -0.153984 6 C py + 77 0.154016 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.252088D-01 + Vector 42 Occ=2.000000D+00 E=-3.252087D-01 MO Center= -1.8D+00, 1.2D-01, -4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.442183 10 O pz 68 -0.378956 8 O pz - 90 0.347135 10 O pz 72 -0.267487 8 O pz + 86 0.442184 10 O pz 68 -0.378956 8 O pz + 90 0.347135 10 O pz 72 -0.267486 8 O pz 111 0.178100 13 O px - Vector 43 Occ=2.000000D+00 E=-3.123673D-01 + Vector 43 Occ=2.000000D+00 E=-3.123672D-01 MO Center= 4.2D-01, 8.5D-01, 1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.452673 13 O px 75 -0.347479 9 O px - 115 0.335501 13 O px 79 -0.247354 9 O px + 111 0.452674 13 O px 75 -0.347479 9 O px + 115 0.335501 13 O px 79 -0.247353 9 O px 86 -0.185073 10 O pz Vector 44 Occ=2.000000D+00 E=-2.885018D-01 MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.446501 8 O py 71 0.294849 8 O py - 66 -0.284412 8 O px 51 0.252627 6 C s - 76 -0.250460 9 O py 85 0.212185 10 O py - 98 0.205728 11 C py 89 0.203611 10 O py - 52 -0.177709 6 C px 87 -0.177077 10 O s + 67 0.446499 8 O py 71 0.294847 8 O py + 66 -0.284411 8 O px 51 0.252626 6 C s + 76 -0.250464 9 O py 85 0.212184 10 O py + 98 0.205727 11 C py 89 0.203610 10 O py + 52 -0.177708 6 C px 87 -0.177076 10 O s - Vector 45 Occ=2.000000D+00 E=-2.844877D-01 + Vector 45 Occ=2.000000D+00 E=-2.844878D-01 MO Center= -4.4D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.496274 9 O py 80 0.321939 9 O py - 67 0.221957 8 O py 42 -0.206377 5 C s - 114 0.192655 13 O s 107 0.158263 12 C py + 76 0.496272 9 O py 80 0.321938 9 O py + 67 0.221961 8 O py 42 -0.206376 5 C s + 114 0.192654 13 O s 107 0.158262 12 C py Vector 46 Occ=2.000000D+00 E=-2.736493D-01 MO Center= 4.0D-01, -1.4D+00, -4.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318670 6 C pz 32 -0.290824 4 C pz - 14 -0.243299 2 C pz 5 0.234459 1 C pz - 54 0.234520 6 C pz 68 -0.220729 8 O pz - 36 -0.206700 4 C pz 18 -0.169983 2 C pz - 72 -0.162038 8 O pz 9 0.152536 1 C pz + 50 -0.318669 6 C pz 32 0.290824 4 C pz + 14 0.243299 2 C pz 5 -0.234460 1 C pz + 54 -0.234519 6 C pz 68 0.220729 8 O pz + 36 0.206700 4 C pz 18 0.169984 2 C pz + 72 0.162037 8 O pz 9 -0.152536 1 C pz Vector 47 Occ=2.000000D+00 E=-2.611434D-01 MO Center= 7.5D-01, -9.0D-01, -2.5D-02, r^2= 4.6D+00 @@ -12752,10 +12761,10 @@ aspirin 23 0.292687 3 C pz 59 -0.287568 7 C pz 113 0.246034 13 O pz 14 -0.219913 2 C pz 27 0.211934 3 C pz 117 0.201510 13 O pz - 5 0.194607 1 C pz 63 -0.174102 7 C pz + 5 0.194606 1 C pz 63 -0.174102 7 C pz 18 -0.167162 2 C pz 76 0.156352 9 O py - Vector 48 Occ=0.000000D+00 E=-6.450754D-02 + Vector 48 Occ=0.000000D+00 E=-6.450752D-02 MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -12765,7 +12774,7 @@ aspirin 9 -0.251103 1 C pz 99 0.247420 11 C pz 59 -0.230647 7 C pz 63 -0.226097 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.908357D-02 + Vector 49 Occ=0.000000D+00 E=-1.908351D-02 MO Center= 8.0D-01, -7.8D-01, 4.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -12773,13 +12782,13 @@ aspirin 27 -0.350325 3 C pz 63 -0.317087 7 C pz 59 -0.297424 7 C pz 14 0.292102 2 C pz 5 0.287096 1 C pz 23 -0.262548 3 C pz - 102 0.261751 12 C px 106 0.232712 12 C px + 102 0.261751 12 C px 106 0.232713 12 C px - Vector 50 Occ=0.000000D+00 E=-6.084288D-03 + Vector 50 Occ=0.000000D+00 E=-6.084299D-03 MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.499541 12 C px 106 0.418474 12 C px + 102 0.499540 12 C px 106 0.418474 12 C px 79 -0.353345 9 O px 75 -0.349267 9 O px 129 0.319425 19 H s 133 -0.300699 21 H s 15 0.217479 2 C s 27 0.212064 3 C pz @@ -12793,241 +12802,241 @@ aspirin 99 -0.432143 11 C pz 27 -0.330807 3 C pz 54 0.315932 6 C pz 18 -0.309410 2 C pz 32 0.290924 4 C pz 72 0.276837 8 O pz - 50 0.259535 6 C pz 68 0.254509 8 O pz + 50 0.259534 6 C pz 68 0.254509 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.915203D-02 + Vector 52 Occ=0.000000D+00 E= 5.915206D-02 MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.327436 14 H s 87 -0.826418 10 O s - 96 0.506568 11 C s 52 0.437952 6 C px - 88 0.440015 10 O px 60 -0.377476 7 C s - 42 -0.357381 5 C s 129 0.351050 19 H s + 96 0.506569 11 C s 52 0.437952 6 C px + 88 0.440014 10 O px 60 -0.377476 7 C s + 42 -0.357380 5 C s 129 0.351049 19 H s 51 -0.276913 6 C s 84 0.274309 10 O px - Vector 53 Occ=0.000000D+00 E= 8.465942D-02 + Vector 53 Occ=0.000000D+00 E= 8.465948D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.966384 18 H s 123 0.826865 16 H s + 127 0.966385 18 H s 123 0.826866 16 H s 33 -0.802192 4 C s 125 0.737760 17 H s - 24 -0.664632 3 C s 42 0.549900 5 C s - 121 0.498190 15 H s 15 -0.483313 2 C s - 114 0.457651 13 O s 6 -0.438945 1 C s + 24 -0.664632 3 C s 42 0.549898 5 C s + 121 0.498190 15 H s 15 -0.483315 2 C s + 114 0.457650 13 O s 6 -0.438945 1 C s Vector 54 Occ=0.000000D+00 E= 1.107910D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.121848 5 C s 133 -1.141141 21 H s - 131 -0.977259 20 H s 129 -0.815572 19 H s - 105 -0.645308 12 C s 114 0.452456 13 O s - 123 -0.404601 16 H s 125 -0.399318 17 H s - 119 0.351945 14 H s 127 -0.315956 18 H s + 42 2.121850 5 C s 133 -1.141143 21 H s + 131 -0.977259 20 H s 129 -0.815574 19 H s + 105 -0.645308 12 C s 114 0.452455 13 O s + 123 -0.404602 16 H s 125 -0.399315 17 H s + 119 0.351944 14 H s 127 -0.315954 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282470D-01 + Vector 55 Occ=0.000000D+00 E= 1.282471D-01 MO Center= 7.5D-01, 2.1D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.035834 17 H s 133 -0.787072 21 H s - 129 -0.750179 19 H s 24 -0.722509 3 C s - 45 -0.709282 5 C pz 114 -0.580280 13 O s - 131 0.564608 20 H s 26 0.497825 3 C py - 42 0.482846 5 C s 127 0.463215 18 H s + 125 1.035838 17 H s 133 -0.787069 21 H s + 129 -0.750174 19 H s 24 -0.722513 3 C s + 45 -0.709281 5 C pz 114 -0.580280 13 O s + 131 0.564613 20 H s 26 0.497827 3 C py + 42 0.482839 5 C s 127 0.463215 18 H s Vector 56 Occ=0.000000D+00 E= 1.407704D-01 MO Center= 1.0D+00, -1.2D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.261588 16 H s 24 0.998839 3 C s - 121 -0.954327 15 H s 15 -0.915724 2 C s - 125 -0.838875 17 H s 33 -0.656248 4 C s - 127 0.631382 18 H s 6 0.601624 1 C s - 7 -0.585323 1 C px 129 -0.546551 19 H s + 123 1.261584 16 H s 24 0.998837 3 C s + 121 -0.954325 15 H s 15 -0.915723 2 C s + 125 -0.838872 17 H s 33 -0.656247 4 C s + 127 0.631382 18 H s 6 0.601623 1 C s + 7 -0.585322 1 C px 129 -0.546556 19 H s Vector 57 Occ=0.000000D+00 E= 1.502076D-01 MO Center= 4.5D-01, -8.6D-01, -3.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.739477 12 C s 131 -0.530218 20 H s - 54 0.524473 6 C pz 127 -0.490151 18 H s - 9 -0.481607 1 C pz 33 0.482590 4 C s - 27 0.430605 3 C pz 44 0.431770 5 C py - 36 -0.398232 4 C pz 18 0.375204 2 C pz + 105 0.739478 12 C s 131 -0.530214 20 H s + 54 0.524473 6 C pz 127 -0.490153 18 H s + 9 -0.481607 1 C pz 33 0.482592 4 C s + 27 0.430604 3 C pz 44 0.431770 5 C py + 36 -0.398231 4 C pz 18 0.375204 2 C pz Vector 58 Occ=0.000000D+00 E= 1.595068D-01 MO Center= 6.2D-01, 1.4D+00, 7.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.383099 20 H s 6 -0.762301 1 C s - 133 -0.750241 21 H s 127 -0.736236 18 H s - 121 0.695543 15 H s 44 -0.665661 5 C py - 45 -0.631903 5 C pz 96 0.623331 11 C s - 15 -0.545613 2 C s 33 0.506714 4 C s + 131 1.383101 20 H s 6 -0.762299 1 C s + 133 -0.750237 21 H s 127 -0.736234 18 H s + 121 0.695542 15 H s 44 -0.665665 5 C py + 45 -0.631903 5 C pz 96 0.623332 11 C s + 15 -0.545609 2 C s 33 0.506713 4 C s Vector 59 Occ=0.000000D+00 E= 1.670866D-01 MO Center= 1.7D+00, -1.1D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.408589 18 H s 123 -1.086942 16 H s - 129 0.972252 19 H s 16 0.952687 2 C px - 34 -0.925473 4 C px 33 -0.875207 4 C s - 43 0.797993 5 C px 6 0.790842 1 C s - 125 -0.731406 17 H s 133 -0.709567 21 H s + 127 1.408593 18 H s 123 -1.086946 16 H s + 129 0.972248 19 H s 16 0.952691 2 C px + 34 -0.925475 4 C px 33 -0.875208 4 C s + 43 0.797989 5 C px 6 0.790841 1 C s + 125 -0.731409 17 H s 133 -0.709561 21 H s Vector 60 Occ=0.000000D+00 E= 1.728094D-01 MO Center= 8.1D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.220540 19 H s 133 -1.080627 21 H s - 43 0.979509 5 C px 123 0.889492 16 H s - 127 -0.655312 18 H s 16 -0.645694 2 C px - 105 0.557997 12 C s 125 0.559421 17 H s - 44 0.541479 5 C py 62 0.525400 7 C py + 129 1.220544 19 H s 133 -1.080633 21 H s + 43 0.979515 5 C px 123 0.889490 16 H s + 127 -0.655307 18 H s 16 -0.645691 2 C px + 105 0.557995 12 C s 125 0.559416 17 H s + 44 0.541476 5 C py 62 0.525397 7 C py - Vector 61 Occ=0.000000D+00 E= 1.834559D-01 + Vector 61 Occ=0.000000D+00 E= 1.834560D-01 MO Center= -3.9D-02, -1.6D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.457278 15 H s 125 -1.135078 17 H s - 15 -1.058239 2 C s 60 1.002882 7 C s - 105 0.964797 12 C s 24 0.911510 3 C s - 8 0.792566 1 C py 26 -0.780273 3 C py - 7 0.704829 1 C px 35 0.673151 4 C py + 121 1.457280 15 H s 125 -1.135077 17 H s + 15 -1.058240 2 C s 60 1.002881 7 C s + 105 0.964799 12 C s 24 0.911510 3 C s + 8 0.792566 1 C py 26 -0.780271 3 C py + 7 0.704830 1 C px 35 0.673150 4 C py Vector 62 Occ=0.000000D+00 E= 2.151649D-01 MO Center= -1.1D+00, -1.2D-01, -2.3D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.071925 11 C s 6 1.215408 1 C s - 105 0.984415 12 C s 52 0.862521 6 C px - 33 -0.807507 4 C s 121 -0.762317 15 H s - 51 -0.644623 6 C s 89 0.612470 10 O py - 87 -0.562004 10 O s 25 0.509039 3 C px + 96 2.071924 11 C s 6 1.215411 1 C s + 105 0.984414 12 C s 52 0.862522 6 C px + 33 -0.807508 4 C s 121 -0.762319 15 H s + 51 -0.644625 6 C s 89 0.612470 10 O py + 87 -0.562002 10 O s 25 0.509039 3 C px Vector 63 Occ=0.000000D+00 E= 2.286738D-01 MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.043502 12 C s 42 -1.332058 5 C s - 44 1.042586 5 C py 96 -0.859025 11 C s - 24 -0.847504 3 C s 45 -0.752798 5 C pz - 107 0.729361 12 C py 15 0.580146 2 C s - 60 -0.567837 7 C s 116 -0.520923 13 O py + 105 2.043501 12 C s 42 -1.332058 5 C s + 44 1.042584 5 C py 96 -0.859023 11 C s + 24 -0.847504 3 C s 45 -0.752801 5 C pz + 107 0.729361 12 C py 15 0.580147 2 C s + 60 -0.567835 7 C s 116 -0.520922 13 O py - Vector 64 Occ=0.000000D+00 E= 2.401465D-01 + Vector 64 Occ=0.000000D+00 E= 2.401464D-01 MO Center= 1.2D-01, -7.8D-01, -8.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.171750 7 C s 33 -1.047636 4 C s + 60 2.171752 7 C s 33 -1.047632 4 C s 51 -1.004088 6 C s 16 0.983720 2 C px - 26 0.956796 3 C py 125 0.839477 17 H s - 62 -0.713019 7 C py 17 -0.683753 2 C py - 98 -0.678881 11 C py 69 -0.616783 8 O s + 26 0.956795 3 C py 125 0.839477 17 H s + 62 -0.713016 7 C py 17 -0.683750 2 C py + 98 -0.678882 11 C py 69 -0.616784 8 O s Vector 65 Occ=0.000000D+00 E= 2.692124D-01 MO Center= 4.2D-01, 1.1D+00, 6.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.539882 12 C py 42 -1.423053 5 C s - 44 0.994927 5 C py 6 0.760886 1 C s - 53 0.751210 6 C py 24 0.709540 3 C s - 78 0.707146 9 O s 8 0.668895 1 C py - 45 -0.617718 5 C pz 123 0.608333 16 H s + 107 -1.539884 12 C py 42 1.423054 5 C s + 44 -0.994927 5 C py 6 -0.760880 1 C s + 53 -0.751209 6 C py 24 -0.709543 3 C s + 78 -0.707145 9 O s 8 -0.668894 1 C py + 45 0.617721 5 C pz 123 -0.608333 16 H s Vector 66 Occ=0.000000D+00 E= 2.806097D-01 MO Center= 3.2D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.980942 4 C s 6 -1.466389 1 C s - 25 -1.396730 3 C px 96 1.114746 11 C s - 17 1.009178 2 C py 34 -0.971469 4 C px - 69 -0.872240 8 O s 97 -0.847487 11 C px - 51 0.804031 6 C s 7 -0.633452 1 C px + 33 1.980944 4 C s 6 -1.466389 1 C s + 25 -1.396730 3 C px 96 1.114751 11 C s + 17 1.009180 2 C py 34 -0.971472 4 C px + 69 -0.872240 8 O s 97 -0.847485 11 C px + 51 0.804029 6 C s 7 -0.633452 1 C px - Vector 67 Occ=0.000000D+00 E= 3.124700D-01 + Vector 67 Occ=0.000000D+00 E= 3.124699D-01 MO Center= 6.4D-01, -4.3D-01, 2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.337292 3 C s 108 1.487300 12 C pz - 7 -1.298421 1 C px 78 -1.302937 9 O s - 53 1.094676 6 C py 8 1.069851 1 C py - 26 1.022253 3 C py 35 0.954524 4 C py - 34 0.912546 4 C px 60 -0.847738 7 C s + 24 2.337281 3 C s 108 1.487311 12 C pz + 7 -1.298416 1 C px 78 -1.302944 9 O s + 53 1.094673 6 C py 8 1.069848 1 C py + 26 1.022250 3 C py 35 0.954516 4 C py + 34 0.912542 4 C px 60 -0.847734 7 C s - Vector 68 Occ=0.000000D+00 E= 3.164546D-01 + Vector 68 Occ=0.000000D+00 E= 3.164547D-01 MO Center= 6.7D-01, -1.1D+00, -1.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.479505 2 C s 35 -1.506395 4 C py - 6 1.224887 1 C s 97 -1.190742 11 C px - 24 -1.049174 3 C s 16 -1.023837 2 C px - 61 -1.010019 7 C px 8 0.972701 1 C py - 52 -0.965077 6 C px 51 -0.952413 6 C s + 15 2.479506 2 C s 35 -1.506400 4 C py + 6 1.224885 1 C s 97 -1.190741 11 C px + 24 -1.049189 3 C s 16 -1.023834 2 C px + 61 -1.010017 7 C px 8 0.972692 1 C py + 52 -0.965079 6 C px 51 -0.952403 6 C s Vector 69 Occ=0.000000D+00 E= 3.372950D-01 MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.167546 7 C s 108 1.947419 12 C pz - 53 -1.511689 6 C py 8 -1.486956 1 C py - 51 1.421367 6 C s 78 -1.326424 9 O s - 6 -1.071033 1 C s 24 -1.011484 3 C s - 116 0.905420 13 O py 17 -0.841607 2 C py + 60 2.167547 7 C s 108 1.947415 12 C pz + 53 -1.511694 6 C py 8 -1.486960 1 C py + 51 1.421364 6 C s 78 -1.326419 9 O s + 6 -1.071033 1 C s 24 -1.011486 3 C s + 116 0.905420 13 O py 17 -0.841603 2 C py - Vector 70 Occ=0.000000D+00 E= 3.590714D-01 + Vector 70 Occ=0.000000D+00 E= 3.590713D-01 MO Center= -3.3D-01, -7.1D-01, -9.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.927737 6 C s 97 -1.963720 11 C px - 33 -1.681636 4 C s 52 -1.497507 6 C px - 17 -1.464882 2 C py 96 -1.429281 11 C s - 61 1.131563 7 C px 53 0.801012 6 C py - 60 0.715369 7 C s 98 0.683257 11 C py + 51 2.927741 6 C s 97 -1.963718 11 C px + 33 -1.681635 4 C s 52 -1.497505 6 C px + 17 -1.464884 2 C py 96 -1.429273 11 C s + 61 1.131565 7 C px 53 0.801003 6 C py + 60 0.715379 7 C s 98 0.683255 11 C py - Vector 71 Occ=0.000000D+00 E= 3.929996D-01 + Vector 71 Occ=0.000000D+00 E= 3.929995D-01 MO Center= 1.5D-01, -1.1D+00, -3.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.271540 1 C s 60 -2.184388 7 C s - 51 2.009835 6 C s 25 1.988955 3 C px - 98 -1.372843 11 C py 69 -1.306701 8 O s - 35 1.268311 4 C py 52 1.245368 6 C px - 61 1.198548 7 C px 53 1.094201 6 C py + 6 2.271536 1 C s 60 -2.184392 7 C s + 51 2.009834 6 C s 25 1.988956 3 C px + 98 -1.372845 11 C py 69 -1.306700 8 O s + 35 1.268314 4 C py 52 1.245372 6 C px + 61 1.198548 7 C px 53 1.094197 6 C py - Vector 72 Occ=0.000000D+00 E= 4.914294D-01 + Vector 72 Occ=0.000000D+00 E= 4.914295D-01 MO Center= 2.2D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.432103 1 C s 53 2.299688 6 C py - 15 -2.280795 2 C s 24 -1.997936 3 C s - 33 1.980324 4 C s 8 1.715958 1 C py - 16 1.677041 2 C px 34 -1.656651 4 C px - 62 -1.633420 7 C py 26 -1.486175 3 C py + 6 2.432097 1 C s 53 2.299676 6 C py + 15 -2.280796 2 C s 24 -1.997931 3 C s + 33 1.980319 4 C s 8 1.715948 1 C py + 16 1.677039 2 C px 34 -1.656643 4 C px + 62 -1.633420 7 C py 26 -1.486171 3 C py - Vector 73 Occ=0.000000D+00 E= 4.994597D-01 + Vector 73 Occ=0.000000D+00 E= 4.994598D-01 MO Center= 3.3D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.212565 6 C py 6 2.060216 1 C s - 15 -1.910889 2 C s 24 -1.717141 3 C s - 61 1.719250 7 C px 8 1.707580 1 C py - 34 -1.663140 4 C px 33 1.595147 4 C s - 16 1.532230 2 C px 26 -1.351440 3 C py + 53 2.212572 6 C py 6 2.060227 1 C s + 15 -1.910906 2 C s 24 -1.717150 3 C s + 61 1.719256 7 C px 8 1.707584 1 C py + 34 -1.663144 4 C px 33 1.595155 4 C s + 16 1.532240 2 C px 26 -1.351447 3 C py - Vector 74 Occ=0.000000D+00 E= 5.128328D-01 + Vector 74 Occ=0.000000D+00 E= 5.128326D-01 MO Center= 2.3D-01, 1.4D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.543322 6 C px 6 -1.392718 1 C s - 33 -1.348759 4 C s 15 1.249790 2 C s - 60 -1.249040 7 C s 7 -1.217828 1 C px - 24 1.214208 3 C s 35 -1.157417 4 C py - 62 1.071434 7 C py 26 0.914311 3 C py + 52 1.543308 6 C px 6 -1.392714 1 C s + 33 -1.348757 4 C s 15 1.249787 2 C s + 60 -1.249038 7 C s 7 -1.217816 1 C px + 24 1.214202 3 C s 35 -1.157408 4 C py + 62 1.071425 7 C py 26 0.914308 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264765440 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -13040,13 +13049,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02151998 y = -0.01785913 z = 0.07917688 + x = -0.02152035 y = -0.01785927 z = 0.07917719 moments of inertia (a.u.) ------------------ - 2478.824654127061 59.667261527221 49.563899883814 - 59.667261527221 1596.367072239347 -46.777347312991 - 49.563899883814 -46.777347312991 3683.880786079272 + 2478.823765949340 59.666447877459 49.564123086368 + 59.666447877459 1596.368039378622 -46.777224996892 + 49.564123086368 -46.777224996892 3683.880856377129 Multipole analysis of the density --------------------------------- @@ -13055,16 +13064,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.650359 -0.568140 -0.568140 1.786640 - 1 0 1 0 0.243278 -0.371295 -0.371295 0.985868 - 1 0 0 1 -0.750625 -3.233835 -3.233835 5.717045 + 1 1 0 0 0.650359 -0.568125 -0.568125 1.786608 + 1 0 1 0 0.243279 -0.371288 -0.371288 0.985856 + 1 0 0 1 -0.750625 -3.233849 -3.233849 5.717072 - 2 2 0 0 -51.976374 -402.805279 -402.805279 753.634185 - 2 1 1 0 -6.677338 18.638871 18.638871 -43.955079 - 2 1 0 1 -0.174488 14.551364 14.551364 -29.277217 - 2 0 2 0 -44.810144 -661.806720 -661.806720 1278.803297 - 2 0 1 1 -3.005206 -7.124890 -7.124890 11.244575 - 2 0 0 2 -60.315568 -81.671335 -81.671335 103.027101 + 2 2 0 0 -51.976352 -402.805531 -402.805531 753.634709 + 2 1 1 0 -6.677331 18.638648 18.638648 -43.954627 + 2 1 0 1 -0.174488 14.551423 14.551423 -29.277334 + 2 0 2 0 -44.810157 -661.806469 -661.806469 1278.802781 + 2 0 1 1 -3.005199 -7.124855 -7.124855 11.244512 + 2 0 0 2 -60.315568 -81.671337 -81.671337 103.027106 Parallel integral file used 505 records with 0 large values @@ -13085,27 +13094,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33443592 -2.31636303 0.19028095 - 2 C 6.0000 1.98317332 -0.87074666 -0.35503235 - 3 C 6.0000 0.89388550 -2.97127938 0.15691941 - 4 C 6.0000 2.05891186 -2.24521337 -0.11888929 - 5 C 6.0000 0.44188738 3.47797488 -0.29503382 - 6 C 6.0000 -0.43703476 -0.93035146 -0.04887924 - 7 C 6.0000 0.74986063 -0.21906864 -0.31991011 - 8 O 8.0000 -2.82130239 -1.03668728 0.24263798 - 9 O 8.0000 0.51508254 1.86131342 1.53844703 - 10 O 8.0000 -1.90175062 0.98594022 -0.23488744 - 11 C 6.0000 -1.80390769 -0.36893551 0.00660834 - 12 C 6.0000 0.55597347 2.12876677 0.34361311 - 13 O 8.0000 0.75771399 1.15151469 -0.64766355 - 14 H 1.0000 -2.84302241 1.25233617 -0.15109196 - 15 H 1.0000 -1.25058013 -2.85646554 0.39855081 - 16 H 1.0000 2.86841065 -0.28529370 -0.57136218 - 17 H 1.0000 0.94328695 -4.03854678 0.34136497 - 18 H 1.0000 3.02221598 -2.74333733 -0.14628998 - 19 H 1.0000 -0.40335456 3.47831572 -0.98897837 - 20 H 1.0000 0.29478221 4.23551156 0.47530559 - 21 H 1.0000 1.34581208 3.70484414 -0.86862568 + 1 C 6.0000 -0.33443615 -2.31636215 0.19027957 + 2 C 6.0000 1.98317413 -0.87074570 -0.35503112 + 3 C 6.0000 0.89388537 -2.97127885 0.15691815 + 4 C 6.0000 2.05891242 -2.24521257 -0.11888914 + 5 C 6.0000 0.44188790 3.47797351 -0.29503525 + 6 C 6.0000 -0.43703427 -0.93035020 -0.04887947 + 7 C 6.0000 0.74986174 -0.21906818 -0.31990966 + 8 O 8.0000 -2.82130157 -1.03668786 0.24263930 + 9 O 8.0000 0.51508027 1.86131230 1.53844672 + 10 O 8.0000 -1.90175284 0.98594083 -0.23488425 + 11 C 6.0000 -1.80390773 -0.36893530 0.00660972 + 12 C 6.0000 0.55597277 2.12876632 0.34361319 + 13 O 8.0000 0.75771432 1.15151467 -0.64766392 + 14 H 1.0000 -2.84302447 1.25233667 -0.15108796 + 15 H 1.0000 -1.25058049 -2.85646422 0.39854866 + 16 H 1.0000 2.86841139 -0.28529227 -0.57136019 + 17 H 1.0000 0.94328625 -4.03854642 0.34136292 + 18 H 1.0000 3.02221665 -2.74333667 -0.14628962 + 19 H 1.0000 -0.40335244 3.47831270 -0.98898136 + 20 H 1.0000 0.29478120 4.23551067 0.47530355 + 21 H 1.0000 1.34581363 3.70484161 -0.86862560 Atomic Mass ----------- @@ -13115,13 +13124,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 777.9015078042 + Effective nuclear repulsion energy (a.u.) 777.9015706863 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.9376904194 1.0444783436 5.7357103244 + 1.9376687048 1.0444947249 5.7357513314 NWChem DFT Module @@ -13202,21 +13211,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 977.3 - Time prior to 1st pass: 977.3 + Time after variat. SCF: 918.1 + Time prior to 1st pass: 918.1 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.954D+06 #integrals = 2.203D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -13225,21 +13234,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955814147 -1.43D+03 9.99D-05 7.16D-05 995.8 - d= 0,ls=0.0,diis 2 -648.4956008963 -1.95D-05 2.39D-05 2.40D-06 1002.3 - d= 0,ls=0.0,diis 3 -648.4956004795 4.17D-07 1.48D-05 7.93D-06 1009.1 - d= 0,ls=0.0,diis 4 -648.4956012815 -8.02D-07 3.90D-06 2.21D-07 1015.6 + d= 0,ls=0.0,diis 1 -648.4955814046 -1.43D+03 9.99D-05 7.16D-05 937.1 + d= 0,ls=0.0,diis 2 -648.4956008944 -1.95D-05 2.39D-05 2.40D-06 942.9 + d= 0,ls=0.0,diis 3 -648.4956004775 4.17D-07 1.48D-05 7.93D-06 948.6 + d= 0,ls=0.0,diis 4 -648.4956012798 -8.02D-07 3.90D-06 2.22D-07 954.4 - Total DFT energy = -648.495601281527 - One electron energy = -2427.136081096876 - Coulomb energy = 1086.860827629587 - Exchange-Corr. energy = -86.121855618452 - Nuclear repulsion energy = 777.901507804214 + Total DFT energy = -648.495601279756 + One electron energy = -2427.136207840611 + Coulomb energy = 1086.860891997175 + Exchange-Corr. energy = -86.121856122667 + Nuclear repulsion energy = 777.901570686347 - Numeric. integr. density = 93.999964094731 + Numeric. integr. density = 93.999964094098 - Total iterative time = 38.3s + Total iterative time = 36.3s @@ -13256,50 +13265,50 @@ aspirin MO Center= -1.6D+00, 4.3D-01, -2.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.330198 10 O s 83 0.307798 10 O s - 92 0.215989 11 C s 65 0.205443 8 O s - 69 0.188685 8 O s 114 0.178994 13 O s + 87 0.330196 10 O s 83 0.307797 10 O s + 92 0.215988 11 C s 65 0.205443 8 O s + 69 0.188685 8 O s 114 0.178996 13 O s - Vector 15 Occ=2.000000D+00 E=-1.113736D+00 + Vector 15 Occ=2.000000D+00 E=-1.113737D+00 MO Center= 8.1D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.331605 13 O s 110 0.294634 13 O s - 74 0.220002 9 O s 78 0.214254 9 O s - 101 0.209897 12 C s 87 -0.158414 10 O s + 114 0.331604 13 O s 110 0.294633 13 O s + 74 0.220001 9 O s 78 0.214253 9 O s + 101 0.209897 12 C s 87 -0.158415 10 O s Vector 16 Occ=2.000000D+00 E=-1.039512D+00 MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352241 13 O s 74 -0.350305 9 O s - 78 -0.346491 9 O s 110 0.279214 13 O s - 104 -0.218039 12 C pz 73 0.158593 9 O s + 114 -0.352242 13 O s 74 0.350305 9 O s + 78 0.346491 9 O s 110 -0.279214 13 O s + 104 0.218039 12 C pz 73 -0.158592 9 O s Vector 17 Occ=2.000000D+00 E=-1.030455D+00 MO Center= -2.3D+00, -2.1D-01, 3.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.376834 8 O s 65 0.350917 8 O s - 87 -0.351473 10 O s 83 -0.296821 10 O s + 87 -0.351474 10 O s 83 -0.296822 10 O s 94 -0.185264 11 C py 64 -0.160771 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821650D-01 + Vector 18 Occ=2.000000D+00 E=-8.821649D-01 MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201477 6 C s 2 0.179731 1 C s - 56 0.172215 7 C s 11 0.169235 2 C s - 20 0.167262 3 C s 29 0.167860 4 C s + 56 0.172215 7 C s 11 0.169236 2 C s + 20 0.167261 3 C s 29 0.167860 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920966D-01 + Vector 19 Occ=2.000000D+00 E=-7.920965D-01 MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.227403 4 C s 47 -0.224111 6 C s + 29 0.227403 4 C s 47 -0.224110 6 C s 20 0.166425 3 C s 33 0.162663 4 C s - Vector 20 Occ=2.000000D+00 E=-7.858789D-01 + Vector 20 Occ=2.000000D+00 E=-7.858790D-01 MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -13310,8 +13319,8 @@ aspirin MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.262349 5 C s 42 0.240708 5 C s - 20 -0.184469 3 C s 11 0.155200 2 C s + 38 0.262348 5 C s 42 0.240708 5 C s + 20 -0.184470 3 C s 11 0.155200 2 C s Vector 22 Occ=2.000000D+00 E=-6.837558D-01 MO Center= -2.2D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 @@ -13321,41 +13330,41 @@ aspirin 96 0.172354 11 C s 84 0.168393 10 O px 85 -0.165893 10 O py - Vector 23 Occ=2.000000D+00 E=-6.474534D-01 + Vector 23 Occ=2.000000D+00 E=-6.474533D-01 MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.259533 13 O py 20 -0.173548 3 C s - Vector 24 Occ=2.000000D+00 E=-6.135253D-01 + Vector 24 Occ=2.000000D+00 E=-6.135254D-01 MO Center= 1.0D-01, -7.2D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218611 7 C px 85 -0.185162 10 O py - 48 -0.168068 6 C px 11 0.152111 2 C s + 57 0.218612 7 C px 85 -0.185162 10 O py + 48 -0.168067 6 C px 11 0.152111 2 C s Vector 25 Occ=2.000000D+00 E=-5.916235D-01 MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.195955 13 O py 85 -0.186941 10 O py - 58 -0.185972 7 C py 94 0.174412 11 C py - 48 0.156098 6 C px + 112 -0.195955 13 O py 85 0.186941 10 O py + 58 0.185972 7 C py 94 -0.174412 11 C py + 48 -0.156098 6 C px Vector 26 Occ=2.000000D+00 E=-5.324702D-01 MO Center= 1.4D-01, -1.1D+00, -8.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197718 11 C py 22 0.194140 3 C py - 13 -0.185682 2 C py 85 -0.186461 10 O py - 124 -0.161072 17 H s 6 0.152292 1 C s - 48 0.151000 6 C px + 94 -0.197718 11 C py 22 -0.194140 3 C py + 13 0.185682 2 C py 85 0.186461 10 O py + 124 0.161072 17 H s 6 -0.152292 1 C s + 48 -0.151000 6 C px - Vector 27 Occ=2.000000D+00 E=-5.099587D-01 + Vector 27 Occ=2.000000D+00 E=-5.099586D-01 MO Center= 2.6D-01, -7.4D-01, -2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212781 8 O s 30 0.194766 4 C px + 69 0.212780 8 O s 30 0.194766 4 C px 57 -0.190532 7 C px 111 -0.168574 13 O px 4 -0.163998 1 C py 12 0.157898 2 C px @@ -13364,7 +13373,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.289650 12 C py 41 0.217915 5 C pz - 76 0.209226 9 O py 40 -0.198301 5 C py + 76 0.209226 9 O py 40 -0.198300 5 C py 105 0.172036 12 C s 101 0.166972 12 C s 78 -0.165683 9 O s @@ -13374,7 +13383,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 30 0.205625 4 C px 51 0.164633 6 C s 85 -0.159295 10 O py 126 0.160022 18 H s - 97 -0.158616 11 C px 31 -0.151482 4 C py + 97 -0.158615 11 C px 31 -0.151482 4 C py Vector 30 Occ=2.000000D+00 E=-4.734681D-01 MO Center= 2.9D-01, 5.5D-01, 2.1D-01, r^2= 6.1D+00 @@ -13397,14 +13406,14 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.227988 5 C px 102 0.203355 12 C px - 69 0.162163 8 O s 75 0.160909 9 O px + 69 0.162164 8 O s 75 0.160909 9 O px Vector 33 Occ=2.000000D+00 E=-4.538656D-01 MO Center= -1.2D+00, 7.1D-02, 2.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.288766 11 C pz 86 0.268724 10 O pz - 68 0.252235 8 O pz 90 0.170749 10 O pz + 95 0.288767 11 C pz 86 0.268724 10 O pz + 68 0.252236 8 O pz 90 0.170749 10 O pz 99 0.161103 11 C pz Vector 34 Occ=2.000000D+00 E=-4.502216D-01 @@ -13412,32 +13421,32 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.233353 1 C py 12 0.228013 2 C px - 122 0.193658 16 H s 13 0.192529 2 C py + 122 0.193657 16 H s 13 0.192530 2 C py 3 0.174842 1 C px 120 -0.170282 15 H s - 49 -0.169110 6 C py 123 0.150332 16 H s + 49 -0.169111 6 C py 123 0.150332 16 H s Vector 35 Occ=2.000000D+00 E=-4.179989D-01 - MO Center= 4.4D-01, 2.6D+00, 1.7D-03, r^2= 6.6D+00 + MO Center= 4.4D-01, 2.6D+00, 1.8D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.327728 5 C pz 130 0.259050 20 H s 131 0.211075 20 H s 40 0.208795 5 C py - Vector 36 Occ=2.000000D+00 E=-4.090147D-01 + Vector 36 Occ=2.000000D+00 E=-4.090148D-01 MO Center= 4.4D-01, 5.1D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.277703 9 O pz 104 -0.199905 12 C pz - 113 0.189533 13 O pz 22 0.179148 3 C py + 113 0.189534 13 O pz 22 0.179149 3 C py 81 0.155237 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.037150D-01 + Vector 37 Occ=2.000000D+00 E=-4.037149D-01 MO Center= -1.1D+00, 4.5D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.279869 10 O px 66 0.274075 8 O px + 84 0.279869 10 O px 66 0.274076 8 O px 53 -0.180113 6 C py 87 0.177311 10 O s - 85 0.175358 10 O py 97 0.169076 11 C px + 85 0.175359 10 O py 97 0.169077 11 C px 70 0.165723 8 O px 93 -0.159043 11 C px 88 0.152213 10 O px @@ -13446,14 +13455,14 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.247519 13 O px 39 -0.234874 5 C px - 21 -0.223122 3 C px 30 0.204670 4 C px + 21 -0.223122 3 C px 30 0.204671 4 C px 3 0.192337 1 C px 115 0.151226 13 O px - Vector 39 Occ=2.000000D+00 E=-3.828508D-01 + Vector 39 Occ=2.000000D+00 E=-3.828507D-01 MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.215677 4 C py 4 0.195211 1 C py + 31 0.215676 4 C py 4 0.195212 1 C py 22 -0.189630 3 C py 23 0.168458 3 C pz 13 -0.164605 2 C py 14 0.165332 2 C pz 124 0.159328 17 H s @@ -13465,72 +13474,72 @@ aspirin 75 0.295475 9 O px 102 0.198404 12 C px 79 0.187233 9 O px 57 -0.183880 7 C px 30 -0.169446 4 C px 3 -0.163740 1 C px - 21 0.163280 3 C px 39 -0.155002 5 C px + 21 0.163279 3 C px 39 -0.155002 5 C px Vector 41 Occ=2.000000D+00 E=-3.639794D-01 MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.276894 13 O pz 117 0.190527 13 O pz + 113 0.276893 13 O pz 117 0.190527 13 O pz 5 -0.184762 1 C pz 32 -0.185648 4 C pz 112 -0.168887 13 O py 49 -0.153904 6 C py - 77 0.154023 9 O pz + 77 0.154022 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.252854D-01 + Vector 42 Occ=2.000000D+00 E=-3.252853D-01 MO Center= -1.8D+00, 1.3D-01, -4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.441402 10 O pz 68 -0.378501 8 O pz - 90 0.346590 10 O pz 72 -0.267142 8 O pz - 111 0.180039 13 O px + 90 0.346589 10 O pz 72 -0.267141 8 O pz + 111 0.180040 13 O px - Vector 43 Occ=2.000000D+00 E=-3.125015D-01 + Vector 43 Occ=2.000000D+00 E=-3.125016D-01 MO Center= 4.1D-01, 8.5D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.450697 13 O px 75 -0.347191 9 O px - 115 0.333995 13 O px 79 -0.246962 9 O px - 86 -0.186847 10 O pz + 111 0.450697 13 O px 75 -0.347190 9 O px + 115 0.333994 13 O px 79 -0.246962 9 O px + 86 -0.186848 10 O pz Vector 44 Occ=2.000000D+00 E=-2.885392D-01 MO Center= -1.9D+00, -2.6D-01, 3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.447002 8 O py 71 0.295152 8 O py - 66 -0.284120 8 O px 51 0.252942 6 C s - 76 -0.249617 9 O py 85 0.212304 10 O py - 98 0.205920 11 C py 89 0.203740 10 O py - 52 -0.177646 6 C px 87 -0.177191 10 O s + 67 0.447000 8 O py 71 0.295150 8 O py + 66 -0.284119 8 O px 51 0.252941 6 C s + 76 -0.249622 9 O py 85 0.212304 10 O py + 98 0.205919 11 C py 89 0.203740 10 O py + 52 -0.177645 6 C px 87 -0.177190 10 O s - Vector 45 Occ=2.000000D+00 E=-2.844687D-01 + Vector 45 Occ=2.000000D+00 E=-2.844688D-01 MO Center= -4.0D-02, 1.0D+00, 7.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.496691 9 O py 80 0.322273 9 O py - 67 0.221532 8 O py 42 -0.206604 5 C s - 114 0.192550 13 O s 107 0.158447 12 C py + 76 0.496689 9 O py 80 0.322272 9 O py + 67 0.221536 8 O py 42 -0.206603 5 C s + 114 0.192549 13 O s 107 0.158446 12 C py Vector 46 Occ=2.000000D+00 E=-2.736085D-01 MO Center= 4.0D-01, -1.4D+00, -4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318677 6 C pz 32 -0.290630 4 C pz - 14 -0.242967 2 C pz 5 0.234344 1 C pz - 54 0.234540 6 C pz 68 -0.220787 8 O pz - 36 -0.206580 4 C pz 18 -0.169778 2 C pz - 72 -0.162097 8 O pz 9 0.152466 1 C pz + 50 -0.318677 6 C pz 32 0.290630 4 C pz + 14 0.242967 2 C pz 5 -0.234345 1 C pz + 54 -0.234540 6 C pz 68 0.220787 8 O pz + 36 0.206580 4 C pz 18 0.169778 2 C pz + 72 0.162097 8 O pz 9 -0.152466 1 C pz Vector 47 Occ=2.000000D+00 E=-2.610511D-01 MO Center= 7.5D-01, -9.0D-01, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.292442 3 C pz 59 -0.287354 7 C pz - 113 0.246450 13 O pz 14 -0.220148 2 C pz + 113 0.246450 13 O pz 14 -0.220147 2 C pz 27 0.211806 3 C pz 117 0.201809 13 O pz 5 0.194370 1 C pz 63 -0.173998 7 C pz - 18 -0.167424 2 C pz 76 0.155321 9 O py + 18 -0.167423 2 C pz 76 0.155321 9 O py - Vector 48 Occ=0.000000D+00 E=-6.457058D-02 + Vector 48 Occ=0.000000D+00 E=-6.457057D-02 MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -13540,7 +13549,7 @@ aspirin 9 -0.251209 1 C pz 99 0.247354 11 C pz 59 -0.230714 7 C pz 63 -0.225924 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.911540D-02 + Vector 49 Occ=0.000000D+00 E=-1.911535D-02 MO Center= 8.0D-01, -7.7D-01, 5.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -13550,259 +13559,259 @@ aspirin 5 0.286341 1 C pz 102 0.264721 12 C px 23 -0.261607 3 C pz 106 0.234891 12 C px - Vector 50 Occ=0.000000D+00 E=-6.038226D-03 + Vector 50 Occ=0.000000D+00 E=-6.038178D-03 MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.497694 12 C px 106 0.416667 12 C px 79 -0.351873 9 O px 75 -0.347849 9 O px 129 0.318785 19 H s 133 -0.299557 21 H s - 15 0.217042 2 C s 27 0.214215 3 C pz + 15 0.217042 2 C s 27 0.214216 3 C pz 63 0.213436 7 C pz 111 -0.203367 13 O px - Vector 51 Occ=0.000000D+00 E= 3.933745D-02 + Vector 51 Occ=0.000000D+00 E= 3.933746D-02 MO Center= -2.6D-01, -1.2D+00, -2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.452775 4 C pz 95 -0.448855 11 C pz 99 -0.432331 11 C pz 27 -0.330627 3 C pz - 54 0.316118 6 C pz 18 -0.309518 2 C pz + 54 0.316117 6 C pz 18 -0.309518 2 C pz 32 0.290773 4 C pz 72 0.276856 8 O pz 50 0.259631 6 C pz 68 0.254510 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.914282D-02 + Vector 52 Occ=0.000000D+00 E= 5.914286D-02 MO Center= -2.5D+00, 1.1D+00, -1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327398 14 H s 87 -0.826481 10 O s - 96 0.506365 11 C s 52 0.438009 6 C px - 88 0.439793 10 O px 60 -0.376503 7 C s - 42 -0.359928 5 C s 129 0.353624 19 H s + 119 1.327397 14 H s 87 -0.826481 10 O s + 96 0.506367 11 C s 52 0.438010 6 C px + 88 0.439793 10 O px 60 -0.376504 7 C s + 42 -0.359928 5 C s 129 0.353623 19 H s 51 -0.277226 6 C s 84 0.274093 10 O px - Vector 53 Occ=0.000000D+00 E= 8.469076D-02 + Vector 53 Occ=0.000000D+00 E= 8.469085D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.967410 18 H s 123 0.825976 16 H s - 33 -0.803306 4 C s 125 0.738936 17 H s - 24 -0.665598 3 C s 42 0.551683 5 C s - 121 0.498371 15 H s 15 -0.481902 2 C s - 114 0.457762 13 O s 6 -0.438420 1 C s + 127 0.967412 18 H s 123 0.825979 16 H s + 33 -0.803308 4 C s 125 0.738937 17 H s + 24 -0.665598 3 C s 42 0.551680 5 C s + 121 0.498370 15 H s 15 -0.481904 2 C s + 114 0.457760 13 O s 6 -0.438419 1 C s Vector 54 Occ=0.000000D+00 E= 1.108792D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.119818 5 C s 133 -1.138240 21 H s - 131 -0.979850 20 H s 129 -0.812213 19 H s - 105 -0.644783 12 C s 114 0.453766 13 O s - 123 -0.401538 16 H s 125 -0.403463 17 H s - 119 0.353970 14 H s 127 -0.318636 18 H s + 42 2.119820 5 C s 133 -1.138243 21 H s + 131 -0.979850 20 H s 129 -0.812216 19 H s + 105 -0.644782 12 C s 114 0.453765 13 O s + 123 -0.401539 16 H s 125 -0.403458 17 H s + 119 0.353969 14 H s 127 -0.318632 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282278D-01 + Vector 55 Occ=0.000000D+00 E= 1.282280D-01 MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.030981 17 H s 133 -0.791747 21 H s - 129 -0.754250 19 H s 24 -0.718349 3 C s - 45 -0.710147 5 C pz 114 -0.580784 13 O s - 131 0.559518 20 H s 26 0.495880 3 C py - 42 0.490311 5 C s 127 0.460188 18 H s + 125 1.030987 17 H s 133 -0.791743 21 H s + 129 -0.754244 19 H s 24 -0.718354 3 C s + 45 -0.710146 5 C pz 114 -0.580784 13 O s + 131 0.559526 20 H s 26 0.495882 3 C py + 42 0.490301 5 C s 127 0.460186 18 H s - Vector 56 Occ=0.000000D+00 E= 1.407980D-01 + Vector 56 Occ=0.000000D+00 E= 1.407981D-01 MO Center= 1.0D+00, -1.2D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.263772 16 H s 24 1.001029 3 C s - 121 -0.954003 15 H s 15 -0.917827 2 C s - 125 -0.842580 17 H s 33 -0.655494 4 C s - 127 0.631094 18 H s 6 0.600412 1 C s - 7 -0.585583 1 C px 129 -0.539830 19 H s + 123 1.263767 16 H s 24 1.001026 3 C s + 121 -0.954000 15 H s 15 -0.917826 2 C s + 125 -0.842577 17 H s 33 -0.655492 4 C s + 127 0.631093 18 H s 6 0.600411 1 C s + 7 -0.585581 1 C px 129 -0.539835 19 H s Vector 57 Occ=0.000000D+00 E= 1.502649D-01 MO Center= 4.5D-01, -8.3D-01, -3.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.740188 12 C s 131 -0.548194 20 H s - 54 0.523225 6 C pz 127 -0.486428 18 H s - 9 -0.480444 1 C pz 33 0.481205 4 C s - 44 0.437742 5 C py 27 0.429663 3 C pz + 105 0.740188 12 C s 131 -0.548184 20 H s + 54 0.523225 6 C pz 127 -0.486432 18 H s + 9 -0.480443 1 C pz 33 0.481207 4 C s + 44 0.437739 5 C py 27 0.429663 3 C pz 36 -0.397716 4 C pz 18 0.374585 2 C pz - Vector 58 Occ=0.000000D+00 E= 1.594926D-01 + Vector 58 Occ=0.000000D+00 E= 1.594927D-01 MO Center= 6.2D-01, 1.4D+00, 6.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.373811 20 H s 6 -0.768538 1 C s - 133 -0.753770 21 H s 127 -0.743920 18 H s - 121 0.699070 15 H s 44 -0.656378 5 C py - 45 -0.628235 5 C pz 96 0.626068 11 C s - 15 -0.550154 2 C s 33 0.514278 4 C s + 131 1.373812 20 H s 6 -0.768538 1 C s + 133 -0.753768 21 H s 127 -0.743921 18 H s + 121 0.699070 15 H s 44 -0.656383 5 C py + 45 -0.628233 5 C pz 96 0.626069 11 C s + 15 -0.550150 2 C s 33 0.514278 4 C s - Vector 59 Occ=0.000000D+00 E= 1.671701D-01 + Vector 59 Occ=0.000000D+00 E= 1.671700D-01 MO Center= 1.7D+00, -1.2D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.409582 18 H s 123 -1.091410 16 H s - 129 0.967658 19 H s 16 0.954375 2 C px - 34 -0.926796 4 C px 33 -0.872292 4 C s - 43 0.795712 5 C px 6 0.789690 1 C s - 125 -0.734796 17 H s 133 -0.707980 21 H s + 127 1.409588 18 H s 123 -1.091420 16 H s + 129 0.967646 19 H s 16 0.954384 2 C px + 34 -0.926801 4 C px 33 -0.872295 4 C s + 43 0.795701 5 C px 6 0.789690 1 C s + 125 -0.734806 17 H s 133 -0.707967 21 H s Vector 60 Occ=0.000000D+00 E= 1.728113D-01 MO Center= 7.9D-01, 1.9D+00, -5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.225102 19 H s 133 -1.077571 21 H s - 43 0.978430 5 C px 123 0.881513 16 H s - 127 -0.648853 18 H s 16 -0.644025 2 C px - 125 0.562493 17 H s 105 0.557334 12 C s - 44 0.545611 5 C py 62 0.526414 7 C py + 129 1.225113 19 H s 133 -1.077581 21 H s + 43 0.978440 5 C px 123 0.881503 16 H s + 127 -0.648839 18 H s 16 -0.644017 2 C px + 125 0.562486 17 H s 105 0.557330 12 C s + 44 0.545608 5 C py 62 0.526408 7 C py - Vector 61 Occ=0.000000D+00 E= 1.834520D-01 + Vector 61 Occ=0.000000D+00 E= 1.834521D-01 MO Center= -3.7D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.452491 15 H s 125 -1.131080 17 H s - 15 -1.058546 2 C s 60 1.002549 7 C s - 105 0.968852 12 C s 24 0.909866 3 C s - 8 0.788641 1 C py 26 -0.777491 3 C py - 7 0.703665 1 C px 35 0.672810 4 C py + 121 1.452492 15 H s 125 -1.131076 17 H s + 15 -1.058549 2 C s 60 1.002546 7 C s + 105 0.968857 12 C s 24 0.909865 3 C s + 8 0.788639 1 C py 26 -0.777487 3 C py + 7 0.703664 1 C px 35 0.672809 4 C py Vector 62 Occ=0.000000D+00 E= 2.151944D-01 MO Center= -1.1D+00, -1.2D-01, -3.0D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.071402 11 C s 6 1.217464 1 C s - 105 0.982624 12 C s 52 0.863204 6 C px - 33 -0.807763 4 C s 121 -0.762046 15 H s - 51 -0.645280 6 C s 89 0.612490 10 O py - 87 -0.562347 10 O s 25 0.509521 3 C px + 96 2.071402 11 C s 6 1.217467 1 C s + 105 0.982621 12 C s 52 0.863205 6 C px + 33 -0.807765 4 C s 121 -0.762048 15 H s + 51 -0.645282 6 C s 89 0.612491 10 O py + 87 -0.562346 10 O s 25 0.509522 3 C px - Vector 63 Occ=0.000000D+00 E= 2.286237D-01 + Vector 63 Occ=0.000000D+00 E= 2.286238D-01 MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.043766 12 C s 42 -1.336660 5 C s - 44 1.045275 5 C py 96 -0.856222 11 C s - 24 -0.847467 3 C s 45 -0.752197 5 C pz - 107 0.732292 12 C py 15 0.577402 2 C s - 60 -0.560013 7 C s 116 -0.521326 13 O py + 105 2.043766 12 C s 42 -1.336662 5 C s + 44 1.045273 5 C py 96 -0.856217 11 C s + 24 -0.847468 3 C s 45 -0.752201 5 C pz + 107 0.732293 12 C py 15 0.577403 2 C s + 60 -0.560009 7 C s 116 -0.521326 13 O py - Vector 64 Occ=0.000000D+00 E= 2.401296D-01 + Vector 64 Occ=0.000000D+00 E= 2.401294D-01 MO Center= 1.2D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.172325 7 C s 33 -1.046748 4 C s - 51 -1.006085 6 C s 16 0.982901 2 C px - 26 0.957542 3 C py 125 0.840229 17 H s - 62 -0.714443 7 C py 17 -0.683136 2 C py - 98 -0.678139 11 C py 69 -0.620813 8 O s + 60 2.172328 7 C s 33 -1.046744 4 C s + 51 -1.006085 6 C s 16 0.982900 2 C px + 26 0.957542 3 C py 125 0.840230 17 H s + 62 -0.714441 7 C py 17 -0.683133 2 C py + 98 -0.678139 11 C py 69 -0.620814 8 O s Vector 65 Occ=0.000000D+00 E= 2.692507D-01 MO Center= 4.2D-01, 1.1D+00, 7.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.537081 12 C py 42 -1.421224 5 C s - 44 0.993298 5 C py 6 0.766179 1 C s - 53 0.755636 6 C py 24 0.716143 3 C s - 78 0.705882 9 O s 8 0.673666 1 C py - 45 -0.617028 5 C pz 123 0.608208 16 H s + 107 -1.537083 12 C py 42 1.421226 5 C s + 44 -0.993298 5 C py 6 -0.766173 1 C s + 53 -0.755636 6 C py 24 -0.716148 3 C s + 78 -0.705879 9 O s 8 -0.673666 1 C py + 45 0.617033 5 C pz 123 -0.608207 16 H s Vector 66 Occ=0.000000D+00 E= 2.806313D-01 MO Center= 3.6D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.980614 4 C s 6 -1.465077 1 C s - 25 -1.395607 3 C px 96 1.113460 11 C s - 17 1.008951 2 C py 34 -0.970322 4 C px - 69 -0.869409 8 O s 97 -0.845307 11 C px - 51 0.804870 6 C s 7 -0.632335 1 C px + 33 1.980615 4 C s 6 -1.465075 1 C s + 25 -1.395606 3 C px 96 1.113466 11 C s + 17 1.008953 2 C py 34 -0.970324 4 C px + 69 -0.869408 8 O s 97 -0.845304 11 C px + 51 0.804865 6 C s 7 -0.632335 1 C px - Vector 67 Occ=0.000000D+00 E= 3.124927D-01 + Vector 67 Occ=0.000000D+00 E= 3.124926D-01 MO Center= 6.1D-01, -3.9D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.313585 3 C s 108 1.507253 12 C pz - 78 -1.319153 9 O s 7 -1.281969 1 C px - 53 1.104139 6 C py 8 1.085348 1 C py - 26 1.011497 3 C py 35 0.921706 4 C py - 34 0.909327 4 C px 60 -0.850769 7 C s + 24 2.313579 3 C s 108 1.507259 12 C pz + 78 -1.319157 9 O s 7 -1.281969 1 C px + 53 1.104132 6 C py 8 1.085340 1 C py + 26 1.011497 3 C py 35 0.921707 4 C py + 34 0.909323 4 C px 60 -0.850764 7 C s - Vector 68 Occ=0.000000D+00 E= 3.162783D-01 + Vector 68 Occ=0.000000D+00 E= 3.162784D-01 MO Center= 6.9D-01, -1.2D+00, -2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.494120 2 C s 35 -1.523738 4 C py - 6 1.218268 1 C s 97 -1.177888 11 C px - 24 -1.098524 3 C s 16 -1.020989 2 C px - 61 -1.013329 7 C px 52 -0.962245 6 C px - 8 0.943204 1 C py 51 -0.938849 6 C s + 15 2.494116 2 C s 35 -1.523736 4 C py + 6 1.218266 1 C s 97 -1.177891 11 C px + 24 -1.098523 3 C s 16 -1.020987 2 C px + 61 -1.013325 7 C px 52 -0.962245 6 C px + 8 0.943201 1 C py 51 -0.938842 6 C s Vector 69 Occ=0.000000D+00 E= 3.373227D-01 MO Center= 3.9D-01, 3.6D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.176375 7 C s 108 1.938736 12 C pz - 53 -1.514773 6 C py 8 -1.493309 1 C py - 51 1.432361 6 C s 78 -1.318971 9 O s - 6 -1.075388 1 C s 24 -1.012361 3 C s - 116 0.905265 13 O py 17 -0.850848 2 C py + 60 2.176376 7 C s 108 1.938732 12 C pz + 53 -1.514776 6 C py 8 -1.493313 1 C py + 51 1.432362 6 C s 78 -1.318967 9 O s + 6 -1.075386 1 C s 24 -1.012363 3 C s + 116 0.905265 13 O py 17 -0.850847 2 C py Vector 70 Occ=0.000000D+00 E= 3.592075D-01 MO Center= -3.3D-01, -7.1D-01, -9.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.927639 6 C s 97 -1.973940 11 C px - 33 -1.681763 4 C s 52 -1.498020 6 C px - 17 -1.463076 2 C py 96 -1.430459 11 C s - 61 1.131702 7 C px 53 0.815121 6 C py - 60 0.702680 7 C s 35 -0.675582 4 C py + 51 2.927642 6 C s 97 -1.973941 11 C px + 33 -1.681759 4 C s 52 -1.498017 6 C px + 17 -1.463076 2 C py 96 -1.430450 11 C s + 61 1.131703 7 C px 53 0.815114 6 C py + 60 0.702688 7 C s 35 -0.675581 4 C py - Vector 71 Occ=0.000000D+00 E= 3.931350D-01 + Vector 71 Occ=0.000000D+00 E= 3.931349D-01 MO Center= 1.5D-01, -1.1D+00, -4.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.272662 1 C s 60 -2.184367 7 C s - 51 1.999891 6 C s 25 1.986732 3 C px - 98 -1.374129 11 C py 69 -1.304909 8 O s - 35 1.269582 4 C py 52 1.253257 6 C px - 61 1.197572 7 C px 53 1.090755 6 C py + 6 2.272658 1 C s 60 -2.184371 7 C s + 51 1.999889 6 C s 25 1.986733 3 C px + 98 -1.374130 11 C py 69 -1.304908 8 O s + 35 1.269585 4 C py 52 1.253261 6 C px + 61 1.197572 7 C px 53 1.090751 6 C py Vector 72 Occ=0.000000D+00 E= 4.913628D-01 MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.438146 1 C s 53 2.307742 6 C py - 15 -2.286735 2 C s 24 -2.008575 3 C s - 33 1.989209 4 C s 8 1.721064 1 C py - 16 1.682439 2 C px 34 -1.665429 4 C px - 62 -1.641757 7 C py 26 -1.491929 3 C py + 6 2.438144 1 C s 53 2.307734 6 C py + 15 -2.286742 2 C s 24 -2.008572 3 C s + 33 1.989208 4 C s 8 1.721056 1 C py + 16 1.682440 2 C px 34 -1.665424 4 C px + 62 -1.641761 7 C py 26 -1.491927 3 C py - Vector 73 Occ=0.000000D+00 E= 4.994338D-01 + Vector 73 Occ=0.000000D+00 E= 4.994340D-01 MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.193182 6 C py 6 2.049157 1 C s - 15 -1.900715 2 C s 24 -1.713874 3 C s - 8 1.693747 1 C py 61 1.696213 7 C px - 34 -1.656367 4 C px 33 1.592758 4 C s - 16 1.520983 2 C px 26 -1.346151 3 C py + 53 2.193187 6 C py 6 2.049173 1 C s + 15 -1.900738 2 C s 24 -1.713887 3 C s + 8 1.693749 1 C py 61 1.696213 7 C px + 34 -1.656374 4 C px 33 1.592771 4 C s + 16 1.520995 2 C px 26 -1.346161 3 C py Vector 74 Occ=0.000000D+00 E= 5.129477D-01 MO Center= 2.3D-01, 1.3D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.561676 6 C px 6 -1.396439 1 C s - 33 -1.356379 4 C s 15 1.253851 2 C s - 60 -1.259358 7 C s 7 -1.229357 1 C px - 24 1.221591 3 C s 35 -1.168497 4 C py - 62 1.082525 7 C py 26 0.918689 3 C py + 52 1.561668 6 C px 6 -1.396426 1 C s + 33 -1.356371 4 C s 15 1.253839 2 C s + 60 -1.259357 7 C s 7 -1.229349 1 C px + 24 1.221579 3 C s 35 -1.168496 4 C py + 62 1.082516 7 C py 26 0.918681 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264765440 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -13815,13 +13824,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01971258 y = -0.01716639 z = 0.07940386 + x = -0.01971283 y = -0.01716618 z = 0.07940434 moments of inertia (a.u.) ------------------ - 2479.175469247712 61.795919127198 49.571895350476 - 61.795919127198 1595.298316252577 -47.226015923061 - 49.571895350476 -47.226015923061 3682.881836828929 + 2479.173852507110 61.796248824907 49.572747079971 + 61.796248824907 1595.298632743862 -47.225967915428 + 49.572747079971 -47.225967915428 3682.880839040009 Multipole analysis of the density --------------------------------- @@ -13830,16 +13839,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.648195 -0.644748 -0.644748 1.937690 - 1 0 1 0 0.243351 -0.400564 -0.400564 1.044478 - 1 0 0 1 -0.751366 -3.243538 -3.243538 5.735710 + 1 1 0 0 0.648196 -0.644736 -0.644736 1.937669 + 1 0 1 0 0.243351 -0.400572 -0.400572 1.044495 + 1 0 0 1 -0.751365 -3.243558 -3.243558 5.735751 - 2 2 0 0 -51.995154 -402.484062 -402.484062 752.972970 - 2 1 1 0 -6.684817 19.231280 19.231280 -45.147378 - 2 1 0 1 -0.175443 14.552543 14.552543 -29.280529 - 2 0 2 0 -44.804058 -661.858596 -661.858596 1278.913135 - 2 0 1 1 -3.009548 -7.245657 -7.245657 11.481766 - 2 0 0 2 -60.315350 -81.710707 -81.710707 103.106065 + 2 2 0 0 -51.995133 -402.484188 -402.484188 752.973243 + 2 1 1 0 -6.684808 19.231360 19.231360 -45.147527 + 2 1 0 1 -0.175440 14.552765 14.552765 -29.280971 + 2 0 2 0 -44.804073 -661.858184 -661.858184 1278.912294 + 2 0 1 1 -3.009538 -7.245644 -7.245644 11.481749 + 2 0 0 2 -60.315347 -81.710669 -81.710669 103.105991 Parallel integral file used 505 records with 0 large values @@ -13863,39 +13872,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.631992 -4.377291 0.359579 0.000414 -0.000240 0.000223 - 2 C 3.747654 -1.645473 -0.670914 -0.000207 0.000335 -0.000013 - 3 C 1.689199 -5.614904 0.296535 0.000336 0.000200 0.000003 - 4 C 3.890779 -4.242838 -0.224668 -0.000309 -0.000607 0.000078 - 5 C 0.835046 6.572420 -0.557533 0.000182 -0.000153 -0.000705 - 6 C -0.825876 -1.758109 -0.092368 -0.000595 0.000568 -0.000460 - 7 C 1.417031 -0.413980 -0.604542 0.000762 0.000031 -0.000028 - 8 O -5.331488 -1.959055 0.458519 0.000112 0.000095 -0.000220 - 9 O 0.973365 3.517372 2.907243 0.000418 -0.000043 0.000272 - 10 O -3.593788 1.863157 -0.443873 -0.000082 -0.000273 -0.000014 - 11 C -3.408891 -0.697187 0.012488 -0.000092 -0.000009 0.000341 - 12 C 1.050638 4.022786 0.649335 -0.000526 0.000229 -0.000498 + 1 C -0.631993 -4.377290 0.359576 0.000414 -0.000240 0.000223 + 2 C 3.747656 -1.645471 -0.670912 -0.000207 0.000335 -0.000013 + 3 C 1.689198 -5.614903 0.296532 0.000336 0.000200 0.000003 + 4 C 3.890780 -4.242837 -0.224668 -0.000309 -0.000607 0.000078 + 5 C 0.835047 6.572417 -0.557536 0.000182 -0.000153 -0.000705 + 6 C -0.825875 -1.758107 -0.092369 -0.000595 0.000569 -0.000460 + 7 C 1.417033 -0.413979 -0.604542 0.000762 0.000031 -0.000027 + 8 O -5.331487 -1.959056 0.458522 0.000112 0.000096 -0.000220 + 9 O 0.973361 3.517370 2.907243 0.000418 -0.000043 0.000272 + 10 O -3.593792 1.863158 -0.443867 -0.000083 -0.000273 -0.000014 + 11 C -3.408891 -0.697187 0.012491 -0.000092 -0.000010 0.000341 + 12 C 1.050636 4.022785 0.649335 -0.000526 0.000229 -0.000498 13 O 1.431872 2.176047 -1.223907 -0.000149 -0.000388 0.000079 - 14 H -5.372533 2.366572 -0.285522 0.000099 0.000036 0.000139 - 15 H -2.363254 -5.397937 0.753152 -0.000180 -0.000037 -0.000027 - 16 H 5.420510 -0.539127 -1.079718 -0.000077 0.000055 0.000077 - 17 H 1.782554 -7.631747 0.645086 -0.000051 -0.000035 -0.000119 - 18 H 5.711160 -5.184156 -0.276448 0.000018 -0.000003 0.000089 - 19 H -0.762230 6.573064 -1.868898 -0.000008 -0.000029 0.000242 - 20 H 0.557058 8.003956 0.898197 -0.000108 0.000168 0.000084 - 21 H 2.543216 7.001140 -1.641465 0.000044 0.000099 0.000458 + 14 H -5.372537 2.366573 -0.285515 0.000099 0.000037 0.000139 + 15 H -2.363254 -5.397935 0.753148 -0.000180 -0.000037 -0.000027 + 16 H 5.420512 -0.539124 -1.079714 -0.000077 0.000055 0.000077 + 17 H 1.782553 -7.631746 0.645082 -0.000051 -0.000035 -0.000119 + 18 H 5.711161 -5.184155 -0.276447 0.000018 -0.000003 0.000089 + 19 H -0.762226 6.573058 -1.868904 -0.000008 -0.000029 0.000242 + 20 H 0.557056 8.003955 0.898193 -0.000108 0.000168 0.000084 + 21 H 2.543219 7.001135 -1.641464 0.000044 0.000099 0.000458 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.53 | + | CPU | 0.07 | 16.14 | ---------------------------------------- - | WALL | 0.07 | 17.52 | + | WALL | 0.07 | 16.14 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -648.49560128 -2.2D-05 0.00046 0.00011 0.01437 0.04042 1061.1 +@ 8 -648.49560128 -2.2D-05 0.00046 0.00011 0.01437 0.04044 1063.8 ok @@ -13923,83 +13932,83 @@ rate(mb/s): 0.00e+00 0.00e+00 14 Stretch 6 7 1.41000 0.00019 15 Stretch 6 11 1.47872 -0.00008 16 Stretch 7 13 1.40925 -0.00010 - 17 Stretch 8 11 1.23963 -0.00018 + 17 Stretch 8 11 1.23963 -0.00019 18 Stretch 9 12 1.22508 0.00026 19 Stretch 10 11 1.37970 -0.00026 20 Stretch 10 14 0.98183 -0.00007 21 Stretch 12 13 1.40654 0.00008 22 Bend 1 3 4 119.65779 0.00004 - 23 Bend 1 3 17 119.94146 -0.00004 - 24 Bend 1 6 7 117.84940 -0.00016 - 25 Bend 1 6 11 115.72359 -0.00002 + 23 Bend 1 3 17 119.94144 -0.00004 + 24 Bend 1 6 7 117.84938 -0.00016 + 25 Bend 1 6 11 115.72351 -0.00002 26 Bend 2 4 3 119.90034 0.00004 - 27 Bend 2 4 18 119.72013 -0.00001 - 28 Bend 2 7 6 120.88124 -0.00003 - 29 Bend 2 7 13 116.32386 0.00015 - 30 Bend 3 1 6 121.49246 0.00007 - 31 Bend 3 1 15 121.06101 0.00000 + 27 Bend 2 4 18 119.72014 -0.00001 + 28 Bend 2 7 6 120.88129 -0.00003 + 29 Bend 2 7 13 116.32388 0.00015 + 30 Bend 3 1 6 121.49244 0.00007 + 31 Bend 3 1 15 121.06103 0.00000 32 Bend 3 4 18 120.37902 -0.00003 - 33 Bend 4 2 7 120.21807 0.00004 - 34 Bend 4 2 16 121.42439 0.00002 - 35 Bend 4 3 17 120.40053 -0.00000 - 36 Bend 5 12 9 127.60891 -0.00005 - 37 Bend 5 12 13 109.66055 0.00014 + 33 Bend 4 2 7 120.21806 0.00004 + 34 Bend 4 2 16 121.42442 0.00002 + 35 Bend 4 3 17 120.40054 -0.00000 + 36 Bend 5 12 9 127.60901 -0.00005 + 37 Bend 5 12 13 109.66045 0.00014 38 Bend 6 1 15 117.44620 -0.00007 - 39 Bend 6 7 13 122.68440 -0.00012 + 39 Bend 6 7 13 122.68433 -0.00012 40 Bend 6 11 8 124.14412 0.00003 - 41 Bend 6 11 10 115.58285 -0.00002 - 42 Bend 7 2 16 118.35729 -0.00007 - 43 Bend 7 6 11 126.42642 0.00018 - 44 Bend 7 13 12 120.73186 0.00019 - 45 Bend 8 11 10 120.27160 -0.00001 + 41 Bend 6 11 10 115.58289 -0.00002 + 42 Bend 7 2 16 118.35728 -0.00007 + 43 Bend 7 6 11 126.42652 0.00018 + 44 Bend 7 13 12 120.73180 0.00019 + 45 Bend 8 11 10 120.27156 -0.00001 46 Bend 9 12 13 122.71532 -0.00009 - 47 Bend 11 10 14 108.63226 0.00003 - 48 Bend 12 5 19 109.26100 -0.00004 - 49 Bend 12 5 20 109.57381 0.00002 - 50 Bend 12 5 21 110.33383 -0.00002 - 51 Bend 19 5 20 110.10905 -0.00004 + 47 Bend 11 10 14 108.63234 0.00003 + 48 Bend 12 5 19 109.26096 -0.00004 + 49 Bend 12 5 20 109.57378 0.00002 + 50 Bend 12 5 21 110.33380 -0.00002 + 51 Bend 19 5 20 110.10911 -0.00004 52 Bend 19 5 21 107.80344 0.00015 - 53 Bend 20 5 21 109.73761 -0.00007 - 54 Torsion 1 3 4 2 0.16561 -0.00003 - 55 Torsion 1 3 4 18 179.90610 -0.00003 - 56 Torsion 1 6 7 2 0.27077 -0.00003 - 57 Torsion 1 6 7 13 176.30713 -0.00006 - 58 Torsion 1 6 11 8 -0.10034 -0.00009 - 59 Torsion 1 6 11 10 -179.66568 -0.00010 + 53 Bend 20 5 21 109.73766 -0.00007 + 54 Torsion 1 3 4 2 0.16559 -0.00003 + 55 Torsion 1 3 4 18 179.90609 -0.00003 + 56 Torsion 1 6 7 2 0.27070 -0.00003 + 57 Torsion 1 6 7 13 176.30702 -0.00006 + 58 Torsion 1 6 11 8 -0.10035 -0.00009 + 59 Torsion 1 6 11 10 -179.66570 -0.00010 60 Torsion 2 4 3 17 179.99413 -0.00004 - 61 Torsion 2 7 6 11 -179.43764 -0.00008 + 61 Torsion 2 7 6 11 -179.43774 -0.00008 62 Torsion 2 7 13 12 -108.33839 0.00003 - 63 Torsion 3 1 6 7 -0.24593 0.00000 - 64 Torsion 3 1 6 11 179.49364 0.00005 - 65 Torsion 3 4 2 7 -0.14037 0.00001 - 66 Torsion 3 4 2 16 -179.95605 0.00001 - 67 Torsion 4 2 7 6 -0.08243 0.00002 - 68 Torsion 4 2 7 13 -176.36079 0.00006 - 69 Torsion 4 3 1 6 0.03104 0.00003 - 70 Torsion 4 3 1 15 179.81756 0.00001 - 71 Torsion 5 12 13 7 -172.96181 0.00004 - 72 Torsion 6 1 3 17 -179.79828 0.00003 - 73 Torsion 6 7 2 16 179.73884 0.00002 - 74 Torsion 6 7 13 12 75.45665 0.00007 + 63 Torsion 3 1 6 7 -0.24590 0.00000 + 64 Torsion 3 1 6 11 179.49371 0.00005 + 65 Torsion 3 4 2 7 -0.14039 0.00001 + 66 Torsion 3 4 2 16 -179.95603 0.00001 + 67 Torsion 4 2 7 6 -0.08237 0.00002 + 68 Torsion 4 2 7 13 -176.36069 0.00006 + 69 Torsion 4 3 1 6 0.03105 0.00003 + 70 Torsion 4 3 1 15 179.81759 0.00001 + 71 Torsion 5 12 13 7 -172.96188 0.00004 + 72 Torsion 6 1 3 17 -179.79829 0.00003 + 73 Torsion 6 7 2 16 179.73886 0.00002 + 74 Torsion 6 7 13 12 75.45668 0.00007 75 Torsion 6 11 10 14 -178.60824 0.00008 - 76 Torsion 7 2 4 18 -179.88258 0.00001 - 77 Torsion 7 6 1 15 179.96014 0.00002 - 78 Torsion 7 6 11 8 179.61348 -0.00004 - 79 Torsion 7 6 11 10 0.04814 -0.00005 - 80 Torsion 7 13 12 9 8.35845 0.00012 + 76 Torsion 7 2 4 18 -179.88261 0.00001 + 77 Torsion 7 6 1 15 179.96015 0.00002 + 78 Torsion 7 6 11 8 179.61350 -0.00004 + 79 Torsion 7 6 11 10 0.04816 -0.00005 + 80 Torsion 7 13 12 9 8.35837 0.00012 81 Torsion 8 11 10 14 1.80829 0.00007 - 82 Torsion 9 12 5 19 -121.59728 -0.00003 - 83 Torsion 9 12 5 20 -0.88163 -0.00009 - 84 Torsion 9 12 5 21 120.04995 -0.00018 - 85 Torsion 11 6 1 15 -0.30029 0.00006 - 86 Torsion 11 6 7 13 -3.40128 -0.00011 - 87 Torsion 13 7 2 16 3.46048 0.00006 - 88 Torsion 13 12 5 19 59.80494 0.00006 - 89 Torsion 13 12 5 20 -179.47941 -0.00001 - 90 Torsion 13 12 5 21 -58.54782 -0.00009 - 91 Torsion 15 1 3 17 -0.01176 0.00002 - 92 Torsion 16 2 4 18 0.30174 0.00001 - 93 Torsion 17 3 4 18 -0.26538 -0.00004 + 82 Torsion 9 12 5 19 -121.59733 -0.00003 + 83 Torsion 9 12 5 20 -0.88166 -0.00009 + 84 Torsion 9 12 5 21 120.04994 -0.00018 + 85 Torsion 11 6 1 15 -0.30025 0.00006 + 86 Torsion 11 6 7 13 -3.40142 -0.00011 + 87 Torsion 13 7 2 16 3.46054 0.00006 + 88 Torsion 13 12 5 19 59.80488 0.00006 + 89 Torsion 13 12 5 20 -179.47945 -0.00001 + 90 Torsion 13 12 5 21 -58.54785 -0.00009 + 91 Torsion 15 1 3 17 -0.01175 0.00002 + 92 Torsion 16 2 4 18 0.30175 0.00001 + 93 Torsion 17 3 4 18 -0.26537 -0.00004 NWChem DFT Module @@ -14080,21 +14089,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1047.6 - Time prior to 1st pass: 1047.6 + Time after variat. SCF: 986.2 + Time prior to 1st pass: 986.2 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.954D+06 #integrals = 2.204D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -14103,21 +14112,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955850153 -1.43D+03 1.07D-04 8.62D-05 1066.0 - d= 0,ls=0.0,diis 2 -648.4956092180 -2.42D-05 2.02D-05 1.72D-06 1072.5 - d= 0,ls=0.0,diis 3 -648.4956092882 -7.02D-08 1.20D-05 3.07D-06 1079.0 - d= 0,ls=0.0,diis 4 -648.4956095974 -3.09D-07 3.66D-06 2.55D-07 1085.5 + d= 0,ls=0.0,diis 1 -648.4955849923 -1.43D+03 1.07D-04 8.62D-05 1005.3 + d= 0,ls=0.0,diis 2 -648.4956092176 -2.42D-05 2.03D-05 1.72D-06 1011.2 + d= 0,ls=0.0,diis 3 -648.4956092878 -7.03D-08 1.20D-05 3.07D-06 1017.0 + d= 0,ls=0.0,diis 4 -648.4956095973 -3.10D-07 3.66D-06 2.55D-07 1022.7 - Total DFT energy = -648.495609597410 - One electron energy = -2427.212026383128 - Coulomb energy = 1086.898151180114 - Exchange-Corr. energy = -86.121858439648 - Nuclear repulsion energy = 777.940124045251 + Total DFT energy = -648.495609597321 + One electron energy = -2427.211935337005 + Coulomb energy = 1086.898105482168 + Exchange-Corr. energy = -86.121858494879 + Nuclear repulsion energy = 777.940078752395 - Numeric. integr. density = 93.999965692036 + Numeric. integr. density = 93.999965693139 - Total iterative time = 38.0s + Total iterative time = 36.6s @@ -14134,27 +14143,27 @@ aspirin MO Center= -1.6D+00, 4.4D-01, -2.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.327765 10 O s 83 0.305539 10 O s + 87 0.327766 10 O s 83 0.305540 10 O s 92 0.214428 11 C s 65 0.204007 8 O s - 69 0.187567 8 O s 114 0.183606 13 O s - 110 0.151340 13 O s + 69 0.187567 8 O s 114 0.183605 13 O s + 110 0.151339 13 O s Vector 15 Occ=2.000000D+00 E=-1.113863D+00 MO Center= 4.9D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.328878 13 O s 110 0.292382 13 O s - 74 0.218783 9 O s 78 0.212933 9 O s - 101 0.208595 12 C s 87 -0.162996 10 O s - 83 -0.150639 10 O s + 74 0.218783 9 O s 78 0.212934 9 O s + 101 0.208596 12 C s 87 -0.162995 10 O s + 83 -0.150638 10 O s Vector 16 Occ=2.000000D+00 E=-1.039710D+00 MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352571 13 O s 74 -0.350227 9 O s - 78 -0.346357 9 O s 110 0.279446 13 O s - 104 -0.218166 12 C pz 73 0.158558 9 O s + 114 -0.352571 13 O s 74 0.350227 9 O s + 78 0.346357 9 O s 110 -0.279446 13 O s + 104 0.218166 12 C pz 73 -0.158558 9 O s Vector 17 Occ=2.000000D+00 E=-1.030320D+00 MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 @@ -14162,7 +14171,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 69 0.376812 8 O s 65 0.350869 8 O s 87 -0.351777 10 O s 83 -0.297067 10 O s - 94 -0.185037 11 C py 64 -0.160747 8 O s + 94 -0.185038 11 C py 64 -0.160747 8 O s Vector 18 Occ=2.000000D+00 E=-8.822052D-01 MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 @@ -14172,33 +14181,33 @@ aspirin 56 0.172227 7 C s 11 0.169228 2 C s 20 0.167155 3 C s 29 0.167822 4 C s - Vector 19 Occ=2.000000D+00 E=-7.921192D-01 + Vector 19 Occ=2.000000D+00 E=-7.921191D-01 MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.227672 4 C s 47 -0.224428 6 C s - 20 0.166028 3 C s 33 0.162781 4 C s + 20 0.166028 3 C s 33 0.162780 4 C s Vector 20 Occ=2.000000D+00 E=-7.859261D-01 MO Center= 5.4D-01, 1.4D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195035 1 C s 11 -0.190122 2 C s - 38 0.182991 5 C s 42 0.163926 5 C s + 2 0.195035 1 C s 11 -0.190121 2 C s + 38 0.182992 5 C s 42 0.163927 5 C s Vector 21 Occ=2.000000D+00 E=-7.512525D-01 MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.262307 5 C s 42 0.240651 5 C s - 20 -0.184524 3 C s 11 0.155052 2 C s + 20 -0.184525 3 C s 11 0.155052 2 C s Vector 22 Occ=2.000000D+00 E=-6.837172D-01 MO Center= -2.1D-01, -5.6D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.208910 11 C s 29 0.192632 4 C s - 96 0.172278 11 C s 84 0.168044 10 O px + 96 0.172278 11 C s 84 0.168045 10 O px 85 -0.165307 10 O py Vector 23 Occ=2.000000D+00 E=-6.474659D-01 @@ -14211,31 +14220,31 @@ aspirin MO Center= 1.1D-01, -7.2D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218346 7 C px 85 -0.184253 10 O py + 57 0.218346 7 C px 85 -0.184252 10 O py 48 -0.168974 6 C px 11 0.152007 2 C s Vector 25 Occ=2.000000D+00 E=-5.916245D-01 MO Center= 1.3D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.195573 13 O py 85 -0.187669 10 O py - 58 -0.185555 7 C py 94 0.174705 11 C py - 48 0.155153 6 C px + 112 -0.195573 13 O py 85 0.187669 10 O py + 58 0.185555 7 C py 94 -0.174705 11 C py + 48 -0.155153 6 C px Vector 26 Occ=2.000000D+00 E=-5.324341D-01 MO Center= 1.3D-01, -1.1D+00, -8.7D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197683 11 C py 22 0.194125 3 C py - 13 -0.185610 2 C py 85 -0.186377 10 O py - 124 -0.161053 17 H s 6 0.152018 1 C s - 48 0.151015 6 C px + 94 -0.197683 11 C py 22 -0.194125 3 C py + 13 0.185610 2 C py 85 0.186377 10 O py + 124 0.161053 17 H s 6 -0.152019 1 C s + 48 -0.151015 6 C px Vector 27 Occ=2.000000D+00 E=-5.099877D-01 MO Center= 2.6D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212483 8 O s 30 0.194736 4 C px + 69 0.212482 8 O s 30 0.194736 4 C px 57 -0.190572 7 C px 111 -0.168769 13 O px 4 -0.164136 1 C py 12 0.157881 2 C px @@ -14252,47 +14261,47 @@ aspirin MO Center= 4.6D-01, -3.0D-01, -5.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.205135 4 C px 51 0.163943 6 C s + 30 0.205135 4 C px 51 0.163942 6 C s 85 -0.159194 10 O py 126 0.159925 18 H s - 97 -0.158520 11 C px 31 -0.151651 4 C py + 97 -0.158519 11 C px 31 -0.151651 4 C py Vector 30 Occ=2.000000D+00 E=-4.734964D-01 MO Center= 3.1D-01, 5.9D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.269747 9 O s 77 0.234760 9 O pz + 78 0.269748 9 O s 77 0.234760 9 O pz 113 -0.216640 13 O pz 51 0.161657 6 C s Vector 31 Occ=2.000000D+00 E=-4.709981D-01 MO Center= -8.8D-01, -5.2D-01, 7.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.249139 8 O s 84 0.226612 10 O px - 66 -0.200551 8 O px 87 0.192883 10 O s - 67 -0.184372 8 O py 31 -0.162699 4 C py + 69 0.249141 8 O s 84 0.226613 10 O px + 66 -0.200552 8 O px 87 0.192884 10 O s + 67 -0.184373 8 O py 31 -0.162698 4 C py 65 0.152886 8 O s 92 -0.150636 11 C s Vector 32 Occ=2.000000D+00 E=-4.599411D-01 MO Center= -1.8D-01, 1.1D+00, 4.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.227001 5 C px 102 0.203520 12 C px - 69 0.162626 8 O s 75 0.161333 9 O px + 39 0.227002 5 C px 102 0.203520 12 C px + 69 0.162625 8 O s 75 0.161333 9 O px Vector 33 Occ=2.000000D+00 E=-4.538078D-01 MO Center= -1.2D+00, 5.6D-02, 1.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.287774 11 C pz 86 0.267663 10 O pz - 68 0.251780 8 O pz 90 0.170094 10 O pz - 99 0.160695 11 C pz + 95 0.287776 11 C pz 86 0.267664 10 O pz + 68 0.251781 8 O pz 90 0.170095 10 O pz + 99 0.160696 11 C pz Vector 34 Occ=2.000000D+00 E=-4.502603D-01 MO Center= 5.9D-01, -8.9D-01, -3.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.232628 1 C py 12 0.226685 2 C px - 13 0.192149 2 C py 122 0.192917 16 H s + 4 0.232628 1 C py 12 0.226686 2 C px + 13 0.192149 2 C py 122 0.192918 16 H s 3 0.173913 1 C px 49 -0.169354 6 C py 120 -0.169713 15 H s @@ -14308,16 +14317,16 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.277247 9 O pz 104 -0.199752 12 C pz - 113 0.190130 13 O pz 22 0.179669 3 C py + 113 0.190131 13 O pz 22 0.179669 3 C py 81 0.154955 9 O pz Vector 37 Occ=2.000000D+00 E=-4.036639D-01 MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.280086 10 O px 66 0.274628 8 O px + 84 0.280086 10 O px 66 0.274629 8 O px 53 -0.180263 6 C py 87 0.177700 10 O s - 85 0.175967 10 O py 97 0.169882 11 C px + 85 0.175967 10 O py 97 0.169883 11 C px 70 0.166083 8 O px 93 -0.158576 11 C px 88 0.152262 10 O px @@ -14326,7 +14335,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.247708 13 O px 39 -0.236432 5 C px - 21 -0.222299 3 C px 30 0.203559 4 C px + 21 -0.222299 3 C px 30 0.203558 4 C px 3 0.191396 1 C px 115 0.151356 13 O px Vector 39 Occ=2.000000D+00 E=-3.829662D-01 @@ -14335,16 +14344,16 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 31 0.215996 4 C py 4 0.195047 1 C py 22 -0.189668 3 C py 23 0.168621 3 C pz - 13 -0.164726 2 C py 14 0.165330 2 C pz + 13 -0.164725 2 C py 14 0.165330 2 C pz 124 0.159497 17 H s - Vector 40 Occ=2.000000D+00 E=-3.690987D-01 + Vector 40 Occ=2.000000D+00 E=-3.690988D-01 MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295304 9 O px 102 0.197931 12 C px 79 0.187178 9 O px 57 -0.184212 7 C px - 30 -0.169978 4 C px 3 -0.163984 1 C px + 30 -0.169979 4 C px 3 -0.163985 1 C px 21 0.163813 3 C px 39 -0.155326 5 C px Vector 41 Occ=2.000000D+00 E=-3.639992D-01 @@ -14353,65 +14362,65 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 113 0.276369 13 O pz 117 0.190125 13 O pz 32 -0.186156 4 C pz 5 -0.185200 1 C pz - 112 -0.169133 13 O py 49 -0.153966 6 C py + 112 -0.169133 13 O py 49 -0.153967 6 C py 77 0.153841 9 O pz Vector 42 Occ=2.000000D+00 E=-3.252367D-01 MO Center= -1.8D+00, 1.3D-01, -4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.440935 10 O pz 68 -0.377952 8 O pz - 90 0.346202 10 O pz 72 -0.266776 8 O pz - 111 0.180836 13 O px + 86 0.440936 10 O pz 68 -0.377952 8 O pz + 90 0.346203 10 O pz 72 -0.266776 8 O pz + 111 0.180835 13 O px Vector 43 Occ=2.000000D+00 E=-3.126203D-01 MO Center= 4.1D-01, 8.4D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.450031 13 O px 75 -0.346719 9 O px - 115 0.333467 13 O px 79 -0.246604 9 O px - 86 -0.187559 10 O pz + 111 0.450032 13 O px 75 -0.346719 9 O px + 115 0.333468 13 O px 79 -0.246604 9 O px + 86 -0.187557 10 O pz Vector 44 Occ=2.000000D+00 E=-2.885269D-01 MO Center= -1.8D+00, -2.4D-01, 3.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.444687 8 O py 71 0.293604 8 O py - 66 -0.282326 8 O px 76 -0.254744 9 O py - 51 0.252026 6 C s 85 0.211131 10 O py - 98 0.204924 11 C py 89 0.202629 10 O py + 67 0.444686 8 O py 71 0.293603 8 O py + 66 -0.282325 8 O px 76 -0.254747 9 O py + 51 0.252025 6 C s 85 0.211131 10 O py + 98 0.204924 11 C py 89 0.202628 10 O py 52 -0.176592 6 C px 87 -0.176106 10 O s - Vector 45 Occ=2.000000D+00 E=-2.845058D-01 + Vector 45 Occ=2.000000D+00 E=-2.845059D-01 MO Center= -6.6D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.494091 9 O py 80 0.320615 9 O py - 67 0.226259 8 O py 42 -0.205843 5 C s - 114 0.191145 13 O s 107 0.157295 12 C py - 71 0.152541 8 O py + 76 0.494090 9 O py 80 0.320614 9 O py + 67 0.226261 8 O py 42 -0.205843 5 C s + 114 0.191144 13 O s 107 0.157295 12 C py + 71 0.152542 8 O py Vector 46 Occ=2.000000D+00 E=-2.736533D-01 MO Center= 4.0D-01, -1.4D+00, -4.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.318340 6 C pz 32 -0.290377 4 C pz - 14 -0.242888 2 C pz 5 0.234178 1 C pz - 54 0.234141 6 C pz 68 -0.220765 8 O pz - 36 -0.206360 4 C pz 18 -0.169736 2 C pz - 72 -0.162066 8 O pz 9 0.152263 1 C pz + 50 -0.318340 6 C pz 32 0.290377 4 C pz + 14 0.242889 2 C pz 5 -0.234179 1 C pz + 54 -0.234141 6 C pz 68 0.220765 8 O pz + 36 0.206360 4 C pz 18 0.169736 2 C pz + 72 0.162066 8 O pz 9 -0.152264 1 C pz Vector 47 Occ=2.000000D+00 E=-2.610396D-01 MO Center= 7.5D-01, -9.1D-01, -2.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.292574 3 C pz 59 -0.287606 7 C pz - 113 0.246074 13 O pz 14 -0.219800 2 C pz + 113 0.246073 13 O pz 14 -0.219800 2 C pz 27 0.211907 3 C pz 117 0.201411 13 O pz 5 0.194251 1 C pz 63 -0.174063 7 C pz 18 -0.167303 2 C pz 76 0.153581 9 O py - Vector 48 Occ=0.000000D+00 E=-6.458853D-02 + Vector 48 Occ=0.000000D+00 E=-6.458852D-02 MO Center= -4.1D-01, -1.1D+00, -2.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -14421,25 +14430,25 @@ aspirin 9 -0.251020 1 C pz 99 0.247330 11 C pz 59 -0.231033 7 C pz 63 -0.226117 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.918507D-02 + Vector 49 Occ=0.000000D+00 E=-1.918505D-02 MO Center= 8.0D-01, -7.7D-01, 5.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.385015 2 C pz 9 0.378177 1 C pz + 18 0.385014 2 C pz 9 0.378177 1 C pz 27 -0.348833 3 C pz 63 -0.315212 7 C pz 59 -0.296041 7 C pz 14 0.291411 2 C pz - 5 0.286298 1 C pz 102 0.264813 12 C px + 5 0.286298 1 C pz 102 0.264814 12 C px 23 -0.261404 3 C pz 106 0.235017 12 C px - Vector 50 Occ=0.000000D+00 E=-6.012897D-03 + Vector 50 Occ=0.000000D+00 E=-6.012966D-03 MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.497436 12 C px 106 0.416562 12 C px - 79 -0.351786 9 O px 75 -0.347742 9 O px + 102 0.497436 12 C px 106 0.416561 12 C px + 79 -0.351786 9 O px 75 -0.347741 9 O px 129 0.319370 19 H s 133 -0.298989 21 H s - 15 0.216807 2 C s 27 0.214425 3 C pz - 63 0.214009 7 C pz 111 -0.203379 13 O px + 15 0.216806 2 C s 27 0.214425 3 C pz + 63 0.214010 7 C pz 111 -0.203379 13 O px Vector 51 Occ=0.000000D+00 E= 3.932764D-02 MO Center= -2.6D-01, -1.2D+00, -2.7D-02, r^2= 5.6D+00 @@ -14451,239 +14460,239 @@ aspirin 32 0.290635 4 C pz 72 0.276567 8 O pz 50 0.259709 6 C pz 68 0.254277 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.907793D-02 + Vector 52 Occ=0.000000D+00 E= 5.907803D-02 MO Center= -2.5D+00, 1.1D+00, -1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.327016 14 H s 87 -0.826294 10 O s 96 0.506528 11 C s 52 0.438292 6 C px 88 0.439798 10 O px 60 -0.376128 7 C s - 42 -0.360201 5 C s 129 0.354182 19 H s + 42 -0.360202 5 C s 129 0.354182 19 H s 51 -0.277591 6 C s 84 0.274198 10 O px - Vector 53 Occ=0.000000D+00 E= 8.469889D-02 + Vector 53 Occ=0.000000D+00 E= 8.469891D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.967951 18 H s 123 0.826489 16 H s + 127 0.967951 18 H s 123 0.826490 16 H s 33 -0.803759 4 C s 125 0.739406 17 H s 24 -0.665745 3 C s 42 0.550228 5 C s - 121 0.498606 15 H s 15 -0.482019 2 C s + 121 0.498605 15 H s 15 -0.482020 2 C s 114 0.457099 13 O s 6 -0.438977 1 C s Vector 54 Occ=0.000000D+00 E= 1.109119D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.119348 5 C s 133 -1.139138 21 H s - 131 -0.979019 20 H s 129 -0.811588 19 H s - 105 -0.645502 12 C s 114 0.454090 13 O s - 123 -0.401092 16 H s 125 -0.402596 17 H s - 119 0.353858 14 H s 127 -0.318468 18 H s + 42 2.119348 5 C s 133 -1.139139 21 H s + 131 -0.979018 20 H s 129 -0.811588 19 H s + 105 -0.645503 12 C s 114 0.454090 13 O s + 123 -0.401093 16 H s 125 -0.402595 17 H s + 119 0.353858 14 H s 127 -0.318467 18 H s Vector 55 Occ=0.000000D+00 E= 1.282535D-01 MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.029386 17 H s 133 -0.790921 21 H s - 129 -0.754129 19 H s 24 -0.716424 3 C s + 125 1.029387 17 H s 133 -0.790920 21 H s + 129 -0.754128 19 H s 24 -0.716424 3 C s 45 -0.709488 5 C pz 114 -0.581962 13 O s - 131 0.556982 20 H s 26 0.495689 3 C py - 42 0.490125 5 C s 127 0.460792 18 H s + 131 0.556984 20 H s 26 0.495689 3 C py + 42 0.490123 5 C s 127 0.460792 18 H s Vector 56 Occ=0.000000D+00 E= 1.407587D-01 MO Center= 1.0D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.264357 16 H s 24 1.002379 3 C s - 121 -0.954986 15 H s 15 -0.917284 2 C s - 125 -0.843910 17 H s 33 -0.654187 4 C s - 127 0.630334 18 H s 6 0.600121 1 C s - 7 -0.586613 1 C px 129 -0.536359 19 H s + 123 1.264356 16 H s 24 1.002379 3 C s + 121 -0.954984 15 H s 15 -0.917284 2 C s + 125 -0.843911 17 H s 33 -0.654185 4 C s + 127 0.630332 18 H s 6 0.600121 1 C s + 7 -0.586612 1 C px 129 -0.536359 19 H s Vector 57 Occ=0.000000D+00 E= 1.503401D-01 MO Center= 4.5D-01, -8.0D-01, -3.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.741900 12 C s 131 -0.570005 20 H s - 54 0.521892 6 C pz 127 -0.484370 18 H s - 33 0.481604 4 C s 9 -0.479121 1 C pz - 44 0.445626 5 C py 27 0.428028 3 C pz - 36 -0.396751 4 C pz 18 0.373307 2 C pz + 105 0.741901 12 C s 131 -0.570009 20 H s + 54 0.521891 6 C pz 127 -0.484372 18 H s + 33 0.481606 4 C s 9 -0.479120 1 C pz + 44 0.445628 5 C py 27 0.428027 3 C pz + 36 -0.396751 4 C pz 18 0.373306 2 C pz Vector 58 Occ=0.000000D+00 E= 1.595194D-01 MO Center= 6.3D-01, 1.4D+00, 6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.366480 20 H s 6 -0.772675 1 C s - 133 -0.758727 21 H s 127 -0.749151 18 H s - 121 0.700625 15 H s 44 -0.647074 5 C py - 45 -0.627894 5 C pz 96 0.628123 11 C s - 15 -0.558762 2 C s 33 0.519730 4 C s + 131 1.366479 20 H s 6 -0.772676 1 C s + 133 -0.758725 21 H s 127 -0.749153 18 H s + 121 0.700624 15 H s 44 -0.647074 5 C py + 45 -0.627893 5 C pz 96 0.628124 11 C s + 15 -0.558761 2 C s 33 0.519731 4 C s - Vector 59 Occ=0.000000D+00 E= 1.671947D-01 + Vector 59 Occ=0.000000D+00 E= 1.671946D-01 MO Center= 1.7D+00, -9.5D-02, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.404631 18 H s 123 -1.083333 16 H s - 129 0.977378 19 H s 16 0.949031 2 C px - 34 -0.922981 4 C px 33 -0.867452 4 C s - 43 0.802744 5 C px 6 0.785547 1 C s - 125 -0.733915 17 H s 133 -0.715504 21 H s + 127 1.404632 18 H s 123 -1.083334 16 H s + 129 0.977376 19 H s 16 0.949033 2 C px + 34 -0.922982 4 C px 33 -0.867453 4 C s + 43 0.802742 5 C px 6 0.785546 1 C s + 125 -0.733918 17 H s 133 -0.715502 21 H s - Vector 60 Occ=0.000000D+00 E= 1.728277D-01 + Vector 60 Occ=0.000000D+00 E= 1.728278D-01 MO Center= 7.9D-01, 1.9D+00, -5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.216730 19 H s 133 -1.065814 21 H s - 43 0.969088 5 C px 123 0.885881 16 H s - 127 -0.658495 18 H s 16 -0.652987 2 C px - 125 0.577831 17 H s 105 0.556556 12 C s - 44 0.546368 5 C py 62 0.534476 7 C py + 129 1.216732 19 H s 133 -1.065817 21 H s + 43 0.969091 5 C px 123 0.885878 16 H s + 127 -0.658490 18 H s 16 -0.652985 2 C px + 125 0.577828 17 H s 105 0.556556 12 C s + 44 0.546367 5 C py 62 0.534475 7 C py Vector 61 Occ=0.000000D+00 E= 1.834835D-01 MO Center= -3.4D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 1.447432 15 H s 125 -1.124016 17 H s - 15 -1.059254 2 C s 60 1.000738 7 C s - 105 0.974429 12 C s 24 0.909174 3 C s - 8 0.786843 1 C py 26 -0.771882 3 C py - 7 0.699964 1 C px 35 0.671647 4 C py + 15 -1.059253 2 C s 60 1.000736 7 C s + 105 0.974431 12 C s 24 0.909173 3 C s + 8 0.786842 1 C py 26 -0.771882 3 C py + 7 0.699964 1 C px 35 0.671646 4 C py - Vector 62 Occ=0.000000D+00 E= 2.150498D-01 + Vector 62 Occ=0.000000D+00 E= 2.150499D-01 MO Center= -1.1D+00, -1.2D-01, -4.4D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.067645 11 C s 6 1.219270 1 C s - 105 0.980492 12 C s 52 0.864920 6 C px - 33 -0.805331 4 C s 121 -0.762048 15 H s - 51 -0.642526 6 C s 89 0.612318 10 O py - 87 -0.562672 10 O s 25 0.509189 3 C px + 96 2.067642 11 C s 6 1.219271 1 C s + 105 0.980497 12 C s 52 0.864920 6 C px + 33 -0.805330 4 C s 121 -0.762050 15 H s + 51 -0.642526 6 C s 89 0.612316 10 O py + 87 -0.562671 10 O s 25 0.509189 3 C px Vector 63 Occ=0.000000D+00 E= 2.285016D-01 MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.045933 12 C s 42 -1.335446 5 C s - 44 1.044723 5 C py 96 -0.853511 11 C s - 24 -0.847255 3 C s 45 -0.750382 5 C pz - 107 0.729847 12 C py 15 0.575874 2 C s - 60 -0.561053 7 C s 116 -0.522295 13 O py + 105 2.045928 12 C s 42 -1.335444 5 C s + 44 1.044720 5 C py 96 -0.853519 11 C s + 24 -0.847255 3 C s 45 -0.750381 5 C pz + 107 0.729845 12 C py 15 0.575874 2 C s + 60 -0.561054 7 C s 116 -0.522294 13 O py Vector 64 Occ=0.000000D+00 E= 2.401550D-01 MO Center= 1.2D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.168417 7 C s 33 -1.051575 4 C s - 51 -1.007736 6 C s 16 0.982710 2 C px - 26 0.957976 3 C py 125 0.840353 17 H s - 62 -0.714547 7 C py 17 -0.685846 2 C py - 98 -0.676285 11 C py 69 -0.622032 8 O s + 60 2.168417 7 C s 33 -1.051573 4 C s + 51 -1.007735 6 C s 16 0.982710 2 C px + 26 0.957975 3 C py 125 0.840353 17 H s + 62 -0.714547 7 C py 17 -0.685845 2 C py + 98 -0.676285 11 C py 69 -0.622031 8 O s - Vector 65 Occ=0.000000D+00 E= 2.691709D-01 + Vector 65 Occ=0.000000D+00 E= 2.691708D-01 MO Center= 4.2D-01, 1.1D+00, 7.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.540229 12 C py 42 -1.424708 5 C s - 44 0.996431 5 C py 6 0.763435 1 C s - 53 0.753796 6 C py 24 0.709459 3 C s - 78 0.707966 9 O s 8 0.672786 1 C py - 45 -0.617199 5 C pz 123 0.607533 16 H s + 107 -1.540232 12 C py 42 1.424710 5 C s + 44 -0.996433 5 C py 6 -0.763428 1 C s + 53 -0.753794 6 C py 24 -0.709457 3 C s + 78 -0.707966 9 O s 8 -0.672785 1 C py + 45 0.617202 5 C pz 123 -0.607532 16 H s Vector 66 Occ=0.000000D+00 E= 2.806393D-01 MO Center= 3.3D-02, -1.1D+00, 4.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.981592 4 C s 6 -1.465011 1 C s - 25 -1.396214 3 C px 96 1.114010 11 C s - 17 1.007432 2 C py 34 -0.973329 4 C px - 69 -0.871959 8 O s 97 -0.848130 11 C px - 51 0.804626 6 C s 7 -0.628627 1 C px + 33 1.981596 4 C s 6 -1.465014 1 C s + 25 -1.396215 3 C px 96 1.114013 11 C s + 17 1.007434 2 C py 34 -0.973333 4 C px + 69 -0.871961 8 O s 97 -0.848130 11 C px + 51 0.804630 6 C s 7 -0.628627 1 C px Vector 67 Occ=0.000000D+00 E= 3.124655D-01 MO Center= 6.0D-01, -3.7D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.303690 3 C s 108 1.513280 12 C pz - 78 -1.323916 9 O s 7 -1.276458 1 C px - 53 1.111634 6 C py 8 1.095451 1 C py - 26 1.005795 3 C py 34 0.907601 4 C px - 35 0.906352 4 C py 60 -0.860411 7 C s + 24 2.303682 3 C s 108 1.513288 12 C pz + 78 -1.323923 9 O s 7 -1.276453 1 C px + 53 1.111631 6 C py 8 1.095450 1 C py + 26 1.005792 3 C py 34 0.907598 4 C px + 35 0.906345 4 C py 60 -0.860407 7 C s Vector 68 Occ=0.000000D+00 E= 3.161898D-01 MO Center= 7.1D-01, -1.2D+00, -2.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.501342 2 C s 35 -1.532313 4 C py - 6 1.221658 1 C s 97 -1.167727 11 C px - 24 -1.124042 3 C s 16 -1.017374 2 C px - 61 -1.013069 7 C px 52 -0.959199 6 C px - 51 -0.936907 6 C s 8 0.928728 1 C py + 15 2.501343 2 C s 35 -1.532316 4 C py + 6 1.221654 1 C s 97 -1.167724 11 C px + 24 -1.124054 3 C s 16 -1.017370 2 C px + 61 -1.013069 7 C px 52 -0.959201 6 C px + 51 -0.936902 6 C s 8 0.928719 1 C py - Vector 69 Occ=0.000000D+00 E= 3.373015D-01 + Vector 69 Occ=0.000000D+00 E= 3.373014D-01 MO Center= 3.9D-01, 3.6D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.180610 7 C s 108 1.937430 12 C pz - 53 -1.512954 6 C py 8 -1.495673 1 C py - 51 1.443879 6 C s 78 -1.317805 9 O s - 6 -1.080316 1 C s 24 -1.008511 3 C s - 116 0.903893 13 O py 17 -0.854656 2 C py + 60 2.180611 7 C s 108 1.937425 12 C pz + 53 -1.512960 6 C py 8 -1.495678 1 C py + 51 1.443877 6 C s 78 -1.317801 9 O s + 6 -1.080317 1 C s 24 -1.008514 3 C s + 116 0.903892 13 O py 17 -0.854652 2 C py Vector 70 Occ=0.000000D+00 E= 3.593047D-01 MO Center= -3.3D-01, -7.1D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.926551 6 C s 97 -1.979828 11 C px - 33 -1.681796 4 C s 52 -1.496757 6 C px - 17 -1.460522 2 C py 96 -1.430347 11 C s - 61 1.132375 7 C px 53 0.826195 6 C py - 60 0.687872 7 C s 35 -0.675098 4 C py + 51 2.926555 6 C s 97 -1.979829 11 C px + 33 -1.681796 4 C s 52 -1.496758 6 C px + 17 -1.460523 2 C py 96 -1.430345 11 C s + 61 1.132376 7 C px 53 0.826190 6 C py + 60 0.687878 7 C s 35 -0.675098 4 C py Vector 71 Occ=0.000000D+00 E= 3.931527D-01 MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.272492 1 C s 60 -2.186026 7 C s - 51 1.994742 6 C s 25 1.984685 3 C px - 98 -1.371769 11 C py 69 -1.302455 8 O s - 35 1.272119 4 C py 52 1.256839 6 C px - 61 1.194441 7 C px 53 1.088797 6 C py + 6 2.272493 1 C s 60 -2.186028 7 C s + 51 1.994739 6 C s 25 1.984684 3 C px + 98 -1.371772 11 C py 69 -1.302455 8 O s + 35 1.272118 4 C py 52 1.256841 6 C px + 61 1.194441 7 C px 53 1.088798 6 C py - Vector 72 Occ=0.000000D+00 E= 4.913225D-01 + Vector 72 Occ=0.000000D+00 E= 4.913226D-01 MO Center= 2.3D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.445612 1 C s 53 2.320402 6 C py - 15 -2.290193 2 C s 24 -2.012525 3 C s - 33 1.992256 4 C s 8 1.731610 1 C py - 16 1.687206 2 C px 34 -1.671498 4 C px - 62 -1.642042 7 C py 26 -1.494721 3 C py + 6 2.445612 1 C s 53 2.320400 6 C py + 15 -2.290195 2 C s 24 -2.012525 3 C s + 33 1.992256 4 C s 8 1.731608 1 C py + 16 1.687207 2 C px 34 -1.671497 4 C px + 62 -1.642043 7 C py 26 -1.494721 3 C py Vector 73 Occ=0.000000D+00 E= 4.993806D-01 MO Center= 3.3D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.185744 6 C py 6 2.032335 1 C s - 15 -1.880570 2 C s 8 1.690070 1 C py - 24 -1.696789 3 C s 61 1.696958 7 C px - 34 -1.647696 4 C px 33 1.575738 4 C s - 16 1.510988 2 C px 26 -1.334003 3 C py + 53 2.185742 6 C py 6 2.032328 1 C s + 15 -1.880566 2 C s 8 1.690069 1 C py + 24 -1.696783 3 C s 61 1.696962 7 C px + 34 -1.647693 4 C px 33 1.575731 4 C s + 16 1.510987 2 C px 26 -1.333999 3 C py - Vector 74 Occ=0.000000D+00 E= 5.127651D-01 + Vector 74 Occ=0.000000D+00 E= 5.127649D-01 MO Center= 2.4D-01, 1.4D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.551583 6 C px 6 -1.401221 1 C s - 33 -1.358400 4 C s 15 1.261272 2 C s - 60 -1.252118 7 C s 7 -1.221811 1 C px - 24 1.223436 3 C s 35 -1.158617 4 C py - 62 1.083990 7 C py 26 0.920472 3 C py + 52 1.551571 6 C px 6 -1.401228 1 C s + 33 -1.358405 4 C s 15 1.261280 2 C s + 60 -1.252115 7 C s 7 -1.221802 1 C px + 24 1.223440 3 C s 35 -1.158605 4 C py + 62 1.083988 7 C py 26 0.920477 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264765440 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -14696,31 +14705,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01943617 y = -0.01711526 z = 0.07924631 + x = -0.01943607 y = -0.01711535 z = 0.07924612 moments of inertia (a.u.) ------------------ - 2478.240547087442 62.321562355288 49.256072615075 - 62.321562355288 1595.694044214370 -46.990656169147 - 49.256072615075 -46.990656169147 3681.093870302737 + 2478.240219561410 62.320506637527 49.255714641014 + 62.320506637527 1595.694932285403 -46.990397681829 + 49.255714641014 -46.990397681829 3681.094040654606 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.648557 -0.656092 -0.656092 1.960740 - 1 0 1 0 0.242344 -0.403146 -0.403146 1.048636 - 1 0 0 1 -0.753093 -3.237279 -3.237279 5.721464 + 1 1 0 0 0.648556 -0.656096 -0.656096 1.960749 + 1 0 1 0 0.242345 -0.403141 -0.403141 1.048628 + 1 0 0 1 -0.753093 -3.237271 -3.237271 5.721448 - 2 2 0 0 -52.001716 -402.425455 -402.425455 752.849195 - 2 1 1 0 -6.679633 19.377636 19.377636 -45.434905 - 2 1 0 1 -0.158487 14.479957 14.479957 -29.118401 - 2 0 2 0 -44.800239 -661.437223 -661.437223 1278.074207 - 2 0 1 1 -3.005094 -7.184163 -7.184163 11.363233 - 2 0 0 2 -60.314609 -81.875481 -81.875481 103.436354 + 2 2 0 0 -52.001706 -402.425634 -402.425634 752.849563 + 2 1 1 0 -6.679629 19.377359 19.377359 -45.434347 + 2 1 0 1 -0.158489 14.479862 14.479862 -29.118214 + 2 0 2 0 -44.800246 -661.437077 -661.437077 1278.073909 + 2 0 1 1 -3.005086 -7.184096 -7.184096 11.363105 + 2 0 0 2 -60.314612 -81.875530 -81.875530 103.436449 Parallel integral file used 505 records with 0 large values @@ -14741,27 +14750,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33383985 -2.31458647 0.19799547 - 2 C 6.0000 1.98251169 -0.87186225 -0.36287338 - 3 C 6.0000 0.89427153 -2.96957526 0.16227867 - 4 C 6.0000 2.05848541 -2.24469057 -0.12283293 - 5 C 6.0000 0.44070416 3.47643630 -0.28790650 - 6 C 6.0000 -0.43607198 -0.92976917 -0.04622076 - 7 C 6.0000 0.74949205 -0.21855206 -0.32233745 - 8 O 8.0000 -2.82079941 -1.03216772 0.24551794 - 9 O 8.0000 0.51445642 1.85552321 1.54120944 - 10 O 8.0000 -1.90124503 0.98590446 -0.25107248 - 11 C 6.0000 -1.80260689 -0.36726699 0.00337620 - 12 C 6.0000 0.55720050 2.12606415 0.34773436 - 13 O 8.0000 0.76021414 1.15257915 -0.64652235 - 14 H 1.0000 -2.84375406 1.25161293 -0.17182947 - 15 H 1.0000 -1.24957791 -2.85277744 0.41115801 - 16 H 1.0000 2.86742390 -0.28751506 -0.58454868 - 17 H 1.0000 0.94487577 -4.03602699 0.35135012 - 18 H 1.0000 3.02156653 -2.74303949 -0.15381929 - 19 H 1.0000 -0.40587150 3.47721211 -0.98088688 - 20 H 1.0000 0.29588337 4.23281021 0.48323362 - 21 H 1.0000 1.34228925 3.70391582 -0.86591943 + 1 C 6.0000 -0.33384025 -2.31458702 0.19799623 + 2 C 6.0000 1.98250989 -0.87186182 -0.36287402 + 3 C 6.0000 0.89427145 -2.96957498 0.16228005 + 4 C 6.0000 2.05848446 -2.24469018 -0.12283205 + 5 C 6.0000 0.44070566 3.47643882 -0.28790544 + 6 C 6.0000 -0.43607353 -0.92977005 -0.04622148 + 7 C 6.0000 0.74948993 -0.21855172 -0.32233853 + 8 O 8.0000 -2.82080026 -1.03217133 0.24551797 + 9 O 8.0000 0.51446738 1.85552490 1.54120947 + 10 O 8.0000 -1.90124719 0.98590100 -0.25107730 + 11 C 6.0000 -1.80260878 -0.36726924 0.00337447 + 12 C 6.0000 0.55720438 2.12606577 0.34773381 + 13 O 8.0000 0.76021146 1.15257976 -0.64652383 + 14 H 1.0000 -2.84375617 1.25160696 -0.17183391 + 15 H 1.0000 -1.24957782 -2.85277915 0.41115918 + 16 H 1.0000 2.86742225 -0.28751468 -0.58454954 + 17 H 1.0000 0.94487586 -4.03602664 0.35135239 + 18 H 1.0000 3.02156582 -2.74303878 -0.15381765 + 19 H 1.0000 -0.40587451 3.47721625 -0.98088029 + 20 H 1.0000 0.29588931 4.23281233 0.48323595 + 21 H 1.0000 1.34228877 3.70391871 -0.86592125 Atomic Mass ----------- @@ -14771,13 +14780,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 777.9940505586 + Effective nuclear repulsion energy (a.u.) 777.9938270629 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.9931394370 1.0546392262 5.7014553983 + 1.9931766962 1.0545937744 5.7013668374 NWChem DFT Module @@ -14858,21 +14867,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1085.9 - Time prior to 1st pass: 1085.9 + Time after variat. SCF: 1023.1 + Time prior to 1st pass: 1023.1 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.956D+06 #integrals = 2.205D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -14881,21 +14890,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955645537 -1.43D+03 1.51D-04 1.73D-04 1104.5 - d= 0,ls=0.0,diis 2 -648.4956132097 -4.87D-05 3.00D-05 3.47D-06 1111.0 - d= 0,ls=0.0,diis 3 -648.4956131933 1.63D-08 1.77D-05 7.72D-06 1117.6 - d= 0,ls=0.0,diis 4 -648.4956139826 -7.89D-07 4.45D-06 4.24D-07 1124.2 + d= 0,ls=0.0,diis 1 -648.4955645494 -1.43D+03 1.51D-04 1.73D-04 1041.7 + d= 0,ls=0.0,diis 2 -648.4956132079 -4.87D-05 3.00D-05 3.47D-06 1047.4 + d= 0,ls=0.0,diis 3 -648.4956131916 1.63D-08 1.77D-05 7.71D-06 1053.2 + d= 0,ls=0.0,diis 4 -648.4956139808 -7.89D-07 4.45D-06 4.24D-07 1058.9 - Total DFT energy = -648.495613982572 - One electron energy = -2427.317423687168 - Coulomb energy = 1086.949635320154 - Exchange-Corr. energy = -86.121876174165 - Nuclear repulsion energy = 777.994050558608 + Total DFT energy = -648.495613980817 + One electron energy = -2427.316975805034 + Coulomb energy = 1086.949410273584 + Exchange-Corr. energy = -86.121875512222 + Nuclear repulsion energy = 777.993827062855 - Numeric. integr. density = 93.999968009915 + Numeric. integr. density = 93.999968012864 - Total iterative time = 38.2s + Total iterative time = 35.9s @@ -14912,43 +14921,43 @@ aspirin MO Center= -1.5D+00, 4.6D-01, -2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.324265 10 O s 83 0.302294 10 O s - 92 0.212152 11 C s 65 0.201882 8 O s - 114 0.190033 13 O s 69 0.185891 8 O s - 110 0.157054 13 O s + 87 0.324271 10 O s 83 0.302299 10 O s + 92 0.212155 11 C s 65 0.201884 8 O s + 114 0.190023 13 O s 69 0.185892 8 O s + 110 0.157046 13 O s - Vector 15 Occ=2.000000D+00 E=-1.114034D+00 - MO Center= 3.4D-03, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + Vector 15 Occ=2.000000D+00 E=-1.114033D+00 + MO Center= 3.5D-03, 1.1D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324952 13 O s 110 0.289137 13 O s - 74 0.216979 9 O s 78 0.210991 9 O s - 101 0.206682 12 C s 87 -0.169401 10 O s - 83 -0.156572 10 O s + 114 0.324957 13 O s 110 0.289141 13 O s + 74 0.216982 9 O s 78 0.210994 9 O s + 101 0.206685 12 C s 87 -0.169393 10 O s + 83 -0.156565 10 O s - Vector 16 Occ=2.000000D+00 E=-1.039983D+00 + Vector 16 Occ=2.000000D+00 E=-1.039982D+00 MO Center= 5.9D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352997 13 O s 74 -0.350122 9 O s - 78 -0.346174 9 O s 110 0.279751 13 O s - 104 -0.218338 12 C pz 73 0.158512 9 O s + 114 -0.352997 13 O s 74 0.350122 9 O s + 78 0.346174 9 O s 110 -0.279751 13 O s + 104 0.218338 12 C pz 73 -0.158512 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030140D+00 + Vector 17 Occ=2.000000D+00 E=-1.030141D+00 MO Center= -2.3D+00, -2.1D-01, 3.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376784 8 O s 65 0.350808 8 O s - 87 -0.352159 10 O s 83 -0.297376 10 O s - 94 -0.184703 11 C py 64 -0.160716 8 O s + 69 0.376784 8 O s 65 0.350809 8 O s + 87 -0.352157 10 O s 83 -0.297375 10 O s + 94 -0.184703 11 C py 64 -0.160717 8 O s - Vector 18 Occ=2.000000D+00 E=-8.822575D-01 + Vector 18 Occ=2.000000D+00 E=-8.822574D-01 MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201747 6 C s 2 0.179819 1 C s - 56 0.172205 7 C s 11 0.169177 2 C s - 20 0.167053 3 C s 29 0.167779 4 C s + 56 0.172204 7 C s 11 0.169177 2 C s + 20 0.167054 3 C s 29 0.167780 4 C s Vector 19 Occ=2.000000D+00 E=-7.921533D-01 MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 @@ -14957,14 +14966,14 @@ aspirin 29 0.228030 4 C s 47 -0.224879 6 C s 20 0.165523 3 C s 33 0.162932 4 C s - Vector 20 Occ=2.000000D+00 E=-7.859840D-01 + Vector 20 Occ=2.000000D+00 E=-7.859838D-01 MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.194991 1 C s 11 -0.189671 2 C s + 2 0.194990 1 C s 11 -0.189671 2 C s 38 0.183340 5 C s 42 0.164168 5 C s - Vector 21 Occ=2.000000D+00 E=-7.512228D-01 + Vector 21 Occ=2.000000D+00 E=-7.512229D-01 MO Center= 6.3D-01, 7.8D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -14975,53 +14984,53 @@ aspirin MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.208711 11 C s 29 0.192667 4 C s - 96 0.172177 11 C s 84 0.167575 10 O px + 92 0.208712 11 C s 29 0.192667 4 C s + 96 0.172177 11 C s 84 0.167576 10 O px 85 -0.164508 10 O py Vector 23 Occ=2.000000D+00 E=-6.474837D-01 MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258719 13 O py 20 -0.173900 3 C s + 112 0.258720 13 O py 20 -0.173899 3 C s - Vector 24 Occ=2.000000D+00 E=-6.134677D-01 + Vector 24 Occ=2.000000D+00 E=-6.134676D-01 MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.217960 7 C px 85 -0.183010 10 O py - 48 -0.170171 6 C px 11 0.151886 2 C s + 48 -0.170170 6 C px 11 0.151887 2 C s Vector 25 Occ=2.000000D+00 E=-5.916236D-01 MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.195057 13 O py 85 -0.188631 10 O py - 58 -0.184992 7 C py 94 0.175093 11 C py - 48 0.153896 6 C px + 112 -0.195057 13 O py 85 0.188631 10 O py + 58 0.184993 7 C py 94 -0.175092 11 C py + 48 -0.153896 6 C px Vector 26 Occ=2.000000D+00 E=-5.323910D-01 MO Center= 1.3D-01, -1.0D+00, -9.1D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197605 11 C py 22 0.194164 3 C py - 13 -0.185472 2 C py 85 -0.186240 10 O py - 124 -0.161059 17 H s 6 0.151633 1 C s - 48 0.151019 6 C px + 94 -0.197605 11 C py 22 -0.194165 3 C py + 13 0.185472 2 C py 85 0.186240 10 O py + 124 0.161059 17 H s 6 -0.151633 1 C s + 48 -0.151019 6 C px - Vector 27 Occ=2.000000D+00 E=-5.100279D-01 + Vector 27 Occ=2.000000D+00 E=-5.100278D-01 MO Center= 2.7D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212093 8 O s 30 0.194730 4 C px + 69 0.212094 8 O s 30 0.194730 4 C px 57 -0.190617 7 C px 111 -0.169051 13 O px - 4 -0.164315 1 C py 12 0.157809 2 C px + 4 -0.164315 1 C py 12 0.157808 2 C px - Vector 28 Occ=2.000000D+00 E=-4.985020D-01 + Vector 28 Occ=2.000000D+00 E=-4.985019D-01 MO Center= 5.0D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.289469 12 C py 41 0.217593 5 C pz + 103 0.289469 12 C py 41 0.217592 5 C pz 76 0.209974 9 O py 40 -0.198618 5 C py 105 0.171965 12 C s 101 0.166902 12 C s 78 -0.165593 9 O s @@ -15030,100 +15039,100 @@ aspirin MO Center= 4.6D-01, -2.9D-01, -5.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.204434 4 C px 51 0.162993 6 C s + 30 0.204434 4 C px 51 0.162994 6 C s 85 -0.159064 10 O py 126 0.159766 18 H s - 97 -0.158404 11 C px 31 -0.151865 4 C py + 97 -0.158405 11 C px 31 -0.151864 4 C py Vector 30 Occ=2.000000D+00 E=-4.735389D-01 MO Center= 3.4D-01, 6.3D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.273925 9 O s 77 0.238681 9 O pz + 78 0.273924 9 O s 77 0.238681 9 O pz 113 -0.218673 13 O pz 51 0.161725 6 C s - Vector 31 Occ=2.000000D+00 E=-4.710077D-01 + Vector 31 Occ=2.000000D+00 E=-4.710078D-01 MO Center= -9.0D-01, -5.6D-01, 6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.251113 8 O s 84 0.231155 10 O px - 66 -0.200625 8 O px 87 0.196035 10 O s - 67 -0.186122 8 O py 31 -0.163274 4 C py - 65 0.153855 8 O s 92 -0.151521 11 C s + 69 0.251115 8 O s 84 0.231156 10 O px + 66 -0.200626 8 O px 87 0.196036 10 O s + 67 -0.186123 8 O py 31 -0.163273 4 C py + 65 0.153856 8 O s 92 -0.151521 11 C s - Vector 32 Occ=2.000000D+00 E=-4.599195D-01 + Vector 32 Occ=2.000000D+00 E=-4.599196D-01 MO Center= -1.8D-01, 1.1D+00, 4.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.225564 5 C px 102 0.203708 12 C px - 69 0.163123 8 O s 75 0.161906 9 O px + 39 0.225566 5 C px 102 0.203709 12 C px + 69 0.163119 8 O s 75 0.161905 9 O px - Vector 33 Occ=2.000000D+00 E=-4.537329D-01 + Vector 33 Occ=2.000000D+00 E=-4.537330D-01 MO Center= -1.2D+00, 3.5D-02, 1.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.286216 11 C pz 86 0.266062 10 O pz - 68 0.251017 8 O pz 90 0.169102 10 O pz - 99 0.160031 11 C pz + 95 0.286219 11 C pz 86 0.266065 10 O pz + 68 0.251019 8 O pz 90 0.169103 10 O pz + 99 0.160032 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.503049D-01 + Vector 34 Occ=2.000000D+00 E=-4.503048D-01 MO Center= 5.8D-01, -8.7D-01, -3.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231555 1 C py 12 0.224840 2 C px - 13 0.191559 2 C py 122 0.191881 16 H s - 3 0.172616 1 C px 49 -0.169650 6 C py - 120 -0.168911 15 H s + 4 0.231556 1 C py 12 0.224844 2 C px + 13 0.191559 2 C py 122 0.191884 16 H s + 3 0.172619 1 C px 49 -0.169649 6 C py + 120 -0.168913 15 H s Vector 35 Occ=2.000000D+00 E=-4.181774D-01 MO Center= 4.4D-01, 2.7D+00, 1.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.329281 5 C pz 130 0.259044 20 H s - 131 0.210935 20 H s 40 0.206952 5 C py + 131 0.210935 20 H s 40 0.206953 5 C py - Vector 36 Occ=2.000000D+00 E=-4.090284D-01 + Vector 36 Occ=2.000000D+00 E=-4.090283D-01 MO Center= 4.4D-01, 4.3D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.276622 9 O pz 104 -0.199523 12 C pz - 113 0.190893 13 O pz 22 0.180302 3 C py + 113 0.190893 13 O pz 22 0.180300 3 C py 81 0.154567 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.036005D-01 + Vector 37 Occ=2.000000D+00 E=-4.036007D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.280348 10 O px 66 0.275348 8 O px 53 -0.180468 6 C py 87 0.178208 10 O s - 85 0.176769 10 O py 97 0.170937 11 C px - 70 0.166551 8 O px 93 -0.157936 11 C px + 85 0.176769 10 O py 97 0.170936 11 C px + 70 0.166551 8 O px 93 -0.157937 11 C px 88 0.152308 10 O px - Vector 38 Occ=2.000000D+00 E=-3.937501D-01 + Vector 38 Occ=2.000000D+00 E=-3.937502D-01 MO Center= 7.4D-01, 4.2D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.247983 13 O px 39 -0.238630 5 C px - 21 -0.221086 3 C px 30 0.201927 4 C px + 21 -0.221085 3 C px 30 0.201926 4 C px 3 0.189994 1 C px 115 0.151549 13 O px - Vector 39 Occ=2.000000D+00 E=-3.831326D-01 + Vector 39 Occ=2.000000D+00 E=-3.831325D-01 MO Center= 6.4D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.216463 4 C py 4 0.194774 1 C py 22 -0.189639 3 C py 23 0.168893 3 C pz - 13 -0.164912 2 C py 14 0.165325 2 C pz + 13 -0.164913 2 C py 14 0.165325 2 C pz 124 0.159681 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691539D-01 + Vector 40 Occ=2.000000D+00 E=-3.691541D-01 MO Center= 2.6D-01, 2.9D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295056 9 O px 102 0.197267 12 C px 79 0.187092 9 O px 57 -0.184688 7 C px - 30 -0.170686 4 C px 3 -0.164276 1 C px - 21 0.164513 3 C px 39 -0.155810 5 C px + 30 -0.170687 4 C px 3 -0.164277 1 C px + 21 0.164515 3 C px 39 -0.155809 5 C px Vector 41 Occ=2.000000D+00 E=-3.640290D-01 MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 @@ -15138,56 +15147,56 @@ aspirin MO Center= -1.8D+00, 1.3D-01, -5.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.440308 10 O pz 68 -0.377219 8 O pz - 90 0.345667 10 O pz 72 -0.266284 8 O pz - 111 0.181768 13 O px + 86 0.440310 10 O pz 68 -0.377221 8 O pz + 90 0.345668 10 O pz 72 -0.266286 8 O pz + 111 0.181760 13 O px - Vector 43 Occ=2.000000D+00 E=-3.127890D-01 + Vector 43 Occ=2.000000D+00 E=-3.127889D-01 MO Center= 4.1D-01, 8.3D-01, 1.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.449147 13 O px 75 -0.346088 9 O px - 115 0.332761 13 O px 79 -0.246126 9 O px - 86 -0.188373 10 O pz + 111 0.449151 13 O px 75 -0.346090 9 O px + 115 0.332763 13 O px 79 -0.246128 9 O px + 86 -0.188365 10 O pz Vector 44 Occ=2.000000D+00 E=-2.885114D-01 MO Center= -1.8D+00, -2.2D-01, 3.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.441408 8 O py 71 0.291411 8 O py - 66 -0.279824 8 O px 76 -0.261739 9 O py - 51 0.250730 6 C s 85 0.209468 10 O py - 98 0.203520 11 C py 89 0.201050 10 O py - 52 -0.175126 6 C px 87 -0.174599 10 O s + 67 0.441410 8 O py 71 0.291412 8 O py + 66 -0.279827 8 O px 76 -0.261735 9 O py + 51 0.250731 6 C s 85 0.209469 10 O py + 98 0.203521 11 C py 89 0.201051 10 O py + 52 -0.175127 6 C px 87 -0.174600 10 O s - Vector 45 Occ=2.000000D+00 E=-2.845531D-01 + Vector 45 Occ=2.000000D+00 E=-2.845532D-01 MO Center= -1.0D-01, 1.0D+00, 7.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.490424 9 O py 80 0.318276 9 O py - 67 0.232703 8 O py 42 -0.204766 5 C s - 114 0.189172 13 O s 71 0.156858 8 O py - 107 0.155679 12 C py 66 -0.151803 8 O px + 76 0.490427 9 O py 80 0.318278 9 O py + 67 0.232698 8 O py 42 -0.204767 5 C s + 114 0.189173 13 O s 71 0.156854 8 O py + 107 0.155680 12 C py 66 -0.151801 8 O px - Vector 46 Occ=2.000000D+00 E=-2.737111D-01 + Vector 46 Occ=2.000000D+00 E=-2.737110D-01 MO Center= 4.0D-01, -1.4D+00, -3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317889 6 C pz 32 -0.290037 4 C pz - 14 -0.242686 2 C pz 5 0.233892 1 C pz - 54 0.233589 6 C pz 68 -0.220747 8 O pz - 36 -0.206066 4 C pz 18 -0.169609 2 C pz - 72 -0.162032 8 O pz 9 0.151945 1 C pz + 50 -0.317889 6 C pz 32 0.290037 4 C pz + 14 0.242686 2 C pz 5 -0.233892 1 C pz + 54 -0.233589 6 C pz 68 0.220747 8 O pz + 36 0.206066 4 C pz 18 0.169609 2 C pz + 72 0.162032 8 O pz 9 -0.151945 1 C pz Vector 47 Occ=2.000000D+00 E=-2.610194D-01 MO Center= 7.5D-01, -9.1D-01, -2.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.292727 3 C pz 59 -0.287939 7 C pz - 113 0.245529 13 O pz 14 -0.219415 2 C pz + 23 0.292726 3 C pz 59 -0.287939 7 C pz + 113 0.245529 13 O pz 14 -0.219416 2 C pz 27 0.212029 3 C pz 117 0.200835 13 O pz 5 0.194126 1 C pz 63 -0.174142 7 C pz - 18 -0.167210 2 C pz 76 0.151134 9 O py + 18 -0.167210 2 C pz 76 0.151135 9 O py Vector 48 Occ=0.000000D+00 E=-6.461562D-02 MO Center= -4.1D-01, -1.1D+00, -2.1D-02, r^2= 5.1D+00 @@ -15199,269 +15208,269 @@ aspirin 9 -0.250748 1 C pz 99 0.247305 11 C pz 59 -0.231483 7 C pz 63 -0.226389 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.927564D-02 + Vector 49 Occ=0.000000D+00 E=-1.927562D-02 MO Center= 8.0D-01, -7.7D-01, 5.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.384756 2 C pz 9 0.378159 1 C pz - 27 -0.348523 3 C pz 63 -0.314431 7 C pz + 18 0.384756 2 C pz 9 0.378158 1 C pz + 27 -0.348523 3 C pz 63 -0.314430 7 C pz 59 -0.295542 7 C pz 14 0.291264 2 C pz - 5 0.286283 1 C pz 102 0.264819 12 C px + 5 0.286283 1 C pz 102 0.264820 12 C px 23 -0.261197 3 C pz 106 0.235098 12 C px - Vector 50 Occ=0.000000D+00 E=-5.967602D-03 + Vector 50 Occ=0.000000D+00 E=-5.967853D-03 MO Center= 5.8D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.497122 12 C px 106 0.416479 12 C px + 102 0.497123 12 C px 106 0.416479 12 C px 79 -0.351711 9 O px 75 -0.347636 9 O px - 129 0.320247 19 H s 133 -0.298237 21 H s - 15 0.216470 2 C s 27 0.214656 3 C pz - 63 0.214712 7 C pz 111 -0.203413 13 O px + 129 0.320245 19 H s 133 -0.298237 21 H s + 15 0.216469 2 C s 27 0.214656 3 C pz + 63 0.214713 7 C pz 111 -0.203413 13 O px - Vector 51 Occ=0.000000D+00 E= 3.930610D-02 + Vector 51 Occ=0.000000D+00 E= 3.930612D-02 MO Center= -2.6D-01, -1.2D+00, -2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.452087 4 C pz 95 -0.447617 11 C pz 99 -0.431499 11 C pz 27 -0.329139 3 C pz 54 0.317322 6 C pz 18 -0.310534 2 C pz - 32 0.290435 4 C pz 72 0.276144 8 O pz - 50 0.259831 6 C pz 68 0.253935 8 O pz + 32 0.290435 4 C pz 72 0.276143 8 O pz + 50 0.259832 6 C pz 68 0.253934 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.898085D-02 + Vector 52 Occ=0.000000D+00 E= 5.898107D-02 MO Center= -2.5D+00, 1.1D+00, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.326473 14 H s 87 -0.826027 10 O s - 96 0.506740 11 C s 52 0.438663 6 C px + 119 1.326474 14 H s 87 -0.826027 10 O s + 96 0.506739 11 C s 52 0.438662 6 C px 88 0.439798 10 O px 60 -0.375511 7 C s - 42 -0.360545 5 C s 129 0.354907 19 H s + 42 -0.360546 5 C s 129 0.354909 19 H s 51 -0.278120 6 C s 84 0.274354 10 O px - Vector 53 Occ=0.000000D+00 E= 8.471267D-02 + Vector 53 Occ=0.000000D+00 E= 8.471258D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.968783 18 H s 123 0.827012 16 H s - 33 -0.804422 4 C s 125 0.740394 17 H s - 24 -0.666203 3 C s 42 0.548045 5 C s - 121 0.499040 15 H s 15 -0.482074 2 C s - 114 0.456024 13 O s 6 -0.439799 1 C s + 127 0.968780 18 H s 123 0.827010 16 H s + 33 -0.804420 4 C s 125 0.740391 17 H s + 24 -0.666202 3 C s 42 0.548049 5 C s + 121 0.499039 15 H s 15 -0.482072 2 C s + 114 0.456027 13 O s 6 -0.439799 1 C s - Vector 54 Occ=0.000000D+00 E= 1.109577D-01 + Vector 54 Occ=0.000000D+00 E= 1.109576D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.118720 5 C s 133 -1.140403 21 H s - 131 -0.977861 20 H s 129 -0.810762 19 H s - 105 -0.646486 12 C s 114 0.454531 13 O s - 123 -0.400218 16 H s 125 -0.401483 17 H s - 119 0.353635 14 H s 127 -0.318157 18 H s + 42 2.118717 5 C s 133 -1.140399 21 H s + 131 -0.977860 20 H s 129 -0.810759 19 H s + 105 -0.646490 12 C s 114 0.454532 13 O s + 123 -0.400219 16 H s 125 -0.401487 17 H s + 119 0.353637 14 H s 127 -0.318161 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282882D-01 + Vector 55 Occ=0.000000D+00 E= 1.282879D-01 MO Center= 7.5D-01, 2.2D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.027183 17 H s 133 -0.789724 21 H s - 129 -0.753926 19 H s 24 -0.713653 3 C s - 45 -0.708468 5 C pz 114 -0.583585 13 O s - 131 0.553235 20 H s 26 0.495509 3 C py - 42 0.489942 5 C s 127 0.461303 18 H s + 125 1.027177 17 H s 133 -0.789729 21 H s + 129 -0.753932 19 H s 24 -0.713647 3 C s + 45 -0.708469 5 C pz 114 -0.583585 13 O s + 131 0.553230 20 H s 26 0.495506 3 C py + 42 0.489951 5 C s 127 0.461307 18 H s Vector 56 Occ=0.000000D+00 E= 1.407037D-01 MO Center= 1.0D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.264904 16 H s 24 1.004196 3 C s - 121 -0.956199 15 H s 15 -0.916439 2 C s - 125 -0.845847 17 H s 33 -0.652686 4 C s - 127 0.629884 18 H s 6 0.599733 1 C s - 7 -0.587946 1 C px 129 -0.531385 19 H s + 123 1.264908 16 H s 24 1.004199 3 C s + 121 -0.956199 15 H s 15 -0.916440 2 C s + 125 -0.845853 17 H s 33 -0.652685 4 C s + 127 0.629880 18 H s 6 0.599732 1 C s + 7 -0.587946 1 C px 129 -0.531381 19 H s Vector 57 Occ=0.000000D+00 E= 1.504468D-01 MO Center= 4.5D-01, -7.5D-01, -2.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.743946 12 C s 131 -0.600661 20 H s - 54 0.519866 6 C pz 33 0.482085 4 C s - 127 -0.481432 18 H s 9 -0.477101 1 C pz - 44 0.456551 5 C py 27 0.425564 3 C pz - 36 -0.395279 4 C pz 18 0.371462 2 C pz + 105 0.743948 12 C s 131 -0.600671 20 H s + 54 0.519866 6 C pz 33 0.482086 4 C s + 127 -0.481432 18 H s 9 -0.477100 1 C pz + 44 0.456556 5 C py 27 0.425564 3 C pz + 36 -0.395279 4 C pz 18 0.371461 2 C pz Vector 58 Occ=0.000000D+00 E= 1.595592D-01 MO Center= 6.4D-01, 1.3D+00, 6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 1.355646 20 H s 6 -0.778322 1 C s - 133 -0.765700 21 H s 127 -0.755927 18 H s - 121 0.702847 15 H s 44 -0.633746 5 C py - 96 0.631023 11 C s 45 -0.627125 5 C pz - 15 -0.570873 2 C s 33 0.527153 4 C s + 133 -0.765696 21 H s 127 -0.755927 18 H s + 121 0.702847 15 H s 44 -0.633744 5 C py + 96 0.631024 11 C s 45 -0.627127 5 C pz + 15 -0.570871 2 C s 33 0.527153 4 C s Vector 59 Occ=0.000000D+00 E= 1.672290D-01 MO Center= 1.7D+00, -5.6D-02, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.397595 18 H s 123 -1.072107 16 H s - 129 0.991332 19 H s 16 0.941380 2 C px - 34 -0.917496 4 C px 33 -0.860557 4 C s - 43 0.812599 5 C px 6 0.779765 1 C s - 125 -0.732211 17 H s 133 -0.725913 21 H s + 127 1.397591 18 H s 123 -1.072101 16 H s + 129 0.991337 19 H s 16 0.941375 2 C px + 34 -0.917494 4 C px 33 -0.860557 4 C s + 43 0.812606 5 C px 6 0.779765 1 C s + 125 -0.732205 17 H s 133 -0.725921 21 H s - Vector 60 Occ=0.000000D+00 E= 1.728547D-01 + Vector 60 Occ=0.000000D+00 E= 1.728546D-01 MO Center= 8.0D-01, 1.8D+00, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.204352 19 H s 133 -1.048899 21 H s - 43 0.955591 5 C px 123 0.892201 16 H s - 127 -0.672444 18 H s 16 -0.665896 2 C px - 125 0.600028 17 H s 105 0.554819 12 C s - 44 0.546882 5 C py 62 0.545915 7 C py + 129 1.204345 19 H s 133 -1.048900 21 H s + 43 0.955590 5 C px 123 0.892206 16 H s + 127 -0.672448 18 H s 16 -0.665896 2 C px + 125 0.600022 17 H s 105 0.554826 12 C s + 44 0.546884 5 C py 62 0.545915 7 C py Vector 61 Occ=0.000000D+00 E= 1.835293D-01 MO Center= -2.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.439798 15 H s 125 -1.113182 17 H s - 15 -1.060090 2 C s 60 0.997704 7 C s - 105 0.982711 12 C s 24 0.907999 3 C s - 8 0.784100 1 C py 26 -0.763319 3 C py - 7 0.694319 1 C px 35 0.669800 4 C py + 121 1.439801 15 H s 125 -1.113192 17 H s + 15 -1.060082 2 C s 60 0.997705 7 C s + 105 0.982705 12 C s 24 0.907998 3 C s + 8 0.784103 1 C py 26 -0.763328 3 C py + 7 0.694323 1 C px 35 0.669801 4 C py - Vector 62 Occ=0.000000D+00 E= 2.148327D-01 + Vector 62 Occ=0.000000D+00 E= 2.148328D-01 MO Center= -1.1D+00, -1.2D-01, -6.5D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.062605 11 C s 6 1.222004 1 C s - 105 0.976321 12 C s 52 0.867381 6 C px - 33 -0.801922 4 C s 121 -0.762002 15 H s - 51 -0.638804 6 C s 89 0.612219 10 O py - 87 -0.563254 10 O s 25 0.508756 3 C px + 96 2.062601 11 C s 6 1.222000 1 C s + 105 0.976339 12 C s 52 0.867379 6 C px + 33 -0.801919 4 C s 121 -0.762005 15 H s + 51 -0.638801 6 C s 89 0.612215 10 O py + 87 -0.563253 10 O s 25 0.508755 3 C px - Vector 63 Occ=0.000000D+00 E= 2.283311D-01 + Vector 63 Occ=0.000000D+00 E= 2.283310D-01 MO Center= 1.5D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.049485 12 C s 42 -1.333784 5 C s - 44 1.044107 5 C py 24 -0.847089 3 C s - 96 -0.848506 11 C s 45 -0.747935 5 C pz - 107 0.726407 12 C py 15 0.573897 2 C s - 60 -0.562511 7 C s 116 -0.523756 13 O py + 105 2.049471 12 C s 42 -1.333777 5 C s + 44 1.044102 5 C py 24 -0.847087 3 C s + 96 -0.848534 11 C s 45 -0.747928 5 C pz + 107 0.726405 12 C py 15 0.573896 2 C s + 60 -0.562518 7 C s 116 -0.523753 13 O py - Vector 64 Occ=0.000000D+00 E= 2.401973D-01 + Vector 64 Occ=0.000000D+00 E= 2.401974D-01 MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.162630 7 C s 33 -1.058520 4 C s - 51 -1.010183 6 C s 16 0.982323 2 C px - 26 0.958537 3 C py 125 0.840363 17 H s - 62 -0.714631 7 C py 17 -0.689610 2 C py - 98 -0.673696 11 C py 69 -0.623920 8 O s + 60 2.162630 7 C s 33 -1.058519 4 C s + 51 -1.010180 6 C s 16 0.982323 2 C px + 26 0.958535 3 C py 125 0.840361 17 H s + 62 -0.714632 7 C py 17 -0.689610 2 C py + 98 -0.673697 11 C py 69 -0.623916 8 O s - Vector 65 Occ=0.000000D+00 E= 2.690637D-01 + Vector 65 Occ=0.000000D+00 E= 2.690636D-01 MO Center= 4.2D-01, 1.1D+00, 7.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.544480 12 C py 42 -1.429499 5 C s - 44 1.000767 5 C py 6 0.759954 1 C s - 53 0.751360 6 C py 78 0.710801 9 O s - 24 0.700215 3 C s 8 0.671598 1 C py - 45 -0.617338 5 C pz 123 0.606680 16 H s + 107 -1.544483 12 C py 42 1.429499 5 C s + 44 -1.000769 5 C py 6 -0.759947 1 C s + 53 -0.751358 6 C py 78 -0.710802 9 O s + 24 -0.700208 3 C s 8 -0.671595 1 C py + 45 0.617337 5 C pz 123 -0.606679 16 H s - Vector 66 Occ=0.000000D+00 E= 2.806472D-01 + Vector 66 Occ=0.000000D+00 E= 2.806471D-01 MO Center= 2.9D-02, -1.1D+00, 4.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.982654 4 C s 6 -1.464773 1 C s - 25 -1.397015 3 C px 96 1.114376 11 C s - 17 1.004990 2 C py 34 -0.977386 4 C px - 69 -0.875297 8 O s 97 -0.852008 11 C px - 51 0.804176 6 C s 7 -0.623420 1 C px + 33 1.982662 4 C s 6 -1.464783 1 C s + 25 -1.397019 3 C px 96 1.114373 11 C s + 17 1.004995 2 C py 34 -0.977392 4 C px + 69 -0.875299 8 O s 97 -0.852011 11 C px + 51 0.804190 6 C s 7 -0.623421 1 C px - Vector 67 Occ=0.000000D+00 E= 3.124288D-01 + Vector 67 Occ=0.000000D+00 E= 3.124287D-01 MO Center= 5.8D-01, -3.5D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.289187 3 C s 108 1.521517 12 C pz - 78 -1.330501 9 O s 7 -1.268371 1 C px - 53 1.122196 6 C py 8 1.109716 1 C py - 26 0.997507 3 C py 34 0.905065 4 C px - 35 0.884174 4 C py 60 -0.874344 7 C s + 24 2.289180 3 C s 108 1.521526 12 C pz + 78 -1.330507 9 O s 7 -1.268362 1 C px + 53 1.122195 6 C py 8 1.109717 1 C py + 26 0.997503 3 C py 34 0.905066 4 C px + 35 0.884165 4 C py 60 -0.874335 7 C s Vector 68 Occ=0.000000D+00 E= 3.160711D-01 MO Center= 7.3D-01, -1.2D+00, -3.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.511009 2 C s 35 -1.544232 4 C py - 6 1.226592 1 C s 24 -1.160295 3 C s - 97 -1.153389 11 C px 16 -1.011881 2 C px - 61 -1.012284 7 C px 52 -0.954880 6 C px - 51 -0.933668 6 C s 8 0.907985 1 C py + 15 2.511011 2 C s 35 -1.544238 4 C py + 6 1.226583 1 C s 24 -1.160312 3 C s + 97 -1.153384 11 C px 16 -1.011878 2 C px + 61 -1.012289 7 C px 52 -0.954885 6 C px + 51 -0.933665 6 C s 8 0.907976 1 C py Vector 69 Occ=0.000000D+00 E= 3.372770D-01 MO Center= 3.9D-01, 3.5D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.186408 7 C s 108 1.935839 12 C pz - 53 -1.510198 6 C py 8 -1.498716 1 C py - 51 1.459628 6 C s 78 -1.316375 9 O s - 6 -1.087164 1 C s 24 -1.002622 3 C s - 116 0.901968 13 O py 17 -0.859800 2 C py + 60 2.186404 7 C s 108 1.935834 12 C pz + 53 -1.510209 6 C py 8 -1.498721 1 C py + 51 1.459615 6 C s 78 -1.316371 9 O s + 6 -1.087164 1 C s 24 -1.002630 3 C s + 116 0.901968 13 O py 17 -0.859790 2 C py Vector 70 Occ=0.000000D+00 E= 3.594405D-01 MO Center= -3.4D-01, -7.0D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.925228 6 C s 97 -1.987875 11 C px - 33 -1.681962 4 C s 52 -1.494863 6 C px - 17 -1.456896 2 C py 96 -1.430165 11 C s - 61 1.133382 7 C px 53 0.841421 6 C py - 35 -0.674241 4 C py 60 0.667182 7 C s + 51 2.925235 6 C s 97 -1.987872 11 C px + 33 -1.681968 4 C s 52 -1.494869 6 C px + 17 -1.456901 2 C py 96 -1.430175 11 C s + 61 1.133382 7 C px 53 0.841412 6 C py + 35 -0.674243 4 C py 60 0.667194 7 C s Vector 71 Occ=0.000000D+00 E= 3.931784D-01 MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.272021 1 C s 60 -2.188296 7 C s - 25 1.981733 3 C px 51 1.987445 6 C s - 98 -1.368230 11 C py 69 -1.298896 8 O s - 35 1.276055 4 C py 52 1.261826 6 C px - 61 1.189809 7 C px 53 1.085781 6 C py + 6 2.272029 1 C s 60 -2.188296 7 C s + 25 1.981732 3 C px 51 1.987442 6 C s + 98 -1.368237 11 C py 69 -1.298900 8 O s + 35 1.276048 4 C py 52 1.261822 6 C px + 61 1.189811 7 C px 53 1.085790 6 C py - Vector 72 Occ=0.000000D+00 E= 4.912662D-01 + Vector 72 Occ=0.000000D+00 E= 4.912663D-01 MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.456261 1 C s 53 2.338608 6 C py - 15 -2.295156 2 C s 24 -2.018105 3 C s - 33 1.996504 4 C s 8 1.746802 1 C py - 16 1.694125 2 C px 34 -1.680239 4 C px - 62 -1.642254 7 C py 26 -1.498691 3 C py + 6 2.456259 1 C s 53 2.338607 6 C py + 15 -2.295151 2 C s 24 -2.018108 3 C s + 33 1.996505 4 C s 8 1.746803 1 C py + 16 1.694123 2 C px 34 -1.680242 4 C px + 62 -1.642251 7 C py 26 -1.498692 3 C py - Vector 73 Occ=0.000000D+00 E= 4.993066D-01 + Vector 73 Occ=0.000000D+00 E= 4.993065D-01 MO Center= 3.3D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.174483 6 C py 6 2.007402 1 C s - 15 -1.851077 2 C s 61 1.697950 7 C px - 8 1.684287 1 C py 24 -1.671638 3 C s - 34 -1.634753 4 C px 33 1.550615 4 C s - 16 1.496353 2 C px 26 -1.316111 3 C py + 53 2.174473 6 C py 6 2.007370 1 C s + 15 -1.851044 2 C s 61 1.697959 7 C px + 8 1.684281 1 C py 24 -1.671616 3 C s + 34 -1.634740 4 C px 33 1.550589 4 C s + 16 1.496338 2 C px 26 -1.316092 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125036D-01 + Vector 74 Occ=0.000000D+00 E= 5.125034D-01 MO Center= 2.5D-01, 1.6D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.537518 6 C px 6 -1.409170 1 C s - 33 -1.362248 4 C s 15 1.272841 2 C s - 60 -1.242609 7 C s 24 1.226996 3 C s - 7 -1.211074 1 C px 35 -1.144119 4 C py - 62 1.086737 7 C py 26 0.923760 3 C py + 52 -1.537503 6 C px 6 1.409204 1 C s + 33 1.362269 4 C s 15 -1.272872 2 C s + 60 1.242608 7 C s 24 -1.227022 3 C s + 7 1.211066 1 C px 35 1.144097 4 C py + 62 -1.086747 7 C py 26 -0.923781 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264765440 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -15474,31 +15483,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01904767 y = -0.01704130 z = 0.07902525 + x = -0.01904724 y = -0.01704183 z = 0.07902419 moments of inertia (a.u.) ------------------ - 2476.919819221108 63.050160168890 48.804259170791 - 63.050160168890 1596.272815572930 -46.660425161390 - 48.804259170791 -46.660425161390 3678.548452042389 + 2476.921906442780 63.046804562544 48.802377498863 + 63.046804562544 1596.274278502167 -46.660019673593 + 48.802377498863 -46.660019673593 3678.551389861276 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.649180 -0.671980 -0.671980 1.993139 - 1 0 1 0 0.241304 -0.406668 -0.406668 1.054639 - 1 0 0 1 -0.755591 -3.228523 -3.228523 5.701455 + 1 1 0 0 0.649177 -0.672000 -0.672000 1.993177 + 1 0 1 0 0.241306 -0.406644 -0.406644 1.054594 + 1 0 0 1 -0.755590 -3.228479 -3.228479 5.701367 - 2 2 0 0 -52.009543 -402.341810 -402.341810 752.674077 - 2 1 1 0 -6.670680 19.581389 19.581389 -45.833459 - 2 1 0 1 -0.134933 14.375810 14.375810 -28.886553 - 2 0 2 0 -44.798978 -660.838540 -660.838540 1276.878102 - 2 0 1 1 -2.998379 -7.097740 -7.097740 11.197101 - 2 0 0 2 -60.313533 -82.113761 -82.113761 103.913988 + 2 2 0 0 -52.009547 -402.342103 -402.342103 752.674659 + 2 1 1 0 -6.670689 19.580512 19.580512 -45.831714 + 2 1 0 1 -0.134952 14.375311 14.375311 -28.885573 + 2 0 2 0 -44.798973 -660.839034 -660.839034 1276.879094 + 2 0 1 1 -2.998378 -7.097636 -7.097636 11.196893 + 2 0 0 2 -60.313544 -82.113833 -82.113833 103.914121 Parallel integral file used 505 records with 0 large values @@ -15522,39 +15531,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.630866 -4.373934 0.374157 0.000017 -0.000224 0.000288 - 2 C 3.746404 -1.647581 -0.685731 0.000041 -0.000489 -0.000083 - 3 C 1.689928 -5.611684 0.306662 0.000051 0.000199 0.000030 - 4 C 3.889973 -4.241850 -0.232121 -0.000072 0.000174 -0.000046 - 5 C 0.832810 6.569512 -0.544064 -0.000147 -0.000062 0.000132 - 6 C -0.824057 -1.757009 -0.087345 -0.000238 -0.000394 -0.000001 - 7 C 1.416335 -0.413004 -0.609129 -0.000223 0.000648 -0.000050 - 8 O -5.330538 -1.950514 0.463962 -0.000285 0.000038 -0.000061 - 9 O 0.972182 3.506430 2.912464 0.000397 0.000234 -0.000550 - 10 O -3.592832 1.863089 -0.474458 0.000145 -0.000034 -0.000097 - 11 C -3.406433 -0.694034 0.006380 0.000636 -0.000158 -0.000168 - 12 C 1.052956 4.017679 0.657123 -0.000136 -0.000454 0.000369 - 13 O 1.436596 2.178059 -1.221750 0.000054 -0.000003 0.000252 - 14 H -5.373916 2.365205 -0.324711 -0.000423 0.000225 0.000157 - 15 H -2.361360 -5.390968 0.776976 -0.000017 0.000147 -0.000047 - 16 H 5.418645 -0.543325 -1.104637 0.000068 0.000085 0.000029 - 17 H 1.785556 -7.626985 0.663955 -0.000025 -0.000072 -0.000093 - 18 H 5.709933 -5.183593 -0.290676 0.000062 0.000089 0.000064 - 19 H -0.766986 6.570978 -1.853607 -0.000034 0.000009 -0.000108 - 20 H 0.559138 7.998851 0.913179 -0.000057 -0.000068 -0.000119 - 21 H 2.536559 6.999386 -1.636350 0.000186 0.000109 0.000105 + 1 C -0.630867 -4.373935 0.374159 0.000017 -0.000224 0.000288 + 2 C 3.746400 -1.647580 -0.685732 0.000040 -0.000489 -0.000083 + 3 C 1.689928 -5.611683 0.306665 0.000051 0.000199 0.000030 + 4 C 3.889972 -4.241849 -0.232119 -0.000072 0.000174 -0.000045 + 5 C 0.832813 6.569517 -0.544062 -0.000147 -0.000062 0.000132 + 6 C -0.824059 -1.757011 -0.087346 -0.000238 -0.000395 -0.000001 + 7 C 1.416331 -0.413003 -0.609131 -0.000223 0.000648 -0.000050 + 8 O -5.330540 -1.950521 0.463962 -0.000285 0.000038 -0.000061 + 9 O 0.972202 3.506434 2.912464 0.000398 0.000233 -0.000550 + 10 O -3.592836 1.863083 -0.474467 0.000145 -0.000034 -0.000097 + 11 C -3.406437 -0.694038 0.006377 0.000636 -0.000158 -0.000168 + 12 C 1.052964 4.017682 0.657122 -0.000136 -0.000454 0.000369 + 13 O 1.436591 2.178060 -1.221753 0.000054 -0.000003 0.000252 + 14 H -5.373920 2.365194 -0.324719 -0.000422 0.000224 0.000157 + 15 H -2.361360 -5.390971 0.776978 -0.000017 0.000147 -0.000047 + 16 H 5.418642 -0.543324 -1.104638 0.000068 0.000086 0.000029 + 17 H 1.785556 -7.626984 0.663960 -0.000025 -0.000072 -0.000093 + 18 H 5.709931 -5.183592 -0.290673 0.000062 0.000089 0.000064 + 19 H -0.766992 6.570986 -1.853595 -0.000034 0.000009 -0.000108 + 20 H 0.559150 7.998855 0.913184 -0.000057 -0.000067 -0.000119 + 21 H 2.536558 6.999391 -1.636354 0.000186 0.000109 0.000105 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.53 | + | CPU | 0.07 | 15.86 | ---------------------------------------- - | WALL | 0.07 | 17.53 | + | WALL | 0.07 | 15.95 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -648.49561398 -1.3D-05 0.00060 0.00012 0.00994 0.03920 1171.2 +@ 9 -648.49561398 -1.3D-05 0.00060 0.00012 0.00994 0.03921 1178.9 ok @@ -15584,81 +15593,81 @@ rate(mb/s): 0.00e+00 0.00e+00 16 Stretch 7 13 1.40898 -0.00024 17 Stretch 8 11 1.23994 0.00020 18 Stretch 9 12 1.22450 -0.00060 - 19 Stretch 10 11 1.38042 0.00019 + 19 Stretch 10 11 1.38041 0.00019 20 Stretch 10 14 0.98245 0.00048 21 Stretch 12 13 1.40621 -0.00031 - 22 Bend 1 3 4 119.66213 0.00006 - 23 Bend 1 3 17 119.96011 -0.00004 - 24 Bend 1 6 7 117.93330 -0.00003 + 22 Bend 1 3 4 119.66214 0.00006 + 23 Bend 1 3 17 119.96009 -0.00004 + 24 Bend 1 6 7 117.93331 -0.00003 25 Bend 1 6 11 115.77658 0.00007 - 26 Bend 2 4 3 119.91848 0.00007 - 27 Bend 2 4 18 119.68686 -0.00008 - 28 Bend 2 7 6 120.82069 -0.00010 - 29 Bend 2 7 13 116.23267 -0.00003 - 30 Bend 3 1 6 121.43816 -0.00005 - 31 Bend 3 1 15 121.12689 0.00010 - 32 Bend 3 4 18 120.39403 0.00002 - 33 Bend 4 2 7 120.22499 0.00005 - 34 Bend 4 2 16 121.41705 -0.00001 - 35 Bend 4 3 17 120.37742 -0.00002 - 36 Bend 5 12 9 127.61984 -0.00004 - 37 Bend 5 12 13 109.60148 0.00000 - 38 Bend 6 1 15 117.43448 -0.00005 - 39 Bend 6 7 13 122.84585 0.00013 - 40 Bend 6 11 8 124.15783 0.00006 - 41 Bend 6 11 10 115.64378 0.00012 - 42 Bend 7 2 16 118.35794 -0.00004 - 43 Bend 7 6 11 126.28775 -0.00005 - 44 Bend 7 13 12 120.65722 -0.00002 - 45 Bend 8 11 10 120.19699 -0.00018 - 46 Bend 9 12 13 122.76670 0.00003 - 47 Bend 11 10 14 108.59042 0.00007 + 26 Bend 2 4 3 119.91847 0.00007 + 27 Bend 2 4 18 119.68687 -0.00008 + 28 Bend 2 7 6 120.82064 -0.00010 + 29 Bend 2 7 13 116.23268 -0.00003 + 30 Bend 3 1 6 121.43817 -0.00005 + 31 Bend 3 1 15 121.12686 0.00010 + 32 Bend 3 4 18 120.39401 0.00002 + 33 Bend 4 2 7 120.22501 0.00005 + 34 Bend 4 2 16 121.41702 -0.00001 + 35 Bend 4 3 17 120.37745 -0.00002 + 36 Bend 5 12 9 127.61979 -0.00004 + 37 Bend 5 12 13 109.60155 0.00000 + 38 Bend 6 1 15 117.43451 -0.00005 + 39 Bend 6 7 13 122.84588 0.00013 + 40 Bend 6 11 8 124.15779 0.00006 + 41 Bend 6 11 10 115.64373 0.00012 + 42 Bend 7 2 16 118.35795 -0.00004 + 43 Bend 7 6 11 126.28774 -0.00005 + 44 Bend 7 13 12 120.65723 -0.00002 + 45 Bend 8 11 10 120.19708 -0.00018 + 46 Bend 9 12 13 122.76667 0.00003 + 47 Bend 11 10 14 108.59027 0.00007 48 Bend 12 5 19 109.25692 0.00003 - 49 Bend 12 5 20 109.62963 0.00001 - 50 Bend 12 5 21 110.33431 -0.00001 - 51 Bend 19 5 20 110.17403 -0.00002 - 52 Bend 19 5 21 107.61762 0.00002 - 53 Bend 20 5 21 109.80277 -0.00003 - 54 Torsion 1 3 4 2 0.29956 -0.00001 - 55 Torsion 1 3 4 18 -179.99268 -0.00002 - 56 Torsion 1 6 7 2 0.53855 0.00003 - 57 Torsion 1 6 7 13 176.74913 0.00002 - 58 Torsion 1 6 11 8 0.27464 -0.00002 - 59 Torsion 1 6 11 10 -179.29471 -0.00005 - 60 Torsion 2 4 3 17 -179.91067 -0.00003 - 61 Torsion 2 7 6 11 -178.87581 0.00003 - 62 Torsion 2 7 13 12 -108.64059 0.00014 - 63 Torsion 3 1 6 7 -0.35935 -0.00002 - 64 Torsion 3 1 6 11 179.11643 -0.00002 - 65 Torsion 3 4 2 7 -0.12121 0.00002 - 66 Torsion 3 4 2 16 179.93268 -0.00002 - 67 Torsion 4 2 7 6 -0.30652 -0.00003 - 68 Torsion 4 2 7 13 -176.75768 -0.00003 - 69 Torsion 4 3 1 6 -0.05433 0.00001 - 70 Torsion 4 3 1 15 179.69107 -0.00002 - 71 Torsion 5 12 13 7 -172.71802 0.00014 - 72 Torsion 6 1 3 17 -179.84499 0.00003 - 73 Torsion 6 7 2 16 179.64123 0.00001 - 74 Torsion 6 7 13 12 74.98710 0.00015 - 75 Torsion 6 11 10 14 -178.74018 0.00008 - 76 Torsion 7 2 4 18 -179.83104 0.00003 + 49 Bend 12 5 20 109.62964 0.00001 + 50 Bend 12 5 21 110.33429 -0.00001 + 51 Bend 19 5 20 110.17395 -0.00002 + 52 Bend 19 5 21 107.61779 0.00002 + 53 Bend 20 5 21 109.80269 -0.00003 + 54 Torsion 1 3 4 2 0.29955 -0.00001 + 55 Torsion 1 3 4 18 -179.99269 -0.00002 + 56 Torsion 1 6 7 2 0.53860 0.00003 + 57 Torsion 1 6 7 13 176.74919 0.00002 + 58 Torsion 1 6 11 8 0.27471 -0.00002 + 59 Torsion 1 6 11 10 -179.29463 -0.00005 + 60 Torsion 2 4 3 17 -179.91069 -0.00003 + 61 Torsion 2 7 6 11 -178.87577 0.00003 + 62 Torsion 2 7 13 12 -108.64024 0.00014 + 63 Torsion 3 1 6 7 -0.35938 -0.00002 + 64 Torsion 3 1 6 11 179.11640 -0.00002 + 65 Torsion 3 4 2 7 -0.12118 0.00002 + 66 Torsion 3 4 2 16 179.93266 -0.00002 + 67 Torsion 4 2 7 6 -0.30656 -0.00003 + 68 Torsion 4 2 7 13 -176.75773 -0.00003 + 69 Torsion 4 3 1 6 -0.05432 0.00001 + 70 Torsion 4 3 1 15 179.69106 -0.00002 + 71 Torsion 5 12 13 7 -172.71803 0.00014 + 72 Torsion 6 1 3 17 -179.84497 0.00003 + 73 Torsion 6 7 2 16 179.64122 0.00001 + 74 Torsion 6 7 13 12 74.98744 0.00015 + 75 Torsion 6 11 10 14 -178.74015 0.00008 + 76 Torsion 7 2 4 18 -179.83101 0.00003 77 Torsion 7 6 1 15 179.88620 0.00000 - 78 Torsion 7 6 11 8 179.70005 -0.00002 - 79 Torsion 7 6 11 10 0.13071 -0.00005 - 80 Torsion 7 13 12 9 8.45349 0.00017 - 81 Torsion 8 11 10 14 1.67214 0.00005 - 82 Torsion 9 12 5 19 -121.36437 -0.00006 - 83 Torsion 9 12 5 20 -0.53689 -0.00006 - 84 Torsion 9 12 5 21 120.51204 -0.00010 + 78 Torsion 7 6 11 8 179.70013 -0.00002 + 79 Torsion 7 6 11 10 0.13079 -0.00005 + 80 Torsion 7 13 12 9 8.45352 0.00017 + 81 Torsion 8 11 10 14 1.67217 0.00005 + 82 Torsion 9 12 5 19 -121.36435 -0.00006 + 83 Torsion 9 12 5 20 -0.53697 -0.00006 + 84 Torsion 9 12 5 21 120.51186 -0.00010 85 Torsion 11 6 1 15 -0.63802 0.00000 - 86 Torsion 11 6 7 13 -2.66523 0.00002 - 87 Torsion 13 7 2 16 3.19006 0.00001 - 88 Torsion 13 12 5 19 59.87934 -0.00003 - 89 Torsion 13 12 5 20 -179.29318 -0.00003 - 90 Torsion 13 12 5 21 -58.24425 -0.00007 + 86 Torsion 11 6 7 13 -2.66517 0.00002 + 87 Torsion 13 7 2 16 3.19005 0.00001 + 88 Torsion 13 12 5 19 59.87939 -0.00003 + 89 Torsion 13 12 5 20 -179.29322 -0.00003 + 90 Torsion 13 12 5 21 -58.24439 -0.00007 91 Torsion 15 1 3 17 -0.09959 0.00000 - 92 Torsion 16 2 4 18 0.22285 -0.00001 - 93 Torsion 17 3 4 18 -0.20291 -0.00004 + 92 Torsion 16 2 4 18 0.22283 -0.00001 + 93 Torsion 17 3 4 18 -0.20293 -0.00004 NWChem DFT Module @@ -15739,21 +15748,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1156.2 - Time prior to 1st pass: 1156.2 + Time after variat. SCF: 1090.4 + Time prior to 1st pass: 1090.4 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.956D+06 #integrals = 2.206D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -15762,21 +15771,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955691865 -1.43D+03 1.44D-04 1.85D-04 1174.8 - d= 0,ls=0.0,diis 2 -648.4956203896 -5.12D-05 2.45D-05 3.37D-06 1181.3 - d= 0,ls=0.0,diis 3 -648.4956207205 -3.31D-07 1.21D-05 3.85D-06 1187.8 - d= 0,ls=0.0,diis 4 -648.4956210634 -3.43D-07 4.63D-06 4.92D-07 1194.4 + d= 0,ls=0.0,diis 1 -648.4955691662 -1.43D+03 1.44D-04 1.86D-04 1109.0 + d= 0,ls=0.0,diis 2 -648.4956203870 -5.12D-05 2.45D-05 3.37D-06 1114.7 + d= 0,ls=0.0,diis 3 -648.4956207185 -3.31D-07 1.21D-05 3.84D-06 1120.5 + d= 0,ls=0.0,diis 4 -648.4956210609 -3.42D-07 4.63D-06 4.92D-07 1126.2 - Total DFT energy = -648.495621063395 - One electron energy = -2427.522891231924 - Coulomb energy = 1087.053454802080 - Exchange-Corr. energy = -86.121857048576 - Nuclear repulsion energy = 778.095672415025 + Total DFT energy = -648.495621060907 + One electron energy = -2427.522810952195 + Coulomb energy = 1087.053415717910 + Exchange-Corr. energy = -86.121856704617 + Nuclear repulsion energy = 778.095630877994 - Numeric. integr. density = 93.999967653062 + Numeric. integr. density = 93.999967652438 - Total iterative time = 38.2s + Total iterative time = 35.9s @@ -15802,7 +15811,7 @@ aspirin MO Center= 3.5D-02, 1.2D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.327931 13 O s 110 0.291515 13 O s + 114 0.327932 13 O s 110 0.291515 13 O s 74 0.218276 9 O s 78 0.212422 9 O s 101 0.208031 12 C s 87 -0.164625 10 O s 83 -0.152229 10 O s @@ -15811,16 +15820,16 @@ aspirin MO Center= 5.8D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352705 13 O s 74 -0.350229 9 O s - 78 -0.346414 9 O s 110 0.279542 13 O s - 104 -0.218123 12 C pz 73 0.158564 9 O s + 114 -0.352705 13 O s 74 0.350229 9 O s + 78 0.346414 9 O s 110 -0.279542 13 O s + 104 0.218123 12 C pz 73 -0.158564 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030307D+00 + Vector 17 Occ=2.000000D+00 E=-1.030306D+00 MO Center= -2.3D+00, -2.1D-01, 3.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376800 8 O s 65 0.350823 8 O s - 87 -0.351943 10 O s 83 -0.297218 10 O s + 69 0.376800 8 O s 65 0.350824 8 O s + 87 -0.351943 10 O s 83 -0.297217 10 O s 94 -0.184611 11 C py 64 -0.160725 8 O s Vector 18 Occ=2.000000D+00 E=-8.822266D-01 @@ -15828,14 +15837,14 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201848 6 C s 2 0.179818 1 C s - 56 0.172237 7 C s 11 0.169146 2 C s - 20 0.166974 3 C s 29 0.167691 4 C s + 56 0.172237 7 C s 11 0.169145 2 C s + 20 0.166975 3 C s 29 0.167691 4 C s Vector 19 Occ=2.000000D+00 E=-7.921153D-01 MO Center= 5.8D-01, -8.3D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.227952 4 C s 47 -0.224672 6 C s + 29 0.227952 4 C s 47 -0.224673 6 C s 20 0.165555 3 C s 33 0.162857 4 C s Vector 20 Occ=2.000000D+00 E=-7.859643D-01 @@ -15852,7 +15861,7 @@ aspirin 38 0.261991 5 C s 42 0.240403 5 C s 20 -0.184807 3 C s 11 0.154965 2 C s - Vector 22 Occ=2.000000D+00 E=-6.836472D-01 + Vector 22 Occ=2.000000D+00 E=-6.836473D-01 MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -15860,7 +15869,7 @@ aspirin 96 0.172150 11 C s 84 0.167839 10 O px 85 -0.164635 10 O py - Vector 23 Occ=2.000000D+00 E=-6.473612D-01 + Vector 23 Occ=2.000000D+00 E=-6.473613D-01 MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -15870,27 +15879,27 @@ aspirin MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218037 7 C px 85 -0.182523 10 O py + 57 0.218037 7 C px 85 -0.182524 10 O py 48 -0.170440 6 C px 11 0.151971 2 C s Vector 25 Occ=2.000000D+00 E=-5.915712D-01 MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.195035 13 O py 85 -0.188755 10 O py - 58 -0.184904 7 C py 94 0.175264 11 C py - 48 0.153772 6 C px + 112 -0.195035 13 O py 85 0.188755 10 O py + 58 0.184904 7 C py 94 -0.175264 11 C py + 48 -0.153772 6 C px Vector 26 Occ=2.000000D+00 E=-5.323223D-01 MO Center= 1.4D-01, -1.0D+00, -8.6D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197384 11 C py 22 0.194375 3 C py - 13 -0.185354 2 C py 85 -0.186009 10 O py - 124 -0.161164 17 H s 6 0.151453 1 C s - 48 0.150747 6 C px + 94 -0.197384 11 C py 22 -0.194375 3 C py + 13 0.185354 2 C py 85 0.186010 10 O py + 124 0.161164 17 H s 6 -0.151453 1 C s + 48 -0.150747 6 C px - Vector 27 Occ=2.000000D+00 E=-5.100195D-01 + Vector 27 Occ=2.000000D+00 E=-5.100196D-01 MO Center= 2.6D-01, -7.4D-01, -2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -15905,29 +15914,29 @@ aspirin 103 0.288958 12 C py 41 0.218157 5 C pz 76 0.209780 9 O py 40 -0.198245 5 C py 105 0.172040 12 C s 101 0.167101 12 C s - 78 -0.166185 9 O s + 78 -0.166184 9 O s - Vector 29 Occ=2.000000D+00 E=-4.863798D-01 + Vector 29 Occ=2.000000D+00 E=-4.863799D-01 MO Center= 4.5D-01, -2.9D-01, -5.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.204544 4 C px 51 0.163455 6 C s 85 -0.159204 10 O py 97 -0.158913 11 C px - 126 0.159380 18 H s 31 -0.150872 4 C py + 126 0.159380 18 H s 31 -0.150873 4 C py Vector 30 Occ=2.000000D+00 E=-4.734710D-01 MO Center= 3.2D-01, 6.1D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.272693 9 O s 77 0.237676 9 O pz - 113 -0.218482 13 O pz 51 0.161997 6 C s + 113 -0.218482 13 O pz 51 0.161996 6 C s - Vector 31 Occ=2.000000D+00 E=-4.710257D-01 + Vector 31 Occ=2.000000D+00 E=-4.710258D-01 MO Center= -8.9D-01, -5.5D-01, 6.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.249644 8 O s 84 0.229257 10 O px - 66 -0.200383 8 O px 87 0.194667 10 O s + 66 -0.200383 8 O px 87 0.194666 10 O s 67 -0.184683 8 O py 31 -0.164176 4 C py 65 0.153229 8 O s 92 -0.151092 11 C s @@ -15935,14 +15944,14 @@ aspirin MO Center= -2.0D-01, 1.0D+00, 4.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.223885 5 C px 102 0.202387 12 C px + 39 0.223886 5 C px 102 0.202387 12 C px 69 0.162361 8 O s 75 0.162018 9 O px Vector 33 Occ=2.000000D+00 E=-4.537122D-01 MO Center= -1.2D+00, 3.8D-02, 1.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.283412 11 C pz 86 0.263440 10 O pz + 95 0.283413 11 C pz 86 0.263441 10 O pz 68 0.249690 8 O pz 90 0.167442 10 O pz 99 0.158629 11 C pz @@ -15950,12 +15959,12 @@ aspirin MO Center= 5.8D-01, -8.6D-01, -3.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.231182 1 C py 12 0.223851 2 C px - 13 0.191450 2 C py 122 0.191367 16 H s - 3 0.171678 1 C px 49 -0.169936 6 C py + 4 0.231183 1 C py 12 0.223852 2 C px + 13 0.191450 2 C py 122 0.191368 16 H s + 3 0.171680 1 C px 49 -0.169936 6 C py 120 -0.168328 15 H s - Vector 35 Occ=2.000000D+00 E=-4.183249D-01 + Vector 35 Occ=2.000000D+00 E=-4.183248D-01 MO Center= 4.4D-01, 2.7D+00, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -15966,8 +15975,8 @@ aspirin MO Center= 4.3D-01, 3.8D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.276142 9 O pz 104 -0.199045 12 C pz - 113 0.190715 13 O pz 22 0.180343 3 C py + 77 0.276143 9 O pz 104 -0.199046 12 C pz + 113 0.190714 13 O pz 22 0.180343 3 C py 81 0.154356 9 O pz Vector 37 Occ=2.000000D+00 E=-4.036897D-01 @@ -15980,12 +15989,12 @@ aspirin 70 0.166358 8 O px 93 -0.158185 11 C px 88 0.152020 10 O px - Vector 38 Occ=2.000000D+00 E=-3.935875D-01 + Vector 38 Occ=2.000000D+00 E=-3.935876D-01 MO Center= 7.4D-01, 4.1D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.247887 13 O px 39 -0.237522 5 C px - 21 -0.221566 3 C px 30 0.202418 4 C px + 111 0.247887 13 O px 39 -0.237521 5 C px + 21 -0.221567 3 C px 30 0.202418 4 C px 3 0.190278 1 C px 115 0.151524 13 O px Vector 39 Occ=2.000000D+00 E=-3.831832D-01 @@ -16010,94 +16019,94 @@ aspirin MO Center= 6.6D-01, -5.8D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.275385 13 O pz 117 0.189417 13 O pz + 113 0.275386 13 O pz 117 0.189417 13 O pz 5 -0.185874 1 C pz 32 -0.186790 4 C pz - 112 -0.169583 13 O py 49 -0.154503 6 C py + 112 -0.169583 13 O py 49 -0.154502 6 C py 77 0.153476 9 O pz Vector 42 Occ=2.000000D+00 E=-3.252813D-01 MO Center= -1.8D+00, 1.4D-01, -5.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.439010 10 O pz 68 -0.376593 8 O pz + 86 0.439010 10 O pz 68 -0.376594 8 O pz 90 0.344683 10 O pz 72 -0.265815 8 O pz - 111 0.184374 13 O px + 111 0.184372 13 O px - Vector 43 Occ=2.000000D+00 E=-3.128192D-01 + Vector 43 Occ=2.000000D+00 E=-3.128191D-01 MO Center= 4.0D-01, 8.3D-01, 1.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.447120 13 O px 75 -0.345765 9 O px - 115 0.331230 13 O px 79 -0.245751 9 O px - 86 -0.190766 10 O pz + 111 0.447121 13 O px 75 -0.345765 9 O px + 115 0.331231 13 O px 79 -0.245751 9 O px + 86 -0.190765 10 O pz Vector 44 Occ=2.000000D+00 E=-2.885560D-01 MO Center= -1.8D+00, -2.3D-01, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.442619 8 O py 71 0.292204 8 O py - 66 -0.281296 8 O px 76 -0.258243 9 O py + 67 0.442621 8 O py 71 0.292205 8 O py + 66 -0.281297 8 O px 76 -0.258241 9 O py 51 0.251873 6 C s 85 0.210087 10 O py - 98 0.203979 11 C py 89 0.201644 10 O py - 52 -0.175333 6 C px 87 -0.175344 10 O s + 98 0.203980 11 C py 89 0.201645 10 O py + 52 -0.175334 6 C px 87 -0.175344 10 O s Vector 45 Occ=2.000000D+00 E=-2.845034D-01 MO Center= -8.9D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.491874 9 O py 80 0.319271 9 O py - 67 0.229592 8 O py 42 -0.205100 5 C s - 114 0.189357 13 O s 107 0.156107 12 C py - 71 0.154847 8 O py + 76 0.491876 9 O py 80 0.319272 9 O py + 67 0.229589 8 O py 42 -0.205101 5 C s + 114 0.189358 13 O s 107 0.156108 12 C py + 71 0.154845 8 O py Vector 46 Occ=2.000000D+00 E=-2.736612D-01 MO Center= 4.0D-01, -1.4D+00, -3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317908 6 C pz 32 -0.290066 4 C pz - 14 -0.241982 2 C pz 5 0.233118 1 C pz - 54 0.233432 6 C pz 68 -0.220555 8 O pz - 36 -0.206087 4 C pz 18 -0.169093 2 C pz - 72 -0.161874 8 O pz 9 0.151360 1 C pz + 50 -0.317908 6 C pz 32 0.290067 4 C pz + 14 0.241982 2 C pz 5 -0.233118 1 C pz + 54 -0.233432 6 C pz 68 0.220555 8 O pz + 36 0.206087 4 C pz 18 0.169093 2 C pz + 72 0.161874 8 O pz 9 -0.151360 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.609509D-01 + Vector 47 Occ=2.000000D+00 E=-2.609510D-01 MO Center= 7.5D-01, -9.1D-01, -2.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.292653 3 C pz 59 -0.287808 7 C pz - 113 0.245439 13 O pz 14 -0.219619 2 C pz + 113 0.245439 13 O pz 14 -0.219620 2 C pz 27 0.212002 3 C pz 117 0.200735 13 O pz - 5 0.194389 1 C pz 63 -0.174047 7 C pz - 18 -0.167386 2 C pz 76 0.150128 9 O py + 5 0.194390 1 C pz 63 -0.174047 7 C pz + 18 -0.167386 2 C pz 76 0.150129 9 O py - Vector 48 Occ=0.000000D+00 E=-6.455283D-02 + Vector 48 Occ=0.000000D+00 E=-6.455286D-02 MO Center= -4.1D-01, -1.1D+00, -2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.332711 11 C pz 36 0.318343 4 C pz + 95 0.332712 11 C pz 36 0.318343 4 C pz 54 0.282350 6 C pz 32 0.275591 4 C pz - 68 -0.276567 8 O pz 72 -0.266335 8 O pz + 68 -0.276568 8 O pz 72 -0.266335 8 O pz 9 -0.250531 1 C pz 99 0.247284 11 C pz 59 -0.231534 7 C pz 63 -0.226527 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.934255D-02 + Vector 49 Occ=0.000000D+00 E=-1.934253D-02 MO Center= 7.9D-01, -7.5D-01, 5.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.383866 2 C pz 9 0.376973 1 C pz - 27 -0.346614 3 C pz 63 -0.312449 7 C pz - 59 -0.293887 7 C pz 14 0.290539 2 C pz - 5 0.285445 1 C pz 102 0.268492 12 C px - 23 -0.259825 3 C pz 106 0.238164 12 C px + 27 -0.346614 3 C pz 63 -0.312450 7 C pz + 59 -0.293888 7 C pz 14 0.290539 2 C pz + 5 0.285445 1 C pz 102 0.268490 12 C px + 23 -0.259826 3 C pz 106 0.238162 12 C px - Vector 50 Occ=0.000000D+00 E=-5.905466D-03 + Vector 50 Occ=0.000000D+00 E=-5.905515D-03 MO Center= 5.7D-01, 1.3D+00, 3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.494716 12 C px 106 0.414518 12 C px - 79 -0.349951 9 O px 75 -0.345927 9 O px - 129 0.320420 19 H s 133 -0.296402 21 H s - 27 0.217311 3 C pz 63 0.217327 7 C pz + 102 0.494717 12 C px 106 0.414519 12 C px + 79 -0.349951 9 O px 75 -0.345928 9 O px + 129 0.320420 19 H s 133 -0.296403 21 H s + 27 0.217310 3 C pz 63 0.217326 7 C pz 15 0.216186 2 C s 111 -0.202897 13 O px Vector 51 Occ=0.000000D+00 E= 3.932769D-02 @@ -16110,239 +16119,239 @@ aspirin 32 0.290345 4 C pz 72 0.276020 8 O pz 50 0.259720 6 C pz 68 0.253822 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.915826D-02 + Vector 52 Occ=0.000000D+00 E= 5.915818D-02 MO Center= -2.5D+00, 1.1D+00, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.326931 14 H s 87 -0.826313 10 O s - 96 0.507445 11 C s 52 0.439157 6 C px + 119 1.326932 14 H s 87 -0.826312 10 O s + 96 0.507444 11 C s 52 0.439156 6 C px 88 0.440044 10 O px 60 -0.375968 7 C s 42 -0.361438 5 C s 129 0.355029 19 H s 51 -0.277414 6 C s 84 0.274357 10 O px - Vector 53 Occ=0.000000D+00 E= 8.472870D-02 + Vector 53 Occ=0.000000D+00 E= 8.472868D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.967602 18 H s 123 0.825816 16 H s - 33 -0.803548 4 C s 125 0.738890 17 H s - 24 -0.665748 3 C s 42 0.551210 5 C s - 121 0.498405 15 H s 15 -0.480935 2 C s + 127 0.967602 18 H s 123 0.825815 16 H s + 33 -0.803548 4 C s 125 0.738891 17 H s + 24 -0.665748 3 C s 42 0.551209 5 C s + 121 0.498406 15 H s 15 -0.480935 2 C s 114 0.457392 13 O s 6 -0.439569 1 C s - Vector 54 Occ=0.000000D+00 E= 1.109468D-01 + Vector 54 Occ=0.000000D+00 E= 1.109467D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.117102 5 C s 133 -1.138726 21 H s - 131 -0.977766 20 H s 129 -0.810332 19 H s - 105 -0.644513 12 C s 114 0.454435 13 O s - 125 -0.404104 17 H s 123 -0.401090 16 H s - 119 0.354833 14 H s 127 -0.320736 18 H s + 42 2.117103 5 C s 133 -1.138726 21 H s + 131 -0.977766 20 H s 129 -0.810331 19 H s + 105 -0.644514 12 C s 114 0.454435 13 O s + 125 -0.404104 17 H s 123 -0.401089 16 H s + 119 0.354833 14 H s 127 -0.320735 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282565D-01 + Vector 55 Occ=0.000000D+00 E= 1.282564D-01 MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024647 17 H s 133 -0.792745 21 H s - 129 -0.755821 19 H s 24 -0.711173 3 C s - 45 -0.708741 5 C pz 114 -0.583601 13 O s - 131 0.550048 20 H s 26 0.494383 3 C py - 42 0.495046 5 C s 127 0.463163 18 H s + 125 1.024647 17 H s 133 -0.792746 21 H s + 129 -0.755822 19 H s 24 -0.711172 3 C s + 45 -0.708742 5 C pz 114 -0.583601 13 O s + 131 0.550050 20 H s 26 0.494382 3 C py + 42 0.495046 5 C s 127 0.463161 18 H s Vector 56 Occ=0.000000D+00 E= 1.407385D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.267183 16 H s 24 1.006621 3 C s + 123 1.267184 16 H s 24 1.006620 3 C s 121 -0.957000 15 H s 15 -0.917454 2 C s - 125 -0.848497 17 H s 33 -0.652729 4 C s - 127 0.628890 18 H s 6 0.599064 1 C s - 7 -0.588601 1 C px 129 -0.528457 19 H s + 125 -0.848496 17 H s 33 -0.652730 4 C s + 127 0.628891 18 H s 6 0.599065 1 C s + 7 -0.588601 1 C px 129 -0.528458 19 H s Vector 57 Occ=0.000000D+00 E= 1.505278D-01 MO Center= 4.5D-01, -7.2D-01, -2.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.747944 12 C s 131 -0.612565 20 H s - 54 0.518764 6 C pz 33 0.482874 4 C s - 127 -0.481098 18 H s 9 -0.476063 1 C pz - 44 0.462326 5 C py 27 0.424296 3 C pz - 36 -0.394550 4 C pz 18 0.370503 2 C pz + 105 0.747942 12 C s 131 -0.612554 20 H s + 54 0.518765 6 C pz 33 0.482874 4 C s + 127 -0.481098 18 H s 9 -0.476065 1 C pz + 44 0.462321 5 C py 27 0.424298 3 C pz + 36 -0.394551 4 C pz 18 0.370503 2 C pz Vector 58 Occ=0.000000D+00 E= 1.595457D-01 MO Center= 6.4D-01, 1.3D+00, 6.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.350231 20 H s 6 -0.779418 1 C s - 133 -0.771150 21 H s 127 -0.758516 18 H s - 121 0.702662 15 H s 96 0.632286 11 C s - 44 -0.628694 5 C py 45 -0.624013 5 C pz - 15 -0.573267 2 C s 33 0.530254 4 C s + 131 1.350235 20 H s 6 -0.779417 1 C s + 133 -0.771147 21 H s 127 -0.758513 18 H s + 121 0.702662 15 H s 96 0.632285 11 C s + 44 -0.628698 5 C py 45 -0.624015 5 C pz + 15 -0.573265 2 C s 33 0.530251 4 C s - Vector 59 Occ=0.000000D+00 E= 1.672281D-01 + Vector 59 Occ=0.000000D+00 E= 1.672282D-01 MO Center= 1.7D+00, -2.0D-02, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.389921 18 H s 123 -1.064136 16 H s - 129 1.002829 19 H s 16 0.933800 2 C px - 34 -0.911788 4 C px 33 -0.855097 4 C s - 43 0.819974 5 C px 6 0.778828 1 C s - 133 -0.734121 21 H s 125 -0.724882 17 H s + 127 1.389925 18 H s 123 -1.064141 16 H s + 129 1.002823 19 H s 16 0.933802 2 C px + 34 -0.911791 4 C px 33 -0.855100 4 C s + 43 0.819971 5 C px 6 0.778831 1 C s + 133 -0.734118 21 H s 125 -0.724883 17 H s Vector 60 Occ=0.000000D+00 E= 1.728232D-01 MO Center= 8.1D-01, 1.8D+00, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.195408 19 H s 133 -1.036404 21 H s - 43 0.944247 5 C px 123 0.900943 16 H s - 127 -0.682362 18 H s 16 -0.674166 2 C px - 125 0.607679 17 H s 105 0.557749 12 C s - 44 0.550373 5 C py 62 0.552029 7 C py + 129 1.195412 19 H s 133 -1.036410 21 H s + 43 0.944252 5 C px 123 0.900939 16 H s + 127 -0.682357 18 H s 16 -0.674162 2 C px + 125 0.607673 17 H s 105 0.557749 12 C s + 44 0.550372 5 C py 62 0.552025 7 C py - Vector 61 Occ=0.000000D+00 E= 1.835507D-01 + Vector 61 Occ=0.000000D+00 E= 1.835506D-01 MO Center= -2.3D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.436474 15 H s 125 -1.114955 17 H s - 15 -1.059330 2 C s 60 0.997165 7 C s - 105 0.984047 12 C s 24 0.907285 3 C s - 8 0.782797 1 C py 26 -0.764897 3 C py - 7 0.694066 1 C px 35 0.670570 4 C py + 121 1.436476 15 H s 125 -1.114958 17 H s + 15 -1.059329 2 C s 60 0.997166 7 C s + 105 0.984043 12 C s 24 0.907286 3 C s + 8 0.782800 1 C py 26 -0.764899 3 C py + 7 0.694067 1 C px 35 0.670570 4 C py - Vector 62 Occ=0.000000D+00 E= 2.147737D-01 + Vector 62 Occ=0.000000D+00 E= 2.147738D-01 MO Center= -1.0D+00, -1.2D-01, -5.3D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.057618 11 C s 6 1.221441 1 C s - 105 0.986011 12 C s 52 0.869283 6 C px - 33 -0.800668 4 C s 121 -0.769883 15 H s - 51 -0.631981 6 C s 89 0.609324 10 O py - 87 -0.560811 10 O s 25 0.507147 3 C px + 96 2.057620 11 C s 6 1.221439 1 C s + 105 0.986012 12 C s 52 0.869281 6 C px + 33 -0.800667 4 C s 121 -0.769877 15 H s + 51 -0.631982 6 C s 89 0.609325 10 O py + 87 -0.560812 10 O s 25 0.507148 3 C px - Vector 63 Occ=0.000000D+00 E= 2.282240D-01 + Vector 63 Occ=0.000000D+00 E= 2.282241D-01 MO Center= 1.4D-01, 1.5D+00, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.041734 12 C s 42 -1.328555 5 C s - 44 1.039094 5 C py 96 -0.863849 11 C s + 105 2.041735 12 C s 42 -1.328558 5 C s + 44 1.039097 5 C py 96 -0.863848 11 C s 24 -0.846315 3 C s 45 -0.743519 5 C pz - 107 0.721504 12 C py 15 0.570314 2 C s - 60 -0.563299 7 C s 116 -0.523273 13 O py + 107 0.721507 12 C py 15 0.570315 2 C s + 60 -0.563300 7 C s 116 -0.523272 13 O py - Vector 64 Occ=0.000000D+00 E= 2.403322D-01 + Vector 64 Occ=0.000000D+00 E= 2.403323D-01 MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.164113 7 C s 33 -1.059838 4 C s - 51 -1.009484 6 C s 16 0.983492 2 C px + 60 2.164112 7 C s 33 -1.059839 4 C s + 51 -1.009483 6 C s 16 0.983492 2 C px 26 0.958381 3 C py 125 0.839953 17 H s - 62 -0.716964 7 C py 17 -0.690203 2 C py - 98 -0.673325 11 C py 69 -0.621171 8 O s + 62 -0.716964 7 C py 17 -0.690204 2 C py + 98 -0.673325 11 C py 69 -0.621172 8 O s - Vector 65 Occ=0.000000D+00 E= 2.689805D-01 + Vector 65 Occ=0.000000D+00 E= 2.689806D-01 MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.549288 12 C py 42 -1.432378 5 C s - 44 1.004545 5 C py 6 0.751947 1 C s - 53 0.745985 6 C py 78 0.706244 9 O s - 24 0.692292 3 C s 8 0.670668 1 C py - 45 -0.622944 5 C pz 123 0.604773 16 H s + 107 -1.549284 12 C py 42 1.432374 5 C s + 44 -1.004542 5 C py 6 -0.751955 1 C s + 53 -0.745989 6 C py 78 -0.706245 9 O s + 24 -0.692296 3 C s 8 -0.670669 1 C py + 45 0.622940 5 C pz 123 -0.604774 16 H s Vector 66 Occ=0.000000D+00 E= 2.806095D-01 MO Center= 2.5D-02, -1.1D+00, 4.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.983443 4 C s 6 -1.469957 1 C s - 25 -1.399946 3 C px 96 1.114627 11 C s - 17 1.005220 2 C py 34 -0.980181 4 C px - 69 -0.879961 8 O s 97 -0.856581 11 C px - 51 0.802358 6 C s 7 -0.621944 1 C px + 33 1.983442 4 C s 6 -1.469955 1 C s + 25 -1.399944 3 C px 96 1.114625 11 C s + 17 1.005220 2 C py 34 -0.980177 4 C px + 69 -0.879958 8 O s 97 -0.856580 11 C px + 51 0.802360 6 C s 7 -0.621947 1 C px Vector 67 Occ=0.000000D+00 E= 3.124258D-01 MO Center= 5.8D-01, -3.4D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.284293 3 C s 108 1.527403 12 C pz - 78 -1.334377 9 O s 7 -1.263882 1 C px - 53 1.122463 6 C py 8 1.107602 1 C py - 26 0.996870 3 C py 34 0.904537 4 C px - 35 0.879592 4 C py 60 -0.868564 7 C s + 24 2.284299 3 C s 108 1.527399 12 C pz + 78 -1.334375 9 O s 7 -1.263884 1 C px + 53 1.122463 6 C py 8 1.107603 1 C py + 26 0.996871 3 C py 34 0.904539 4 C px + 35 0.879597 4 C py 60 -0.868565 7 C s Vector 68 Occ=0.000000D+00 E= 3.160858D-01 MO Center= 7.3D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.509719 2 C s 35 -1.548240 4 C py - 6 1.224302 1 C s 24 -1.167843 3 C s - 97 -1.148961 11 C px 16 -1.006185 2 C px - 61 -1.007058 7 C px 52 -0.953733 6 C px - 51 -0.927271 6 C s 8 0.897940 1 C py + 15 2.509719 2 C s 35 -1.548237 4 C py + 6 1.224303 1 C s 24 -1.167834 3 C s + 97 -1.148964 11 C px 16 -1.006189 2 C px + 61 -1.007061 7 C px 52 -0.953734 6 C px + 51 -0.927276 6 C s 8 0.897948 1 C py Vector 69 Occ=0.000000D+00 E= 3.372111D-01 MO Center= 3.9D-01, 3.4D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.189716 7 C s 108 1.927882 12 C pz - 53 -1.514470 6 C py 8 -1.505797 1 C py - 51 1.470070 6 C s 78 -1.310698 9 O s - 6 -1.092615 1 C s 24 -1.005705 3 C s - 116 0.899437 13 O py 17 -0.863322 2 C py + 60 2.189713 7 C s 108 1.927885 12 C pz + 53 -1.514469 6 C py 8 -1.505794 1 C py + 51 1.470065 6 C s 78 -1.310701 9 O s + 6 -1.092612 1 C s 24 -1.005707 3 C s + 116 0.899439 13 O py 17 -0.863320 2 C py Vector 70 Occ=0.000000D+00 E= 3.594522D-01 MO Center= -3.4D-01, -7.0D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.926129 6 C s 97 -1.987354 11 C px - 33 -1.680418 4 C s 52 -1.495010 6 C px - 17 -1.456640 2 C py 96 -1.432737 11 C s - 61 1.133245 7 C px 53 0.841614 6 C py - 35 -0.675163 4 C py 60 0.665723 7 C s + 51 2.926129 6 C s 97 -1.987352 11 C px + 33 -1.680420 4 C s 52 -1.495011 6 C px + 17 -1.456640 2 C py 96 -1.432741 11 C s + 61 1.133244 7 C px 53 0.841615 6 C py + 35 -0.675163 4 C py 60 0.665722 7 C s - Vector 71 Occ=0.000000D+00 E= 3.933581D-01 + Vector 71 Occ=0.000000D+00 E= 3.933580D-01 MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.271122 1 C s 60 -2.188153 7 C s + 6 2.271125 1 C s 60 -2.188151 7 C s 25 1.982020 3 C px 51 1.989431 6 C s - 98 -1.367313 11 C py 69 -1.298818 8 O s - 35 1.277889 4 C py 52 1.262309 6 C px - 61 1.188313 7 C px 53 1.082001 6 C py + 98 -1.367314 11 C py 69 -1.298819 8 O s + 35 1.277887 4 C py 52 1.262306 6 C px + 61 1.188314 7 C px 53 1.082005 6 C py Vector 72 Occ=0.000000D+00 E= 4.912923D-01 MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.460974 1 C s 53 2.345189 6 C py - 15 -2.297410 2 C s 24 -2.019151 3 C s - 33 1.997199 4 C s 8 1.750971 1 C py - 16 1.696310 2 C px 34 -1.681630 4 C px - 62 -1.644917 7 C py 26 -1.499740 3 C py + 6 2.460971 1 C s 53 2.345185 6 C py + 15 -2.297405 2 C s 24 -2.019151 3 C s + 33 1.997199 4 C s 8 1.750969 1 C py + 16 1.696307 2 C px 34 -1.681630 4 C px + 62 -1.644914 7 C py 26 -1.499740 3 C py - Vector 73 Occ=0.000000D+00 E= 4.993430D-01 + Vector 73 Occ=0.000000D+00 E= 4.993429D-01 MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.172761 6 C py 6 2.019585 1 C s - 15 -1.859571 2 C s 8 1.682755 1 C py - 24 -1.678797 3 C s 61 1.684963 7 C px - 34 -1.636365 4 C px 33 1.560184 4 C s - 16 1.496756 2 C px 26 -1.322037 3 C py + 53 2.172763 6 C py 6 2.019581 1 C s + 15 -1.859566 2 C s 8 1.682758 1 C py + 24 -1.678797 3 C s 61 1.684969 7 C px + 34 -1.636367 4 C px 33 1.560182 4 C s + 16 1.496756 2 C px 26 -1.322036 3 C py - Vector 74 Occ=0.000000D+00 E= 5.127004D-01 + Vector 74 Occ=0.000000D+00 E= 5.127005D-01 MO Center= 2.4D-01, 1.6D-01, 1.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.541003 6 C px 6 -1.387236 1 C s - 33 -1.345544 4 C s 15 1.252406 2 C s - 60 -1.237302 7 C s 7 -1.211791 1 C px - 24 1.209646 3 C s 35 -1.152440 4 C py - 62 1.079433 7 C py 26 0.909704 3 C py + 52 1.541011 6 C px 6 -1.387247 1 C s + 33 -1.345552 4 C s 15 1.252416 2 C s + 60 -1.237307 7 C s 7 -1.211798 1 C px + 24 1.209657 3 C s 35 -1.152442 4 C py + 62 1.079440 7 C py 26 0.909712 3 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=264765440 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=264765440 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -16355,13 +16364,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02001633 y = -0.01684051 z = 0.07974834 + x = -0.02001572 y = -0.01684056 z = 0.07974794 moments of inertia (a.u.) ------------------ - 2476.747585591897 64.989662669684 50.769842291569 - 64.989662669684 1595.023829474161 -46.557669803134 - 50.769842291569 -46.557669803134 3676.490076782252 + 2476.748301167497 64.989098022709 50.769155352306 + 64.989098022709 1595.023791972867 -46.557624044224 + 50.769155352306 -46.557624044224 3676.491295923612 Multipole analysis of the density --------------------------------- @@ -16370,16 +16379,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.651969 -0.629739 -0.629739 1.911448 - 1 0 1 0 0.242362 -0.414382 -0.414382 1.071125 - 1 0 0 1 -0.758259 -3.259960 -3.259960 5.761661 + 1 1 0 0 0.651968 -0.629765 -0.629765 1.911499 + 1 0 1 0 0.242363 -0.414379 -0.414379 1.071121 + 1 0 0 1 -0.758258 -3.259944 -3.259944 5.761629 - 2 2 0 0 -52.002658 -401.940754 -401.940754 751.878850 - 2 1 1 0 -6.646703 20.074943 20.074943 -46.796589 - 2 1 0 1 -0.094007 14.906714 14.906714 -29.907435 - 2 0 2 0 -44.790911 -660.708702 -660.708702 1276.626493 - 2 0 1 1 -2.993512 -7.069648 -7.069648 11.145785 - 2 0 0 2 -60.308672 -82.205561 -82.205561 104.102451 + 2 2 0 0 -52.002677 -401.940815 -401.940815 751.878953 + 2 1 1 0 -6.646721 20.074803 20.074803 -46.796326 + 2 1 0 1 -0.094027 14.906524 14.906524 -29.907074 + 2 0 2 0 -44.790906 -660.708975 -660.708975 1276.627044 + 2 0 1 1 -2.993516 -7.069639 -7.069639 11.145762 + 2 0 0 2 -60.308679 -82.205487 -82.205487 104.102296 Parallel integral file used 505 records with 0 large values @@ -16400,27 +16409,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33269395 -2.31280720 0.20140092 - 2 C 6.0000 1.98359692 -0.87298758 -0.36719494 - 3 C 6.0000 0.89437647 -2.96933302 0.16298784 - 4 C 6.0000 2.05871701 -2.24579506 -0.12708802 - 5 C 6.0000 0.44138547 3.47687589 -0.28562842 - 6 C 6.0000 -0.43384676 -0.92822352 -0.04329076 - 7 C 6.0000 0.75105495 -0.21843392 -0.32279018 - 8 O 8.0000 -2.81743036 -1.03012778 0.25245149 - 9 O 8.0000 0.49067808 1.85212393 1.54219586 - 10 O 8.0000 -1.89857960 0.98651363 -0.25446179 - 11 C 6.0000 -1.80039578 -0.36547424 0.00634618 - 12 C 6.0000 0.54987169 2.12566656 0.34941296 - 13 O 8.0000 0.76370365 1.15357433 -0.64516011 - 14 H 1.0000 -2.84083923 1.25062423 -0.17839941 - 15 H 1.0000 -1.24805455 -2.85025870 0.41793543 - 16 H 1.0000 2.86831465 -0.28995000 -0.59235442 - 17 H 1.0000 0.94500659 -4.03531037 0.35397847 - 18 H 1.0000 3.02063291 -2.74608473 -0.16175607 - 19 H 1.0000 -0.39830591 3.47843068 -0.98696523 - 20 H 1.0000 0.29167815 4.23351927 0.48427695 - 21 H 1.0000 1.34673769 3.70168650 -0.85881253 + 1 C 6.0000 -0.33269328 -2.31280799 0.20139836 + 2 C 6.0000 1.98359856 -0.87298843 -0.36719227 + 3 C 6.0000 0.89437681 -2.96933435 0.16298534 + 4 C 6.0000 2.05871796 -2.24579636 -0.12708740 + 5 C 6.0000 0.44138228 3.47687411 -0.28563140 + 6 C 6.0000 -0.43384574 -0.92822390 -0.04329090 + 7 C 6.0000 0.75105652 -0.21843472 -0.32278875 + 8 O 8.0000 -2.81743023 -1.03012316 0.25245076 + 9 O 8.0000 0.49067234 1.85212442 1.54219437 + 10 O 8.0000 -1.89857489 0.98651762 -0.25445386 + 11 C 6.0000 -1.80039347 -0.36547165 0.00634812 + 12 C 6.0000 0.54986868 2.12566565 0.34941135 + 13 O 8.0000 0.76370523 1.15357285 -0.64515956 + 14 H 1.0000 -2.84083459 1.25063157 -0.17838936 + 15 H 1.0000 -1.24805464 -2.85025917 0.41793122 + 16 H 1.0000 2.86831649 -0.28995080 -0.59234975 + 17 H 1.0000 0.94500612 -4.03531209 0.35397377 + 18 H 1.0000 3.02063365 -2.74608619 -0.16175479 + 19 H 1.0000 -0.39830639 3.47842728 -0.98697150 + 20 H 1.0000 0.29167059 4.23351782 0.48427286 + 21 H 1.0000 1.34673607 3.70168638 -0.85881236 Atomic Mass ----------- @@ -16430,13 +16439,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.2063846214 + Effective nuclear repulsion energy (a.u.) 778.2065868651 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8227174538 1.0889681149 5.8261013836 + 1.8227481794 1.0890165777 5.8261543650 NWChem DFT Module @@ -16517,21 +16526,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1194.7 - Time prior to 1st pass: 1194.7 + Time after variat. SCF: 1126.6 + Time prior to 1st pass: 1126.6 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.956D+06 #integrals = 2.207D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -16540,21 +16549,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955630977 -1.43D+03 1.55D-04 2.17D-04 1213.1 - d= 0,ls=0.0,diis 2 -648.4956231535 -6.01D-05 2.54D-05 3.43D-06 1219.6 - d= 0,ls=0.0,diis 3 -648.4956235202 -3.67D-07 1.34D-05 4.27D-06 1226.1 - d= 0,ls=0.0,diis 4 -648.4956238752 -3.55D-07 4.69D-06 7.32D-07 1232.6 + d= 0,ls=0.0,diis 1 -648.4955630273 -1.43D+03 1.55D-04 2.17D-04 1145.2 + d= 0,ls=0.0,diis 2 -648.4956231525 -6.01D-05 2.54D-05 3.43D-06 1151.0 + d= 0,ls=0.0,diis 3 -648.4956235213 -3.69D-07 1.34D-05 4.25D-06 1156.7 + d= 0,ls=0.0,diis 4 -648.4956238745 -3.53D-07 4.69D-06 7.34D-07 1162.4 - Total DFT energy = -648.495623875179 - One electron energy = -2427.746084199611 - Coulomb energy = 1087.165854605755 - Exchange-Corr. energy = -86.121778902737 - Nuclear repulsion energy = 778.206384621414 + Total DFT energy = -648.495623874527 + One electron energy = -2427.746495644763 + Coulomb energy = 1087.166063788248 + Exchange-Corr. energy = -86.121778883133 + Nuclear repulsion energy = 778.206586865121 - Numeric. integr. density = 93.999967412104 + Numeric. integr. density = 93.999967408171 - Total iterative time = 37.9s + Total iterative time = 35.9s @@ -16571,35 +16580,35 @@ aspirin MO Center= -1.6D+00, 4.4D-01, -3.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.329053 10 O s 83 0.306675 10 O s - 92 0.215150 11 C s 65 0.204834 8 O s - 69 0.188166 8 O s 114 0.181125 13 O s + 87 0.329049 10 O s 83 0.306672 10 O s + 92 0.215148 11 C s 65 0.204832 8 O s + 69 0.188165 8 O s 114 0.181132 13 O s Vector 15 Occ=2.000000D+00 E=-1.113654D+00 MO Center= 6.2D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.330511 13 O s 110 0.293557 13 O s - 74 0.219451 9 O s 78 0.213741 9 O s - 101 0.209210 12 C s 87 -0.160303 10 O s + 114 0.330508 13 O s 110 0.293554 13 O s + 74 0.219448 9 O s 78 0.213738 9 O s + 101 0.209208 12 C s 87 -0.160310 10 O s Vector 16 Occ=2.000000D+00 E=-1.039609D+00 MO Center= 5.7D-01, 1.5D+00, 5.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352509 13 O s 74 -0.350304 9 O s - 78 -0.346628 9 O s 110 0.279420 13 O s - 104 -0.217883 12 C pz 73 0.158598 9 O s + 114 -0.352508 13 O s 74 0.350305 9 O s + 78 0.346629 9 O s 110 -0.279419 13 O s + 104 0.217883 12 C pz 73 -0.158598 9 O s Vector 17 Occ=2.000000D+00 E=-1.030457D+00 MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.376830 8 O s 65 0.350848 8 O s - 87 -0.351711 10 O s 83 -0.297040 10 O s + 87 -0.351712 10 O s 83 -0.297040 10 O s 94 -0.184523 11 C py 64 -0.160741 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821925D-01 + Vector 18 Occ=2.000000D+00 E=-8.821926D-01 MO Center= 6.7D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16607,7 +16616,7 @@ aspirin 56 0.172250 7 C s 11 0.169090 2 C s 20 0.166896 3 C s 29 0.167597 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920744D-01 + Vector 19 Occ=2.000000D+00 E=-7.920745D-01 MO Center= 5.8D-01, -8.2D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16618,8 +16627,8 @@ aspirin MO Center= 5.4D-01, 1.6D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.194752 1 C s 11 -0.189616 2 C s - 38 0.183786 5 C s 42 0.164665 5 C s + 2 0.194753 1 C s 11 -0.189616 2 C s + 38 0.183785 5 C s 42 0.164665 5 C s Vector 21 Occ=2.000000D+00 E=-7.512269D-01 MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 @@ -16633,7 +16642,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.208716 11 C s 29 0.192706 4 C s - 96 0.172112 11 C s 84 0.168100 10 O px + 96 0.172112 11 C s 84 0.168099 10 O px 85 -0.164732 10 O py Vector 23 Occ=2.000000D+00 E=-6.472284D-01 @@ -16646,27 +16655,27 @@ aspirin MO Center= 1.1D-01, -7.1D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218087 7 C px 85 -0.181972 10 O py - 48 -0.170767 6 C px 11 0.152059 2 C s + 57 0.218087 7 C px 85 -0.181973 10 O py + 48 -0.170767 6 C px 11 0.152058 2 C s Vector 25 Occ=2.000000D+00 E=-5.915119D-01 MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.194989 13 O py 85 -0.188895 10 O py - 58 -0.184776 7 C py 94 0.175443 11 C py - 48 0.153591 6 C px + 112 -0.194989 13 O py 85 0.188896 10 O py + 58 0.184775 7 C py 94 -0.175443 11 C py + 48 -0.153591 6 C px - Vector 26 Occ=2.000000D+00 E=-5.322428D-01 + Vector 26 Occ=2.000000D+00 E=-5.322429D-01 MO Center= 1.4D-01, -1.0D+00, -8.0D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.197146 11 C py 22 0.194600 3 C py - 13 -0.185212 2 C py 85 -0.185767 10 O py - 124 -0.161272 17 H s 6 0.151240 1 C s - 48 0.150453 6 C px + 94 -0.197146 11 C py 22 -0.194600 3 C py + 13 0.185212 2 C py 85 0.185768 10 O py + 124 0.161272 17 H s 6 -0.151240 1 C s + 48 -0.150453 6 C px - Vector 27 Occ=2.000000D+00 E=-5.100082D-01 + Vector 27 Occ=2.000000D+00 E=-5.100083D-01 MO Center= 2.6D-01, -7.5D-01, -2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16674,16 +16683,16 @@ aspirin 57 -0.190700 7 C px 111 -0.168910 13 O px 4 -0.164216 1 C py 12 0.157877 2 C px - Vector 28 Occ=2.000000D+00 E=-4.985213D-01 + Vector 28 Occ=2.000000D+00 E=-4.985214D-01 MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.288342 12 C py 41 0.218715 5 C pz - 76 0.209607 9 O py 40 -0.197761 5 C py + 103 0.288342 12 C py 41 0.218716 5 C pz + 76 0.209606 9 O py 40 -0.197762 5 C py 105 0.172113 12 C s 78 -0.166899 9 O s 101 0.167318 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863702D-01 + Vector 29 Occ=2.000000D+00 E=-4.863704D-01 MO Center= 4.4D-01, -2.8D-01, -5.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16695,65 +16704,65 @@ aspirin MO Center= 3.1D-01, 6.1D-01, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.271781 9 O s 77 0.237039 9 O pz + 78 0.271780 9 O s 77 0.237038 9 O pz 113 -0.218485 13 O pz 51 0.162226 6 C s Vector 31 Occ=2.000000D+00 E=-4.710301D-01 MO Center= -8.7D-01, -5.5D-01, 6.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.248152 8 O s 84 0.227668 10 O px - 66 -0.199971 8 O px 87 0.193496 10 O s - 67 -0.183241 8 O py 31 -0.165218 4 C py - 65 0.152573 8 O s 92 -0.150674 11 C s + 69 0.248149 8 O s 84 0.227667 10 O px + 66 -0.199970 8 O px 87 0.193495 10 O s + 67 -0.183239 8 O py 31 -0.165219 4 C py + 65 0.152572 8 O s 92 -0.150673 11 C s - Vector 32 Occ=2.000000D+00 E=-4.598477D-01 + Vector 32 Occ=2.000000D+00 E=-4.598476D-01 MO Center= -2.2D-01, 1.0D+00, 4.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.221999 5 C px 102 0.200966 12 C px - 69 0.161796 8 O s 75 0.162171 9 O px - 86 -0.153916 10 O pz 95 -0.151885 11 C pz + 39 0.221998 5 C px 102 0.200965 12 C px + 69 0.161799 8 O s 75 0.162171 9 O px + 86 -0.153917 10 O pz 95 -0.151887 11 C pz - Vector 33 Occ=2.000000D+00 E=-4.536774D-01 + Vector 33 Occ=2.000000D+00 E=-4.536773D-01 MO Center= -1.2D+00, 4.0D-02, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.280329 11 C pz 86 0.260506 10 O pz - 68 0.248194 8 O pz 90 0.165589 10 O pz + 95 0.280328 11 C pz 86 0.260505 10 O pz + 68 0.248194 8 O pz 90 0.165588 10 O pz 99 0.157089 11 C pz Vector 34 Occ=2.000000D+00 E=-4.502379D-01 MO Center= 5.7D-01, -8.5D-01, -2.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230767 1 C py 12 0.222727 2 C px - 13 0.191311 2 C py 122 0.190782 16 H s - 3 0.170627 1 C px 49 -0.170273 6 C py - 120 -0.167675 15 H s + 4 0.230766 1 C py 12 0.222726 2 C px + 13 0.191311 2 C py 122 0.190781 16 H s + 3 0.170625 1 C px 49 -0.170274 6 C py + 120 -0.167674 15 H s - Vector 35 Occ=2.000000D+00 E=-4.184773D-01 + Vector 35 Occ=2.000000D+00 E=-4.184772D-01 MO Center= 4.4D-01, 2.7D+00, 1.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.328398 5 C pz 130 0.259053 20 H s - 131 0.210761 20 H s 40 0.206662 5 C py + 41 0.328397 5 C pz 130 0.259053 20 H s + 131 0.210761 20 H s 40 0.206663 5 C py Vector 36 Occ=2.000000D+00 E=-4.089745D-01 MO Center= 4.3D-01, 3.3D-02, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.275551 9 O pz 104 -0.198524 12 C pz - 113 0.190733 13 O pz 22 0.180534 3 C py + 77 0.275552 9 O pz 104 -0.198524 12 C pz + 113 0.190732 13 O pz 22 0.180534 3 C py 81 0.154091 9 O pz Vector 37 Occ=2.000000D+00 E=-4.037683D-01 MO Center= -1.1D+00, 4.4D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.279260 10 O px 66 0.274944 8 O px + 84 0.279261 10 O px 66 0.274944 8 O px 53 -0.180020 6 C py 87 0.177405 10 O s - 85 0.176427 10 O py 97 0.169907 11 C px + 85 0.176426 10 O py 97 0.169907 11 C px 70 0.166205 8 O px 93 -0.158383 11 C px 88 0.151705 10 O px @@ -16761,93 +16770,93 @@ aspirin MO Center= 7.4D-01, 3.9D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.247785 13 O px 39 -0.236430 5 C px - 21 -0.222013 3 C px 30 0.202885 4 C px - 3 0.190518 1 C px 115 0.151493 13 O px + 111 0.247784 13 O px 39 -0.236428 5 C px + 21 -0.222014 3 C px 30 0.202886 4 C px + 3 0.190519 1 C px 115 0.151493 13 O px Vector 39 Occ=2.000000D+00 E=-3.832368D-01 MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.216735 4 C py 4 0.194919 1 C py - 22 -0.190008 3 C py 23 0.168885 3 C pz + 22 -0.190008 3 C py 23 0.168884 3 C pz 13 -0.165406 2 C py 14 0.164920 2 C pz 124 0.160032 17 H s - Vector 40 Occ=2.000000D+00 E=-3.688773D-01 + Vector 40 Occ=2.000000D+00 E=-3.688771D-01 MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.295484 9 O px 102 0.197857 12 C px + 75 0.295485 9 O px 102 0.197858 12 C px 79 0.187276 9 O px 57 -0.183795 7 C px - 30 -0.169815 4 C px 3 -0.163603 1 C px - 21 0.162850 3 C px 39 -0.156664 5 C px + 30 -0.169813 4 C px 3 -0.163601 1 C px + 21 0.162848 3 C px 39 -0.156665 5 C px Vector 41 Occ=2.000000D+00 E=-3.639199D-01 MO Center= 6.6D-01, -5.9D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.275093 13 O pz 117 0.189245 13 O pz + 113 0.275093 13 O pz 117 0.189246 13 O pz 5 -0.185957 1 C pz 32 -0.186737 4 C pz - 112 -0.169705 13 O py 49 -0.155012 6 C py + 112 -0.169705 13 O py 49 -0.155011 6 C py 77 0.153222 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.253696D-01 + Vector 42 Occ=2.000000D+00 E=-3.253695D-01 MO Center= -1.8D+00, 1.4D-01, -5.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.437383 10 O pz 68 -0.375742 8 O pz - 90 0.343470 10 O pz 72 -0.265194 8 O pz - 111 0.187676 13 O px + 86 0.437381 10 O pz 68 -0.375740 8 O pz + 90 0.343469 10 O pz 72 -0.265193 8 O pz + 111 0.187681 13 O px - Vector 43 Occ=2.000000D+00 E=-3.128637D-01 + Vector 43 Occ=2.000000D+00 E=-3.128636D-01 MO Center= 3.9D-01, 8.2D-01, 1.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.444720 13 O px 75 -0.345233 9 O px - 115 0.329410 13 O px 79 -0.245199 9 O px - 86 -0.193832 10 O pz + 111 0.444717 13 O px 75 -0.345232 9 O px + 115 0.329408 13 O px 79 -0.245198 9 O px + 86 -0.193838 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885859D-01 + Vector 44 Occ=2.000000D+00 E=-2.885858D-01 MO Center= -1.8D+00, -2.3D-01, 3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.442360 8 O py 71 0.292015 8 O py - 66 -0.281852 8 O px 76 -0.257832 9 O py + 67 0.442362 8 O py 71 0.292017 8 O py + 66 -0.281851 8 O px 76 -0.257830 9 O py 51 0.252332 6 C s 85 0.209984 10 O py - 98 0.203890 11 C py 89 0.201576 10 O py + 98 0.203891 11 C py 89 0.201577 10 O py 52 -0.175067 6 C px 87 -0.175569 10 O s - Vector 45 Occ=2.000000D+00 E=-2.844677D-01 + Vector 45 Occ=2.000000D+00 E=-2.844676D-01 MO Center= -9.2D-02, 1.0D+00, 7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.491724 9 O py 80 0.319232 9 O py - 67 0.229221 8 O py 42 -0.204883 5 C s - 114 0.188734 13 O s 107 0.155894 12 C py + 76 0.491725 9 O py 80 0.319233 9 O py + 67 0.229220 8 O py 42 -0.204884 5 C s + 114 0.188735 13 O s 107 0.155894 12 C py 71 0.154656 8 O py - Vector 46 Occ=2.000000D+00 E=-2.736073D-01 + Vector 46 Occ=2.000000D+00 E=-2.736074D-01 MO Center= 4.0D-01, -1.4D+00, -3.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317862 6 C pz 32 -0.290068 4 C pz - 14 -0.241261 2 C pz 5 0.232353 1 C pz - 54 0.233213 6 C pz 68 -0.220385 8 O pz - 36 -0.206089 4 C pz 18 -0.168567 2 C pz - 72 -0.161731 8 O pz 9 0.150778 1 C pz + 50 -0.317862 6 C pz 32 0.290068 4 C pz + 14 0.241260 2 C pz 5 -0.232352 1 C pz + 54 -0.233213 6 C pz 68 0.220385 8 O pz + 36 0.206089 4 C pz 18 0.168566 2 C pz + 72 0.161731 8 O pz 9 -0.150778 1 C pz Vector 47 Occ=2.000000D+00 E=-2.608750D-01 MO Center= 7.5D-01, -9.2D-01, -2.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.292619 3 C pz 59 -0.287755 7 C pz + 23 0.292619 3 C pz 59 -0.287754 7 C pz 113 0.245247 13 O pz 14 -0.219841 2 C pz 27 0.212009 3 C pz 117 0.200526 13 O pz 5 0.194673 1 C pz 63 -0.173988 7 C pz 18 -0.167582 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.447908D-02 + Vector 48 Occ=0.000000D+00 E=-6.447911D-02 MO Center= -4.1D-01, -1.1D+00, -1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16855,271 +16864,271 @@ aspirin 54 0.282255 6 C pz 32 0.275408 4 C pz 68 -0.276447 8 O pz 72 -0.266226 8 O pz 9 -0.250337 1 C pz 99 0.247212 11 C pz - 59 -0.231549 7 C pz 63 -0.226650 7 C pz + 59 -0.231549 7 C pz 63 -0.226649 7 C pz Vector 49 Occ=0.000000D+00 E=-1.941881D-02 MO Center= 7.9D-01, -7.2D-01, 6.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.382746 2 C pz 9 0.375507 1 C pz - 27 -0.344399 3 C pz 63 -0.310124 7 C pz - 59 -0.291930 7 C pz 14 0.289624 2 C pz - 5 0.284403 1 C pz 102 0.272827 12 C px - 23 -0.258222 3 C pz 106 0.241783 12 C px + 18 0.382747 2 C pz 9 0.375508 1 C pz + 27 -0.344401 3 C pz 63 -0.310125 7 C pz + 59 -0.291931 7 C pz 14 0.289624 2 C pz + 5 0.284404 1 C pz 102 0.272825 12 C px + 23 -0.258223 3 C pz 106 0.241781 12 C px - Vector 50 Occ=0.000000D+00 E=-5.855385D-03 + Vector 50 Occ=0.000000D+00 E=-5.855205D-03 MO Center= 5.7D-01, 1.3D+00, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.491862 12 C px 106 0.412163 12 C px - 79 -0.347829 9 O px 75 -0.343879 9 O px - 129 0.320423 19 H s 133 -0.294238 21 H s - 27 0.220449 3 C pz 63 0.220393 7 C pz - 15 0.215786 2 C s 111 -0.202286 13 O px + 102 0.491863 12 C px 106 0.412164 12 C px + 79 -0.347830 9 O px 75 -0.343879 9 O px + 129 0.320424 19 H s 133 -0.294239 21 H s + 27 0.220448 3 C pz 63 0.220392 7 C pz + 15 0.215787 2 C s 111 -0.202286 13 O px - Vector 51 Occ=0.000000D+00 E= 3.935638D-02 + Vector 51 Occ=0.000000D+00 E= 3.935637D-02 MO Center= -2.6D-01, -1.2D+00, -2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.451609 4 C pz 95 -0.446922 11 C pz + 36 0.451609 4 C pz 95 -0.446923 11 C pz 99 -0.431052 11 C pz 27 -0.328770 3 C pz 54 0.317862 6 C pz 18 -0.310656 2 C pz 32 0.290225 4 C pz 72 0.275915 8 O pz 50 0.259572 6 C pz 68 0.253719 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.935893D-02 + Vector 52 Occ=0.000000D+00 E= 5.935858D-02 MO Center= -2.5D+00, 1.1D+00, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327385 14 H s 87 -0.826603 10 O s - 96 0.508253 11 C s 52 0.439717 6 C px - 88 0.440298 10 O px 60 -0.376482 7 C s - 42 -0.362411 5 C s 129 0.355152 19 H s - 51 -0.276657 6 C s 84 0.274343 10 O px + 119 1.327384 14 H s 87 -0.826602 10 O s + 96 0.508251 11 C s 52 0.439718 6 C px + 88 0.440297 10 O px 60 -0.376481 7 C s + 42 -0.362410 5 C s 129 0.355150 19 H s + 51 -0.276658 6 C s 84 0.274344 10 O px - Vector 53 Occ=0.000000D+00 E= 8.474695D-02 + Vector 53 Occ=0.000000D+00 E= 8.474700D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.966398 18 H s 123 0.824430 16 H s - 33 -0.802626 4 C s 125 0.737259 17 H s - 24 -0.665272 3 C s 42 0.554605 5 C s - 121 0.497750 15 H s 15 -0.479683 2 C s - 114 0.458855 13 O s 6 -0.439334 1 C s + 127 0.966401 18 H s 123 0.824430 16 H s + 33 -0.802628 4 C s 125 0.737263 17 H s + 24 -0.665274 3 C s 42 0.554601 5 C s + 121 0.497752 15 H s 15 -0.479684 2 C s + 114 0.458852 13 O s 6 -0.439335 1 C s - Vector 54 Occ=0.000000D+00 E= 1.109392D-01 + Vector 54 Occ=0.000000D+00 E= 1.109393D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.115281 5 C s 133 -1.136808 21 H s - 131 -0.977692 20 H s 129 -0.809754 19 H s - 105 -0.642540 12 C s 114 0.454434 13 O s - 125 -0.406962 17 H s 123 -0.402025 16 H s - 119 0.356140 14 H s 127 -0.323591 18 H s + 42 2.115285 5 C s 133 -1.136811 21 H s + 131 -0.977695 20 H s 129 -0.809756 19 H s + 105 -0.642536 12 C s 114 0.454434 13 O s + 125 -0.406960 17 H s 123 -0.402021 16 H s + 119 0.356138 14 H s 127 -0.323588 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282243D-01 + Vector 55 Occ=0.000000D+00 E= 1.282245D-01 MO Center= 7.5D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.021766 17 H s 133 -0.796124 21 H s - 129 -0.757914 19 H s 24 -0.708401 3 C s - 45 -0.708998 5 C pz 114 -0.583601 13 O s - 131 0.546452 20 H s 42 0.500800 5 C s - 26 0.493097 3 C py 127 0.465113 18 H s + 125 1.021770 17 H s 133 -0.796121 21 H s + 129 -0.757912 19 H s 24 -0.708405 3 C s + 45 -0.708999 5 C pz 114 -0.583602 13 O s + 131 0.546460 20 H s 42 0.500793 5 C s + 26 0.493098 3 C py 127 0.465107 18 H s Vector 56 Occ=0.000000D+00 E= 1.407768D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.269451 16 H s 24 1.009208 3 C s - 121 -0.958084 15 H s 15 -0.918401 2 C s - 125 -0.851330 17 H s 33 -0.652960 4 C s - 127 0.628070 18 H s 6 0.598587 1 C s - 7 -0.589400 1 C px 129 -0.525218 19 H s + 123 1.269449 16 H s 24 1.009204 3 C s + 121 -0.958085 15 H s 15 -0.918401 2 C s + 125 -0.851323 17 H s 33 -0.652964 4 C s + 127 0.628075 18 H s 6 0.598588 1 C s + 7 -0.589400 1 C px 129 -0.525221 19 H s - Vector 57 Occ=0.000000D+00 E= 1.506154D-01 + Vector 57 Occ=0.000000D+00 E= 1.506153D-01 MO Center= 4.5D-01, -7.0D-01, -2.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.752326 12 C s 131 -0.625425 20 H s - 54 0.517509 6 C pz 33 0.483749 4 C s - 127 -0.480826 18 H s 9 -0.474845 1 C pz - 44 0.468592 5 C py 27 0.422875 3 C pz - 36 -0.393722 4 C pz 18 0.369481 2 C pz + 105 0.752321 12 C s 131 -0.625397 20 H s + 54 0.517512 6 C pz 33 0.483748 4 C s + 127 -0.480828 18 H s 9 -0.474847 1 C pz + 44 0.468580 5 C py 27 0.422878 3 C pz + 36 -0.393724 4 C pz 18 0.369484 2 C pz - Vector 58 Occ=0.000000D+00 E= 1.595336D-01 + Vector 58 Occ=0.000000D+00 E= 1.595337D-01 MO Center= 6.5D-01, 1.3D+00, 5.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.344147 20 H s 6 -0.780881 1 C s - 133 -0.776714 21 H s 127 -0.761585 18 H s - 121 0.702464 15 H s 96 0.633527 11 C s - 44 -0.623124 5 C py 45 -0.620566 5 C pz - 15 -0.576184 2 C s 33 0.533798 4 C s + 131 1.344153 20 H s 6 -0.780879 1 C s + 133 -0.776714 21 H s 127 -0.761579 18 H s + 121 0.702464 15 H s 96 0.633523 11 C s + 44 -0.623131 5 C py 45 -0.620565 5 C pz + 15 -0.576183 2 C s 33 0.533793 4 C s Vector 59 Occ=0.000000D+00 E= 1.672267D-01 MO Center= 1.7D+00, 1.9D-02, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.381331 18 H s 123 -1.055670 16 H s - 129 1.014910 19 H s 16 0.925719 2 C px - 34 -0.905536 4 C px 33 -0.848918 4 C s - 43 0.827620 5 C px 6 0.777497 1 C s - 133 -0.742634 21 H s 125 -0.717115 17 H s + 127 1.381337 18 H s 123 -1.055681 16 H s + 129 1.014899 19 H s 16 0.925726 2 C px + 34 -0.905541 4 C px 33 -0.848921 4 C s + 43 0.827612 5 C px 6 0.777500 1 C s + 133 -0.742625 21 H s 125 -0.717119 17 H s - Vector 60 Occ=0.000000D+00 E= 1.727932D-01 + Vector 60 Occ=0.000000D+00 E= 1.727933D-01 MO Center= 8.2D-01, 1.7D+00, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.185913 19 H s 133 -1.023047 21 H s - 43 0.932134 5 C px 123 0.909904 16 H s - 127 -0.692554 18 H s 16 -0.682715 2 C px - 125 0.615748 17 H s 62 0.558377 7 C py - 105 0.560735 12 C s 131 -0.558175 20 H s + 129 1.185923 19 H s 133 -1.023054 21 H s + 43 0.932140 5 C px 123 0.909896 16 H s + 127 -0.692547 18 H s 16 -0.682709 2 C px + 125 0.615748 17 H s 62 0.558373 7 C py + 105 0.560729 12 C s 131 -0.558169 20 H s - Vector 61 Occ=0.000000D+00 E= 1.835705D-01 + Vector 61 Occ=0.000000D+00 E= 1.835704D-01 MO Center= -1.8D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.432707 15 H s 125 -1.116920 17 H s - 15 -1.058366 2 C s 60 0.996430 7 C s - 105 0.985647 12 C s 24 0.906510 3 C s - 8 0.781306 1 C py 26 -0.766635 3 C py - 7 0.693719 1 C px 35 0.671411 4 C py + 121 1.432707 15 H s 125 -1.116917 17 H s + 15 -1.058372 2 C s 60 0.996431 7 C s + 105 0.985647 12 C s 24 0.906513 3 C s + 8 0.781308 1 C py 26 -0.766631 3 C py + 7 0.693716 1 C px 35 0.671411 4 C py Vector 62 Occ=0.000000D+00 E= 2.147148D-01 MO Center= -1.0D+00, -1.2D-01, -4.0D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.051724 11 C s 6 1.220744 1 C s - 105 0.997288 12 C s 52 0.871272 6 C px - 33 -0.799203 4 C s 121 -0.778275 15 H s - 51 -0.624509 6 C s 89 0.605962 10 O py - 87 -0.557949 10 O s 25 0.505425 3 C px + 96 2.051731 11 C s 6 1.220744 1 C s + 105 0.997272 12 C s 52 0.871271 6 C px + 33 -0.799204 4 C s 121 -0.778264 15 H s + 51 -0.624513 6 C s 89 0.605967 10 O py + 87 -0.557953 10 O s 25 0.505427 3 C px - Vector 63 Occ=0.000000D+00 E= 2.281101D-01 + Vector 63 Occ=0.000000D+00 E= 2.281104D-01 MO Center= 1.3D-01, 1.5D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.032590 12 C s 42 -1.322644 5 C s - 44 1.033337 5 C py 96 -0.881307 11 C s - 24 -0.845548 3 C s 45 -0.738509 5 C pz - 107 0.716077 12 C py 15 0.566321 2 C s - 60 -0.563725 7 C s 116 -0.522596 13 O py + 105 2.032603 12 C s 42 -1.322654 5 C s + 44 1.033346 5 C py 96 -0.881281 11 C s + 24 -0.845550 3 C s 45 -0.738515 5 C pz + 107 0.716084 12 C py 15 0.566323 2 C s + 60 -0.563722 7 C s 116 -0.522599 13 O py Vector 64 Occ=0.000000D+00 E= 2.404863D-01 MO Center= 1.3D-01, -7.9D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.165760 7 C s 33 -1.061342 4 C s - 51 -1.008780 6 C s 16 0.984657 2 C px - 26 0.958272 3 C py 125 0.839462 17 H s - 62 -0.719422 7 C py 17 -0.690882 2 C py - 98 -0.672879 11 C py 69 -0.618176 8 O s + 60 2.165760 7 C s 33 -1.061346 4 C s + 51 -1.008781 6 C s 16 0.984657 2 C px + 26 0.958276 3 C py 125 0.839464 17 H s + 62 -0.719422 7 C py 17 -0.690883 2 C py + 98 -0.672878 11 C py 69 -0.618182 8 O s - Vector 65 Occ=0.000000D+00 E= 2.688790D-01 + Vector 65 Occ=0.000000D+00 E= 2.688792D-01 MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.554592 12 C py 42 -1.435610 5 C s - 44 1.008754 5 C py 6 0.742609 1 C s - 53 0.739912 6 C py 78 0.701117 9 O s - 24 0.683415 3 C s 8 0.669548 1 C py - 45 -0.629196 5 C pz 123 0.602615 16 H s + 107 -1.554583 12 C py 42 1.435604 5 C s + 44 -1.008748 5 C py 6 -0.742627 1 C s + 53 -0.739918 6 C py 78 -0.701117 9 O s + 24 -0.683428 3 C s 8 -0.669553 1 C py + 45 0.629191 5 C pz 123 -0.602619 16 H s - Vector 66 Occ=0.000000D+00 E= 2.805711D-01 + Vector 66 Occ=0.000000D+00 E= 2.805712D-01 MO Center= 1.9D-02, -1.2D+00, 4.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.984373 4 C s 6 -1.476053 1 C s - 25 -1.403191 3 C px 96 1.115330 11 C s - 17 1.005496 2 C py 34 -0.983394 4 C px - 69 -0.885046 8 O s 97 -0.861351 11 C px - 51 0.800744 6 C s 7 -0.620521 1 C px + 33 1.984363 4 C s 6 -1.476041 1 C s + 25 -1.403186 3 C px 96 1.115330 11 C s + 17 1.005491 2 C py 34 -0.983381 4 C px + 69 -0.885042 8 O s 97 -0.861348 11 C px + 51 0.800733 6 C s 7 -0.620524 1 C px - Vector 67 Occ=0.000000D+00 E= 3.124176D-01 + Vector 67 Occ=0.000000D+00 E= 3.124178D-01 MO Center= 5.8D-01, -3.3D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.278091 3 C s 108 1.534391 12 C pz - 78 -1.339086 9 O s 7 -1.258444 1 C px - 53 1.122868 6 C py 8 1.105525 1 C py - 26 0.995776 3 C py 34 0.903753 4 C px - 35 0.873733 4 C py 60 -0.862281 7 C s + 24 2.278108 3 C s 108 1.534377 12 C pz + 78 -1.339075 9 O s 7 -1.258455 1 C px + 53 1.122870 6 C py 8 1.105523 1 C py + 26 0.995783 3 C py 34 0.903756 4 C px + 35 0.873751 4 C py 60 -0.862290 7 C s - Vector 68 Occ=0.000000D+00 E= 3.161058D-01 + Vector 68 Occ=0.000000D+00 E= 3.161057D-01 MO Center= 7.4D-01, -1.2D+00, -3.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.508388 2 C s 35 -1.553108 4 C py - 6 1.221452 1 C s 24 -1.177559 3 C s - 97 -1.143949 11 C px 16 -0.999655 2 C px - 61 -1.001245 7 C px 52 -0.952481 6 C px - 51 -0.919563 6 C s 8 0.886152 1 C py + 15 2.508384 2 C s 35 -1.553096 4 C py + 6 1.221462 1 C s 24 -1.177527 3 C s + 97 -1.143959 11 C px 16 -0.999664 2 C px + 61 -1.001245 7 C px 52 -0.952477 6 C px + 51 -0.919574 6 C s 8 0.886174 1 C py - Vector 69 Occ=0.000000D+00 E= 3.371385D-01 + Vector 69 Occ=0.000000D+00 E= 3.371386D-01 MO Center= 3.8D-01, 3.2D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.193239 7 C s 108 1.918783 12 C pz - 8 -1.513780 1 C py 53 -1.519394 6 C py - 51 1.481363 6 C s 78 -1.304190 9 O s - 6 -1.098518 1 C s 24 -1.009027 3 C s - 116 0.896679 13 O py 17 -0.866944 2 C py + 60 2.193239 7 C s 108 1.918792 12 C pz + 8 -1.513773 1 C py 53 -1.519383 6 C py + 51 1.481369 6 C s 78 -1.304198 9 O s + 6 -1.098515 1 C s 24 -1.009023 3 C s + 116 0.896680 13 O py 17 -0.866952 2 C py Vector 70 Occ=0.000000D+00 E= 3.594691D-01 MO Center= -3.4D-01, -7.0D-01, -9.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.927096 6 C s 97 -1.986626 11 C px - 33 -1.678814 4 C s 52 -1.495151 6 C px - 17 -1.456379 2 C py 96 -1.435418 11 C s - 61 1.133038 7 C px 53 0.841582 6 C py - 35 -0.676123 4 C py 60 0.664341 7 C s + 51 2.927088 6 C s 97 -1.986625 11 C px + 33 -1.678812 4 C s 52 -1.495147 6 C px + 17 -1.456375 2 C py 96 -1.435416 11 C s + 61 1.133036 7 C px 53 0.841593 6 C py + 35 -0.676122 4 C py 60 0.664327 7 C s - Vector 71 Occ=0.000000D+00 E= 3.935546D-01 + Vector 71 Occ=0.000000D+00 E= 3.935545D-01 MO Center= 1.6D-01, -1.1D+00, -4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.270156 1 C s 60 -2.188011 7 C s - 25 1.982343 3 C px 51 1.991618 6 C s - 98 -1.366296 11 C py 69 -1.298796 8 O s - 35 1.279913 4 C py 52 1.262654 6 C px - 61 1.186642 7 C px 53 1.077961 6 C py + 6 2.270154 1 C s 60 -2.188008 7 C s + 25 1.982344 3 C px 51 1.991622 6 C s + 98 -1.366289 11 C py 69 -1.298794 8 O s + 35 1.279916 4 C py 52 1.262651 6 C px + 61 1.186641 7 C px 53 1.077959 6 C py Vector 72 Occ=0.000000D+00 E= 4.913230D-01 MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.465754 1 C s 53 2.351764 6 C py - 15 -2.299658 2 C s 24 -2.020080 3 C s - 33 1.997766 4 C s 8 1.755066 1 C py - 16 1.698428 2 C px 34 -1.682819 4 C px - 62 -1.647669 7 C py 26 -1.500716 3 C py + 6 2.465752 1 C s 53 2.351762 6 C py + 15 -2.299656 2 C s 24 -2.020077 3 C s + 33 1.997766 4 C s 8 1.755063 1 C py + 16 1.698426 2 C px 34 -1.682817 4 C px + 62 -1.647669 7 C py 26 -1.500715 3 C py - Vector 73 Occ=0.000000D+00 E= 4.993775D-01 + Vector 73 Occ=0.000000D+00 E= 4.993777D-01 MO Center= 3.5D-01, -5.3D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.170858 6 C py 6 2.032672 1 C s - 15 -1.868819 2 C s 8 1.680988 1 C py - 24 -1.686574 3 C s 61 1.670922 7 C px - 34 -1.638015 4 C px 33 1.570501 4 C s - 16 1.497238 2 C px 26 -1.328428 3 C py + 53 2.170870 6 C py 6 2.032699 1 C s + 15 -1.868844 2 C s 8 1.680996 1 C py + 24 -1.686596 3 C s 61 1.670918 7 C px + 34 -1.638029 4 C px 33 1.570526 4 C s + 16 1.497250 2 C px 26 -1.328445 3 C py - Vector 74 Occ=0.000000D+00 E= 5.129171D-01 + Vector 74 Occ=0.000000D+00 E= 5.129176D-01 MO Center= 2.3D-01, 1.7D-01, 1.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.544738 6 C px 6 -1.363505 1 C s - 33 -1.327507 4 C s 15 1.230382 2 C s - 60 -1.231544 7 C s 7 -1.212534 1 C px - 24 1.190989 3 C s 35 -1.161295 4 C py - 62 1.071455 7 C py 61 0.912059 7 C px + 52 1.544771 6 C px 6 -1.363485 1 C s + 33 -1.327497 4 C s 15 1.230361 2 C s + 60 -1.231554 7 C s 7 -1.212557 1 C px + 24 1.190977 3 C s 35 -1.161325 4 C py + 62 1.071457 7 C py 61 0.912112 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265289728 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -17132,13 +17141,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02106850 y = -0.01662315 z = 0.08052239 + x = -0.02106813 y = -0.01662259 z = 0.08052301 moments of inertia (a.u.) ------------------ - 2476.548301973918 67.082574694632 52.900252749996 - 67.082574694632 1593.676774839800 -46.438960696522 - 52.900252749996 -46.438960696522 3674.279422114858 + 2476.547430187878 67.085871076024 52.901718614076 + 67.085871076024 1593.674571063728 -46.439244300391 + 52.901718614076 -46.439244300391 3674.277917965393 Multipole analysis of the density --------------------------------- @@ -17147,16 +17156,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.654867 -0.583925 -0.583925 1.822717 - 1 0 1 0 0.243748 -0.422610 -0.422610 1.088968 - 1 0 0 1 -0.761515 -3.293808 -3.293808 5.826101 + 1 1 0 0 0.654870 -0.583939 -0.583939 1.822748 + 1 0 1 0 0.243747 -0.422635 -0.422635 1.089017 + 1 0 0 1 -0.761514 -3.293834 -3.293834 5.826154 - 2 2 0 0 -51.994324 -401.510657 -401.510657 751.026990 - 2 1 1 0 -6.619838 20.607833 20.607833 -47.835504 - 2 1 0 1 -0.050382 15.481824 15.481824 -31.014029 - 2 0 2 0 -44.782618 -660.568318 -660.568318 1276.354017 - 2 0 1 1 -2.989447 -7.038153 -7.038153 11.086858 - 2 0 0 2 -60.303857 -82.302033 -82.302033 104.300209 + 2 2 0 0 -51.994351 -401.510297 -401.510297 751.026243 + 2 1 1 0 -6.619853 20.608705 20.608705 -47.837264 + 2 1 0 1 -0.050385 15.482200 15.482200 -31.014784 + 2 0 2 0 -44.782609 -660.568297 -660.568297 1276.353984 + 2 0 1 1 -2.989451 -7.038228 -7.038228 11.087006 + 2 0 0 2 -60.303852 -82.301831 -82.301831 104.299810 Parallel integral file used 506 records with 0 large values @@ -17180,39 +17189,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.628700 -4.370572 0.380593 -0.000105 0.000105 0.000100 - 2 C 3.748455 -1.649707 -0.693898 0.000223 -0.000401 -0.000033 - 3 C 1.690126 -5.611226 0.308002 -0.000290 -0.000116 0.000117 - 4 C 3.890411 -4.243937 -0.240162 0.000198 0.000391 -0.000116 - 5 C 0.834098 6.570343 -0.539759 -0.000287 0.000146 0.000499 - 6 C -0.819851 -1.754088 -0.081808 0.000239 -0.000324 0.000111 - 7 C 1.419288 -0.412780 -0.609985 -0.000678 0.000201 -0.000030 - 8 O -5.324171 -1.946659 0.477064 0.000149 -0.000094 -0.000070 - 9 O 0.927247 3.500007 2.914328 0.000129 -0.000128 0.000626 - 10 O -3.587795 1.864240 -0.480863 -0.000098 0.000467 0.000060 - 11 C -3.402255 -0.690646 0.011993 -0.000170 -0.000074 -0.000170 - 12 C 1.039107 4.016927 0.660295 0.000094 0.000157 -0.000414 - 13 O 1.443191 2.179939 -1.219176 -0.000017 -0.000025 -0.000203 - 14 H -5.368408 2.363337 -0.337126 0.000361 -0.000271 0.000051 - 15 H -2.358481 -5.386208 0.789783 0.000031 0.000070 -0.000012 - 16 H 5.420329 -0.547926 -1.119388 0.000007 -0.000012 0.000016 - 17 H 1.785804 -7.625631 0.668922 0.000023 0.000018 -0.000047 - 18 H 5.708169 -5.189348 -0.305675 -0.000000 0.000020 0.000038 - 19 H -0.752689 6.573281 -1.865094 0.000238 -0.000068 -0.000317 - 20 H 0.551192 8.000191 0.915151 -0.000066 -0.000063 -0.000029 - 21 H 2.544965 6.995173 -1.622920 0.000020 0.000003 -0.000177 + 1 C -0.628699 -4.370573 0.380588 -0.000105 0.000105 0.000100 + 2 C 3.748458 -1.649709 -0.693893 0.000224 -0.000401 -0.000033 + 3 C 1.690127 -5.611228 0.307998 -0.000290 -0.000116 0.000117 + 4 C 3.890413 -4.243940 -0.240160 0.000198 0.000391 -0.000116 + 5 C 0.834092 6.570339 -0.539765 -0.000287 0.000146 0.000499 + 6 C -0.819850 -1.754089 -0.081808 0.000239 -0.000324 0.000111 + 7 C 1.419291 -0.412782 -0.609982 -0.000679 0.000201 -0.000030 + 8 O -5.324171 -1.946651 0.477063 0.000148 -0.000094 -0.000070 + 9 O 0.927236 3.500008 2.914325 0.000129 -0.000128 0.000626 + 10 O -3.587786 1.864248 -0.480848 -0.000097 0.000466 0.000060 + 11 C -3.402250 -0.690641 0.011996 -0.000170 -0.000074 -0.000170 + 12 C 1.039101 4.016926 0.660292 0.000094 0.000157 -0.000415 + 13 O 1.443194 2.179937 -1.219175 -0.000017 -0.000025 -0.000202 + 14 H -5.368399 2.363351 -0.337107 0.000360 -0.000271 0.000051 + 15 H -2.358481 -5.386209 0.789775 0.000031 0.000070 -0.000012 + 16 H 5.420332 -0.547928 -1.119379 0.000007 -0.000012 0.000016 + 17 H 1.785803 -7.625634 0.668913 0.000023 0.000018 -0.000047 + 18 H 5.708170 -5.189350 -0.305672 -0.000000 0.000020 0.000038 + 19 H -0.752690 6.573274 -1.865106 0.000238 -0.000068 -0.000317 + 20 H 0.551178 8.000189 0.915143 -0.000066 -0.000063 -0.000029 + 21 H 2.544962 6.995173 -1.622920 0.000020 0.000003 -0.000177 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.53 | + | CPU | 0.07 | 15.72 | ---------------------------------------- - | WALL | 0.07 | 17.53 | + | WALL | 0.07 | 15.73 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -648.49562388 -9.9D-06 0.00063 0.00012 0.00851 0.04493 1281.4 +@ 10 -648.49562387 -9.9D-06 0.00063 0.00012 0.00851 0.04497 1285.6 ok @@ -17243,80 +17252,80 @@ rate(mb/s): 0.00e+00 0.00e+00 17 Stretch 8 11 1.23963 -0.00008 18 Stretch 9 12 1.22518 0.00063 19 Stretch 10 11 1.38041 0.00015 - 20 Stretch 10 14 0.98153 -0.00042 + 20 Stretch 10 14 0.98153 -0.00041 21 Stretch 12 13 1.40708 0.00014 22 Bend 1 3 4 119.64397 -0.00004 - 23 Bend 1 3 17 119.99864 0.00004 - 24 Bend 1 6 7 117.95661 0.00017 - 25 Bend 1 6 11 115.73941 0.00001 + 23 Bend 1 3 17 119.99863 0.00004 + 24 Bend 1 6 7 117.95658 0.00017 + 25 Bend 1 6 11 115.73952 0.00001 26 Bend 2 4 3 119.92090 -0.00004 27 Bend 2 4 18 119.72642 0.00001 - 28 Bend 2 7 6 120.82479 -0.00003 + 28 Bend 2 7 6 120.82481 -0.00003 29 Bend 2 7 13 116.17695 0.00003 - 30 Bend 3 1 6 121.44229 -0.00003 - 31 Bend 3 1 15 121.08373 0.00004 + 30 Bend 3 1 6 121.44231 -0.00003 + 31 Bend 3 1 15 121.08374 0.00004 32 Bend 3 4 18 120.35207 0.00002 - 33 Bend 4 2 7 120.20855 -0.00004 + 33 Bend 4 2 7 120.20854 -0.00004 34 Bend 4 2 16 121.41477 0.00001 35 Bend 4 3 17 120.35714 0.00000 - 36 Bend 5 12 9 127.66490 0.00003 - 37 Bend 5 12 13 109.55787 -0.00006 - 38 Bend 6 1 15 117.47367 -0.00001 - 39 Bend 6 7 13 122.90251 0.00001 - 40 Bend 6 11 8 124.11210 -0.00007 - 41 Bend 6 11 10 115.60212 -0.00005 + 36 Bend 5 12 9 127.66488 0.00003 + 37 Bend 5 12 13 109.55790 -0.00006 + 38 Bend 6 1 15 117.47363 -0.00001 + 39 Bend 6 7 13 122.90248 0.00001 + 40 Bend 6 11 8 124.11214 -0.00007 + 41 Bend 6 11 10 115.60215 -0.00005 42 Bend 7 2 16 118.37662 0.00003 - 43 Bend 7 6 11 126.30008 -0.00018 - 44 Bend 7 13 12 120.62941 -0.00006 - 45 Bend 8 11 10 120.28388 0.00012 + 43 Bend 7 6 11 126.30001 -0.00018 + 44 Bend 7 13 12 120.62943 -0.00006 + 45 Bend 8 11 10 120.28381 0.00012 46 Bend 9 12 13 122.76829 0.00003 - 47 Bend 11 10 14 108.49254 -0.00018 - 48 Bend 12 5 19 109.19922 0.00002 + 47 Bend 11 10 14 108.49263 -0.00018 + 48 Bend 12 5 19 109.19925 0.00002 49 Bend 12 5 20 109.69167 0.00002 - 50 Bend 12 5 21 110.33479 0.00000 - 51 Bend 19 5 20 110.27052 0.00005 - 52 Bend 19 5 21 107.38325 -0.00012 - 53 Bend 20 5 21 109.93035 0.00003 - 54 Torsion 1 3 4 2 0.39479 -0.00000 - 55 Torsion 1 3 4 18 -179.88971 -0.00001 - 56 Torsion 1 6 7 2 0.58300 0.00000 - 57 Torsion 1 6 7 13 176.88756 0.00000 - 58 Torsion 1 6 11 8 0.47921 -0.00004 - 59 Torsion 1 6 11 10 -179.01883 -0.00011 - 60 Torsion 2 4 3 17 -179.79079 -0.00001 - 61 Torsion 2 7 6 11 -178.66542 0.00000 - 62 Torsion 2 7 13 12 -109.33981 0.00002 - 63 Torsion 3 1 6 7 -0.35580 0.00000 - 64 Torsion 3 1 6 11 178.97176 0.00000 - 65 Torsion 3 4 2 7 -0.16951 0.00001 - 66 Torsion 3 4 2 16 179.92036 -0.00000 - 67 Torsion 4 2 7 6 -0.32880 -0.00001 - 68 Torsion 4 2 7 13 -176.87183 -0.00001 - 69 Torsion 4 3 1 6 -0.12756 -0.00000 - 70 Torsion 4 3 1 15 179.66273 -0.00000 - 71 Torsion 5 12 13 7 -172.84045 0.00010 - 72 Torsion 6 1 3 17 -179.94265 0.00000 - 73 Torsion 6 7 2 16 179.58403 0.00000 - 74 Torsion 6 7 13 12 74.19607 0.00002 - 75 Torsion 6 11 10 14 -178.98959 0.00005 - 76 Torsion 7 2 4 18 -179.88680 0.00002 - 77 Torsion 7 6 1 15 179.84663 0.00000 - 78 Torsion 7 6 11 8 179.74220 -0.00004 - 79 Torsion 7 6 11 10 0.24416 -0.00010 - 80 Torsion 7 13 12 9 8.17099 0.00006 - 81 Torsion 8 11 10 14 1.49168 -0.00001 - 82 Torsion 9 12 5 19 -121.12157 -0.00011 - 83 Torsion 9 12 5 20 -0.17301 -0.00002 - 84 Torsion 9 12 5 21 121.07528 0.00003 - 85 Torsion 11 6 1 15 -0.82581 -0.00000 - 86 Torsion 11 6 7 13 -2.36085 0.00000 - 87 Torsion 13 7 2 16 3.04100 0.00001 - 88 Torsion 13 12 5 19 59.95284 -0.00016 - 89 Torsion 13 12 5 20 -179.09861 -0.00007 - 90 Torsion 13 12 5 21 -57.85032 -0.00002 - 91 Torsion 15 1 3 17 -0.15236 0.00001 - 92 Torsion 16 2 4 18 0.20307 0.00000 - 93 Torsion 17 3 4 18 -0.07529 -0.00002 + 50 Bend 12 5 21 110.33481 0.00000 + 51 Bend 19 5 20 110.27051 0.00005 + 52 Bend 19 5 21 107.38323 -0.00012 + 53 Bend 20 5 21 109.93034 0.00003 + 54 Torsion 1 3 4 2 0.39474 -0.00000 + 55 Torsion 1 3 4 18 -179.88975 -0.00001 + 56 Torsion 1 6 7 2 0.58290 0.00000 + 57 Torsion 1 6 7 13 176.88739 0.00000 + 58 Torsion 1 6 11 8 0.47906 -0.00004 + 59 Torsion 1 6 11 10 -179.01901 -0.00011 + 60 Torsion 2 4 3 17 -179.79083 -0.00001 + 61 Torsion 2 7 6 11 -178.66561 0.00000 + 62 Torsion 2 7 13 12 -109.34001 0.00002 + 63 Torsion 3 1 6 7 -0.35576 0.00000 + 64 Torsion 3 1 6 11 178.97189 0.00000 + 65 Torsion 3 4 2 7 -0.16952 0.00001 + 66 Torsion 3 4 2 16 179.92039 -0.00000 + 67 Torsion 4 2 7 6 -0.32871 -0.00001 + 68 Torsion 4 2 7 13 -176.87168 -0.00001 + 69 Torsion 4 3 1 6 -0.12752 -0.00000 + 70 Torsion 4 3 1 15 179.66278 -0.00000 + 71 Torsion 5 12 13 7 -172.84039 0.00010 + 72 Torsion 6 1 3 17 -179.94263 0.00000 + 73 Torsion 6 7 2 16 179.58408 0.00000 + 74 Torsion 6 7 13 12 74.19594 0.00002 + 75 Torsion 6 11 10 14 -178.98950 0.00005 + 76 Torsion 7 2 4 18 -179.88682 0.00002 + 77 Torsion 7 6 1 15 179.84666 0.00000 + 78 Torsion 7 6 11 8 179.74215 -0.00004 + 79 Torsion 7 6 11 10 0.24408 -0.00010 + 80 Torsion 7 13 12 9 8.17108 0.00006 + 81 Torsion 8 11 10 14 1.49174 -0.00001 + 82 Torsion 9 12 5 19 -121.12164 -0.00011 + 83 Torsion 9 12 5 20 -0.17309 -0.00002 + 84 Torsion 9 12 5 21 121.07520 0.00003 + 85 Torsion 11 6 1 15 -0.82570 -0.00000 + 86 Torsion 11 6 7 13 -2.36112 0.00000 + 87 Torsion 13 7 2 16 3.04112 0.00001 + 88 Torsion 13 12 5 19 59.95280 -0.00016 + 89 Torsion 13 12 5 20 -179.09865 -0.00007 + 90 Torsion 13 12 5 21 -57.85036 -0.00002 + 91 Torsion 15 1 3 17 -0.15233 0.00001 + 92 Torsion 16 2 4 18 0.20309 0.00000 + 93 Torsion 17 3 4 18 -0.07532 -0.00002 NWChem DFT Module @@ -17397,21 +17406,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1264.7 - Time prior to 1st pass: 1264.7 + Time after variat. SCF: 1193.6 + Time prior to 1st pass: 1193.6 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.955D+06 #integrals = 2.207D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -17420,21 +17429,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955736398 -1.43D+03 1.53D-04 2.00D-04 1283.3 - d= 0,ls=0.0,diis 2 -648.4956294430 -5.58D-05 2.83D-05 3.38D-06 1289.8 - d= 0,ls=0.0,diis 3 -648.4956296366 -1.94D-07 1.59D-05 5.58D-06 1296.3 - d= 0,ls=0.0,diis 4 -648.4956302090 -5.72D-07 5.37D-06 5.42D-07 1302.8 + d= 0,ls=0.0,diis 1 -648.4955736124 -1.43D+03 1.53D-04 2.00D-04 1212.4 + d= 0,ls=0.0,diis 2 -648.4956294429 -5.58D-05 2.83D-05 3.38D-06 1218.2 + d= 0,ls=0.0,diis 3 -648.4956296380 -1.95D-07 1.59D-05 5.57D-06 1223.9 + d= 0,ls=0.0,diis 4 -648.4956302091 -5.71D-07 5.37D-06 5.42D-07 1229.6 - Total DFT energy = -648.495630209021 - One electron energy = -2427.784436063128 - Coulomb energy = 1087.185441516879 - Exchange-Corr. energy = -86.121795173515 - Nuclear repulsion energy = 778.225159510743 + Total DFT energy = -648.495630209063 + One electron energy = -2427.784618756157 + Coulomb energy = 1087.185532859292 + Exchange-Corr. energy = -86.121795422958 + Nuclear repulsion energy = 778.225251110759 - Numeric. integr. density = 93.999968319223 + Numeric. integr. density = 93.999968317470 - Total iterative time = 38.1s + Total iterative time = 36.0s @@ -17451,33 +17460,33 @@ aspirin MO Center= -1.6D+00, 4.4D-01, -3.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.328317 10 O s 83 0.305978 10 O s - 92 0.214567 11 C s 65 0.204140 8 O s - 69 0.187552 8 O s 114 0.182554 13 O s - 110 0.150342 13 O s + 87 0.328316 10 O s 83 0.305977 10 O s + 92 0.214566 11 C s 65 0.204139 8 O s + 69 0.187551 8 O s 114 0.182556 13 O s + 110 0.150344 13 O s Vector 15 Occ=2.000000D+00 E=-1.113697D+00 MO Center= 4.8D-02, 1.2D+00, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.328997 13 O s 110 0.292318 13 O s - 74 0.219477 9 O s 78 0.213738 9 O s - 101 0.208905 12 C s 87 -0.162076 10 O s + 114 0.328996 13 O s 110 0.292317 13 O s + 74 0.219476 9 O s 78 0.213737 9 O s + 101 0.208905 12 C s 87 -0.162078 10 O s Vector 16 Occ=2.000000D+00 E=-1.039705D+00 MO Center= 5.7D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353283 13 O s 74 -0.349910 9 O s - 78 -0.346153 9 O s 110 0.280103 13 O s - 104 -0.217844 12 C pz 73 0.158417 9 O s + 114 -0.353282 13 O s 74 0.349911 9 O s + 78 0.346154 9 O s 110 -0.280103 13 O s + 104 0.217844 12 C pz 73 -0.158417 9 O s Vector 17 Occ=2.000000D+00 E=-1.030372D+00 MO Center= -2.3D+00, -2.1D-01, 3.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.376998 8 O s 65 0.351017 8 O s - 87 -0.351640 10 O s 83 -0.296944 10 O s + 87 -0.351641 10 O s 83 -0.296944 10 O s 94 -0.184420 11 C py 64 -0.160819 8 O s Vector 18 Occ=2.000000D+00 E=-8.821444D-01 @@ -17488,12 +17497,12 @@ aspirin 56 0.172339 7 C s 11 0.169184 2 C s 20 0.166932 3 C s 29 0.167639 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920181D-01 + Vector 19 Occ=2.000000D+00 E=-7.920182D-01 MO Center= 5.8D-01, -8.1D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.227402 4 C s 47 -0.223569 6 C s - 20 0.166198 3 C s 33 0.162396 4 C s + 20 0.166199 3 C s 33 0.162396 4 C s Vector 20 Occ=2.000000D+00 E=-7.859240D-01 MO Center= 5.4D-01, 1.5D-01, -1.4D-01, r^2= 6.3D+00 @@ -17509,7 +17518,7 @@ aspirin 38 0.261574 5 C s 42 0.240108 5 C s 20 -0.185167 3 C s 11 0.155142 2 C s - Vector 22 Occ=2.000000D+00 E=-6.835976D-01 + Vector 22 Occ=2.000000D+00 E=-6.835977D-01 MO Center= -2.1D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -17517,7 +17526,7 @@ aspirin 96 0.172066 11 C s 84 0.168348 10 O px 85 -0.164706 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471520D-01 + Vector 23 Occ=2.000000D+00 E=-6.471521D-01 MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -17527,35 +17536,35 @@ aspirin MO Center= 1.1D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218192 7 C px 85 -0.181687 10 O py + 57 0.218193 7 C px 85 -0.181687 10 O py 48 -0.170735 6 C px 11 0.152189 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914563D-01 + Vector 25 Occ=2.000000D+00 E=-5.914564D-01 MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.194798 13 O py 85 -0.188631 10 O py - 58 -0.184794 7 C py 94 0.175380 11 C py - 48 0.153755 6 C px + 112 -0.194797 13 O py 85 0.188631 10 O py + 58 0.184794 7 C py 94 -0.175380 11 C py + 48 -0.153755 6 C px Vector 26 Occ=2.000000D+00 E=-5.321783D-01 MO Center= 1.4D-01, -1.0D+00, -7.8D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.196753 11 C py 22 0.194621 3 C py - 13 -0.185153 2 C py 85 -0.185355 10 O py - 124 -0.161307 17 H s 6 0.151305 1 C s - 48 0.150372 6 C px + 94 -0.196754 11 C py 22 -0.194621 3 C py + 13 0.185153 2 C py 85 0.185356 10 O py + 124 0.161307 17 H s 6 -0.151305 1 C s + 48 -0.150372 6 C px Vector 27 Occ=2.000000D+00 E=-5.099668D-01 MO Center= 2.6D-01, -7.5D-01, -2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.212879 8 O s 30 0.194625 4 C px + 69 0.212880 8 O s 30 0.194625 4 C px 57 -0.190871 7 C px 111 -0.168927 13 O px 4 -0.164194 1 C py 12 0.158160 2 C px - Vector 28 Occ=2.000000D+00 E=-4.985709D-01 + Vector 28 Occ=2.000000D+00 E=-4.985710D-01 MO Center= 4.9D-01, 2.1D+00, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -17568,7 +17577,7 @@ aspirin MO Center= 4.4D-01, -2.7D-01, -5.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.204213 4 C px 51 0.163333 6 C s + 30 0.204214 4 C px 51 0.163334 6 C s 85 -0.159068 10 O py 97 -0.159155 11 C px 126 0.158633 18 H s @@ -17576,33 +17585,33 @@ aspirin MO Center= 3.3D-01, 6.3D-01, 2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.274898 9 O s 77 0.240197 9 O pz - 113 -0.219915 13 O pz 51 0.161913 6 C s + 78 0.274897 9 O s 77 0.240196 9 O pz + 113 -0.219914 13 O pz 51 0.161913 6 C s Vector 31 Occ=2.000000D+00 E=-4.709862D-01 MO Center= -8.8D-01, -5.8D-01, 6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.249568 8 O s 84 0.230199 10 O px - 66 -0.199966 8 O px 87 0.195235 10 O s - 67 -0.184525 8 O py 31 -0.165394 4 C py - 65 0.153270 8 O s 92 -0.151376 11 C s + 69 0.249566 8 O s 84 0.230197 10 O px + 66 -0.199966 8 O px 87 0.195234 10 O s + 67 -0.184524 8 O py 31 -0.165395 4 C py + 65 0.153270 8 O s 92 -0.151375 11 C s Vector 32 Occ=2.000000D+00 E=-4.599225D-01 MO Center= -2.3D-01, 1.0D+00, 4.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.222163 5 C px 102 0.200488 12 C px - 69 0.162284 8 O s 75 0.162649 9 O px - 86 -0.154292 10 O pz 95 -0.151450 11 C pz + 39 0.222162 5 C px 102 0.200488 12 C px + 69 0.162285 8 O s 75 0.162649 9 O px + 86 -0.154294 10 O pz 95 -0.151452 11 C pz Vector 33 Occ=2.000000D+00 E=-4.536265D-01 MO Center= -1.2D+00, 4.0D-02, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.280224 11 C pz 86 0.260363 10 O pz - 68 0.248202 8 O pz 90 0.165537 10 O pz - 99 0.157011 11 C pz + 95 0.280222 11 C pz 86 0.260362 10 O pz + 68 0.248202 8 O pz 90 0.165536 10 O pz + 99 0.157010 11 C pz Vector 34 Occ=2.000000D+00 E=-4.501974D-01 MO Center= 5.7D-01, -8.4D-01, -2.7D-02, r^2= 6.5D+00 @@ -17617,7 +17626,7 @@ aspirin MO Center= 4.5D-01, 2.7D+00, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.328695 5 C pz 130 0.259005 20 H s + 41 0.328694 5 C pz 130 0.259005 20 H s 131 0.210740 20 H s 40 0.205989 5 C py Vector 36 Occ=2.000000D+00 E=-4.089459D-01 @@ -17633,17 +17642,17 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.279353 10 O px 66 0.275798 8 O px - 53 -0.179739 6 C py 85 0.177076 10 O py + 53 -0.179739 6 C py 85 0.177075 10 O py 87 0.177357 10 O s 97 0.170542 11 C px - 70 0.166722 8 O px 93 -0.158385 11 C px + 70 0.166722 8 O px 93 -0.158386 11 C px 88 0.151683 10 O px Vector 38 Occ=2.000000D+00 E=-3.933767D-01 MO Center= 7.4D-01, 4.0D-01, -1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.247766 13 O px 39 -0.235957 5 C px - 21 -0.221967 3 C px 30 0.202894 4 C px + 111 0.247766 13 O px 39 -0.235956 5 C px + 21 -0.221968 3 C px 30 0.202895 4 C px 3 0.190338 1 C px 115 0.151432 13 O px Vector 39 Occ=2.000000D+00 E=-3.832836D-01 @@ -17655,70 +17664,70 @@ aspirin 13 -0.165321 2 C py 14 0.164712 2 C pz 124 0.160198 17 H s - Vector 40 Occ=2.000000D+00 E=-3.689097D-01 + Vector 40 Occ=2.000000D+00 E=-3.689096D-01 MO Center= 2.6D-01, 3.1D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.295215 9 O px 102 0.197688 12 C px 79 0.187088 9 O px 57 -0.183310 7 C px - 30 -0.169957 4 C px 3 -0.163959 1 C px - 21 0.162491 3 C px 39 -0.156168 5 C px + 30 -0.169957 4 C px 3 -0.163958 1 C px + 21 0.162490 3 C px 39 -0.156168 5 C px Vector 41 Occ=2.000000D+00 E=-3.638392D-01 MO Center= 6.6D-01, -5.9D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.274662 13 O pz 117 0.188987 13 O pz - 5 -0.186029 1 C pz 32 -0.186787 4 C pz + 5 -0.186028 1 C pz 32 -0.186786 4 C pz 112 -0.170101 13 O py 49 -0.155988 6 C py 77 0.152551 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.253149D-01 + Vector 42 Occ=2.000000D+00 E=-3.253150D-01 MO Center= -1.7D+00, 1.4D-01, -5.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.435862 10 O pz 68 -0.374998 8 O pz - 90 0.342330 10 O pz 72 -0.264660 8 O pz - 111 0.189930 13 O px + 86 0.435861 10 O pz 68 -0.374997 8 O pz + 90 0.342329 10 O pz 72 -0.264660 8 O pz + 111 0.189933 13 O px Vector 43 Occ=2.000000D+00 E=-3.129653D-01 MO Center= 3.8D-01, 8.1D-01, 1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.443142 13 O px 75 -0.344509 9 O px - 115 0.328182 13 O px 79 -0.244601 9 O px - 86 -0.195829 10 O pz + 111 0.443140 13 O px 75 -0.344508 9 O px + 115 0.328181 13 O px 79 -0.244601 9 O px + 86 -0.195832 10 O pz Vector 44 Occ=2.000000D+00 E=-2.885443D-01 MO Center= -1.8D+00, -2.0D-01, 3.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.439097 8 O py 71 0.289811 8 O py - 66 -0.280227 8 O px 76 -0.263994 9 O py - 51 0.251132 6 C s 85 0.208312 10 O py - 98 0.202694 11 C py 89 0.200047 10 O py - 52 -0.173855 6 C px 87 -0.174562 10 O s + 66 -0.280227 8 O px 76 -0.263993 9 O py + 51 0.251133 6 C s 85 0.208312 10 O py + 98 0.202695 11 C py 89 0.200047 10 O py + 52 -0.173855 6 C px 87 -0.174563 10 O s Vector 45 Occ=2.000000D+00 E=-2.844721D-01 MO Center= -1.3D-01, 9.9D-01, 7.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.488136 9 O py 80 0.316929 9 O py - 67 0.234716 8 O py 42 -0.203778 5 C s - 114 0.186819 13 O s 71 0.158336 8 O py + 67 0.234716 8 O py 42 -0.203779 5 C s + 114 0.186820 13 O s 71 0.158336 8 O py 107 0.154462 12 C py 66 -0.153245 8 O px Vector 46 Occ=2.000000D+00 E=-2.735212D-01 MO Center= 4.0D-01, -1.4D+00, -3.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317913 6 C pz 32 -0.289865 4 C pz - 14 -0.240388 2 C pz 54 0.233077 6 C pz - 5 0.231762 1 C pz 68 -0.220320 8 O pz - 36 -0.205964 4 C pz 18 -0.167983 2 C pz - 72 -0.161667 8 O pz 9 0.150347 1 C pz + 50 -0.317913 6 C pz 32 0.289865 4 C pz + 14 0.240388 2 C pz 54 -0.233077 6 C pz + 5 -0.231762 1 C pz 68 0.220321 8 O pz + 36 0.205964 4 C pz 18 0.167983 2 C pz + 72 0.161667 8 O pz 9 -0.150347 1 C pz - Vector 47 Occ=2.000000D+00 E=-2.608404D-01 + Vector 47 Occ=2.000000D+00 E=-2.608403D-01 MO Center= 7.5D-01, -9.2D-01, -3.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -17728,33 +17737,33 @@ aspirin 5 0.194876 1 C pz 63 -0.173888 7 C pz 18 -0.167922 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.443107D-02 + Vector 48 Occ=0.000000D+00 E=-6.443108D-02 MO Center= -4.1D-01, -1.1D+00, -1.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.332049 11 C pz 36 0.318002 4 C pz 54 0.282080 6 C pz 32 0.275246 4 C pz - 68 -0.276069 8 O pz 72 -0.265841 8 O pz + 68 -0.276070 8 O pz 72 -0.265842 8 O pz 9 -0.250467 1 C pz 99 0.246914 11 C pz 59 -0.231347 7 C pz 63 -0.226597 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.943522D-02 + Vector 49 Occ=0.000000D+00 E=-1.943523D-02 MO Center= 7.9D-01, -7.1D-01, 6.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.382290 2 C pz 9 0.374586 1 C pz - 27 -0.342925 3 C pz 63 -0.308901 7 C pz + 18 0.382291 2 C pz 9 0.374586 1 C pz + 27 -0.342926 3 C pz 63 -0.308902 7 C pz 59 -0.290931 7 C pz 14 0.289212 2 C pz - 5 0.283772 1 C pz 102 0.274982 12 C px - 23 -0.257158 3 C pz 106 0.243728 12 C px + 5 0.283773 1 C pz 102 0.274981 12 C px + 23 -0.257159 3 C pz 106 0.243727 12 C px - Vector 50 Occ=0.000000D+00 E=-5.733293D-03 + Vector 50 Occ=0.000000D+00 E=-5.733193D-03 MO Center= 5.7D-01, 1.2D+00, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.490355 12 C px 106 0.411072 12 C px - 79 -0.346888 9 O px 75 -0.342892 9 O px - 129 0.320642 19 H s 133 -0.292969 21 H s + 79 -0.346889 9 O px 75 -0.342892 9 O px + 129 0.320643 19 H s 133 -0.292970 21 H s 27 0.221919 3 C pz 63 0.222207 7 C pz 15 0.215764 2 C s 111 -0.202180 13 O px @@ -17768,23 +17777,23 @@ aspirin 32 0.289922 4 C pz 72 0.275616 8 O pz 50 0.259410 6 C pz 68 0.253498 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.933774D-02 + Vector 52 Occ=0.000000D+00 E= 5.933764D-02 MO Center= -2.5D+00, 1.1D+00, -1.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.327416 14 H s 87 -0.826551 10 O s 96 0.507871 11 C s 52 0.439880 6 C px 88 0.440582 10 O px 60 -0.376291 7 C s - 42 -0.361986 5 C s 129 0.354831 19 H s - 51 -0.276147 6 C s 84 0.274563 10 O px + 42 -0.361985 5 C s 129 0.354830 19 H s + 51 -0.276148 6 C s 84 0.274563 10 O px - Vector 53 Occ=0.000000D+00 E= 8.473609D-02 + Vector 53 Occ=0.000000D+00 E= 8.473611D-02 MO Center= 1.4D+00, -1.3D+00, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965604 18 H s 123 0.823984 16 H s - 33 -0.802230 4 C s 125 0.736453 17 H s - 24 -0.664872 3 C s 42 0.555649 5 C s + 127 0.965605 18 H s 123 0.823985 16 H s + 33 -0.802231 4 C s 125 0.736454 17 H s + 24 -0.664873 3 C s 42 0.555648 5 C s 121 0.497666 15 H s 15 -0.479453 2 C s 114 0.459541 13 O s 6 -0.438947 1 C s @@ -17792,215 +17801,215 @@ aspirin MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.115311 5 C s 133 -1.134593 21 H s - 131 -0.977265 20 H s 129 -0.812394 19 H s - 105 -0.642478 12 C s 114 0.454432 13 O s - 125 -0.408234 17 H s 123 -0.402427 16 H s - 119 0.355418 14 H s 127 -0.324637 18 H s + 42 2.115312 5 C s 133 -1.134595 21 H s + 131 -0.977265 20 H s 129 -0.812395 19 H s + 105 -0.642476 12 C s 114 0.454431 13 O s + 125 -0.408233 17 H s 123 -0.402426 16 H s + 119 0.355417 14 H s 127 -0.324636 18 H s - Vector 55 Occ=0.000000D+00 E= 1.281719D-01 + Vector 55 Occ=0.000000D+00 E= 1.281720D-01 MO Center= 7.5D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.021039 17 H s 133 -0.798310 21 H s - 129 -0.756644 19 H s 24 -0.707693 3 C s - 45 -0.708183 5 C pz 114 -0.583018 13 O s - 131 0.544275 20 H s 42 0.502652 5 C s - 26 0.492773 3 C py 127 0.466356 18 H s + 125 1.021041 17 H s 133 -0.798309 21 H s + 129 -0.756643 19 H s 24 -0.707695 3 C s + 45 -0.708184 5 C pz 114 -0.583018 13 O s + 131 0.544277 20 H s 42 0.502649 5 C s + 26 0.492774 3 C py 127 0.466355 18 H s Vector 56 Occ=0.000000D+00 E= 1.407938D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.270193 16 H s 24 1.010059 3 C s + 123 1.270192 16 H s 24 1.010058 3 C s 121 -0.958229 15 H s 15 -0.918650 2 C s - 125 -0.851619 17 H s 33 -0.653738 4 C s - 127 0.627889 18 H s 6 0.597525 1 C s - 7 -0.589864 1 C px 129 -0.522954 19 H s + 125 -0.851617 17 H s 33 -0.653739 4 C s + 127 0.627891 18 H s 6 0.597525 1 C s + 7 -0.589864 1 C px 129 -0.522956 19 H s Vector 57 Occ=0.000000D+00 E= 1.507147D-01 MO Center= 4.5D-01, -6.6D-01, -1.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.755955 12 C s 131 -0.646594 20 H s - 54 0.515841 6 C pz 33 0.483162 4 C s - 44 0.477847 5 C py 127 -0.476818 18 H s - 9 -0.473228 1 C pz 27 0.420964 3 C pz - 36 -0.392732 4 C pz 18 0.367989 2 C pz + 105 0.755953 12 C s 131 -0.646581 20 H s + 54 0.515843 6 C pz 33 0.483161 4 C s + 44 0.477842 5 C py 127 -0.476819 18 H s + 9 -0.473229 1 C pz 27 0.420965 3 C pz + 36 -0.392733 4 C pz 18 0.367990 2 C pz Vector 58 Occ=0.000000D+00 E= 1.595035D-01 MO Center= 6.6D-01, 1.2D+00, 5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.333140 20 H s 6 -0.788412 1 C s - 127 -0.773206 18 H s 133 -0.775036 21 H s - 121 0.706885 15 H s 96 0.636933 11 C s - 44 -0.614646 5 C py 45 -0.617521 5 C pz - 15 -0.579649 2 C s 33 0.543673 4 C s + 131 1.333144 20 H s 6 -0.788410 1 C s + 127 -0.773203 18 H s 133 -0.775038 21 H s + 121 0.706884 15 H s 96 0.636931 11 C s + 44 -0.614650 5 C py 45 -0.617520 5 C pz + 15 -0.579648 2 C s 33 0.543670 4 C s Vector 59 Occ=0.000000D+00 E= 1.672330D-01 MO Center= 1.6D+00, 5.3D-02, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.373173 18 H s 123 -1.049502 16 H s - 129 1.022461 19 H s 16 0.921529 2 C px - 34 -0.901117 4 C px 33 -0.841634 4 C s - 43 0.834827 5 C px 6 0.771396 1 C s - 133 -0.751955 21 H s 125 -0.715919 17 H s + 127 1.373174 18 H s 123 -1.049504 16 H s + 129 1.022459 19 H s 16 0.921531 2 C px + 34 -0.901118 4 C px 33 -0.841635 4 C s + 43 0.834825 5 C px 6 0.771398 1 C s + 133 -0.751952 21 H s 125 -0.715919 17 H s Vector 60 Occ=0.000000D+00 E= 1.727915D-01 MO Center= 8.3D-01, 1.7D+00, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.179623 19 H s 133 -1.017768 21 H s + 129 1.179625 19 H s 133 -1.017769 21 H s 43 0.927304 5 C px 123 0.914612 16 H s - 127 -0.696107 18 H s 16 -0.686764 2 C px - 125 0.618167 17 H s 62 0.561751 7 C py - 105 0.562031 12 C s 131 -0.564259 20 H s + 127 -0.696108 18 H s 16 -0.686763 2 C px + 125 0.618168 17 H s 62 0.561750 7 C py + 105 0.562030 12 C s 131 -0.564258 20 H s Vector 61 Occ=0.000000D+00 E= 1.836264D-01 MO Center= -1.1D-02, -1.5D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.429325 15 H s 125 -1.118042 17 H s - 15 -1.057385 2 C s 60 0.997437 7 C s - 105 0.987666 12 C s 24 0.906507 3 C s - 8 0.780928 1 C py 26 -0.767674 3 C py - 7 0.691976 1 C px 35 0.672219 4 C py + 121 1.429325 15 H s 125 -1.118041 17 H s + 15 -1.057388 2 C s 60 0.997438 7 C s + 105 0.987665 12 C s 24 0.906508 3 C s + 8 0.780929 1 C py 26 -0.767673 3 C py + 7 0.691976 1 C px 35 0.672220 4 C py Vector 62 Occ=0.000000D+00 E= 2.147129D-01 MO Center= -1.0D+00, -1.1D-01, -4.8D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.043943 11 C s 6 1.218883 1 C s - 105 1.019233 12 C s 52 0.871243 6 C px - 33 -0.799061 4 C s 121 -0.782116 15 H s - 51 -0.620821 6 C s 89 0.600782 10 O py - 87 -0.554117 10 O s 25 0.505555 3 C px + 96 2.043948 11 C s 6 1.218883 1 C s + 105 1.019223 12 C s 52 0.871244 6 C px + 33 -0.799062 4 C s 121 -0.782113 15 H s + 51 -0.620823 6 C s 89 0.600785 10 O py + 87 -0.554119 10 O s 25 0.505556 3 C px - Vector 63 Occ=0.000000D+00 E= 2.281252D-01 + Vector 63 Occ=0.000000D+00 E= 2.281253D-01 MO Center= 1.1D-01, 1.4D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.021174 12 C s 42 -1.317630 5 C s - 44 1.028507 5 C py 96 -0.906635 11 C s - 24 -0.846017 3 C s 45 -0.732950 5 C pz - 107 0.712875 12 C py 60 -0.566729 7 C s - 15 0.562565 2 C s 116 -0.520798 13 O py + 105 2.021183 12 C s 42 -1.317635 5 C s + 44 1.028512 5 C py 96 -0.906620 11 C s + 24 -0.846018 3 C s 45 -0.732953 5 C pz + 107 0.712878 12 C py 60 -0.566728 7 C s + 15 0.562565 2 C s 116 -0.520799 13 O py Vector 64 Occ=0.000000D+00 E= 2.404451D-01 MO Center= 1.3D-01, -7.8D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.165926 7 C s 33 -1.054122 4 C s - 51 -1.005087 6 C s 16 0.985457 2 C px - 26 0.955575 3 C py 125 0.839005 17 H s - 62 -0.720806 7 C py 17 -0.686199 2 C py - 98 -0.673642 11 C py 69 -0.615431 8 O s + 60 2.165927 7 C s 33 -1.054125 4 C s + 51 -1.005088 6 C s 16 0.985457 2 C px + 26 0.955576 3 C py 125 0.839006 17 H s + 62 -0.720807 7 C py 17 -0.686200 2 C py + 98 -0.673641 11 C py 69 -0.615433 8 O s Vector 65 Occ=0.000000D+00 E= 2.688820D-01 MO Center= 4.2D-01, 1.2D+00, 7.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.557784 12 C py 42 -1.437267 5 C s - 44 1.010558 5 C py 6 0.741783 1 C s - 53 0.738694 6 C py 78 0.700341 9 O s - 24 0.681645 3 C s 8 0.669758 1 C py - 45 -0.630147 5 C pz 123 0.601391 16 H s + 107 -1.557780 12 C py 42 1.437264 5 C s + 44 -1.010555 5 C py 6 -0.741792 1 C s + 53 -0.738696 6 C py 78 -0.700341 9 O s + 24 -0.681651 3 C s 8 -0.669760 1 C py + 45 0.630146 5 C pz 123 -0.601393 16 H s - Vector 66 Occ=0.000000D+00 E= 2.805740D-01 + Vector 66 Occ=0.000000D+00 E= 2.805741D-01 MO Center= 1.9D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.985374 4 C s 6 -1.475882 1 C s - 25 -1.403137 3 C px 96 1.117355 11 C s - 17 1.006839 2 C py 34 -0.983286 4 C px - 69 -0.885621 8 O s 97 -0.861400 11 C px - 51 0.798963 6 C s 7 -0.619798 1 C px + 33 1.985368 4 C s 6 -1.475876 1 C s + 25 -1.403135 3 C px 96 1.117354 11 C s + 17 1.006836 2 C py 34 -0.983280 4 C px + 69 -0.885619 8 O s 97 -0.861399 11 C px + 51 0.798956 6 C s 7 -0.619798 1 C px - Vector 67 Occ=0.000000D+00 E= 3.124233D-01 + Vector 67 Occ=0.000000D+00 E= 3.124234D-01 MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.278019 3 C s 108 1.536057 12 C pz - 78 -1.341269 9 O s 7 -1.257078 1 C px - 53 1.121595 6 C py 8 1.101589 1 C py - 26 0.997096 3 C py 34 0.904193 4 C px - 35 0.872708 4 C py 60 -0.854031 7 C s + 24 2.278031 3 C s 108 1.536047 12 C pz + 78 -1.341261 9 O s 7 -1.257087 1 C px + 53 1.121594 6 C py 8 1.101586 1 C py + 26 0.997101 3 C py 34 0.904195 4 C px + 35 0.872722 4 C py 60 -0.854035 7 C s Vector 68 Occ=0.000000D+00 E= 3.161099D-01 MO Center= 7.4D-01, -1.2D+00, -3.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.506424 2 C s 35 -1.553799 4 C py - 6 1.216074 1 C s 24 -1.178017 3 C s - 97 -1.141429 11 C px 16 -0.996618 2 C px - 61 -0.998138 7 C px 52 -0.951876 6 C px - 51 -0.913236 6 C s 8 0.881392 1 C py + 15 2.506420 2 C s 35 -1.553791 4 C py + 6 1.216079 1 C s 24 -1.177994 3 C s + 97 -1.141435 11 C px 16 -0.996623 2 C px + 61 -0.998137 7 C px 52 -0.951875 6 C px + 51 -0.913242 6 C s 8 0.881405 1 C py - Vector 69 Occ=0.000000D+00 E= 3.371588D-01 + Vector 69 Occ=0.000000D+00 E= 3.371589D-01 MO Center= 3.8D-01, 3.0D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.195336 7 C s 108 1.912954 12 C pz - 8 -1.518594 1 C py 53 -1.520640 6 C py - 51 1.493325 6 C s 78 -1.300249 9 O s - 6 -1.103380 1 C s 24 -1.009136 3 C s - 116 0.895225 13 O py 17 -0.872315 2 C py + 60 2.195337 7 C s 108 1.912959 12 C pz + 8 -1.518590 1 C py 53 -1.520634 6 C py + 51 1.493327 6 C s 78 -1.300253 9 O s + 6 -1.103379 1 C s 24 -1.009132 3 C s + 116 0.895226 13 O py 17 -0.872319 2 C py - Vector 70 Occ=0.000000D+00 E= 3.593626D-01 + Vector 70 Occ=0.000000D+00 E= 3.593627D-01 MO Center= -3.4D-01, -7.0D-01, -9.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.923110 6 C s 97 -1.986624 11 C px - 33 -1.678433 4 C s 52 -1.491922 6 C px - 17 -1.456666 2 C py 96 -1.428881 11 C s - 61 1.132779 7 C px 53 0.839510 6 C py - 35 -0.677678 4 C py 60 0.664053 7 C s + 51 2.923109 6 C s 97 -1.986623 11 C px + 33 -1.678431 4 C s 52 -1.491919 6 C px + 17 -1.456664 2 C py 96 -1.428881 11 C s + 61 1.132779 7 C px 53 0.839515 6 C py + 35 -0.677676 4 C py 60 0.664046 7 C s - Vector 71 Occ=0.000000D+00 E= 3.936912D-01 + Vector 71 Occ=0.000000D+00 E= 3.936911D-01 MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.268343 1 C s 60 -2.184385 7 C s - 25 1.984142 3 C px 51 1.992672 6 C s - 98 -1.364167 11 C py 69 -1.297486 8 O s - 35 1.281302 4 C py 52 1.260536 6 C px - 61 1.185371 7 C px 15 -1.068750 2 C s + 6 2.268341 1 C s 60 -2.184384 7 C s + 25 1.984142 3 C px 51 1.992673 6 C s + 98 -1.364165 11 C py 69 -1.297485 8 O s + 35 1.281304 4 C py 52 1.260536 6 C px + 61 1.185370 7 C px 15 -1.068751 2 C s - Vector 72 Occ=0.000000D+00 E= 4.914165D-01 + Vector 72 Occ=0.000000D+00 E= 4.914164D-01 MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.465341 1 C s 53 2.352158 6 C py - 15 -2.301977 2 C s 24 -2.021069 3 C s - 33 1.999044 4 C s 8 1.754736 1 C py - 16 1.699989 2 C px 34 -1.682558 4 C px - 62 -1.650111 7 C py 26 -1.500514 3 C py + 6 2.465345 1 C s 53 2.352163 6 C py + 15 -2.301979 2 C s 24 -2.021070 3 C s + 33 1.999047 4 C s 8 1.754738 1 C py + 16 1.699991 2 C px 34 -1.682560 4 C px + 62 -1.650114 7 C py 26 -1.500516 3 C py Vector 73 Occ=0.000000D+00 E= 4.994200D-01 MO Center= 3.6D-01, -5.3D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.168702 6 C py 6 2.038604 1 C s - 15 -1.876431 2 C s 24 -1.692402 3 C s - 8 1.679189 1 C py 61 1.663738 7 C px - 34 -1.639994 4 C px 33 1.578580 4 C s - 16 1.499447 2 C px 26 -1.332417 3 C py + 53 2.168701 6 C py 6 2.038612 1 C s + 15 -1.876437 2 C s 24 -1.692406 3 C s + 8 1.679188 1 C py 61 1.663730 7 C px + 34 -1.639995 4 C px 33 1.578587 4 C s + 16 1.499448 2 C px 26 -1.332421 3 C py - Vector 74 Occ=0.000000D+00 E= 5.127713D-01 + Vector 74 Occ=0.000000D+00 E= 5.127715D-01 MO Center= 2.2D-01, 1.8D-01, 1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.535450 6 C px 6 -1.342665 1 C s - 33 -1.311886 4 C s 60 -1.221059 7 C s - 15 1.211990 2 C s 7 -1.202431 1 C px - 24 1.175363 3 C s 35 -1.155323 4 C py - 62 1.060717 7 C py 61 0.918443 7 C px + 52 1.535465 6 C px 6 -1.342654 1 C s + 33 -1.311879 4 C s 60 -1.221063 7 C s + 15 1.211979 2 C s 7 -1.202442 1 C px + 24 1.175356 3 C s 35 -1.155339 4 C py + 62 1.060717 7 C py 61 0.918470 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265289728 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -18013,31 +18022,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02237233 y = -0.01680215 z = 0.08078632 + x = -0.02237249 y = -0.01680185 z = 0.08078702 moments of inertia (a.u.) ------------------ - 2476.047369159810 68.164340553455 54.343349839842 - 68.164340553455 1593.995011414087 -45.819838789477 - 54.343349839842 -45.819838789477 3673.182605980046 + 2476.047383889053 68.165951485750 54.344518879814 + 68.165951485750 1593.993748835629 -45.820148301329 + 54.344518879814 -45.820148301329 3673.182157068433 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.657421 -0.527664 -0.527664 1.712750 - 1 0 1 0 0.245095 -0.414125 -0.414125 1.073344 - 1 0 0 1 -0.764455 -3.305906 -3.305906 5.847357 + 1 1 0 0 0.657424 -0.527656 -0.527656 1.712735 + 1 0 1 0 0.245093 -0.414139 -0.414139 1.073370 + 1 0 0 1 -0.764454 -3.305935 -3.305935 5.847417 - 2 2 0 0 -51.978484 -401.480797 -401.480797 750.983110 - 2 1 1 0 -6.601405 20.870847 20.870847 -48.343098 - 2 1 0 1 -0.002081 15.876609 15.876609 -31.755298 - 2 0 2 0 -44.774310 -660.325370 -660.325370 1275.876430 - 2 0 1 1 -2.978354 -6.879511 -6.879511 10.780669 - 2 0 0 2 -60.302829 -82.428435 -82.428435 104.554041 + 2 2 0 0 -51.978488 -401.480577 -401.480577 750.982666 + 2 1 1 0 -6.601407 20.871267 20.871267 -48.343941 + 2 1 0 1 -0.002077 15.876915 15.876915 -31.755907 + 2 0 2 0 -44.774309 -660.325478 -660.325478 1275.876648 + 2 0 1 1 -2.978355 -6.879589 -6.879589 10.780823 + 2 0 0 2 -60.302824 -82.428335 -82.428335 104.553846 Parallel integral file used 506 records with 0 large values @@ -18058,27 +18067,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32999980 -2.30991256 0.20981895 - 2 C 6.0000 1.98344522 -0.87317612 -0.37610432 - 3 C 6.0000 0.89652735 -2.96743157 0.16692601 - 4 C 6.0000 2.05919987 -2.24619512 -0.13343132 - 5 C 6.0000 0.44659421 3.47805729 -0.27996945 - 6 C 6.0000 -0.43280791 -0.92576693 -0.03850262 - 7 C 6.0000 0.75193456 -0.21843102 -0.32476543 - 8 O 8.0000 -2.81632233 -1.02903926 0.26616258 - 9 O 8.0000 0.46546300 1.84632186 1.54142608 - 10 O 8.0000 -1.90304987 0.98185466 -0.27186984 - 11 C 6.0000 -1.80124156 -0.36525981 0.00944503 - 12 C 6.0000 0.54211078 2.12423986 0.35140272 - 13 O 8.0000 0.76562545 1.15486390 -0.64381202 - 14 H 1.0000 -2.84608323 1.24612461 -0.20316199 - 15 H 1.0000 -1.24335111 -2.84836739 0.43324518 - 16 H 1.0000 2.86704754 -0.29146016 -0.60837579 - 17 H 1.0000 0.94770099 -4.03242419 0.36289577 - 18 H 1.0000 3.01986215 -2.74840011 -0.17419094 - 19 H 1.0000 -0.39094402 3.48737201 -0.98378282 - 20 H 1.0000 0.29832882 4.23298247 0.49209368 - 21 H 1.0000 1.35556797 3.69827647 -0.84836522 + 1 C 6.0000 -0.32999988 -2.30991197 0.20982129 + 2 C 6.0000 1.98344447 -0.87317567 -0.37610715 + 3 C 6.0000 0.89652734 -2.96743096 0.16692688 + 4 C 6.0000 2.05919951 -2.24619445 -0.13343371 + 5 C 6.0000 0.44659815 3.47805892 -0.27996762 + 6 C 6.0000 -0.43280810 -0.92576656 -0.03850109 + 7 C 6.0000 0.75193388 -0.21843070 -0.32476572 + 8 O 8.0000 -2.81632115 -1.02904304 0.26616783 + 9 O 8.0000 0.46545522 1.84632324 1.54142719 + 10 O 8.0000 -1.90305389 0.98185104 -0.27187496 + 11 C 6.0000 -1.80124269 -0.36526171 0.00944633 + 12 C 6.0000 0.54210924 2.12424119 0.35140456 + 13 O 8.0000 0.76562489 1.15486532 -0.64381013 + 14 H 1.0000 -2.84608683 1.24611804 -0.20316969 + 15 H 1.0000 -1.24335047 -2.84836680 0.43324960 + 16 H 1.0000 2.86704641 -0.29145981 -0.60838088 + 17 H 1.0000 0.94770204 -4.03242320 0.36289804 + 18 H 1.0000 3.01986172 -2.74839962 -0.17419557 + 19 H 1.0000 -0.39093838 3.48737608 -0.98378304 + 20 H 1.0000 0.29833382 4.23298445 0.49209534 + 21 H 1.0000 1.35557279 3.69827511 -0.84836325 Atomic Mass ----------- @@ -18088,13 +18097,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.2598701761 + Effective nuclear repulsion energy (a.u.) 778.2597598948 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.5050449310 1.0447484958 5.8856076597 + 1.5048892266 1.0447258787 5.8856887126 NWChem DFT Module @@ -18175,21 +18184,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1303.1 - Time prior to 1st pass: 1303.1 + Time after variat. SCF: 1229.9 + Time prior to 1st pass: 1229.9 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.955D+06 #integrals = 2.208D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -18198,22 +18207,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4954330230 -1.43D+03 2.88D-04 7.13D-04 1321.7 - d= 0,ls=0.0,diis 2 -648.4956319555 -1.99D-04 5.19D-05 1.15D-05 1328.1 - d= 0,ls=0.0,diis 3 -648.4956325450 -5.90D-07 2.99D-05 2.15D-05 1334.6 - d= 0,ls=0.0,diis 4 -648.4956346198 -2.07D-06 8.80D-06 1.57D-06 1341.1 - d= 0,ls=0.0,diis 5 -648.4956347479 -1.28D-07 3.70D-06 3.06D-07 1347.5 + d= 0,ls=0.0,diis 1 -648.4954328153 -1.43D+03 2.88D-04 7.13D-04 1248.7 + d= 0,ls=0.0,diis 2 -648.4956319508 -1.99D-04 5.19D-05 1.15D-05 1254.4 + d= 0,ls=0.0,diis 3 -648.4956325384 -5.88D-07 2.99D-05 2.15D-05 1260.1 + d= 0,ls=0.0,diis 4 -648.4956346185 -2.08D-06 8.80D-06 1.57D-06 1265.8 + d= 0,ls=0.0,diis 5 -648.4956347466 -1.28D-07 3.70D-06 3.07D-07 1271.5 - Total DFT energy = -648.495634747928 - One electron energy = -2427.858201442625 - Coulomb energy = 1087.224354319940 - Exchange-Corr. energy = -86.121657801347 - Nuclear repulsion energy = 778.259870176104 + Total DFT energy = -648.495634746570 + One electron energy = -2427.857980959625 + Coulomb energy = 1087.224244592607 + Exchange-Corr. energy = -86.121658274338 + Nuclear repulsion energy = 778.259759894786 - Numeric. integr. density = 93.999970120407 + Numeric. integr. density = 93.999970122294 - Total iterative time = 44.4s + Total iterative time = 41.6s @@ -18230,34 +18239,34 @@ aspirin MO Center= -1.6D+00, 4.5D-01, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.327642 10 O s 83 0.305339 10 O s - 92 0.214036 11 C s 65 0.203492 8 O s - 69 0.186973 8 O s 114 0.183605 13 O s - 110 0.151317 13 O s + 87 0.327644 10 O s 83 0.305342 10 O s + 92 0.214038 11 C s 65 0.203493 8 O s + 69 0.186974 8 O s 114 0.183600 13 O s + 110 0.151313 13 O s Vector 15 Occ=2.000000D+00 E=-1.113727D+00 MO Center= 3.2D-02, 1.2D+00, 1.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.327082 13 O s 110 0.290749 13 O s - 74 0.219975 9 O s 78 0.214194 9 O s - 101 0.208775 12 C s 87 -0.163728 10 O s - 83 -0.151590 10 O s + 114 0.327083 13 O s 110 0.290750 13 O s + 74 0.219977 9 O s 78 0.214196 9 O s + 101 0.208777 12 C s 87 -0.163724 10 O s + 83 -0.151586 10 O s - Vector 16 Occ=2.000000D+00 E=-1.039810D+00 + Vector 16 Occ=2.000000D+00 E=-1.039811D+00 MO Center= 5.7D-01, 1.5D+00, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.354613 13 O s 74 -0.349165 9 O s - 78 -0.345272 9 O s 110 0.281296 13 O s - 104 -0.217711 12 C pz 73 0.158075 9 O s + 114 -0.354614 13 O s 74 0.349164 9 O s + 78 0.345271 9 O s 110 -0.281297 13 O s + 104 0.217710 12 C pz 73 -0.158075 9 O s Vector 17 Occ=2.000000D+00 E=-1.030273D+00 MO Center= -2.3D+00, -2.1D-01, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377215 8 O s 65 0.351241 8 O s - 87 -0.351565 10 O s 83 -0.296836 10 O s + 69 0.377215 8 O s 65 0.351242 8 O s + 87 -0.351564 10 O s 83 -0.296835 10 O s 94 -0.184204 11 C py 64 -0.160918 8 O s Vector 18 Occ=2.000000D+00 E=-8.820744D-01 @@ -18266,13 +18275,13 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 47 0.201696 6 C s 2 0.179684 1 C s 56 0.172433 7 C s 11 0.169249 2 C s - 20 0.166993 3 C s 29 0.167640 4 C s + 20 0.166992 3 C s 29 0.167640 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919205D-01 + Vector 19 Occ=2.000000D+00 E=-7.919204D-01 MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226817 4 C s 47 -0.222534 6 C s + 29 0.226817 4 C s 47 -0.222535 6 C s 20 0.167005 3 C s 33 0.161894 4 C s Vector 20 Occ=2.000000D+00 E=-7.858802D-01 @@ -18294,7 +18303,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.208785 11 C s 29 0.192638 4 C s - 96 0.172017 11 C s 84 0.168848 10 O px + 96 0.172017 11 C s 84 0.168849 10 O px 85 -0.164676 10 O py Vector 23 Occ=2.000000D+00 E=-6.469934D-01 @@ -18303,29 +18312,29 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 112 0.258434 13 O py 20 -0.174039 3 C s - Vector 24 Occ=2.000000D+00 E=-6.136899D-01 + Vector 24 Occ=2.000000D+00 E=-6.136900D-01 MO Center= 1.1D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218389 7 C px 85 -0.181129 10 O py - 48 -0.170658 6 C px 11 0.152445 2 C s + 57 0.218390 7 C px 85 -0.181129 10 O py + 48 -0.170657 6 C px 11 0.152445 2 C s Vector 25 Occ=2.000000D+00 E=-5.913545D-01 MO Center= 1.2D-01, -2.7D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.194591 13 O py 85 -0.188117 10 O py - 58 -0.184893 7 C py 94 0.175272 11 C py - 48 0.154124 6 C px + 112 -0.194591 13 O py 85 0.188117 10 O py + 58 0.184894 7 C py 94 -0.175272 11 C py + 48 -0.154125 6 C px Vector 26 Occ=2.000000D+00 E=-5.320637D-01 MO Center= 1.4D-01, -1.0D+00, -7.5D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.196049 11 C py 22 0.194574 3 C py - 13 -0.184983 2 C py 85 -0.184587 10 O py - 124 -0.161359 17 H s 6 0.151527 1 C s - 48 0.150247 6 C px + 94 -0.196048 11 C py 22 -0.194574 3 C py + 13 0.184983 2 C py 85 0.184586 10 O py + 124 0.161359 17 H s 6 -0.151527 1 C s + 48 -0.150247 6 C px Vector 27 Occ=2.000000D+00 E=-5.098936D-01 MO Center= 2.7D-01, -7.6D-01, -2.2D-02, r^2= 6.7D+00 @@ -18335,99 +18344,99 @@ aspirin 57 -0.191177 7 C px 111 -0.168804 13 O px 4 -0.164268 1 C py 12 0.158641 2 C px - Vector 28 Occ=2.000000D+00 E=-4.986153D-01 + Vector 28 Occ=2.000000D+00 E=-4.986154D-01 MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.287840 12 C py 41 0.218031 5 C pz - 76 0.210422 9 O py 40 -0.198460 5 C py + 103 0.287840 12 C py 41 0.218032 5 C pz + 76 0.210422 9 O py 40 -0.198459 5 C py 105 0.171848 12 C s 78 -0.167179 9 O s 101 0.167245 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863568D-01 + Vector 29 Occ=2.000000D+00 E=-4.863567D-01 MO Center= 4.4D-01, -2.5D-01, -5.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203536 4 C px 51 0.162550 6 C s + 30 0.203535 4 C px 51 0.162550 6 C s 85 -0.158584 10 O py 97 -0.158801 11 C px - 126 0.158031 18 H s 102 0.151189 12 C px + 126 0.158031 18 H s 102 0.151190 12 C px - Vector 30 Occ=2.000000D+00 E=-4.731530D-01 + Vector 30 Occ=2.000000D+00 E=-4.731529D-01 MO Center= 3.5D-01, 6.7D-01, 2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.279691 9 O s 77 0.245067 9 O pz - 113 -0.221957 13 O pz 51 0.161298 6 C s + 78 0.279692 9 O s 77 0.245068 9 O pz + 113 -0.221957 13 O pz 51 0.161299 6 C s Vector 31 Occ=2.000000D+00 E=-4.709267D-01 MO Center= -9.1D-01, -6.1D-01, 5.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.251853 8 O s 84 0.233923 10 O px - 66 -0.200016 8 O px 87 0.197794 10 O s - 67 -0.186624 8 O py 31 -0.165351 4 C py - 65 0.154401 8 O s 92 -0.152435 11 C s + 69 0.251854 8 O s 84 0.233923 10 O px + 66 -0.200016 8 O px 87 0.197795 10 O s + 67 -0.186625 8 O py 31 -0.165350 4 C py + 65 0.154402 8 O s 92 -0.152435 11 C s 21 0.151256 3 C px Vector 32 Occ=2.000000D+00 E=-4.600558D-01 MO Center= -2.3D-01, 1.0D+00, 4.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.222214 5 C px 102 0.199455 12 C px - 75 0.163426 9 O px 69 0.162468 8 O s - 86 -0.155359 10 O pz 95 -0.151122 11 C pz + 39 0.222213 5 C px 102 0.199455 12 C px + 75 0.163426 9 O px 69 0.162466 8 O s + 86 -0.155360 10 O pz 95 -0.151123 11 C pz Vector 33 Occ=2.000000D+00 E=-4.535582D-01 MO Center= -1.2D+00, 3.9D-02, 1.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.279431 11 C pz 86 0.259539 10 O pz - 68 0.247927 8 O pz 90 0.165066 10 O pz - 99 0.156569 11 C pz + 95 0.279430 11 C pz 86 0.259538 10 O pz + 68 0.247926 8 O pz 90 0.165066 10 O pz + 99 0.156568 11 C pz Vector 34 Occ=2.000000D+00 E=-4.501397D-01 MO Center= 5.7D-01, -8.4D-01, -2.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230225 1 C py 12 0.221913 2 C px - 13 0.190452 2 C py 122 0.190488 16 H s - 49 -0.170100 6 C py 3 0.169010 1 C px + 4 0.230225 1 C py 12 0.221912 2 C px + 13 0.190453 2 C py 122 0.190487 16 H s + 49 -0.170100 6 C py 3 0.169009 1 C px 120 -0.167060 15 H s - Vector 35 Occ=2.000000D+00 E=-4.184650D-01 + Vector 35 Occ=2.000000D+00 E=-4.184651D-01 MO Center= 4.5D-01, 2.7D+00, 2.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.329017 5 C pz 130 0.258809 20 H s 131 0.210627 20 H s 40 0.204688 5 C py - Vector 36 Occ=2.000000D+00 E=-4.088754D-01 + Vector 36 Occ=2.000000D+00 E=-4.088753D-01 MO Center= 4.5D-01, 3.0D-02, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.274211 9 O pz 104 -0.197596 12 C pz - 113 0.193777 13 O pz 22 0.183025 3 C py - 81 0.153284 9 O pz + 77 0.274209 9 O pz 104 -0.197595 12 C pz + 113 0.193777 13 O pz 22 0.183026 3 C py + 81 0.153283 9 O pz Vector 37 Occ=2.000000D+00 E=-4.037380D-01 MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.279474 10 O px 66 0.277046 8 O px - 53 -0.179147 6 C py 85 0.178039 10 O py + 84 0.279473 10 O px 66 0.277046 8 O px + 53 -0.179146 6 C py 85 0.178039 10 O py 87 0.177275 10 O s 97 0.171527 11 C px 70 0.167480 8 O px 93 -0.158288 11 C px - 51 -0.151554 6 C s 88 0.151628 10 O px + 51 -0.151553 6 C s 88 0.151627 10 O px - Vector 38 Occ=2.000000D+00 E=-3.932884D-01 + Vector 38 Occ=2.000000D+00 E=-3.932882D-01 MO Center= 7.4D-01, 4.0D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.247584 13 O px 39 -0.234862 5 C px - 21 -0.221893 3 C px 30 0.202950 4 C px - 3 0.189937 1 C px 115 0.151240 13 O px + 111 0.247584 13 O px 39 -0.234863 5 C px + 21 -0.221893 3 C px 30 0.202949 4 C px + 3 0.189936 1 C px 115 0.151240 13 O px - Vector 39 Occ=2.000000D+00 E=-3.833791D-01 + Vector 39 Occ=2.000000D+00 E=-3.833792D-01 MO Center= 6.3D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -18440,64 +18449,64 @@ aspirin MO Center= 2.6D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.294617 9 O px 102 0.197404 12 C px + 75 0.294616 9 O px 102 0.197404 12 C px 79 0.186670 9 O px 57 -0.182466 7 C px 30 -0.170205 4 C px 3 -0.164518 1 C px 21 0.161801 3 C px 39 -0.155405 5 C px - Vector 41 Occ=2.000000D+00 E=-3.636755D-01 + Vector 41 Occ=2.000000D+00 E=-3.636753D-01 MO Center= 6.5D-01, -6.0D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.274003 13 O pz 117 0.188595 13 O pz 5 -0.186160 1 C pz 32 -0.186738 4 C pz - 112 -0.170912 13 O py 49 -0.157608 6 C py - 77 0.151465 9 O pz + 112 -0.170913 13 O py 49 -0.157608 6 C py + 77 0.151464 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.252500D-01 + Vector 42 Occ=2.000000D+00 E=-3.252501D-01 MO Center= -1.7D+00, 1.5D-01, -5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.433339 10 O pz 68 -0.373806 8 O pz - 90 0.340399 10 O pz 72 -0.263792 8 O pz - 111 0.193278 13 O px + 86 0.433338 10 O pz 68 -0.373806 8 O pz + 90 0.340398 10 O pz 72 -0.263792 8 O pz + 111 0.193277 13 O px - Vector 43 Occ=2.000000D+00 E=-3.131225D-01 + Vector 43 Occ=2.000000D+00 E=-3.131226D-01 MO Center= 3.6D-01, 8.0D-01, 1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.440480 13 O px 75 -0.343325 9 O px 115 0.326102 13 O px 79 -0.243625 9 O px - 86 -0.198692 10 O pz + 86 -0.198691 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885152D-01 + Vector 44 Occ=2.000000D+00 E=-2.885153D-01 MO Center= -1.8D+00, -1.8D-01, 3.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.435782 8 O py 71 0.287550 8 O py - 66 -0.279072 8 O px 76 -0.269273 9 O py - 51 0.250257 6 C s 85 0.206587 10 O py - 98 0.201488 11 C py 89 0.198466 10 O py - 80 -0.173670 9 O py 87 -0.173680 10 O s + 67 0.435779 8 O py 71 0.287548 8 O py + 66 -0.279073 8 O px 76 -0.269276 9 O py + 51 0.250256 6 C s 85 0.206586 10 O py + 98 0.201487 11 C py 89 0.198465 10 O py + 80 -0.173672 9 O py 87 -0.173679 10 O s - Vector 45 Occ=2.000000D+00 E=-2.844588D-01 + Vector 45 Occ=2.000000D+00 E=-2.844589D-01 MO Center= -1.6D-01, 9.7D-01, 7.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.484419 9 O py 80 0.314568 9 O py - 67 0.239453 8 O py 42 -0.202680 5 C s - 114 0.184604 13 O s 71 0.161556 8 O py - 66 -0.156213 8 O px 107 0.152907 12 C py + 76 0.484417 9 O py 80 0.314567 9 O py + 67 0.239455 8 O py 42 -0.202679 5 C s + 114 0.184603 13 O s 71 0.161558 8 O py + 66 -0.156215 8 O px 107 0.152906 12 C py - Vector 46 Occ=2.000000D+00 E=-2.733926D-01 + Vector 46 Occ=2.000000D+00 E=-2.733925D-01 MO Center= 4.0D-01, -1.4D+00, -3.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317976 6 C pz 32 -0.289534 4 C pz - 14 -0.238662 2 C pz 54 0.232758 6 C pz - 5 0.230474 1 C pz 68 -0.220080 8 O pz - 36 -0.205743 4 C pz 18 -0.166797 2 C pz - 72 -0.161449 8 O pz + 50 -0.317976 6 C pz 32 0.289533 4 C pz + 14 0.238662 2 C pz 54 -0.232757 6 C pz + 5 -0.230474 1 C pz 68 0.220079 8 O pz + 36 0.205743 4 C pz 18 0.166797 2 C pz + 72 0.161449 8 O pz Vector 47 Occ=2.000000D+00 E=-2.607608D-01 MO Center= 7.5D-01, -9.2D-01, -3.2D-02, r^2= 4.6D+00 @@ -18506,282 +18515,282 @@ aspirin 23 0.292101 3 C pz 59 -0.287603 7 C pz 113 0.244979 13 O pz 14 -0.220973 2 C pz 27 0.211715 3 C pz 117 0.200087 13 O pz - 5 0.195259 1 C pz 63 -0.173633 7 C pz + 5 0.195258 1 C pz 63 -0.173633 7 C pz 18 -0.168551 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.437115D-02 + Vector 48 Occ=0.000000D+00 E=-6.437111D-02 MO Center= -4.1D-01, -1.1D+00, -1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.331157 11 C pz 36 0.317647 4 C pz + 95 0.331157 11 C pz 36 0.317646 4 C pz 54 0.281660 6 C pz 32 0.274908 4 C pz 68 -0.275334 8 O pz 72 -0.265082 8 O pz 9 -0.250841 1 C pz 99 0.246410 11 C pz 59 -0.230906 7 C pz 63 -0.226447 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.945281D-02 + Vector 49 Occ=0.000000D+00 E=-1.945285D-02 MO Center= 7.9D-01, -6.9D-01, 6.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.381768 2 C pz 9 0.373285 1 C pz - 27 -0.340823 3 C pz 63 -0.307196 7 C pz - 14 0.288722 2 C pz 59 -0.289528 7 C pz - 5 0.282906 1 C pz 102 0.277720 12 C px - 23 -0.255641 3 C pz 106 0.246334 12 C px + 27 -0.340822 3 C pz 63 -0.307195 7 C pz + 14 0.288721 2 C pz 59 -0.289527 7 C pz + 5 0.282906 1 C pz 102 0.277721 12 C px + 23 -0.255640 3 C pz 106 0.246334 12 C px - Vector 50 Occ=0.000000D+00 E=-5.445715D-03 + Vector 50 Occ=0.000000D+00 E=-5.445638D-03 MO Center= 5.7D-01, 1.2D+00, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.488127 12 C px 106 0.409638 12 C px 79 -0.345610 9 O px 75 -0.341499 9 O px - 129 0.321485 19 H s 133 -0.291055 21 H s - 27 0.223843 3 C pz 63 0.224773 7 C pz - 15 0.215854 2 C s 111 -0.202143 13 O px + 129 0.321485 19 H s 133 -0.291054 21 H s + 27 0.223843 3 C pz 63 0.224774 7 C pz + 15 0.215854 2 C s 111 -0.202144 13 O px - Vector 51 Occ=0.000000D+00 E= 3.934469D-02 + Vector 51 Occ=0.000000D+00 E= 3.934467D-02 MO Center= -2.6D-01, -1.2D+00, -2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.449827 4 C pz 95 -0.445051 11 C pz + 36 0.449827 4 C pz 95 -0.445050 11 C pz 99 -0.429411 11 C pz 27 -0.328127 3 C pz - 54 0.319097 6 C pz 18 -0.309778 2 C pz - 32 0.289282 4 C pz 72 0.274952 8 O pz + 54 0.319098 6 C pz 18 -0.309779 2 C pz + 32 0.289281 4 C pz 72 0.274951 8 O pz 50 0.259213 6 C pz 68 0.253003 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.929500D-02 + Vector 52 Occ=0.000000D+00 E= 5.929548D-02 MO Center= -2.5D+00, 1.1D+00, -2.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327378 14 H s 87 -0.826415 10 O s - 96 0.507151 11 C s 52 0.440115 6 C px - 88 0.441091 10 O px 60 -0.375739 7 C s + 119 1.327378 14 H s 87 -0.826417 10 O s + 96 0.507153 11 C s 52 0.440115 6 C px + 88 0.441091 10 O px 60 -0.375741 7 C s 42 -0.361013 5 C s 129 0.354046 19 H s - 51 -0.275179 6 C s 84 0.274974 10 O px + 51 -0.275178 6 C s 84 0.274974 10 O px - Vector 53 Occ=0.000000D+00 E= 8.472618D-02 + Vector 53 Occ=0.000000D+00 E= 8.472613D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.964151 18 H s 123 0.822976 16 H s - 33 -0.801455 4 C s 125 0.735222 17 H s - 24 -0.664352 3 C s 42 0.557266 5 C s - 121 0.497984 15 H s 15 -0.479057 2 C s - 114 0.460562 13 O s 6 -0.438524 1 C s + 127 0.964148 18 H s 123 0.822975 16 H s + 33 -0.801453 4 C s 125 0.735217 17 H s + 24 -0.664349 3 C s 42 0.557272 5 C s + 121 0.497981 15 H s 15 -0.479056 2 C s + 114 0.460565 13 O s 6 -0.438523 1 C s - Vector 54 Occ=0.000000D+00 E= 1.108513D-01 + Vector 54 Occ=0.000000D+00 E= 1.108512D-01 MO Center= 6.1D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.115650 5 C s 133 -1.130634 21 H s - 131 -0.976501 20 H s 129 -0.817666 19 H s - 105 -0.642088 12 C s 114 0.454248 13 O s - 125 -0.410435 17 H s 123 -0.402886 16 H s - 119 0.353848 14 H s 127 -0.326358 18 H s + 42 2.115647 5 C s 133 -1.130631 21 H s + 131 -0.976499 20 H s 129 -0.817666 19 H s + 105 -0.642089 12 C s 114 0.454249 13 O s + 125 -0.410438 17 H s 123 -0.402890 16 H s + 119 0.353849 14 H s 127 -0.326363 18 H s - Vector 55 Occ=0.000000D+00 E= 1.280921D-01 + Vector 55 Occ=0.000000D+00 E= 1.280920D-01 MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.020013 17 H s 133 -0.801996 21 H s - 129 -0.753867 19 H s 24 -0.706687 3 C s - 45 -0.706451 5 C pz 114 -0.581803 13 O s - 131 0.540288 20 H s 42 0.505556 5 C s - 26 0.492344 3 C py 127 0.468252 18 H s + 125 1.020012 17 H s 133 -0.801999 21 H s + 129 -0.753868 19 H s 24 -0.706685 3 C s + 45 -0.706449 5 C pz 114 -0.581802 13 O s + 131 0.540279 20 H s 42 0.505564 5 C s + 26 0.492343 3 C py 127 0.468257 18 H s Vector 56 Occ=0.000000D+00 E= 1.408242D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.270873 16 H s 24 1.010814 3 C s - 121 -0.959351 15 H s 15 -0.918381 2 C s - 125 -0.850885 17 H s 33 -0.656101 4 C s - 127 0.628758 18 H s 6 0.596267 1 C s - 7 -0.591151 1 C px 129 -0.518652 19 H s + 123 1.270873 16 H s 24 1.010818 3 C s + 121 -0.959350 15 H s 15 -0.918382 2 C s + 125 -0.850889 17 H s 33 -0.656099 4 C s + 127 0.628753 18 H s 6 0.596266 1 C s + 7 -0.591151 1 C px 129 -0.518651 19 H s - Vector 57 Occ=0.000000D+00 E= 1.508809D-01 + Vector 57 Occ=0.000000D+00 E= 1.508810D-01 MO Center= 4.5D-01, -5.9D-01, -1.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.761002 12 C s 131 -0.684998 20 H s - 54 0.512493 6 C pz 44 0.494042 5 C py - 33 0.481507 4 C s 9 -0.470037 1 C pz - 127 -0.468644 18 H s 27 0.417448 3 C pz - 36 -0.390929 4 C pz 18 0.365296 2 C pz + 105 0.761004 12 C s 131 -0.685022 20 H s + 54 0.512491 6 C pz 44 0.494052 5 C py + 33 0.481506 4 C s 9 -0.470035 1 C pz + 127 -0.468640 18 H s 27 0.417445 3 C pz + 36 -0.390927 4 C pz 18 0.365294 2 C pz Vector 58 Occ=0.000000D+00 E= 1.594553D-01 MO Center= 6.7D-01, 1.2D+00, 5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.311910 20 H s 6 -0.802740 1 C s - 127 -0.794193 18 H s 133 -0.771353 21 H s - 121 0.715315 15 H s 96 0.642964 11 C s - 45 -0.611882 5 C pz 44 -0.598271 5 C py - 15 -0.587310 2 C s 33 0.561836 4 C s + 131 1.311902 20 H s 6 -0.802745 1 C s + 127 -0.794200 18 H s 133 -0.771355 21 H s + 121 0.715315 15 H s 96 0.642967 11 C s + 45 -0.611880 5 C pz 44 -0.598265 5 C py + 15 -0.587312 2 C s 33 0.561844 4 C s Vector 59 Occ=0.000000D+00 E= 1.672593D-01 MO Center= 1.6D+00, 1.2D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.357454 18 H s 123 -1.038038 16 H s - 129 1.036606 19 H s 16 0.913694 2 C px - 34 -0.892638 4 C px 43 0.848464 5 C px - 33 -0.827628 4 C s 133 -0.769618 21 H s - 6 0.759618 1 C s 125 -0.713659 17 H s + 127 1.357446 18 H s 123 -1.038028 16 H s + 129 1.036617 19 H s 16 0.913687 2 C px + 34 -0.892632 4 C px 43 0.848472 5 C px + 33 -0.827622 4 C s 133 -0.769626 21 H s + 6 0.759612 1 C s 125 -0.713656 17 H s Vector 60 Occ=0.000000D+00 E= 1.728075D-01 MO Center= 8.5D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.167614 19 H s 133 -1.007794 21 H s - 123 0.923406 16 H s 43 0.918261 5 C px - 127 -0.703308 18 H s 16 -0.694644 2 C px - 125 0.623970 17 H s 131 -0.574637 20 H s - 62 0.568159 7 C py 105 0.563574 12 C s + 129 1.167604 19 H s 133 -1.007784 21 H s + 123 0.923414 16 H s 43 0.918252 5 C px + 127 -0.703315 18 H s 16 -0.694649 2 C px + 125 0.623973 17 H s 131 -0.574646 20 H s + 62 0.568163 7 C py 105 0.563576 12 C s - Vector 61 Occ=0.000000D+00 E= 1.837278D-01 + Vector 61 Occ=0.000000D+00 E= 1.837279D-01 MO Center= 2.1D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.421747 15 H s 125 -1.119465 17 H s - 15 -1.055828 2 C s 60 0.999288 7 C s - 105 0.992166 12 C s 24 0.907044 3 C s - 8 0.780100 1 C py 26 -0.768876 3 C py - 7 0.687621 1 C px 35 0.673782 4 C py + 121 1.421746 15 H s 125 -1.119466 17 H s + 15 -1.055827 2 C s 60 0.999288 7 C s + 105 0.992165 12 C s 24 0.907043 3 C s + 8 0.780098 1 C py 26 -0.768877 3 C py + 7 0.687622 1 C px 35 0.673782 4 C py Vector 62 Occ=0.000000D+00 E= 2.146814D-01 MO Center= -9.9D-01, -8.8D-02, -6.1D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.030790 11 C s 6 1.215444 1 C s - 105 1.056413 12 C s 52 0.871160 6 C px - 33 -0.798826 4 C s 121 -0.788624 15 H s - 51 -0.614919 6 C s 89 0.591659 10 O py - 87 -0.547346 10 O s 25 0.505786 3 C px + 96 2.030784 11 C s 6 1.215445 1 C s + 105 1.056428 12 C s 52 0.871162 6 C px + 33 -0.798826 4 C s 121 -0.788636 15 H s + 51 -0.614915 6 C s 89 0.591655 10 O py + 87 -0.547342 10 O s 25 0.505785 3 C px Vector 63 Occ=0.000000D+00 E= 2.281802D-01 MO Center= 8.4D-02, 1.4D+00, -1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.001604 12 C s 42 -1.307918 5 C s - 44 1.019867 5 C py 96 -0.949619 11 C s - 24 -0.847394 3 C s 45 -0.722874 5 C pz - 107 0.706583 12 C py 60 -0.574402 7 C s - 15 0.556302 2 C s 51 0.534024 6 C s + 105 2.001598 12 C s 42 -1.307909 5 C s + 44 1.019861 5 C py 96 -0.949641 11 C s + 24 -0.847392 3 C s 45 -0.722870 5 C pz + 107 0.706577 12 C py 60 -0.574409 7 C s + 15 0.556298 2 C s 51 0.534034 6 C s - Vector 64 Occ=0.000000D+00 E= 2.403579D-01 + Vector 64 Occ=0.000000D+00 E= 2.403580D-01 MO Center= 1.2D-01, -7.7D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.165369 7 C s 33 -1.039277 4 C s - 51 -0.997732 6 C s 16 0.986850 2 C px - 26 0.950234 3 C py 125 0.838179 17 H s - 62 -0.723636 7 C py 17 -0.676400 2 C py - 98 -0.675459 11 C py 69 -0.610399 8 O s + 60 2.165369 7 C s 33 -1.039273 4 C s + 51 -0.997728 6 C s 16 0.986851 2 C px + 26 0.950231 3 C py 125 0.838178 17 H s + 62 -0.723639 7 C py 17 -0.676398 2 C py + 98 -0.675459 11 C py 69 -0.610392 8 O s Vector 65 Occ=0.000000D+00 E= 2.689232D-01 MO Center= 4.2D-01, 1.2D+00, 7.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.562811 12 C py 42 -1.439857 5 C s - 44 1.013529 5 C py 6 0.743542 1 C s - 53 0.738147 6 C py 78 0.698507 9 O s - 24 0.680017 3 C s 8 0.671123 1 C py - 45 -0.631313 5 C pz 123 0.599596 16 H s + 107 -1.562815 12 C py 42 1.439861 5 C s + 44 -1.013532 5 C py 6 -0.743537 1 C s + 53 -0.738145 6 C py 78 -0.698507 9 O s + 24 -0.680008 3 C s 8 -0.671122 1 C py + 45 0.631317 5 C pz 123 -0.599595 16 H s Vector 66 Occ=0.000000D+00 E= 2.805697D-01 MO Center= 1.9D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.985789 4 C s 6 -1.474189 1 C s - 25 -1.402148 3 C px 96 1.119245 11 C s - 17 1.008416 2 C py 34 -0.981554 4 C px - 69 -0.885540 8 O s 97 -0.861197 11 C px - 51 0.795648 6 C s 7 -0.618266 1 C px + 33 1.985791 4 C s 6 -1.474192 1 C s + 25 -1.402149 3 C px 96 1.119244 11 C s + 17 1.008416 2 C py 34 -0.981559 4 C px + 69 -0.885542 8 O s 97 -0.861198 11 C px + 51 0.795646 6 C s 7 -0.618262 1 C px - Vector 67 Occ=0.000000D+00 E= 3.124462D-01 + Vector 67 Occ=0.000000D+00 E= 3.124461D-01 MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.279226 3 C s 108 1.536617 12 C pz - 78 -1.343742 9 O s 7 -1.255527 1 C px - 53 1.120549 6 C py 8 1.095453 1 C py - 26 1.000014 3 C py 34 0.905335 4 C px - 35 0.871184 4 C py 60 -0.840830 7 C s + 24 2.279241 3 C s 108 1.536606 12 C pz + 78 -1.343734 9 O s 7 -1.255538 1 C px + 53 1.120537 6 C py 8 1.095439 1 C py + 26 1.000023 3 C py 34 0.905335 4 C px + 35 0.871203 4 C py 60 -0.840820 7 C s - Vector 68 Occ=0.000000D+00 E= 3.161181D-01 + Vector 68 Occ=0.000000D+00 E= 3.161182D-01 MO Center= 7.4D-01, -1.2D+00, -2.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.502610 2 C s 35 -1.554534 4 C py - 6 1.207076 1 C s 24 -1.177558 3 C s - 97 -1.137624 11 C px 16 -0.991465 2 C px - 61 -0.992248 7 C px 52 -0.950776 6 C px - 51 -0.901871 6 C s 69 -0.882931 8 O s + 15 2.502599 2 C s 35 -1.554526 4 C py + 6 1.207069 1 C s 24 -1.177532 3 C s + 97 -1.137627 11 C px 16 -0.991460 2 C px + 61 -0.992242 7 C px 52 -0.950778 6 C px + 51 -0.901871 6 C s 69 -0.882932 8 O s Vector 69 Occ=0.000000D+00 E= 3.372189D-01 MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.198701 7 C s 108 1.903824 12 C pz - 8 -1.525801 1 C py 51 1.515595 6 C s - 53 -1.520725 6 C py 78 -1.294397 9 O s - 6 -1.111541 1 C s 24 -1.007115 3 C s - 116 0.892680 13 O py 17 -0.882875 2 C py + 60 2.198701 7 C s 108 1.903822 12 C pz + 8 -1.525801 1 C py 51 1.515598 6 C s + 53 -1.520726 6 C py 78 -1.294396 9 O s + 6 -1.111546 1 C s 24 -1.007110 3 C s + 116 0.892679 13 O py 17 -0.882874 2 C py Vector 70 Occ=0.000000D+00 E= 3.591346D-01 MO Center= -3.4D-01, -7.0D-01, -9.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.914719 6 C s 97 -1.986523 11 C px - 33 -1.678022 4 C s 52 -1.485535 6 C px - 17 -1.456702 2 C py 96 -1.416353 11 C s - 61 1.132204 7 C px 53 0.836025 6 C py - 35 -0.680057 4 C py 60 0.662541 7 C s + 51 2.914726 6 C s 97 -1.986524 11 C px + 33 -1.678020 4 C s 52 -1.485534 6 C px + 17 -1.456702 2 C py 96 -1.416352 11 C s + 61 1.132206 7 C px 53 0.836019 6 C py + 35 -0.680055 4 C py 60 0.662543 7 C s - Vector 71 Occ=0.000000D+00 E= 3.939329D-01 + Vector 71 Occ=0.000000D+00 E= 3.939330D-01 MO Center= 1.6D-01, -1.1D+00, -4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.264856 1 C s 60 -2.177500 7 C s - 25 1.987269 3 C px 51 1.994110 6 C s - 98 -1.360047 11 C py 69 -1.294807 8 O s - 35 1.284200 4 C py 52 1.256763 6 C px - 61 1.182805 7 C px 15 -1.073089 2 C s + 6 2.264854 1 C s 60 -2.177500 7 C s + 25 1.987268 3 C px 51 1.994104 6 C s + 98 -1.360052 11 C py 69 -1.294807 8 O s + 35 1.284200 4 C py 52 1.256767 6 C px + 61 1.182803 7 C px 15 -1.073089 2 C s - Vector 72 Occ=0.000000D+00 E= 4.915798D-01 + Vector 72 Occ=0.000000D+00 E= 4.915799D-01 MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.461034 1 C s 53 2.349421 6 C py - 15 -2.303451 2 C s 24 -2.020423 3 C s - 33 1.999020 4 C s 8 1.751480 1 C py - 16 1.700794 2 C px 34 -1.679685 4 C px - 62 -1.652849 7 C py 26 -1.498120 3 C py + 6 2.461047 1 C s 53 2.349437 6 C py + 15 -2.303464 2 C s 24 -2.020431 3 C s + 33 1.999027 4 C s 8 1.751492 1 C py + 16 1.700805 2 C px 34 -1.679693 4 C px + 62 -1.652857 7 C py 26 -1.498127 3 C py - Vector 73 Occ=0.000000D+00 E= 4.994996D-01 + Vector 73 Occ=0.000000D+00 E= 4.994994D-01 MO Center= 3.7D-01, -5.3D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.168765 6 C py 6 2.053658 1 C s - 15 -1.894780 2 C s 24 -1.706992 3 C s - 8 1.678848 1 C py 34 -1.646970 4 C px - 61 1.653281 7 C px 33 1.597396 4 C s - 16 1.507166 2 C px 26 -1.342562 3 C py + 53 2.168744 6 C py 6 2.053637 1 C s + 15 -1.894759 2 C s 24 -1.706971 3 C s + 8 1.678831 1 C py 34 -1.646951 4 C px + 61 1.653266 7 C px 33 1.597375 4 C s + 16 1.507149 2 C px 26 -1.342547 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125166D-01 + Vector 74 Occ=0.000000D+00 E= 5.125163D-01 MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.520125 6 C px 6 -1.304442 1 C s - 33 -1.283784 4 C s 60 -1.203088 7 C s - 7 -1.184682 1 C px 15 1.178478 2 C s - 24 1.147133 3 C s 35 -1.144891 4 C py - 62 1.041889 7 C py 61 0.930751 7 C px + 52 1.520110 6 C px 6 -1.304438 1 C s + 33 -1.283779 4 C s 60 -1.203078 7 C s + 7 -1.184670 1 C px 15 1.178476 2 C s + 24 1.147127 3 C s 35 -1.144881 4 C py + 62 1.041883 7 C py 61 0.930740 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265289728 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -18794,31 +18803,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02483503 y = -0.01712900 z = 0.08126216 + x = -0.02483688 y = -0.01712926 z = 0.08126314 moments of inertia (a.u.) ------------------ - 2475.088275220921 70.175069640024 57.061248415350 - 70.175069640024 1594.625242501425 -44.648759037766 - 57.061248415350 -44.648759037766 3671.121156870051 + 2475.089715529111 70.174008413930 57.062577151448 + 70.174008413930 1594.625956202251 -44.648815900351 + 57.062577151448 -44.648815900351 3671.122130047183 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.664125 -0.420460 -0.420460 1.505045 - 1 0 1 0 0.248448 -0.398150 -0.398150 1.044748 - 1 0 0 1 -0.770340 -3.327974 -3.327974 5.885608 + 1 1 0 0 0.664128 -0.420381 -0.420381 1.504889 + 1 0 1 0 0.248448 -0.398139 -0.398139 1.044726 + 1 0 0 1 -0.770344 -3.328016 -3.328016 5.885689 - 2 2 0 0 -51.948869 -401.431401 -401.431401 750.913933 - 2 1 1 0 -6.572147 21.355844 21.355844 -49.283834 - 2 1 0 1 0.089446 16.620164 16.620164 -33.150882 - 2 0 2 0 -44.760463 -659.862743 -659.862743 1274.965023 - 2 0 1 1 -2.956885 -6.579687 -6.579687 10.202489 - 2 0 0 2 -60.300944 -82.668578 -82.668578 105.036213 + 2 2 0 0 -51.948838 -401.431441 -401.431441 750.914044 + 2 1 1 0 -6.572119 21.355530 21.355530 -49.283179 + 2 1 0 1 0.089490 16.620536 16.620536 -33.151583 + 2 0 2 0 -44.760483 -659.862970 -659.862970 1274.965457 + 2 0 1 1 -2.956881 -6.579694 -6.579694 10.202507 + 2 0 0 2 -60.300940 -82.668745 -82.668745 105.036549 Parallel integral file used 506 records with 0 large values @@ -18842,39 +18851,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.623609 -4.365102 0.396500 0.000118 0.000188 -0.000071 - 2 C 3.748168 -1.650064 -0.710734 -0.000053 0.000486 -0.000126 - 3 C 1.694191 -5.607633 0.315444 -0.000154 -0.000225 0.000066 - 4 C 3.891324 -4.244693 -0.252149 0.000085 -0.000108 0.000039 - 5 C 0.843941 6.572575 -0.529066 -0.000016 0.000131 0.000184 - 6 C -0.817888 -1.749446 -0.072759 0.000460 0.000532 0.000139 - 7 C 1.420950 -0.412775 -0.613718 -0.000042 -0.000763 -0.000124 - 8 O -5.322077 -1.944602 0.502974 -0.000109 -0.000104 -0.000114 - 9 O 0.879598 3.489042 2.912873 0.000159 -0.000004 -0.000536 - 10 O -3.596243 1.855436 -0.513760 -0.000075 0.000011 0.000175 - 11 C -3.403853 -0.690241 0.017849 -0.000366 0.000082 -0.000071 - 12 C 1.024441 4.014231 0.664055 -0.000028 0.000225 0.000593 - 13 O 1.446822 2.182376 -1.216628 -0.000148 0.000101 -0.000011 - 14 H -5.378317 2.354834 -0.383920 0.000111 -0.000027 -0.000081 - 15 H -2.349593 -5.382634 0.818715 0.000052 -0.000193 0.000066 - 16 H 5.417934 -0.550780 -1.149664 -0.000023 -0.000096 -0.000029 - 17 H 1.790895 -7.620177 0.685774 0.000059 0.000074 0.000037 - 18 H 5.706712 -5.193723 -0.329173 -0.000075 -0.000110 0.000008 - 19 H -0.738777 6.590178 -1.859080 0.000222 -0.000125 -0.000176 - 20 H 0.563760 7.999177 0.929922 -0.000082 -0.000043 0.000053 - 21 H 2.561652 6.988729 -1.603178 -0.000094 -0.000033 -0.000020 + 1 C -0.623609 -4.365101 0.396505 0.000118 0.000189 -0.000071 + 2 C 3.748167 -1.650063 -0.710739 -0.000053 0.000485 -0.000126 + 3 C 1.694191 -5.607631 0.315446 -0.000154 -0.000226 0.000066 + 4 C 3.891323 -4.244692 -0.252153 0.000085 -0.000108 0.000039 + 5 C 0.843948 6.572578 -0.529062 -0.000016 0.000131 0.000184 + 6 C -0.817889 -1.749445 -0.072757 0.000460 0.000532 0.000139 + 7 C 1.420949 -0.412774 -0.613718 -0.000042 -0.000764 -0.000124 + 8 O -5.322075 -1.944609 0.502984 -0.000109 -0.000104 -0.000114 + 9 O 0.879583 3.489045 2.912875 0.000159 -0.000004 -0.000537 + 10 O -3.596250 1.855429 -0.513769 -0.000076 0.000011 0.000175 + 11 C -3.403855 -0.690245 0.017851 -0.000366 0.000082 -0.000071 + 12 C 1.024438 4.014234 0.664058 -0.000028 0.000225 0.000593 + 13 O 1.446821 2.182379 -1.216625 -0.000148 0.000102 -0.000011 + 14 H -5.378324 2.354822 -0.383935 0.000112 -0.000027 -0.000081 + 15 H -2.349592 -5.382633 0.818723 0.000052 -0.000193 0.000066 + 16 H 5.417932 -0.550779 -1.149673 -0.000023 -0.000096 -0.000029 + 17 H 1.790897 -7.620175 0.685778 0.000059 0.000074 0.000037 + 18 H 5.706711 -5.193722 -0.329182 -0.000075 -0.000110 0.000008 + 19 H -0.738766 6.590185 -1.859080 0.000223 -0.000125 -0.000176 + 20 H 0.563769 7.999181 0.929925 -0.000082 -0.000043 0.000053 + 21 H 2.561661 6.988727 -1.603174 -0.000094 -0.000033 -0.000020 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.53 | + | CPU | 0.07 | 15.75 | ---------------------------------------- - | WALL | 0.07 | 17.53 | + | WALL | 0.07 | 15.78 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -648.49563475 -1.1D-05 0.00053 0.00010 0.01408 0.04767 1397.8 +@ 11 -648.49563475 -1.1D-05 0.00053 0.00010 0.01409 0.04767 1400.5 ok @@ -18895,90 +18904,90 @@ rate(mb/s): 0.00e+00 0.00e+00 7 Stretch 3 4 1.40079 -0.00006 8 Stretch 3 17 1.08408 -0.00006 9 Stretch 4 18 1.08478 -0.00002 - 10 Stretch 5 12 1.49686 -0.00008 + 10 Stretch 5 12 1.49685 -0.00008 11 Stretch 5 19 1.09403 -0.00006 12 Stretch 5 20 1.08994 0.00002 13 Stretch 5 21 1.09444 -0.00007 14 Stretch 6 7 1.40921 -0.00016 15 Stretch 6 11 1.47955 0.00039 - 16 Stretch 7 13 1.40993 0.00023 + 16 Stretch 7 13 1.40994 0.00023 17 Stretch 8 11 1.23972 0.00012 18 Stretch 9 12 1.22445 -0.00053 19 Stretch 10 11 1.37993 -0.00004 20 Stretch 10 14 0.98177 -0.00012 21 Stretch 12 13 1.40716 0.00014 22 Bend 1 3 4 119.64573 -0.00004 - 23 Bend 1 3 17 119.99658 0.00005 - 24 Bend 1 6 7 117.85332 -0.00006 - 25 Bend 1 6 11 115.69751 -0.00008 - 26 Bend 2 4 3 119.90140 -0.00003 + 23 Bend 1 3 17 119.99661 0.00005 + 24 Bend 1 6 7 117.85333 -0.00006 + 25 Bend 1 6 11 115.69742 -0.00008 + 26 Bend 2 4 3 119.90141 -0.00003 27 Bend 2 4 18 119.78413 0.00009 - 28 Bend 2 7 6 120.91866 0.00010 - 29 Bend 2 7 13 116.10625 -0.00004 - 30 Bend 3 1 6 121.49314 0.00008 - 31 Bend 3 1 15 120.94625 -0.00014 + 28 Bend 2 7 6 120.91867 0.00010 + 29 Bend 2 7 13 116.10623 -0.00004 + 30 Bend 3 1 6 121.49313 0.00008 + 31 Bend 3 1 15 120.94624 -0.00014 32 Bend 3 4 18 120.31390 -0.00005 - 33 Bend 4 2 7 120.18256 -0.00004 - 34 Bend 4 2 16 121.40744 -0.00001 - 35 Bend 4 3 17 120.35750 -0.00001 - 36 Bend 5 12 9 127.67860 0.00008 - 37 Bend 5 12 13 109.56505 0.00002 - 38 Bend 6 1 15 117.56031 0.00007 - 39 Bend 6 7 13 122.88964 -0.00006 - 40 Bend 6 11 8 124.13728 0.00001 + 33 Bend 4 2 7 120.18255 -0.00004 + 34 Bend 4 2 16 121.40745 -0.00001 + 35 Bend 4 3 17 120.35747 -0.00001 + 36 Bend 5 12 9 127.67859 0.00008 + 37 Bend 5 12 13 109.56503 0.00002 + 38 Bend 6 1 15 117.56034 0.00007 + 39 Bend 6 7 13 122.88965 -0.00006 + 40 Bend 6 11 8 124.13722 0.00001 41 Bend 6 11 10 115.55995 -0.00003 - 42 Bend 7 2 16 118.40994 0.00006 - 43 Bend 7 6 11 126.44157 0.00014 - 44 Bend 7 13 12 120.62410 -0.00006 - 45 Bend 8 11 10 120.29815 0.00002 - 46 Bend 9 12 13 122.74836 -0.00010 - 47 Bend 11 10 14 108.62512 0.00002 + 42 Bend 7 2 16 118.40995 0.00006 + 43 Bend 7 6 11 126.44164 0.00014 + 44 Bend 7 13 12 120.62419 -0.00005 + 45 Bend 8 11 10 120.29822 0.00002 + 46 Bend 9 12 13 122.74840 -0.00010 + 47 Bend 11 10 14 108.62508 0.00002 48 Bend 12 5 19 109.14154 -0.00004 49 Bend 12 5 20 109.65401 -0.00002 - 50 Bend 12 5 21 110.36812 0.00000 - 51 Bend 19 5 20 110.22217 0.00007 - 52 Bend 19 5 21 107.45747 -0.00006 - 53 Bend 20 5 21 109.96774 0.00004 - 54 Torsion 1 3 4 2 0.55422 0.00002 - 55 Torsion 1 3 4 18 -179.72058 0.00002 - 56 Torsion 1 6 7 2 0.76719 0.00002 - 57 Torsion 1 6 7 13 177.27361 0.00004 - 58 Torsion 1 6 11 8 1.00920 -0.00006 - 59 Torsion 1 6 11 10 -178.20868 -0.00003 - 60 Torsion 2 4 3 17 -179.60353 0.00001 - 61 Torsion 2 7 6 11 -178.18210 0.00006 - 62 Torsion 2 7 13 12 -110.07062 0.00003 - 63 Torsion 3 1 6 7 -0.43123 0.00001 - 64 Torsion 3 1 6 11 178.63075 -0.00003 - 65 Torsion 3 4 2 7 -0.22214 0.00001 - 66 Torsion 3 4 2 16 179.86743 -0.00000 - 67 Torsion 4 2 7 6 -0.45169 -0.00003 - 68 Torsion 4 2 7 13 -177.18502 -0.00005 - 69 Torsion 4 3 1 6 -0.22200 -0.00003 - 70 Torsion 4 3 1 15 179.57463 -0.00001 - 71 Torsion 5 12 13 7 -173.22275 0.00002 - 72 Torsion 6 1 3 17 179.93517 -0.00002 - 73 Torsion 6 7 2 16 179.46141 -0.00002 - 74 Torsion 6 7 13 12 73.26685 -0.00000 - 75 Torsion 6 11 10 14 -179.45989 -0.00005 - 76 Torsion 7 2 4 18 -179.94880 0.00001 - 77 Torsion 7 6 1 15 179.76552 -0.00001 - 78 Torsion 7 6 11 8 179.97826 -0.00010 - 79 Torsion 7 6 11 10 0.76038 -0.00007 - 80 Torsion 7 13 12 9 7.73299 -0.00002 - 81 Torsion 8 11 10 14 1.28987 -0.00002 - 82 Torsion 9 12 5 19 -120.44102 -0.00009 - 83 Torsion 9 12 5 20 0.38876 -0.00004 - 84 Torsion 9 12 5 21 121.68055 0.00001 - 85 Torsion 11 6 1 15 -1.17250 -0.00004 - 86 Torsion 11 6 7 13 -1.67569 0.00008 - 87 Torsion 13 7 2 16 2.72807 -0.00004 - 88 Torsion 13 12 5 19 60.57463 -0.00012 - 89 Torsion 13 12 5 20 -178.59560 -0.00007 - 90 Torsion 13 12 5 21 -57.30381 -0.00002 - 91 Torsion 15 1 3 17 -0.26820 -0.00001 - 92 Torsion 16 2 4 18 0.14077 -0.00000 - 93 Torsion 17 3 4 18 0.12167 0.00001 + 50 Bend 12 5 21 110.36815 0.00000 + 51 Bend 19 5 20 110.22220 0.00007 + 52 Bend 19 5 21 107.45735 -0.00006 + 53 Bend 20 5 21 109.96780 0.00004 + 54 Torsion 1 3 4 2 0.55428 0.00002 + 55 Torsion 1 3 4 18 -179.72052 0.00002 + 56 Torsion 1 6 7 2 0.76727 0.00002 + 57 Torsion 1 6 7 13 177.27377 0.00004 + 58 Torsion 1 6 11 8 1.00941 -0.00006 + 59 Torsion 1 6 11 10 -178.20840 -0.00003 + 60 Torsion 2 4 3 17 -179.60345 0.00001 + 61 Torsion 2 7 6 11 -178.18194 0.00006 + 62 Torsion 2 7 13 12 -110.07074 0.00003 + 63 Torsion 3 1 6 7 -0.43126 0.00001 + 64 Torsion 3 1 6 11 178.63064 -0.00003 + 65 Torsion 3 4 2 7 -0.22215 0.00001 + 66 Torsion 3 4 2 16 179.86742 -0.00000 + 67 Torsion 4 2 7 6 -0.45174 -0.00003 + 68 Torsion 4 2 7 13 -177.18516 -0.00005 + 69 Torsion 4 3 1 6 -0.22204 -0.00003 + 70 Torsion 4 3 1 15 179.57460 -0.00001 + 71 Torsion 5 12 13 7 -173.22293 0.00002 + 72 Torsion 6 1 3 17 179.93512 -0.00002 + 73 Torsion 6 7 2 16 179.46135 -0.00002 + 74 Torsion 6 7 13 12 73.26664 -0.00000 + 75 Torsion 6 11 10 14 -179.46008 -0.00005 + 76 Torsion 7 2 4 18 -179.94881 0.00001 + 77 Torsion 7 6 1 15 179.76547 -0.00001 + 78 Torsion 7 6 11 8 179.97838 -0.00010 + 79 Torsion 7 6 11 10 0.76057 -0.00007 + 80 Torsion 7 13 12 9 7.73272 -0.00002 + 81 Torsion 8 11 10 14 1.28975 -0.00002 + 82 Torsion 9 12 5 19 -120.44087 -0.00009 + 83 Torsion 9 12 5 20 0.38895 -0.00004 + 84 Torsion 9 12 5 21 121.68083 0.00001 + 85 Torsion 11 6 1 15 -1.17263 -0.00004 + 86 Torsion 11 6 7 13 -1.67543 0.00008 + 87 Torsion 13 7 2 16 2.72793 -0.00004 + 88 Torsion 13 12 5 19 60.57468 -0.00012 + 89 Torsion 13 12 5 20 -178.59550 -0.00007 + 90 Torsion 13 12 5 21 -57.30362 -0.00002 + 91 Torsion 15 1 3 17 -0.26823 -0.00001 + 92 Torsion 16 2 4 18 0.14075 -0.00000 + 93 Torsion 17 3 4 18 0.12175 0.00001 NWChem DFT Module @@ -19059,21 +19068,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1379.5 - Time prior to 1st pass: 1379.5 + Time after variat. SCF: 1302.7 + Time prior to 1st pass: 1302.7 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.956D+06 #integrals = 2.208D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66287 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -19082,21 +19091,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956120834 -1.43D+03 1.05D-04 9.94D-05 1398.1 - d= 0,ls=0.0,diis 2 -648.4956390146 -2.69D-05 2.37D-05 2.54D-06 1404.6 - d= 0,ls=0.0,diis 3 -648.4956387084 3.06D-07 1.45D-05 7.61D-06 1411.0 - d= 0,ls=0.0,diis 4 -648.4956394372 -7.29D-07 3.90D-06 2.55D-07 1417.6 + d= 0,ls=0.0,diis 1 -648.4956121438 -1.43D+03 1.05D-04 9.91D-05 1321.3 + d= 0,ls=0.0,diis 2 -648.4956390141 -2.69D-05 2.37D-05 2.54D-06 1327.0 + d= 0,ls=0.0,diis 3 -648.4956387074 3.07D-07 1.45D-05 7.61D-06 1332.7 + d= 0,ls=0.0,diis 4 -648.4956394360 -7.29D-07 3.90D-06 2.54D-07 1338.4 - Total DFT energy = -648.495639437179 - One electron energy = -2427.951986738540 - Coulomb energy = 1087.271618507691 - Exchange-Corr. energy = -86.121634664092 - Nuclear repulsion energy = 778.306363457762 + Total DFT energy = -648.495639435973 + One electron energy = -2427.952162954282 + Coulomb energy = 1087.271707164143 + Exchange-Corr. energy = -86.121634841611 + Nuclear repulsion energy = 778.306451195778 - Numeric. integr. density = 93.999969711703 + Numeric. integr. density = 93.999969711037 - Total iterative time = 38.1s + Total iterative time = 35.7s @@ -19113,9 +19122,9 @@ aspirin MO Center= -1.6D+00, 4.5D-01, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.327015 10 O s 83 0.304712 10 O s + 87 0.327014 10 O s 83 0.304712 10 O s 92 0.213811 11 C s 65 0.203352 8 O s - 69 0.186898 8 O s 114 0.184878 13 O s + 69 0.186898 8 O s 114 0.184879 13 O s 110 0.152410 13 O s Vector 15 Occ=2.000000D+00 E=-1.113695D+00 @@ -19125,15 +19134,15 @@ aspirin 114 0.327497 13 O s 110 0.291041 13 O s 74 0.218856 9 O s 78 0.213144 9 O s 101 0.208205 12 C s 87 -0.164469 10 O s - 83 -0.152316 10 O s + 83 -0.152317 10 O s Vector 16 Occ=2.000000D+00 E=-1.039785D+00 MO Center= 5.6D-01, 1.5D+00, 5.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353709 13 O s 74 -0.349823 9 O s - 78 -0.346003 9 O s 110 0.280499 13 O s - 104 -0.217687 12 C pz 73 0.158378 9 O s + 114 -0.353709 13 O s 74 0.349823 9 O s + 78 0.346003 9 O s 110 -0.280499 13 O s + 104 0.217687 12 C pz 73 -0.158378 9 O s Vector 17 Occ=2.000000D+00 E=-1.030209D+00 MO Center= -2.3D+00, -2.1D-01, 3.9D-02, r^2= 1.4D+00 @@ -19143,7 +19152,7 @@ aspirin 87 -0.351909 10 O s 83 -0.297114 10 O s 94 -0.184139 11 C py 64 -0.160861 8 O s - Vector 18 Occ=2.000000D+00 E=-8.820929D-01 + Vector 18 Occ=2.000000D+00 E=-8.820930D-01 MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -19158,11 +19167,11 @@ aspirin 29 0.227004 4 C s 47 -0.222873 6 C s 20 0.166700 3 C s 33 0.161990 4 C s - Vector 20 Occ=2.000000D+00 E=-7.859265D-01 + Vector 20 Occ=2.000000D+00 E=-7.859266D-01 MO Center= 5.4D-01, 1.4D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195096 1 C s 11 -0.190840 2 C s + 2 0.195096 1 C s 11 -0.190839 2 C s 38 0.182267 5 C s 42 0.163453 5 C s Vector 21 Occ=2.000000D+00 E=-7.512320D-01 @@ -19180,7 +19189,7 @@ aspirin 96 0.171822 11 C s 84 0.168562 10 O px 85 -0.164283 10 O py - Vector 23 Occ=2.000000D+00 E=-6.470534D-01 + Vector 23 Occ=2.000000D+00 E=-6.470533D-01 MO Center= 5.4D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -19197,20 +19206,20 @@ aspirin MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.194321 13 O py 85 -0.188432 10 O py - 58 -0.184705 7 C py 94 0.175429 11 C py - 48 0.153702 6 C px + 112 -0.194321 13 O py 85 0.188432 10 O py + 58 0.184705 7 C py 94 -0.175429 11 C py + 48 -0.153702 6 C px Vector 26 Occ=2.000000D+00 E=-5.320811D-01 MO Center= 1.4D-01, -1.0D+00, -7.8D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.196098 11 C py 22 0.194438 3 C py - 13 -0.185022 2 C py 85 -0.184638 10 O py - 124 -0.161265 17 H s 6 0.151499 1 C s - 48 0.150352 6 C px + 94 -0.196098 11 C py 22 -0.194438 3 C py + 13 0.185022 2 C py 85 0.184638 10 O py + 124 0.161265 17 H s 6 -0.151499 1 C s + 48 -0.150352 6 C px - Vector 27 Occ=2.000000D+00 E=-5.099073D-01 + Vector 27 Occ=2.000000D+00 E=-5.099074D-01 MO Center= 2.7D-01, -7.6D-01, -2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -19222,7 +19231,7 @@ aspirin MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.287740 12 C py 41 0.217756 5 C pz + 103 0.287740 12 C py 41 0.217757 5 C pz 76 0.210149 9 O py 40 -0.198826 5 C py 105 0.172104 12 C s 78 -0.167561 9 O s 101 0.167532 12 C s @@ -19239,43 +19248,43 @@ aspirin MO Center= 3.5D-01, 6.8D-01, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.281403 9 O s 77 0.246581 9 O pz + 78 0.281402 9 O s 77 0.246581 9 O pz 113 -0.223086 13 O pz 51 0.161130 6 C s Vector 31 Occ=2.000000D+00 E=-4.709032D-01 MO Center= -9.2D-01, -6.3D-01, 5.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.252158 8 O s 84 0.235357 10 O px + 69 0.252157 8 O s 84 0.235356 10 O px 66 -0.199662 8 O px 87 0.198751 10 O s - 67 -0.187074 8 O py 31 -0.165636 4 C py + 67 -0.187073 8 O py 31 -0.165636 4 C py 65 0.154513 8 O s 21 0.152486 3 C px - 92 -0.152576 11 C s + 92 -0.152575 11 C s - Vector 32 Occ=2.000000D+00 E=-4.600695D-01 + Vector 32 Occ=2.000000D+00 E=-4.600694D-01 MO Center= -2.3D-01, 1.0D+00, 4.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.222119 5 C px 102 0.198740 12 C px - 69 0.162985 8 O s 75 0.163381 9 O px - 86 -0.156240 10 O pz 95 -0.151813 11 C pz + 39 0.222118 5 C px 102 0.198739 12 C px + 69 0.162986 8 O s 75 0.163381 9 O px + 86 -0.156242 10 O pz 95 -0.151816 11 C pz Vector 33 Occ=2.000000D+00 E=-4.535416D-01 MO Center= -1.2D+00, 3.9D-02, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.278652 11 C pz 86 0.258636 10 O pz - 68 0.247887 8 O pz 90 0.164501 10 O pz - 99 0.156234 11 C pz + 95 0.278650 11 C pz 86 0.258634 10 O pz + 68 0.247886 8 O pz 90 0.164500 10 O pz + 99 0.156233 11 C pz Vector 34 Occ=2.000000D+00 E=-4.501428D-01 MO Center= 5.6D-01, -8.3D-01, -2.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229988 1 C py 12 0.221710 2 C px - 13 0.190322 2 C py 122 0.190336 16 H s - 49 -0.170011 6 C py 3 0.168965 1 C px - 120 -0.166987 15 H s + 4 0.229988 1 C py 12 0.221709 2 C px + 13 0.190322 2 C py 122 0.190335 16 H s + 49 -0.170011 6 C py 3 0.168964 1 C px + 120 -0.166986 15 H s Vector 35 Occ=2.000000D+00 E=-4.183719D-01 MO Center= 4.5D-01, 2.7D+00, 2.2D-02, r^2= 6.3D+00 @@ -19288,21 +19297,21 @@ aspirin MO Center= 4.5D-01, 3.6D-02, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.274485 9 O pz 104 -0.197511 12 C pz - 113 0.194141 13 O pz 22 0.182901 3 C py + 77 0.274484 9 O pz 104 -0.197511 12 C pz + 113 0.194140 13 O pz 22 0.182901 3 C py 81 0.153494 9 O pz Vector 37 Occ=2.000000D+00 E=-4.037475D-01 MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.279250 10 O px 66 0.277294 8 O px + 84 0.279250 10 O px 66 0.277293 8 O px 53 -0.178969 6 C py 85 0.177929 10 O py 87 0.177117 10 O s 97 0.171639 11 C px - 70 0.167590 8 O px 93 -0.158195 11 C px - 51 -0.152381 6 C s 88 0.151518 10 O px + 70 0.167590 8 O px 93 -0.158194 11 C px + 51 -0.152380 6 C s 88 0.151518 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933227D-01 + Vector 38 Occ=2.000000D+00 E=-3.933226D-01 MO Center= 7.4D-01, 3.9D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -19334,33 +19343,33 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 113 0.273981 13 O pz 117 0.188615 13 O pz 5 -0.186116 1 C pz 32 -0.186742 4 C pz - 112 -0.170743 13 O py 49 -0.157801 6 C py + 112 -0.170744 13 O py 49 -0.157801 6 C py 77 0.151591 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.252300D-01 + Vector 42 Occ=2.000000D+00 E=-3.252301D-01 MO Center= -1.7D+00, 1.5D-01, -5.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.431747 10 O pz 68 -0.372794 8 O pz - 90 0.339222 10 O pz 72 -0.263076 8 O pz - 111 0.196205 13 O px + 86 0.431747 10 O pz 68 -0.372793 8 O pz + 90 0.339221 10 O pz 72 -0.263076 8 O pz + 111 0.196207 13 O px Vector 43 Occ=2.000000D+00 E=-3.131974D-01 MO Center= 3.5D-01, 7.9D-01, 1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.438127 13 O px 75 -0.343107 9 O px - 115 0.324393 13 O px 79 -0.243295 9 O px - 86 -0.201557 10 O pz + 111 0.438126 13 O px 75 -0.343107 9 O px + 115 0.324392 13 O px 79 -0.243295 9 O px + 86 -0.201559 10 O pz Vector 44 Occ=2.000000D+00 E=-2.884704D-01 MO Center= -1.8D+00, -1.8D-01, 3.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.435014 8 O py 71 0.287010 8 O py - 66 -0.278372 8 O px 76 -0.271028 9 O py + 66 -0.278371 8 O px 76 -0.271027 9 O py 51 0.250105 6 C s 85 0.206070 10 O py - 98 0.201191 11 C py 89 0.197995 10 O py + 98 0.201191 11 C py 89 0.197996 10 O py 80 -0.174821 9 O py 87 -0.173394 10 O s Vector 45 Occ=2.000000D+00 E=-2.844200D-01 @@ -19370,64 +19379,64 @@ aspirin 76 0.483284 9 O py 80 0.313880 9 O py 67 0.240989 8 O py 42 -0.202373 5 C s 114 0.183907 13 O s 71 0.162622 8 O py - 66 -0.156780 8 O px 107 0.152651 12 C py + 66 -0.156779 8 O px 107 0.152651 12 C py - Vector 46 Occ=2.000000D+00 E=-2.733960D-01 + Vector 46 Occ=2.000000D+00 E=-2.733961D-01 MO Center= 4.0D-01, -1.4D+00, -2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317775 6 C pz 32 -0.289274 4 C pz - 14 -0.238261 2 C pz 54 0.232471 6 C pz - 5 0.230357 1 C pz 68 -0.220255 8 O pz - 36 -0.205551 4 C pz 18 -0.166492 2 C pz - 72 -0.161542 8 O pz + 50 -0.317775 6 C pz 32 0.289274 4 C pz + 14 0.238261 2 C pz 54 -0.232471 6 C pz + 5 -0.230357 1 C pz 68 0.220255 8 O pz + 36 0.205551 4 C pz 18 0.166492 2 C pz + 72 0.161542 8 O pz Vector 47 Occ=2.000000D+00 E=-2.607252D-01 MO Center= 7.5D-01, -9.2D-01, -3.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.292121 3 C pz 59 -0.287597 7 C pz - 113 0.245027 13 O pz 14 -0.220868 2 C pz + 113 0.245027 13 O pz 14 -0.220867 2 C pz 27 0.211718 3 C pz 117 0.200136 13 O pz 5 0.194955 1 C pz 63 -0.173686 7 C pz - 18 -0.168465 2 C pz + 18 -0.168464 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.437435D-02 + Vector 48 Occ=0.000000D+00 E=-6.437436D-02 MO Center= -4.1D-01, -1.1D+00, -1.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.330737 11 C pz 36 0.317695 4 C pz 54 0.281506 6 C pz 32 0.274897 4 C pz 68 -0.275057 8 O pz 72 -0.264801 8 O pz - 9 -0.250977 1 C pz 99 0.246145 11 C pz + 9 -0.250976 1 C pz 99 0.246145 11 C pz 59 -0.230982 7 C pz 63 -0.226612 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.952306D-02 + Vector 49 Occ=0.000000D+00 E=-1.952307D-02 MO Center= 7.9D-01, -6.8D-01, 6.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.381381 2 C pz 9 0.372721 1 C pz + 18 0.381381 2 C pz 9 0.372722 1 C pz 27 -0.339997 3 C pz 63 -0.306332 7 C pz 14 0.288371 2 C pz 59 -0.288729 7 C pz - 5 0.282519 1 C pz 102 0.279466 12 C px + 5 0.282519 1 C pz 102 0.279467 12 C px 23 -0.255074 3 C pz 106 0.247752 12 C px - Vector 50 Occ=0.000000D+00 E=-5.406008D-03 + Vector 50 Occ=0.000000D+00 E=-5.405973D-03 MO Center= 5.6D-01, 1.2D+00, 3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.486838 12 C px 106 0.408572 12 C px + 102 0.486838 12 C px 106 0.408571 12 C px 79 -0.344613 9 O px 75 -0.340565 9 O px 129 0.321356 19 H s 133 -0.289855 21 H s 27 0.225247 3 C pz 63 0.226073 7 C pz 15 0.215841 2 C s 111 -0.202033 13 O px - Vector 51 Occ=0.000000D+00 E= 3.940212D-02 + Vector 51 Occ=0.000000D+00 E= 3.940211D-02 MO Center= -2.6D-01, -1.2D+00, -1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.449707 4 C pz 95 -0.444686 11 C pz - 99 -0.429163 11 C pz 27 -0.327935 3 C pz + 99 -0.429163 11 C pz 27 -0.327934 3 C pz 54 0.319412 6 C pz 18 -0.310129 2 C pz 32 0.289174 4 C pz 72 0.274828 8 O pz 50 0.259058 6 C pz 68 0.252874 8 O pz @@ -19437,48 +19446,48 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.327302 14 H s 87 -0.825982 10 O s - 96 0.506489 11 C s 52 0.440155 6 C px + 96 0.506489 11 C s 52 0.440156 6 C px 88 0.441222 10 O px 60 -0.375063 7 C s 42 -0.361231 5 C s 129 0.353792 19 H s 51 -0.275309 6 C s 84 0.275183 10 O px - Vector 53 Occ=0.000000D+00 E= 8.472842D-02 + Vector 53 Occ=0.000000D+00 E= 8.472843D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965360 18 H s 123 0.823692 16 H s + 127 0.965360 18 H s 123 0.823693 16 H s 33 -0.802557 4 C s 125 0.735919 17 H s 24 -0.664530 3 C s 42 0.555400 5 C s 121 0.497886 15 H s 15 -0.479012 2 C s 114 0.460050 13 O s 6 -0.438435 1 C s - Vector 54 Occ=0.000000D+00 E= 1.108420D-01 + Vector 54 Occ=0.000000D+00 E= 1.108421D-01 MO Center= 6.1D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.117246 5 C s 133 -1.130002 21 H s - 131 -0.975961 20 H s 129 -0.821056 19 H s - 105 -0.642177 12 C s 114 0.454380 13 O s - 125 -0.408451 17 H s 123 -0.402652 16 H s - 119 0.353296 14 H s 127 -0.324815 18 H s + 42 2.117245 5 C s 133 -1.130003 21 H s + 131 -0.975961 20 H s 129 -0.821054 19 H s + 105 -0.642175 12 C s 114 0.454380 13 O s + 125 -0.408452 17 H s 123 -0.402651 16 H s + 119 0.353297 14 H s 127 -0.324815 18 H s Vector 55 Occ=0.000000D+00 E= 1.280895D-01 MO Center= 7.5D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.019655 17 H s 133 -0.802729 21 H s - 129 -0.751221 19 H s 24 -0.705856 3 C s - 45 -0.706694 5 C pz 114 -0.582737 13 O s - 131 0.543251 20 H s 42 0.502233 5 C s + 125 1.019656 17 H s 133 -0.802729 21 H s + 129 -0.751221 19 H s 24 -0.705857 3 C s + 45 -0.706693 5 C pz 114 -0.582737 13 O s + 131 0.543249 20 H s 42 0.502235 5 C s 26 0.492294 3 C py 127 0.467946 18 H s Vector 56 Occ=0.000000D+00 E= 1.408162D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.270122 16 H s 24 1.011574 3 C s + 123 1.270121 16 H s 24 1.011574 3 C s 121 -0.958816 15 H s 15 -0.918849 2 C s - 125 -0.852087 17 H s 33 -0.655631 4 C s + 125 -0.852086 17 H s 33 -0.655631 4 C s 127 0.628985 18 H s 6 0.595733 1 C s 7 -0.591242 1 C px 129 -0.517283 19 H s @@ -19486,185 +19495,185 @@ aspirin MO Center= 4.5D-01, -5.8D-01, -1.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.761063 12 C s 131 -0.687732 20 H s + 105 0.761062 12 C s 131 -0.687733 20 H s 54 0.512474 6 C pz 44 0.495797 5 C py 33 0.480948 4 C s 9 -0.469963 1 C pz 127 -0.466575 18 H s 27 0.417218 3 C pz - 36 -0.391167 4 C pz 18 0.365182 2 C pz + 36 -0.391166 4 C pz 18 0.365182 2 C pz Vector 58 Occ=0.000000D+00 E= 1.594839D-01 MO Center= 6.7D-01, 1.1D+00, 4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.308041 20 H s 6 -0.804157 1 C s - 127 -0.795791 18 H s 133 -0.773380 21 H s + 131 1.308041 20 H s 6 -0.804158 1 C s + 127 -0.795792 18 H s 133 -0.773382 21 H s 121 0.716363 15 H s 96 0.643363 11 C s - 45 -0.608653 5 C pz 44 -0.596462 5 C py - 15 -0.587835 2 C s 33 0.563500 4 C s + 45 -0.608652 5 C pz 44 -0.596460 5 C py + 15 -0.587837 2 C s 33 0.563501 4 C s Vector 59 Occ=0.000000D+00 E= 1.672538D-01 MO Center= 1.6D+00, 1.1D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.360148 18 H s 123 -1.041439 16 H s + 127 1.360147 18 H s 123 -1.041439 16 H s 129 1.035294 19 H s 16 0.916469 2 C px - 34 -0.894997 4 C px 43 0.846925 5 C px - 33 -0.826906 4 C s 133 -0.768371 21 H s - 6 0.758813 1 C s 125 -0.716862 17 H s + 34 -0.894997 4 C px 43 0.846924 5 C px + 33 -0.826905 4 C s 133 -0.768370 21 H s + 6 0.758812 1 C s 125 -0.716862 17 H s Vector 60 Occ=0.000000D+00 E= 1.727961D-01 MO Center= 8.4D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.168440 19 H s 133 -1.008108 21 H s - 43 0.919290 5 C px 123 0.919652 16 H s - 127 -0.698907 18 H s 16 -0.691942 2 C px - 125 0.622317 17 H s 131 -0.578417 20 H s - 62 0.566676 7 C py 105 0.564722 12 C s + 129 1.168441 19 H s 133 -1.008105 21 H s + 43 0.919288 5 C px 123 0.919650 16 H s + 127 -0.698908 18 H s 16 -0.691943 2 C px + 125 0.622321 17 H s 131 -0.578417 20 H s + 62 0.566677 7 C py 105 0.564721 12 C s Vector 61 Occ=0.000000D+00 E= 1.836967D-01 MO Center= 1.6D-03, -1.4D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.421247 15 H s 125 -1.117403 17 H s - 15 -1.056460 2 C s 60 0.997499 7 C s - 105 0.992802 12 C s 24 0.906364 3 C s - 8 0.779018 1 C py 26 -0.767348 3 C py - 7 0.687279 1 C px 35 0.672910 4 C py + 121 1.421246 15 H s 125 -1.117400 17 H s + 15 -1.056462 2 C s 60 0.997499 7 C s + 105 0.992804 12 C s 24 0.906363 3 C s + 8 0.779017 1 C py 26 -0.767346 3 C py + 7 0.687278 1 C px 35 0.672910 4 C py Vector 62 Occ=0.000000D+00 E= 2.147302D-01 MO Center= -9.8D-01, -8.0D-02, -6.8D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.025283 11 C s 6 1.215166 1 C s - 105 1.066360 12 C s 52 0.872046 6 C px - 33 -0.796471 4 C s 121 -0.787287 15 H s - 51 -0.610139 6 C s 89 0.589953 10 O py + 96 2.025285 11 C s 6 1.215168 1 C s + 105 1.066355 12 C s 52 0.872047 6 C px + 33 -0.796472 4 C s 121 -0.787288 15 H s + 51 -0.610140 6 C s 89 0.589954 10 O py 87 -0.546729 10 O s 25 0.505396 3 C px Vector 63 Occ=0.000000D+00 E= 2.282396D-01 MO Center= 7.5D-02, 1.4D+00, -1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.995431 12 C s 42 -1.306671 5 C s - 44 1.017941 5 C py 96 -0.960618 11 C s - 24 -0.847080 3 C s 45 -0.721101 5 C pz - 107 0.706564 12 C py 60 -0.573147 7 C s - 15 0.552638 2 C s 51 0.540146 6 C s + 105 1.995435 12 C s 42 -1.306672 5 C s + 44 1.017941 5 C py 96 -0.960612 11 C s + 24 -0.847080 3 C s 45 -0.721102 5 C pz + 107 0.706564 12 C py 60 -0.573145 7 C s + 15 0.552638 2 C s 51 0.540143 6 C s - Vector 64 Occ=0.000000D+00 E= 2.404259D-01 + Vector 64 Occ=0.000000D+00 E= 2.404260D-01 MO Center= 1.2D-01, -7.7D-01, -8.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.164393 7 C s 33 -1.040868 4 C s - 51 -0.999496 6 C s 16 0.986635 2 C px + 60 2.164394 7 C s 33 -1.040868 4 C s + 51 -0.999497 6 C s 16 0.986634 2 C px 26 0.950395 3 C py 125 0.837962 17 H s 62 -0.724931 7 C py 17 -0.677202 2 C py 98 -0.673308 11 C py 69 -0.611664 8 O s - Vector 65 Occ=0.000000D+00 E= 2.688633D-01 + Vector 65 Occ=0.000000D+00 E= 2.688632D-01 MO Center= 4.2D-01, 1.2D+00, 7.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.563635 12 C py 42 -1.441068 5 C s - 44 1.015000 5 C py 6 0.738799 1 C s - 53 0.735333 6 C py 78 0.699905 9 O s - 24 0.677289 3 C s 8 0.671387 1 C py - 45 -0.631228 5 C pz 123 0.598593 16 H s + 107 -1.563634 12 C py 42 1.441067 5 C s + 44 -1.015000 5 C py 6 -0.738801 1 C s + 53 -0.735334 6 C py 78 -0.699904 9 O s + 24 -0.677289 3 C s 8 -0.671388 1 C py + 45 0.631230 5 C pz 123 -0.598593 16 H s Vector 66 Occ=0.000000D+00 E= 2.806161D-01 MO Center= 1.8D-02, -1.2D+00, 4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.989108 4 C s 6 -1.477327 1 C s - 25 -1.403911 3 C px 96 1.123724 11 C s - 17 1.010746 2 C py 34 -0.983709 4 C px - 69 -0.887157 8 O s 97 -0.861398 11 C px - 51 0.796128 6 C s 7 -0.618428 1 C px + 33 1.989106 4 C s 6 -1.477325 1 C s + 25 -1.403910 3 C px 96 1.123723 11 C s + 17 1.010744 2 C py 34 -0.983708 4 C px + 69 -0.887157 8 O s 97 -0.861399 11 C px + 51 0.796126 6 C s 7 -0.618426 1 C px Vector 67 Occ=0.000000D+00 E= 3.124604D-01 MO Center= 5.9D-01, -3.5D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.296479 3 C s 108 1.522439 12 C pz - 78 -1.332143 9 O s 7 -1.268263 1 C px - 53 1.114490 6 C py 8 1.088376 1 C py - 26 1.007352 3 C py 34 0.907226 4 C px - 35 0.889796 4 C py 60 -0.842753 7 C s + 24 2.296465 3 C s 108 1.522446 12 C pz + 78 -1.332150 9 O s 7 -1.268255 1 C px + 53 1.114498 6 C py 8 1.088387 1 C py + 26 1.007346 3 C py 34 0.907225 4 C px + 35 0.889779 4 C py 60 -0.842759 7 C s Vector 68 Occ=0.000000D+00 E= 3.160366D-01 MO Center= 7.2D-01, -1.1D+00, -2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.495391 2 C s 35 -1.543266 4 C py - 6 1.205099 1 C s 24 -1.149880 3 C s - 97 -1.140178 11 C px 16 -0.993591 2 C px + 15 2.495398 2 C s 35 -1.543276 4 C py + 6 1.205100 1 C s 24 -1.149906 3 C s + 97 -1.140173 11 C px 16 -0.993588 2 C px 61 -0.990528 7 C px 52 -0.947861 6 C px - 51 -0.907421 6 C s 8 0.886788 1 C py + 51 -0.907414 6 C s 8 0.886773 1 C py Vector 69 Occ=0.000000D+00 E= 3.372999D-01 MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.201101 7 C s 108 1.905009 12 C pz - 8 -1.523847 1 C py 51 1.523700 6 C s + 60 2.201102 7 C s 108 1.905008 12 C pz + 8 -1.523848 1 C py 51 1.523702 6 C s 53 -1.515450 6 C py 78 -1.295086 9 O s - 6 -1.112741 1 C s 24 -1.000317 3 C s - 116 0.893187 13 O py 17 -0.887628 2 C py + 6 -1.112743 1 C s 24 -1.000313 3 C s + 116 0.893186 13 O py 17 -0.887629 2 C py Vector 70 Occ=0.000000D+00 E= 3.593250D-01 MO Center= -3.4D-01, -6.9D-01, -8.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 2.916314 6 C s 97 -1.994070 11 C px - 33 -1.676686 4 C s 52 -1.485355 6 C px - 17 -1.453746 2 C py 96 -1.417530 11 C s - 61 1.133424 7 C px 53 0.846981 6 C py - 35 -0.678083 4 C py 60 0.650778 7 C s + 33 -1.676684 4 C s 52 -1.485354 6 C px + 17 -1.453745 2 C py 96 -1.417530 11 C s + 61 1.133424 7 C px 53 0.846982 6 C py + 35 -0.678083 4 C py 60 0.650777 7 C s Vector 71 Occ=0.000000D+00 E= 3.939953D-01 MO Center= 1.7D-01, -1.1D+00, -4.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.266481 1 C s 60 -2.176905 7 C s - 25 1.984310 3 C px 51 1.983962 6 C s - 98 -1.361583 11 C py 69 -1.294614 8 O s - 35 1.285712 4 C py 52 1.260212 6 C px - 61 1.180769 7 C px 15 -1.073652 2 C s + 6 2.266478 1 C s 60 -2.176907 7 C s + 25 1.984310 3 C px 51 1.983963 6 C s + 98 -1.361582 11 C py 69 -1.294613 8 O s + 35 1.285713 4 C py 52 1.260215 6 C px + 61 1.180768 7 C px 15 -1.073652 2 C s - Vector 72 Occ=0.000000D+00 E= 4.915783D-01 + Vector 72 Occ=0.000000D+00 E= 4.915782D-01 MO Center= 2.3D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.463556 1 C s 53 2.354911 6 C py - 15 -2.306130 2 C s 24 -2.024838 3 C s + 6 2.463559 1 C s 53 2.354914 6 C py + 15 -2.306133 2 C s 24 -2.024839 3 C s 33 2.003199 4 C s 8 1.757065 1 C py - 16 1.704304 2 C px 34 -1.684479 4 C px - 62 -1.655551 7 C py 61 1.508449 7 C px + 16 1.704306 2 C px 34 -1.684479 4 C px + 62 -1.655553 7 C py 61 1.508450 7 C px Vector 73 Occ=0.000000D+00 E= 4.994203D-01 MO Center= 3.7D-01, -5.3D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.160233 6 C py 6 2.047827 1 C s - 15 -1.889112 2 C s 24 -1.704220 3 C s - 8 1.673932 1 C py 34 -1.643687 4 C px - 61 1.643679 7 C px 33 1.595555 4 C s - 16 1.501931 2 C px 26 -1.339850 3 C py + 53 2.160234 6 C py 6 2.047836 1 C s + 15 -1.889120 2 C s 24 -1.704225 3 C s + 8 1.673932 1 C py 34 -1.643689 4 C px + 61 1.643674 7 C px 33 1.595561 4 C s + 16 1.501934 2 C px 26 -1.339854 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125877D-01 + Vector 74 Occ=0.000000D+00 E= 5.125878D-01 MO Center= 2.0D-01, 2.0D-01, 1.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.533357 6 C px 6 -1.302872 1 C s - 33 -1.285504 4 C s 60 -1.204542 7 C s - 7 -1.193502 1 C px 15 1.178093 2 C s - 35 -1.155850 4 C py 24 1.148131 3 C s - 62 1.048540 7 C py 61 0.946478 7 C px + 52 1.533362 6 C px 6 -1.302863 1 C s + 33 -1.285499 4 C s 60 -1.204544 7 C s + 7 -1.193504 1 C px 15 1.178085 2 C s + 35 -1.155856 4 C py 24 1.148124 3 C s + 62 1.048537 7 C py 61 0.946491 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265289728 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -19677,13 +19686,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02564053 y = -0.01712083 z = 0.08205396 + x = -0.02563985 y = -0.01712049 z = 0.08205415 moments of inertia (a.u.) ------------------ - 2475.427208576470 71.399691011435 58.494825437179 - 71.399691011435 1593.872805874052 -44.599958327842 - 58.494825437179 -44.599958327842 3670.344868141373 + 2475.426595228053 71.400942098101 58.495179955927 + 71.400942098101 1593.872006524329 -44.600090310372 + 58.495179955927 -44.600090310372 3670.343433514033 Multipole analysis of the density --------------------------------- @@ -19692,16 +19701,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.666822 -0.385179 -0.385179 1.437180 - 1 0 1 0 0.247950 -0.398909 -0.398909 1.045767 - 1 0 0 1 -0.773584 -3.362671 -3.362671 5.951759 + 1 1 0 0 0.666822 -0.385207 -0.385207 1.437237 + 1 0 1 0 0.247949 -0.398923 -0.398923 1.045796 + 1 0 0 1 -0.773583 -3.362679 -3.362679 5.951775 - 2 2 0 0 -51.943304 -401.201395 -401.201395 750.459485 - 2 1 1 0 -6.555729 21.660421 21.660421 -49.876572 - 2 1 0 1 0.122887 17.004733 17.004733 -33.886579 - 2 0 2 0 -44.763061 -659.908865 -659.908865 1275.054669 - 2 0 1 1 -2.952626 -6.568451 -6.568451 10.184276 - 2 0 0 2 -60.306895 -82.724341 -82.724341 105.141788 + 2 2 0 0 -51.943308 -401.201179 -401.201179 750.459049 + 2 1 1 0 -6.555734 21.660765 21.660765 -49.877264 + 2 1 0 1 0.122884 17.004825 17.004825 -33.886767 + 2 0 2 0 -44.763062 -659.908693 -659.908693 1275.054325 + 2 0 1 1 -2.952628 -6.568485 -6.568485 10.184341 + 2 0 0 2 -60.306890 -82.724346 -82.724346 105.141802 Parallel integral file used 506 records with 0 large values @@ -19722,27 +19731,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32970016 -2.31014745 0.21054154 - 2 C 6.0000 1.98362263 -0.87350308 -0.37651612 - 3 C 6.0000 0.89688450 -2.96766246 0.16636050 - 4 C 6.0000 2.05936321 -2.24656082 -0.13467443 - 5 C 6.0000 0.44727187 3.47805172 -0.28020110 - 6 C 6.0000 -0.43241187 -0.92597406 -0.03738932 - 7 C 6.0000 0.75239288 -0.21841104 -0.32417022 - 8 O 8.0000 -2.81527783 -1.02796479 0.27022928 - 9 O 8.0000 0.45744881 1.84704356 1.54188323 - 10 O 8.0000 -1.90251794 0.98113555 -0.27399227 - 11 C 6.0000 -1.80035273 -0.36514913 0.01087293 - 12 C 6.0000 0.53919935 2.12417084 0.35170384 - 13 O 8.0000 0.76657079 1.15479920 -0.64243270 - 14 H 1.0000 -2.84572504 1.24596367 -0.20545526 - 15 H 1.0000 -1.24326981 -2.84800217 0.43433200 - 16 H 1.0000 2.86704746 -0.29157107 -0.60922976 - 17 H 1.0000 0.94787574 -4.03279169 0.36210748 - 18 H 1.0000 3.02011916 -2.74852621 -0.17677515 - 19 H 1.0000 -0.38984729 3.48921258 -0.98459654 - 20 H 1.0000 0.29924152 4.23347897 0.49143667 - 21 H 1.0000 1.35767286 3.69663675 -0.84695039 + 1 C 6.0000 -0.32970022 -2.31014687 0.21054190 + 2 C 6.0000 1.98362350 -0.87350379 -0.37651669 + 3 C 6.0000 0.89688407 -2.96766258 0.16636059 + 4 C 6.0000 2.05936326 -2.24656140 -0.13467489 + 5 C 6.0000 0.44726971 3.47805084 -0.28020113 + 6 C 6.0000 -0.43241085 -0.92597340 -0.03738912 + 7 C 6.0000 0.75239412 -0.21841115 -0.32417026 + 8 O 8.0000 -2.81527693 -1.02796317 0.27022862 + 9 O 8.0000 0.45744756 1.84704269 1.54188349 + 10 O 8.0000 -1.90251597 0.98113726 -0.27399107 + 11 C 6.0000 -1.80035147 -0.36514779 0.01087310 + 12 C 6.0000 0.53919873 2.12417025 0.35170422 + 13 O 8.0000 0.76657260 1.15479921 -0.64243232 + 14 H 1.0000 -2.84572276 1.24596598 -0.20545397 + 15 H 1.0000 -1.24327001 -2.84800097 0.43433261 + 16 H 1.0000 2.86704866 -0.29157221 -0.60923056 + 17 H 1.0000 0.94787516 -4.03279180 0.36210751 + 18 H 1.0000 3.02011898 -2.74852732 -0.17677584 + 19 H 1.0000 -0.38984816 3.48921014 -0.98459819 + 20 H 1.0000 0.29923737 4.23347795 0.49143630 + 21 H 1.0000 1.35767075 3.69663699 -0.84695006 Atomic Mass ----------- @@ -19752,13 +19761,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.3063634578 + Effective nuclear repulsion energy (a.u.) 778.3064511958 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.4371804995 1.0457670867 5.9517585048 + 1.4372370500 1.0457960912 5.9517748752 NWChem DFT Module @@ -19771,7 +19780,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495639437179 + Total DFT energy = -648.495639435973 @@ -19792,39 +19801,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.623043 -4.365546 0.397866 0.000019 0.000071 -0.000030 - 2 C 3.748503 -1.650681 -0.711512 -0.000102 0.000286 -0.000056 - 3 C 1.694866 -5.608069 0.314376 -0.000004 -0.000054 -0.000006 - 4 C 3.891632 -4.245384 -0.254498 0.000023 -0.000082 0.000042 - 5 C 0.845221 6.572565 -0.529503 0.000044 0.000086 0.000109 - 6 C -0.817140 -1.749837 -0.070656 0.000159 0.000375 0.000217 - 7 C 1.421816 -0.412737 -0.612593 0.000163 -0.000497 -0.000230 - 8 O -5.320104 -1.942572 0.510659 0.000024 0.000047 -0.000158 - 9 O 0.864453 3.490406 2.913737 0.000111 0.000010 -0.000037 - 10 O -3.595238 1.854077 -0.517770 0.000114 -0.000157 0.000220 - 11 C -3.402173 -0.690032 0.020547 -0.000198 -0.000043 -0.000067 - 12 C 1.018939 4.014101 0.664624 -0.000052 0.000129 0.000145 - 13 O 1.448609 2.182254 -1.214022 -0.000149 0.000038 -0.000044 - 14 H -5.377641 2.354530 -0.388254 -0.000164 0.000109 -0.000089 - 15 H -2.349439 -5.381944 0.820768 0.000026 -0.000110 0.000047 - 16 H 5.417934 -0.550989 -1.151277 -0.000018 -0.000045 -0.000043 - 17 H 1.791225 -7.620871 0.684284 0.000031 0.000024 0.000063 - 18 H 5.707198 -5.193961 -0.334057 -0.000040 -0.000066 -0.000018 - 19 H -0.736705 6.593656 -1.860618 0.000127 -0.000098 -0.000118 - 20 H 0.565484 8.000115 0.928681 -0.000090 -0.000019 0.000016 - 21 H 2.565630 6.985631 -1.600504 -0.000022 -0.000003 0.000039 + 1 C -0.623043 -4.365545 0.397866 0.000019 0.000071 -0.000030 + 2 C 3.748505 -1.650683 -0.711513 -0.000102 0.000285 -0.000056 + 3 C 1.694865 -5.608069 0.314376 -0.000005 -0.000055 -0.000006 + 4 C 3.891632 -4.245385 -0.254499 0.000023 -0.000082 0.000042 + 5 C 0.845217 6.572563 -0.529503 0.000044 0.000086 0.000109 + 6 C -0.817138 -1.749836 -0.070655 0.000159 0.000375 0.000217 + 7 C 1.421819 -0.412737 -0.612593 0.000163 -0.000497 -0.000230 + 8 O -5.320102 -1.942569 0.510658 0.000024 0.000047 -0.000158 + 9 O 0.864451 3.490405 2.913737 0.000111 0.000010 -0.000037 + 10 O -3.595234 1.854081 -0.517768 0.000113 -0.000157 0.000220 + 11 C -3.402171 -0.690029 0.020547 -0.000198 -0.000043 -0.000067 + 12 C 1.018938 4.014100 0.664625 -0.000052 0.000129 0.000145 + 13 O 1.448612 2.182254 -1.214021 -0.000149 0.000038 -0.000044 + 14 H -5.377636 2.354534 -0.388252 -0.000164 0.000108 -0.000089 + 15 H -2.349440 -5.381941 0.820770 0.000026 -0.000110 0.000047 + 16 H 5.417936 -0.550992 -1.151279 -0.000017 -0.000045 -0.000043 + 17 H 1.791224 -7.620871 0.684284 0.000031 0.000024 0.000063 + 18 H 5.707197 -5.193964 -0.334058 -0.000040 -0.000066 -0.000018 + 19 H -0.736706 6.593651 -1.860621 0.000127 -0.000098 -0.000118 + 20 H 0.565477 8.000113 0.928680 -0.000090 -0.000019 0.000016 + 21 H 2.565626 6.985631 -1.600504 -0.000022 -0.000003 0.000039 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.53 | + | CPU | 0.07 | 15.71 | ---------------------------------------- - | WALL | 0.07 | 17.53 | + | WALL | 0.07 | 15.71 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -648.49563944 -4.7D-06 0.00019 0.00006 0.00282 0.01515 1468.6 +@ 12 -648.49563944 -4.7D-06 0.00019 0.00006 0.00281 0.01513 1469.0 ok ok @@ -19858,77 +19867,77 @@ rate(mb/s): 0.00e+00 0.00e+00 20 Stretch 10 14 0.98207 0.00018 21 Stretch 12 13 1.40701 0.00016 22 Bend 1 3 4 119.65703 -0.00001 - 23 Bend 1 3 17 119.97531 0.00002 - 24 Bend 1 6 7 117.86347 -0.00006 - 25 Bend 1 6 11 115.71103 -0.00003 - 26 Bend 2 4 3 119.89876 -0.00001 - 27 Bend 2 4 18 119.75951 0.00004 + 23 Bend 1 3 17 119.97533 0.00002 + 24 Bend 1 6 7 117.86348 -0.00006 + 25 Bend 1 6 11 115.71102 -0.00003 + 26 Bend 2 4 3 119.89877 -0.00001 + 27 Bend 2 4 18 119.75950 0.00004 28 Bend 2 7 6 120.90185 0.00008 29 Bend 2 7 13 116.09753 -0.00001 - 30 Bend 3 1 6 121.47834 0.00001 + 30 Bend 3 1 6 121.47832 0.00001 31 Bend 3 1 15 120.99051 -0.00007 32 Bend 3 4 18 120.34118 -0.00003 - 33 Bend 4 2 7 120.19517 -0.00001 + 33 Bend 4 2 7 120.19516 -0.00001 34 Bend 4 2 16 121.41948 -0.00001 - 35 Bend 4 3 17 120.36750 -0.00001 - 36 Bend 5 12 9 127.64567 0.00001 - 37 Bend 5 12 13 109.55945 -0.00002 - 38 Bend 6 1 15 117.53080 0.00005 - 39 Bend 6 7 13 122.91565 -0.00006 + 35 Bend 4 3 17 120.36748 -0.00001 + 36 Bend 5 12 9 127.64570 0.00001 + 37 Bend 5 12 13 109.55942 -0.00002 + 38 Bend 6 1 15 117.53082 0.00005 + 39 Bend 6 7 13 122.91564 -0.00006 40 Bend 6 11 8 124.14213 0.00003 41 Bend 6 11 10 115.57146 -0.00001 - 42 Bend 7 2 16 118.38527 0.00002 + 42 Bend 7 2 16 118.38528 0.00002 43 Bend 7 6 11 126.41758 0.00009 - 44 Bend 7 13 12 120.66306 -0.00003 + 44 Bend 7 13 12 120.66305 -0.00003 45 Bend 8 11 10 120.28140 -0.00002 46 Bend 9 12 13 122.78644 0.00000 - 47 Bend 11 10 14 108.65073 0.00008 - 48 Bend 12 5 19 109.14683 -0.00004 - 49 Bend 12 5 20 109.65412 0.00000 + 47 Bend 11 10 14 108.65074 0.00008 + 48 Bend 12 5 19 109.14684 -0.00004 + 49 Bend 12 5 20 109.65411 0.00000 50 Bend 12 5 21 110.37449 -0.00000 - 51 Bend 19 5 20 110.16979 0.00004 - 52 Bend 19 5 21 107.51915 -0.00002 - 53 Bend 20 5 21 109.94741 0.00002 - 54 Torsion 1 3 4 2 0.56730 0.00002 + 51 Bend 19 5 20 110.16983 0.00004 + 52 Bend 19 5 21 107.51908 -0.00002 + 53 Bend 20 5 21 109.94743 0.00002 + 54 Torsion 1 3 4 2 0.56731 0.00002 55 Torsion 1 3 4 18 -179.70359 0.00002 - 56 Torsion 1 6 7 2 0.77964 0.00001 - 57 Torsion 1 6 7 13 177.29548 0.00003 - 58 Torsion 1 6 11 8 1.16323 -0.00007 - 59 Torsion 1 6 11 10 -178.02201 -0.00004 - 60 Torsion 2 4 3 17 -179.58145 0.00002 - 61 Torsion 2 7 6 11 -178.14857 0.00005 - 62 Torsion 2 7 13 12 -110.30809 -0.00000 + 56 Torsion 1 6 7 2 0.77965 0.00001 + 57 Torsion 1 6 7 13 177.29551 0.00003 + 58 Torsion 1 6 11 8 1.16318 -0.00007 + 59 Torsion 1 6 11 10 -178.02207 -0.00004 + 60 Torsion 2 4 3 17 -179.58146 0.00002 + 61 Torsion 2 7 6 11 -178.14854 0.00005 + 62 Torsion 2 7 13 12 -110.30824 -0.00000 63 Torsion 3 1 6 7 -0.45195 0.00001 - 64 Torsion 3 1 6 11 178.59081 -0.00002 - 65 Torsion 3 4 2 7 -0.24318 0.00000 - 66 Torsion 3 4 2 16 179.86089 -0.00000 - 67 Torsion 4 2 7 6 -0.44349 -0.00002 - 68 Torsion 4 2 7 13 -177.18684 -0.00004 - 69 Torsion 4 3 1 6 -0.21388 -0.00002 + 64 Torsion 3 1 6 11 178.59079 -0.00002 + 65 Torsion 3 4 2 7 -0.24317 0.00000 + 66 Torsion 3 4 2 16 179.86088 -0.00000 + 67 Torsion 4 2 7 6 -0.44351 -0.00002 + 68 Torsion 4 2 7 13 -177.18687 -0.00004 + 69 Torsion 4 3 1 6 -0.21389 -0.00002 70 Torsion 4 3 1 15 179.56636 -0.00001 - 71 Torsion 5 12 13 7 -173.29572 -0.00001 - 72 Torsion 6 1 3 17 179.93428 -0.00002 + 71 Torsion 5 12 13 7 -173.29560 -0.00001 + 72 Torsion 6 1 3 17 179.93429 -0.00002 73 Torsion 6 7 2 16 179.45557 -0.00002 - 74 Torsion 6 7 13 12 73.02071 -0.00002 - 75 Torsion 6 11 10 14 -179.50417 -0.00005 - 76 Torsion 7 2 4 18 -179.97387 0.00000 - 77 Torsion 7 6 1 15 179.76050 -0.00001 - 78 Torsion 7 6 11 8 -179.88842 -0.00010 - 79 Torsion 7 6 11 10 0.92633 -0.00008 - 80 Torsion 7 13 12 9 7.68757 -0.00003 - 81 Torsion 8 11 10 14 1.27670 -0.00003 - 82 Torsion 9 12 5 19 -120.22543 -0.00007 - 83 Torsion 9 12 5 20 0.54339 -0.00005 - 84 Torsion 9 12 5 21 121.81401 -0.00002 - 85 Torsion 11 6 1 15 -1.19675 -0.00004 - 86 Torsion 11 6 7 13 -1.63272 0.00007 - 87 Torsion 13 7 2 16 2.71222 -0.00003 - 88 Torsion 13 12 5 19 60.81858 -0.00009 - 89 Torsion 13 12 5 20 -178.41260 -0.00006 - 90 Torsion 13 12 5 21 -57.14198 -0.00004 - 91 Torsion 15 1 3 17 -0.28548 -0.00001 + 74 Torsion 6 7 13 12 73.02055 -0.00002 + 75 Torsion 6 11 10 14 -179.50415 -0.00005 + 76 Torsion 7 2 4 18 -179.97386 0.00000 + 77 Torsion 7 6 1 15 179.76049 -0.00001 + 78 Torsion 7 6 11 8 -179.88849 -0.00010 + 79 Torsion 7 6 11 10 0.92627 -0.00008 + 80 Torsion 7 13 12 9 7.68769 -0.00003 + 81 Torsion 8 11 10 14 1.27672 -0.00003 + 82 Torsion 9 12 5 19 -120.22548 -0.00007 + 83 Torsion 9 12 5 20 0.54338 -0.00005 + 84 Torsion 9 12 5 21 121.81404 -0.00002 + 85 Torsion 11 6 1 15 -1.19676 -0.00004 + 86 Torsion 11 6 7 13 -1.63269 0.00007 + 87 Torsion 13 7 2 16 2.71221 -0.00003 + 88 Torsion 13 12 5 19 60.81853 -0.00009 + 89 Torsion 13 12 5 20 -178.41261 -0.00006 + 90 Torsion 13 12 5 21 -57.14195 -0.00004 + 91 Torsion 15 1 3 17 -0.28547 -0.00001 92 Torsion 16 2 4 18 0.13019 0.00000 - 93 Torsion 17 3 4 18 0.14766 0.00002 + 93 Torsion 17 3 4 18 0.14765 0.00002 NWChem DFT Module @@ -20009,21 +20018,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1449.6 - Time prior to 1st pass: 1449.6 + Time after variat. SCF: 1369.7 + Time prior to 1st pass: 1369.7 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.957D+06 #integrals = 2.209D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66277 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -20032,22 +20041,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4954190845 -1.43D+03 3.03D-04 8.30D-04 1468.3 - d= 0,ls=0.0,diis 2 -648.4956444848 -2.25D-04 5.98D-05 1.69D-05 1474.8 - d= 0,ls=0.0,diis 3 -648.4956430080 1.48D-06 3.74D-05 4.92D-05 1481.3 - d= 0,ls=0.0,diis 4 -648.4956476378 -4.63D-06 8.67D-06 1.39D-06 1487.9 - d= 0,ls=0.0,diis 5 -648.4956477470 -1.09D-07 3.42D-06 3.88D-07 1494.3 + d= 0,ls=0.0,diis 1 -648.4954197551 -1.43D+03 3.02D-04 8.27D-04 1388.2 + d= 0,ls=0.0,diis 2 -648.4956444884 -2.25D-04 5.98D-05 1.69D-05 1393.9 + d= 0,ls=0.0,diis 3 -648.4956430072 1.48D-06 3.73D-05 4.91D-05 1399.6 + d= 0,ls=0.0,diis 4 -648.4956476336 -4.63D-06 8.66D-06 1.38D-06 1405.3 + d= 0,ls=0.0,diis 5 -648.4956477423 -1.09D-07 3.42D-06 3.88D-07 1411.0 - Total DFT energy = -648.495647746988 - One electron energy = -2428.173620297479 - Coulomb energy = 1087.381131515435 - Exchange-Corr. energy = -86.122251423238 - Nuclear repulsion energy = 778.419092458293 + Total DFT energy = -648.495647742267 + One electron energy = -2428.173157611193 + Coulomb energy = 1087.380898771223 + Exchange-Corr. energy = -86.122250096791 + Nuclear repulsion energy = 778.418861194495 - Numeric. integr. density = 93.999969406461 + Numeric. integr. density = 93.999969406721 - Total iterative time = 44.7s + Total iterative time = 41.4s @@ -20064,41 +20073,41 @@ aspirin MO Center= -1.5D+00, 4.6D-01, -3.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.324571 10 O s 83 0.302395 10 O s - 92 0.211889 11 C s 65 0.201174 8 O s - 114 0.190532 13 O s 69 0.184983 8 O s - 110 0.157394 13 O s + 87 0.324574 10 O s 83 0.302398 10 O s + 92 0.211893 11 C s 65 0.201178 8 O s + 114 0.190525 13 O s 69 0.184987 8 O s + 110 0.157388 13 O s Vector 15 Occ=2.000000D+00 E=-1.113888D+00 MO Center= -1.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.325813 13 O s 110 0.289572 13 O s - 74 0.216023 9 O s 78 0.210359 9 O s - 101 0.206256 12 C s 87 -0.169729 10 O s - 83 -0.157280 10 O s + 114 0.325818 13 O s 110 0.289576 13 O s + 74 0.216025 9 O s 78 0.210361 9 O s + 101 0.206258 12 C s 87 -0.169721 10 O s + 83 -0.157272 10 O s Vector 16 Occ=2.000000D+00 E=-1.039936D+00 MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.352677 13 O s 74 -0.350734 9 O s - 78 -0.346919 9 O s 110 0.279534 13 O s - 104 -0.217691 12 C pz 73 0.158801 9 O s + 114 -0.352675 13 O s 74 0.350734 9 O s + 78 0.346920 9 O s 110 -0.279532 13 O s + 104 0.217691 12 C pz 73 -0.158801 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030112D+00 + Vector 17 Occ=2.000000D+00 E=-1.030113D+00 MO Center= -2.3D+00, -2.1D-01, 4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377392 8 O s 65 0.351434 8 O s - 87 -0.351717 10 O s 83 -0.296927 10 O s + 69 0.377391 8 O s 65 0.351433 8 O s + 87 -0.351718 10 O s 83 -0.296927 10 O s 94 -0.183714 11 C py 64 -0.161009 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821139D-01 + Vector 18 Occ=2.000000D+00 E=-8.821140D-01 MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201649 6 C s 2 0.179595 1 C s + 47 0.201648 6 C s 2 0.179595 1 C s 56 0.172471 7 C s 11 0.169374 2 C s 29 0.167757 4 C s 20 0.166917 3 C s @@ -20106,75 +20115,75 @@ aspirin MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.227004 4 C s 47 -0.222656 6 C s + 29 0.227004 4 C s 47 -0.222657 6 C s 20 0.166767 3 C s 33 0.161887 4 C s - Vector 20 Occ=2.000000D+00 E=-7.860337D-01 + Vector 20 Occ=2.000000D+00 E=-7.860336D-01 MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195156 1 C s 11 -0.190813 2 C s - 38 0.181727 5 C s 42 0.163024 5 C s + 38 0.181728 5 C s 42 0.163024 5 C s Vector 21 Occ=2.000000D+00 E=-7.512263D-01 MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.261861 5 C s 42 0.240477 5 C s - 20 -0.185040 3 C s 11 0.154894 2 C s + 20 -0.185040 3 C s 11 0.154895 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837121D-01 + Vector 22 Occ=2.000000D+00 E=-6.837120D-01 MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.208109 11 C s 29 0.192656 4 C s 96 0.171450 11 C s 84 0.168274 10 O px - 85 -0.163391 10 O py + 85 -0.163392 10 O py - Vector 23 Occ=2.000000D+00 E=-6.472443D-01 + Vector 23 Occ=2.000000D+00 E=-6.472442D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258650 13 O py 20 -0.174149 3 C s + 112 0.258650 13 O py 20 -0.174148 3 C s - Vector 24 Occ=2.000000D+00 E=-6.136389D-01 + Vector 24 Occ=2.000000D+00 E=-6.136388D-01 MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218184 7 C px 85 -0.179290 10 O py - 48 -0.172321 6 C px 11 0.152531 2 C s + 57 0.218184 7 C px 85 -0.179292 10 O py + 48 -0.172320 6 C px 11 0.152530 2 C s Vector 25 Occ=2.000000D+00 E=-5.915419D-01 MO Center= 1.2D-01, -2.8D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.193530 13 O py 85 -0.189061 10 O py - 58 -0.184180 7 C py 94 0.175771 11 C py - 48 0.152670 6 C px + 112 -0.193530 13 O py 85 0.189061 10 O py + 58 0.184180 7 C py 94 -0.175771 11 C py + 48 -0.152670 6 C px - Vector 26 Occ=2.000000D+00 E=-5.320826D-01 + Vector 26 Occ=2.000000D+00 E=-5.320827D-01 MO Center= 1.4D-01, -1.0D+00, -8.3D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.195913 11 C py 22 0.194316 3 C py - 13 -0.185018 2 C py 85 -0.184424 10 O py - 124 -0.161154 17 H s 6 0.151354 1 C s - 48 0.150526 6 C px + 94 -0.195914 11 C py 22 -0.194316 3 C py + 13 0.185018 2 C py 85 0.184425 10 O py + 124 0.161154 17 H s 6 -0.151354 1 C s + 48 -0.150526 6 C px Vector 27 Occ=2.000000D+00 E=-5.099378D-01 MO Center= 2.7D-01, -7.7D-01, -2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.211795 8 O s 30 0.194979 4 C px - 57 -0.190888 7 C px 111 -0.169918 13 O px + 69 0.211795 8 O s 30 0.194980 4 C px + 57 -0.190888 7 C px 111 -0.169917 13 O px 4 -0.164691 1 C py 12 0.158409 2 C px - Vector 28 Occ=2.000000D+00 E=-4.986491D-01 + Vector 28 Occ=2.000000D+00 E=-4.986489D-01 MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.287979 12 C py 41 0.216847 5 C pz - 76 0.209944 9 O py 40 -0.200152 5 C py + 103 0.287978 12 C py 41 0.216847 5 C pz + 76 0.209944 9 O py 40 -0.200151 5 C py 105 0.172496 12 C s 78 -0.167615 9 O s 101 0.167876 12 C s @@ -20182,440 +20191,440 @@ aspirin MO Center= 4.4D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203005 4 C px 51 0.161980 6 C s - 85 -0.157913 10 O py 97 -0.158357 11 C px - 126 0.157408 18 H s 102 0.152336 12 C px + 30 0.203006 4 C px 51 0.161980 6 C s + 85 -0.157913 10 O py 97 -0.158358 11 C px + 126 0.157409 18 H s 102 0.152334 12 C px - Vector 30 Occ=2.000000D+00 E=-4.731023D-01 + Vector 30 Occ=2.000000D+00 E=-4.731025D-01 MO Center= 3.8D-01, 7.3D-01, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.287289 9 O s 77 0.251846 9 O pz - 113 -0.225911 13 O pz 51 0.160033 6 C s + 78 0.287283 9 O s 77 0.251840 9 O pz + 113 -0.225909 13 O pz 51 0.160034 6 C s Vector 31 Occ=2.000000D+00 E=-4.708999D-01 MO Center= -9.4D-01, -6.7D-01, 4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.253584 8 O s 84 0.239703 10 O px - 87 0.202253 10 O s 66 -0.198402 8 O px - 67 -0.188932 8 O py 31 -0.165691 4 C py - 21 0.155517 3 C px 65 0.155012 8 O s - 57 0.154121 7 C px 92 -0.153131 11 C s + 69 0.253584 8 O s 84 0.239700 10 O px + 87 0.202250 10 O s 66 -0.198404 8 O px + 67 -0.188931 8 O py 31 -0.165691 4 C py + 21 0.155514 3 C px 65 0.155012 8 O s + 57 0.154116 7 C px 92 -0.153131 11 C s - Vector 32 Occ=2.000000D+00 E=-4.601793D-01 + Vector 32 Occ=2.000000D+00 E=-4.601792D-01 MO Center= -2.3D-01, 9.9D-01, 3.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.222178 5 C px 102 0.197224 12 C px - 69 0.163222 8 O s 75 0.163660 9 O px - 86 -0.157253 10 O pz 95 -0.151440 11 C pz + 39 0.222180 5 C px 102 0.197226 12 C px + 69 0.163221 8 O s 75 0.163659 9 O px + 86 -0.157249 10 O pz 95 -0.151438 11 C pz - Vector 33 Occ=2.000000D+00 E=-4.535153D-01 + Vector 33 Occ=2.000000D+00 E=-4.535154D-01 MO Center= -1.2D+00, 5.2D-02, 1.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.278339 11 C pz 86 0.258113 10 O pz - 68 0.248874 8 O pz 90 0.164226 10 O pz - 99 0.156221 11 C pz + 95 0.278341 11 C pz 86 0.258116 10 O pz + 68 0.248875 8 O pz 90 0.164227 10 O pz + 99 0.156222 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501276D-01 + Vector 34 Occ=2.000000D+00 E=-4.501277D-01 MO Center= 5.7D-01, -8.5D-01, -2.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230080 1 C py 12 0.223002 2 C px - 13 0.190090 2 C py 122 0.191007 16 H s - 3 0.170353 1 C px 49 -0.169391 6 C py + 4 0.230081 1 C py 12 0.223002 2 C px + 13 0.190090 2 C py 122 0.191008 16 H s + 3 0.170354 1 C px 49 -0.169391 6 C py 120 -0.167880 15 H s - Vector 35 Occ=2.000000D+00 E=-4.182021D-01 + Vector 35 Occ=2.000000D+00 E=-4.182022D-01 MO Center= 4.6D-01, 2.7D+00, 2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.327955 5 C pz 130 0.258123 20 H s - 131 0.210325 20 H s 40 0.203964 5 C py + 41 0.327956 5 C pz 130 0.258124 20 H s + 131 0.210325 20 H s 40 0.203966 5 C py Vector 36 Occ=2.000000D+00 E=-4.087836D-01 MO Center= 4.6D-01, 4.7D-02, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.274414 9 O pz 104 -0.196889 12 C pz - 113 0.195423 13 O pz 22 0.182767 3 C py - 81 0.153521 9 O pz + 77 0.274416 9 O pz 104 -0.196890 12 C pz + 113 0.195421 13 O pz 22 0.182765 3 C py + 81 0.153522 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.038508D-01 + Vector 37 Occ=2.000000D+00 E=-4.038507D-01 MO Center= -1.1D+00, 4.6D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.278325 8 O px 84 0.278471 10 O px - 53 -0.178644 6 C py 85 0.177819 10 O py - 87 0.176647 10 O s 97 0.171685 11 C px - 70 0.168111 8 O px 93 -0.158699 11 C px - 51 -0.154309 6 C s 88 0.150965 10 O px + 66 0.278324 8 O px 84 0.278473 10 O px + 53 -0.178645 6 C py 85 0.177818 10 O py + 87 0.176647 10 O s 97 0.171684 11 C px + 70 0.168110 8 O px 93 -0.158699 11 C px + 51 -0.154306 6 C s 88 0.150966 10 O px - Vector 38 Occ=2.000000D+00 E=-3.934325D-01 + Vector 38 Occ=2.000000D+00 E=-3.934326D-01 MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.248527 13 O px 39 -0.231078 5 C px - 21 -0.222337 3 C px 30 0.204451 4 C px - 3 0.189435 1 C px 115 0.151882 13 O px + 111 0.248527 13 O px 39 -0.231081 5 C px + 21 -0.222337 3 C px 30 0.204450 4 C px + 3 0.189436 1 C px 115 0.151882 13 O px - Vector 39 Occ=2.000000D+00 E=-3.834958D-01 + Vector 39 Occ=2.000000D+00 E=-3.834957D-01 MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.216983 4 C py 4 0.197270 1 C py - 22 -0.191999 3 C py 23 0.167770 3 C pz - 13 -0.166318 2 C py 14 0.162932 2 C pz - 124 0.161834 17 H s 125 0.150011 17 H s + 31 0.216983 4 C py 4 0.197269 1 C py + 22 -0.191998 3 C py 23 0.167771 3 C pz + 13 -0.166318 2 C py 14 0.162934 2 C pz + 124 0.161834 17 H s 125 0.150010 17 H s Vector 40 Occ=2.000000D+00 E=-3.689039D-01 MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.293913 9 O px 102 0.197827 12 C px - 79 0.186120 9 O px 57 -0.181931 7 C px - 30 -0.168776 4 C px 3 -0.163344 1 C px - 21 0.159174 3 C px 39 -0.154221 5 C px + 75 0.293914 9 O px 102 0.197828 12 C px + 79 0.186121 9 O px 57 -0.181933 7 C px + 30 -0.168777 4 C px 3 -0.163344 1 C px + 21 0.159176 3 C px 39 -0.154222 5 C px - Vector 41 Occ=2.000000D+00 E=-3.637006D-01 + Vector 41 Occ=2.000000D+00 E=-3.637007D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.273601 13 O pz 117 0.188416 13 O pz - 5 -0.186129 1 C pz 32 -0.186608 4 C pz - 112 -0.170167 13 O py 49 -0.158345 6 C py - 77 0.151323 9 O pz + 113 0.273602 13 O pz 117 0.188417 13 O pz + 5 -0.186129 1 C pz 32 -0.186609 4 C pz + 112 -0.170167 13 O py 49 -0.158344 6 C py + 77 0.151325 9 O pz Vector 42 Occ=2.000000D+00 E=-3.252035D-01 MO Center= -1.7D+00, 1.6D-01, -5.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.427627 10 O pz 68 -0.370693 8 O pz - 90 0.336118 10 O pz 72 -0.261573 8 O pz - 111 0.201949 13 O px + 86 0.427634 10 O pz 68 -0.370697 8 O pz + 90 0.336123 10 O pz 72 -0.261575 8 O pz + 111 0.201938 13 O px - Vector 43 Occ=2.000000D+00 E=-3.134439D-01 + Vector 43 Occ=2.000000D+00 E=-3.134436D-01 MO Center= 3.3D-01, 7.8D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.433127 13 O px 75 -0.342399 9 O px - 115 0.320761 13 O px 79 -0.242439 9 O px - 86 -0.206942 10 O pz 90 -0.151873 10 O pz + 111 0.433135 13 O px 75 -0.342402 9 O px + 115 0.320767 13 O px 79 -0.242441 9 O px + 86 -0.206931 10 O pz 90 -0.151865 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.883901D-01 + Vector 44 Occ=2.000000D+00 E=-2.883902D-01 MO Center= -1.7D+00, -1.5D-01, 3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.432158 8 O py 71 0.285051 8 O py - 66 -0.276883 8 O px 76 -0.276618 9 O py - 51 0.249579 6 C s 85 0.204156 10 O py - 98 0.199950 11 C py 89 0.196229 10 O py - 80 -0.178460 9 O py 87 -0.172566 10 O s + 67 0.432164 8 O py 71 0.285055 8 O py + 66 -0.276886 8 O px 76 -0.276606 9 O py + 51 0.249580 6 C s 85 0.204160 10 O py + 98 0.199952 11 C py 89 0.196232 10 O py + 80 -0.178452 9 O py 87 -0.172568 10 O s Vector 45 Occ=2.000000D+00 E=-2.843909D-01 MO Center= -2.1D-01, 9.4D-01, 7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.479673 9 O py 80 0.311614 9 O py - 67 0.245474 8 O py 42 -0.201379 5 C s - 114 0.181887 13 O s 71 0.165740 8 O py - 66 -0.158956 8 O px 107 0.151785 12 C py + 76 0.479682 9 O py 80 0.311620 9 O py + 67 0.245463 8 O py 42 -0.201382 5 C s + 114 0.181891 13 O s 71 0.165733 8 O py + 66 -0.158950 8 O px 107 0.151787 12 C py - Vector 46 Occ=2.000000D+00 E=-2.733486D-01 + Vector 46 Occ=2.000000D+00 E=-2.733488D-01 MO Center= 3.9D-01, -1.4D+00, -2.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317331 6 C pz 32 -0.288732 4 C pz - 14 -0.237083 2 C pz 54 0.231744 6 C pz - 5 0.229718 1 C pz 68 -0.220698 8 O pz - 36 -0.205154 4 C pz 18 -0.165604 2 C pz - 72 -0.161754 8 O pz + 50 -0.317331 6 C pz 32 0.288733 4 C pz + 14 0.237085 2 C pz 54 -0.231745 6 C pz + 5 -0.229720 1 C pz 68 0.220698 8 O pz + 36 0.205154 4 C pz 18 0.165606 2 C pz + 72 0.161754 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.606336D-01 + Vector 47 Occ=2.000000D+00 E=-2.606338D-01 MO Center= 7.5D-01, -9.3D-01, -3.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.292208 3 C pz 59 -0.287708 7 C pz - 113 0.245046 13 O pz 14 -0.220966 2 C pz + 113 0.245045 13 O pz 14 -0.220965 2 C pz 27 0.211737 3 C pz 117 0.200103 13 O pz 5 0.194706 1 C pz 63 -0.173829 7 C pz 18 -0.168520 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.436800D-02 + Vector 48 Occ=0.000000D+00 E=-6.436806D-02 MO Center= -4.1D-01, -1.1D+00, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.329735 11 C pz 36 0.317643 4 C pz - 54 0.280609 6 C pz 32 0.274701 4 C pz - 68 -0.274285 8 O pz 72 -0.263971 8 O pz + 95 0.329736 11 C pz 36 0.317644 4 C pz + 54 0.280610 6 C pz 32 0.274701 4 C pz + 68 -0.274286 8 O pz 72 -0.263972 8 O pz 9 -0.251236 1 C pz 99 0.245715 11 C pz - 59 -0.231322 7 C pz 63 -0.227308 7 C pz + 59 -0.231322 7 C pz 63 -0.227307 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.967531D-02 + Vector 49 Occ=0.000000D+00 E=-1.967518D-02 MO Center= 7.8D-01, -6.7D-01, 7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.380790 2 C pz 9 0.371695 1 C pz - 27 -0.338223 3 C pz 63 -0.304373 7 C pz - 14 0.287828 2 C pz 59 -0.286941 7 C pz - 5 0.281857 1 C pz 102 0.282803 12 C px - 23 -0.253874 3 C pz 106 0.250578 12 C px + 27 -0.338224 3 C pz 63 -0.304375 7 C pz + 14 0.287828 2 C pz 59 -0.286943 7 C pz + 5 0.281857 1 C pz 102 0.282801 12 C px + 23 -0.253876 3 C pz 106 0.250576 12 C px - Vector 50 Occ=0.000000D+00 E=-5.259002D-03 + Vector 50 Occ=0.000000D+00 E=-5.259527D-03 MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.484049 12 C px 106 0.406481 12 C px - 79 -0.342713 9 O px 75 -0.338657 9 O px - 129 0.321792 19 H s 133 -0.286874 21 H s - 27 0.228083 3 C pz 63 0.228706 7 C pz - 15 0.215985 2 C s 9 -0.202425 1 C pz + 102 0.484052 12 C px 106 0.406482 12 C px + 79 -0.342714 9 O px 75 -0.338659 9 O px + 129 0.321789 19 H s 133 -0.286877 21 H s + 27 0.228081 3 C pz 63 0.228704 7 C pz + 15 0.215984 2 C s 9 -0.202424 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.949572D-02 + Vector 51 Occ=0.000000D+00 E= 3.949574D-02 MO Center= -2.6D-01, -1.2D+00, -1.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.449345 4 C pz 95 -0.443093 11 C pz - 99 -0.427915 11 C pz 27 -0.327359 3 C pz - 54 0.320860 6 C pz 18 -0.310828 2 C pz - 32 0.288948 4 C pz 72 0.274038 8 O pz - 50 0.258900 6 C pz 68 0.252170 8 O pz + 36 0.449346 4 C pz 95 -0.443096 11 C pz + 99 -0.427917 11 C pz 27 -0.327359 3 C pz + 54 0.320859 6 C pz 18 -0.310828 2 C pz + 32 0.288948 4 C pz 72 0.274039 8 O pz + 50 0.258900 6 C pz 68 0.252171 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.939288D-02 + Vector 52 Occ=0.000000D+00 E= 5.939248D-02 MO Center= -2.5D+00, 1.1D+00, -2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.327376 14 H s 87 -0.825621 10 O s - 96 0.506331 11 C s 52 0.440464 6 C px + 96 0.506329 11 C s 52 0.440463 6 C px 88 0.441330 10 O px 60 -0.374268 7 C s - 42 -0.363027 5 C s 129 0.354448 19 H s - 51 -0.275112 6 C s 84 0.275210 10 O px + 42 -0.363025 5 C s 129 0.354447 19 H s + 51 -0.275114 6 C s 84 0.275210 10 O px - Vector 53 Occ=0.000000D+00 E= 8.477246D-02 + Vector 53 Occ=0.000000D+00 E= 8.477242D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 0.966988 18 H s 123 0.824806 16 H s - 33 -0.804078 4 C s 125 0.736428 17 H s - 24 -0.664565 3 C s 42 0.554305 5 C s - 121 0.497089 15 H s 15 -0.478508 2 C s + 33 -0.804078 4 C s 125 0.736430 17 H s + 24 -0.664566 3 C s 42 0.554302 5 C s + 121 0.497091 15 H s 15 -0.478509 2 C s 114 0.459563 13 O s 6 -0.438375 1 C s Vector 54 Occ=0.000000D+00 E= 1.107873D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.121115 5 C s 133 -1.127924 21 H s - 131 -0.974278 20 H s 129 -0.830732 19 H s - 105 -0.641439 12 C s 114 0.453344 13 O s - 123 -0.403142 16 H s 125 -0.403441 17 H s - 119 0.353991 14 H s 127 -0.321703 18 H s + 42 2.121113 5 C s 133 -1.127928 21 H s + 131 -0.974279 20 H s 129 -0.830723 19 H s + 105 -0.641443 12 C s 114 0.453345 13 O s + 123 -0.403142 16 H s 125 -0.403443 17 H s + 119 0.353990 14 H s 127 -0.321703 18 H s Vector 55 Occ=0.000000D+00 E= 1.280897D-01 MO Center= 7.6D-01, 2.4D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.019352 17 H s 133 -0.805380 21 H s - 129 -0.743075 19 H s 45 -0.708217 5 C pz + 125 1.019351 17 H s 133 -0.805376 21 H s + 129 -0.743084 19 H s 45 -0.708217 5 C pz 24 -0.703542 3 C s 114 -0.585046 13 O s - 131 0.553446 20 H s 26 0.492492 3 C py - 42 0.491726 5 C s 127 0.468863 18 H s + 131 0.553443 20 H s 26 0.492492 3 C py + 42 0.491730 5 C s 127 0.468860 18 H s Vector 56 Occ=0.000000D+00 E= 1.408256D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.268448 16 H s 24 1.013706 3 C s - 121 -0.956553 15 H s 15 -0.920378 2 C s - 125 -0.855422 17 H s 33 -0.653800 4 C s - 127 0.628990 18 H s 6 0.593496 1 C s - 7 -0.591141 1 C px 129 -0.513076 19 H s + 123 1.268449 16 H s 24 1.013703 3 C s + 121 -0.956554 15 H s 15 -0.920376 2 C s + 125 -0.855420 17 H s 33 -0.653800 4 C s + 127 0.628989 18 H s 6 0.593498 1 C s + 7 -0.591140 1 C px 129 -0.513082 19 H s - Vector 57 Occ=0.000000D+00 E= 1.509649D-01 + Vector 57 Occ=0.000000D+00 E= 1.509648D-01 MO Center= 4.5D-01, -5.8D-01, -1.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.761242 12 C s 131 -0.691009 20 H s - 54 0.512894 6 C pz 44 0.499652 5 C py - 33 0.480322 4 C s 9 -0.470429 1 C pz - 127 -0.461039 18 H s 27 0.416923 3 C pz - 36 -0.392051 4 C pz 18 0.364591 2 C pz + 105 0.761242 12 C s 131 -0.690995 20 H s + 54 0.512894 6 C pz 44 0.499644 5 C py + 33 0.480323 4 C s 9 -0.470430 1 C pz + 127 -0.461047 18 H s 27 0.416924 3 C pz + 36 -0.392050 4 C pz 18 0.364592 2 C pz Vector 58 Occ=0.000000D+00 E= 1.594858D-01 MO Center= 6.8D-01, 1.1D+00, 4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.300413 20 H s 6 -0.801209 1 C s - 127 -0.791469 18 H s 133 -0.783522 21 H s - 121 0.715792 15 H s 96 0.645050 11 C s - 45 -0.601425 5 C pz 44 -0.594055 5 C py - 15 -0.585889 2 C s 33 0.562085 4 C s + 131 1.300429 20 H s 6 -0.801205 1 C s + 127 -0.791461 18 H s 133 -0.783510 21 H s + 121 0.715791 15 H s 96 0.645047 11 C s + 45 -0.601434 5 C pz 44 -0.594065 5 C py + 15 -0.585887 2 C s 33 0.562076 4 C s Vector 59 Occ=0.000000D+00 E= 1.672420D-01 MO Center= 1.6D+00, 9.5D-02, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.368351 18 H s 123 -1.048754 16 H s - 129 1.038260 19 H s 16 0.920719 2 C px - 34 -0.900624 4 C px 43 0.845470 5 C px - 33 -0.827294 4 C s 133 -0.766667 21 H s - 6 0.761239 1 C s 125 -0.718811 17 H s + 127 1.368352 18 H s 123 -1.048751 16 H s + 129 1.038255 19 H s 16 0.920719 2 C px + 34 -0.900623 4 C px 43 0.845468 5 C px + 33 -0.827301 4 C s 133 -0.766665 21 H s + 6 0.761242 1 C s 125 -0.718809 17 H s Vector 60 Occ=0.000000D+00 E= 1.727529D-01 MO Center= 8.4D-01, 1.7D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.163969 19 H s 133 -1.004492 21 H s - 43 0.917733 5 C px 123 0.917149 16 H s - 127 -0.694317 18 H s 16 -0.689393 2 C px - 125 0.618290 17 H s 131 -0.590489 20 H s - 105 0.572429 12 C s 62 0.564803 7 C py + 129 1.163974 19 H s 133 -1.004504 21 H s + 43 0.917740 5 C px 123 0.917152 16 H s + 127 -0.694323 18 H s 16 -0.689394 2 C px + 125 0.618289 17 H s 131 -0.590469 20 H s + 105 0.572425 12 C s 62 0.564803 7 C py Vector 61 Occ=0.000000D+00 E= 1.836703D-01 MO Center= -2.1D-04, -1.4D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.421600 15 H s 125 -1.115081 17 H s - 15 -1.057900 2 C s 60 0.993717 7 C s - 105 0.993497 12 C s 24 0.905200 3 C s - 8 0.776946 1 C py 26 -0.765614 3 C py - 7 0.687941 1 C px 35 0.670961 4 C py + 121 1.421604 15 H s 125 -1.115083 17 H s + 15 -1.057896 2 C s 60 0.993718 7 C s + 105 0.993494 12 C s 24 0.905200 3 C s + 8 0.776949 1 C py 26 -0.765617 3 C py + 7 0.687942 1 C px 35 0.670962 4 C py Vector 62 Occ=0.000000D+00 E= 2.147728D-01 MO Center= -9.7D-01, -6.6D-02, -8.8D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.013987 11 C s 6 1.215740 1 C s - 105 1.084326 12 C s 52 0.874544 6 C px - 33 -0.790513 4 C s 121 -0.787501 15 H s - 51 -0.599133 6 C s 89 0.586567 10 O py - 87 -0.545796 10 O s 25 0.503720 3 C px + 96 2.013997 11 C s 6 1.215739 1 C s + 105 1.084305 12 C s 52 0.874540 6 C px + 33 -0.790515 4 C s 121 -0.787492 15 H s + 51 -0.599145 6 C s 89 0.586572 10 O py + 87 -0.545800 10 O s 25 0.503721 3 C px - Vector 63 Occ=0.000000D+00 E= 2.283546D-01 + Vector 63 Occ=0.000000D+00 E= 2.283544D-01 MO Center= 6.0D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.984711 12 C s 42 -1.305573 5 C s - 44 1.016358 5 C py 96 -0.980414 11 C s - 24 -0.844375 3 C s 45 -0.718575 5 C pz - 107 0.708973 12 C py 60 -0.573808 7 C s - 51 0.552328 6 C s 15 0.544059 2 C s + 105 1.984718 12 C s 42 -1.305576 5 C s + 44 1.016359 5 C py 96 -0.980392 11 C s + 24 -0.844376 3 C s 45 -0.718579 5 C pz + 107 0.708974 12 C py 60 -0.573800 7 C s + 51 0.552312 6 C s 15 0.544069 2 C s - Vector 64 Occ=0.000000D+00 E= 2.406354D-01 + Vector 64 Occ=0.000000D+00 E= 2.406352D-01 MO Center= 1.3D-01, -7.7D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.162461 7 C s 33 -1.046211 4 C s - 51 -1.003151 6 C s 16 0.986639 2 C px - 26 0.950401 3 C py 125 0.837156 17 H s - 62 -0.727943 7 C py 17 -0.680364 2 C py - 98 -0.667590 11 C py 69 -0.612756 8 O s + 60 2.162461 7 C s 33 -1.046214 4 C s + 51 -1.003154 6 C s 16 0.986637 2 C px + 26 0.950403 3 C py 125 0.837156 17 H s + 62 -0.727937 7 C py 17 -0.680365 2 C py + 98 -0.667593 11 C py 69 -0.612760 8 O s - Vector 65 Occ=0.000000D+00 E= 2.689445D-01 + Vector 65 Occ=0.000000D+00 E= 2.689442D-01 MO Center= 4.2D-01, 1.2D+00, 7.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.562779 12 C py 42 -1.438225 5 C s - 44 1.013291 5 C py 6 0.737564 1 C s - 53 0.734039 6 C py 78 0.704757 9 O s - 8 0.674880 1 C py 24 0.673637 3 C s - 45 -0.627082 5 C pz 123 0.599006 16 H s + 107 -1.562780 12 C py 42 1.438228 5 C s + 44 -1.013294 5 C py 6 -0.737553 1 C s + 53 -0.734037 6 C py 78 -0.704756 9 O s + 8 -0.674873 1 C py 24 -0.673638 3 C s + 45 0.627084 5 C pz 123 -0.599005 16 H s Vector 66 Occ=0.000000D+00 E= 2.807046D-01 MO Center= 1.7D-02, -1.2D+00, 4.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.991662 4 C s 6 -1.481472 1 C s - 25 -1.406447 3 C px 96 1.124892 11 C s - 17 1.012596 2 C py 34 -0.983954 4 C px - 69 -0.887872 8 O s 97 -0.862044 11 C px - 51 0.795053 6 C s 7 -0.618660 1 C px + 33 1.991669 4 C s 6 -1.481476 1 C s + 25 -1.406448 3 C px 96 1.124897 11 C s + 17 1.012598 2 C py 34 -0.983961 4 C px + 69 -0.887873 8 O s 97 -0.862043 11 C px + 51 0.795066 6 C s 7 -0.618662 1 C px - Vector 67 Occ=0.000000D+00 E= 3.125000D-01 + Vector 67 Occ=0.000000D+00 E= 3.124999D-01 MO Center= 6.2D-01, -4.2D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.334548 3 C s 108 1.492317 12 C pz - 78 -1.308479 9 O s 7 -1.295453 1 C px - 53 1.097810 6 C py 8 1.068781 1 C py - 26 1.024188 3 C py 35 0.933059 4 C py - 34 0.911665 4 C px 60 -0.842752 7 C s + 24 2.334498 3 C s 108 1.492358 12 C pz + 78 -1.308508 9 O s 7 -1.295419 1 C px + 53 1.097834 6 C py 8 1.068815 1 C py + 26 1.024163 3 C py 35 0.932999 4 C py + 34 0.911659 4 C px 60 -0.842763 7 C s Vector 68 Occ=0.000000D+00 E= 3.158544D-01 MO Center= 6.9D-01, -1.1D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.475688 2 C s 35 -1.515800 4 C py - 6 1.198484 1 C s 97 -1.142372 11 C px - 24 -1.085764 3 C s 16 -0.996929 2 C px - 61 -0.985560 7 C px 52 -0.940393 6 C px - 51 -0.918862 6 C s 8 0.912612 1 C py + 15 2.475723 2 C s 35 -1.515838 4 C py + 6 1.198493 1 C s 97 -1.142365 11 C px + 24 -1.085859 3 C s 16 -0.996929 2 C px + 61 -0.985576 7 C px 52 -0.940403 6 C px + 51 -0.918856 6 C s 8 0.912579 1 C py - Vector 69 Occ=0.000000D+00 E= 3.375034D-01 + Vector 69 Occ=0.000000D+00 E= 3.375031D-01 MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.207159 7 C s 108 1.903646 12 C pz - 51 1.544718 6 C s 8 -1.521881 1 C py - 53 -1.505324 6 C py 78 -1.293609 9 O s - 6 -1.116679 1 C s 24 -0.988177 3 C s - 17 -0.899312 2 C py 116 0.894540 13 O py + 60 2.207152 7 C s 108 1.903651 12 C pz + 51 1.544682 6 C s 8 -1.521880 1 C py + 53 -1.505336 6 C py 78 -1.293610 9 O s + 6 -1.116670 1 C s 24 -0.988190 3 C s + 17 -0.899293 2 C py 116 0.894541 13 O py - Vector 70 Occ=0.000000D+00 E= 3.597018D-01 + Vector 70 Occ=0.000000D+00 E= 3.597017D-01 MO Center= -3.5D-01, -6.9D-01, -8.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.919152 6 C s 97 -2.010073 11 C px - 33 -1.674784 4 C s 52 -1.486162 6 C px - 17 -1.446740 2 C py 96 -1.422964 11 C s - 61 1.135139 7 C px 53 0.870861 6 C py - 35 -0.673684 4 C py 98 0.635320 11 C py + 51 2.919156 6 C s 97 -2.010064 11 C px + 33 -1.674791 4 C s 52 -1.486165 6 C px + 17 -1.446749 2 C py 96 -1.422965 11 C s + 61 1.135140 7 C px 53 0.870844 6 C py + 35 -0.673687 4 C py 98 0.635333 11 C py - Vector 71 Occ=0.000000D+00 E= 3.941738D-01 + Vector 71 Occ=0.000000D+00 E= 3.941734D-01 MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.270405 1 C s 60 -2.174621 7 C s - 25 1.977011 3 C px 51 1.961935 6 C s - 98 -1.364450 11 C py 35 1.288881 4 C py - 69 -1.293315 8 O s 52 1.267558 6 C px - 61 1.176271 7 C px 15 -1.075298 2 C s + 6 2.270407 1 C s 60 -2.174627 7 C s + 25 1.977014 3 C px 51 1.961946 6 C s + 98 -1.364453 11 C py 35 1.288875 4 C py + 69 -1.293319 8 O s 52 1.267554 6 C px + 61 1.176278 7 C px 15 -1.075293 2 C s - Vector 72 Occ=0.000000D+00 E= 4.916366D-01 + Vector 72 Occ=0.000000D+00 E= 4.916365D-01 MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.473384 1 C s 53 2.371685 6 C py - 15 -2.312428 2 C s 24 -2.037735 3 C s - 33 2.014772 4 C s 8 1.774655 1 C py - 16 1.713994 2 C px 34 -1.698714 4 C px - 62 -1.662806 7 C py 61 1.520419 7 C px + 6 2.473364 1 C s 53 2.371657 6 C py + 15 -2.312413 2 C s 24 -2.037720 3 C s + 33 2.014757 4 C s 8 1.774632 1 C py + 16 1.713978 2 C px 34 -1.698697 4 C px + 62 -1.662791 7 C py 61 1.520400 7 C px - Vector 73 Occ=0.000000D+00 E= 4.992228D-01 + Vector 73 Occ=0.000000D+00 E= 4.992229D-01 MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.135987 6 C py 6 2.022283 1 C s - 15 -1.860804 2 C s 24 -1.685955 3 C s - 8 1.660304 1 C py 34 -1.629999 4 C px - 61 1.624198 7 C px 33 1.578400 4 C s - 16 1.482849 2 C px 26 -1.325414 3 C py + 53 2.136014 6 C py 6 2.022289 1 C s + 15 -1.860815 2 C s 24 -1.685963 3 C s + 8 1.660322 1 C py 34 -1.630011 4 C px + 61 1.624237 7 C px 33 1.578401 4 C s + 16 1.482864 2 C px 26 -1.325419 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125837D-01 + Vector 74 Occ=0.000000D+00 E= 5.125836D-01 MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.550043 6 C px 6 -1.303286 1 C s - 33 -1.289439 4 C s 7 -1.204783 1 C px - 60 -1.200916 7 C s 15 1.181609 2 C s - 35 -1.168772 4 C py 24 1.152076 3 C s - 62 1.062233 7 C py 61 0.964658 7 C px + 52 1.550030 6 C px 6 -1.303330 1 C s + 33 -1.289470 4 C s 7 -1.204779 1 C px + 60 -1.200930 7 C s 15 1.181648 2 C s + 35 -1.168754 4 C py 24 1.152107 3 C s + 62 1.062240 7 C py 61 0.964606 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265289728 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -20628,13 +20637,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02808574 y = -0.01733646 z = 0.08389305 + x = -0.02808196 y = -0.01733662 z = 0.08389041 moments of inertia (a.u.) ------------------ - 2476.302681791271 73.901553536913 62.299678378559 - 73.901553536913 1592.157142074698 -43.808939753436 - 62.299678378559 -43.808939753436 3668.658466901407 + 2476.302468439709 73.896524700906 62.293499120518 + 73.896524700906 1592.159843271144 -43.809867721250 + 62.293499120518 -43.809867721250 3668.661706217989 Multipole analysis of the density --------------------------------- @@ -20643,16 +20652,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.674909 -0.278261 -0.278261 1.231432 - 1 0 1 0 0.246814 -0.390625 -0.390625 1.028064 - 1 0 0 1 -0.781546 -3.443342 -3.443342 6.105137 + 1 1 0 0 0.674897 -0.278427 -0.278427 1.231750 + 1 0 1 0 0.246813 -0.390619 -0.390619 1.028050 + 1 0 0 1 -0.781536 -3.443227 -3.443227 6.104918 - 2 2 0 0 -51.920329 -400.676995 -400.676995 749.433661 - 2 1 1 0 -6.505314 22.262893 22.262893 -51.031099 - 2 1 0 1 0.225049 18.024765 18.024765 -35.824481 - 2 0 2 0 -44.759072 -660.044766 -660.044766 1275.330461 - 2 0 1 1 -2.925093 -6.367240 -6.367240 9.809388 - 2 0 0 2 -60.320829 -82.854881 -82.854881 105.388934 + 2 2 0 0 -51.920356 -400.677755 -400.677755 749.435153 + 2 1 1 0 -6.505386 22.261645 22.261645 -51.028676 + 2 1 0 1 0.224895 18.023102 18.023102 -35.821310 + 2 0 2 0 -44.759080 -660.044789 -660.044789 1275.330497 + 2 0 1 1 -2.925130 -6.367477 -6.367477 9.809824 + 2 0 0 2 -60.320832 -82.854753 -82.854753 105.388674 Parallel integral file used 506 records with 0 large values @@ -20673,27 +20682,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32854041 -2.31091009 0.21326313 - 2 C 6.0000 1.98368380 -0.87407606 -0.37775765 - 3 C 6.0000 0.89804406 -2.96850413 0.16448475 - 4 C 6.0000 2.05966424 -2.24737610 -0.13888013 - 5 C 6.0000 0.45134370 3.47919534 -0.28023893 - 6 C 6.0000 -0.43134352 -0.92683614 -0.03354961 - 7 C 6.0000 0.75304217 -0.21787883 -0.32208929 - 8 O 8.0000 -2.81125351 -1.02522604 0.28992008 - 9 O 8.0000 0.42844948 1.84839697 1.54128580 - 10 O 8.0000 -1.90262525 0.97658441 -0.28643924 - 11 C 6.0000 -1.79796975 -0.36549301 0.01631577 - 12 C 6.0000 0.52904602 2.12432499 0.35207718 - 13 O 8.0000 0.76915038 1.15506750 -0.63783975 - 14 H 1.0000 -2.84577677 1.24095464 -0.21715398 - 15 H 1.0000 -1.24277510 -2.84674420 0.43841165 - 16 H 1.0000 2.86649760 -0.29141174 -0.61186138 - 17 H 1.0000 0.94862540 -4.03400893 0.35933897 - 18 H 1.0000 3.02085299 -2.74823831 -0.18573657 - 19 H 1.0000 -0.38584475 3.49999055 -0.98463739 - 20 H 1.0000 0.30760297 4.23569983 0.49130860 - 21 H 1.0000 1.36573436 3.69071824 -0.84313778 + 1 C 6.0000 -0.32854229 -2.31091201 0.21325887 + 2 C 6.0000 1.98368165 -0.87407458 -0.37775353 + 3 C 6.0000 0.89804358 -2.96850371 0.16448536 + 4 C 6.0000 2.05966354 -2.24737401 -0.13887412 + 5 C 6.0000 0.45134152 3.47919517 -0.28024082 + 6 C 6.0000 -0.43134662 -0.92683804 -0.03355462 + 7 C 6.0000 0.75303909 -0.21787875 -0.32209077 + 8 O 8.0000 -2.81125768 -1.02522978 0.28990468 + 9 O 8.0000 0.42848641 1.84839887 1.54128806 + 10 O 8.0000 -1.90262653 0.97658542 -0.28643087 + 11 C 6.0000 -1.79797279 -0.36549531 0.01630984 + 12 C 6.0000 0.52905799 2.12432538 0.35207546 + 13 O 8.0000 0.76914485 1.15506645 -0.63784485 + 14 H 1.0000 -2.84577895 1.24095613 -0.21714221 + 15 H 1.0000 -1.24277743 -2.84674731 0.43840384 + 16 H 1.0000 2.86649541 -0.29140914 -0.61185371 + 17 H 1.0000 0.94862538 -4.03400882 0.35933873 + 18 H 1.0000 3.02085344 -2.74823425 -0.18572469 + 19 H 1.0000 -0.38585352 3.49998480 -0.98463138 + 20 H 1.0000 0.30760394 4.23569968 0.49130727 + 21 H 1.0000 1.36572710 3.69072268 -0.84314631 Atomic Mass ----------- @@ -20703,13 +20712,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.4653718771 + Effective nuclear repulsion energy (a.u.) 778.4650782564 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1461324953 1.0208650948 6.1674960204 + 1.1464320692 1.0208230988 6.1672752026 NWChem DFT Module @@ -20790,21 +20799,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1494.7 - Time prior to 1st pass: 1494.7 + Time after variat. SCF: 1411.4 + Time prior to 1st pass: 1411.4 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.957D+06 #integrals = 2.210D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66277 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -20813,21 +20822,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956094105 -1.43D+03 1.25D-04 1.42D-04 1513.2 - d= 0,ls=0.0,diis 2 -648.4956480334 -3.86D-05 2.38D-05 2.78D-06 1519.7 - d= 0,ls=0.0,diis 3 -648.4956479407 9.28D-08 1.39D-05 6.71D-06 1526.2 - d= 0,ls=0.0,diis 4 -648.4956485595 -6.19D-07 3.93D-06 2.90D-07 1532.7 + d= 0,ls=0.0,diis 1 -648.4956094053 -1.43D+03 1.25D-04 1.42D-04 1429.9 + d= 0,ls=0.0,diis 2 -648.4956480295 -3.86D-05 2.38D-05 2.78D-06 1435.6 + d= 0,ls=0.0,diis 3 -648.4956479355 9.40D-08 1.39D-05 6.73D-06 1441.3 + d= 0,ls=0.0,diis 4 -648.4956485559 -6.20D-07 3.93D-06 2.90D-07 1447.1 - Total DFT energy = -648.495648559497 - One electron energy = -2428.266276983818 - Coulomb energy = 1087.427611607894 - Exchange-Corr. energy = -86.122355060668 - Nuclear repulsion energy = 778.465371877095 + Total DFT energy = -648.495648555863 + One electron energy = -2428.265689005713 + Coulomb energy = 1087.427315803366 + Exchange-Corr. energy = -86.122353609934 + Nuclear repulsion energy = 778.465078256418 - Numeric. integr. density = 93.999969383499 + Numeric. integr. density = 93.999969383414 - Total iterative time = 38.0s + Total iterative time = 35.7s @@ -20844,35 +20853,35 @@ aspirin MO Center= -1.5D+00, 4.7D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.323381 10 O s 83 0.301270 10 O s - 92 0.211027 11 C s 65 0.200242 8 O s - 114 0.193065 13 O s 69 0.184173 8 O s - 110 0.159629 13 O s + 87 0.323384 10 O s 83 0.301273 10 O s + 92 0.211030 11 C s 65 0.200245 8 O s + 114 0.193058 13 O s 69 0.184176 8 O s + 110 0.159623 13 O s Vector 15 Occ=2.000000D+00 E=-1.113962D+00 MO Center= -3.6D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324981 13 O s 110 0.288857 13 O s - 74 0.214778 9 O s 78 0.209131 9 O s - 101 0.205361 12 C s 87 -0.172049 10 O s - 83 -0.159469 10 O s + 114 0.324988 13 O s 110 0.288862 13 O s + 74 0.214779 9 O s 78 0.209132 9 O s + 101 0.205363 12 C s 87 -0.172042 10 O s + 83 -0.159461 10 O s - Vector 16 Occ=2.000000D+00 E=-1.039998D+00 + Vector 16 Occ=2.000000D+00 E=-1.039997D+00 MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.351117 9 O s 114 0.352240 13 O s - 78 -0.347305 9 O s 110 0.279133 13 O s - 104 -0.217676 12 C pz 73 0.158977 9 O s + 74 0.351119 9 O s 114 -0.352237 13 O s + 78 0.347306 9 O s 110 -0.279131 13 O s + 104 0.217676 12 C pz 73 -0.158978 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030066D+00 + Vector 17 Occ=2.000000D+00 E=-1.030067D+00 MO Center= -2.3D+00, -2.1D-01, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377486 8 O s 65 0.351525 8 O s - 87 -0.351696 10 O s 83 -0.296899 10 O s - 94 -0.183541 11 C py 64 -0.161051 8 O s + 69 0.377485 8 O s 65 0.351524 8 O s + 87 -0.351697 10 O s 83 -0.296900 10 O s + 94 -0.183541 11 C py 64 -0.161050 8 O s Vector 18 Occ=2.000000D+00 E=-8.821212D-01 MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 @@ -20882,19 +20891,19 @@ aspirin 56 0.172458 7 C s 11 0.169387 2 C s 29 0.167800 4 C s 20 0.166925 3 C s - Vector 19 Occ=2.000000D+00 E=-7.920246D-01 + Vector 19 Occ=2.000000D+00 E=-7.920247D-01 MO Center= 5.9D-01, -8.0D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.227030 4 C s 47 -0.222645 6 C s - 20 0.166759 3 C s 33 0.161865 4 C s + 29 0.227030 4 C s 47 -0.222646 6 C s + 20 0.166758 3 C s 33 0.161865 4 C s - Vector 20 Occ=2.000000D+00 E=-7.860716D-01 + Vector 20 Occ=2.000000D+00 E=-7.860715D-01 MO Center= 5.3D-01, 1.3D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195192 1 C s 11 -0.190790 2 C s - 38 0.181514 5 C s 42 0.162856 5 C s + 38 0.181515 5 C s 42 0.162857 5 C s Vector 21 Occ=2.000000D+00 E=-7.512172D-01 MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 @@ -20903,53 +20912,53 @@ aspirin 38 0.261982 5 C s 42 0.240605 5 C s 20 -0.184955 3 C s 11 0.154808 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837504D-01 + Vector 22 Occ=2.000000D+00 E=-6.837503D-01 MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207911 11 C s 29 0.192654 4 C s - 96 0.171291 11 C s 84 0.168125 10 O px + 96 0.171291 11 C s 84 0.168124 10 O px 85 -0.162978 10 O py - Vector 23 Occ=2.000000D+00 E=-6.473209D-01 + Vector 23 Occ=2.000000D+00 E=-6.473210D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258718 13 O py 20 -0.174181 3 C s + 112 0.258718 13 O py 20 -0.174180 3 C s - Vector 24 Occ=2.000000D+00 E=-6.136175D-01 + Vector 24 Occ=2.000000D+00 E=-6.136173D-01 MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218094 7 C px 85 -0.178695 10 O py + 57 0.218094 7 C px 85 -0.178696 10 O py 48 -0.172814 6 C px 11 0.152565 2 C s Vector 25 Occ=2.000000D+00 E=-5.915898D-01 MO Center= 1.2D-01, -2.9D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.193215 13 O py 85 -0.189303 10 O py - 58 -0.183950 7 C py 94 0.175894 11 C py - 48 0.152204 6 C px + 112 -0.193215 13 O py 85 0.189303 10 O py + 58 0.183950 7 C py 94 -0.175893 11 C py + 48 -0.152204 6 C px - Vector 26 Occ=2.000000D+00 E=-5.320822D-01 + Vector 26 Occ=2.000000D+00 E=-5.320823D-01 MO Center= 1.4D-01, -1.0D+00, -8.5D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.195837 11 C py 22 0.194301 3 C py - 13 -0.185012 2 C py 85 -0.184334 10 O py - 124 -0.161120 17 H s 6 0.151282 1 C s - 48 0.150576 6 C px + 94 -0.195838 11 C py 22 -0.194301 3 C py + 13 0.185012 2 C py 85 0.184335 10 O py + 124 0.161120 17 H s 6 -0.151282 1 C s + 48 -0.150576 6 C px Vector 27 Occ=2.000000D+00 E=-5.099503D-01 MO Center= 2.7D-01, -7.7D-01, -2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.211701 8 O s 30 0.194988 4 C px - 57 -0.190794 7 C px 111 -0.170272 13 O px + 69 0.211701 8 O s 30 0.194989 4 C px + 57 -0.190794 7 C px 111 -0.170271 13 O px 4 -0.164814 1 C py 12 0.158303 2 C px - Vector 28 Occ=2.000000D+00 E=-4.986694D-01 + Vector 28 Occ=2.000000D+00 E=-4.986692D-01 MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -20958,446 +20967,446 @@ aspirin 105 0.172673 12 C s 78 -0.167716 9 O s 101 0.168050 12 C s - Vector 29 Occ=2.000000D+00 E=-4.864490D-01 + Vector 29 Occ=2.000000D+00 E=-4.864489D-01 MO Center= 4.4D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202843 4 C px 51 0.161747 6 C s + 30 0.202843 4 C px 51 0.161748 6 C s 85 -0.157756 10 O py 97 -0.158237 11 C px - 126 0.157232 18 H s 102 0.152666 12 C px - 113 0.150450 13 O pz + 126 0.157233 18 H s 102 0.152663 12 C px + 113 0.150449 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.730910D-01 + Vector 30 Occ=2.000000D+00 E=-4.730912D-01 MO Center= 3.9D-01, 7.4D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.289625 9 O s 77 0.253944 9 O pz - 113 -0.226958 13 O pz 51 0.159427 6 C s - 74 0.150462 9 O s + 78 0.289620 9 O s 77 0.253939 9 O pz + 113 -0.226956 13 O pz 51 0.159428 6 C s + 74 0.150459 9 O s Vector 31 Occ=2.000000D+00 E=-4.708938D-01 MO Center= -9.5D-01, -6.9D-01, 3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.254082 8 O s 84 0.241455 10 O px - 87 0.203669 10 O s 66 -0.197746 8 O px - 67 -0.189680 8 O py 31 -0.165512 4 C py - 21 0.156738 3 C px 57 0.156363 7 C px + 69 0.254083 8 O s 84 0.241454 10 O px + 87 0.203668 10 O s 66 -0.197748 8 O px + 67 -0.189681 8 O py 31 -0.165510 4 C py + 21 0.156736 3 C px 57 0.156359 7 C px 65 0.155148 8 O s 92 -0.153259 11 C s Vector 32 Occ=2.000000D+00 E=-4.602189D-01 MO Center= -2.3D-01, 9.9D-01, 3.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.222219 5 C px 102 0.196634 12 C px - 69 0.163320 8 O s 75 0.163781 9 O px - 86 -0.157591 10 O pz 95 -0.151253 11 C pz + 39 0.222222 5 C px 102 0.196637 12 C px + 69 0.163319 8 O s 75 0.163779 9 O px + 86 -0.157586 10 O pz 95 -0.151249 11 C pz - Vector 33 Occ=2.000000D+00 E=-4.534978D-01 + Vector 33 Occ=2.000000D+00 E=-4.534980D-01 MO Center= -1.2D+00, 5.6D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.278199 11 C pz 86 0.257844 10 O pz - 68 0.249287 8 O pz 90 0.164078 10 O pz - 99 0.156214 11 C pz + 95 0.278203 11 C pz 86 0.257847 10 O pz + 68 0.249289 8 O pz 90 0.164080 10 O pz + 99 0.156216 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501208D-01 + Vector 34 Occ=2.000000D+00 E=-4.501209D-01 MO Center= 5.7D-01, -8.5D-01, -2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230071 1 C py 12 0.223458 2 C px - 122 0.191239 16 H s 13 0.189979 2 C py - 3 0.170858 1 C px 49 -0.169145 6 C py - 120 -0.168194 15 H s + 4 0.230071 1 C py 12 0.223460 2 C px + 122 0.191240 16 H s 13 0.189980 2 C py + 3 0.170860 1 C px 49 -0.169144 6 C py + 120 -0.168195 15 H s Vector 35 Occ=2.000000D+00 E=-4.181265D-01 MO Center= 4.6D-01, 2.7D+00, 2.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.327668 5 C pz 130 0.257899 20 H s - 131 0.210216 20 H s 40 0.203698 5 C py + 41 0.327669 5 C pz 130 0.257900 20 H s + 131 0.210216 20 H s 40 0.203700 5 C py Vector 36 Occ=2.000000D+00 E=-4.087652D-01 MO Center= 4.6D-01, 5.3D-02, 2.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.274356 9 O pz 104 -0.196591 12 C pz - 113 0.195970 13 O pz 22 0.182734 3 C py - 81 0.153516 9 O pz + 77 0.274359 9 O pz 104 -0.196593 12 C pz + 113 0.195968 13 O pz 22 0.182732 3 C py + 81 0.153518 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.038843D-01 + Vector 37 Occ=2.000000D+00 E=-4.038842D-01 MO Center= -1.1D+00, 4.7D-01, -1.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.278717 8 O px 84 0.278168 10 O px - 53 -0.178460 6 C py 85 0.177765 10 O py - 87 0.176508 10 O s 97 0.171783 11 C px - 70 0.168309 8 O px 93 -0.158802 11 C px - 51 -0.155153 6 C s 88 0.150742 10 O px + 66 0.278716 8 O px 84 0.278169 10 O px + 53 -0.178460 6 C py 85 0.177764 10 O py + 87 0.176509 10 O s 97 0.171783 11 C px + 70 0.168308 8 O px 93 -0.158802 11 C px + 51 -0.155151 6 C s 88 0.150743 10 O px - Vector 38 Occ=2.000000D+00 E=-3.934794D-01 + Vector 38 Occ=2.000000D+00 E=-3.934796D-01 MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.248785 13 O px 39 -0.230015 5 C px - 21 -0.222346 3 C px 30 0.204779 4 C px + 111 0.248786 13 O px 39 -0.230018 5 C px + 21 -0.222346 3 C px 30 0.204778 4 C px 3 0.189154 1 C px 115 0.152056 13 O px - Vector 39 Occ=2.000000D+00 E=-3.835314D-01 + Vector 39 Occ=2.000000D+00 E=-3.835312D-01 MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.217049 4 C py 4 0.197707 1 C py - 22 -0.192561 3 C py 13 -0.166617 2 C py - 23 0.167389 3 C pz 14 0.162513 2 C pz - 124 0.162196 17 H s 125 0.150325 17 H s + 31 0.217049 4 C py 4 0.197706 1 C py + 22 -0.192560 3 C py 13 -0.166616 2 C py + 23 0.167390 3 C pz 14 0.162515 2 C pz + 124 0.162195 17 H s 125 0.150324 17 H s Vector 40 Occ=2.000000D+00 E=-3.688979D-01 MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.293627 9 O px 102 0.197870 12 C px - 79 0.185911 9 O px 57 -0.181758 7 C px + 75 0.293628 9 O px 102 0.197871 12 C px + 79 0.185912 9 O px 57 -0.181760 7 C px 30 -0.168419 4 C px 3 -0.163057 1 C px - 21 0.158439 3 C px 39 -0.153815 5 C px + 21 0.158441 3 C px 39 -0.153816 5 C px - Vector 41 Occ=2.000000D+00 E=-3.637123D-01 + Vector 41 Occ=2.000000D+00 E=-3.637125D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.273434 13 O pz 117 0.188327 13 O pz + 113 0.273435 13 O pz 117 0.188327 13 O pz 5 -0.186125 1 C pz 32 -0.186560 4 C pz - 112 -0.169935 13 O py 49 -0.158561 6 C py - 77 0.151171 9 O pz + 112 -0.169935 13 O py 49 -0.158559 6 C py + 77 0.151173 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.251836D-01 + Vector 42 Occ=2.000000D+00 E=-3.251835D-01 MO Center= -1.7D+00, 1.6D-01, -5.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.425774 10 O pz 68 -0.369715 8 O pz - 90 0.334728 10 O pz 72 -0.260878 8 O pz - 111 0.204603 13 O px + 86 0.425781 10 O pz 68 -0.369718 8 O pz + 90 0.334734 10 O pz 72 -0.260881 8 O pz + 111 0.204591 13 O px - Vector 43 Occ=2.000000D+00 E=-3.135472D-01 + Vector 43 Occ=2.000000D+00 E=-3.135468D-01 MO Center= 3.1D-01, 7.7D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.430888 13 O px 75 -0.342016 9 O px - 115 0.319122 13 O px 79 -0.242006 9 O px - 86 -0.209472 10 O pz 90 -0.153877 10 O pz + 111 0.430897 13 O px 75 -0.342020 9 O px + 115 0.319129 13 O px 79 -0.242009 9 O px + 86 -0.209461 10 O pz 90 -0.153868 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.883597D-01 + Vector 44 Occ=2.000000D+00 E=-2.883598D-01 MO Center= -1.7D+00, -1.4D-01, 3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.430880 8 O py 71 0.284177 8 O py - 76 -0.279076 9 O py 66 -0.276199 8 O px - 51 0.249275 6 C s 85 0.203326 10 O py - 98 0.199385 11 C py 89 0.195460 10 O py - 80 -0.180057 9 O py 87 -0.172167 10 O s + 67 0.430887 8 O py 71 0.284182 8 O py + 76 -0.279063 9 O py 66 -0.276203 8 O px + 51 0.249277 6 C s 85 0.203330 10 O py + 98 0.199388 11 C py 89 0.195464 10 O py + 80 -0.180049 9 O py 87 -0.172170 10 O s Vector 45 Occ=2.000000D+00 E=-2.843835D-01 MO Center= -2.2D-01, 9.3D-01, 7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.478076 9 O py 80 0.310607 9 O py - 67 0.247420 8 O py 42 -0.200923 5 C s - 114 0.180988 13 O s 71 0.167092 8 O py - 66 -0.159893 8 O px 107 0.151374 12 C py + 76 0.478085 9 O py 80 0.310613 9 O py + 67 0.247409 8 O py 42 -0.200926 5 C s + 114 0.180993 13 O s 71 0.167085 8 O py + 66 -0.159886 8 O px 107 0.151378 12 C py - Vector 46 Occ=2.000000D+00 E=-2.733297D-01 + Vector 46 Occ=2.000000D+00 E=-2.733298D-01 MO Center= 3.9D-01, -1.4D+00, -1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317110 6 C pz 32 -0.288484 4 C pz - 14 -0.236587 2 C pz 54 0.231412 6 C pz - 5 0.229493 1 C pz 68 -0.220857 8 O pz - 36 -0.204975 4 C pz 18 -0.165226 2 C pz - 72 -0.161822 8 O pz + 50 -0.317111 6 C pz 32 0.288485 4 C pz + 14 0.236588 2 C pz 54 -0.231414 6 C pz + 5 -0.229495 1 C pz 68 0.220857 8 O pz + 36 0.204975 4 C pz 18 0.165227 2 C pz + 72 0.161822 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.605957D-01 + Vector 47 Occ=2.000000D+00 E=-2.605960D-01 MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.292254 3 C pz 59 -0.287777 7 C pz - 113 0.245031 13 O pz 14 -0.221023 2 C pz + 113 0.245031 13 O pz 14 -0.221022 2 C pz 27 0.211754 3 C pz 117 0.200061 13 O pz 5 0.194573 1 C pz 63 -0.173896 7 C pz 18 -0.168556 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.436349D-02 + Vector 48 Occ=0.000000D+00 E=-6.436357D-02 MO Center= -4.1D-01, -1.1D+00, -1.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.329313 11 C pz 36 0.317638 4 C pz - 54 0.280235 6 C pz 32 0.274631 4 C pz - 68 -0.273946 8 O pz 72 -0.263605 8 O pz - 9 -0.251347 1 C pz 99 0.245535 11 C pz + 95 0.329314 11 C pz 36 0.317638 4 C pz + 54 0.280236 6 C pz 32 0.274631 4 C pz + 68 -0.273947 8 O pz 72 -0.263606 8 O pz + 9 -0.251347 1 C pz 99 0.245536 11 C pz 59 -0.231427 7 C pz 63 -0.227566 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.973508D-02 + Vector 49 Occ=0.000000D+00 E=-1.973499D-02 MO Center= 7.8D-01, -6.6D-01, 7.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.380561 2 C pz 9 0.371337 1 C pz - 27 -0.337585 3 C pz 63 -0.303643 7 C pz - 14 0.287618 2 C pz 59 -0.286260 7 C pz - 102 0.284014 12 C px 5 0.281630 1 C pz - 23 -0.253445 3 C pz 106 0.251616 12 C px + 18 0.380560 2 C pz 9 0.371337 1 C pz + 27 -0.337587 3 C pz 63 -0.303644 7 C pz + 14 0.287617 2 C pz 59 -0.286262 7 C pz + 102 0.284013 12 C px 5 0.281629 1 C pz + 23 -0.253446 3 C pz 106 0.251615 12 C px - Vector 50 Occ=0.000000D+00 E=-5.190526D-03 + Vector 50 Occ=0.000000D+00 E=-5.191192D-03 MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.482953 12 C px 106 0.405690 12 C px - 79 -0.341962 9 O px 75 -0.337905 9 O px - 129 0.322007 19 H s 133 -0.285679 21 H s - 27 0.229175 3 C pz 63 0.229692 7 C pz - 15 0.216032 2 C s 9 -0.203196 1 C pz + 102 0.482956 12 C px 106 0.405691 12 C px + 79 -0.341963 9 O px 75 -0.337906 9 O px + 129 0.322003 19 H s 133 -0.285681 21 H s + 27 0.229173 3 C pz 63 0.229690 7 C pz + 15 0.216031 2 C s 9 -0.203196 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.952958D-02 + Vector 51 Occ=0.000000D+00 E= 3.952967D-02 MO Center= -2.6D-01, -1.2D+00, -1.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.449172 4 C pz 95 -0.442406 11 C pz - 99 -0.427358 11 C pz 27 -0.327095 3 C pz - 54 0.321428 6 C pz 18 -0.311135 2 C pz - 32 0.288847 4 C pz 72 0.273690 8 O pz - 50 0.258809 6 C pz 68 0.251864 8 O pz + 36 0.449174 4 C pz 95 -0.442408 11 C pz + 99 -0.427360 11 C pz 27 -0.327096 3 C pz + 54 0.321426 6 C pz 18 -0.311135 2 C pz + 32 0.288847 4 C pz 72 0.273691 8 O pz + 50 0.258809 6 C pz 68 0.251865 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.946534D-02 + Vector 52 Occ=0.000000D+00 E= 5.946488D-02 MO Center= -2.5D+00, 1.1D+00, -2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.327362 14 H s 87 -0.825455 10 O s - 96 0.506270 11 C s 52 0.440562 6 C px - 88 0.441372 10 O px 60 -0.373910 7 C s - 42 -0.363780 5 C s 129 0.354719 19 H s - 51 -0.275015 6 C s 84 0.275212 10 O px + 119 1.327362 14 H s 87 -0.825454 10 O s + 96 0.506267 11 C s 52 0.440560 6 C px + 88 0.441373 10 O px 60 -0.373909 7 C s + 42 -0.363778 5 C s 129 0.354718 19 H s + 51 -0.275017 6 C s 84 0.275213 10 O px - Vector 53 Occ=0.000000D+00 E= 8.479032D-02 + Vector 53 Occ=0.000000D+00 E= 8.479028D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.967809 18 H s 123 0.825184 16 H s - 33 -0.804772 4 C s 125 0.736815 17 H s - 24 -0.664694 3 C s 42 0.553685 5 C s - 121 0.496810 15 H s 15 -0.478281 2 C s - 114 0.459210 13 O s 6 -0.438381 1 C s + 127 0.967810 18 H s 123 0.825184 16 H s + 33 -0.804773 4 C s 125 0.736818 17 H s + 24 -0.664696 3 C s 42 0.553680 5 C s + 121 0.496813 15 H s 15 -0.478282 2 C s + 114 0.459209 13 O s 6 -0.438382 1 C s Vector 54 Occ=0.000000D+00 E= 1.107695D-01 MO Center= 6.1D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.122712 5 C s 133 -1.126938 21 H s - 131 -0.973693 20 H s 129 -0.834697 19 H s - 105 -0.641180 12 C s 114 0.453008 13 O s - 123 -0.403161 16 H s 125 -0.401393 17 H s - 119 0.354263 14 H s 127 -0.320360 18 H s + 42 2.122711 5 C s 133 -1.126943 21 H s + 131 -0.973693 20 H s 129 -0.834690 19 H s + 105 -0.641186 12 C s 114 0.453009 13 O s + 123 -0.403161 16 H s 125 -0.401392 17 H s + 119 0.354261 14 H s 127 -0.320357 18 H s Vector 55 Occ=0.000000D+00 E= 1.280933D-01 MO Center= 7.6D-01, 2.5D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.019305 17 H s 133 -0.806516 21 H s - 129 -0.739638 19 H s 45 -0.708757 5 C pz - 24 -0.702704 3 C s 114 -0.585926 13 O s - 131 0.557462 20 H s 26 0.492614 3 C py - 42 0.487511 5 C s 127 0.468909 18 H s + 125 1.019302 17 H s 133 -0.806511 21 H s + 129 -0.739644 19 H s 45 -0.708759 5 C pz + 24 -0.702703 3 C s 114 -0.585927 13 O s + 131 0.557463 20 H s 26 0.492613 3 C py + 42 0.487511 5 C s 127 0.468906 18 H s - Vector 56 Occ=0.000000D+00 E= 1.408291D-01 + Vector 56 Occ=0.000000D+00 E= 1.408290D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.267398 16 H s 24 1.014410 3 C s - 121 -0.955645 15 H s 15 -0.920856 2 C s - 125 -0.856657 17 H s 33 -0.653312 4 C s - 127 0.629476 18 H s 6 0.592806 1 C s - 7 -0.591092 1 C px 129 -0.511400 19 H s + 123 1.267399 16 H s 24 1.014407 3 C s + 121 -0.955646 15 H s 15 -0.920854 2 C s + 125 -0.856656 17 H s 33 -0.653311 4 C s + 127 0.629475 18 H s 6 0.592807 1 C s + 7 -0.591091 1 C px 129 -0.511405 19 H s - Vector 57 Occ=0.000000D+00 E= 1.509923D-01 + Vector 57 Occ=0.000000D+00 E= 1.509921D-01 MO Center= 4.5D-01, -5.8D-01, -9.3D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.761066 12 C s 131 -0.691926 20 H s - 54 0.513104 6 C pz 44 0.500952 5 C py - 33 0.480290 4 C s 9 -0.470610 1 C pz - 127 -0.459102 18 H s 27 0.416784 3 C pz - 36 -0.392388 4 C pz 18 0.364394 2 C pz + 105 0.761066 12 C s 131 -0.691907 20 H s + 54 0.513105 6 C pz 44 0.500944 5 C py + 33 0.480292 4 C s 9 -0.470611 1 C pz + 127 -0.459110 18 H s 27 0.416786 3 C pz + 36 -0.392388 4 C pz 18 0.364395 2 C pz Vector 58 Occ=0.000000D+00 E= 1.594897D-01 MO Center= 6.8D-01, 1.1D+00, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.297362 20 H s 6 -0.800158 1 C s - 127 -0.789726 18 H s 133 -0.787548 21 H s - 121 0.715645 15 H s 96 0.645571 11 C s - 45 -0.598646 5 C pz 44 -0.593141 5 C py - 15 -0.585321 2 C s 33 0.561516 4 C s + 131 1.297381 20 H s 6 -0.800150 1 C s + 127 -0.789711 18 H s 133 -0.787536 21 H s + 121 0.715644 15 H s 96 0.645567 11 C s + 45 -0.598655 5 C pz 44 -0.593154 5 C py + 15 -0.585316 2 C s 33 0.561503 4 C s Vector 59 Occ=0.000000D+00 E= 1.672371D-01 MO Center= 1.6D+00, 8.8D-02, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.371817 18 H s 123 -1.052385 16 H s - 129 1.038685 19 H s 16 0.922990 2 C px - 34 -0.903110 4 C px 43 0.844383 5 C px - 33 -0.827396 4 C s 6 0.761922 1 C s - 133 -0.765499 21 H s 125 -0.720232 17 H s + 127 1.371824 18 H s 123 -1.052385 16 H s + 129 1.038679 19 H s 16 0.922992 2 C px + 34 -0.903114 4 C px 43 0.844381 5 C px + 33 -0.827406 4 C s 6 0.761927 1 C s + 133 -0.765494 21 H s 125 -0.720231 17 H s - Vector 60 Occ=0.000000D+00 E= 1.727388D-01 + Vector 60 Occ=0.000000D+00 E= 1.727387D-01 MO Center= 8.3D-01, 1.7D+00, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.162707 19 H s 133 -1.003541 21 H s - 43 0.917674 5 C px 123 0.915536 16 H s - 127 -0.691718 18 H s 16 -0.687888 2 C px - 125 0.616510 17 H s 131 -0.595062 20 H s - 105 0.575072 12 C s 62 0.563689 7 C py + 129 1.162711 19 H s 133 -1.003557 21 H s + 43 0.917685 5 C px 123 0.915538 16 H s + 127 -0.691722 18 H s 16 -0.687886 2 C px + 125 0.616504 17 H s 131 -0.595040 20 H s + 105 0.575071 12 C s 62 0.563686 7 C py - Vector 61 Occ=0.000000D+00 E= 1.836571D-01 - MO Center= -9.1D-04, -1.4D+00, 2.3D-01, r^2= 1.1D+01 + Vector 61 Occ=0.000000D+00 E= 1.836570D-01 + MO Center= -9.2D-04, -1.4D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.421566 15 H s 125 -1.113696 17 H s - 15 -1.058615 2 C s 60 0.991918 7 C s - 105 0.993913 12 C s 24 0.904809 3 C s - 8 0.776033 1 C py 26 -0.764513 3 C py - 7 0.687952 1 C px 35 0.670101 4 C py + 121 1.421573 15 H s 125 -1.113698 17 H s + 15 -1.058609 2 C s 60 0.991917 7 C s + 105 0.993907 12 C s 24 0.904808 3 C s + 8 0.776037 1 C py 26 -0.764515 3 C py + 7 0.687955 1 C px 35 0.670100 4 C py - Vector 62 Occ=0.000000D+00 E= 2.147968D-01 + Vector 62 Occ=0.000000D+00 E= 2.147969D-01 MO Center= -9.6D-01, -5.9D-02, -9.7D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.009304 11 C s 6 1.215809 1 C s - 105 1.092070 12 C s 52 0.875443 6 C px - 33 -0.788129 4 C s 121 -0.787375 15 H s - 51 -0.594636 6 C s 89 0.585086 10 O py - 87 -0.545305 10 O s 25 0.503085 3 C px + 96 2.009309 11 C s 6 1.215807 1 C s + 105 1.092055 12 C s 52 0.875439 6 C px + 33 -0.788128 4 C s 121 -0.787362 15 H s + 51 -0.594645 6 C s 89 0.585090 10 O py + 87 -0.545309 10 O s 25 0.503085 3 C px - Vector 63 Occ=0.000000D+00 E= 2.284108D-01 + Vector 63 Occ=0.000000D+00 E= 2.284106D-01 MO Center= 5.3D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.980114 12 C s 42 -1.304859 5 C s - 44 1.015577 5 C py 96 -0.988831 11 C s - 24 -0.843432 3 C s 45 -0.717358 5 C pz - 107 0.709765 12 C py 60 -0.574119 7 C s - 51 0.557614 6 C s 15 0.540546 2 C s + 105 1.980116 12 C s 42 -1.304862 5 C s + 44 1.015578 5 C py 96 -0.988815 11 C s + 24 -0.843433 3 C s 45 -0.717362 5 C pz + 107 0.709769 12 C py 60 -0.574109 7 C s + 51 0.557600 6 C s 15 0.540555 2 C s - Vector 64 Occ=0.000000D+00 E= 2.407322D-01 + Vector 64 Occ=0.000000D+00 E= 2.407321D-01 MO Center= 1.3D-01, -7.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.161540 7 C s 33 -1.048426 4 C s - 51 -1.004467 6 C s 16 0.986562 2 C px - 26 0.950425 3 C py 125 0.836739 17 H s - 62 -0.729237 7 C py 17 -0.681644 2 C py - 98 -0.665277 11 C py 69 -0.613068 8 O s + 60 2.161539 7 C s 33 -1.048432 4 C s + 51 -1.004473 6 C s 16 0.986560 2 C px + 26 0.950427 3 C py 125 0.836738 17 H s + 62 -0.729231 7 C py 17 -0.681649 2 C py + 98 -0.665278 11 C py 69 -0.613075 8 O s - Vector 65 Occ=0.000000D+00 E= 2.689859D-01 + Vector 65 Occ=0.000000D+00 E= 2.689856D-01 MO Center= 4.1D-01, 1.2D+00, 8.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.562287 12 C py 42 -1.437010 5 C s - 44 1.012578 5 C py 6 0.737557 1 C s - 53 0.733672 6 C py 78 0.706624 9 O s - 8 0.676380 1 C py 24 0.672186 3 C s - 45 -0.625324 5 C pz 123 0.599256 16 H s + 107 -1.562288 12 C py 42 1.437014 5 C s + 44 -1.012581 5 C py 6 -0.737541 1 C s + 53 -0.733668 6 C py 78 -0.706627 9 O s + 8 -0.676372 1 C py 24 -0.672185 3 C s + 45 0.625323 5 C pz 123 -0.599255 16 H s - Vector 66 Occ=0.000000D+00 E= 2.807390D-01 + Vector 66 Occ=0.000000D+00 E= 2.807391D-01 MO Center= 1.7D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.992570 4 C s 6 -1.483038 1 C s - 25 -1.407471 3 C px 96 1.125328 11 C s - 17 1.013237 2 C py 34 -0.983886 4 C px - 69 -0.888007 8 O s 97 -0.862149 11 C px - 51 0.794334 6 C s 7 -0.618856 1 C px + 33 1.992581 4 C s 6 -1.483047 1 C s + 25 -1.407474 3 C px 96 1.125337 11 C s + 17 1.013243 2 C py 34 -0.983896 4 C px + 69 -0.888009 8 O s 97 -0.862148 11 C px + 51 0.794353 6 C s 7 -0.618860 1 C px - Vector 67 Occ=0.000000D+00 E= 3.125155D-01 + Vector 67 Occ=0.000000D+00 E= 3.125153D-01 MO Center= 6.4D-01, -4.5D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.352384 3 C s 108 1.477122 12 C pz - 7 -1.308319 1 C px 78 -1.296449 9 O s - 53 1.089079 6 C py 8 1.058548 1 C py - 26 1.032119 3 C py 35 0.954253 4 C py - 34 0.913457 4 C px 60 -0.842257 7 C s + 24 2.352345 3 C s 108 1.477157 12 C pz + 7 -1.308293 1 C px 78 -1.296473 9 O s + 53 1.089099 6 C py 8 1.058578 1 C py + 26 1.032097 3 C py 35 0.954203 4 C py + 34 0.913452 4 C px 60 -0.842269 7 C s Vector 68 Occ=0.000000D+00 E= 3.157819D-01 MO Center= 6.8D-01, -1.1D+00, -4.4D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.464959 2 C s 35 -1.501891 4 C py - 6 1.195340 1 C s 97 -1.144075 11 C px - 24 -1.053293 3 C s 16 -0.998379 2 C px - 61 -0.982579 7 C px 52 -0.936749 6 C px - 8 0.925786 1 C py 51 -0.924132 6 C s + 15 2.464993 2 C s 35 -1.501922 4 C py + 6 1.195348 1 C s 97 -1.144069 11 C px + 24 -1.053376 3 C s 16 -0.998382 2 C px + 61 -0.982599 7 C px 52 -0.936757 6 C px + 8 0.925762 1 C py 51 -0.924134 6 C s - Vector 69 Occ=0.000000D+00 E= 3.375947D-01 + Vector 69 Occ=0.000000D+00 E= 3.375945D-01 MO Center= 3.8D-01, 2.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.209426 7 C s 108 1.903287 12 C pz - 51 1.553358 6 C s 8 -1.520772 1 C py - 53 -1.500704 6 C py 78 -1.293232 9 O s - 6 -1.118036 1 C s 24 -0.982738 3 C s - 17 -0.904060 2 C py 116 0.895092 13 O py + 60 2.209420 7 C s 108 1.903294 12 C pz + 51 1.553319 6 C s 8 -1.520769 1 C py + 53 -1.500715 6 C py 78 -1.293234 9 O s + 6 -1.118024 1 C s 24 -0.982750 3 C s + 17 -0.904041 2 C py 116 0.895095 13 O py Vector 70 Occ=0.000000D+00 E= 3.598624D-01 MO Center= -3.5D-01, -6.9D-01, -8.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.920371 6 C s 97 -2.016581 11 C px - 33 -1.673892 4 C s 52 -1.486415 6 C px - 17 -1.443636 2 C py 96 -1.425176 11 C s - 61 1.135798 7 C px 53 0.880628 6 C py - 35 -0.671653 4 C py 98 0.631084 11 C py + 51 2.920378 6 C s 97 -2.016577 11 C px + 33 -1.673900 4 C s 52 -1.486421 6 C px + 17 -1.443645 2 C py 96 -1.425181 11 C s + 61 1.135800 7 C px 53 0.880618 6 C py + 35 -0.671655 4 C py 98 0.631095 11 C py - Vector 71 Occ=0.000000D+00 E= 3.942496D-01 + Vector 71 Occ=0.000000D+00 E= 3.942493D-01 MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.271913 1 C s 60 -2.173583 7 C s - 25 1.974036 3 C px 51 1.952739 6 C s - 98 -1.365506 11 C py 35 1.290400 4 C py - 69 -1.292709 8 O s 52 1.270422 6 C px - 61 1.174174 7 C px 15 -1.076103 2 C s + 6 2.271920 1 C s 60 -2.173590 7 C s + 25 1.974035 3 C px 51 1.952741 6 C s + 98 -1.365513 11 C py 35 1.290394 4 C py + 69 -1.292716 8 O s 52 1.270419 6 C px + 61 1.174180 7 C px 15 -1.076097 2 C s - Vector 72 Occ=0.000000D+00 E= 4.916626D-01 + Vector 72 Occ=0.000000D+00 E= 4.916625D-01 MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.477843 1 C s 53 2.379028 6 C py - 15 -2.315449 2 C s 24 -2.043384 3 C s - 33 2.019828 4 C s 8 1.782285 1 C py - 16 1.718379 2 C px 34 -1.704919 4 C px - 62 -1.665982 7 C py 61 1.525748 7 C px + 6 2.477819 1 C s 53 2.378999 6 C py + 15 -2.315431 2 C s 24 -2.043371 3 C s + 33 2.019814 4 C s 8 1.782264 1 C py + 16 1.718362 2 C px 34 -1.704905 4 C px + 62 -1.665965 7 C py 61 1.525729 7 C px - Vector 73 Occ=0.000000D+00 E= 4.991441D-01 + Vector 73 Occ=0.000000D+00 E= 4.991440D-01 MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.125672 6 C py 6 2.011500 1 C s - 15 -1.849006 2 C s 24 -1.678159 3 C s - 8 1.654405 1 C py 34 -1.624124 4 C px - 61 1.615999 7 C px 33 1.571074 4 C s - 16 1.474907 2 C px 26 -1.319295 3 C py + 53 2.125695 6 C py 6 2.011489 1 C s + 15 -1.849001 2 C s 24 -1.678157 3 C s + 8 1.654421 1 C py 34 -1.624131 4 C px + 61 1.616045 7 C px 33 1.571062 4 C s + 16 1.474917 2 C px 26 -1.319291 3 C py - Vector 74 Occ=0.000000D+00 E= 5.125886D-01 + Vector 74 Occ=0.000000D+00 E= 5.125883D-01 MO Center= 2.0D-01, 2.1D-01, 1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.557994 6 C px 6 -1.303936 1 C s - 33 -1.291553 4 C s 7 -1.210140 1 C px - 60 -1.200035 7 C s 15 1.183451 2 C s - 35 -1.174729 4 C py 24 1.154167 3 C s - 62 1.068537 7 C py 61 0.972688 7 C px + 52 1.557984 6 C px 6 -1.304002 1 C s + 33 -1.291601 4 C s 7 -1.210140 1 C px + 60 -1.200053 7 C s 15 1.183511 2 C s + 35 -1.174708 4 C py 24 1.154216 3 C s + 62 1.068556 7 C py 61 0.972621 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265289728 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -21410,31 +21419,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02909948 y = -0.01742410 z = 0.08464084 + x = -0.02909593 y = -0.01742460 z = 0.08463818 moments of inertia (a.u.) ------------------ - 2476.654277146031 74.930830643500 63.870514496325 - 74.930830643500 1591.461468465962 -43.476292305024 - 63.870514496325 -43.476292305024 3667.971547213806 + 2476.654789750856 74.924769652201 63.863994265931 + 74.924769652201 1591.464541968887 -43.477069468680 + 63.863994265931 -43.477069468680 3667.975645515012 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.678303 -0.233915 -0.233915 1.146132 - 1 0 1 0 0.247075 -0.386895 -0.386895 1.020865 - 1 0 0 1 -0.785059 -3.476278 -3.476278 6.167496 + 1 1 0 0 0.678291 -0.234071 -0.234071 1.146432 + 1 0 1 0 0.247073 -0.386875 -0.386875 1.020823 + 1 0 0 1 -0.785051 -3.476163 -3.476163 6.167275 - 2 2 0 0 -51.912729 -400.465720 -400.465720 749.018711 - 2 1 1 0 -6.483738 22.510730 22.510730 -51.505199 - 2 1 0 1 0.267287 18.446027 18.446027 -36.624768 - 2 0 2 0 -44.760054 -660.100420 -660.100420 1275.440786 - 2 0 1 1 -2.913945 -6.282914 -6.282914 9.651882 - 2 0 0 2 -60.327319 -82.908381 -82.908381 105.489443 + 2 2 0 0 -51.912751 -400.466551 -400.466551 749.020351 + 2 1 1 0 -6.483807 22.509202 22.509202 -51.502212 + 2 1 0 1 0.267134 18.444272 18.444272 -36.621410 + 2 0 2 0 -44.760063 -660.100607 -660.100607 1275.441150 + 2 0 1 1 -2.913981 -6.283112 -6.283112 9.652244 + 2 0 0 2 -60.327335 -82.908283 -82.908283 105.489231 Parallel integral file used 506 records with 0 large values @@ -21458,39 +21467,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.620851 -4.366987 0.403009 -0.000243 -0.000158 0.000096 - 2 C 3.748619 -1.651764 -0.713858 -0.000111 -0.000288 0.000139 - 3 C 1.697057 -5.609659 0.310831 0.000327 0.000321 -0.000206 - 4 C 3.892201 -4.246925 -0.262445 -0.000151 -0.000096 0.000070 - 5 C 0.852916 6.574726 -0.529575 0.000237 -0.000126 -0.000214 - 6 C -0.815121 -1.751466 -0.063400 -0.000576 -0.000345 0.000470 - 7 C 1.423043 -0.411731 -0.608661 0.000408 0.000534 -0.000508 - 8 O -5.312499 -1.937396 0.547870 0.000085 0.000020 -0.000116 - 9 O 0.809652 3.492964 2.912608 0.000090 0.000119 0.000161 - 10 O -3.595440 1.845477 -0.541292 0.000064 -0.000145 0.000307 - 11 C -3.397670 -0.690682 0.030832 0.000360 0.000037 -0.000199 - 12 C 0.999752 4.014392 0.665329 -0.000158 -0.000330 -0.000351 - 13 O 1.453483 2.182761 -1.205342 -0.000167 -0.000066 0.000301 - 14 H -5.377738 2.345064 -0.410362 -0.000082 0.000016 -0.000128 - 15 H -2.348504 -5.379567 0.828478 -0.000033 0.000176 -0.000035 - 16 H 5.416895 -0.550688 -1.156250 0.000012 0.000101 -0.000086 - 17 H 1.792642 -7.623172 0.679052 -0.000058 -0.000086 0.000139 - 18 H 5.708584 -5.193417 -0.350991 0.000088 0.000076 -0.000108 - 19 H -0.729141 6.614023 -1.860695 -0.000153 0.000056 0.000102 - 20 H 0.581285 8.004312 0.928439 -0.000122 0.000072 -0.000086 - 21 H 2.580864 6.974446 -1.593299 0.000183 0.000109 0.000252 + 1 C -0.620855 -4.366990 0.403001 -0.000243 -0.000158 0.000096 + 2 C 3.748615 -1.651761 -0.713851 -0.000111 -0.000288 0.000139 + 3 C 1.697056 -5.609659 0.310832 0.000327 0.000322 -0.000207 + 4 C 3.892200 -4.246921 -0.262434 -0.000151 -0.000096 0.000070 + 5 C 0.852912 6.574726 -0.529578 0.000237 -0.000125 -0.000214 + 6 C -0.815127 -1.751470 -0.063409 -0.000576 -0.000345 0.000469 + 7 C 1.423038 -0.411731 -0.608663 0.000408 0.000535 -0.000508 + 8 O -5.312507 -1.937403 0.547840 0.000085 0.000021 -0.000117 + 9 O 0.809722 3.492967 2.912612 0.000090 0.000119 0.000163 + 10 O -3.595443 1.845479 -0.541276 0.000065 -0.000146 0.000306 + 11 C -3.397676 -0.690686 0.030821 0.000360 0.000037 -0.000199 + 12 C 0.999775 4.014393 0.665326 -0.000158 -0.000329 -0.000353 + 13 O 1.453473 2.182759 -1.205352 -0.000167 -0.000066 0.000301 + 14 H -5.377742 2.345067 -0.410339 -0.000083 0.000016 -0.000128 + 15 H -2.348509 -5.379572 0.828463 -0.000034 0.000176 -0.000035 + 16 H 5.416891 -0.550683 -1.156236 0.000012 0.000101 -0.000086 + 17 H 1.792642 -7.623171 0.679052 -0.000058 -0.000086 0.000139 + 18 H 5.708585 -5.193410 -0.350969 0.000088 0.000076 -0.000107 + 19 H -0.729157 6.614012 -1.860684 -0.000153 0.000056 0.000103 + 20 H 0.581287 8.004312 0.928436 -0.000122 0.000072 -0.000086 + 21 H 2.580850 6.974455 -1.593316 0.000183 0.000109 0.000252 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.55 | + | CPU | 0.08 | 15.74 | ---------------------------------------- - | WALL | 0.07 | 17.55 | + | WALL | 0.08 | 15.90 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -648.49564856 -9.1D-06 0.00043 0.00009 0.01135 0.05478 1585.2 +@ 13 -648.49564856 -9.1D-06 0.00043 0.00009 0.01134 0.05471 1580.9 ok ok @@ -21523,78 +21532,78 @@ rate(mb/s): 0.00e+00 0.00e+00 19 Stretch 10 11 1.37978 -0.00016 20 Stretch 10 14 0.98195 0.00007 21 Stretch 12 13 1.40607 -0.00018 - 22 Bend 1 3 4 119.66964 0.00007 - 23 Bend 1 3 17 119.92001 -0.00008 - 24 Bend 1 6 7 117.91665 0.00001 - 25 Bend 1 6 11 115.74413 0.00005 + 22 Bend 1 3 4 119.66966 0.00007 + 23 Bend 1 3 17 119.91998 -0.00008 + 24 Bend 1 6 7 117.91666 0.00001 + 25 Bend 1 6 11 115.74417 0.00005 26 Bend 2 4 3 119.89804 0.00003 27 Bend 2 4 18 119.67024 -0.00008 - 28 Bend 2 7 6 120.81846 -0.00009 - 29 Bend 2 7 13 116.04796 0.00003 - 30 Bend 3 1 6 121.44889 -0.00009 - 31 Bend 3 1 15 121.13258 0.00014 + 28 Bend 2 7 6 120.81842 -0.00009 + 29 Bend 2 7 13 116.04803 0.00003 + 30 Bend 3 1 6 121.44887 -0.00009 + 31 Bend 3 1 15 121.13262 0.00014 32 Bend 3 4 18 120.43123 0.00006 - 33 Bend 4 2 7 120.24213 0.00006 - 34 Bend 4 2 16 121.44735 0.00001 - 35 Bend 4 3 17 120.41026 0.00001 - 36 Bend 5 12 9 127.56104 -0.00010 - 37 Bend 5 12 13 109.59312 0.00002 - 38 Bend 6 1 15 117.41791 -0.00005 - 39 Bend 6 7 13 123.05025 0.00006 - 40 Bend 6 11 8 124.12494 -0.00003 + 33 Bend 4 2 7 120.24216 0.00006 + 34 Bend 4 2 16 121.44734 0.00001 + 35 Bend 4 3 17 120.41027 0.00001 + 36 Bend 5 12 9 127.56102 -0.00010 + 37 Bend 5 12 13 109.59314 0.00002 + 38 Bend 6 1 15 117.41789 -0.00005 + 39 Bend 6 7 13 123.05022 0.00006 + 40 Bend 6 11 8 124.12497 -0.00003 41 Bend 6 11 10 115.59939 0.00003 - 42 Bend 7 2 16 118.31034 -0.00008 - 43 Bend 7 6 11 126.33072 -0.00006 - 44 Bend 7 13 12 120.79842 0.00008 - 45 Bend 8 11 10 120.26913 -0.00001 - 46 Bend 9 12 13 122.83613 0.00007 - 47 Bend 11 10 14 108.61720 0.00003 + 42 Bend 7 2 16 118.31031 -0.00008 + 43 Bend 7 6 11 126.33067 -0.00006 + 44 Bend 7 13 12 120.79832 0.00008 + 45 Bend 8 11 10 120.26910 -0.00001 + 46 Bend 9 12 13 122.83612 0.00007 + 47 Bend 11 10 14 108.61717 0.00003 48 Bend 12 5 19 109.19358 0.00001 - 49 Bend 12 5 20 109.63012 0.00005 - 50 Bend 12 5 21 110.41225 -0.00002 - 51 Bend 19 5 20 109.97059 -0.00009 - 52 Bend 19 5 21 107.72528 0.00010 - 53 Bend 20 5 21 109.88257 -0.00006 - 54 Torsion 1 3 4 2 0.60344 0.00002 - 55 Torsion 1 3 4 18 -179.65042 0.00002 - 56 Torsion 1 6 7 2 0.82907 0.00000 - 57 Torsion 1 6 7 13 177.37690 0.00001 - 58 Torsion 1 6 11 8 1.94878 -0.00006 - 59 Torsion 1 6 11 10 -177.12000 -0.00005 - 60 Torsion 2 4 3 17 -179.50634 0.00003 - 61 Torsion 2 7 6 11 -178.06096 0.00004 - 62 Torsion 2 7 13 12 -111.10481 -0.00006 - 63 Torsion 3 1 6 7 -0.54993 0.00001 - 64 Torsion 3 1 6 11 178.45733 -0.00003 - 65 Torsion 3 4 2 7 -0.32637 -0.00001 - 66 Torsion 3 4 2 16 179.83378 0.00001 + 49 Bend 12 5 20 109.63015 0.00005 + 50 Bend 12 5 21 110.41217 -0.00002 + 51 Bend 19 5 20 109.97061 -0.00009 + 52 Bend 19 5 21 107.72541 0.00010 + 53 Bend 20 5 21 109.88248 -0.00006 + 54 Torsion 1 3 4 2 0.60333 0.00002 + 55 Torsion 1 3 4 18 -179.65054 0.00002 + 56 Torsion 1 6 7 2 0.82900 0.00000 + 57 Torsion 1 6 7 13 177.37673 0.00001 + 58 Torsion 1 6 11 8 1.94825 -0.00006 + 59 Torsion 1 6 11 10 -177.12071 -0.00005 + 60 Torsion 2 4 3 17 -179.50648 0.00003 + 61 Torsion 2 7 6 11 -178.06121 0.00004 + 62 Torsion 2 7 13 12 -111.10370 -0.00006 + 63 Torsion 3 1 6 7 -0.54989 0.00001 + 64 Torsion 3 1 6 11 178.45755 -0.00003 + 65 Torsion 3 4 2 7 -0.32629 -0.00001 + 66 Torsion 3 4 2 16 179.83381 0.00001 67 Torsion 4 2 7 6 -0.40343 0.00000 - 68 Torsion 4 2 7 13 -177.18296 -0.00001 - 69 Torsion 4 3 1 6 -0.15809 -0.00001 - 70 Torsion 4 3 1 15 179.54681 -0.00001 - 71 Torsion 5 12 13 7 -173.62278 -0.00012 - 72 Torsion 6 1 3 17 179.95115 -0.00002 - 73 Torsion 6 7 2 16 179.44138 -0.00002 - 74 Torsion 6 7 13 12 72.19490 -0.00007 - 75 Torsion 6 11 10 14 -179.65310 -0.00007 - 76 Torsion 7 2 4 18 179.92554 -0.00002 - 77 Torsion 7 6 1 15 179.73463 0.00000 - 78 Torsion 7 6 11 8 -179.14010 -0.00010 - 79 Torsion 7 6 11 10 1.79112 -0.00009 - 80 Torsion 7 13 12 9 7.43292 -0.00008 - 81 Torsion 8 11 10 14 1.23947 -0.00006 - 82 Torsion 9 12 5 19 -119.26384 -0.00000 - 83 Torsion 9 12 5 20 1.27474 -0.00007 - 84 Torsion 9 12 5 21 122.47326 -0.00012 - 85 Torsion 11 6 1 15 -1.25810 -0.00003 - 86 Torsion 11 6 7 13 -1.51313 0.00005 - 87 Torsion 13 7 2 16 2.66185 -0.00003 - 88 Torsion 13 12 5 19 61.85515 0.00004 - 89 Torsion 13 12 5 20 -177.60626 -0.00003 - 90 Torsion 13 12 5 21 -56.40775 -0.00008 - 91 Torsion 15 1 3 17 -0.34395 -0.00002 - 92 Torsion 16 2 4 18 0.08569 0.00000 - 93 Torsion 17 3 4 18 0.23981 0.00003 + 68 Torsion 4 2 7 13 -177.18286 -0.00001 + 69 Torsion 4 3 1 6 -0.15804 -0.00001 + 70 Torsion 4 3 1 15 179.54685 -0.00001 + 71 Torsion 5 12 13 7 -173.62254 -0.00012 + 72 Torsion 6 1 3 17 179.95123 -0.00002 + 73 Torsion 6 7 2 16 179.44143 -0.00002 + 74 Torsion 6 7 13 12 72.19612 -0.00007 + 75 Torsion 6 11 10 14 -179.65277 -0.00007 + 76 Torsion 7 2 4 18 179.92564 -0.00002 + 77 Torsion 7 6 1 15 179.73467 0.00000 + 78 Torsion 7 6 11 8 -179.14045 -0.00010 + 79 Torsion 7 6 11 10 1.79059 -0.00009 + 80 Torsion 7 13 12 9 7.43327 -0.00008 + 81 Torsion 8 11 10 14 1.23962 -0.00006 + 82 Torsion 9 12 5 19 -119.26458 -0.00000 + 83 Torsion 9 12 5 20 1.27404 -0.00007 + 84 Torsion 9 12 5 21 122.47241 -0.00012 + 85 Torsion 11 6 1 15 -1.25789 -0.00003 + 86 Torsion 11 6 7 13 -1.51349 0.00005 + 87 Torsion 13 7 2 16 2.66201 -0.00003 + 88 Torsion 13 12 5 19 61.85453 0.00004 + 89 Torsion 13 12 5 20 -177.60686 -0.00003 + 90 Torsion 13 12 5 21 -56.40849 -0.00008 + 91 Torsion 15 1 3 17 -0.34388 -0.00002 + 92 Torsion 16 2 4 18 0.08574 0.00000 + 93 Torsion 17 3 4 18 0.23964 0.00003 NWChem DFT Module @@ -21675,21 +21684,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1564.7 - Time prior to 1st pass: 1564.7 + Time after variat. SCF: 1478.3 + Time prior to 1st pass: 1478.3 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.957D+06 #integrals = 2.211D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66277 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -21698,20 +21707,20 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956216917 -1.43D+03 1.16D-04 1.18D-04 1583.2 - d= 0,ls=0.0,diis 2 -648.4956533090 -3.16D-05 1.71D-05 1.76D-06 1589.8 - d= 0,ls=0.0,diis 3 -648.4956535510 -2.42D-07 8.05D-06 1.48D-06 1596.3 + d= 0,ls=0.0,diis 1 -648.4956216301 -1.43D+03 1.17D-04 1.18D-04 1496.8 + d= 0,ls=0.0,diis 2 -648.4956533049 -3.17D-05 1.71D-05 1.76D-06 1502.5 + d= 0,ls=0.0,diis 3 -648.4956535477 -2.43D-07 8.05D-06 1.48D-06 1508.2 - Total DFT energy = -648.495653551015 - One electron energy = -2428.303431052380 - Coulomb energy = 1087.446024121747 - Exchange-Corr. energy = -86.122337885351 - Nuclear repulsion energy = 778.484091264968 + Total DFT energy = -648.495653547650 + One electron energy = -2428.303899887387 + Coulomb energy = 1087.446256035134 + Exchange-Corr. energy = -86.122338006181 + Nuclear repulsion energy = 778.484328310783 - Numeric. integr. density = 93.999969173281 + Numeric. integr. density = 93.999969171053 - Total iterative time = 31.6s + Total iterative time = 30.0s @@ -21728,27 +21737,27 @@ aspirin MO Center= -1.5D+00, 4.7D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.323006 10 O s 83 0.300938 10 O s - 92 0.210810 11 C s 65 0.200107 8 O s - 114 0.193727 13 O s 69 0.184105 8 O s - 110 0.160192 13 O s + 87 0.323004 10 O s 83 0.300936 10 O s + 92 0.210809 11 C s 65 0.200105 8 O s + 114 0.193731 13 O s 69 0.184103 8 O s + 110 0.160196 13 O s Vector 15 Occ=2.000000D+00 E=-1.113935D+00 MO Center= -4.0D-02, 1.1D+00, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324912 13 O s 110 0.288783 13 O s - 74 0.214321 9 O s 78 0.208707 9 O s - 101 0.205088 12 C s 87 -0.172569 10 O s - 83 -0.159957 10 O s + 114 0.324909 13 O s 110 0.288780 13 O s + 74 0.214320 9 O s 78 0.208706 9 O s + 101 0.205087 12 C s 87 -0.172574 10 O s + 83 -0.159962 10 O s - Vector 16 Occ=2.000000D+00 E=-1.039955D+00 + Vector 16 Occ=2.000000D+00 E=-1.039956D+00 MO Center= 5.5D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 -0.351303 9 O s 114 0.351972 13 O s - 78 -0.347557 9 O s 110 0.278879 13 O s - 104 -0.217616 12 C pz 73 0.159067 9 O s + 74 0.351303 9 O s 114 -0.351973 13 O s + 78 0.347556 9 O s 110 -0.278880 13 O s + 104 0.217616 12 C pz 73 -0.159066 9 O s Vector 17 Occ=2.000000D+00 E=-1.030039D+00 MO Center= -2.3D+00, -2.1D-01, 4.6D-02, r^2= 1.4D+00 @@ -21756,46 +21765,46 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 69 0.377459 8 O s 65 0.351493 8 O s 87 -0.351807 10 O s 83 -0.296993 10 O s - 94 -0.183235 11 C py 64 -0.161034 8 O s + 94 -0.183236 11 C py 64 -0.161035 8 O s Vector 18 Occ=2.000000D+00 E=-8.821379D-01 MO Center= 6.7D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201675 6 C s 2 0.179566 1 C s - 56 0.172546 7 C s 11 0.169390 2 C s + 56 0.172546 7 C s 11 0.169389 2 C s 29 0.167740 4 C s 20 0.166864 3 C s Vector 19 Occ=2.000000D+00 E=-7.920303D-01 MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226766 4 C s 47 -0.222058 6 C s - 20 0.167162 3 C s 33 0.161675 4 C s + 29 0.226766 4 C s 47 -0.222059 6 C s + 20 0.167162 3 C s 33 0.161676 4 C s - Vector 20 Occ=2.000000D+00 E=-7.860880D-01 + Vector 20 Occ=2.000000D+00 E=-7.860879D-01 MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195271 1 C s 11 -0.191161 2 C s - 38 0.181116 5 C s 42 0.162516 5 C s + 2 0.195271 1 C s 11 -0.191160 2 C s + 38 0.181117 5 C s 42 0.162516 5 C s Vector 21 Occ=2.000000D+00 E=-7.512453D-01 MO Center= 6.3D-01, 7.7D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.261896 5 C s 42 0.240546 5 C s - 20 -0.185037 3 C s 11 0.154831 2 C s + 20 -0.185037 3 C s 11 0.154832 2 C s Vector 22 Occ=2.000000D+00 E=-6.837281D-01 MO Center= -2.0D-01, -5.6D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.207873 11 C s 29 0.192649 4 C s - 96 0.171260 11 C s 84 0.168044 10 O px - 85 -0.162822 10 O py + 92 0.207874 11 C s 29 0.192649 4 C s + 96 0.171260 11 C s 84 0.168043 10 O px + 85 -0.162823 10 O py - Vector 23 Occ=2.000000D+00 E=-6.473066D-01 + Vector 23 Occ=2.000000D+00 E=-6.473065D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -21805,199 +21814,199 @@ aspirin MO Center= 1.2D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218130 7 C px 85 -0.178281 10 O py - 48 -0.173214 6 C px 11 0.152541 2 C s + 57 0.218130 7 C px 85 -0.178283 10 O py + 48 -0.173213 6 C px 11 0.152541 2 C s - Vector 25 Occ=2.000000D+00 E=-5.915663D-01 + Vector 25 Occ=2.000000D+00 E=-5.915662D-01 MO Center= 1.1D-01, -2.9D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.193012 13 O py 85 -0.189476 10 O py - 58 -0.183766 7 C py 94 0.175966 11 C py - 48 0.151896 6 C px + 112 -0.193013 13 O py 85 0.189477 10 O py + 58 0.183766 7 C py 94 -0.175966 11 C py + 48 -0.151897 6 C px - Vector 26 Occ=2.000000D+00 E=-5.320641D-01 + Vector 26 Occ=2.000000D+00 E=-5.320642D-01 MO Center= 1.4D-01, -1.0D+00, -8.7D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.195639 11 C py 22 0.194468 3 C py - 13 -0.184962 2 C py 85 -0.184264 10 O py - 124 -0.161181 17 H s 6 0.151195 1 C s - 48 0.150399 6 C px + 94 -0.195639 11 C py 22 -0.194468 3 C py + 13 0.184962 2 C py 85 0.184265 10 O py + 124 0.161181 17 H s 6 -0.151195 1 C s + 48 -0.150399 6 C px - Vector 27 Occ=2.000000D+00 E=-5.099633D-01 + Vector 27 Occ=2.000000D+00 E=-5.099634D-01 MO Center= 2.7D-01, -7.7D-01, -2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.211515 8 O s 30 0.195036 4 C px - 57 -0.191006 7 C px 111 -0.170381 13 O px + 69 0.211516 8 O s 30 0.195035 4 C px + 57 -0.191005 7 C px 111 -0.170382 13 O px 4 -0.164873 1 C py 12 0.158566 2 C px Vector 28 Occ=2.000000D+00 E=-4.987100D-01 MO Center= 4.9D-01, 2.1D+00, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.287845 12 C py 41 0.216641 5 C pz + 103 0.287846 12 C py 41 0.216641 5 C pz 76 0.209711 9 O py 40 -0.200574 5 C py 105 0.172746 12 C s 78 -0.167870 9 O s 101 0.168124 12 C s - Vector 29 Occ=2.000000D+00 E=-4.864438D-01 + Vector 29 Occ=2.000000D+00 E=-4.864440D-01 MO Center= 4.3D-01, -2.2D-01, -5.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202764 4 C px 51 0.161705 6 C s + 30 0.202765 4 C px 51 0.161706 6 C s 85 -0.157769 10 O py 97 -0.158288 11 C px 126 0.157103 18 H s 102 0.152857 12 C px - 113 0.150541 13 O pz + 113 0.150539 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.730687D-01 + Vector 30 Occ=2.000000D+00 E=-4.730688D-01 MO Center= 4.0D-01, 7.6D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.291811 9 O s 77 0.255831 9 O pz - 113 -0.228155 13 O pz 51 0.158243 6 C s - 74 0.151607 9 O s + 78 0.291806 9 O s 77 0.255827 9 O pz + 113 -0.228153 13 O pz 51 0.158245 6 C s + 74 0.151605 9 O s - Vector 31 Occ=2.000000D+00 E=-4.709049D-01 + Vector 31 Occ=2.000000D+00 E=-4.709048D-01 MO Center= -9.6D-01, -7.1D-01, 3.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.254767 8 O s 84 0.243272 10 O px - 87 0.205205 10 O s 66 -0.197278 8 O px - 67 -0.190561 8 O py 31 -0.165088 4 C py - 57 0.158803 7 C px 21 0.157687 3 C px - 65 0.155382 8 O s 92 -0.153411 11 C s + 69 0.254763 8 O s 84 0.243267 10 O px + 87 0.205201 10 O s 66 -0.197279 8 O px + 67 -0.190556 8 O py 31 -0.165091 4 C py + 57 0.158798 7 C px 21 0.157685 3 C px + 65 0.155381 8 O s 92 -0.153410 11 C s - Vector 32 Occ=2.000000D+00 E=-4.602283D-01 + Vector 32 Occ=2.000000D+00 E=-4.602282D-01 MO Center= -2.2D-01, 9.8D-01, 3.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.222120 5 C px 102 0.196348 12 C px - 75 0.163875 9 O px 69 0.162948 8 O s - 86 -0.157536 10 O pz 95 -0.150679 11 C pz + 39 0.222119 5 C px 102 0.196348 12 C px + 75 0.163874 9 O px 69 0.162951 8 O s + 86 -0.157538 10 O pz 95 -0.150682 11 C pz Vector 33 Occ=2.000000D+00 E=-4.534677D-01 MO Center= -1.2D+00, 5.6D-02, 1.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.277704 11 C pz 86 0.257474 10 O pz - 68 0.249785 8 O pz 90 0.163878 10 O pz - 99 0.156158 11 C pz + 95 0.277703 11 C pz 86 0.257475 10 O pz + 68 0.249784 8 O pz 90 0.163878 10 O pz + 99 0.156157 11 C pz Vector 34 Occ=2.000000D+00 E=-4.501208D-01 MO Center= 5.7D-01, -8.5D-01, -2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229849 1 C py 12 0.223613 2 C px - 122 0.191258 16 H s 13 0.189697 2 C py - 3 0.170888 1 C px 49 -0.168974 6 C py + 4 0.229849 1 C py 12 0.223614 2 C px + 122 0.191259 16 H s 13 0.189697 2 C py + 3 0.170889 1 C px 49 -0.168974 6 C py 120 -0.168199 15 H s Vector 35 Occ=2.000000D+00 E=-4.181519D-01 MO Center= 4.6D-01, 2.7D+00, 2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.327508 5 C pz 130 0.257730 20 H s - 131 0.210070 20 H s 40 0.203466 5 C py + 41 0.327508 5 C pz 130 0.257731 20 H s + 131 0.210070 20 H s 40 0.203467 5 C py - Vector 36 Occ=2.000000D+00 E=-4.087811D-01 + Vector 36 Occ=2.000000D+00 E=-4.087812D-01 MO Center= 4.6D-01, 5.2D-02, 2.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.274074 9 O pz 104 -0.196362 12 C pz - 113 0.195965 13 O pz 22 0.182978 3 C py - 81 0.153373 9 O pz + 77 0.274075 9 O pz 104 -0.196363 12 C pz + 113 0.195964 13 O pz 22 0.182977 3 C py + 81 0.153374 9 O pz Vector 37 Occ=2.000000D+00 E=-4.038928D-01 MO Center= -1.1D+00, 4.6D-01, -1.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.279130 8 O px 84 0.278234 10 O px - 53 -0.178484 6 C py 85 0.177716 10 O py - 87 0.176642 10 O s 97 0.172011 11 C px - 70 0.168553 8 O px 93 -0.158847 11 C px - 51 -0.155366 6 C s 88 0.150755 10 O px + 66 0.279129 8 O px 84 0.278234 10 O px + 53 -0.178484 6 C py 85 0.177715 10 O py + 87 0.176641 10 O s 97 0.172010 11 C px + 70 0.168552 8 O px 93 -0.158847 11 C px + 51 -0.155365 6 C s 88 0.150755 10 O px - Vector 38 Occ=2.000000D+00 E=-3.934609D-01 + Vector 38 Occ=2.000000D+00 E=-3.934610D-01 MO Center= 7.5D-01, 3.8D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.249045 13 O px 39 -0.229870 5 C px - 21 -0.222201 3 C px 30 0.204804 4 C px - 3 0.188902 1 C px 115 0.152219 13 O px + 21 -0.222201 3 C px 30 0.204805 4 C px + 3 0.188903 1 C px 115 0.152218 13 O px - Vector 39 Occ=2.000000D+00 E=-3.835515D-01 + Vector 39 Occ=2.000000D+00 E=-3.835514D-01 MO Center= 6.2D-01, -1.4D+00, -2.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.217017 4 C py 4 0.197750 1 C py - 22 -0.192642 3 C py 13 -0.166772 2 C py - 23 0.167078 3 C pz 14 0.162330 2 C pz + 31 0.217017 4 C py 4 0.197749 1 C py + 22 -0.192641 3 C py 13 -0.166772 2 C py + 23 0.167079 3 C pz 14 0.162331 2 C pz 124 0.162215 17 H s 125 0.150327 17 H s Vector 40 Occ=2.000000D+00 E=-3.688976D-01 MO Center= 2.4D-01, 3.0D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.293211 9 O px 102 0.197759 12 C px - 79 0.185658 9 O px 57 -0.181637 7 C px - 30 -0.168696 4 C px 3 -0.163317 1 C px - 21 0.158499 3 C px 39 -0.153642 5 C px + 75 0.293212 9 O px 102 0.197759 12 C px + 79 0.185658 9 O px 57 -0.181638 7 C px + 30 -0.168696 4 C px 3 -0.163316 1 C px + 21 0.158499 3 C px 39 -0.153641 5 C px - Vector 41 Occ=2.000000D+00 E=-3.637244D-01 + Vector 41 Occ=2.000000D+00 E=-3.637245D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.273337 13 O pz 117 0.188255 13 O pz + 113 0.273338 13 O pz 117 0.188256 13 O pz 5 -0.186055 1 C pz 32 -0.186412 4 C pz - 112 -0.169970 13 O py 49 -0.158651 6 C py - 77 0.151147 9 O pz + 112 -0.169970 13 O py 49 -0.158650 6 C py + 77 0.151148 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.251667D-01 + Vector 42 Occ=2.000000D+00 E=-3.251668D-01 MO Center= -1.7D+00, 1.7D-01, -5.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.424954 10 O pz 68 -0.369385 8 O pz - 90 0.334074 10 O pz 72 -0.260642 8 O pz - 111 0.205028 13 O px 115 0.150162 13 O px + 86 0.424955 10 O pz 68 -0.369386 8 O pz + 90 0.334075 10 O pz 72 -0.260643 8 O pz + 111 0.205029 13 O px 115 0.150162 13 O px - Vector 43 Occ=2.000000D+00 E=-3.136126D-01 + Vector 43 Occ=2.000000D+00 E=-3.136124D-01 MO Center= 3.1D-01, 7.7D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.430076 13 O px 75 -0.342121 9 O px - 115 0.318531 13 O px 79 -0.242029 9 O px - 86 -0.209657 10 O pz 90 -0.154031 10 O pz + 111 0.430077 13 O px 75 -0.342120 9 O px + 115 0.318531 13 O px 79 -0.242028 9 O px + 86 -0.209658 10 O pz 90 -0.154032 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.883580D-01 + Vector 44 Occ=2.000000D+00 E=-2.883579D-01 MO Center= -1.7D+00, -1.5D-01, 3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.431607 8 O py 71 0.284653 8 O py - 66 -0.276477 8 O px 76 -0.277827 9 O py - 51 0.249775 6 C s 85 0.203439 10 O py + 67 0.431606 8 O py 71 0.284652 8 O py + 66 -0.276473 8 O px 76 -0.277832 9 O py + 51 0.249774 6 C s 85 0.203438 10 O py 98 0.199469 11 C py 89 0.195552 10 O py - 80 -0.179255 9 O py 87 -0.172364 10 O s + 80 -0.179258 9 O py 87 -0.172364 10 O s - Vector 45 Occ=2.000000D+00 E=-2.843948D-01 + Vector 45 Occ=2.000000D+00 E=-2.843947D-01 MO Center= -2.1D-01, 9.3D-01, 7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.478549 9 O py 80 0.310957 9 O py - 67 0.246086 8 O py 42 -0.201084 5 C s - 114 0.181071 13 O s 71 0.166278 8 O py - 66 -0.158559 8 O px 107 0.151597 12 C py + 76 0.478546 9 O py 80 0.310955 9 O py + 67 0.246092 8 O py 42 -0.201083 5 C s + 114 0.181071 13 O s 71 0.166282 8 O py + 66 -0.158562 8 O px 107 0.151596 12 C py Vector 46 Occ=2.000000D+00 E=-2.733142D-01 MO Center= 3.9D-01, -1.4D+00, -1.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317107 6 C pz 32 -0.288422 4 C pz - 14 -0.236110 2 C pz 54 0.231229 6 C pz - 5 0.228992 1 C pz 68 -0.220778 8 O pz - 36 -0.204924 4 C pz 18 -0.164858 2 C pz - 72 -0.161718 8 O pz + 50 -0.317107 6 C pz 32 0.288422 4 C pz + 14 0.236111 2 C pz 54 -0.231230 6 C pz + 5 -0.228993 1 C pz 68 0.220778 8 O pz + 36 0.204924 4 C pz 18 0.164859 2 C pz + 72 0.161718 8 O pz Vector 47 Occ=2.000000D+00 E=-2.605979D-01 MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 @@ -22009,279 +22018,279 @@ aspirin 5 0.194861 1 C pz 63 -0.173875 7 C pz 18 -0.168689 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.435633D-02 + Vector 48 Occ=0.000000D+00 E=-6.435640D-02 MO Center= -4.0D-01, -1.1D+00, -9.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.328967 11 C pz 36 0.317608 4 C pz - 54 0.279772 6 C pz 32 0.274547 4 C pz - 68 -0.273634 8 O pz 72 -0.263263 8 O pz - 9 -0.251321 1 C pz 99 0.245549 11 C pz + 95 0.328968 11 C pz 36 0.317608 4 C pz + 54 0.279773 6 C pz 32 0.274547 4 C pz + 68 -0.273635 8 O pz 72 -0.263264 8 O pz + 9 -0.251321 1 C pz 99 0.245550 11 C pz 59 -0.231563 7 C pz 63 -0.227972 7 C pz - Vector 49 Occ=0.000000D+00 E=-1.979699D-02 + Vector 49 Occ=0.000000D+00 E=-1.979685D-02 MO Center= 7.8D-01, -6.5D-01, 7.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.380248 2 C pz 9 0.370737 1 C pz - 27 -0.336490 3 C pz 63 -0.302558 7 C pz - 14 0.287323 2 C pz 59 -0.285277 7 C pz - 102 0.285864 12 C px 5 0.281218 1 C pz - 23 -0.252645 3 C pz 106 0.253125 12 C px + 18 0.380249 2 C pz 9 0.370739 1 C pz + 27 -0.336493 3 C pz 63 -0.302561 7 C pz + 14 0.287324 2 C pz 59 -0.285279 7 C pz + 102 0.285860 12 C px 5 0.281219 1 C pz + 23 -0.252647 3 C pz 106 0.253122 12 C px - Vector 50 Occ=0.000000D+00 E=-5.206867D-03 + Vector 50 Occ=0.000000D+00 E=-5.206810D-03 MO Center= 5.6D-01, 1.2D+00, 3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.481505 12 C px 106 0.404464 12 C px - 79 -0.340922 9 O px 75 -0.336905 9 O px - 129 0.322197 19 H s 133 -0.283998 21 H s - 27 0.230646 3 C pz 63 0.231048 7 C pz - 15 0.215843 2 C s 9 -0.204559 1 C pz + 102 0.481508 12 C px 106 0.404466 12 C px + 79 -0.340924 9 O px 75 -0.336906 9 O px + 129 0.322197 19 H s 133 -0.284001 21 H s + 27 0.230644 3 C pz 63 0.231045 7 C pz + 15 0.215843 2 C s 9 -0.204556 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.948393D-02 + Vector 51 Occ=0.000000D+00 E= 3.948395D-02 MO Center= -2.6D-01, -1.2D+00, -1.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.448953 4 C pz 95 -0.441597 11 C pz - 99 -0.426553 11 C pz 27 -0.327016 3 C pz - 54 0.322052 6 C pz 18 -0.310984 2 C pz - 32 0.288782 4 C pz 72 0.273280 8 O pz - 50 0.258882 6 C pz 68 0.251530 8 O pz + 36 0.448954 4 C pz 95 -0.441599 11 C pz + 99 -0.426555 11 C pz 27 -0.327017 3 C pz + 54 0.322051 6 C pz 18 -0.310984 2 C pz + 32 0.288782 4 C pz 72 0.273282 8 O pz + 50 0.258882 6 C pz 68 0.251531 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.944846D-02 + Vector 52 Occ=0.000000D+00 E= 5.944799D-02 MO Center= -2.5D+00, 1.1D+00, -2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.326945 14 H s 87 -0.825260 10 O s - 96 0.506530 11 C s 52 0.440847 6 C px - 88 0.441152 10 O px 60 -0.373800 7 C s - 42 -0.364287 5 C s 129 0.355338 19 H s - 51 -0.274723 6 C s 84 0.275112 10 O px + 119 1.326946 14 H s 87 -0.825260 10 O s + 96 0.506528 11 C s 52 0.440847 6 C px + 88 0.441151 10 O px 60 -0.373799 7 C s + 42 -0.364288 5 C s 129 0.355338 19 H s + 51 -0.274724 6 C s 84 0.275113 10 O px - Vector 53 Occ=0.000000D+00 E= 8.478790D-02 + Vector 53 Occ=0.000000D+00 E= 8.478799D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.967267 18 H s 123 0.825113 16 H s - 33 -0.804435 4 C s 125 0.736411 17 H s - 24 -0.664608 3 C s 42 0.554210 5 C s - 121 0.497043 15 H s 15 -0.478175 2 C s - 114 0.459631 13 O s 6 -0.438445 1 C s + 127 0.967269 18 H s 123 0.825114 16 H s + 33 -0.804437 4 C s 125 0.736417 17 H s + 24 -0.664611 3 C s 42 0.554206 5 C s + 121 0.497046 15 H s 15 -0.478177 2 C s + 114 0.459627 13 O s 6 -0.438445 1 C s - Vector 54 Occ=0.000000D+00 E= 1.107775D-01 + Vector 54 Occ=0.000000D+00 E= 1.107776D-01 MO Center= 6.0D-01, 2.8D+00, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.122753 5 C s 133 -1.125381 21 H s - 131 -0.973708 20 H s 129 -0.836586 19 H s - 105 -0.640665 12 C s 114 0.452787 13 O s - 123 -0.403185 16 H s 125 -0.401790 17 H s - 119 0.354586 14 H s 127 -0.320780 18 H s + 42 2.122756 5 C s 133 -1.125388 21 H s + 131 -0.973712 20 H s 129 -0.836582 19 H s + 105 -0.640661 12 C s 114 0.452785 13 O s + 123 -0.403180 16 H s 125 -0.401788 17 H s + 119 0.354586 14 H s 127 -0.320776 18 H s - Vector 55 Occ=0.000000D+00 E= 1.281096D-01 + Vector 55 Occ=0.000000D+00 E= 1.281098D-01 MO Center= 7.6D-01, 2.5D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.020338 17 H s 133 -0.808952 21 H s - 129 -0.737015 19 H s 45 -0.708759 5 C pz - 24 -0.703268 3 C s 114 -0.586000 13 O s - 131 0.558335 20 H s 26 0.492926 3 C py - 42 0.487594 5 C s 127 0.469338 18 H s + 125 1.020340 17 H s 133 -0.808944 21 H s + 129 -0.737017 19 H s 45 -0.708761 5 C pz + 24 -0.703270 3 C s 114 -0.586000 13 O s + 131 0.558343 20 H s 26 0.492926 3 C py + 42 0.487585 5 C s 127 0.469331 18 H s - Vector 56 Occ=0.000000D+00 E= 1.408259D-01 + Vector 56 Occ=0.000000D+00 E= 1.408260D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.267127 16 H s 24 1.013295 3 C s - 121 -0.954817 15 H s 15 -0.921139 2 C s - 125 -0.854945 17 H s 33 -0.652566 4 C s - 127 0.628891 18 H s 6 0.591153 1 C s - 7 -0.591032 1 C px 129 -0.509453 19 H s + 123 1.267128 16 H s 24 1.013291 3 C s + 121 -0.954819 15 H s 15 -0.921138 2 C s + 125 -0.854940 17 H s 33 -0.652570 4 C s + 127 0.628896 18 H s 6 0.591156 1 C s + 7 -0.591032 1 C px 129 -0.509456 19 H s Vector 57 Occ=0.000000D+00 E= 1.509753D-01 MO Center= 4.5D-01, -6.0D-01, -9.6D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.760727 12 C s 131 -0.685960 20 H s - 54 0.513253 6 C pz 44 0.499715 5 C py - 33 0.484361 4 C s 9 -0.471231 1 C pz - 127 -0.462467 18 H s 27 0.416918 3 C pz - 36 -0.392497 4 C pz 18 0.363751 2 C pz + 105 0.760723 12 C s 131 -0.685929 20 H s + 54 0.513256 6 C pz 44 0.499700 5 C py + 33 0.484358 4 C s 9 -0.471233 1 C pz + 127 -0.462470 18 H s 27 0.416922 3 C pz + 36 -0.392500 4 C pz 18 0.363755 2 C pz - Vector 58 Occ=0.000000D+00 E= 1.594096D-01 + Vector 58 Occ=0.000000D+00 E= 1.594097D-01 MO Center= 6.7D-01, 1.2D+00, 4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.299544 20 H s 6 -0.793791 1 C s - 133 -0.795702 21 H s 127 -0.781166 18 H s - 121 0.712335 15 H s 96 0.644510 11 C s - 45 -0.598984 5 C pz 44 -0.595326 5 C py - 15 -0.584136 2 C s 33 0.555794 4 C s + 131 1.299555 20 H s 6 -0.793789 1 C s + 133 -0.795696 21 H s 127 -0.781163 18 H s + 121 0.712334 15 H s 96 0.644508 11 C s + 45 -0.598988 5 C pz 44 -0.595333 5 C py + 15 -0.584135 2 C s 33 0.555789 4 C s - Vector 59 Occ=0.000000D+00 E= 1.672441D-01 + Vector 59 Occ=0.000000D+00 E= 1.672442D-01 MO Center= 1.6D+00, 8.3D-02, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.375230 18 H s 123 -1.056097 16 H s - 129 1.040468 19 H s 16 0.923388 2 C px - 34 -0.904669 4 C px 43 0.843207 5 C px - 33 -0.829789 4 C s 6 0.767230 1 C s - 133 -0.763013 21 H s 125 -0.715941 17 H s + 127 1.375234 18 H s 123 -1.056103 16 H s + 129 1.040455 19 H s 16 0.923393 2 C px + 34 -0.904672 4 C px 43 0.843200 5 C px + 33 -0.829793 4 C s 6 0.767233 1 C s + 133 -0.763007 21 H s 125 -0.715945 17 H s - Vector 60 Occ=0.000000D+00 E= 1.727193D-01 + Vector 60 Occ=0.000000D+00 E= 1.727194D-01 MO Center= 8.3D-01, 1.7D+00, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.160203 19 H s 133 -1.000215 21 H s - 43 0.915593 5 C px 123 0.915999 16 H s - 16 -0.688296 2 C px 127 -0.691548 18 H s - 125 0.614004 17 H s 131 -0.600746 20 H s - 105 0.580359 12 C s 62 0.563488 7 C py + 129 1.160217 19 H s 133 -1.000224 21 H s + 43 0.915600 5 C px 123 0.915991 16 H s + 16 -0.688292 2 C px 127 -0.691545 18 H s + 125 0.614008 17 H s 131 -0.600732 20 H s + 105 0.580352 12 C s 62 0.563486 7 C py - Vector 61 Occ=0.000000D+00 E= 1.836473D-01 - MO Center= 1.5D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 + Vector 61 Occ=0.000000D+00 E= 1.836474D-01 + MO Center= 1.4D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.421611 15 H s 125 -1.117484 17 H s - 15 -1.058012 2 C s 60 0.991846 7 C s - 105 0.992960 12 C s 24 0.905774 3 C s - 8 0.776842 1 C py 26 -0.767384 3 C py - 7 0.688912 1 C px 35 0.670848 4 C py + 121 1.421611 15 H s 125 -1.117479 17 H s + 15 -1.058016 2 C s 60 0.991848 7 C s + 105 0.992963 12 C s 24 0.905775 3 C s + 8 0.776844 1 C py 26 -0.767380 3 C py + 7 0.688910 1 C px 35 0.670848 4 C py Vector 62 Occ=0.000000D+00 E= 2.146807D-01 MO Center= -9.6D-01, -5.8D-02, -1.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.006592 11 C s 6 1.216261 1 C s - 105 1.092064 12 C s 52 0.876002 6 C px - 33 -0.787188 4 C s 121 -0.788658 15 H s - 51 -0.593763 6 C s 89 0.584008 10 O py - 87 -0.544751 10 O s 25 0.503060 3 C px + 96 2.006610 11 C s 6 1.216263 1 C s + 105 1.092027 12 C s 52 0.876001 6 C px + 33 -0.787193 4 C s 121 -0.788649 15 H s + 51 -0.593774 6 C s 89 0.584018 10 O py + 87 -0.544759 10 O s 25 0.503062 3 C px Vector 63 Occ=0.000000D+00 E= 2.283578D-01 MO Center= 5.2D-02, 1.4D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.977860 12 C s 42 -1.302688 5 C s - 44 1.012988 5 C py 96 -0.990662 11 C s - 24 -0.843298 3 C s 45 -0.717580 5 C pz - 107 0.708275 12 C py 60 -0.579578 7 C s - 51 0.560857 6 C s 15 0.540798 2 C s + 105 1.977884 12 C s 42 -1.302705 5 C s + 44 1.013002 5 C py 96 -0.990614 11 C s + 24 -0.843300 3 C s 45 -0.717588 5 C pz + 107 0.708284 12 C py 60 -0.579567 7 C s + 51 0.560834 6 C s 15 0.540806 2 C s - Vector 64 Occ=0.000000D+00 E= 2.407041D-01 + Vector 64 Occ=0.000000D+00 E= 2.407040D-01 MO Center= 1.3D-01, -7.6D-01, -8.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.160208 7 C s 33 -1.048225 4 C s - 51 -1.003214 6 C s 16 0.986362 2 C px - 26 0.949644 3 C py 125 0.836603 17 H s - 62 -0.728696 7 C py 17 -0.681635 2 C py - 98 -0.663844 11 C py 69 -0.611484 8 O s + 60 2.160210 7 C s 33 -1.048229 4 C s + 51 -1.003219 6 C s 16 0.986362 2 C px + 26 0.949648 3 C py 125 0.836606 17 H s + 62 -0.728693 7 C py 17 -0.681635 2 C py + 98 -0.663846 11 C py 69 -0.611493 8 O s - Vector 65 Occ=0.000000D+00 E= 2.689222D-01 + Vector 65 Occ=0.000000D+00 E= 2.689224D-01 MO Center= 4.1D-01, 1.2D+00, 8.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.563434 12 C py 42 -1.437920 5 C s - 44 1.013473 5 C py 6 0.734674 1 C s - 53 0.731638 6 C py 78 0.707248 9 O s - 8 0.675404 1 C py 24 0.668867 3 C s - 45 -0.626232 5 C pz 123 0.598871 16 H s + 107 -1.563428 12 C py 42 1.437914 5 C s + 44 -1.013467 5 C py 6 -0.734688 1 C s + 53 -0.731646 6 C py 78 -0.707245 9 O s + 8 -0.675408 1 C py 24 -0.668884 3 C s + 45 0.626230 5 C pz 123 -0.598873 16 H s - Vector 66 Occ=0.000000D+00 E= 2.807109D-01 + Vector 66 Occ=0.000000D+00 E= 2.807110D-01 MO Center= 1.5D-02, -1.2D+00, 4.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.992184 4 C s 6 -1.483881 1 C s - 25 -1.408172 3 C px 96 1.126316 11 C s - 17 1.012833 2 C py 34 -0.984526 4 C px - 69 -0.889617 8 O s 97 -0.863247 11 C px - 51 0.793820 6 C s 7 -0.618441 1 C px + 33 1.992177 4 C s 6 -1.483874 1 C s + 25 -1.408168 3 C px 96 1.126309 11 C s + 17 1.012830 2 C py 34 -0.984518 4 C px + 69 -0.889611 8 O s 97 -0.863244 11 C px + 51 0.793819 6 C s 7 -0.618443 1 C px - Vector 67 Occ=0.000000D+00 E= 3.124986D-01 + Vector 67 Occ=0.000000D+00 E= 3.124988D-01 MO Center= 6.2D-01, -4.2D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.337781 3 C s 108 1.490262 12 C pz - 78 -1.306544 9 O s 7 -1.296307 1 C px - 53 1.100223 6 C py 8 1.070226 1 C py - 26 1.025713 3 C py 35 0.933526 4 C py - 34 0.913757 4 C px 60 -0.844880 7 C s + 24 2.337765 3 C s 108 1.490277 12 C pz + 78 -1.306557 9 O s 7 -1.296295 1 C px + 53 1.100235 6 C py 8 1.070240 1 C py + 26 1.025704 3 C py 35 0.933505 4 C py + 34 0.913756 4 C px 60 -0.844892 7 C s Vector 68 Occ=0.000000D+00 E= 3.157478D-01 MO Center= 7.0D-01, -1.1D+00, -8.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.474908 2 C s 35 -1.514926 4 C py - 6 1.196690 1 C s 97 -1.135437 11 C px - 24 -1.086708 3 C s 16 -0.996262 2 C px - 61 -0.983605 7 C px 52 -0.935949 6 C px - 51 -0.917020 6 C s 8 0.907902 1 C py + 15 2.474921 2 C s 35 -1.514937 4 C py + 6 1.196700 1 C s 97 -1.135438 11 C px + 24 -1.086737 3 C s 16 -0.996267 2 C px + 61 -0.983611 7 C px 52 -0.935947 6 C px + 51 -0.917021 6 C s 8 0.907896 1 C py - Vector 69 Occ=0.000000D+00 E= 3.375566D-01 + Vector 69 Occ=0.000000D+00 E= 3.375565D-01 MO Center= 3.8D-01, 2.8D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.209410 7 C s 108 1.898730 12 C pz - 51 1.560092 6 C s 8 -1.523838 1 C py - 53 -1.500833 6 C py 78 -1.289529 9 O s - 6 -1.118893 1 C s 24 -0.984859 3 C s - 17 -0.907343 2 C py 116 0.894373 13 O py + 60 2.209407 7 C s 108 1.898737 12 C pz + 51 1.560081 6 C s 8 -1.523836 1 C py + 53 -1.500834 6 C py 78 -1.289535 9 O s + 6 -1.118889 1 C s 24 -0.984862 3 C s + 17 -0.907339 2 C py 116 0.894372 13 O py - Vector 70 Occ=0.000000D+00 E= 3.597597D-01 + Vector 70 Occ=0.000000D+00 E= 3.597596D-01 MO Center= -3.5D-01, -6.9D-01, -8.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.915675 6 C s 97 -2.015851 11 C px - 33 -1.674064 4 C s 52 -1.485787 6 C px - 17 -1.443969 2 C py 96 -1.422427 11 C s - 61 1.133823 7 C px 53 0.881002 6 C py - 35 -0.673993 4 C py 98 0.631000 11 C py + 51 2.915668 6 C s 97 -2.015846 11 C px + 33 -1.674066 4 C s 52 -1.485789 6 C px + 17 -1.443971 2 C py 96 -1.422429 11 C s + 61 1.133821 7 C px 53 0.881004 6 C py + 35 -0.673996 4 C py 98 0.631008 11 C py - Vector 71 Occ=0.000000D+00 E= 3.942647D-01 + Vector 71 Occ=0.000000D+00 E= 3.942646D-01 MO Center= 1.7D-01, -1.1D+00, -3.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.270151 1 C s 60 -2.173544 7 C s - 25 1.974715 3 C px 51 1.957981 6 C s - 98 -1.361354 11 C py 35 1.291445 4 C py - 69 -1.291980 8 O s 52 1.269900 6 C px - 61 1.175138 7 C px 15 -1.077819 2 C s + 6 2.270151 1 C s 60 -2.173546 7 C s + 25 1.974716 3 C px 51 1.957989 6 C s + 98 -1.361351 11 C py 35 1.291444 4 C py + 69 -1.291981 8 O s 52 1.269898 6 C px + 61 1.175142 7 C px 15 -1.077819 2 C s - Vector 72 Occ=0.000000D+00 E= 4.917381D-01 + Vector 72 Occ=0.000000D+00 E= 4.917379D-01 MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.474096 1 C s 53 2.374602 6 C py - 15 -2.311084 2 C s 24 -2.039847 3 C s - 33 2.016914 4 C s 8 1.779290 1 C py - 16 1.715681 2 C px 34 -1.701524 4 C px - 62 -1.664909 7 C py 61 1.520919 7 C px + 6 2.474078 1 C s 53 2.374579 6 C py + 15 -2.311068 2 C s 24 -2.039833 3 C s + 33 2.016902 4 C s 8 1.779269 1 C py + 16 1.715666 2 C px 34 -1.701510 4 C px + 62 -1.664899 7 C py 61 1.520899 7 C px - Vector 73 Occ=0.000000D+00 E= 4.991042D-01 + Vector 73 Occ=0.000000D+00 E= 4.991046D-01 MO Center= 3.7D-01, -5.4D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.130375 6 C py 6 2.015601 1 C s - 15 -1.851333 2 C s 24 -1.680463 3 C s - 8 1.658254 1 C py 34 -1.626980 4 C px - 61 1.619885 7 C px 33 1.573346 4 C s - 16 1.477544 2 C px 26 -1.321318 3 C py + 53 2.130411 6 C py 6 2.015647 1 C s + 15 -1.851379 2 C s 24 -1.680505 3 C s + 8 1.658279 1 C py 34 -1.627012 4 C px + 61 1.619902 7 C px 33 1.573388 4 C s + 16 1.477575 2 C px 26 -1.321348 3 C py - Vector 74 Occ=0.000000D+00 E= 5.124834D-01 + Vector 74 Occ=0.000000D+00 E= 5.124840D-01 MO Center= 2.0D-01, 2.1D-01, 1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.550245 6 C px 6 -1.301640 1 C s - 33 -1.288948 4 C s 7 -1.203729 1 C px - 60 -1.196639 7 C s 15 1.181983 2 C s - 35 -1.166716 4 C py 24 1.152038 3 C s - 62 1.066615 7 C py 61 0.964497 7 C px + 52 1.550268 6 C px 6 -1.301631 1 C s + 33 -1.288945 4 C s 7 -1.203747 1 C px + 60 -1.196653 7 C s 15 1.181972 2 C s + 35 -1.166738 4 C py 24 1.152034 3 C s + 62 1.066614 7 C py 61 0.964530 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265289728 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265289728 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -22294,13 +22303,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02939647 y = -0.01719633 z = 0.08519511 + x = -0.02939312 y = -0.01719575 z = 0.08519351 moments of inertia (a.u.) ------------------ - 2476.496381286577 76.208284400113 64.930125104660 - 76.208284400113 1591.295174566499 -43.083661240215 - 64.930125104660 -43.083661240215 3667.005511223593 + 2476.493806468502 76.209808179796 64.928209521668 + 76.209808179796 1591.293423653041 -43.083986019113 + 64.928209521668 -43.083986019113 3667.003823065776 Multipole analysis of the density --------------------------------- @@ -22309,16 +22318,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.679625 -0.220594 -0.220594 1.120814 - 1 0 1 0 0.245418 -0.397269 -0.397269 1.039956 - 1 0 0 1 -0.787008 -3.500350 -3.500350 6.213692 + 1 1 0 0 0.679618 -0.220739 -0.220739 1.121095 + 1 0 1 0 0.245416 -0.397295 -0.397295 1.040006 + 1 0 0 1 -0.786999 -3.500279 -3.500279 6.213560 - 2 2 0 0 -51.905978 -400.342764 -400.342764 748.779550 - 2 1 1 0 -6.470280 22.841327 22.841327 -52.152934 - 2 1 0 1 0.304081 18.725338 18.725338 -37.146596 - 2 0 2 0 -44.744401 -659.972781 -659.972781 1275.201161 - 2 0 1 1 -2.896519 -6.182351 -6.182351 9.468183 - 2 0 0 2 -60.335045 -82.997239 -82.997239 105.659434 + 2 2 0 0 -51.906007 -400.342616 -400.342616 748.779226 + 2 1 1 0 -6.470324 22.841800 22.841800 -52.153923 + 2 1 0 1 0.303980 18.724800 18.724800 -37.145620 + 2 0 2 0 -44.744383 -659.972431 -659.972431 1275.200479 + 2 0 1 1 -2.896541 -6.182442 -6.182442 9.468344 + 2 0 0 2 -60.335031 -82.996876 -82.996876 105.658721 Parallel integral file used 506 records with 0 large values @@ -22339,27 +22348,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32806660 -2.31068422 0.21337739 - 2 C 6.0000 1.98423467 -0.87426040 -0.37768087 - 3 C 6.0000 0.89815458 -2.96873944 0.16388817 - 4 C 6.0000 2.05987132 -2.24767155 -0.13946022 - 5 C 6.0000 0.45121939 3.47903733 -0.27993627 - 6 C 6.0000 -0.43075193 -0.92652512 -0.03319091 - 7 C 6.0000 0.75361300 -0.21785607 -0.32167537 - 8 O 8.0000 -2.81028408 -1.02297915 0.29612791 - 9 O 8.0000 0.42340794 1.84775478 1.54145513 - 10 O 8.0000 -1.90258366 0.97611808 -0.29117438 - 11 C 6.0000 -1.79739506 -0.36472625 0.01747526 - 12 C 6.0000 0.52745043 2.12411944 0.35246240 - 13 O 8.0000 0.77029581 1.15519537 -0.63715689 - 14 H 1.0000 -2.84558823 1.24091773 -0.22059177 - 15 H 1.0000 -1.24231228 -2.84650292 0.43869018 - 16 H 1.0000 2.86720222 -0.29181774 -0.61152580 - 17 H 1.0000 0.94856813 -4.03427540 0.35818874 - 18 H 1.0000 3.02082386 -2.74884163 -0.18677099 - 19 H 1.0000 -0.38690780 3.50131341 -0.98318089 - 20 H 1.0000 0.30963100 4.23555962 0.49199935 - 21 H 1.0000 1.36502539 3.68909301 -0.84423592 + 1 C 6.0000 -0.32806693 -2.31068421 0.21337420 + 2 C 6.0000 1.98423638 -0.87426151 -0.37767784 + 3 C 6.0000 0.89815394 -2.96874001 0.16388750 + 4 C 6.0000 2.05987179 -2.24767274 -0.13945704 + 5 C 6.0000 0.45121193 3.47903460 -0.27993914 + 6 C 6.0000 -0.43075103 -0.92652475 -0.03319324 + 7 C 6.0000 0.75361491 -0.21785656 -0.32167556 + 8 O 8.0000 -2.81028562 -1.02297561 0.29611460 + 9 O 8.0000 0.42342088 1.84775219 1.54145279 + 10 O 8.0000 -1.90257664 0.97612574 -0.29115999 + 11 C 6.0000 -1.79739309 -0.36472307 0.01747323 + 12 C 6.0000 0.52745317 2.12411747 0.35245975 + 13 O 8.0000 0.77029774 1.15519374 -0.63716014 + 14 H 1.0000 -2.84558100 1.24092873 -0.22057483 + 15 H 1.0000 -1.24231362 -2.84650247 0.43868444 + 16 H 1.0000 2.86720468 -0.29181913 -0.61152031 + 17 H 1.0000 0.94856600 -4.03427636 0.35818667 + 18 H 1.0000 3.02082412 -2.74884338 -0.18676441 + 19 H 1.0000 -0.38691399 3.50130325 -0.98318542 + 20 H 1.0000 0.30961673 4.23555623 0.49199575 + 21 H 1.0000 1.36501774 3.68909676 -0.84423679 Atomic Mass ----------- @@ -22369,13 +22378,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.4840912650 + Effective nuclear repulsion energy (a.u.) 778.4843283108 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1208136928 1.0399561053 6.2136920591 + 1.1210950508 1.0400055969 6.2135596264 NWChem DFT Module @@ -22388,7 +22397,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495653551015 + Total DFT energy = -648.495653547650 @@ -22409,39 +22418,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.619956 -4.366560 0.403225 -0.000116 -0.000108 0.000091 - 2 C 3.749660 -1.652113 -0.713713 -0.000061 -0.000226 0.000124 - 3 C 1.697266 -5.610104 0.309704 0.000254 0.000190 -0.000183 - 4 C 3.892592 -4.247483 -0.263542 -0.000119 -0.000050 0.000054 - 5 C 0.852681 6.574427 -0.529003 0.000224 -0.000169 -0.000301 - 6 C -0.814003 -1.750879 -0.062722 -0.000377 -0.000298 0.000421 - 7 C 1.424122 -0.411688 -0.607878 0.000267 0.000459 -0.000426 - 8 O -5.310667 -1.933150 0.559601 -0.000014 0.000018 -0.000084 - 9 O 0.800125 3.491750 2.912928 0.000062 0.000037 0.000419 - 10 O -3.595362 1.844596 -0.550240 0.000078 -0.000095 0.000271 - 11 C -3.396584 -0.689233 0.033023 0.000358 0.000042 -0.000204 - 12 C 0.996737 4.014004 0.666057 -0.000135 -0.000233 -0.000515 - 13 O 1.455648 2.183003 -1.204052 -0.000170 -0.000053 0.000251 - 14 H -5.377382 2.344994 -0.416858 -0.000135 0.000035 -0.000116 - 15 H -2.347630 -5.379111 0.829004 -0.000041 0.000138 -0.000038 - 16 H 5.418227 -0.551456 -1.155616 -0.000001 0.000061 -0.000071 - 17 H 1.792534 -7.623675 0.676879 -0.000049 -0.000049 0.000128 - 18 H 5.708529 -5.194557 -0.352946 0.000054 0.000072 -0.000104 - 19 H -0.731150 6.616523 -1.857942 -0.000120 0.000082 0.000100 - 20 H 0.585118 8.004047 0.929744 -0.000116 0.000036 -0.000056 - 21 H 2.579524 6.971375 -1.595375 0.000157 0.000111 0.000238 + 1 C -0.619957 -4.366560 0.403219 -0.000115 -0.000109 0.000091 + 2 C 3.749663 -1.652115 -0.713708 -0.000061 -0.000226 0.000124 + 3 C 1.697265 -5.610105 0.309702 0.000254 0.000190 -0.000183 + 4 C 3.892593 -4.247486 -0.263536 -0.000119 -0.000050 0.000054 + 5 C 0.852667 6.574422 -0.529008 0.000224 -0.000168 -0.000301 + 6 C -0.814001 -1.750878 -0.062726 -0.000377 -0.000298 0.000421 + 7 C 1.424126 -0.411689 -0.607879 0.000267 0.000459 -0.000426 + 8 O -5.310670 -1.933144 0.559575 -0.000015 0.000017 -0.000084 + 9 O 0.800149 3.491745 2.912923 0.000062 0.000037 0.000419 + 10 O -3.595349 1.844610 -0.550213 0.000079 -0.000095 0.000271 + 11 C -3.396580 -0.689227 0.033020 0.000358 0.000043 -0.000205 + 12 C 0.996742 4.014000 0.666052 -0.000135 -0.000234 -0.000514 + 13 O 1.455652 2.183000 -1.204058 -0.000170 -0.000053 0.000251 + 14 H -5.377368 2.345015 -0.416826 -0.000136 0.000035 -0.000116 + 15 H -2.347632 -5.379110 0.828993 -0.000041 0.000138 -0.000038 + 16 H 5.418231 -0.551458 -1.155606 -0.000001 0.000061 -0.000071 + 17 H 1.792530 -7.623677 0.676875 -0.000049 -0.000049 0.000128 + 18 H 5.708530 -5.194561 -0.352934 0.000054 0.000072 -0.000104 + 19 H -0.731161 6.616504 -1.857951 -0.000120 0.000082 0.000100 + 20 H 0.585091 8.004041 0.929737 -0.000116 0.000036 -0.000056 + 21 H 2.579510 6.971382 -1.595376 0.000157 0.000111 0.000238 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.55 | + | CPU | 0.07 | 15.73 | ---------------------------------------- - | WALL | 0.07 | 17.55 | + | WALL | 0.08 | 15.73 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -648.49565355 -5.0D-06 0.00039 0.00008 0.00274 0.01172 1649.6 +@ 14 -648.49565355 -5.0D-06 0.00039 0.00008 0.00274 0.01173 1643.8 ok ok @@ -22474,78 +22483,78 @@ rate(mb/s): 0.00e+00 0.00e+00 19 Stretch 10 11 1.37992 -0.00009 20 Stretch 10 14 0.98202 0.00013 21 Stretch 12 13 1.40611 -0.00019 - 22 Bend 1 3 4 119.65748 0.00003 - 23 Bend 1 3 17 119.93190 -0.00005 - 24 Bend 1 6 7 117.91053 0.00001 - 25 Bend 1 6 11 115.74966 0.00007 - 26 Bend 2 4 3 119.90378 0.00002 - 27 Bend 2 4 18 119.67447 -0.00007 + 22 Bend 1 3 4 119.65749 0.00003 + 23 Bend 1 3 17 119.93188 -0.00005 + 24 Bend 1 6 7 117.91051 0.00001 + 25 Bend 1 6 11 115.74973 0.00007 + 26 Bend 2 4 3 119.90377 0.00002 + 27 Bend 2 4 18 119.67449 -0.00007 28 Bend 2 7 6 120.82335 -0.00006 - 29 Bend 2 7 13 116.03069 0.00002 - 30 Bend 3 1 6 121.46197 -0.00006 - 31 Bend 3 1 15 121.11616 0.00011 - 32 Bend 3 4 18 120.42127 0.00005 - 33 Bend 4 2 7 120.23663 0.00005 - 34 Bend 4 2 16 121.44225 0.00000 - 35 Bend 4 3 17 120.41054 0.00002 - 36 Bend 5 12 9 127.57242 -0.00007 - 37 Bend 5 12 13 109.57982 -0.00001 - 38 Bend 6 1 15 117.42116 -0.00005 - 39 Bend 6 7 13 123.06263 0.00005 - 40 Bend 6 11 8 124.13705 -0.00000 - 41 Bend 6 11 10 115.59581 0.00004 - 42 Bend 7 2 16 118.32092 -0.00006 - 43 Bend 7 6 11 126.33175 -0.00008 - 44 Bend 7 13 12 120.79043 0.00006 - 45 Bend 8 11 10 120.26026 -0.00004 - 46 Bend 9 12 13 122.83844 0.00008 - 47 Bend 11 10 14 108.61062 0.00003 - 48 Bend 12 5 19 109.19996 0.00004 - 49 Bend 12 5 20 109.60671 0.00001 - 50 Bend 12 5 21 110.42603 -0.00000 - 51 Bend 19 5 20 109.96686 -0.00008 - 52 Bend 19 5 21 107.71357 0.00009 - 53 Bend 20 5 21 109.90154 -0.00005 - 54 Torsion 1 3 4 2 0.59693 0.00002 - 55 Torsion 1 3 4 18 -179.65703 0.00002 - 56 Torsion 1 6 7 2 0.83426 0.00000 - 57 Torsion 1 6 7 13 177.38150 0.00001 - 58 Torsion 1 6 11 8 2.21536 -0.00005 - 59 Torsion 1 6 11 10 -176.82982 -0.00004 - 60 Torsion 2 4 3 17 -179.50758 0.00003 - 61 Torsion 2 7 6 11 -178.08493 0.00004 - 62 Torsion 2 7 13 12 -111.26011 -0.00007 - 63 Torsion 3 1 6 7 -0.57723 0.00000 - 64 Torsion 3 1 6 11 178.45609 -0.00003 - 65 Torsion 3 4 2 7 -0.34163 -0.00001 - 66 Torsion 3 4 2 16 179.82119 0.00001 - 67 Torsion 4 2 7 6 -0.38771 0.00000 - 68 Torsion 4 2 7 13 -177.16762 -0.00000 - 69 Torsion 4 3 1 6 -0.12988 -0.00001 - 70 Torsion 4 3 1 15 179.55655 -0.00001 - 71 Torsion 5 12 13 7 -173.62544 -0.00013 - 72 Torsion 6 1 3 17 179.97412 -0.00002 - 73 Torsion 6 7 2 16 179.45449 -0.00002 - 74 Torsion 6 7 13 12 72.03951 -0.00007 - 75 Torsion 6 11 10 14 -179.64210 -0.00006 - 76 Torsion 7 2 4 18 179.91042 -0.00002 - 77 Torsion 7 6 1 15 179.72520 0.00001 - 78 Torsion 7 6 11 8 -178.84502 -0.00008 - 79 Torsion 7 6 11 10 2.10980 -0.00008 - 80 Torsion 7 13 12 9 7.40876 -0.00008 - 81 Torsion 8 11 10 14 1.27286 -0.00005 - 82 Torsion 9 12 5 19 -118.98521 0.00000 - 83 Torsion 9 12 5 20 1.53836 -0.00007 - 84 Torsion 9 12 5 21 122.75411 -0.00012 - 85 Torsion 11 6 1 15 -1.24148 -0.00003 - 86 Torsion 11 6 7 13 -1.53769 0.00004 - 87 Torsion 13 7 2 16 2.67458 -0.00002 - 88 Torsion 13 12 5 19 62.11114 0.00004 - 89 Torsion 13 12 5 20 -177.36530 -0.00003 - 90 Torsion 13 12 5 21 -56.14955 -0.00008 - 91 Torsion 15 1 3 17 -0.33944 -0.00002 - 92 Torsion 16 2 4 18 0.07324 0.00000 - 93 Torsion 17 3 4 18 0.23846 0.00003 + 29 Bend 2 7 13 116.03073 0.00002 + 30 Bend 3 1 6 121.46198 -0.00006 + 31 Bend 3 1 15 121.11617 0.00011 + 32 Bend 3 4 18 120.42125 0.00005 + 33 Bend 4 2 7 120.23664 0.00005 + 34 Bend 4 2 16 121.44226 0.00000 + 35 Bend 4 3 17 120.41055 0.00002 + 36 Bend 5 12 9 127.57247 -0.00007 + 37 Bend 5 12 13 109.57984 -0.00001 + 38 Bend 6 1 15 117.42115 -0.00005 + 39 Bend 6 7 13 123.06258 0.00005 + 40 Bend 6 11 8 124.13711 -0.00000 + 41 Bend 6 11 10 115.59580 0.00004 + 42 Bend 7 2 16 118.32091 -0.00006 + 43 Bend 7 6 11 126.33170 -0.00008 + 44 Bend 7 13 12 120.79028 0.00006 + 45 Bend 8 11 10 120.26022 -0.00004 + 46 Bend 9 12 13 122.83837 0.00008 + 47 Bend 11 10 14 108.61066 0.00003 + 48 Bend 12 5 19 109.19994 0.00004 + 49 Bend 12 5 20 109.60674 0.00001 + 50 Bend 12 5 21 110.42596 -0.00000 + 51 Bend 19 5 20 109.96690 -0.00008 + 52 Bend 19 5 21 107.71360 0.00009 + 53 Bend 20 5 21 109.90152 -0.00005 + 54 Torsion 1 3 4 2 0.59687 0.00002 + 55 Torsion 1 3 4 18 -179.65711 0.00002 + 56 Torsion 1 6 7 2 0.83416 0.00000 + 57 Torsion 1 6 7 13 177.38128 0.00001 + 58 Torsion 1 6 11 8 2.21474 -0.00005 + 59 Torsion 1 6 11 10 -176.83057 -0.00004 + 60 Torsion 2 4 3 17 -179.50768 0.00003 + 61 Torsion 2 7 6 11 -178.08513 0.00004 + 62 Torsion 2 7 13 12 -111.25998 -0.00007 + 63 Torsion 3 1 6 7 -0.57716 0.00000 + 64 Torsion 3 1 6 11 178.45625 -0.00003 + 65 Torsion 3 4 2 7 -0.34160 -0.00001 + 66 Torsion 3 4 2 16 179.82122 0.00001 + 67 Torsion 4 2 7 6 -0.38766 0.00000 + 68 Torsion 4 2 7 13 -177.16746 -0.00000 + 69 Torsion 4 3 1 6 -0.12987 -0.00001 + 70 Torsion 4 3 1 15 179.55658 -0.00001 + 71 Torsion 5 12 13 7 -173.62507 -0.00013 + 72 Torsion 6 1 3 17 179.97417 -0.00002 + 73 Torsion 6 7 2 16 179.45455 -0.00002 + 74 Torsion 6 7 13 12 72.03975 -0.00007 + 75 Torsion 6 11 10 14 -179.64185 -0.00006 + 76 Torsion 7 2 4 18 179.91047 -0.00002 + 77 Torsion 7 6 1 15 179.72526 0.00001 + 78 Torsion 7 6 11 8 -178.84555 -0.00008 + 79 Torsion 7 6 11 10 2.10914 -0.00008 + 80 Torsion 7 13 12 9 7.40924 -0.00008 + 81 Torsion 8 11 10 14 1.27299 -0.00005 + 82 Torsion 9 12 5 19 -118.98581 0.00000 + 83 Torsion 9 12 5 20 1.53782 -0.00007 + 84 Torsion 9 12 5 21 122.75351 -0.00012 + 85 Torsion 11 6 1 15 -1.24133 -0.00003 + 86 Torsion 11 6 7 13 -1.53801 0.00004 + 87 Torsion 13 7 2 16 2.67475 -0.00002 + 88 Torsion 13 12 5 19 62.11065 0.00004 + 89 Torsion 13 12 5 20 -177.36572 -0.00003 + 90 Torsion 13 12 5 21 -56.15002 -0.00008 + 91 Torsion 15 1 3 17 -0.33938 -0.00002 + 92 Torsion 16 2 4 18 0.07329 0.00000 + 93 Torsion 17 3 4 18 0.23834 0.00003 NWChem DFT Module @@ -22626,21 +22635,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1628.4 - Time prior to 1st pass: 1628.4 + Time after variat. SCF: 1539.5 + Time prior to 1st pass: 1539.5 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.957D+06 #integrals = 2.214D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66277 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -22649,23 +22658,23 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4941407640 -1.43D+03 8.08D-04 5.66D-03 1647.0 - d= 0,ls=0.0,diis 2 -648.4956581136 -1.52D-03 1.28D-04 8.67D-05 1653.5 - d= 0,ls=0.0,diis 3 -648.4956618504 -3.74D-06 7.70D-05 1.52D-04 1660.0 - d= 0,ls=0.0,diis 4 -648.4956758962 -1.40D-05 2.26D-05 1.44D-05 1666.5 - d= 0,ls=0.0,diis 5 -648.4956772727 -1.38D-06 7.08D-06 1.43D-06 1673.0 - d= 0,ls=0.0,diis 6 -648.4956774151 -1.42D-07 2.14D-06 4.00D-08 1679.5 + d= 0,ls=0.0,diis 1 -648.4941388836 -1.43D+03 8.09D-04 5.66D-03 1558.1 + d= 0,ls=0.0,diis 2 -648.4956580887 -1.52D-03 1.29D-04 8.68D-05 1563.8 + d= 0,ls=0.0,diis 3 -648.4956618251 -3.74D-06 7.70D-05 1.52D-04 1569.5 + d= 0,ls=0.0,diis 4 -648.4956758931 -1.41D-05 2.26D-05 1.44D-05 1575.2 + d= 0,ls=0.0,diis 5 -648.4956772716 -1.38D-06 7.07D-06 1.43D-06 1581.0 + d= 0,ls=0.0,diis 6 -648.4956774141 -1.43D-07 2.14D-06 3.99D-08 1586.7 - Total DFT energy = -648.495677415138 - One electron energy = -2428.620123461484 - Coulomb energy = 1087.601960437071 - Exchange-Corr. energy = -86.121305930901 - Nuclear repulsion energy = 778.643791540176 + Total DFT energy = -648.495677414092 + One electron energy = -2428.619852780784 + Coulomb energy = 1087.601824595265 + Exchange-Corr. energy = -86.121305163922 + Nuclear repulsion energy = 778.643655935349 - Numeric. integr. density = 93.999970367004 + Numeric. integr. density = 93.999970369001 - Total iterative time = 51.1s + Total iterative time = 47.2s @@ -22682,37 +22691,37 @@ aspirin MO Center= -1.5D+00, 4.8D-01, -2.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.320701 10 O s 83 0.298971 10 O s - 92 0.209991 11 C s 65 0.200105 8 O s - 114 0.195525 13 O s 69 0.184383 8 O s - 110 0.161766 13 O s + 87 0.320702 10 O s 83 0.298973 10 O s + 92 0.209994 11 C s 65 0.200109 8 O s + 114 0.195518 13 O s 69 0.184386 8 O s + 110 0.161760 13 O s Vector 15 Occ=2.000000D+00 E=-1.113891D+00 MO Center= -6.2D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.322143 13 O s 110 0.286564 13 O s - 74 0.214753 9 O s 78 0.209069 9 O s - 101 0.204533 12 C s 87 -0.174506 10 O s - 83 -0.161809 10 O s + 114 0.322145 13 O s 110 0.286566 13 O s + 74 0.214757 9 O s 78 0.209072 9 O s + 101 0.204535 12 C s 87 -0.174498 10 O s + 83 -0.161802 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040138D+00 + Vector 16 Occ=2.000000D+00 E=-1.040137D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353737 13 O s 74 -0.350352 9 O s - 78 -0.346710 9 O s 110 0.280337 13 O s - 104 -0.216930 12 C pz 73 0.158635 9 O s + 114 -0.353738 13 O s 74 0.350350 9 O s + 78 0.346709 9 O s 110 -0.280339 13 O s + 104 0.216930 12 C pz 73 -0.158634 9 O s Vector 17 Occ=2.000000D+00 E=-1.030180D+00 MO Center= -2.3D+00, -2.0D-01, 5.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376784 8 O s 87 -0.352887 10 O s - 65 0.350855 8 O s 83 -0.297994 10 O s - 94 -0.181172 11 C py 64 -0.160735 8 O s + 69 0.376783 8 O s 87 -0.352888 10 O s + 65 0.350853 8 O s 83 -0.297996 10 O s + 94 -0.181171 11 C py 64 -0.160734 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821140D-01 + Vector 18 Occ=2.000000D+00 E=-8.821139D-01 MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -22720,14 +22729,14 @@ aspirin 56 0.172534 7 C s 11 0.169212 2 C s 20 0.166925 3 C s 29 0.167646 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919584D-01 + Vector 19 Occ=2.000000D+00 E=-7.919583D-01 MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.226100 4 C s 47 -0.220857 6 C s 20 0.168043 3 C s 33 0.161265 4 C s - Vector 20 Occ=2.000000D+00 E=-7.860627D-01 + Vector 20 Occ=2.000000D+00 E=-7.860625D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -22741,502 +22750,502 @@ aspirin 38 0.261483 5 C s 42 0.240294 5 C s 20 -0.185333 3 C s 11 0.154982 2 C s - Vector 22 Occ=2.000000D+00 E=-6.835857D-01 + Vector 22 Occ=2.000000D+00 E=-6.835856D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207626 11 C s 29 0.192697 4 C s - 96 0.171099 11 C s 84 0.167454 10 O px - 85 -0.162057 10 O py + 96 0.171100 11 C s 84 0.167454 10 O px + 85 -0.162058 10 O py - Vector 23 Occ=2.000000D+00 E=-6.470428D-01 + Vector 23 Occ=2.000000D+00 E=-6.470427D-01 MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258009 13 O py 20 -0.174218 3 C s + 112 0.258008 13 O py 20 -0.174218 3 C s Vector 24 Occ=2.000000D+00 E=-6.137722D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218318 7 C px 48 -0.175305 6 C px - 85 -0.176124 10 O py 11 0.152516 2 C s + 57 0.218318 7 C px 48 -0.175306 6 C px + 85 -0.176122 10 O py 11 0.152516 2 C s - Vector 25 Occ=2.000000D+00 E=-5.913216D-01 + Vector 25 Occ=2.000000D+00 E=-5.913214D-01 MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192368 13 O py 85 -0.190235 10 O py - 58 -0.182949 7 C py 94 0.176246 11 C py - 48 0.150346 6 C px + 112 -0.192368 13 O py 85 0.190235 10 O py + 58 0.182949 7 C py 94 -0.176245 11 C py + 48 -0.150345 6 C px - Vector 26 Occ=2.000000D+00 E=-5.318794D-01 + Vector 26 Occ=2.000000D+00 E=-5.318792D-01 MO Center= 1.4D-01, -1.0D+00, -9.5D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195781 3 C py 94 0.194042 11 C py - 13 -0.184685 2 C py 85 -0.183742 10 O py - 124 -0.161648 17 H s 6 0.150575 1 C s + 22 -0.195782 3 C py 94 -0.194041 11 C py + 13 0.184684 2 C py 85 0.183741 10 O py + 124 0.161649 17 H s 6 -0.150576 1 C s Vector 27 Occ=2.000000D+00 E=-5.100041D-01 MO Center= 2.8D-01, -7.8D-01, -1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.210506 8 O s 30 0.195734 4 C px - 57 -0.191859 7 C px 111 -0.170839 13 O px + 57 -0.191859 7 C px 111 -0.170838 13 O px 4 -0.164966 1 C py 12 0.159396 2 C px - Vector 28 Occ=2.000000D+00 E=-4.989780D-01 + Vector 28 Occ=2.000000D+00 E=-4.989781D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.286091 12 C py 41 0.217258 5 C pz - 76 0.209730 9 O py 40 -0.199272 5 C py + 103 0.286090 12 C py 41 0.217258 5 C pz + 76 0.209730 9 O py 40 -0.199273 5 C py 105 0.173021 12 C s 78 -0.169645 9 O s - 101 0.168660 12 C s + 101 0.168659 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863488D-01 + Vector 29 Occ=2.000000D+00 E=-4.863487D-01 MO Center= 4.2D-01, -2.1D-01, -5.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202185 4 C px 51 0.162132 6 C s - 97 -0.158871 11 C px 85 -0.157674 10 O py - 126 0.156222 18 H s 102 0.154379 12 C px - 113 0.150401 13 O pz + 30 0.202185 4 C px 51 0.162133 6 C s + 97 -0.158872 11 C px 85 -0.157673 10 O py + 126 0.156221 18 H s 102 0.154379 12 C px + 113 0.150400 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.729912D-01 + Vector 30 Occ=2.000000D+00 E=-4.729910D-01 MO Center= 4.0D-01, 8.4D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.301987 9 O s 77 0.265706 9 O pz - 113 -0.230267 13 O pz 74 0.157176 9 O s - 104 -0.151456 12 C pz + 78 0.301987 9 O s 77 0.265707 9 O pz + 113 -0.230264 13 O pz 74 0.157176 9 O s + 104 -0.151457 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.709429D-01 + Vector 31 Occ=2.000000D+00 E=-4.709430D-01 MO Center= -9.8D-01, -7.6D-01, 6.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.254989 8 O s 84 0.251549 10 O px - 87 0.213121 10 O s 67 -0.194460 8 O py - 66 -0.189495 8 O px 57 0.174680 7 C px - 21 0.161897 3 C px 31 -0.157221 4 C py - 3 -0.154310 1 C px 12 -0.154082 2 C px + 69 0.254988 8 O s 84 0.251550 10 O px + 87 0.213123 10 O s 67 -0.194461 8 O py + 66 -0.189492 8 O px 57 0.174685 7 C px + 21 0.161897 3 C px 31 -0.157215 4 C py + 3 -0.154309 1 C px 12 -0.154086 2 C px - Vector 32 Occ=2.000000D+00 E=-4.602856D-01 + Vector 32 Occ=2.000000D+00 E=-4.602857D-01 MO Center= -1.8D-01, 9.5D-01, 4.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.219005 5 C px 102 0.193952 12 C px - 75 0.165080 9 O px 69 0.157924 8 O s - 86 -0.157701 10 O pz + 39 0.219005 5 C px 102 0.193951 12 C px + 75 0.165080 9 O px 69 0.157920 8 O s + 86 -0.157698 10 O pz Vector 33 Occ=2.000000D+00 E=-4.533269D-01 MO Center= -1.2D+00, 7.4D-02, 2.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.274075 11 C pz 68 0.254295 8 O pz - 86 0.254385 10 O pz 90 0.162135 10 O pz + 95 0.274073 11 C pz 68 0.254295 8 O pz + 86 0.254383 10 O pz 90 0.162133 10 O pz 99 0.155770 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501171D-01 + Vector 34 Occ=2.000000D+00 E=-4.501172D-01 MO Center= 5.8D-01, -8.6D-01, -2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229260 1 C py 12 0.226276 2 C px - 122 0.192295 16 H s 13 0.188295 2 C py - 3 0.172909 1 C px 120 -0.169277 15 H s + 4 0.229259 1 C py 12 0.226275 2 C px + 122 0.192294 16 H s 13 0.188294 2 C py + 3 0.172906 1 C px 120 -0.169275 15 H s 49 -0.168007 6 C py - Vector 35 Occ=2.000000D+00 E=-4.183725D-01 + Vector 35 Occ=2.000000D+00 E=-4.183724D-01 MO Center= 4.7D-01, 2.7D+00, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.326839 5 C pz 130 0.256432 20 H s - 131 0.208959 20 H s 40 0.201513 5 C py - 132 -0.154921 21 H s + 41 0.326839 5 C pz 130 0.256431 20 H s + 131 0.208958 20 H s 40 0.201511 5 C py + 132 -0.154923 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089364D-01 + Vector 36 Occ=2.000000D+00 E=-4.089363D-01 MO Center= 4.5D-01, 3.5D-02, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270640 9 O pz 113 0.196466 13 O pz - 104 -0.193821 12 C pz 22 0.184172 3 C py - 81 0.151527 9 O pz + 77 0.270638 9 O pz 113 0.196466 13 O pz + 104 -0.193820 12 C pz 22 0.184172 3 C py + 81 0.151526 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.039035D-01 + Vector 37 Occ=2.000000D+00 E=-4.039037D-01 MO Center= -1.1D+00, 4.5D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.280362 8 O px 84 0.278879 10 O px - 53 -0.178475 6 C py 87 0.177989 10 O s - 85 0.176541 10 O py 97 0.173499 11 C px - 70 0.169236 8 O px 93 -0.157895 11 C px - 51 -0.154971 6 C s 88 0.151071 10 O px + 66 0.280360 8 O px 84 0.278880 10 O px + 53 -0.178474 6 C py 87 0.177990 10 O s + 85 0.176539 10 O py 97 0.173498 11 C px + 70 0.169235 8 O px 93 -0.157895 11 C px + 51 -0.154969 6 C s 88 0.151072 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933638D-01 + Vector 38 Occ=2.000000D+00 E=-3.933637D-01 MO Center= 7.4D-01, 4.3D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.250877 13 O px 39 -0.231847 5 C px - 21 -0.219815 3 C px 30 0.203729 4 C px - 3 0.185815 1 C px 115 0.153287 13 O px - 75 0.151320 9 O px + 111 0.250876 13 O px 39 -0.231847 5 C px + 21 -0.219814 3 C px 30 0.203729 4 C px + 3 0.185814 1 C px 115 0.153287 13 O px + 75 0.151322 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835821D-01 + Vector 39 Occ=2.000000D+00 E=-3.835823D-01 MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.216560 4 C py 4 0.198378 1 C py - 22 -0.193381 3 C py 13 -0.167767 2 C py + 31 0.216560 4 C py 4 0.198377 1 C py + 22 -0.193380 3 C py 13 -0.167767 2 C py 23 0.164784 3 C pz 124 0.162378 17 H s 14 0.160955 2 C pz 125 0.150383 17 H s - Vector 40 Occ=2.000000D+00 E=-3.690766D-01 + Vector 40 Occ=2.000000D+00 E=-3.690768D-01 MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.291226 9 O px 102 0.196133 12 C px - 79 0.184537 9 O px 57 -0.180816 7 C px - 30 -0.170995 4 C px 3 -0.165242 1 C px - 21 0.159714 3 C px 39 -0.152792 5 C px + 75 0.291225 9 O px 102 0.196133 12 C px + 79 0.184537 9 O px 57 -0.180817 7 C px + 30 -0.170998 4 C px 3 -0.165245 1 C px + 21 0.159716 3 C px 39 -0.152792 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638081D-01 + Vector 41 Occ=2.000000D+00 E=-3.638078D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272648 13 O pz 117 0.187631 13 O pz - 5 -0.185635 1 C pz 32 -0.185542 4 C pz - 112 -0.170435 13 O py 49 -0.159095 6 C py + 113 0.272649 13 O pz 117 0.187631 13 O pz + 5 -0.185636 1 C pz 32 -0.185542 4 C pz + 112 -0.170437 13 O py 49 -0.159095 6 C py 77 0.150414 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.250938D-01 + Vector 42 Occ=2.000000D+00 E=-3.250940D-01 MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.419637 10 O pz 68 -0.367183 8 O pz - 90 0.329812 10 O pz 72 -0.259112 8 O pz - 111 0.206787 13 O px 115 0.151150 13 O px + 86 0.419641 10 O pz 68 -0.367184 8 O pz + 90 0.329815 10 O pz 72 -0.259113 8 O pz + 111 0.206778 13 O px 115 0.151143 13 O px Vector 43 Occ=2.000000D+00 E=-3.142299D-01 MO Center= 3.1D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.426045 13 O px 75 -0.341666 9 O px - 115 0.315262 13 O px 79 -0.241417 9 O px - 86 -0.209450 10 O pz 90 -0.153958 10 O pz + 111 0.426049 13 O px 75 -0.341668 9 O px + 115 0.315265 13 O px 79 -0.241419 9 O px + 86 -0.209441 10 O pz 90 -0.153951 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885057D-01 + Vector 44 Occ=2.000000D+00 E=-2.885060D-01 MO Center= -1.7D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.432334 8 O py 71 0.285070 8 O py - 66 -0.276211 8 O px 76 -0.276448 9 O py - 51 0.251162 6 C s 85 0.202149 10 O py - 98 0.198317 11 C py 89 0.194269 10 O py - 80 -0.178355 9 O py 87 -0.172325 10 O s + 67 0.432349 8 O py 71 0.285081 8 O py + 66 -0.276222 8 O px 76 -0.276415 9 O py + 51 0.251169 6 C s 85 0.202157 10 O py + 98 0.198322 11 C py 89 0.194276 10 O py + 80 -0.178333 9 O py 87 -0.172330 10 O s - Vector 45 Occ=2.000000D+00 E=-2.847307D-01 + Vector 45 Occ=2.000000D+00 E=-2.847308D-01 MO Center= -2.0D-01, 9.4D-01, 7.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.478268 9 O py 80 0.310985 9 O py - 67 0.242581 8 O py 42 -0.200632 5 C s - 114 0.179727 13 O s 71 0.164423 8 O py - 66 -0.153540 8 O px 107 0.151149 12 C py + 76 0.478287 9 O py 80 0.310996 9 O py + 67 0.242550 8 O py 42 -0.200638 5 C s + 114 0.179735 13 O s 71 0.164403 8 O py + 66 -0.153521 8 O px 107 0.151155 12 C py - Vector 46 Occ=2.000000D+00 E=-2.731559D-01 + Vector 46 Occ=2.000000D+00 E=-2.731558D-01 MO Center= 3.8D-01, -1.4D+00, -6.0D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.316531 6 C pz 32 -0.287702 4 C pz - 14 -0.234177 2 C pz 54 0.229626 6 C pz - 5 0.227224 1 C pz 68 -0.219629 8 O pz + 14 -0.234176 2 C pz 54 0.229626 6 C pz + 5 0.227223 1 C pz 68 -0.219626 8 O pz 36 -0.204412 4 C pz 18 -0.163306 2 C pz - 72 -0.160526 8 O pz + 72 -0.160524 8 O pz Vector 47 Occ=2.000000D+00 E=-2.604644D-01 MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.292867 3 C pz 59 -0.288119 7 C pz + 23 0.292866 3 C pz 59 -0.288119 7 C pz 113 0.244849 13 O pz 14 -0.222299 2 C pz - 27 0.212139 3 C pz 117 0.199479 13 O pz + 27 0.212138 3 C pz 117 0.199479 13 O pz 5 0.195770 1 C pz 63 -0.174036 7 C pz - 18 -0.169399 2 C pz + 18 -0.169400 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.424376D-02 + Vector 48 Occ=0.000000D+00 E=-6.424371D-02 MO Center= -4.0D-01, -1.0D+00, -2.5D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.326263 11 C pz 36 0.317719 4 C pz - 54 0.276321 6 C pz 32 0.274215 4 C pz - 68 -0.271067 8 O pz 72 -0.260500 8 O pz - 9 -0.251295 1 C pz 99 0.245699 11 C pz - 59 -0.232350 7 C pz 63 -0.230663 7 C pz + 95 0.326262 11 C pz 36 0.317719 4 C pz + 54 0.276319 6 C pz 32 0.274214 4 C pz + 68 -0.271066 8 O pz 72 -0.260499 8 O pz + 9 -0.251294 1 C pz 99 0.245699 11 C pz + 59 -0.232350 7 C pz 63 -0.230664 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.005847D-02 + Vector 49 Occ=0.000000D+00 E=-2.005854D-02 MO Center= 7.8D-01, -5.9D-01, 8.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.379008 2 C pz 9 0.368230 1 C pz - 27 -0.331128 3 C pz 63 -0.297087 7 C pz - 102 0.294928 12 C px 14 0.286052 2 C pz + 27 -0.331127 3 C pz 63 -0.297086 7 C pz + 102 0.294927 12 C px 14 0.286052 2 C pz 5 0.279473 1 C pz 59 -0.279945 7 C pz - 106 0.260648 12 C px 23 -0.248639 3 C pz + 106 0.260647 12 C px 23 -0.248638 3 C pz - Vector 50 Occ=0.000000D+00 E=-5.056353D-03 + Vector 50 Occ=0.000000D+00 E=-5.056259D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.473448 12 C px 106 0.398448 12 C px 79 -0.335344 9 O px 75 -0.331293 9 O px - 129 0.324764 19 H s 133 -0.272800 21 H s + 129 0.324765 19 H s 133 -0.272798 21 H s 27 0.238663 3 C pz 63 0.237838 7 C pz - 15 0.214672 2 C s 9 -0.211504 1 C pz + 15 0.214672 2 C s 9 -0.211503 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.922772D-02 + Vector 51 Occ=0.000000D+00 E= 3.922741D-02 MO Center= -2.7D-01, -1.2D+00, -6.9D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.447345 4 C pz 95 -0.435627 11 C pz - 99 -0.420605 11 C pz 27 -0.326397 3 C pz - 54 0.326385 6 C pz 18 -0.310175 2 C pz - 32 0.288292 4 C pz 72 0.270379 8 O pz - 50 0.259202 6 C pz 68 0.249101 8 O pz + 36 0.447343 4 C pz 95 -0.435625 11 C pz + 99 -0.420602 11 C pz 27 -0.326396 3 C pz + 54 0.326387 6 C pz 18 -0.310173 2 C pz + 32 0.288292 4 C pz 72 0.270378 8 O pz + 50 0.259202 6 C pz 68 0.249100 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.944039D-02 + Vector 52 Occ=0.000000D+00 E= 5.944103D-02 MO Center= -2.5D+00, 1.1D+00, -2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.324382 14 H s 87 -0.824026 10 O s - 96 0.507543 11 C s 52 0.441345 6 C px - 88 0.439426 10 O px 42 -0.370352 5 C s - 60 -0.371357 7 C s 129 0.362221 19 H s - 84 0.274120 10 O px 51 -0.272494 6 C s + 119 1.324380 14 H s 87 -0.824027 10 O s + 96 0.507547 11 C s 52 0.441344 6 C px + 88 0.439425 10 O px 42 -0.370358 5 C s + 60 -0.371357 7 C s 129 0.362229 19 H s + 84 0.274118 10 O px 51 -0.272491 6 C s - Vector 53 Occ=0.000000D+00 E= 8.476935D-02 + Vector 53 Occ=0.000000D+00 E= 8.476923D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.964878 18 H s 123 0.822866 16 H s - 33 -0.802776 4 C s 125 0.734803 17 H s - 24 -0.664764 3 C s 42 0.559932 5 C s - 121 0.498507 15 H s 15 -0.475817 2 C s - 114 0.461922 13 O s 6 -0.438651 1 C s + 127 0.964872 18 H s 123 0.822862 16 H s + 33 -0.802771 4 C s 125 0.734796 17 H s + 24 -0.664760 3 C s 42 0.559944 5 C s + 121 0.498505 15 H s 15 -0.475815 2 C s + 114 0.461927 13 O s 6 -0.438650 1 C s Vector 54 Occ=0.000000D+00 E= 1.109476D-01 MO Center= 5.9D-01, 2.8D+00, -3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.118992 5 C s 133 -1.108986 21 H s - 131 -0.979271 20 H s 129 -0.843254 19 H s - 105 -0.637275 12 C s 114 0.453260 13 O s - 125 -0.409775 17 H s 123 -0.400732 16 H s - 119 0.358788 14 H s 127 -0.327553 18 H s + 42 2.118982 5 C s 133 -1.108971 21 H s + 131 -0.979275 20 H s 129 -0.843247 19 H s + 105 -0.637276 12 C s 114 0.453263 13 O s + 125 -0.409788 17 H s 123 -0.400734 16 H s + 119 0.358794 14 H s 127 -0.327565 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282821D-01 + Vector 55 Occ=0.000000D+00 E= 1.282820D-01 MO Center= 7.7D-01, 2.6D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024230 17 H s 133 -0.832579 21 H s - 129 -0.723294 19 H s 45 -0.710623 5 C pz - 24 -0.706007 3 C s 114 -0.584252 13 O s - 131 0.556721 20 H s 42 0.498241 5 C s - 26 0.493166 3 C py 127 0.467850 18 H s + 125 1.024225 17 H s 133 -0.832593 21 H s + 129 -0.723301 19 H s 45 -0.710621 5 C pz + 24 -0.706003 3 C s 114 -0.584248 13 O s + 131 0.556699 20 H s 42 0.498271 5 C s + 26 0.493163 3 C py 127 0.467854 18 H s - Vector 56 Occ=0.000000D+00 E= 1.408203D-01 + Vector 56 Occ=0.000000D+00 E= 1.408202D-01 MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.262679 16 H s 24 1.003869 3 C s - 121 -0.947566 15 H s 15 -0.923017 2 C s - 125 -0.842712 17 H s 33 -0.646479 4 C s - 127 0.624696 18 H s 7 -0.589616 1 C px - 6 0.579976 1 C s 129 -0.493316 19 H s + 123 1.262681 16 H s 24 1.003871 3 C s + 121 -0.947567 15 H s 15 -0.923018 2 C s + 125 -0.842712 17 H s 33 -0.646477 4 C s + 127 0.624692 18 H s 7 -0.589617 1 C px + 6 0.579974 1 C s 129 -0.493303 19 H s Vector 57 Occ=0.000000D+00 E= 1.509114D-01 MO Center= 4.5D-01, -7.5D-01, -1.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.746568 12 C s 131 -0.619361 20 H s - 33 0.521904 4 C s 54 0.514981 6 C pz - 127 -0.500606 18 H s 9 -0.476012 1 C pz - 44 0.476673 5 C py 27 0.418206 3 C pz - 121 0.417043 15 H s 6 -0.398977 1 C s + 105 0.746570 12 C s 131 -0.619408 20 H s + 33 0.521903 4 C s 54 0.514978 6 C pz + 127 -0.500598 18 H s 9 -0.476009 1 C pz + 44 0.476691 5 C py 27 0.418201 3 C pz + 121 0.417040 15 H s 6 -0.398977 1 C s - Vector 58 Occ=0.000000D+00 E= 1.588683D-01 + Vector 58 Occ=0.000000D+00 E= 1.588680D-01 MO Center= 6.6D-01, 1.4D+00, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.319240 20 H s 133 -0.863502 21 H s - 6 -0.741762 1 C s 127 -0.713415 18 H s - 121 0.679117 15 H s 96 0.632850 11 C s - 44 -0.613062 5 C py 45 -0.606589 5 C pz - 15 -0.574440 2 C s 43 0.549091 5 C px + 131 1.319218 20 H s 133 -0.863503 21 H s + 6 -0.741772 1 C s 127 -0.713438 18 H s + 121 0.679120 15 H s 96 0.632862 11 C s + 44 -0.613044 5 C py 45 -0.606590 5 C pz + 15 -0.574446 2 C s 43 0.549082 5 C px Vector 59 Occ=0.000000D+00 E= 1.673429D-01 MO Center= 1.7D+00, 1.1D-02, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.402552 18 H s 123 -1.091840 16 H s - 129 1.039717 19 H s 16 0.931720 2 C px - 34 -0.918030 4 C px 33 -0.847550 4 C s - 43 0.825316 5 C px 6 0.804818 1 C s - 133 -0.733739 21 H s 125 -0.690031 17 H s + 127 1.402553 18 H s 123 -1.091854 16 H s + 129 1.039700 19 H s 16 0.931728 2 C px + 34 -0.918032 4 C px 33 -0.847552 4 C s + 43 0.825308 5 C px 6 0.804818 1 C s + 133 -0.733734 21 H s 125 -0.690040 17 H s Vector 60 Occ=0.000000D+00 E= 1.726274D-01 MO Center= 8.0D-01, 1.7D+00, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.151579 19 H s 133 -0.973783 21 H s - 43 0.903426 5 C px 123 0.907004 16 H s - 16 -0.685544 2 C px 127 -0.678226 18 H s - 131 -0.646567 20 H s 105 0.614019 12 C s - 125 0.597146 17 H s 44 0.582662 5 C py + 129 1.151592 19 H s 133 -0.973789 21 H s + 43 0.903437 5 C px 123 0.906982 16 H s + 16 -0.685525 2 C px 127 -0.678194 18 H s + 131 -0.646575 20 H s 105 0.614019 12 C s + 125 0.597129 17 H s 44 0.582665 5 C py Vector 61 Occ=0.000000D+00 E= 1.835812D-01 MO Center= 1.5D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.420065 15 H s 125 -1.141041 17 H s - 15 -1.055629 2 C s 60 0.985467 7 C s - 105 0.987481 12 C s 24 0.913578 3 C s - 26 -0.784540 3 C py 8 0.780246 1 C py - 7 0.694424 1 C px 35 0.675918 4 C py + 121 1.420059 15 H s 125 -1.141052 17 H s + 15 -1.055625 2 C s 60 0.985472 7 C s + 105 0.987477 12 C s 24 0.913583 3 C s + 26 -0.784547 3 C py 8 0.780248 1 C py + 7 0.694423 1 C px 35 0.675921 4 C py - Vector 62 Occ=0.000000D+00 E= 2.142044D-01 - MO Center= -9.4D-01, -4.8D-02, -1.8D-02, r^2= 6.7D+00 + Vector 62 Occ=0.000000D+00 E= 2.142040D-01 + MO Center= -9.5D-01, -4.8D-02, -1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.991777 11 C s 6 1.218215 1 C s - 105 1.095947 12 C s 52 0.879441 6 C px - 121 -0.799760 15 H s 33 -0.780220 4 C s - 51 -0.588482 6 C s 89 0.576110 10 O py - 87 -0.541114 10 O s 25 0.500889 3 C px + 96 1.991781 11 C s 6 1.218216 1 C s + 105 1.095930 12 C s 52 0.879443 6 C px + 121 -0.799778 15 H s 33 -0.780221 4 C s + 51 -0.588484 6 C s 89 0.576109 10 O py + 87 -0.541112 10 O s 25 0.500887 3 C px - Vector 63 Occ=0.000000D+00 E= 2.280766D-01 + Vector 63 Occ=0.000000D+00 E= 2.280763D-01 MO Center= 4.4D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.961319 12 C s 42 -1.288315 5 C s - 96 -1.011037 11 C s 44 0.996744 5 C py - 24 -0.842747 3 C s 45 -0.713497 5 C pz - 107 0.697493 12 C py 60 -0.624866 7 C s - 51 0.589306 6 C s 15 0.541730 2 C s + 105 1.961332 12 C s 42 -1.288309 5 C s + 96 -1.011024 11 C s 44 0.996745 5 C py + 24 -0.842744 3 C s 45 -0.713497 5 C pz + 107 0.697486 12 C py 60 -0.624884 7 C s + 51 0.589299 6 C s 15 0.541735 2 C s - Vector 64 Occ=0.000000D+00 E= 2.407972D-01 + Vector 64 Occ=0.000000D+00 E= 2.407969D-01 MO Center= 1.4D-01, -7.2D-01, -7.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.150631 7 C s 33 -1.046876 4 C s - 51 -0.992233 6 C s 16 0.984791 2 C px - 26 0.943149 3 C py 125 0.832710 17 H s - 62 -0.728305 7 C py 17 -0.683012 2 C py - 98 -0.652868 11 C py 69 -0.594757 8 O s + 60 2.150626 7 C s 33 -1.046872 4 C s + 51 -0.992233 6 C s 16 0.984790 2 C px + 26 0.943144 3 C py 125 0.832709 17 H s + 62 -0.728307 7 C py 17 -0.683010 2 C py + 98 -0.652868 11 C py 69 -0.594745 8 O s - Vector 65 Occ=0.000000D+00 E= 2.688163D-01 + Vector 65 Occ=0.000000D+00 E= 2.688165D-01 MO Center= 4.1D-01, 1.2D+00, 8.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.567588 12 C py 42 -1.441474 5 C s - 44 1.016879 5 C py 6 0.724740 1 C s - 53 0.725654 6 C py 78 0.711117 9 O s - 8 0.672885 1 C py 24 0.650373 3 C s - 45 -0.630260 5 C pz 108 -0.595853 12 C pz + 107 -1.567597 12 C py 42 1.441481 5 C s + 44 -1.016886 5 C py 6 -0.724735 1 C s + 53 -0.725651 6 C py 78 -0.711125 9 O s + 8 -0.672879 1 C py 24 -0.650360 3 C s + 45 0.630262 5 C pz 108 0.595857 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.806221D-01 + Vector 66 Occ=0.000000D+00 E= 2.806219D-01 MO Center= 7.5D-03, -1.2D+00, 4.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.989361 4 C s 6 -1.490591 1 C s - 25 -1.414445 3 C px 96 1.125096 11 C s - 17 1.009048 2 C py 34 -0.987462 4 C px - 69 -0.899579 8 O s 97 -0.870882 11 C px - 51 0.789203 6 C s 7 -0.616307 1 C px + 33 1.989363 4 C s 6 -1.490602 1 C s + 25 -1.414452 3 C px 96 1.125080 11 C s + 17 1.009051 2 C py 34 -0.987464 4 C px + 69 -0.899582 8 O s 97 -0.870884 11 C px + 51 0.789201 6 C s 7 -0.616311 1 C px - Vector 67 Occ=0.000000D+00 E= 3.123923D-01 + Vector 67 Occ=0.000000D+00 E= 3.123920D-01 MO Center= 5.1D-01, -2.3D-01, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.228327 3 C s 108 1.569169 12 C pz - 78 -1.370927 9 O s 7 -1.208430 1 C px - 53 1.167508 6 C py 8 1.143654 1 C py - 26 0.976816 3 C py 34 0.912813 4 C px - 60 -0.867027 7 C s 35 0.788534 4 C py + 24 2.228284 3 C s 108 1.569188 12 C pz + 78 -1.370945 9 O s 7 -1.208392 1 C px + 53 1.167538 6 C py 8 1.143684 1 C py + 26 0.976798 3 C py 34 0.912816 4 C px + 60 -0.867028 7 C s 35 0.788472 4 C py - Vector 68 Occ=0.000000D+00 E= 3.155478D-01 + Vector 68 Occ=0.000000D+00 E= 3.155477D-01 MO Center= 8.2D-01, -1.2D+00, -3.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.529495 2 C s 35 -1.596690 4 C py - 24 -1.309585 3 C s 6 1.195224 1 C s - 97 -1.069681 11 C px 61 -0.985489 7 C px - 16 -0.974357 2 C px 52 -0.927619 6 C px - 7 0.918603 1 C px 51 -0.865260 6 C s + 15 2.529509 2 C s 35 -1.596718 4 C py + 24 -1.309663 3 C s 6 1.195218 1 C s + 97 -1.069666 11 C px 61 -0.985490 7 C px + 16 -0.974350 2 C px 52 -0.927619 6 C px + 7 0.918644 1 C px 51 -0.865237 6 C s Vector 69 Occ=0.000000D+00 E= 3.374312D-01 MO Center= 3.7D-01, 2.4D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.201154 7 C s 108 1.872258 12 C pz - 51 1.596421 6 C s 8 -1.541033 1 C py - 53 -1.498656 6 C py 78 -1.270571 9 O s - 6 -1.120134 1 C s 24 -0.988034 3 C s - 17 -0.919795 2 C py 116 0.889529 13 O py + 60 2.201150 7 C s 108 1.872254 12 C pz + 51 1.596435 6 C s 8 -1.541034 1 C py + 53 -1.498652 6 C py 78 -1.270568 9 O s + 6 -1.120142 1 C s 24 -0.988037 3 C s + 17 -0.919803 2 C py 116 0.889527 13 O py - Vector 70 Occ=0.000000D+00 E= 3.593577D-01 + Vector 70 Occ=0.000000D+00 E= 3.593571D-01 MO Center= -3.5D-01, -6.8D-01, -7.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.899305 6 C s 97 -2.017489 11 C px - 33 -1.674838 4 C s 52 -1.486134 6 C px - 17 -1.447076 2 C py 96 -1.414712 11 C s - 61 1.123986 7 C px 53 0.885707 6 C py - 35 -0.686964 4 C py 98 0.629429 11 C py + 51 2.899279 6 C s 97 -2.017480 11 C px + 33 -1.674827 4 C s 52 -1.486144 6 C px + 17 -1.447075 2 C py 96 -1.414715 11 C s + 61 1.123972 7 C px 53 0.885689 6 C py + 35 -0.686974 4 C py 98 0.629426 11 C py - Vector 71 Occ=0.000000D+00 E= 3.945077D-01 + Vector 71 Occ=0.000000D+00 E= 3.945075D-01 MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.263608 1 C s 60 -2.175516 7 C s - 25 1.976632 3 C px 51 1.977408 6 C s - 98 -1.341543 11 C py 35 1.297312 4 C py - 69 -1.290616 8 O s 52 1.273691 6 C px - 61 1.181168 7 C px 15 -1.086884 2 C s + 6 2.263602 1 C s 60 -2.175503 7 C s + 25 1.976634 3 C px 51 1.977447 6 C s + 98 -1.341528 11 C py 35 1.297300 4 C py + 69 -1.290625 8 O s 52 1.273675 6 C px + 61 1.181179 7 C px 15 -1.086883 2 C s - Vector 72 Occ=0.000000D+00 E= 4.923517D-01 + Vector 72 Occ=0.000000D+00 E= 4.923519D-01 MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.442141 1 C s 53 2.338459 6 C py - 15 -2.279016 2 C s 24 -2.013734 3 C s - 33 1.995379 4 C s 8 1.755779 1 C py - 16 1.695443 2 C px 34 -1.676825 4 C px - 62 -1.656744 7 C py 26 -1.493739 3 C py + 6 2.442139 1 C s 53 2.338447 6 C py + 15 -2.279007 2 C s 24 -2.013726 3 C s + 33 1.995372 4 C s 8 1.755769 1 C py + 16 1.695435 2 C px 34 -1.676812 4 C px + 62 -1.656744 7 C py 26 -1.493732 3 C py - Vector 73 Occ=0.000000D+00 E= 4.989000D-01 + Vector 73 Occ=0.000000D+00 E= 4.988999D-01 MO Center= 3.5D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.162383 6 C py 6 2.031637 1 C s - 15 -1.859882 2 C s 8 1.685791 1 C py - 24 -1.688597 3 C s 61 1.654314 7 C px - 34 -1.645240 4 C px 33 1.580081 4 C s - 16 1.494300 2 C px 26 -1.327610 3 C py + 53 2.162404 6 C py 6 2.031664 1 C s + 15 -1.859898 2 C s 8 1.685807 1 C py + 24 -1.688611 3 C s 61 1.654322 7 C px + 34 -1.645252 4 C px 33 1.580098 4 C s + 16 1.494314 2 C px 26 -1.327621 3 C py - Vector 74 Occ=0.000000D+00 E= 5.118224D-01 + Vector 74 Occ=0.000000D+00 E= 5.118218D-01 MO Center= 2.2D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.512578 6 C px 6 -1.315612 1 C s - 33 -1.295584 4 C s 15 1.198262 2 C s - 60 -1.188318 7 C s 7 -1.171725 1 C px - 24 1.161194 3 C s 35 -1.118193 4 C py - 62 1.072397 7 C py 61 0.901691 7 C px + 52 1.512529 6 C px 6 -1.315580 1 C s + 33 -1.295549 4 C s 15 1.198232 2 C s + 60 -1.188294 7 C s 7 -1.171684 1 C px + 24 1.161165 3 C s 35 -1.118151 4 C py + 62 1.072370 7 C py 61 0.901659 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -23249,13 +23258,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02923887 y = -0.01520946 z = 0.08901107 + x = -0.02923846 y = -0.01520946 z = 0.08901108 moments of inertia (a.u.) ------------------ - 2476.282824856970 84.778573674262 71.655725325848 - 84.778573674262 1589.138927694662 -40.836119164273 - 71.655725325848 -40.836119164273 3660.571491642558 + 2476.284454184947 84.779777993019 71.656004904024 + 84.779777993019 1589.139763295514 -40.835100045531 + 71.656004904024 -40.835100045531 3660.570380736528 Multipole analysis of the density --------------------------------- @@ -23264,16 +23273,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.683009 -0.224208 -0.224208 1.131424 - 1 0 1 0 0.242093 -0.482251 -0.482251 1.206595 - 1 0 0 1 -0.802434 -3.667183 -3.667183 6.531932 + 1 1 0 0 0.683006 -0.224226 -0.224226 1.131458 + 1 0 1 0 0.242089 -0.482252 -0.482252 1.206594 + 1 0 0 1 -0.802441 -3.667186 -3.667186 6.531931 - 2 2 0 0 -51.868508 -399.267158 -399.267158 746.665809 - 2 1 1 0 -6.376538 25.100867 25.100867 -56.578273 - 2 1 0 1 0.546104 20.480569 20.480569 -40.415033 - 2 0 2 0 -44.660108 -659.382094 -659.382094 1274.104080 - 2 0 1 1 -2.774105 -5.612751 -5.612751 8.451397 - 2 0 0 2 -60.410206 -83.567251 -83.567251 106.724296 + 2 2 0 0 -51.868494 -399.266882 -399.266882 746.665269 + 2 1 1 0 -6.376508 25.101212 25.101212 -56.578933 + 2 1 0 1 0.546169 20.480648 20.480648 -40.415127 + 2 0 2 0 -44.660077 -659.382090 -659.382090 1274.104104 + 2 0 1 1 -2.774093 -5.612496 -5.612496 8.450900 + 2 0 0 2 -60.410226 -83.567734 -83.567734 106.725241 Parallel integral file used 507 records with 0 large values @@ -23294,27 +23303,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32559958 -2.30833019 0.21170048 - 2 C 6.0000 1.99092284 -0.87749534 -0.37453596 - 3 C 6.0000 0.89697962 -2.97116230 0.15683738 - 4 C 6.0000 2.06131717 -2.25209805 -0.14318213 - 5 C 6.0000 0.44591184 3.47841981 -0.27721907 - 6 C 6.0000 -0.42468454 -0.92305589 -0.03145764 - 7 C 6.0000 0.76121750 -0.21766391 -0.31709154 - 8 O 8.0000 -2.79787066 -1.00170185 0.35229582 - 9 O 8.0000 0.38494031 1.84440219 1.54164384 - 10 O 8.0000 -1.89977006 0.97134999 -0.33347772 - 11 C 6.0000 -1.79040587 -0.35721135 0.02757108 - 12 C 6.0000 0.51617201 2.12365062 0.35615970 - 13 O 8.0000 0.78494308 1.15666498 -0.62982152 - 14 H 1.0000 -2.84007560 1.24152014 -0.24775056 - 15 H 1.0000 -1.24096175 -2.84273891 0.43672206 - 16 H 1.0000 2.87632009 -0.29710668 -0.60325220 - 17 H 1.0000 0.94447175 -4.03756080 0.34418296 - 18 H 1.0000 3.01980957 -2.75727414 -0.19242030 - 19 H 1.0000 -0.40372900 3.50836314 -0.96660334 - 20 H 1.0000 0.32515502 4.23675010 0.49652437 - 21 H 1.0000 1.35054436 3.67650732 -0.85974151 + 1 C 6.0000 -0.32559909 -2.30832819 0.21170983 + 2 C 6.0000 1.99092063 -0.87749585 -0.37454647 + 3 C 6.0000 0.89697986 -2.97116094 0.15684573 + 4 C 6.0000 2.06131583 -2.25209884 -0.14318571 + 5 C 6.0000 0.44591436 3.47842327 -0.27721248 + 6 C 6.0000 -0.42468561 -0.92305593 -0.03145467 + 7 C 6.0000 0.76121520 -0.21766431 -0.31709573 + 8 O 8.0000 -2.79787378 -1.00170816 0.35228787 + 9 O 8.0000 0.38495126 1.84440213 1.54164653 + 10 O 8.0000 -1.89977166 0.97134484 -0.33348852 + 11 C 6.0000 -1.79040998 -0.35721613 0.02756730 + 12 C 6.0000 0.51617522 2.12365182 0.35616176 + 13 O 8.0000 0.78493676 1.15666689 -0.62982198 + 14 H 1.0000 -2.84007634 1.24151138 -0.24777412 + 15 H 1.0000 -1.24095869 -2.84273741 0.43673798 + 16 H 1.0000 2.87631722 -0.29710901 -0.60327129 + 17 H 1.0000 0.94447267 -4.03755749 0.34419960 + 18 H 1.0000 3.01980761 -2.75727620 -0.19242776 + 19 H 1.0000 -0.40372801 3.50837187 -0.96659464 + 20 H 1.0000 0.32515883 4.23675022 0.49653551 + 21 H 1.0000 1.35054581 3.67651493 -0.85973451 Atomic Mass ----------- @@ -23324,13 +23333,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.6867636547 + Effective nuclear repulsion energy (a.u.) 778.6864282115 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1347081042 1.2557286568 6.6243943331 + 1.1346636690 1.2556157701 6.6242441084 NWChem DFT Module @@ -23411,21 +23420,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1679.9 - Time prior to 1st pass: 1679.9 + Time after variat. SCF: 1587.1 + Time prior to 1st pass: 1587.1 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12909 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.958D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66277 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -23434,21 +23443,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4955483286 -1.43D+03 2.35D-04 4.78D-04 1698.4 - d= 0,ls=0.0,diis 2 -648.4956766361 -1.28D-04 3.53D-05 6.87D-06 1704.9 - d= 0,ls=0.0,diis 3 -648.4956772943 -6.58D-07 2.07D-05 9.22D-06 1711.3 - d= 0,ls=0.0,diis 4 -648.4956780618 -7.68D-07 7.49D-06 1.51D-06 1717.9 + d= 0,ls=0.0,diis 1 -648.4955486872 -1.43D+03 2.35D-04 4.77D-04 1605.9 + d= 0,ls=0.0,diis 2 -648.4956766370 -1.28D-04 3.52D-05 6.85D-06 1611.6 + d= 0,ls=0.0,diis 3 -648.4956772942 -6.57D-07 2.06D-05 9.18D-06 1617.4 + d= 0,ls=0.0,diis 4 -648.4956780586 -7.64D-07 7.48D-06 1.51D-06 1623.1 - Total DFT energy = -648.495678061833 - One electron energy = -2428.703232286931 - Coulomb energy = 1087.641886452767 - Exchange-Corr. energy = -86.121095882383 - Nuclear repulsion energy = 778.686763654714 + Total DFT energy = -648.495678058561 + One electron energy = -2428.702563609985 + Coulomb energy = 1087.641552461751 + Exchange-Corr. energy = -86.121095121840 + Nuclear repulsion energy = 778.686428211514 - Numeric. integr. density = 93.999971755598 + Numeric. integr. density = 93.999971755066 - Total iterative time = 38.0s + Total iterative time = 36.0s @@ -23465,71 +23474,71 @@ aspirin MO Center= -1.5D+00, 4.9D-01, -2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.319654 10 O s 83 0.298055 10 O s - 92 0.209518 11 C s 65 0.199880 8 O s - 114 0.196680 13 O s 69 0.184275 8 O s - 110 0.162783 13 O s + 87 0.319658 10 O s 83 0.298059 10 O s + 92 0.209523 11 C s 65 0.199886 8 O s + 114 0.196669 13 O s 69 0.184280 8 O s + 110 0.162773 13 O s Vector 15 Occ=2.000000D+00 E=-1.113880D+00 - MO Center= -7.4D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + MO Center= -7.3D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.320988 13 O s 110 0.285623 13 O s - 74 0.214615 9 O s 78 0.208914 9 O s - 101 0.204156 12 C s 87 -0.175674 10 O s - 83 -0.162915 10 O s + 114 0.320993 13 O s 110 0.285628 13 O s + 74 0.214620 9 O s 78 0.208919 9 O s + 101 0.204160 12 C s 87 -0.175662 10 O s + 83 -0.162904 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040193D+00 + Vector 16 Occ=2.000000D+00 E=-1.040192D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.354220 13 O s 74 -0.350090 9 O s - 78 -0.346478 9 O s 110 0.280728 13 O s - 104 -0.216732 12 C pz 73 0.158518 9 O s + 114 -0.354221 13 O s 74 0.350089 9 O s + 78 0.346477 9 O s 110 -0.280729 13 O s + 104 0.216732 12 C pz 73 -0.158518 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030192D+00 + Vector 17 Occ=2.000000D+00 E=-1.030193D+00 MO Center= -2.3D+00, -2.0D-01, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.376574 8 O s 87 -0.353222 10 O s - 65 0.350664 8 O s 83 -0.298307 10 O s - 94 -0.180540 11 C py 64 -0.160645 8 O s + 69 0.376572 8 O s 87 -0.353223 10 O s + 65 0.350662 8 O s 83 -0.298308 10 O s + 94 -0.180540 11 C py 64 -0.160644 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821233D-01 + Vector 18 Occ=2.000000D+00 E=-8.821232D-01 MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201826 6 C s 2 0.179737 1 C s - 56 0.172554 7 C s 11 0.169178 2 C s + 56 0.172554 7 C s 11 0.169177 2 C s 20 0.166938 3 C s 29 0.167622 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919484D-01 + Vector 19 Occ=2.000000D+00 E=-7.919483D-01 MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.225833 4 C s 47 -0.220358 6 C s + 29 0.225834 4 C s 47 -0.220359 6 C s 20 0.168393 3 C s 33 0.161093 4 C s - Vector 20 Occ=2.000000D+00 E=-7.860694D-01 + Vector 20 Occ=2.000000D+00 E=-7.860692D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195318 1 C s 11 -0.192319 2 C s - 38 0.180182 5 C s 42 0.161862 5 C s + 38 0.180183 5 C s 42 0.161862 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513372D-01 + Vector 21 Occ=2.000000D+00 E=-7.513371D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261368 5 C s 42 0.240225 5 C s - 20 -0.185427 3 C s 11 0.155013 2 C s + 38 0.261369 5 C s 42 0.240225 5 C s + 20 -0.185426 3 C s 11 0.155012 2 C s - Vector 22 Occ=2.000000D+00 E=-6.835406D-01 + Vector 22 Occ=2.000000D+00 E=-6.835405D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207526 11 C s 29 0.192716 4 C s - 96 0.171031 11 C s 84 0.167239 10 O px + 96 0.171032 11 C s 84 0.167240 10 O px 85 -0.161756 10 O py Vector 23 Occ=2.000000D+00 E=-6.469760D-01 @@ -23538,193 +23547,193 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 112 0.257811 13 O py 20 -0.174211 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138162D-01 + Vector 24 Occ=2.000000D+00 E=-6.138161D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218367 7 C px 48 -0.175996 6 C px - 85 -0.175447 10 O py 11 0.152468 2 C s + 57 0.218367 7 C px 48 -0.175995 6 C px + 85 -0.175446 10 O py 11 0.152468 2 C s Vector 25 Occ=2.000000D+00 E=-5.912509D-01 MO Center= 1.1D-01, -2.8D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192133 13 O py 85 -0.190470 10 O py - 58 -0.182672 7 C py 94 0.176297 11 C py + 112 -0.192133 13 O py 85 0.190469 10 O py + 58 0.182672 7 C py 94 -0.176296 11 C py - Vector 26 Occ=2.000000D+00 E=-5.318274D-01 + Vector 26 Occ=2.000000D+00 E=-5.318272D-01 MO Center= 1.4D-01, -1.0D+00, -9.8D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.196193 3 C py 94 0.193550 11 C py - 13 -0.184610 2 C py 85 -0.183594 10 O py - 124 -0.161783 17 H s 6 0.150340 1 C s + 22 -0.196194 3 C py 94 -0.193550 11 C py + 13 0.184609 2 C py 85 0.183593 10 O py + 124 0.161783 17 H s 6 -0.150341 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100184D-01 + Vector 27 Occ=2.000000D+00 E=-5.100183D-01 MO Center= 2.8D-01, -7.8D-01, -1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210029 8 O s 30 0.196004 4 C px - 57 -0.192204 7 C px 111 -0.170977 13 O px + 69 0.210030 8 O s 30 0.196004 4 C px + 57 -0.192204 7 C px 111 -0.170976 13 O px 4 -0.165036 1 C py 12 0.159724 2 C px Vector 28 Occ=2.000000D+00 E=-4.990665D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.285631 12 C py 41 0.217423 5 C pz - 76 0.209703 9 O py 40 -0.198947 5 C py - 105 0.173110 12 C s 78 -0.170088 9 O s - 101 0.168795 12 C s + 103 0.285632 12 C py 41 0.217423 5 C pz + 76 0.209703 9 O py 40 -0.198948 5 C py + 105 0.173109 12 C s 78 -0.170087 9 O s + 101 0.168794 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863196D-01 + Vector 29 Occ=2.000000D+00 E=-4.863194D-01 MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.201942 4 C px 51 0.162090 6 C s - 97 -0.158943 11 C px 85 -0.157635 10 O py - 126 0.155991 18 H s 102 0.154874 12 C px - 113 0.150359 13 O pz + 97 -0.158944 11 C px 85 -0.157635 10 O py + 126 0.155991 18 H s 102 0.154873 12 C px + 113 0.150358 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.729981D-01 + Vector 30 Occ=2.000000D+00 E=-4.729978D-01 MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.302509 9 O s 77 0.266235 9 O pz - 113 -0.228813 13 O pz 74 0.157546 9 O s + 78 0.302508 9 O s 77 0.266235 9 O pz + 113 -0.228811 13 O pz 74 0.157545 9 O s 104 -0.152018 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.709264D-01 + Vector 31 Occ=2.000000D+00 E=-4.709265D-01 MO Center= -9.7D-01, -7.5D-01, 4.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.253261 8 O s 84 0.252062 10 O px - 87 0.213834 10 O s 67 -0.194179 8 O py - 66 -0.185836 8 O px 57 0.177926 7 C px - 21 0.161813 3 C px 12 -0.156812 2 C px - 3 -0.153765 1 C px 31 -0.153616 4 C py + 69 0.253262 8 O s 84 0.252062 10 O px + 87 0.213835 10 O s 67 -0.194180 8 O py + 66 -0.185837 8 O px 57 0.177927 7 C px + 21 0.161811 3 C px 12 -0.156812 2 C px + 3 -0.153763 1 C px 31 -0.153613 4 C py Vector 32 Occ=2.000000D+00 E=-4.603032D-01 - MO Center= -1.7D-01, 9.4D-01, 4.0D-02, r^2= 7.8D+00 + MO Center= -1.6D-01, 9.4D-01, 4.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.218472 5 C px 102 0.193482 12 C px - 75 0.165432 9 O px 69 0.156863 8 O s - 86 -0.156944 10 O pz + 39 0.218473 5 C px 102 0.193483 12 C px + 75 0.165432 9 O px 69 0.156859 8 O s + 86 -0.156941 10 O pz - Vector 33 Occ=2.000000D+00 E=-4.532630D-01 + Vector 33 Occ=2.000000D+00 E=-4.532631D-01 MO Center= -1.2D+00, 7.3D-02, 2.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.273068 11 C pz 68 0.255587 8 O pz - 86 0.253629 10 O pz 90 0.161732 10 O pz + 95 0.273068 11 C pz 68 0.255586 8 O pz + 86 0.253628 10 O pz 90 0.161731 10 O pz 99 0.155725 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501214D-01 + Vector 34 Occ=2.000000D+00 E=-4.501215D-01 MO Center= 5.8D-01, -8.6D-01, -2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.228912 1 C py 12 0.226805 2 C px - 122 0.192439 16 H s 13 0.187793 2 C py - 3 0.173266 1 C px 120 -0.169424 15 H s - 49 -0.167716 6 C py + 4 0.228911 1 C py 12 0.226802 2 C px + 122 0.192437 16 H s 13 0.187793 2 C py + 3 0.173262 1 C px 120 -0.169422 15 H s + 49 -0.167717 6 C py - Vector 35 Occ=2.000000D+00 E=-4.184403D-01 + Vector 35 Occ=2.000000D+00 E=-4.184400D-01 MO Center= 4.8D-01, 2.7D+00, 2.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.326612 5 C pz 130 0.256022 20 H s - 131 0.208606 20 H s 40 0.201011 5 C py - 132 -0.156741 21 H s + 41 0.326612 5 C pz 130 0.256021 20 H s + 131 0.208606 20 H s 40 0.201009 5 C py + 132 -0.156740 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089853D-01 + Vector 36 Occ=2.000000D+00 E=-4.089850D-01 MO Center= 4.5D-01, 3.2D-02, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.269718 9 O pz 113 0.196609 13 O pz + 77 0.269717 9 O pz 113 0.196608 13 O pz 104 -0.193131 12 C pz 22 0.184481 3 C py - 81 0.151029 9 O pz + 81 0.151028 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.038950D-01 + Vector 37 Occ=2.000000D+00 E=-4.038953D-01 MO Center= -1.1D+00, 4.4D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.280769 8 O px 84 0.279020 10 O px - 53 -0.178389 6 C py 87 0.178421 10 O s - 85 0.176173 10 O py 97 0.174023 11 C px - 70 0.169463 8 O px 93 -0.157498 11 C px - 51 -0.154919 6 C s 88 0.151127 10 O px + 66 0.280767 8 O px 84 0.279021 10 O px + 53 -0.178387 6 C py 87 0.178422 10 O s + 85 0.176172 10 O py 97 0.174022 11 C px + 70 0.169461 8 O px 93 -0.157499 11 C px + 51 -0.154917 6 C s 88 0.151128 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933463D-01 + Vector 38 Occ=2.000000D+00 E=-3.933462D-01 MO Center= 7.3D-01, 4.4D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.251462 13 O px 39 -0.232454 5 C px - 21 -0.219058 3 C px 30 0.203339 4 C px - 3 0.184854 1 C px 115 0.153638 13 O px - 75 0.152233 9 O px + 111 0.251461 13 O px 39 -0.232453 5 C px + 21 -0.219059 3 C px 30 0.203339 4 C px + 3 0.184855 1 C px 115 0.153637 13 O px + 75 0.152234 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835975D-01 + Vector 39 Occ=2.000000D+00 E=-3.835978D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.216387 4 C py 4 0.198593 1 C py - 22 -0.193603 3 C py 13 -0.168013 2 C py - 23 0.164097 3 C pz 124 0.162421 17 H s - 14 0.160545 2 C pz 125 0.150396 17 H s + 22 -0.193602 3 C py 13 -0.168013 2 C py + 23 0.164098 3 C pz 124 0.162420 17 H s + 14 0.160546 2 C pz 125 0.150396 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691307D-01 + Vector 40 Occ=2.000000D+00 E=-3.691309D-01 MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290535 9 O px 102 0.195661 12 C px - 79 0.184135 9 O px 57 -0.180546 7 C px - 30 -0.171613 4 C px 3 -0.165785 1 C px - 21 0.160036 3 C px 39 -0.152522 5 C px + 75 0.290534 9 O px 102 0.195661 12 C px + 79 0.184135 9 O px 57 -0.180547 7 C px + 30 -0.171616 4 C px 3 -0.165787 1 C px + 21 0.160039 3 C px 39 -0.152523 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638386D-01 + Vector 41 Occ=2.000000D+00 E=-3.638382D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272440 13 O pz 117 0.187450 13 O pz - 5 -0.185492 1 C pz 32 -0.185290 4 C pz - 112 -0.170564 13 O py 49 -0.159227 6 C py - 77 0.150200 9 O pz + 113 0.272441 13 O pz 117 0.187451 13 O pz + 5 -0.185493 1 C pz 32 -0.185291 4 C pz + 112 -0.170565 13 O py 49 -0.159227 6 C py + 77 0.150201 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.250491D-01 + Vector 42 Occ=2.000000D+00 E=-3.250494D-01 MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.417819 10 O pz 68 -0.366362 8 O pz - 90 0.328375 10 O pz 72 -0.258546 8 O pz - 111 0.207603 13 O px 115 0.151676 13 O px + 86 0.417827 10 O pz 68 -0.366365 8 O pz + 90 0.328380 10 O pz 72 -0.258548 8 O pz + 111 0.207590 13 O px 115 0.151667 13 O px - Vector 43 Occ=2.000000D+00 E=-3.144110D-01 + Vector 43 Occ=2.000000D+00 E=-3.144108D-01 MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.424638 13 O px 75 -0.341438 9 O px - 115 0.314150 13 O px 79 -0.241162 9 O px - 86 -0.209734 10 O pz 90 -0.154215 10 O pz + 111 0.424646 13 O px 75 -0.341441 9 O px + 115 0.314155 13 O px 79 -0.241165 9 O px + 86 -0.209721 10 O pz 90 -0.154206 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885366D-01 + Vector 44 Occ=2.000000D+00 E=-2.885370D-01 MO Center= -1.7D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.432410 8 O py 71 0.285112 8 O py - 66 -0.276025 8 O px 76 -0.276078 9 O py - 51 0.251420 6 C s 85 0.201697 10 O py - 98 0.197911 11 C py 89 0.193824 10 O py - 80 -0.178117 9 O py 87 -0.172281 10 O s + 67 0.432426 8 O py 71 0.285123 8 O py + 66 -0.276038 8 O px 76 -0.276041 9 O py + 51 0.251428 6 C s 85 0.201707 10 O py + 98 0.197917 11 C py 89 0.193833 10 O py + 80 -0.178093 9 O py 87 -0.172288 10 O s Vector 45 Occ=2.000000D+00 E=-2.848204D-01 - MO Center= -1.9D-01, 9.4D-01, 7.5D-01, r^2= 5.6D+00 + MO Center= -1.9D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.478102 9 O py 80 0.310944 9 O py - 67 0.241528 8 O py 42 -0.200471 5 C s - 114 0.179349 13 O s 71 0.163874 8 O py - 66 -0.151977 8 O px 107 0.151028 12 C py + 76 0.478124 9 O py 80 0.310957 9 O py + 67 0.241495 8 O py 42 -0.200478 5 C s + 114 0.179358 13 O s 71 0.163852 8 O py + 66 -0.151958 8 O px 107 0.151035 12 C py Vector 46 Occ=2.000000D+00 E=-2.731066D-01 MO Center= 3.7D-01, -1.4D+00, -2.6D-03, r^2= 4.5D+00 @@ -23732,293 +23741,293 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 50 0.316283 6 C pz 32 -0.287394 4 C pz 14 -0.233563 2 C pz 54 0.229112 6 C pz - 5 0.226696 1 C pz 68 -0.219272 8 O pz - 36 -0.204196 4 C pz 18 -0.162825 2 C pz - 72 -0.160152 8 O pz + 5 0.226696 1 C pz 68 -0.219270 8 O pz + 36 -0.204197 4 C pz 18 -0.162825 2 C pz + 72 -0.160150 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.604376D-01 + Vector 47 Occ=2.000000D+00 E=-2.604375D-01 MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293010 3 C pz 59 -0.288194 7 C pz + 23 0.293009 3 C pz 59 -0.288194 7 C pz 113 0.244881 13 O pz 14 -0.222563 2 C pz - 27 0.212227 3 C pz 117 0.199405 13 O pz - 5 0.195987 1 C pz 63 -0.174069 7 C pz + 27 0.212226 3 C pz 117 0.199405 13 O pz + 5 0.195986 1 C pz 63 -0.174069 7 C pz 18 -0.169567 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.420064D-02 - MO Center= -4.0D-01, -1.0D+00, -2.8D-04, r^2= 5.1D+00 + Vector 48 Occ=0.000000D+00 E=-6.420062D-02 + MO Center= -4.0D-01, -1.0D+00, -2.9D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.325344 11 C pz 36 0.317790 4 C pz - 32 0.274138 4 C pz 54 0.275372 6 C pz + 95 0.325344 11 C pz 36 0.317789 4 C pz + 32 0.274137 4 C pz 54 0.275373 6 C pz 68 -0.270218 8 O pz 72 -0.259577 8 O pz 9 -0.251198 1 C pz 99 0.245698 11 C pz - 59 -0.232613 7 C pz 63 -0.231456 7 C pz + 59 -0.232612 7 C pz 63 -0.231455 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.014958D-02 + Vector 49 Occ=0.000000D+00 E=-2.014956D-02 MO Center= 7.7D-01, -5.8D-01, 8.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378707 2 C pz 9 0.367564 1 C pz - 27 -0.329571 3 C pz 102 0.297329 12 C px - 63 -0.295500 7 C pz 14 0.285740 2 C pz - 5 0.279022 1 C pz 59 -0.278405 7 C pz - 106 0.262637 12 C px 23 -0.247488 3 C pz + 18 0.378708 2 C pz 9 0.367565 1 C pz + 27 -0.329571 3 C pz 102 0.297325 12 C px + 63 -0.295501 7 C pz 14 0.285741 2 C pz + 5 0.279023 1 C pz 59 -0.278407 7 C pz + 106 0.262633 12 C px 23 -0.247488 3 C pz - Vector 50 Occ=0.000000D+00 E=-5.025783D-03 + Vector 50 Occ=0.000000D+00 E=-5.025795D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.471143 12 C px 106 0.396708 12 C px - 79 -0.333766 9 O px 75 -0.329703 9 O px - 129 0.325427 19 H s 133 -0.269528 21 H s - 27 0.240818 3 C pz 63 0.239674 7 C pz - 9 -0.213406 1 C pz 15 0.214337 2 C s + 102 0.471146 12 C px 106 0.396710 12 C px + 79 -0.333768 9 O px 75 -0.329705 9 O px + 129 0.325427 19 H s 133 -0.269531 21 H s + 27 0.240814 3 C pz 63 0.239672 7 C pz + 9 -0.213403 1 C pz 15 0.214337 2 C s - Vector 51 Occ=0.000000D+00 E= 3.913708D-02 + Vector 51 Occ=0.000000D+00 E= 3.913686D-02 MO Center= -2.7D-01, -1.2D+00, -4.8D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446747 4 C pz 95 -0.433780 11 C pz - 99 -0.418728 11 C pz 27 -0.326140 3 C pz - 54 0.327566 6 C pz 18 -0.309794 2 C pz - 32 0.288073 4 C pz 72 0.269511 8 O pz + 36 0.446745 4 C pz 95 -0.433779 11 C pz + 99 -0.418728 11 C pz 27 -0.326139 3 C pz + 54 0.327565 6 C pz 18 -0.309793 2 C pz + 32 0.288072 4 C pz 72 0.269511 8 O pz 50 0.259248 6 C pz 68 0.248379 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.945192D-02 + Vector 52 Occ=0.000000D+00 E= 5.945285D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.323558 14 H s 87 -0.823624 10 O s - 96 0.507798 11 C s 52 0.441339 6 C px - 88 0.438898 10 O px 42 -0.372212 5 C s - 60 -0.370471 7 C s 129 0.364242 19 H s - 84 0.273799 10 O px 51 -0.271832 6 C s + 119 1.323558 14 H s 87 -0.823627 10 O s + 96 0.507803 11 C s 52 0.441337 6 C px + 88 0.438898 10 O px 42 -0.372216 5 C s + 60 -0.370473 7 C s 129 0.364248 19 H s + 84 0.273798 10 O px 51 -0.271829 6 C s - Vector 53 Occ=0.000000D+00 E= 8.475442D-02 + Vector 53 Occ=0.000000D+00 E= 8.475425D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.964063 18 H s 123 0.822176 16 H s - 33 -0.802186 4 C s 125 0.734158 17 H s - 24 -0.664666 3 C s 42 0.561897 5 C s - 121 0.498894 15 H s 15 -0.475102 2 C s - 114 0.462735 13 O s 6 -0.438700 1 C s + 127 0.964056 18 H s 123 0.822173 16 H s + 33 -0.802180 4 C s 125 0.734148 17 H s + 24 -0.664660 3 C s 42 0.561910 5 C s + 121 0.498889 15 H s 15 -0.475099 2 C s + 114 0.462742 13 O s 6 -0.438699 1 C s - Vector 54 Occ=0.000000D+00 E= 1.109868D-01 + Vector 54 Occ=0.000000D+00 E= 1.109867D-01 MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.117616 5 C s 133 -1.103834 21 H s - 131 -0.980948 20 H s 129 -0.844972 19 H s - 105 -0.636441 12 C s 114 0.453516 13 O s - 125 -0.412375 17 H s 123 -0.400140 16 H s - 119 0.360092 14 H s 127 -0.329795 18 H s + 42 2.117604 5 C s 133 -1.103824 21 H s + 131 -0.980948 20 H s 129 -0.844961 19 H s + 105 -0.636446 12 C s 114 0.453520 13 O s + 125 -0.412388 17 H s 123 -0.400145 16 H s + 119 0.360098 14 H s 127 -0.329808 18 H s - Vector 55 Occ=0.000000D+00 E= 1.283226D-01 + Vector 55 Occ=0.000000D+00 E= 1.283222D-01 MO Center= 7.7D-01, 2.6D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.025192 17 H s 133 -0.839676 21 H s - 129 -0.719453 19 H s 45 -0.711068 5 C pz - 24 -0.706787 3 C s 114 -0.583604 13 O s - 131 0.555487 20 H s 42 0.502014 5 C s - 26 0.493130 3 C py 127 0.467262 18 H s + 125 1.025183 17 H s 133 -0.839683 21 H s + 129 -0.719469 19 H s 45 -0.711064 5 C pz + 24 -0.706780 3 C s 114 -0.583600 13 O s + 131 0.555458 20 H s 42 0.502048 5 C s + 26 0.493126 3 C py 127 0.467271 18 H s - Vector 56 Occ=0.000000D+00 E= 1.408117D-01 + Vector 56 Occ=0.000000D+00 E= 1.408116D-01 MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.261158 16 H s 24 1.000830 3 C s - 121 -0.944900 15 H s 15 -0.923593 2 C s - 125 -0.838992 17 H s 33 -0.644124 4 C s - 127 0.622844 18 H s 7 -0.588946 1 C px - 6 0.576186 1 C s 129 -0.488517 19 H s + 123 1.261164 16 H s 24 1.000842 3 C s + 121 -0.944906 15 H s 15 -0.923594 2 C s + 125 -0.839003 17 H s 33 -0.644123 4 C s + 127 0.622839 18 H s 7 -0.588950 1 C px + 6 0.576188 1 C s 129 -0.488510 19 H s - Vector 57 Occ=0.000000D+00 E= 1.508659D-01 + Vector 57 Occ=0.000000D+00 E= 1.508661D-01 MO Center= 4.5D-01, -8.0D-01, -1.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.740657 12 C s 131 -0.597825 20 H s - 33 0.533480 4 C s 54 0.514984 6 C pz - 127 -0.512475 18 H s 9 -0.477219 1 C pz - 44 0.468373 5 C py 121 0.435412 15 H s - 6 -0.416739 1 C s 27 0.418461 3 C pz + 105 0.740673 12 C s 131 -0.597938 20 H s + 33 0.533457 4 C s 54 0.514979 6 C pz + 127 -0.512440 18 H s 9 -0.477213 1 C pz + 44 0.468417 5 C py 121 0.435372 15 H s + 6 -0.416703 1 C s 27 0.418454 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.587052D-01 + Vector 58 Occ=0.000000D+00 E= 1.587051D-01 MO Center= 6.5D-01, 1.5D+00, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.324589 20 H s 133 -0.881491 21 H s - 6 -0.725976 1 C s 127 -0.694190 18 H s - 121 0.668315 15 H s 96 0.628896 11 C s - 44 -0.618697 5 C py 45 -0.609128 5 C pz - 15 -0.570921 2 C s 43 0.561536 5 C px + 131 1.324549 20 H s 133 -0.881459 21 H s + 6 -0.726022 1 C s 127 -0.694260 18 H s + 121 0.668341 15 H s 96 0.628920 11 C s + 44 -0.618661 5 C py 45 -0.609125 5 C pz + 15 -0.570935 2 C s 43 0.561501 5 C px Vector 59 Occ=0.000000D+00 E= 1.673669D-01 MO Center= 1.7D+00, -6.4D-03, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.408985 18 H s 123 -1.101075 16 H s - 129 1.039155 19 H s 16 0.933483 2 C px - 34 -0.921065 4 C px 33 -0.851817 4 C s - 43 0.820523 5 C px 6 0.814473 1 C s - 133 -0.725716 21 H s 125 -0.682703 17 H s + 127 1.408974 18 H s 123 -1.101072 16 H s + 129 1.039137 19 H s 16 0.933489 2 C px + 34 -0.921062 4 C px 33 -0.851811 4 C s + 43 0.820524 5 C px 6 0.814454 1 C s + 133 -0.725727 21 H s 125 -0.682728 17 H s Vector 60 Occ=0.000000D+00 E= 1.725838D-01 MO Center= 7.9D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.148717 19 H s 133 -0.965774 21 H s - 123 0.904720 16 H s 43 0.899722 5 C px - 16 -0.684817 2 C px 127 -0.674778 18 H s - 131 -0.659810 20 H s 105 0.624041 12 C s - 44 0.589100 5 C py 125 0.591734 17 H s + 129 1.148735 19 H s 133 -0.965795 21 H s + 123 0.904698 16 H s 43 0.899741 5 C px + 16 -0.684794 2 C px 127 -0.674743 18 H s + 131 -0.659799 20 H s 105 0.624025 12 C s + 44 0.589091 5 C py 125 0.591719 17 H s - Vector 61 Occ=0.000000D+00 E= 1.835494D-01 + Vector 61 Occ=0.000000D+00 E= 1.835495D-01 MO Center= 1.9D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.419692 15 H s 125 -1.148195 17 H s - 15 -1.054775 2 C s 60 0.983850 7 C s - 105 0.985770 12 C s 24 0.915981 3 C s - 26 -0.789710 3 C py 8 0.781314 1 C py - 7 0.696073 1 C px 35 0.677406 4 C py + 121 1.419686 15 H s 125 -1.148198 17 H s + 15 -1.054770 2 C s 60 0.983860 7 C s + 105 0.985766 12 C s 24 0.915982 3 C s + 26 -0.789712 3 C py 8 0.781314 1 C py + 7 0.696070 1 C px 35 0.677405 4 C py - Vector 62 Occ=0.000000D+00 E= 2.140775D-01 + Vector 62 Occ=0.000000D+00 E= 2.140772D-01 MO Center= -9.4D-01, -4.3D-02, -2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.986800 11 C s 6 1.218178 1 C s - 105 1.099454 12 C s 52 0.880023 6 C px - 121 -0.803242 15 H s 33 -0.778215 4 C s - 51 -0.587116 6 C s 89 0.573196 10 O py - 87 -0.539540 10 O s 25 0.500096 3 C px + 96 1.986810 11 C s 6 1.218179 1 C s + 105 1.099437 12 C s 52 0.880024 6 C px + 121 -0.803262 15 H s 33 -0.778219 4 C s + 51 -0.587118 6 C s 89 0.573198 10 O py + 87 -0.539538 10 O s 25 0.500094 3 C px - Vector 63 Occ=0.000000D+00 E= 2.279813D-01 + Vector 63 Occ=0.000000D+00 E= 2.279811D-01 MO Center= 4.0D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.954870 12 C s 42 -1.283474 5 C s - 96 -1.019383 11 C s 44 0.991369 5 C py - 24 -0.842495 3 C s 45 -0.711674 5 C pz - 107 0.694022 12 C py 60 -0.638198 7 C s - 51 0.598905 6 C s 15 0.541494 2 C s + 105 1.954892 12 C s 42 -1.283470 5 C s + 96 -1.019367 11 C s 44 0.991376 5 C py + 24 -0.842490 3 C s 45 -0.711675 5 C pz + 107 0.694016 12 C py 60 -0.638197 7 C s + 51 0.598884 6 C s 15 0.541497 2 C s - Vector 64 Occ=0.000000D+00 E= 2.408458D-01 + Vector 64 Occ=0.000000D+00 E= 2.408453D-01 MO Center= 1.4D-01, -7.1D-01, -7.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.148125 7 C s 33 -1.046528 4 C s - 16 0.984163 2 C px 51 -0.988677 6 C s - 26 0.941247 3 C py 125 0.831300 17 H s - 62 -0.728336 7 C py 17 -0.683589 2 C py - 98 -0.649145 11 C py 42 -0.593016 5 C s + 60 2.148125 7 C s 33 -1.046524 4 C s + 16 0.984163 2 C px 51 -0.988683 6 C s + 26 0.941242 3 C py 125 0.831301 17 H s + 62 -0.728339 7 C py 17 -0.683586 2 C py + 98 -0.649150 11 C py 42 -0.593008 5 C s - Vector 65 Occ=0.000000D+00 E= 2.687825D-01 + Vector 65 Occ=0.000000D+00 E= 2.687827D-01 MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.568827 12 C py 42 -1.442371 5 C s - 44 1.017786 5 C py 6 0.721036 1 C s - 53 0.723581 6 C py 78 0.712239 9 O s - 8 0.672042 1 C py 24 0.644143 3 C s - 45 -0.631569 5 C pz 108 -0.597728 12 C pz + 107 -1.568840 12 C py 42 1.442382 5 C s + 44 -1.017796 5 C py 6 -0.721028 1 C s + 53 -0.723577 6 C py 78 -0.712247 9 O s + 8 -0.672033 1 C py 24 -0.644131 3 C s + 45 0.631570 5 C pz 108 0.597732 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.805951D-01 - MO Center= 4.8D-03, -1.2D+00, 5.0D-02, r^2= 7.9D+00 + Vector 66 Occ=0.000000D+00 E= 2.805949D-01 + MO Center= 4.9D-03, -1.2D+00, 5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.988695 4 C s 6 -1.493469 1 C s - 25 -1.416640 3 C px 96 1.125275 11 C s - 17 1.008128 2 C py 34 -0.988433 4 C px - 69 -0.902883 8 O s 97 -0.873069 11 C px - 51 0.787570 6 C s 7 -0.616181 1 C px + 33 1.988703 4 C s 6 -1.493483 1 C s + 25 -1.416646 3 C px 96 1.125258 11 C s + 17 1.008135 2 C py 34 -0.988438 4 C px + 69 -0.902884 8 O s 97 -0.873069 11 C px + 51 0.787571 6 C s 7 -0.616187 1 C px - Vector 67 Occ=0.000000D+00 E= 3.123388D-01 + Vector 67 Occ=0.000000D+00 E= 3.123386D-01 MO Center= 4.8D-01, -1.7D-01, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.189879 3 C s 108 1.591023 12 C pz - 78 -1.389018 9 O s 53 1.186239 6 C py - 7 -1.178338 1 C px 8 1.164215 1 C py - 26 0.959553 3 C py 34 0.911029 4 C px - 60 -0.872465 7 C s 35 0.741626 4 C py + 24 2.189906 3 C s 108 1.591001 12 C pz + 78 -1.389002 9 O s 53 1.186234 6 C py + 7 -1.178353 1 C px 8 1.164207 1 C py + 26 0.959568 3 C py 34 0.911037 4 C px + 60 -0.872449 7 C s 35 0.741648 4 C py Vector 68 Occ=0.000000D+00 E= 3.154871D-01 MO Center= 8.5D-01, -1.3D+00, -4.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.542935 2 C s 35 -1.619465 4 C py - 24 -1.376879 3 C s 6 1.192299 1 C s - 97 -1.047502 11 C px 61 -0.985585 7 C px - 16 -0.966006 2 C px 7 0.956454 1 C px - 52 -0.924166 6 C px 51 -0.849025 6 C s + 15 2.542922 2 C s 35 -1.619452 4 C py + 24 -1.376835 3 C s 6 1.192292 1 C s + 97 -1.047526 11 C px 61 -0.985585 7 C px + 16 -0.966012 2 C px 7 0.956426 1 C px + 52 -0.924174 6 C px 51 -0.849029 6 C s Vector 69 Occ=0.000000D+00 E= 3.373983D-01 MO Center= 3.7D-01, 2.3D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.198052 7 C s 108 1.864563 12 C pz - 51 1.608415 6 C s 8 -1.545630 1 C py - 53 -1.496476 6 C py 78 -1.265224 9 O s - 6 -1.119380 1 C s 24 -0.988823 3 C s - 17 -0.923806 2 C py 116 0.887950 13 O py + 60 2.198055 7 C s 108 1.864570 12 C pz + 51 1.608414 6 C s 8 -1.545624 1 C py + 53 -1.496476 6 C py 78 -1.265228 9 O s + 6 -1.119393 1 C s 24 -0.988826 3 C s + 17 -0.923810 2 C py 116 0.887950 13 O py - Vector 70 Occ=0.000000D+00 E= 3.592426D-01 + Vector 70 Occ=0.000000D+00 E= 3.592421D-01 MO Center= -3.5D-01, -6.8D-01, -7.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.893965 6 C s 97 -2.018574 11 C px - 33 -1.674638 4 C s 52 -1.486299 6 C px - 17 -1.447518 2 C py 96 -1.412142 11 C s - 61 1.120741 7 C px 53 0.887813 6 C py - 35 -0.690712 4 C py 98 0.628624 11 C py + 51 2.893944 6 C s 97 -2.018562 11 C px + 33 -1.674623 4 C s 52 -1.486312 6 C px + 17 -1.447515 2 C py 96 -1.412151 11 C s + 61 1.120729 7 C px 53 0.887785 6 C py + 35 -0.690717 4 C py 98 0.628620 11 C py - Vector 71 Occ=0.000000D+00 E= 3.945700D-01 + Vector 71 Occ=0.000000D+00 E= 3.945696D-01 MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.261617 1 C s 60 -2.176008 7 C s - 25 1.976923 3 C px 51 1.982468 6 C s - 98 -1.335855 11 C py 35 1.298804 4 C py - 69 -1.290450 8 O s 52 1.274684 6 C px - 61 1.182627 7 C px 15 -1.089189 2 C s + 6 2.261614 1 C s 60 -2.175989 7 C s + 25 1.976924 3 C px 51 1.982505 6 C s + 98 -1.335849 11 C py 35 1.298785 4 C py + 69 -1.290462 8 O s 52 1.274663 6 C px + 61 1.182637 7 C px 15 -1.089184 2 C s Vector 72 Occ=0.000000D+00 E= 4.925180D-01 MO Center= 2.7D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.433868 1 C s 53 2.329311 6 C py - 15 -2.270615 2 C s 24 -2.007016 3 C s - 33 1.989954 4 C s 8 1.750117 1 C py - 16 1.690474 2 C px 34 -1.670656 4 C px - 62 -1.654932 7 C py 26 -1.489236 3 C py + 6 2.433890 1 C s 53 2.329324 6 C py + 15 -2.270627 2 C s 24 -2.007026 3 C s + 33 1.989961 4 C s 8 1.750124 1 C py + 16 1.690480 2 C px 34 -1.670659 4 C px + 62 -1.654940 7 C py 26 -1.489241 3 C py - Vector 73 Occ=0.000000D+00 E= 4.988340D-01 + Vector 73 Occ=0.000000D+00 E= 4.988338D-01 MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.169221 6 C py 6 2.034093 1 C s - 15 -1.860294 2 C s 8 1.692113 1 C py - 24 -1.689120 3 C s 61 1.662463 7 C px - 34 -1.648981 4 C px 33 1.580372 4 C s - 16 1.497463 2 C px 26 -1.328109 3 C py + 53 2.169218 6 C py 6 2.034103 1 C s + 15 -1.860293 2 C s 8 1.692109 1 C py + 24 -1.689119 3 C s 61 1.662448 7 C px + 34 -1.648976 4 C px 33 1.580375 4 C s + 16 1.497460 2 C px 26 -1.328109 3 C py - Vector 74 Occ=0.000000D+00 E= 5.116166D-01 + Vector 74 Occ=0.000000D+00 E= 5.116161D-01 MO Center= 2.2D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.502484 6 C px 6 -1.320681 1 C s - 33 -1.298403 4 C s 15 1.203829 2 C s - 60 -1.186466 7 C s 7 -1.163189 1 C px - 24 1.164686 3 C s 35 -1.104687 4 C py - 62 1.074926 7 C py 61 0.883555 7 C px + 52 1.502435 6 C px 6 -1.320636 1 C s + 33 -1.298357 4 C s 15 1.203786 2 C s + 60 -1.186434 7 C s 7 -1.163148 1 C px + 24 1.164645 3 C s 35 -1.104652 4 C py + 62 1.074888 7 C py 61 0.883539 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -24031,31 +24040,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02919055 y = -0.01462331 z = 0.09011982 + x = -0.02919109 y = -0.01462465 z = 0.09011806 moments of inertia (a.u.) ------------------ - 2476.216386900738 87.266497598948 73.592492885133 - 87.266497598948 1588.573766434486 -40.209879850879 - 73.592492885133 -40.209879850879 3658.684034669462 + 2476.219374072204 87.262608539098 73.589511211466 + 87.262608539098 1588.576562193571 -40.209745766127 + 73.589511211466 -40.209745766127 3658.686850498405 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.683583 -0.225563 -0.225563 1.134708 - 1 0 1 0 0.241080 -0.507324 -0.507324 1.255729 - 1 0 0 1 -0.806413 -3.715403 -3.715403 6.624394 + 1 1 0 0 0.683579 -0.225542 -0.225542 1.134664 + 1 0 1 0 0.241075 -0.507270 -0.507270 1.255616 + 1 0 0 1 -0.806416 -3.715330 -3.715330 6.624244 - 2 2 0 0 -51.856701 -398.960853 -398.960853 746.065004 - 2 1 1 0 -6.347928 25.756626 25.756626 -57.861180 - 2 1 0 1 0.615756 20.985886 20.985886 -41.356017 - 2 0 2 0 -44.633706 -659.198787 -659.198787 1273.763869 - 2 0 1 1 -2.738352 -5.454209 -5.454209 8.170065 - 2 0 0 2 -60.432020 -83.742600 -83.742600 107.053180 + 2 2 0 0 -51.856693 -398.961156 -398.961156 746.065620 + 2 1 1 0 -6.347928 25.755617 25.755617 -57.859163 + 2 1 0 1 0.615728 20.985128 20.985128 -41.354528 + 2 0 2 0 -44.633710 -659.199233 -659.199233 1273.764755 + 2 0 1 1 -2.738403 -5.454178 -5.454178 8.169952 + 2 0 0 2 -60.432008 -83.742990 -83.742990 107.053973 Parallel integral file used 507 records with 0 large values @@ -24079,39 +24088,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.615294 -4.362112 0.400056 0.000657 0.000041 0.000165 - 2 C 3.762299 -1.658226 -0.707770 0.000616 -0.000217 -0.000035 - 3 C 1.695046 -5.614683 0.296380 -0.000465 -0.000368 -0.000024 - 4 C 3.895325 -4.255848 -0.270575 0.000021 0.000216 -0.000045 - 5 C 0.842651 6.573260 -0.523868 -0.000004 -0.000043 -0.000409 - 6 C -0.802537 -1.744323 -0.059446 0.000449 0.000031 0.000001 - 7 C 1.438492 -0.411325 -0.599216 -0.000690 -0.000055 0.000318 - 8 O -5.287209 -1.892942 0.665743 0.000059 0.000106 0.000037 - 9 O 0.727432 3.485415 2.913284 0.000087 -0.000071 0.000177 - 10 O -3.590045 1.835585 -0.630182 0.000162 0.000444 -0.000196 - 11 C -3.383377 -0.675032 0.052102 -0.000469 -0.000443 0.000038 - 12 C 0.975424 4.013118 0.673044 -0.000172 0.000086 0.000430 - 13 O 1.483327 2.185780 -1.190190 0.000051 0.000090 -0.000475 - 14 H -5.366965 2.346133 -0.468181 -0.000159 -0.000018 0.000052 - 15 H -2.345078 -5.371998 0.825285 -0.000053 -0.000057 -0.000091 - 16 H 5.435457 -0.561450 -1.139981 -0.000012 -0.000085 0.000044 - 17 H 1.784793 -7.629884 0.650411 0.000032 0.000269 -0.000020 - 18 H 5.706613 -5.210493 -0.363622 -0.000165 0.000050 -0.000045 - 19 H -0.762937 6.629845 -1.826615 0.000067 0.000101 -0.000098 - 20 H 0.614454 8.006297 0.938295 -0.000028 -0.000128 0.000163 - 21 H 2.552159 6.947591 -1.624676 0.000016 0.000051 0.000014 + 1 C -0.615293 -4.362108 0.400074 0.000656 0.000041 0.000165 + 2 C 3.762294 -1.658227 -0.707790 0.000616 -0.000216 -0.000036 + 3 C 1.695046 -5.614680 0.296395 -0.000465 -0.000369 -0.000024 + 4 C 3.895322 -4.255850 -0.270582 0.000022 0.000215 -0.000045 + 5 C 0.842656 6.573267 -0.523856 -0.000004 -0.000044 -0.000409 + 6 C -0.802539 -1.744323 -0.059441 0.000449 0.000031 0.000001 + 7 C 1.438488 -0.411326 -0.599224 -0.000690 -0.000056 0.000318 + 8 O -5.287215 -1.892954 0.665728 0.000060 0.000106 0.000036 + 9 O 0.727452 3.485415 2.913290 0.000087 -0.000071 0.000177 + 10 O -3.590048 1.835576 -0.630202 0.000161 0.000445 -0.000197 + 11 C -3.383384 -0.675041 0.052095 -0.000471 -0.000444 0.000039 + 12 C 0.975430 4.013120 0.673048 -0.000172 0.000087 0.000430 + 13 O 1.483315 2.185783 -1.190191 0.000050 0.000090 -0.000475 + 14 H -5.366966 2.346116 -0.468225 -0.000156 -0.000019 0.000052 + 15 H -2.345072 -5.371995 0.825315 -0.000052 -0.000057 -0.000091 + 16 H 5.435451 -0.561455 -1.140017 -0.000012 -0.000085 0.000044 + 17 H 1.784795 -7.629877 0.650443 0.000032 0.000269 -0.000020 + 18 H 5.706609 -5.210496 -0.363636 -0.000165 0.000050 -0.000045 + 19 H -0.762935 6.629861 -1.826599 0.000067 0.000101 -0.000098 + 20 H 0.614461 8.006297 0.938316 -0.000029 -0.000127 0.000163 + 21 H 2.552162 6.947606 -1.624663 0.000016 0.000051 0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.57 | + | CPU | 0.07 | 15.93 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 15.93 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -648.49567806 -2.5D-05 0.00045 0.00012 0.02472 0.10577 1773.0 +@ 15 -648.49567806 -2.5D-05 0.00045 0.00012 0.02472 0.10578 1761.8 ok ok @@ -24142,80 +24151,80 @@ rate(mb/s): 0.00e+00 0.00e+00 17 Stretch 8 11 1.23927 -0.00009 18 Stretch 9 12 1.22498 0.00018 19 Stretch 10 11 1.38108 0.00045 - 20 Stretch 10 14 0.98210 0.00015 + 20 Stretch 10 14 0.98209 0.00015 21 Stretch 12 13 1.40693 0.00020 - 22 Bend 1 3 4 119.60740 0.00001 - 23 Bend 1 3 17 120.01936 0.00002 - 24 Bend 1 6 7 117.88242 -0.00003 - 25 Bend 1 6 11 115.70660 0.00000 + 22 Bend 1 3 4 119.60738 0.00001 + 23 Bend 1 3 17 120.01935 0.00002 + 24 Bend 1 6 7 117.88243 -0.00003 + 25 Bend 1 6 11 115.70648 0.00000 26 Bend 2 4 3 119.93887 0.00005 - 27 Bend 2 4 18 119.72111 -0.00001 - 28 Bend 2 7 6 120.85152 -0.00007 - 29 Bend 2 7 13 115.88901 0.00000 - 30 Bend 3 1 6 121.52362 0.00017 - 31 Bend 3 1 15 121.02227 -0.00009 - 32 Bend 3 4 18 120.33943 -0.00004 - 33 Bend 4 2 7 120.18902 -0.00013 - 34 Bend 4 2 16 121.43501 0.00003 - 35 Bend 4 3 17 120.37319 -0.00002 - 36 Bend 5 12 9 127.63759 0.00008 - 37 Bend 5 12 13 109.53730 -0.00010 - 38 Bend 6 1 15 117.45256 -0.00008 - 39 Bend 6 7 13 123.17446 0.00006 - 40 Bend 6 11 8 124.19374 0.00004 - 41 Bend 6 11 10 115.50470 -0.00002 - 42 Bend 7 2 16 118.37585 0.00010 - 43 Bend 7 6 11 126.40752 0.00002 - 44 Bend 7 13 12 120.75631 -0.00016 - 45 Bend 8 11 10 120.29172 -0.00002 - 46 Bend 9 12 13 122.81951 0.00002 - 47 Bend 11 10 14 108.51972 -0.00007 - 48 Bend 12 5 19 109.12534 0.00014 - 49 Bend 12 5 20 109.53648 -0.00019 - 50 Bend 12 5 21 110.50498 0.00004 - 51 Bend 19 5 20 110.00056 0.00003 - 52 Bend 19 5 21 107.55064 -0.00005 - 53 Bend 20 5 21 110.09448 0.00004 - 54 Torsion 1 3 4 2 0.49408 -0.00000 - 55 Torsion 1 3 4 18 -179.78725 0.00001 - 56 Torsion 1 6 7 2 0.86202 0.00001 - 57 Torsion 1 6 7 13 177.36955 -0.00001 - 58 Torsion 1 6 11 8 4.68455 0.00004 - 59 Torsion 1 6 11 10 -174.17317 0.00002 - 60 Torsion 2 4 3 17 -179.59375 0.00001 - 61 Torsion 2 7 6 11 -178.42940 0.00003 - 62 Torsion 2 7 13 12 -112.70540 -0.00003 - 63 Torsion 3 1 6 7 -0.81972 -0.00003 - 64 Torsion 3 1 6 11 178.54736 -0.00005 - 65 Torsion 3 4 2 7 -0.44936 -0.00002 - 66 Torsion 3 4 2 16 179.67754 -0.00000 - 67 Torsion 4 2 7 6 -0.24327 0.00002 - 68 Torsion 4 2 7 13 -176.99422 0.00003 - 69 Torsion 4 3 1 6 0.15217 0.00003 - 70 Torsion 4 3 1 15 179.68908 -0.00003 - 71 Torsion 5 12 13 7 -173.24732 -0.00005 - 72 Torsion 6 1 3 17 -179.76031 0.00002 - 73 Torsion 6 7 2 16 179.63367 -0.00000 - 74 Torsion 6 7 13 12 70.62716 -0.00001 - 75 Torsion 6 11 10 14 -179.35405 0.00002 - 76 Torsion 7 2 4 18 179.83022 -0.00003 - 77 Torsion 7 6 1 15 179.62750 0.00002 - 78 Torsion 7 6 11 8 -176.01057 0.00003 - 79 Torsion 7 6 11 10 5.13170 0.00001 - 80 Torsion 7 13 12 9 7.55358 -0.00002 - 81 Torsion 8 11 10 14 1.74017 -0.00000 - 82 Torsion 9 12 5 19 -116.38818 -0.00003 - 83 Torsion 9 12 5 20 4.08760 -0.00002 - 84 Torsion 9 12 5 21 125.54873 -0.00007 - 85 Torsion 11 6 1 15 -1.00542 0.00001 - 86 Torsion 11 6 7 13 -1.92186 0.00001 - 87 Torsion 13 7 2 16 2.88272 0.00002 - 88 Torsion 13 12 5 19 64.46177 0.00000 - 89 Torsion 13 12 5 20 -175.06245 0.00001 - 90 Torsion 13 12 5 21 -53.60132 -0.00004 - 91 Torsion 15 1 3 17 -0.22340 -0.00004 - 92 Torsion 16 2 4 18 -0.04288 -0.00001 - 93 Torsion 17 3 4 18 0.12491 0.00001 + 27 Bend 2 4 18 119.72113 -0.00001 + 28 Bend 2 7 6 120.85153 -0.00007 + 29 Bend 2 7 13 115.88913 0.00000 + 30 Bend 3 1 6 121.52367 0.00017 + 31 Bend 3 1 15 121.02214 -0.00009 + 32 Bend 3 4 18 120.33941 -0.00004 + 33 Bend 4 2 7 120.18896 -0.00013 + 34 Bend 4 2 16 121.43498 0.00003 + 35 Bend 4 3 17 120.37321 -0.00002 + 36 Bend 5 12 9 127.63750 0.00008 + 37 Bend 5 12 13 109.53741 -0.00010 + 38 Bend 6 1 15 117.45266 -0.00008 + 39 Bend 6 7 13 123.17433 0.00006 + 40 Bend 6 11 8 124.19381 0.00004 + 41 Bend 6 11 10 115.50442 -0.00002 + 42 Bend 7 2 16 118.37594 0.00010 + 43 Bend 7 6 11 126.40763 0.00002 + 44 Bend 7 13 12 120.75648 -0.00016 + 45 Bend 8 11 10 120.29192 -0.00002 + 46 Bend 9 12 13 122.81949 0.00002 + 47 Bend 11 10 14 108.51961 -0.00007 + 48 Bend 12 5 19 109.12547 0.00014 + 49 Bend 12 5 20 109.53639 -0.00019 + 50 Bend 12 5 21 110.50509 0.00004 + 51 Bend 19 5 20 110.00047 0.00003 + 52 Bend 19 5 21 107.55068 -0.00005 + 53 Bend 20 5 21 110.09439 0.00004 + 54 Torsion 1 3 4 2 0.49428 -0.00000 + 55 Torsion 1 3 4 18 -179.78706 0.00001 + 56 Torsion 1 6 7 2 0.86229 0.00001 + 57 Torsion 1 6 7 13 177.37008 -0.00001 + 58 Torsion 1 6 11 8 4.68437 0.00004 + 59 Torsion 1 6 11 10 -174.17319 0.00002 + 60 Torsion 2 4 3 17 -179.59356 0.00001 + 61 Torsion 2 7 6 11 -178.42869 0.00003 + 62 Torsion 2 7 13 12 -112.70507 -0.00003 + 63 Torsion 3 1 6 7 -0.81976 -0.00003 + 64 Torsion 3 1 6 11 178.54693 -0.00005 + 65 Torsion 3 4 2 7 -0.44932 -0.00002 + 66 Torsion 3 4 2 16 179.67750 -0.00000 + 67 Torsion 4 2 7 6 -0.24355 0.00002 + 68 Torsion 4 2 7 13 -176.99473 0.00003 + 69 Torsion 4 3 1 6 0.15197 0.00003 + 70 Torsion 4 3 1 15 179.68891 -0.00003 + 71 Torsion 5 12 13 7 -173.24757 -0.00005 + 72 Torsion 6 1 3 17 -179.76050 0.00002 + 73 Torsion 6 7 2 16 179.63347 -0.00000 + 74 Torsion 6 7 13 12 70.62725 -0.00001 + 75 Torsion 6 11 10 14 -179.35453 0.00002 + 76 Torsion 7 2 4 18 179.83027 -0.00003 + 77 Torsion 7 6 1 15 179.62743 0.00002 + 78 Torsion 7 6 11 8 -176.01119 0.00003 + 79 Torsion 7 6 11 10 5.13126 0.00001 + 80 Torsion 7 13 12 9 7.55337 -0.00002 + 81 Torsion 8 11 10 14 1.73984 -0.00000 + 82 Torsion 9 12 5 19 -116.38846 -0.00003 + 83 Torsion 9 12 5 20 4.08722 -0.00002 + 84 Torsion 9 12 5 21 125.54825 -0.00007 + 85 Torsion 11 6 1 15 -1.00588 0.00001 + 86 Torsion 11 6 7 13 -1.92090 0.00001 + 87 Torsion 13 7 2 16 2.88229 0.00002 + 88 Torsion 13 12 5 19 64.46153 0.00000 + 89 Torsion 13 12 5 20 -175.06279 0.00001 + 90 Torsion 13 12 5 21 -53.60176 -0.00004 + 91 Torsion 15 1 3 17 -0.22357 -0.00004 + 92 Torsion 16 2 4 18 -0.04292 -0.00001 + 93 Torsion 17 3 4 18 0.12510 0.00001 NWChem DFT Module @@ -24296,21 +24305,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1749.9 - Time prior to 1st pass: 1749.9 + Time after variat. SCF: 1654.6 + Time prior to 1st pass: 1654.6 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.958D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -24319,21 +24328,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956787082 -1.43D+03 4.55D-05 1.22D-05 1768.5 - d= 0,ls=0.0,diis 2 -648.4956812946 -2.59D-06 2.24D-05 3.59D-06 1775.0 - d= 0,ls=0.0,diis 3 -648.4956808647 4.30D-07 1.58D-05 7.82D-06 1781.5 - d= 0,ls=0.0,diis 4 -648.4956816594 -7.95D-07 2.74D-06 2.07D-07 1788.0 + d= 0,ls=0.0,diis 1 -648.4956786616 -1.43D+03 4.57D-05 1.24D-05 1673.3 + d= 0,ls=0.0,diis 2 -648.4956812935 -2.63D-06 2.25D-05 3.61D-06 1679.1 + d= 0,ls=0.0,diis 3 -648.4956808537 4.40D-07 1.58D-05 7.92D-06 1684.8 + d= 0,ls=0.0,diis 4 -648.4956816597 -8.06D-07 2.74D-06 2.06D-07 1690.6 - Total DFT energy = -648.495681659434 - One electron energy = -2428.789295220156 - Coulomb energy = 1087.685161247954 - Exchange-Corr. energy = -86.121409618149 - Nuclear repulsion energy = 778.729861930916 + Total DFT energy = -648.495681659740 + One electron energy = -2428.790952342754 + Coulomb energy = 1087.685992964588 + Exchange-Corr. energy = -86.121412118531 + Nuclear repulsion energy = 778.730689836956 - Numeric. integr. density = 93.999971798842 + Numeric. integr. density = 93.999971803349 - Total iterative time = 38.1s + Total iterative time = 36.1s @@ -24350,59 +24359,59 @@ aspirin MO Center= -1.5D+00, 4.9D-01, -2.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.320131 10 O s 83 0.298472 10 O s - 92 0.209365 11 C s 65 0.199276 8 O s - 114 0.196921 13 O s 69 0.183653 8 O s - 110 0.163013 13 O s + 87 0.320118 10 O s 83 0.298459 10 O s + 92 0.209356 11 C s 65 0.199267 8 O s + 114 0.196945 13 O s 69 0.183645 8 O s + 110 0.163034 13 O s Vector 15 Occ=2.000000D+00 E=-1.113987D+00 MO Center= -7.3D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.321389 13 O s 110 0.285958 13 O s - 74 0.214169 9 O s 78 0.208483 9 O s - 101 0.204024 12 C s 87 -0.176096 10 O s - 83 -0.163291 10 O s + 114 0.321373 13 O s 110 0.285944 13 O s + 74 0.214162 9 O s 78 0.208476 9 O s + 101 0.204016 12 C s 87 -0.176119 10 O s + 83 -0.163314 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040226D+00 + Vector 16 Occ=2.000000D+00 E=-1.040227D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353786 13 O s 74 -0.350409 9 O s - 78 -0.346773 9 O s 110 0.280325 13 O s - 104 -0.216774 12 C pz 73 0.158666 9 O s + 114 -0.353789 13 O s 74 0.350407 9 O s + 78 0.346771 9 O s 110 -0.280327 13 O s + 104 0.216774 12 C pz 73 -0.158665 9 O s Vector 17 Occ=2.000000D+00 E=-1.030171D+00 MO Center= -2.3D+00, -2.0D-01, 6.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377042 8 O s 65 0.351141 8 O s - 87 -0.352552 10 O s 83 -0.297691 10 O s - 94 -0.180480 11 C py 64 -0.160863 8 O s + 69 0.377043 8 O s 65 0.351142 8 O s + 87 -0.352552 10 O s 83 -0.297692 10 O s + 94 -0.180479 11 C py 64 -0.160863 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821151D-01 + Vector 18 Occ=2.000000D+00 E=-8.821150D-01 MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201832 6 C s 2 0.179581 1 C s 56 0.172738 7 C s 11 0.169306 2 C s - 20 0.166763 3 C s 29 0.167564 4 C s + 20 0.166763 3 C s 29 0.167563 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919733D-01 + Vector 19 Occ=2.000000D+00 E=-7.919732D-01 MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.225708 4 C s 47 -0.219934 6 C s - 20 0.168540 3 C s 33 0.160967 4 C s + 29 0.225707 4 C s 47 -0.219932 6 C s + 20 0.168541 3 C s 33 0.160966 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861442D-01 + Vector 20 Occ=2.000000D+00 E=-7.861441D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195293 1 C s 11 -0.192322 2 C s - 38 0.179902 5 C s 42 0.161574 5 C s + 2 0.195294 1 C s 11 -0.192322 2 C s + 38 0.179901 5 C s 42 0.161573 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513554D-01 + Vector 21 Occ=2.000000D+00 E=-7.513553D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -24414,497 +24423,497 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207501 11 C s 29 0.192704 4 C s - 96 0.170959 11 C s 84 0.167400 10 O px - 85 -0.162089 10 O py + 96 0.170959 11 C s 84 0.167399 10 O px + 85 -0.162090 10 O py - Vector 23 Occ=2.000000D+00 E=-6.470774D-01 + Vector 23 Occ=2.000000D+00 E=-6.470772D-01 MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258215 13 O py 20 -0.174252 3 C s + 112 0.258215 13 O py 20 -0.174253 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138645D-01 + Vector 24 Occ=2.000000D+00 E=-6.138646D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218663 7 C px 48 -0.175714 6 C px - 85 -0.175737 10 O py 11 0.152584 2 C s + 57 0.218664 7 C px 48 -0.175716 6 C px + 85 -0.175736 10 O py 11 0.152584 2 C s - Vector 25 Occ=2.000000D+00 E=-5.913617D-01 + Vector 25 Occ=2.000000D+00 E=-5.913615D-01 MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192006 13 O py 85 -0.190377 10 O py - 58 -0.182897 7 C py 94 0.176391 11 C py - 48 0.150357 6 C px + 112 -0.192006 13 O py 85 0.190379 10 O py + 58 0.182896 7 C py 94 -0.176392 11 C py + 48 -0.150357 6 C px - Vector 26 Occ=2.000000D+00 E=-5.318649D-01 + Vector 26 Occ=2.000000D+00 E=-5.318646D-01 MO Center= 1.4D-01, -1.0D+00, -1.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195709 3 C py 94 0.193687 11 C py - 13 -0.184778 2 C py 85 -0.183536 10 O py - 124 -0.161584 17 H s 6 0.150527 1 C s + 22 -0.195710 3 C py 94 -0.193688 11 C py + 13 0.184778 2 C py 85 0.183536 10 O py + 124 0.161584 17 H s 6 -0.150527 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100273D-01 + Vector 27 Occ=2.000000D+00 E=-5.100275D-01 MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210004 8 O s 30 0.195589 4 C px - 57 -0.191701 7 C px 111 -0.171213 13 O px - 4 -0.165136 1 C py 12 0.159467 2 C px + 69 0.210005 8 O s 30 0.195587 4 C px + 57 -0.191699 7 C px 111 -0.171215 13 O px + 4 -0.165136 1 C py 12 0.159466 2 C px - Vector 28 Occ=2.000000D+00 E=-4.990756D-01 + Vector 28 Occ=2.000000D+00 E=-4.990758D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.285968 12 C py 41 0.216995 5 C pz - 76 0.209595 9 O py 40 -0.199430 5 C py - 105 0.173199 12 C s 78 -0.169516 9 O s + 76 0.209596 9 O py 40 -0.199431 5 C py + 105 0.173199 12 C s 78 -0.169515 9 O s 101 0.168738 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863506D-01 + Vector 29 Occ=2.000000D+00 E=-4.863509D-01 MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202223 4 C px 51 0.162229 6 C s + 30 0.202224 4 C px 51 0.162229 6 C s 97 -0.158792 11 C px 85 -0.157308 10 O py - 126 0.156064 18 H s 102 0.154824 12 C px - 113 0.150630 13 O pz + 126 0.156063 18 H s 102 0.154826 12 C px + 113 0.150629 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.730175D-01 + Vector 30 Occ=2.000000D+00 E=-4.730174D-01 MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.302507 9 O s 77 0.266079 9 O pz - 113 -0.228434 13 O pz 74 0.157622 9 O s + 78 0.302511 9 O s 77 0.266081 9 O pz + 113 -0.228437 13 O pz 74 0.157624 9 O s 104 -0.152084 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.709352D-01 + Vector 31 Occ=2.000000D+00 E=-4.709351D-01 MO Center= -9.6D-01, -7.5D-01, 4.0D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.252775 8 O s 84 0.251997 10 O px - 87 0.213867 10 O s 67 -0.193922 8 O py - 66 -0.185243 8 O px 57 0.178152 7 C px - 21 0.161960 3 C px 12 -0.157279 2 C px - 3 -0.153943 1 C px 31 -0.153590 4 C py + 69 0.252771 8 O s 84 0.251994 10 O px + 87 0.213865 10 O s 67 -0.193917 8 O py + 66 -0.185245 8 O px 57 0.178153 7 C px + 21 0.161963 3 C px 12 -0.157278 2 C px + 3 -0.153945 1 C px 31 -0.153597 4 C py Vector 32 Occ=2.000000D+00 E=-4.603478D-01 MO Center= -1.7D-01, 9.3D-01, 4.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.217862 5 C px 102 0.192923 12 C px - 75 0.165105 9 O px 69 0.156931 8 O s - 86 -0.157545 10 O pz + 39 0.217854 5 C px 102 0.192919 12 C px + 75 0.165105 9 O px 69 0.156937 8 O s + 86 -0.157555 10 O pz - Vector 33 Occ=2.000000D+00 E=-4.533065D-01 + Vector 33 Occ=2.000000D+00 E=-4.533061D-01 MO Center= -1.2D+00, 8.4D-02, 2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.273127 11 C pz 68 0.255616 8 O pz - 86 0.253910 10 O pz 90 0.161930 10 O pz - 99 0.155724 11 C pz + 95 0.273120 11 C pz 68 0.255613 8 O pz + 86 0.253904 10 O pz 90 0.161926 10 O pz + 99 0.155721 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501233D-01 + Vector 34 Occ=2.000000D+00 E=-4.501232D-01 MO Center= 5.9D-01, -8.6D-01, -2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229484 1 C py 12 0.227287 2 C px - 122 0.192709 16 H s 13 0.188053 2 C py - 3 0.173915 1 C px 120 -0.169892 15 H s - 49 -0.167914 6 C py + 4 0.229482 1 C py 12 0.227283 2 C px + 122 0.192707 16 H s 13 0.188052 2 C py + 3 0.173911 1 C px 120 -0.169889 15 H s + 49 -0.167915 6 C py - Vector 35 Occ=2.000000D+00 E=-4.184465D-01 + Vector 35 Occ=2.000000D+00 E=-4.184466D-01 MO Center= 4.8D-01, 2.7D+00, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.326547 5 C pz 130 0.256047 20 H s - 131 0.208689 20 H s 40 0.201450 5 C py - 132 -0.157054 21 H s + 41 0.326545 5 C pz 130 0.256046 20 H s + 131 0.208688 20 H s 40 0.201448 5 C py + 132 -0.157056 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089502D-01 + Vector 36 Occ=2.000000D+00 E=-4.089503D-01 MO Center= 4.5D-01, 4.2D-02, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270243 9 O pz 113 0.197011 13 O pz - 104 -0.193213 12 C pz 22 0.183848 3 C py - 81 0.151334 9 O pz + 77 0.270241 9 O pz 113 0.197012 13 O pz + 104 -0.193211 12 C pz 22 0.183849 3 C py + 81 0.151333 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.039030D-01 + Vector 37 Occ=2.000000D+00 E=-4.039031D-01 MO Center= -1.1D+00, 4.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281255 8 O px 84 0.279063 10 O px - 53 -0.178390 6 C py 87 0.178262 10 O s - 85 0.176419 10 O py 97 0.174479 11 C px - 70 0.169753 8 O px 93 -0.157380 11 C px - 51 -0.155539 6 C s 88 0.151110 10 O px + 66 0.281255 8 O px 84 0.279062 10 O px + 53 -0.178389 6 C py 87 0.178261 10 O s + 85 0.176418 10 O py 97 0.174478 11 C px + 70 0.169753 8 O px 93 -0.157381 11 C px + 51 -0.155540 6 C s 88 0.151110 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933810D-01 + Vector 38 Occ=2.000000D+00 E=-3.933808D-01 MO Center= 7.3D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.251739 13 O px 39 -0.232416 5 C px - 21 -0.219018 3 C px 30 0.203193 4 C px - 3 0.184651 1 C px 115 0.153850 13 O px + 111 0.251738 13 O px 39 -0.232413 5 C px + 21 -0.219020 3 C px 30 0.203196 4 C px + 3 0.184652 1 C px 115 0.153850 13 O px 75 0.152079 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835833D-01 + Vector 39 Occ=2.000000D+00 E=-3.835834D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.216670 4 C py 4 0.198971 1 C py + 31 0.216670 4 C py 4 0.198972 1 C py 22 -0.194667 3 C py 13 -0.168544 2 C py - 23 0.163656 3 C pz 124 0.163056 17 H s - 14 0.160224 2 C pz 125 0.151001 17 H s + 23 0.163655 3 C pz 124 0.163056 17 H s + 14 0.160223 2 C pz 125 0.151001 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691346D-01 + Vector 40 Occ=2.000000D+00 E=-3.691344D-01 MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290331 9 O px 102 0.195613 12 C px - 79 0.183984 9 O px 57 -0.180670 7 C px - 30 -0.171448 4 C px 3 -0.165663 1 C px - 21 0.160023 3 C px 39 -0.152474 5 C px + 75 0.290330 9 O px 102 0.195613 12 C px + 79 0.183984 9 O px 57 -0.180668 7 C px + 30 -0.171446 4 C px 3 -0.165661 1 C px + 21 0.160020 3 C px 39 -0.152473 5 C px Vector 41 Occ=2.000000D+00 E=-3.638170D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272627 13 O pz 117 0.187575 13 O pz - 5 -0.185556 1 C pz 32 -0.185400 4 C pz - 112 -0.170285 13 O py 49 -0.158907 6 C py - 77 0.150463 9 O pz + 113 0.272625 13 O pz 117 0.187574 13 O pz + 5 -0.185555 1 C pz 32 -0.185399 4 C pz + 112 -0.170285 13 O py 49 -0.158908 6 C py + 77 0.150460 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.250615D-01 + Vector 42 Occ=2.000000D+00 E=-3.250618D-01 MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.417147 10 O pz 68 -0.366407 8 O pz - 90 0.327914 10 O pz 72 -0.258539 8 O pz - 111 0.208032 13 O px 115 0.152017 13 O px + 86 0.417134 10 O pz 68 -0.366400 8 O pz + 90 0.327905 10 O pz 72 -0.258534 8 O pz + 111 0.208058 13 O px 115 0.152035 13 O px - Vector 43 Occ=2.000000D+00 E=-3.144456D-01 + Vector 43 Occ=2.000000D+00 E=-3.144458D-01 MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.424063 13 O px 75 -0.341620 9 O px - 115 0.313788 13 O px 79 -0.241230 9 O px - 86 -0.210041 10 O pz 90 -0.154481 10 O pz + 111 0.424047 13 O px 75 -0.341613 9 O px + 115 0.313776 13 O px 79 -0.241224 9 O px + 86 -0.210067 10 O pz 90 -0.154501 10 O pz Vector 44 Occ=2.000000D+00 E=-2.884963D-01 MO Center= -1.8D+00, -1.4D-01, 4.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.432786 8 O py 71 0.285341 8 O py - 66 -0.276063 8 O px 76 -0.275752 9 O py - 51 0.251674 6 C s 85 0.201512 10 O py - 98 0.198177 11 C py 89 0.193695 10 O py - 80 -0.177899 9 O py 87 -0.172554 10 O s + 67 0.432784 8 O py 71 0.285339 8 O py + 66 -0.276060 8 O px 76 -0.275758 9 O py + 51 0.251673 6 C s 85 0.201510 10 O py + 98 0.198176 11 C py 89 0.193694 10 O py + 80 -0.177902 9 O py 87 -0.172553 10 O s - Vector 45 Occ=2.000000D+00 E=-2.847910D-01 + Vector 45 Occ=2.000000D+00 E=-2.847909D-01 MO Center= -1.9D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.478297 9 O py 80 0.311056 9 O py - 67 0.241246 8 O py 42 -0.200548 5 C s - 114 0.179587 13 O s 71 0.163683 8 O py - 66 -0.151632 8 O px 107 0.151337 12 C py + 76 0.478292 9 O py 80 0.311053 9 O py + 67 0.241253 8 O py 42 -0.200547 5 C s + 114 0.179584 13 O s 71 0.163688 8 O py + 66 -0.151633 8 O px 107 0.151335 12 C py - Vector 46 Occ=2.000000D+00 E=-2.730815D-01 + Vector 46 Occ=2.000000D+00 E=-2.730813D-01 MO Center= 3.7D-01, -1.4D+00, -2.1D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316212 6 C pz 32 -0.287230 4 C pz - 14 -0.233540 2 C pz 54 0.229091 6 C pz - 5 0.226883 1 C pz 68 -0.219577 8 O pz - 36 -0.204094 4 C pz 18 -0.162837 2 C pz - 72 -0.160361 8 O pz + 50 0.316211 6 C pz 32 -0.287230 4 C pz + 14 -0.233539 2 C pz 54 0.229090 6 C pz + 5 0.226882 1 C pz 68 -0.219577 8 O pz + 36 -0.204094 4 C pz 18 -0.162836 2 C pz + 72 -0.160360 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.604033D-01 + Vector 47 Occ=2.000000D+00 E=-2.604031D-01 MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293013 3 C pz 59 -0.288094 7 C pz + 23 0.293014 3 C pz 59 -0.288094 7 C pz 113 0.245230 13 O pz 14 -0.222410 2 C pz 27 0.212256 3 C pz 117 0.199726 13 O pz 5 0.195697 1 C pz 63 -0.174018 7 C pz 18 -0.169439 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.423473D-02 + Vector 48 Occ=0.000000D+00 E=-6.423474D-02 MO Center= -4.0D-01, -1.0D+00, -1.0D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.325219 11 C pz 36 0.317890 4 C pz - 32 0.274250 4 C pz 54 0.275339 6 C pz - 68 -0.270095 8 O pz 72 -0.259440 8 O pz + 95 0.325220 11 C pz 36 0.317889 4 C pz + 32 0.274249 4 C pz 54 0.275339 6 C pz + 68 -0.270095 8 O pz 72 -0.259441 8 O pz 9 -0.251575 1 C pz 99 0.245557 11 C pz - 59 -0.232383 7 C pz 63 -0.231233 7 C pz + 59 -0.232382 7 C pz 63 -0.231233 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.013067D-02 + Vector 49 Occ=0.000000D+00 E=-2.013055D-02 MO Center= 7.7D-01, -5.8D-01, 8.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378764 2 C pz 9 0.367547 1 C pz - 27 -0.329897 3 C pz 63 -0.295911 7 C pz - 102 0.297132 12 C px 14 0.285727 2 C pz - 5 0.279055 1 C pz 59 -0.278651 7 C pz - 106 0.262450 12 C px 23 -0.247784 3 C pz + 18 0.378766 2 C pz 9 0.367550 1 C pz + 27 -0.329899 3 C pz 63 -0.295912 7 C pz + 102 0.297128 12 C px 14 0.285729 2 C pz + 5 0.279057 1 C pz 59 -0.278653 7 C pz + 106 0.262446 12 C px 23 -0.247786 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.958738D-03 + Vector 50 Occ=0.000000D+00 E=-4.957683D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.471249 12 C px 106 0.396949 12 C px - 79 -0.333858 9 O px 75 -0.329727 9 O px - 129 0.325805 19 H s 133 -0.269127 21 H s - 27 0.240849 3 C pz 63 0.239633 7 C pz - 15 0.214784 2 C s 9 -0.213154 1 C pz + 102 0.471249 12 C px 106 0.396950 12 C px + 79 -0.333859 9 O px 75 -0.329727 9 O px + 129 0.325811 19 H s 133 -0.269129 21 H s + 27 0.240847 3 C pz 63 0.239632 7 C pz + 15 0.214786 2 C s 9 -0.213150 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.915908D-02 + Vector 51 Occ=0.000000D+00 E= 3.915897D-02 MO Center= -2.7D-01, -1.2D+00, -4.6D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446714 4 C pz 95 -0.433734 11 C pz - 99 -0.418721 11 C pz 54 0.327730 6 C pz + 36 0.446713 4 C pz 95 -0.433734 11 C pz + 99 -0.418720 11 C pz 54 0.327730 6 C pz 27 -0.326083 3 C pz 18 -0.309991 2 C pz - 32 0.288065 4 C pz 72 0.269432 8 O pz + 32 0.288065 4 C pz 72 0.269431 8 O pz 50 0.259195 6 C pz 68 0.248323 8 O pz Vector 52 Occ=0.000000D+00 E= 5.945738D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.323719 14 H s 87 -0.823673 10 O s - 96 0.507338 11 C s 52 0.441257 6 C px - 88 0.438712 10 O px 42 -0.373419 5 C s - 60 -0.370217 7 C s 129 0.365430 19 H s - 84 0.273592 10 O px 51 -0.271808 6 C s + 119 1.323718 14 H s 87 -0.823673 10 O s + 96 0.507338 11 C s 52 0.441258 6 C px + 88 0.438712 10 O px 42 -0.373422 5 C s + 60 -0.370216 7 C s 129 0.365430 19 H s + 84 0.273591 10 O px 51 -0.271807 6 C s - Vector 53 Occ=0.000000D+00 E= 8.474328D-02 + Vector 53 Occ=0.000000D+00 E= 8.474349D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.964990 18 H s 123 0.822348 16 H s - 33 -0.802928 4 C s 125 0.734621 17 H s - 24 -0.664458 3 C s 42 0.561606 5 C s - 121 0.498459 15 H s 15 -0.474952 2 C s - 114 0.462386 13 O s 6 -0.438370 1 C s + 127 0.964994 18 H s 123 0.822350 16 H s + 33 -0.802931 4 C s 125 0.734626 17 H s + 24 -0.664460 3 C s 42 0.561602 5 C s + 121 0.498462 15 H s 15 -0.474954 2 C s + 114 0.462381 13 O s 6 -0.438370 1 C s - Vector 54 Occ=0.000000D+00 E= 1.110153D-01 + Vector 54 Occ=0.000000D+00 E= 1.110157D-01 MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.117768 5 C s 133 -1.102673 21 H s - 131 -0.982490 20 H s 129 -0.844401 19 H s - 105 -0.636381 12 C s 114 0.454359 13 O s - 125 -0.412499 17 H s 123 -0.399165 16 H s - 119 0.360697 14 H s 127 -0.329592 18 H s + 42 2.117776 5 C s 133 -1.102678 21 H s + 131 -0.982497 20 H s 129 -0.844406 19 H s + 105 -0.636366 12 C s 114 0.454354 13 O s + 125 -0.412494 17 H s 123 -0.399158 16 H s + 119 0.360699 14 H s 127 -0.329587 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282982D-01 + Vector 55 Occ=0.000000D+00 E= 1.282986D-01 MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024398 17 H s 133 -0.841353 21 H s - 129 -0.719319 19 H s 45 -0.711799 5 C pz - 24 -0.706703 3 C s 114 -0.583197 13 O s - 131 0.555113 20 H s 42 0.501933 5 C s - 26 0.492672 3 C py 127 0.465576 18 H s + 125 1.024406 17 H s 133 -0.841348 21 H s + 129 -0.719310 19 H s 45 -0.711798 5 C pz + 24 -0.706709 3 C s 114 -0.583197 13 O s + 131 0.555125 20 H s 42 0.501915 5 C s + 26 0.492675 3 C py 127 0.465569 18 H s - Vector 56 Occ=0.000000D+00 E= 1.408101D-01 + Vector 56 Occ=0.000000D+00 E= 1.408103D-01 MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.259481 16 H s 24 1.000579 3 C s - 121 -0.943495 15 H s 15 -0.923588 2 C s - 125 -0.839692 17 H s 33 -0.643917 4 C s - 127 0.623137 18 H s 7 -0.588140 1 C px - 6 0.576458 1 C s 129 -0.488346 19 H s + 123 1.259479 16 H s 24 1.000575 3 C s + 121 -0.943501 15 H s 15 -0.923587 2 C s + 125 -0.839683 17 H s 33 -0.643927 4 C s + 127 0.623149 18 H s 7 -0.588143 1 C px + 6 0.576462 1 C s 129 -0.488346 19 H s - Vector 57 Occ=0.000000D+00 E= 1.508990D-01 + Vector 57 Occ=0.000000D+00 E= 1.508992D-01 MO Center= 4.5D-01, -8.1D-01, -1.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.737118 12 C s 131 -0.596333 20 H s - 33 0.534998 4 C s 54 0.515274 6 C pz - 127 -0.515792 18 H s 9 -0.476806 1 C pz - 44 0.466326 5 C py 121 0.436841 15 H s - 6 -0.419718 1 C s 27 0.417823 3 C pz + 105 0.737113 12 C s 131 -0.596306 20 H s + 33 0.534992 4 C s 54 0.515278 6 C pz + 127 -0.515787 18 H s 9 -0.476810 1 C pz + 44 0.466314 5 C py 121 0.436833 15 H s + 6 -0.419714 1 C s 27 0.417827 3 C pz Vector 58 Occ=0.000000D+00 E= 1.587275D-01 MO Center= 6.5D-01, 1.5D+00, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.322331 20 H s 133 -0.886043 21 H s - 6 -0.727165 1 C s 127 -0.693966 18 H s - 121 0.668578 15 H s 96 0.628228 11 C s - 44 -0.616827 5 C py 45 -0.608202 5 C pz - 15 -0.571819 2 C s 43 0.565338 5 C px + 131 1.322323 20 H s 133 -0.886053 21 H s + 6 -0.727170 1 C s 127 -0.693977 18 H s + 121 0.668577 15 H s 96 0.628230 11 C s + 44 -0.616819 5 C py 45 -0.608193 5 C pz + 15 -0.571825 2 C s 43 0.565355 5 C px - Vector 59 Occ=0.000000D+00 E= 1.673467D-01 + Vector 59 Occ=0.000000D+00 E= 1.673469D-01 MO Center= 1.7D+00, -2.6D-02, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.411870 18 H s 123 -1.106530 16 H s - 129 1.034672 19 H s 16 0.937848 2 C px - 34 -0.923467 4 C px 33 -0.851834 4 C s - 6 0.812897 1 C s 43 0.816453 5 C px - 133 -0.720828 21 H s 125 -0.686115 17 H s + 127 1.411869 18 H s 123 -1.106540 16 H s + 129 1.034662 19 H s 16 0.937854 2 C px + 34 -0.923468 4 C px 33 -0.851827 4 C s + 6 0.812895 1 C s 43 0.816445 5 C px + 133 -0.720823 21 H s 125 -0.686124 17 H s - Vector 60 Occ=0.000000D+00 E= 1.726105D-01 + Vector 60 Occ=0.000000D+00 E= 1.726107D-01 MO Center= 7.8D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.152613 19 H s 133 -0.965324 21 H s - 43 0.901565 5 C px 123 0.899300 16 H s - 16 -0.683018 2 C px 127 -0.668931 18 H s - 131 -0.662388 20 H s 105 0.619518 12 C s - 125 0.595078 17 H s 44 0.588646 5 C py + 129 1.152629 19 H s 133 -0.965314 21 H s + 43 0.901561 5 C px 123 0.899287 16 H s + 16 -0.683016 2 C px 127 -0.668923 18 H s + 131 -0.662396 20 H s 105 0.619508 12 C s + 125 0.595096 17 H s 44 0.588652 5 C py - Vector 61 Occ=0.000000D+00 E= 1.835448D-01 + Vector 61 Occ=0.000000D+00 E= 1.835449D-01 MO Center= 1.7D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.419058 15 H s 125 -1.142056 17 H s - 15 -1.057539 2 C s 105 0.988952 12 C s - 60 0.980564 7 C s 24 0.915265 3 C s - 26 -0.784799 3 C py 8 0.779635 1 C py - 7 0.693926 1 C px 35 0.676228 4 C py + 121 1.419045 15 H s 125 -1.142043 17 H s + 15 -1.057554 2 C s 105 0.988967 12 C s + 60 0.980567 7 C s 24 0.915269 3 C s + 26 -0.784786 3 C py 8 0.779632 1 C py + 7 0.693916 1 C px 35 0.676230 4 C py - Vector 62 Occ=0.000000D+00 E= 2.142709D-01 + Vector 62 Occ=0.000000D+00 E= 2.142705D-01 MO Center= -9.3D-01, -3.3D-02, -2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.985808 11 C s 6 1.216454 1 C s - 105 1.110955 12 C s 52 0.878935 6 C px - 121 -0.799000 15 H s 33 -0.777674 4 C s - 51 -0.586242 6 C s 89 0.572175 10 O py - 87 -0.539291 10 O s 25 0.500352 3 C px + 96 1.985831 11 C s 6 1.216461 1 C s + 105 1.110907 12 C s 52 0.878941 6 C px + 121 -0.799004 15 H s 33 -0.777682 4 C s + 51 -0.586246 6 C s 89 0.572187 10 O py + 87 -0.539299 10 O s 25 0.500354 3 C px - Vector 63 Occ=0.000000D+00 E= 2.281184D-01 + Vector 63 Occ=0.000000D+00 E= 2.281187D-01 MO Center= 3.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.952864 12 C s 42 -1.287115 5 C s - 96 -1.028878 11 C s 44 0.994027 5 C py - 24 -0.842296 3 C s 45 -0.710019 5 C pz - 107 0.697591 12 C py 60 -0.636483 7 C s - 51 0.602676 6 C s 15 0.538930 2 C s + 105 1.952907 12 C s 42 -1.287136 5 C s + 96 -1.028810 11 C s 44 0.994048 5 C py + 24 -0.842300 3 C s 45 -0.710027 5 C pz + 107 0.697600 12 C py 60 -0.636487 7 C s + 51 0.602658 6 C s 15 0.538934 2 C s - Vector 64 Occ=0.000000D+00 E= 2.409668D-01 + Vector 64 Occ=0.000000D+00 E= 2.409667D-01 MO Center= 1.4D-01, -7.0D-01, -7.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.149115 7 C s 33 -1.043657 4 C s - 16 0.983913 2 C px 51 -0.988601 6 C s - 26 0.941019 3 C py 125 0.830302 17 H s - 62 -0.729897 7 C py 17 -0.682031 2 C py - 98 -0.649119 11 C py 42 -0.593725 5 C s + 60 2.149116 7 C s 33 -1.043655 4 C s + 16 0.983915 2 C px 51 -0.988602 6 C s + 26 0.941023 3 C py 125 0.830307 17 H s + 62 -0.729902 7 C py 17 -0.682026 2 C py + 98 -0.649122 11 C py 42 -0.593690 5 C s - Vector 65 Occ=0.000000D+00 E= 2.689310D-01 + Vector 65 Occ=0.000000D+00 E= 2.689318D-01 MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.563682 12 C py 42 -1.438381 5 C s - 44 1.014122 5 C py 6 0.732950 1 C s - 53 0.731042 6 C py 78 0.713913 9 O s - 8 0.677031 1 C py 24 0.651574 3 C s - 45 -0.626557 5 C pz 108 -0.599944 12 C pz + 107 -1.563676 12 C py 42 1.438371 5 C s + 44 -1.014111 5 C py 6 -0.732989 1 C s + 53 -0.731056 6 C py 78 -0.713906 9 O s + 8 -0.677045 1 C py 24 -0.651601 3 C s + 45 0.626555 5 C pz 108 0.599931 12 C pz Vector 66 Occ=0.000000D+00 E= 2.806411D-01 MO Center= 8.8D-03, -1.2D+00, 5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.987516 4 C s 6 -1.487711 1 C s - 25 -1.414424 3 C px 96 1.123872 11 C s - 17 1.008569 2 C py 34 -0.984552 4 C px - 69 -0.898935 8 O s 97 -0.870379 11 C px - 51 0.785477 6 C s 7 -0.616797 1 C px + 33 1.987494 4 C s 6 -1.487688 1 C s + 25 -1.414415 3 C px 96 1.123845 11 C s + 17 1.008558 2 C py 34 -0.984527 4 C px + 69 -0.898922 8 O s 97 -0.870377 11 C px + 51 0.785449 6 C s 7 -0.616795 1 C px - Vector 67 Occ=0.000000D+00 E= 3.123092D-01 + Vector 67 Occ=0.000000D+00 E= 3.123098D-01 MO Center= 5.0D-01, -2.1D-01, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.214078 3 C s 108 1.576544 12 C pz - 78 -1.377818 9 O s 7 -1.196407 1 C px - 53 1.173864 6 C py 8 1.151185 1 C py - 26 0.970437 3 C py 34 0.912940 4 C px - 60 -0.872255 7 C s 35 0.770809 4 C py + 24 2.214103 3 C s 108 1.576524 12 C pz + 78 -1.377811 9 O s 7 -1.196421 1 C px + 53 1.173878 6 C py 8 1.151185 1 C py + 26 0.970450 3 C py 34 0.912949 4 C px + 60 -0.872275 7 C s 35 0.770832 4 C py Vector 68 Occ=0.000000D+00 E= 3.154424D-01 MO Center= 8.3D-01, -1.3D+00, -3.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.533837 2 C s 35 -1.605638 4 C py - 24 -1.334669 3 C s 6 1.188585 1 C s - 97 -1.057461 11 C px 61 -0.983407 7 C px - 16 -0.969986 2 C px 7 0.933561 1 C px - 52 -0.924933 6 C px 51 -0.855031 6 C s + 15 2.533828 2 C s 35 -1.605623 4 C py + 24 -1.334630 3 C s 6 1.188598 1 C s + 97 -1.057467 11 C px 61 -0.983394 7 C px + 16 -0.969994 2 C px 7 0.933544 1 C px + 52 -0.924918 6 C px 51 -0.855032 6 C s - Vector 69 Occ=0.000000D+00 E= 3.375084D-01 + Vector 69 Occ=0.000000D+00 E= 3.375087D-01 MO Center= 3.7D-01, 2.3D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.202215 7 C s 108 1.865503 12 C pz - 51 1.609857 6 C s 8 -1.544677 1 C py - 53 -1.494873 6 C py 78 -1.264731 9 O s - 6 -1.119270 1 C s 24 -0.981409 3 C s - 17 -0.924479 2 C py 116 0.890038 13 O py + 60 2.202222 7 C s 108 1.865510 12 C pz + 51 1.609900 6 C s 8 -1.544673 1 C py + 53 -1.494851 6 C py 78 -1.264743 9 O s + 6 -1.119278 1 C s 24 -0.981391 3 C s + 17 -0.924507 2 C py 116 0.890034 13 O py - Vector 70 Occ=0.000000D+00 E= 3.594376D-01 + Vector 70 Occ=0.000000D+00 E= 3.594374D-01 MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.899230 6 C s 97 -2.023261 11 C px - 33 -1.673323 4 C s 52 -1.486519 6 C px - 17 -1.445014 2 C py 96 -1.415115 11 C s - 61 1.123208 7 C px 53 0.894478 6 C py - 35 -0.686585 4 C py 98 0.627745 11 C py + 51 2.899198 6 C s 97 -2.023262 11 C px + 33 -1.673311 4 C s 52 -1.486519 6 C px + 17 -1.445005 2 C py 96 -1.415113 11 C s + 61 1.123197 7 C px 53 0.894498 6 C py + 35 -0.686590 4 C py 98 0.627740 11 C py - Vector 71 Occ=0.000000D+00 E= 3.945945D-01 + Vector 71 Occ=0.000000D+00 E= 3.945949D-01 MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.264438 1 C s 60 -2.177476 7 C s - 25 1.974580 3 C px 51 1.971559 6 C s - 98 -1.339518 11 C py 35 1.299582 4 C py - 69 -1.290646 8 O s 52 1.276167 6 C px - 61 1.180432 7 C px 15 -1.087433 2 C s + 6 2.264427 1 C s 60 -2.177466 7 C s + 25 1.974584 3 C px 51 1.971577 6 C s + 98 -1.339497 11 C py 35 1.299593 4 C py + 69 -1.290638 8 O s 52 1.276164 6 C px + 61 1.180430 7 C px 15 -1.087446 2 C s Vector 72 Occ=0.000000D+00 E= 4.924722D-01 MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.448008 1 C s 53 2.342924 6 C py - 15 -2.288575 2 C s 24 -2.021388 3 C s - 33 2.003624 4 C s 8 1.760084 1 C py - 16 1.702115 2 C px 34 -1.682624 4 C px - 62 -1.667096 7 C py 26 -1.499399 3 C py + 6 2.448006 1 C s 53 2.342918 6 C py + 15 -2.288568 2 C s 24 -2.021379 3 C s + 33 2.003619 4 C s 8 1.760074 1 C py + 16 1.702108 2 C px 34 -1.682614 4 C px + 62 -1.667101 7 C py 26 -1.499394 3 C py - Vector 73 Occ=0.000000D+00 E= 4.987548D-01 - MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 + Vector 73 Occ=0.000000D+00 E= 4.987556D-01 + MO Center= 3.4D-01, -5.2D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.149004 6 C py 6 2.012372 1 C s - 15 -1.844820 2 C s 8 1.676198 1 C py - 24 -1.673320 3 C s 61 1.649676 7 C px - 34 -1.634783 4 C px 33 1.563956 4 C s - 16 1.483994 2 C px 26 -1.315115 3 C py + 53 2.149048 6 C py 6 2.012492 1 C s + 15 -1.844929 2 C s 8 1.676232 1 C py + 24 -1.673416 3 C s 61 1.649644 7 C px + 34 -1.634842 4 C px 33 1.564067 4 C s + 16 1.484049 2 C px 26 -1.315188 3 C py - Vector 74 Occ=0.000000D+00 E= 5.116305D-01 + Vector 74 Occ=0.000000D+00 E= 5.116320D-01 MO Center= 2.3D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.518763 6 C px 6 -1.320629 1 C s - 33 -1.303935 4 C s 15 1.205354 2 C s - 60 -1.192449 7 C s 7 -1.173246 1 C px - 24 1.167859 3 C s 35 -1.117121 4 C py - 62 1.083081 7 C py 61 0.902841 7 C px + 52 1.518807 6 C px 6 -1.320493 1 C s + 33 -1.303839 4 C s 15 1.205224 2 C s + 60 -1.192434 7 C s 7 -1.173271 1 C px + 24 1.167759 3 C s 35 -1.117191 4 C py + 62 1.083036 7 C py 61 0.903009 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266338304 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -24917,31 +24926,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02884273 y = -0.01444087 z = 0.09048281 + x = -0.02884334 y = -0.01443948 z = 0.09048447 moments of inertia (a.u.) ------------------ - 2476.420969807716 87.535696802586 73.696928212641 - 87.535696802586 1588.047065485593 -40.586070773038 - 73.696928212641 -40.586070773038 3658.524043151016 + 2476.415729952219 87.546860284526 73.704147401518 + 87.546860284526 1588.039859804339 -40.585062036815 + 73.704147401518 -40.585062036815 3658.515344132512 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.683977 -0.239938 -0.239938 1.163854 - 1 0 1 0 0.241070 -0.515064 -0.515064 1.271198 - 1 0 0 1 -0.807898 -3.731452 -3.731452 6.655007 + 1 1 0 0 0.683987 -0.239907 -0.239907 1.163800 + 1 0 1 0 0.241072 -0.515122 -0.515122 1.271316 + 1 0 0 1 -0.807896 -3.731521 -3.731521 6.655146 - 2 2 0 0 -51.863237 -398.844998 -398.844998 745.826759 - 2 1 1 0 -6.352661 25.830398 25.830398 -58.013458 - 2 1 0 1 0.620892 21.011630 21.011630 -41.402368 - 2 0 2 0 -44.631399 -659.270326 -659.270326 1273.909254 - 2 0 1 1 -2.740841 -5.551185 -5.551185 8.361529 - 2 0 0 2 -60.436756 -83.724003 -83.724003 107.011250 + 2 2 0 0 -51.863286 -398.843632 -398.843632 745.823978 + 2 1 1 0 -6.352632 25.833332 25.833332 -58.019296 + 2 1 0 1 0.620974 21.013539 21.013539 -41.406104 + 2 0 2 0 -44.631364 -659.269438 -659.269438 1273.907511 + 2 0 1 1 -2.740818 -5.550938 -5.550938 8.361058 + 2 0 0 2 -60.436705 -83.723534 -83.723534 107.010362 Parallel integral file used 508 records with 0 large values @@ -24962,27 +24971,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32610325 -2.30853595 0.21086244 - 2 C 6.0000 1.99088170 -0.87765631 -0.37406680 - 3 C 6.0000 0.89688257 -2.97141477 0.15614383 - 4 C 6.0000 2.06145245 -2.25249846 -0.14317816 - 5 C 6.0000 0.44528120 3.47825050 -0.27736221 - 6 C 6.0000 -0.42454443 -0.92303380 -0.03160327 - 7 C 6.0000 0.76178726 -0.21776385 -0.31664894 - 8 O 8.0000 -2.79730911 -1.00097048 0.35296295 - 9 O 8.0000 0.38440028 1.84539094 1.54201167 - 10 O 8.0000 -1.89879267 0.97136377 -0.33340536 - 11 C 6.0000 -1.78961227 -0.35672365 0.02785307 - 12 C 6.0000 0.51621219 2.12392709 0.35643434 - 13 O 8.0000 0.78585718 1.15645949 -0.62836607 - 14 H 1.0000 -2.83866061 1.24225120 -0.24743090 - 15 H 1.0000 -1.24165817 -2.84259513 0.43573783 - 16 H 1.0000 2.87622173 -0.29685068 -0.60221065 - 17 H 1.0000 0.94407096 -4.03822865 0.34309272 - 18 H 1.0000 3.02020619 -2.75763098 -0.19214627 - 19 H 1.0000 -0.40529383 3.50680563 -0.96559504 - 20 H 1.0000 0.32514733 4.23790532 0.49511090 - 21 H 1.0000 1.34918141 3.67577764 -0.86111186 + 1 C 6.0000 -0.32610076 -2.30853356 0.21086376 + 2 C 6.0000 1.99088702 -0.87765972 -0.37406787 + 3 C 6.0000 0.89688264 -2.97141627 0.15614159 + 4 C 6.0000 2.06145406 -2.25250277 -0.14318230 + 5 C 6.0000 0.44527387 3.47824632 -0.27736421 + 6 C 6.0000 -0.42453869 -0.92303086 -0.03159903 + 7 C 6.0000 0.76179412 -0.21776446 -0.31664676 + 8 O 8.0000 -2.79730565 -1.00095961 0.35296680 + 9 O 8.0000 0.38436419 1.84538353 1.54200355 + 10 O 8.0000 -1.89878021 0.97137407 -0.33339488 + 11 C 6.0000 -1.78960508 -0.35671608 0.02785972 + 12 C 6.0000 0.51619812 2.12392299 0.35643185 + 13 O 8.0000 0.78586769 1.15645834 -0.62836348 + 14 H 1.0000 -2.83864709 1.24226576 -0.24742188 + 15 H 1.0000 -1.24165663 -2.84259040 0.43574040 + 16 H 1.0000 2.87622799 -0.29685591 -0.60221329 + 17 H 1.0000 0.94406860 -4.03823021 0.34308962 + 18 H 1.0000 3.02020605 -2.75763831 -0.19215429 + 19 H 1.0000 -0.40528901 3.50679974 -0.96561242 + 20 H 1.0000 0.32512467 4.23789968 0.49510770 + 21 H 1.0000 1.34918218 3.67577659 -0.86110036 Atomic Mass ----------- @@ -24992,13 +25001,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.7298619309 + Effective nuclear repulsion energy (a.u.) 778.7306898370 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1638536981 1.2711977914 6.6550066767 + 1.1638004579 1.2713155087 6.6551462518 NWChem DFT Module @@ -25011,7 +25020,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495681659434 + Total DFT energy = -648.495681659740 @@ -25032,39 +25041,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.616246 -4.362500 0.398472 0.000267 -0.000030 0.000179 - 2 C 3.762221 -1.658530 -0.706884 0.000196 -0.000056 -0.000023 - 3 C 1.694862 -5.615160 0.295069 -0.000236 -0.000170 -0.000064 - 4 C 3.895580 -4.256605 -0.270567 0.000045 0.000150 -0.000030 - 5 C 0.841459 6.572940 -0.524139 -0.000014 -0.000026 -0.000218 - 6 C -0.802273 -1.744281 -0.059722 0.000240 0.000142 -0.000017 - 7 C 1.439569 -0.411514 -0.598380 -0.000264 -0.000010 0.000160 - 8 O -5.286148 -1.891560 0.667003 -0.000028 0.000038 0.000052 - 9 O 0.726411 3.487283 2.913980 0.000098 -0.000030 0.000083 - 10 O -3.588198 1.835611 -0.630045 0.000005 0.000213 -0.000113 - 11 C -3.381877 -0.674110 0.052635 -0.000146 -0.000207 -0.000025 - 12 C 0.975500 4.013640 0.673563 -0.000154 0.000085 0.000123 - 13 O 1.485055 2.185392 -1.187440 0.000005 -0.000078 -0.000178 - 14 H -5.364291 2.347514 -0.467577 0.000001 -0.000033 0.000031 - 15 H -2.346394 -5.371726 0.823425 -0.000057 -0.000017 -0.000077 - 16 H 5.435271 -0.560966 -1.138013 -0.000023 -0.000022 0.000037 - 17 H 1.784035 -7.631146 0.648351 0.000032 0.000049 0.000013 - 18 H 5.707362 -5.211167 -0.363104 -0.000024 -0.000010 -0.000046 - 19 H -0.765894 6.626902 -1.824710 0.000068 0.000031 -0.000022 - 20 H 0.614439 8.008480 0.935624 -0.000026 -0.000046 0.000066 - 21 H 2.549583 6.946213 -1.627265 0.000017 0.000028 0.000070 + 1 C -0.616241 -4.362496 0.398475 0.000267 -0.000030 0.000179 + 2 C 3.762231 -1.658536 -0.706886 0.000196 -0.000056 -0.000023 + 3 C 1.694862 -5.615163 0.295065 -0.000237 -0.000170 -0.000064 + 4 C 3.895583 -4.256613 -0.270575 0.000045 0.000150 -0.000030 + 5 C 0.841446 6.572932 -0.524142 -0.000014 -0.000026 -0.000218 + 6 C -0.802262 -1.744275 -0.059714 0.000240 0.000142 -0.000017 + 7 C 1.439582 -0.411515 -0.598376 -0.000264 -0.000010 0.000161 + 8 O -5.286141 -1.891539 0.667011 -0.000029 0.000037 0.000052 + 9 O 0.726343 3.487269 2.913964 0.000098 -0.000029 0.000079 + 10 O -3.588174 1.835631 -0.630025 0.000005 0.000213 -0.000113 + 11 C -3.381863 -0.674096 0.052647 -0.000145 -0.000207 -0.000025 + 12 C 0.975473 4.013632 0.673559 -0.000155 0.000084 0.000126 + 13 O 1.485075 2.185389 -1.187435 0.000004 -0.000077 -0.000178 + 14 H -5.364265 2.347542 -0.467560 0.000001 -0.000033 0.000031 + 15 H -2.346391 -5.371717 0.823430 -0.000057 -0.000017 -0.000077 + 16 H 5.435283 -0.560976 -1.138018 -0.000023 -0.000022 0.000037 + 17 H 1.784031 -7.631149 0.648345 0.000032 0.000049 0.000013 + 18 H 5.707362 -5.211181 -0.363119 -0.000024 -0.000010 -0.000046 + 19 H -0.765885 6.626891 -1.824743 0.000068 0.000031 -0.000023 + 20 H 0.614397 8.008469 0.935618 -0.000026 -0.000046 0.000066 + 21 H 2.549585 6.946211 -1.627244 0.000017 0.000028 0.000069 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.57 | + | CPU | 0.07 | 15.98 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 16.14 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -648.49568166 -3.6D-06 0.00020 0.00005 0.00134 0.00295 1843.8 +@ 16 -648.49568166 -3.6D-06 0.00020 0.00005 0.00135 0.00297 1831.2 ok ok @@ -25093,82 +25102,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47907 0.00016 16 Stretch 7 13 1.40934 -0.00002 17 Stretch 8 11 1.23944 0.00002 - 18 Stretch 9 12 1.22497 0.00008 + 18 Stretch 9 12 1.22497 0.00007 19 Stretch 10 11 1.38067 0.00020 20 Stretch 10 14 0.98190 -0.00001 21 Stretch 12 13 1.40660 0.00010 - 22 Bend 1 3 4 119.62442 -0.00004 - 23 Bend 1 3 17 120.00145 0.00003 - 24 Bend 1 6 7 117.88939 0.00000 - 25 Bend 1 6 11 115.70596 -0.00000 - 26 Bend 2 4 3 119.91694 0.00001 + 22 Bend 1 3 4 119.62440 -0.00004 + 23 Bend 1 3 17 120.00148 0.00003 + 24 Bend 1 6 7 117.88936 0.00000 + 25 Bend 1 6 11 115.70601 -0.00000 + 26 Bend 2 4 3 119.91695 0.00001 27 Bend 2 4 18 119.72574 0.00000 - 28 Bend 2 7 6 120.85282 0.00001 - 29 Bend 2 7 13 115.89489 -0.00002 - 30 Bend 3 1 6 121.49702 0.00004 - 31 Bend 3 1 15 121.04861 -0.00001 - 32 Bend 3 4 18 120.35669 -0.00001 - 33 Bend 4 2 7 120.21245 -0.00003 - 34 Bend 4 2 16 121.44327 0.00001 + 28 Bend 2 7 6 120.85286 0.00001 + 29 Bend 2 7 13 115.89484 -0.00002 + 30 Bend 3 1 6 121.49705 0.00004 + 31 Bend 3 1 15 121.04858 -0.00001 + 32 Bend 3 4 18 120.35668 -0.00001 + 33 Bend 4 2 7 120.21242 -0.00003 + 34 Bend 4 2 16 121.44330 0.00001 35 Bend 4 3 17 120.37406 0.00000 - 36 Bend 5 12 9 127.61750 0.00003 - 37 Bend 5 12 13 109.56781 -0.00002 - 38 Bend 6 1 15 117.45310 -0.00003 - 39 Bend 6 7 13 123.16797 0.00001 - 40 Bend 6 11 8 124.18643 0.00003 - 41 Bend 6 11 10 115.51615 -0.00002 - 42 Bend 7 2 16 118.34419 0.00002 - 43 Bend 7 6 11 126.40141 -0.00000 - 44 Bend 7 13 12 120.83307 -0.00004 - 45 Bend 8 11 10 120.28724 -0.00002 - 46 Bend 9 12 13 122.80935 -0.00001 - 47 Bend 11 10 14 108.55154 -0.00004 - 48 Bend 12 5 19 109.06571 0.00006 - 49 Bend 12 5 20 109.61360 -0.00007 - 50 Bend 12 5 21 110.49457 0.00000 - 51 Bend 19 5 20 109.98513 0.00001 - 52 Bend 19 5 21 107.56914 -0.00001 - 53 Bend 20 5 21 110.08206 0.00001 - 54 Torsion 1 3 4 2 0.49312 -0.00000 - 55 Torsion 1 3 4 18 -179.79663 0.00000 - 56 Torsion 1 6 7 2 0.85643 0.00001 - 57 Torsion 1 6 7 13 177.37859 -0.00001 - 58 Torsion 1 6 11 8 4.71527 0.00004 - 59 Torsion 1 6 11 10 -174.12274 0.00002 - 60 Torsion 2 4 3 17 -179.60212 0.00000 - 61 Torsion 2 7 6 11 -178.45750 0.00002 - 62 Torsion 2 7 13 12 -112.75551 -0.00003 - 63 Torsion 3 1 6 7 -0.80121 -0.00003 - 64 Torsion 3 1 6 11 178.58593 -0.00004 - 65 Torsion 3 4 2 7 -0.43596 -0.00002 - 66 Torsion 3 4 2 16 179.67219 -0.00000 - 67 Torsion 4 2 7 6 -0.25319 0.00001 - 68 Torsion 4 2 7 13 -177.01734 0.00003 - 69 Torsion 4 3 1 6 0.13677 0.00002 - 70 Torsion 4 3 1 15 179.71489 -0.00002 - 71 Torsion 5 12 13 7 -173.17641 -0.00004 - 72 Torsion 6 1 3 17 -179.76835 0.00002 + 36 Bend 5 12 9 127.61758 0.00003 + 37 Bend 5 12 13 109.56782 -0.00002 + 38 Bend 6 1 15 117.45309 -0.00003 + 39 Bend 6 7 13 123.16798 0.00001 + 40 Bend 6 11 8 124.18652 0.00003 + 41 Bend 6 11 10 115.51610 -0.00002 + 42 Bend 7 2 16 118.34420 0.00002 + 43 Bend 7 6 11 126.40139 -0.00000 + 44 Bend 7 13 12 120.83297 -0.00004 + 45 Bend 8 11 10 120.28719 -0.00002 + 46 Bend 9 12 13 122.80925 -0.00001 + 47 Bend 11 10 14 108.55162 -0.00004 + 48 Bend 12 5 19 109.06574 0.00006 + 49 Bend 12 5 20 109.61359 -0.00007 + 50 Bend 12 5 21 110.49461 0.00000 + 51 Bend 19 5 20 109.98517 0.00001 + 52 Bend 19 5 21 107.56895 -0.00001 + 53 Bend 20 5 21 110.08215 0.00001 + 54 Torsion 1 3 4 2 0.49318 -0.00000 + 55 Torsion 1 3 4 18 -179.79656 0.00000 + 56 Torsion 1 6 7 2 0.85634 0.00001 + 57 Torsion 1 6 7 13 177.37848 -0.00001 + 58 Torsion 1 6 11 8 4.71513 0.00004 + 59 Torsion 1 6 11 10 -174.12282 0.00002 + 60 Torsion 2 4 3 17 -179.60202 0.00000 + 61 Torsion 2 7 6 11 -178.45746 0.00002 + 62 Torsion 2 7 13 12 -112.75696 -0.00003 + 63 Torsion 3 1 6 7 -0.80115 -0.00003 + 64 Torsion 3 1 6 11 178.58588 -0.00004 + 65 Torsion 3 4 2 7 -0.43605 -0.00002 + 66 Torsion 3 4 2 16 179.67220 -0.00000 + 67 Torsion 4 2 7 6 -0.25308 0.00001 + 68 Torsion 4 2 7 13 -177.01722 0.00003 + 69 Torsion 4 3 1 6 0.13673 0.00002 + 70 Torsion 4 3 1 15 179.71487 -0.00002 + 71 Torsion 5 12 13 7 -173.17627 -0.00004 + 72 Torsion 6 1 3 17 -179.76844 0.00002 73 Torsion 6 7 2 16 179.64198 -0.00000 - 74 Torsion 6 7 13 12 70.56321 -0.00001 - 75 Torsion 6 11 10 14 -179.35216 0.00002 - 76 Torsion 7 2 4 18 179.85194 -0.00002 - 77 Torsion 7 6 1 15 179.60610 0.00002 - 78 Torsion 7 6 11 8 -175.95772 0.00002 - 79 Torsion 7 6 11 10 5.20426 0.00001 - 80 Torsion 7 13 12 9 7.60656 -0.00001 - 81 Torsion 8 11 10 14 1.76098 0.00000 - 82 Torsion 9 12 5 19 -116.28308 -0.00003 - 83 Torsion 9 12 5 20 4.18416 -0.00003 - 84 Torsion 9 12 5 21 125.67367 -0.00006 - 85 Torsion 11 6 1 15 -1.00676 0.00001 - 86 Torsion 11 6 7 13 -1.93533 0.00000 - 87 Torsion 13 7 2 16 2.87782 0.00002 - 88 Torsion 13 12 5 19 64.54772 -0.00000 - 89 Torsion 13 12 5 20 -174.98504 0.00000 - 90 Torsion 13 12 5 21 -53.49553 -0.00003 - 91 Torsion 15 1 3 17 -0.19024 -0.00003 - 92 Torsion 16 2 4 18 -0.03991 -0.00001 - 93 Torsion 17 3 4 18 0.10814 0.00001 + 74 Torsion 6 7 13 12 70.56179 -0.00001 + 75 Torsion 6 11 10 14 -179.35229 0.00002 + 76 Torsion 7 2 4 18 179.85185 -0.00002 + 77 Torsion 7 6 1 15 179.60613 0.00002 + 78 Torsion 7 6 11 8 -175.95799 0.00002 + 79 Torsion 7 6 11 10 5.20406 0.00001 + 80 Torsion 7 13 12 9 7.60673 -0.00001 + 81 Torsion 8 11 10 14 1.76090 0.00000 + 82 Torsion 9 12 5 19 -116.28294 -0.00003 + 83 Torsion 9 12 5 20 4.18436 -0.00003 + 84 Torsion 9 12 5 21 125.67399 -0.00006 + 85 Torsion 11 6 1 15 -1.00684 0.00001 + 86 Torsion 11 6 7 13 -1.93532 0.00000 + 87 Torsion 13 7 2 16 2.87784 0.00002 + 88 Torsion 13 12 5 19 64.54789 -0.00000 + 89 Torsion 13 12 5 20 -174.98481 0.00000 + 90 Torsion 13 12 5 21 -53.49518 -0.00003 + 91 Torsion 15 1 3 17 -0.19029 -0.00003 + 92 Torsion 16 2 4 18 -0.03990 -0.00001 + 93 Torsion 17 3 4 18 0.10824 0.00001 NWChem DFT Module @@ -25249,21 +25258,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1820.0 - Time prior to 1st pass: 1820.0 + Time after variat. SCF: 1722.2 + Time prior to 1st pass: 1722.2 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.958D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -25272,22 +25281,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956687463 -1.43D+03 8.36D-05 5.46D-05 1838.6 - d= 0,ls=0.0,diis 2 -648.4956830561 -1.43D-05 2.66D-05 2.72D-06 1845.0 - d= 0,ls=0.0,diis 3 -648.4956820367 1.02D-06 1.93D-05 1.40D-05 1851.5 - d= 0,ls=0.0,diis 4 -648.4956834195 -1.38D-06 2.37D-06 4.71D-08 1858.3 - d= 0,ls=0.0,diis 5 -648.4956834225 -2.98D-09 1.11D-06 2.35D-08 1864.8 + d= 0,ls=0.0,diis 1 -648.4956688502 -1.43D+03 8.33D-05 5.42D-05 1740.9 + d= 0,ls=0.0,diis 2 -648.4956830561 -1.42D-05 2.65D-05 2.71D-06 1746.7 + d= 0,ls=0.0,diis 3 -648.4956820364 1.02D-06 1.93D-05 1.40D-05 1752.5 + d= 0,ls=0.0,diis 4 -648.4956834185 -1.38D-06 2.37D-06 4.68D-08 1758.2 + d= 0,ls=0.0,diis 5 -648.4956834215 -2.98D-09 1.11D-06 2.33D-08 1764.0 - Total DFT energy = -648.495683422529 - One electron energy = -2428.921554106963 - Coulomb energy = 1087.751115982484 - Exchange-Corr. energy = -86.122039067513 - Nuclear repulsion energy = 778.796793769463 + Total DFT energy = -648.495683421513 + One electron energy = -2428.919781254591 + Coulomb energy = 1087.750224111290 + Exchange-Corr. energy = -86.122036668181 + Nuclear repulsion energy = 778.795910389969 - Numeric. integr. density = 93.999972434427 + Numeric. integr. density = 93.999972428853 - Total iterative time = 44.7s + Total iterative time = 41.8s @@ -25304,37 +25313,37 @@ aspirin MO Center= -1.5D+00, 4.9D-01, -2.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.320599 10 O s 83 0.298877 10 O s - 92 0.209387 11 C s 65 0.198974 8 O s - 114 0.196777 13 O s 69 0.183325 8 O s - 110 0.162897 13 O s + 87 0.320610 10 O s 83 0.298888 10 O s + 92 0.209395 11 C s 65 0.198982 8 O s + 114 0.196756 13 O s 69 0.183332 8 O s + 110 0.162878 13 O s - Vector 15 Occ=2.000000D+00 E=-1.114061D+00 + Vector 15 Occ=2.000000D+00 E=-1.114060D+00 MO Center= -7.0D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.321795 13 O s 110 0.286297 13 O s - 74 0.213977 9 O s 78 0.208307 9 O s - 101 0.204060 12 C s 87 -0.176116 10 O s - 83 -0.163292 10 O s + 114 0.321808 13 O s 110 0.286309 13 O s + 74 0.213984 9 O s 78 0.208314 9 O s + 101 0.204067 12 C s 87 -0.176096 10 O s + 83 -0.163272 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040239D+00 + Vector 16 Occ=2.000000D+00 E=-1.040238D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353562 13 O s 74 -0.350597 9 O s - 78 -0.346952 9 O s 110 0.280102 13 O s - 104 -0.216796 12 C pz 73 0.158755 9 O s + 114 -0.353561 13 O s 74 0.350597 9 O s + 78 0.346953 9 O s 110 -0.280100 13 O s + 104 0.216796 12 C pz 73 -0.158755 9 O s Vector 17 Occ=2.000000D+00 E=-1.030174D+00 MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.377328 8 O s 65 0.351452 8 O s - 87 -0.352126 10 O s 83 -0.297281 10 O s - 94 -0.180321 11 C py 64 -0.161005 8 O s + 87 -0.352125 10 O s 83 -0.297280 10 O s + 94 -0.180322 11 C py 64 -0.161005 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821338D-01 + Vector 18 Occ=2.000000D+00 E=-8.821339D-01 MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -25342,36 +25351,36 @@ aspirin 56 0.172834 7 C s 11 0.169369 2 C s 29 0.167552 4 C s 20 0.166697 3 C s - Vector 19 Occ=2.000000D+00 E=-7.920052D-01 + Vector 19 Occ=2.000000D+00 E=-7.920053D-01 MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.225663 4 C s 47 -0.219731 6 C s - 20 0.168645 3 C s 33 0.160884 4 C s + 29 0.225663 4 C s 47 -0.219732 6 C s + 20 0.168645 3 C s 33 0.160885 4 C s Vector 20 Occ=2.000000D+00 E=-7.862091D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195295 1 C s 11 -0.192318 2 C s - 38 0.179686 5 C s 42 0.161346 5 C s + 38 0.179686 5 C s 42 0.161347 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513670D-01 + Vector 21 Occ=2.000000D+00 E=-7.513671D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.261368 5 C s 42 0.240155 5 C s 20 -0.185424 3 C s 11 0.155002 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837733D-01 + Vector 22 Occ=2.000000D+00 E=-6.837732D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207481 11 C s 29 0.192680 4 C s - 96 0.170882 11 C s 84 0.167491 10 O px - 85 -0.162369 10 O py + 96 0.170883 11 C s 84 0.167492 10 O px + 85 -0.162368 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471430D-01 + Vector 23 Occ=2.000000D+00 E=-6.471432D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -25381,202 +25390,202 @@ aspirin MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218894 7 C px 48 -0.175476 6 C px + 57 0.218894 7 C px 48 -0.175475 6 C px 85 -0.175996 10 O py 11 0.152721 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914488D-01 + Vector 25 Occ=2.000000D+00 E=-5.914489D-01 MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.191931 13 O py 85 -0.190254 10 O py - 58 -0.183124 7 C py 94 0.176445 11 C py - 48 0.150853 6 C px + 112 -0.191931 13 O py 85 0.190253 10 O py + 58 0.183124 7 C py 94 -0.176444 11 C py + 48 -0.150853 6 C px - Vector 26 Occ=2.000000D+00 E=-5.318986D-01 + Vector 26 Occ=2.000000D+00 E=-5.318987D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195513 3 C py 94 0.193678 11 C py - 13 -0.184845 2 C py 85 -0.183479 10 O py - 124 -0.161502 17 H s 6 0.150641 1 C s + 22 -0.195513 3 C py 94 -0.193677 11 C py + 13 0.184845 2 C py 85 0.183478 10 O py + 124 0.161502 17 H s 6 -0.150641 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100555D-01 + Vector 27 Occ=2.000000D+00 E=-5.100554D-01 MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.209861 8 O s 30 0.195450 4 C px - 57 -0.191468 7 C px 111 -0.171454 13 O px + 69 0.209860 8 O s 30 0.195452 4 C px + 57 -0.191470 7 C px 111 -0.171452 13 O px 4 -0.165222 1 C py 12 0.159276 2 C px - Vector 28 Occ=2.000000D+00 E=-4.990863D-01 + Vector 28 Occ=2.000000D+00 E=-4.990862D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.286097 12 C py 41 0.216666 5 C pz - 76 0.209498 9 O py 40 -0.199763 5 C py - 105 0.173320 12 C s 78 -0.169186 9 O s - 101 0.168750 12 C s + 103 0.286096 12 C py 41 0.216666 5 C pz + 76 0.209497 9 O py 40 -0.199762 5 C py + 105 0.173319 12 C s 78 -0.169187 9 O s + 101 0.168749 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863788D-01 + Vector 29 Occ=2.000000D+00 E=-4.863785D-01 MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202447 4 C px 51 0.162503 6 C s - 97 -0.158738 11 C px 85 -0.157045 10 O py - 126 0.156109 18 H s 102 0.154909 12 C px + 30 0.202446 4 C px 51 0.162502 6 C s + 97 -0.158738 11 C px 85 -0.157046 10 O py + 126 0.156109 18 H s 102 0.154907 12 C px 113 0.150660 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.730378D-01 + Vector 30 Occ=2.000000D+00 E=-4.730379D-01 MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.302483 9 O s 77 0.265854 9 O pz - 113 -0.227667 13 O pz 74 0.157691 9 O s + 78 0.302479 9 O s 77 0.265852 9 O pz + 113 -0.227665 13 O pz 74 0.157689 9 O s 104 -0.152095 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.709404D-01 + Vector 31 Occ=2.000000D+00 E=-4.709405D-01 MO Center= -9.5D-01, -7.4D-01, 3.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.251781 8 O s 84 0.251868 10 O px - 87 0.213865 10 O s 67 -0.193480 8 O py - 66 -0.183797 8 O px 57 0.178989 7 C px - 21 0.162022 3 C px 12 -0.158164 2 C px - 3 -0.153945 1 C px 31 -0.152723 4 C py + 69 0.251785 8 O s 84 0.251871 10 O px + 87 0.213868 10 O s 67 -0.193485 8 O py + 66 -0.183795 8 O px 57 0.178988 7 C px + 21 0.162019 3 C px 12 -0.158164 2 C px + 3 -0.153942 1 C px 31 -0.152716 4 C py Vector 32 Occ=2.000000D+00 E=-4.603776D-01 MO Center= -1.7D-01, 9.2D-01, 4.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.216589 5 C px 102 0.192174 12 C px - 75 0.164894 9 O px 86 -0.158725 10 O pz - 69 0.156565 8 O s + 39 0.216598 5 C px 102 0.192180 12 C px + 75 0.164894 9 O px 86 -0.158715 10 O pz + 69 0.156560 8 O s - Vector 33 Occ=2.000000D+00 E=-4.533351D-01 + Vector 33 Occ=2.000000D+00 E=-4.533354D-01 MO Center= -1.2D+00, 9.5D-02, 3.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.272325 11 C pz 68 0.255702 8 O pz - 86 0.253362 10 O pz 90 0.161613 10 O pz - 99 0.155410 11 C pz + 95 0.272333 11 C pz 68 0.255705 8 O pz + 86 0.253369 10 O pz 90 0.161617 10 O pz + 99 0.155413 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501406D-01 + Vector 34 Occ=2.000000D+00 E=-4.501407D-01 MO Center= 5.9D-01, -8.7D-01, -2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229812 1 C py 12 0.227714 2 C px - 122 0.192897 16 H s 13 0.188058 2 C py - 3 0.174384 1 C px 120 -0.170230 15 H s - 49 -0.168097 6 C py + 4 0.229814 1 C py 12 0.227717 2 C px + 122 0.192899 16 H s 13 0.188058 2 C py + 3 0.174387 1 C px 120 -0.170232 15 H s + 49 -0.168096 6 C py Vector 35 Occ=2.000000D+00 E=-4.184622D-01 MO Center= 4.8D-01, 2.7D+00, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.326430 5 C pz 130 0.255871 20 H s - 131 0.208592 20 H s 40 0.201522 5 C py - 132 -0.157978 21 H s + 41 0.326433 5 C pz 130 0.255871 20 H s + 131 0.208592 20 H s 40 0.201524 5 C py + 132 -0.157976 21 H s Vector 36 Occ=2.000000D+00 E=-4.089188D-01 MO Center= 4.6D-01, 4.8D-02, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270354 9 O pz 113 0.197198 13 O pz - 104 -0.193030 12 C pz 22 0.183462 3 C py + 77 0.270354 9 O pz 113 0.197197 13 O pz + 104 -0.193031 12 C pz 22 0.183462 3 C py 81 0.151413 9 O pz Vector 37 Occ=2.000000D+00 E=-4.038839D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281611 8 O px 84 0.279200 10 O px - 53 -0.178469 6 C py 87 0.178262 10 O s - 85 0.176563 10 O py 97 0.175096 11 C px - 70 0.169965 8 O px 93 -0.156887 11 C px - 51 -0.155691 6 C s 88 0.151172 10 O px + 66 0.281612 8 O px 84 0.279201 10 O px + 53 -0.178470 6 C py 87 0.178264 10 O s + 85 0.176565 10 O py 97 0.175098 11 C px + 70 0.169966 8 O px 93 -0.156887 11 C px + 51 -0.155690 6 C s 88 0.151172 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933945D-01 - MO Center= 7.3D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 + Vector 38 Occ=2.000000D+00 E=-3.933946D-01 + MO Center= 7.3D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252261 13 O px 39 -0.232984 5 C px - 21 -0.218603 3 C px 30 0.202731 4 C px - 3 0.184099 1 C px 115 0.154222 13 O px - 75 0.152001 9 O px + 111 0.252261 13 O px 39 -0.232988 5 C px + 21 -0.218601 3 C px 30 0.202727 4 C px + 3 0.184098 1 C px 115 0.154222 13 O px + 75 0.152003 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835841D-01 + Vector 39 Occ=2.000000D+00 E=-3.835842D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.216865 4 C py 4 0.199333 1 C py - 22 -0.195486 3 C py 13 -0.168943 2 C py - 23 0.163335 3 C pz 124 0.163563 17 H s - 14 0.160008 2 C pz 125 0.151484 17 H s + 31 0.216865 4 C py 4 0.199332 1 C py + 22 -0.195485 3 C py 13 -0.168942 2 C py + 23 0.163336 3 C pz 124 0.163562 17 H s + 14 0.160009 2 C pz 125 0.151483 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691415D-01 + Vector 40 Occ=2.000000D+00 E=-3.691417D-01 MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.289996 9 O px 102 0.195476 12 C px - 79 0.183758 9 O px 57 -0.180715 7 C px - 30 -0.171335 4 C px 3 -0.165652 1 C px - 21 0.160067 3 C px 39 -0.152520 5 C px + 79 0.183759 9 O px 57 -0.180717 7 C px + 30 -0.171338 4 C px 3 -0.165655 1 C px + 21 0.160070 3 C px 39 -0.152521 5 C px Vector 41 Occ=2.000000D+00 E=-3.638124D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272753 13 O pz 117 0.187648 13 O pz - 5 -0.185557 1 C pz 32 -0.185400 4 C pz - 112 -0.170282 13 O py 49 -0.158599 6 C py - 77 0.150738 9 O pz + 113 0.272754 13 O pz 117 0.187649 13 O pz + 5 -0.185557 1 C pz 32 -0.185401 4 C pz + 112 -0.170283 13 O py 49 -0.158599 6 C py + 77 0.150739 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.250699D-01 + Vector 42 Occ=2.000000D+00 E=-3.250695D-01 MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.416150 10 O pz 68 -0.366261 8 O pz - 90 0.327186 10 O pz 72 -0.258408 8 O pz - 111 0.208492 13 O px 115 0.152365 13 O px + 86 0.416162 10 O pz 68 -0.366267 8 O pz + 90 0.327195 10 O pz 72 -0.258412 8 O pz + 111 0.208467 13 O px 115 0.152347 13 O px - Vector 43 Occ=2.000000D+00 E=-3.145152D-01 + Vector 43 Occ=2.000000D+00 E=-3.145150D-01 MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.423199 13 O px 75 -0.341775 9 O px - 115 0.313196 13 O px 79 -0.241259 9 O px - 86 -0.210306 10 O pz 90 -0.154722 10 O pz + 111 0.423215 13 O px 75 -0.341781 9 O px + 115 0.313208 13 O px 79 -0.241265 9 O px + 86 -0.210281 10 O pz 90 -0.154703 10 O pz Vector 44 Occ=2.000000D+00 E=-2.884592D-01 MO Center= -1.8D+00, -1.5D-01, 4.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.433585 8 O py 71 0.285858 8 O py - 66 -0.276406 8 O px 76 -0.274401 9 O py + 67 0.433584 8 O py 71 0.285858 8 O py + 66 -0.276408 8 O px 76 -0.274401 9 O py 51 0.252271 6 C s 85 0.201430 10 O py 98 0.198527 11 C py 89 0.193665 10 O py - 80 -0.177017 9 O py 87 -0.173004 10 O s + 80 -0.177017 9 O py 87 -0.173003 10 O s - Vector 45 Occ=2.000000D+00 E=-2.847696D-01 + Vector 45 Occ=2.000000D+00 E=-2.847698D-01 MO Center= -1.8D-01, 9.4D-01, 7.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.478893 9 O py 80 0.311456 9 O py - 67 0.239863 8 O py 42 -0.200702 5 C s - 114 0.179934 13 O s 71 0.162805 8 O py - 107 0.151700 12 C py 66 -0.150367 8 O px + 76 0.478895 9 O py 80 0.311457 9 O py + 67 0.239862 8 O py 42 -0.200703 5 C s + 114 0.179936 13 O s 71 0.162804 8 O py + 107 0.151701 12 C py 66 -0.150369 8 O px - Vector 46 Occ=2.000000D+00 E=-2.730602D-01 + Vector 46 Occ=2.000000D+00 E=-2.730604D-01 MO Center= 3.7D-01, -1.4D+00, -8.5D-04, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316063 6 C pz 32 -0.286961 4 C pz - 14 -0.233272 2 C pz 54 0.228904 6 C pz - 5 0.226884 1 C pz 68 -0.219772 8 O pz - 36 -0.203915 4 C pz 18 -0.162645 2 C pz - 72 -0.160460 8 O pz + 50 0.316064 6 C pz 32 -0.286962 4 C pz + 14 -0.233274 2 C pz 54 0.228905 6 C pz + 5 0.226885 1 C pz 68 -0.219772 8 O pz + 36 -0.203916 4 C pz 18 -0.162646 2 C pz + 72 -0.160461 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.603715D-01 + Vector 47 Occ=2.000000D+00 E=-2.603718D-01 MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -25586,279 +25595,279 @@ aspirin 5 0.195425 1 C pz 63 -0.173995 7 C pz 18 -0.169426 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.424597D-02 - MO Center= -4.0D-01, -1.0D+00, 4.0D-04, r^2= 5.1D+00 + Vector 48 Occ=0.000000D+00 E=-6.424596D-02 + MO Center= -4.0D-01, -1.0D+00, 3.9D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.324848 11 C pz 36 0.317961 4 C pz 32 0.274295 4 C pz 54 0.275155 6 C pz - 68 -0.269782 8 O pz 72 -0.259113 8 O pz - 9 -0.251842 1 C pz 99 0.245397 11 C pz + 68 -0.269782 8 O pz 72 -0.259112 8 O pz + 9 -0.251843 1 C pz 99 0.245397 11 C pz 59 -0.232275 7 C pz 63 -0.231271 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.014278D-02 + Vector 49 Occ=0.000000D+00 E=-2.014285D-02 MO Center= 7.7D-01, -5.8D-01, 8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378855 2 C pz 9 0.367449 1 C pz - 27 -0.329861 3 C pz 63 -0.296005 7 C pz - 102 0.297264 12 C px 14 0.285767 2 C pz - 5 0.279022 1 C pz 59 -0.278619 7 C pz - 106 0.262500 12 C px 23 -0.247798 3 C pz + 18 0.378853 2 C pz 9 0.367446 1 C pz + 27 -0.329860 3 C pz 63 -0.296004 7 C pz + 102 0.297267 12 C px 14 0.285765 2 C pz + 5 0.279020 1 C pz 59 -0.278619 7 C pz + 106 0.262503 12 C px 23 -0.247797 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.880829D-03 + Vector 50 Occ=0.000000D+00 E=-4.881760D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.470892 12 C px 106 0.396842 12 C px + 102 0.470893 12 C px 106 0.396842 12 C px 79 -0.333643 9 O px 75 -0.329440 9 O px - 129 0.326691 19 H s 133 -0.267740 21 H s - 27 0.241201 3 C pz 63 0.239915 7 C pz - 15 0.215149 2 C s 9 -0.213140 1 C pz + 129 0.326685 19 H s 133 -0.267740 21 H s + 27 0.241201 3 C pz 63 0.239916 7 C pz + 15 0.215147 2 C s 9 -0.213143 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.916807D-02 + Vector 51 Occ=0.000000D+00 E= 3.916801D-02 MO Center= -2.7D-01, -1.2D+00, -4.0D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446512 4 C pz 95 -0.433235 11 C pz - 99 -0.418269 11 C pz 54 0.328209 6 C pz + 36 0.446512 4 C pz 95 -0.433234 11 C pz + 99 -0.418268 11 C pz 54 0.328209 6 C pz 27 -0.325991 3 C pz 18 -0.310052 2 C pz - 32 0.287969 4 C pz 72 0.269171 8 O pz - 50 0.259147 6 C pz 68 0.248105 8 O pz + 32 0.287969 4 C pz 72 0.269170 8 O pz + 50 0.259147 6 C pz 68 0.248104 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.938976D-02 + Vector 52 Occ=0.000000D+00 E= 5.938994D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.323581 14 H s 87 -0.823395 10 O s - 96 0.506606 11 C s 52 0.441067 6 C px - 88 0.438449 10 O px 42 -0.374829 5 C s - 60 -0.369461 7 C s 129 0.367020 19 H s - 84 0.273427 10 O px 51 -0.271782 6 C s + 96 0.506607 11 C s 52 0.441066 6 C px + 88 0.438449 10 O px 42 -0.374824 5 C s + 60 -0.369462 7 C s 129 0.367018 19 H s + 84 0.273427 10 O px 51 -0.271784 6 C s - Vector 53 Occ=0.000000D+00 E= 8.472079D-02 + Vector 53 Occ=0.000000D+00 E= 8.472057D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965363 18 H s 123 0.822392 16 H s - 33 -0.803379 4 C s 125 0.734822 17 H s - 24 -0.664359 3 C s 42 0.561651 5 C s - 121 0.498421 15 H s 15 -0.474523 2 C s - 114 0.462457 13 O s 6 -0.438207 1 C s + 127 0.965357 18 H s 123 0.822390 16 H s + 33 -0.803374 4 C s 125 0.734816 17 H s + 24 -0.664356 3 C s 42 0.561655 5 C s + 121 0.498419 15 H s 15 -0.474522 2 C s + 114 0.462463 13 O s 6 -0.438207 1 C s - Vector 54 Occ=0.000000D+00 E= 1.110749D-01 + Vector 54 Occ=0.000000D+00 E= 1.110745D-01 MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.117122 5 C s 133 -1.100186 21 H s - 131 -0.984255 20 H s 129 -0.844108 19 H s - 105 -0.635808 12 C s 114 0.455100 13 O s - 125 -0.413938 17 H s 123 -0.397842 16 H s - 119 0.361352 14 H s 127 -0.330469 18 H s + 42 2.117115 5 C s 133 -1.100183 21 H s + 131 -0.984247 20 H s 129 -0.844105 19 H s + 105 -0.635822 12 C s 114 0.455104 13 O s + 125 -0.413942 17 H s 123 -0.397851 16 H s + 119 0.361349 14 H s 127 -0.330474 18 H s - Vector 55 Occ=0.000000D+00 E= 1.282983D-01 + Vector 55 Occ=0.000000D+00 E= 1.282980D-01 MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024051 17 H s 133 -0.844598 21 H s - 129 -0.718587 19 H s 45 -0.712361 5 C pz - 24 -0.706724 3 C s 114 -0.582778 13 O s - 131 0.553257 20 H s 42 0.503757 5 C s - 26 0.492380 3 C py 127 0.464255 18 H s + 125 1.024046 17 H s 133 -0.844600 21 H s + 129 -0.718595 19 H s 45 -0.712360 5 C pz + 24 -0.706719 3 C s 114 -0.582777 13 O s + 131 0.553244 20 H s 42 0.503774 5 C s + 26 0.492378 3 C py 127 0.464265 18 H s - Vector 56 Occ=0.000000D+00 E= 1.407971D-01 + Vector 56 Occ=0.000000D+00 E= 1.407969D-01 MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.258490 16 H s 24 0.999992 3 C s - 121 -0.942624 15 H s 15 -0.923810 2 C s - 125 -0.838773 17 H s 33 -0.643645 4 C s - 127 0.622617 18 H s 7 -0.587902 1 C px - 6 0.575994 1 C s 129 -0.485943 19 H s + 123 1.258493 16 H s 24 0.999996 3 C s + 121 -0.942622 15 H s 15 -0.923809 2 C s + 125 -0.838780 17 H s 33 -0.643640 4 C s + 127 0.622609 18 H s 7 -0.587901 1 C px + 6 0.575992 1 C s 129 -0.485945 19 H s - Vector 57 Occ=0.000000D+00 E= 1.509380D-01 + Vector 57 Occ=0.000000D+00 E= 1.509379D-01 MO Center= 4.5D-01, -8.2D-01, -1.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.732195 12 C s 131 -0.590843 20 H s - 33 0.538610 4 C s 127 -0.522007 18 H s - 54 0.515468 6 C pz 9 -0.476700 1 C pz - 44 0.462676 5 C py 121 0.441243 15 H s - 6 -0.426198 1 C s 27 0.417281 3 C pz + 105 0.732203 12 C s 131 -0.590881 20 H s + 33 0.538610 4 C s 127 -0.522003 18 H s + 54 0.515465 6 C pz 9 -0.476697 1 C pz + 44 0.462693 5 C py 121 0.441242 15 H s + 6 -0.426194 1 C s 27 0.417277 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.587124D-01 + Vector 58 Occ=0.000000D+00 E= 1.587123D-01 MO Center= 6.6D-01, 1.5D+00, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.320670 20 H s 133 -0.896603 21 H s - 6 -0.723862 1 C s 127 -0.689881 18 H s - 121 0.664699 15 H s 96 0.626537 11 C s - 44 -0.615046 5 C py 45 -0.608400 5 C pz - 15 -0.572205 2 C s 43 0.573203 5 C px + 131 1.320677 20 H s 133 -0.896586 21 H s + 6 -0.723862 1 C s 127 -0.689879 18 H s + 121 0.664702 15 H s 96 0.626538 11 C s + 44 -0.615053 5 C py 45 -0.608410 5 C pz + 15 -0.572203 2 C s 43 0.573177 5 C px - Vector 59 Occ=0.000000D+00 E= 1.673567D-01 + Vector 59 Occ=0.000000D+00 E= 1.673565D-01 MO Center= 1.7D+00, -3.9D-02, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.414682 18 H s 123 -1.111896 16 H s - 129 1.032129 19 H s 16 0.940295 2 C px - 34 -0.925311 4 C px 33 -0.852625 4 C s - 6 0.815014 1 C s 43 0.813159 5 C px - 133 -0.716078 21 H s 125 -0.684555 17 H s + 127 1.414676 18 H s 123 -1.111878 16 H s + 129 1.032147 19 H s 16 0.940285 2 C px + 34 -0.925305 4 C px 33 -0.852627 4 C s + 6 0.815012 1 C s 43 0.813174 5 C px + 133 -0.716093 21 H s 125 -0.684546 17 H s - Vector 60 Occ=0.000000D+00 E= 1.726418D-01 + Vector 60 Occ=0.000000D+00 E= 1.726417D-01 MO Center= 7.6D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.153061 19 H s 133 -0.959200 21 H s - 43 0.899361 5 C px 123 0.894680 16 H s - 16 -0.682912 2 C px 131 -0.670934 20 H s - 127 -0.664840 18 H s 105 0.618565 12 C s - 125 0.598741 17 H s 44 0.591348 5 C py + 129 1.153041 19 H s 133 -0.959210 21 H s + 43 0.899363 5 C px 123 0.894701 16 H s + 16 -0.682919 2 C px 131 -0.670922 20 H s + 127 -0.664857 18 H s 105 0.618574 12 C s + 125 0.598726 17 H s 44 0.591339 5 C py - Vector 61 Occ=0.000000D+00 E= 1.835627D-01 + Vector 61 Occ=0.000000D+00 E= 1.835626D-01 MO Center= 1.6D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.418936 15 H s 125 -1.140608 17 H s - 15 -1.059744 2 C s 105 0.990726 12 C s - 60 0.977936 7 C s 24 0.915705 3 C s - 26 -0.783486 3 C py 8 0.779206 1 C py - 7 0.692928 1 C px 35 0.676230 4 C py + 121 1.418948 15 H s 125 -1.140623 17 H s + 15 -1.059729 2 C s 105 0.990710 12 C s + 60 0.977937 7 C s 24 0.915703 3 C s + 26 -0.783499 3 C py 8 0.779211 1 C py + 7 0.692938 1 C px 35 0.676229 4 C py Vector 62 Occ=0.000000D+00 E= 2.144428D-01 - MO Center= -9.2D-01, -2.0D-02, -2.2D-02, r^2= 6.8D+00 + MO Center= -9.2D-01, -2.0D-02, -2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.982269 11 C s 6 1.214414 1 C s - 105 1.125680 12 C s 52 0.878275 6 C px - 121 -0.796431 15 H s 33 -0.776075 4 C s - 51 -0.583955 6 C s 89 0.569838 10 O py - 87 -0.538316 10 O s 60 -0.503274 7 C s + 96 1.982257 11 C s 6 1.214411 1 C s + 105 1.125702 12 C s 52 0.878271 6 C px + 121 -0.796430 15 H s 33 -0.776071 4 C s + 51 -0.583957 6 C s 89 0.569830 10 O py + 87 -0.538312 10 O s 60 -0.503287 7 C s - Vector 63 Occ=0.000000D+00 E= 2.281895D-01 + Vector 63 Occ=0.000000D+00 E= 2.281893D-01 MO Center= 2.2D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.947985 12 C s 42 -1.287682 5 C s - 96 -1.044431 11 C s 44 0.993723 5 C py - 24 -0.841325 3 C s 45 -0.706950 5 C pz - 107 0.698379 12 C py 60 -0.641044 7 C s - 51 0.610947 6 C s 15 0.535808 2 C s + 105 1.947963 12 C s 42 -1.287665 5 C s + 96 -1.044467 11 C s 44 0.993708 5 C py + 24 -0.841322 3 C s 45 -0.706949 5 C pz + 107 0.698371 12 C py 60 -0.641042 7 C s + 51 0.610953 6 C s 15 0.535808 2 C s - Vector 64 Occ=0.000000D+00 E= 2.410914D-01 + Vector 64 Occ=0.000000D+00 E= 2.410913D-01 MO Center= 1.4D-01, -7.0D-01, -7.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.148974 7 C s 33 -1.040287 4 C s - 16 0.983863 2 C px 51 -0.986354 6 C s - 26 0.939634 3 C py 125 0.829017 17 H s - 62 -0.731939 7 C py 17 -0.680829 2 C py - 98 -0.647761 11 C py 42 -0.600196 5 C s + 60 2.148973 7 C s 33 -1.040289 4 C s + 16 0.983861 2 C px 51 -0.986353 6 C s + 26 0.939630 3 C py 125 0.829013 17 H s + 62 -0.731933 7 C py 17 -0.680832 2 C py + 98 -0.647760 11 C py 42 -0.600225 5 C s - Vector 65 Occ=0.000000D+00 E= 2.690598D-01 + Vector 65 Occ=0.000000D+00 E= 2.690591D-01 MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.560237 12 C py 42 -1.435428 5 C s - 44 1.011541 5 C py 6 0.740834 1 C s - 53 0.735753 6 C py 78 0.716422 9 O s - 8 0.680226 1 C py 24 0.654328 3 C s - 45 -0.622606 5 C pz 108 -0.602726 12 C pz + 107 -1.560245 12 C py 42 1.435441 5 C s + 44 -1.011553 5 C py 6 -0.740800 1 C s + 53 -0.735740 6 C py 78 -0.716432 9 O s + 8 -0.680211 1 C py 24 -0.654302 3 C s + 45 0.622609 5 C pz 108 0.602742 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.807082D-01 + Vector 66 Occ=0.000000D+00 E= 2.807081D-01 MO Center= 1.1D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.987953 4 C s 6 -1.484330 1 C s - 25 -1.414017 3 C px 96 1.123352 11 C s - 17 1.009771 2 C py 34 -0.982086 4 C px - 69 -0.897492 8 O s 97 -0.869610 11 C px - 51 0.784242 6 C s 7 -0.617738 1 C px + 33 1.987973 4 C s 6 -1.484350 1 C s + 25 -1.414024 3 C px 96 1.123372 11 C s + 17 1.009782 2 C py 34 -0.982108 4 C px + 69 -0.897502 8 O s 97 -0.869612 11 C px + 51 0.784267 6 C s 7 -0.617739 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122796D-01 + Vector 67 Occ=0.000000D+00 E= 3.122791D-01 MO Center= 5.1D-01, -2.3D-01, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.227772 3 C s 108 1.567660 12 C pz - 78 -1.370896 9 O s 7 -1.204456 1 C px - 53 1.169366 6 C py 8 1.146145 1 C py - 26 0.976561 3 C py 34 0.916243 4 C px - 60 -0.872689 7 C s 35 0.784475 4 C py + 24 2.227743 3 C s 108 1.567684 12 C pz + 78 -1.370908 9 O s 7 -1.204438 1 C px + 53 1.169357 6 C py 8 1.146148 1 C py + 26 0.976547 3 C py 34 0.916235 4 C px + 60 -0.872664 7 C s 35 0.784448 4 C py - Vector 68 Occ=0.000000D+00 E= 3.153880D-01 + Vector 68 Occ=0.000000D+00 E= 3.153881D-01 MO Center= 8.2D-01, -1.2D+00, -3.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.528634 2 C s 35 -1.599182 4 C py - 24 -1.313603 3 C s 6 1.184548 1 C s - 97 -1.060580 11 C px 61 -0.981287 7 C px - 16 -0.971244 2 C px 7 0.922750 1 C px - 52 -0.925422 6 C px 51 -0.856999 6 C s + 15 2.528646 2 C s 35 -1.599199 4 C py + 24 -1.313649 3 C s 6 1.184539 1 C s + 97 -1.060574 11 C px 61 -0.981302 7 C px + 16 -0.971237 2 C px 7 0.922771 1 C px + 52 -0.925437 6 C px 51 -0.856997 6 C s - Vector 69 Occ=0.000000D+00 E= 3.375971D-01 + Vector 69 Occ=0.000000D+00 E= 3.375969D-01 MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.201903 7 C s 108 1.866107 12 C pz - 51 1.612665 6 C s 8 -1.544617 1 C py - 53 -1.493197 6 C py 78 -1.264260 9 O s - 6 -1.119260 1 C s 24 -0.975477 3 C s - 17 -0.923847 2 C py 116 0.891237 13 O py + 60 2.201903 7 C s 108 1.866100 12 C pz + 51 1.612628 6 C s 8 -1.544622 1 C py + 53 -1.493220 6 C py 78 -1.264247 9 O s + 6 -1.119259 1 C s 24 -0.975499 3 C s + 17 -0.923826 2 C py 116 0.891240 13 O py Vector 70 Occ=0.000000D+00 E= 3.595759D-01 MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.905151 6 C s 97 -2.026693 11 C px - 33 -1.672836 4 C s 52 -1.485507 6 C px - 17 -1.443953 2 C py 96 -1.416733 11 C s - 61 1.125969 7 C px 53 0.899827 6 C py - 35 -0.683717 4 C py 69 -0.626815 8 O s + 51 2.905170 6 C s 97 -2.026686 11 C px + 33 -1.672847 4 C s 52 -1.485508 6 C px + 17 -1.443961 2 C py 96 -1.416731 11 C s + 61 1.125974 7 C px 53 0.899800 6 C py + 35 -0.683716 4 C py 69 -0.626804 8 O s - Vector 71 Occ=0.000000D+00 E= 3.946222D-01 + Vector 71 Occ=0.000000D+00 E= 3.946219D-01 MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.267492 1 C s 60 -2.178698 7 C s - 25 1.972104 3 C px 51 1.960006 6 C s - 98 -1.342923 11 C py 35 1.299555 4 C py - 69 -1.291206 8 O s 52 1.279168 6 C px - 61 1.178903 7 C px 15 -1.085470 2 C s + 6 2.267496 1 C s 60 -2.178702 7 C s + 25 1.972105 3 C px 51 1.960008 6 C s + 98 -1.342934 11 C py 35 1.299546 4 C py + 69 -1.291209 8 O s 52 1.279163 6 C px + 61 1.178906 7 C px 15 -1.085462 2 C s Vector 72 Occ=0.000000D+00 E= 4.924751D-01 MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.450603 1 C s 53 2.345428 6 C py - 15 -2.293956 2 C s 24 -2.026061 3 C s - 33 2.008980 4 C s 8 1.762736 1 C py - 16 1.705190 2 C px 34 -1.686322 4 C px - 62 -1.672802 7 C py 26 -1.501809 3 C py + 6 2.450606 1 C s 53 2.345435 6 C py + 15 -2.293959 2 C s 24 -2.026065 3 C s + 33 2.008980 4 C s 8 1.762746 1 C py + 16 1.705194 2 C px 34 -1.686328 4 C px + 62 -1.672794 7 C py 26 -1.501813 3 C py - Vector 73 Occ=0.000000D+00 E= 4.987016D-01 + Vector 73 Occ=0.000000D+00 E= 4.987008D-01 MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.141303 6 C py 6 1.999474 1 C s - 15 -1.835351 2 C s 8 1.671221 1 C py - 24 -1.664154 3 C s 61 1.646786 7 C px - 34 -1.629075 4 C px 33 1.554777 4 C s - 16 1.477435 2 C px 26 -1.306884 3 C py + 53 2.141262 6 C py 6 1.999362 1 C s + 15 -1.835244 2 C s 8 1.671188 1 C py + 24 -1.664059 3 C s 61 1.646818 7 C px + 34 -1.629015 4 C px 33 1.554669 4 C s + 16 1.477380 2 C px 26 -1.306814 3 C py - Vector 74 Occ=0.000000D+00 E= 5.116070D-01 + Vector 74 Occ=0.000000D+00 E= 5.116054D-01 MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.530147 6 C px 6 -1.324589 1 C s - 33 -1.310881 4 C s 15 1.210238 2 C s - 60 -1.197040 7 C s 7 -1.179921 1 C px - 24 1.173501 3 C s 35 -1.123355 4 C py - 62 1.091440 7 C py 61 0.912247 7 C px + 52 1.530084 6 C px 6 -1.324718 1 C s + 33 -1.310966 4 C s 15 1.210360 2 C s + 60 -1.197047 7 C s 7 -1.179883 1 C px + 24 1.173593 3 C s 35 -1.123269 4 C py + 62 1.091476 7 C py 61 0.912063 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266338304 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -25871,13 +25880,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02814913 y = -0.01404476 z = 0.09094364 + x = -0.02814986 y = -0.01404620 z = 0.09094244 moments of inertia (a.u.) ------------------ - 2476.354649870716 88.614917007220 74.173050653530 - 88.614917007220 1587.348460724548 -40.835465520067 - 74.173050653530 -40.835465520067 3657.493477643183 + 2476.360184251741 88.603231608524 74.166426761126 + 88.603231608524 1587.356448906706 -40.836364601391 + 74.166426761126 -40.836364601391 3657.503086192546 Multipole analysis of the density --------------------------------- @@ -25886,16 +25895,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.683317 -0.269191 -0.269191 1.221699 - 1 0 1 0 0.240583 -0.531987 -0.531987 1.304557 - 1 0 0 1 -0.809955 -3.751887 -3.751887 6.693820 + 1 1 0 0 0.683312 -0.269164 -0.269164 1.221640 + 1 0 1 0 0.240579 -0.531927 -0.531927 1.304434 + 1 0 0 1 -0.809959 -3.751839 -3.751839 6.693719 - 2 2 0 0 -51.863766 -398.625777 -398.625777 745.387788 - 2 1 1 0 -6.353378 26.124609 26.124609 -58.602597 - 2 1 0 1 0.642431 21.131655 21.131655 -41.620879 - 2 0 2 0 -44.625062 -659.214040 -659.214040 1273.803017 - 2 0 1 1 -2.735236 -5.615478 -5.615478 8.495720 - 2 0 0 2 -60.445114 -83.762034 -83.762034 107.078954 + 2 2 0 0 -51.863710 -398.627333 -398.627333 745.390956 + 2 1 1 0 -6.353396 26.121516 26.121516 -58.596427 + 2 1 0 1 0.642360 21.129916 21.129916 -41.617472 + 2 0 2 0 -44.625105 -659.214985 -659.214985 1273.804864 + 2 0 1 1 -2.735267 -5.615695 -5.615695 8.496124 + 2 0 0 2 -60.445158 -83.762535 -83.762535 107.079912 Parallel integral file used 508 records with 0 large values @@ -25916,27 +25925,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32643748 -2.30828510 0.20970546 - 2 C 6.0000 1.99154729 -0.87828718 -0.37377879 - 3 C 6.0000 0.89660538 -2.97156367 0.15530291 - 4 C 6.0000 2.06161393 -2.25334146 -0.14322975 - 5 C 6.0000 0.44382145 3.47784051 -0.27701894 - 6 C 6.0000 -0.42390169 -0.92265748 -0.03196916 - 7 C 6.0000 0.76310800 -0.21783149 -0.31639456 - 8 O 8.0000 -2.79570249 -0.99871317 0.35632659 - 9 O 8.0000 0.38217170 1.84555159 1.54248408 - 10 O 8.0000 -1.89739773 0.97146540 -0.33574949 - 11 C 6.0000 -1.78821122 -0.35542336 0.02847157 - 12 C 6.0000 0.51599147 2.12390621 0.35710429 - 13 O 8.0000 0.78810016 1.15660017 -0.62675150 - 14 H 1.0000 -2.83681370 1.24355276 -0.24890229 - 15 H 1.0000 -1.24204507 -2.84199189 0.43482258 - 16 H 1.0000 2.87724962 -0.29760367 -0.60116422 - 17 H 1.0000 0.94303080 -4.03861893 0.34182858 - 18 H 1.0000 3.02026120 -2.75884149 -0.19160754 - 19 H 1.0000 -0.40888591 3.50512209 -0.96280108 - 20 H 1.0000 0.32569811 4.23879589 0.49439304 - 21 H 1.0000 1.34580425 3.67455315 -0.86398757 + 1 C 6.0000 -0.32643912 -2.30828735 0.20970562 + 2 C 6.0000 1.99154116 -0.87828299 -0.37377911 + 3 C 6.0000 0.89660588 -2.97156198 0.15530580 + 4 C 6.0000 2.06161211 -2.25333647 -0.14322702 + 5 C 6.0000 0.44383125 3.47784505 -0.27701658 + 6 C 6.0000 -0.42390765 -0.92266056 -0.03197191 + 7 C 6.0000 0.76309986 -0.21783089 -0.31639661 + 8 O 8.0000 -2.79570724 -0.99872557 0.35632383 + 9 O 8.0000 0.38220544 1.84555971 1.54249185 + 10 O 8.0000 -1.89741265 0.97145407 -0.33576028 + 11 C 6.0000 -1.78821954 -0.35543186 0.02846602 + 12 C 6.0000 0.51600461 2.12391078 0.35710715 + 13 O 8.0000 0.78808778 1.15660167 -0.62675359 + 14 H 1.0000 -2.83683044 1.24353439 -0.24891462 + 15 H 1.0000 -1.24204501 -2.84199747 0.43482261 + 16 H 1.0000 2.87724226 -0.29759796 -0.60116487 + 17 H 1.0000 0.94303471 -4.03861658 0.34183380 + 18 H 1.0000 3.02026110 -2.75883322 -0.19160275 + 19 H 1.0000 -0.40888617 3.50513105 -0.96278573 + 20 H 1.0000 0.32572253 4.23880087 0.49439743 + 21 H 1.0000 1.34580724 3.67455418 -0.86399681 Atomic Mass ----------- @@ -25946,13 +25955,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.7967937695 + Effective nuclear repulsion energy (a.u.) 778.7959103900 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2216989974 1.3045566682 6.6938199898 + 1.2216400793 1.3044339159 6.6937189629 NWChem DFT Module @@ -25965,7 +25974,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495683422529 + Total DFT energy = -648.495683421513 @@ -25986,39 +25995,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.616877 -4.362026 0.396286 -0.000028 -0.000040 0.000121 - 2 C 3.763479 -1.659722 -0.706339 -0.000093 0.000003 -0.000021 - 3 C 1.694338 -5.615441 0.293480 -0.000031 0.000012 -0.000073 - 4 C 3.895885 -4.258198 -0.270665 0.000041 0.000033 -0.000001 - 5 C 0.838701 6.572166 -0.523490 -0.000019 -0.000022 0.000032 - 6 C -0.801058 -1.743570 -0.060413 0.000024 0.000108 -0.000012 - 7 C 1.442065 -0.411642 -0.597899 0.000032 -0.000008 0.000055 - 8 O -5.283112 -1.887294 0.673360 -0.000014 0.000000 0.000044 - 9 O 0.722200 3.487587 2.914872 0.000091 0.000004 -0.000010 - 10 O -3.585562 1.835803 -0.634475 -0.000022 -0.000051 -0.000062 - 11 C -3.379229 -0.671653 0.053803 0.000067 0.000009 -0.000036 - 12 C 0.975082 4.013601 0.674829 -0.000102 0.000047 -0.000078 - 13 O 1.489293 2.185657 -1.184389 -0.000029 -0.000056 0.000034 - 14 H -5.360801 2.349974 -0.470357 0.000012 0.000008 0.000023 - 15 H -2.347125 -5.370586 0.821696 -0.000010 0.000001 -0.000050 - 16 H 5.437213 -0.562389 -1.136036 0.000001 0.000020 0.000028 - 17 H 1.782070 -7.631883 0.645962 0.000021 -0.000034 0.000016 - 18 H 5.707466 -5.213454 -0.362086 0.000015 -0.000031 -0.000032 - 19 H -0.772682 6.623720 -1.819430 0.000044 -0.000028 -0.000022 - 20 H 0.615480 8.010163 0.934267 -0.000025 0.000009 -0.000017 - 21 H 2.543201 6.943899 -1.632700 0.000026 0.000014 0.000059 + 1 C -0.616880 -4.362031 0.396286 -0.000028 -0.000040 0.000121 + 2 C 3.763467 -1.659714 -0.706340 -0.000093 0.000003 -0.000022 + 3 C 1.694339 -5.615438 0.293485 -0.000031 0.000012 -0.000073 + 4 C 3.895882 -4.258188 -0.270660 0.000041 0.000033 -0.000000 + 5 C 0.838719 6.572174 -0.523485 -0.000019 -0.000022 0.000031 + 6 C -0.801069 -1.743576 -0.060418 0.000024 0.000108 -0.000012 + 7 C 1.442050 -0.411641 -0.597903 0.000031 -0.000008 0.000055 + 8 O -5.283121 -1.887318 0.673354 -0.000014 0.000001 0.000044 + 9 O 0.722264 3.487602 2.914887 0.000091 0.000004 -0.000008 + 10 O -3.585590 1.835782 -0.634495 -0.000023 -0.000051 -0.000062 + 11 C -3.379245 -0.671669 0.053793 0.000067 0.000009 -0.000036 + 12 C 0.975107 4.013609 0.674835 -0.000102 0.000048 -0.000080 + 13 O 1.489270 2.185660 -1.184393 -0.000029 -0.000056 0.000034 + 14 H -5.360832 2.349939 -0.470380 0.000012 0.000008 0.000023 + 15 H -2.347125 -5.370596 0.821696 -0.000010 0.000001 -0.000050 + 16 H 5.437199 -0.562379 -1.136037 0.000001 0.000020 0.000028 + 17 H 1.782077 -7.631879 0.645972 0.000021 -0.000034 0.000016 + 18 H 5.707466 -5.213439 -0.362077 0.000015 -0.000031 -0.000032 + 19 H -0.772683 6.623737 -1.819401 0.000044 -0.000028 -0.000021 + 20 H 0.615526 8.010172 0.934276 -0.000025 0.000009 -0.000017 + 21 H 2.543207 6.943901 -1.632717 0.000026 0.000014 0.000060 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.57 | + | CPU | 0.07 | 15.90 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 15.90 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -648.49568342 -1.8D-06 0.00005 0.00002 0.00255 0.00677 1921.4 +@ 17 -648.49568342 -1.8D-06 0.00005 0.00002 0.00254 0.00678 1906.3 ok ok @@ -26047,82 +26056,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47877 -0.00005 16 Stretch 7 13 1.40926 -0.00003 17 Stretch 8 11 1.23950 0.00002 - 18 Stretch 9 12 1.22495 -0.00002 + 18 Stretch 9 12 1.22496 -0.00002 19 Stretch 10 11 1.38029 -0.00003 20 Stretch 10 14 0.98187 -0.00001 21 Stretch 12 13 1.40631 -0.00001 - 22 Bend 1 3 4 119.64437 -0.00002 + 22 Bend 1 3 4 119.64436 -0.00002 23 Bend 1 3 17 119.98054 0.00002 - 24 Bend 1 6 7 117.89253 0.00001 - 25 Bend 1 6 11 115.70570 -0.00001 - 26 Bend 2 4 3 119.89980 -0.00001 - 27 Bend 2 4 18 119.73319 0.00001 - 28 Bend 2 7 6 120.85186 0.00002 - 29 Bend 2 7 13 115.89891 -0.00001 - 30 Bend 3 1 6 121.47846 -0.00003 - 31 Bend 3 1 15 121.04897 0.00002 - 32 Bend 3 4 18 120.36630 -0.00000 - 33 Bend 4 2 7 120.22625 0.00003 - 34 Bend 4 2 16 121.44327 -0.00001 + 24 Bend 1 6 7 117.89255 0.00001 + 25 Bend 1 6 11 115.70566 -0.00001 + 26 Bend 2 4 3 119.89981 -0.00001 + 27 Bend 2 4 18 119.73318 0.00001 + 28 Bend 2 7 6 120.85184 0.00002 + 29 Bend 2 7 13 115.89894 -0.00001 + 30 Bend 3 1 6 121.47847 -0.00003 + 31 Bend 3 1 15 121.04893 0.00002 + 32 Bend 3 4 18 120.36631 -0.00000 + 33 Bend 4 2 7 120.22626 0.00003 + 34 Bend 4 2 16 121.44322 -0.00001 35 Bend 4 3 17 120.37500 0.00000 - 36 Bend 5 12 9 127.60679 -0.00000 - 37 Bend 5 12 13 109.57983 0.00002 - 38 Bend 6 1 15 117.47170 0.00001 + 36 Bend 5 12 9 127.60671 -0.00000 + 37 Bend 5 12 13 109.57980 0.00001 + 38 Bend 6 1 15 117.47174 0.00001 39 Bend 6 7 13 123.16651 -0.00001 - 40 Bend 6 11 8 124.16954 0.00000 - 41 Bend 6 11 10 115.52728 -0.00000 - 42 Bend 7 2 16 118.33043 -0.00002 - 43 Bend 7 6 11 126.39896 -0.00001 - 44 Bend 7 13 12 120.88613 0.00003 - 45 Bend 8 11 10 120.29227 -0.00000 - 46 Bend 9 12 13 122.80880 -0.00001 - 47 Bend 11 10 14 108.58626 0.00000 - 48 Bend 12 5 19 108.99747 -0.00001 - 49 Bend 12 5 20 109.68737 0.00002 - 50 Bend 12 5 21 110.49956 -0.00001 - 51 Bend 19 5 20 109.97289 0.00000 - 52 Bend 19 5 21 107.55721 0.00001 - 53 Bend 20 5 21 110.09278 -0.00001 - 54 Torsion 1 3 4 2 0.49230 -0.00000 + 40 Bend 6 11 8 124.16947 0.00000 + 41 Bend 6 11 10 115.52733 -0.00000 + 42 Bend 7 2 16 118.33048 -0.00002 + 43 Bend 7 6 11 126.39899 -0.00000 + 44 Bend 7 13 12 120.88627 0.00003 + 45 Bend 8 11 10 120.29229 -0.00000 + 46 Bend 9 12 13 122.80890 -0.00001 + 47 Bend 11 10 14 108.58612 0.00000 + 48 Bend 12 5 19 108.99753 -0.00001 + 49 Bend 12 5 20 109.68730 0.00002 + 50 Bend 12 5 21 110.49957 -0.00001 + 51 Bend 19 5 20 109.97285 0.00000 + 52 Bend 19 5 21 107.55732 0.00001 + 53 Bend 20 5 21 110.09271 -0.00001 + 54 Torsion 1 3 4 2 0.49229 -0.00000 55 Torsion 1 3 4 18 -179.81482 0.00000 - 56 Torsion 1 6 7 2 0.84965 0.00001 - 57 Torsion 1 6 7 13 177.40517 -0.00001 - 58 Torsion 1 6 11 8 4.86165 0.00003 - 59 Torsion 1 6 11 10 -173.93582 0.00003 + 56 Torsion 1 6 7 2 0.84974 0.00001 + 57 Torsion 1 6 7 13 177.40531 -0.00001 + 58 Torsion 1 6 11 8 4.86181 0.00003 + 59 Torsion 1 6 11 10 -173.93567 0.00003 60 Torsion 2 4 3 17 -179.61556 0.00000 - 61 Torsion 2 7 6 11 -178.51228 0.00001 - 62 Torsion 2 7 13 12 -112.88867 -0.00003 - 63 Torsion 3 1 6 7 -0.77466 -0.00002 - 64 Torsion 3 1 6 11 178.65534 -0.00002 - 65 Torsion 3 4 2 7 -0.41582 -0.00001 - 66 Torsion 3 4 2 16 179.65877 -0.00000 - 67 Torsion 4 2 7 6 -0.26930 0.00001 - 68 Torsion 4 2 7 13 -177.06433 0.00002 + 61 Torsion 2 7 6 11 -178.51222 0.00001 + 62 Torsion 2 7 13 12 -112.88722 -0.00003 + 63 Torsion 3 1 6 7 -0.77470 -0.00002 + 64 Torsion 3 1 6 11 178.65532 -0.00002 + 65 Torsion 3 4 2 7 -0.41576 -0.00001 + 66 Torsion 3 4 2 16 179.65879 -0.00000 + 67 Torsion 4 2 7 6 -0.26940 0.00001 + 68 Torsion 4 2 7 13 -177.06448 0.00002 69 Torsion 4 3 1 6 0.11380 0.00002 - 70 Torsion 4 3 1 15 179.76640 -0.00001 - 71 Torsion 5 12 13 7 -173.03889 -0.00001 - 72 Torsion 6 1 3 17 -179.77877 0.00001 - 73 Torsion 6 7 2 16 179.65840 0.00000 - 74 Torsion 6 7 13 12 70.39836 -0.00002 - 75 Torsion 6 11 10 14 -179.35099 0.00001 - 76 Torsion 7 2 4 18 179.88934 -0.00001 - 77 Torsion 7 6 1 15 179.56079 0.00001 - 78 Torsion 7 6 11 8 -175.76423 0.00002 - 79 Torsion 7 6 11 10 5.43829 0.00002 - 80 Torsion 7 13 12 9 7.68580 -0.00000 - 81 Torsion 8 11 10 14 1.80128 0.00001 - 82 Torsion 9 12 5 19 -115.98422 -0.00003 - 83 Torsion 9 12 5 20 4.47092 -0.00002 - 84 Torsion 9 12 5 21 126.02556 -0.00003 + 70 Torsion 4 3 1 15 179.76638 -0.00001 + 71 Torsion 5 12 13 7 -173.03921 -0.00001 + 72 Torsion 6 1 3 17 -179.77878 0.00001 + 73 Torsion 6 7 2 16 179.65835 0.00000 + 74 Torsion 6 7 13 12 70.39977 -0.00002 + 75 Torsion 6 11 10 14 -179.35106 0.00001 + 76 Torsion 7 2 4 18 179.88939 -0.00001 + 77 Torsion 7 6 1 15 179.56077 0.00001 + 78 Torsion 7 6 11 8 -175.76405 0.00002 + 79 Torsion 7 6 11 10 5.43846 0.00002 + 80 Torsion 7 13 12 9 7.68548 -0.00000 + 81 Torsion 8 11 10 14 1.80120 0.00001 + 82 Torsion 9 12 5 19 -115.98446 -0.00003 + 83 Torsion 9 12 5 20 4.47063 -0.00002 + 84 Torsion 9 12 5 21 126.02514 -0.00003 85 Torsion 11 6 1 15 -1.00920 0.00001 - 86 Torsion 11 6 7 13 -1.95675 0.00000 - 87 Torsion 13 7 2 16 2.86337 0.00001 - 88 Torsion 13 12 5 19 64.78463 -0.00002 - 89 Torsion 13 12 5 20 -174.76022 -0.00001 - 90 Torsion 13 12 5 21 -53.20559 -0.00002 - 91 Torsion 15 1 3 17 -0.12617 -0.00002 - 92 Torsion 16 2 4 18 -0.03607 -0.00001 - 93 Torsion 17 3 4 18 0.07732 0.00001 + 86 Torsion 11 6 7 13 -1.95664 0.00000 + 87 Torsion 13 7 2 16 2.86327 0.00001 + 88 Torsion 13 12 5 19 64.78438 -0.00002 + 89 Torsion 13 12 5 20 -174.76053 -0.00001 + 90 Torsion 13 12 5 21 -53.20603 -0.00002 + 91 Torsion 15 1 3 17 -0.12620 -0.00002 + 92 Torsion 16 2 4 18 -0.03606 -0.00001 + 93 Torsion 17 3 4 18 0.07733 0.00001 NWChem DFT Module @@ -26203,21 +26212,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1896.8 - Time prior to 1st pass: 1896.8 + Time after variat. SCF: 1795.5 + Time prior to 1st pass: 1795.5 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -26226,20 +26235,20 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956820540 -1.43D+03 2.97D-05 7.19D-06 1915.5 - d= 0,ls=0.0,diis 2 -648.4956840182 -1.96D-06 8.02D-06 2.29D-07 1922.0 - d= 0,ls=0.0,diis 3 -648.4956839549 6.33D-08 5.34D-06 1.02D-06 1928.4 + d= 0,ls=0.0,diis 1 -648.4956820930 -1.43D+03 2.95D-05 7.06D-06 1814.2 + d= 0,ls=0.0,diis 2 -648.4956840196 -1.93D-06 8.03D-06 2.29D-07 1820.0 + d= 0,ls=0.0,diis 3 -648.4956839552 6.44D-08 5.36D-06 1.03D-06 1825.8 - Total DFT energy = -648.495683954871 - One electron energy = -2428.931327396939 - Coulomb energy = 1087.755446459063 - Exchange-Corr. energy = -86.122083395559 - Nuclear repulsion energy = 778.802280378564 + Total DFT energy = -648.495683955177 + One electron energy = -2428.932917156459 + Coulomb energy = 1087.756242974909 + Exchange-Corr. energy = -86.122085289606 + Nuclear repulsion energy = 778.803075515978 - Numeric. integr. density = 93.999972531558 + Numeric. integr. density = 93.999972536377 - Total iterative time = 31.6s + Total iterative time = 30.3s @@ -26256,37 +26265,37 @@ aspirin MO Center= -1.5D+00, 4.9D-01, -2.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.321015 10 O s 83 0.299258 10 O s - 92 0.209578 11 C s 65 0.199074 8 O s - 114 0.196236 13 O s 69 0.183390 8 O s - 110 0.162420 13 O s + 87 0.321004 10 O s 83 0.299248 10 O s + 92 0.209570 11 C s 65 0.199066 8 O s + 114 0.196255 13 O s 69 0.183383 8 O s + 110 0.162437 13 O s - Vector 15 Occ=2.000000D+00 E=-1.114070D+00 - MO Center= -6.5D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Vector 15 Occ=2.000000D+00 E=-1.114071D+00 + MO Center= -6.6D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.322197 13 O s 110 0.286637 13 O s - 74 0.214106 9 O s 78 0.208443 9 O s - 101 0.204241 12 C s 87 -0.175639 10 O s - 83 -0.162831 10 O s + 114 0.322184 13 O s 110 0.286626 13 O s + 74 0.214100 9 O s 78 0.208436 9 O s + 101 0.204235 12 C s 87 -0.175659 10 O s + 83 -0.162850 10 O s Vector 16 Occ=2.000000D+00 E=-1.040230D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353491 13 O s 74 -0.350645 9 O s - 78 -0.347003 9 O s 110 0.280037 13 O s - 104 -0.216830 12 C pz 73 0.158777 9 O s + 114 -0.353493 13 O s 74 0.350645 9 O s + 78 0.347002 9 O s 110 -0.280038 13 O s + 104 0.216830 12 C pz 73 -0.158777 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030187D+00 + Vector 17 Occ=2.000000D+00 E=-1.030186D+00 MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377405 8 O s 65 0.351537 8 O s - 87 -0.351985 10 O s 83 -0.297148 10 O s + 69 0.377406 8 O s 65 0.351537 8 O s + 87 -0.351986 10 O s 83 -0.297148 10 O s 94 -0.180306 11 C py 64 -0.161045 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821391D-01 + Vector 18 Occ=2.000000D+00 E=-8.821390D-01 MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -26294,36 +26303,36 @@ aspirin 56 0.172828 7 C s 11 0.169373 2 C s 29 0.167561 4 C s 20 0.166706 3 C s - Vector 19 Occ=2.000000D+00 E=-7.920085D-01 + Vector 19 Occ=2.000000D+00 E=-7.920084D-01 MO Center= 6.0D-01, -7.6D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.225775 4 C s 47 -0.219935 6 C s - 20 0.168536 3 C s 33 0.160953 4 C s + 29 0.225774 4 C s 47 -0.219934 6 C s + 20 0.168537 3 C s 33 0.160952 4 C s - Vector 20 Occ=2.000000D+00 E=-7.862162D-01 + Vector 20 Occ=2.000000D+00 E=-7.862161D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195289 1 C s 11 -0.192205 2 C s - 38 0.179780 5 C s 42 0.161416 5 C s + 2 0.195289 1 C s 11 -0.192206 2 C s + 38 0.179779 5 C s 42 0.161415 5 C s Vector 21 Occ=2.000000D+00 E=-7.513563D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.261430 5 C s 42 0.240206 5 C s - 20 -0.185372 3 C s 11 0.154984 2 C s + 20 -0.185373 3 C s 11 0.154984 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837993D-01 + Vector 22 Occ=2.000000D+00 E=-6.837992D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207515 11 C s 29 0.192653 4 C s - 96 0.170894 11 C s 84 0.167541 10 O px - 85 -0.162550 10 O py + 96 0.170894 11 C s 84 0.167540 10 O px + 85 -0.162551 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471589D-01 + Vector 23 Occ=2.000000D+00 E=-6.471586D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -26334,483 +26343,483 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.218948 7 C px 85 -0.176227 10 O py - 48 -0.175262 6 C px 11 0.152768 2 C s + 48 -0.175263 6 C px 11 0.152768 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914719D-01 + Vector 25 Occ=2.000000D+00 E=-5.914718D-01 MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.191993 13 O py 85 -0.190120 10 O py - 58 -0.183259 7 C py 94 0.176405 11 C py - 48 0.151089 6 C px + 112 -0.191992 13 O py 85 0.190121 10 O py + 58 0.183258 7 C py 94 -0.176406 11 C py + 48 -0.151089 6 C px - Vector 26 Occ=2.000000D+00 E=-5.319149D-01 + Vector 26 Occ=2.000000D+00 E=-5.319148D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195482 3 C py 94 0.193745 11 C py - 13 -0.184824 2 C py 85 -0.183534 10 O py - 124 -0.161493 17 H s 6 0.150706 1 C s + 22 -0.195482 3 C py 94 -0.193746 11 C py + 13 0.184823 2 C py 85 0.183535 10 O py + 124 0.161493 17 H s 6 -0.150706 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100676D-01 + Vector 27 Occ=2.000000D+00 E=-5.100678D-01 MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.209856 8 O s 30 0.195453 4 C px - 57 -0.191464 7 C px 111 -0.171500 13 O px + 69 0.209857 8 O s 30 0.195452 4 C px + 57 -0.191463 7 C px 111 -0.171502 13 O px 4 -0.165207 1 C py 12 0.159225 2 C px - Vector 28 Occ=2.000000D+00 E=-4.990754D-01 + Vector 28 Occ=2.000000D+00 E=-4.990755D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.286111 12 C py 41 0.216619 5 C pz - 76 0.209492 9 O py 40 -0.199801 5 C py - 105 0.173356 12 C s 78 -0.169143 9 O s + 76 0.209493 9 O py 40 -0.199802 5 C py + 105 0.173357 12 C s 78 -0.169143 9 O s 101 0.168761 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863814D-01 + Vector 29 Occ=2.000000D+00 E=-4.863816D-01 MO Center= 4.2D-01, -2.0D-01, -5.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202569 4 C px 51 0.162675 6 C s + 30 0.202570 4 C px 51 0.162675 6 C s 97 -0.158778 11 C px 85 -0.157016 10 O py - 126 0.156167 18 H s 102 0.154824 12 C px + 126 0.156166 18 H s 102 0.154826 12 C px 113 0.150562 13 O pz Vector 30 Occ=2.000000D+00 E=-4.730503D-01 MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.302415 9 O s 77 0.265751 9 O pz - 113 -0.227705 13 O pz 74 0.157654 9 O s + 78 0.302418 9 O s 77 0.265753 9 O pz + 113 -0.227708 13 O pz 74 0.157655 9 O s 104 -0.152001 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.709496D-01 + Vector 31 Occ=2.000000D+00 E=-4.709494D-01 MO Center= -9.5D-01, -7.4D-01, 3.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.251821 8 O s 84 0.251797 10 O px - 87 0.213851 10 O s 67 -0.193455 8 O py - 66 -0.183915 8 O px 57 0.178873 7 C px - 21 0.162035 3 C px 12 -0.158095 2 C px - 3 -0.154006 1 C px 31 -0.152863 4 C py + 69 0.251818 8 O s 84 0.251795 10 O px + 87 0.213849 10 O s 67 -0.193452 8 O py + 66 -0.183918 8 O px 57 0.178872 7 C px + 21 0.162038 3 C px 12 -0.158093 2 C px + 3 -0.154009 1 C px 31 -0.152871 4 C py - Vector 32 Occ=2.000000D+00 E=-4.603671D-01 + Vector 32 Occ=2.000000D+00 E=-4.603670D-01 MO Center= -1.7D-01, 9.2D-01, 4.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.216081 5 C px 102 0.192027 12 C px - 75 0.164832 9 O px 86 -0.159201 10 O pz - 69 0.156359 8 O s + 39 0.216075 5 C px 102 0.192023 12 C px + 75 0.164831 9 O px 86 -0.159210 10 O pz + 69 0.156364 8 O s - Vector 33 Occ=2.000000D+00 E=-4.533458D-01 + Vector 33 Occ=2.000000D+00 E=-4.533455D-01 MO Center= -1.2D+00, 9.7D-02, 2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.272010 11 C pz 68 0.255610 8 O pz - 86 0.253139 10 O pz 90 0.161476 10 O pz - 99 0.155269 11 C pz + 95 0.272005 11 C pz 68 0.255608 8 O pz + 86 0.253134 10 O pz 90 0.161473 10 O pz + 99 0.155267 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501573D-01 + Vector 34 Occ=2.000000D+00 E=-4.501571D-01 MO Center= 5.9D-01, -8.7D-01, -2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229867 1 C py 12 0.227704 2 C px - 122 0.192877 16 H s 13 0.188039 2 C py - 3 0.174336 1 C px 120 -0.170221 15 H s - 49 -0.168208 6 C py + 4 0.229866 1 C py 12 0.227703 2 C px + 122 0.192876 16 H s 13 0.188038 2 C py + 3 0.174336 1 C px 120 -0.170220 15 H s + 49 -0.168209 6 C py - Vector 35 Occ=2.000000D+00 E=-4.184646D-01 + Vector 35 Occ=2.000000D+00 E=-4.184648D-01 MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.326514 5 C pz 130 0.255785 20 H s - 131 0.208528 20 H s 40 0.201445 5 C py - 132 -0.158338 21 H s + 41 0.326512 5 C pz 130 0.255785 20 H s + 131 0.208528 20 H s 40 0.201444 5 C py + 132 -0.158339 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089109D-01 + Vector 36 Occ=2.000000D+00 E=-4.089111D-01 MO Center= 4.6D-01, 4.7D-02, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270377 9 O pz 113 0.197058 13 O pz - 104 -0.193028 12 C pz 22 0.183463 3 C py + 77 0.270376 9 O pz 113 0.197059 13 O pz + 104 -0.193027 12 C pz 22 0.183463 3 C py 81 0.151426 9 O pz Vector 37 Occ=2.000000D+00 E=-4.038688D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281622 8 O px 84 0.279327 10 O px - 53 -0.178584 6 C py 87 0.178333 10 O s - 85 0.176610 10 O py 97 0.175258 11 C px + 66 0.281622 8 O px 84 0.279326 10 O px + 53 -0.178584 6 C py 87 0.178332 10 O s + 85 0.176608 10 O py 97 0.175256 11 C px 70 0.169979 8 O px 93 -0.156713 11 C px - 51 -0.155463 6 C s 88 0.151251 10 O px + 51 -0.155464 6 C s 88 0.151251 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933984D-01 + Vector 38 Occ=2.000000D+00 E=-3.933983D-01 MO Center= 7.3D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252463 13 O px 39 -0.233475 5 C px - 21 -0.218416 3 C px 30 0.202499 4 C px - 3 0.183964 1 C px 115 0.154364 13 O px - 75 0.151888 9 O px + 111 0.252463 13 O px 39 -0.233472 5 C px + 21 -0.218418 3 C px 30 0.202502 4 C px + 3 0.183965 1 C px 115 0.154364 13 O px + 75 0.151887 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835746D-01 + Vector 39 Occ=2.000000D+00 E=-3.835744D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.216933 4 C py 4 0.199428 1 C py - 22 -0.195541 3 C py 13 -0.168934 2 C py - 23 0.163403 3 C pz 124 0.163629 17 H s - 14 0.160128 2 C pz 125 0.151549 17 H s + 31 0.216933 4 C py 4 0.199429 1 C py + 22 -0.195542 3 C py 13 -0.168934 2 C py + 23 0.163401 3 C pz 124 0.163629 17 H s + 14 0.160127 2 C pz 125 0.151550 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691470D-01 + Vector 40 Occ=2.000000D+00 E=-3.691467D-01 MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.289997 9 O px 102 0.195469 12 C px - 79 0.183759 9 O px 57 -0.180786 7 C px - 30 -0.171317 4 C px 3 -0.165710 1 C px - 21 0.160234 3 C px 39 -0.152630 5 C px + 75 0.289998 9 O px 102 0.195470 12 C px + 79 0.183759 9 O px 57 -0.180784 7 C px + 30 -0.171314 4 C px 3 -0.165707 1 C px + 21 0.160230 3 C px 39 -0.152629 5 C px Vector 41 Occ=2.000000D+00 E=-3.638223D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272817 13 O pz 117 0.187686 13 O pz - 5 -0.185590 1 C pz 32 -0.185417 4 C pz - 112 -0.170344 13 O py 49 -0.158382 6 C py - 77 0.150911 9 O pz + 113 0.272816 13 O pz 117 0.187685 13 O pz + 5 -0.185590 1 C pz 32 -0.185416 4 C pz + 112 -0.170343 13 O py 49 -0.158383 6 C py + 77 0.150909 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.250770D-01 + Vector 42 Occ=2.000000D+00 E=-3.250772D-01 MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.416290 10 O pz 68 -0.366452 8 O pz - 90 0.327298 10 O pz 72 -0.258536 8 O pz - 111 0.207996 13 O px 115 0.152022 13 O px + 86 0.416279 10 O pz 68 -0.366447 8 O pz + 90 0.327290 10 O pz 72 -0.258532 8 O pz + 111 0.208020 13 O px 115 0.152039 13 O px - Vector 43 Occ=2.000000D+00 E=-3.145158D-01 + Vector 43 Occ=2.000000D+00 E=-3.145159D-01 MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.423460 13 O px 75 -0.341977 9 O px - 115 0.313408 13 O px 79 -0.241413 9 O px - 86 -0.209811 10 O pz 90 -0.154337 10 O pz + 111 0.423446 13 O px 75 -0.341971 9 O px + 115 0.313398 13 O px 79 -0.241408 9 O px + 86 -0.209834 10 O pz 90 -0.154355 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.884507D-01 + Vector 44 Occ=2.000000D+00 E=-2.884506D-01 MO Center= -1.8D+00, -1.5D-01, 4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.434075 8 O py 71 0.286187 8 O py - 66 -0.276599 8 O px 76 -0.273618 9 O py - 51 0.252494 6 C s 85 0.201541 10 O py - 98 0.198743 11 C py 89 0.193785 10 O py - 80 -0.176508 9 O py 87 -0.173212 10 O s + 67 0.434071 8 O py 71 0.286184 8 O py + 66 -0.276594 8 O px 76 -0.273628 9 O py + 51 0.252492 6 C s 85 0.201539 10 O py + 98 0.198742 11 C py 89 0.193782 10 O py + 80 -0.176515 9 O py 87 -0.173210 10 O s - Vector 45 Occ=2.000000D+00 E=-2.847635D-01 + Vector 45 Occ=2.000000D+00 E=-2.847633D-01 MO Center= -1.8D-01, 9.4D-01, 7.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.479366 9 O py 80 0.311761 9 O py - 67 0.239151 8 O py 42 -0.200832 5 C s - 114 0.180218 13 O s 71 0.162332 8 O py - 107 0.151866 12 C py + 76 0.479358 9 O py 80 0.311757 9 O py + 67 0.239162 8 O py 42 -0.200830 5 C s + 114 0.180214 13 O s 71 0.162339 8 O py + 107 0.151863 12 C py - Vector 46 Occ=2.000000D+00 E=-2.730707D-01 + Vector 46 Occ=2.000000D+00 E=-2.730706D-01 MO Center= 3.7D-01, -1.4D+00, -1.1D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316072 6 C pz 32 -0.286940 4 C pz + 50 0.316071 6 C pz 32 -0.286940 4 C pz 14 -0.233319 2 C pz 54 0.228904 6 C pz - 5 0.226960 1 C pz 68 -0.219812 8 O pz - 36 -0.203900 4 C pz 18 -0.162677 2 C pz + 5 0.226959 1 C pz 68 -0.219812 8 O pz + 36 -0.203899 4 C pz 18 -0.162677 2 C pz 72 -0.160486 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.603751D-01 + Vector 47 Occ=2.000000D+00 E=-2.603749D-01 MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293025 3 C pz 59 -0.288130 7 C pz - 113 0.245590 13 O pz 14 -0.222321 2 C pz - 27 0.212321 3 C pz 117 0.200012 13 O pz - 5 0.195331 1 C pz 63 -0.174012 7 C pz - 18 -0.169422 2 C pz + 23 0.293026 3 C pz 59 -0.288130 7 C pz + 113 0.245590 13 O pz 14 -0.222322 2 C pz + 27 0.212321 3 C pz 117 0.200011 13 O pz + 5 0.195332 1 C pz 63 -0.174013 7 C pz + 18 -0.169423 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.425169D-02 + Vector 48 Occ=0.000000D+00 E=-6.425170D-02 MO Center= -4.0D-01, -1.0D+00, 1.5D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.324816 11 C pz 36 0.317977 4 C pz + 95 0.324817 11 C pz 36 0.317977 4 C pz 32 0.274318 4 C pz 54 0.275189 6 C pz 68 -0.269769 8 O pz 72 -0.259106 8 O pz - 9 -0.251863 1 C pz 99 0.245377 11 C pz + 9 -0.251862 1 C pz 99 0.245377 11 C pz 59 -0.232264 7 C pz 63 -0.231290 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.014611D-02 + Vector 49 Occ=0.000000D+00 E=-2.014597D-02 MO Center= 7.7D-01, -5.8D-01, 8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378941 2 C pz 9 0.367494 1 C pz - 27 -0.330015 3 C pz 63 -0.296248 7 C pz - 102 0.296975 12 C px 14 0.285848 2 C pz - 5 0.279076 1 C pz 59 -0.278808 7 C pz - 106 0.262222 12 C px 23 -0.247928 3 C pz + 18 0.378943 2 C pz 9 0.367496 1 C pz + 27 -0.330016 3 C pz 63 -0.296249 7 C pz + 102 0.296974 12 C px 14 0.285849 2 C pz + 5 0.279078 1 C pz 59 -0.278808 7 C pz + 106 0.262221 12 C px 23 -0.247928 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.881521D-03 + Vector 50 Occ=0.000000D+00 E=-4.880766D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.471096 12 C px 106 0.397063 12 C px - 79 -0.333788 9 O px 75 -0.329562 9 O px - 129 0.327119 19 H s 133 -0.267239 21 H s - 27 0.241017 3 C pz 63 0.239722 7 C pz - 15 0.215318 2 C s 9 -0.212882 1 C pz + 102 0.471094 12 C px 106 0.397063 12 C px + 79 -0.333787 9 O px 75 -0.329561 9 O px + 129 0.327123 19 H s 133 -0.267240 21 H s + 27 0.241018 3 C pz 63 0.239721 7 C pz + 15 0.215319 2 C s 9 -0.212880 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.916537D-02 + Vector 51 Occ=0.000000D+00 E= 3.916543D-02 MO Center= -2.7D-01, -1.2D+00, -4.1D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446542 4 C pz 95 -0.433246 11 C pz - 99 -0.418268 11 C pz 54 0.328272 6 C pz + 36 0.446543 4 C pz 95 -0.433247 11 C pz + 99 -0.418269 11 C pz 54 0.328272 6 C pz 27 -0.326035 3 C pz 18 -0.310075 2 C pz - 32 0.287991 4 C pz 72 0.269186 8 O pz + 32 0.287991 4 C pz 72 0.269187 8 O pz 50 0.259161 6 C pz 68 0.248123 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.935305D-02 + Vector 52 Occ=0.000000D+00 E= 5.935259D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.323505 14 H s 87 -0.823353 10 O s - 96 0.506447 11 C s 52 0.441001 6 C px - 88 0.438316 10 O px 42 -0.375355 5 C s - 60 -0.369332 7 C s 129 0.367746 19 H s - 84 0.273342 10 O px 51 -0.271844 6 C s + 119 1.323505 14 H s 87 -0.823352 10 O s + 96 0.506444 11 C s 52 0.441002 6 C px + 88 0.438316 10 O px 42 -0.375356 5 C s + 60 -0.369330 7 C s 129 0.367744 19 H s + 84 0.273342 10 O px 51 -0.271845 6 C s - Vector 53 Occ=0.000000D+00 E= 8.470722D-02 + Vector 53 Occ=0.000000D+00 E= 8.470750D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965286 18 H s 123 0.822435 16 H s - 33 -0.803363 4 C s 125 0.734840 17 H s - 24 -0.664340 3 C s 42 0.561692 5 C s - 121 0.498546 15 H s 15 -0.474513 2 C s - 114 0.462497 13 O s 6 -0.438251 1 C s + 127 0.965292 18 H s 123 0.822438 16 H s + 33 -0.803368 4 C s 125 0.734848 17 H s + 24 -0.664344 3 C s 42 0.561685 5 C s + 121 0.498550 15 H s 15 -0.474516 2 C s + 114 0.462491 13 O s 6 -0.438252 1 C s - Vector 54 Occ=0.000000D+00 E= 1.111069D-01 + Vector 54 Occ=0.000000D+00 E= 1.111072D-01 MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.116478 5 C s 133 -1.099248 21 H s - 131 -0.984953 20 H s 129 -0.843362 19 H s - 105 -0.635737 12 C s 114 0.455482 13 O s - 125 -0.414776 17 H s 123 -0.397440 16 H s - 119 0.361687 14 H s 127 -0.331009 18 H s + 42 2.116489 5 C s 133 -1.099257 21 H s + 131 -0.984959 20 H s 129 -0.843368 19 H s + 105 -0.635722 12 C s 114 0.455475 13 O s + 125 -0.414767 17 H s 123 -0.397432 16 H s + 119 0.361686 14 H s 127 -0.331000 18 H s - Vector 55 Occ=0.000000D+00 E= 1.283072D-01 + Vector 55 Occ=0.000000D+00 E= 1.283077D-01 MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024224 17 H s 133 -0.845707 21 H s - 129 -0.718618 19 H s 45 -0.712400 5 C pz - 24 -0.706950 3 C s 114 -0.582574 13 O s - 131 0.551693 20 H s 42 0.505309 5 C s - 26 0.492485 3 C py 127 0.463540 18 H s + 125 1.024231 17 H s 133 -0.845699 21 H s + 129 -0.718608 19 H s 45 -0.712403 5 C pz + 24 -0.706956 3 C s 114 -0.582577 13 O s + 131 0.551715 20 H s 42 0.505283 5 C s + 26 0.492488 3 C py 127 0.463531 18 H s - Vector 56 Occ=0.000000D+00 E= 1.407816D-01 + Vector 56 Occ=0.000000D+00 E= 1.407818D-01 MO Center= 1.1D+00, -1.3D+00, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.258401 16 H s 24 0.999721 3 C s - 121 -0.942712 15 H s 15 -0.923852 2 C s - 125 -0.837967 17 H s 33 -0.643869 4 C s - 127 0.622480 18 H s 7 -0.587997 1 C px - 6 0.576127 1 C s 129 -0.485087 19 H s + 123 1.258400 16 H s 24 0.999716 3 C s + 121 -0.942714 15 H s 15 -0.923852 2 C s + 125 -0.837959 17 H s 33 -0.643876 4 C s + 127 0.622489 18 H s 7 -0.587999 1 C px + 6 0.576129 1 C s 129 -0.485089 19 H s - Vector 57 Occ=0.000000D+00 E= 1.509361D-01 + Vector 57 Occ=0.000000D+00 E= 1.509362D-01 MO Center= 4.5D-01, -8.3D-01, -1.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.730503 12 C s 131 -0.588322 20 H s - 33 0.539315 4 C s 127 -0.524829 18 H s - 54 0.515520 6 C pz 9 -0.476624 1 C pz - 44 0.461111 5 C py 121 0.441776 15 H s - 6 -0.427726 1 C s 27 0.417117 3 C pz + 105 0.730498 12 C s 131 -0.588267 20 H s + 33 0.539315 4 C s 127 -0.524832 18 H s + 54 0.515524 6 C pz 9 -0.476628 1 C pz + 44 0.461090 5 C py 121 0.441778 15 H s + 6 -0.427730 1 C s 27 0.417123 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.587026D-01 + Vector 58 Occ=0.000000D+00 E= 1.587027D-01 MO Center= 6.6D-01, 1.5D+00, 1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.320982 20 H s 133 -0.900564 21 H s - 6 -0.721602 1 C s 127 -0.687613 18 H s - 121 0.662356 15 H s 96 0.625791 11 C s - 44 -0.614883 5 C py 45 -0.609636 5 C pz - 43 0.575400 5 C px 15 -0.572131 2 C s + 131 1.320987 20 H s 133 -0.900577 21 H s + 6 -0.721592 1 C s 127 -0.687601 18 H s + 121 0.662349 15 H s 96 0.625785 11 C s + 44 -0.614888 5 C py 45 -0.609628 5 C pz + 43 0.575424 5 C px 15 -0.572128 2 C s - Vector 59 Occ=0.000000D+00 E= 1.673639D-01 + Vector 59 Occ=0.000000D+00 E= 1.673641D-01 MO Center= 1.7D+00, -4.7D-02, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.416212 18 H s 123 -1.114150 16 H s - 129 1.030459 19 H s 16 0.941351 2 C px - 34 -0.926265 4 C px 33 -0.853895 4 C s - 6 0.816658 1 C s 43 0.811436 5 C px - 133 -0.713561 21 H s 125 -0.683492 17 H s + 127 1.416215 18 H s 123 -1.114157 16 H s + 129 1.030456 19 H s 16 0.941352 2 C px + 34 -0.926267 4 C px 33 -0.853893 4 C s + 6 0.816664 1 C s 43 0.811430 5 C px + 133 -0.713554 21 H s 125 -0.683491 17 H s - Vector 60 Occ=0.000000D+00 E= 1.726591D-01 + Vector 60 Occ=0.000000D+00 E= 1.726592D-01 MO Center= 7.6D-01, 1.7D+00, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.153830 19 H s 133 -0.957483 21 H s - 43 0.899285 5 C px 123 0.892304 16 H s - 16 -0.682393 2 C px 131 -0.673436 20 H s - 127 -0.662956 18 H s 105 0.618003 12 C s - 125 0.599522 17 H s 44 0.592187 5 C py + 129 1.153837 19 H s 133 -0.957471 21 H s + 43 0.899276 5 C px 123 0.892302 16 H s + 16 -0.682399 2 C px 131 -0.673440 20 H s + 127 -0.662962 18 H s 105 0.618002 12 C s + 125 0.599540 17 H s 44 0.592195 5 C py - Vector 61 Occ=0.000000D+00 E= 1.835649D-01 + Vector 61 Occ=0.000000D+00 E= 1.835651D-01 MO Center= 1.5D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.419629 15 H s 125 -1.140797 17 H s - 15 -1.059974 2 C s 105 0.990933 12 C s - 60 0.977350 7 C s 24 0.915864 3 C s - 26 -0.783569 3 C py 8 0.779527 1 C py - 7 0.692905 1 C px 35 0.676105 4 C py + 121 1.419623 15 H s 125 -1.140785 17 H s + 15 -1.059987 2 C s 105 0.990946 12 C s + 60 0.977350 7 C s 24 0.915866 3 C s + 26 -0.783559 3 C py 8 0.779524 1 C py + 7 0.692899 1 C px 35 0.676106 4 C py Vector 62 Occ=0.000000D+00 E= 2.144858D-01 MO Center= -9.1D-01, -1.7D-02, -2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.981418 11 C s 6 1.213750 1 C s - 105 1.128806 12 C s 52 0.877787 6 C px - 121 -0.795307 15 H s 33 -0.775781 4 C s - 51 -0.583676 6 C s 89 0.569389 10 O py - 87 -0.538131 10 O s 60 -0.503532 7 C s + 96 1.981433 11 C s 6 1.213755 1 C s + 105 1.128774 12 C s 52 0.877791 6 C px + 121 -0.795305 15 H s 33 -0.775787 4 C s + 51 -0.583678 6 C s 89 0.569399 10 O py + 87 -0.538138 10 O s 60 -0.503518 7 C s - Vector 63 Occ=0.000000D+00 E= 2.281795D-01 + Vector 63 Occ=0.000000D+00 E= 2.281797D-01 MO Center= 2.0D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.946760 12 C s 42 -1.287239 5 C s - 96 -1.048433 11 C s 44 0.993097 5 C py - 24 -0.841074 3 C s 45 -0.706177 5 C pz - 107 0.697984 12 C py 60 -0.644471 7 C s - 51 0.613400 6 C s 15 0.535648 2 C s + 105 1.946782 12 C s 42 -1.287258 5 C s + 96 -1.048387 11 C s 44 0.993111 5 C py + 24 -0.841079 3 C s 45 -0.706183 5 C pz + 107 0.697993 12 C py 60 -0.644469 7 C s + 51 0.613389 6 C s 15 0.535651 2 C s - Vector 64 Occ=0.000000D+00 E= 2.410883D-01 + Vector 64 Occ=0.000000D+00 E= 2.410885D-01 MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.148290 7 C s 33 -1.038619 4 C s - 16 0.983848 2 C px 51 -0.985215 6 C s - 26 0.938762 3 C py 125 0.828674 17 H s - 62 -0.732314 7 C py 17 -0.680266 2 C py - 98 -0.647607 11 C py 42 -0.603288 5 C s + 60 2.148292 7 C s 33 -1.038621 4 C s + 16 0.983850 2 C px 51 -0.985215 6 C s + 26 0.938767 3 C py 125 0.828679 17 H s + 62 -0.732316 7 C py 17 -0.680265 2 C py + 98 -0.647609 11 C py 42 -0.603260 5 C s - Vector 65 Occ=0.000000D+00 E= 2.690749D-01 + Vector 65 Occ=0.000000D+00 E= 2.690754D-01 MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.559543 12 C py 42 -1.434729 5 C s - 44 1.011023 5 C py 6 0.741956 1 C s - 53 0.736350 6 C py 78 0.717652 9 O s - 8 0.680124 1 C py 24 0.654386 3 C s - 45 -0.621458 5 C pz 108 -0.603837 12 C pz + 107 -1.559534 12 C py 42 1.434716 5 C s + 44 -1.011011 5 C py 6 -0.741986 1 C s + 53 -0.736362 6 C py 78 -0.717641 9 O s + 8 -0.680137 1 C py 24 -0.654412 3 C s + 45 0.621458 5 C pz 108 0.603822 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.807187D-01 + Vector 66 Occ=0.000000D+00 E= 2.807188D-01 MO Center= 1.2D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.988826 4 C s 6 -1.483728 1 C s - 25 -1.414240 3 C px 96 1.123469 11 C s - 17 1.010721 2 C py 34 -0.981790 4 C px - 69 -0.897310 8 O s 97 -0.869501 11 C px - 51 0.784591 6 C s 7 -0.618509 1 C px + 33 1.988804 4 C s 6 -1.483704 1 C s + 25 -1.414230 3 C px 96 1.123455 11 C s + 17 1.010707 2 C py 34 -0.981768 4 C px + 69 -0.897301 8 O s 97 -0.869501 11 C px + 51 0.784570 6 C s 7 -0.618504 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122670D-01 + Vector 67 Occ=0.000000D+00 E= 3.122676D-01 MO Center= 5.2D-01, -2.4D-01, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.234083 3 C s 108 1.563828 12 C pz - 78 -1.367558 9 O s 7 -1.207808 1 C px - 53 1.168034 6 C py 8 1.144368 1 C py - 26 0.979396 3 C py 34 0.918342 4 C px - 60 -0.871873 7 C s 35 0.790434 4 C py + 24 2.234080 3 C s 108 1.563829 12 C pz + 78 -1.367565 9 O s 7 -1.207805 1 C px + 53 1.168049 6 C py 8 1.144375 1 C py + 26 0.979395 3 C py 34 0.918344 4 C px + 60 -0.871894 7 C s 35 0.790430 4 C py Vector 68 Occ=0.000000D+00 E= 3.153798D-01 MO Center= 8.2D-01, -1.2D+00, -3.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.526481 2 C s 35 -1.596026 4 C py - 24 -1.304384 3 C s 6 1.184116 1 C s - 97 -1.062798 11 C px 61 -0.981296 7 C px - 16 -0.972550 2 C px 52 -0.926103 6 C px - 7 0.917930 1 C px 51 -0.859145 6 C s + 15 2.526483 2 C s 35 -1.596027 4 C py + 24 -1.304389 3 C s 6 1.184131 1 C s + 97 -1.062791 11 C px 61 -0.981285 7 C px + 16 -0.972552 2 C px 52 -0.926090 6 C px + 7 0.917938 1 C px 51 -0.859140 6 C s - Vector 69 Occ=0.000000D+00 E= 3.376049D-01 + Vector 69 Occ=0.000000D+00 E= 3.376050D-01 MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.200260 7 C s 108 1.867445 12 C pz - 51 1.611399 6 C s 8 -1.544107 1 C py - 53 -1.493307 6 C py 78 -1.265003 9 O s - 6 -1.119412 1 C s 24 -0.974639 3 C s - 17 -0.922027 2 C py 116 0.891548 13 O py + 60 2.200261 7 C s 108 1.867446 12 C pz + 51 1.611427 6 C s 8 -1.544107 1 C py + 53 -1.493293 6 C py 78 -1.265010 9 O s + 6 -1.119412 1 C s 24 -0.974629 3 C s + 17 -0.922044 2 C py 116 0.891544 13 O py Vector 70 Occ=0.000000D+00 E= 3.595625D-01 MO Center= -3.6D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.906887 6 C s 97 -2.026189 11 C px - 33 -1.673238 4 C s 52 -1.484551 6 C px - 17 -1.444560 2 C py 96 -1.416318 11 C s - 61 1.127011 7 C px 53 0.899578 6 C py - 35 -0.683309 4 C py 69 -0.626675 8 O s + 51 2.906874 6 C s 97 -2.026191 11 C px + 33 -1.673235 4 C s 52 -1.484545 6 C px + 17 -1.444555 2 C py 96 -1.416315 11 C s + 61 1.127010 7 C px 53 0.899602 6 C py + 35 -0.683309 4 C py 69 -0.626682 8 O s - Vector 71 Occ=0.000000D+00 E= 3.945883D-01 + Vector 71 Occ=0.000000D+00 E= 3.945888D-01 MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.268033 1 C s 60 -2.178311 7 C s - 25 1.971375 3 C px 51 1.957070 6 C s - 98 -1.344052 11 C py 35 1.298838 4 C py - 69 -1.291667 8 O s 52 1.279574 6 C px - 61 1.178793 7 C px 15 -1.084593 2 C s + 6 2.268026 1 C s 60 -2.178312 7 C s + 25 1.971377 3 C px 51 1.957067 6 C s + 98 -1.344041 11 C py 35 1.298852 4 C py + 69 -1.291657 8 O s 52 1.279583 6 C px + 61 1.178787 7 C px 15 -1.084603 2 C s - Vector 72 Occ=0.000000D+00 E= 4.924618D-01 + Vector 72 Occ=0.000000D+00 E= 4.924617D-01 MO Center= 2.8D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.450199 1 C s 53 2.343793 6 C py - 15 -2.293645 2 C s 24 -2.026084 3 C s - 33 2.009714 4 C s 8 1.762004 1 C py - 16 1.704575 2 C px 34 -1.686068 4 C px - 62 -1.673338 7 C py 26 -1.501497 3 C py + 6 2.450191 1 C s 53 2.343786 6 C py + 15 -2.293636 2 C s 24 -2.026074 3 C s + 33 2.009707 4 C s 8 1.761995 1 C py + 16 1.704568 2 C px 34 -1.686061 4 C px + 62 -1.673337 7 C py 26 -1.501490 3 C py - Vector 73 Occ=0.000000D+00 E= 4.987012D-01 + Vector 73 Occ=0.000000D+00 E= 4.987020D-01 MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.142850 6 C py 6 1.997083 1 C s - 15 -1.833124 2 C s 8 1.672902 1 C py - 24 -1.662066 3 C s 61 1.650264 7 C px - 34 -1.629308 4 C px 33 1.552589 4 C s - 16 1.477239 2 C px 26 -1.305055 3 C py + 53 2.142891 6 C py 6 1.997181 1 C s + 15 -1.833216 2 C s 8 1.672933 1 C py + 24 -1.662148 3 C s 61 1.650244 7 C px + 34 -1.629361 4 C px 33 1.552681 4 C s + 16 1.477288 2 C px 26 -1.305117 3 C py - Vector 74 Occ=0.000000D+00 E= 5.115925D-01 + Vector 74 Occ=0.000000D+00 E= 5.115940D-01 MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.530041 6 C px 6 -1.325872 1 C s - 33 -1.312050 4 C s 15 1.211469 2 C s - 60 -1.197425 7 C s 7 -1.179764 1 C px - 24 1.174647 3 C s 35 -1.122334 4 C py - 62 1.091724 7 C py 61 0.910985 7 C px + 52 1.530095 6 C px 6 -1.325778 1 C s + 33 -1.311988 4 C s 15 1.211379 2 C s + 60 -1.197425 7 C s 7 -1.179800 1 C px + 24 1.174580 3 C s 35 -1.122406 4 C py + 62 1.091698 7 C py 61 0.911128 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266338304 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -26823,31 +26832,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02767168 y = -0.01394934 z = 0.09079594 + x = -0.02767105 y = -0.01394791 z = 0.09079718 moments of inertia (a.u.) ------------------ - 2476.226334930318 88.713620678945 73.940252143476 - 88.713620678945 1587.329137286735 -40.965224533658 - 73.940252143476 -40.965224533658 3657.325508519869 + 2476.220657199555 88.723713050895 73.946250119734 + 88.723713050895 1587.322203287702 -40.964356974444 + 73.946250119734 -40.964356974444 3657.317424468833 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.682064 -0.289811 -0.289811 1.261687 - 1 0 1 0 0.240069 -0.536295 -0.536295 1.312658 - 1 0 0 1 -0.809761 -3.745757 -3.745757 6.681752 + 1 1 0 0 0.682071 -0.289834 -0.289834 1.261739 + 1 0 1 0 0.240073 -0.536353 -0.536353 1.312780 + 1 0 0 1 -0.809757 -3.745807 -3.745807 6.681858 - 2 2 0 0 -51.864715 -398.613805 -398.613805 745.362894 - 2 1 1 0 -6.358735 26.159572 26.159572 -58.677878 - 2 1 0 1 0.641531 21.065122 21.065122 -41.488713 - 2 0 2 0 -44.624728 -659.175891 -659.175891 1273.727053 - 2 0 1 1 -2.736369 -5.647836 -5.647836 8.559302 - 2 0 0 2 -60.447086 -83.762397 -83.762397 107.077709 + 2 2 0 0 -51.864775 -398.612618 -398.612618 745.360461 + 2 1 1 0 -6.358731 26.162235 26.162235 -58.683202 + 2 1 0 1 0.641576 21.066692 21.066692 -41.491809 + 2 0 2 0 -44.624697 -659.174974 -659.174974 1273.725250 + 2 0 1 1 -2.736341 -5.647623 -5.647623 8.558906 + 2 0 0 2 -60.447045 -83.761814 -83.761814 107.076584 Parallel integral file used 508 records with 0 large values @@ -26868,27 +26877,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32666017 -2.30823902 0.20873685 - 2 C 6.0000 1.99181223 -0.87846625 -0.37359072 - 3 C 6.0000 0.89648128 -2.97155301 0.15520109 - 4 C 6.0000 2.06167767 -2.25352495 -0.14269575 - 5 C 6.0000 0.44310630 3.47762111 -0.27688829 - 6 C 6.0000 -0.42386287 -0.92263839 -0.03269726 - 7 C 6.0000 0.76345550 -0.21790589 -0.31672594 - 8 O 8.0000 -2.79550974 -0.99813802 0.35622321 - 9 O 8.0000 0.38345990 1.84536227 1.54269081 - 10 O 8.0000 -1.89689773 0.97187715 -0.33577155 - 11 C 6.0000 -1.78796454 -0.35499087 0.02822090 - 12 C 6.0000 0.51672830 2.12374748 0.35724139 - 13 O 8.0000 0.78868749 1.15663415 -0.62675169 - 14 H 1.0000 -2.83615678 1.24434365 -0.24866047 - 15 H 1.0000 -1.24221650 -2.84193511 0.43399564 - 16 H 1.0000 2.87771867 -0.29791611 -0.60056796 - 17 H 1.0000 0.94257410 -4.03861668 0.34181049 - 18 H 1.0000 3.02037436 -2.75899562 -0.19015347 - 19 H 1.0000 -0.41118500 3.50434612 -0.96080298 - 20 H 1.0000 0.32638376 4.23887773 0.49441546 - 21 H 1.0000 1.34360186 3.67433913 -0.86614553 + 1 C 6.0000 -0.32665859 -2.30823777 0.20873469 + 2 C 6.0000 1.99181765 -0.87846911 -0.37358774 + 3 C 6.0000 0.89648099 -2.97155466 0.15519695 + 4 C 6.0000 2.06167946 -2.25352824 -0.14269706 + 5 C 6.0000 0.44309788 3.47761631 -0.27689272 + 6 C 6.0000 -0.42385789 -0.92263595 -0.03269537 + 7 C 6.0000 0.76346206 -0.21790630 -0.31672326 + 8 O 8.0000 -2.79550613 -0.99812759 0.35622457 + 9 O 8.0000 0.38343237 1.84535525 1.54268305 + 10 O 8.0000 -1.89688594 0.97188882 -0.33575580 + 11 C 6.0000 -1.78795720 -0.35498278 0.02822648 + 12 C 6.0000 0.51671716 2.12374328 0.35723772 + 13 O 8.0000 0.78869794 1.15663220 -0.62675120 + 14 H 1.0000 -2.83614451 1.24436055 -0.24864152 + 15 H 1.0000 -1.24221689 -2.84193147 0.43399172 + 16 H 1.0000 2.87772518 -0.29792010 -0.60056321 + 17 H 1.0000 0.94257138 -4.03861903 0.34180294 + 18 H 1.0000 3.02037490 -2.75900099 -0.19015593 + 19 H 1.0000 -0.41118288 3.50433662 -0.96082088 + 20 H 1.0000 0.32636061 4.23887229 0.49440902 + 21 H 1.0000 1.34360056 3.67433757 -0.86613820 Atomic Mass ----------- @@ -26898,13 +26907,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.8022803786 + Effective nuclear repulsion energy (a.u.) 778.8030755160 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2616869859 1.3126582350 6.6817520747 + 1.2617385297 1.3127803191 6.6818575723 NWChem DFT Module @@ -26917,7 +26926,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495683954871 + Total DFT energy = -648.495683955177 @@ -26938,39 +26947,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.617298 -4.361939 0.394455 -0.000102 -0.000004 0.000041 - 2 C 3.763979 -1.660060 -0.705984 -0.000115 0.000029 -0.000034 - 3 C 1.694104 -5.615421 0.293288 0.000048 0.000049 -0.000048 - 4 C 3.896006 -4.258545 -0.269656 0.000025 -0.000018 0.000014 - 5 C 0.837349 6.571751 -0.523243 -0.000011 0.000000 0.000103 - 6 C -0.800985 -1.743534 -0.061789 -0.000057 0.000020 -0.000002 - 7 C 1.442722 -0.411782 -0.598525 0.000095 0.000000 0.000024 - 8 O -5.282747 -1.886207 0.673164 -0.000019 -0.000016 0.000042 - 9 O 0.724634 3.487229 2.915263 0.000077 0.000018 -0.000000 - 10 O -3.584617 1.836582 -0.634516 -0.000043 -0.000118 -0.000048 - 11 C -3.378763 -0.670835 0.053330 0.000099 0.000100 -0.000021 - 12 C 0.976475 4.013301 0.675088 -0.000059 -0.000005 -0.000112 - 13 O 1.490403 2.185722 -1.184389 -0.000026 -0.000019 0.000062 - 14 H -5.359559 2.351469 -0.469900 0.000029 0.000014 0.000018 - 15 H -2.347449 -5.370479 0.820133 0.000011 -0.000003 -0.000021 - 16 H 5.438100 -0.562980 -1.134909 0.000008 0.000019 0.000025 - 17 H 1.781207 -7.631879 0.645928 0.000007 -0.000040 0.000010 - 18 H 5.707680 -5.213746 -0.359338 0.000013 -0.000022 -0.000018 - 19 H -0.777027 6.622254 -1.815654 0.000030 -0.000038 -0.000038 - 20 H 0.616776 8.010317 0.934310 -0.000034 0.000020 -0.000036 - 21 H 2.539039 6.943494 -1.636778 0.000024 0.000013 0.000039 + 1 C -0.617295 -4.361937 0.394451 -0.000102 -0.000004 0.000041 + 2 C 3.763990 -1.660066 -0.705978 -0.000115 0.000029 -0.000034 + 3 C 1.694103 -5.615424 0.293280 0.000048 0.000049 -0.000048 + 4 C 3.896009 -4.258551 -0.269658 0.000025 -0.000017 0.000014 + 5 C 0.837334 6.571742 -0.523251 -0.000011 0.000000 0.000104 + 6 C -0.800975 -1.743529 -0.061785 -0.000057 0.000020 -0.000002 + 7 C 1.442734 -0.411783 -0.598520 0.000095 0.000001 0.000025 + 8 O -5.282741 -1.886188 0.673167 -0.000020 -0.000016 0.000042 + 9 O 0.724582 3.487216 2.915248 0.000077 0.000018 -0.000003 + 10 O -3.584595 1.836604 -0.634486 -0.000042 -0.000118 -0.000047 + 11 C -3.378749 -0.670820 0.053340 0.000100 0.000101 -0.000021 + 12 C 0.976454 4.013293 0.675081 -0.000060 -0.000006 -0.000110 + 13 O 1.490423 2.185718 -1.184388 -0.000026 -0.000019 0.000062 + 14 H -5.359536 2.351500 -0.469864 0.000028 0.000014 0.000018 + 15 H -2.347450 -5.370472 0.820125 0.000011 -0.000003 -0.000022 + 16 H 5.438112 -0.562987 -1.134900 0.000008 0.000019 0.000025 + 17 H 1.781202 -7.631883 0.645914 0.000007 -0.000040 0.000010 + 18 H 5.707681 -5.213756 -0.359343 0.000013 -0.000021 -0.000018 + 19 H -0.777023 6.622236 -1.815688 0.000030 -0.000038 -0.000039 + 20 H 0.616732 8.010307 0.934298 -0.000034 0.000019 -0.000036 + 21 H 2.539037 6.943491 -1.636764 0.000024 0.000013 0.000039 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.57 | + | CPU | 0.07 | 15.90 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 16.00 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -648.49568395 -5.3D-07 0.00009 0.00002 0.00133 0.00434 1985.8 +@ 18 -648.49568396 -5.3D-07 0.00009 0.00002 0.00133 0.00434 1969.9 ok ok @@ -26998,82 +27007,82 @@ rate(mb/s): 0.00e+00 0.00e+00 14 Stretch 6 7 1.40963 0.00002 15 Stretch 6 11 1.47875 -0.00007 16 Stretch 7 13 1.40929 -0.00002 - 17 Stretch 8 11 1.23950 0.00003 - 18 Stretch 9 12 1.22497 -0.00001 + 17 Stretch 8 11 1.23950 0.00004 + 18 Stretch 9 12 1.22497 -0.00002 19 Stretch 10 11 1.38019 -0.00009 20 Stretch 10 14 0.98185 -0.00002 21 Stretch 12 13 1.40624 -0.00003 - 22 Bend 1 3 4 119.64981 -0.00000 - 23 Bend 1 3 17 119.96979 0.00000 - 24 Bend 1 6 7 117.89046 0.00001 - 25 Bend 1 6 11 115.71006 0.00000 - 26 Bend 2 4 3 119.89753 -0.00001 - 27 Bend 2 4 18 119.73091 0.00001 - 28 Bend 2 7 6 120.85307 0.00002 - 29 Bend 2 7 13 115.90240 -0.00000 + 22 Bend 1 3 4 119.64980 -0.00000 + 23 Bend 1 3 17 119.96980 0.00000 + 24 Bend 1 6 7 117.89044 0.00001 + 25 Bend 1 6 11 115.71015 0.00000 + 26 Bend 2 4 3 119.89754 -0.00001 + 27 Bend 2 4 18 119.73090 0.00001 + 28 Bend 2 7 6 120.85309 0.00002 + 29 Bend 2 7 13 115.90234 -0.00000 30 Bend 3 1 6 121.47690 -0.00003 - 31 Bend 3 1 15 121.04023 0.00001 + 31 Bend 3 1 15 121.04028 0.00001 32 Bend 3 4 18 120.37079 0.00000 - 33 Bend 4 2 7 120.22588 0.00002 - 34 Bend 4 2 16 121.44022 -0.00001 - 35 Bend 4 3 17 120.38030 -0.00000 - 36 Bend 5 12 9 127.60268 -0.00001 - 37 Bend 5 12 13 109.57969 0.00001 - 38 Bend 6 1 15 117.48229 0.00002 - 39 Bend 6 7 13 123.16279 -0.00002 - 40 Bend 6 11 8 124.16375 -0.00001 - 41 Bend 6 11 10 115.52978 0.00000 - 42 Bend 7 2 16 118.33387 -0.00002 - 43 Bend 7 6 11 126.39698 -0.00001 - 44 Bend 7 13 12 120.88890 0.00003 - 45 Bend 8 11 10 120.29545 0.00000 - 46 Bend 9 12 13 122.81347 -0.00000 - 47 Bend 11 10 14 108.59550 0.00001 - 48 Bend 12 5 19 108.97481 -0.00002 - 49 Bend 12 5 20 109.70585 0.00004 - 50 Bend 12 5 21 110.50852 -0.00001 - 51 Bend 19 5 20 109.96764 0.00000 - 52 Bend 19 5 21 107.54612 0.00000 - 53 Bend 20 5 21 110.10329 -0.00001 - 54 Torsion 1 3 4 2 0.48942 -0.00000 - 55 Torsion 1 3 4 18 -179.82966 0.00000 - 56 Torsion 1 6 7 2 0.83351 0.00000 - 57 Torsion 1 6 7 13 177.40931 -0.00000 - 58 Torsion 1 6 11 8 4.85676 0.00002 - 59 Torsion 1 6 11 10 -173.93505 0.00003 - 60 Torsion 2 4 3 17 -179.62784 -0.00000 - 61 Torsion 2 7 6 11 -178.56467 0.00000 - 62 Torsion 2 7 13 12 -112.85949 -0.00002 - 63 Torsion 3 1 6 7 -0.74014 -0.00001 - 64 Torsion 3 1 6 11 178.72222 -0.00001 - 65 Torsion 3 4 2 7 -0.39491 -0.00000 - 66 Torsion 3 4 2 16 179.66220 -0.00001 - 67 Torsion 4 2 7 6 -0.28040 0.00000 - 68 Torsion 4 2 7 13 -177.09407 0.00001 - 69 Torsion 4 3 1 6 0.08848 0.00001 - 70 Torsion 4 3 1 15 179.80539 -0.00000 - 71 Torsion 5 12 13 7 -172.96787 0.00001 - 72 Torsion 6 1 3 17 -179.79475 0.00001 - 73 Torsion 6 7 2 16 179.66424 0.00000 - 74 Torsion 6 7 13 12 70.40826 -0.00002 - 75 Torsion 6 11 10 14 -179.35186 0.00001 - 76 Torsion 7 2 4 18 179.92212 -0.00001 - 77 Torsion 7 6 1 15 179.53326 0.00000 - 78 Torsion 7 6 11 8 -175.73360 0.00002 - 79 Torsion 7 6 11 10 5.47460 0.00003 - 80 Torsion 7 13 12 9 7.72327 0.00001 - 81 Torsion 8 11 10 14 1.80596 0.00002 - 82 Torsion 9 12 5 19 -115.86647 -0.00003 - 83 Torsion 9 12 5 20 4.57952 -0.00002 - 84 Torsion 9 12 5 21 126.16529 -0.00002 - 85 Torsion 11 6 1 15 -1.00438 0.00000 - 86 Torsion 11 6 7 13 -1.98887 -0.00000 - 87 Torsion 13 7 2 16 2.85057 0.00001 - 88 Torsion 13 12 5 19 64.86670 -0.00003 - 89 Torsion 13 12 5 20 -174.68731 -0.00002 - 90 Torsion 13 12 5 21 -53.10154 -0.00002 + 33 Bend 4 2 7 120.22587 0.00002 + 34 Bend 4 2 16 121.44025 -0.00001 + 35 Bend 4 3 17 120.38029 -0.00000 + 36 Bend 5 12 9 127.60279 -0.00001 + 37 Bend 5 12 13 109.57967 0.00001 + 38 Bend 6 1 15 117.48224 0.00002 + 39 Bend 6 7 13 123.16282 -0.00002 + 40 Bend 6 11 8 124.16378 -0.00001 + 41 Bend 6 11 10 115.52985 0.00000 + 42 Bend 7 2 16 118.33385 -0.00002 + 43 Bend 7 6 11 126.39692 -0.00001 + 44 Bend 7 13 12 120.88869 0.00003 + 45 Bend 8 11 10 120.29536 0.00000 + 46 Bend 9 12 13 122.81338 -0.00000 + 47 Bend 11 10 14 108.59562 0.00001 + 48 Bend 12 5 19 108.97480 -0.00002 + 49 Bend 12 5 20 109.70587 0.00004 + 50 Bend 12 5 21 110.50849 -0.00001 + 51 Bend 19 5 20 109.96770 0.00000 + 52 Bend 19 5 21 107.54599 0.00000 + 53 Bend 20 5 21 110.10337 -0.00001 + 54 Torsion 1 3 4 2 0.48939 -0.00000 + 55 Torsion 1 3 4 18 -179.82969 0.00000 + 56 Torsion 1 6 7 2 0.83334 0.00000 + 57 Torsion 1 6 7 13 177.40900 -0.00000 + 58 Torsion 1 6 11 8 4.85651 0.00002 + 59 Torsion 1 6 11 10 -173.93535 0.00003 + 60 Torsion 2 4 3 17 -179.62785 -0.00000 + 61 Torsion 2 7 6 11 -178.56490 0.00000 + 62 Torsion 2 7 13 12 -112.86067 -0.00002 + 63 Torsion 3 1 6 7 -0.74008 -0.00001 + 64 Torsion 3 1 6 11 178.72232 -0.00001 + 65 Torsion 3 4 2 7 -0.39499 -0.00000 + 66 Torsion 3 4 2 16 179.66224 -0.00001 + 67 Torsion 4 2 7 6 -0.28022 0.00000 + 68 Torsion 4 2 7 13 -177.09376 0.00001 + 69 Torsion 4 3 1 6 0.08852 0.00001 + 70 Torsion 4 3 1 15 179.80542 -0.00000 + 71 Torsion 5 12 13 7 -172.96760 0.00001 + 72 Torsion 6 1 3 17 -179.79473 0.00001 + 73 Torsion 6 7 2 16 179.66431 0.00000 + 74 Torsion 6 7 13 12 70.40720 -0.00002 + 75 Torsion 6 11 10 14 -179.35175 0.00001 + 76 Torsion 7 2 4 18 179.92203 -0.00001 + 77 Torsion 7 6 1 15 179.53334 0.00000 + 78 Torsion 7 6 11 8 -175.73380 0.00002 + 79 Torsion 7 6 11 10 5.47434 0.00003 + 80 Torsion 7 13 12 9 7.72359 0.00001 + 81 Torsion 8 11 10 14 1.80601 0.00002 + 82 Torsion 9 12 5 19 -115.86649 -0.00003 + 83 Torsion 9 12 5 20 4.57959 -0.00002 + 84 Torsion 9 12 5 21 126.16545 -0.00002 + 85 Torsion 11 6 1 15 -1.00426 0.00000 + 86 Torsion 11 6 7 13 -1.98923 -0.00000 + 87 Torsion 13 7 2 16 2.85077 0.00001 + 88 Torsion 13 12 5 19 64.86674 -0.00003 + 89 Torsion 13 12 5 20 -174.68718 -0.00002 + 90 Torsion 13 12 5 21 -53.10132 -0.00002 91 Torsion 15 1 3 17 -0.07783 -0.00001 - 92 Torsion 16 2 4 18 -0.02077 -0.00001 + 92 Torsion 16 2 4 18 -0.02074 -0.00001 93 Torsion 17 3 4 18 0.05308 0.00000 @@ -27155,21 +27164,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 1960.5 - Time prior to 1st pass: 1960.5 + Time after variat. SCF: 1857.2 + Time prior to 1st pass: 1857.2 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -27178,20 +27187,20 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956800568 -1.43D+03 4.68D-05 1.77D-05 1979.1 - d= 0,ls=0.0,diis 2 -648.4956849499 -4.89D-06 9.41D-06 2.99D-07 1985.6 - d= 0,ls=0.0,diis 3 -648.4956849186 3.14D-08 5.98D-06 7.80D-07 1992.1 + d= 0,ls=0.0,diis 1 -648.4956800213 -1.43D+03 4.69D-05 1.78D-05 1876.0 + d= 0,ls=0.0,diis 2 -648.4956849492 -4.93D-06 9.43D-06 3.00D-07 1881.7 + d= 0,ls=0.0,diis 3 -648.4956849182 3.10D-08 5.99D-06 7.79D-07 1887.5 - Total DFT energy = -648.495684918559 - One electron energy = -2428.960190922772 - Coulomb energy = 1087.770568338428 - Exchange-Corr. energy = -86.121910364906 - Nuclear repulsion energy = 778.815848030690 + Total DFT energy = -648.495684918227 + One electron energy = -2428.958158936225 + Coulomb energy = 1087.769550122678 + Exchange-Corr. energy = -86.121908302278 + Nuclear repulsion energy = 778.814832197598 - Numeric. integr. density = 93.999972847921 + Numeric. integr. density = 93.999972840944 - Total iterative time = 31.6s + Total iterative time = 30.3s @@ -27208,37 +27217,37 @@ aspirin MO Center= -1.5D+00, 4.9D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.321273 10 O s 83 0.299497 10 O s - 92 0.209810 11 C s 65 0.199359 8 O s - 114 0.195649 13 O s 69 0.183638 8 O s - 110 0.161896 13 O s + 87 0.321285 10 O s 83 0.299509 10 O s + 92 0.209819 11 C s 65 0.199369 8 O s + 114 0.195625 13 O s 69 0.183647 8 O s + 110 0.161875 13 O s Vector 15 Occ=2.000000D+00 E=-1.114070D+00 - MO Center= -6.1D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + MO Center= -6.0D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.322515 13 O s 110 0.286904 13 O s - 74 0.214319 9 O s 78 0.208662 9 O s - 101 0.204445 12 C s 87 -0.175040 10 O s - 83 -0.162273 10 O s + 114 0.322531 13 O s 110 0.286918 13 O s + 74 0.214326 9 O s 78 0.208669 9 O s + 101 0.204452 12 C s 87 -0.175016 10 O s + 83 -0.162249 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040220D+00 + Vector 16 Occ=2.000000D+00 E=-1.040219D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353517 13 O s 74 -0.350630 9 O s - 78 -0.346984 9 O s 110 0.280065 13 O s - 104 -0.216838 12 C pz 73 0.158770 9 O s + 114 -0.353514 13 O s 74 0.350631 9 O s + 78 0.346986 9 O s 110 -0.280062 13 O s + 104 0.216839 12 C pz 73 -0.158770 9 O s Vector 17 Occ=2.000000D+00 E=-1.030232D+00 MO Center= -2.3D+00, -2.0D-01, 6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377346 8 O s 65 0.351486 8 O s + 69 0.377346 8 O s 65 0.351485 8 O s 87 -0.352054 10 O s 83 -0.297208 10 O s 94 -0.180284 11 C py 64 -0.161021 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821360D-01 + Vector 18 Occ=2.000000D+00 E=-8.821361D-01 MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -27246,523 +27255,523 @@ aspirin 56 0.172771 7 C s 11 0.169347 2 C s 20 0.166757 3 C s 29 0.167583 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919967D-01 + Vector 19 Occ=2.000000D+00 E=-7.919968D-01 MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.225937 4 C s 47 -0.220272 6 C s - 20 0.168377 3 C s 33 0.161049 4 C s + 29 0.225938 4 C s 47 -0.220273 6 C s + 20 0.168376 3 C s 33 0.161050 4 C s Vector 20 Occ=2.000000D+00 E=-7.862069D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195271 1 C s 11 -0.192054 2 C s - 38 0.179953 5 C s 42 0.161567 5 C s + 38 0.179954 5 C s 42 0.161568 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513328D-01 + Vector 21 Occ=2.000000D+00 E=-7.513329D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.261514 5 C s 42 0.240286 5 C s - 20 -0.185299 3 C s 11 0.154968 2 C s + 20 -0.185298 3 C s 11 0.154968 2 C s Vector 22 Occ=2.000000D+00 E=-6.838017D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207545 11 C s 29 0.192626 4 C s - 96 0.170911 11 C s 84 0.167551 10 O px - 85 -0.162660 10 O py + 96 0.170912 11 C s 84 0.167552 10 O px + 85 -0.162658 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471523D-01 + Vector 23 Occ=2.000000D+00 E=-6.471525D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258393 13 O py 20 -0.174308 3 C s + 112 0.258393 13 O py 20 -0.174307 3 C s - Vector 24 Occ=2.000000D+00 E=-6.139097D-01 + Vector 24 Occ=2.000000D+00 E=-6.139096D-01 MO Center= 1.3D-01, -7.3D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218969 7 C px 85 -0.176335 10 O py - 48 -0.175134 6 C px 11 0.152814 2 C s + 57 0.218968 7 C px 85 -0.176335 10 O py + 48 -0.175133 6 C px 11 0.152814 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914755D-01 + Vector 25 Occ=2.000000D+00 E=-5.914757D-01 MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192053 13 O py 85 -0.190005 10 O py - 58 -0.183358 7 C py 94 0.176374 11 C py - 48 0.151205 6 C px + 112 -0.192053 13 O py 85 0.190004 10 O py + 58 0.183357 7 C py 94 -0.176373 11 C py + 48 -0.151204 6 C px - Vector 26 Occ=2.000000D+00 E=-5.319167D-01 + Vector 26 Occ=2.000000D+00 E=-5.319169D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195514 3 C py 94 0.193823 11 C py - 13 -0.184734 2 C py 85 -0.183592 10 O py - 124 -0.161516 17 H s 6 0.150775 1 C s + 22 -0.195514 3 C py 94 -0.193822 11 C py + 13 0.184734 2 C py 85 0.183590 10 O py + 124 0.161515 17 H s 6 -0.150775 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100796D-01 + Vector 27 Occ=2.000000D+00 E=-5.100793D-01 MO Center= 2.8D-01, -7.7D-01, -1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.209917 8 O s 30 0.195513 4 C px - 57 -0.191481 7 C px 111 -0.171524 13 O px - 4 -0.165149 1 C py 12 0.159156 2 C px + 69 0.209915 8 O s 30 0.195516 4 C px + 57 -0.191483 7 C px 111 -0.171522 13 O px + 4 -0.165149 1 C py 12 0.159157 2 C px - Vector 28 Occ=2.000000D+00 E=-4.990593D-01 + Vector 28 Occ=2.000000D+00 E=-4.990591D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 0.286011 12 C py 41 0.216591 5 C pz - 76 0.209545 9 O py 40 -0.199802 5 C py - 105 0.173403 12 C s 78 -0.169257 9 O s + 76 0.209544 9 O py 40 -0.199801 5 C py + 105 0.173403 12 C s 78 -0.169258 9 O s 101 0.168815 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863710D-01 + Vector 29 Occ=2.000000D+00 E=-4.863706D-01 MO Center= 4.2D-01, -2.1D-01, -5.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202704 4 C px 51 0.162898 6 C s - 97 -0.158876 11 C px 85 -0.157013 10 O py - 126 0.156184 18 H s 102 0.154773 12 C px - 113 0.150397 13 O pz + 30 0.202703 4 C px 51 0.162897 6 C s + 97 -0.158876 11 C px 85 -0.157014 10 O py + 126 0.156184 18 H s 102 0.154770 12 C px + 113 0.150398 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.730608D-01 + Vector 30 Occ=2.000000D+00 E=-4.730609D-01 MO Center= 3.7D-01, 8.3D-01, 3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.302345 9 O s 77 0.265673 9 O pz - 113 -0.227760 13 O pz 74 0.157599 9 O s + 78 0.302341 9 O s 77 0.265670 9 O pz + 113 -0.227756 13 O pz 74 0.157597 9 O s 104 -0.151815 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.709625D-01 + Vector 31 Occ=2.000000D+00 E=-4.709627D-01 MO Center= -9.5D-01, -7.4D-01, 3.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.251934 8 O s 84 0.251633 10 O px - 87 0.213778 10 O s 67 -0.193478 8 O py - 66 -0.184189 8 O px 57 0.178726 7 C px - 21 0.162044 3 C px 12 -0.157881 2 C px - 3 -0.153954 1 C px 31 -0.152954 4 C py + 69 0.251939 8 O s 84 0.251636 10 O px + 87 0.213781 10 O s 67 -0.193484 8 O py + 66 -0.184185 8 O px 57 0.178727 7 C px + 21 0.162040 3 C px 12 -0.157883 2 C px + 3 -0.153950 1 C px 31 -0.152943 4 C py - Vector 32 Occ=2.000000D+00 E=-4.603502D-01 + Vector 32 Occ=2.000000D+00 E=-4.603503D-01 MO Center= -1.7D-01, 9.2D-01, 4.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.215346 5 C px 102 0.191747 12 C px - 75 0.164823 9 O px 86 -0.159770 10 O pz - 69 0.155927 8 O s + 39 0.215357 5 C px 102 0.191754 12 C px + 75 0.164823 9 O px 86 -0.159755 10 O pz + 69 0.155920 8 O s - Vector 33 Occ=2.000000D+00 E=-4.533518D-01 + Vector 33 Occ=2.000000D+00 E=-4.533522D-01 MO Center= -1.2D+00, 9.9D-02, 2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.271675 11 C pz 68 0.255580 8 O pz - 86 0.252761 10 O pz 90 0.161238 10 O pz - 99 0.155101 11 C pz + 95 0.271684 11 C pz 68 0.255584 8 O pz + 86 0.252768 10 O pz 90 0.161242 10 O pz + 99 0.155105 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501682D-01 + Vector 34 Occ=2.000000D+00 E=-4.501684D-01 MO Center= 5.9D-01, -8.7D-01, -2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229879 1 C py 12 0.227752 2 C px - 122 0.192894 16 H s 13 0.187977 2 C py - 3 0.174277 1 C px 120 -0.170206 15 H s - 49 -0.168295 6 C py + 4 0.229881 1 C py 12 0.227755 2 C px + 122 0.192896 16 H s 13 0.187978 2 C py + 3 0.174280 1 C px 120 -0.170208 15 H s + 49 -0.168293 6 C py - Vector 35 Occ=2.000000D+00 E=-4.184606D-01 + Vector 35 Occ=2.000000D+00 E=-4.184605D-01 MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.326636 5 C pz 130 0.255530 20 H s - 131 0.208321 20 H s 40 0.201070 5 C py - 132 -0.159231 21 H s + 41 0.326639 5 C pz 130 0.255531 20 H s + 131 0.208321 20 H s 40 0.201072 5 C py + 132 -0.159229 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089030D-01 + Vector 36 Occ=2.000000D+00 E=-4.089029D-01 MO Center= 4.6D-01, 4.3D-02, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270187 9 O pz 113 0.196861 13 O pz - 104 -0.192873 12 C pz 22 0.183622 3 C py - 81 0.151324 9 O pz + 77 0.270189 9 O pz 113 0.196861 13 O pz + 104 -0.192875 12 C pz 22 0.183622 3 C py + 81 0.151325 9 O pz Vector 37 Occ=2.000000D+00 E=-4.038627D-01 MO Center= -1.1D+00, 4.1D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281566 8 O px 84 0.279540 10 O px - 53 -0.178659 6 C py 87 0.178550 10 O s - 85 0.176617 10 O py 97 0.175395 11 C px - 70 0.169948 8 O px 93 -0.156546 11 C px - 51 -0.155147 6 C s 88 0.151388 10 O px + 66 0.281566 8 O px 84 0.279541 10 O px + 53 -0.178659 6 C py 87 0.178552 10 O s + 85 0.176619 10 O py 97 0.175397 11 C px + 70 0.169949 8 O px 93 -0.156546 11 C px + 51 -0.155148 6 C s 88 0.151388 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933920D-01 + Vector 38 Occ=2.000000D+00 E=-3.933922D-01 MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252712 13 O px 39 -0.233969 5 C px - 21 -0.218167 3 C px 30 0.202296 4 C px - 3 0.183757 1 C px 115 0.154535 13 O px - 75 0.151865 9 O px + 111 0.252713 13 O px 39 -0.233973 5 C px + 21 -0.218165 3 C px 30 0.202292 4 C px + 3 0.183755 1 C px 115 0.154535 13 O px + 75 0.151867 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835616D-01 + Vector 39 Occ=2.000000D+00 E=-3.835617D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.217010 4 C py 4 0.199625 1 C py - 22 -0.195420 3 C py 13 -0.168802 2 C py - 23 0.163572 3 C pz 124 0.163646 17 H s - 14 0.160338 2 C pz 125 0.151571 17 H s + 31 0.217010 4 C py 4 0.199624 1 C py + 22 -0.195419 3 C py 13 -0.168801 2 C py + 23 0.163573 3 C pz 124 0.163646 17 H s + 14 0.160339 2 C pz 125 0.151571 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691549D-01 + Vector 40 Occ=2.000000D+00 E=-3.691552D-01 MO Center= 2.5D-01, 2.6D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.289994 9 O px 102 0.195486 12 C px - 79 0.183752 9 O px 57 -0.180804 7 C px - 30 -0.171299 4 C px 3 -0.165799 1 C px - 21 0.160373 3 C px 39 -0.152726 5 C px + 79 0.183753 9 O px 57 -0.180806 7 C px + 30 -0.171302 4 C px 3 -0.165801 1 C px + 21 0.160376 3 C px 39 -0.152727 5 C px Vector 41 Occ=2.000000D+00 E=-3.638290D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272778 13 O pz 117 0.187657 13 O pz - 5 -0.185672 1 C pz 32 -0.185421 4 C pz - 112 -0.170497 13 O py 49 -0.158180 6 C py - 77 0.150955 9 O pz + 113 0.272779 13 O pz 117 0.187658 13 O pz + 5 -0.185672 1 C pz 32 -0.185422 4 C pz + 112 -0.170498 13 O py 49 -0.158180 6 C py + 77 0.150957 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.251010D-01 + Vector 42 Occ=2.000000D+00 E=-3.251005D-01 MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.416396 10 O pz 68 -0.366557 8 O pz - 90 0.327368 10 O pz 72 -0.258606 8 O pz - 111 0.207669 13 O px 115 0.151793 13 O px + 86 0.416410 10 O pz 68 -0.366564 8 O pz + 90 0.327378 10 O pz 72 -0.258611 8 O pz + 111 0.207638 13 O px 115 0.151771 13 O px - Vector 43 Occ=2.000000D+00 E=-3.145189D-01 + Vector 43 Occ=2.000000D+00 E=-3.145187D-01 MO Center= 3.1D-01, 7.5D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.423552 13 O px 75 -0.342090 9 O px - 115 0.313485 13 O px 79 -0.241490 9 O px - 86 -0.209528 10 O pz 90 -0.154111 10 O pz + 111 0.423571 13 O px 75 -0.342098 9 O px + 115 0.313499 13 O px 79 -0.241497 9 O px + 86 -0.209498 10 O pz 90 -0.154088 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.884717D-01 + Vector 44 Occ=2.000000D+00 E=-2.884718D-01 MO Center= -1.8D+00, -1.6D-01, 4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.435355 8 O py 71 0.287047 8 O py - 66 -0.277333 8 O px 76 -0.271135 9 O py - 51 0.253073 6 C s 85 0.202078 10 O py - 98 0.199203 11 C py 89 0.194288 10 O py - 80 -0.174893 9 O py 87 -0.173683 10 O s + 67 0.435359 8 O py 71 0.287050 8 O py + 66 -0.277339 8 O px 76 -0.271124 9 O py + 51 0.253075 6 C s 85 0.202081 10 O py + 98 0.199204 11 C py 89 0.194290 10 O py + 80 -0.174886 9 O py 87 -0.173684 10 O s - Vector 45 Occ=2.000000D+00 E=-2.847661D-01 + Vector 45 Occ=2.000000D+00 E=-2.847663D-01 MO Center= -1.6D-01, 9.5D-01, 7.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.480760 9 O py 80 0.312666 9 O py - 67 0.236882 8 O py 42 -0.201245 5 C s - 114 0.180827 13 O s 71 0.160840 8 O py - 107 0.152305 12 C py + 76 0.480769 9 O py 80 0.312672 9 O py + 67 0.236869 8 O py 42 -0.201248 5 C s + 114 0.180831 13 O s 71 0.160831 8 O py + 107 0.152308 12 C py - Vector 46 Occ=2.000000D+00 E=-2.730804D-01 + Vector 46 Occ=2.000000D+00 E=-2.730806D-01 MO Center= 3.7D-01, -1.4D+00, -1.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.316103 6 C pz 32 -0.286938 4 C pz - 14 -0.233311 2 C pz 54 0.228871 6 C pz + 14 -0.233312 2 C pz 54 0.228872 6 C pz 5 0.226964 1 C pz 68 -0.219695 8 O pz - 36 -0.203888 4 C pz 18 -0.162659 2 C pz + 36 -0.203889 4 C pz 18 -0.162659 2 C pz 72 -0.160395 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.603699D-01 + Vector 47 Occ=2.000000D+00 E=-2.603703D-01 MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293055 3 C pz 59 -0.288232 7 C pz + 23 0.293054 3 C pz 59 -0.288232 7 C pz 113 0.245581 13 O pz 14 -0.222342 2 C pz - 27 0.212387 3 C pz 117 0.199981 13 O pz + 27 0.212386 3 C pz 117 0.199981 13 O pz 5 0.195275 1 C pz 63 -0.174028 7 C pz - 18 -0.169503 2 C pz + 18 -0.169502 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.425010D-02 - MO Center= -4.0D-01, -1.0D+00, -2.2D-04, r^2= 5.1D+00 + Vector 48 Occ=0.000000D+00 E=-6.425004D-02 + MO Center= -4.0D-01, -1.0D+00, -2.3D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.324788 11 C pz 36 0.317927 4 C pz + 95 0.324786 11 C pz 36 0.317928 4 C pz 32 0.274291 4 C pz 54 0.275169 6 C pz - 68 -0.269738 8 O pz 72 -0.259086 8 O pz - 9 -0.251801 1 C pz 99 0.245395 11 C pz + 68 -0.269737 8 O pz 72 -0.259085 8 O pz + 9 -0.251802 1 C pz 99 0.245394 11 C pz 59 -0.232271 7 C pz 63 -0.231366 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.015438D-02 + Vector 49 Occ=0.000000D+00 E=-2.015451D-02 MO Center= 7.7D-01, -5.8D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378952 2 C pz 9 0.367460 1 C pz - 27 -0.330039 3 C pz 63 -0.296363 7 C pz - 102 0.296819 12 C px 14 0.285889 2 C pz - 5 0.279080 1 C pz 59 -0.278882 7 C pz - 106 0.262056 12 C px 23 -0.247965 3 C pz + 18 0.378948 2 C pz 9 0.367457 1 C pz + 27 -0.330037 3 C pz 63 -0.296360 7 C pz + 102 0.296824 12 C px 14 0.285887 2 C pz + 5 0.279077 1 C pz 59 -0.278880 7 C pz + 106 0.262060 12 C px 23 -0.247963 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.865570D-03 + Vector 50 Occ=0.000000D+00 E=-4.866694D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.471122 12 C px 106 0.397185 12 C px - 79 -0.333821 9 O px 75 -0.329554 9 O px - 129 0.327930 19 H s 133 -0.266003 21 H s - 27 0.240947 3 C pz 63 0.239643 7 C pz - 15 0.215509 2 C s 9 -0.212708 1 C pz + 102 0.471123 12 C px 106 0.397184 12 C px + 79 -0.333820 9 O px 75 -0.329555 9 O px + 129 0.327923 19 H s 133 -0.266001 21 H s + 27 0.240948 3 C pz 63 0.239645 7 C pz + 15 0.215507 2 C s 9 -0.212713 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.915645D-02 + Vector 51 Occ=0.000000D+00 E= 3.915648D-02 MO Center= -2.7D-01, -1.2D+00, -4.2D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446539 4 C pz 95 -0.433162 11 C pz - 99 -0.418184 11 C pz 54 0.328448 6 C pz - 27 -0.326067 3 C pz 18 -0.310063 2 C pz + 36 0.446538 4 C pz 95 -0.433160 11 C pz + 99 -0.418183 11 C pz 54 0.328448 6 C pz + 27 -0.326067 3 C pz 18 -0.310062 2 C pz 32 0.288006 4 C pz 72 0.269160 8 O pz - 50 0.259203 6 C pz 68 0.248105 8 O pz + 50 0.259202 6 C pz 68 0.248104 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.930513D-02 + Vector 52 Occ=0.000000D+00 E= 5.930552D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.323304 14 H s 87 -0.823243 10 O s - 96 0.506284 11 C s 52 0.440952 6 C px - 88 0.438195 10 O px 42 -0.376190 5 C s - 60 -0.369115 7 C s 129 0.368817 19 H s + 96 0.506285 11 C s 52 0.440951 6 C px + 88 0.438196 10 O px 42 -0.376186 5 C s + 60 -0.369117 7 C s 129 0.368816 19 H s 84 0.273285 10 O px 51 -0.271759 6 C s - Vector 53 Occ=0.000000D+00 E= 8.470137D-02 + Vector 53 Occ=0.000000D+00 E= 8.470110D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965172 18 H s 123 0.822436 16 H s - 33 -0.803332 4 C s 125 0.735002 17 H s - 24 -0.664522 3 C s 42 0.561752 5 C s - 121 0.498941 15 H s 15 -0.474440 2 C s - 114 0.462461 13 O s 6 -0.438419 1 C s + 127 0.965166 18 H s 123 0.822434 16 H s + 33 -0.803327 4 C s 125 0.734995 17 H s + 24 -0.664518 3 C s 42 0.561758 5 C s + 121 0.498938 15 H s 15 -0.474438 2 C s + 114 0.462468 13 O s 6 -0.438418 1 C s - Vector 54 Occ=0.000000D+00 E= 1.111572D-01 + Vector 54 Occ=0.000000D+00 E= 1.111567D-01 MO Center= 5.8D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.115699 5 C s 133 -1.097075 21 H s - 131 -0.986054 20 H s 129 -0.843348 19 H s - 105 -0.635423 12 C s 114 0.455912 13 O s - 125 -0.416017 17 H s 123 -0.396762 16 H s - 119 0.362195 14 H s 127 -0.331745 18 H s + 42 2.115690 5 C s 133 -1.097066 21 H s + 131 -0.986044 20 H s 129 -0.843346 19 H s + 105 -0.635442 12 C s 114 0.455917 13 O s + 125 -0.416022 17 H s 123 -0.396773 16 H s + 119 0.362193 14 H s 127 -0.331752 18 H s - Vector 55 Occ=0.000000D+00 E= 1.283341D-01 + Vector 55 Occ=0.000000D+00 E= 1.283336D-01 MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024534 17 H s 133 -0.848138 21 H s - 129 -0.717696 19 H s 45 -0.712382 5 C pz - 24 -0.707136 3 C s 114 -0.582348 13 O s - 131 0.549356 20 H s 42 0.507661 5 C s - 26 0.492794 3 C py 127 0.462256 18 H s + 125 1.024525 17 H s 133 -0.848146 21 H s + 129 -0.717704 19 H s 45 -0.712381 5 C pz + 24 -0.707127 3 C s 114 -0.582347 13 O s + 131 0.549340 20 H s 42 0.507683 5 C s + 26 0.492791 3 C py 127 0.462268 18 H s - Vector 56 Occ=0.000000D+00 E= 1.407705D-01 + Vector 56 Occ=0.000000D+00 E= 1.407703D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.258322 16 H s 24 0.999363 3 C s - 121 -0.943392 15 H s 15 -0.923877 2 C s - 125 -0.836601 17 H s 33 -0.644811 4 C s - 127 0.623101 18 H s 7 -0.588494 1 C px - 6 0.576589 1 C s 129 -0.482893 19 H s + 123 1.258325 16 H s 24 0.999369 3 C s + 121 -0.943387 15 H s 15 -0.923878 2 C s + 125 -0.836614 17 H s 33 -0.644800 4 C s + 127 0.623087 18 H s 7 -0.588492 1 C px + 6 0.576585 1 C s 129 -0.482893 19 H s - Vector 57 Occ=0.000000D+00 E= 1.509473D-01 + Vector 57 Occ=0.000000D+00 E= 1.509471D-01 MO Center= 4.5D-01, -8.3D-01, -2.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.729053 12 C s 131 -0.586999 20 H s - 33 0.539534 4 C s 127 -0.528212 18 H s - 54 0.515392 6 C pz 9 -0.476316 1 C pz - 44 0.460220 5 C py 121 0.441219 15 H s - 6 -0.429239 1 C s 27 0.416756 3 C pz + 105 0.729065 12 C s 131 -0.587059 20 H s + 33 0.539536 4 C s 127 -0.528208 18 H s + 54 0.515387 6 C pz 9 -0.476311 1 C pz + 44 0.460247 5 C py 121 0.441220 15 H s + 6 -0.429236 1 C s 27 0.416750 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.586724D-01 + Vector 58 Occ=0.000000D+00 E= 1.586723D-01 MO Center= 6.6D-01, 1.5D+00, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.319935 20 H s 133 -0.907681 21 H s - 6 -0.717434 1 C s 127 -0.683494 18 H s - 121 0.658603 15 H s 96 0.625328 11 C s - 44 -0.613888 5 C py 45 -0.611629 5 C pz - 43 0.578688 5 C px 15 -0.572313 2 C s + 131 1.319933 20 H s 133 -0.907665 21 H s + 6 -0.717438 1 C s 127 -0.683494 18 H s + 121 0.658611 15 H s 96 0.625333 11 C s + 44 -0.613891 5 C py 45 -0.611639 5 C pz + 43 0.578659 5 C px 15 -0.572309 2 C s - Vector 59 Occ=0.000000D+00 E= 1.673871D-01 + Vector 59 Occ=0.000000D+00 E= 1.673869D-01 MO Center= 1.7D+00, -5.5D-02, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.418517 18 H s 123 -1.117474 16 H s - 129 1.029090 19 H s 16 0.942582 2 C px - 34 -0.927653 4 C px 33 -0.855672 4 C s - 6 0.819689 1 C s 43 0.809367 5 C px - 133 -0.710114 21 H s 125 -0.681512 17 H s + 127 1.418514 18 H s 123 -1.117456 16 H s + 129 1.029108 19 H s 16 0.942573 2 C px + 34 -0.927650 4 C px 33 -0.855676 4 C s + 6 0.819687 1 C s 43 0.809382 5 C px + 133 -0.710127 21 H s 125 -0.681506 17 H s - Vector 60 Occ=0.000000D+00 E= 1.726871D-01 + Vector 60 Occ=0.000000D+00 E= 1.726869D-01 MO Center= 7.5D-01, 1.7D+00, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.153559 19 H s 133 -0.953796 21 H s - 43 0.898660 5 C px 123 0.889275 16 H s - 16 -0.682045 2 C px 131 -0.678194 20 H s - 127 -0.660780 18 H s 105 0.618121 12 C s - 125 0.600511 17 H s 44 0.593384 5 C py + 129 1.153535 19 H s 133 -0.953808 21 H s + 43 0.898666 5 C px 123 0.889294 16 H s + 16 -0.682047 2 C px 131 -0.678186 20 H s + 127 -0.660790 18 H s 105 0.618133 12 C s + 125 0.600488 17 H s 44 0.593372 5 C py - Vector 61 Occ=0.000000D+00 E= 1.835704D-01 + Vector 61 Occ=0.000000D+00 E= 1.835703D-01 MO Center= 1.4D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.420291 15 H s 125 -1.141319 17 H s - 15 -1.059776 2 C s 105 0.991449 12 C s - 60 0.976551 7 C s 24 0.915922 3 C s - 26 -0.783910 3 C py 8 0.779886 1 C py - 7 0.692894 1 C px 35 0.675741 4 C py + 121 1.420304 15 H s 125 -1.141337 17 H s + 15 -1.059757 2 C s 105 0.991431 12 C s + 60 0.976550 7 C s 24 0.915917 3 C s + 26 -0.783926 3 C py 8 0.779890 1 C py + 7 0.692905 1 C px 35 0.675739 4 C py - Vector 62 Occ=0.000000D+00 E= 2.145074D-01 + Vector 62 Occ=0.000000D+00 E= 2.145076D-01 MO Center= -9.1D-01, -1.3D-02, -2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.980230 11 C s 6 1.213243 1 C s - 105 1.130810 12 C s 52 0.877511 6 C px - 121 -0.794654 15 H s 33 -0.775416 4 C s - 51 -0.582959 6 C s 89 0.568911 10 O py - 87 -0.537954 10 O s 60 -0.503976 7 C s + 96 1.980202 11 C s 6 1.213235 1 C s + 105 1.130863 12 C s 52 0.877506 6 C px + 121 -0.794655 15 H s 33 -0.775404 4 C s + 51 -0.582951 6 C s 89 0.568896 10 O py + 87 -0.537944 10 O s 60 -0.504006 7 C s - Vector 63 Occ=0.000000D+00 E= 2.281376D-01 + Vector 63 Occ=0.000000D+00 E= 2.281373D-01 MO Center= 1.9D-02, 1.3D+00, -1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.945449 12 C s 42 -1.286005 5 C s - 96 -1.051979 11 C s 44 0.991810 5 C py - 24 -0.840961 3 C s 45 -0.705187 5 C pz - 107 0.696800 12 C py 60 -0.649417 7 C s - 51 0.616154 6 C s 15 0.535750 2 C s + 105 1.945403 12 C s 42 -1.285978 5 C s + 96 -1.052052 11 C s 44 0.991786 5 C py + 24 -0.840955 3 C s 45 -0.705176 5 C pz + 107 0.696789 12 C py 60 -0.649409 7 C s + 51 0.616172 6 C s 15 0.535744 2 C s Vector 64 Occ=0.000000D+00 E= 2.410797D-01 MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.147106 7 C s 33 -1.036822 4 C s - 16 0.983828 2 C px 51 -0.984017 6 C s - 26 0.937486 3 C py 125 0.828283 17 H s - 62 -0.732667 7 C py 17 -0.679607 2 C py - 98 -0.647353 11 C py 42 -0.606934 5 C s + 60 2.147106 7 C s 33 -1.036829 4 C s + 16 0.983826 2 C px 51 -0.984019 6 C s + 26 0.937482 3 C py 125 0.828277 17 H s + 62 -0.732660 7 C py 17 -0.679614 2 C py + 98 -0.647348 11 C py 42 -0.606972 5 C s - Vector 65 Occ=0.000000D+00 E= 2.690887D-01 + Vector 65 Occ=0.000000D+00 E= 2.690878D-01 MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.559736 12 C py 42 -1.434470 5 C s - 44 1.011003 5 C py 6 0.741460 1 C s - 53 0.735878 6 C py 78 0.719079 9 O s - 8 0.679314 1 C py 24 0.653251 3 C s - 45 -0.620663 5 C pz 108 -0.604651 12 C pz + 107 -1.559750 12 C py 42 1.434488 5 C s + 44 -1.011021 5 C py 6 -0.741410 1 C s + 53 -0.735858 6 C py 78 -0.719090 9 O s + 8 -0.679294 1 C py 24 -0.653212 3 C s + 45 0.620666 5 C pz 108 0.604666 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.807255D-01 + Vector 66 Occ=0.000000D+00 E= 2.807254D-01 MO Center= 1.2D-02, -1.2D+00, 5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.990371 4 C s 6 -1.484288 1 C s - 25 -1.415228 3 C px 96 1.123080 11 C s - 17 1.012075 2 C py 34 -0.981862 4 C px - 69 -0.897411 8 O s 97 -0.869739 11 C px - 51 0.785399 6 C s 7 -0.619779 1 C px + 33 1.990399 4 C s 6 -1.484321 1 C s + 25 -1.415240 3 C px 96 1.123108 11 C s + 17 1.012090 2 C py 34 -0.981893 4 C px + 69 -0.897428 8 O s 97 -0.869743 11 C px + 51 0.785431 6 C s 7 -0.619781 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122645D-01 + Vector 67 Occ=0.000000D+00 E= 3.122639D-01 MO Center= 5.2D-01, -2.5D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.241020 3 C s 108 1.560038 12 C pz - 78 -1.364310 9 O s 7 -1.210814 1 C px - 53 1.167508 6 C py 8 1.142694 1 C py - 26 0.982652 3 C py 34 0.921417 4 C px - 60 -0.870145 7 C s 35 0.796230 4 C py + 24 2.240997 3 C s 108 1.560057 12 C pz + 78 -1.364316 9 O s 7 -1.210801 1 C px + 53 1.167495 6 C py 8 1.142695 1 C py + 26 0.982638 3 C py 34 0.921407 4 C px + 60 -0.870122 7 C s 35 0.796209 4 C py - Vector 68 Occ=0.000000D+00 E= 3.153766D-01 + Vector 68 Occ=0.000000D+00 E= 3.153768D-01 MO Center= 8.1D-01, -1.2D+00, -3.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.524011 2 C s 35 -1.592456 4 C py - 24 -1.295396 3 C s 6 1.184214 1 C s - 97 -1.065202 11 C px 61 -0.981093 7 C px - 16 -0.974033 2 C px 52 -0.926584 6 C px - 7 0.913224 1 C px 51 -0.860780 6 C s + 15 2.524021 2 C s 35 -1.592472 4 C py + 24 -1.295437 3 C s 6 1.184202 1 C s + 97 -1.065199 11 C px 61 -0.981109 7 C px + 16 -0.974024 2 C px 52 -0.926602 6 C px + 7 0.913239 1 C px 51 -0.860780 6 C s - Vector 69 Occ=0.000000D+00 E= 3.376107D-01 + Vector 69 Occ=0.000000D+00 E= 3.376105D-01 MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.198438 7 C s 108 1.868230 12 C pz - 51 1.611640 6 C s 8 -1.543759 1 C py - 53 -1.493146 6 C py 78 -1.265577 9 O s - 6 -1.119906 1 C s 24 -0.974806 3 C s - 17 -0.921066 2 C py 116 0.891520 13 O py + 60 2.198435 7 C s 108 1.868222 12 C pz + 51 1.611602 6 C s 8 -1.543762 1 C py + 53 -1.493165 6 C py 78 -1.265564 9 O s + 6 -1.119898 1 C s 24 -0.974830 3 C s + 17 -0.921045 2 C py 116 0.891524 13 O py - Vector 70 Occ=0.000000D+00 E= 3.595198D-01 + Vector 70 Occ=0.000000D+00 E= 3.595200D-01 MO Center= -3.5D-01, -6.8D-01, -7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.907796 6 C s 97 -2.025396 11 C px - 33 -1.673724 4 C s 52 -1.483099 6 C px - 17 -1.445176 2 C py 96 -1.415167 11 C s - 61 1.127892 7 C px 53 0.899109 6 C py - 35 -0.683049 4 C py 69 -0.626822 8 O s + 51 2.907820 6 C s 97 -2.025395 11 C px + 33 -1.673732 4 C s 52 -1.483106 6 C px + 17 -1.445181 2 C py 96 -1.415172 11 C s + 61 1.127897 7 C px 53 0.899083 6 C py + 35 -0.683045 4 C py 69 -0.626812 8 O s - Vector 71 Occ=0.000000D+00 E= 3.945657D-01 + Vector 71 Occ=0.000000D+00 E= 3.945654D-01 MO Center= 1.8D-01, -1.1D+00, -3.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.268015 1 C s 60 -2.176989 7 C s - 25 1.970640 3 C px 51 1.954581 6 C s - 98 -1.344547 11 C py 35 1.298394 4 C py - 69 -1.291954 8 O s 52 1.280062 6 C px - 61 1.178778 7 C px 15 -1.084559 2 C s + 6 2.268026 1 C s 60 -2.176997 7 C s + 25 1.970640 3 C px 51 1.954579 6 C s + 98 -1.344563 11 C py 35 1.298381 4 C py + 69 -1.291963 8 O s 52 1.280057 6 C px + 61 1.178784 7 C px 15 -1.084548 2 C s - Vector 72 Occ=0.000000D+00 E= 4.924503D-01 + Vector 72 Occ=0.000000D+00 E= 4.924504D-01 MO Center= 2.8D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.449050 1 C s 53 2.339981 6 C py - 15 -2.291714 2 C s 24 -2.025612 3 C s - 33 2.010194 4 C s 8 1.760043 1 C py - 16 1.702766 2 C px 34 -1.684882 4 C px - 62 -1.673629 7 C py 26 -1.500627 3 C py + 6 2.449048 1 C s 53 2.339981 6 C py + 15 -2.291714 2 C s 24 -2.025616 3 C s + 33 2.010192 4 C s 8 1.760049 1 C py + 16 1.702767 2 C px 34 -1.684885 4 C px + 62 -1.673619 7 C py 26 -1.500629 3 C py - Vector 73 Occ=0.000000D+00 E= 4.987297D-01 + Vector 73 Occ=0.000000D+00 E= 4.987288D-01 MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.147279 6 C py 6 1.997085 1 C s - 15 -1.832097 2 C s 8 1.677175 1 C py - 24 -1.661599 3 C s 61 1.655937 7 C px - 34 -1.631735 4 C px 33 1.552156 4 C s - 16 1.478726 2 C px 26 -1.304558 3 C py + 53 2.147235 6 C py 6 1.996956 1 C s + 15 -1.831976 2 C s 8 1.677141 1 C py + 24 -1.661493 3 C s 61 1.655980 7 C px + 34 -1.631670 4 C px 33 1.552034 4 C s + 16 1.478666 2 C px 26 -1.304478 3 C py - Vector 74 Occ=0.000000D+00 E= 5.115804D-01 + Vector 74 Occ=0.000000D+00 E= 5.115784D-01 MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.526570 6 C px 6 -1.323869 1 C s - 33 -1.309976 4 C s 15 1.209478 2 C s - 60 -1.195675 7 C s 7 -1.177149 1 C px - 24 1.172911 3 C s 35 -1.118812 4 C py - 62 1.089033 7 C py 61 0.908363 7 C px + 52 1.526493 6 C px 6 -1.324018 1 C s + 33 -1.310074 4 C s 15 1.209620 2 C s + 60 -1.195676 7 C s 7 -1.177103 1 C px + 24 1.173018 3 C s 35 -1.118711 4 C py + 62 1.089074 7 C py 61 0.908148 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266338304 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -27775,13 +27784,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02720949 y = -0.01390612 z = 0.09043170 + x = -0.02721136 y = -0.01390856 z = 0.09042974 moments of inertia (a.u.) ------------------ - 2475.891768439688 89.004314303280 73.778356749823 - 89.004314303280 1587.308287744740 -40.994151024474 - 73.778356749823 -40.994151024474 3656.899899587172 + 2475.898261362173 88.990352374140 73.770872677756 + 88.990352374140 1587.317737838728 -40.994293830070 + 73.770872677756 -40.994293830070 3656.909974994117 Multipole analysis of the density --------------------------------- @@ -27790,16 +27799,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.681088 -0.309592 -0.309592 1.300272 - 1 0 1 0 0.239989 -0.538193 -0.538193 1.316374 - 1 0 0 1 -0.809657 -3.730668 -3.730668 6.651679 + 1 1 0 0 0.681082 -0.309518 -0.309518 1.300119 + 1 0 1 0 0.239987 -0.538090 -0.538090 1.316167 + 1 0 0 1 -0.809662 -3.730588 -3.730588 6.651514 - 2 2 0 0 -51.865327 -398.596508 -398.596508 745.327690 - 2 1 1 0 -6.363261 26.244468 26.244468 -58.852197 - 2 1 0 1 0.647393 21.016247 21.016247 -41.385100 - 2 0 2 0 -44.626190 -659.077988 -659.077988 1273.529785 - 2 0 1 1 -2.736876 -5.653771 -5.653771 8.570666 - 2 0 0 2 -60.448114 -83.767540 -83.767540 107.086967 + 2 2 0 0 -51.865254 -398.598197 -398.598197 745.331140 + 2 1 1 0 -6.363265 26.240750 26.240750 -58.844765 + 2 1 0 1 0.647347 21.014292 21.014292 -41.381238 + 2 0 2 0 -44.626231 -659.078941 -659.078941 1273.531650 + 2 0 1 1 -2.736892 -5.653791 -5.653791 8.570691 + 2 0 0 2 -60.448168 -83.768291 -83.768291 107.088415 Parallel integral file used 508 records with 0 large values @@ -27820,27 +27829,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32678868 -2.30808327 0.20750738 - 2 C 6.0000 1.99220933 -0.87872723 -0.37369897 - 3 C 6.0000 0.89641854 -2.97146846 0.15538966 - 4 C 6.0000 2.06179424 -2.25371162 -0.14196955 - 5 C 6.0000 0.44244289 3.47739651 -0.27645760 - 6 C 6.0000 -0.42374301 -0.92257396 -0.03379988 - 7 C 6.0000 0.76391045 -0.21797414 -0.31751874 - 8 O 8.0000 -2.79515841 -0.99738676 0.35635170 - 9 O 8.0000 0.38377238 1.84453641 1.54264869 - 10 O 8.0000 -1.89639447 0.97234201 -0.33631653 - 11 C 6.0000 -1.78768355 -0.35449097 0.02781273 - 12 C 6.0000 0.51732262 2.12336251 0.35733994 - 13 O 8.0000 0.78964513 1.15675397 -0.62699696 - 14 H 1.0000 -2.83559882 1.24505940 -0.24922463 - 15 H 1.0000 -1.24227109 -2.84163837 0.43336081 - 16 H 1.0000 2.87835200 -0.29845183 -0.60046729 - 17 H 1.0000 0.94206151 -4.03843401 0.34249186 - 18 H 1.0000 3.02060437 -2.75903982 -0.18807998 - 19 H 1.0000 -0.41474777 3.50451244 -0.95683547 - 20 H 1.0000 0.32902347 4.23873873 0.49524527 - 21 H 1.0000 1.34043697 3.67350734 -0.86969821 + 1 C 6.0000 -0.32679030 -2.30808577 0.20751033 + 2 C 6.0000 1.99220120 -0.87872215 -0.37370167 + 3 C 6.0000 0.89641958 -2.97146580 0.15539491 + 4 C 6.0000 2.06179194 -2.25370531 -0.14196719 + 5 C 6.0000 0.44245640 3.47740300 -0.27645256 + 6 C 6.0000 -0.42375029 -0.92257788 -0.03380260 + 7 C 6.0000 0.76390001 -0.21797325 -0.31752246 + 8 O 8.0000 -2.79516296 -0.99740151 0.35635272 + 9 O 8.0000 0.38380841 1.84454419 1.54265731 + 10 O 8.0000 -1.89641304 0.97232530 -0.33633688 + 11 C 6.0000 -1.78769366 -0.35450242 0.02780569 + 12 C 6.0000 0.51733665 2.12336744 0.35734301 + 13 O 8.0000 0.78962865 1.15675591 -0.62700052 + 14 H 1.0000 -2.83561937 1.24503454 -0.24924778 + 15 H 1.0000 -1.24227066 -2.84164377 0.43336504 + 16 H 1.0000 2.87834167 -0.29844431 -0.60047228 + 17 H 1.0000 0.94206706 -4.03843048 0.34250117 + 18 H 1.0000 3.02060424 -2.75902958 -0.18807625 + 19 H 1.0000 -0.41474835 3.50452839 -0.95681191 + 20 H 1.0000 0.32905904 4.23874512 0.49525422 + 21 H 1.0000 1.34044187 3.67350724 -0.86970807 Atomic Mass ----------- @@ -27850,13 +27859,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.8158480307 + Effective nuclear repulsion energy (a.u.) 778.8148321976 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3002724534 1.3163740752 6.6516794081 + 1.3001185684 1.3161666597 6.6515140582 NWChem DFT Module @@ -27869,7 +27878,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495684918559 + Total DFT energy = -648.495684918227 @@ -27890,39 +27899,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.617541 -4.361645 0.392132 -0.000135 0.000050 -0.000116 - 2 C 3.764730 -1.660554 -0.706189 -0.000065 0.000040 -0.000047 - 3 C 1.693985 -5.615261 0.293644 0.000127 0.000068 0.000009 - 4 C 3.896226 -4.258897 -0.268284 -0.000029 -0.000085 0.000037 - 5 C 0.836096 6.571327 -0.522429 0.000006 0.000036 0.000131 - 6 C -0.800758 -1.743412 -0.063873 -0.000133 -0.000121 0.000022 - 7 C 1.443581 -0.411911 -0.600023 0.000112 0.000019 -0.000008 - 8 O -5.282083 -1.884788 0.673407 0.000044 0.000002 0.000026 - 9 O 0.725225 3.485668 2.915183 0.000053 0.000025 -0.000012 - 10 O -3.583666 1.837460 -0.635546 -0.000020 -0.000116 -0.000039 - 11 C -3.378232 -0.669891 0.052558 0.000010 0.000096 0.000044 - 12 C 0.977598 4.012573 0.675275 -0.000013 -0.000076 -0.000062 - 13 O 1.492213 2.185948 -1.184852 0.000002 0.000052 0.000063 - 14 H -5.358505 2.352821 -0.470966 0.000014 0.000020 0.000005 - 15 H -2.347552 -5.369918 0.818933 0.000035 -0.000001 0.000030 - 16 H 5.439297 -0.563992 -1.134719 0.000016 0.000013 0.000011 - 17 H 1.780238 -7.631534 0.647216 -0.000018 -0.000019 -0.000001 - 18 H 5.708115 -5.213829 -0.355420 0.000007 0.000005 0.000000 - 19 H -0.783760 6.622568 -1.808157 0.000014 -0.000039 -0.000058 - 20 H 0.621764 8.010055 0.935878 -0.000051 0.000014 -0.000036 - 21 H 2.533059 6.941922 -1.643491 0.000022 0.000016 0.000002 + 1 C -0.617544 -4.361650 0.392138 -0.000135 0.000050 -0.000116 + 2 C 3.764714 -1.660544 -0.706194 -0.000065 0.000040 -0.000047 + 3 C 1.693987 -5.615256 0.293654 0.000127 0.000068 0.000009 + 4 C 3.896222 -4.258886 -0.268279 -0.000029 -0.000085 0.000037 + 5 C 0.836121 6.571339 -0.522420 0.000006 0.000036 0.000130 + 6 C -0.800772 -1.743419 -0.063878 -0.000133 -0.000121 0.000022 + 7 C 1.443562 -0.411910 -0.600030 0.000112 0.000019 -0.000009 + 8 O -5.282092 -1.884816 0.673409 0.000045 0.000003 0.000025 + 9 O 0.725293 3.485683 2.915200 0.000053 0.000025 -0.000008 + 10 O -3.583701 1.837428 -0.635585 -0.000021 -0.000116 -0.000040 + 11 C -3.378251 -0.669912 0.052545 0.000009 0.000095 0.000044 + 12 C 0.977625 4.012583 0.675280 -0.000012 -0.000075 -0.000065 + 13 O 1.492182 2.185952 -1.184859 0.000002 0.000051 0.000062 + 14 H -5.358544 2.352774 -0.471010 0.000014 0.000020 0.000005 + 15 H -2.347551 -5.369928 0.818941 0.000035 -0.000001 0.000030 + 16 H 5.439277 -0.563978 -1.134728 0.000016 0.000013 0.000011 + 17 H 1.780249 -7.631527 0.647233 -0.000018 -0.000019 -0.000001 + 18 H 5.708114 -5.213810 -0.355413 0.000007 0.000005 0.000000 + 19 H -0.783761 6.622598 -1.808112 0.000014 -0.000039 -0.000057 + 20 H 0.621831 8.010067 0.935895 -0.000051 0.000014 -0.000036 + 21 H 2.533068 6.941922 -1.643510 0.000022 0.000016 0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.57 | + | CPU | 0.07 | 15.93 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 15.93 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -648.49568492 -9.6D-07 0.00012 0.00003 0.00208 0.00751 2050.5 +@ 19 -648.49568492 -9.6D-07 0.00012 0.00003 0.00209 0.00759 2034.0 ok ok @@ -27951,82 +27960,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47880 -0.00004 16 Stretch 7 13 1.40937 0.00002 17 Stretch 8 11 1.23946 -0.00003 - 18 Stretch 9 12 1.22496 -0.00002 + 18 Stretch 9 12 1.22497 -0.00002 19 Stretch 10 11 1.38018 -0.00008 20 Stretch 10 14 0.98187 -0.00001 21 Stretch 12 13 1.40620 -0.00005 - 22 Bend 1 3 4 119.65048 0.00003 + 22 Bend 1 3 4 119.65049 0.00003 23 Bend 1 3 17 119.95679 -0.00002 - 24 Bend 1 6 7 117.88677 -0.00001 - 25 Bend 1 6 11 115.71283 0.00001 + 24 Bend 1 6 7 117.88681 -0.00001 + 25 Bend 1 6 11 115.71276 0.00001 26 Bend 2 4 3 119.89918 0.00000 - 27 Bend 2 4 18 119.72078 -0.00000 - 28 Bend 2 7 6 120.85184 -0.00001 - 29 Bend 2 7 13 115.90125 0.00001 - 30 Bend 3 1 6 121.48221 -0.00001 - 31 Bend 3 1 15 121.02789 -0.00001 - 32 Bend 3 4 18 120.37916 0.00000 - 33 Bend 4 2 7 120.22363 -0.00000 - 34 Bend 4 2 16 121.43674 0.00000 - 35 Bend 4 3 17 120.39259 -0.00000 - 36 Bend 5 12 9 127.59971 -0.00001 - 37 Bend 5 12 13 109.57785 0.00000 + 27 Bend 2 4 18 119.72077 -0.00000 + 28 Bend 2 7 6 120.85179 -0.00001 + 29 Bend 2 7 13 115.90131 0.00001 + 30 Bend 3 1 6 121.48219 -0.00001 + 31 Bend 3 1 15 121.02791 -0.00001 + 32 Bend 3 4 18 120.37917 0.00000 + 33 Bend 4 2 7 120.22365 -0.00000 + 34 Bend 4 2 16 121.43671 0.00000 + 35 Bend 4 3 17 120.39260 -0.00000 + 36 Bend 5 12 9 127.59958 -0.00001 + 37 Bend 5 12 13 109.57786 0.00000 38 Bend 6 1 15 117.48969 0.00002 - 39 Bend 6 7 13 123.16727 -0.00000 - 40 Bend 6 11 8 124.15884 -0.00002 - 41 Bend 6 11 10 115.52846 -0.00000 - 42 Bend 7 2 16 118.33962 0.00000 - 43 Bend 7 6 11 126.39828 0.00000 - 44 Bend 7 13 12 120.88042 0.00001 - 45 Bend 8 11 10 120.30154 0.00002 - 46 Bend 9 12 13 122.81888 0.00001 - 47 Bend 11 10 14 108.60003 0.00002 - 48 Bend 12 5 19 108.94884 -0.00003 - 49 Bend 12 5 20 109.71031 0.00004 - 50 Bend 12 5 21 110.52996 0.00000 - 51 Bend 19 5 20 109.95293 -0.00000 - 52 Bend 19 5 21 107.53409 -0.00001 - 53 Bend 20 5 21 110.12905 -0.00001 - 54 Torsion 1 3 4 2 0.49396 0.00000 - 55 Torsion 1 3 4 18 -179.84694 -0.00000 - 56 Torsion 1 6 7 2 0.81187 -0.00000 - 57 Torsion 1 6 7 13 177.43200 0.00000 - 58 Torsion 1 6 11 8 4.86029 0.00002 - 59 Torsion 1 6 11 10 -173.92365 0.00003 - 60 Torsion 2 4 3 17 -179.63825 -0.00000 - 61 Torsion 2 7 6 11 -178.63381 -0.00001 - 62 Torsion 2 7 13 12 -112.84782 -0.00002 - 63 Torsion 3 1 6 7 -0.68194 0.00001 - 64 Torsion 3 1 6 11 178.82285 0.00001 - 65 Torsion 3 4 2 7 -0.36355 0.00000 + 39 Bend 6 7 13 123.16726 -0.00000 + 40 Bend 6 11 8 124.15877 -0.00002 + 41 Bend 6 11 10 115.52847 -0.00000 + 42 Bend 7 2 16 118.33962 -0.00000 + 43 Bend 7 6 11 126.39831 0.00000 + 44 Bend 7 13 12 120.88057 0.00001 + 45 Bend 8 11 10 120.30159 0.00002 + 46 Bend 9 12 13 122.81899 0.00001 + 47 Bend 11 10 14 108.59987 0.00002 + 48 Bend 12 5 19 108.94888 -0.00003 + 49 Bend 12 5 20 109.71023 0.00004 + 50 Bend 12 5 21 110.52995 0.00000 + 51 Bend 19 5 20 109.95285 -0.00000 + 52 Bend 19 5 21 107.53432 -0.00001 + 53 Bend 20 5 21 110.12895 -0.00001 + 54 Torsion 1 3 4 2 0.49397 0.00000 + 55 Torsion 1 3 4 18 -179.84691 -0.00000 + 56 Torsion 1 6 7 2 0.81205 -0.00000 + 57 Torsion 1 6 7 13 177.43229 0.00000 + 58 Torsion 1 6 11 8 4.86071 0.00002 + 59 Torsion 1 6 11 10 -173.92324 0.00003 + 60 Torsion 2 4 3 17 -179.63824 -0.00000 + 61 Torsion 2 7 6 11 -178.63362 -0.00001 + 62 Torsion 2 7 13 12 -112.84610 -0.00002 + 63 Torsion 3 1 6 7 -0.68205 0.00001 + 64 Torsion 3 1 6 11 178.82273 0.00001 + 65 Torsion 3 4 2 7 -0.36349 0.00000 66 Torsion 3 4 2 16 179.67298 -0.00000 - 67 Torsion 4 2 7 6 -0.30286 -0.00000 - 68 Torsion 4 2 7 13 -177.15796 -0.00001 - 69 Torsion 4 3 1 6 0.03830 -0.00001 - 70 Torsion 4 3 1 15 179.86873 0.00001 - 71 Torsion 5 12 13 7 -172.88930 0.00002 - 72 Torsion 6 1 3 17 -179.83007 -0.00001 - 73 Torsion 6 7 2 16 179.66172 0.00001 - 74 Torsion 6 7 13 12 70.37764 -0.00002 - 75 Torsion 6 11 10 14 -179.38333 -0.00000 - 76 Torsion 7 2 4 18 179.97509 0.00001 - 77 Torsion 7 6 1 15 179.48186 -0.00001 - 78 Torsion 7 6 11 8 -175.68351 0.00002 - 79 Torsion 7 6 11 10 5.53256 0.00004 - 80 Torsion 7 13 12 9 7.74997 0.00001 - 81 Torsion 8 11 10 14 1.78216 0.00001 - 82 Torsion 9 12 5 19 -115.57811 -0.00002 - 83 Torsion 9 12 5 20 4.83655 -0.00002 - 84 Torsion 9 12 5 21 126.47144 -0.00000 - 85 Torsion 11 6 1 15 -1.01335 -0.00000 - 86 Torsion 11 6 7 13 -2.01368 -0.00000 - 87 Torsion 13 7 2 16 2.80663 -0.00000 - 88 Torsion 13 12 5 19 65.09996 -0.00004 - 89 Torsion 13 12 5 20 -174.48537 -0.00004 - 90 Torsion 13 12 5 21 -52.85048 -0.00002 - 91 Torsion 15 1 3 17 0.00036 0.00001 - 92 Torsion 16 2 4 18 0.01162 -0.00000 - 93 Torsion 17 3 4 18 0.02086 -0.00000 + 67 Torsion 4 2 7 6 -0.30302 -0.00000 + 68 Torsion 4 2 7 13 -177.15821 -0.00001 + 69 Torsion 4 3 1 6 0.03832 -0.00001 + 70 Torsion 4 3 1 15 179.86868 0.00001 + 71 Torsion 5 12 13 7 -172.88989 0.00002 + 72 Torsion 6 1 3 17 -179.83006 -0.00001 + 73 Torsion 6 7 2 16 179.66163 0.00001 + 74 Torsion 6 7 13 12 70.37926 -0.00002 + 75 Torsion 6 11 10 14 -179.38346 -0.00000 + 76 Torsion 7 2 4 18 179.97514 0.00001 + 77 Torsion 7 6 1 15 179.48182 -0.00001 + 78 Torsion 7 6 11 8 -175.68310 0.00002 + 79 Torsion 7 6 11 10 5.53295 0.00004 + 80 Torsion 7 13 12 9 7.74937 0.00001 + 81 Torsion 8 11 10 14 1.78203 0.00001 + 82 Torsion 9 12 5 19 -115.57810 -0.00002 + 83 Torsion 9 12 5 20 4.83645 -0.00002 + 84 Torsion 9 12 5 21 126.47116 -0.00000 + 85 Torsion 11 6 1 15 -1.01340 -0.00000 + 86 Torsion 11 6 7 13 -2.01338 -0.00000 + 87 Torsion 13 7 2 16 2.80644 -0.00000 + 88 Torsion 13 12 5 19 65.09997 -0.00004 + 89 Torsion 13 12 5 20 -174.48548 -0.00004 + 90 Torsion 13 12 5 21 -52.85078 -0.00002 + 91 Torsion 15 1 3 17 0.00030 0.00001 + 92 Torsion 16 2 4 18 0.01160 -0.00000 + 93 Torsion 17 3 4 18 0.02088 -0.00000 NWChem DFT Module @@ -28107,21 +28116,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 2024.4 - Time prior to 1st pass: 2024.4 + Time after variat. SCF: 1919.0 + Time prior to 1st pass: 1919.0 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -28130,20 +28139,20 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956752566 -1.43D+03 6.22D-05 3.78D-05 2042.8 - d= 0,ls=0.0,diis 2 -648.4956858020 -1.05D-05 1.09D-05 4.94D-07 2049.3 - d= 0,ls=0.0,diis 3 -648.4956858374 -3.54D-08 5.64D-06 9.61D-07 2055.8 + d= 0,ls=0.0,diis 1 -648.4956754347 -1.43D+03 6.18D-05 3.72D-05 1937.9 + d= 0,ls=0.0,diis 2 -648.4956858075 -1.04D-05 1.09D-05 4.91D-07 1943.7 + d= 0,ls=0.0,diis 3 -648.4956858394 -3.19D-08 5.69D-06 9.79D-07 1949.5 - Total DFT energy = -648.495685837408 - One electron energy = -2428.925228674757 - Coulomb energy = 1087.751805621769 - Exchange-Corr. energy = -86.121966322777 - Nuclear repulsion energy = 778.799703538358 + Total DFT energy = -648.495685839390 + One electron energy = -2428.929375865202 + Coulomb energy = 1087.753874313425 + Exchange-Corr. energy = -86.121971643137 + Nuclear repulsion energy = 778.801787355524 - Numeric. integr. density = 93.999972637409 + Numeric. integr. density = 93.999972649814 - Total iterative time = 31.4s + Total iterative time = 30.4s @@ -28160,37 +28169,37 @@ aspirin MO Center= -1.5D+00, 4.9D-01, -3.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.321567 10 O s 83 0.299771 10 O s - 92 0.209991 11 C s 65 0.199530 8 O s - 114 0.195184 13 O s 69 0.183783 8 O s - 110 0.161483 13 O s + 87 0.321544 10 O s 83 0.299749 10 O s + 92 0.209973 11 C s 65 0.199512 8 O s + 114 0.195227 13 O s 69 0.183767 8 O s + 110 0.161521 13 O s - Vector 15 Occ=2.000000D+00 E=-1.114069D+00 - MO Center= -5.6D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + Vector 15 Occ=2.000000D+00 E=-1.114070D+00 + MO Center= -5.7D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.322859 13 O s 110 0.287198 13 O s - 74 0.214434 9 O s 78 0.208786 9 O s - 101 0.204598 12 C s 87 -0.174578 10 O s - 83 -0.161822 10 O s + 114 0.322829 13 O s 110 0.287172 13 O s + 74 0.214422 9 O s 78 0.208773 9 O s + 101 0.204584 12 C s 87 -0.174622 10 O s + 83 -0.161864 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040207D+00 + Vector 16 Occ=2.000000D+00 E=-1.040208D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353427 13 O s 74 -0.350665 9 O s - 78 -0.347011 9 O s 110 0.279999 13 O s - 104 -0.216889 12 C pz 73 0.158786 9 O s + 114 -0.353433 13 O s 74 0.350663 9 O s + 78 0.347009 9 O s 110 -0.280004 13 O s + 104 0.216889 12 C pz 73 -0.158785 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030242D+00 + Vector 17 Occ=2.000000D+00 E=-1.030241D+00 MO Center= -2.3D+00, -2.0D-01, 6.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377353 8 O s 65 0.351488 8 O s + 69 0.377355 8 O s 65 0.351490 8 O s 87 -0.352029 10 O s 83 -0.297182 10 O s - 94 -0.180365 11 C py 64 -0.161023 8 O s + 94 -0.180364 11 C py 64 -0.161024 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821482D-01 + Vector 18 Occ=2.000000D+00 E=-8.821479D-01 MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -28198,523 +28207,523 @@ aspirin 56 0.172742 7 C s 11 0.169333 2 C s 20 0.166776 3 C s 29 0.167590 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920023D-01 + Vector 19 Occ=2.000000D+00 E=-7.920021D-01 MO Center= 5.9D-01, -7.7D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226070 4 C s 47 -0.220549 6 C s + 29 0.226069 4 C s 47 -0.220548 6 C s 20 0.168255 3 C s 33 0.161135 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861978D-01 + Vector 20 Occ=2.000000D+00 E=-7.861977D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.195258 1 C s 11 -0.191941 2 C s 38 0.180107 5 C s 42 0.161701 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513264D-01 + Vector 21 Occ=2.000000D+00 E=-7.513262D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261589 5 C s 42 0.240348 5 C s - 20 -0.185235 3 C s 11 0.154954 2 C s + 38 0.261588 5 C s 42 0.240347 5 C s + 20 -0.185236 3 C s 11 0.154954 2 C s - Vector 22 Occ=2.000000D+00 E=-6.838014D-01 + Vector 22 Occ=2.000000D+00 E=-6.838015D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.207586 11 C s 29 0.192612 4 C s - 96 0.170956 11 C s 84 0.167576 10 O px - 85 -0.162712 10 O py + 92 0.207585 11 C s 29 0.192612 4 C s + 96 0.170955 11 C s 84 0.167573 10 O px + 85 -0.162715 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471657D-01 + Vector 23 Occ=2.000000D+00 E=-6.471652D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.258363 13 O py 20 -0.174296 3 C s - Vector 24 Occ=2.000000D+00 E=-6.139034D-01 + Vector 24 Occ=2.000000D+00 E=-6.139035D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218973 7 C px 85 -0.176446 10 O py - 48 -0.175011 6 C px 11 0.152811 2 C s + 57 0.218974 7 C px 85 -0.176449 10 O py + 48 -0.175012 6 C px 11 0.152811 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914880D-01 + Vector 25 Occ=2.000000D+00 E=-5.914878D-01 MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192119 13 O py 85 -0.189937 10 O py - 58 -0.183415 7 C py 94 0.176351 11 C py - 48 0.151268 6 C px + 112 -0.192119 13 O py 85 0.189940 10 O py + 58 0.183415 7 C py 94 -0.176353 11 C py + 48 -0.151270 6 C px - Vector 26 Occ=2.000000D+00 E=-5.319316D-01 + Vector 26 Occ=2.000000D+00 E=-5.319313D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195515 3 C py 94 0.193954 11 C py - 13 -0.184694 2 C py 85 -0.183665 10 O py - 124 -0.161533 17 H s 6 0.150833 1 C s + 22 -0.195516 3 C py 94 -0.193956 11 C py + 13 0.184694 2 C py 85 0.183668 10 O py + 124 0.161533 17 H s 6 -0.150833 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100907D-01 + Vector 27 Occ=2.000000D+00 E=-5.100912D-01 MO Center= 2.8D-01, -7.7D-01, -1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.209968 8 O s 30 0.195546 4 C px - 57 -0.191525 7 C px 111 -0.171509 13 O px - 4 -0.165094 1 C py 12 0.159154 2 C px + 69 0.209972 8 O s 30 0.195541 4 C px + 57 -0.191521 7 C px 111 -0.171513 13 O px + 4 -0.165094 1 C py 12 0.159152 2 C px - Vector 28 Occ=2.000000D+00 E=-4.990409D-01 + Vector 28 Occ=2.000000D+00 E=-4.990411D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.286025 12 C py 41 0.216645 5 C pz - 76 0.209578 9 O py 40 -0.199820 5 C py - 105 0.173427 12 C s 78 -0.169283 9 O s + 103 0.286025 12 C py 41 0.216644 5 C pz + 76 0.209581 9 O py 40 -0.199821 5 C py + 105 0.173428 12 C s 78 -0.169282 9 O s 101 0.168834 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863649D-01 + Vector 29 Occ=2.000000D+00 E=-4.863656D-01 MO Center= 4.2D-01, -2.1D-01, -5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.202892 4 C px 51 0.163088 6 C s - 97 -0.158987 11 C px 85 -0.157147 10 O py - 126 0.156289 18 H s 102 0.154606 12 C px - 113 0.150151 13 O pz + 30 0.202895 4 C px 51 0.163091 6 C s + 97 -0.158986 11 C px 85 -0.157146 10 O py + 126 0.156288 18 H s 102 0.154611 12 C px + 113 0.150149 13 O pz - Vector 30 Occ=2.000000D+00 E=-4.730772D-01 + Vector 30 Occ=2.000000D+00 E=-4.730771D-01 MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.302329 9 O s 77 0.265591 9 O pz - 113 -0.228408 13 O pz 74 0.157531 9 O s + 78 0.302336 9 O s 77 0.265597 9 O pz + 113 -0.228416 13 O pz 74 0.157534 9 O s 104 -0.151571 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.709809D-01 + Vector 31 Occ=2.000000D+00 E=-4.709806D-01 MO Center= -9.6D-01, -7.5D-01, 3.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.252591 8 O s 84 0.251641 10 O px - 87 0.213746 10 O s 67 -0.193618 8 O py - 66 -0.185257 8 O px 57 0.177937 7 C px - 21 0.162081 3 C px 12 -0.157174 2 C px - 3 -0.154098 1 C px 31 -0.153879 4 C py + 69 0.252581 8 O s 84 0.251634 10 O px + 87 0.213739 10 O s 67 -0.193606 8 O py + 66 -0.185263 8 O px 57 0.177935 7 C px + 21 0.162089 3 C px 12 -0.157170 2 C px + 3 -0.154106 1 C px 31 -0.153902 4 C py - Vector 32 Occ=2.000000D+00 E=-4.603315D-01 + Vector 32 Occ=2.000000D+00 E=-4.603314D-01 MO Center= -1.8D-01, 9.2D-01, 4.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.215268 5 C px 102 0.191900 12 C px - 75 0.164841 9 O px 86 -0.159781 10 O pz - 69 0.156035 8 O s + 39 0.215248 5 C px 102 0.191889 12 C px + 75 0.164840 9 O px 86 -0.159808 10 O pz + 69 0.156051 8 O s - Vector 33 Occ=2.000000D+00 E=-4.533647D-01 + Vector 33 Occ=2.000000D+00 E=-4.533641D-01 MO Center= -1.2D+00, 1.0D-01, 2.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.272027 11 C pz 68 0.255477 8 O pz - 86 0.253000 10 O pz 90 0.161380 10 O pz - 99 0.155187 11 C pz + 95 0.272011 11 C pz 68 0.255470 8 O pz + 86 0.252987 10 O pz 90 0.161372 10 O pz + 99 0.155180 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501753D-01 + Vector 34 Occ=2.000000D+00 E=-4.501750D-01 MO Center= 5.9D-01, -8.7D-01, -2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229927 1 C py 12 0.227898 2 C px - 122 0.192986 16 H s 13 0.188024 2 C py - 3 0.174354 1 C px 120 -0.170247 15 H s - 49 -0.168284 6 C py + 4 0.229924 1 C py 12 0.227893 2 C px + 122 0.192983 16 H s 13 0.188023 2 C py + 3 0.174351 1 C px 120 -0.170243 15 H s + 49 -0.168287 6 C py - Vector 35 Occ=2.000000D+00 E=-4.184449D-01 + Vector 35 Occ=2.000000D+00 E=-4.184452D-01 MO Center= 4.8D-01, 2.7D+00, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.326874 5 C pz 130 0.255314 20 H s - 131 0.208144 20 H s 40 0.200865 5 C py - 132 -0.159911 21 H s + 41 0.326869 5 C pz 130 0.255314 20 H s + 131 0.208143 20 H s 40 0.200863 5 C py + 132 -0.159915 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089087D-01 + Vector 36 Occ=2.000000D+00 E=-4.089090D-01 MO Center= 4.6D-01, 4.0D-02, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270266 9 O pz 113 0.196588 13 O pz - 104 -0.192983 12 C pz 22 0.183767 3 C py - 81 0.151356 9 O pz + 77 0.270264 9 O pz 113 0.196590 13 O pz + 104 -0.192981 12 C pz 22 0.183767 3 C py + 81 0.151355 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.038659D-01 + Vector 37 Occ=2.000000D+00 E=-4.038657D-01 MO Center= -1.1D+00, 4.1D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281591 8 O px 84 0.279667 10 O px - 53 -0.178777 6 C py 87 0.178678 10 O s - 85 0.176759 10 O py 97 0.175411 11 C px - 70 0.169966 8 O px 93 -0.156648 11 C px + 66 0.281590 8 O px 84 0.279664 10 O px + 53 -0.178776 6 C py 87 0.178674 10 O s + 85 0.176755 10 O py 97 0.175407 11 C px + 70 0.169965 8 O px 93 -0.156648 11 C px 51 -0.154938 6 C s 88 0.151453 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933978D-01 + Vector 38 Occ=2.000000D+00 E=-3.933976D-01 MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252845 13 O px 39 -0.234341 5 C px - 21 -0.218086 3 C px 30 0.202199 4 C px - 3 0.183762 1 C px 115 0.154631 13 O px - 75 0.151750 9 O px + 111 0.252842 13 O px 39 -0.234333 5 C px + 21 -0.218090 3 C px 30 0.202207 4 C px + 3 0.183765 1 C px 115 0.154630 13 O px + 75 0.151747 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835498D-01 + Vector 39 Occ=2.000000D+00 E=-3.835495D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.217065 4 C py 4 0.199726 1 C py - 22 -0.195157 3 C py 13 -0.168553 2 C py - 23 0.163831 3 C pz 124 0.163574 17 H s - 14 0.160641 2 C pz 125 0.151506 17 H s + 31 0.217065 4 C py 4 0.199727 1 C py + 22 -0.195160 3 C py 13 -0.168555 2 C py + 23 0.163827 3 C pz 124 0.163574 17 H s + 14 0.160639 2 C pz 125 0.151507 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691660D-01 + Vector 40 Occ=2.000000D+00 E=-3.691654D-01 MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290080 9 O px 102 0.195614 12 C px - 79 0.183800 9 O px 57 -0.180847 7 C px - 30 -0.171279 4 C px 3 -0.165855 1 C px - 21 0.160511 3 C px 39 -0.152807 5 C px + 75 0.290082 9 O px 102 0.195615 12 C px + 79 0.183801 9 O px 57 -0.180842 7 C px + 30 -0.171273 4 C px 3 -0.165848 1 C px + 21 0.160503 3 C px 39 -0.152805 5 C px Vector 41 Occ=2.000000D+00 E=-3.638474D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272738 13 O pz 117 0.187636 13 O pz - 5 -0.185752 1 C pz 32 -0.185442 4 C pz - 112 -0.170564 13 O py 49 -0.158001 6 C py - 77 0.150969 9 O pz + 113 0.272736 13 O pz 117 0.187635 13 O pz + 5 -0.185750 1 C pz 32 -0.185440 4 C pz + 112 -0.170562 13 O py 49 -0.158002 6 C py + 77 0.150965 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.251153D-01 + Vector 42 Occ=2.000000D+00 E=-3.251160D-01 MO Center= -1.7D+00, 1.8D-01, -5.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.417066 10 O pz 68 -0.366884 8 O pz - 90 0.327869 10 O pz 72 -0.258837 8 O pz - 111 0.206818 13 O px 115 0.151209 13 O px + 86 0.417040 10 O pz 68 -0.366871 8 O pz + 90 0.327851 10 O pz 72 -0.258827 8 O pz + 111 0.206875 13 O px 115 0.151250 13 O px - Vector 43 Occ=2.000000D+00 E=-3.144854D-01 + Vector 43 Occ=2.000000D+00 E=-3.144857D-01 MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.424235 13 O px 75 -0.342332 9 O px - 115 0.314014 13 O px 79 -0.241703 9 O px - 86 -0.208815 10 O pz 90 -0.153535 10 O pz + 111 0.424202 13 O px 75 -0.342317 9 O px + 115 0.313988 13 O px 79 -0.241690 9 O px + 86 -0.208871 10 O pz 90 -0.153579 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.884713D-01 + Vector 44 Occ=2.000000D+00 E=-2.884711D-01 MO Center= -1.8D+00, -1.6D-01, 4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.435926 8 O py 71 0.287438 8 O py - 66 -0.277589 8 O px 76 -0.270204 9 O py - 51 0.253241 6 C s 85 0.202395 10 O py - 98 0.199459 11 C py 89 0.194583 10 O py - 80 -0.174291 9 O py 87 -0.173861 10 O s + 67 0.435911 8 O py 71 0.287428 8 O py + 66 -0.277572 8 O px 76 -0.270241 9 O py + 51 0.253234 6 C s 85 0.202385 10 O py + 98 0.199454 11 C py 89 0.194575 10 O py + 80 -0.174315 9 O py 87 -0.173855 10 O s - Vector 45 Occ=2.000000D+00 E=-2.847560D-01 + Vector 45 Occ=2.000000D+00 E=-2.847558D-01 MO Center= -1.6D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.481395 9 O py 80 0.313061 9 O py - 67 0.236132 8 O py 42 -0.201461 5 C s - 114 0.181214 13 O s 71 0.160322 8 O py - 107 0.152528 12 C py + 76 0.481370 9 O py 80 0.313045 9 O py + 67 0.236170 8 O py 42 -0.201453 5 C s + 114 0.181202 13 O s 71 0.160347 8 O py + 107 0.152518 12 C py - Vector 46 Occ=2.000000D+00 E=-2.731055D-01 + Vector 46 Occ=2.000000D+00 E=-2.731052D-01 MO Center= 3.7D-01, -1.4D+00, -2.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316247 6 C pz 32 -0.287068 4 C pz - 14 -0.233441 2 C pz 54 0.229012 6 C pz - 5 0.227009 1 C pz 68 -0.219738 8 O pz - 36 -0.203968 4 C pz 18 -0.162741 2 C pz + 50 0.316245 6 C pz 32 -0.287066 4 C pz + 14 -0.233440 2 C pz 54 0.229011 6 C pz + 5 0.227009 1 C pz 68 -0.219739 8 O pz + 36 -0.203967 4 C pz 18 -0.162741 2 C pz 72 -0.160445 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.603975D-01 + Vector 47 Occ=2.000000D+00 E=-2.603968D-01 MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293053 3 C pz 59 -0.288268 7 C pz + 23 0.293055 3 C pz 59 -0.288268 7 C pz 113 0.245567 13 O pz 14 -0.222338 2 C pz - 27 0.212417 3 C pz 117 0.199981 13 O pz + 27 0.212418 3 C pz 117 0.199981 13 O pz 5 0.195340 1 C pz 63 -0.174014 7 C pz 18 -0.169550 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.426223D-02 + Vector 48 Occ=0.000000D+00 E=-6.426238D-02 MO Center= -4.0D-01, -1.0D+00, -1.1D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.324963 11 C pz 36 0.317887 4 C pz - 32 0.274296 4 C pz 54 0.275311 6 C pz - 68 -0.269905 8 O pz 72 -0.259275 8 O pz - 9 -0.251703 1 C pz 99 0.245445 11 C pz - 59 -0.232286 7 C pz 63 -0.231365 7 C pz + 95 0.324966 11 C pz 36 0.317887 4 C pz + 32 0.274296 4 C pz 54 0.275312 6 C pz + 68 -0.269908 8 O pz 72 -0.259277 8 O pz + 9 -0.251703 1 C pz 99 0.245446 11 C pz + 59 -0.232285 7 C pz 63 -0.231364 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.015243D-02 + Vector 49 Occ=0.000000D+00 E=-2.015214D-02 MO Center= 7.8D-01, -5.8D-01, 8.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378977 2 C pz 9 0.367527 1 C pz - 27 -0.330316 3 C pz 63 -0.296711 7 C pz - 102 0.296300 12 C px 14 0.285957 2 C pz - 5 0.279149 1 C pz 59 -0.279188 7 C pz - 106 0.261579 12 C px 23 -0.248183 3 C pz + 18 0.378982 2 C pz 9 0.367533 1 C pz + 27 -0.330319 3 C pz 63 -0.296714 7 C pz + 102 0.296293 12 C px 14 0.285960 2 C pz + 5 0.279153 1 C pz 59 -0.279190 7 C pz + 106 0.261574 12 C px 23 -0.248186 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.893314D-03 + Vector 50 Occ=0.000000D+00 E=-4.891354D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.471618 12 C px 106 0.397630 12 C px - 79 -0.334187 9 O px 75 -0.329886 9 O px - 129 0.328625 19 H s 133 -0.265091 21 H s - 27 0.240478 3 C pz 63 0.239200 7 C pz - 15 0.215710 2 C s 9 -0.212322 1 C pz + 102 0.471617 12 C px 106 0.397631 12 C px + 79 -0.334188 9 O px 75 -0.329885 9 O px + 129 0.328635 19 H s 133 -0.265093 21 H s + 27 0.240478 3 C pz 63 0.239197 7 C pz + 15 0.215712 2 C s 9 -0.212315 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.915163D-02 + Vector 51 Occ=0.000000D+00 E= 3.915180D-02 MO Center= -2.7D-01, -1.2D+00, -5.0D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446726 4 C pz 95 -0.433462 11 C pz - 99 -0.418452 11 C pz 54 0.328365 6 C pz - 27 -0.326254 3 C pz 18 -0.310067 2 C pz - 32 0.288112 4 C pz 72 0.269332 8 O pz - 50 0.259268 6 C pz 68 0.248247 8 O pz + 36 0.446728 4 C pz 95 -0.433467 11 C pz + 99 -0.418455 11 C pz 54 0.328364 6 C pz + 27 -0.326255 3 C pz 18 -0.310068 2 C pz + 32 0.288113 4 C pz 72 0.269334 8 O pz + 50 0.259268 6 C pz 68 0.248248 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.926846D-02 + Vector 52 Occ=0.000000D+00 E= 5.926762D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.323198 14 H s 87 -0.823245 10 O s - 96 0.506427 11 C s 52 0.441142 6 C px - 88 0.438119 10 O px 42 -0.376686 5 C s - 60 -0.369415 7 C s 129 0.369672 19 H s - 84 0.273250 10 O px 51 -0.271760 6 C s + 119 1.323197 14 H s 87 -0.823245 10 O s + 96 0.506424 11 C s 52 0.441146 6 C px + 88 0.438117 10 O px 42 -0.376697 5 C s + 60 -0.369412 7 C s 129 0.369675 19 H s + 84 0.273250 10 O px 51 -0.271759 6 C s - Vector 53 Occ=0.000000D+00 E= 8.469454D-02 + Vector 53 Occ=0.000000D+00 E= 8.469516D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965027 18 H s 123 0.822607 16 H s - 33 -0.803258 4 C s 125 0.734985 17 H s - 24 -0.664587 3 C s 42 0.561731 5 C s - 121 0.499122 15 H s 15 -0.474525 2 C s - 114 0.462478 13 O s 6 -0.438516 1 C s + 127 0.965043 18 H s 123 0.822613 16 H s + 33 -0.803271 4 C s 125 0.735004 17 H s + 24 -0.664597 3 C s 42 0.561716 5 C s + 121 0.499128 15 H s 15 -0.474530 2 C s + 114 0.462462 13 O s 6 -0.438517 1 C s - Vector 54 Occ=0.000000D+00 E= 1.111895D-01 + Vector 54 Occ=0.000000D+00 E= 1.111906D-01 MO Center= 5.7D-01, 2.8D+00, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.115042 5 C s 133 -1.095095 21 H s - 131 -0.986831 20 H s 129 -0.843535 19 H s - 105 -0.635532 12 C s 114 0.456378 13 O s - 125 -0.416883 17 H s 123 -0.396506 16 H s - 119 0.362651 14 H s 127 -0.332249 18 H s + 42 2.115061 5 C s 133 -1.095111 21 H s + 131 -0.986854 20 H s 129 -0.843537 19 H s + 105 -0.635496 12 C s 114 0.456367 13 O s + 125 -0.416870 17 H s 123 -0.396482 16 H s + 119 0.362656 14 H s 127 -0.332232 18 H s - Vector 55 Occ=0.000000D+00 E= 1.283468D-01 + Vector 55 Occ=0.000000D+00 E= 1.283479D-01 MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024823 17 H s 133 -0.850272 21 H s - 129 -0.716629 19 H s 45 -0.712259 5 C pz - 24 -0.707421 3 C s 114 -0.582105 13 O s - 131 0.547114 20 H s 42 0.509812 5 C s - 26 0.493109 3 C py 127 0.461433 18 H s + 125 1.024837 17 H s 133 -0.850260 21 H s + 129 -0.716610 19 H s 45 -0.712264 5 C pz + 24 -0.707438 3 C s 114 -0.582106 13 O s + 131 0.547152 20 H s 42 0.509764 5 C s + 26 0.493114 3 C py 127 0.461404 18 H s - Vector 56 Occ=0.000000D+00 E= 1.407669D-01 + Vector 56 Occ=0.000000D+00 E= 1.407674D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.258688 16 H s 24 0.999375 3 C s - 121 -0.944280 15 H s 15 -0.924039 2 C s - 125 -0.835883 17 H s 33 -0.645759 4 C s - 127 0.623867 18 H s 7 -0.588936 1 C px - 6 0.577462 1 C s 129 -0.481354 19 H s + 123 1.258682 16 H s 24 0.999363 3 C s + 121 -0.944283 15 H s 15 -0.924039 2 C s + 125 -0.835863 17 H s 33 -0.645774 4 C s + 127 0.623890 18 H s 7 -0.588938 1 C px + 6 0.577468 1 C s 129 -0.481356 19 H s - Vector 57 Occ=0.000000D+00 E= 1.509456D-01 + Vector 57 Occ=0.000000D+00 E= 1.509458D-01 MO Center= 4.5D-01, -8.3D-01, -2.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.728958 12 C s 131 -0.587090 20 H s - 33 0.537929 4 C s 127 -0.529476 18 H s - 54 0.515372 6 C pz 9 -0.475982 1 C pz - 44 0.460282 5 C py 121 0.438527 15 H s - 6 -0.428008 1 C s 27 0.416607 3 C pz + 105 0.728938 12 C s 131 -0.586971 20 H s + 33 0.537927 4 C s 127 -0.529484 18 H s + 54 0.515382 6 C pz 9 -0.475991 1 C pz + 44 0.460231 5 C py 121 0.438530 15 H s + 6 -0.428015 1 C s 27 0.416619 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.586408D-01 + Vector 58 Occ=0.000000D+00 E= 1.586411D-01 MO Center= 6.6D-01, 1.5D+00, 9.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.319132 20 H s 133 -0.912699 21 H s - 6 -0.713968 1 C s 127 -0.679770 18 H s - 121 0.655804 15 H s 96 0.625411 11 C s - 44 -0.613559 5 C py 45 -0.614296 5 C pz - 43 0.579280 5 C px 15 -0.572169 2 C s + 131 1.319130 20 H s 133 -0.912732 21 H s + 6 -0.713963 1 C s 127 -0.679766 18 H s + 121 0.655795 15 H s 96 0.625402 11 C s + 44 -0.613555 5 C py 45 -0.614275 5 C pz + 43 0.579338 5 C px 15 -0.572172 2 C s - Vector 59 Occ=0.000000D+00 E= 1.674004D-01 + Vector 59 Occ=0.000000D+00 E= 1.674008D-01 MO Center= 1.7D+00, -6.7D-02, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.421585 18 H s 123 -1.120450 16 H s - 129 1.027032 19 H s 16 0.944277 2 C px - 34 -0.929506 4 C px 33 -0.858426 4 C s - 6 0.822862 1 C s 43 0.807080 5 C px - 133 -0.706412 21 H s 125 -0.681200 17 H s + 127 1.421608 18 H s 123 -1.120501 16 H s + 129 1.026976 19 H s 16 0.944309 2 C px + 34 -0.929524 4 C px 33 -0.858428 4 C s + 6 0.822871 1 C s 43 0.807032 5 C px + 133 -0.706364 21 H s 125 -0.681229 17 H s - Vector 60 Occ=0.000000D+00 E= 1.727110D-01 + Vector 60 Occ=0.000000D+00 E= 1.727115D-01 MO Center= 7.4D-01, 1.7D+00, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.154152 19 H s 133 -0.952581 21 H s - 43 0.900185 5 C px 123 0.885817 16 H s - 16 -0.680382 2 C px 131 -0.681078 20 H s - 127 -0.657853 18 H s 105 0.618296 12 C s - 125 0.599658 17 H s 44 0.593576 5 C py + 129 1.154217 19 H s 133 -0.952570 21 H s + 43 0.900190 5 C px 123 0.885756 16 H s + 16 -0.680360 2 C px 131 -0.681091 20 H s + 127 -0.657807 18 H s 105 0.618270 12 C s + 125 0.599695 17 H s 44 0.593596 5 C py - Vector 61 Occ=0.000000D+00 E= 1.835721D-01 + Vector 61 Occ=0.000000D+00 E= 1.835724D-01 MO Center= 1.3D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.421915 15 H s 125 -1.141640 17 H s - 15 -1.059023 2 C s 105 0.990849 12 C s - 60 0.976667 7 C s 24 0.915465 3 C s - 26 -0.784234 3 C py 8 0.780280 1 C py - 7 0.693583 1 C px 35 0.675231 4 C py + 121 1.421892 15 H s 125 -1.141596 17 H s + 15 -1.059061 2 C s 105 0.990886 12 C s + 60 0.976663 7 C s 24 0.915470 3 C s + 26 -0.784197 3 C py 8 0.780268 1 C py + 7 0.693562 1 C px 35 0.675234 4 C py - Vector 62 Occ=0.000000D+00 E= 2.145123D-01 + Vector 62 Occ=0.000000D+00 E= 2.145124D-01 MO Center= -9.1D-01, -1.3D-02, -2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.981191 11 C s 6 1.213424 1 C s - 105 1.127348 12 C s 52 0.877245 6 C px - 121 -0.793282 15 H s 33 -0.775795 4 C s - 51 -0.583783 6 C s 89 0.569689 10 O py - 87 -0.538609 10 O s 60 -0.503218 7 C s + 96 1.981235 11 C s 6 1.213436 1 C s + 105 1.127266 12 C s 52 0.877253 6 C px + 121 -0.793270 15 H s 33 -0.775812 4 C s + 51 -0.583794 6 C s 89 0.569716 10 O py + 87 -0.538626 10 O s 60 -0.503174 7 C s - Vector 63 Occ=0.000000D+00 E= 2.280897D-01 + Vector 63 Occ=0.000000D+00 E= 2.280903D-01 MO Center= 2.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.947524 12 C s 42 -1.286059 5 C s - 96 -1.048523 11 C s 44 0.991891 5 C py - 24 -0.841346 3 C s 45 -0.705786 5 C pz - 107 0.696381 12 C py 60 -0.650753 7 C s - 51 0.614514 6 C s 15 0.537300 2 C s + 105 1.947595 12 C s 42 -1.286116 5 C s + 96 -1.048400 11 C s 44 0.991936 5 C py + 24 -0.841358 3 C s 45 -0.705802 5 C pz + 107 0.696409 12 C py 60 -0.650741 7 C s + 51 0.614477 6 C s 15 0.537308 2 C s - Vector 64 Occ=0.000000D+00 E= 2.410396D-01 + Vector 64 Occ=0.000000D+00 E= 2.410398D-01 MO Center= 1.4D-01, -6.9D-01, -7.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.146741 7 C s 33 -1.036699 4 C s - 16 0.983944 2 C px 51 -0.984199 6 C s - 26 0.937164 3 C py 125 0.828481 17 H s - 62 -0.732221 7 C py 17 -0.679655 2 C py - 98 -0.647778 11 C py 42 -0.607204 5 C s + 60 2.146748 7 C s 33 -1.036698 4 C s + 16 0.983948 2 C px 51 -0.984201 6 C s + 26 0.937178 3 C py 125 0.828494 17 H s + 62 -0.732232 7 C py 17 -0.679649 2 C py + 98 -0.647785 11 C py 42 -0.607124 5 C s - Vector 65 Occ=0.000000D+00 E= 2.690680D-01 + Vector 65 Occ=0.000000D+00 E= 2.690695D-01 MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.560108 12 C py 42 -1.434940 5 C s - 44 1.011404 5 C py 6 0.740426 1 C s - 53 0.735315 6 C py 78 0.720001 9 O s - 8 0.678057 1 C py 24 0.652982 3 C s - 45 -0.620375 5 C pz 108 -0.605170 12 C pz + 107 -1.560079 12 C py 42 1.434907 5 C s + 44 -1.011371 5 C py 6 -0.740521 1 C s + 53 -0.735357 6 C py 78 -0.719975 9 O s + 8 -0.678097 1 C py 24 -0.653059 3 C s + 45 0.620369 5 C pz 108 0.605137 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.807171D-01 + Vector 66 Occ=0.000000D+00 E= 2.807174D-01 MO Center= 1.3D-02, -1.2D+00, 4.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.991389 4 C s 6 -1.484629 1 C s - 25 -1.415516 3 C px 96 1.122954 11 C s - 17 1.012884 2 C py 34 -0.982261 4 C px - 69 -0.896988 8 O s 97 -0.869374 11 C px - 51 0.786664 6 C s 7 -0.620687 1 C px + 33 1.991333 4 C s 6 -1.484563 1 C s + 25 -1.415489 3 C px 96 1.122914 11 C s + 17 1.012851 2 C py 34 -0.982205 4 C px + 69 -0.896960 8 O s 97 -0.869366 11 C px + 51 0.786605 6 C s 7 -0.620679 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122615D-01 + Vector 67 Occ=0.000000D+00 E= 3.122626D-01 MO Center= 5.3D-01, -2.6D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.247579 3 C s 108 1.556933 12 C pz - 78 -1.361410 9 O s 7 -1.214817 1 C px - 53 1.165172 6 C py 8 1.139552 1 C py - 26 0.985654 3 C py 34 0.922995 4 C px - 60 -0.867490 7 C s 35 0.803607 4 C py + 24 2.247592 3 C s 108 1.556916 12 C pz + 78 -1.361411 9 O s 7 -1.214828 1 C px + 53 1.165197 6 C py 8 1.139560 1 C py + 26 0.985662 3 C py 34 0.922999 4 C px + 60 -0.867547 7 C s 35 0.803621 4 C py - Vector 68 Occ=0.000000D+00 E= 3.154054D-01 + Vector 68 Occ=0.000000D+00 E= 3.154052D-01 MO Center= 8.1D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.521757 2 C s 35 -1.588141 4 C py - 24 -1.284222 3 C s 6 1.186043 1 C s - 97 -1.069893 11 C px 61 -0.981800 7 C px - 16 -0.976424 2 C px 52 -0.927642 6 C px - 7 0.907026 1 C px 51 -0.864146 6 C s + 15 2.521750 2 C s 35 -1.588127 4 C py + 24 -1.284184 3 C s 6 1.186072 1 C s + 97 -1.069896 11 C px 61 -0.981771 7 C px + 16 -0.976435 2 C px 52 -0.927610 6 C px + 7 0.907019 1 C px 51 -0.864139 6 C s - Vector 69 Occ=0.000000D+00 E= 3.375876D-01 + Vector 69 Occ=0.000000D+00 E= 3.375879D-01 MO Center= 3.7D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.197872 7 C s 108 1.869514 12 C pz - 51 1.609191 6 C s 8 -1.542681 1 C py - 53 -1.493424 6 C py 78 -1.266521 9 O s - 6 -1.119007 1 C s 24 -0.977507 3 C s - 17 -0.920577 2 C py 116 0.891688 13 O py + 60 2.197879 7 C s 108 1.869527 12 C pz + 51 1.609261 6 C s 8 -1.542676 1 C py + 53 -1.493384 6 C py 78 -1.266543 9 O s + 6 -1.119006 1 C s 24 -0.977468 3 C s + 17 -0.920620 2 C py 116 0.891681 13 O py - Vector 70 Occ=0.000000D+00 E= 3.594824D-01 + Vector 70 Occ=0.000000D+00 E= 3.594827D-01 MO Center= -3.5D-01, -6.8D-01, -7.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.907829 6 C s 97 -2.023782 11 C px - 33 -1.674106 4 C s 52 -1.482320 6 C px - 17 -1.445546 2 C py 96 -1.414358 11 C s - 61 1.128175 7 C px 53 0.897374 6 C py - 35 -0.682732 4 C py 69 -0.625790 8 O s + 51 2.907795 6 C s 97 -2.023793 11 C px + 33 -1.674086 4 C s 52 -1.482310 6 C px + 17 -1.445528 2 C py 96 -1.414359 11 C s + 61 1.128167 7 C px 53 0.897439 6 C py + 35 -0.682731 4 C py 69 -0.625809 8 O s - Vector 71 Occ=0.000000D+00 E= 3.945209D-01 + Vector 71 Occ=0.000000D+00 E= 3.945218D-01 MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.267744 1 C s 60 -2.176702 7 C s - 25 1.971026 3 C px 51 1.955632 6 C s - 98 -1.344731 11 C py 35 1.297763 4 C py - 69 -1.291949 8 O s 52 1.279689 6 C px - 61 1.179328 7 C px 15 -1.084326 2 C s + 6 2.267731 1 C s 60 -2.176705 7 C s + 25 1.971028 3 C px 51 1.955625 6 C s + 98 -1.344707 11 C py 35 1.297791 4 C py + 69 -1.291931 8 O s 52 1.279705 6 C px + 61 1.179317 7 C px 15 -1.084344 2 C s - Vector 72 Occ=0.000000D+00 E= 4.924011D-01 + Vector 72 Occ=0.000000D+00 E= 4.924008D-01 MO Center= 2.8D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.449846 1 C s 53 2.337258 6 C py - 15 -2.291520 2 C s 24 -2.026315 3 C s - 33 2.011243 4 C s 8 1.758186 1 C py - 16 1.701624 2 C px 34 -1.684309 4 C px - 62 -1.674108 7 C py 26 -1.500926 3 C py + 6 2.449836 1 C s 53 2.337245 6 C py + 15 -2.291515 2 C s 24 -2.026302 3 C s + 33 2.011238 4 C s 8 1.758158 1 C py + 16 1.701614 2 C px 34 -1.684295 4 C px + 62 -1.674122 7 C py 26 -1.500916 3 C py - Vector 73 Occ=0.000000D+00 E= 4.987535D-01 + Vector 73 Occ=0.000000D+00 E= 4.987554D-01 MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.150432 6 C py 6 1.996108 1 C s - 15 -1.830238 2 C s 8 1.679625 1 C py - 24 -1.660159 3 C s 61 1.661429 7 C px - 34 -1.632534 4 C px 33 1.550097 4 C s - 16 1.479186 2 C px 26 -1.303677 3 C py + 53 2.150529 6 C py 6 1.996368 1 C s + 15 -1.830490 2 C s 8 1.679697 1 C py + 24 -1.660379 3 C s 61 1.661358 7 C px + 34 -1.632671 4 C px 33 1.550345 4 C s + 16 1.479314 2 C px 26 -1.303841 3 C py - Vector 74 Occ=0.000000D+00 E= 5.115640D-01 + Vector 74 Occ=0.000000D+00 E= 5.115681D-01 MO Center= 2.4D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.520326 6 C px 6 -1.322965 1 C s - 33 -1.307787 4 C s 15 1.208136 2 C s - 60 -1.193397 7 C s 7 -1.173527 1 C px - 24 1.171302 3 C s 35 -1.114142 4 C py - 62 1.084672 7 C py 61 0.902486 7 C px + 52 1.520494 6 C px 6 -1.322703 1 C s + 33 -1.307620 4 C s 15 1.207886 2 C s + 60 -1.193410 7 C s 7 -1.173635 1 C px + 24 1.171117 3 C s 35 -1.114355 4 C py + 62 1.084610 7 C py 61 0.902906 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266338304 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -28727,13 +28736,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02684963 y = -0.01402845 z = 0.08974438 + x = -0.02684440 y = -0.01402381 z = 0.08974718 moments of inertia (a.u.) ------------------ - 2475.676975936318 88.540350045161 72.984444822599 - 88.540350045161 1587.581699442268 -41.083359151468 - 72.984444822599 -41.083359151468 3657.142150406478 + 2475.663378792672 88.566955647952 72.996844958281 + 88.566955647952 1587.562814939926 -41.082789585825 + 72.996844958281 -41.082789585825 3657.120947010328 Multipole analysis of the density --------------------------------- @@ -28742,22 +28751,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.679534 -0.325462 -0.325462 1.330457 - 1 0 1 0 0.239318 -0.533428 -0.533428 1.306175 - 1 0 0 1 -0.807861 -3.701224 -3.701224 6.594588 + 1 1 0 0 0.679541 -0.325675 -0.325675 1.330891 + 1 0 1 0 0.239327 -0.533621 -0.533621 1.306569 + 1 0 0 1 -0.807854 -3.701339 -3.701339 6.594824 - 2 2 0 0 -51.864616 -398.687890 -398.687890 745.511165 - 2 1 1 0 -6.371709 26.129489 26.129489 -58.630687 - 2 1 0 1 0.637894 20.800981 20.800981 -40.964069 - 2 0 2 0 -44.629956 -659.043219 -659.043219 1273.456482 - 2 0 1 1 -2.742543 -5.674393 -5.674393 8.606243 - 2 0 0 2 -60.444580 -83.735363 -83.735363 107.026147 + 2 2 0 0 -51.864786 -398.684461 -398.684461 745.504137 + 2 1 1 0 -6.371726 26.136598 26.136598 -58.644921 + 2 1 0 1 0.637940 20.804206 20.804206 -40.970472 + 2 0 2 0 -44.629879 -659.041074 -659.041074 1273.452269 + 2 0 1 1 -2.742524 -5.674292 -5.674292 8.606060 + 2 0 0 2 -60.444491 -83.733912 -83.733912 107.023333 Parallel integral file used 508 records with 0 large values Line search: - step= 1.00 grad=-1.2D-06 hess= 3.1D-07 energy= -648.495686 mode=accept + step= 1.00 grad=-1.2D-06 hess= 3.0D-07 energy= -648.495686 mode=accept new step= 1.00 predicted energy= -648.495686 -------- @@ -28772,27 +28781,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32695915 -2.30820053 0.20623444 - 2 C 6.0000 1.99218208 -0.87864349 -0.37354210 - 3 C 6.0000 0.89644503 -2.97133242 0.15591791 - 4 C 6.0000 2.06186031 -2.25344770 -0.14074568 - 5 C 6.0000 0.44231248 3.47732478 -0.27624622 - 6 C 6.0000 -0.42398658 -0.92276978 -0.03518479 - 7 C 6.0000 0.76372191 -0.21803640 -0.31844587 - 8 O 8.0000 -2.79562254 -0.99792287 0.35384636 - 9 O 8.0000 0.38657093 1.84404702 1.54261821 - 10 O 8.0000 -1.89641969 0.97284523 -0.33528877 - 11 C 6.0000 -1.78795285 -0.35463920 0.02664830 - 12 C 6.0000 0.51856444 2.12313021 0.35718123 - 13 O 8.0000 0.78940005 1.15675085 -0.62781360 - 14 H 1.0000 -2.83578425 1.24519043 -0.24869930 - 15 H 1.0000 -1.24240901 -2.84174236 0.43237736 - 16 H 1.0000 2.87839254 -0.29846243 -0.60019306 - 17 H 1.0000 0.94200003 -4.03815014 0.34364318 - 18 H 1.0000 3.02095641 -2.75832802 -0.18521051 - 19 H 1.0000 -0.41839875 3.50547855 -0.95217491 - 20 H 1.0000 0.33331052 4.23858508 0.49619628 - 21 H 1.0000 1.33742418 3.67255206 -0.87403422 + 1 C 6.0000 -0.32695619 -2.30819594 0.20623019 + 2 C 6.0000 1.99219747 -0.87865329 -0.37353574 + 3 C 6.0000 0.89644290 -2.97133712 0.15590874 + 4 C 6.0000 2.06186485 -2.25345927 -0.14074887 + 5 C 6.0000 0.44228374 3.47731136 -0.27625639 + 6 C 6.0000 -0.42397233 -0.92276219 -0.03518011 + 7 C 6.0000 0.76374184 -0.21803805 -0.31843888 + 8 O 8.0000 -2.79561332 -0.99789357 0.35383913 + 9 O 8.0000 0.38651161 1.84403108 1.54260222 + 10 O 8.0000 -1.89638198 0.97287853 -0.33524824 + 11 C 6.0000 -1.78793187 -0.35461661 0.02665889 + 12 C 6.0000 0.51853916 2.12311981 0.35717439 + 13 O 8.0000 0.78942959 1.15674597 -0.62780945 + 14 H 1.0000 -2.83574281 1.24523997 -0.24865218 + 15 H 1.0000 -1.24241151 -2.84173030 0.43236845 + 16 H 1.0000 2.87841139 -0.29847557 -0.60018213 + 17 H 1.0000 0.94198991 -4.03815706 0.34362521 + 18 H 1.0000 3.02095689 -2.75834731 -0.18521590 + 19 H 1.0000 -0.41840543 3.50544550 -0.95221443 + 20 H 1.0000 0.33324466 4.23857257 0.49617907 + 21 H 1.0000 1.33740954 3.67255038 -0.87401974 Atomic Mass ----------- @@ -28802,13 +28811,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.7997035384 + Effective nuclear repulsion energy (a.u.) 778.8017873555 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3304571885 1.3061745772 6.5945875832 + 1.3308908505 1.3065687184 6.5948242215 NWChem DFT Module @@ -28821,7 +28830,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495685837408 + Total DFT energy = -648.495685839390 @@ -28842,39 +28851,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.617863 -4.361867 0.389727 -0.000101 0.000078 -0.000258 - 2 C 3.764678 -1.660395 -0.705892 -0.000021 0.000039 -0.000045 - 3 C 1.694035 -5.615004 0.294642 0.000162 0.000049 0.000073 - 4 C 3.896351 -4.258399 -0.265971 -0.000068 -0.000102 0.000043 - 5 C 0.835849 6.571191 -0.522030 0.000033 0.000047 0.000082 - 6 C -0.801218 -1.743782 -0.066490 -0.000130 -0.000190 0.000024 - 7 C 1.443225 -0.412029 -0.601775 0.000075 0.000036 -0.000037 - 8 O -5.282961 -1.885801 0.668673 0.000022 -0.000009 0.000036 - 9 O 0.730513 3.484744 2.915126 0.000039 0.000029 0.000029 - 10 O -3.583714 1.838411 -0.633604 -0.000020 -0.000102 -0.000017 - 11 C -3.378741 -0.670171 0.050358 0.000020 0.000132 0.000054 - 12 C 0.979945 4.012134 0.674975 0.000018 -0.000110 -0.000066 - 13 O 1.491750 2.185942 -1.186396 0.000013 0.000078 0.000081 - 14 H -5.358855 2.353069 -0.469974 0.000009 0.000008 -0.000009 - 15 H -2.347813 -5.370114 0.817075 0.000029 -0.000006 0.000081 - 16 H 5.439373 -0.564012 -1.134200 0.000006 -0.000006 -0.000004 - 17 H 1.780122 -7.630997 0.649391 -0.000036 0.000003 -0.000014 - 18 H 5.708780 -5.212484 -0.349997 0.000000 0.000031 0.000021 - 19 H -0.790659 6.624394 -1.799350 0.000006 -0.000025 -0.000052 - 20 H 0.629866 8.009764 0.937675 -0.000065 0.000002 -0.000018 - 21 H 2.527365 6.940117 -1.651685 0.000009 0.000019 -0.000003 + 1 C -0.617858 -4.361858 0.389719 -0.000100 0.000078 -0.000258 + 2 C 3.764707 -1.660414 -0.705880 -0.000021 0.000039 -0.000045 + 3 C 1.694031 -5.615013 0.294625 0.000162 0.000049 0.000073 + 4 C 3.896360 -4.258421 -0.265977 -0.000068 -0.000101 0.000042 + 5 C 0.835795 6.571166 -0.522049 0.000033 0.000047 0.000083 + 6 C -0.801192 -1.743768 -0.066481 -0.000130 -0.000190 0.000024 + 7 C 1.443263 -0.412032 -0.601762 0.000075 0.000036 -0.000037 + 8 O -5.282943 -1.885745 0.668659 0.000020 -0.000010 0.000037 + 9 O 0.730401 3.484713 2.915096 0.000039 0.000030 0.000022 + 10 O -3.583642 1.838474 -0.633527 -0.000018 -0.000102 -0.000016 + 11 C -3.378701 -0.670128 0.050378 0.000022 0.000133 0.000054 + 12 C 0.979897 4.012115 0.674962 0.000017 -0.000112 -0.000061 + 13 O 1.491806 2.185933 -1.186388 0.000013 0.000078 0.000081 + 14 H -5.358777 2.353162 -0.469884 0.000007 0.000009 -0.000009 + 15 H -2.347817 -5.370092 0.817058 0.000029 -0.000006 0.000081 + 16 H 5.439409 -0.564037 -1.134180 0.000006 -0.000006 -0.000004 + 17 H 1.780103 -7.631010 0.649357 -0.000036 0.000003 -0.000014 + 18 H 5.708781 -5.212521 -0.350007 0.000000 0.000031 0.000021 + 19 H -0.790672 6.624331 -1.799424 0.000006 -0.000025 -0.000052 + 20 H 0.629741 8.009741 0.937642 -0.000065 0.000001 -0.000019 + 21 H 2.527338 6.940114 -1.651658 0.000009 0.000018 -0.000003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.57 | + | CPU | 0.07 | 15.95 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 15.98 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -648.49568584 -9.2D-07 0.00012 0.00003 0.00263 0.00882 2114.6 +@ 20 -648.49568584 -9.2D-07 0.00012 0.00003 0.00261 0.00870 2097.8 ok ok @@ -28890,7 +28899,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 Stretch 1 6 1.40965 -0.00010 3 Stretch 1 15 1.08345 -0.00000 4 Stretch 2 4 1.39611 0.00003 - 5 Stretch 2 7 1.39591 -0.00003 + 5 Stretch 2 7 1.39590 -0.00003 6 Stretch 2 16 1.08321 0.00000 7 Stretch 3 4 1.40056 -0.00007 8 Stretch 3 17 1.08417 -0.00001 @@ -28902,83 +28911,83 @@ rate(mb/s): 0.00e+00 0.00e+00 14 Stretch 6 7 1.40980 0.00012 15 Stretch 6 11 1.47885 -0.00001 16 Stretch 7 13 1.40940 0.00003 - 17 Stretch 8 11 1.23946 -0.00000 - 18 Stretch 9 12 1.22498 0.00002 + 17 Stretch 8 11 1.23947 -0.00000 + 18 Stretch 9 12 1.22497 0.00001 19 Stretch 10 11 1.38021 -0.00008 20 Stretch 10 14 0.98187 -0.00001 21 Stretch 12 13 1.40622 -0.00006 - 22 Bend 1 3 4 119.64533 0.00003 - 23 Bend 1 3 17 119.95132 -0.00003 - 24 Bend 1 6 7 117.88611 -0.00001 - 25 Bend 1 6 11 115.71485 0.00001 - 26 Bend 2 4 3 119.90328 0.00001 - 27 Bend 2 4 18 119.70993 -0.00002 - 28 Bend 2 7 6 120.84860 -0.00002 - 29 Bend 2 7 13 115.90796 0.00001 - 30 Bend 3 1 6 121.48848 0.00001 - 31 Bend 3 1 15 121.02262 -0.00002 - 32 Bend 3 4 18 120.38581 0.00001 - 33 Bend 4 2 7 120.22275 -0.00001 - 34 Bend 4 2 16 121.43251 -0.00000 - 35 Bend 4 3 17 120.40318 0.00001 - 36 Bend 5 12 9 127.59636 -0.00002 - 37 Bend 5 12 13 109.57835 -0.00000 - 38 Bend 6 1 15 117.48887 0.00001 - 39 Bend 6 7 13 123.16539 0.00001 - 40 Bend 6 11 8 124.15848 -0.00002 - 41 Bend 6 11 10 115.53183 0.00001 - 42 Bend 7 2 16 118.34473 0.00001 - 43 Bend 7 6 11 126.39723 0.00000 - 44 Bend 7 13 12 120.86917 0.00000 - 45 Bend 8 11 10 120.29884 0.00001 - 46 Bend 9 12 13 122.82205 0.00002 - 47 Bend 11 10 14 108.59256 0.00001 - 48 Bend 12 5 19 108.93953 -0.00002 - 49 Bend 12 5 20 109.69605 0.00002 - 50 Bend 12 5 21 110.54808 0.00001 - 51 Bend 19 5 20 109.93574 -0.00000 - 52 Bend 19 5 21 107.53769 -0.00001 - 53 Bend 20 5 21 110.14798 0.00000 - 54 Torsion 1 3 4 2 0.49609 0.00000 - 55 Torsion 1 3 4 18 -179.86540 -0.00000 - 56 Torsion 1 6 7 2 0.78699 -0.00001 - 57 Torsion 1 6 7 13 177.44119 0.00001 - 58 Torsion 1 6 11 8 4.76574 0.00001 - 59 Torsion 1 6 11 10 -174.03535 0.00002 - 60 Torsion 2 4 3 17 -179.65120 -0.00000 - 61 Torsion 2 7 6 11 -178.70000 -0.00002 - 62 Torsion 2 7 13 12 -112.71920 -0.00001 - 63 Torsion 3 1 6 7 -0.62190 0.00002 - 64 Torsion 3 1 6 11 178.91977 0.00003 - 65 Torsion 3 4 2 7 -0.33120 0.00001 - 66 Torsion 3 4 2 16 179.69800 -0.00000 - 67 Torsion 4 2 7 6 -0.32345 -0.00001 - 68 Torsion 4 2 7 13 -177.21000 -0.00003 - 69 Torsion 4 3 1 6 -0.01095 -0.00002 + 22 Bend 1 3 4 119.64536 0.00002 + 23 Bend 1 3 17 119.95135 -0.00003 + 24 Bend 1 6 7 117.88608 -0.00001 + 25 Bend 1 6 11 115.71501 0.00001 + 26 Bend 2 4 3 119.90326 0.00001 + 27 Bend 2 4 18 119.70997 -0.00002 + 28 Bend 2 7 6 120.84868 -0.00002 + 29 Bend 2 7 13 115.90791 0.00001 + 30 Bend 3 1 6 121.48845 0.00001 + 31 Bend 3 1 15 121.02275 -0.00002 + 32 Bend 3 4 18 120.38579 0.00001 + 33 Bend 4 2 7 120.22274 -0.00001 + 34 Bend 4 2 16 121.43263 -0.00000 + 35 Bend 4 3 17 120.40313 0.00001 + 36 Bend 5 12 9 127.59660 -0.00002 + 37 Bend 5 12 13 109.57833 -0.00000 + 38 Bend 6 1 15 117.48877 0.00001 + 39 Bend 6 7 13 123.16534 0.00001 + 40 Bend 6 11 8 124.15861 -0.00002 + 41 Bend 6 11 10 115.53188 0.00001 + 42 Bend 7 2 16 118.34463 0.00001 + 43 Bend 7 6 11 126.39710 0.00000 + 44 Bend 7 13 12 120.86877 0.00000 + 45 Bend 8 11 10 120.29867 0.00001 + 46 Bend 9 12 13 122.82182 0.00002 + 47 Bend 11 10 14 108.59289 0.00001 + 48 Bend 12 5 19 108.93937 -0.00002 + 49 Bend 12 5 20 109.69623 0.00002 + 50 Bend 12 5 21 110.54800 0.00001 + 51 Bend 19 5 20 109.93592 -0.00000 + 52 Bend 19 5 21 107.53744 -0.00001 + 53 Bend 20 5 21 110.14811 0.00000 + 54 Torsion 1 3 4 2 0.49602 0.00000 + 55 Torsion 1 3 4 18 -179.86548 -0.00000 + 56 Torsion 1 6 7 2 0.78669 -0.00001 + 57 Torsion 1 6 7 13 177.44059 0.00001 + 58 Torsion 1 6 11 8 4.76482 0.00001 + 59 Torsion 1 6 11 10 -174.03641 0.00002 + 60 Torsion 2 4 3 17 -179.65128 -0.00000 + 61 Torsion 2 7 6 11 -178.70033 -0.00002 + 62 Torsion 2 7 13 12 -112.72225 -0.00001 + 63 Torsion 3 1 6 7 -0.62181 0.00002 + 64 Torsion 3 1 6 11 178.91988 0.00003 + 65 Torsion 3 4 2 7 -0.33134 0.00001 + 66 Torsion 3 4 2 16 179.69801 -0.00000 + 67 Torsion 4 2 7 6 -0.32312 -0.00001 + 68 Torsion 4 2 7 13 -177.20939 -0.00003 + 69 Torsion 4 3 1 6 -0.01086 -0.00002 70 Torsion 4 3 1 15 179.92223 0.00002 - 71 Torsion 5 12 13 7 -172.85555 0.00003 - 72 Torsion 6 1 3 17 -179.86434 -0.00002 - 73 Torsion 6 7 2 16 179.64824 0.00001 - 74 Torsion 6 7 13 12 70.47403 -0.00002 - 75 Torsion 6 11 10 14 -179.41643 -0.00001 - 76 Torsion 7 2 4 18 -179.97217 0.00002 - 77 Torsion 7 6 1 15 179.44265 -0.00002 - 78 Torsion 7 6 11 8 -175.73754 0.00003 - 79 Torsion 7 6 11 10 5.46136 0.00004 - 80 Torsion 7 13 12 9 7.75408 0.00001 - 81 Torsion 8 11 10 14 1.73259 0.00000 - 82 Torsion 9 12 5 19 -115.32890 -0.00001 - 83 Torsion 9 12 5 20 5.05032 -0.00002 - 84 Torsion 9 12 5 21 126.71127 0.00000 - 85 Torsion 11 6 1 15 -1.01568 -0.00001 - 86 Torsion 11 6 7 13 -2.04579 -0.00000 - 87 Torsion 13 7 2 16 2.76169 -0.00001 - 88 Torsion 13 12 5 19 65.31768 -0.00004 - 89 Torsion 13 12 5 20 -174.30309 -0.00004 - 90 Torsion 13 12 5 21 -52.64214 -0.00002 - 91 Torsion 15 1 3 17 0.06884 0.00003 - 92 Torsion 16 2 4 18 0.05703 0.00000 - 93 Torsion 17 3 4 18 -0.01268 -0.00001 + 71 Torsion 5 12 13 7 -172.85442 0.00003 + 72 Torsion 6 1 3 17 -179.86423 -0.00002 + 73 Torsion 6 7 2 16 179.64843 0.00001 + 74 Torsion 6 7 13 12 70.47127 -0.00002 + 75 Torsion 6 11 10 14 -179.41600 -0.00001 + 76 Torsion 7 2 4 18 -179.97230 0.00002 + 77 Torsion 7 6 1 15 179.44282 -0.00002 + 78 Torsion 7 6 11 8 -175.73844 0.00003 + 79 Torsion 7 6 11 10 5.46033 0.00004 + 80 Torsion 7 13 12 9 7.75535 0.00001 + 81 Torsion 8 11 10 14 1.73289 0.00000 + 82 Torsion 9 12 5 19 -115.32894 -0.00001 + 83 Torsion 9 12 5 20 5.05051 -0.00002 + 84 Torsion 9 12 5 21 126.71169 0.00000 + 85 Torsion 11 6 1 15 -1.01548 -0.00001 + 86 Torsion 11 6 7 13 -2.04643 -0.00000 + 87 Torsion 13 7 2 16 2.76216 -0.00001 + 88 Torsion 13 12 5 19 65.31780 -0.00004 + 89 Torsion 13 12 5 20 -174.30275 -0.00004 + 90 Torsion 13 12 5 21 -52.64157 -0.00002 + 91 Torsion 15 1 3 17 0.06886 0.00003 + 92 Torsion 16 2 4 18 0.05705 0.00000 + 93 Torsion 17 3 4 18 -0.01279 -0.00001 NWChem DFT Module @@ -29059,21 +29068,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 2087.8 - Time prior to 1st pass: 2087.8 + Time after variat. SCF: 1981.0 + Time prior to 1st pass: 1981.0 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.959D+06 #integrals = 2.216D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -29082,21 +29091,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956681180 -1.43D+03 8.07D-05 6.89D-05 2106.4 - d= 0,ls=0.0,diis 2 -648.4956870786 -1.90D-05 2.23D-05 1.75D-06 2112.8 - d= 0,ls=0.0,diis 3 -648.4956864763 6.02D-07 1.55D-05 9.05D-06 2119.3 - d= 0,ls=0.0,diis 4 -648.4956873935 -9.17D-07 1.14D-06 1.17D-08 2126.1 + d= 0,ls=0.0,diis 1 -648.4956680362 -1.43D+03 8.08D-05 6.92D-05 1999.9 + d= 0,ls=0.0,diis 2 -648.4956870850 -1.90D-05 2.23D-05 1.74D-06 2005.7 + d= 0,ls=0.0,diis 3 -648.4956864883 5.97D-07 1.55D-05 8.99D-06 2011.4 + d= 0,ls=0.0,diis 4 -648.4956873996 -9.11D-07 1.14D-06 1.16D-08 2017.2 - Total DFT energy = -648.495687393516 - One electron energy = -2428.920968841479 - Coulomb energy = 1087.750274070210 - Exchange-Corr. energy = -86.121788083576 - Nuclear repulsion energy = 778.796795461329 + Total DFT energy = -648.495687399589 + One electron energy = -2428.920238361873 + Coulomb energy = 1087.749905606309 + Exchange-Corr. energy = -86.121786142501 + Nuclear repulsion energy = 778.796431498476 - Numeric. integr. density = 93.999972654211 + Numeric. integr. density = 93.999972657062 - Total iterative time = 38.3s + Total iterative time = 36.2s @@ -29113,37 +29122,37 @@ aspirin MO Center= -1.5D+00, 4.8D-01, -3.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.321458 10 O s 83 0.299673 10 O s - 92 0.210082 11 C s 65 0.199814 8 O s - 114 0.194962 13 O s 69 0.184065 8 O s - 110 0.161278 13 O s + 87 0.321462 10 O s 83 0.299678 10 O s + 92 0.210088 11 C s 65 0.199822 8 O s + 114 0.194949 13 O s 69 0.184072 8 O s + 110 0.161266 13 O s Vector 15 Occ=2.000000D+00 E=-1.114039D+00 MO Center= -5.5D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.322756 13 O s 110 0.287115 13 O s - 74 0.214670 9 O s 78 0.209025 9 O s - 101 0.204684 12 C s 87 -0.174290 10 O s - 83 -0.161563 10 O s + 114 0.322767 13 O s 110 0.287125 13 O s + 74 0.214671 9 O s 78 0.209028 9 O s + 101 0.204688 12 C s 87 -0.174274 10 O s + 83 -0.161548 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040208D+00 + Vector 16 Occ=2.000000D+00 E=-1.040207D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353607 13 O s 74 -0.350524 9 O s - 78 -0.346855 9 O s 110 0.280174 13 O s - 104 -0.216859 12 C pz 73 0.158719 9 O s + 114 -0.353603 13 O s 74 0.350526 9 O s + 78 0.346857 9 O s 110 -0.280171 13 O s + 104 0.216859 12 C pz 73 -0.158720 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030264D+00 + Vector 17 Occ=2.000000D+00 E=-1.030265D+00 MO Center= -2.3D+00, -2.0D-01, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377193 8 O s 65 0.351313 8 O s - 87 -0.352295 10 O s 83 -0.297424 10 O s - 94 -0.180429 11 C py 64 -0.160942 8 O s + 69 0.377190 8 O s 65 0.351311 8 O s + 87 -0.352297 10 O s 83 -0.297427 10 O s + 94 -0.180428 11 C py 64 -0.160941 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821415D-01 + Vector 18 Occ=2.000000D+00 E=-8.821413D-01 MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -29151,522 +29160,522 @@ aspirin 56 0.172678 7 C s 11 0.169286 2 C s 20 0.166813 3 C s 29 0.167589 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919904D-01 + Vector 19 Occ=2.000000D+00 E=-7.919902D-01 MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226194 4 C s 47 -0.220849 6 C s - 20 0.168118 3 C s 33 0.161217 4 C s + 29 0.226193 4 C s 47 -0.220846 6 C s + 20 0.168120 3 C s 33 0.161216 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861685D-01 + Vector 20 Occ=2.000000D+00 E=-7.861686D-01 MO Center= 5.3D-01, 1.1D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195206 1 C s 11 -0.191805 2 C s - 38 0.180356 5 C s 42 0.161938 5 C s + 2 0.195206 1 C s 11 -0.191806 2 C s + 38 0.180355 5 C s 42 0.161937 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513133D-01 + Vector 21 Occ=2.000000D+00 E=-7.513135D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.261600 5 C s 42 0.240360 5 C s - 20 -0.185215 3 C s 11 0.154964 2 C s + 20 -0.185216 3 C s 11 0.154964 2 C s Vector 22 Occ=2.000000D+00 E=-6.837661D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.207602 11 C s 29 0.192630 4 C s + 92 0.207601 11 C s 29 0.192630 4 C s 96 0.170991 11 C s 84 0.167500 10 O px - 85 -0.162619 10 O py + 85 -0.162617 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471330D-01 + Vector 23 Occ=2.000000D+00 E=-6.471331D-01 MO Center= 5.3D-01, -1.6D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.258220 13 O py 20 -0.174294 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138828D-01 + Vector 24 Occ=2.000000D+00 E=-6.138827D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218961 7 C px 85 -0.176316 10 O py - 48 -0.175149 6 C px 11 0.152757 2 C s + 57 0.218961 7 C px 85 -0.176312 10 O py + 48 -0.175151 6 C px 11 0.152757 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914616D-01 + Vector 25 Occ=2.000000D+00 E=-5.914615D-01 MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192140 13 O py 85 -0.190028 10 O py - 58 -0.183357 7 C py 94 0.176404 11 C py - 48 0.151090 6 C px + 112 -0.192138 13 O py 85 0.190029 10 O py + 58 0.183356 7 C py 94 -0.176404 11 C py + 48 -0.151088 6 C px - Vector 26 Occ=2.000000D+00 E=-5.319146D-01 + Vector 26 Occ=2.000000D+00 E=-5.319144D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195562 3 C py 94 0.194079 11 C py - 13 -0.184624 2 C py 85 -0.183711 10 O py - 124 -0.161566 17 H s 6 0.150840 1 C s + 22 -0.195562 3 C py 94 -0.194076 11 C py + 13 0.184624 2 C py 85 0.183709 10 O py + 124 0.161566 17 H s 6 -0.150840 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100958D-01 + Vector 27 Occ=2.000000D+00 E=-5.100956D-01 MO Center= 2.8D-01, -7.7D-01, -1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210079 8 O s 30 0.195588 4 C px + 69 0.210077 8 O s 30 0.195589 4 C px 57 -0.191507 7 C px 111 -0.171403 13 O px - 4 -0.164994 1 C py 12 0.159139 2 C px + 4 -0.164995 1 C py 12 0.159139 2 C px - Vector 28 Occ=2.000000D+00 E=-4.990220D-01 + Vector 28 Occ=2.000000D+00 E=-4.990221D-01 MO Center= 4.8D-01, 2.1D+00, 1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.285882 12 C py 41 0.216730 5 C pz - 76 0.209685 9 O py 40 -0.199702 5 C py + 103 0.285881 12 C py 41 0.216729 5 C pz + 76 0.209684 9 O py 40 -0.199703 5 C py 105 0.173428 12 C s 78 -0.169496 9 O s 101 0.168878 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863439D-01 + Vector 29 Occ=2.000000D+00 E=-4.863436D-01 MO Center= 4.2D-01, -2.1D-01, -5.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203076 4 C px 51 0.163333 6 C s - 97 -0.159140 11 C px 85 -0.157314 10 O py - 126 0.156325 18 H s 102 0.154570 12 C px + 30 0.203074 4 C px 51 0.163332 6 C s + 97 -0.159140 11 C px 85 -0.157312 10 O py + 126 0.156324 18 H s 102 0.154569 12 C px - Vector 30 Occ=2.000000D+00 E=-4.730880D-01 + Vector 30 Occ=2.000000D+00 E=-4.730879D-01 MO Center= 3.8D-01, 8.4D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.302303 9 O s 77 0.265608 9 O pz - 113 -0.229093 13 O pz 74 0.157429 9 O s + 78 0.302301 9 O s 77 0.265605 9 O pz + 113 -0.229083 13 O pz 74 0.157429 9 O s 104 -0.151253 12 C pz Vector 31 Occ=2.000000D+00 E=-4.709939D-01 MO Center= -9.6D-01, -7.5D-01, 3.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.253094 8 O s 84 0.251464 10 O px - 87 0.213535 10 O s 67 -0.193631 8 O py - 66 -0.186455 8 O px 57 0.177173 7 C px - 21 0.162189 3 C px 12 -0.156388 2 C px - 3 -0.154218 1 C px 31 -0.154892 4 C py + 69 0.253090 8 O s 84 0.251466 10 O px + 87 0.213538 10 O s 67 -0.193634 8 O py + 66 -0.186440 8 O px 57 0.177185 7 C px + 21 0.162186 3 C px 12 -0.156398 2 C px + 3 -0.154213 1 C px 31 -0.154871 4 C py - Vector 32 Occ=2.000000D+00 E=-4.603102D-01 + Vector 32 Occ=2.000000D+00 E=-4.603106D-01 MO Center= -1.8D-01, 9.3D-01, 4.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.215092 5 C px 102 0.191942 12 C px - 75 0.164982 9 O px 86 -0.159557 10 O pz - 69 0.156312 8 O s + 39 0.215094 5 C px 102 0.191940 12 C px + 75 0.164981 9 O px 86 -0.159548 10 O pz + 69 0.156300 8 O s - Vector 33 Occ=2.000000D+00 E=-4.533597D-01 + Vector 33 Occ=2.000000D+00 E=-4.533599D-01 MO Center= -1.2D+00, 1.0D-01, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.272572 11 C pz 68 0.255487 8 O pz + 95 0.272574 11 C pz 68 0.255493 8 O pz 86 0.253239 10 O pz 90 0.161526 10 O pz - 99 0.155348 11 C pz + 99 0.155349 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501652D-01 - MO Center= 5.9D-01, -8.7D-01, -2.5D-02, r^2= 6.4D+00 + Vector 34 Occ=2.000000D+00 E=-4.501651D-01 + MO Center= 6.0D-01, -8.7D-01, -2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.229917 1 C py 12 0.228017 2 C px - 122 0.193066 16 H s 13 0.188066 2 C py - 3 0.174457 1 C px 120 -0.170276 15 H s - 49 -0.168266 6 C py + 4 0.229918 1 C py 12 0.228020 2 C px + 122 0.193067 16 H s 13 0.188066 2 C py + 3 0.174460 1 C px 120 -0.170278 15 H s + 49 -0.168264 6 C py Vector 35 Occ=2.000000D+00 E=-4.184161D-01 MO Center= 4.9D-01, 2.7D+00, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.327092 5 C pz 130 0.254789 20 H s - 131 0.207730 20 H s 40 0.200406 5 C py - 132 -0.161508 21 H s + 41 0.327092 5 C pz 130 0.254787 20 H s + 131 0.207728 20 H s 40 0.200406 5 C py + 132 -0.161516 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089245D-01 + Vector 36 Occ=2.000000D+00 E=-4.089242D-01 MO Center= 4.6D-01, 3.6D-02, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270096 9 O pz 113 0.196393 13 O pz - 104 -0.192904 12 C pz 22 0.183997 3 C py - 81 0.151264 9 O pz + 77 0.270097 9 O pz 113 0.196394 13 O pz + 104 -0.192903 12 C pz 22 0.183994 3 C py + 81 0.151265 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.038849D-01 + Vector 37 Occ=2.000000D+00 E=-4.038853D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281603 8 O px 84 0.279828 10 O px - 53 -0.178761 6 C py 87 0.178927 10 O s - 85 0.176854 10 O py 97 0.175375 11 C px - 70 0.169970 8 O px 93 -0.156839 11 C px - 51 -0.154813 6 C s 88 0.151551 10 O px + 66 0.281604 8 O px 84 0.279829 10 O px + 53 -0.178759 6 C py 87 0.178930 10 O s + 85 0.176853 10 O py 97 0.175377 11 C px + 70 0.169971 8 O px 93 -0.156839 11 C px + 51 -0.154815 6 C s 88 0.151552 10 O px Vector 38 Occ=2.000000D+00 E=-3.933844D-01 MO Center= 7.3D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252864 13 O px 39 -0.234455 5 C px - 21 -0.218072 3 C px 30 0.202307 4 C px - 3 0.183723 1 C px 115 0.154655 13 O px - 75 0.151769 9 O px + 111 0.252867 13 O px 39 -0.234454 5 C px + 21 -0.218070 3 C px 30 0.202305 4 C px + 3 0.183719 1 C px 115 0.154657 13 O px + 75 0.151772 9 O px - Vector 39 Occ=2.000000D+00 E=-3.835278D-01 + Vector 39 Occ=2.000000D+00 E=-3.835279D-01 MO Center= 6.3D-01, -1.4D+00, -3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.217094 4 C py 4 0.199865 1 C py - 22 -0.194808 3 C py 13 -0.168252 2 C py - 23 0.164055 3 C pz 124 0.163458 17 H s - 14 0.160906 2 C pz 125 0.151407 17 H s + 31 0.217095 4 C py 4 0.199867 1 C py + 22 -0.194811 3 C py 13 -0.168254 2 C py + 23 0.164053 3 C pz 124 0.163460 17 H s + 14 0.160904 2 C pz 125 0.151409 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691832D-01 + Vector 40 Occ=2.000000D+00 E=-3.691834D-01 MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290229 9 O px 102 0.195797 12 C px - 79 0.183878 9 O px 57 -0.180720 7 C px - 30 -0.171204 4 C px 3 -0.165788 1 C px - 21 0.160435 3 C px 39 -0.152818 5 C px + 75 0.290224 9 O px 102 0.195796 12 C px + 79 0.183876 9 O px 57 -0.180721 7 C px + 30 -0.171208 4 C px 3 -0.165791 1 C px + 21 0.160436 3 C px 39 -0.152817 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638488D-01 + Vector 41 Occ=2.000000D+00 E=-3.638485D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272526 13 O pz 117 0.187507 13 O pz - 5 -0.185836 1 C pz 32 -0.185414 4 C pz - 112 -0.170680 13 O py 49 -0.157980 6 C py + 113 0.272525 13 O pz 117 0.187507 13 O pz + 5 -0.185837 1 C pz 32 -0.185415 4 C pz + 112 -0.170680 13 O py 49 -0.157981 6 C py 77 0.150654 9 O pz Vector 42 Occ=2.000000D+00 E=-3.251412D-01 MO Center= -1.7D+00, 1.8D-01, -5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.417546 10 O pz 68 -0.366959 8 O pz - 90 0.328223 10 O pz 72 -0.258894 8 O pz - 111 0.206733 13 O px 115 0.151164 13 O px + 86 0.417548 10 O pz 68 -0.366959 8 O pz + 90 0.328223 10 O pz 72 -0.258895 8 O pz + 111 0.206720 13 O px 115 0.151155 13 O px - Vector 43 Occ=2.000000D+00 E=-3.144538D-01 + Vector 43 Occ=2.000000D+00 E=-3.144543D-01 MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.424414 13 O px 75 -0.342249 9 O px - 115 0.314137 13 O px 79 -0.241648 9 O px - 86 -0.208890 10 O pz 90 -0.153569 10 O pz + 111 0.424416 13 O px 75 -0.342253 9 O px + 115 0.314138 13 O px 79 -0.241652 9 O px + 86 -0.208876 10 O pz 90 -0.153559 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885092D-01 + Vector 44 Occ=2.000000D+00 E=-2.885096D-01 MO Center= -1.8D+00, -1.7D-01, 3.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.436727 8 O py 71 0.287980 8 O py - 66 -0.277909 8 O px 76 -0.268742 9 O py - 51 0.253478 6 C s 85 0.202924 10 O py - 98 0.199713 11 C py 89 0.195058 10 O py - 80 -0.173345 9 O py 87 -0.174020 10 O s + 67 0.436751 8 O py 71 0.287996 8 O py + 66 -0.277929 8 O px 76 -0.268686 9 O py + 51 0.253491 6 C s 85 0.202935 10 O py + 98 0.199720 11 C py 89 0.195068 10 O py + 80 -0.173309 9 O py 87 -0.174030 10 O s Vector 45 Occ=2.000000D+00 E=-2.847673D-01 MO Center= -1.5D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.482262 9 O py 80 0.313610 9 O py - 67 0.234946 8 O py 42 -0.201693 5 C s - 114 0.181559 13 O s 71 0.159522 8 O py - 107 0.152758 12 C py + 76 0.482292 9 O py 80 0.313630 9 O py + 67 0.234892 8 O py 42 -0.201702 5 C s + 114 0.181571 13 O s 71 0.159487 8 O py + 107 0.152770 12 C py - Vector 46 Occ=2.000000D+00 E=-2.731226D-01 + Vector 46 Occ=2.000000D+00 E=-2.731223D-01 MO Center= 3.7D-01, -1.4D+00, -4.2D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316413 6 C pz 32 -0.287245 4 C pz - 14 -0.233555 2 C pz 54 0.229140 6 C pz - 5 0.226973 1 C pz 68 -0.219633 8 O pz - 36 -0.204077 4 C pz 18 -0.162799 2 C pz - 72 -0.160389 8 O pz + 50 0.316412 6 C pz 32 -0.287244 4 C pz + 14 -0.233552 2 C pz 54 0.229138 6 C pz + 5 0.226971 1 C pz 68 -0.219630 8 O pz + 36 -0.204076 4 C pz 18 -0.162797 2 C pz + 72 -0.160386 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.604028D-01 + Vector 47 Occ=2.000000D+00 E=-2.604026D-01 MO Center= 7.5D-01, -9.4D-01, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293070 3 C pz 59 -0.288296 7 C pz - 113 0.245558 13 O pz 14 -0.222405 2 C pz + 23 0.293070 3 C pz 59 -0.288297 7 C pz + 113 0.245557 13 O pz 14 -0.222405 2 C pz 27 0.212471 3 C pz 117 0.199962 13 O pz - 5 0.195503 1 C pz 63 -0.173973 7 C pz + 5 0.195502 1 C pz 63 -0.173973 7 C pz 18 -0.169662 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.427265D-02 + Vector 48 Occ=0.000000D+00 E=-6.427246D-02 MO Center= -4.0D-01, -1.0D+00, -2.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.325179 11 C pz 36 0.317789 4 C pz - 32 0.274264 4 C pz 54 0.275386 6 C pz - 68 -0.270082 8 O pz 72 -0.259472 8 O pz - 9 -0.251507 1 C pz 99 0.245544 11 C pz - 59 -0.232344 7 C pz 63 -0.231420 7 C pz + 95 0.325175 11 C pz 36 0.317789 4 C pz + 32 0.274263 4 C pz 54 0.275383 6 C pz + 68 -0.270078 8 O pz 72 -0.259468 8 O pz + 9 -0.251507 1 C pz 99 0.245543 11 C pz + 59 -0.232345 7 C pz 63 -0.231422 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.015624D-02 + Vector 49 Occ=0.000000D+00 E=-2.015663D-02 MO Center= 7.8D-01, -5.8D-01, 8.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378862 2 C pz 9 0.367497 1 C pz - 27 -0.330367 3 C pz 63 -0.296758 7 C pz - 102 0.296164 12 C px 14 0.285917 2 C pz - 5 0.279138 1 C pz 59 -0.279203 7 C pz - 106 0.261410 12 C px 23 -0.248235 3 C pz + 18 0.378858 2 C pz 9 0.367491 1 C pz + 27 -0.330359 3 C pz 63 -0.296749 7 C pz + 102 0.296177 12 C px 14 0.285914 2 C pz + 5 0.279134 1 C pz 59 -0.279195 7 C pz + 106 0.261421 12 C px 23 -0.248229 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.891014D-03 + Vector 50 Occ=0.000000D+00 E=-4.891167D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.471734 12 C px 106 0.397833 12 C px - 79 -0.334299 9 O px 75 -0.329930 9 O px - 129 0.329893 19 H s 133 -0.262890 21 H s - 27 0.240342 3 C pz 63 0.239018 7 C pz - 15 0.215816 2 C s 9 -0.212288 1 C pz + 102 0.471724 12 C px 106 0.397825 12 C px + 79 -0.334292 9 O px 75 -0.329923 9 O px + 129 0.329893 19 H s 133 -0.262872 21 H s + 27 0.240351 3 C pz 63 0.239028 7 C pz + 15 0.215814 2 C s 9 -0.212299 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.914244D-02 + Vector 51 Occ=0.000000D+00 E= 3.914229D-02 MO Center= -2.7D-01, -1.2D+00, -5.9D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.446897 4 C pz 95 -0.433746 11 C pz - 99 -0.418713 11 C pz 54 0.328309 6 C pz - 27 -0.326425 3 C pz 18 -0.310027 2 C pz - 32 0.288221 4 C pz 72 0.269497 8 O pz - 50 0.259366 6 C pz 68 0.248380 8 O pz + 36 0.446893 4 C pz 95 -0.433738 11 C pz + 99 -0.418706 11 C pz 54 0.328313 6 C pz + 27 -0.326423 3 C pz 18 -0.310025 2 C pz + 32 0.288219 4 C pz 72 0.269493 8 O pz + 50 0.259365 6 C pz 68 0.248377 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.923317D-02 + Vector 52 Occ=0.000000D+00 E= 5.923359D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.322934 14 H s 87 -0.823209 10 O s - 96 0.506684 11 C s 52 0.441546 6 C px - 88 0.438030 10 O px 42 -0.377993 5 C s - 60 -0.369694 7 C s 129 0.371360 19 H s - 84 0.273216 10 O px 51 -0.271444 6 C s + 119 1.322932 14 H s 87 -0.823208 10 O s + 96 0.506683 11 C s 52 0.441543 6 C px + 88 0.438029 10 O px 42 -0.378003 5 C s + 60 -0.369689 7 C s 129 0.371372 19 H s + 84 0.273215 10 O px 51 -0.271439 6 C s - Vector 53 Occ=0.000000D+00 E= 8.470430D-02 + Vector 53 Occ=0.000000D+00 E= 8.470410D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965072 18 H s 123 0.822735 16 H s - 33 -0.803367 4 C s 125 0.735262 17 H s - 24 -0.664853 3 C s 42 0.561771 5 C s - 121 0.499441 15 H s 15 -0.474483 2 C s - 114 0.462311 13 O s 6 -0.438624 1 C s + 127 0.965067 18 H s 123 0.822732 16 H s + 33 -0.803363 4 C s 125 0.735254 17 H s + 24 -0.664848 3 C s 42 0.561784 5 C s + 121 0.499437 15 H s 15 -0.474477 2 C s + 114 0.462319 13 O s 6 -0.438621 1 C s - Vector 54 Occ=0.000000D+00 E= 1.112482D-01 + Vector 54 Occ=0.000000D+00 E= 1.112479D-01 MO Center= 5.7D-01, 2.7D+00, -3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.114418 5 C s 133 -1.090656 21 H s - 131 -0.988599 20 H s 129 -0.845377 19 H s - 105 -0.635162 12 C s 114 0.456797 13 O s - 125 -0.418086 17 H s 123 -0.395709 16 H s - 119 0.363702 14 H s 127 -0.332962 18 H s + 42 2.114407 5 C s 133 -1.090620 21 H s + 131 -0.988602 20 H s 129 -0.845389 19 H s + 105 -0.635170 12 C s 114 0.456802 13 O s + 125 -0.418100 17 H s 123 -0.395714 16 H s + 119 0.363708 14 H s 127 -0.332977 18 H s - Vector 55 Occ=0.000000D+00 E= 1.283761D-01 + Vector 55 Occ=0.000000D+00 E= 1.283757D-01 MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024907 17 H s 133 -0.855302 21 H s - 45 -0.712196 5 C pz 129 -0.713002 19 H s - 24 -0.707829 3 C s 114 -0.581603 13 O s - 131 0.544203 20 H s 42 0.512516 5 C s - 26 0.493302 3 C py 127 0.459930 18 H s + 125 1.024890 17 H s 133 -0.855346 21 H s + 45 -0.712199 5 C pz 129 -0.712990 19 H s + 24 -0.707816 3 C s 114 -0.581599 13 O s + 131 0.544181 20 H s 42 0.512548 5 C s + 26 0.493293 3 C py 127 0.459939 18 H s - Vector 56 Occ=0.000000D+00 E= 1.407907D-01 + Vector 56 Occ=0.000000D+00 E= 1.407906D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.259086 16 H s 24 0.999285 3 C s - 121 -0.945472 15 H s 15 -0.924552 2 C s - 125 -0.834816 17 H s 33 -0.647238 4 C s - 127 0.625657 18 H s 7 -0.589628 1 C px - 6 0.578478 1 C s 129 -0.477565 19 H s + 123 1.259089 16 H s 24 0.999290 3 C s + 121 -0.945464 15 H s 15 -0.924558 2 C s + 125 -0.834825 17 H s 33 -0.647223 4 C s + 127 0.625640 18 H s 7 -0.589627 1 C px + 6 0.578464 1 C s 129 -0.477533 19 H s - Vector 57 Occ=0.000000D+00 E= 1.509586D-01 + Vector 57 Occ=0.000000D+00 E= 1.509588D-01 MO Center= 4.5D-01, -8.3D-01, -2.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.728588 12 C s 131 -0.586290 20 H s - 33 0.536120 4 C s 127 -0.530472 18 H s - 54 0.515313 6 C pz 9 -0.475601 1 C pz - 44 0.460266 5 C py 121 0.436122 15 H s - 6 -0.427336 1 C s 27 0.416603 3 C pz + 105 0.728579 12 C s 131 -0.586333 20 H s + 33 0.536144 4 C s 127 -0.530481 18 H s + 54 0.515307 6 C pz 9 -0.475597 1 C pz + 44 0.460282 5 C py 121 0.436157 15 H s + 6 -0.427372 1 C s 27 0.416596 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.585599D-01 - MO Center= 6.6D-01, 1.5D+00, 3.8D-03, r^2= 1.3D+01 + Vector 58 Occ=0.000000D+00 E= 1.585592D-01 + MO Center= 6.6D-01, 1.5D+00, 3.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.315644 20 H s 133 -0.923558 21 H s - 6 -0.707656 1 C s 127 -0.672263 18 H s - 121 0.651159 15 H s 96 0.625959 11 C s - 45 -0.617905 5 C pz 44 -0.612254 5 C py - 43 0.581830 5 C px 15 -0.572448 2 C s + 131 1.315603 20 H s 133 -0.923622 21 H s + 6 -0.707632 1 C s 127 -0.672237 18 H s + 121 0.651140 15 H s 96 0.625968 11 C s + 45 -0.617909 5 C pz 44 -0.612231 5 C py + 43 0.581857 5 C px 15 -0.572449 2 C s - Vector 59 Occ=0.000000D+00 E= 1.674285D-01 + Vector 59 Occ=0.000000D+00 E= 1.674284D-01 MO Center= 1.7D+00, -8.9D-02, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.427495 18 H s 123 -1.126644 16 H s - 129 1.023548 19 H s 16 0.947322 2 C px - 34 -0.932941 4 C px 33 -0.862749 4 C s - 6 0.828696 1 C s 43 0.802671 5 C px - 133 -0.699288 21 H s 125 -0.681696 17 H s + 127 1.427513 18 H s 123 -1.126663 16 H s + 129 1.023555 19 H s 16 0.947323 2 C px + 34 -0.932948 4 C px 33 -0.862756 4 C s + 6 0.828716 1 C s 43 0.802666 5 C px + 133 -0.699271 21 H s 125 -0.681686 17 H s - Vector 60 Occ=0.000000D+00 E= 1.727453D-01 + Vector 60 Occ=0.000000D+00 E= 1.727451D-01 MO Center= 7.3D-01, 1.7D+00, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.154593 19 H s 133 -0.948587 21 H s - 43 0.902097 5 C px 123 0.878801 16 H s - 131 -0.689144 20 H s 16 -0.676906 2 C px - 127 -0.651828 18 H s 105 0.620539 12 C s - 125 0.598161 17 H s 44 0.594920 5 C py + 129 1.154562 19 H s 133 -0.948544 21 H s + 43 0.902081 5 C px 123 0.878785 16 H s + 131 -0.689216 20 H s 16 -0.676900 2 C px + 127 -0.651805 18 H s 105 0.620573 12 C s + 125 0.598147 17 H s 44 0.594936 5 C py Vector 61 Occ=0.000000D+00 E= 1.835768D-01 MO Center= 1.2D-02, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.423199 15 H s 125 -1.141182 17 H s - 15 -1.057766 2 C s 105 0.990364 12 C s - 60 0.976907 7 C s 24 0.914740 3 C s - 8 0.780363 1 C py 26 -0.783997 3 C py - 7 0.694288 1 C px 35 0.674614 4 C py + 121 1.423194 15 H s 125 -1.141196 17 H s + 15 -1.057753 2 C s 105 0.990359 12 C s + 60 0.976900 7 C s 24 0.914742 3 C s + 8 0.780362 1 C py 26 -0.784008 3 C py + 7 0.694291 1 C px 35 0.674615 4 C py Vector 62 Occ=0.000000D+00 E= 2.144914D-01 MO Center= -9.2D-01, -1.4D-02, -2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.982704 11 C s 6 1.214052 1 C s - 105 1.120583 12 C s 52 0.877323 6 C px - 121 -0.792167 15 H s 33 -0.776547 4 C s - 51 -0.584882 6 C s 89 0.570793 10 O py - 87 -0.539482 10 O s 25 0.500269 3 C px + 96 1.982659 11 C s 6 1.214043 1 C s + 105 1.120665 12 C s 52 0.877324 6 C px + 121 -0.792188 15 H s 33 -0.776529 4 C s + 51 -0.584857 6 C s 89 0.570767 10 O py + 87 -0.539467 10 O s 25 0.500259 3 C px - Vector 63 Occ=0.000000D+00 E= 2.280133D-01 + Vector 63 Occ=0.000000D+00 E= 2.280129D-01 MO Center= 2.9D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.951029 12 C s 42 -1.286095 5 C s - 96 -1.041201 11 C s 44 0.991949 5 C py - 24 -0.842347 3 C s 45 -0.706697 5 C pz - 107 0.695621 12 C py 60 -0.651513 7 C s - 51 0.611483 6 C s 15 0.539558 2 C s + 105 1.950972 12 C s 42 -1.286062 5 C s + 96 -1.041309 11 C s 44 0.991921 5 C py + 24 -0.842337 3 C s 45 -0.706668 5 C pz + 107 0.695603 12 C py 60 -0.651533 7 C s + 51 0.611532 6 C s 15 0.539538 2 C s - Vector 64 Occ=0.000000D+00 E= 2.409878D-01 + Vector 64 Occ=0.000000D+00 E= 2.409882D-01 MO Center= 1.4D-01, -6.9D-01, -7.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.146016 7 C s 33 -1.037015 4 C s - 16 0.984132 2 C px 51 -0.984901 6 C s - 26 0.937147 3 C py 125 0.828960 17 H s - 62 -0.731689 7 C py 17 -0.679484 2 C py - 98 -0.648492 11 C py 42 -0.605375 5 C s + 60 2.146009 7 C s 33 -1.037014 4 C s + 16 0.984130 2 C px 51 -0.984898 6 C s + 26 0.937137 3 C py 125 0.828950 17 H s + 62 -0.731694 7 C py 17 -0.679486 2 C py + 98 -0.648478 11 C py 42 -0.605422 5 C s - Vector 65 Occ=0.000000D+00 E= 2.690386D-01 + Vector 65 Occ=0.000000D+00 E= 2.690384D-01 MO Center= 4.0D-01, 1.2D+00, 8.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.561182 12 C py 42 -1.436225 5 C s - 44 1.012517 5 C py 6 0.738359 1 C s - 53 0.734514 6 C py 78 0.720071 9 O s - 8 0.676923 1 C py 24 0.653248 3 C s - 45 -0.621198 5 C pz 108 -0.604977 12 C pz + 107 -1.561202 12 C py 42 1.436243 5 C s + 44 -1.012536 5 C py 6 -0.738314 1 C s + 53 -0.734497 6 C py 78 -0.720084 9 O s + 8 -0.676914 1 C py 24 -0.653205 3 C s + 45 0.621199 5 C pz 108 0.604992 12 C pz Vector 66 Occ=0.000000D+00 E= 2.806978D-01 MO Center= 1.4D-02, -1.2D+00, 4.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.991541 4 C s 6 -1.485236 1 C s - 25 -1.415810 3 C px 96 1.122010 11 C s - 17 1.012735 2 C py 34 -0.982765 4 C px - 69 -0.896725 8 O s 97 -0.869391 11 C px - 51 0.787601 6 C s 7 -0.621076 1 C px + 33 1.991562 4 C s 6 -1.485272 1 C s + 25 -1.415828 3 C px 96 1.122016 11 C s + 17 1.012745 2 C py 34 -0.982790 4 C px + 69 -0.896747 8 O s 97 -0.869405 11 C px + 51 0.787617 6 C s 7 -0.621075 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122568D-01 + Vector 67 Occ=0.000000D+00 E= 3.122562D-01 MO Center= 5.3D-01, -2.6D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.248969 3 C s 108 1.557503 12 C pz - 78 -1.361727 9 O s 7 -1.215866 1 C px - 53 1.164084 6 C py 8 1.137338 1 C py - 26 0.986599 3 C py 34 0.923320 4 C px - 60 -0.864726 7 C s 35 0.805872 4 C py + 24 2.248924 3 C s 108 1.557521 12 C pz + 78 -1.361741 9 O s 7 -1.215831 1 C px + 53 1.164104 6 C py 8 1.137362 1 C py + 26 0.986579 3 C py 34 0.923318 4 C px + 60 -0.864726 7 C s 35 0.805808 4 C py - Vector 68 Occ=0.000000D+00 E= 3.154450D-01 + Vector 68 Occ=0.000000D+00 E= 3.154446D-01 MO Center= 8.1D-01, -1.2D+00, -3.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.520899 2 C s 35 -1.586029 4 C py - 24 -1.279857 3 C s 6 1.189593 1 C s - 97 -1.073315 11 C px 16 -0.978083 2 C px - 61 -0.981959 7 C px 52 -0.928008 6 C px - 7 0.904700 1 C px 51 -0.866212 6 C s + 15 2.520915 2 C s 35 -1.586063 4 C py + 24 -1.279946 3 C s 6 1.189571 1 C s + 97 -1.073278 11 C px 16 -0.978061 2 C px + 61 -0.981956 7 C px 52 -0.928009 6 C px + 7 0.904749 1 C px 51 -0.866190 6 C s - Vector 69 Occ=0.000000D+00 E= 3.375418D-01 + Vector 69 Occ=0.000000D+00 E= 3.375420D-01 MO Center= 3.8D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.199341 7 C s 108 1.868821 12 C pz - 51 1.610312 6 C s 8 -1.541860 1 C py - 53 -1.492220 6 C py 78 -1.266397 9 O s - 6 -1.116975 1 C s 24 -0.982027 3 C s - 17 -0.923807 2 C py 116 0.891377 13 O py + 60 2.199346 7 C s 108 1.868796 12 C pz + 51 1.610358 6 C s 8 -1.541865 1 C py + 53 -1.492200 6 C py 78 -1.266375 9 O s + 6 -1.116969 1 C s 24 -0.982021 3 C s + 17 -0.923831 2 C py 116 0.891375 13 O py - Vector 70 Occ=0.000000D+00 E= 3.594462D-01 + Vector 70 Occ=0.000000D+00 E= 3.594466D-01 MO Center= -3.5D-01, -6.8D-01, -7.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.905258 6 C s 97 -2.023160 11 C px - 33 -1.673719 4 C s 52 -1.481499 6 C px - 17 -1.444840 2 C py 96 -1.412939 11 C s - 61 1.127449 7 C px 53 0.897249 6 C py - 35 -0.682650 4 C py 69 -0.626097 8 O s + 51 2.905256 6 C s 97 -2.023186 11 C px + 33 -1.673711 4 C s 52 -1.481506 6 C px + 17 -1.444831 2 C py 96 -1.412945 11 C s + 61 1.127445 7 C px 53 0.897266 6 C py + 35 -0.682650 4 C py 69 -0.626120 8 O s - Vector 71 Occ=0.000000D+00 E= 3.945230D-01 + Vector 71 Occ=0.000000D+00 E= 3.945233D-01 MO Center= 1.8D-01, -1.1D+00, -3.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.266782 1 C s 60 -2.176263 7 C s - 25 1.972239 3 C px 51 1.958695 6 C s - 98 -1.343380 11 C py 35 1.298221 4 C py - 69 -1.291269 8 O s 52 1.279345 6 C px - 61 1.179799 7 C px 15 -1.085389 2 C s + 6 2.266793 1 C s 60 -2.176256 7 C s + 25 1.972230 3 C px 51 1.958673 6 C s + 98 -1.343383 11 C py 35 1.298214 4 C py + 69 -1.291279 8 O s 52 1.279349 6 C px + 61 1.179799 7 C px 15 -1.085387 2 C s - Vector 72 Occ=0.000000D+00 E= 4.923524D-01 + Vector 72 Occ=0.000000D+00 E= 4.923530D-01 MO Center= 2.7D-01, -1.1D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.452014 1 C s 53 2.335268 6 C py - 15 -2.292706 2 C s 24 -2.028120 3 C s - 33 2.013238 4 C s 8 1.756607 1 C py - 16 1.701405 2 C px 34 -1.684483 4 C px - 62 -1.675557 7 C py 26 -1.502167 3 C py + 6 2.452031 1 C s 53 2.335297 6 C py + 15 -2.292726 2 C s 24 -2.028143 3 C s + 33 2.013257 4 C s 8 1.756639 1 C py + 16 1.701428 2 C px 34 -1.684507 4 C px + 62 -1.675574 7 C py 26 -1.502181 3 C py - Vector 73 Occ=0.000000D+00 E= 4.988003D-01 + Vector 73 Occ=0.000000D+00 E= 4.987996D-01 MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.152788 6 C py 6 1.996892 1 C s - 15 -1.830083 2 C s 8 1.681302 1 C py - 24 -1.659986 3 C s 61 1.664749 7 C px - 34 -1.633593 4 C px 33 1.549641 4 C s - 16 1.479976 2 C px 26 -1.304014 3 C py + 53 2.152712 6 C py 6 1.996773 1 C s + 15 -1.829970 2 C s 8 1.681251 1 C py + 24 -1.659890 3 C s 61 1.664729 7 C px + 34 -1.633528 4 C px 33 1.549540 4 C s + 16 1.479909 2 C px 26 -1.303938 3 C py - Vector 74 Occ=0.000000D+00 E= 5.115934D-01 + Vector 74 Occ=0.000000D+00 E= 5.115917D-01 MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.512093 6 C px 6 -1.316597 1 C s - 33 -1.300987 4 C s 15 1.201493 2 C s - 60 -1.189357 7 C s 7 -1.168229 1 C px - 24 1.165055 3 C s 35 -1.109058 4 C py - 62 1.076953 7 C py 61 0.898690 7 C px + 52 1.512043 6 C px 6 -1.316660 1 C s + 33 -1.301031 4 C s 15 1.201561 2 C s + 60 -1.189341 7 C s 7 -1.168185 1 C px + 24 1.165102 3 C s 35 -1.108984 4 C py + 62 1.076984 7 C py 61 0.898569 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266338304 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=266338304 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -29679,13 +29688,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02663749 y = -0.01417081 z = 0.08896053 + x = -0.02664035 y = -0.01417132 z = 0.08896278 moments of inertia (a.u.) ------------------ - 2475.278106467799 88.423330149359 72.202559224460 - 88.423330149359 1587.762311616456 -41.110500287516 - 72.202559224460 -41.110500287516 3657.181022646470 + 2475.282048115871 88.423960649830 72.204953122671 + 88.423960649830 1587.765177974737 -41.108302879406 + 72.204953122671 -41.108302879406 3657.179227925191 Multipole analysis of the density --------------------------------- @@ -29694,16 +29703,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.678921 -0.334581 -0.334581 1.348083 - 1 0 1 0 0.239442 -0.527414 -0.527414 1.294271 - 1 0 0 1 -0.806491 -3.667867 -3.667867 6.529242 + 1 1 0 0 0.678925 -0.334458 -0.334458 1.347842 + 1 0 1 0 0.239439 -0.527393 -0.527393 1.294225 + 1 0 0 1 -0.806512 -3.667969 -3.667969 6.529425 - 2 2 0 0 -51.866546 -398.768915 -398.768915 745.671285 - 2 1 1 0 -6.379421 26.103173 26.103173 -58.585768 - 2 1 0 1 0.635809 20.589520 20.589520 -40.543231 - 2 0 2 0 -44.635039 -658.970203 -658.970203 1273.305368 - 2 0 1 1 -2.748596 -5.680005 -5.680005 8.611414 - 2 0 0 2 -60.439396 -83.692872 -83.692872 106.946347 + 2 2 0 0 -51.866469 -398.768569 -398.768569 745.670669 + 2 1 1 0 -6.379314 26.103282 26.103282 -58.585878 + 2 1 0 1 0.636065 20.590188 20.590188 -40.544312 + 2 0 2 0 -44.634995 -658.970157 -658.970157 1273.305318 + 2 0 1 1 -2.748509 -5.679448 -5.679448 8.610388 + 2 0 0 2 -60.439476 -83.694033 -83.694033 106.948590 Parallel integral file used 508 records with 0 large values @@ -29724,27 +29733,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32693949 -2.30825837 0.20510097 - 2 C 6.0000 1.99238301 -0.87859311 -0.37333135 - 3 C 6.0000 0.89657176 -2.97117477 0.15669296 - 4 C 6.0000 2.06209804 -2.25316450 -0.13940664 - 5 C 6.0000 0.44222279 3.47723280 -0.27583519 - 6 C 6.0000 -0.42401150 -0.92284541 -0.03658468 - 7 C 6.0000 0.76370922 -0.21808209 -0.31934399 - 8 O 8.0000 -2.79606727 -0.99834304 0.35086833 - 9 O 8.0000 0.38738336 1.84313334 1.54240222 - 10 O 8.0000 -1.89625860 0.97346465 -0.33473280 - 11 C 6.0000 -1.78812110 -0.35480420 0.02515968 - 12 C 6.0000 0.51911495 2.12280672 0.35711602 - 13 O 8.0000 0.78960371 1.15675710 -0.62850872 - 14 H 1.0000 -2.83592307 1.24522179 -0.24924457 - 15 H 1.0000 -1.24246574 -2.84158593 0.43154742 - 16 H 1.0000 2.87862166 -0.29853557 -0.60012789 - 17 H 1.0000 0.94214041 -4.03781550 0.34511350 - 18 H 1.0000 3.02146709 -2.75765355 -0.18212451 - 19 H 1.0000 -0.42430253 3.50820003 -0.94424582 - 20 H 1.0000 0.34164341 4.23854777 0.49773699 - 21 H 1.0000 1.33273799 3.66972072 -0.88116768 + 1 C 6.0000 -0.32693820 -2.30825623 0.20511192 + 2 C 6.0000 1.99238258 -0.87859343 -0.37333840 + 3 C 6.0000 0.89657248 -2.97117325 0.15669666 + 4 C 6.0000 2.06209784 -2.25316509 -0.13941305 + 5 C 6.0000 0.44222986 3.47723817 -0.27582455 + 6 C 6.0000 -0.42401050 -0.92284414 -0.03657944 + 7 C 6.0000 0.76370973 -0.21808069 -0.31934339 + 8 O 8.0000 -2.79605927 -0.99833892 0.35090406 + 9 O 8.0000 0.38735864 1.84313357 1.54240746 + 10 O 8.0000 -1.89626654 0.97344638 -0.33478515 + 11 C 6.0000 -1.78812167 -0.35480775 0.02516098 + 12 C 6.0000 0.51910974 2.12280922 0.35712184 + 13 O 8.0000 0.78960716 1.15676062 -0.62850121 + 14 H 1.0000 -2.83593086 1.24520159 -0.24929963 + 15 H 1.0000 -1.24246339 -2.84158238 0.43156335 + 16 H 1.0000 2.87862044 -0.29853608 -0.60014030 + 17 H 1.0000 0.94214218 -4.03781382 0.34511911 + 18 H 1.0000 3.02146574 -2.75765648 -0.18213763 + 19 H 1.0000 -0.42431986 3.50822586 -0.94420274 + 20 H 1.0000 0.34169349 4.23855583 0.49775122 + 21 H 1.0000 1.33272850 3.66970588 -0.88118687 Atomic Mass ----------- @@ -29754,13 +29763,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.7967954613 + Effective nuclear repulsion energy (a.u.) 778.7964314985 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3480830497 1.2942707272 6.5292418826 + 1.3478419929 1.2942253281 6.5294251672 NWChem DFT Module @@ -29773,7 +29782,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495687393516 + Total DFT energy = -648.495687399589 @@ -29794,39 +29803,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.617826 -4.361976 0.387585 -0.000025 0.000050 -0.000395 - 2 C 3.765058 -1.660300 -0.705494 0.000074 0.000024 -0.000028 - 3 C 1.694275 -5.614706 0.296107 0.000120 0.000007 0.000155 - 4 C 3.896800 -4.257864 -0.263440 -0.000090 -0.000091 0.000028 - 5 C 0.835680 6.571017 -0.521253 0.000058 0.000053 -0.000025 - 6 C -0.801266 -1.743925 -0.069135 -0.000048 -0.000174 0.000005 - 7 C 1.443201 -0.412115 -0.603473 -0.000050 0.000020 -0.000044 - 8 O -5.283801 -1.886595 0.663045 0.000036 0.000028 0.000042 - 9 O 0.732048 3.483017 2.914718 0.000033 0.000020 -0.000005 - 10 O -3.583409 1.839581 -0.632553 0.000010 0.000035 -0.000007 - 11 C -3.379059 -0.670483 0.047545 -0.000073 -0.000014 0.000103 - 12 C 0.980985 4.011523 0.674851 -0.000010 -0.000090 0.000082 - 13 O 1.492135 2.185954 -1.187709 0.000063 0.000070 0.000045 - 14 H -5.359118 2.353128 -0.471004 -0.000013 -0.000007 -0.000031 - 15 H -2.347920 -5.369819 0.815506 0.000023 0.000009 0.000131 - 16 H 5.439806 -0.564150 -1.134077 0.000004 -0.000018 -0.000036 - 17 H 1.780387 -7.630365 0.652170 -0.000043 0.000034 -0.000032 - 18 H 5.709745 -5.211210 -0.344165 0.000003 0.000054 0.000046 - 19 H -0.801816 6.629537 -1.784366 -0.000005 -0.000004 -0.000041 - 20 H 0.645612 8.009694 0.940587 -0.000071 -0.000028 0.000015 - 21 H 2.518510 6.934767 -1.665165 0.000003 0.000020 -0.000007 + 1 C -0.617824 -4.361972 0.387605 -0.000026 0.000050 -0.000394 + 2 C 3.765057 -1.660301 -0.705507 0.000074 0.000024 -0.000028 + 3 C 1.694276 -5.614703 0.296114 0.000120 0.000007 0.000155 + 4 C 3.896800 -4.257865 -0.263452 -0.000090 -0.000091 0.000028 + 5 C 0.835693 6.571027 -0.521233 0.000058 0.000053 -0.000025 + 6 C -0.801264 -1.743923 -0.069125 -0.000048 -0.000173 0.000005 + 7 C 1.443202 -0.412113 -0.603472 -0.000049 0.000021 -0.000044 + 8 O -5.283786 -1.886587 0.663113 0.000038 0.000029 0.000041 + 9 O 0.732002 3.483017 2.914727 0.000033 0.000019 -0.000002 + 10 O -3.583424 1.839547 -0.632652 0.000010 0.000036 -0.000007 + 11 C -3.379060 -0.670489 0.047547 -0.000076 -0.000016 0.000103 + 12 C 0.980975 4.011528 0.674862 -0.000009 -0.000089 0.000078 + 13 O 1.492141 2.185961 -1.187695 0.000063 0.000070 0.000046 + 14 H -5.359132 2.353090 -0.471108 -0.000013 -0.000007 -0.000031 + 15 H -2.347915 -5.369812 0.815536 0.000023 0.000010 0.000130 + 16 H 5.439804 -0.564151 -1.134101 0.000004 -0.000018 -0.000036 + 17 H 1.780391 -7.630362 0.652181 -0.000043 0.000034 -0.000032 + 18 H 5.709742 -5.211215 -0.344190 0.000003 0.000054 0.000046 + 19 H -0.801848 6.629586 -1.784284 -0.000005 -0.000004 -0.000041 + 20 H 0.645707 8.009709 0.940613 -0.000071 -0.000027 0.000015 + 21 H 2.518492 6.934739 -1.665202 0.000003 0.000020 -0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.57 | + | CPU | 0.07 | 15.91 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 15.94 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -648.49568739 -1.6D-06 0.00009 0.00003 0.00408 0.01575 2185.7 +@ 21 -648.49568740 -1.6D-06 0.00009 0.00003 0.00410 0.01597 2168.4 ok ok @@ -29844,93 +29853,93 @@ rate(mb/s): 0.00e+00 0.00e+00 4 Stretch 2 4 1.39608 0.00001 5 Stretch 2 7 1.39600 0.00003 6 Stretch 2 16 1.08320 0.00000 - 7 Stretch 3 4 1.40059 -0.00006 + 7 Stretch 3 4 1.40059 -0.00005 8 Stretch 3 17 1.08411 -0.00004 9 Stretch 4 18 1.08477 -0.00002 10 Stretch 5 12 1.49700 0.00006 11 Stretch 5 19 1.09480 0.00003 12 Stretch 5 20 1.09001 -0.00000 13 Stretch 5 21 1.09384 0.00001 - 14 Stretch 6 7 1.40972 0.00008 + 14 Stretch 6 7 1.40973 0.00008 15 Stretch 6 11 1.47894 0.00006 16 Stretch 7 13 1.40941 0.00003 - 17 Stretch 8 11 1.23943 -0.00003 + 17 Stretch 8 11 1.23943 -0.00004 18 Stretch 9 12 1.22494 -0.00001 19 Stretch 10 11 1.38040 0.00004 20 Stretch 10 14 0.98190 0.00001 21 Stretch 12 13 1.40637 -0.00001 - 22 Bend 1 3 4 119.63741 0.00002 + 22 Bend 1 3 4 119.63746 0.00002 23 Bend 1 3 17 119.95470 -0.00003 - 24 Bend 1 6 7 117.88475 -0.00001 - 25 Bend 1 6 11 115.71083 0.00001 - 26 Bend 2 4 3 119.90864 0.00001 - 27 Bend 2 4 18 119.70060 -0.00003 - 28 Bend 2 7 6 120.84717 -0.00002 - 29 Bend 2 7 13 115.90529 0.00001 - 30 Bend 3 1 6 121.49655 0.00004 - 31 Bend 3 1 15 121.02519 -0.00003 - 32 Bend 3 4 18 120.38962 0.00001 - 33 Bend 4 2 7 120.22034 -0.00003 - 34 Bend 4 2 16 121.43168 0.00001 - 35 Bend 4 3 17 120.40768 0.00001 - 36 Bend 5 12 9 127.60209 -0.00000 - 37 Bend 5 12 13 109.57549 -0.00001 + 24 Bend 1 6 7 117.88480 -0.00001 + 25 Bend 1 6 11 115.71065 0.00001 + 26 Bend 2 4 3 119.90861 0.00001 + 27 Bend 2 4 18 119.70066 -0.00003 + 28 Bend 2 7 6 120.84713 -0.00003 + 29 Bend 2 7 13 115.90522 0.00001 + 30 Bend 3 1 6 121.49650 0.00004 + 31 Bend 3 1 15 121.02524 -0.00003 + 32 Bend 3 4 18 120.38958 0.00001 + 33 Bend 4 2 7 120.22036 -0.00003 + 34 Bend 4 2 16 121.43171 0.00001 + 35 Bend 4 3 17 120.40762 0.00001 + 36 Bend 5 12 9 127.60193 -0.00000 + 37 Bend 5 12 13 109.57562 -0.00001 38 Bend 6 1 15 117.47825 -0.00001 - 39 Bend 6 7 13 123.17134 0.00002 + 39 Bend 6 7 13 123.17147 0.00002 40 Bend 6 11 8 124.16894 0.00000 - 41 Bend 6 11 10 115.52784 -0.00000 - 42 Bend 7 2 16 118.34797 0.00002 - 43 Bend 7 6 11 126.40283 0.00000 - 44 Bend 7 13 12 120.85025 -0.00003 - 45 Bend 8 11 10 120.29276 0.00000 - 46 Bend 9 12 13 122.81948 0.00002 - 47 Bend 11 10 14 108.57722 0.00000 - 48 Bend 12 5 19 108.92836 -0.00000 - 49 Bend 12 5 20 109.66978 -0.00002 - 50 Bend 12 5 21 110.57186 0.00002 - 51 Bend 19 5 20 109.90718 -0.00000 - 52 Bend 19 5 21 107.54883 -0.00001 - 53 Bend 20 5 21 110.17905 0.00002 - 54 Torsion 1 3 4 2 0.50493 0.00001 - 55 Torsion 1 3 4 18 -179.88522 -0.00000 - 56 Torsion 1 6 7 2 0.76817 -0.00001 - 57 Torsion 1 6 7 13 177.46228 0.00002 - 58 Torsion 1 6 11 8 4.67378 0.00001 - 59 Torsion 1 6 11 10 -174.14914 0.00001 - 60 Torsion 2 4 3 17 -179.66158 -0.00000 - 61 Torsion 2 7 6 11 -178.75092 -0.00004 - 62 Torsion 2 7 13 12 -112.64705 -0.00001 - 63 Torsion 3 1 6 7 -0.56491 0.00004 - 64 Torsion 3 1 6 11 179.00549 0.00006 - 65 Torsion 3 4 2 7 -0.30262 0.00002 - 66 Torsion 3 4 2 16 179.73388 0.00000 - 67 Torsion 4 2 7 6 -0.34679 -0.00001 - 68 Torsion 4 2 7 13 -177.27075 -0.00004 - 69 Torsion 4 3 1 6 -0.06350 -0.00003 - 70 Torsion 4 3 1 15 179.97239 0.00004 - 71 Torsion 5 12 13 7 -172.82760 0.00003 - 72 Torsion 6 1 3 17 -179.89774 -0.00003 - 73 Torsion 6 7 2 16 179.61782 0.00000 - 74 Torsion 6 7 13 12 70.50807 -0.00004 - 75 Torsion 6 11 10 14 -179.47502 -0.00002 - 76 Torsion 7 2 4 18 -179.91516 0.00003 - 77 Torsion 7 6 1 15 179.40042 -0.00003 - 78 Torsion 7 6 11 8 -175.79800 0.00003 - 79 Torsion 7 6 11 10 5.37908 0.00003 - 80 Torsion 7 13 12 9 7.75353 0.00001 - 81 Torsion 8 11 10 14 1.65287 -0.00001 - 82 Torsion 9 12 5 19 -114.78541 -0.00000 - 83 Torsion 9 12 5 20 5.53605 -0.00002 - 84 Torsion 9 12 5 21 127.23399 -0.00000 - 85 Torsion 11 6 1 15 -1.02918 -0.00001 - 86 Torsion 11 6 7 13 -2.05681 -0.00001 - 87 Torsion 13 7 2 16 2.69386 -0.00003 - 88 Torsion 13 12 5 19 65.83102 -0.00002 - 89 Torsion 13 12 5 20 -173.84753 -0.00004 - 90 Torsion 13 12 5 21 -52.14959 -0.00002 - 91 Torsion 15 1 3 17 0.13814 0.00004 - 92 Torsion 16 2 4 18 0.12134 0.00001 - 93 Torsion 17 3 4 18 -0.05174 -0.00001 + 41 Bend 6 11 10 115.52765 -0.00000 + 42 Bend 7 2 16 118.34792 0.00002 + 43 Bend 7 6 11 126.40296 0.00000 + 44 Bend 7 13 12 120.85047 -0.00003 + 45 Bend 8 11 10 120.29295 0.00000 + 46 Bend 9 12 13 122.81950 0.00002 + 47 Bend 11 10 14 108.57709 0.00000 + 48 Bend 12 5 19 108.92818 -0.00000 + 49 Bend 12 5 20 109.66987 -0.00002 + 50 Bend 12 5 21 110.57193 0.00002 + 51 Bend 19 5 20 109.90699 -0.00000 + 52 Bend 19 5 21 107.54903 -0.00001 + 53 Bend 20 5 21 110.17905 0.00001 + 54 Torsion 1 3 4 2 0.50505 0.00001 + 55 Torsion 1 3 4 18 -179.88514 -0.00000 + 56 Torsion 1 6 7 2 0.76860 -0.00001 + 57 Torsion 1 6 7 13 177.46293 0.00002 + 58 Torsion 1 6 11 8 4.67577 0.00001 + 59 Torsion 1 6 11 10 -174.14683 0.00001 + 60 Torsion 2 4 3 17 -179.66149 -0.00000 + 61 Torsion 2 7 6 11 -178.75028 -0.00003 + 62 Torsion 2 7 13 12 -112.64779 -0.00001 + 63 Torsion 3 1 6 7 -0.56532 0.00004 + 64 Torsion 3 1 6 11 179.00490 0.00006 + 65 Torsion 3 4 2 7 -0.30270 0.00002 + 66 Torsion 3 4 2 16 179.73373 0.00000 + 67 Torsion 4 2 7 6 -0.34698 -0.00001 + 68 Torsion 4 2 7 13 -177.27116 -0.00004 + 69 Torsion 4 3 1 6 -0.06336 -0.00003 + 70 Torsion 4 3 1 15 179.97222 0.00004 + 71 Torsion 5 12 13 7 -172.82783 0.00003 + 72 Torsion 6 1 3 17 -179.89758 -0.00003 + 73 Torsion 6 7 2 16 179.61770 0.00000 + 74 Torsion 6 7 13 12 70.50712 -0.00003 + 75 Torsion 6 11 10 14 -179.47532 -0.00002 + 76 Torsion 7 2 4 18 -179.91522 0.00003 + 77 Torsion 7 6 1 15 179.40032 -0.00003 + 78 Torsion 7 6 11 8 -175.79621 0.00003 + 79 Torsion 7 6 11 10 5.38119 0.00003 + 80 Torsion 7 13 12 9 7.75311 0.00001 + 81 Torsion 8 11 10 14 1.65289 -0.00001 + 82 Torsion 9 12 5 19 -114.78212 -0.00000 + 83 Torsion 9 12 5 20 5.53906 -0.00002 + 84 Torsion 9 12 5 21 127.23711 -0.00000 + 85 Torsion 11 6 1 15 -1.02947 -0.00001 + 86 Torsion 11 6 7 13 -2.05595 -0.00001 + 87 Torsion 13 7 2 16 2.69352 -0.00003 + 88 Torsion 13 12 5 19 65.83410 -0.00002 + 89 Torsion 13 12 5 20 -173.84473 -0.00004 + 90 Torsion 13 12 5 21 -52.14667 -0.00002 + 91 Torsion 15 1 3 17 0.13799 0.00004 + 92 Torsion 16 2 4 18 0.12121 0.00001 + 93 Torsion 17 3 4 18 -0.05167 -0.00001 NWChem DFT Module @@ -30011,21 +30020,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 2158.1 - Time prior to 1st pass: 2158.1 + Time after variat. SCF: 2048.7 + Time prior to 1st pass: 2048.7 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.961D+06 #integrals = 2.215D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -30034,21 +30043,21 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956187422 -1.43D+03 1.56D-04 2.56D-04 2176.7 - d= 0,ls=0.0,diis 2 -648.4956884114 -6.97D-05 2.25D-05 2.70D-06 2183.2 - d= 0,ls=0.0,diis 3 -648.4956889990 -5.88D-07 1.05D-05 1.77D-06 2189.7 - d= 0,ls=0.0,diis 4 -648.4956891180 -1.19D-07 4.22D-06 5.89D-07 2196.4 + d= 0,ls=0.0,diis 1 -648.4956175940 -1.43D+03 1.58D-04 2.61D-04 2067.4 + d= 0,ls=0.0,diis 2 -648.4956884071 -7.08D-05 2.26D-05 2.74D-06 2073.2 + d= 0,ls=0.0,diis 3 -648.4956890171 -6.10D-07 1.04D-05 1.67D-06 2078.9 + d= 0,ls=0.0,diis 4 -648.4956891217 -1.05D-07 4.34D-06 6.32D-07 2084.7 - Total DFT energy = -648.495689118010 - One electron energy = -2428.804318358506 - Coulomb energy = 1087.691730630784 - Exchange-Corr. energy = -86.121696174477 - Nuclear repulsion energy = 778.738594784189 + Total DFT energy = -648.495689121666 + One electron energy = -2428.806070025462 + Coulomb energy = 1087.692596999596 + Exchange-Corr. energy = -86.121702487844 + Nuclear repulsion energy = 778.739486392043 - Numeric. integr. density = 93.999971634322 + Numeric. integr. density = 93.999971629939 - Total iterative time = 38.3s + Total iterative time = 36.0s @@ -30061,564 +30070,564 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 37 0.995338 5 C s - Vector 14 Occ=2.000000D+00 E=-1.123279D+00 + Vector 14 Occ=2.000000D+00 E=-1.123280D+00 MO Center= -1.5D+00, 4.8D-01, -3.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.321790 10 O s 83 0.299983 10 O s - 92 0.210428 11 C s 65 0.200285 8 O s - 114 0.194129 13 O s 69 0.184495 8 O s - 110 0.160534 13 O s + 87 0.321781 10 O s 83 0.299974 10 O s + 92 0.210418 11 C s 65 0.200273 8 O s + 114 0.194153 13 O s 69 0.184484 8 O s + 110 0.160555 13 O s Vector 15 Occ=2.000000D+00 E=-1.113998D+00 - MO Center= -4.8D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 + MO Center= -4.9D-02, 1.1D+00, 1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.323157 13 O s 110 0.287467 13 O s - 74 0.215034 9 O s 78 0.209403 9 O s - 101 0.204966 12 C s 87 -0.173394 10 O s - 83 -0.160696 10 O s + 114 0.323143 13 O s 110 0.287454 13 O s + 74 0.215027 9 O s 78 0.209395 9 O s + 101 0.204958 12 C s 87 -0.173419 10 O s + 83 -0.160720 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040172D+00 + Vector 16 Occ=2.000000D+00 E=-1.040173D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353586 13 O s 74 -0.350462 9 O s - 78 -0.346775 9 O s 110 0.280189 13 O s - 104 -0.216896 12 C pz 73 0.158688 9 O s + 114 -0.353587 13 O s 74 0.350462 9 O s + 78 0.346774 9 O s 110 -0.280190 13 O s + 104 0.216898 12 C pz 73 -0.158688 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030267D+00 + Vector 17 Occ=2.000000D+00 E=-1.030266D+00 MO Center= -2.3D+00, -2.0D-01, 5.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377075 8 O s 65 0.351169 8 O s - 87 -0.352461 10 O s 83 -0.297569 10 O s - 94 -0.180744 11 C py 64 -0.160877 8 O s + 69 0.377078 8 O s 65 0.351172 8 O s + 87 -0.352458 10 O s 83 -0.297567 10 O s + 94 -0.180746 11 C py 64 -0.160879 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821443D-01 + Vector 18 Occ=2.000000D+00 E=-8.821447D-01 MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.201826 6 C s 2 0.179619 1 C s - 56 0.172641 7 C s 11 0.169296 2 C s + 56 0.172642 7 C s 11 0.169296 2 C s 20 0.166827 3 C s 29 0.167611 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919953D-01 + Vector 19 Occ=2.000000D+00 E=-7.919955D-01 MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226262 4 C s 47 -0.221062 6 C s - 20 0.167978 3 C s 33 0.161271 4 C s + 29 0.226265 4 C s 47 -0.221066 6 C s + 20 0.167977 3 C s 33 0.161272 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861414D-01 + Vector 20 Occ=2.000000D+00 E=-7.861415D-01 MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195180 1 C s 11 -0.191720 2 C s + 2 0.195181 1 C s 11 -0.191718 2 C s 38 0.180584 5 C s 42 0.162143 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513231D-01 + Vector 21 Occ=2.000000D+00 E=-7.513229D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261593 5 C s 42 0.240332 5 C s - 20 -0.185229 3 C s 11 0.154976 2 C s + 38 0.261595 5 C s 42 0.240333 5 C s + 20 -0.185227 3 C s 11 0.154975 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837310D-01 + Vector 22 Occ=2.000000D+00 E=-6.837314D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.207651 11 C s 29 0.192658 4 C s - 96 0.171067 11 C s 84 0.167482 10 O px - 85 -0.162507 10 O py + 96 0.171067 11 C s 84 0.167481 10 O px + 85 -0.162511 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471271D-01 + Vector 23 Occ=2.000000D+00 E=-6.471274D-01 MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258146 13 O py 20 -0.174243 3 C s + 112 0.258147 13 O py 20 -0.174243 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138520D-01 + Vector 24 Occ=2.000000D+00 E=-6.138522D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218903 7 C px 85 -0.176400 10 O py - 48 -0.175099 6 C px 11 0.152643 2 C s + 57 0.218904 7 C px 85 -0.176408 10 O py + 48 -0.175095 6 C px 11 0.152643 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914511D-01 + Vector 25 Occ=2.000000D+00 E=-5.914515D-01 MO Center= 1.1D-01, -2.9D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192234 13 O py 85 -0.190068 10 O py - 58 -0.183326 7 C py 94 0.176414 11 C py - 48 0.151000 6 C px + 112 -0.192237 13 O py 85 0.190068 10 O py + 58 0.183329 7 C py 94 -0.176414 11 C py + 48 -0.151005 6 C px - Vector 26 Occ=2.000000D+00 E=-5.319231D-01 + Vector 26 Occ=2.000000D+00 E=-5.319235D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195511 3 C py 94 0.194284 11 C py - 13 -0.184690 2 C py 85 -0.183752 10 O py - 124 -0.161564 17 H s 6 0.150840 1 C s + 22 -0.195511 3 C py 94 -0.194288 11 C py + 13 0.184691 2 C py 85 0.183755 10 O py + 124 0.161563 17 H s 6 -0.150841 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100889D-01 + Vector 27 Occ=2.000000D+00 E=-5.100894D-01 MO Center= 2.8D-01, -7.7D-01, -2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210248 8 O s 30 0.195581 4 C px - 57 -0.191478 7 C px 111 -0.171170 13 O px - 4 -0.164874 1 C py 12 0.159142 2 C px + 69 0.210251 8 O s 30 0.195577 4 C px + 57 -0.191476 7 C px 111 -0.171172 13 O px + 4 -0.164875 1 C py 12 0.159140 2 C px - Vector 28 Occ=2.000000D+00 E=-4.989871D-01 + Vector 28 Occ=2.000000D+00 E=-4.989868D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.285958 12 C py 41 0.216886 5 C pz - 76 0.209740 9 O py 40 -0.199593 5 C py - 105 0.173358 12 C s 78 -0.169477 9 O s + 103 0.285961 12 C py 41 0.216886 5 C pz + 76 0.209742 9 O py 40 -0.199595 5 C py + 105 0.173359 12 C s 78 -0.169474 9 O s 101 0.168815 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863240D-01 + Vector 29 Occ=2.000000D+00 E=-4.863246D-01 MO Center= 4.2D-01, -2.2D-01, -5.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203358 4 C px 51 0.163593 6 C s - 97 -0.159296 11 C px 85 -0.157617 10 O py - 126 0.156556 18 H s 102 0.154265 12 C px + 30 0.203362 4 C px 51 0.163596 6 C s + 97 -0.159297 11 C px 85 -0.157618 10 O py + 126 0.156559 18 H s 102 0.154263 12 C px - Vector 30 Occ=2.000000D+00 E=-4.731098D-01 + Vector 30 Occ=2.000000D+00 E=-4.731100D-01 MO Center= 4.0D-01, 8.5D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.301969 9 O s 77 0.265302 9 O pz - 113 -0.230302 13 O pz 74 0.157115 9 O s - 104 -0.150689 12 C pz + 78 0.301968 9 O s 77 0.265299 9 O pz + 113 -0.230314 13 O pz 74 0.157113 9 O s + 104 -0.150684 12 C pz - Vector 31 Occ=2.000000D+00 E=-4.710188D-01 + Vector 31 Occ=2.000000D+00 E=-4.710189D-01 MO Center= -9.7D-01, -7.6D-01, 3.9D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.254281 8 O s 84 0.251246 10 O px - 87 0.213174 10 O s 67 -0.193898 8 O py - 66 -0.188761 8 O px 57 0.175254 7 C px - 21 0.162130 3 C px 31 -0.156845 4 C py - 3 -0.154414 1 C px 12 -0.154750 2 C px + 69 0.254283 8 O s 84 0.251238 10 O px + 87 0.213165 10 O s 67 -0.193891 8 O py + 66 -0.188783 8 O px 57 0.175234 7 C px + 21 0.162133 3 C px 31 -0.156876 4 C py + 3 -0.154420 1 C px 12 -0.154731 2 C px - Vector 32 Occ=2.000000D+00 E=-4.602847D-01 + Vector 32 Occ=2.000000D+00 E=-4.602843D-01 MO Center= -1.8D-01, 9.4D-01, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.215835 5 C px 102 0.192661 12 C px - 75 0.165134 9 O px 86 -0.158394 10 O pz - 69 0.157150 8 O s + 39 0.215825 5 C px 102 0.192661 12 C px + 75 0.165134 9 O px 86 -0.158409 10 O pz + 69 0.157166 8 O s - Vector 33 Occ=2.000000D+00 E=-4.533831D-01 + Vector 33 Occ=2.000000D+00 E=-4.533830D-01 MO Center= -1.2D+00, 1.0D-01, 2.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.274244 11 C pz 68 0.255389 8 O pz - 86 0.254450 10 O pz 90 0.162259 10 O pz - 99 0.155911 11 C pz + 95 0.274238 11 C pz 68 0.255379 8 O pz + 86 0.254447 10 O pz 90 0.162257 10 O pz + 99 0.155907 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501601D-01 + Vector 34 Occ=2.000000D+00 E=-4.501604D-01 MO Center= 6.0D-01, -8.8D-01, -2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230069 1 C py 12 0.228186 2 C px - 122 0.193215 16 H s 13 0.188363 2 C py - 3 0.174714 1 C px 120 -0.170375 15 H s - 49 -0.168194 6 C py + 4 0.230067 1 C py 12 0.228178 2 C px + 122 0.193210 16 H s 13 0.188364 2 C py + 3 0.174708 1 C px 120 -0.170370 15 H s + 49 -0.168198 6 C py - Vector 35 Occ=2.000000D+00 E=-4.183670D-01 + Vector 35 Occ=2.000000D+00 E=-4.183667D-01 MO Center= 4.9D-01, 2.7D+00, 2.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.327553 5 C pz 130 0.254234 20 H s - 131 0.207304 20 H s 40 0.200383 5 C py - 132 -0.163069 21 H s + 131 0.207304 20 H s 40 0.200385 5 C py + 132 -0.163070 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089465D-01 + Vector 36 Occ=2.000000D+00 E=-4.089467D-01 MO Center= 4.6D-01, 3.3D-02, 2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270428 9 O pz 113 0.196056 13 O pz - 104 -0.193261 12 C pz 22 0.184086 3 C py - 81 0.151443 9 O pz + 77 0.270433 9 O pz 113 0.196052 13 O pz + 104 -0.193264 12 C pz 22 0.184085 3 C py + 81 0.151445 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.039075D-01 + Vector 37 Occ=2.000000D+00 E=-4.039071D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281602 8 O px 84 0.279951 10 O px - 53 -0.178812 6 C py 87 0.179057 10 O s - 85 0.177220 10 O py 97 0.175228 11 C px - 70 0.169971 8 O px 93 -0.157257 11 C px - 51 -0.154779 6 C s 88 0.151607 10 O px + 66 0.281600 8 O px 84 0.279951 10 O px + 53 -0.178813 6 C py 87 0.179055 10 O s + 85 0.177220 10 O py 97 0.175226 11 C px + 70 0.169970 8 O px 93 -0.157257 11 C px + 51 -0.154776 6 C s 88 0.151608 10 O px Vector 38 Occ=2.000000D+00 E=-3.933811D-01 MO Center= 7.2D-01, 4.7D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252703 13 O px 39 -0.234583 5 C px - 21 -0.218301 3 C px 30 0.202491 4 C px - 3 0.183986 1 C px 115 0.154571 13 O px - 75 0.151584 9 O px 128 0.150300 19 H s + 111 0.252701 13 O px 39 -0.234585 5 C px + 21 -0.218305 3 C px 30 0.202495 4 C px + 3 0.183991 1 C px 115 0.154569 13 O px + 75 0.151575 9 O px 128 0.150300 19 H s - Vector 39 Occ=2.000000D+00 E=-3.834953D-01 + Vector 39 Occ=2.000000D+00 E=-3.834950D-01 MO Center= 6.3D-01, -1.4D+00, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.217057 4 C py 4 0.199845 1 C py - 22 -0.194350 3 C py 13 -0.167787 2 C py - 23 0.164420 3 C pz 124 0.163243 17 H s - 14 0.161323 2 C pz 125 0.151219 17 H s + 31 0.217057 4 C py 4 0.199843 1 C py + 22 -0.194349 3 C py 13 -0.167786 2 C py + 23 0.164422 3 C pz 124 0.163242 17 H s + 14 0.161326 2 C pz 125 0.151218 17 H s - Vector 40 Occ=2.000000D+00 E=-3.692004D-01 + Vector 40 Occ=2.000000D+00 E=-3.692000D-01 MO Center= 2.5D-01, 2.7D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290556 9 O px 102 0.196168 12 C px - 79 0.184062 9 O px 57 -0.180638 7 C px - 30 -0.171037 4 C px 3 -0.165606 1 C px - 21 0.160318 3 C px 39 -0.152869 5 C px + 75 0.290561 9 O px 102 0.196171 12 C px + 79 0.184064 9 O px 57 -0.180637 7 C px + 30 -0.171031 4 C px 3 -0.165600 1 C px + 21 0.160313 3 C px 39 -0.152871 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638539D-01 + Vector 41 Occ=2.000000D+00 E=-3.638543D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272369 13 O pz 117 0.187436 13 O pz - 5 -0.185859 1 C pz 32 -0.185408 4 C pz - 112 -0.170661 13 O py 49 -0.157999 6 C py - 77 0.150318 9 O pz + 113 0.272371 13 O pz 117 0.187437 13 O pz + 5 -0.185858 1 C pz 32 -0.185407 4 C pz + 112 -0.170660 13 O py 49 -0.157996 6 C py + 77 0.150320 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.251511D-01 + Vector 42 Occ=2.000000D+00 E=-3.251515D-01 MO Center= -1.7D+00, 1.7D-01, -5.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.419312 10 O pz 68 -0.367612 8 O pz - 90 0.329557 10 O pz 72 -0.259373 8 O pz - 111 0.205167 13 O px 115 0.150095 13 O px + 86 0.419312 10 O pz 68 -0.367613 8 O pz + 90 0.329558 10 O pz 72 -0.259374 8 O pz + 111 0.205183 13 O px 115 0.150107 13 O px - Vector 43 Occ=2.000000D+00 E=-3.143417D-01 + Vector 43 Occ=2.000000D+00 E=-3.143408D-01 MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.425908 13 O px 75 -0.342544 9 O px - 115 0.315267 13 O px 79 -0.241954 9 O px - 86 -0.207688 10 O pz 90 -0.152592 10 O pz + 111 0.425905 13 O px 75 -0.342542 9 O px + 115 0.315265 13 O px 79 -0.241952 9 O px + 86 -0.207706 10 O pz 90 -0.152605 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885250D-01 + Vector 44 Occ=2.000000D+00 E=-2.885246D-01 MO Center= -1.8D+00, -1.7D-01, 3.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.437078 8 O py 71 0.288236 8 O py - 66 -0.278114 8 O px 76 -0.268212 9 O py - 51 0.253429 6 C s 85 0.203487 10 O py - 98 0.199927 11 C py 89 0.195556 10 O py - 87 -0.174009 10 O s 70 -0.172195 8 O px + 67 0.437080 8 O py 71 0.288237 8 O py + 66 -0.278108 8 O px 76 -0.268218 9 O py + 51 0.253428 6 C s 85 0.203488 10 O py + 98 0.199929 11 C py 89 0.195557 10 O py + 87 -0.174008 10 O s 70 -0.172191 8 O px - Vector 45 Occ=2.000000D+00 E=-2.847575D-01 + Vector 45 Occ=2.000000D+00 E=-2.847570D-01 MO Center= -1.5D-01, 9.7D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.482825 9 O py 80 0.313921 9 O py - 67 0.234776 8 O py 42 -0.201822 5 C s - 114 0.181964 13 O s 71 0.159335 8 O py - 107 0.152961 12 C py + 76 0.482821 9 O py 80 0.313918 9 O py + 67 0.234788 8 O py 42 -0.201821 5 C s + 114 0.181966 13 O s 71 0.159342 8 O py + 107 0.152959 12 C py - Vector 46 Occ=2.000000D+00 E=-2.731606D-01 + Vector 46 Occ=2.000000D+00 E=-2.731611D-01 MO Center= 3.7D-01, -1.4D+00, -7.0D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316709 6 C pz 32 -0.287600 4 C pz - 14 -0.234064 2 C pz 54 0.229523 6 C pz - 5 0.227231 1 C pz 68 -0.219727 8 O pz - 36 -0.204316 4 C pz 18 -0.163144 2 C pz - 72 -0.160518 8 O pz + 50 0.316710 6 C pz 32 -0.287602 4 C pz + 14 -0.234068 2 C pz 54 0.229526 6 C pz + 5 0.227234 1 C pz 68 -0.219730 8 O pz + 36 -0.204317 4 C pz 18 -0.163146 2 C pz + 72 -0.160521 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.604537D-01 + Vector 47 Occ=2.000000D+00 E=-2.604540D-01 MO Center= 7.5D-01, -9.4D-01, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293071 3 C pz 59 -0.288274 7 C pz - 113 0.245576 13 O pz 14 -0.222285 2 C pz - 27 0.212486 3 C pz 117 0.200020 13 O pz - 5 0.195644 1 C pz 63 -0.173918 7 C pz - 18 -0.169606 2 C pz + 23 0.293072 3 C pz 59 -0.288274 7 C pz + 113 0.245577 13 O pz 14 -0.222284 2 C pz + 27 0.212486 3 C pz 117 0.200022 13 O pz + 5 0.195643 1 C pz 63 -0.173918 7 C pz + 18 -0.169605 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.429982D-02 + Vector 48 Occ=0.000000D+00 E=-6.430029D-02 MO Center= -4.0D-01, -1.0D+00, -4.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.325728 11 C pz 36 0.317775 4 C pz - 54 0.275797 6 C pz 32 0.274330 4 C pz - 68 -0.270572 8 O pz 72 -0.260004 8 O pz - 9 -0.251307 1 C pz 99 0.245670 11 C pz - 59 -0.232393 7 C pz 63 -0.231285 7 C pz + 95 0.325734 11 C pz 36 0.317775 4 C pz + 54 0.275803 6 C pz 32 0.274331 4 C pz + 68 -0.270578 8 O pz 72 -0.260010 8 O pz + 9 -0.251307 1 C pz 99 0.245671 11 C pz + 59 -0.232391 7 C pz 63 -0.231281 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.013610D-02 + Vector 49 Occ=0.000000D+00 E=-2.013559D-02 MO Center= 7.8D-01, -5.9D-01, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378836 2 C pz 9 0.367698 1 C pz - 27 -0.330945 3 C pz 63 -0.297350 7 C pz - 102 0.295249 12 C px 14 0.285976 2 C pz - 5 0.279272 1 C pz 59 -0.279724 7 C pz - 106 0.260557 12 C px 23 -0.248666 3 C pz + 18 0.378844 2 C pz 9 0.367708 1 C pz + 27 -0.330961 3 C pz 63 -0.297367 7 C pz + 102 0.295223 12 C px 14 0.285982 2 C pz + 5 0.279280 1 C pz 59 -0.279738 7 C pz + 106 0.260535 12 C px 23 -0.248678 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.945229D-03 + Vector 50 Occ=0.000000D+00 E=-4.944419D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.472758 12 C px 106 0.398749 12 C px - 79 -0.335039 9 O px 75 -0.330596 9 O px - 129 0.331359 19 H s 133 -0.260703 21 H s - 27 0.239449 3 C pz 63 0.238099 7 C pz - 15 0.215932 2 C s 9 -0.211830 1 C pz + 102 0.472777 12 C px 106 0.398766 12 C px + 79 -0.335053 9 O px 75 -0.330608 9 O px + 129 0.331374 19 H s 133 -0.260709 21 H s + 27 0.239431 3 C pz 63 0.238079 7 C pz + 15 0.215938 2 C s 9 -0.211810 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.916146D-02 + Vector 51 Occ=0.000000D+00 E= 3.916171D-02 MO Center= -2.7D-01, -1.2D+00, -7.8D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.447412 4 C pz 95 -0.434751 11 C pz - 99 -0.419669 11 C pz 27 -0.326877 3 C pz - 54 0.327714 6 C pz 18 -0.310062 2 C pz - 32 0.288475 4 C pz 72 0.270016 8 O pz - 50 0.259438 6 C pz 68 0.248796 8 O pz + 36 0.447418 4 C pz 95 -0.434764 11 C pz + 99 -0.419680 11 C pz 27 -0.326880 3 C pz + 54 0.327707 6 C pz 18 -0.310064 2 C pz + 32 0.288478 4 C pz 72 0.270022 8 O pz + 50 0.259439 6 C pz 68 0.248801 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.918981D-02 + Vector 52 Occ=0.000000D+00 E= 5.918893D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.322875 14 H s 87 -0.823281 10 O s - 96 0.507064 11 C s 52 0.442199 6 C px - 88 0.438033 10 O px 42 -0.379104 5 C s - 129 0.373144 19 H s 60 -0.370582 7 C s - 84 0.273237 10 O px 51 -0.271220 6 C s + 119 1.322877 14 H s 87 -0.823283 10 O s + 96 0.507064 11 C s 52 0.442203 6 C px + 88 0.438031 10 O px 42 -0.379109 5 C s + 129 0.373150 19 H s 60 -0.370588 7 C s + 84 0.273236 10 O px 51 -0.271222 6 C s - Vector 53 Occ=0.000000D+00 E= 8.470662D-02 + Vector 53 Occ=0.000000D+00 E= 8.470676D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965238 18 H s 123 0.823209 16 H s - 33 -0.803571 4 C s 125 0.735513 17 H s - 24 -0.665005 3 C s 42 0.561473 5 C s - 121 0.499353 15 H s 15 -0.474555 2 C s - 114 0.462082 13 O s 6 -0.438534 1 C s + 127 0.965247 18 H s 123 0.823215 16 H s + 33 -0.803578 4 C s 125 0.735527 17 H s + 24 -0.665012 3 C s 42 0.561454 5 C s + 121 0.499358 15 H s 15 -0.474561 2 C s + 114 0.462070 13 O s 6 -0.438537 1 C s - Vector 54 Occ=0.000000D+00 E= 1.112911D-01 + Vector 54 Occ=0.000000D+00 E= 1.112922D-01 MO Center= 5.6D-01, 2.7D+00, -3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.113985 5 C s 133 -1.085553 21 H s - 131 -0.990357 20 H s 129 -0.848008 19 H s - 105 -0.635353 12 C s 114 0.457285 13 O s - 125 -0.418854 17 H s 123 -0.395203 16 H s - 119 0.364821 14 H s 127 -0.333386 18 H s + 42 2.113994 5 C s 133 -1.085562 21 H s + 131 -0.990377 20 H s 129 -0.847999 19 H s + 105 -0.635334 12 C s 114 0.457284 13 O s + 125 -0.418848 17 H s 123 -0.395185 16 H s + 119 0.364825 14 H s 127 -0.333373 18 H s - Vector 55 Occ=0.000000D+00 E= 1.283811D-01 + Vector 55 Occ=0.000000D+00 E= 1.283817D-01 MO Center= 7.7D-01, 2.7D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.024941 17 H s 133 -0.861005 21 H s - 24 -0.708877 3 C s 45 -0.712162 5 C pz - 129 -0.708020 19 H s 114 -0.580692 13 O s - 131 0.541117 20 H s 42 0.514758 5 C s - 26 0.493332 3 C py 127 0.458757 18 H s + 125 1.024963 17 H s 133 -0.860992 21 H s + 24 -0.708906 3 C s 45 -0.712159 5 C pz + 129 -0.708005 19 H s 114 -0.580686 13 O s + 131 0.541119 20 H s 42 0.514736 5 C s + 26 0.493341 3 C py 127 0.458730 18 H s - Vector 56 Occ=0.000000D+00 E= 1.408328D-01 + Vector 56 Occ=0.000000D+00 E= 1.408330D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.260143 16 H s 24 0.999616 3 C s - 121 -0.947075 15 H s 15 -0.925423 2 C s - 125 -0.834312 17 H s 33 -0.649090 4 C s - 127 0.628080 18 H s 7 -0.590234 1 C px - 6 0.580529 1 C s 16 -0.475239 2 C px + 123 1.260136 16 H s 24 0.999601 3 C s + 121 -0.947093 15 H s 15 -0.925416 2 C s + 125 -0.834281 17 H s 33 -0.649121 4 C s + 127 0.628117 18 H s 7 -0.590239 1 C px + 6 0.580559 1 C s 16 -0.475243 2 C px Vector 57 Occ=0.000000D+00 E= 1.509663D-01 MO Center= 4.5D-01, -8.3D-01, -2.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.729118 12 C s 131 -0.585156 20 H s - 33 0.531644 4 C s 127 -0.527934 18 H s - 54 0.515774 6 C pz 9 -0.475437 1 C pz - 44 0.460392 5 C py 121 0.430818 15 H s - 6 -0.422542 1 C s 27 0.417332 3 C pz + 105 0.729095 12 C s 131 -0.585042 20 H s + 33 0.531612 4 C s 127 -0.527927 18 H s + 54 0.515788 6 C pz 9 -0.475446 1 C pz + 44 0.460338 5 C py 121 0.430777 15 H s + 6 -0.422502 1 C s 27 0.417348 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.584650D-01 + Vector 58 Occ=0.000000D+00 E= 1.584653D-01 MO Center= 6.6D-01, 1.5D+00, -3.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.311374 20 H s 133 -0.934915 21 H s - 6 -0.701207 1 C s 127 -0.663647 18 H s - 121 0.646690 15 H s 96 0.626992 11 C s - 45 -0.623167 5 C pz 44 -0.611463 5 C py - 43 0.581868 5 C px 15 -0.572260 2 C s + 131 1.311392 20 H s 133 -0.934943 21 H s + 6 -0.701196 1 C s 127 -0.663628 18 H s + 121 0.646674 15 H s 96 0.626979 11 C s + 45 -0.623190 5 C pz 44 -0.611471 5 C py + 43 0.581876 5 C px 15 -0.572266 2 C s - Vector 59 Occ=0.000000D+00 E= 1.674324D-01 + Vector 59 Occ=0.000000D+00 E= 1.674326D-01 MO Center= 1.8D+00, -1.2D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.436367 18 H s 123 -1.134127 16 H s - 129 1.017343 19 H s 16 0.951779 2 C px - 34 -0.938073 4 C px 33 -0.869857 4 C s - 6 0.836353 1 C s 43 0.796182 5 C px - 133 -0.689139 21 H s 125 -0.684836 17 H s + 127 1.436412 18 H s 123 -1.134185 16 H s + 129 1.017259 19 H s 16 0.951826 2 C px + 34 -0.938107 4 C px 33 -0.869892 4 C s + 6 0.836378 1 C s 43 0.796118 5 C px + 133 -0.689067 21 H s 125 -0.684873 17 H s - Vector 60 Occ=0.000000D+00 E= 1.727818D-01 + Vector 60 Occ=0.000000D+00 E= 1.727825D-01 MO Center= 7.1D-01, 1.7D+00, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.156774 19 H s 133 -0.946241 21 H s - 43 0.907301 5 C px 123 0.868186 16 H s - 131 -0.698494 20 H s 16 -0.669916 2 C px - 127 -0.642206 18 H s 105 0.623469 12 C s - 44 0.595862 5 C py 125 0.594345 17 H s + 129 1.156859 19 H s 133 -0.946264 21 H s + 43 0.907352 5 C px 123 0.868095 16 H s + 131 -0.698497 20 H s 16 -0.669863 2 C px + 127 -0.642134 18 H s 105 0.623423 12 C s + 44 0.595863 5 C py 125 0.594366 17 H s - Vector 61 Occ=0.000000D+00 E= 1.835930D-01 + Vector 61 Occ=0.000000D+00 E= 1.835932D-01 MO Center= 9.1D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.426557 15 H s 125 -1.140034 17 H s - 15 -1.055835 2 C s 105 0.987657 12 C s - 60 0.978774 7 C s 24 0.913284 3 C s - 8 0.780781 1 C py 26 -0.783494 3 C py - 7 0.696212 1 C px 35 0.674058 4 C py + 121 1.426564 15 H s 125 -1.139996 17 H s + 15 -1.055862 2 C s 105 0.987666 12 C s + 60 0.978786 7 C s 24 0.913287 3 C s + 8 0.780784 1 C py 26 -0.783463 3 C py + 7 0.696200 1 C px 35 0.674059 4 C py - Vector 62 Occ=0.000000D+00 E= 2.145221D-01 + Vector 62 Occ=0.000000D+00 E= 2.145229D-01 MO Center= -9.3D-01, -1.6D-02, -2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.986710 11 C s 6 1.214892 1 C s - 105 1.110261 12 C s 52 0.876987 6 C px - 121 -0.789143 15 H s 33 -0.778280 4 C s - 51 -0.587981 6 C s 89 0.573093 10 O py - 87 -0.541170 10 O s 25 0.500773 3 C px + 96 1.986777 11 C s 6 1.214897 1 C s + 105 1.110169 12 C s 52 0.876980 6 C px + 121 -0.789094 15 H s 33 -0.778306 4 C s + 51 -0.588016 6 C s 89 0.573129 10 O py + 87 -0.541193 10 O s 25 0.500786 3 C px - Vector 63 Occ=0.000000D+00 E= 2.279469D-01 + Vector 63 Occ=0.000000D+00 E= 2.279475D-01 MO Center= 4.0D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.958267 12 C s 42 -1.287669 5 C s - 96 -1.027977 11 C s 44 0.993781 5 C py - 24 -0.843492 3 C s 45 -0.709134 5 C pz - 107 0.696043 12 C py 60 -0.647300 7 C s - 51 0.603498 6 C s 15 0.543236 2 C s + 105 1.958369 12 C s 42 -1.287725 5 C s + 96 -1.027833 11 C s 44 0.993834 5 C py + 24 -0.843502 3 C s 45 -0.709163 5 C pz + 107 0.696072 12 C py 60 -0.647286 7 C s + 51 0.603435 6 C s 15 0.543262 2 C s - Vector 64 Occ=0.000000D+00 E= 2.409091D-01 + Vector 64 Occ=0.000000D+00 E= 2.409085D-01 MO Center= 1.4D-01, -7.0D-01, -7.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.146630 7 C s 33 -1.039167 4 C s - 16 0.984785 2 C px 51 -0.986870 6 C s - 26 0.938358 3 C py 125 0.830013 17 H s - 62 -0.730676 7 C py 17 -0.680202 2 C py - 98 -0.650510 11 C py 42 -0.599980 5 C s + 60 2.146634 7 C s 33 -1.039154 4 C s + 16 0.984791 2 C px 51 -0.986874 6 C s + 26 0.938369 3 C py 125 0.830026 17 H s + 62 -0.730681 7 C py 17 -0.680192 2 C py + 98 -0.650535 11 C py 42 -0.599914 5 C s - Vector 65 Occ=0.000000D+00 E= 2.689942D-01 + Vector 65 Occ=0.000000D+00 E= 2.689953D-01 MO Center= 4.0D-01, 1.2D+00, 8.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.561927 12 C py 42 -1.437950 5 C s - 44 1.013804 5 C py 6 0.736650 1 C s - 53 0.734620 6 C py 78 0.719941 9 O s - 8 0.675607 1 C py 24 0.655597 3 C s - 45 -0.622007 5 C pz 108 -0.604922 12 C pz + 107 -1.561893 12 C py 42 1.437920 5 C s + 44 -1.013773 5 C py 6 -0.736748 1 C s + 53 -0.734666 6 C py 78 -0.719940 9 O s + 8 -0.675629 1 C py 24 -0.655678 3 C s + 45 0.621984 5 C pz 108 0.604916 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.806726D-01 + Vector 66 Occ=0.000000D+00 E= 2.806728D-01 MO Center= 1.4D-02, -1.2D+00, 4.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.990856 4 C s 6 -1.484689 1 C s - 25 -1.414856 3 C px 96 1.121573 11 C s - 17 1.011689 2 C py 34 -0.983549 4 C px - 69 -0.895904 8 O s 97 -0.868874 11 C px - 51 0.789350 6 C s 7 -0.620861 1 C px + 33 1.990823 4 C s 6 -1.484622 1 C s + 25 -1.414826 3 C px 96 1.121542 11 C s + 17 1.011673 2 C py 34 -0.983502 4 C px + 69 -0.895863 8 O s 97 -0.868853 11 C px + 51 0.789325 6 C s 7 -0.620864 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122369D-01 + Vector 67 Occ=0.000000D+00 E= 3.122376D-01 MO Center= 5.4D-01, -2.7D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.256973 3 C s 108 1.554722 12 C pz - 78 -1.358726 9 O s 7 -1.223589 1 C px - 53 1.156527 6 C py 8 1.128575 1 C py - 26 0.990568 3 C py 34 0.922042 4 C px - 60 -0.858663 7 C s 35 0.819246 4 C py + 24 2.257207 3 C s 108 1.554566 12 C pz + 78 -1.358603 9 O s 7 -1.223760 1 C px + 53 1.156449 6 C py 8 1.128470 1 C py + 26 0.990674 3 C py 34 0.922067 4 C px + 60 -0.858664 7 C s 35 0.819526 4 C py - Vector 68 Occ=0.000000D+00 E= 3.155450D-01 + Vector 68 Occ=0.000000D+00 E= 3.155456D-01 MO Center= 7.9D-01, -1.2D+00, -3.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.517172 2 C s 35 -1.578813 4 C py - 24 -1.258431 3 C s 6 1.195775 1 C s - 97 -1.083673 11 C px 16 -0.982105 2 C px - 61 -0.982879 7 C px 52 -0.930425 6 C px - 7 0.892763 1 C px 51 -0.874669 6 C s + 15 2.517083 2 C s 35 -1.578663 4 C py + 24 -1.257990 3 C s 6 1.195829 1 C s + 97 -1.083815 11 C px 16 -0.982175 2 C px + 61 -0.982869 7 C px 52 -0.930432 6 C px + 7 0.892524 1 C px 51 -0.874788 6 C s - Vector 69 Occ=0.000000D+00 E= 3.374709D-01 + Vector 69 Occ=0.000000D+00 E= 3.374711D-01 MO Center= 3.8D-01, 2.4D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.202198 7 C s 108 1.870056 12 C pz - 51 1.605714 6 C s 8 -1.538810 1 C py - 53 -1.490945 6 C py 78 -1.267383 9 O s - 6 -1.111531 1 C s 24 -0.990450 3 C s - 17 -0.927143 2 C py 116 0.891835 13 O py + 60 2.202190 7 C s 108 1.870136 12 C pz + 51 1.605664 6 C s 8 -1.538760 1 C py + 53 -1.490913 6 C py 78 -1.267446 9 O s + 6 -1.111506 1 C s 24 -0.990436 3 C s + 17 -0.927140 2 C py 116 0.891845 13 O py Vector 70 Occ=0.000000D+00 E= 3.594602D-01 MO Center= -3.5D-01, -6.8D-01, -7.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.904185 6 C s 97 -2.021478 11 C px - 33 -1.673361 4 C s 52 -1.480834 6 C px - 17 -1.443733 2 C py 96 -1.412522 11 C s - 61 1.127097 7 C px 53 0.895087 6 C py - 35 -0.681460 4 C py 98 0.627635 11 C py + 51 2.904180 6 C s 97 -2.021451 11 C px + 33 -1.673354 4 C s 52 -1.480821 6 C px + 17 -1.443728 2 C py 96 -1.412525 11 C s + 61 1.127103 7 C px 53 0.895087 6 C py + 35 -0.681447 4 C py 98 0.627659 11 C py - Vector 71 Occ=0.000000D+00 E= 3.944917D-01 + Vector 71 Occ=0.000000D+00 E= 3.944910D-01 MO Center= 1.8D-01, -1.1D+00, -3.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.266854 1 C s 60 -2.177348 7 C s - 25 1.974638 3 C px 51 1.962826 6 C s - 98 -1.343938 11 C py 35 1.297745 4 C py - 69 -1.290709 8 O s 52 1.278365 6 C px - 61 1.180377 7 C px 15 -1.084897 2 C s + 6 2.266855 1 C s 60 -2.177352 7 C s + 25 1.974644 3 C px 51 1.962828 6 C s + 98 -1.343948 11 C py 35 1.297740 4 C py + 69 -1.290704 8 O s 52 1.278358 6 C px + 61 1.180377 7 C px 15 -1.084885 2 C s - Vector 72 Occ=0.000000D+00 E= 4.922575D-01 + Vector 72 Occ=0.000000D+00 E= 4.922565D-01 MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.454787 1 C s 53 2.334247 6 C py - 15 -2.295049 2 C s 24 -2.029925 3 C s - 33 2.014359 4 C s 8 1.754938 1 C py - 16 1.701450 2 C px 34 -1.684806 4 C px - 62 -1.675684 7 C py 26 -1.503728 3 C py + 6 2.454750 1 C s 53 2.334188 6 C py + 15 -2.295020 2 C s 24 -2.029884 3 C s + 33 2.014328 4 C s 8 1.754877 1 C py + 16 1.701409 2 C px 34 -1.684763 4 C px + 62 -1.675662 7 C py 26 -1.503696 3 C py - Vector 73 Occ=0.000000D+00 E= 4.988391D-01 + Vector 73 Occ=0.000000D+00 E= 4.988405D-01 MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.153337 6 C py 6 1.995101 1 C s - 15 -1.828402 2 C s 8 1.680656 1 C py - 61 1.668355 7 C px 24 -1.657858 3 C s - 34 -1.632113 4 C px 33 1.546276 4 C s - 16 1.479229 2 C px 26 -1.303205 3 C py + 53 2.153469 6 C py 6 1.995305 1 C s + 15 -1.828606 2 C s 8 1.680749 1 C py + 61 1.668388 7 C px 24 -1.658029 3 C s + 34 -1.632233 4 C px 33 1.546456 4 C s + 16 1.479351 2 C px 26 -1.303333 3 C py - Vector 74 Occ=0.000000D+00 E= 5.116289D-01 - MO Center= 2.4D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 + Vector 74 Occ=0.000000D+00 E= 5.116319D-01 + MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.501809 6 C px 6 -1.315545 1 C s - 33 -1.297041 4 C s 15 1.199099 2 C s - 60 -1.185818 7 C s 7 -1.163037 1 C px - 24 1.161882 3 C s 35 -1.103552 4 C py - 62 1.068819 7 C py 61 0.889558 7 C px + 52 1.501904 6 C px 6 -1.315406 1 C s + 33 -1.296945 4 C s 15 1.198956 2 C s + 60 -1.185829 7 C s 7 -1.163113 1 C px + 24 1.161776 3 C s 35 -1.103694 4 C py + 62 1.068755 7 C py 61 0.889808 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -30631,13 +30640,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02643189 y = -0.01456070 z = 0.08770968 + x = -0.02642349 y = -0.01455980 z = 0.08770354 moments of inertia (a.u.) ------------------ - 2475.174622237249 86.862032373445 70.042959318452 - 86.862032373445 1588.442812006326 -41.375849753156 - 70.042959318452 -41.375849753156 3658.502698747932 + 2475.166311874762 86.863442401645 70.033300243014 + 86.863442401645 1588.435804204363 -41.379799449916 + 70.033300243014 -41.379799449916 3658.501811237720 Multipole analysis of the density --------------------------------- @@ -30646,22 +30655,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.676865 -0.344291 -0.344291 1.365447 - 1 0 1 0 0.239402 -0.511033 -0.511033 1.261468 - 1 0 0 1 -0.803136 -3.613871 -3.613871 6.424606 + 1 1 0 0 0.676853 -0.344649 -0.344649 1.366152 + 1 0 1 0 0.239401 -0.511074 -0.511074 1.261548 + 1 0 0 1 -0.803101 -3.613599 -3.613599 6.424097 - 2 2 0 0 -51.870838 -399.042149 -399.042149 746.213460 - 2 1 1 0 -6.399445 25.696936 25.696936 -57.793317 - 2 1 0 1 0.605721 20.015054 20.015054 -39.424388 - 2 0 2 0 -44.647619 -659.038512 -659.038512 1273.429406 - 2 0 1 1 -2.766995 -5.746679 -5.746679 8.726363 - 2 0 0 2 -60.428468 -83.580442 -83.580442 106.732416 + 2 2 0 0 -51.871009 -399.042129 -399.042129 746.213248 + 2 1 1 0 -6.399702 25.697471 25.697471 -57.794645 + 2 1 0 1 0.605346 20.012420 20.012420 -39.419495 + 2 0 2 0 -44.647687 -659.038184 -659.038184 1273.428681 + 2 0 1 1 -2.767153 -5.747698 -5.747698 8.728242 + 2 0 0 2 -60.428339 -83.578467 -83.578467 106.728595 Parallel integral file used 507 records with 0 large values Line search: - step= 1.00 grad=-2.7D-06 hess= 9.3D-07 energy= -648.495689 mode=accept + step= 1.00 grad=-2.7D-06 hess= 9.4D-07 energy= -648.495689 mode=accept new step= 1.00 predicted energy= -648.495689 -------- @@ -30676,27 +30685,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32712722 -2.30874719 0.20392468 - 2 C 6.0000 1.99197008 -0.87791750 -0.37223538 - 3 C 6.0000 0.89677832 -2.97085712 0.15793545 - 4 C 6.0000 2.06226858 -2.25215781 -0.13706808 - 5 C 6.0000 0.44286821 3.47742967 -0.27569909 - 6 C 6.0000 -0.42468681 -0.92333462 -0.03833973 - 7 C 6.0000 0.76277314 -0.21804823 -0.32009997 - 8 O 8.0000 -2.79780763 -1.00127045 0.34252985 - 9 O 8.0000 0.39293595 1.84306052 1.54250878 - 10 O 8.0000 -1.89689668 0.97403169 -0.33155365 - 11 C 6.0000 -1.78921082 -0.35609119 0.02212471 - 12 C 6.0000 0.52110064 2.12290229 0.35685336 - 13 O 8.0000 0.78795190 1.15666682 -0.62981481 - 14 H 1.0000 -2.83720627 1.24434800 -0.24825989 - 15 H 1.0000 -1.24274648 -2.84223918 0.42973526 - 16 H 1.0000 2.87800564 -0.29763538 -0.59912232 - 17 H 1.0000 0.94293859 -4.03732324 0.34701861 - 18 H 1.0000 3.02208948 -2.75594622 -0.17755514 - 19 H 1.0000 -0.43189870 3.51235161 -0.93310365 - 20 H 1.0000 0.35477363 4.23916585 0.49905900 - 21 H 1.0000 1.32673453 3.66584058 -0.89175376 + 1 C 6.0000 -0.32713012 -2.30874886 0.20390865 + 2 C 6.0000 1.99197477 -0.87791843 -0.37222087 + 3 C 6.0000 0.89677703 -2.97085823 0.15793373 + 4 C 6.0000 2.06227093 -2.25215896 -0.13705247 + 5 C 6.0000 0.44284974 3.47742047 -0.27570931 + 6 C 6.0000 -0.42468555 -0.92333567 -0.03835002 + 7 C 6.0000 0.76277801 -0.21805034 -0.32010011 + 8 O 8.0000 -2.79781852 -1.00127393 0.34245601 + 9 O 8.0000 0.39297235 1.84305654 1.54250159 + 10 O 8.0000 -1.89687352 0.97406146 -0.33148323 + 11 C 6.0000 -1.78920624 -0.35608419 0.02211305 + 12 C 6.0000 0.52111116 2.12289653 0.35684556 + 13 O 8.0000 0.78795251 1.15666195 -0.62982287 + 14 H 1.0000 -2.83718171 1.24438484 -0.24819400 + 15 H 1.0000 -1.24275112 -2.84224201 0.42970898 + 16 H 1.0000 2.87801233 -0.29763612 -0.59909943 + 17 H 1.0000 0.94293410 -4.03732536 0.34701334 + 18 H 1.0000 3.02209235 -2.75594715 -0.17752430 + 19 H 1.0000 -0.43193256 3.51232723 -0.93309511 + 20 H 1.0000 0.35476449 4.23916191 0.49904404 + 21 H 1.0000 1.32669766 3.66583720 -0.89178899 Atomic Mass ----------- @@ -30706,13 +30715,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.7385947842 + Effective nuclear repulsion energy (a.u.) 778.7394863920 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3654469689 1.2614684286 6.4246058444 + 1.3661518896 1.2615483207 6.4240965824 NWChem DFT Module @@ -30725,7 +30734,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495689118010 + Total DFT energy = -648.495689121666 @@ -30746,39 +30755,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.618181 -4.362900 0.385362 0.000066 -0.000049 -0.000448 - 2 C 3.764278 -1.659024 -0.703423 0.000124 -0.000019 0.000020 - 3 C 1.694665 -5.614106 0.298455 0.000036 -0.000032 0.000216 - 4 C 3.897123 -4.255961 -0.259021 -0.000070 -0.000017 -0.000016 - 5 C 0.836900 6.571389 -0.520996 0.000072 0.000020 -0.000169 - 6 C -0.802542 -1.744849 -0.072452 0.000048 -0.000057 -0.000043 - 7 C 1.441432 -0.412051 -0.604901 -0.000144 0.000013 -0.000058 - 8 O -5.287090 -1.892127 0.647288 0.000036 0.000045 0.000053 - 9 O 0.742541 3.482879 2.914919 0.000042 -0.000003 0.000056 - 10 O -3.584615 1.840653 -0.626546 0.000044 0.000142 0.000016 - 11 C -3.381118 -0.672915 0.041810 -0.000113 -0.000122 0.000102 - 12 C 0.984737 4.011704 0.674355 -0.000058 -0.000002 0.000103 - 13 O 1.489013 2.185783 -1.190177 0.000086 0.000015 0.000030 - 14 H -5.361542 2.351477 -0.469143 -0.000036 -0.000032 -0.000051 - 15 H -2.348450 -5.371053 0.812082 -0.000001 0.000021 0.000161 - 16 H 5.438642 -0.562449 -1.132177 -0.000021 -0.000040 -0.000072 - 17 H 1.781896 -7.629435 0.655770 -0.000034 0.000049 -0.000051 - 18 H 5.710921 -5.207983 -0.335531 -0.000003 0.000063 0.000077 - 19 H -0.816170 6.637382 -1.763310 -0.000007 0.000023 0.000000 - 20 H 0.670425 8.010862 0.943085 -0.000062 -0.000038 0.000048 - 21 H 2.507165 6.927434 -1.685170 -0.000002 0.000020 0.000025 + 1 C -0.618186 -4.362903 0.385331 0.000066 -0.000048 -0.000449 + 2 C 3.764286 -1.659025 -0.703395 0.000123 -0.000018 0.000021 + 3 C 1.694663 -5.614108 0.298451 0.000037 -0.000031 0.000216 + 4 C 3.897127 -4.255963 -0.258992 -0.000070 -0.000017 -0.000016 + 5 C 0.836865 6.571372 -0.521015 0.000072 0.000020 -0.000168 + 6 C -0.802539 -1.744851 -0.072471 0.000048 -0.000058 -0.000043 + 7 C 1.441441 -0.412055 -0.604901 -0.000143 0.000013 -0.000058 + 8 O -5.287110 -1.892133 0.647148 0.000033 0.000044 0.000053 + 9 O 0.742610 3.482872 2.914905 0.000042 -0.000003 0.000052 + 10 O -3.584571 1.840709 -0.626412 0.000044 0.000142 0.000017 + 11 C -3.381110 -0.672902 0.041788 -0.000110 -0.000120 0.000102 + 12 C 0.984757 4.011693 0.674340 -0.000059 -0.000004 0.000106 + 13 O 1.489014 2.185774 -1.190193 0.000085 0.000015 0.000031 + 14 H -5.361496 2.351546 -0.469019 -0.000036 -0.000031 -0.000052 + 15 H -2.348459 -5.371059 0.812032 -0.000001 0.000021 0.000161 + 16 H 5.438655 -0.562451 -1.132134 -0.000021 -0.000040 -0.000072 + 17 H 1.781887 -7.629439 0.655760 -0.000034 0.000049 -0.000051 + 18 H 5.710926 -5.207985 -0.335472 -0.000003 0.000063 0.000077 + 19 H -0.816234 6.637336 -1.763294 -0.000008 0.000023 -0.000000 + 20 H 0.670408 8.010854 0.943056 -0.000062 -0.000038 0.000048 + 21 H 2.507095 6.927428 -1.685237 -0.000002 0.000020 0.000025 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.57 | + | CPU | 0.07 | 16.00 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 16.19 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -648.49568912 -1.7D-06 0.00012 0.00003 0.00646 0.02484 2256.8 +@ 22 -648.49568912 -1.7D-06 0.00012 0.00003 0.00647 0.02472 2237.9 ok ok @@ -30807,82 +30816,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47897 0.00008 16 Stretch 7 13 1.40940 0.00001 17 Stretch 8 11 1.23943 -0.00004 - 18 Stretch 9 12 1.22496 0.00005 + 18 Stretch 9 12 1.22495 0.00005 19 Stretch 10 11 1.38055 0.00012 20 Stretch 10 14 0.98193 0.00002 21 Stretch 12 13 1.40653 0.00006 - 22 Bend 1 3 4 119.63034 -0.00000 - 23 Bend 1 3 17 119.96687 -0.00001 - 24 Bend 1 6 7 117.88831 -0.00001 - 25 Bend 1 6 11 115.70397 -0.00000 - 26 Bend 2 4 3 119.91334 0.00002 - 27 Bend 2 4 18 119.70009 -0.00003 - 28 Bend 2 7 6 120.84320 -0.00003 - 29 Bend 2 7 13 115.91826 0.00000 - 30 Bend 3 1 6 121.49884 0.00004 - 31 Bend 3 1 15 121.03700 -0.00002 - 32 Bend 3 4 18 120.38527 0.00001 - 33 Bend 4 2 7 120.22110 -0.00002 - 34 Bend 4 2 16 121.43106 0.00000 - 35 Bend 4 3 17 120.40253 0.00002 - 36 Bend 5 12 9 127.60640 0.00001 - 37 Bend 5 12 13 109.57784 -0.00002 - 38 Bend 6 1 15 117.46410 -0.00002 - 39 Bend 6 7 13 123.16284 0.00003 - 40 Bend 6 11 8 124.17403 0.00001 - 41 Bend 6 11 10 115.53256 -0.00001 - 42 Bend 7 2 16 118.34780 0.00002 - 43 Bend 7 6 11 126.40621 0.00001 - 44 Bend 7 13 12 120.83160 -0.00002 - 45 Bend 8 11 10 120.28388 -0.00000 - 46 Bend 9 12 13 122.81287 0.00001 - 47 Bend 11 10 14 108.55408 -0.00002 - 48 Bend 12 5 19 108.92599 0.00002 - 49 Bend 12 5 20 109.64512 -0.00006 - 50 Bend 12 5 21 110.58789 0.00002 - 51 Bend 19 5 20 109.87186 -0.00000 - 52 Bend 19 5 21 107.57659 -0.00000 - 53 Bend 20 5 21 110.19791 0.00002 - 54 Torsion 1 3 4 2 0.50650 0.00001 - 55 Torsion 1 3 4 18 -179.90796 -0.00001 - 56 Torsion 1 6 7 2 0.74927 -0.00001 - 57 Torsion 1 6 7 13 177.45448 0.00002 - 58 Torsion 1 6 11 8 4.39979 0.00001 - 59 Torsion 1 6 11 10 -174.47589 0.00000 - 60 Torsion 2 4 3 17 -179.67845 -0.00000 - 61 Torsion 2 7 6 11 -178.78241 -0.00004 - 62 Torsion 2 7 13 12 -112.36914 0.00001 - 63 Torsion 3 1 6 7 -0.51839 0.00004 - 64 Torsion 3 1 6 11 179.06331 0.00006 - 65 Torsion 3 4 2 7 -0.27712 0.00002 - 66 Torsion 3 4 2 16 179.79253 0.00001 - 67 Torsion 4 2 7 6 -0.36335 -0.00002 - 68 Torsion 4 2 7 13 -177.29700 -0.00005 - 69 Torsion 4 3 1 6 -0.10184 -0.00004 - 70 Torsion 4 3 1 15 179.99088 0.00004 - 71 Torsion 5 12 13 7 -172.85400 0.00002 - 72 Torsion 6 1 3 17 -179.91770 -0.00003 - 73 Torsion 6 7 2 16 179.56913 -0.00001 - 74 Torsion 6 7 13 12 70.77587 -0.00003 - 75 Torsion 6 11 10 14 -179.53118 -0.00003 - 76 Torsion 7 2 4 18 -179.86552 0.00004 - 77 Torsion 7 6 1 15 179.39208 -0.00004 - 78 Torsion 7 6 11 8 -176.05960 0.00003 - 79 Torsion 7 6 11 10 5.06473 0.00003 - 80 Torsion 7 13 12 9 7.72054 0.00001 - 81 Torsion 8 11 10 14 1.54601 -0.00003 - 82 Torsion 9 12 5 19 -114.18109 0.00001 - 83 Torsion 9 12 5 20 6.08080 -0.00002 - 84 Torsion 9 12 5 21 127.79648 -0.00002 - 85 Torsion 11 6 1 15 -1.02623 -0.00002 - 86 Torsion 11 6 7 13 -2.07720 -0.00000 - 87 Torsion 13 7 2 16 2.63547 -0.00004 - 88 Torsion 13 12 5 19 66.42843 0.00000 - 89 Torsion 13 12 5 20 -173.30968 -0.00002 - 90 Torsion 13 12 5 21 -51.59401 -0.00002 - 91 Torsion 15 1 3 17 0.17502 0.00005 - 92 Torsion 16 2 4 18 0.20413 0.00002 - 93 Torsion 17 3 4 18 -0.09291 -0.00002 + 22 Bend 1 3 4 119.63040 -0.00000 + 23 Bend 1 3 17 119.96681 -0.00001 + 24 Bend 1 6 7 117.88830 -0.00001 + 25 Bend 1 6 11 115.70417 0.00000 + 26 Bend 2 4 3 119.91331 0.00002 + 27 Bend 2 4 18 119.70014 -0.00003 + 28 Bend 2 7 6 120.84325 -0.00003 + 29 Bend 2 7 13 115.91850 0.00000 + 30 Bend 3 1 6 121.49879 0.00004 + 31 Bend 3 1 15 121.03696 -0.00002 + 32 Bend 3 4 18 120.38525 0.00001 + 33 Bend 4 2 7 120.22109 -0.00002 + 34 Bend 4 2 16 121.43108 0.00000 + 35 Bend 4 3 17 120.40254 0.00002 + 36 Bend 5 12 9 127.60644 0.00001 + 37 Bend 5 12 13 109.57788 -0.00002 + 38 Bend 6 1 15 117.46419 -0.00002 + 39 Bend 6 7 13 123.16253 0.00003 + 40 Bend 6 11 8 124.17406 0.00001 + 41 Bend 6 11 10 115.53267 -0.00001 + 42 Bend 7 2 16 118.34779 0.00002 + 43 Bend 7 6 11 126.40603 0.00001 + 44 Bend 7 13 12 120.83133 -0.00002 + 45 Bend 8 11 10 120.28374 -0.00000 + 46 Bend 9 12 13 122.81280 0.00001 + 47 Bend 11 10 14 108.55437 -0.00002 + 48 Bend 12 5 19 108.92582 0.00002 + 49 Bend 12 5 20 109.64541 -0.00006 + 50 Bend 12 5 21 110.58791 0.00002 + 51 Bend 19 5 20 109.87189 -0.00000 + 52 Bend 19 5 21 107.57635 -0.00000 + 53 Bend 20 5 21 110.19798 0.00002 + 54 Torsion 1 3 4 2 0.50633 0.00001 + 55 Torsion 1 3 4 18 -179.90819 -0.00001 + 56 Torsion 1 6 7 2 0.74876 -0.00001 + 57 Torsion 1 6 7 13 177.45372 0.00002 + 58 Torsion 1 6 11 8 4.39643 0.00001 + 59 Torsion 1 6 11 10 -174.47959 0.00000 + 60 Torsion 2 4 3 17 -179.67873 -0.00000 + 61 Torsion 2 7 6 11 -178.78319 -0.00004 + 62 Torsion 2 7 13 12 -112.36806 0.00001 + 63 Torsion 3 1 6 7 -0.51788 0.00004 + 64 Torsion 3 1 6 11 179.06405 0.00007 + 65 Torsion 3 4 2 7 -0.27695 0.00002 + 66 Torsion 3 4 2 16 179.79283 0.00001 + 67 Torsion 4 2 7 6 -0.36316 -0.00002 + 68 Torsion 4 2 7 13 -177.29657 -0.00005 + 69 Torsion 4 3 1 6 -0.10201 -0.00004 + 70 Torsion 4 3 1 15 179.99107 0.00004 + 71 Torsion 5 12 13 7 -172.85320 0.00002 + 72 Torsion 6 1 3 17 -179.91777 -0.00003 + 73 Torsion 6 7 2 16 179.56919 -0.00001 + 74 Torsion 6 7 13 12 70.77720 -0.00003 + 75 Torsion 6 11 10 14 -179.53086 -0.00003 + 76 Torsion 7 2 4 18 -179.86529 0.00004 + 77 Torsion 7 6 1 15 179.39224 -0.00004 + 78 Torsion 7 6 11 8 -176.06270 0.00003 + 79 Torsion 7 6 11 10 5.06128 0.00003 + 80 Torsion 7 13 12 9 7.72120 0.00001 + 81 Torsion 8 11 10 14 1.54599 -0.00003 + 82 Torsion 9 12 5 19 -114.18092 0.00001 + 83 Torsion 9 12 5 20 6.08107 -0.00002 + 84 Torsion 9 12 5 21 127.79703 -0.00002 + 85 Torsion 11 6 1 15 -1.02584 -0.00002 + 86 Torsion 11 6 7 13 -2.07822 -0.00000 + 87 Torsion 13 7 2 16 2.63578 -0.00004 + 88 Torsion 13 12 5 19 66.42844 0.00000 + 89 Torsion 13 12 5 20 -173.30957 -0.00003 + 90 Torsion 13 12 5 21 -51.59361 -0.00002 + 91 Torsion 15 1 3 17 0.17532 0.00005 + 92 Torsion 16 2 4 18 0.20448 0.00002 + 93 Torsion 17 3 4 18 -0.09324 -0.00002 NWChem DFT Module @@ -30963,21 +30972,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 2228.5 - Time prior to 1st pass: 2228.5 + Time after variat. SCF: 2116.4 + Time prior to 1st pass: 2116.4 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.961D+06 #integrals = 2.214D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -30986,20 +30995,20 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956102978 -1.43D+03 1.68D-04 2.98D-04 2247.0 - d= 0,ls=0.0,diis 2 -648.4956904729 -8.02D-05 2.23D-05 2.88D-06 2253.5 - d= 0,ls=0.0,diis 3 -648.4956912625 -7.90D-07 8.60D-06 4.34D-07 2260.0 + d= 0,ls=0.0,diis 1 -648.4956115569 -1.43D+03 1.67D-04 2.93D-04 2135.2 + d= 0,ls=0.0,diis 2 -648.4956904913 -7.89D-05 2.21D-05 2.83D-06 2141.0 + d= 0,ls=0.0,diis 3 -648.4956912660 -7.75D-07 8.61D-06 4.45D-07 2146.7 - Total DFT energy = -648.495691262532 - One electron energy = -2428.736573187981 - Coulomb energy = 1087.658581788338 - Exchange-Corr. energy = -86.121605371006 - Nuclear repulsion energy = 778.703905508118 + Total DFT energy = -648.495691266020 + One electron energy = -2428.737511106732 + Coulomb energy = 1087.659072981412 + Exchange-Corr. energy = -86.121605020582 + Nuclear repulsion energy = 778.704351879882 - Numeric. integr. density = 93.999970612711 + Numeric. integr. density = 93.999970620946 - Total iterative time = 31.5s + Total iterative time = 30.4s @@ -31016,559 +31025,559 @@ aspirin MO Center= -1.5D+00, 4.8D-01, -3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.322129 10 O s 83 0.300281 10 O s - 92 0.210738 11 C s 65 0.200705 8 O s - 114 0.193296 13 O s 69 0.184871 8 O s - 110 0.159791 13 O s + 87 0.322121 10 O s 83 0.300273 10 O s + 92 0.210736 11 C s 65 0.200707 8 O s + 114 0.193305 13 O s 69 0.184872 8 O s + 110 0.159799 13 O s Vector 15 Occ=2.000000D+00 E=-1.113969D+00 - MO Center= -4.2D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 + MO Center= -4.3D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.323416 13 O s 110 0.287685 13 O s - 74 0.215483 9 O s 78 0.209855 9 O s - 101 0.205274 12 C s 87 -0.172550 10 O s - 83 -0.159900 10 O s + 114 0.323415 13 O s 110 0.287684 13 O s + 74 0.215476 9 O s 78 0.209849 9 O s + 101 0.205271 12 C s 87 -0.172555 10 O s + 83 -0.159905 10 O s Vector 16 Occ=2.000000D+00 E=-1.040149D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353723 13 O s 74 -0.350325 9 O s - 78 -0.346608 9 O s 110 0.280326 13 O s - 104 -0.216911 12 C pz 73 0.158621 9 O s + 114 -0.353719 13 O s 74 0.350327 9 O s + 78 0.346610 9 O s 110 -0.280323 13 O s + 104 0.216911 12 C pz 73 -0.158622 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030273D+00 + Vector 17 Occ=2.000000D+00 E=-1.030274D+00 MO Center= -2.3D+00, -2.0D-01, 5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377012 8 O s 65 0.351073 8 O s - 87 -0.352599 10 O s 83 -0.297687 10 O s - 94 -0.181092 11 C py 64 -0.160831 8 O s + 69 0.377009 8 O s 65 0.351071 8 O s + 87 -0.352604 10 O s 83 -0.297691 10 O s + 94 -0.181091 11 C py 64 -0.160830 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821426D-01 + Vector 18 Occ=2.000000D+00 E=-8.821420D-01 MO Center= 6.8D-01, -1.4D+00, -8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201904 6 C s 2 0.179709 1 C s - 56 0.172576 7 C s 11 0.169187 2 C s - 20 0.166854 3 C s 29 0.167549 4 C s + 47 0.201900 6 C s 2 0.179707 1 C s + 56 0.172576 7 C s 11 0.169190 2 C s + 20 0.166856 3 C s 29 0.167552 4 C s - Vector 19 Occ=2.000000D+00 E=-7.919985D-01 + Vector 19 Occ=2.000000D+00 E=-7.919981D-01 MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226342 4 C s 47 -0.221276 6 C s - 20 0.167907 3 C s 33 0.161347 4 C s + 29 0.226340 4 C s 47 -0.221272 6 C s + 20 0.167907 3 C s 33 0.161345 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861181D-01 + Vector 20 Occ=2.000000D+00 E=-7.861180D-01 MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195114 1 C s 11 -0.191597 2 C s - 38 0.180859 5 C s 42 0.162386 5 C s + 2 0.195115 1 C s 11 -0.191600 2 C s + 38 0.180855 5 C s 42 0.162383 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513209D-01 + Vector 21 Occ=2.000000D+00 E=-7.513207D-01 MO Center= 6.3D-01, 7.6D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261559 5 C s 42 0.240274 5 C s - 20 -0.185207 3 C s 11 0.155016 2 C s + 38 0.261558 5 C s 42 0.240273 5 C s + 20 -0.185209 3 C s 11 0.155017 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837107D-01 + Vector 22 Occ=2.000000D+00 E=-6.837104D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.207725 11 C s 29 0.192707 4 C s - 96 0.171140 11 C s 84 0.167493 10 O px - 85 -0.162472 10 O py + 92 0.207724 11 C s 29 0.192706 4 C s + 96 0.171139 11 C s 84 0.167492 10 O px + 85 -0.162470 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471078D-01 + Vector 23 Occ=2.000000D+00 E=-6.471077D-01 MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258085 13 O py 20 -0.174262 3 C s + 112 0.258085 13 O py 20 -0.174260 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138315D-01 + Vector 24 Occ=2.000000D+00 E=-6.138309D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218886 7 C px 85 -0.176543 10 O py - 48 -0.175022 6 C px 11 0.152579 2 C s + 57 0.218885 7 C px 85 -0.176542 10 O py + 48 -0.175023 6 C px 11 0.152579 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914385D-01 + Vector 25 Occ=2.000000D+00 E=-5.914382D-01 MO Center= 1.1D-01, -2.8D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192380 13 O py 85 -0.190134 10 O py - 58 -0.183324 7 C py 94 0.176467 11 C py - 48 0.151082 6 C px + 112 -0.192378 13 O py 85 0.190133 10 O py + 58 0.183324 7 C py 94 -0.176467 11 C py + 48 -0.151081 6 C px - Vector 26 Occ=2.000000D+00 E=-5.319315D-01 + Vector 26 Occ=2.000000D+00 E=-5.319310D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195462 3 C py 94 0.194462 11 C py - 13 -0.184719 2 C py 85 -0.183782 10 O py - 124 -0.161566 17 H s 6 0.150864 1 C s + 22 -0.195464 3 C py 94 -0.194461 11 C py + 13 0.184720 2 C py 85 0.183781 10 O py + 124 0.161567 17 H s 6 -0.150864 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100826D-01 + Vector 27 Occ=2.000000D+00 E=-5.100827D-01 MO Center= 2.7D-01, -7.7D-01, -2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210586 8 O s 30 0.195446 4 C px - 57 -0.191282 7 C px 111 -0.170948 13 O px - 4 -0.164847 1 C py 12 0.158969 2 C px + 69 0.210587 8 O s 30 0.195447 4 C px + 57 -0.191282 7 C px 111 -0.170950 13 O px + 4 -0.164845 1 C py 12 0.158969 2 C px Vector 28 Occ=2.000000D+00 E=-4.989495D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.286046 12 C py 41 0.217018 5 C pz - 76 0.209804 9 O py 40 -0.199448 5 C py - 105 0.173303 12 C s 78 -0.169484 9 O s + 103 0.286048 12 C py 41 0.217018 5 C pz + 76 0.209802 9 O py 40 -0.199452 5 C py + 105 0.173304 12 C s 78 -0.169481 9 O s 101 0.168774 12 C s Vector 29 Occ=2.000000D+00 E=-4.863181D-01 MO Center= 4.2D-01, -2.2D-01, -5.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203594 4 C px 51 0.163899 6 C s - 97 -0.159422 11 C px 85 -0.157848 10 O py - 126 0.156725 18 H s 102 0.153978 12 C px + 30 0.203597 4 C px 51 0.163901 6 C s + 97 -0.159423 11 C px 85 -0.157847 10 O py + 126 0.156726 18 H s 102 0.153981 12 C px - Vector 30 Occ=2.000000D+00 E=-4.731270D-01 - MO Center= 4.1D-01, 8.5D-01, 3.1D-01, r^2= 5.7D+00 + Vector 30 Occ=2.000000D+00 E=-4.731264D-01 + MO Center= 4.0D-01, 8.5D-01, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.301407 9 O s 77 0.264805 9 O pz - 113 -0.231113 13 O pz 74 0.156689 9 O s + 78 0.301416 9 O s 77 0.264807 9 O pz + 113 -0.231114 13 O pz 74 0.156693 9 O s 104 -0.150046 12 C pz Vector 31 Occ=2.000000D+00 E=-4.710488D-01 MO Center= -9.8D-01, -7.6D-01, 4.9D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.254968 8 O s 84 0.250670 10 O px - 87 0.212531 10 O s 67 -0.193927 8 O py - 66 -0.190825 8 O px 57 0.173357 7 C px - 21 0.162100 3 C px 31 -0.158684 4 C py - 3 -0.154431 1 C px 65 0.154257 8 O s + 69 0.254966 8 O s 84 0.250670 10 O px + 87 0.212534 10 O s 67 -0.193932 8 O py + 66 -0.190819 8 O px 57 0.173370 7 C px + 21 0.162099 3 C px 31 -0.158672 4 C py + 3 -0.154427 1 C px 65 0.154255 8 O s Vector 32 Occ=2.000000D+00 E=-4.602646D-01 MO Center= -1.9D-01, 9.5D-01, 5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.216164 5 C px 102 0.193208 12 C px - 75 0.165342 9 O px 69 0.157862 8 O s - 86 -0.157649 10 O pz + 39 0.216156 5 C px 102 0.193203 12 C px + 75 0.165342 9 O px 69 0.157853 8 O s + 86 -0.157648 10 O pz - Vector 33 Occ=2.000000D+00 E=-4.534198D-01 + Vector 33 Occ=2.000000D+00 E=-4.534194D-01 MO Center= -1.2D+00, 1.0D-01, 2.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.275597 11 C pz 68 0.255104 8 O pz - 86 0.255413 10 O pz 90 0.162831 10 O pz - 99 0.156314 11 C pz + 95 0.275592 11 C pz 68 0.255109 8 O pz + 86 0.255408 10 O pz 90 0.162827 10 O pz + 99 0.156313 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501540D-01 + Vector 34 Occ=2.000000D+00 E=-4.501538D-01 MO Center= 6.0D-01, -8.8D-01, -2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230270 1 C py 12 0.228230 2 C px - 122 0.193272 16 H s 13 0.188638 2 C py - 3 0.174972 1 C px 120 -0.170474 15 H s - 49 -0.168240 6 C py + 4 0.230267 1 C py 12 0.228228 2 C px + 122 0.193270 16 H s 13 0.188636 2 C py + 3 0.174969 1 C px 120 -0.170472 15 H s + 49 -0.168239 6 C py - Vector 35 Occ=2.000000D+00 E=-4.183053D-01 + Vector 35 Occ=2.000000D+00 E=-4.183056D-01 MO Center= 5.0D-01, 2.7D+00, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.327834 5 C pz 130 0.253544 20 H s - 131 0.206789 20 H s 40 0.200568 5 C py - 132 -0.164928 21 H s + 41 0.327830 5 C pz 130 0.253540 20 H s + 131 0.206785 20 H s 40 0.200567 5 C py + 132 -0.164940 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089685D-01 + Vector 36 Occ=2.000000D+00 E=-4.089681D-01 MO Center= 4.6D-01, 3.1D-02, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.270745 9 O pz 113 0.195725 13 O pz - 104 -0.193529 12 C pz 22 0.183946 3 C py - 81 0.151629 9 O pz + 77 0.270747 9 O pz 113 0.195723 13 O pz + 104 -0.193528 12 C pz 22 0.183944 3 C py + 81 0.151630 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.039336D-01 + Vector 37 Occ=2.000000D+00 E=-4.039335D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281464 8 O px 84 0.280022 10 O px - 53 -0.178848 6 C py 87 0.179105 10 O s - 85 0.177534 10 O py 97 0.174960 11 C px - 70 0.169901 8 O px 93 -0.157625 11 C px - 51 -0.154650 6 C s 88 0.151668 10 O px + 66 0.281461 8 O px 84 0.280024 10 O px + 53 -0.178845 6 C py 87 0.179108 10 O s + 85 0.177533 10 O py 97 0.174963 11 C px + 70 0.169899 8 O px 93 -0.157619 11 C px + 51 -0.154649 6 C s 88 0.151669 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933588D-01 + Vector 38 Occ=2.000000D+00 E=-3.933587D-01 MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252367 13 O px 39 -0.234595 5 C px - 21 -0.218595 3 C px 30 0.202795 4 C px - 3 0.184171 1 C px 115 0.154388 13 O px - 75 0.151220 9 O px 128 0.150574 19 H s + 111 0.252374 13 O px 39 -0.234595 5 C px + 21 -0.218594 3 C px 30 0.202794 4 C px + 3 0.184171 1 C px 115 0.154393 13 O px + 75 0.151218 9 O px 128 0.150581 19 H s - Vector 39 Occ=2.000000D+00 E=-3.834673D-01 + Vector 39 Occ=2.000000D+00 E=-3.834674D-01 MO Center= 6.3D-01, -1.4D+00, -2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.217056 4 C py 4 0.199531 1 C py - 22 -0.194030 3 C py 13 -0.167633 2 C py - 23 0.164652 3 C pz 124 0.163004 17 H s - 14 0.161510 2 C pz 125 0.151009 17 H s + 31 0.217054 4 C py 4 0.199537 1 C py + 22 -0.194032 3 C py 13 -0.167631 2 C py + 23 0.164649 3 C pz 124 0.163006 17 H s + 14 0.161510 2 C pz 125 0.151011 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691998D-01 + Vector 40 Occ=2.000000D+00 E=-3.691994D-01 MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290882 9 O px 102 0.196521 12 C px - 79 0.184227 9 O px 57 -0.180484 7 C px - 30 -0.170705 4 C px 3 -0.165136 1 C px - 21 0.159879 3 C px 39 -0.152970 5 C px + 75 0.290876 9 O px 102 0.196521 12 C px + 79 0.184223 9 O px 57 -0.180483 7 C px + 30 -0.170702 4 C px 3 -0.165136 1 C px + 21 0.159876 3 C px 39 -0.152969 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638480D-01 + Vector 41 Occ=2.000000D+00 E=-3.638478D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272242 13 O pz 117 0.187399 13 O pz - 5 -0.185795 1 C pz 32 -0.185225 4 C pz - 112 -0.170590 13 O py 49 -0.158150 6 C py + 113 0.272241 13 O pz 117 0.187399 13 O pz + 5 -0.185793 1 C pz 32 -0.185228 4 C pz + 112 -0.170591 13 O py 49 -0.158151 6 C py - Vector 42 Occ=2.000000D+00 E=-3.251821D-01 + Vector 42 Occ=2.000000D+00 E=-3.251823D-01 MO Center= -1.7D+00, 1.7D-01, -5.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.420819 10 O pz 68 -0.368200 8 O pz - 90 0.330717 10 O pz 72 -0.259796 8 O pz - 111 0.204257 13 O px + 86 0.420808 10 O pz 68 -0.368195 8 O pz + 90 0.330709 10 O pz 72 -0.259792 8 O pz + 111 0.204274 13 O px - Vector 43 Occ=2.000000D+00 E=-3.142295D-01 + Vector 43 Occ=2.000000D+00 E=-3.142301D-01 MO Center= 3.2D-01, 7.6D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.426913 13 O px 75 -0.342644 9 O px - 115 0.316029 13 O px 79 -0.242079 9 O px - 86 -0.207121 10 O pz 90 -0.152111 10 O pz + 111 0.426896 13 O px 75 -0.342644 9 O px + 115 0.316016 13 O px 79 -0.242077 9 O px + 86 -0.207139 10 O pz 90 -0.152125 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885687D-01 + Vector 44 Occ=2.000000D+00 E=-2.885692D-01 MO Center= -1.8D+00, -1.8D-01, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.438089 8 O py 71 0.288925 8 O py - 66 -0.278753 8 O px 76 -0.266248 9 O py - 51 0.253727 6 C s 85 0.204399 10 O py - 98 0.200414 11 C py 89 0.196375 10 O py - 87 -0.174235 10 O s 70 -0.172566 8 O px + 67 0.438146 8 O py 71 0.288963 8 O py + 66 -0.278791 8 O px 76 -0.266124 9 O py + 51 0.253754 6 C s 85 0.204426 10 O py + 98 0.200433 11 C py 89 0.196399 10 O py + 87 -0.174256 10 O s 70 -0.172590 8 O px - Vector 45 Occ=2.000000D+00 E=-2.847480D-01 + Vector 45 Occ=2.000000D+00 E=-2.847472D-01 MO Center= -1.4D-01, 9.8D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.484074 9 O py 80 0.314676 9 O py - 67 0.233418 8 O py 42 -0.202083 5 C s - 114 0.182641 13 O s 71 0.158356 8 O py - 107 0.153394 12 C py + 76 0.484136 9 O py 80 0.314717 9 O py + 67 0.233306 8 O py 42 -0.202103 5 C s + 114 0.182668 13 O s 71 0.158282 8 O py + 107 0.153418 12 C py - Vector 46 Occ=2.000000D+00 E=-2.731986D-01 + Vector 46 Occ=2.000000D+00 E=-2.731982D-01 MO Center= 3.8D-01, -1.4D+00, -9.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.316941 6 C pz 32 -0.288037 4 C pz - 14 -0.234519 2 C pz 54 0.229884 6 C pz - 5 0.227394 1 C pz 68 -0.219802 8 O pz - 36 -0.204621 4 C pz 18 -0.163439 2 C pz - 72 -0.160638 8 O pz + 50 0.316940 6 C pz 32 -0.288034 4 C pz + 14 -0.234513 2 C pz 54 0.229882 6 C pz + 5 0.227393 1 C pz 68 -0.219798 8 O pz + 36 -0.204619 4 C pz 18 -0.163434 2 C pz + 72 -0.160635 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.604824D-01 + Vector 47 Occ=2.000000D+00 E=-2.604817D-01 MO Center= 7.5D-01, -9.3D-01, -3.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293040 3 C pz 59 -0.288222 7 C pz - 113 0.245644 13 O pz 14 -0.222254 2 C pz - 27 0.212449 3 C pz 117 0.200111 13 O pz - 5 0.195830 1 C pz 63 -0.173889 7 C pz - 18 -0.169548 2 C pz + 23 0.293041 3 C pz 59 -0.288221 7 C pz + 113 0.245645 13 O pz 14 -0.222255 2 C pz + 27 0.212450 3 C pz 117 0.200111 13 O pz + 5 0.195827 1 C pz 63 -0.173888 7 C pz + 18 -0.169549 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.434249D-02 + Vector 48 Occ=0.000000D+00 E=-6.434212D-02 MO Center= -4.0D-01, -1.0D+00, -5.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.326398 11 C pz 36 0.317763 4 C pz - 54 0.276212 6 C pz 32 0.274404 4 C pz - 68 -0.271110 8 O pz 72 -0.260568 8 O pz - 9 -0.251241 1 C pz 99 0.245850 11 C pz - 59 -0.232399 7 C pz 63 -0.231042 7 C pz + 95 0.326396 11 C pz 36 0.317764 4 C pz + 54 0.276209 6 C pz 32 0.274404 4 C pz + 68 -0.271107 8 O pz 72 -0.260564 8 O pz + 9 -0.251239 1 C pz 99 0.245850 11 C pz + 59 -0.232398 7 C pz 63 -0.231043 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.011268D-02 + Vector 49 Occ=0.000000D+00 E=-2.011287D-02 MO Center= 7.8D-01, -5.9D-01, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378856 2 C pz 9 0.368054 1 C pz - 27 -0.331737 3 C pz 63 -0.297967 7 C pz - 102 0.294297 12 C px 14 0.286038 2 C pz - 5 0.279484 1 C pz 59 -0.280211 7 C pz - 106 0.259653 12 C px 23 -0.249238 3 C pz + 18 0.378857 2 C pz 9 0.368053 1 C pz + 27 -0.331730 3 C pz 63 -0.297964 7 C pz + 102 0.294301 12 C px 14 0.286039 2 C pz + 5 0.279484 1 C pz 59 -0.280207 7 C pz + 106 0.259657 12 C px 23 -0.249233 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.943910D-03 + Vector 50 Occ=0.000000D+00 E=-4.942653D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.473699 12 C px 106 0.399687 12 C px - 79 -0.335734 9 O px 129 0.333252 19 H s - 75 -0.331177 9 O px 133 -0.257986 21 H s - 27 0.238715 3 C pz 63 0.237127 7 C pz - 15 0.215907 2 C s 9 -0.211448 1 C pz + 102 0.473690 12 C px 106 0.399682 12 C px + 79 -0.335730 9 O px 129 0.333263 19 H s + 75 -0.331172 9 O px 133 -0.257965 21 H s + 27 0.238720 3 C pz 63 0.237133 7 C pz + 15 0.215908 2 C s 9 -0.211452 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.918168D-02 + Vector 51 Occ=0.000000D+00 E= 3.918151D-02 MO Center= -2.7D-01, -1.2D+00, -9.7D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.447964 4 C pz 95 -0.435902 11 C pz - 99 -0.420786 11 C pz 27 -0.327133 3 C pz - 54 0.327040 6 C pz 18 -0.310194 2 C pz - 32 0.288741 4 C pz 72 0.270537 8 O pz - 50 0.259571 6 C pz 68 0.249226 8 O pz + 36 0.447962 4 C pz 95 -0.435896 11 C pz + 99 -0.420780 11 C pz 27 -0.327135 3 C pz + 54 0.327040 6 C pz 18 -0.310195 2 C pz + 32 0.288741 4 C pz 72 0.270533 8 O pz + 50 0.259569 6 C pz 68 0.249223 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.913881D-02 + Vector 52 Occ=0.000000D+00 E= 5.913912D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.322907 14 H s 87 -0.823404 10 O s - 96 0.507387 11 C s 52 0.443035 6 C px - 88 0.438008 10 O px 42 -0.380541 5 C s - 129 0.375113 19 H s 60 -0.371383 7 C s - 84 0.273226 10 O px 51 -0.270938 6 C s + 119 1.322904 14 H s 87 -0.823402 10 O s + 96 0.507382 11 C s 52 0.443033 6 C px + 88 0.438007 10 O px 42 -0.380557 5 C s + 129 0.375127 19 H s 60 -0.371378 7 C s + 84 0.273225 10 O px 51 -0.270932 6 C s - Vector 53 Occ=0.000000D+00 E= 8.472486D-02 + Vector 53 Occ=0.000000D+00 E= 8.472459D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.965742 18 H s 123 0.823425 16 H s - 33 -0.804020 4 C s 125 0.736625 17 H s - 24 -0.665627 3 C s 42 0.560725 5 C s - 121 0.499609 15 H s 15 -0.474423 2 C s - 114 0.461363 13 O s 6 -0.438664 1 C s + 127 0.965750 18 H s 123 0.823430 16 H s + 33 -0.804028 4 C s 125 0.736623 17 H s + 24 -0.665624 3 C s 42 0.560728 5 C s + 121 0.499602 15 H s 15 -0.474422 2 C s + 114 0.461359 13 O s 6 -0.438658 1 C s - Vector 54 Occ=0.000000D+00 E= 1.113618D-01 + Vector 54 Occ=0.000000D+00 E= 1.113622D-01 MO Center= 5.6D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.114169 5 C s 133 -1.079596 21 H s - 131 -0.992879 20 H s 129 -0.851797 19 H s - 105 -0.634901 12 C s 114 0.457570 13 O s - 125 -0.419465 17 H s 123 -0.393803 16 H s - 119 0.366141 14 H s 127 -0.333422 18 H s + 42 2.114163 5 C s 133 -1.079561 21 H s + 131 -0.992895 20 H s 129 -0.851805 19 H s + 105 -0.634893 12 C s 114 0.457576 13 O s + 125 -0.419475 17 H s 123 -0.393794 16 H s + 119 0.366149 14 H s 127 -0.333433 18 H s - Vector 55 Occ=0.000000D+00 E= 1.284057D-01 + Vector 55 Occ=0.000000D+00 E= 1.284060D-01 MO Center= 7.7D-01, 2.7D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.025413 17 H s 133 -0.867662 21 H s - 24 -0.711150 3 C s 45 -0.712213 5 C pz - 129 -0.700917 19 H s 114 -0.579312 13 O s - 131 0.538515 20 H s 42 0.515605 5 C s - 26 0.493223 3 C py 127 0.456290 18 H s + 125 1.025411 17 H s 133 -0.867704 21 H s + 24 -0.711149 3 C s 45 -0.712215 5 C pz + 129 -0.700896 19 H s 114 -0.579308 13 O s + 131 0.538490 20 H s 42 0.515629 5 C s + 26 0.493221 3 C py 127 0.456282 18 H s - Vector 56 Occ=0.000000D+00 E= 1.409013D-01 + Vector 56 Occ=0.000000D+00 E= 1.409012D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.260077 16 H s 24 0.998801 3 C s - 121 -0.948859 15 H s 15 -0.925986 2 C s - 125 -0.832410 17 H s 33 -0.652140 4 C s - 127 0.632887 18 H s 7 -0.590882 1 C px - 6 0.583397 1 C s 16 -0.475301 2 C px + 123 1.260072 16 H s 24 0.998809 3 C s + 121 -0.948850 15 H s 15 -0.925996 2 C s + 125 -0.832417 17 H s 33 -0.652134 4 C s + 127 0.632880 18 H s 7 -0.590881 1 C px + 6 0.583389 1 C s 16 -0.475295 2 C px - Vector 57 Occ=0.000000D+00 E= 1.509818D-01 + Vector 57 Occ=0.000000D+00 E= 1.509825D-01 MO Center= 4.5D-01, -8.4D-01, -2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.727494 12 C s 131 -0.576705 20 H s - 33 0.528231 4 C s 127 -0.524413 18 H s - 54 0.516825 6 C pz 9 -0.475994 1 C pz - 44 0.457143 5 C py 121 0.427983 15 H s - 6 -0.418806 1 C s 27 0.419205 3 C pz + 105 0.727474 12 C s 131 -0.576685 20 H s + 33 0.528266 4 C s 127 -0.524461 18 H s + 54 0.516826 6 C pz 9 -0.475993 1 C pz + 44 0.457133 5 C py 121 0.428010 15 H s + 6 -0.418861 1 C s 27 0.419198 3 C pz - Vector 58 Occ=0.000000D+00 E= 1.583577D-01 + Vector 58 Occ=0.000000D+00 E= 1.583571D-01 MO Center= 6.7D-01, 1.6D+00, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.306787 20 H s 133 -0.949668 21 H s - 6 -0.693208 1 C s 127 -0.651794 18 H s - 121 0.641045 15 H s 45 -0.628965 5 C pz - 96 0.627079 11 C s 44 -0.611167 5 C py - 43 0.583488 5 C px 15 -0.572508 2 C s + 131 1.306745 20 H s 133 -0.949774 21 H s + 6 -0.693171 1 C s 127 -0.651779 18 H s + 121 0.640998 15 H s 45 -0.628970 5 C pz + 96 0.627074 11 C s 44 -0.611143 5 C py + 43 0.583554 5 C px 15 -0.572504 2 C s - Vector 59 Occ=0.000000D+00 E= 1.674363D-01 + Vector 59 Occ=0.000000D+00 E= 1.674360D-01 MO Center= 1.8D+00, -1.7D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.447022 18 H s 123 -1.144517 16 H s - 129 1.008751 19 H s 16 0.957431 2 C px - 34 -0.944348 4 C px 33 -0.877509 4 C s - 6 0.845225 1 C s 43 0.787333 5 C px - 125 -0.688984 17 H s 133 -0.675796 21 H s + 127 1.447053 18 H s 123 -1.144584 16 H s + 129 1.008702 19 H s 16 0.957465 2 C px + 34 -0.944373 4 C px 33 -0.877517 4 C s + 6 0.845241 1 C s 43 0.787282 5 C px + 125 -0.688996 17 H s 133 -0.675730 21 H s Vector 60 Occ=0.000000D+00 E= 1.728296D-01 MO Center= 6.9D-01, 1.8D+00, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.160413 19 H s 133 -0.942171 21 H s - 43 0.913069 5 C px 123 0.854087 16 H s - 131 -0.711793 20 H s 16 -0.660937 2 C px - 127 -0.630135 18 H s 105 0.626995 12 C s - 44 0.597891 5 C py 125 0.591613 17 H s + 129 1.160432 19 H s 133 -0.942109 21 H s + 43 0.913061 5 C px 123 0.854005 16 H s + 131 -0.711901 20 H s 16 -0.660900 2 C px + 105 0.627001 12 C s 127 -0.630044 18 H s + 44 0.597925 5 C py 125 0.591608 17 H s - Vector 61 Occ=0.000000D+00 E= 1.836155D-01 + Vector 61 Occ=0.000000D+00 E= 1.836158D-01 MO Center= 7.5D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.428931 15 H s 125 -1.137041 17 H s - 15 -1.054700 2 C s 60 0.981106 7 C s - 105 0.985208 12 C s 24 0.912224 3 C s - 8 0.781062 1 C py 26 -0.781484 3 C py - 7 0.697318 1 C px 35 0.673940 4 C py + 121 1.428928 15 H s 125 -1.137038 17 H s + 15 -1.054709 2 C s 60 0.981092 7 C s + 105 0.985220 12 C s 24 0.912228 3 C s + 8 0.781058 1 C py 26 -0.781479 3 C py + 7 0.697315 1 C px 35 0.673938 4 C py - Vector 62 Occ=0.000000D+00 E= 2.145839D-01 + Vector 62 Occ=0.000000D+00 E= 2.145847D-01 MO Center= -9.4D-01, -1.7D-02, -2.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.991637 11 C s 6 1.215777 1 C s - 105 1.101145 12 C s 52 0.876659 6 C px - 121 -0.785101 15 H s 33 -0.780650 4 C s - 51 -0.591742 6 C s 89 0.575430 10 O py - 87 -0.542822 10 O s 25 0.501820 3 C px + 96 1.991574 11 C s 6 1.215758 1 C s + 105 1.101289 12 C s 52 0.876656 6 C px + 121 -0.785121 15 H s 33 -0.780640 4 C s + 51 -0.591694 6 C s 89 0.575396 10 O py + 87 -0.542799 10 O s 25 0.501815 3 C px - Vector 63 Occ=0.000000D+00 E= 2.279287D-01 + Vector 63 Occ=0.000000D+00 E= 2.279286D-01 MO Center= 5.1D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.966516 12 C s 42 -1.290249 5 C s - 96 -1.014345 11 C s 44 0.996528 5 C py - 24 -0.844596 3 C s 45 -0.711611 5 C pz - 107 0.697254 12 C py 60 -0.641726 7 C s - 51 0.595698 6 C s 15 0.546215 2 C s + 105 1.966435 12 C s 42 -1.290220 5 C s + 96 -1.014519 11 C s 44 0.996494 5 C py + 24 -0.844583 3 C s 45 -0.711574 5 C pz + 107 0.697235 12 C py 60 -0.641784 7 C s + 51 0.595777 6 C s 15 0.546184 2 C s - Vector 64 Occ=0.000000D+00 E= 2.408412D-01 + Vector 64 Occ=0.000000D+00 E= 2.408417D-01 MO Center= 1.3D-01, -7.1D-01, -7.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.146922 7 C s 33 -1.040336 4 C s - 16 0.985517 2 C px 51 -0.988357 6 C s - 26 0.939990 3 C py 125 0.831168 17 H s - 62 -0.730340 7 C py 17 -0.679892 2 C py - 98 -0.653326 11 C py 42 -0.592610 5 C s + 60 2.146914 7 C s 33 -1.040319 4 C s + 16 0.985520 2 C px 51 -0.988321 6 C s + 26 0.939977 3 C py 125 0.831162 17 H s + 62 -0.730358 7 C py 17 -0.679890 2 C py + 98 -0.653316 11 C py 42 -0.592664 5 C s - Vector 65 Occ=0.000000D+00 E= 2.689927D-01 + Vector 65 Occ=0.000000D+00 E= 2.689935D-01 MO Center= 4.0D-01, 1.2D+00, 8.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.561494 12 C py 42 -1.438936 5 C s - 44 1.014315 5 C py 6 0.738373 1 C s - 53 0.736654 6 C py 78 0.719350 9 O s - 8 0.676037 1 C py 24 0.660714 3 C s - 45 -0.622530 5 C pz 108 -0.605036 12 C pz + 107 -1.561494 12 C py 42 1.438922 5 C s + 44 -1.014305 5 C py 6 -0.738371 1 C s + 53 -0.736647 6 C py 78 -0.719358 9 O s + 8 -0.676037 1 C py 24 -0.660697 3 C s + 45 0.622527 5 C pz 108 0.605036 12 C pz Vector 66 Occ=0.000000D+00 E= 2.806489D-01 MO Center= 1.5D-02, -1.2D+00, 4.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.987837 4 C s 6 -1.481963 1 C s - 25 -1.412730 3 C px 96 1.120347 11 C s - 17 1.008919 2 C py 34 -0.982724 4 C px - 69 -0.894375 8 O s 97 -0.868456 11 C px - 51 0.790107 6 C s 7 -0.619619 1 C px + 33 1.987853 4 C s 6 -1.481961 1 C s + 25 -1.412745 3 C px 96 1.120349 11 C s + 17 1.008936 2 C py 34 -0.982719 4 C px + 69 -0.894388 8 O s 97 -0.868466 11 C px + 51 0.790072 6 C s 7 -0.619633 1 C px - Vector 67 Occ=0.000000D+00 E= 3.122224D-01 + Vector 67 Occ=0.000000D+00 E= 3.122225D-01 MO Center= 5.6D-01, -2.9D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.268545 3 C s 108 1.548597 12 C pz - 78 -1.353306 9 O s 7 -1.234739 1 C px - 53 1.147558 6 C py 8 1.117827 1 C py - 26 0.996442 3 C py 34 0.920299 4 C px - 60 -0.853417 7 C s 35 0.837214 4 C py + 24 2.268738 3 C s 108 1.548484 12 C pz + 78 -1.353218 9 O s 7 -1.234847 1 C px + 53 1.147478 6 C py 8 1.117713 1 C py + 26 0.996542 3 C py 34 0.920350 4 C px + 60 -0.853363 7 C s 35 0.837430 4 C py - Vector 68 Occ=0.000000D+00 E= 3.156548D-01 + Vector 68 Occ=0.000000D+00 E= 3.156543D-01 MO Center= 7.8D-01, -1.2D+00, -2.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.511211 2 C s 35 -1.569136 4 C py - 24 -1.228523 3 C s 6 1.203549 1 C s - 97 -1.096017 11 C px 16 -0.986571 2 C px - 61 -0.982463 7 C px 52 -0.932811 6 C px - 51 -0.885514 6 C s 7 0.876499 1 C px + 15 2.511108 2 C s 35 -1.569025 4 C py + 24 -1.228195 3 C s 6 1.203514 1 C s + 97 -1.096063 11 C px 16 -0.986584 2 C px + 61 -0.982419 7 C px 52 -0.932798 6 C px + 51 -0.885545 6 C s 7 0.876328 1 C px - Vector 69 Occ=0.000000D+00 E= 3.374312D-01 + Vector 69 Occ=0.000000D+00 E= 3.374319D-01 MO Center= 3.9D-01, 2.5D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.206579 7 C s 108 1.872305 12 C pz - 51 1.603380 6 C s 8 -1.534371 1 C py - 53 -1.486695 6 C py 78 -1.269344 9 O s - 6 -1.104924 1 C s 24 -0.997019 3 C s - 17 -0.933159 2 C py 116 0.892468 13 O py + 60 2.206571 7 C s 108 1.872286 12 C pz + 51 1.603466 6 C s 8 -1.534382 1 C py + 53 -1.486675 6 C py 78 -1.269334 9 O s + 6 -1.104952 1 C s 24 -0.997004 3 C s + 17 -0.933184 2 C py 116 0.892461 13 O py - Vector 70 Occ=0.000000D+00 E= 3.595141D-01 + Vector 70 Occ=0.000000D+00 E= 3.595144D-01 MO Center= -3.5D-01, -6.8D-01, -7.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.903016 6 C s 97 -2.021016 11 C px - 33 -1.672370 4 C s 52 -1.479222 6 C px - 17 -1.441149 2 C py 96 -1.411846 11 C s - 61 1.127059 7 C px 53 0.895365 6 C py - 35 -0.679161 4 C py 69 -0.623997 8 O s + 51 2.903024 6 C s 97 -2.021033 11 C px + 33 -1.672350 4 C s 52 -1.479206 6 C px + 17 -1.441138 2 C py 96 -1.411836 11 C s + 61 1.127059 7 C px 53 0.895387 6 C py + 35 -0.679160 4 C py 69 -0.624020 8 O s - Vector 71 Occ=0.000000D+00 E= 3.944875D-01 + Vector 71 Occ=0.000000D+00 E= 3.944882D-01 MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.267232 1 C s 60 -2.178444 7 C s - 25 1.976867 3 C px 51 1.964536 6 C s - 98 -1.344978 11 C py 35 1.298365 4 C py - 69 -1.289337 8 O s 52 1.278130 6 C px - 61 1.179840 7 C px 15 -1.084688 2 C s + 6 2.267228 1 C s 60 -2.178409 7 C s + 25 1.976860 3 C px 51 1.964491 6 C s + 98 -1.344976 11 C py 35 1.298370 4 C py + 69 -1.289336 8 O s 52 1.278132 6 C px + 61 1.179825 7 C px 15 -1.084695 2 C s - Vector 72 Occ=0.000000D+00 E= 4.921694D-01 + Vector 72 Occ=0.000000D+00 E= 4.921701D-01 MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.454436 1 C s 53 2.333883 6 C py - 15 -2.295153 2 C s 24 -2.028552 3 C s - 33 2.012139 4 C s 8 1.753322 1 C py - 16 1.700713 2 C px 34 -1.683966 4 C px - 62 -1.673170 7 C py 26 -1.503224 3 C py + 6 2.454522 1 C s 53 2.333985 6 C py + 15 -2.295220 2 C s 24 -2.028621 3 C s + 33 2.012210 4 C s 8 1.753413 1 C py + 16 1.700783 2 C px 34 -1.684042 4 C px + 62 -1.673228 7 C py 26 -1.503276 3 C py - Vector 73 Occ=0.000000D+00 E= 4.988854D-01 + Vector 73 Occ=0.000000D+00 E= 4.988858D-01 MO Center= 3.4D-01, -5.0D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.154482 6 C py 6 1.998636 1 C s - 15 -1.832657 2 C s 8 1.680513 1 C py - 24 -1.660503 3 C s 61 1.668636 7 C px - 34 -1.632745 4 C px 33 1.548593 4 C s - 16 1.480948 2 C px 26 -1.305943 3 C py + 53 2.154390 6 C py 6 1.998567 1 C s + 15 -1.832576 2 C s 8 1.680460 1 C py + 24 -1.660435 3 C s 61 1.668539 7 C px + 34 -1.632696 4 C px 33 1.548544 4 C s + 16 1.480884 2 C px 26 -1.305893 3 C py Vector 74 Occ=0.000000D+00 E= 5.117553D-01 MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.498248 6 C px 6 -1.313854 1 C s - 33 -1.293809 4 C s 15 1.196088 2 C s - 60 -1.184955 7 C s 7 -1.161905 1 C px - 24 1.158673 3 C s 35 -1.104006 4 C py - 62 1.063180 7 C py 61 0.888083 7 C px + 52 1.498267 6 C px 6 -1.313754 1 C s + 33 -1.293737 4 C s 15 1.195994 2 C s + 60 -1.184925 7 C s 7 -1.161903 1 C px + 24 1.158602 3 C s 35 -1.104031 4 C py + 62 1.063153 7 C py 61 0.888188 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -31581,13 +31590,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02632569 y = -0.01482565 z = 0.08682532 + x = -0.02632506 y = -0.01482326 z = 0.08682906 moments of inertia (a.u.) ------------------ - 2475.079928077101 85.615256498200 67.895430426868 - 85.615256498200 1588.830369208882 -41.753671492953 - 67.895430426868 -41.753671492953 3659.866738435548 + 2475.077927080857 85.628678425508 67.904452626018 + 85.628678425508 1588.825689288534 -41.752515283135 + 67.904452626018 -41.752515283135 3659.857175082276 Multipole analysis of the density --------------------------------- @@ -31596,22 +31605,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.677276 -0.348526 -0.348526 1.374328 - 1 0 1 0 0.240709 -0.499193 -0.499193 1.239094 - 1 0 0 1 -0.800912 -3.575486 -3.575486 6.350061 + 1 1 0 0 0.677255 -0.348560 -0.348560 1.374376 + 1 0 1 0 0.240727 -0.499284 -0.499284 1.239294 + 1 0 0 1 -0.800906 -3.575639 -3.575639 6.350373 - 2 2 0 0 -51.879939 -399.283954 -399.283954 746.687968 - 2 1 1 0 -6.426003 25.368964 25.368964 -57.163930 - 2 1 0 1 0.574559 19.446945 19.446945 -38.319330 - 2 0 2 0 -44.665662 -659.155378 -659.155378 1273.645095 - 2 0 1 1 -2.786983 -5.845091 -5.845091 8.903199 - 2 0 0 2 -60.416541 -83.428748 -83.428748 106.440954 + 2 2 0 0 -51.880202 -399.282522 -399.282522 746.684843 + 2 1 1 0 -6.425880 25.372523 25.372523 -57.170926 + 2 1 0 1 0.574933 19.449357 19.449357 -38.323781 + 2 0 2 0 -44.665713 -659.154546 -659.154546 1273.643378 + 2 0 1 1 -2.786819 -5.844763 -5.844763 8.902707 + 2 0 0 2 -60.416515 -83.429139 -83.429139 106.441763 Parallel integral file used 507 records with 0 large values Line search: - step= 1.00 grad=-3.0D-06 hess= 8.8D-07 energy= -648.495691 mode=accept + step= 1.00 grad=-3.0D-06 hess= 8.7D-07 energy= -648.495691 mode=accept new step= 1.00 predicted energy= -648.495691 -------- @@ -31626,27 +31635,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32719087 -2.30914081 0.20348955 - 2 C 6.0000 1.99183933 -0.87721600 -0.37035291 - 3 C 6.0000 0.89697797 -2.97063388 0.15880163 - 4 C 6.0000 2.06256336 -2.25132393 -0.13501946 - 5 C 6.0000 0.44330669 3.47753835 -0.27585898 - 6 C 6.0000 -0.42509738 -0.92367003 -0.03913970 - 7 C 6.0000 0.76217390 -0.21793207 -0.31970277 - 8 O 8.0000 -2.79958183 -1.00428000 0.33296129 - 9 O 8.0000 0.39669755 1.84349901 1.54264629 - 10 O 8.0000 -1.89711526 0.97477759 -0.32772682 - 11 C 6.0000 -1.79002746 -0.35725441 0.01913441 - 12 C 6.0000 0.52238196 2.12318405 0.35674268 - 13 O 8.0000 0.78671635 1.15653414 -0.63034484 - 14 H 1.0000 -2.83801906 1.24383406 -0.24690700 - 15 H 1.0000 -1.24303525 -2.84291534 0.42768160 - 16 H 1.0000 2.87767578 -0.29655988 -0.59712725 - 17 H 1.0000 0.94375763 -4.03710794 0.34778719 - 18 H 1.0000 3.02260684 -2.75483427 -0.17424421 - 19 H 1.0000 -0.44015408 3.51674225 -0.92132940 - 20 H 1.0000 0.36931460 4.24037295 0.49933703 - 21 H 1.0000 1.31981730 3.66061503 -0.90374411 + 1 C 6.0000 -0.32718855 -2.30913516 0.20349046 + 2 C 6.0000 1.99184825 -0.87722168 -0.37035632 + 3 C 6.0000 0.89697789 -2.97063478 0.15879894 + 4 C 6.0000 2.06256563 -2.25133135 -0.13502519 + 5 C 6.0000 0.44330083 3.47753731 -0.27585310 + 6 C 6.0000 -0.42509018 -0.92366469 -0.03913602 + 7 C 6.0000 0.76218624 -0.21793157 -0.31970043 + 8 O 8.0000 -2.79956855 -1.00426286 0.33299579 + 9 O 8.0000 0.39663975 1.84349237 1.54264493 + 10 O 8.0000 -1.89710793 0.97477615 -0.32775817 + 11 C 6.0000 -1.79001873 -0.35724520 0.01914193 + 12 C 6.0000 0.52236895 2.12318215 0.35674793 + 13 O 8.0000 0.78674085 1.15653752 -0.63033291 + 14 H 1.0000 -2.83800956 1.24383827 -0.24693582 + 15 H 1.0000 -1.24303281 -2.84290758 0.42768788 + 16 H 1.0000 2.87768764 -0.29656949 -0.59712984 + 17 H 1.0000 0.94375021 -4.03710907 0.34778374 + 18 H 1.0000 3.02260659 -2.75484610 -0.17425346 + 19 H 1.0000 -0.44017991 3.51675059 -0.92129739 + 20 H 1.0000 0.36934016 4.24037572 0.49934174 + 21 H 1.0000 1.31979133 3.66059834 -0.90377047 Atomic Mass ----------- @@ -31656,13 +31665,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.7039055081 + Effective nuclear repulsion energy (a.u.) 778.7043518799 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3743283716 1.2390942291 6.3500613300 + 1.3743760291 1.2392942326 6.3503726636 NWChem DFT Module @@ -31675,7 +31684,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495691262532 + Total DFT energy = -648.495691266020 @@ -31696,39 +31705,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.618301 -4.363643 0.384539 0.000127 -0.000109 -0.000360 - 2 C 3.764031 -1.657698 -0.699866 0.000177 -0.000048 0.000075 - 3 C 1.695043 -5.613684 0.300092 -0.000130 -0.000036 0.000219 - 4 C 3.897680 -4.254385 -0.255150 -0.000015 0.000015 -0.000066 - 5 C 0.837728 6.571595 -0.521298 0.000044 -0.000032 -0.000217 - 6 C -0.803318 -1.745483 -0.073963 0.000147 0.000028 -0.000090 - 7 C 1.440300 -0.411832 -0.604151 -0.000296 0.000006 -0.000023 - 8 O -5.290443 -1.897814 0.629206 0.000032 0.000074 0.000049 - 9 O 0.749650 3.483708 2.915179 0.000061 -0.000009 -0.000021 - 10 O -3.585028 1.842063 -0.619314 0.000059 0.000245 0.000041 - 11 C -3.382661 -0.675113 0.036159 -0.000126 -0.000261 0.000094 - 12 C 0.987159 4.012236 0.674146 -0.000139 0.000065 0.000204 - 13 O 1.486678 2.185533 -1.191179 0.000117 -0.000026 -0.000012 - 14 H -5.363078 2.350506 -0.466587 -0.000048 -0.000038 -0.000067 - 15 H -2.348996 -5.372331 0.808201 0.000006 0.000050 0.000132 - 16 H 5.438019 -0.560417 -1.128407 -0.000007 -0.000022 -0.000108 - 17 H 1.783443 -7.629028 0.657222 0.000002 0.000043 -0.000062 - 18 H 5.711899 -5.205882 -0.329274 0.000015 0.000042 0.000093 - 19 H -0.831771 6.645679 -1.741060 -0.000006 0.000032 0.000024 - 20 H 0.697903 8.013143 0.943610 -0.000030 -0.000034 0.000057 - 21 H 2.494093 6.917559 -1.707829 0.000010 0.000015 0.000040 + 1 C -0.618297 -4.363633 0.384541 0.000126 -0.000110 -0.000360 + 2 C 3.764047 -1.657709 -0.699872 0.000178 -0.000049 0.000075 + 3 C 1.695042 -5.613686 0.300086 -0.000128 -0.000036 0.000219 + 4 C 3.897684 -4.254399 -0.255161 -0.000016 0.000015 -0.000066 + 5 C 0.837717 6.571593 -0.521287 0.000044 -0.000032 -0.000216 + 6 C -0.803304 -1.745473 -0.073956 0.000145 0.000028 -0.000090 + 7 C 1.440323 -0.411831 -0.604146 -0.000293 0.000007 -0.000024 + 8 O -5.290417 -1.897782 0.629271 0.000034 0.000075 0.000048 + 9 O 0.749540 3.483695 2.915176 0.000061 -0.000010 -0.000020 + 10 O -3.585014 1.842060 -0.619373 0.000060 0.000246 0.000040 + 11 C -3.382645 -0.675096 0.036173 -0.000130 -0.000264 0.000095 + 12 C 0.987134 4.012232 0.674156 -0.000138 0.000065 0.000201 + 13 O 1.486725 2.185539 -1.191156 0.000117 -0.000024 -0.000011 + 14 H -5.363060 2.350514 -0.466641 -0.000048 -0.000038 -0.000067 + 15 H -2.348991 -5.372316 0.808213 0.000006 0.000050 0.000132 + 16 H 5.438041 -0.560435 -1.128412 -0.000007 -0.000022 -0.000108 + 17 H 1.783429 -7.629030 0.657216 0.000002 0.000043 -0.000062 + 18 H 5.711898 -5.205904 -0.329291 0.000015 0.000042 0.000093 + 19 H -0.831819 6.645695 -1.741000 -0.000006 0.000032 0.000024 + 20 H 0.697952 8.013148 0.943619 -0.000031 -0.000034 0.000057 + 21 H 2.494044 6.917528 -1.707879 0.000010 0.000015 0.000040 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.58 | + | CPU | 0.07 | 15.94 | ---------------------------------------- - | WALL | 0.07 | 17.58 | + | WALL | 0.07 | 15.99 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -648.49569126 -2.1D-06 0.00021 0.00004 0.00692 0.02750 2321.0 +@ 23 -648.49569127 -2.1D-06 0.00021 0.00004 0.00690 0.02756 2301.5 ok ok @@ -31753,86 +31762,86 @@ rate(mb/s): 0.00e+00 0.00e+00 11 Stretch 5 19 1.09484 -0.00001 12 Stretch 5 20 1.09010 0.00002 13 Stretch 5 21 1.09363 -0.00001 - 14 Stretch 6 7 1.40939 -0.00011 + 14 Stretch 6 7 1.40940 -0.00010 15 Stretch 6 11 1.47894 0.00009 16 Stretch 7 13 1.40935 -0.00000 17 Stretch 8 11 1.23949 -0.00005 18 Stretch 9 12 1.22490 -0.00002 19 Stretch 10 11 1.38061 0.00021 20 Stretch 10 14 0.98195 0.00003 - 21 Stretch 12 13 1.40664 0.00010 - 22 Bend 1 3 4 119.63031 -0.00001 - 23 Bend 1 3 17 119.98495 0.00001 - 24 Bend 1 6 7 117.89170 0.00001 - 25 Bend 1 6 11 115.69893 -0.00001 - 26 Bend 2 4 3 119.91227 -0.00000 - 27 Bend 2 4 18 119.71291 -0.00001 - 28 Bend 2 7 6 120.84402 -0.00002 - 29 Bend 2 7 13 115.92458 -0.00000 - 30 Bend 3 1 6 121.49559 0.00005 - 31 Bend 3 1 15 121.05277 -0.00001 - 32 Bend 3 4 18 120.37348 0.00001 - 33 Bend 4 2 7 120.22127 -0.00004 + 21 Stretch 12 13 1.40664 0.00009 + 22 Bend 1 3 4 119.63033 -0.00001 + 23 Bend 1 3 17 119.98482 0.00001 + 24 Bend 1 6 7 117.89161 0.00001 + 25 Bend 1 6 11 115.69888 -0.00001 + 26 Bend 2 4 3 119.91226 -0.00000 + 27 Bend 2 4 18 119.71288 -0.00001 + 28 Bend 2 7 6 120.84406 -0.00002 + 29 Bend 2 7 13 115.92438 -0.00000 + 30 Bend 3 1 6 121.49566 0.00005 + 31 Bend 3 1 15 121.05259 -0.00001 + 32 Bend 3 4 18 120.37352 0.00001 + 33 Bend 4 2 7 120.22125 -0.00004 34 Bend 4 2 16 121.43643 0.00001 - 35 Bend 4 3 17 120.38447 -0.00000 - 36 Bend 5 12 9 127.61268 0.00002 - 37 Bend 5 12 13 109.58065 -0.00002 - 38 Bend 6 1 15 117.45163 -0.00004 - 39 Bend 6 7 13 123.15406 0.00002 - 40 Bend 6 11 8 124.17751 0.00003 - 41 Bend 6 11 10 115.54364 -0.00002 - 42 Bend 7 2 16 118.34218 0.00002 - 43 Bend 7 6 11 126.40765 -0.00000 - 44 Bend 7 13 12 120.81399 -0.00003 - 45 Bend 8 11 10 120.27009 -0.00001 - 46 Bend 9 12 13 122.80380 -0.00000 - 47 Bend 11 10 14 108.54239 -0.00003 - 48 Bend 12 5 19 108.91569 0.00003 - 49 Bend 12 5 20 109.64577 -0.00006 - 50 Bend 12 5 21 110.59465 0.00001 - 51 Bend 19 5 20 109.84145 -0.00000 - 52 Bend 19 5 21 107.59306 0.00001 - 53 Bend 20 5 21 110.21425 0.00001 - 54 Torsion 1 3 4 2 0.50232 0.00001 - 55 Torsion 1 3 4 18 -179.92028 -0.00001 - 56 Torsion 1 6 7 2 0.74615 -0.00001 - 57 Torsion 1 6 7 13 177.41630 0.00002 - 58 Torsion 1 6 11 8 4.10262 0.00000 - 59 Torsion 1 6 11 10 -174.81961 -0.00001 - 60 Torsion 2 4 3 17 -179.69014 -0.00000 - 61 Torsion 2 7 6 11 -178.75404 -0.00004 - 62 Torsion 2 7 13 12 -112.17368 -0.00000 - 63 Torsion 3 1 6 7 -0.52461 0.00003 - 64 Torsion 3 1 6 11 179.02898 0.00006 - 65 Torsion 3 4 2 7 -0.28216 0.00002 - 66 Torsion 3 4 2 16 179.84307 0.00002 - 67 Torsion 4 2 7 6 -0.35460 -0.00001 - 68 Torsion 4 2 7 13 -177.25515 -0.00004 - 69 Torsion 4 3 1 6 -0.09195 -0.00003 - 70 Torsion 4 3 1 15 179.95048 0.00004 - 71 Torsion 5 12 13 7 -172.88373 -0.00000 - 72 Torsion 6 1 3 17 -179.90027 -0.00002 - 73 Torsion 6 7 2 16 179.52399 -0.00001 - 74 Torsion 6 7 13 12 71.00493 -0.00003 - 75 Torsion 6 11 10 14 -179.55878 -0.00003 - 76 Torsion 7 2 4 18 -179.86238 0.00003 - 77 Torsion 7 6 1 15 179.43443 -0.00003 - 78 Torsion 7 6 11 8 -176.38762 0.00003 - 79 Torsion 7 6 11 10 4.69014 0.00001 - 80 Torsion 7 13 12 9 7.68936 0.00001 - 81 Torsion 8 11 10 14 1.47360 -0.00005 - 82 Torsion 9 12 5 19 -113.45841 0.00000 - 83 Torsion 9 12 5 20 6.76040 -0.00002 - 84 Torsion 9 12 5 21 128.50136 -0.00003 - 85 Torsion 11 6 1 15 -1.01198 -0.00001 - 86 Torsion 11 6 7 13 -2.08388 -0.00001 - 87 Torsion 13 7 2 16 2.62344 -0.00004 - 88 Torsion 13 12 5 19 67.14968 0.00002 - 89 Torsion 13 12 5 20 -172.63151 -0.00000 - 90 Torsion 13 12 5 21 -50.89055 -0.00002 - 91 Torsion 15 1 3 17 0.14215 0.00005 - 92 Torsion 16 2 4 18 0.26286 0.00003 - 93 Torsion 17 3 4 18 -0.11273 -0.00002 + 35 Bend 4 3 17 120.38458 -0.00000 + 36 Bend 5 12 9 127.61267 0.00002 + 37 Bend 5 12 13 109.58066 -0.00002 + 38 Bend 6 1 15 117.45174 -0.00004 + 39 Bend 6 7 13 123.15424 0.00002 + 40 Bend 6 11 8 124.17742 0.00003 + 41 Bend 6 11 10 115.54356 -0.00002 + 42 Bend 7 2 16 118.34221 0.00002 + 43 Bend 7 6 11 126.40780 -0.00000 + 44 Bend 7 13 12 120.81410 -0.00003 + 45 Bend 8 11 10 120.27025 -0.00001 + 46 Bend 9 12 13 122.80382 -0.00000 + 47 Bend 11 10 14 108.54248 -0.00003 + 48 Bend 12 5 19 108.91533 0.00003 + 49 Bend 12 5 20 109.64593 -0.00006 + 50 Bend 12 5 21 110.59490 0.00001 + 51 Bend 19 5 20 109.84133 -0.00000 + 52 Bend 19 5 21 107.59276 0.00001 + 53 Bend 20 5 21 110.21459 0.00001 + 54 Torsion 1 3 4 2 0.50243 0.00001 + 55 Torsion 1 3 4 18 -179.92024 -0.00001 + 56 Torsion 1 6 7 2 0.74627 -0.00001 + 57 Torsion 1 6 7 13 177.41671 0.00002 + 58 Torsion 1 6 11 8 4.10415 0.00000 + 59 Torsion 1 6 11 10 -174.81762 -0.00001 + 60 Torsion 2 4 3 17 -179.69008 -0.00000 + 61 Torsion 2 7 6 11 -178.75391 -0.00004 + 62 Torsion 2 7 13 12 -112.17594 -0.00000 + 63 Torsion 3 1 6 7 -0.52463 0.00003 + 64 Torsion 3 1 6 11 179.02895 0.00006 + 65 Torsion 3 4 2 7 -0.28217 0.00002 + 66 Torsion 3 4 2 16 179.84287 0.00002 + 67 Torsion 4 2 7 6 -0.35471 -0.00001 + 68 Torsion 4 2 7 13 -177.25554 -0.00004 + 69 Torsion 4 3 1 6 -0.09204 -0.00003 + 70 Torsion 4 3 1 15 179.95064 0.00004 + 71 Torsion 5 12 13 7 -172.88299 -0.00000 + 72 Torsion 6 1 3 17 -179.90031 -0.00002 + 73 Torsion 6 7 2 16 179.52408 -0.00001 + 74 Torsion 6 7 13 12 71.00239 -0.00003 + 75 Torsion 6 11 10 14 -179.55897 -0.00003 + 76 Torsion 7 2 4 18 -179.86232 0.00003 + 77 Torsion 7 6 1 15 179.43417 -0.00003 + 78 Torsion 7 6 11 8 -176.38611 0.00003 + 79 Torsion 7 6 11 10 4.69213 0.00001 + 80 Torsion 7 13 12 9 7.68943 0.00001 + 81 Torsion 8 11 10 14 1.47387 -0.00005 + 82 Torsion 9 12 5 19 -113.45400 0.00000 + 83 Torsion 9 12 5 20 6.76454 -0.00002 + 84 Torsion 9 12 5 21 128.50620 -0.00003 + 85 Torsion 11 6 1 15 -1.01225 -0.00001 + 86 Torsion 11 6 7 13 -2.08347 -0.00001 + 87 Torsion 13 7 2 16 2.62324 -0.00004 + 88 Torsion 13 12 5 19 67.15337 0.00002 + 89 Torsion 13 12 5 20 -172.62809 -0.00000 + 90 Torsion 13 12 5 21 -50.88643 -0.00002 + 91 Torsion 15 1 3 17 0.14237 0.00005 + 92 Torsion 16 2 4 18 0.26272 0.00003 + 93 Torsion 17 3 4 18 -0.11275 -0.00002 NWChem DFT Module @@ -31913,21 +31922,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 2292.1 - Time prior to 1st pass: 2292.1 + Time after variat. SCF: 2178.3 + Time prior to 1st pass: 2178.3 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.961D+06 #integrals = 2.213D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -31936,22 +31945,22 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956169300 -1.43D+03 1.67D-04 2.81D-04 2310.6 - d= 0,ls=0.0,diis 2 -648.4956915522 -7.46D-05 5.60D-05 1.08D-05 2317.1 - d= 0,ls=0.0,diis 3 -648.4956872336 4.32D-06 3.99D-05 5.62D-05 2323.7 - d= 0,ls=0.0,diis 4 -648.4956931855 -5.95D-06 5.36D-06 2.43D-07 2330.4 - d= 0,ls=0.0,diis 5 -648.4956931890 -3.41D-09 2.91D-06 1.84D-07 2336.9 + d= 0,ls=0.0,diis 1 -648.4956153367 -1.43D+03 1.69D-04 2.87D-04 2197.0 + d= 0,ls=0.0,diis 2 -648.4956915336 -7.62D-05 5.64D-05 1.10D-05 2202.7 + d= 0,ls=0.0,diis 3 -648.4956871691 4.36D-06 4.02D-05 5.70D-05 2208.5 + d= 0,ls=0.0,diis 4 -648.4956931889 -6.02D-06 5.30D-06 2.34D-07 2214.3 + d= 0,ls=0.0,diis 5 -648.4956931910 -2.03D-09 2.92D-06 1.86D-07 2220.0 - Total DFT energy = -648.495693188954 - One electron energy = -2428.619835420820 - Coulomb energy = 1087.599775235825 - Exchange-Corr. energy = -86.121777428312 - Nuclear repulsion energy = 778.646144424354 + Total DFT energy = -648.495693190951 + One electron energy = -2428.617135520900 + Coulomb energy = 1087.598438751069 + Exchange-Corr. energy = -86.121778681355 + Nuclear repulsion energy = 778.644782260235 - Numeric. integr. density = 93.999969477775 + Numeric. integr. density = 93.999969462252 - Total iterative time = 44.8s + Total iterative time = 41.7s @@ -31964,562 +31973,562 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 37 0.995338 5 C s - Vector 14 Occ=2.000000D+00 E=-1.123309D+00 + Vector 14 Occ=2.000000D+00 E=-1.123310D+00 MO Center= -1.5D+00, 4.8D-01, -3.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.322840 10 O s 83 0.300907 10 O s - 92 0.210888 11 C s 65 0.200529 8 O s - 114 0.192851 13 O s 69 0.184640 8 O s - 110 0.159400 13 O s + 87 0.322873 10 O s 83 0.300938 10 O s + 92 0.210905 11 C s 65 0.200541 8 O s + 114 0.192799 13 O s 69 0.184650 8 O s + 110 0.159355 13 O s Vector 15 Occ=2.000000D+00 E=-1.113998D+00 MO Center= -3.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324103 13 O s 110 0.288263 13 O s - 74 0.215361 9 O s 78 0.209759 9 O s - 101 0.205388 12 C s 87 -0.172226 10 O s - 83 -0.159546 10 O s + 114 0.324128 13 O s 110 0.288285 13 O s + 74 0.215381 9 O s 78 0.209780 9 O s + 101 0.205406 12 C s 87 -0.172181 10 O s + 83 -0.159503 10 O s Vector 16 Occ=2.000000D+00 E=-1.040112D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353319 13 O s 74 -0.350567 9 O s - 78 -0.346838 9 O s 110 0.279979 13 O s - 104 -0.216996 12 C pz 73 0.158732 9 O s + 114 -0.353321 13 O s 74 0.350565 9 O s + 78 0.346834 9 O s 110 -0.279982 13 O s + 104 0.216997 12 C pz 73 -0.158731 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030215D+00 + Vector 17 Occ=2.000000D+00 E=-1.030214D+00 MO Center= -2.3D+00, -2.0D-01, 4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377326 8 O s 65 0.351373 8 O s - 87 -0.352135 10 O s 83 -0.297242 10 O s - 94 -0.181429 11 C py 64 -0.160973 8 O s + 69 0.377331 8 O s 65 0.351378 8 O s + 87 -0.352127 10 O s 83 -0.297234 10 O s + 94 -0.181434 11 C py 64 -0.160975 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821595D-01 + Vector 18 Occ=2.000000D+00 E=-8.821602D-01 MO Center= 6.8D-01, -1.4D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201790 6 C s 2 0.179545 1 C s - 56 0.172663 7 C s 11 0.169346 2 C s - 20 0.166799 3 C s 29 0.167632 4 C s + 47 0.201793 6 C s 2 0.179547 1 C s + 56 0.172662 7 C s 11 0.169344 2 C s + 20 0.166799 3 C s 29 0.167630 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920318D-01 + Vector 19 Occ=2.000000D+00 E=-7.920320D-01 MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226297 4 C s 47 -0.221204 6 C s - 20 0.167822 3 C s 33 0.161332 4 C s + 29 0.226302 4 C s 47 -0.221213 6 C s + 20 0.167819 3 C s 33 0.161337 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861346D-01 + Vector 20 Occ=2.000000D+00 E=-7.861343D-01 MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195167 1 C s 11 -0.191616 2 C s - 38 0.180786 5 C s 42 0.162311 5 C s + 2 0.195166 1 C s 11 -0.191611 2 C s + 38 0.180793 5 C s 42 0.162317 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513494D-01 + Vector 21 Occ=2.000000D+00 E=-7.513491D-01 MO Center= 6.3D-01, 7.6D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261566 5 C s 42 0.240245 5 C s - 20 -0.185256 3 C s 11 0.154983 2 C s + 38 0.261568 5 C s 42 0.240247 5 C s + 20 -0.185254 3 C s 11 0.154983 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837519D-01 + Vector 22 Occ=2.000000D+00 E=-6.837520D-01 MO Center= -1.9D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.207775 11 C s 29 0.192682 4 C s - 96 0.171155 11 C s 84 0.167673 10 O px - 85 -0.162544 10 O py + 92 0.207778 11 C s 29 0.192682 4 C s + 96 0.171158 11 C s 84 0.167680 10 O px + 85 -0.162548 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471615D-01 + Vector 23 Occ=2.000000D+00 E=-6.471619D-01 MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258286 13 O py 20 -0.174197 3 C s + 112 0.258287 13 O py 20 -0.174198 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138481D-01 + Vector 24 Occ=2.000000D+00 E=-6.138482D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218929 7 C px 85 -0.176944 10 O py - 48 -0.174622 6 C px 11 0.152553 2 C s + 57 0.218930 7 C px 85 -0.176951 10 O py + 48 -0.174612 6 C px 11 0.152554 2 C s - Vector 25 Occ=2.000000D+00 E=-5.914865D-01 + Vector 25 Occ=2.000000D+00 E=-5.914872D-01 MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192504 13 O py 85 -0.189949 10 O py - 58 -0.183447 7 C py 94 0.176382 11 C py - 48 0.151473 6 C px + 112 -0.192508 13 O py 85 0.189943 10 O py + 58 0.183452 7 C py 94 -0.176380 11 C py + 48 -0.151482 6 C px - Vector 26 Occ=2.000000D+00 E=-5.319797D-01 + Vector 26 Occ=2.000000D+00 E=-5.319805D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195286 3 C py 94 0.194491 11 C py - 13 -0.184981 2 C py 85 -0.183701 10 O py - 124 -0.161494 17 H s 6 0.150878 1 C s + 22 -0.195285 3 C py 94 -0.194492 11 C py + 13 0.184979 2 C py 85 0.183702 10 O py + 124 0.161494 17 H s 6 -0.150880 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100751D-01 + Vector 27 Occ=2.000000D+00 E=-5.100748D-01 MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210578 8 O s 30 0.195327 4 C px - 57 -0.191222 7 C px 111 -0.170913 13 O px - 4 -0.164855 1 C py 12 0.159023 2 C px + 69 0.210580 8 O s 30 0.195329 4 C px + 57 -0.191226 7 C px 111 -0.170909 13 O px + 4 -0.164857 1 C py 12 0.159023 2 C px - Vector 28 Occ=2.000000D+00 E=-4.989316D-01 + Vector 28 Occ=2.000000D+00 E=-4.989310D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.286377 12 C py 41 0.217082 5 C pz - 76 0.209686 9 O py 40 -0.199538 5 C py - 105 0.173307 12 C s 78 -0.169146 9 O s + 103 0.286378 12 C py 41 0.217084 5 C pz + 76 0.209686 9 O py 40 -0.199533 5 C py + 105 0.173306 12 C s 78 -0.169148 9 O s 101 0.168681 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863443D-01 + Vector 29 Occ=2.000000D+00 E=-4.863439D-01 MO Center= 4.2D-01, -2.3D-01, -5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203760 4 C px 51 0.164069 6 C s - 97 -0.159457 11 C px 85 -0.158081 10 O py - 126 0.156998 18 H s 102 0.153578 12 C px + 30 0.203762 4 C px 51 0.164072 6 C s + 97 -0.159458 11 C px 85 -0.158083 10 O py + 126 0.157001 18 H s 102 0.153570 12 C px - Vector 30 Occ=2.000000D+00 E=-4.731595D-01 + Vector 30 Occ=2.000000D+00 E=-4.731598D-01 MO Center= 4.1D-01, 8.5D-01, 3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.300769 9 O s 77 0.263962 9 O pz - 113 -0.231633 13 O pz 74 0.156239 9 O s + 78 0.300752 9 O s 77 0.263948 9 O pz + 113 -0.231632 13 O pz 74 0.156229 9 O s - Vector 31 Occ=2.000000D+00 E=-4.710628D-01 - MO Center= -9.8D-01, -7.6D-01, 5.3D-03, r^2= 6.1D+00 + Vector 31 Occ=2.000000D+00 E=-4.710631D-01 + MO Center= -9.8D-01, -7.6D-01, 5.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.255369 8 O s 84 0.250416 10 O px - 87 0.212101 10 O s 67 -0.193846 8 O py - 66 -0.191838 8 O px 57 0.171659 7 C px - 21 0.161715 3 C px 31 -0.160001 4 C py - 3 -0.154461 1 C px 65 0.154628 8 O s + 69 0.255382 8 O s 84 0.250409 10 O px + 87 0.212096 10 O s 67 -0.193851 8 O py + 66 -0.191857 8 O px 57 0.171628 7 C px + 21 0.161706 3 C px 31 -0.160013 4 C py + 3 -0.154455 1 C px 65 0.154638 8 O s - Vector 32 Occ=2.000000D+00 E=-4.602544D-01 + Vector 32 Occ=2.000000D+00 E=-4.602540D-01 MO Center= -1.9D-01, 9.6D-01, 5.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.216841 5 C px 102 0.193939 12 C px - 75 0.165492 9 O px 69 0.158706 8 O s - 86 -0.156995 10 O pz + 39 0.216850 5 C px 102 0.193952 12 C px + 75 0.165495 9 O px 69 0.158701 8 O s + 86 -0.156989 10 O pz - Vector 33 Occ=2.000000D+00 E=-4.534630D-01 + Vector 33 Occ=2.000000D+00 E=-4.534638D-01 MO Center= -1.2D+00, 9.9D-02, 2.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.276832 11 C pz 86 0.256619 10 O pz - 68 0.254665 8 O pz 90 0.163577 10 O pz - 99 0.156700 11 C pz + 95 0.276844 11 C pz 86 0.256631 10 O pz + 68 0.254659 8 O pz 90 0.163584 10 O pz + 99 0.156703 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501608D-01 + Vector 34 Occ=2.000000D+00 E=-4.501613D-01 MO Center= 5.9D-01, -8.9D-01, -2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230510 1 C py 12 0.228320 2 C px - 122 0.193357 16 H s 13 0.189000 2 C py - 3 0.175283 1 C px 120 -0.170586 15 H s - 49 -0.168190 6 C py + 4 0.230515 1 C py 12 0.228325 2 C px + 122 0.193360 16 H s 13 0.189002 2 C py + 3 0.175285 1 C px 120 -0.170589 15 H s + 49 -0.168189 6 C py - Vector 35 Occ=2.000000D+00 E=-4.182684D-01 + Vector 35 Occ=2.000000D+00 E=-4.182682D-01 MO Center= 5.1D-01, 2.7D+00, 1.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.328150 5 C pz 130 0.252999 20 H s - 131 0.206387 20 H s 40 0.201263 5 C py - 132 -0.166591 21 H s + 41 0.328160 5 C pz 130 0.253000 20 H s + 131 0.206388 20 H s 40 0.201266 5 C py + 132 -0.166587 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089815D-01 + Vector 36 Occ=2.000000D+00 E=-4.089817D-01 MO Center= 4.6D-01, 3.6D-02, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.271626 9 O pz 113 0.195548 13 O pz - 104 -0.194146 12 C pz 22 0.183610 3 C py + 77 0.271626 9 O pz 113 0.195544 13 O pz + 104 -0.194151 12 C pz 22 0.183616 3 C py 81 0.152124 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.039356D-01 + Vector 37 Occ=2.000000D+00 E=-4.039350D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281683 8 O px 84 0.279874 10 O px - 53 -0.178928 6 C py 85 0.178096 10 O py - 87 0.178782 10 O s 97 0.174936 11 C px - 70 0.170038 8 O px 93 -0.157919 11 C px - 51 -0.154703 6 C s 88 0.151542 10 O px + 66 0.281684 8 O px 84 0.279875 10 O px + 53 -0.178935 6 C py 85 0.178106 10 O py + 87 0.178782 10 O s 97 0.174939 11 C px + 70 0.170039 8 O px 93 -0.157919 11 C px + 51 -0.154700 6 C s 88 0.151541 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933597D-01 + Vector 38 Occ=2.000000D+00 E=-3.933596D-01 MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252417 13 O px 39 -0.234865 5 C px - 21 -0.218841 3 C px 30 0.202806 4 C px - 3 0.184429 1 C px 115 0.154459 13 O px - 75 0.150794 9 O px 128 0.151032 19 H s + 111 0.252415 13 O px 39 -0.234879 5 C px + 21 -0.218838 3 C px 30 0.202798 4 C px + 3 0.184430 1 C px 115 0.154458 13 O px + 75 0.150794 9 O px 128 0.151035 19 H s - Vector 39 Occ=2.000000D+00 E=-3.834746D-01 + Vector 39 Occ=2.000000D+00 E=-3.834745D-01 MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.216894 4 C py 4 0.199294 1 C py - 22 -0.194121 3 C py 13 -0.167569 2 C py - 23 0.164609 3 C pz 124 0.162934 17 H s - 14 0.161547 2 C pz 125 0.150936 17 H s + 31 0.216896 4 C py 4 0.199287 1 C py + 22 -0.194115 3 C py 13 -0.167567 2 C py + 23 0.164616 3 C pz 124 0.162930 17 H s + 14 0.161553 2 C pz 125 0.150933 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691842D-01 + Vector 40 Occ=2.000000D+00 E=-3.691845D-01 MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290788 9 O px 102 0.196757 12 C px - 79 0.184124 9 O px 57 -0.180373 7 C px - 30 -0.170387 4 C px 3 -0.164853 1 C px - 21 0.159444 3 C px 39 -0.152978 5 C px + 75 0.290793 9 O px 102 0.196758 12 C px + 79 0.184128 9 O px 57 -0.180375 7 C px + 30 -0.170388 4 C px 3 -0.164856 1 C px + 21 0.159451 3 C px 39 -0.152980 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638580D-01 + Vector 41 Occ=2.000000D+00 E=-3.638583D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272235 13 O pz 117 0.187460 13 O pz - 5 -0.185473 1 C pz 32 -0.185090 4 C pz - 112 -0.170335 13 O py 49 -0.158474 6 C py + 113 0.272238 13 O pz 117 0.187462 13 O pz + 5 -0.185474 1 C pz 32 -0.185089 4 C pz + 112 -0.170338 13 O py 49 -0.158470 6 C py - Vector 42 Occ=2.000000D+00 E=-3.251723D-01 + Vector 42 Occ=2.000000D+00 E=-3.251717D-01 MO Center= -1.7D+00, 1.7D-01, -5.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.421902 10 O pz 68 -0.368774 8 O pz - 90 0.331578 10 O pz 72 -0.260202 8 O pz - 111 0.203227 13 O px + 86 0.421929 10 O pz 68 -0.368791 8 O pz + 90 0.331598 10 O pz 72 -0.260213 8 O pz + 111 0.203183 13 O px - Vector 43 Occ=2.000000D+00 E=-3.141562D-01 + Vector 43 Occ=2.000000D+00 E=-3.141548D-01 MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.427795 13 O px 75 -0.343038 9 O px - 115 0.316758 13 O px 79 -0.242408 9 O px - 86 -0.206361 10 O pz 90 -0.151515 10 O pz + 111 0.427832 13 O px 75 -0.343044 9 O px + 115 0.316786 13 O px 79 -0.242416 9 O px + 86 -0.206319 10 O pz 90 -0.151482 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885052D-01 + Vector 44 Occ=2.000000D+00 E=-2.885047D-01 MO Center= -1.8D+00, -1.7D-01, 3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.436816 8 O py 71 0.288088 8 O py - 66 -0.278275 8 O px 76 -0.268745 9 O py - 51 0.253171 6 C s 85 0.204041 10 O py - 98 0.200188 11 C py 89 0.196051 10 O py - 80 -0.173407 9 O py 87 -0.173921 10 O s + 67 0.436789 8 O py 71 0.288070 8 O py + 66 -0.278261 8 O px 76 -0.268803 9 O py + 51 0.253158 6 C s 85 0.204030 10 O py + 98 0.200181 11 C py 89 0.196041 10 O py + 80 -0.173445 9 O py 87 -0.173912 10 O s - Vector 45 Occ=2.000000D+00 E=-2.846934D-01 + Vector 45 Occ=2.000000D+00 E=-2.846935D-01 MO Center= -1.6D-01, 9.6D-01, 7.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.482808 9 O py 80 0.313814 9 O py - 67 0.235945 8 O py 42 -0.201551 5 C s - 114 0.182413 13 O s 71 0.159956 8 O py - 107 0.153120 12 C py + 76 0.482782 9 O py 80 0.313796 9 O py + 67 0.236000 8 O py 42 -0.201542 5 C s + 114 0.182406 13 O s 71 0.159990 8 O py + 107 0.153109 12 C py - Vector 46 Occ=2.000000D+00 E=-2.732153D-01 + Vector 46 Occ=2.000000D+00 E=-2.732161D-01 MO Center= 3.8D-01, -1.4D+00, -1.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317020 6 C pz 32 -0.288157 4 C pz - 14 -0.234868 2 C pz 54 0.230175 6 C pz - 5 0.227768 1 C pz 68 -0.220282 8 O pz - 36 -0.204727 4 C pz 18 -0.163694 2 C pz - 72 -0.161039 8 O pz + 50 0.317024 6 C pz 32 -0.288163 4 C pz + 14 -0.234875 2 C pz 54 0.230181 6 C pz + 5 0.227772 1 C pz 68 -0.220288 8 O pz + 36 -0.204731 4 C pz 18 -0.163699 2 C pz + 72 -0.161044 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.605440D-01 + Vector 47 Occ=2.000000D+00 E=-2.605449D-01 MO Center= 7.5D-01, -9.3D-01, -3.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293076 3 C pz 59 -0.288164 7 C pz - 113 0.245710 13 O pz 14 -0.222012 2 C pz - 27 0.212401 3 C pz 117 0.200228 13 O pz - 5 0.195778 1 C pz 63 -0.173915 7 C pz + 23 0.293075 3 C pz 59 -0.288163 7 C pz + 113 0.245710 13 O pz 14 -0.222013 2 C pz + 27 0.212400 3 C pz 117 0.200229 13 O pz + 5 0.195780 1 C pz 63 -0.173915 7 C pz 18 -0.169263 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.437332D-02 + Vector 48 Occ=0.000000D+00 E=-6.437330D-02 MO Center= -4.0D-01, -1.0D+00, -7.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.326806 11 C pz 36 0.317934 4 C pz - 54 0.276692 6 C pz 32 0.274576 4 C pz - 68 -0.271539 8 O pz 72 -0.261012 8 O pz - 9 -0.251295 1 C pz 99 0.245825 11 C pz - 59 -0.232390 7 C pz 63 -0.230758 7 C pz + 95 0.326812 11 C pz 36 0.317936 4 C pz + 54 0.276699 6 C pz 32 0.274579 4 C pz + 68 -0.271544 8 O pz 72 -0.261017 8 O pz + 9 -0.251296 1 C pz 99 0.245826 11 C pz + 59 -0.232388 7 C pz 63 -0.230754 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.010602D-02 + Vector 49 Occ=0.000000D+00 E=-2.010559D-02 MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378967 2 C pz 9 0.368292 1 C pz - 27 -0.332231 3 C pz 63 -0.298508 7 C pz - 102 0.293645 12 C px 14 0.286098 2 C pz - 5 0.279613 1 C pz 59 -0.280599 7 C pz - 106 0.259004 12 C px 23 -0.249604 3 C pz + 18 0.378968 2 C pz 9 0.368294 1 C pz + 27 -0.332242 3 C pz 63 -0.298521 7 C pz + 102 0.293629 12 C px 14 0.286100 2 C pz + 5 0.279614 1 C pz 59 -0.280611 7 C pz + 106 0.258991 12 C px 23 -0.249612 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.964544D-03 + Vector 50 Occ=0.000000D+00 E=-4.966174D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.474447 12 C px 106 0.400478 12 C px - 79 -0.336321 9 O px 129 0.334948 19 H s - 75 -0.331657 9 O px 133 -0.255007 21 H s - 27 0.238177 3 C pz 63 0.236406 7 C pz - 15 0.215798 2 C s 9 -0.211411 1 C pz + 102 0.474466 12 C px 106 0.400492 12 C px + 79 -0.336334 9 O px 129 0.334950 19 H s + 75 -0.331671 9 O px 133 -0.255011 21 H s + 27 0.238161 3 C pz 63 0.236391 7 C pz + 15 0.215799 2 C s 9 -0.211401 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.921457D-02 + Vector 51 Occ=0.000000D+00 E= 3.921480D-02 MO Center= -2.7D-01, -1.2D+00, -1.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.448419 4 C pz 95 -0.436949 11 C pz - 99 -0.421764 11 C pz 27 -0.327392 3 C pz - 54 0.326184 6 C pz 18 -0.310351 2 C pz - 32 0.288918 4 C pz 72 0.271043 8 O pz - 50 0.259525 6 C pz 68 0.249636 8 O pz + 36 0.448426 4 C pz 95 -0.436960 11 C pz + 99 -0.421775 11 C pz 27 -0.327398 3 C pz + 54 0.326173 6 C pz 18 -0.310354 2 C pz + 32 0.288922 4 C pz 72 0.271047 8 O pz + 50 0.259523 6 C pz 68 0.249640 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.908348D-02 + Vector 52 Occ=0.000000D+00 E= 5.908342D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.323151 14 H s 87 -0.823449 10 O s - 96 0.507339 11 C s 52 0.443776 6 C px - 88 0.437974 10 O px 42 -0.381814 5 C s - 129 0.376861 19 H s 60 -0.371997 7 C s - 84 0.273195 10 O px 51 -0.270745 6 C s + 119 1.323157 14 H s 87 -0.823452 10 O s + 96 0.507344 11 C s 52 0.443782 6 C px + 88 0.437975 10 O px 42 -0.381801 5 C s + 129 0.376855 19 H s 60 -0.372012 7 C s + 84 0.273195 10 O px 51 -0.270752 6 C s - Vector 53 Occ=0.000000D+00 E= 8.470771D-02 + Vector 53 Occ=0.000000D+00 E= 8.470732D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.966253 18 H s 123 0.824187 16 H s - 33 -0.804623 4 C s 125 0.736979 17 H s - 24 -0.665552 3 C s 42 0.560199 5 C s - 121 0.499041 15 H s 15 -0.474385 2 C s - 114 0.461039 13 O s 6 -0.438258 1 C s + 127 0.966245 18 H s 123 0.824189 16 H s + 33 -0.804615 4 C s 125 0.736972 17 H s + 24 -0.665548 3 C s 42 0.560198 5 C s + 121 0.499036 15 H s 15 -0.474388 2 C s + 114 0.461042 13 O s 6 -0.438258 1 C s - Vector 54 Occ=0.000000D+00 E= 1.113954D-01 + Vector 54 Occ=0.000000D+00 E= 1.113950D-01 MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.114275 5 C s 133 -1.073401 21 H s - 131 -0.995058 20 H s 129 -0.855725 19 H s - 105 -0.635007 12 C s 114 0.458103 13 O s - 125 -0.419985 17 H s 123 -0.393007 16 H s - 119 0.367241 14 H s 127 -0.333837 18 H s + 42 2.114263 5 C s 133 -1.073401 21 H s + 131 -0.995046 20 H s 129 -0.855711 19 H s + 105 -0.635034 12 C s 114 0.458111 13 O s + 125 -0.419989 17 H s 123 -0.393020 16 H s + 119 0.367236 14 H s 127 -0.333841 18 H s - Vector 55 Occ=0.000000D+00 E= 1.284016D-01 + Vector 55 Occ=0.000000D+00 E= 1.284011D-01 MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.025624 17 H s 133 -0.874602 21 H s - 24 -0.713613 3 C s 45 -0.712476 5 C pz - 129 -0.693838 19 H s 114 -0.577755 13 O s - 131 0.535731 20 H s 42 0.516483 5 C s - 26 0.492652 3 C py 127 0.454834 18 H s + 125 1.025630 17 H s 133 -0.874591 21 H s + 24 -0.713624 3 C s 45 -0.712468 5 C pz + 129 -0.693848 19 H s 114 -0.577752 13 O s + 131 0.535695 20 H s 42 0.516506 5 C s + 26 0.492656 3 C py 127 0.454836 18 H s - Vector 56 Occ=0.000000D+00 E= 1.409550D-01 + Vector 56 Occ=0.000000D+00 E= 1.409547D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.259718 16 H s 24 0.998295 3 C s - 121 -0.949361 15 H s 15 -0.926807 2 C s - 125 -0.831542 17 H s 33 -0.653744 4 C s - 127 0.636259 18 H s 7 -0.590830 1 C px - 6 0.585577 1 C s 16 -0.475132 2 C px + 123 1.259719 16 H s 24 0.998308 3 C s + 121 -0.949367 15 H s 15 -0.926809 2 C s + 125 -0.831554 17 H s 33 -0.653754 4 C s + 127 0.636268 18 H s 7 -0.590829 1 C px + 6 0.585600 1 C s 16 -0.475137 2 C px - Vector 57 Occ=0.000000D+00 E= 1.509945D-01 + Vector 57 Occ=0.000000D+00 E= 1.509946D-01 MO Center= 4.5D-01, -8.5D-01, -2.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.724722 12 C s 131 -0.565593 20 H s - 33 0.526771 4 C s 54 0.518085 6 C pz - 127 -0.520339 18 H s 9 -0.476995 1 C pz - 44 0.452482 5 C py 121 0.428009 15 H s - 27 0.421475 3 C pz 6 -0.416359 1 C s + 105 0.724766 12 C s 131 -0.565665 20 H s + 33 0.526733 4 C s 54 0.518088 6 C pz + 127 -0.520331 18 H s 9 -0.476989 1 C pz + 44 0.452522 5 C py 121 0.427929 15 H s + 27 0.421471 3 C pz 6 -0.416292 1 C s - Vector 58 Occ=0.000000D+00 E= 1.582453D-01 + Vector 58 Occ=0.000000D+00 E= 1.582457D-01 MO Center= 6.7D-01, 1.6D+00, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.302645 20 H s 133 -0.965213 21 H s - 6 -0.684519 1 C s 127 -0.639609 18 H s - 45 -0.634672 5 C pz 121 0.634485 15 H s - 96 0.626150 11 C s 44 -0.611770 5 C py - 43 0.585928 5 C px 15 -0.571024 2 C s + 131 1.302659 20 H s 133 -0.965195 21 H s + 6 -0.684535 1 C s 127 -0.639634 18 H s + 45 -0.634706 5 C pz 121 0.634482 15 H s + 96 0.626147 11 C s 44 -0.611783 5 C py + 43 0.585872 5 C px 15 -0.571017 2 C s - Vector 59 Occ=0.000000D+00 E= 1.673956D-01 + Vector 59 Occ=0.000000D+00 E= 1.673949D-01 MO Center= 1.8D+00, -2.1D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.458234 18 H s 123 -1.155368 16 H s - 129 0.999421 19 H s 16 0.963108 2 C px - 34 -0.951016 4 C px 33 -0.885500 4 C s - 6 0.854303 1 C s 43 0.777720 5 C px - 125 -0.692414 17 H s 133 -0.661365 21 H s + 127 1.458243 18 H s 123 -1.155369 16 H s + 129 0.999390 19 H s 16 0.963125 2 C px + 34 -0.951025 4 C px 33 -0.885528 4 C s + 6 0.854305 1 C s 43 0.777698 5 C px + 125 -0.692433 17 H s 133 -0.661334 21 H s - Vector 60 Occ=0.000000D+00 E= 1.728427D-01 + Vector 60 Occ=0.000000D+00 E= 1.728428D-01 MO Center= 6.6D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.163784 19 H s 133 -0.937282 21 H s - 43 0.918424 5 C px 123 0.839721 16 H s - 131 -0.727921 20 H s 16 -0.651120 2 C px - 105 0.631978 12 C s 127 -0.616815 18 H s - 44 0.601197 5 C py 125 0.587255 17 H s + 129 1.163813 19 H s 133 -0.937325 21 H s + 43 0.918475 5 C px 123 0.839676 16 H s + 131 -0.727909 20 H s 16 -0.651069 2 C px + 105 0.631959 12 C s 127 -0.616754 18 H s + 44 0.601180 5 C py 125 0.587211 17 H s - Vector 61 Occ=0.000000D+00 E= 1.836472D-01 + Vector 61 Occ=0.000000D+00 E= 1.836474D-01 MO Center= 5.2D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.432147 15 H s 125 -1.135488 17 H s - 15 -1.053962 2 C s 60 0.984032 7 C s - 105 0.981343 12 C s 24 0.911469 3 C s - 8 0.781606 1 C py 26 -0.780601 3 C py - 7 0.699186 1 C px 35 0.674336 4 C py + 121 1.432208 15 H s 125 -1.135504 17 H s + 15 -1.053927 2 C s 60 0.984037 7 C s + 105 0.981313 12 C s 24 0.911443 3 C s + 8 0.781620 1 C py 26 -0.780622 3 C py + 7 0.699222 1 C px 35 0.674323 4 C py - Vector 62 Occ=0.000000D+00 E= 2.147122D-01 + Vector 62 Occ=0.000000D+00 E= 2.147140D-01 MO Center= -9.4D-01, -1.1D-02, -2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.992967 11 C s 6 1.215545 1 C s - 105 1.103005 12 C s 52 0.875815 6 C px - 33 -0.782352 4 C s 121 -0.781149 15 H s - 51 -0.594185 6 C s 89 0.575556 10 O py - 87 -0.543058 10 O s 25 0.502860 3 C px + 96 1.992933 11 C s 6 1.215532 1 C s + 105 1.103116 12 C s 52 0.875804 6 C px + 33 -0.782352 4 C s 121 -0.781127 15 H s + 51 -0.594172 6 C s 89 0.575537 10 O py + 87 -0.543043 10 O s 25 0.502870 3 C px - Vector 63 Occ=0.000000D+00 E= 2.279439D-01 + Vector 63 Occ=0.000000D+00 E= 2.279440D-01 MO Center= 5.4D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.969382 12 C s 42 -1.291832 5 C s - 96 -1.012533 11 C s 44 0.998024 5 C py - 24 -0.844041 3 C s 45 -0.712296 5 C pz - 107 0.698660 12 C py 60 -0.634781 7 C s - 51 0.591540 6 C s 15 0.546627 2 C s + 105 1.969304 12 C s 42 -1.291818 5 C s + 96 -1.012659 11 C s 44 0.997996 5 C py + 24 -0.844028 3 C s 45 -0.712293 5 C pz + 107 0.698664 12 C py 60 -0.634679 7 C s + 51 0.591515 6 C s 15 0.546618 2 C s - Vector 64 Occ=0.000000D+00 E= 2.408120D-01 + Vector 64 Occ=0.000000D+00 E= 2.408124D-01 MO Center= 1.3D-01, -7.1D-01, -7.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.148996 7 C s 33 -1.041255 4 C s - 16 0.986509 2 C px 51 -0.988903 6 C s - 26 0.941541 3 C py 125 0.831893 17 H s - 62 -0.730710 7 C py 17 -0.680187 2 C py - 98 -0.655349 11 C py 69 -0.595700 8 O s + 60 2.149032 7 C s 33 -1.041279 4 C s + 16 0.986513 2 C px 51 -0.988898 6 C s + 26 0.941557 3 C py 125 0.831896 17 H s + 62 -0.730692 7 C py 17 -0.680208 2 C py + 98 -0.655365 11 C py 69 -0.595720 8 O s - Vector 65 Occ=0.000000D+00 E= 2.690004D-01 + Vector 65 Occ=0.000000D+00 E= 2.689990D-01 MO Center= 4.1D-01, 1.2D+00, 8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.560654 12 C py 42 -1.439321 5 C s - 44 1.014333 5 C py 6 0.740124 1 C s - 53 0.738939 6 C py 78 0.719927 9 O s - 8 0.676680 1 C py 24 0.664926 3 C s - 45 -0.622191 5 C pz 108 -0.606590 12 C pz + 107 -1.560656 12 C py 42 1.439321 5 C s + 44 -1.014337 5 C py 6 -0.740058 1 C s + 53 -0.738910 6 C py 78 -0.719937 9 O s + 8 -0.676644 1 C py 24 -0.664895 3 C s + 45 0.622199 5 C pz 108 0.606603 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.806368D-01 + Vector 66 Occ=0.000000D+00 E= 2.806367D-01 MO Center= 1.4D-02, -1.2D+00, 4.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.985619 4 C s 6 -1.479010 1 C s - 25 -1.410501 3 C px 96 1.121259 11 C s - 17 1.006940 2 C py 34 -0.982154 4 C px - 69 -0.893400 8 O s 97 -0.867932 11 C px - 51 0.790922 6 C s 7 -0.618543 1 C px + 33 1.985659 4 C s 6 -1.479026 1 C s + 25 -1.410508 3 C px 96 1.121343 11 C s + 17 1.006981 2 C py 34 -0.982185 4 C px + 69 -0.893422 8 O s 97 -0.867931 11 C px + 51 0.790952 6 C s 7 -0.618570 1 C px - Vector 67 Occ=0.000000D+00 E= 3.121734D-01 + Vector 67 Occ=0.000000D+00 E= 3.121731D-01 MO Center= 5.8D-01, -3.2D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.286406 3 C s 108 1.537779 12 C pz - 78 -1.343682 9 O s 7 -1.250050 1 C px - 53 1.134035 6 C py 8 1.102150 1 C py - 26 1.005633 3 C py 34 0.919038 4 C px - 35 0.863689 4 C py 60 -0.844429 7 C s + 24 2.286652 3 C s 108 1.537669 12 C pz + 78 -1.343572 9 O s 7 -1.250218 1 C px + 53 1.133832 6 C py 8 1.101926 1 C py + 26 1.005750 3 C py 34 0.919056 4 C px + 35 0.864056 4 C py 60 -0.844283 7 C s - Vector 68 Occ=0.000000D+00 E= 3.157644D-01 + Vector 68 Occ=0.000000D+00 E= 3.157657D-01 MO Center= 7.6D-01, -1.2D+00, -2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.502145 2 C s 35 -1.555708 4 C py - 6 1.207846 1 C s 24 -1.185546 3 C s - 97 -1.110239 11 C px 16 -0.991287 2 C px - 61 -0.981806 7 C px 52 -0.936428 6 C px - 51 -0.898443 6 C s 69 -0.869397 8 O s + 15 2.501974 2 C s 35 -1.555524 4 C py + 6 1.207838 1 C s 24 -1.185003 3 C s + 97 -1.110420 11 C px 16 -0.991317 2 C px + 61 -0.981779 7 C px 52 -0.936492 6 C px + 51 -0.898521 6 C s 69 -0.869476 8 O s - Vector 69 Occ=0.000000D+00 E= 3.374374D-01 + Vector 69 Occ=0.000000D+00 E= 3.374369D-01 MO Center= 3.9D-01, 2.5D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.210632 7 C s 108 1.874370 12 C pz - 51 1.602155 6 C s 8 -1.530025 1 C py - 53 -1.481638 6 C py 78 -1.270610 9 O s - 6 -1.097579 1 C s 24 -1.002731 3 C s - 17 -0.939222 2 C py 116 0.893584 13 O py + 60 2.210649 7 C s 108 1.874372 12 C pz + 51 1.602031 6 C s 8 -1.530054 1 C py + 53 -1.481753 6 C py 78 -1.270603 9 O s + 6 -1.097623 1 C s 24 -1.002821 3 C s + 17 -0.939131 2 C py 116 0.893590 13 O py - Vector 70 Occ=0.000000D+00 E= 3.596158D-01 + Vector 70 Occ=0.000000D+00 E= 3.596169D-01 MO Center= -3.5D-01, -6.8D-01, -7.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.904289 6 C s 97 -2.021047 11 C px - 33 -1.671664 4 C s 52 -1.476677 6 C px - 17 -1.438509 2 C py 96 -1.411043 11 C s - 61 1.127911 7 C px 53 0.895857 6 C py - 35 -0.676061 4 C py 69 -0.623650 8 O s + 51 2.904420 6 C s 97 -2.020979 11 C px + 33 -1.671646 4 C s 52 -1.476655 6 C px + 17 -1.438505 2 C py 96 -1.411055 11 C s + 61 1.127956 7 C px 53 0.895752 6 C py + 35 -0.676012 4 C py 69 -0.623562 8 O s - Vector 71 Occ=0.000000D+00 E= 3.944648D-01 + Vector 71 Occ=0.000000D+00 E= 3.944635D-01 MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.268540 1 C s 60 -2.180218 7 C s - 25 1.977850 3 C px 51 1.961144 6 C s - 98 -1.348634 11 C py 35 1.298220 4 C py - 69 -1.288690 8 O s 52 1.278449 6 C px - 61 1.178459 7 C px 15 -1.082778 2 C s + 6 2.268561 1 C s 60 -2.180225 7 C s + 25 1.977878 3 C px 51 1.961171 6 C s + 98 -1.348677 11 C py 35 1.298187 4 C py + 69 -1.288685 8 O s 52 1.278416 6 C px + 61 1.178454 7 C px 15 -1.082732 2 C s - Vector 72 Occ=0.000000D+00 E= 4.921163D-01 + Vector 72 Occ=0.000000D+00 E= 4.921152D-01 MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.452629 1 C s 53 2.336565 6 C py - 15 -2.295474 2 C s 24 -2.026396 3 C s - 33 2.008609 4 C s 8 1.753944 1 C py - 16 1.701354 2 C px 34 -1.684057 4 C px - 62 -1.669664 7 C py 26 -1.502256 3 C py + 6 2.452719 1 C s 53 2.336634 6 C py + 15 -2.295506 2 C s 24 -2.026412 3 C s + 33 2.008617 4 C s 8 1.753994 1 C py + 16 1.701367 2 C px 34 -1.684076 4 C px + 62 -1.669654 7 C py 26 -1.502280 3 C py - Vector 73 Occ=0.000000D+00 E= 4.988733D-01 + Vector 73 Occ=0.000000D+00 E= 4.988726D-01 MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.150194 6 C py 6 1.997402 1 C s - 15 -1.833868 2 C s 8 1.676411 1 C py - 24 -1.660437 3 C s 61 1.664699 7 C px - 34 -1.629954 4 C px 33 1.547979 4 C s - 16 1.479621 2 C px 26 -1.306214 3 C py + 53 2.150163 6 C py 6 1.997288 1 C s + 15 -1.833723 2 C s 8 1.676376 1 C py + 24 -1.660289 3 C s 61 1.664746 7 C px + 34 -1.629851 4 C px 33 1.547816 4 C s + 16 1.479531 2 C px 26 -1.306115 3 C py - Vector 74 Occ=0.000000D+00 E= 5.117913D-01 + Vector 74 Occ=0.000000D+00 E= 5.117903D-01 MO Center= 2.3D-01, 2.4D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.497146 6 C px 6 -1.318227 1 C s - 33 -1.296419 4 C s 15 1.199547 2 C s - 60 -1.185187 7 C s 7 -1.162489 1 C px - 24 1.160604 3 C s 35 -1.106100 4 C py - 62 1.061977 7 C py 61 0.885061 7 C px + 52 1.497065 6 C px 6 -1.318352 1 C s + 33 -1.296463 4 C s 15 1.199635 2 C s + 60 -1.185187 7 C s 7 -1.162452 1 C px + 24 1.160676 3 C s 35 -1.106016 4 C py + 62 1.061963 7 C py 61 0.884894 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -32532,13 +32541,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02629832 y = -0.01503603 z = 0.08636229 + x = -0.02629483 y = -0.01504000 z = 0.08635152 moments of inertia (a.u.) ------------------ - 2475.402869344006 84.077232790069 65.636635062090 - 84.077232790069 1589.328063333276 -42.182294230819 - 65.636635062090 -42.182294230819 3661.616191228049 + 2475.409726874377 84.045416782312 65.609222511176 + 84.045416782312 1589.341240403616 -42.189752396161 + 65.609222511176 -42.189752396161 3661.640747196388 Multipole analysis of the density --------------------------------- @@ -32547,22 +32556,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.674900 -0.350819 -0.350819 1.376539 - 1 0 1 0 0.240122 -0.490492 -0.490492 1.221106 - 1 0 0 1 -0.798034 -3.554112 -3.554112 6.310189 + 1 1 0 0 0.674877 -0.350980 -0.350980 1.376837 + 1 0 1 0 0.240127 -0.490321 -0.490321 1.220770 + 1 0 0 1 -0.797990 -3.553640 -3.553640 6.309291 - 2 2 0 0 -51.884925 -399.533745 -399.533745 747.182565 - 2 1 1 0 -6.443609 24.965014 24.965014 -56.373637 - 2 1 0 1 0.543076 18.852563 18.852563 -37.162051 - 2 0 2 0 -44.675708 -659.363228 -659.363228 1274.050747 - 2 0 1 1 -2.804242 -5.957731 -5.957731 9.111220 - 2 0 0 2 -60.407320 -83.299036 -83.299036 106.190753 + 2 2 0 0 -51.884981 -399.537739 -399.537739 747.190498 + 2 1 1 0 -6.443904 24.956678 24.956678 -56.357260 + 2 1 0 1 0.542515 18.845314 18.845314 -37.148114 + 2 0 2 0 -44.675956 -659.365616 -659.365616 1274.055277 + 2 0 1 1 -2.804454 -5.959572 -5.959572 9.114689 + 2 0 0 2 -60.407233 -83.298294 -83.298294 106.189355 Parallel integral file used 507 records with 0 large values Line search: - step= 1.00 grad=-3.1D-06 hess= 1.2D-06 energy= -648.495693 mode=accept + step= 1.00 grad=-3.2D-06 hess= 1.2D-06 energy= -648.495693 mode=accept new step= 1.00 predicted energy= -648.495693 -------- @@ -32577,27 +32586,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32728295 -2.30955937 0.20394407 - 2 C 6.0000 1.99152875 -0.87634302 -0.36791862 - 3 C 6.0000 0.89722544 -2.97047506 0.15928728 - 4 C 6.0000 2.06274258 -2.25045973 -0.13340782 - 5 C 6.0000 0.44412101 3.47792798 -0.27606524 - 6 C 6.0000 -0.42558185 -0.92397940 -0.03897026 - 7 C 6.0000 0.76160596 -0.21771053 -0.31829076 - 8 O 8.0000 -2.80122870 -1.00763912 0.32393188 - 9 O 8.0000 0.40047101 1.84488342 1.54325771 - 10 O 8.0000 -1.89783541 0.97464099 -0.32518363 - 11 C 6.0000 -1.79091683 -0.35856314 0.01631902 - 12 C 6.0000 0.52384650 2.12388492 0.35688864 - 13 O 8.0000 0.78521910 1.15644893 -0.63012133 - 14 H 1.0000 -2.83921520 1.24257074 -0.24653929 - 15 H 1.0000 -1.24335168 -2.84404549 0.42571963 - 16 H 1.0000 2.87711545 -0.29517856 -0.59416556 - 17 H 1.0000 0.94460426 -4.03711590 0.34757102 - 18 H 1.0000 3.02282399 -2.75388981 -0.17258212 - 19 H 1.0000 -0.44784235 3.52128294 -0.90951743 - 20 H 1.0000 0.38454848 4.24231087 0.49885301 - 21 H 1.0000 1.31301053 3.65523722 -0.91592598 + 1 C 6.0000 -0.32729050 -2.30956384 0.20392690 + 2 C 6.0000 1.99151544 -0.87632979 -0.36790818 + 3 C 6.0000 0.89722365 -2.97047081 0.15929541 + 4 C 6.0000 2.06273969 -2.25044729 -0.13338446 + 5 C 6.0000 0.44413587 3.47793342 -0.27606927 + 6 C 6.0000 -0.42559656 -0.92399002 -0.03898929 + 7 C 6.0000 0.76158495 -0.21771145 -0.31829894 + 8 O 8.0000 -2.80124883 -1.00768466 0.32383984 + 9 O 8.0000 0.40058682 1.84490103 1.54326998 + 10 O 8.0000 -1.89785859 0.97463763 -0.32513267 + 11 C 6.0000 -1.79093296 -0.35858052 0.01628972 + 12 C 6.0000 0.52389073 2.12389217 0.35689125 + 13 O 8.0000 0.78518216 1.15644820 -0.63013669 + 14 H 1.0000 -2.83924271 1.24254974 -0.24649821 + 15 H 1.0000 -1.24335350 -2.84406147 0.42569407 + 16 H 1.0000 2.87710263 -0.29516128 -0.59414785 + 17 H 1.0000 0.94460651 -4.03711040 0.34758619 + 18 H 1.0000 3.02282858 -2.75386729 -0.17253853 + 19 H 1.0000 -0.44786439 3.52128857 -0.90946984 + 20 H 1.0000 0.38461040 4.24232136 0.49884734 + 21 H 1.0000 1.31298870 3.65523557 -0.91598254 Atomic Mass ----------- @@ -32607,13 +32616,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.6461444244 + Effective nuclear repulsion energy (a.u.) 778.6447822602 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3765390142 1.2211061855 6.3101886750 + 1.3768365057 1.2207698054 6.3092907977 NWChem DFT Module @@ -32626,7 +32635,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495693188954 + Total DFT energy = -648.495693190951 @@ -32647,39 +32656,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.618475 -4.364434 0.385398 0.000127 -0.000192 -0.000115 - 2 C 3.763444 -1.656048 -0.695265 0.000063 -0.000094 0.000133 - 3 C 1.695510 -5.613384 0.301009 -0.000117 -0.000031 0.000124 - 4 C 3.898018 -4.252752 -0.252104 0.000052 0.000159 -0.000129 - 5 C 0.839267 6.572331 -0.521688 -0.000006 -0.000066 -0.000160 - 6 C -0.804233 -1.746068 -0.073643 0.000095 0.000197 -0.000121 - 7 C 1.439227 -0.411413 -0.601482 -0.000125 0.000024 -0.000020 - 8 O -5.293555 -1.904162 0.612142 -0.000089 -0.000023 0.000077 - 9 O 0.756780 3.486324 2.916334 0.000060 -0.000020 0.000061 - 10 O -3.586389 1.841804 -0.614508 0.000013 0.000095 0.000075 - 11 C -3.384342 -0.677586 0.030838 0.000093 -0.000018 -0.000041 - 12 C 0.989926 4.013561 0.674422 -0.000146 0.000100 -0.000019 - 13 O 1.483849 2.185372 -1.190757 0.000074 -0.000089 0.000044 - 14 H -5.365339 2.348118 -0.465892 -0.000021 -0.000047 -0.000060 - 15 H -2.349594 -5.374467 0.804493 -0.000055 0.000011 0.000070 - 16 H 5.436960 -0.557807 -1.122810 -0.000059 -0.000038 -0.000102 - 17 H 1.785043 -7.629043 0.656814 0.000023 -0.000005 -0.000053 - 18 H 5.712309 -5.204097 -0.326133 -0.000014 0.000011 0.000091 - 19 H -0.846299 6.654260 -1.718739 0.000015 0.000028 0.000049 - 20 H 0.726691 8.016805 0.942695 0.000010 -0.000006 0.000030 - 21 H 2.481230 6.907397 -1.730849 0.000008 0.000006 0.000067 + 1 C -0.618489 -4.364443 0.385366 0.000126 -0.000188 -0.000117 + 2 C 3.763418 -1.656023 -0.695246 0.000062 -0.000092 0.000133 + 3 C 1.695507 -5.613376 0.301025 -0.000117 -0.000032 0.000125 + 4 C 3.898013 -4.252729 -0.252060 0.000052 0.000157 -0.000129 + 5 C 0.839295 6.572341 -0.521695 -0.000006 -0.000066 -0.000161 + 6 C -0.804261 -1.746088 -0.073679 0.000096 0.000193 -0.000120 + 7 C 1.439187 -0.411415 -0.601498 -0.000128 0.000022 -0.000020 + 8 O -5.293593 -1.904248 0.611969 -0.000090 -0.000024 0.000077 + 9 O 0.756999 3.486357 2.916357 0.000059 -0.000019 0.000062 + 10 O -3.586433 1.841798 -0.614412 0.000011 0.000093 0.000075 + 11 C -3.384373 -0.677619 0.030783 0.000096 -0.000014 -0.000042 + 12 C 0.990010 4.013574 0.674427 -0.000145 0.000100 -0.000017 + 13 O 1.483779 2.185370 -1.190786 0.000074 -0.000090 0.000042 + 14 H -5.365391 2.348079 -0.465814 -0.000020 -0.000047 -0.000060 + 15 H -2.349597 -5.374497 0.804445 -0.000054 0.000011 0.000070 + 16 H 5.436936 -0.557774 -1.122777 -0.000058 -0.000038 -0.000102 + 17 H 1.785047 -7.629032 0.656843 0.000023 -0.000005 -0.000053 + 18 H 5.712318 -5.204055 -0.326051 -0.000013 0.000010 0.000091 + 19 H -0.846341 6.654271 -1.718649 0.000015 0.000028 0.000048 + 20 H 0.726808 8.016825 0.942685 0.000010 -0.000006 0.000030 + 21 H 2.481189 6.907394 -1.730956 0.000008 0.000006 0.000066 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 17.57 | + | CPU | 0.07 | 15.92 | ---------------------------------------- - | WALL | 0.07 | 17.57 | + | WALL | 0.07 | 16.05 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -648.49569319 -1.9D-06 0.00014 0.00003 0.00695 0.02880 2398.8 +@ 24 -648.49569319 -1.9D-06 0.00014 0.00003 0.00698 0.02887 2376.8 ok ok @@ -32693,97 +32702,97 @@ rate(mb/s): 0.00e+00 0.00e+00 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.39220 -0.00008 2 Stretch 1 6 1.41014 0.00014 - 3 Stretch 1 15 1.08353 0.00006 - 4 Stretch 2 4 1.39580 -0.00010 + 3 Stretch 1 15 1.08353 0.00005 + 4 Stretch 2 4 1.39581 -0.00009 5 Stretch 2 7 1.39605 0.00003 6 Stretch 2 16 1.08315 -0.00005 7 Stretch 3 4 1.40090 0.00006 8 Stretch 3 17 1.08417 -0.00000 9 Stretch 4 18 1.08477 -0.00002 - 10 Stretch 5 12 1.49680 -0.00003 + 10 Stretch 5 12 1.49681 -0.00003 11 Stretch 5 19 1.09487 -0.00004 12 Stretch 5 20 1.09010 0.00002 13 Stretch 5 21 1.09354 -0.00003 14 Stretch 6 7 1.40934 -0.00012 15 Stretch 6 11 1.47881 0.00001 - 16 Stretch 7 13 1.40929 -0.00006 - 17 Stretch 8 11 1.23962 0.00010 + 16 Stretch 7 13 1.40930 -0.00006 + 17 Stretch 8 11 1.23962 0.00011 18 Stretch 9 12 1.22496 0.00006 19 Stretch 10 11 1.38039 0.00004 20 Stretch 10 14 0.98192 0.00000 21 Stretch 12 13 1.40657 0.00006 - 22 Bend 1 3 4 119.63496 -0.00003 - 23 Bend 1 3 17 119.99465 0.00003 - 24 Bend 1 6 7 117.89319 -0.00001 - 25 Bend 1 6 11 115.69645 -0.00001 - 26 Bend 2 4 3 119.90985 0.00002 - 27 Bend 2 4 18 119.73345 -0.00000 - 28 Bend 2 7 6 120.84694 0.00000 - 29 Bend 2 7 13 115.93761 -0.00001 - 30 Bend 3 1 6 121.48293 -0.00002 - 31 Bend 3 1 15 121.06450 0.00003 - 32 Bend 3 4 18 120.35547 -0.00002 - 33 Bend 4 2 7 120.22702 0.00003 - 34 Bend 4 2 16 121.43941 -0.00001 - 35 Bend 4 3 17 120.37015 -0.00000 - 36 Bend 5 12 9 127.60561 0.00001 - 37 Bend 5 12 13 109.59454 0.00001 - 38 Bend 6 1 15 117.45247 -0.00001 - 39 Bend 6 7 13 123.13454 0.00001 - 40 Bend 6 11 8 124.16340 0.00000 - 41 Bend 6 11 10 115.56504 0.00002 - 42 Bend 7 2 16 118.33333 -0.00002 - 43 Bend 7 6 11 126.40812 0.00001 - 44 Bend 7 13 12 120.81523 -0.00000 - 45 Bend 8 11 10 120.26321 -0.00002 - 46 Bend 9 12 13 122.79716 -0.00001 - 47 Bend 11 10 14 108.54067 -0.00003 + 22 Bend 1 3 4 119.63489 -0.00003 + 23 Bend 1 3 17 119.99462 0.00003 + 24 Bend 1 6 7 117.89333 -0.00001 + 25 Bend 1 6 11 115.69657 -0.00001 + 26 Bend 2 4 3 119.90976 0.00002 + 27 Bend 2 4 18 119.73339 0.00000 + 28 Bend 2 7 6 120.84699 0.00000 + 29 Bend 2 7 13 115.93777 -0.00001 + 30 Bend 3 1 6 121.48303 -0.00002 + 31 Bend 3 1 15 121.06405 0.00003 + 32 Bend 3 4 18 120.35562 -0.00002 + 33 Bend 4 2 7 120.22689 0.00003 + 34 Bend 4 2 16 121.43920 -0.00001 + 35 Bend 4 3 17 120.37024 -0.00000 + 36 Bend 5 12 9 127.60559 0.00001 + 37 Bend 5 12 13 109.59424 0.00001 + 38 Bend 6 1 15 117.45282 -0.00001 + 39 Bend 6 7 13 123.13433 0.00001 + 40 Bend 6 11 8 124.16294 0.00000 + 41 Bend 6 11 10 115.56570 0.00002 + 42 Bend 7 2 16 118.33368 -0.00002 + 43 Bend 7 6 11 126.40787 0.00001 + 44 Bend 7 13 12 120.81527 -0.00000 + 45 Bend 8 11 10 120.26301 -0.00002 + 46 Bend 9 12 13 122.79748 -0.00001 + 47 Bend 11 10 14 108.54064 -0.00003 48 Bend 12 5 19 108.89724 0.00003 - 49 Bend 12 5 20 109.67167 -0.00003 - 50 Bend 12 5 21 110.59681 -0.00001 - 51 Bend 19 5 20 109.81561 -0.00000 - 52 Bend 19 5 21 107.59933 0.00002 - 53 Bend 20 5 21 110.22299 -0.00000 - 54 Torsion 1 3 4 2 0.48893 0.00000 - 55 Torsion 1 3 4 18 -179.91512 -0.00001 - 56 Torsion 1 6 7 2 0.76498 -0.00000 - 57 Torsion 1 6 7 13 177.35971 0.00001 - 58 Torsion 1 6 11 8 3.86376 0.00000 - 59 Torsion 1 6 11 10 -175.08388 -0.00001 - 60 Torsion 2 4 3 17 -179.69344 -0.00000 - 61 Torsion 2 7 6 11 -178.66482 -0.00001 - 62 Torsion 2 7 13 12 -111.98138 0.00000 - 63 Torsion 3 1 6 7 -0.58997 0.00001 - 64 Torsion 3 1 6 11 178.90077 0.00002 - 65 Torsion 3 4 2 7 -0.31445 0.00000 - 66 Torsion 3 4 2 16 179.86608 0.00002 - 67 Torsion 4 2 7 6 -0.32533 -0.00001 - 68 Torsion 4 2 7 13 -177.15463 -0.00002 - 69 Torsion 4 3 1 6 -0.02870 -0.00001 - 70 Torsion 4 3 1 15 179.85278 0.00001 - 71 Torsion 5 12 13 7 -172.93710 -0.00002 - 72 Torsion 6 1 3 17 -179.84703 -0.00000 - 73 Torsion 6 7 2 16 179.49968 -0.00002 - 74 Torsion 6 7 13 12 71.26949 -0.00001 - 75 Torsion 6 11 10 14 -179.54056 -0.00003 - 76 Torsion 7 2 4 18 -179.91293 0.00002 - 77 Torsion 7 6 1 15 179.52444 -0.00002 - 78 Torsion 7 6 11 8 -176.69551 0.00002 - 79 Torsion 7 6 11 10 4.35686 0.00001 - 80 Torsion 7 13 12 9 7.61889 0.00001 - 81 Torsion 8 11 10 14 1.46760 -0.00004 - 82 Torsion 9 12 5 19 -112.73483 -0.00000 - 83 Torsion 9 12 5 20 7.45674 -0.00001 - 84 Torsion 9 12 5 21 129.22723 -0.00004 - 85 Torsion 11 6 1 15 -0.98482 -0.00000 - 86 Torsion 11 6 7 13 -2.07009 -0.00000 - 87 Torsion 13 7 2 16 2.67038 -0.00003 - 88 Torsion 13 12 5 19 67.85510 0.00003 - 89 Torsion 13 12 5 20 -171.95332 0.00002 - 90 Torsion 13 12 5 21 -50.18283 -0.00001 - 91 Torsion 15 1 3 17 0.03444 0.00002 - 92 Torsion 16 2 4 18 0.26759 0.00003 - 93 Torsion 17 3 4 18 -0.09749 -0.00002 + 49 Bend 12 5 20 109.67161 -0.00003 + 50 Bend 12 5 21 110.59695 -0.00001 + 51 Bend 19 5 20 109.81553 -0.00000 + 52 Bend 19 5 21 107.59929 0.00002 + 53 Bend 20 5 21 110.22304 -0.00000 + 54 Torsion 1 3 4 2 0.48879 0.00000 + 55 Torsion 1 3 4 18 -179.91521 -0.00001 + 56 Torsion 1 6 7 2 0.76465 -0.00000 + 57 Torsion 1 6 7 13 177.35940 0.00001 + 58 Torsion 1 6 11 8 3.86033 0.00000 + 59 Torsion 1 6 11 10 -175.08770 -0.00001 + 60 Torsion 2 4 3 17 -179.69362 -0.00000 + 61 Torsion 2 7 6 11 -178.66538 -0.00001 + 62 Torsion 2 7 13 12 -111.97618 0.00000 + 63 Torsion 3 1 6 7 -0.58937 0.00001 + 64 Torsion 3 1 6 11 178.90156 0.00002 + 65 Torsion 3 4 2 7 -0.31406 0.00000 + 66 Torsion 3 4 2 16 179.86633 0.00002 + 67 Torsion 4 2 7 6 -0.32548 -0.00001 + 68 Torsion 4 2 7 13 -177.15480 -0.00002 + 69 Torsion 4 3 1 6 -0.02907 -0.00001 + 70 Torsion 4 3 1 15 179.85299 0.00001 + 71 Torsion 5 12 13 7 -172.93751 -0.00002 + 72 Torsion 6 1 3 17 -179.84735 -0.00000 + 73 Torsion 6 7 2 16 179.49966 -0.00002 + 74 Torsion 6 7 13 12 71.27467 -0.00001 + 75 Torsion 6 11 10 14 -179.54048 -0.00003 + 76 Torsion 7 2 4 18 -179.91259 0.00002 + 77 Torsion 7 6 1 15 179.52448 -0.00002 + 78 Torsion 7 6 11 8 -176.69871 0.00002 + 79 Torsion 7 6 11 10 4.35326 0.00001 + 80 Torsion 7 13 12 9 7.61793 0.00001 + 81 Torsion 8 11 10 14 1.46730 -0.00004 + 82 Torsion 9 12 5 19 -112.73507 -0.00000 + 83 Torsion 9 12 5 20 7.45636 -0.00001 + 84 Torsion 9 12 5 21 129.22697 -0.00004 + 85 Torsion 11 6 1 15 -0.98459 -0.00000 + 86 Torsion 11 6 7 13 -2.07062 0.00000 + 87 Torsion 13 7 2 16 2.67035 -0.00003 + 88 Torsion 13 12 5 19 67.85428 0.00003 + 89 Torsion 13 12 5 20 -171.95428 0.00002 + 90 Torsion 13 12 5 21 -50.18368 -0.00001 + 91 Torsion 15 1 3 17 0.03470 0.00002 + 92 Torsion 16 2 4 18 0.26780 0.00003 + 93 Torsion 17 3 4 18 -0.09762 -0.00002 NWChem DFT Module @@ -32864,21 +32873,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 2369.1 - Time prior to 1st pass: 2369.1 + Time after variat. SCF: 2251.5 + Time prior to 1st pass: 2251.5 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.961D+06 #integrals = 2.212D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -32887,20 +32896,20 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956596938 -1.43D+03 1.16D-04 1.26D-04 2387.6 - d= 0,ls=0.0,diis 2 -648.4956936620 -3.40D-05 1.56D-05 1.37D-06 2394.1 - d= 0,ls=0.0,diis 3 -648.4956939991 -3.37D-07 6.51D-06 2.96D-07 2400.6 + d= 0,ls=0.0,diis 1 -648.4956607252 -1.43D+03 1.14D-04 1.23D-04 2270.2 + d= 0,ls=0.0,diis 2 -648.4956936755 -3.30D-05 1.53D-05 1.33D-06 2276.0 + d= 0,ls=0.0,diis 3 -648.4956940038 -3.28D-07 6.34D-06 2.72D-07 2281.7 - Total DFT energy = -648.495693999112 - One electron energy = -2428.563568197009 - Coulomb energy = 1087.571303789074 - Exchange-Corr. energy = -86.121812812835 - Nuclear repulsion energy = 778.618383221657 + Total DFT energy = -648.495694003817 + One electron energy = -2428.565672330515 + Coulomb energy = 1087.572388151001 + Exchange-Corr. energy = -86.121814802493 + Nuclear repulsion energy = 778.619404978190 - Numeric. integr. density = 93.999968661067 + Numeric. integr. density = 93.999968664237 - Total iterative time = 31.5s + Total iterative time = 30.2s @@ -32917,558 +32926,558 @@ aspirin MO Center= -1.5D+00, 4.7D-01, -3.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.323585 10 O s 83 0.301586 10 O s - 92 0.211360 11 C s 65 0.200940 8 O s - 114 0.191606 13 O s 69 0.184960 8 O s - 110 0.158301 13 O s + 87 0.323579 10 O s 83 0.301580 10 O s + 92 0.211354 11 C s 65 0.200934 8 O s + 114 0.191614 13 O s 69 0.184954 8 O s + 110 0.158308 13 O s Vector 15 Occ=2.000000D+00 E=-1.114006D+00 MO Center= -2.7D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324828 13 O s 110 0.288880 13 O s - 74 0.215766 9 O s 78 0.210162 9 O s - 101 0.205826 12 C s 87 -0.171004 10 O s - 83 -0.158396 10 O s + 114 0.324807 13 O s 110 0.288862 13 O s + 74 0.215774 9 O s 78 0.210170 9 O s + 101 0.205825 12 C s 87 -0.171018 10 O s + 83 -0.158410 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040082D+00 + Vector 16 Occ=2.000000D+00 E=-1.040083D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353253 13 O s 74 -0.350557 9 O s - 78 -0.346813 9 O s 110 0.279933 13 O s - 104 -0.217067 12 C pz 73 0.158728 9 O s + 114 -0.353269 13 O s 74 0.350549 9 O s + 78 0.346804 9 O s 110 -0.279946 13 O s + 104 0.217065 12 C pz 73 -0.158724 9 O s - Vector 17 Occ=2.000000D+00 E=-1.030273D+00 + Vector 17 Occ=2.000000D+00 E=-1.030272D+00 MO Center= -2.3D+00, -2.0D-01, 4.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377305 8 O s 65 0.351365 8 O s - 87 -0.352052 10 O s 83 -0.297177 10 O s - 94 -0.181689 11 C py 64 -0.160971 8 O s + 69 0.377307 8 O s 65 0.351367 8 O s + 87 -0.352051 10 O s 83 -0.297175 10 O s + 94 -0.181689 11 C py 64 -0.160972 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821701D-01 + Vector 18 Occ=2.000000D+00 E=-8.821696D-01 MO Center= 6.8D-01, -1.4D+00, -8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201892 6 C s 2 0.179623 1 C s - 56 0.172678 7 C s 11 0.169258 2 C s - 20 0.166765 3 C s 29 0.167524 4 C s + 47 0.201892 6 C s 2 0.179624 1 C s + 56 0.172676 7 C s 11 0.169258 2 C s + 20 0.166767 3 C s 29 0.167525 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920347D-01 + Vector 19 Occ=2.000000D+00 E=-7.920344D-01 MO Center= 5.9D-01, -7.8D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226484 4 C s 47 -0.221490 6 C s - 20 0.167687 3 C s 33 0.161502 4 C s + 29 0.226486 4 C s 47 -0.221496 6 C s + 20 0.167683 3 C s 33 0.161503 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861392D-01 + Vector 20 Occ=2.000000D+00 E=-7.861386D-01 MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195115 1 C s 11 -0.191404 2 C s - 38 0.181043 5 C s 42 0.162520 5 C s + 2 0.195114 1 C s 11 -0.191401 2 C s + 38 0.181047 5 C s 42 0.162524 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513354D-01 + Vector 21 Occ=2.000000D+00 E=-7.513349D-01 MO Center= 6.3D-01, 7.6D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261615 5 C s 42 0.240271 5 C s + 38 0.261614 5 C s 42 0.240270 5 C s 20 -0.185182 3 C s 11 0.154963 2 C s - Vector 22 Occ=2.000000D+00 E=-6.837750D-01 + Vector 22 Occ=2.000000D+00 E=-6.837747D-01 MO Center= -2.0D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.207884 11 C s 29 0.192678 4 C s + 92 0.207885 11 C s 29 0.192678 4 C s 96 0.171228 11 C s 84 0.167790 10 O px - 85 -0.162900 10 O py + 85 -0.162902 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471759D-01 + Vector 23 Occ=2.000000D+00 E=-6.471748D-01 MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258360 13 O py 20 -0.174249 3 C s + 112 0.258358 13 O py 20 -0.174249 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138564D-01 + Vector 24 Occ=2.000000D+00 E=-6.138560D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.219004 7 C px 85 -0.177428 10 O py - 48 -0.174225 6 C px 11 0.152594 2 C s + 57 0.219003 7 C px 85 -0.177431 10 O py + 48 -0.174223 6 C px 11 0.152594 2 C s - Vector 25 Occ=2.000000D+00 E=-5.915129D-01 + Vector 25 Occ=2.000000D+00 E=-5.915122D-01 MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192759 13 O py 85 -0.189833 10 O py - 58 -0.183630 7 C py 94 0.176325 11 C py - 48 0.151930 6 C px + 112 -0.192762 13 O py 85 0.189832 10 O py + 58 0.183633 7 C py 94 -0.176325 11 C py + 48 -0.151932 6 C px - Vector 26 Occ=2.000000D+00 E=-5.320104D-01 + Vector 26 Occ=2.000000D+00 E=-5.320102D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195179 3 C py 94 0.194627 11 C py - 13 -0.184976 2 C py 85 -0.183853 10 O py - 124 -0.161459 17 H s 6 0.151019 1 C s + 22 -0.195181 3 C py 94 -0.194627 11 C py + 13 0.184974 2 C py 85 0.183854 10 O py + 124 0.161460 17 H s 6 -0.151020 1 C s Vector 27 Occ=2.000000D+00 E=-5.100733D-01 MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210809 8 O s 30 0.195164 4 C px - 57 -0.191132 7 C px 111 -0.170876 13 O px - 4 -0.164937 1 C py 12 0.158889 2 C px + 69 0.210811 8 O s 30 0.195165 4 C px + 57 -0.191131 7 C px 111 -0.170875 13 O px + 4 -0.164935 1 C py 12 0.158888 2 C px - Vector 28 Occ=2.000000D+00 E=-4.989014D-01 + Vector 28 Occ=2.000000D+00 E=-4.989016D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.286592 12 C py 41 0.217233 5 C pz - 76 0.209645 9 O py 40 -0.199433 5 C py - 105 0.173310 12 C s 78 -0.168979 9 O s - 101 0.168638 12 C s + 103 0.286585 12 C py 41 0.217233 5 C pz + 76 0.209650 9 O py 40 -0.199426 5 C py + 105 0.173309 12 C s 78 -0.168987 9 O s + 101 0.168640 12 C s - Vector 29 Occ=2.000000D+00 E=-4.863577D-01 + Vector 29 Occ=2.000000D+00 E=-4.863578D-01 MO Center= 4.2D-01, -2.3D-01, -5.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203881 4 C px 51 0.164374 6 C s + 30 0.203881 4 C px 51 0.164377 6 C s 97 -0.159499 11 C px 85 -0.158066 10 O py - 126 0.157111 18 H s 102 0.153258 12 C px + 126 0.157109 18 H s 102 0.153262 12 C px Vector 30 Occ=2.000000D+00 E=-4.731684D-01 MO Center= 4.2D-01, 8.4D-01, 3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.300000 9 O s 77 0.263149 9 O pz - 113 -0.231699 13 O pz 74 0.155776 9 O s + 78 0.300003 9 O s 77 0.263160 9 O pz + 113 -0.231698 13 O pz 74 0.155777 9 O s - Vector 31 Occ=2.000000D+00 E=-4.710784D-01 + Vector 31 Occ=2.000000D+00 E=-4.710781D-01 MO Center= -9.8D-01, -7.6D-01, 6.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.255576 8 O s 84 0.249723 10 O px - 87 0.211531 10 O s 66 -0.192904 8 O px - 67 -0.193807 8 O py 57 0.170287 7 C px - 21 0.161434 3 C px 31 -0.160919 4 C py - 3 -0.154362 1 C px 65 0.154918 8 O s + 69 0.255568 8 O s 84 0.249720 10 O px + 87 0.211528 10 O s 66 -0.192901 8 O px + 67 -0.193799 8 O py 57 0.170290 7 C px + 21 0.161439 3 C px 31 -0.160926 4 C py + 3 -0.154366 1 C px 65 0.154914 8 O s - Vector 32 Occ=2.000000D+00 E=-4.602301D-01 + Vector 32 Occ=2.000000D+00 E=-4.602300D-01 MO Center= -2.0D-01, 9.7D-01, 5.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.216477 5 C px 102 0.194135 12 C px - 75 0.165454 9 O px 69 0.158576 8 O s - 86 -0.157332 10 O pz + 39 0.216466 5 C px 102 0.194130 12 C px + 75 0.165458 9 O px 69 0.158582 8 O s + 86 -0.157349 10 O pz - Vector 33 Occ=2.000000D+00 E=-4.535229D-01 + Vector 33 Occ=2.000000D+00 E=-4.535223D-01 MO Center= -1.2D+00, 9.9D-02, 2.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.276917 11 C pz 86 0.256740 10 O pz - 68 0.254240 8 O pz 90 0.163623 10 O pz - 99 0.156644 11 C pz + 95 0.276910 11 C pz 86 0.256733 10 O pz + 68 0.254236 8 O pz 90 0.163619 10 O pz + 99 0.156641 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501853D-01 + Vector 34 Occ=2.000000D+00 E=-4.501851D-01 MO Center= 5.9D-01, -8.9D-01, -2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230791 1 C py 12 0.228163 2 C px - 122 0.193272 16 H s 13 0.189217 2 C py - 3 0.175188 1 C px 120 -0.170551 15 H s - 49 -0.168432 6 C py + 4 0.230792 1 C py 12 0.228166 2 C px + 122 0.193274 16 H s 13 0.189217 2 C py + 3 0.175189 1 C px 120 -0.170552 15 H s + 49 -0.168433 6 C py Vector 35 Occ=2.000000D+00 E=-4.182547D-01 MO Center= 5.1D-01, 2.7D+00, 1.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.328277 5 C pz 130 0.252810 20 H s - 131 0.206243 20 H s 40 0.201734 5 C py - 132 -0.167147 21 H s + 41 0.328279 5 C pz 130 0.252808 20 H s + 131 0.206241 20 H s 40 0.201726 5 C py + 132 -0.167154 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089793D-01 + Vector 36 Occ=2.000000D+00 E=-4.089797D-01 MO Center= 4.6D-01, 3.4D-02, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.271981 9 O pz 104 -0.194442 12 C pz - 113 0.195141 13 O pz 22 0.183347 3 C py - 81 0.152324 9 O pz + 77 0.271966 9 O pz 104 -0.194434 12 C pz + 113 0.195146 13 O pz 22 0.183357 3 C py + 81 0.152316 9 O pz - Vector 37 Occ=2.000000D+00 E=-4.039378D-01 + Vector 37 Occ=2.000000D+00 E=-4.039373D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281379 8 O px 84 0.279980 10 O px - 53 -0.179040 6 C py 85 0.178132 10 O py - 87 0.178661 10 O s 97 0.174705 11 C px - 70 0.169862 8 O px 93 -0.157965 11 C px - 51 -0.154154 6 C s 88 0.151660 10 O px + 66 0.281378 8 O px 84 0.279978 10 O px + 53 -0.179041 6 C py 85 0.178131 10 O py + 87 0.178660 10 O s 97 0.174705 11 C px + 70 0.169862 8 O px 93 -0.157963 11 C px + 51 -0.154153 6 C s 88 0.151660 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933470D-01 + Vector 38 Occ=2.000000D+00 E=-3.933465D-01 MO Center= 7.2D-01, 4.5D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252265 13 O px 39 -0.235340 5 C px - 21 -0.219022 3 C px 30 0.202808 4 C px - 3 0.184690 1 C px 115 0.154385 13 O px - 128 0.151226 19 H s 75 0.150292 9 O px + 111 0.252260 13 O px 39 -0.235341 5 C px + 21 -0.219020 3 C px 30 0.202809 4 C px + 3 0.184689 1 C px 115 0.154381 13 O px + 128 0.151228 19 H s 75 0.150298 9 O px - Vector 39 Occ=2.000000D+00 E=-3.834622D-01 + Vector 39 Occ=2.000000D+00 E=-3.834620D-01 MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.216902 4 C py 4 0.198760 1 C py - 22 -0.194093 3 C py 13 -0.167772 2 C py - 23 0.164717 3 C pz 124 0.162778 17 H s - 14 0.161591 2 C pz 125 0.150790 17 H s + 31 0.216901 4 C py 4 0.198759 1 C py + 22 -0.194089 3 C py 13 -0.167770 2 C py + 23 0.164717 3 C pz 124 0.162776 17 H s + 14 0.161592 2 C pz 125 0.150788 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691676D-01 + Vector 40 Occ=2.000000D+00 E=-3.691677D-01 MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290889 9 O px 102 0.196837 12 C px - 79 0.184167 9 O px 57 -0.180508 7 C px - 30 -0.170304 4 C px 3 -0.164737 1 C px - 21 0.159492 3 C px 39 -0.153237 5 C px + 75 0.290895 9 O px 102 0.196835 12 C px + 79 0.184171 9 O px 57 -0.180504 7 C px + 30 -0.170299 4 C px 3 -0.164733 1 C px + 21 0.159487 3 C px 39 -0.153234 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638643D-01 + Vector 41 Occ=2.000000D+00 E=-3.638639D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272466 13 O pz 117 0.187638 13 O pz - 5 -0.185292 1 C pz 32 -0.184891 4 C pz - 112 -0.170306 13 O py 49 -0.158502 6 C py + 113 0.272464 13 O pz 117 0.187637 13 O pz + 5 -0.185291 1 C pz 32 -0.184890 4 C pz + 112 -0.170310 13 O py 49 -0.158504 6 C py - Vector 42 Occ=2.000000D+00 E=-3.252151D-01 + Vector 42 Occ=2.000000D+00 E=-3.252148D-01 MO Center= -1.7D+00, 1.7D-01, -5.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.423137 10 O pz 68 -0.369414 8 O pz - 90 0.332534 10 O pz 72 -0.260650 8 O pz - 111 0.201858 13 O px + 86 0.423126 10 O pz 68 -0.369408 8 O pz + 90 0.332526 10 O pz 72 -0.260646 8 O pz + 111 0.201882 13 O px - Vector 43 Occ=2.000000D+00 E=-3.140859D-01 + Vector 43 Occ=2.000000D+00 E=-3.140858D-01 MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.428922 13 O px 75 -0.343425 9 O px - 115 0.317631 13 O px 79 -0.242747 9 O px - 86 -0.205134 10 O pz 90 -0.150532 10 O pz + 111 0.428911 13 O px 75 -0.343412 9 O px + 115 0.317623 13 O px 79 -0.242737 9 O px + 86 -0.205156 10 O pz 90 -0.150549 10 O pz Vector 44 Occ=2.000000D+00 E=-2.885103D-01 MO Center= -1.8D+00, -1.8D-01, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.437724 8 O py 71 0.288710 8 O py - 66 -0.278959 8 O px 76 -0.266813 9 O py - 51 0.253552 6 C s 85 0.204716 10 O py - 98 0.200711 11 C py 89 0.196685 10 O py - 87 -0.174333 10 O s 70 -0.172676 8 O px + 67 0.437664 8 O py 71 0.288669 8 O py + 66 -0.278917 8 O px 76 -0.266940 9 O py + 51 0.253524 6 C s 85 0.204685 10 O py + 98 0.200689 11 C py 89 0.196657 10 O py + 87 -0.174311 10 O s 70 -0.172650 8 O px - Vector 45 Occ=2.000000D+00 E=-2.846642D-01 + Vector 45 Occ=2.000000D+00 E=-2.846653D-01 MO Center= -1.5D-01, 9.7D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.483925 9 O py 80 0.314507 9 O py - 67 0.234491 8 O py 42 -0.201791 5 C s - 114 0.183185 13 O s 71 0.158932 8 O py - 107 0.153559 12 C py + 76 0.483856 9 O py 80 0.314463 9 O py + 67 0.234607 8 O py 42 -0.201767 5 C s + 114 0.183150 13 O s 71 0.159009 8 O py + 107 0.153529 12 C py - Vector 46 Occ=2.000000D+00 E=-2.732493D-01 + Vector 46 Occ=2.000000D+00 E=-2.732490D-01 MO Center= 3.8D-01, -1.4D+00, -1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317125 6 C pz 32 -0.288445 4 C pz - 14 -0.235205 2 C pz 54 0.230428 6 C pz - 5 0.227934 1 C pz 68 -0.220378 8 O pz - 36 -0.204944 4 C pz 18 -0.163947 2 C pz - 72 -0.161154 8 O pz + 50 -0.317123 6 C pz 32 0.288443 4 C pz + 14 0.235208 2 C pz 54 -0.230427 6 C pz + 5 -0.227938 1 C pz 68 0.220379 8 O pz + 36 0.204943 4 C pz 18 0.163949 2 C pz + 72 0.161155 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.605720D-01 + Vector 47 Occ=2.000000D+00 E=-2.605712D-01 MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293041 3 C pz 59 -0.288147 7 C pz - 113 0.245760 13 O pz 14 -0.221959 2 C pz - 27 0.212325 3 C pz 117 0.200310 13 O pz - 5 0.195795 1 C pz 63 -0.173982 7 C pz - 18 -0.169119 2 C pz + 23 0.293043 3 C pz 59 -0.288149 7 C pz + 113 0.245759 13 O pz 14 -0.221960 2 C pz + 27 0.212327 3 C pz 117 0.200308 13 O pz + 5 0.195793 1 C pz 63 -0.173983 7 C pz + 18 -0.169121 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.439333D-02 + Vector 48 Occ=0.000000D+00 E=-6.439319D-02 MO Center= -4.0D-01, -1.0D+00, -7.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.327212 11 C pz 36 0.318047 4 C pz - 54 0.277113 6 C pz 32 0.274707 4 C pz - 68 -0.271916 8 O pz 72 -0.261419 8 O pz + 95 0.327214 11 C pz 36 0.318046 4 C pz + 54 0.277112 6 C pz 32 0.274707 4 C pz + 68 -0.271917 8 O pz 72 -0.261420 8 O pz 9 -0.251445 1 C pz 99 0.245905 11 C pz - 59 -0.232320 7 C pz 63 -0.230491 7 C pz + 59 -0.232319 7 C pz 63 -0.230489 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.008659D-02 + Vector 49 Occ=0.000000D+00 E=-2.008643D-02 MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.379332 2 C pz 9 0.368719 1 C pz - 27 -0.332984 3 C pz 63 -0.299282 7 C pz - 102 0.292572 12 C px 14 0.286366 2 C pz - 5 0.279873 1 C pz 59 -0.281219 7 C pz - 106 0.258030 12 C px 23 -0.250140 3 C pz + 18 0.379330 2 C pz 9 0.368717 1 C pz + 27 -0.332982 3 C pz 63 -0.299279 7 C pz + 102 0.292579 12 C px 14 0.286364 2 C pz + 5 0.279872 1 C pz 59 -0.281217 7 C pz + 106 0.258037 12 C px 23 -0.250139 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.963728D-03 + Vector 50 Occ=0.000000D+00 E=-4.962763D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.475372 12 C px 106 0.401360 12 C px - 79 -0.337032 9 O px 129 0.336064 19 H s - 75 -0.332286 9 O px 133 -0.254032 21 H s - 27 0.237426 3 C pz 63 0.235464 7 C pz - 15 0.215727 2 C s 9 -0.210864 1 C pz + 102 0.475365 12 C px 106 0.401356 12 C px + 79 -0.337026 9 O px 129 0.336069 19 H s + 75 -0.332280 9 O px 133 -0.254025 21 H s + 27 0.237433 3 C pz 63 0.235469 7 C pz + 15 0.215727 2 C s 9 -0.210869 1 C pz - Vector 51 Occ=0.000000D+00 E= 3.922904D-02 + Vector 51 Occ=0.000000D+00 E= 3.922905D-02 MO Center= -2.7D-01, -1.2D+00, -1.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.448765 4 C pz 95 -0.437819 11 C pz + 36 0.448766 4 C pz 95 -0.437820 11 C pz 99 -0.422577 11 C pz 27 -0.327503 3 C pz - 54 0.325543 6 C pz 18 -0.310448 2 C pz - 32 0.289077 4 C pz 72 0.271492 8 O pz + 54 0.325542 6 C pz 18 -0.310450 2 C pz + 32 0.289078 4 C pz 72 0.271492 8 O pz 50 0.259565 6 C pz 68 0.250009 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.900286D-02 + Vector 52 Occ=0.000000D+00 E= 5.900261D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.323291 14 H s 87 -0.823574 10 O s - 96 0.507313 11 C s 52 0.444083 6 C px - 88 0.437861 10 O px 42 -0.382328 5 C s - 129 0.377660 19 H s 60 -0.372335 7 C s + 96 0.507311 11 C s 52 0.444086 6 C px + 88 0.437861 10 O px 42 -0.382333 5 C s + 129 0.377659 19 H s 60 -0.372332 7 C s 84 0.273141 10 O px 51 -0.270694 6 C s - Vector 53 Occ=0.000000D+00 E= 8.469437D-02 + Vector 53 Occ=0.000000D+00 E= 8.469510D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.966178 18 H s 123 0.824557 16 H s - 33 -0.804679 4 C s 125 0.737184 17 H s - 24 -0.665484 3 C s 42 0.559525 5 C s - 121 0.499076 15 H s 15 -0.474490 2 C s - 114 0.460785 13 O s 6 -0.438348 1 C s + 127 0.966196 18 H s 123 0.824560 16 H s + 33 -0.804693 4 C s 125 0.737206 17 H s + 24 -0.665497 3 C s 42 0.559509 5 C s + 121 0.499084 15 H s 15 -0.474495 2 C s + 114 0.460766 13 O s 6 -0.438351 1 C s - Vector 54 Occ=0.000000D+00 E= 1.114374D-01 + Vector 54 Occ=0.000000D+00 E= 1.114381D-01 MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.114198 5 C s 133 -1.071412 21 H s - 131 -0.996298 20 H s 129 -0.856430 19 H s - 105 -0.634688 12 C s 114 0.458262 13 O s - 125 -0.420298 17 H s 123 -0.392360 16 H s - 119 0.367665 14 H s 127 -0.333941 18 H s + 42 2.114216 5 C s 133 -1.071417 21 H s + 131 -0.996316 20 H s 129 -0.856442 19 H s + 105 -0.634670 12 C s 114 0.458253 13 O s + 125 -0.420281 17 H s 123 -0.392341 16 H s + 119 0.367665 14 H s 127 -0.333924 18 H s - Vector 55 Occ=0.000000D+00 E= 1.284129D-01 + Vector 55 Occ=0.000000D+00 E= 1.284140D-01 MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.026356 17 H s 133 -0.876534 21 H s - 24 -0.715666 3 C s 45 -0.712387 5 C pz - 129 -0.691140 19 H s 114 -0.576844 13 O s - 131 0.534072 20 H s 42 0.516647 5 C s - 26 0.492453 3 C py 127 0.453961 18 H s + 125 1.026368 17 H s 133 -0.876529 21 H s + 24 -0.715678 3 C s 45 -0.712390 5 C pz + 129 -0.691115 19 H s 114 -0.576846 13 O s + 131 0.534103 20 H s 42 0.516606 5 C s + 26 0.492460 3 C py 127 0.453927 18 H s - Vector 56 Occ=0.000000D+00 E= 1.409707D-01 + Vector 56 Occ=0.000000D+00 E= 1.409710D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.258902 16 H s 24 0.997517 3 C s - 121 -0.950105 15 H s 15 -0.926688 2 C s - 125 -0.830136 17 H s 33 -0.654967 4 C s - 127 0.638518 18 H s 7 -0.590942 1 C px - 6 0.587460 1 C s 16 -0.475091 2 C px + 123 1.258884 16 H s 24 0.997506 3 C s + 121 -0.950109 15 H s 15 -0.926684 2 C s + 125 -0.830120 17 H s 33 -0.654987 4 C s + 127 0.638549 18 H s 7 -0.590944 1 C px + 6 0.587471 1 C s 16 -0.475081 2 C px - Vector 57 Occ=0.000000D+00 E= 1.509836D-01 + Vector 57 Occ=0.000000D+00 E= 1.509840D-01 MO Center= 4.4D-01, -8.7D-01, -2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.722075 12 C s 131 -0.553842 20 H s - 33 0.526488 4 C s 54 0.519163 6 C pz - 127 -0.518894 18 H s 9 -0.478051 1 C pz - 44 0.447343 5 C py 121 0.428420 15 H s - 27 0.423382 3 C pz 6 -0.414714 1 C s + 105 0.722078 12 C s 131 -0.553814 20 H s + 33 0.526488 4 C s 54 0.519165 6 C pz + 127 -0.518911 18 H s 9 -0.478050 1 C pz + 44 0.447336 5 C py 121 0.428408 15 H s + 27 0.423382 3 C pz 6 -0.414720 1 C s - Vector 58 Occ=0.000000D+00 E= 1.582087D-01 + Vector 58 Occ=0.000000D+00 E= 1.582089D-01 MO Center= 6.7D-01, 1.6D+00, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.303272 20 H s 133 -0.972843 21 H s - 6 -0.679057 1 C s 45 -0.638359 5 C pz - 127 -0.632901 18 H s 121 0.629451 15 H s - 96 0.624845 11 C s 44 -0.613549 5 C py - 43 0.587353 5 C px 15 -0.569803 2 C s + 131 1.303251 20 H s 133 -0.972865 21 H s + 6 -0.679053 1 C s 45 -0.638346 5 C pz + 127 -0.632897 18 H s 121 0.629449 15 H s + 96 0.624843 11 C s 44 -0.613544 5 C py + 43 0.587376 5 C px 15 -0.569811 2 C s - Vector 59 Occ=0.000000D+00 E= 1.673636D-01 + Vector 59 Occ=0.000000D+00 E= 1.673641D-01 MO Center= 1.8D+00, -2.4D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.464214 18 H s 123 -1.161590 16 H s - 129 0.992086 19 H s 16 0.966368 2 C px - 34 -0.954696 4 C px 33 -0.890199 4 C s - 6 0.859325 1 C s 43 0.771058 5 C px - 125 -0.694060 17 H s 133 -0.652371 21 H s + 127 1.464214 18 H s 123 -1.161619 16 H s + 129 0.992076 19 H s 16 0.966386 2 C px + 34 -0.954701 4 C px 33 -0.890189 4 C s + 6 0.859319 1 C s 43 0.771044 5 C px + 125 -0.694069 17 H s 133 -0.652353 21 H s - Vector 60 Occ=0.000000D+00 E= 1.728626D-01 + Vector 60 Occ=0.000000D+00 E= 1.728632D-01 MO Center= 6.5D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.168254 19 H s 133 -0.935837 21 H s - 43 0.922103 5 C px 123 0.830466 16 H s - 131 -0.735515 20 H s 16 -0.644586 2 C px - 105 0.633296 12 C s 127 -0.608113 18 H s - 44 0.603542 5 C py 125 0.585260 17 H s + 129 1.168267 19 H s 133 -0.935821 21 H s + 43 0.922101 5 C px 123 0.830449 16 H s + 131 -0.735515 20 H s 16 -0.644590 2 C px + 105 0.633278 12 C s 127 -0.608105 18 H s + 44 0.603542 5 C py 125 0.585294 17 H s - Vector 61 Occ=0.000000D+00 E= 1.836640D-01 + Vector 61 Occ=0.000000D+00 E= 1.836643D-01 MO Center= 3.2D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.434147 15 H s 125 -1.135145 17 H s - 15 -1.054017 2 C s 60 0.986024 7 C s - 105 0.979104 12 C s 24 0.911647 3 C s - 8 0.782590 1 C py 26 -0.780388 3 C py - 7 0.700035 1 C px 35 0.674586 4 C py + 121 1.434131 15 H s 125 -1.135116 17 H s + 15 -1.054032 2 C s 60 0.986011 7 C s + 105 0.979140 12 C s 24 0.911646 3 C s + 8 0.782583 1 C py 26 -0.780364 3 C py + 7 0.700019 1 C px 35 0.674583 4 C py - Vector 62 Occ=0.000000D+00 E= 2.147686D-01 + Vector 62 Occ=0.000000D+00 E= 2.147689D-01 MO Center= -9.4D-01, -1.0D-02, -2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.995182 11 C s 6 1.215946 1 C s - 105 1.101665 12 C s 52 0.875421 6 C px - 33 -0.783836 4 C s 121 -0.779457 15 H s - 51 -0.596267 6 C s 89 0.576374 10 O py - 87 -0.543454 10 O s 25 0.503688 3 C px + 96 1.995192 11 C s 6 1.215949 1 C s + 105 1.101648 12 C s 52 0.875423 6 C px + 33 -0.783848 4 C s 121 -0.779448 15 H s + 51 -0.596266 6 C s 89 0.576379 10 O py + 87 -0.543458 10 O s 25 0.503695 3 C px - Vector 63 Occ=0.000000D+00 E= 2.279549D-01 + Vector 63 Occ=0.000000D+00 E= 2.279555D-01 MO Center= 5.6D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.973006 12 C s 42 -1.293730 5 C s - 96 -1.009374 11 C s 44 0.999591 5 C py - 24 -0.842883 3 C s 45 -0.713608 5 C pz - 107 0.699769 12 C py 60 -0.631200 7 C s - 51 0.588073 6 C s 15 0.546775 2 C s + 105 1.973009 12 C s 42 -1.293751 5 C s + 96 -1.009343 11 C s 44 0.999600 5 C py + 24 -0.842893 3 C s 45 -0.713619 5 C pz + 107 0.699787 12 C py 60 -0.631186 7 C s + 51 0.588064 6 C s 15 0.546771 2 C s - Vector 64 Occ=0.000000D+00 E= 2.407593D-01 + Vector 64 Occ=0.000000D+00 E= 2.407599D-01 MO Center= 1.3D-01, -7.2D-01, -7.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.149737 7 C s 33 -1.040806 4 C s - 16 0.986940 2 C px 51 -0.989489 6 C s - 26 0.942238 3 C py 125 0.832432 17 H s - 62 -0.730908 7 C py 17 -0.679742 2 C py - 98 -0.657220 11 C py 69 -0.596838 8 O s + 60 2.149745 7 C s 33 -1.040808 4 C s + 16 0.986942 2 C px 51 -0.989482 6 C s + 26 0.942247 3 C py 125 0.832438 17 H s + 62 -0.730910 7 C py 17 -0.679740 2 C py + 98 -0.657222 11 C py 69 -0.596852 8 O s - Vector 65 Occ=0.000000D+00 E= 2.690262D-01 + Vector 65 Occ=0.000000D+00 E= 2.690272D-01 MO Center= 4.1D-01, 1.2D+00, 8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.560300 12 C py 42 -1.439327 5 C s - 44 1.013926 5 C py 6 0.740328 1 C s - 53 0.739712 6 C py 78 0.720582 9 O s - 8 0.676570 1 C py 24 0.667585 3 C s - 45 -0.622384 5 C pz 108 -0.607742 12 C pz + 107 -1.560277 12 C py 42 1.439292 5 C s + 44 -1.013897 5 C py 6 -0.740388 1 C s + 53 -0.739742 6 C py 78 -0.720567 9 O s + 8 -0.676598 1 C py 24 -0.667636 3 C s + 45 0.622378 5 C pz 108 0.607716 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.806421D-01 + Vector 66 Occ=0.000000D+00 E= 2.806422D-01 MO Center= 1.4D-02, -1.2D+00, 4.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.985041 4 C s 6 -1.478307 1 C s - 25 -1.410020 3 C px 96 1.121495 11 C s - 17 1.006771 2 C py 34 -0.981566 4 C px - 69 -0.893279 8 O s 97 -0.868036 11 C px - 51 0.792006 6 C s 7 -0.619228 1 C px + 33 1.985006 4 C s 6 -1.478267 1 C s + 25 -1.410007 3 C px 96 1.121476 11 C s + 17 1.006754 2 C py 34 -0.981525 4 C px + 69 -0.893264 8 O s 97 -0.868035 11 C px + 51 0.791965 6 C s 7 -0.619235 1 C px - Vector 67 Occ=0.000000D+00 E= 3.121446D-01 + Vector 67 Occ=0.000000D+00 E= 3.121451D-01 MO Center= 6.0D-01, -3.5D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.299864 3 C s 108 1.528805 12 C pz - 78 -1.335879 9 O s 7 -1.260053 1 C px - 53 1.126858 6 C py 8 1.092958 1 C py - 26 1.012518 3 C py 34 0.920142 4 C px - 35 0.881680 4 C py 60 -0.839418 7 C s + 24 2.299833 3 C s 108 1.528863 12 C pz + 78 -1.335928 9 O s 7 -1.260026 1 C px + 53 1.126843 6 C py 8 1.092930 1 C py + 26 1.012514 3 C py 34 0.920144 4 C px + 35 0.881662 4 C py 60 -0.839391 7 C s - Vector 68 Occ=0.000000D+00 E= 3.158149D-01 + Vector 68 Occ=0.000000D+00 E= 3.158151D-01 MO Center= 7.4D-01, -1.1D+00, -1.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.494469 2 C s 35 -1.545855 4 C py - 6 1.210466 1 C s 24 -1.155671 3 C s - 97 -1.120521 11 C px 16 -0.994489 2 C px - 61 -0.980880 7 C px 52 -0.938915 6 C px - 51 -0.906473 6 C s 8 0.877353 1 C py + 15 2.494455 2 C s 35 -1.545862 4 C py + 6 1.210470 1 C s 24 -1.155693 3 C s + 97 -1.120518 11 C px 16 -0.994478 2 C px + 61 -0.980848 7 C px 52 -0.938907 6 C px + 51 -0.906418 6 C s 8 0.877317 1 C py - Vector 69 Occ=0.000000D+00 E= 3.374328D-01 + Vector 69 Occ=0.000000D+00 E= 3.374329D-01 MO Center= 4.0D-01, 2.6D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.211186 7 C s 108 1.878116 12 C pz - 51 1.598291 6 C s 8 -1.527067 1 C py - 53 -1.480088 6 C py 78 -1.273427 9 O s - 6 -1.095604 1 C s 24 -1.004470 3 C s - 17 -0.939374 2 C py 116 0.894204 13 O py + 60 2.211219 7 C s 108 1.878062 12 C pz + 51 1.598355 6 C s 8 -1.527110 1 C py + 53 -1.480115 6 C py 78 -1.273386 9 O s + 6 -1.095628 1 C s 24 -1.004500 3 C s + 17 -0.939402 2 C py 116 0.894198 13 O py - Vector 70 Occ=0.000000D+00 E= 3.596105D-01 + Vector 70 Occ=0.000000D+00 E= 3.596108D-01 MO Center= -3.5D-01, -6.8D-01, -7.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.905533 6 C s 97 -2.018992 11 C px - 33 -1.670819 4 C s 52 -1.475434 6 C px - 17 -1.438137 2 C py 96 -1.410816 11 C s - 61 1.128987 7 C px 53 0.893203 6 C py - 35 -0.674679 4 C py 69 -0.621817 8 O s + 51 2.905536 6 C s 97 -2.018984 11 C px + 33 -1.670812 4 C s 52 -1.475409 6 C px + 17 -1.438121 2 C py 96 -1.410808 11 C s + 61 1.128994 7 C px 53 0.893229 6 C py + 35 -0.674663 4 C py 69 -0.621816 8 O s - Vector 71 Occ=0.000000D+00 E= 3.943945D-01 + Vector 71 Occ=0.000000D+00 E= 3.943953D-01 MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.269670 1 C s 60 -2.179396 7 C s - 25 1.977865 3 C px 51 1.960556 6 C s - 98 -1.350919 11 C py 35 1.296569 4 C py - 69 -1.289490 8 O s 52 1.277609 6 C px - 61 1.178954 7 C px 15 -1.081291 2 C s + 6 2.269652 1 C s 60 -2.179388 7 C s + 25 1.977873 3 C px 51 1.960544 6 C s + 98 -1.350903 11 C py 35 1.296597 4 C py + 69 -1.289469 8 O s 52 1.277614 6 C px + 61 1.178931 7 C px 15 -1.081307 2 C s - Vector 72 Occ=0.000000D+00 E= 4.920920D-01 + Vector 72 Occ=0.000000D+00 E= 4.920922D-01 MO Center= 2.7D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.445544 1 C s 53 2.332919 6 C py - 15 -2.288633 2 C s 24 -2.018767 3 C s - 33 2.001015 4 C s 8 1.750626 1 C py - 16 1.696855 2 C px 34 -1.679327 4 C px - 62 -1.662920 7 C py 26 -1.497047 3 C py + 6 2.445553 1 C s 53 2.332927 6 C py + 15 -2.288626 2 C s 24 -2.018762 3 C s + 33 2.001014 4 C s 8 1.750628 1 C py + 16 1.696854 2 C px 34 -1.679325 4 C px + 62 -1.662922 7 C py 26 -1.497045 3 C py - Vector 73 Occ=0.000000D+00 E= 4.988794D-01 + Vector 73 Occ=0.000000D+00 E= 4.988804D-01 MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.156200 6 C py 6 2.007450 1 C s - 15 -1.843794 2 C s 8 1.681041 1 C py - 24 -1.668735 3 C s 61 1.665798 7 C px - 34 -1.635078 4 C px 33 1.556857 4 C s - 16 1.485394 2 C px 26 -1.312489 3 C py + 53 2.156257 6 C py 6 2.007568 1 C s + 15 -1.843892 2 C s 8 1.681084 1 C py + 24 -1.668820 3 C s 61 1.665782 7 C px + 34 -1.635138 4 C px 33 1.556956 4 C s + 16 1.485447 2 C px 26 -1.312557 3 C py - Vector 74 Occ=0.000000D+00 E= 5.118686D-01 + Vector 74 Occ=0.000000D+00 E= 5.118704D-01 MO Center= 2.3D-01, 2.3D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.498855 6 C px 6 -1.319197 1 C s - 33 -1.296572 4 C s 15 1.199297 2 C s - 60 -1.186910 7 C s 7 -1.164039 1 C px - 24 1.160641 3 C s 35 -1.109156 4 C py - 62 1.060895 7 C py 61 0.887402 7 C px + 52 1.498920 6 C px 6 -1.319069 1 C s + 33 -1.296483 4 C s 15 1.199173 2 C s + 60 -1.186910 7 C s 7 -1.164076 1 C px + 24 1.160551 3 C s 35 -1.109232 4 C py + 62 1.060857 7 C py 61 0.887577 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -33481,31 +33490,31 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02588953 y = -0.01504731 z = 0.08619944 + x = -0.02588901 y = -0.01504567 z = 0.08619908 moments of inertia (a.u.) ------------------ - 2475.625226562214 83.173552291833 64.133694106391 - 83.173552291833 1589.463190159023 -42.629261795551 - 64.133694106391 -42.629261795551 3662.785364906389 + 2475.616539296336 83.186812721870 64.140838763394 + 83.186812721870 1589.455227283842 -42.628091121492 + 64.140838763394 -42.628091121492 3662.773479164383 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -47.000000 -47.000000 94.000000 + 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.673772 -0.368540 -0.368540 1.410852 - 1 0 1 0 0.239261 -0.490437 -0.490437 1.220134 - 1 0 0 1 -0.795486 -3.545702 -3.545702 6.295918 + 1 1 0 0 0.673785 -0.368553 -0.368553 1.410892 + 1 0 1 0 0.239302 -0.490485 -0.490485 1.220272 + 1 0 0 1 -0.795514 -3.545703 -3.545703 6.295891 - 2 2 0 0 -51.887863 -399.666774 -399.666774 747.445685 - 2 1 1 0 -6.464028 24.735610 24.735610 -55.935249 - 2 1 0 1 0.510260 18.454311 18.454311 -36.398362 - 2 0 2 0 -44.682493 -659.527251 -659.527251 1274.372010 - 2 0 1 1 -2.816192 -6.073653 -6.073653 9.331114 - 2 0 0 2 -60.401283 -83.188210 -83.188210 105.975136 + 2 2 0 0 -51.887975 -399.665391 -399.665391 747.442806 + 2 1 1 0 -6.463967 24.739130 24.739130 -55.942227 + 2 1 0 1 0.510314 18.456168 18.456168 -36.402023 + 2 0 2 0 -44.682548 -659.525595 -659.525595 1274.368642 + 2 0 1 1 -2.816255 -6.073406 -6.073406 9.330556 + 2 0 0 2 -60.401306 -83.187618 -83.187618 105.973930 Parallel integral file used 507 records with 0 large values @@ -33526,27 +33535,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32749367 -2.30971307 0.20387532 - 2 C 6.0000 1.99162130 -0.87591793 -0.36592389 - 3 C 6.0000 0.89713749 -2.97051036 0.15911422 - 4 C 6.0000 2.06284541 -2.25030050 -0.13230984 - 5 C 6.0000 0.44378243 3.47792232 -0.27669086 - 6 C 6.0000 -0.42583068 -0.92420779 -0.03874804 - 7 C 6.0000 0.76150684 -0.21767288 -0.31703655 - 8 O 8.0000 -2.80235100 -1.00948035 0.31729953 - 9 O 8.0000 0.40431843 1.84606933 1.54373446 - 10 O 8.0000 -1.89744311 0.97526347 -0.32190874 - 11 C 6.0000 -1.79137330 -0.35914347 0.01478241 - 12 C 6.0000 0.52534095 2.12435827 0.35699648 - 13 O 8.0000 0.78451834 1.15634262 -0.62994296 - 14 H 1.0000 -2.83882708 1.24337451 -0.24391137 - 15 H 1.0000 -1.24361579 -2.84477638 0.42360883 - 16 H 1.0000 2.87735394 -0.29442557 -0.59108502 - 17 H 1.0000 0.94447239 -4.03731590 0.34661366 - 18 H 1.0000 3.02290507 -2.75386064 -0.17164231 - 19 H 1.0000 -0.45211437 3.52166553 -0.90464382 - 20 H 1.0000 0.39018829 4.24346262 0.49747661 - 21 H 1.0000 1.30866620 3.65309506 -0.92257388 + 1 C 6.0000 -0.32749149 -2.30970990 0.20387003 + 2 C 6.0000 1.99162856 -0.87592163 -0.36592326 + 3 C 6.0000 0.89713727 -2.97051144 0.15911130 + 4 C 6.0000 2.06284784 -2.25030458 -0.13230999 + 5 C 6.0000 0.44377339 3.47791639 -0.27669467 + 6 C 6.0000 -0.42582477 -0.92420424 -0.03874915 + 7 C 6.0000 0.76151526 -0.21767337 -0.31703724 + 8 O 8.0000 -2.80234595 -1.00946670 0.31730022 + 9 O 8.0000 0.40427900 1.84605548 1.54372454 + 10 O 8.0000 -1.89743005 0.97527787 -0.32189292 + 11 C 6.0000 -1.79136379 -0.35913171 0.01478614 + 12 C 6.0000 0.52532796 2.12435249 0.35699449 + 13 O 8.0000 0.78453308 1.15634068 -0.62994331 + 14 H 1.0000 -2.83881323 1.24339364 -0.24388944 + 15 H 1.0000 -1.24361509 -2.84477081 0.42360498 + 16 H 1.0000 2.87736364 -0.29443237 -0.59108076 + 17 H 1.0000 0.94446833 -4.03731672 0.34661030 + 18 H 1.0000 3.02290697 -2.75386505 -0.17164163 + 19 H 1.0000 -0.45212011 3.52165682 -0.90465293 + 20 H 1.0000 0.39017271 4.24345564 0.49747316 + 21 H 1.0000 1.30865855 3.65308838 -0.92257565 Atomic Mass ----------- @@ -33556,13 +33565,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.6183832217 + Effective nuclear repulsion energy (a.u.) 778.6194049782 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.4108516345 1.2201343263 6.2959178259 + 1.4108918626 1.2202721501 6.2958910605 NWChem DFT Module @@ -33575,7 +33584,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495693999112 + Total DFT energy = -648.495694003817 @@ -33596,39 +33605,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.618873 -4.364725 0.385268 0.000032 -0.000068 0.000044 - 2 C 3.763619 -1.655245 -0.691496 0.000014 -0.000007 0.000116 - 3 C 1.695344 -5.613451 0.300682 -0.000151 -0.000024 0.000054 - 4 C 3.898213 -4.252451 -0.250029 0.000081 0.000090 -0.000121 - 5 C 0.838627 6.572320 -0.522870 -0.000044 -0.000059 -0.000034 - 6 C -0.804703 -1.746499 -0.073223 0.000066 0.000097 -0.000101 - 7 C 1.439039 -0.411342 -0.599112 -0.000118 -0.000016 0.000025 - 8 O -5.295676 -1.907641 0.599609 -0.000023 -0.000006 0.000032 - 9 O 0.764051 3.488565 2.917235 0.000048 -0.000004 -0.000014 - 10 O -3.585648 1.842981 -0.608319 0.000013 -0.000001 0.000069 - 11 C -3.385205 -0.678683 0.027935 0.000071 0.000021 -0.000041 - 12 C 0.992750 4.014455 0.674626 -0.000108 0.000062 -0.000017 - 13 O 1.482525 2.185171 -1.190420 0.000032 -0.000047 0.000034 - 14 H -5.364605 2.349637 -0.460926 -0.000016 -0.000015 -0.000041 - 15 H -2.350093 -5.375848 0.800505 0.000001 0.000016 -0.000001 - 16 H 5.437411 -0.556384 -1.116989 -0.000007 -0.000006 -0.000088 - 17 H 1.784794 -7.629421 0.655005 0.000031 -0.000023 -0.000043 - 18 H 5.712462 -5.204042 -0.324357 0.000018 -0.000027 0.000071 - 19 H -0.854372 6.654983 -1.709529 0.000020 0.000012 0.000020 - 20 H 0.737349 8.018982 0.940094 0.000027 0.000004 0.000003 - 21 H 2.473021 6.903349 -1.743412 0.000013 0.000002 0.000033 + 1 C -0.618869 -4.364719 0.385259 0.000033 -0.000068 0.000043 + 2 C 3.763632 -1.655252 -0.691495 0.000015 -0.000007 0.000116 + 3 C 1.695344 -5.613453 0.300677 -0.000151 -0.000024 0.000054 + 4 C 3.898217 -4.252459 -0.250030 0.000081 0.000090 -0.000121 + 5 C 0.838610 6.572309 -0.522877 -0.000044 -0.000058 -0.000035 + 6 C -0.804692 -1.746493 -0.073225 0.000065 0.000097 -0.000101 + 7 C 1.439055 -0.411343 -0.599114 -0.000118 -0.000017 0.000026 + 8 O -5.295666 -1.907615 0.599610 -0.000024 -0.000007 0.000032 + 9 O 0.763977 3.488539 2.917216 0.000048 -0.000004 -0.000020 + 10 O -3.585623 1.843008 -0.608289 0.000014 -0.000002 0.000070 + 11 C -3.385187 -0.678661 0.027942 0.000073 0.000022 -0.000041 + 12 C 0.992726 4.014444 0.674622 -0.000109 0.000062 -0.000007 + 13 O 1.482553 2.185167 -1.190420 0.000033 -0.000047 0.000032 + 14 H -5.364579 2.349673 -0.460884 -0.000017 -0.000014 -0.000041 + 15 H -2.350092 -5.375837 0.800497 0.000001 0.000016 -0.000000 + 16 H 5.437429 -0.556396 -1.116981 -0.000008 -0.000006 -0.000088 + 17 H 1.784786 -7.629422 0.654998 0.000031 -0.000022 -0.000043 + 18 H 5.712466 -5.204050 -0.324356 0.000018 -0.000027 0.000071 + 19 H -0.854383 6.654966 -1.709546 0.000020 0.000012 0.000019 + 20 H 0.737320 8.018968 0.940088 0.000027 0.000003 0.000003 + 21 H 2.473006 6.903336 -1.743415 0.000013 0.000002 0.000032 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.58 | + | CPU | 0.07 | 15.83 | ---------------------------------------- - | WALL | 0.07 | 17.58 | + | WALL | 0.07 | 15.84 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -648.49569400 -8.1D-07 0.00011 0.00002 0.00384 0.01254 2463.2 +@ 25 -648.49569400 -8.1D-07 0.00011 0.00002 0.00379 0.01243 2440.9 ok ok @@ -33644,7 +33653,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 Stretch 1 6 1.41002 0.00006 3 Stretch 1 15 1.08345 -0.00001 4 Stretch 2 4 1.39591 -0.00002 - 5 Stretch 2 7 1.39601 0.00003 + 5 Stretch 2 7 1.39602 0.00003 6 Stretch 2 16 1.08321 0.00001 7 Stretch 3 4 1.40089 0.00008 8 Stretch 3 17 1.08419 0.00002 @@ -33655,84 +33664,84 @@ rate(mb/s): 0.00e+00 0.00e+00 13 Stretch 5 21 1.09356 -0.00001 14 Stretch 6 7 1.40940 -0.00011 15 Stretch 6 11 1.47881 -0.00004 - 16 Stretch 7 13 1.40938 -0.00003 + 16 Stretch 7 13 1.40938 -0.00004 17 Stretch 8 11 1.23957 0.00003 18 Stretch 9 12 1.22492 -0.00002 19 Stretch 10 11 1.38031 -0.00002 20 Stretch 10 14 0.98192 0.00001 21 Stretch 12 13 1.40651 0.00001 - 22 Bend 1 3 4 119.64419 -0.00002 - 23 Bend 1 3 17 119.99041 0.00003 - 24 Bend 1 6 7 117.89213 0.00003 - 25 Bend 1 6 11 115.69851 -0.00001 - 26 Bend 2 4 3 119.90309 -0.00002 - 27 Bend 2 4 18 119.74332 0.00003 - 28 Bend 2 7 6 120.85516 0.00002 - 29 Bend 2 7 13 115.94595 -0.00001 - 30 Bend 3 1 6 121.47883 -0.00001 - 31 Bend 3 1 15 121.05663 0.00001 - 32 Bend 3 4 18 120.35253 -0.00001 - 33 Bend 4 2 7 120.22144 0.00000 - 34 Bend 4 2 16 121.44010 0.00000 - 35 Bend 4 3 17 120.36519 -0.00001 - 36 Bend 5 12 9 127.60662 0.00001 - 37 Bend 5 12 13 109.59402 0.00001 - 38 Bend 6 1 15 117.46413 -0.00000 - 39 Bend 6 7 13 123.11457 -0.00001 - 40 Bend 6 11 8 124.15842 -0.00000 - 41 Bend 6 11 10 115.56475 0.00001 - 42 Bend 7 2 16 118.33819 -0.00000 - 43 Bend 7 6 11 126.40677 -0.00002 - 44 Bend 7 13 12 120.80859 0.00001 - 45 Bend 8 11 10 120.26874 -0.00001 - 46 Bend 9 12 13 122.79699 -0.00001 - 47 Bend 11 10 14 108.55795 -0.00001 - 48 Bend 12 5 19 108.87582 0.00002 - 49 Bend 12 5 20 109.69980 -0.00000 - 50 Bend 12 5 21 110.59835 -0.00001 - 51 Bend 19 5 20 109.81720 0.00000 - 52 Bend 19 5 21 107.57746 0.00001 - 53 Bend 20 5 21 110.23360 -0.00001 - 54 Torsion 1 3 4 2 0.46862 -0.00000 - 55 Torsion 1 3 4 18 -179.90623 -0.00001 - 56 Torsion 1 6 7 2 0.76300 0.00000 - 57 Torsion 1 6 7 13 177.28699 0.00000 - 58 Torsion 1 6 11 8 3.66130 -0.00000 - 59 Torsion 1 6 11 10 -175.30300 -0.00001 - 60 Torsion 2 4 3 17 -179.69833 -0.00001 - 61 Torsion 2 7 6 11 -178.62295 -0.00000 - 62 Torsion 2 7 13 12 -111.84480 -0.00000 - 63 Torsion 3 1 6 7 -0.63012 -0.00000 - 64 Torsion 3 1 6 11 178.82143 -0.00000 - 65 Torsion 3 4 2 7 -0.33556 -0.00000 - 66 Torsion 3 4 2 16 179.85835 0.00002 - 67 Torsion 4 2 7 6 -0.29298 0.00000 - 68 Torsion 4 2 7 13 -177.05546 0.00000 - 69 Torsion 4 3 1 6 0.02292 0.00000 - 70 Torsion 4 3 1 15 179.78410 -0.00000 - 71 Torsion 5 12 13 7 -172.91662 -0.00002 - 72 Torsion 6 1 3 17 -179.81077 0.00001 - 73 Torsion 6 7 2 16 179.51906 -0.00002 - 74 Torsion 6 7 13 12 71.47354 -0.00000 - 75 Torsion 6 11 10 14 -179.46860 -0.00002 - 76 Torsion 7 2 4 18 -179.96301 0.00001 - 77 Torsion 7 6 1 15 179.60045 -0.00000 - 78 Torsion 7 6 11 8 -176.94100 0.00000 - 79 Torsion 7 6 11 10 4.09471 -0.00000 - 80 Torsion 7 13 12 9 7.60565 0.00001 - 81 Torsion 8 11 10 14 1.52370 -0.00002 - 82 Torsion 9 12 5 19 -112.46521 -0.00001 - 83 Torsion 9 12 5 20 7.73217 -0.00000 - 84 Torsion 9 12 5 21 129.53564 -0.00002 + 22 Bend 1 3 4 119.64414 -0.00002 + 23 Bend 1 3 17 119.99043 0.00003 + 24 Bend 1 6 7 117.89206 0.00003 + 25 Bend 1 6 11 115.69868 -0.00001 + 26 Bend 2 4 3 119.90311 -0.00002 + 27 Bend 2 4 18 119.74317 0.00003 + 28 Bend 2 7 6 120.85521 0.00002 + 29 Bend 2 7 13 115.94584 -0.00001 + 30 Bend 3 1 6 121.47892 -0.00001 + 31 Bend 3 1 15 121.05655 0.00001 + 32 Bend 3 4 18 120.35267 -0.00001 + 33 Bend 4 2 7 120.22139 0.00000 + 34 Bend 4 2 16 121.44007 0.00000 + 35 Bend 4 3 17 120.36522 -0.00001 + 36 Bend 5 12 9 127.60697 0.00001 + 37 Bend 5 12 13 109.59385 0.00001 + 38 Bend 6 1 15 117.46412 -0.00000 + 39 Bend 6 7 13 123.11464 -0.00001 + 40 Bend 6 11 8 124.15834 -0.00000 + 41 Bend 6 11 10 115.56496 0.00001 + 42 Bend 7 2 16 118.33826 -0.00000 + 43 Bend 7 6 11 126.40666 -0.00002 + 44 Bend 7 13 12 120.80832 0.00001 + 45 Bend 8 11 10 120.26861 -0.00001 + 46 Bend 9 12 13 122.79680 -0.00001 + 47 Bend 11 10 14 108.55805 -0.00001 + 48 Bend 12 5 19 108.87570 0.00002 + 49 Bend 12 5 20 109.69969 -0.00000 + 50 Bend 12 5 21 110.59843 -0.00001 + 51 Bend 19 5 20 109.81725 0.00000 + 52 Bend 19 5 21 107.57729 0.00001 + 53 Bend 20 5 21 110.23387 -0.00001 + 54 Torsion 1 3 4 2 0.46863 -0.00000 + 55 Torsion 1 3 4 18 -179.90621 -0.00001 + 56 Torsion 1 6 7 2 0.76276 0.00000 + 57 Torsion 1 6 7 13 177.28681 0.00000 + 58 Torsion 1 6 11 8 3.66102 -0.00000 + 59 Torsion 1 6 11 10 -175.30337 -0.00001 + 60 Torsion 2 4 3 17 -179.69831 -0.00001 + 61 Torsion 2 7 6 11 -178.62329 -0.00000 + 62 Torsion 2 7 13 12 -111.84622 -0.00001 + 63 Torsion 3 1 6 7 -0.62984 -0.00000 + 64 Torsion 3 1 6 11 178.82180 0.00000 + 65 Torsion 3 4 2 7 -0.33553 -0.00000 + 66 Torsion 3 4 2 16 179.85826 0.00002 + 67 Torsion 4 2 7 6 -0.29289 0.00000 + 68 Torsion 4 2 7 13 -177.05543 0.00000 + 69 Torsion 4 3 1 6 0.02276 0.00000 + 70 Torsion 4 3 1 15 179.78432 -0.00000 + 71 Torsion 5 12 13 7 -172.91621 -0.00002 + 72 Torsion 6 1 3 17 -179.81094 0.00001 + 73 Torsion 6 7 2 16 179.51926 -0.00002 + 74 Torsion 6 7 13 12 71.47205 -0.00000 + 75 Torsion 6 11 10 14 -179.46840 -0.00002 + 76 Torsion 7 2 4 18 -179.96300 0.00001 + 77 Torsion 7 6 1 15 179.60035 -0.00000 + 78 Torsion 7 6 11 8 -176.94117 0.00000 + 79 Torsion 7 6 11 10 4.09444 -0.00000 + 80 Torsion 7 13 12 9 7.60579 0.00001 + 81 Torsion 8 11 10 14 1.52382 -0.00002 + 82 Torsion 9 12 5 19 -112.46400 -0.00001 + 83 Torsion 9 12 5 20 7.73330 -0.00000 + 84 Torsion 9 12 5 21 129.53708 -0.00002 85 Torsion 11 6 1 15 -0.94800 0.00000 - 86 Torsion 11 6 7 13 -2.09896 -0.00000 - 87 Torsion 13 7 2 16 2.75658 -0.00002 - 88 Torsion 13 12 5 19 68.08895 0.00001 - 89 Torsion 13 12 5 20 -171.71366 0.00002 - 90 Torsion 13 12 5 21 -49.91020 0.00000 - 91 Torsion 15 1 3 17 -0.04958 0.00001 - 92 Torsion 16 2 4 18 0.23089 0.00003 - 93 Torsion 17 3 4 18 -0.07317 -0.00002 + 86 Torsion 11 6 7 13 -2.09924 -0.00000 + 87 Torsion 13 7 2 16 2.75671 -0.00002 + 88 Torsion 13 12 5 19 68.08988 0.00001 + 89 Torsion 13 12 5 20 -171.71283 0.00002 + 90 Torsion 13 12 5 21 -49.90905 0.00000 + 91 Torsion 15 1 3 17 -0.04937 0.00001 + 92 Torsion 16 2 4 18 0.23080 0.00003 + 93 Torsion 17 3 4 18 -0.07315 -0.00002 NWChem DFT Module @@ -33813,21 +33822,21 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Time after variat. SCF: 2432.7 - Time prior to 1st pass: 2432.7 + Time after variat. SCF: 2313.2 + Time prior to 1st pass: 2313.2 - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12908 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.961D+06 #integrals = 2.212D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./molecule.gridpts.0 + Grid_pts file = /lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 156 Max. recs in file = 66267 + Max. records in memory = 156 Max. recs in file = ********* Memory utilization after 1st SCF pass: @@ -33836,20 +33845,20 @@ aspirin convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -648.4956935965 -1.43D+03 2.36D-05 3.02D-06 2451.3 - d= 0,ls=0.0,diis 2 -648.4956941087 -5.12D-07 1.53D-05 2.11D-06 2457.8 - d= 0,ls=0.0,diis 3 -648.4956941550 -4.63D-08 7.94D-06 1.84D-06 2464.4 + d= 0,ls=0.0,diis 1 -648.4956936360 -1.43D+03 2.32D-05 2.86D-06 2331.8 + d= 0,ls=0.0,diis 2 -648.4956941203 -4.84D-07 1.50D-05 2.00D-06 2337.6 + d= 0,ls=0.0,diis 3 -648.4956941674 -4.71D-08 7.74D-06 1.72D-06 2343.3 - Total DFT energy = -648.495694155010 - One electron energy = -2428.546186573810 - Coulomb energy = 1087.564050343031 - Exchange-Corr. energy = -86.121625395594 - Nuclear repulsion energy = 778.608067471363 + Total DFT energy = -648.495694167443 + One electron energy = -2428.544206845956 + Coulomb energy = 1087.563011046590 + Exchange-Corr. energy = -86.121628431890 + Nuclear repulsion energy = 778.607130063813 - Numeric. integr. density = 93.999968688163 + Numeric. integr. density = 93.999968678882 - Total iterative time = 31.7s + Total iterative time = 30.1s @@ -33866,559 +33875,559 @@ aspirin MO Center= -1.5D+00, 4.7D-01, -3.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.323582 10 O s 83 0.301597 10 O s - 92 0.211478 11 C s 65 0.201174 8 O s - 114 0.191355 13 O s 69 0.185180 8 O s - 110 0.158077 13 O s + 87 0.323584 10 O s 83 0.301599 10 O s + 92 0.211481 11 C s 65 0.201177 8 O s + 114 0.191354 13 O s 69 0.185183 8 O s + 110 0.158076 13 O s Vector 15 Occ=2.000000D+00 E=-1.113990D+00 MO Center= -2.5D-02, 1.1D+00, 1.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.324929 13 O s 110 0.288973 13 O s - 74 0.215877 9 O s 78 0.210270 9 O s - 101 0.205915 12 C s 87 -0.170680 10 O s - 83 -0.158104 10 O s + 114 0.324942 13 O s 110 0.288984 13 O s + 74 0.215869 9 O s 78 0.210263 9 O s + 101 0.205914 12 C s 87 -0.170675 10 O s + 83 -0.158098 10 O s - Vector 16 Occ=2.000000D+00 E=-1.040066D+00 + Vector 16 Occ=2.000000D+00 E=-1.040065D+00 MO Center= 5.4D-01, 1.5D+00, 5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.353273 13 O s 74 -0.350538 9 O s - 78 -0.346803 9 O s 110 0.279954 13 O s - 104 -0.217056 12 C pz 73 0.158719 9 O s + 114 -0.353261 13 O s 74 0.350545 9 O s + 78 0.346811 9 O s 110 -0.279943 13 O s + 104 0.217057 12 C pz 73 -0.158722 9 O s Vector 17 Occ=2.000000D+00 E=-1.030303D+00 MO Center= -2.3D+00, -2.0D-01, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.377198 8 O s 65 0.351264 8 O s - 87 -0.352182 10 O s 83 -0.297307 10 O s - 94 -0.181659 11 C py 64 -0.160923 8 O s + 69 0.377197 8 O s 65 0.351263 8 O s + 87 -0.352183 10 O s 83 -0.297307 10 O s + 94 -0.181661 11 C py 64 -0.160922 8 O s - Vector 18 Occ=2.000000D+00 E=-8.821693D-01 + Vector 18 Occ=2.000000D+00 E=-8.821695D-01 MO Center= 6.8D-01, -1.4D+00, -8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.201820 6 C s 2 0.179625 1 C s - 56 0.172638 7 C s 11 0.169287 2 C s - 20 0.166821 3 C s 29 0.167593 4 C s + 47 0.201819 6 C s 2 0.179624 1 C s + 56 0.172639 7 C s 11 0.169288 2 C s + 20 0.166822 3 C s 29 0.167595 4 C s - Vector 19 Occ=2.000000D+00 E=-7.920263D-01 + Vector 19 Occ=2.000000D+00 E=-7.920267D-01 MO Center= 5.9D-01, -7.9D-01, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.226568 4 C s 47 -0.221682 6 C s - 20 0.167577 3 C s 33 0.161559 4 C s + 29 0.226566 4 C s 47 -0.221678 6 C s + 20 0.167578 3 C s 33 0.161558 4 C s - Vector 20 Occ=2.000000D+00 E=-7.861349D-01 + Vector 20 Occ=2.000000D+00 E=-7.861351D-01 MO Center= 5.3D-01, 1.2D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.195141 1 C s 11 -0.191347 2 C s - 38 0.181076 5 C s 42 0.162548 5 C s + 2 0.195143 1 C s 11 -0.191350 2 C s + 38 0.181071 5 C s 42 0.162543 5 C s - Vector 21 Occ=2.000000D+00 E=-7.513201D-01 + Vector 21 Occ=2.000000D+00 E=-7.513205D-01 MO Center= 6.3D-01, 7.7D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.261694 5 C s 42 0.240347 5 C s - 20 -0.185135 3 C s 11 0.154940 2 C s + 38 0.261695 5 C s 42 0.240347 5 C s + 20 -0.185134 3 C s 11 0.154940 2 C s Vector 22 Occ=2.000000D+00 E=-6.837700D-01 MO Center= -2.0D-01, -5.6D-01, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.207902 11 C s 29 0.192659 4 C s - 96 0.171229 11 C s 84 0.167752 10 O px - 85 -0.162973 10 O py + 92 0.207901 11 C s 29 0.192658 4 C s + 96 0.171229 11 C s 84 0.167751 10 O px + 85 -0.162972 10 O py - Vector 23 Occ=2.000000D+00 E=-6.471678D-01 + Vector 23 Occ=2.000000D+00 E=-6.471689D-01 MO Center= 5.3D-01, -1.7D-01, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.258354 13 O py 20 -0.174235 3 C s + 112 0.258356 13 O py 20 -0.174234 3 C s - Vector 24 Occ=2.000000D+00 E=-6.138430D-01 + Vector 24 Occ=2.000000D+00 E=-6.138427D-01 MO Center= 1.3D-01, -7.2D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.218976 7 C px 85 -0.177547 10 O py - 48 -0.174141 6 C px 11 0.152602 2 C s + 57 0.218974 7 C px 85 -0.177550 10 O py + 48 -0.174139 6 C px 11 0.152601 2 C s - Vector 25 Occ=2.000000D+00 E=-5.915044D-01 + Vector 25 Occ=2.000000D+00 E=-5.915048D-01 MO Center= 1.1D-01, -2.8D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192840 13 O py 85 -0.189752 10 O py - 58 -0.183694 7 C py 94 0.176229 11 C py - 48 0.151947 6 C px + 112 -0.192840 13 O py 85 0.189750 10 O py + 58 0.183694 7 C py 94 -0.176227 11 C py + 48 -0.151947 6 C px - Vector 26 Occ=2.000000D+00 E=-5.320093D-01 + Vector 26 Occ=2.000000D+00 E=-5.320098D-01 MO Center= 1.4D-01, -1.0D+00, -1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.195212 3 C py 94 0.194625 11 C py - 13 -0.184973 2 C py 85 -0.183920 10 O py - 124 -0.161452 17 H s 6 0.151046 1 C s + 22 -0.195212 3 C py 94 -0.194626 11 C py + 13 0.184974 2 C py 85 0.183921 10 O py + 124 0.161452 17 H s 6 -0.151046 1 C s - Vector 27 Occ=2.000000D+00 E=-5.100743D-01 + Vector 27 Occ=2.000000D+00 E=-5.100744D-01 MO Center= 2.7D-01, -7.6D-01, -2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.210786 8 O s 30 0.195314 4 C px - 57 -0.191182 7 C px 111 -0.170818 13 O px - 4 -0.164909 1 C py 12 0.158879 2 C px + 69 0.210785 8 O s 30 0.195315 4 C px + 57 -0.191183 7 C px 111 -0.170818 13 O px + 4 -0.164908 1 C py 12 0.158880 2 C px - Vector 28 Occ=2.000000D+00 E=-4.988875D-01 + Vector 28 Occ=2.000000D+00 E=-4.988870D-01 MO Center= 4.8D-01, 2.1D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.286526 12 C py 41 0.217253 5 C pz - 76 0.209636 9 O py 40 -0.199334 5 C py - 105 0.173342 12 C s 78 -0.169085 9 O s - 101 0.168675 12 C s + 103 0.286530 12 C py 41 0.217253 5 C pz + 76 0.209633 9 O py 40 -0.199338 5 C py + 105 0.173343 12 C s 78 -0.169081 9 O s + 101 0.168674 12 C s Vector 29 Occ=2.000000D+00 E=-4.863521D-01 MO Center= 4.2D-01, -2.3D-01, -5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.203803 4 C px 51 0.164430 6 C s - 97 -0.159512 11 C px 85 -0.158014 10 O py - 126 0.157094 18 H s 102 0.153246 12 C px + 30 0.203805 4 C px 51 0.164429 6 C s + 97 -0.159512 11 C px 85 -0.158016 10 O py + 126 0.157098 18 H s 102 0.153241 12 C px - Vector 30 Occ=2.000000D+00 E=-4.731579D-01 + Vector 30 Occ=2.000000D+00 E=-4.731581D-01 MO Center= 4.1D-01, 8.5D-01, 3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.300260 9 O s 77 0.263442 9 O pz - 113 -0.231662 13 O pz 74 0.155926 9 O s + 78 0.300253 9 O s 77 0.263432 9 O pz + 113 -0.231665 13 O pz 74 0.155922 9 O s - Vector 31 Occ=2.000000D+00 E=-4.710822D-01 + Vector 31 Occ=2.000000D+00 E=-4.710825D-01 MO Center= -9.8D-01, -7.6D-01, 5.6D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.255596 8 O s 84 0.249871 10 O px - 87 0.211744 10 O s 67 -0.194095 8 O py - 66 -0.192751 8 O px 57 0.170860 7 C px - 21 0.161536 3 C px 31 -0.160498 4 C py - 3 -0.154337 1 C px 65 0.154883 8 O s + 69 0.255605 8 O s 84 0.249870 10 O px + 87 0.211744 10 O s 67 -0.194101 8 O py + 66 -0.192761 8 O px 57 0.170847 7 C px + 21 0.161530 3 C px 31 -0.160498 4 C py + 3 -0.154332 1 C px 65 0.154888 8 O s - Vector 32 Occ=2.000000D+00 E=-4.602185D-01 + Vector 32 Occ=2.000000D+00 E=-4.602183D-01 MO Center= -2.0D-01, 9.7D-01, 5.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.216254 5 C px 102 0.194110 12 C px - 75 0.165518 9 O px 69 0.158071 8 O s - 86 -0.157292 10 O pz + 39 0.216269 5 C px 102 0.194121 12 C px + 75 0.165516 9 O px 69 0.158071 8 O s + 86 -0.157271 10 O pz - Vector 33 Occ=2.000000D+00 E=-4.535178D-01 + Vector 33 Occ=2.000000D+00 E=-4.535180D-01 MO Center= -1.2D+00, 9.5D-02, 2.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.276598 11 C pz 86 0.256499 10 O pz - 68 0.254331 8 O pz 90 0.163470 10 O pz - 99 0.156571 11 C pz + 95 0.276612 11 C pz 86 0.256513 10 O pz + 68 0.254334 8 O pz 90 0.163478 10 O pz + 99 0.156577 11 C pz - Vector 34 Occ=2.000000D+00 E=-4.501939D-01 + Vector 34 Occ=2.000000D+00 E=-4.501941D-01 MO Center= 5.9D-01, -8.8D-01, -2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.230740 1 C py 12 0.227966 2 C px - 122 0.193143 16 H s 13 0.189173 2 C py - 3 0.174905 1 C px 120 -0.170393 15 H s - 49 -0.168524 6 C py + 4 0.230740 1 C py 12 0.227964 2 C px + 122 0.193143 16 H s 13 0.189175 2 C py + 3 0.174904 1 C px 120 -0.170392 15 H s + 49 -0.168523 6 C py - Vector 35 Occ=2.000000D+00 E=-4.182652D-01 + Vector 35 Occ=2.000000D+00 E=-4.182648D-01 MO Center= 5.1D-01, 2.7D+00, 1.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.328290 5 C pz 130 0.252792 20 H s - 131 0.206221 20 H s 40 0.201723 5 C py + 41 0.328292 5 C pz 130 0.252791 20 H s + 131 0.206220 20 H s 40 0.201730 5 C py 132 -0.167275 21 H s - Vector 36 Occ=2.000000D+00 E=-4.089656D-01 + Vector 36 Occ=2.000000D+00 E=-4.089653D-01 MO Center= 4.5D-01, 3.3D-02, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.271864 9 O pz 104 -0.194366 12 C pz - 113 0.195063 13 O pz 22 0.183374 3 C py - 81 0.152271 9 O pz + 77 0.271876 9 O pz 104 -0.194374 12 C pz + 113 0.195057 13 O pz 22 0.183368 3 C py + 81 0.152277 9 O pz Vector 37 Occ=2.000000D+00 E=-4.039233D-01 MO Center= -1.1D+00, 4.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.281166 8 O px 84 0.280152 10 O px - 53 -0.178979 6 C py 85 0.178052 10 O py - 87 0.178801 10 O s 97 0.174820 11 C px - 70 0.169748 8 O px 93 -0.157625 11 C px - 51 -0.153895 6 C s 88 0.151786 10 O px + 66 0.281164 8 O px 84 0.280153 10 O px + 53 -0.178980 6 C py 85 0.178055 10 O py + 87 0.178802 10 O s 97 0.174820 11 C px + 70 0.169746 8 O px 93 -0.157625 11 C px + 51 -0.153893 6 C s 88 0.151786 10 O px - Vector 38 Occ=2.000000D+00 E=-3.933447D-01 + Vector 38 Occ=2.000000D+00 E=-3.933452D-01 MO Center= 7.2D-01, 4.6D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.252328 13 O px 39 -0.235683 5 C px - 21 -0.218971 3 C px 30 0.202643 4 C px - 3 0.184729 1 C px 115 0.154427 13 O px - 128 0.151460 19 H s 75 0.150208 9 O px + 111 0.252331 13 O px 39 -0.235686 5 C px + 21 -0.218973 3 C px 30 0.202640 4 C px + 3 0.184732 1 C px 115 0.154429 13 O px + 128 0.151462 19 H s 75 0.150201 9 O px - Vector 39 Occ=2.000000D+00 E=-3.834721D-01 + Vector 39 Occ=2.000000D+00 E=-3.834722D-01 MO Center= 6.3D-01, -1.4D+00, -2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.216842 4 C py 4 0.198645 1 C py - 22 -0.194046 3 C py 13 -0.167827 2 C py - 23 0.164790 3 C pz 124 0.162718 17 H s - 14 0.161597 2 C pz 125 0.150726 17 H s + 22 -0.194044 3 C py 13 -0.167825 2 C py + 23 0.164793 3 C pz 124 0.162717 17 H s + 14 0.161600 2 C pz 125 0.150725 17 H s - Vector 40 Occ=2.000000D+00 E=-3.691652D-01 + Vector 40 Occ=2.000000D+00 E=-3.691650D-01 MO Center= 2.5D-01, 2.8D-01, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.290902 9 O px 102 0.196759 12 C px - 79 0.184177 9 O px 57 -0.180635 7 C px - 30 -0.170327 4 C px 3 -0.164825 1 C px - 21 0.159630 3 C px 39 -0.153387 5 C px + 75 0.290901 9 O px 102 0.196762 12 C px + 79 0.184177 9 O px 57 -0.180639 7 C px + 30 -0.170326 4 C px 3 -0.164826 1 C px + 21 0.159632 3 C px 39 -0.153389 5 C px - Vector 41 Occ=2.000000D+00 E=-3.638604D-01 + Vector 41 Occ=2.000000D+00 E=-3.638606D-01 MO Center= 6.5D-01, -6.1D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.272642 13 O pz 117 0.187747 13 O pz - 5 -0.185197 1 C pz 32 -0.184905 4 C pz - 112 -0.170450 13 O py 49 -0.158539 6 C py - 77 0.150185 9 O pz + 113 0.272645 13 O pz 117 0.187749 13 O pz + 5 -0.185197 1 C pz 32 -0.184908 4 C pz + 112 -0.170447 13 O py 49 -0.158537 6 C py + 77 0.150191 9 O pz - Vector 42 Occ=2.000000D+00 E=-3.252125D-01 + Vector 42 Occ=2.000000D+00 E=-3.252122D-01 MO Center= -1.7D+00, 1.7D-01, -5.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.423342 10 O pz 68 -0.369496 8 O pz - 90 0.332682 10 O pz 72 -0.260715 8 O pz - 111 0.201433 13 O px + 86 0.423362 10 O pz 68 -0.369505 8 O pz + 90 0.332697 10 O pz 72 -0.260722 8 O pz + 111 0.201402 13 O px - Vector 43 Occ=2.000000D+00 E=-3.140895D-01 + Vector 43 Occ=2.000000D+00 E=-3.140883D-01 MO Center= 3.3D-01, 7.7D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.429096 13 O px 75 -0.343540 9 O px - 115 0.317763 13 O px 79 -0.242838 9 O px - 86 -0.204692 10 O pz 90 -0.150193 10 O pz + 111 0.429115 13 O px 75 -0.343553 9 O px + 115 0.317779 13 O px 79 -0.242849 9 O px + 86 -0.204665 10 O pz 90 -0.150172 10 O pz - Vector 44 Occ=2.000000D+00 E=-2.885365D-01 + Vector 44 Occ=2.000000D+00 E=-2.885363D-01 MO Center= -1.8D+00, -1.9D-01, 3.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.438575 8 O py 71 0.289284 8 O py - 66 -0.279511 8 O px 76 -0.264933 9 O py - 51 0.253903 6 C s 85 0.205155 10 O py - 98 0.200985 11 C py 89 0.197080 10 O py - 87 -0.174616 10 O s 70 -0.173013 8 O px + 67 0.438607 8 O py 71 0.289306 8 O py + 66 -0.279535 8 O px 76 -0.264865 9 O py + 51 0.253916 6 C s 85 0.205173 10 O py + 98 0.200997 11 C py 89 0.197097 10 O py + 87 -0.174628 10 O s 70 -0.173028 8 O px - Vector 45 Occ=2.000000D+00 E=-2.846746D-01 + Vector 45 Occ=2.000000D+00 E=-2.846737D-01 MO Center= -1.4D-01, 9.8D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.484916 9 O py 80 0.315151 9 O py - 67 0.232782 8 O py 42 -0.202037 5 C s - 114 0.183621 13 O s 71 0.157806 8 O py - 107 0.153869 12 C py + 76 0.484956 9 O py 80 0.315176 9 O py + 67 0.232721 8 O py 42 -0.202050 5 C s + 114 0.183643 13 O s 71 0.157766 8 O py + 107 0.153886 12 C py - Vector 46 Occ=2.000000D+00 E=-2.732574D-01 + Vector 46 Occ=2.000000D+00 E=-2.732578D-01 MO Center= 3.8D-01, -1.4D+00, -1.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.317142 6 C pz 32 -0.288416 4 C pz - 14 -0.235152 2 C pz 54 0.230419 6 C pz - 5 0.227990 1 C pz 68 -0.220282 8 O pz - 36 -0.204929 4 C pz 18 -0.163923 2 C pz - 72 -0.161076 8 O pz + 50 -0.317144 6 C pz 32 0.288417 4 C pz + 14 0.235154 2 C pz 54 -0.230422 6 C pz + 5 -0.227993 1 C pz 68 0.220283 8 O pz + 36 0.204930 4 C pz 18 0.163925 2 C pz + 72 0.161077 8 O pz - Vector 47 Occ=2.000000D+00 E=-2.605694D-01 + Vector 47 Occ=2.000000D+00 E=-2.605703D-01 MO Center= 7.5D-01, -9.3D-01, -3.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.293028 3 C pz 59 -0.288176 7 C pz - 113 0.245753 13 O pz 14 -0.222034 2 C pz - 27 0.212304 3 C pz 117 0.200293 13 O pz - 5 0.195708 1 C pz 63 -0.174019 7 C pz - 18 -0.169148 2 C pz + 23 0.293027 3 C pz 59 -0.288176 7 C pz + 113 0.245754 13 O pz 14 -0.222032 2 C pz + 27 0.212304 3 C pz 117 0.200294 13 O pz + 5 0.195706 1 C pz 63 -0.174019 7 C pz + 18 -0.169146 2 C pz - Vector 48 Occ=0.000000D+00 E=-6.439231D-02 + Vector 48 Occ=0.000000D+00 E=-6.439253D-02 MO Center= -4.0D-01, -1.0D+00, -7.7D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.327174 11 C pz 36 0.318081 4 C pz - 54 0.277095 6 C pz 32 0.274717 4 C pz - 68 -0.271853 8 O pz 72 -0.261345 8 O pz - 9 -0.251524 1 C pz 99 0.245909 11 C pz - 59 -0.232283 7 C pz 63 -0.230453 7 C pz + 95 0.327176 11 C pz 36 0.318083 4 C pz + 54 0.277099 6 C pz 32 0.274719 4 C pz + 68 -0.271855 8 O pz 72 -0.261348 8 O pz + 9 -0.251523 1 C pz 99 0.245909 11 C pz + 59 -0.232282 7 C pz 63 -0.230451 7 C pz - Vector 49 Occ=0.000000D+00 E=-2.009336D-02 + Vector 49 Occ=0.000000D+00 E=-2.009332D-02 MO Center= 7.8D-01, -6.0D-01, 8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.379424 2 C pz 9 0.368710 1 C pz - 27 -0.332919 3 C pz 63 -0.299301 7 C pz - 102 0.292642 12 C px 14 0.286399 2 C pz - 5 0.279853 1 C pz 59 -0.281213 7 C pz - 106 0.258085 12 C px 23 -0.250090 3 C pz + 18 0.379425 2 C pz 9 0.368712 1 C pz + 27 -0.332925 3 C pz 63 -0.299308 7 C pz + 102 0.292633 12 C px 14 0.286400 2 C pz + 5 0.279855 1 C pz 59 -0.281219 7 C pz + 106 0.258076 12 C px 23 -0.250094 3 C pz - Vector 50 Occ=0.000000D+00 E=-4.950665D-03 + Vector 50 Occ=0.000000D+00 E=-4.951781D-03 MO Center= 5.5D-01, 1.1D+00, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.475286 12 C px 106 0.401348 12 C px - 79 -0.336966 9 O px 129 0.336240 19 H s - 75 -0.332215 9 O px 133 -0.253690 21 H s - 27 0.237539 3 C pz 63 0.235528 7 C pz - 15 0.215666 2 C s 9 -0.210972 1 C pz + 102 0.475298 12 C px 106 0.401357 12 C px + 79 -0.336973 9 O px 129 0.336243 19 H s + 75 -0.332222 9 O px 133 -0.253684 21 H s + 27 0.237530 3 C pz 63 0.235520 7 C pz + 15 0.215667 2 C s 9 -0.210968 1 C pz Vector 51 Occ=0.000000D+00 E= 3.922481D-02 MO Center= -2.7D-01, -1.2D+00, -1.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.448723 4 C pz 95 -0.437773 11 C pz - 99 -0.422530 11 C pz 27 -0.327431 3 C pz - 54 0.325531 6 C pz 18 -0.310494 2 C pz - 32 0.289048 4 C pz 72 0.271451 8 O pz - 50 0.259569 6 C pz 68 0.249990 8 O pz + 36 0.448726 4 C pz 95 -0.437779 11 C pz + 99 -0.422537 11 C pz 27 -0.327434 3 C pz + 54 0.325524 6 C pz 18 -0.310495 2 C pz + 32 0.289049 4 C pz 72 0.271454 8 O pz + 50 0.259567 6 C pz 68 0.249993 8 O pz - Vector 52 Occ=0.000000D+00 E= 5.900344D-02 + Vector 52 Occ=0.000000D+00 E= 5.900358D-02 MO Center= -2.5D+00, 1.1D+00, -2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.323206 14 H s 87 -0.823608 10 O s - 96 0.507256 11 C s 52 0.443968 6 C px - 88 0.437746 10 O px 42 -0.382695 5 C s - 129 0.377985 19 H s 60 -0.372200 7 C s + 119 1.323206 14 H s 87 -0.823609 10 O s + 96 0.507258 11 C s 52 0.443968 6 C px + 88 0.437745 10 O px 42 -0.382697 5 C s + 129 0.377991 19 H s 60 -0.372207 7 C s 84 0.273046 10 O px 51 -0.270550 6 C s - Vector 53 Occ=0.000000D+00 E= 8.468644D-02 + Vector 53 Occ=0.000000D+00 E= 8.468608D-02 MO Center= 1.4D+00, -1.3D+00, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 0.966196 18 H s 123 0.824621 16 H s - 33 -0.804723 4 C s 125 0.737214 17 H s - 24 -0.665459 3 C s 42 0.559382 5 C s - 121 0.499203 15 H s 15 -0.474552 2 C s - 114 0.460627 13 O s 6 -0.438423 1 C s + 127 0.966201 18 H s 123 0.824627 16 H s + 33 -0.804726 4 C s 125 0.737213 17 H s + 24 -0.665457 3 C s 42 0.559375 5 C s + 121 0.499198 15 H s 15 -0.474555 2 C s + 114 0.460624 13 O s 6 -0.438420 1 C s - Vector 54 Occ=0.000000D+00 E= 1.114541D-01 + Vector 54 Occ=0.000000D+00 E= 1.114542D-01 MO Center= 5.5D-01, 2.7D+00, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.113792 5 C s 133 -1.071076 21 H s - 131 -0.996727 20 H s 129 -0.855671 19 H s - 105 -0.634688 12 C s 114 0.458518 13 O s - 125 -0.420642 17 H s 123 -0.392107 16 H s - 119 0.367799 14 H s 127 -0.334177 18 H s + 42 2.113788 5 C s 133 -1.071056 21 H s + 131 -0.996734 20 H s 129 -0.855671 19 H s + 105 -0.634700 12 C s 114 0.458530 13 O s + 125 -0.420644 17 H s 123 -0.392105 16 H s + 119 0.367802 14 H s 127 -0.334178 18 H s - Vector 55 Occ=0.000000D+00 E= 1.284223D-01 + Vector 55 Occ=0.000000D+00 E= 1.284221D-01 MO Center= 7.8D-01, 2.6D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.026545 17 H s 133 -0.876739 21 H s - 24 -0.716013 3 C s 45 -0.712335 5 C pz - 129 -0.691377 19 H s 114 -0.576689 13 O s - 131 0.533190 20 H s 42 0.517400 5 C s - 26 0.492405 3 C py 127 0.453327 18 H s + 125 1.026547 17 H s 133 -0.876758 21 H s + 24 -0.716023 3 C s 45 -0.712335 5 C pz + 129 -0.691366 19 H s 114 -0.576680 13 O s + 131 0.533170 20 H s 42 0.517419 5 C s + 26 0.492405 3 C py 127 0.453318 18 H s - Vector 56 Occ=0.000000D+00 E= 1.409543D-01 + Vector 56 Occ=0.000000D+00 E= 1.409541D-01 MO Center= 1.1D+00, -1.3D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 1.257937 16 H s 24 0.997052 3 C s - 121 -0.949948 15 H s 15 -0.926297 2 C s - 125 -0.829664 17 H s 33 -0.654930 4 C s - 127 0.638791 18 H s 7 -0.590910 1 C px - 6 0.587695 1 C s 16 -0.474650 2 C px + 123 1.257928 16 H s 24 0.997052 3 C s + 121 -0.949950 15 H s 15 -0.926295 2 C s + 125 -0.829666 17 H s 33 -0.654935 4 C s + 127 0.638804 18 H s 7 -0.590907 1 C px + 6 0.587713 1 C s 16 -0.474647 2 C px - Vector 57 Occ=0.000000D+00 E= 1.509844D-01 + Vector 57 Occ=0.000000D+00 E= 1.509841D-01 MO Center= 4.5D-01, -8.8D-01, -2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.720826 12 C s 131 -0.551191 20 H s - 33 0.528414 4 C s 54 0.519191 6 C pz - 127 -0.520505 18 H s 9 -0.478247 1 C pz - 44 0.445967 5 C py 121 0.430235 15 H s - 27 0.423605 3 C pz 6 -0.416251 1 C s + 105 0.720817 12 C s 131 -0.551173 20 H s + 33 0.528397 4 C s 54 0.519196 6 C pz + 127 -0.520493 18 H s 9 -0.478248 1 C pz + 44 0.445955 5 C py 121 0.430209 15 H s + 27 0.423610 3 C pz 6 -0.416220 1 C s - Vector 58 Occ=0.000000D+00 E= 1.582089D-01 + Vector 58 Occ=0.000000D+00 E= 1.582086D-01 MO Center= 6.7D-01, 1.6D+00, -2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.303976 20 H s 133 -0.974868 21 H s - 6 -0.677117 1 C s 45 -0.638924 5 C pz - 127 -0.631045 18 H s 121 0.627799 15 H s - 96 0.624063 11 C s 44 -0.613883 5 C py - 43 0.588800 5 C px 15 -0.569557 2 C s + 131 1.303975 20 H s 133 -0.974888 21 H s + 6 -0.677101 1 C s 45 -0.638966 5 C pz + 127 -0.631020 18 H s 121 0.627789 15 H s + 96 0.624066 11 C s 44 -0.613892 5 C py + 43 0.588762 5 C px 15 -0.569551 2 C s - Vector 59 Occ=0.000000D+00 E= 1.673577D-01 + Vector 59 Occ=0.000000D+00 E= 1.673573D-01 MO Center= 1.8D+00, -2.4D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.464872 18 H s 123 -1.163096 16 H s - 129 0.991074 19 H s 16 0.966768 2 C px - 34 -0.955315 4 C px 33 -0.890416 4 C s - 6 0.859967 1 C s 43 0.769923 5 C px - 125 -0.692788 17 H s 133 -0.650722 21 H s + 127 1.464922 18 H s 123 -1.163152 16 H s + 129 0.991008 19 H s 16 0.966814 2 C px + 34 -0.955351 4 C px 33 -0.890458 4 C s + 6 0.859985 1 C s 43 0.769872 5 C px + 125 -0.692830 17 H s 133 -0.650657 21 H s - Vector 60 Occ=0.000000D+00 E= 1.728690D-01 + Vector 60 Occ=0.000000D+00 E= 1.728692D-01 MO Center= 6.4D-01, 1.8D+00, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 1.168688 19 H s 133 -0.934922 21 H s - 43 0.921797 5 C px 123 0.829740 16 H s - 131 -0.736636 20 H s 16 -0.644479 2 C px - 105 0.632878 12 C s 127 -0.607430 18 H s - 44 0.604076 5 C py 125 0.586000 17 H s + 129 1.168735 19 H s 133 -0.934961 21 H s + 43 0.921864 5 C px 123 0.829663 16 H s + 131 -0.736645 20 H s 16 -0.644417 2 C px + 105 0.632865 12 C s 127 -0.607347 18 H s + 44 0.604059 5 C py 125 0.585964 17 H s Vector 61 Occ=0.000000D+00 E= 1.836592D-01 MO Center= 3.4D-03, -1.5D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.433628 15 H s 125 -1.135493 17 H s - 15 -1.054418 2 C s 60 0.985943 7 C s - 105 0.979419 12 C s 24 0.912079 3 C s - 8 0.782869 1 C py 26 -0.780582 3 C py - 7 0.699542 1 C px 35 0.674618 4 C py + 121 1.433654 15 H s 125 -1.135477 17 H s + 15 -1.054417 2 C s 60 0.985949 7 C s + 105 0.979399 12 C s 24 0.912076 3 C s + 8 0.782875 1 C py 26 -0.780569 3 C py + 7 0.699548 1 C px 35 0.674613 4 C py - Vector 62 Occ=0.000000D+00 E= 2.147659D-01 + Vector 62 Occ=0.000000D+00 E= 2.147666D-01 MO Center= -9.3D-01, -7.9D-03, -2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.993484 11 C s 6 1.215534 1 C s - 105 1.105463 12 C s 52 0.875016 6 C px - 33 -0.783653 4 C s 121 -0.779626 15 H s - 51 -0.595526 6 C s 89 0.575523 10 O py - 87 -0.542683 10 O s 25 0.503758 3 C px + 96 1.993513 11 C s 6 1.215534 1 C s + 105 1.105431 12 C s 52 0.875003 6 C px + 33 -0.783668 4 C s 121 -0.779593 15 H s + 51 -0.595556 6 C s 89 0.575535 10 O py + 87 -0.542691 10 O s 25 0.503766 3 C px - Vector 63 Occ=0.000000D+00 E= 2.279539D-01 + Vector 63 Occ=0.000000D+00 E= 2.279541D-01 MO Center= 5.3D-02, 1.3D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.970816 12 C s 42 -1.292933 5 C s - 96 -1.014317 11 C s 44 0.998547 5 C py - 24 -0.842001 3 C s 45 -0.712987 5 C pz - 107 0.699384 12 C py 60 -0.632961 7 C s - 51 0.590435 6 C s 15 0.545669 2 C s + 105 1.970867 12 C s 42 -1.292946 5 C s + 96 -1.014258 11 C s 44 0.998568 5 C py + 24 -0.842004 3 C s 45 -0.713000 5 C pz + 107 0.699392 12 C py 60 -0.632951 7 C s + 51 0.590397 6 C s 15 0.545692 2 C s - Vector 64 Occ=0.000000D+00 E= 2.407404D-01 + Vector 64 Occ=0.000000D+00 E= 2.407400D-01 MO Center= 1.3D-01, -7.2D-01, -7.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.148947 7 C s 33 -1.038932 4 C s - 16 0.986710 2 C px 51 -0.988892 6 C s - 26 0.941496 3 C py 125 0.832180 17 H s - 62 -0.731292 7 C py 17 -0.678802 2 C py - 98 -0.657351 11 C py 69 -0.596257 8 O s + 60 2.148951 7 C s 33 -1.038945 4 C s + 16 0.986712 2 C px 51 -0.988900 6 C s + 26 0.941499 3 C py 125 0.832180 17 H s + 62 -0.731290 7 C py 17 -0.678813 2 C py + 98 -0.657364 11 C py 69 -0.596259 8 O s - Vector 65 Occ=0.000000D+00 E= 2.690341D-01 + Vector 65 Occ=0.000000D+00 E= 2.690344D-01 MO Center= 4.1D-01, 1.2D+00, 8.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.560652 12 C py 42 -1.439259 5 C s - 44 1.013889 5 C py 6 0.739153 1 C s - 53 0.739082 6 C py 78 0.721485 9 O s - 8 0.676217 1 C py 24 0.667192 3 C s - 45 -0.622300 5 C pz 108 -0.608598 12 C pz + 107 -1.560647 12 C py 42 1.439267 5 C s + 44 -1.013892 5 C py 6 -0.739173 1 C s + 53 -0.739096 6 C py 78 -0.721505 9 O s + 8 -0.676205 1 C py 24 -0.667204 3 C s + 45 0.622277 5 C pz 108 0.608618 12 C pz - Vector 66 Occ=0.000000D+00 E= 2.806494D-01 + Vector 66 Occ=0.000000D+00 E= 2.806492D-01 MO Center= 1.5D-02, -1.2D+00, 4.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 1.986909 4 C s 6 -1.479548 1 C s - 25 -1.411049 3 C px 96 1.121551 11 C s - 17 1.008286 2 C py 34 -0.981993 4 C px - 69 -0.893476 8 O s 97 -0.868164 11 C px - 51 0.793236 6 C s 7 -0.620145 1 C px + 33 1.986912 4 C s 6 -1.479537 1 C s + 25 -1.411041 3 C px 96 1.121551 11 C s + 17 1.008286 2 C py 34 -0.981995 4 C px + 69 -0.893459 8 O s 97 -0.868145 11 C px + 51 0.793244 6 C s 7 -0.620156 1 C px - Vector 67 Occ=0.000000D+00 E= 3.121283D-01 + Vector 67 Occ=0.000000D+00 E= 3.121278D-01 MO Center= 6.0D-01, -3.5D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.303934 3 C s 108 1.526269 12 C pz - 78 -1.333619 9 O s 7 -1.261790 1 C px - 53 1.126256 6 C py 8 1.091690 1 C py - 26 1.014679 3 C py 34 0.921957 4 C px - 35 0.885085 4 C py 60 -0.837758 7 C s + 24 2.304090 3 C s 108 1.526147 12 C pz + 78 -1.333510 9 O s 7 -1.261912 1 C px + 53 1.126161 6 C py 8 1.091588 1 C py + 26 1.014749 3 C py 34 0.921962 4 C px + 35 0.885298 4 C py 60 -0.837724 7 C s - Vector 68 Occ=0.000000D+00 E= 3.157938D-01 + Vector 68 Occ=0.000000D+00 E= 3.157942D-01 MO Center= 7.4D-01, -1.1D+00, -1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.492736 2 C s 35 -1.543594 4 C py - 6 1.209338 1 C s 24 -1.150060 3 C s - 97 -1.121506 11 C px 16 -0.995205 2 C px - 61 -0.980632 7 C px 52 -0.938806 6 C px - 51 -0.906977 6 C s 8 0.880162 1 C py + 15 2.492660 2 C s 35 -1.543472 4 C py + 6 1.209352 1 C s 24 -1.149716 3 C s + 97 -1.121626 11 C px 16 -0.995255 2 C px + 61 -0.980646 7 C px 52 -0.938834 6 C px + 51 -0.907081 6 C s 8 0.880383 1 C py - Vector 69 Occ=0.000000D+00 E= 3.374474D-01 + Vector 69 Occ=0.000000D+00 E= 3.374478D-01 MO Center= 4.0D-01, 2.6D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.210665 7 C s 108 1.878488 12 C pz - 51 1.599268 6 C s 8 -1.527176 1 C py - 53 -1.479771 6 C py 78 -1.273592 9 O s - 6 -1.096444 1 C s 24 -1.003702 3 C s - 17 -0.939220 2 C py 116 0.894208 13 O py + 60 2.210669 7 C s 108 1.878541 12 C pz + 51 1.599204 6 C s 8 -1.527118 1 C py + 53 -1.479733 6 C py 78 -1.273621 9 O s + 6 -1.096392 1 C s 24 -1.003725 3 C s + 17 -0.939225 2 C py 116 0.894226 13 O py - Vector 70 Occ=0.000000D+00 E= 3.595784D-01 + Vector 70 Occ=0.000000D+00 E= 3.595785D-01 MO Center= -3.5D-01, -6.7D-01, -7.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.904728 6 C s 97 -2.018964 11 C px - 33 -1.671090 4 C s 52 -1.475263 6 C px - 17 -1.438728 2 C py 96 -1.410096 11 C s - 61 1.129055 7 C px 53 0.892776 6 C py - 35 -0.675029 4 C py 69 -0.622296 8 O s + 51 2.904724 6 C s 97 -2.018946 11 C px + 33 -1.671084 4 C s 52 -1.475262 6 C px + 17 -1.438716 2 C py 96 -1.410098 11 C s + 61 1.129052 7 C px 53 0.892747 6 C py + 35 -0.675011 4 C py 69 -0.622275 8 O s - Vector 71 Occ=0.000000D+00 E= 3.943700D-01 + Vector 71 Occ=0.000000D+00 E= 3.943688D-01 MO Center= 1.8D-01, -1.1D+00, -3.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.269583 1 C s 60 -2.178098 7 C s - 25 1.976853 3 C px 51 1.959109 6 C s - 98 -1.351307 11 C py 35 1.295968 4 C py - 69 -1.290055 8 O s 52 1.277553 6 C px - 61 1.179399 7 C px 15 -1.081296 2 C s + 6 2.269592 1 C s 60 -2.178101 7 C s + 25 1.976854 3 C px 51 1.959116 6 C s + 98 -1.351330 11 C py 35 1.295942 4 C py + 69 -1.290067 8 O s 52 1.277532 6 C px + 61 1.179402 7 C px 15 -1.081268 2 C s - Vector 72 Occ=0.000000D+00 E= 4.921366D-01 + Vector 72 Occ=0.000000D+00 E= 4.921361D-01 MO Center= 2.6D-01, -1.1D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.439749 1 C s 53 2.329173 6 C py - 15 -2.283253 2 C s 24 -2.014491 3 C s - 33 1.997100 4 C s 8 1.748382 1 C py - 16 1.693855 2 C px 34 -1.676499 4 C px - 62 -1.659318 7 C py 26 -1.493587 3 C py + 6 2.439788 1 C s 53 2.329207 6 C py + 15 -2.283289 2 C s 24 -2.014521 3 C s + 33 1.997117 4 C s 8 1.748408 1 C py + 16 1.693880 2 C px 34 -1.676528 4 C px + 62 -1.659320 7 C py 26 -1.493612 3 C py - Vector 73 Occ=0.000000D+00 E= 4.988706D-01 + Vector 73 Occ=0.000000D+00 E= 4.988703D-01 MO Center= 3.4D-01, -5.1D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.160143 6 C py 6 2.012689 1 C s - 15 -1.848785 2 C s 8 1.684844 1 C py - 24 -1.674066 3 C s 61 1.667128 7 C px - 34 -1.639379 4 C px 33 1.562636 4 C s - 16 1.489184 2 C px 26 -1.316029 3 C py + 53 2.160106 6 C py 6 2.012613 1 C s + 15 -1.848715 2 C s 8 1.684812 1 C py + 24 -1.674004 3 C s 61 1.667147 7 C px + 34 -1.639335 4 C px 33 1.562556 4 C s + 16 1.489149 2 C px 26 -1.315987 3 C py - Vector 74 Occ=0.000000D+00 E= 5.118458D-01 + Vector 74 Occ=0.000000D+00 E= 5.118449D-01 MO Center= 2.3D-01, 2.3D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.500036 6 C px 6 -1.319716 1 C s - 33 -1.297493 4 C s 15 1.199839 2 C s - 60 -1.187385 7 C s 7 -1.164503 1 C px - 24 1.161530 3 C s 35 -1.109716 4 C py - 62 1.061791 7 C py 61 0.888228 7 C px + 52 1.499985 6 C px 6 -1.319795 1 C s + 33 -1.297535 4 C s 15 1.199906 2 C s + 60 -1.187382 7 C s 7 -1.164487 1 C px + 24 1.161578 3 C s 35 -1.109683 4 C py + 62 1.061784 7 C py 61 0.888121 7 C px ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855080.nova/nwch_aspirin-5855080.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -34431,13 +34440,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02571014 y = -0.01496361 z = 0.08636019 + x = -0.02570712 y = -0.01496707 z = 0.08635090 moments of inertia (a.u.) ------------------ - 2475.732422637549 83.268188592004 64.101937431346 - 83.268188592004 1589.506758948174 -42.677859127261 - 64.101937431346 -42.677859127261 3662.866544156505 + 2475.736476448963 83.248102475503 64.082095218323 + 83.248102475503 1589.515856255285 -42.679383010736 + 64.082095218323 -42.679383010736 3662.883022910786 Multipole analysis of the density --------------------------------- @@ -34446,22 +34455,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000 - 1 1 0 0 0.673701 -0.376037 -0.376037 1.425775 - 1 0 1 0 0.239523 -0.493830 -0.493830 1.227183 - 1 0 0 1 -0.795900 -3.552521 -3.552521 6.309143 + 1 1 0 0 0.673668 -0.376181 -0.376181 1.426031 + 1 0 1 0 0.239525 -0.493683 -0.493683 1.226891 + 1 0 0 1 -0.795875 -3.552120 -3.552120 6.308364 - 2 2 0 0 -51.894025 -399.668201 -399.668201 747.442378 - 2 1 1 0 -6.465596 24.764362 24.764362 -55.994321 - 2 1 0 1 0.510298 18.445852 18.445852 -36.381406 - 2 0 2 0 -44.683356 -659.547136 -659.547136 1274.410915 - 2 0 1 1 -2.815139 -6.086936 -6.086936 9.358734 - 2 0 0 2 -60.404388 -83.199058 -83.199058 105.993728 + 2 2 0 0 -51.894108 -399.670986 -399.670986 747.447864 + 2 1 1 0 -6.465731 24.759154 24.759154 -55.984040 + 2 1 0 1 0.509957 18.440584 18.440584 -36.371211 + 2 0 2 0 -44.683493 -659.548675 -659.548675 1274.413858 + 2 0 1 1 -2.815274 -6.087338 -6.087338 9.359402 + 2 0 0 2 -60.404372 -83.198523 -83.198523 105.992674 Parallel integral file used 507 records with 0 large values Line search: - step= 1.00 grad=-4.9D-07 hess= 3.4D-07 energy= -648.495694 mode=accept + step= 1.00 grad=-4.9D-07 hess= 3.3D-07 energy= -648.495694 mode=accept new step= 1.00 predicted energy= -648.495694 -------- @@ -34476,27 +34485,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32747783 -2.30960018 0.20404873 - 2 C 6.0000 1.99180027 -0.87604421 -0.36565823 - 3 C 6.0000 0.89712278 -2.97057173 0.15885513 - 4 C 6.0000 2.06282071 -2.25055627 -0.13244408 - 5 C 6.0000 0.44350479 3.47791069 -0.27670058 - 6 C 6.0000 -0.42574643 -0.92413895 -0.03838254 - 7 C 6.0000 0.76183078 -0.21765818 -0.31661416 - 8 O 8.0000 -2.80233273 -1.00915619 0.31756719 - 9 O 8.0000 0.40425545 1.84628238 1.54398782 - 10 O 8.0000 -1.89719897 0.97522158 -0.32261291 - 11 C 6.0000 -1.79133504 -0.35901076 0.01487145 - 12 C 6.0000 0.52565848 2.12444333 0.35723991 - 13 O 8.0000 0.78498866 1.15640933 -0.62958603 - 14 H 1.0000 -2.83835901 1.24384975 -0.24404863 - 15 H 1.0000 -1.24359192 -2.84481595 0.42343210 - 16 H 1.0000 2.87769383 -0.29455748 -0.59018758 - 17 H 1.0000 0.94413370 -4.03740941 0.34620046 - 18 H 1.0000 3.02278751 -2.75418962 -0.17240256 - 19 H 1.0000 -0.45272984 3.52092555 -0.90431475 - 20 H 1.0000 0.38992326 4.24375597 0.49714205 - 21 H 1.0000 1.30785965 3.65313923 -0.92330855 + 1 C 6.0000 -0.32748164 -2.30960526 0.20404436 + 2 C 6.0000 1.99179215 -0.87603704 -0.36564894 + 3 C 6.0000 0.89712358 -2.97057002 0.15886310 + 4 C 6.0000 2.06281920 -2.25054781 -0.13242802 + 5 C 6.0000 0.44351261 3.47791537 -0.27670037 + 6 C 6.0000 -0.42575532 -0.92414479 -0.03839206 + 7 C 6.0000 0.76181977 -0.21765657 -0.31661733 + 8 O 8.0000 -2.80234753 -1.00918310 0.31750951 + 9 O 8.0000 0.40433089 1.84629043 1.54399133 + 10 O 8.0000 -1.89721109 0.97521693 -0.32259806 + 11 C 6.0000 -1.79134789 -0.35902459 0.01484901 + 12 C 6.0000 0.52568655 2.12444734 0.35723360 + 13 O 8.0000 0.78496627 1.15640874 -0.62959680 + 14 H 1.0000 -2.83837342 1.24383662 -0.24403902 + 15 H 1.0000 -1.24359551 -2.84482593 0.42341895 + 16 H 1.0000 2.87768509 -0.29454788 -0.59017196 + 17 H 1.0000 0.94413885 -4.03740702 0.34621213 + 18 H 1.0000 3.02278993 -2.75417442 -0.17237727 + 19 H 1.0000 -0.45276574 3.52094562 -0.90425004 + 20 H 1.0000 0.38999492 4.24376132 0.49714684 + 21 H 1.0000 1.30782641 3.65313094 -0.92336474 Atomic Mass ----------- @@ -34506,13 +34515,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.6080674714 + Effective nuclear repulsion energy (a.u.) 778.6071300638 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.4257745482 1.2271829873 6.3091427302 + 1.4260306180 1.2268914323 6.3083643620 NWChem DFT Module @@ -34525,7 +34534,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The DFT is already converged - Total DFT energy = -648.495694155010 + Total DFT energy = -648.495694167443 @@ -34546,39 +34555,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.618843 -4.364511 0.385596 0.000006 -0.000034 0.000083 - 2 C 3.763957 -1.655484 -0.690994 0.000010 -0.000009 0.000076 - 3 C 1.695316 -5.613567 0.300193 -0.000039 0.000012 0.000002 - 4 C 3.898166 -4.252935 -0.250283 0.000023 0.000023 -0.000077 - 5 C 0.838103 6.572298 -0.522888 -0.000033 -0.000012 0.000026 - 6 C -0.804544 -1.746369 -0.072532 0.000007 0.000041 -0.000065 - 7 C 1.439651 -0.411314 -0.598314 0.000000 -0.000020 0.000028 - 8 O -5.295641 -1.907029 0.600115 0.000027 0.000026 0.000005 - 9 O 0.763932 3.488968 2.917714 0.000023 -0.000003 0.000003 - 10 O -3.585186 1.842902 -0.609650 0.000002 0.000030 0.000017 - 11 C -3.385132 -0.678432 0.028103 -0.000056 -0.000066 0.000013 - 12 C 0.993350 4.014616 0.675086 -0.000051 0.000025 0.000003 - 13 O 1.483413 2.185297 -1.189745 0.000023 -0.000006 -0.000015 - 14 H -5.363721 2.350535 -0.461185 0.000009 -0.000005 -0.000023 - 15 H -2.350048 -5.375923 0.800171 0.000004 0.000008 -0.000020 - 16 H 5.438053 -0.556633 -1.115293 -0.000005 0.000001 -0.000056 - 17 H 1.784154 -7.629597 0.654224 0.000013 -0.000009 -0.000031 - 18 H 5.712240 -5.204664 -0.325794 0.000001 -0.000009 0.000046 - 19 H -0.855535 6.653585 -1.708907 0.000003 -0.000002 -0.000011 - 20 H 0.736848 8.019536 0.939462 0.000020 0.000007 -0.000006 - 21 H 2.471496 6.903432 -1.744800 0.000012 0.000001 0.000001 + 1 C -0.618851 -4.364521 0.385588 0.000006 -0.000035 0.000084 + 2 C 3.763941 -1.655470 -0.690976 0.000010 -0.000010 0.000076 + 3 C 1.695318 -5.613563 0.300208 -0.000038 0.000012 0.000002 + 4 C 3.898163 -4.252919 -0.250253 0.000023 0.000024 -0.000076 + 5 C 0.838117 6.572307 -0.522888 -0.000033 -0.000012 0.000026 + 6 C -0.804561 -1.746380 -0.072550 0.000007 0.000041 -0.000065 + 7 C 1.439631 -0.411311 -0.598320 0.000002 -0.000018 0.000027 + 8 O -5.295669 -1.907080 0.600006 0.000027 0.000026 0.000004 + 9 O 0.764075 3.488983 2.917721 0.000023 -0.000004 0.000008 + 10 O -3.585209 1.842893 -0.609622 0.000002 0.000030 0.000017 + 11 C -3.385157 -0.678458 0.028061 -0.000058 -0.000067 0.000013 + 12 C 0.993404 4.014623 0.675074 -0.000050 0.000026 -0.000004 + 13 O 1.483371 2.185296 -1.189765 0.000022 -0.000006 -0.000014 + 14 H -5.363748 2.350510 -0.461167 0.000009 -0.000005 -0.000022 + 15 H -2.350055 -5.375941 0.800146 0.000004 0.000008 -0.000020 + 16 H 5.438036 -0.556615 -1.115263 -0.000006 0.000000 -0.000056 + 17 H 1.784164 -7.629593 0.654246 0.000013 -0.000009 -0.000031 + 18 H 5.712245 -5.204635 -0.325746 0.000001 -0.000009 0.000046 + 19 H -0.855603 6.653622 -1.708785 0.000003 -0.000002 -0.000010 + 20 H 0.736984 8.019546 0.939471 0.000020 0.000008 -0.000006 + 21 H 2.471434 6.903416 -1.744906 0.000012 0.000001 0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 17.58 | + | CPU | 0.07 | 15.76 | ---------------------------------------- - | WALL | 0.07 | 17.58 | + | WALL | 0.08 | 15.76 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -648.49569416 -1.6D-07 0.00003 0.00001 0.00064 0.00170 2527.6 +@ 26 -648.49569417 -1.6D-07 0.00003 0.00001 0.00063 0.00172 2504.0 ok ok ok ok @@ -34607,82 +34616,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47886 0.00001 16 Stretch 7 13 1.40945 0.00001 17 Stretch 8 11 1.23953 -0.00003 - 18 Stretch 9 12 1.22494 0.00000 + 18 Stretch 9 12 1.22495 0.00001 19 Stretch 10 11 1.38032 0.00003 20 Stretch 10 14 0.98189 -0.00001 21 Stretch 12 13 1.40647 0.00003 - 22 Bend 1 3 4 119.64823 0.00001 - 23 Bend 1 3 17 119.97741 0.00001 - 24 Bend 1 6 7 117.88658 -0.00000 - 25 Bend 1 6 11 115.70062 0.00000 - 26 Bend 2 4 3 119.90230 -0.00000 - 27 Bend 2 4 18 119.73565 0.00001 - 28 Bend 2 7 6 120.85593 0.00001 - 29 Bend 2 7 13 115.94569 -0.00000 - 30 Bend 3 1 6 121.48009 -0.00001 - 31 Bend 3 1 15 121.04821 0.00001 - 32 Bend 3 4 18 120.36111 -0.00001 - 33 Bend 4 2 7 120.22161 0.00000 - 34 Bend 4 2 16 121.43889 0.00000 - 35 Bend 4 3 17 120.37418 -0.00001 - 36 Bend 5 12 9 127.60455 0.00000 - 37 Bend 5 12 13 109.59156 -0.00000 + 22 Bend 1 3 4 119.64819 0.00001 + 23 Bend 1 3 17 119.97739 0.00001 + 24 Bend 1 6 7 117.88668 -0.00000 + 25 Bend 1 6 11 115.70057 0.00000 + 26 Bend 2 4 3 119.90233 -0.00000 + 27 Bend 2 4 18 119.73558 0.00001 + 28 Bend 2 7 6 120.85579 0.00001 + 29 Bend 2 7 13 115.94599 -0.00000 + 30 Bend 3 1 6 121.48005 -0.00001 + 31 Bend 3 1 15 121.04824 0.00001 + 32 Bend 3 4 18 120.36115 -0.00001 + 33 Bend 4 2 7 120.22170 0.00000 + 34 Bend 4 2 16 121.43876 0.00000 + 35 Bend 4 3 17 120.37424 -0.00001 + 36 Bend 5 12 9 127.60423 0.00000 + 37 Bend 5 12 13 109.59196 -0.00000 38 Bend 6 1 15 117.47116 0.00000 - 39 Bend 6 7 13 123.11334 -0.00001 - 40 Bend 6 11 8 124.16070 0.00001 - 41 Bend 6 11 10 115.55608 -0.00002 - 42 Bend 7 2 16 118.33930 -0.00000 - 43 Bend 7 6 11 126.41005 0.00000 - 44 Bend 7 13 12 120.80806 0.00000 - 45 Bend 8 11 10 120.27494 0.00001 - 46 Bend 9 12 13 122.80185 -0.00000 - 47 Bend 11 10 14 108.56607 0.00000 - 48 Bend 12 5 19 108.85627 0.00000 - 49 Bend 12 5 20 109.71356 0.00001 - 50 Bend 12 5 21 110.60509 -0.00001 - 51 Bend 19 5 20 109.82017 0.00000 - 52 Bend 19 5 21 107.56156 -0.00000 - 53 Bend 20 5 21 110.24462 -0.00001 - 54 Torsion 1 3 4 2 0.46380 -0.00000 - 55 Torsion 1 3 4 18 -179.88889 -0.00001 - 56 Torsion 1 6 7 2 0.76720 0.00000 - 57 Torsion 1 6 7 13 177.27636 -0.00000 - 58 Torsion 1 6 11 8 3.69342 0.00000 - 59 Torsion 1 6 11 10 -175.25873 0.00000 - 60 Torsion 2 4 3 17 -179.68968 -0.00001 - 61 Torsion 2 7 6 11 -178.60125 0.00000 - 62 Torsion 2 7 13 12 -111.86607 -0.00000 - 63 Torsion 3 1 6 7 -0.64689 -0.00001 - 64 Torsion 3 1 6 11 178.78905 -0.00001 - 65 Torsion 3 4 2 7 -0.34303 -0.00000 - 66 Torsion 3 4 2 16 179.82359 0.00001 - 67 Torsion 4 2 7 6 -0.28526 0.00000 - 68 Torsion 4 2 7 13 -177.03389 0.00001 - 69 Torsion 4 3 1 6 0.04018 0.00001 - 70 Torsion 4 3 1 15 179.76483 -0.00001 - 71 Torsion 5 12 13 7 -172.88297 -0.00000 + 39 Bend 6 7 13 123.11317 -0.00001 + 40 Bend 6 11 8 124.16065 0.00001 + 41 Bend 6 11 10 115.55609 -0.00002 + 42 Bend 7 2 16 118.33934 -0.00000 + 43 Bend 7 6 11 126.41001 0.00000 + 44 Bend 7 13 12 120.80813 0.00000 + 45 Bend 8 11 10 120.27498 0.00001 + 46 Bend 9 12 13 122.80178 -0.00000 + 47 Bend 11 10 14 108.56588 0.00000 + 48 Bend 12 5 19 108.85621 0.00000 + 49 Bend 12 5 20 109.71354 0.00001 + 50 Bend 12 5 21 110.60513 -0.00001 + 51 Bend 19 5 20 109.81997 0.00000 + 52 Bend 19 5 21 107.56185 -0.00000 + 53 Bend 20 5 21 110.24458 -0.00001 + 54 Torsion 1 3 4 2 0.46368 -0.00000 + 55 Torsion 1 3 4 18 -179.88888 -0.00001 + 56 Torsion 1 6 7 2 0.76715 0.00000 + 57 Torsion 1 6 7 13 177.27614 -0.00000 + 58 Torsion 1 6 11 8 3.69174 0.00000 + 59 Torsion 1 6 11 10 -175.26075 0.00000 + 60 Torsion 2 4 3 17 -179.68978 -0.00001 + 61 Torsion 2 7 6 11 -178.60124 0.00000 + 62 Torsion 2 7 13 12 -111.86294 -0.00000 + 63 Torsion 3 1 6 7 -0.64683 -0.00001 + 64 Torsion 3 1 6 11 178.78906 -0.00001 + 65 Torsion 3 4 2 7 -0.34290 -0.00000 + 66 Torsion 3 4 2 16 179.82358 0.00001 + 67 Torsion 4 2 7 6 -0.28531 0.00000 + 68 Torsion 4 2 7 13 -177.03377 0.00001 + 69 Torsion 4 3 1 6 0.04020 0.00001 + 70 Torsion 4 3 1 15 179.76468 -0.00001 + 71 Torsion 5 12 13 7 -172.88329 -0.00000 72 Torsion 6 1 3 17 -179.80696 0.00001 - 73 Torsion 6 7 2 16 179.55322 -0.00001 - 74 Torsion 6 7 13 12 71.46640 0.00000 - 75 Torsion 6 11 10 14 -179.41878 -0.00001 - 76 Torsion 7 2 4 18 -179.99257 0.00000 - 77 Torsion 7 6 1 15 179.61899 0.00000 - 78 Torsion 7 6 11 8 -176.92607 0.00000 - 79 Torsion 7 6 11 10 4.12178 0.00000 - 80 Torsion 7 13 12 9 7.60047 0.00001 - 81 Torsion 8 11 10 14 1.58520 -0.00001 - 82 Torsion 9 12 5 19 -112.41553 -0.00001 - 83 Torsion 9 12 5 20 7.78180 0.00000 - 84 Torsion 9 12 5 21 129.61262 -0.00001 - 85 Torsion 11 6 1 15 -0.94507 0.00000 - 86 Torsion 11 6 7 13 -2.09210 -0.00000 - 87 Torsion 13 7 2 16 2.80459 -0.00001 - 88 Torsion 13 12 5 19 68.09739 0.00000 - 89 Torsion 13 12 5 20 -171.70529 0.00001 - 90 Torsion 13 12 5 21 -49.87447 0.00000 - 91 Torsion 15 1 3 17 -0.08231 -0.00000 - 92 Torsion 16 2 4 18 0.17405 0.00002 - 93 Torsion 17 3 4 18 -0.04236 -0.00001 + 73 Torsion 6 7 2 16 179.55330 -0.00001 + 74 Torsion 6 7 13 12 71.46970 0.00000 + 75 Torsion 6 11 10 14 -179.41837 -0.00001 + 76 Torsion 7 2 4 18 -179.99256 0.00000 + 77 Torsion 7 6 1 15 179.61922 0.00000 + 78 Torsion 7 6 11 8 -176.92781 0.00000 + 79 Torsion 7 6 11 10 4.11970 0.00000 + 80 Torsion 7 13 12 9 7.60000 0.00001 + 81 Torsion 8 11 10 14 1.58529 -0.00001 + 82 Torsion 9 12 5 19 -112.41369 -0.00001 + 83 Torsion 9 12 5 20 7.78334 0.00000 + 84 Torsion 9 12 5 21 129.61413 -0.00001 + 85 Torsion 11 6 1 15 -0.94490 0.00000 + 86 Torsion 11 6 7 13 -2.09226 -0.00000 + 87 Torsion 13 7 2 16 2.80484 -0.00001 + 88 Torsion 13 12 5 19 68.09907 0.00000 + 89 Torsion 13 12 5 20 -171.70390 0.00001 + 90 Torsion 13 12 5 21 -49.87312 0.00000 + 91 Torsion 15 1 3 17 -0.08248 -0.00000 + 92 Torsion 16 2 4 18 0.17393 0.00002 + 93 Torsion 17 3 4 18 -0.04234 -0.00001 ---------------------- @@ -34692,7 +34701,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -648.49569416 -1.6D-07 0.00003 0.00001 0.00064 0.00170 2527.6 +@ 26 -648.49569417 -1.6D-07 0.00003 0.00001 0.00063 0.00172 2504.0 ok ok ok ok @@ -34721,82 +34730,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47886 0.00001 16 Stretch 7 13 1.40945 0.00001 17 Stretch 8 11 1.23953 -0.00003 - 18 Stretch 9 12 1.22494 0.00000 + 18 Stretch 9 12 1.22495 0.00001 19 Stretch 10 11 1.38032 0.00003 20 Stretch 10 14 0.98189 -0.00001 21 Stretch 12 13 1.40647 0.00003 - 22 Bend 1 3 4 119.64823 0.00001 - 23 Bend 1 3 17 119.97741 0.00001 - 24 Bend 1 6 7 117.88658 -0.00000 - 25 Bend 1 6 11 115.70062 0.00000 - 26 Bend 2 4 3 119.90230 -0.00000 - 27 Bend 2 4 18 119.73565 0.00001 - 28 Bend 2 7 6 120.85593 0.00001 - 29 Bend 2 7 13 115.94569 -0.00000 - 30 Bend 3 1 6 121.48009 -0.00001 - 31 Bend 3 1 15 121.04821 0.00001 - 32 Bend 3 4 18 120.36111 -0.00001 - 33 Bend 4 2 7 120.22161 0.00000 - 34 Bend 4 2 16 121.43889 0.00000 - 35 Bend 4 3 17 120.37418 -0.00001 - 36 Bend 5 12 9 127.60455 0.00000 - 37 Bend 5 12 13 109.59156 -0.00000 + 22 Bend 1 3 4 119.64819 0.00001 + 23 Bend 1 3 17 119.97739 0.00001 + 24 Bend 1 6 7 117.88668 -0.00000 + 25 Bend 1 6 11 115.70057 0.00000 + 26 Bend 2 4 3 119.90233 -0.00000 + 27 Bend 2 4 18 119.73558 0.00001 + 28 Bend 2 7 6 120.85579 0.00001 + 29 Bend 2 7 13 115.94599 -0.00000 + 30 Bend 3 1 6 121.48005 -0.00001 + 31 Bend 3 1 15 121.04824 0.00001 + 32 Bend 3 4 18 120.36115 -0.00001 + 33 Bend 4 2 7 120.22170 0.00000 + 34 Bend 4 2 16 121.43876 0.00000 + 35 Bend 4 3 17 120.37424 -0.00001 + 36 Bend 5 12 9 127.60423 0.00000 + 37 Bend 5 12 13 109.59196 -0.00000 38 Bend 6 1 15 117.47116 0.00000 - 39 Bend 6 7 13 123.11334 -0.00001 - 40 Bend 6 11 8 124.16070 0.00001 - 41 Bend 6 11 10 115.55608 -0.00002 - 42 Bend 7 2 16 118.33930 -0.00000 - 43 Bend 7 6 11 126.41005 0.00000 - 44 Bend 7 13 12 120.80806 0.00000 - 45 Bend 8 11 10 120.27494 0.00001 - 46 Bend 9 12 13 122.80185 -0.00000 - 47 Bend 11 10 14 108.56607 0.00000 - 48 Bend 12 5 19 108.85627 0.00000 - 49 Bend 12 5 20 109.71356 0.00001 - 50 Bend 12 5 21 110.60509 -0.00001 - 51 Bend 19 5 20 109.82017 0.00000 - 52 Bend 19 5 21 107.56156 -0.00000 - 53 Bend 20 5 21 110.24462 -0.00001 - 54 Torsion 1 3 4 2 0.46380 -0.00000 - 55 Torsion 1 3 4 18 -179.88889 -0.00001 - 56 Torsion 1 6 7 2 0.76720 0.00000 - 57 Torsion 1 6 7 13 177.27636 -0.00000 - 58 Torsion 1 6 11 8 3.69342 0.00000 - 59 Torsion 1 6 11 10 -175.25873 0.00000 - 60 Torsion 2 4 3 17 -179.68968 -0.00001 - 61 Torsion 2 7 6 11 -178.60125 0.00000 - 62 Torsion 2 7 13 12 -111.86607 -0.00000 - 63 Torsion 3 1 6 7 -0.64689 -0.00001 - 64 Torsion 3 1 6 11 178.78905 -0.00001 - 65 Torsion 3 4 2 7 -0.34303 -0.00000 - 66 Torsion 3 4 2 16 179.82359 0.00001 - 67 Torsion 4 2 7 6 -0.28526 0.00000 - 68 Torsion 4 2 7 13 -177.03389 0.00001 - 69 Torsion 4 3 1 6 0.04018 0.00001 - 70 Torsion 4 3 1 15 179.76483 -0.00001 - 71 Torsion 5 12 13 7 -172.88297 -0.00000 + 39 Bend 6 7 13 123.11317 -0.00001 + 40 Bend 6 11 8 124.16065 0.00001 + 41 Bend 6 11 10 115.55609 -0.00002 + 42 Bend 7 2 16 118.33934 -0.00000 + 43 Bend 7 6 11 126.41001 0.00000 + 44 Bend 7 13 12 120.80813 0.00000 + 45 Bend 8 11 10 120.27498 0.00001 + 46 Bend 9 12 13 122.80178 -0.00000 + 47 Bend 11 10 14 108.56588 0.00000 + 48 Bend 12 5 19 108.85621 0.00000 + 49 Bend 12 5 20 109.71354 0.00001 + 50 Bend 12 5 21 110.60513 -0.00001 + 51 Bend 19 5 20 109.81997 0.00000 + 52 Bend 19 5 21 107.56185 -0.00000 + 53 Bend 20 5 21 110.24458 -0.00001 + 54 Torsion 1 3 4 2 0.46368 -0.00000 + 55 Torsion 1 3 4 18 -179.88888 -0.00001 + 56 Torsion 1 6 7 2 0.76715 0.00000 + 57 Torsion 1 6 7 13 177.27614 -0.00000 + 58 Torsion 1 6 11 8 3.69174 0.00000 + 59 Torsion 1 6 11 10 -175.26075 0.00000 + 60 Torsion 2 4 3 17 -179.68978 -0.00001 + 61 Torsion 2 7 6 11 -178.60124 0.00000 + 62 Torsion 2 7 13 12 -111.86294 -0.00000 + 63 Torsion 3 1 6 7 -0.64683 -0.00001 + 64 Torsion 3 1 6 11 178.78906 -0.00001 + 65 Torsion 3 4 2 7 -0.34290 -0.00000 + 66 Torsion 3 4 2 16 179.82358 0.00001 + 67 Torsion 4 2 7 6 -0.28531 0.00000 + 68 Torsion 4 2 7 13 -177.03377 0.00001 + 69 Torsion 4 3 1 6 0.04020 0.00001 + 70 Torsion 4 3 1 15 179.76468 -0.00001 + 71 Torsion 5 12 13 7 -172.88329 -0.00000 72 Torsion 6 1 3 17 -179.80696 0.00001 - 73 Torsion 6 7 2 16 179.55322 -0.00001 - 74 Torsion 6 7 13 12 71.46640 0.00000 - 75 Torsion 6 11 10 14 -179.41878 -0.00001 - 76 Torsion 7 2 4 18 -179.99257 0.00000 - 77 Torsion 7 6 1 15 179.61899 0.00000 - 78 Torsion 7 6 11 8 -176.92607 0.00000 - 79 Torsion 7 6 11 10 4.12178 0.00000 - 80 Torsion 7 13 12 9 7.60047 0.00001 - 81 Torsion 8 11 10 14 1.58520 -0.00001 - 82 Torsion 9 12 5 19 -112.41553 -0.00001 - 83 Torsion 9 12 5 20 7.78180 0.00000 - 84 Torsion 9 12 5 21 129.61262 -0.00001 - 85 Torsion 11 6 1 15 -0.94507 0.00000 - 86 Torsion 11 6 7 13 -2.09210 -0.00000 - 87 Torsion 13 7 2 16 2.80459 -0.00001 - 88 Torsion 13 12 5 19 68.09739 0.00000 - 89 Torsion 13 12 5 20 -171.70529 0.00001 - 90 Torsion 13 12 5 21 -49.87447 0.00000 - 91 Torsion 15 1 3 17 -0.08231 -0.00000 - 92 Torsion 16 2 4 18 0.17405 0.00002 - 93 Torsion 17 3 4 18 -0.04236 -0.00001 + 73 Torsion 6 7 2 16 179.55330 -0.00001 + 74 Torsion 6 7 13 12 71.46970 0.00000 + 75 Torsion 6 11 10 14 -179.41837 -0.00001 + 76 Torsion 7 2 4 18 -179.99256 0.00000 + 77 Torsion 7 6 1 15 179.61922 0.00000 + 78 Torsion 7 6 11 8 -176.92781 0.00000 + 79 Torsion 7 6 11 10 4.11970 0.00000 + 80 Torsion 7 13 12 9 7.60000 0.00001 + 81 Torsion 8 11 10 14 1.58529 -0.00001 + 82 Torsion 9 12 5 19 -112.41369 -0.00001 + 83 Torsion 9 12 5 20 7.78334 0.00000 + 84 Torsion 9 12 5 21 129.61413 -0.00001 + 85 Torsion 11 6 1 15 -0.94490 0.00000 + 86 Torsion 11 6 7 13 -2.09226 -0.00000 + 87 Torsion 13 7 2 16 2.80484 -0.00001 + 88 Torsion 13 12 5 19 68.09907 0.00000 + 89 Torsion 13 12 5 20 -171.70390 0.00001 + 90 Torsion 13 12 5 21 -49.87312 0.00000 + 91 Torsion 15 1 3 17 -0.08248 -0.00000 + 92 Torsion 16 2 4 18 0.17393 0.00002 + 93 Torsion 17 3 4 18 -0.04234 -0.00001 @@ -34807,27 +34816,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32747783 -2.30960018 0.20404873 - 2 C 6.0000 1.99180027 -0.87604421 -0.36565823 - 3 C 6.0000 0.89712278 -2.97057173 0.15885513 - 4 C 6.0000 2.06282071 -2.25055627 -0.13244408 - 5 C 6.0000 0.44350479 3.47791069 -0.27670058 - 6 C 6.0000 -0.42574643 -0.92413895 -0.03838254 - 7 C 6.0000 0.76183078 -0.21765818 -0.31661416 - 8 O 8.0000 -2.80233273 -1.00915619 0.31756719 - 9 O 8.0000 0.40425545 1.84628238 1.54398782 - 10 O 8.0000 -1.89719897 0.97522158 -0.32261291 - 11 C 6.0000 -1.79133504 -0.35901076 0.01487145 - 12 C 6.0000 0.52565848 2.12444333 0.35723991 - 13 O 8.0000 0.78498866 1.15640933 -0.62958603 - 14 H 1.0000 -2.83835901 1.24384975 -0.24404863 - 15 H 1.0000 -1.24359192 -2.84481595 0.42343210 - 16 H 1.0000 2.87769383 -0.29455748 -0.59018758 - 17 H 1.0000 0.94413370 -4.03740941 0.34620046 - 18 H 1.0000 3.02278751 -2.75418962 -0.17240256 - 19 H 1.0000 -0.45272984 3.52092555 -0.90431475 - 20 H 1.0000 0.38992326 4.24375597 0.49714205 - 21 H 1.0000 1.30785965 3.65313923 -0.92330855 + 1 C 6.0000 -0.32748164 -2.30960526 0.20404436 + 2 C 6.0000 1.99179215 -0.87603704 -0.36564894 + 3 C 6.0000 0.89712358 -2.97057002 0.15886310 + 4 C 6.0000 2.06281920 -2.25054781 -0.13242802 + 5 C 6.0000 0.44351261 3.47791537 -0.27670037 + 6 C 6.0000 -0.42575532 -0.92414479 -0.03839206 + 7 C 6.0000 0.76181977 -0.21765657 -0.31661733 + 8 O 8.0000 -2.80234753 -1.00918310 0.31750951 + 9 O 8.0000 0.40433089 1.84629043 1.54399133 + 10 O 8.0000 -1.89721109 0.97521693 -0.32259806 + 11 C 6.0000 -1.79134789 -0.35902459 0.01484901 + 12 C 6.0000 0.52568655 2.12444734 0.35723360 + 13 O 8.0000 0.78496627 1.15640874 -0.62959680 + 14 H 1.0000 -2.83837342 1.24383662 -0.24403902 + 15 H 1.0000 -1.24359551 -2.84482593 0.42341895 + 16 H 1.0000 2.87768509 -0.29454788 -0.59017196 + 17 H 1.0000 0.94413885 -4.03740702 0.34621213 + 18 H 1.0000 3.02278993 -2.75417442 -0.17237727 + 19 H 1.0000 -0.45276574 3.52094562 -0.90425004 + 20 H 1.0000 0.38999492 4.24376132 0.49714684 + 21 H 1.0000 1.30782641 3.65313094 -0.92336474 Atomic Mass ----------- @@ -34837,13 +34846,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 778.6080674714 + Effective nuclear repulsion energy (a.u.) 778.6071300638 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.4257745482 1.2271829873 6.3091427302 + 1.4260306180 1.2268914323 6.3083643620 Final and change from initial internal coordinates @@ -34867,7 +34876,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 Stretch 3 4 1.40076 0.00750 8 Stretch 3 17 1.08418 -0.00328 9 Stretch 4 18 1.08479 -0.00234 - 10 Stretch 5 12 1.49683 -0.00248 + 10 Stretch 5 12 1.49683 -0.00249 11 Stretch 5 19 1.09498 0.00207 12 Stretch 5 20 1.09006 -0.00447 13 Stretch 5 21 1.09358 0.00115 @@ -34875,82 +34884,82 @@ rate(mb/s): 0.00e+00 0.00e+00 15 Stretch 6 11 1.47886 -0.00613 16 Stretch 7 13 1.40945 0.01251 17 Stretch 8 11 1.23953 0.02066 - 18 Stretch 9 12 1.22494 0.00089 + 18 Stretch 9 12 1.22495 0.00089 19 Stretch 10 11 1.38032 0.03650 20 Stretch 10 14 0.98189 0.00127 21 Stretch 12 13 1.40647 0.01647 - 22 Bend 1 3 4 119.64823 -0.42818 - 23 Bend 1 3 17 119.97741 0.11641 - 24 Bend 1 6 7 117.88658 -0.41050 - 25 Bend 1 6 11 115.70062 -0.82359 - 26 Bend 2 4 3 119.90230 0.00680 - 27 Bend 2 4 18 119.73565 -0.32399 - 28 Bend 2 7 6 120.85593 -0.11766 - 29 Bend 2 7 13 115.94569 -0.33332 - 30 Bend 3 1 6 121.48009 0.64672 - 31 Bend 3 1 15 121.04821 2.07682 - 32 Bend 3 4 18 120.36111 0.31643 - 33 Bend 4 2 7 120.22161 0.31574 - 34 Bend 4 2 16 121.43889 1.60799 - 35 Bend 4 3 17 120.37418 0.31164 - 36 Bend 5 12 9 127.60455 3.25985 - 37 Bend 5 12 13 109.59156 0.83277 - 38 Bend 6 1 15 117.47116 -2.72393 - 39 Bend 6 7 13 123.11334 0.41655 - 40 Bend 6 11 8 124.16070 -0.85924 - 41 Bend 6 11 10 115.55608 0.57545 - 42 Bend 7 2 16 118.33930 -1.92225 - 43 Bend 7 6 11 126.41005 1.23273 - 44 Bend 7 13 12 120.80806 8.28545 - 45 Bend 8 11 10 120.27494 0.27991 - 46 Bend 9 12 13 122.80185 -4.09311 - 47 Bend 11 10 14 108.56607 5.42228 - 48 Bend 12 5 19 108.85627 -1.03173 - 49 Bend 12 5 20 109.71356 0.41631 - 50 Bend 12 5 21 110.60509 0.75308 - 51 Bend 19 5 20 109.82017 1.35487 - 52 Bend 19 5 21 107.56156 -3.12238 - 53 Bend 20 5 21 110.24462 1.62706 - 54 Torsion 1 3 4 2 0.46380 0.13842 - 55 Torsion 1 3 4 18 -179.88889 -0.06382 - 56 Torsion 1 6 7 2 0.76720 -0.81506 - 57 Torsion 1 6 7 13 177.27636 -1.62122 - 58 Torsion 1 6 11 8 3.69342 0.73982 - 59 Torsion 1 6 11 10 -175.25873 1.01987 - 60 Torsion 2 4 3 17 -179.68968 0.06481 - 61 Torsion 2 7 6 11 -178.60125 -0.62797 - 62 Torsion 2 7 13 12 -111.86607 -15.62267 - 63 Torsion 3 1 6 7 -0.64689 0.11052 - 64 Torsion 3 1 6 11 178.78905 -0.04752 - 65 Torsion 3 4 2 7 -0.34303 -0.83196 - 66 Torsion 3 4 2 16 179.82359 -0.19352 - 67 Torsion 4 2 7 6 -0.28526 1.18137 - 68 Torsion 4 2 7 13 -177.03389 1.91317 - 69 Torsion 4 3 1 6 0.04018 0.22532 - 70 Torsion 4 3 1 15 179.76483 0.09399 - 71 Torsion 5 12 13 7 -172.88297 4.70544 - 72 Torsion 6 1 3 17 -179.80696 0.29847 - 73 Torsion 6 7 2 16 179.55322 0.54597 - 74 Torsion 6 7 13 12 71.46640 -14.85730 - 75 Torsion 6 11 10 14 -179.41878 0.71829 - 76 Torsion 7 2 4 18 -179.99257 -0.63196 - 77 Torsion 7 6 1 15 179.61899 0.23063 - 78 Torsion 7 6 11 8 -176.92607 0.55771 - 79 Torsion 7 6 11 10 4.12178 0.83776 - 80 Torsion 7 13 12 9 7.60047 4.74848 - 81 Torsion 8 11 10 14 1.58520 0.99625 - 82 Torsion 9 12 5 19 -112.41553 8.13087 - 83 Torsion 9 12 5 20 7.78180 9.41168 - 84 Torsion 9 12 5 21 129.61262 12.16166 - 85 Torsion 11 6 1 15 -0.94507 0.07259 - 86 Torsion 11 6 7 13 -2.09210 -1.43413 - 87 Torsion 13 7 2 16 2.80459 1.27777 - 88 Torsion 13 12 5 19 68.09739 8.21721 - 89 Torsion 13 12 5 20 -171.70529 9.49802 - 90 Torsion 13 12 5 21 -49.87447 12.24800 - 91 Torsion 15 1 3 17 -0.08231 0.16713 - 92 Torsion 16 2 4 18 0.17405 0.00648 - 93 Torsion 17 3 4 18 -0.04236 -0.13742 + 22 Bend 1 3 4 119.64819 -0.42822 + 23 Bend 1 3 17 119.97739 0.11639 + 24 Bend 1 6 7 117.88668 -0.41040 + 25 Bend 1 6 11 115.70057 -0.82364 + 26 Bend 2 4 3 119.90233 0.00683 + 27 Bend 2 4 18 119.73558 -0.32406 + 28 Bend 2 7 6 120.85579 -0.11780 + 29 Bend 2 7 13 115.94599 -0.33302 + 30 Bend 3 1 6 121.48005 0.64668 + 31 Bend 3 1 15 121.04824 2.07685 + 32 Bend 3 4 18 120.36115 0.31647 + 33 Bend 4 2 7 120.22170 0.31583 + 34 Bend 4 2 16 121.43876 1.60787 + 35 Bend 4 3 17 120.37424 0.31170 + 36 Bend 5 12 9 127.60423 3.25953 + 37 Bend 5 12 13 109.59196 0.83316 + 38 Bend 6 1 15 117.47116 -2.72392 + 39 Bend 6 7 13 123.11317 0.41639 + 40 Bend 6 11 8 124.16065 -0.85929 + 41 Bend 6 11 10 115.55609 0.57547 + 42 Bend 7 2 16 118.33934 -1.92221 + 43 Bend 7 6 11 126.41001 1.23268 + 44 Bend 7 13 12 120.80813 8.28552 + 45 Bend 8 11 10 120.27498 0.27996 + 46 Bend 9 12 13 122.80178 -4.09318 + 47 Bend 11 10 14 108.56588 5.42209 + 48 Bend 12 5 19 108.85621 -1.03180 + 49 Bend 12 5 20 109.71354 0.41629 + 50 Bend 12 5 21 110.60513 0.75312 + 51 Bend 19 5 20 109.81997 1.35467 + 52 Bend 19 5 21 107.56185 -3.12209 + 53 Bend 20 5 21 110.24458 1.62702 + 54 Torsion 1 3 4 2 0.46368 0.13830 + 55 Torsion 1 3 4 18 -179.88888 -0.06382 + 56 Torsion 1 6 7 2 0.76715 -0.81510 + 57 Torsion 1 6 7 13 177.27614 -1.62143 + 58 Torsion 1 6 11 8 3.69174 0.73814 + 59 Torsion 1 6 11 10 -175.26075 1.01785 + 60 Torsion 2 4 3 17 -179.68978 0.06472 + 61 Torsion 2 7 6 11 -178.60124 -0.62796 + 62 Torsion 2 7 13 12 -111.86294 -15.61953 + 63 Torsion 3 1 6 7 -0.64683 0.11058 + 64 Torsion 3 1 6 11 178.78906 -0.04751 + 65 Torsion 3 4 2 7 -0.34290 -0.83182 + 66 Torsion 3 4 2 16 179.82358 -0.19352 + 67 Torsion 4 2 7 6 -0.28531 1.18132 + 68 Torsion 4 2 7 13 -177.03377 1.91328 + 69 Torsion 4 3 1 6 0.04020 0.22534 + 70 Torsion 4 3 1 15 179.76468 0.09384 + 71 Torsion 5 12 13 7 -172.88329 4.70511 + 72 Torsion 6 1 3 17 -179.80696 0.29846 + 73 Torsion 6 7 2 16 179.55330 0.54606 + 74 Torsion 6 7 13 12 71.46970 -14.85400 + 75 Torsion 6 11 10 14 -179.41837 0.71870 + 76 Torsion 7 2 4 18 -179.99256 -0.63195 + 77 Torsion 7 6 1 15 179.61922 0.23085 + 78 Torsion 7 6 11 8 -176.92781 0.55597 + 79 Torsion 7 6 11 10 4.11970 0.83568 + 80 Torsion 7 13 12 9 7.60000 4.74800 + 81 Torsion 8 11 10 14 1.58529 0.99633 + 82 Torsion 9 12 5 19 -112.41369 8.13271 + 83 Torsion 9 12 5 20 7.78334 9.41322 + 84 Torsion 9 12 5 21 129.61413 12.16317 + 85 Torsion 11 6 1 15 -0.94490 0.07276 + 86 Torsion 11 6 7 13 -2.09226 -1.43428 + 87 Torsion 13 7 2 16 2.80484 1.27802 + 88 Torsion 13 12 5 19 68.09907 8.21889 + 89 Torsion 13 12 5 20 -171.70390 9.49941 + 90 Torsion 13 12 5 21 -49.87312 12.24935 + 91 Torsion 15 1 3 17 -0.08248 0.16696 + 92 Torsion 16 2 4 18 0.17393 0.00635 + 93 Torsion 17 3 4 18 -0.04234 -0.13740 ============================================================================== internuclear distances @@ -34967,9 +34976,9 @@ rate(mb/s): 0.00e+00 0.00e+00 11 C | 8 O | 2.34237 | 1.23953 11 C | 10 O | 2.60842 | 1.38032 12 C | 5 C | 2.82860 | 1.49683 - 12 C | 9 O | 2.31480 | 1.22494 + 12 C | 9 O | 2.31481 | 1.22495 13 O | 7 C | 2.66347 | 1.40945 - 13 O | 12 C | 2.65785 | 1.40647 + 13 O | 12 C | 2.65784 | 1.40647 14 H | 10 O | 1.85551 | 0.98189 15 H | 1 C | 2.04741 | 1.08344 16 H | 2 C | 2.04697 | 1.08321 @@ -34977,7 +34986,7 @@ rate(mb/s): 0.00e+00 0.00e+00 18 H | 4 C | 2.04996 | 1.08479 19 H | 5 C | 2.06922 | 1.09498 20 H | 5 C | 2.05991 | 1.09006 - 21 H | 5 C | 2.06657 | 1.09358 + 21 H | 5 C | 2.06656 | 1.09358 ------------------------------------------------------------------------------ number of included internuclear distances: 21 ============================================================================== @@ -35028,7 +35037,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Task times cpu: 2496.2s wall: 2527.5s + Task times cpu: 2374.3s wall: 2503.6s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -35039,9 +35048,9 @@ rate(mb/s): 0.00e+00 0.00e+00 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3686 3686 1.04e+07 3.75e+05 5.77e+06 0 0 0 +calls: 4045 4045 1.04e+07 3.62e+05 5.73e+06 0 0 1.76e+05 number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 5.87e+09 4.99e+08 2.41e+09 0.00e+00 0.00e+00 0.00e+00 +bytes total: 5.87e+09 4.99e+08 2.40e+09 0.00e+00 0.00e+00 1.41e+06 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 5518968 bytes MA_summarize_allocated_blocks: starting scan ... @@ -35052,7 +35061,7 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 48 + maximum number of blocks 23 47 current total bytes 0 0 maximum total bytes 15432912 22519856 maximum total K-bytes 15433 22520 @@ -35081,18 +35090,20 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 2496.2s wall: 2527.6s + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 2374.3s wall: 2504.4s diff --git a/kml-nwchem-6.1/hf/.gitignore b/kml-nwchem-6.3-2013-05-28/hf/.gitignore similarity index 100% rename from kml-nwchem-6.1/hf/.gitignore rename to kml-nwchem-6.3-2013-05-28/hf/.gitignore diff --git a/kml-nwchem-6.1/hf/aspirin.nw b/kml-nwchem-6.3-2013-05-28/hf/aspirin.nw similarity index 100% rename from kml-nwchem-6.1/hf/aspirin.nw rename to kml-nwchem-6.3-2013-05-28/hf/aspirin.nw diff --git a/kml-nwchem-6.1/hf/aspirin.out b/kml-nwchem-6.3-2013-05-28/hf/nwch_aspirin.out similarity index 80% rename from kml-nwchem-6.1/hf/aspirin.out rename to kml-nwchem-6.3-2013-05-28/hf/nwch_aspirin.out index 1a4c033..d8db706 100644 --- a/kml-nwchem-6.1/hf/aspirin.out +++ b/kml-nwchem-6.3-2013-05-28/hf/nwch_aspirin.out @@ -1,9 +1,11 @@ argument 1 = aspirin.nw + argument 2 = -scr + argument 3 = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova - Northwest Computational Chemistry Package (NWChem) 6.1 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -11,7 +13,7 @@ Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -36,19 +38,21 @@ Job information --------------- - hostname = fwnc7111 - program = nwchem - date = Fri Jan 3 22:51:48 2014 + hostname = wn449 + program = /usr/local/nwchem/gcc-4.8.1/6.3/bin/nwchem + date = Sun Jan 5 18:52:15 2014 - compiled = Wed_Dec_26_00:12:44_2012 - source = /build/nwchem-HcVZSE/nwchem-6.1 - nwchem branch = 6.1 - input = aspirin.nw - prefix = molecule. - data base = ./molecule.db - status = startup - nproc = 1 - time left = -1s + compiled = Wed_Oct_09_11:35:07_2013 + source = /home/franek/aplikacje/old/nwchem-6.3-src.2013-05-28 + nwchem branch = 6.3 + nwchem revision = 24277 + ga revision = 10379 + input = aspirin.nw + prefix = molecule. + data base = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.db + status = startup + nproc = 1 + time left = -1s @@ -66,8 +70,8 @@ Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/langner/qmspeedtest/kml-nwchem-6.1/hf + 0 scratch = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova @@ -339,6 +343,9 @@ + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -545,7 +552,7 @@ charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -560,7 +567,7 @@ - Forming initial guess at 1.1s + Forming initial guess at 0.9s Superposition of Atomic Density Guess @@ -578,7 +585,7 @@ LUMO = -0.026177 - Starting SCF solution at 4.2s + Starting SCF solution at 3.4s @@ -591,10 +598,10 @@ ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12940 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.994D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -602,22 +609,22 @@ iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.3658386142 2.06D+00 3.07D-01 13.0 - 2 -644.6212777197 6.42D-01 6.66D-02 14.0 - 3 -644.6605866273 6.01D-02 1.05D-02 15.4 - 4 -644.6612047661 1.85D-03 3.46D-04 17.5 - 5 -644.6612051859 7.10D-06 2.27D-06 20.3 + 1 -644.3658386142 2.06D+00 3.07D-01 11.6 + 2 -644.6212777197 6.42D-01 6.66D-02 12.4 + 3 -644.6605866274 6.01D-02 1.05D-02 13.6 + 4 -644.6612047660 1.85D-03 3.46D-04 15.6 + 5 -644.6612051859 7.10D-06 2.27D-06 18.3 Final RHF results ------------------ - Total SCF energy = -644.661205185865 - One-electron energy = -2434.035975932339 - Two-electron energy = 1006.713548970520 + Total SCF energy = -644.661205185871 + One-electron energy = -2434.035975932345 + Two-electron energy = 1006.713548970519 Nuclear repulsion energy = 782.661221775955 - Time for solution = 17.0s + Time for solution = 15.6s Final eigenvalues @@ -721,8 +728,8 @@ MO Center= 5.5D-01, -1.1D+00, -1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.245670 6 C s 29 -0.240549 4 C s - 51 0.165165 6 C s 33 -0.164295 4 C s + 47 -0.245670 6 C s 29 0.240549 4 C s + 51 -0.165165 6 C s 33 0.164295 4 C s Vector 20 Occ=2.000000D+00 E=-1.057213D+00 MO Center= 6.0D-01, 2.7D-01, -1.2D-01, r^2= 6.5D+00 @@ -898,10 +905,10 @@ MO Center= 3.1D-01, -8.8D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.198296 10 O pz 5 -0.185154 1 C pz - 32 -0.179398 4 C pz 113 0.175968 13 O pz - 50 -0.165978 6 C pz 90 0.160505 10 O pz - 59 -0.157442 7 C pz + 86 -0.198296 10 O pz 5 0.185154 1 C pz + 32 0.179398 4 C pz 113 -0.175968 13 O pz + 50 0.165978 6 C pz 90 -0.160505 10 O pz + 59 0.157442 7 C pz Vector 42 Occ=2.000000D+00 E=-4.855091D-01 MO Center= -1.8D+00, -3.9D-01, -2.3D-02, r^2= 4.2D+00 @@ -915,9 +922,9 @@ MO Center= 1.7D-01, 9.3D-01, 3.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.378781 13 O px 75 -0.373395 9 O px - 115 0.318612 13 O px 79 -0.292425 9 O px - 67 0.206077 8 O py + 111 -0.378781 13 O px 75 0.373395 9 O px + 115 -0.318612 13 O px 79 0.292425 9 O px + 67 -0.206077 8 O py Vector 44 Occ=2.000000D+00 E=-4.668038D-01 MO Center= -1.8D+00, -4.4D-01, 1.7D-01, r^2= 4.4D+00 @@ -950,10 +957,10 @@ MO Center= 7.9D-01, -1.5D+00, -9.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.283529 7 C pz 23 -0.276367 3 C pz - 14 0.257825 2 C pz 5 -0.248587 1 C pz - 27 -0.238655 3 C pz 18 0.222198 2 C pz - 63 0.209459 7 C pz 9 -0.207316 1 C pz + 59 -0.283529 7 C pz 23 0.276367 3 C pz + 14 -0.257825 2 C pz 5 0.248587 1 C pz + 27 0.238655 3 C pz 18 -0.222198 2 C pz + 63 -0.209459 7 C pz 9 0.207316 1 C pz Vector 48 Occ=0.000000D+00 E= 7.225233D-02 MO Center= -1.5D-01, -1.2D+00, -5.4D-02, r^2= 5.0D+00 @@ -999,11 +1006,11 @@ MO Center= -6.7D-01, -8.8D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.531934 11 C pz 36 -0.493843 4 C pz - 119 -0.441324 14 H s 95 0.397213 11 C pz - 27 0.390755 3 C pz 72 -0.336895 8 O pz - 18 0.309885 2 C pz 42 0.304329 5 C s - 54 -0.288104 6 C pz 87 0.251317 10 O s + 99 -0.531934 11 C pz 36 0.493843 4 C pz + 119 0.441324 14 H s 95 -0.397213 11 C pz + 27 -0.390755 3 C pz 72 0.336895 8 O pz + 18 -0.309885 2 C pz 42 -0.304329 5 C s + 54 0.288104 6 C pz 87 -0.251317 10 O s Vector 53 Occ=0.000000D+00 E= 2.282431D-01 MO Center= 1.1D+00, -1.5D+00, -1.0D-01, r^2= 1.2D+01 @@ -1177,7 +1184,7 @@ ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -1286,14 +1293,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.17 | + | CPU | 0.07 | 12.86 | ---------------------------------------- - | WALL | 0.09 | 15.17 | + | WALL | 0.07 | 12.86 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -644.66120519 0.0D+00 0.03673 0.00776 0.00000 0.00000 54.0 +@ 0 -644.66120519 0.0D+00 0.03673 0.00776 0.00000 0.00000 33.9 @@ -1416,8 +1423,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -1432,7 +1439,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 54.2s + Forming initial guess at 34.2s Loading old vectors from job with title : @@ -1440,7 +1447,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 54.2s + Starting SCF solution at 34.2s @@ -1453,10 +1460,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12940 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.972D+06 #integrals = 2.213D+07 #direct = 0.0% #cached =100.0% @@ -1464,21 +1471,21 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6491637183 4.57D-01 5.34D-02 45.8 - 2 -644.6729144082 3.54D-02 4.21D-03 47.0 - 3 -644.6731000415 8.89D-04 2.79D-04 49.0 - 4 -644.6731002671 3.70D-06 9.57D-07 51.8 + 1 -644.6491637183 4.57D-01 5.34D-02 40.4 + 2 -644.6729144082 3.54D-02 4.21D-03 41.6 + 3 -644.6731000415 8.89D-04 2.79D-04 43.6 + 4 -644.6731002671 3.70D-06 9.57D-07 46.5 Final RHF results ------------------ - Total SCF energy = -644.673100267069 - One-electron energy = -2435.901707990017 - Two-electron energy = 1007.709541070300 - Nuclear repulsion energy = 783.519066652647 + Total SCF energy = -644.673100267060 + One-electron energy = -2435.901707989729 + Two-electron energy = 1007.709541070153 + Nuclear repulsion energy = 783.519066652516 - Time for solution = 15.7s + Time for solution = 14.9s Final eigenvalues @@ -1576,9 +1583,9 @@ aspirin MO Center= -2.3D+00, -1.4D-01, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.396018 10 O s 69 -0.381133 8 O s - 65 -0.330562 8 O s 83 0.316223 10 O s - 94 0.180658 11 C py 64 0.153472 8 O s + 87 -0.396018 10 O s 69 0.381133 8 O s + 65 0.330562 8 O s 83 -0.316223 10 O s + 94 -0.180658 11 C py 64 -0.153472 8 O s Vector 18 Occ=2.000000D+00 E=-1.192786D+00 MO Center= 6.5D-01, -1.4D+00, -7.7D-02, r^2= 2.5D+00 @@ -1592,8 +1599,8 @@ aspirin MO Center= 5.5D-01, -1.2D+00, -9.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.248577 6 C s 29 -0.240332 4 C s - 51 0.167820 6 C s 33 -0.162175 4 C s + 47 -0.248577 6 C s 29 0.240332 4 C s + 51 -0.167820 6 C s 33 0.162175 4 C s Vector 20 Occ=2.000000D+00 E=-1.062263D+00 MO Center= 6.2D-01, 1.4D-01, -1.2D-01, r^2= 6.7D+00 @@ -1636,9 +1643,9 @@ aspirin MO Center= 1.4D-01, -8.1D-03, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.196761 13 O py 58 -0.180515 7 C py - 85 -0.167808 10 O py 101 0.166459 12 C s - 94 0.152714 11 C py + 112 -0.196761 13 O py 58 0.180515 7 C py + 85 0.167808 10 O py 101 -0.166459 12 C s + 94 -0.152714 11 C py Vector 26 Occ=2.000000D+00 E=-7.348939D-01 MO Center= -6.3D-02, -7.6D-01, 5.4D-02, r^2= 7.0D+00 @@ -1740,11 +1747,11 @@ aspirin MO Center= 7.2D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.290315 13 O px 39 -0.285657 5 C px - 115 0.205464 13 O px 21 -0.189437 3 C px - 43 -0.175515 5 C px 30 0.173632 4 C px - 132 -0.160633 21 H s 3 0.159723 1 C px - 128 0.154224 19 H s + 111 -0.290315 13 O px 39 0.285657 5 C px + 115 -0.205464 13 O px 21 0.189437 3 C px + 43 0.175515 5 C px 30 -0.173632 4 C px + 132 0.160633 21 H s 3 -0.159723 1 C px + 128 -0.154224 19 H s Vector 39 Occ=2.000000D+00 E=-5.381579D-01 MO Center= 6.5D-01, -1.1D+00, -1.5D-02, r^2= 6.9D+00 @@ -1819,10 +1826,10 @@ aspirin MO Center= 7.9D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.294677 7 C pz 23 -0.291240 3 C pz - 27 -0.247986 3 C pz 14 0.246131 2 C pz - 5 -0.234989 1 C pz 18 0.211354 2 C pz - 63 0.212144 7 C pz 9 -0.196446 1 C pz + 59 -0.294677 7 C pz 23 0.291240 3 C pz + 27 0.247986 3 C pz 14 -0.246131 2 C pz + 5 0.234989 1 C pz 18 -0.211354 2 C pz + 63 -0.212144 7 C pz 9 0.196446 1 C pz Vector 48 Occ=0.000000D+00 E= 7.538467D-02 MO Center= -1.3D-01, -1.2D+00, -4.0D-02, r^2= 5.0D+00 @@ -1958,11 +1965,11 @@ aspirin MO Center= 3.5D-01, -1.1D+00, -4.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.667577 6 C pz 8 -0.632778 1 C py - 62 -0.632227 7 C py 121 -0.628014 15 H s - 15 0.556162 2 C s 24 -0.549187 3 C s - 35 -0.529657 4 C py 96 0.506336 11 C s - 114 0.494488 13 O s 18 0.490656 2 C pz + 54 -0.667577 6 C pz 8 0.632778 1 C py + 62 0.632227 7 C py 121 0.628014 15 H s + 15 -0.556162 2 C s 24 0.549187 3 C s + 35 0.529657 4 C py 96 -0.506336 11 C s + 114 -0.494488 13 O s 18 -0.490656 2 C pz Vector 62 Occ=0.000000D+00 E= 4.047471D-01 MO Center= 4.6D-01, 2.3D+00, -2.0D-01, r^2= 7.6D+00 @@ -2036,7 +2043,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=265814016 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=265814016 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -2053,9 +2060,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2436.723030832356 0.087060974746 17.673127761654 - 0.087060974746 1601.718373277241 -24.820527937051 - 17.673127761654 -24.820527937051 3662.052397701436 + 2436.723030826630 0.087060968912 17.673127758807 + 0.087060968912 1601.718373286443 -24.820527935775 + 17.673127758807 -24.820527935775 3662.052397699757 Mulliken analysis of the total density -------------------------------------- @@ -2122,7 +2129,7 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.33435356 -2.30742858 0.21767100 - 2 C 6.0000 1.91932036 -0.82788470 -0.38178049 + 2 C 6.0000 1.91932035 -0.82788470 -0.38178049 3 C 6.0000 0.90336394 -2.92297540 0.20382183 4 C 6.0000 2.03330732 -2.17897279 -0.09953704 5 C 6.0000 0.51904662 3.48259148 -0.24569828 @@ -2151,13 +2158,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 783.3009764142 + Effective nuclear repulsion energy (a.u.) 783.3009764133 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5284918972 -0.8551050275 2.9797920562 + 0.5284918959 -0.8551050270 2.9797920537 NWChem SCF Module ----------------- @@ -2174,8 +2181,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -2190,7 +2197,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 84.1s + Forming initial guess at 51.1s Loading old vectors from job with title : @@ -2198,7 +2205,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 84.2s + Starting SCF solution at 51.1s @@ -2211,10 +2218,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.978D+06 #integrals = 2.217D+07 #direct = 0.0% #cached =100.0% @@ -2222,20 +2229,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6729266931 7.80D-02 6.23D-03 61.8 - 2 -644.6736197613 6.08D-03 7.28D-04 63.2 - 3 -644.6736254609 2.50D-05 7.46D-06 66.3 + 1 -644.6729266931 7.80D-02 6.23D-03 55.8 + 2 -644.6736197613 6.08D-03 7.28D-04 57.0 + 3 -644.6736254609 2.50D-05 7.46D-06 59.8 Final RHF results ------------------ - Total SCF energy = -644.673625460912 - One-electron energy = -2435.445369605017 - Two-electron energy = 1007.470767729873 - Nuclear repulsion energy = 783.300976414232 + Total SCF energy = -644.673625460902 + One-electron energy = -2435.445369603048 + Two-electron energy = 1007.470767728850 + Nuclear repulsion energy = 783.300976413297 - Time for solution = 14.0s + Time for solution = 13.0s Final eigenvalues @@ -2335,9 +2342,9 @@ aspirin MO Center= -2.3D+00, -1.6D-01, -2.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.393099 10 O s 69 -0.385344 8 O s - 65 -0.334606 8 O s 83 0.312259 10 O s - 94 0.180093 11 C py 64 0.155312 8 O s + 87 -0.393099 10 O s 69 0.385344 8 O s + 65 0.334606 8 O s 83 -0.312259 10 O s + 94 -0.180093 11 C py 64 -0.155312 8 O s Vector 18 Occ=2.000000D+00 E=-1.191428D+00 MO Center= 6.4D-01, -1.4D+00, -7.9D-02, r^2= 2.5D+00 @@ -2351,8 +2358,8 @@ aspirin MO Center= 5.5D-01, -1.2D+00, -9.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.247999 6 C s 29 -0.240341 4 C s - 51 0.167317 6 C s 33 -0.162504 4 C s + 47 -0.247999 6 C s 29 0.240341 4 C s + 51 -0.167317 6 C s 33 0.162504 4 C s Vector 20 Occ=2.000000D+00 E=-1.061402D+00 MO Center= 6.2D-01, 1.6D-01, -1.2D-01, r^2= 6.6D+00 @@ -2395,17 +2402,17 @@ aspirin MO Center= 1.4D-01, 5.3D-04, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.192622 13 O py 58 -0.175777 7 C py - 85 -0.169543 10 O py 101 0.167786 12 C s - 94 0.152627 11 C py + 112 -0.192622 13 O py 58 0.175777 7 C py + 85 0.169543 10 O py 101 -0.167786 12 C s + 94 -0.152627 11 C py Vector 26 Occ=2.000000D+00 E=-7.340895D-01 MO Center= -8.0D-02, -7.2D-01, 5.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.201282 11 C py 85 -0.188122 10 O py - 13 -0.167865 2 C py 22 0.161479 3 C py - 48 0.150522 6 C px 78 0.150376 9 O s + 94 -0.201282 11 C py 85 0.188122 10 O py + 13 0.167865 2 C py 22 -0.161479 3 C py + 48 -0.150522 6 C px 78 -0.150376 9 O s Vector 27 Occ=2.000000D+00 E=-7.142262D-01 MO Center= -7.2D-01, -4.3D-01, 2.2D-02, r^2= 6.6D+00 @@ -2445,9 +2452,9 @@ aspirin MO Center= 4.7D-01, -4.6D-01, 1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.185231 8 O px 30 -0.182319 4 C px - 22 0.160987 3 C py 31 0.160549 4 C py - 51 -0.161096 6 C s 111 -0.159851 13 O px + 66 -0.185231 8 O px 30 0.182319 4 C px + 22 -0.160987 3 C py 31 -0.160549 4 C py + 51 0.161096 6 C s 111 0.159851 13 O px Vector 32 Occ=2.000000D+00 E=-6.439064D-01 MO Center= -1.4D+00, 1.4D-01, -7.3D-02, r^2= 4.2D+00 @@ -2501,11 +2508,11 @@ aspirin MO Center= 7.2D-01, 1.1D+00, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.293594 13 O px 39 -0.284250 5 C px - 115 0.207615 13 O px 21 -0.191776 3 C px - 30 0.174270 4 C px 43 -0.175090 5 C px - 3 0.162819 1 C px 132 -0.160967 21 H s - 128 0.152641 19 H s + 111 -0.293594 13 O px 39 0.284250 5 C px + 115 -0.207615 13 O px 21 0.191776 3 C px + 30 -0.174270 4 C px 43 0.175090 5 C px + 3 -0.162819 1 C px 132 0.160967 21 H s + 128 -0.152641 19 H s Vector 39 Occ=2.000000D+00 E=-5.372494D-01 MO Center= 6.6D-01, -1.0D+00, -1.4D-02, r^2= 7.0D+00 @@ -2580,10 +2587,10 @@ aspirin MO Center= 8.0D-01, -1.5D+00, -8.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.292708 7 C pz 23 -0.288385 3 C pz - 14 0.249410 2 C pz 27 -0.246106 3 C pz - 5 -0.238690 1 C pz 18 0.214266 2 C pz - 63 0.211664 7 C pz 9 -0.199340 1 C pz + 59 -0.292708 7 C pz 23 0.288385 3 C pz + 14 -0.249410 2 C pz 27 0.246106 3 C pz + 5 0.238690 1 C pz 18 -0.214266 2 C pz + 63 -0.211664 7 C pz 9 0.199340 1 C pz Vector 48 Occ=0.000000D+00 E= 7.484592D-02 MO Center= -1.3D-01, -1.2D+00, -4.2D-02, r^2= 5.0D+00 @@ -2629,11 +2636,11 @@ aspirin MO Center= -5.3D-01, -1.1D+00, -5.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.577181 11 C pz 36 -0.524738 4 C pz - 95 0.418356 11 C pz 27 0.400175 3 C pz - 72 -0.358844 8 O pz 18 0.352961 2 C pz - 54 -0.323384 6 C pz 68 -0.244018 8 O pz - 32 -0.223241 4 C pz 90 -0.202533 10 O pz + 99 -0.577181 11 C pz 36 0.524738 4 C pz + 95 -0.418356 11 C pz 27 -0.400175 3 C pz + 72 0.358844 8 O pz 18 -0.352961 2 C pz + 54 0.323384 6 C pz 68 0.244018 8 O pz + 32 0.223241 4 C pz 90 0.202533 10 O pz Vector 53 Occ=0.000000D+00 E= 2.325076D-01 MO Center= 1.3D+00, -1.4D+00, -9.7D-02, r^2= 1.2D+01 @@ -2659,11 +2666,11 @@ aspirin MO Center= 1.1D+00, -8.2D-01, 9.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.355962 17 H s 123 -1.288275 16 H s - 24 -1.251486 3 C s 131 0.975774 20 H s - 15 0.807456 2 C s 121 0.794118 15 H s - 26 0.635556 3 C py 45 -0.624937 5 C pz - 16 0.604864 2 C px 17 0.492287 2 C py + 125 -1.355962 17 H s 123 1.288275 16 H s + 24 1.251486 3 C s 131 -0.975774 20 H s + 15 -0.807456 2 C s 121 -0.794118 15 H s + 26 -0.635556 3 C py 45 0.624937 5 C pz + 16 -0.604864 2 C px 17 -0.492287 2 C py Vector 56 Occ=0.000000D+00 E= 2.926237D-01 MO Center= 6.6D-01, 1.2D+00, -3.2D-02, r^2= 1.4D+01 @@ -2797,7 +2804,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266338304 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266338304 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -2814,9 +2821,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2423.535036672022 0.160626891494 14.847181038533 - 0.160626891494 1611.645621654972 -20.775909598423 - 14.847181038533 -20.775909598423 3649.888402005321 + 2423.535036613281 0.160626886599 14.847181024509 + 0.160626886599 1611.645621703315 -20.775909581005 + 14.847181024509 -20.775909581005 3649.888401954251 Mulliken analysis of the total density -------------------------------------- @@ -2850,7 +2857,7 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 94.000000 + 0 0 0 0 0.000000 0.000000 94.000000 1 1 0 0 0.773844 0.000000 0.528492 1 0 1 0 0.285585 0.000000 -0.855105 @@ -2906,14 +2913,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.06 | 14.93 | + | CPU | 0.07 | 12.77 | ---------------------------------------- - | WALL | 0.07 | 14.93 | + | WALL | 0.07 | 12.77 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -644.67362546 -1.2D-02 0.02098 0.00283 0.09465 0.21978 137.8 +@ 1 -644.67362546 -1.2D-02 0.02098 0.00283 0.09465 0.21978 79.1 @@ -3034,8 +3041,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -3050,7 +3057,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 138.0s + Forming initial guess at 79.4s Loading old vectors from job with title : @@ -3058,7 +3065,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 138.1s + Starting SCF solution at 79.4s @@ -3071,10 +3078,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.985D+06 #integrals = 2.223D+07 #direct = 0.0% #cached =100.0% @@ -3082,21 +3089,21 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6640937320 3.03D-01 3.38D-02 91.1 - 2 -644.6748220690 2.28D-02 3.18D-03 92.3 - 3 -644.6749093612 2.67D-04 6.24D-05 95.0 - 4 -644.6749093757 9.64D-06 1.69D-06 97.0 + 1 -644.6640937320 3.03D-01 3.38D-02 82.1 + 2 -644.6748220690 2.28D-02 3.18D-03 83.4 + 3 -644.6749093612 2.67D-04 6.24D-05 85.7 + 4 -644.6749093757 9.64D-06 1.69D-06 87.6 Final RHF results ------------------ - Total SCF energy = -644.674909375684 - One-electron energy = -2438.047222390232 - Two-electron energy = 1008.754068731168 - Nuclear repulsion energy = 784.618244283380 + Total SCF energy = -644.674909375679 + One-electron energy = -2438.047222393027 + Two-electron energy = 1008.754068732535 + Nuclear repulsion energy = 784.618244284813 - Time for solution = 15.3s + Time for solution = 14.6s Final eigenvalues @@ -3256,17 +3263,17 @@ aspirin MO Center= 1.6D-01, -1.1D-01, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.189714 13 O py 58 -0.182445 7 C py - 85 -0.171540 10 O py 101 0.158003 12 C s - 94 0.156862 11 C py + 112 -0.189714 13 O py 58 0.182445 7 C py + 85 0.171540 10 O py 101 -0.158003 12 C s + 94 -0.156862 11 C py Vector 26 Occ=2.000000D+00 E=-7.356851D-01 MO Center= -7.0D-02, -7.9D-01, 4.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.207348 11 C py 85 -0.191379 10 O py - 13 -0.171141 2 C py 22 0.162220 3 C py - 48 0.152712 6 C px + 94 -0.207348 11 C py 85 0.191379 10 O py + 13 0.171141 2 C py 22 -0.162220 3 C py + 48 -0.152712 6 C px Vector 27 Occ=2.000000D+00 E=-7.165317D-01 MO Center= -7.3D-01, -3.9D-01, 1.4D-02, r^2= 6.5D+00 @@ -3280,10 +3287,10 @@ aspirin MO Center= 3.9D-01, 1.6D+00, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -0.224404 9 O py 78 0.225224 9 O s - 77 0.218626 9 O pz 103 -0.202446 12 C py - 101 -0.179576 12 C s 41 -0.176745 5 C pz - 105 -0.165482 12 C s 104 -0.153375 12 C pz + 76 0.224404 9 O py 78 -0.225224 9 O s + 77 -0.218626 9 O pz 103 0.202446 12 C py + 101 0.179576 12 C s 41 0.176745 5 C pz + 105 0.165482 12 C s 104 0.153375 12 C pz Vector 29 Occ=2.000000D+00 E=-6.926499D-01 MO Center= 3.1D-01, 9.6D-01, -1.4D-02, r^2= 5.8D+00 @@ -3361,10 +3368,10 @@ aspirin MO Center= 7.6D-01, 8.3D-01, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.292955 13 O px 39 -0.270491 5 C px - 115 0.209451 13 O px 21 -0.204803 3 C px - 30 0.191040 4 C px 3 0.172736 1 C px - 43 -0.165955 5 C px 132 -0.151739 21 H s + 111 -0.292955 13 O px 39 0.270491 5 C px + 115 -0.209451 13 O px 21 0.204803 3 C px + 30 -0.191040 4 C px 3 -0.172736 1 C px + 43 0.165955 5 C px 132 0.151739 21 H s Vector 39 Occ=2.000000D+00 E=-5.382387D-01 MO Center= 6.5D-01, -1.1D+00, -2.3D-02, r^2= 6.7D+00 @@ -3403,10 +3410,10 @@ aspirin MO Center= -3.7D-01, 7.0D-01, 3.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.349424 13 O px 75 -0.336274 9 O px - 115 0.298310 13 O px 67 0.282737 8 O py - 79 -0.262361 9 O px 71 0.203718 8 O py - 51 0.169665 6 C s + 111 -0.349424 13 O px 75 0.336274 9 O px + 115 -0.298310 13 O px 67 -0.282737 8 O py + 79 0.262361 9 O px 71 -0.203718 8 O py + 51 -0.169665 6 C s Vector 44 Occ=2.000000D+00 E=-4.637035D-01 MO Center= -1.3D+00, -1.3D-01, 2.8D-01, r^2= 5.5D+00 @@ -3519,11 +3526,11 @@ aspirin MO Center= 1.1D+00, -1.1D+00, 6.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.386796 17 H s 123 -1.367698 16 H s - 24 -1.306443 3 C s 131 0.910922 20 H s - 15 0.870280 2 C s 121 0.850966 15 H s - 26 0.649253 3 C py 16 0.630146 2 C px - 17 0.544699 2 C py 7 0.526490 1 C px + 125 -1.386796 17 H s 123 1.367698 16 H s + 24 1.306443 3 C s 131 -0.910922 20 H s + 15 -0.870280 2 C s 121 -0.850966 15 H s + 26 -0.649253 3 C py 16 -0.630146 2 C px + 17 -0.544699 2 C py 7 -0.526490 1 C px Vector 56 Occ=0.000000D+00 E= 2.949117D-01 MO Center= 5.9D-01, 1.6D+00, -3.4D-02, r^2= 1.4D+01 @@ -3549,11 +3556,11 @@ aspirin MO Center= 2.1D-01, 2.9D-01, -8.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.260858 17 H s 121 -1.205529 15 H s - 26 1.026415 3 C py 133 1.001398 21 H s - 43 -0.954264 5 C px 15 0.907957 2 C s - 129 -0.891542 19 H s 7 -0.815602 1 C px - 131 -0.809386 20 H s 62 0.681740 7 C py + 125 -1.260858 17 H s 121 1.205529 15 H s + 26 -1.026415 3 C py 133 -1.001398 21 H s + 43 0.954264 5 C px 15 -0.907957 2 C s + 129 0.891542 19 H s 7 0.815602 1 C px + 131 0.809386 20 H s 62 -0.681740 7 C py Vector 59 Occ=0.000000D+00 E= 3.305669D-01 MO Center= 2.2D-01, 4.8D-01, -3.0D-01, r^2= 1.5D+01 @@ -3589,11 +3596,11 @@ aspirin MO Center= 4.8D-01, 2.4D+00, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.203444 12 C s 42 -2.034689 5 C s - 44 1.656596 5 C py 107 1.529951 12 C py - 45 -1.030985 5 C pz 108 -0.704900 12 C pz - 33 -0.632397 4 C s 96 0.568732 11 C s - 17 -0.510920 2 C py 51 -0.402445 6 C s + 105 -2.203444 12 C s 42 2.034689 5 C s + 44 -1.656596 5 C py 107 -1.529951 12 C py + 45 1.030985 5 C pz 108 0.704900 12 C pz + 33 0.632397 4 C s 96 -0.568732 11 C s + 17 0.510920 2 C py 51 0.402445 6 C s Vector 63 Occ=0.000000D+00 E= 4.212411D-01 MO Center= 5.2D-01, -1.2D+00, -4.8D-02, r^2= 7.4D+00 @@ -3657,7 +3664,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266862592 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266862592 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -3674,9 +3681,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2440.999263929624 22.576249811627 28.036491945889 - 22.576249811627 1586.196498877897 -49.580280130351 - 28.036491945889 -49.580280130351 3641.164080589524 + 2440.999263904212 22.576249799671 28.036491938275 + 22.576249799671 1586.196498877679 -49.580280120446 + 28.036491938275 -49.580280120446 3641.164080573542 Mulliken analysis of the total density -------------------------------------- @@ -3772,13 +3779,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 784.4248304349 + Effective nuclear repulsion energy (a.u.) 784.4248304395 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.6206516186 0.0998485867 5.5945038610 + 0.6206516197 0.0998485894 5.5945038691 NWChem SCF Module ----------------- @@ -3795,8 +3802,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -3811,7 +3818,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 195.5s + Forming initial guess at 96.2s Loading old vectors from job with title : @@ -3819,7 +3826,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 195.6s + Starting SCF solution at 96.2s @@ -3832,10 +3839,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.983D+06 #integrals = 2.222D+07 #direct = 0.0% #cached =100.0% @@ -3843,20 +3850,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6747391729 4.09D-02 3.72D-03 106.9 - 2 -644.6749370488 1.06D-03 1.77D-04 108.5 - 3 -644.6749372626 5.26D-06 1.18D-06 111.4 + 1 -644.6747391729 4.09D-02 3.72D-03 97.2 + 2 -644.6749370488 1.06D-03 1.77D-04 98.9 + 3 -644.6749372626 5.26D-06 1.18D-06 101.8 Final RHF results ------------------ - Total SCF energy = -644.674937262607 - One-electron energy = -2437.665391251405 - Two-electron energy = 1008.565623553883 - Nuclear repulsion energy = 784.424830434915 + Total SCF energy = -644.674937262610 + One-electron energy = -2437.665391260476 + Two-electron energy = 1008.565623558342 + Nuclear repulsion energy = 784.424830439524 - Time for solution = 14.0s + Time for solution = 13.8s Final eigenvalues @@ -3970,9 +3977,9 @@ aspirin MO Center= 5.7D-01, -1.0D+00, -9.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.238621 6 C s 29 -0.237314 4 C s - 33 -0.160055 4 C s 51 0.159652 6 C s - 20 -0.154105 3 C s + 47 -0.238621 6 C s 29 0.237314 4 C s + 33 0.160055 4 C s 51 -0.159652 6 C s + 20 0.154105 3 C s Vector 20 Occ=2.000000D+00 E=-1.064589D+00 MO Center= 5.9D-01, 9.4D-02, -1.2D-01, r^2= 6.5D+00 @@ -4016,17 +4023,17 @@ aspirin MO Center= 1.5D-01, -9.9D-02, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.190187 13 O py 58 -0.181611 7 C py - 85 -0.171405 10 O py 101 0.159302 12 C s - 94 0.156390 11 C py + 112 -0.190187 13 O py 58 0.181611 7 C py + 85 0.171405 10 O py 101 -0.159302 12 C s + 94 -0.156390 11 C py Vector 26 Occ=2.000000D+00 E=-7.354657D-01 MO Center= -7.2D-02, -7.8D-01, 4.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206594 11 C py 85 -0.190959 10 O py - 13 -0.170745 2 C py 22 0.162149 3 C py - 48 0.152429 6 C px + 94 -0.206594 11 C py 85 0.190959 10 O py + 13 0.170745 2 C py 22 -0.162149 3 C py + 48 -0.152429 6 C px Vector 27 Occ=2.000000D+00 E=-7.161976D-01 MO Center= -7.3D-01, -4.0D-01, 1.4D-02, r^2= 6.5D+00 @@ -4120,10 +4127,10 @@ aspirin MO Center= 7.6D-01, 8.6D-01, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.293372 13 O px 39 -0.272359 5 C px - 115 0.209451 13 O px 21 -0.203214 3 C px - 30 0.188929 4 C px 3 0.171565 1 C px - 43 -0.167196 5 C px 132 -0.152976 21 H s + 111 -0.293372 13 O px 39 0.272359 5 C px + 115 -0.209451 13 O px 21 0.203214 3 C px + 30 -0.188929 4 C px 3 -0.171565 1 C px + 43 0.167196 5 C px 132 0.152976 21 H s Vector 39 Occ=2.000000D+00 E=-5.381080D-01 MO Center= 6.5D-01, -1.1D+00, -2.2D-02, r^2= 6.8D+00 @@ -4162,10 +4169,10 @@ aspirin MO Center= -2.5D-01, 7.5D-01, 3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.360119 13 O px 75 -0.343274 9 O px - 115 0.307038 13 O px 79 -0.267887 9 O px - 67 0.266265 8 O py 71 0.191827 8 O py - 51 0.163995 6 C s + 111 -0.360119 13 O px 75 0.343274 9 O px + 115 -0.307038 13 O px 79 0.267887 9 O px + 67 -0.266265 8 O py 71 -0.191827 8 O py + 51 -0.163995 6 C s Vector 44 Occ=2.000000D+00 E=-4.637803D-01 MO Center= -1.4D+00, -2.0D-01, 2.6D-01, r^2= 5.3D+00 @@ -4199,10 +4206,10 @@ aspirin MO Center= 7.9D-01, -1.5D+00, -8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.295598 3 C pz 59 0.296019 7 C pz - 27 -0.251905 3 C pz 14 0.241506 2 C pz - 5 -0.230608 1 C pz 63 0.215806 7 C pz - 18 0.207316 2 C pz 9 -0.193660 1 C pz + 23 0.295598 3 C pz 59 -0.296019 7 C pz + 27 0.251905 3 C pz 14 -0.241506 2 C pz + 5 0.230608 1 C pz 63 -0.215806 7 C pz + 18 -0.207316 2 C pz 9 0.193660 1 C pz Vector 48 Occ=0.000000D+00 E= 7.454946D-02 MO Center= -1.1D-01, -1.2D+00, -3.8D-02, r^2= 5.0D+00 @@ -4278,11 +4285,11 @@ aspirin MO Center= 1.1D+00, -1.1D+00, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.383443 17 H s 123 -1.359066 16 H s - 24 -1.300494 3 C s 131 0.918161 20 H s - 15 0.863063 2 C s 121 0.844793 15 H s - 26 0.647597 3 C py 16 0.627748 2 C px - 17 0.538461 2 C py 45 -0.528723 5 C pz + 125 -1.383443 17 H s 123 1.359066 16 H s + 24 1.300494 3 C s 131 -0.918161 20 H s + 15 -0.863063 2 C s 121 -0.844793 15 H s + 26 -0.647597 3 C py 16 -0.627748 2 C px + 17 -0.538461 2 C py 45 0.528723 5 C pz Vector 56 Occ=0.000000D+00 E= 2.946034D-01 MO Center= 6.0D-01, 1.5D+00, -3.3D-02, r^2= 1.4D+01 @@ -4308,11 +4315,11 @@ aspirin MO Center= 2.3D-01, 3.2D-01, -8.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.263949 17 H s 121 -1.188845 15 H s - 26 1.030513 3 C py 133 1.004520 21 H s - 43 -0.957628 5 C px 15 0.899022 2 C s - 129 -0.898857 19 H s 7 -0.808969 1 C px - 131 -0.810265 20 H s 62 0.686097 7 C py + 125 -1.263949 17 H s 121 1.188845 15 H s + 26 -1.030513 3 C py 133 -1.004520 21 H s + 43 0.957628 5 C px 15 -0.899022 2 C s + 129 0.898857 19 H s 7 0.808969 1 C px + 131 0.810265 20 H s 62 -0.686097 7 C py Vector 59 Occ=0.000000D+00 E= 3.304551D-01 MO Center= 2.4D-01, 4.9D-01, -2.9D-01, r^2= 1.5D+01 @@ -4348,11 +4355,11 @@ aspirin MO Center= 4.8D-01, 2.4D+00, -2.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.209628 12 C s 42 -2.024821 5 C s - 44 1.661696 5 C py 107 1.528894 12 C py - 45 -1.016358 5 C pz 108 -0.682438 12 C pz - 33 -0.629113 4 C s 96 0.589511 11 C s - 17 -0.505964 2 C py 51 -0.395928 6 C s + 105 -2.209628 12 C s 42 2.024821 5 C s + 44 -1.661696 5 C py 107 -1.528894 12 C py + 45 1.016358 5 C pz 108 0.682438 12 C pz + 33 0.629113 4 C s 96 -0.589511 11 C s + 17 0.505964 2 C py 51 0.395928 6 C s Vector 63 Occ=0.000000D+00 E= 4.210651D-01 MO Center= 5.3D-01, -1.2D+00, -4.9D-02, r^2= 7.4D+00 @@ -4388,11 +4395,11 @@ aspirin MO Center= 1.4D-01, 7.4D-01, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.724202 9 O s 108 -1.723006 12 C pz - 60 -1.621941 7 C s 96 1.370773 11 C s - 33 1.221603 4 C s 105 -1.069124 12 C s - 42 -1.024923 5 C s 107 0.977230 12 C py - 69 -0.741923 8 O s 81 -0.735995 9 O pz + 78 -1.724202 9 O s 108 1.723006 12 C pz + 60 1.621941 7 C s 96 -1.370773 11 C s + 33 -1.221603 4 C s 105 1.069124 12 C s + 42 1.024923 5 C s 107 -0.977230 12 C py + 69 0.741923 8 O s 81 0.735995 9 O pz Vector 67 Occ=0.000000D+00 E= 4.970434D-01 MO Center= 9.9D-01, -9.5D-01, 8.4D-02, r^2= 8.6D+00 @@ -4416,7 +4423,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266862592 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266862592 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -4433,9 +4440,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2438.875409698072 19.631310606418 26.216438638561 - 19.631310606418 1589.420664932123 -45.676207069416 - 26.216438638561 -45.676207069416 3642.509022522063 + 2438.875409708328 19.631310649952 26.216438663725 + 19.631310649952 1589.420664878225 -45.676207130064 + 26.216438663725 -45.676207130064 3642.509022477780 Mulliken analysis of the total density -------------------------------------- @@ -4525,14 +4532,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.22 | + | CPU | 0.07 | 13.03 | ---------------------------------------- - | WALL | 0.09 | 15.22 | + | WALL | 0.07 | 13.39 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -644.67493726 -1.3D-03 0.00798 0.00126 0.07127 0.15281 260.5 +@ 2 -644.67493726 -1.3D-03 0.00798 0.00126 0.07127 0.15281 125.2 @@ -4653,8 +4660,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -4669,7 +4676,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 260.7s + Forming initial guess at 125.5s Loading old vectors from job with title : @@ -4677,7 +4684,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 260.8s + Starting SCF solution at 125.5s @@ -4690,10 +4697,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.986D+06 #integrals = 2.223D+07 #direct = 0.0% #cached =100.0% @@ -4701,21 +4708,21 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6726653260 1.47D-01 2.27D-02 136.8 - 2 -644.6752637728 1.13D-02 2.78D-03 138.1 - 3 -644.6752863877 1.23D-04 3.36D-05 140.5 - 4 -644.6752863911 4.13D-06 7.36D-07 142.5 + 1 -644.6726653261 1.47D-01 2.27D-02 124.6 + 2 -644.6752637728 1.13D-02 2.78D-03 125.9 + 3 -644.6752863877 1.23D-04 3.36D-05 128.6 + 4 -644.6752863911 4.13D-06 7.36D-07 130.8 Final RHF results ------------------ - Total SCF energy = -644.675286391127 - One-electron energy = -2438.558391764141 - Two-electron energy = 1008.995388560878 - Nuclear repulsion energy = 784.887716812136 + Total SCF energy = -644.675286391126 + One-electron energy = -2438.558391763512 + Two-electron energy = 1008.995388560592 + Nuclear repulsion energy = 784.887716811793 - Time for solution = 15.1s + Time for solution = 15.5s Final eigenvalues @@ -4875,17 +4882,17 @@ aspirin MO Center= 1.4D-01, -1.7D-01, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.186601 13 O py 58 -0.182134 7 C py - 85 -0.174305 10 O py 94 0.159538 11 C py - 101 0.152274 12 C s + 112 -0.186601 13 O py 58 0.182134 7 C py + 85 0.174305 10 O py 94 -0.159538 11 C py + 101 -0.152274 12 C s Vector 26 Occ=2.000000D+00 E=-7.354270D-01 MO Center= -5.7D-02, -8.0D-01, 4.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.205471 11 C py 85 -0.191510 10 O py - 13 -0.171955 2 C py 22 0.161354 3 C py - 48 0.152273 6 C px + 94 -0.205471 11 C py 85 0.191510 10 O py + 13 0.171955 2 C py 22 -0.161354 3 C py + 48 -0.152273 6 C px Vector 27 Occ=2.000000D+00 E=-7.167018D-01 MO Center= -7.3D-01, -3.8D-01, 1.8D-02, r^2= 6.5D+00 @@ -4979,11 +4986,11 @@ aspirin MO Center= 7.6D-01, 9.2D-01, -3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.294418 13 O px 39 -0.279613 5 C px - 115 0.211273 13 O px 21 -0.201549 3 C px - 30 0.186089 4 C px 43 -0.170596 5 C px - 3 0.168937 1 C px 132 -0.154420 21 H s - 128 0.150380 19 H s + 111 -0.294418 13 O px 39 0.279613 5 C px + 115 -0.211273 13 O px 21 0.201549 3 C px + 30 -0.186089 4 C px 43 0.170596 5 C px + 3 -0.168937 1 C px 132 0.154420 21 H s + 128 -0.150380 19 H s Vector 39 Occ=2.000000D+00 E=-5.379049D-01 MO Center= 6.6D-01, -1.2D+00, -2.1D-02, r^2= 6.7D+00 @@ -5022,10 +5029,10 @@ aspirin MO Center= -3.8D-01, 6.6D-01, 3.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.343876 13 O px 75 -0.335117 9 O px - 115 0.294719 13 O px 67 0.276810 8 O py - 79 -0.260523 9 O px 71 0.199366 8 O py - 51 0.165640 6 C s 86 -0.157862 10 O pz + 111 -0.343876 13 O px 75 0.335117 9 O px + 115 -0.294719 13 O px 67 -0.276810 8 O py + 79 0.260523 9 O px 71 -0.199366 8 O py + 51 -0.165640 6 C s 86 0.157862 10 O pz Vector 44 Occ=2.000000D+00 E=-4.635280D-01 MO Center= -1.4D+00, -1.3D-01, 2.9D-01, r^2= 5.5D+00 @@ -5168,11 +5175,11 @@ aspirin MO Center= 2.2D-01, 3.5D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.229184 17 H s 121 -1.194980 15 H s - 133 1.028461 21 H s 26 0.996967 3 C py - 43 -0.984526 5 C px 15 0.917016 2 C s - 129 -0.917840 19 H s 7 -0.805280 1 C px - 131 -0.781158 20 H s 62 0.663375 7 C py + 125 -1.229184 17 H s 121 1.194980 15 H s + 133 -1.028461 21 H s 26 -0.996967 3 C py + 43 0.984526 5 C px 15 -0.917016 2 C s + 129 0.917840 19 H s 7 0.805280 1 C px + 131 0.781158 20 H s 62 -0.663375 7 C py Vector 59 Occ=0.000000D+00 E= 3.307256D-01 MO Center= 2.2D-01, 3.6D-01, -2.8D-01, r^2= 1.5D+01 @@ -5208,11 +5215,11 @@ aspirin MO Center= 4.9D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.149390 12 C s 42 -2.039680 5 C s - 44 1.652955 5 C py 107 1.538267 12 C py - 45 -1.003624 5 C pz 108 -0.727704 12 C pz - 33 -0.721549 4 C s 96 0.626069 11 C s - 17 -0.564268 2 C py 16 0.451073 2 C px + 105 -2.149390 12 C s 42 2.039680 5 C s + 44 -1.652955 5 C py 107 -1.538267 12 C py + 45 1.003624 5 C pz 108 0.727704 12 C pz + 33 0.721549 4 C s 96 -0.626069 11 C s + 17 0.564268 2 C py 16 -0.451073 2 C px Vector 63 Occ=0.000000D+00 E= 4.211436D-01 MO Center= 5.2D-01, -1.1D+00, -6.1D-02, r^2= 7.7D+00 @@ -5276,7 +5283,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=266862592 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=266862592 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -5293,9 +5300,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2436.712634612767 21.712921964384 37.298944679059 - 21.712921964384 1586.655012672419 -50.444820470509 - 37.298944679059 -50.444820470509 3646.361668928235 + 2436.712634620156 21.712921968822 37.298944674383 + 21.712921968822 1586.655012664765 -50.444820459931 + 37.298944674383 -50.444820459931 3646.361668942257 Mulliken analysis of the total density -------------------------------------- @@ -5391,13 +5398,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 784.8877168121 + Effective nuclear repulsion energy (a.u.) 784.8877168118 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2320974929 0.3089446711 6.2480976003 + 0.2320974954 0.3089446707 6.2480976008 NWChem SCF Module ----------------- @@ -5414,8 +5421,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -5432,7 +5439,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The SCF is already converged - Total SCF energy = -644.675286391127 + Total SCF energy = -644.675286391126 NWChem Gradients Module ----------------------- @@ -5474,14 +5481,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.18 | + | CPU | 0.07 | 13.12 | ---------------------------------------- - | WALL | 0.09 | 15.18 | + | WALL | 0.07 | 13.13 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -644.67528639 -3.5D-04 0.00296 0.00061 0.03396 0.11035 312.2 +@ 3 -644.67528639 -3.5D-04 0.00296 0.00061 0.03396 0.11035 156.2 @@ -5602,8 +5609,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -5618,7 +5625,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 312.5s + Forming initial guess at 156.5s Loading old vectors from job with title : @@ -5626,7 +5633,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 312.5s + Starting SCF solution at 156.5s @@ -5639,10 +5646,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.992D+06 #integrals = 2.232D+07 #direct = 0.0% #cached =100.0% @@ -5650,18 +5657,18 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6740285299 1.09D-01 1.67D-02 167.7 - 2 -644.6754348403 4.93D-03 1.17D-03 169.0 - 3 -644.6754394261 2.46D-05 7.02D-06 171.8 + 1 -644.6740285299 1.09D-01 1.67D-02 153.6 + 2 -644.6754348403 4.93D-03 1.17D-03 154.9 + 3 -644.6754394261 2.46D-05 7.02D-06 157.9 Final RHF results ------------------ - Total SCF energy = -644.675439426081 - One-electron energy = -2440.952850524402 - Two-electron energy = 1010.199066951528 - Nuclear repulsion energy = 786.078344146794 + Total SCF energy = -644.675439426062 + One-electron energy = -2440.952850521714 + Two-electron energy = 1010.199066950223 + Nuclear repulsion energy = 786.078344145428 Time for solution = 13.5s @@ -5823,17 +5830,17 @@ aspirin MO Center= 1.5D-01, -1.7D-01, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187383 13 O py 58 -0.182478 7 C py - 85 -0.174996 10 O py 94 0.160755 11 C py - 101 0.152363 12 C s + 112 -0.187383 13 O py 58 0.182478 7 C py + 85 0.174996 10 O py 94 -0.160755 11 C py + 101 -0.152363 12 C s Vector 26 Occ=2.000000D+00 E=-7.350030D-01 MO Center= -5.1D-02, -8.0D-01, 4.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.208015 11 C py 85 -0.194295 10 O py - 13 -0.172113 2 C py 22 0.163365 3 C py - 48 0.151900 6 C px + 94 -0.208015 11 C py 85 0.194295 10 O py + 13 0.172113 2 C py 22 -0.163365 3 C py + 48 -0.151900 6 C px Vector 27 Occ=2.000000D+00 E=-7.177686D-01 MO Center= -7.7D-01, -3.4D-01, 1.0D-02, r^2= 6.3D+00 @@ -5928,11 +5935,11 @@ aspirin MO Center= 7.6D-01, 8.7D-01, -3.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.293734 13 O px 39 -0.277289 5 C px - 115 0.210954 13 O px 21 -0.203027 3 C px - 30 0.189805 4 C px 3 0.170388 1 C px - 43 -0.169036 5 C px 128 0.150977 19 H s - 132 -0.151109 21 H s + 111 -0.293734 13 O px 39 0.277289 5 C px + 115 -0.210954 13 O px 21 0.203027 3 C px + 30 -0.189805 4 C px 3 -0.170388 1 C px + 43 0.169036 5 C px 128 -0.150977 19 H s + 132 0.151109 21 H s Vector 39 Occ=2.000000D+00 E=-5.378039D-01 MO Center= 6.5D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 @@ -6088,11 +6095,11 @@ aspirin MO Center= 1.2D+00, -1.1D+00, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -1.381441 16 H s 125 1.381556 17 H s - 24 -1.303568 3 C s 131 0.899728 20 H s - 15 0.883345 2 C s 121 0.846327 15 H s - 26 0.649523 3 C py 16 0.634794 2 C px - 17 0.551574 2 C py 7 0.525670 1 C px + 123 1.381441 16 H s 125 -1.381556 17 H s + 24 1.303568 3 C s 131 -0.899728 20 H s + 15 -0.883345 2 C s 121 -0.846327 15 H s + 26 -0.649523 3 C py 16 -0.634794 2 C px + 17 -0.551574 2 C py 7 -0.525670 1 C px Vector 56 Occ=0.000000D+00 E= 2.952387D-01 MO Center= 5.6D-01, 1.6D+00, -4.3D-02, r^2= 1.4D+01 @@ -6118,11 +6125,11 @@ aspirin MO Center= 2.2D-01, 3.5D-01, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.247492 17 H s 121 -1.194680 15 H s - 133 1.032827 21 H s 26 1.020846 3 C py - 43 -1.002684 5 C px 129 -0.933362 19 H s - 15 0.905281 2 C s 7 -0.814860 1 C px - 131 -0.767068 20 H s 62 0.676557 7 C py + 125 -1.247492 17 H s 121 1.194680 15 H s + 133 -1.032827 21 H s 26 -1.020846 3 C py + 43 1.002684 5 C px 129 0.933362 19 H s + 15 -0.905281 2 C s 7 0.814860 1 C px + 131 0.767068 20 H s 62 -0.676557 7 C py Vector 59 Occ=0.000000D+00 E= 3.302923D-01 MO Center= 1.8D-01, 3.1D-01, -2.8D-01, r^2= 1.5D+01 @@ -6158,11 +6165,11 @@ aspirin MO Center= 4.7D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.153154 12 C s 42 -2.017131 5 C s - 44 1.641055 5 C py 107 1.527242 12 C py - 45 -1.000625 5 C pz 33 -0.721693 4 C s - 108 -0.699528 12 C pz 96 0.661435 11 C s - 17 -0.563518 2 C py 51 -0.435880 6 C s + 105 -2.153154 12 C s 42 2.017131 5 C s + 44 -1.641055 5 C py 107 -1.527242 12 C py + 45 1.000625 5 C pz 33 0.721693 4 C s + 108 0.699528 12 C pz 96 -0.661435 11 C s + 17 0.563518 2 C py 51 0.435880 6 C s Vector 63 Occ=0.000000D+00 E= 4.213769D-01 MO Center= 5.0D-01, -1.2D+00, -6.1D-02, r^2= 7.7D+00 @@ -6198,11 +6205,11 @@ aspirin MO Center= 1.8D-01, 7.6D-01, 3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.773982 9 O s 108 -1.768557 12 C pz - 60 -1.719670 7 C s 96 1.202156 11 C s - 105 -1.128800 12 C s 33 1.071031 4 C s - 42 -1.037760 5 C s 107 0.982750 12 C py - 8 0.901375 1 C py 53 0.865217 6 C py + 78 -1.773982 9 O s 108 1.768557 12 C pz + 60 1.719670 7 C s 96 -1.202156 11 C s + 105 1.128800 12 C s 33 -1.071031 4 C s + 42 1.037760 5 C s 107 -0.982750 12 C py + 8 -0.901375 1 C py 53 -0.865217 6 C py Vector 67 Occ=0.000000D+00 E= 4.982364D-01 MO Center= 1.1D+00, -1.4D+00, 1.9D-03, r^2= 7.8D+00 @@ -6226,7 +6233,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=267911168 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=267911168 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -6243,9 +6250,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2438.542260875187 42.420936331457 46.687906890098 - 42.420936331457 1567.285124475703 -50.542267360617 - 46.687906890098 -50.542267360617 3634.750615979187 + 2438.542260872213 42.420936315090 46.687906859666 + 42.420936315090 1567.285124485812 -50.542267333782 + 46.687906859666 -50.542267333782 3634.750616000599 Mulliken analysis of the total density -------------------------------------- @@ -6341,13 +6348,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.0783441468 + Effective nuclear repulsion energy (a.u.) 786.0783441454 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4120422429 0.5155770522 6.3516597160 + 0.4120422462 0.5155770515 6.3516597136 NWChem SCF Module ----------------- @@ -6364,8 +6371,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -6382,7 +6389,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The SCF is already converged - Total SCF energy = -644.675439426081 + Total SCF energy = -644.675439426062 NWChem Gradients Module ----------------------- @@ -6424,14 +6431,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.26 | + | CPU | 0.07 | 12.95 | ---------------------------------------- - | WALL | 0.09 | 15.26 | + | WALL | 0.07 | 12.96 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -644.67543943 -1.5D-04 0.00337 0.00063 0.03219 0.09307 381.9 +@ 4 -644.67543943 -1.5D-04 0.00337 0.00063 0.03219 0.09307 184.8 @@ -6552,8 +6559,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -6568,7 +6575,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 382.1s + Forming initial guess at 185.0s Loading old vectors from job with title : @@ -6576,7 +6583,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 382.1s + Starting SCF solution at 185.0s @@ -6589,10 +6596,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.991D+06 #integrals = 2.230D+07 #direct = 0.0% #cached =100.0% @@ -6600,20 +6607,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6750403225 6.53D-02 1.04D-02 197.4 - 2 -644.6755511624 1.75D-03 4.15D-04 199.1 - 3 -644.6755517711 9.37D-06 2.84D-06 201.9 + 1 -644.6750403224 6.53D-02 1.04D-02 180.4 + 2 -644.6755511624 1.75D-03 4.15D-04 182.0 + 3 -644.6755517711 9.37D-06 2.84D-06 185.0 Final RHF results ------------------ - Total SCF energy = -644.675551771127 - One-electron energy = -2440.100027565657 - Two-electron energy = 1009.778158974293 - Nuclear repulsion energy = 785.646316820237 + Total SCF energy = -644.675551771107 + One-electron energy = -2440.100027563218 + Two-electron energy = 1009.778158973086 + Nuclear repulsion energy = 785.646316819025 - Time for solution = 13.8s + Time for solution = 13.7s Final eigenvalues @@ -6773,17 +6780,17 @@ aspirin MO Center= 1.4D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188793 13 O py 58 -0.181402 7 C py - 85 -0.176522 10 O py 94 0.161569 11 C py - 101 0.154376 12 C s + 112 -0.188793 13 O py 58 0.181402 7 C py + 85 0.176522 10 O py 94 -0.161569 11 C py + 101 -0.154376 12 C s Vector 26 Occ=2.000000D+00 E=-7.348473D-01 MO Center= -4.3D-02, -7.9D-01, 5.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206498 11 C py 85 -0.195131 10 O py - 13 -0.171588 2 C py 22 0.165198 3 C py - 48 0.150447 6 C px + 94 -0.206498 11 C py 85 0.195131 10 O py + 13 0.171588 2 C py 22 -0.165198 3 C py + 48 -0.150447 6 C px Vector 27 Occ=2.000000D+00 E=-7.175575D-01 MO Center= -7.8D-01, -3.5D-01, 1.2D-02, r^2= 6.3D+00 @@ -6877,10 +6884,10 @@ aspirin MO Center= 7.6D-01, 8.9D-01, -3.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.297321 13 O px 39 -0.277841 5 C px - 115 0.213652 13 O px 21 -0.201673 3 C px - 30 0.188246 4 C px 3 0.169139 1 C px - 43 -0.169479 5 C px 128 0.153732 19 H s + 111 -0.297321 13 O px 39 0.277841 5 C px + 115 -0.213652 13 O px 21 0.201673 3 C px + 30 -0.188246 4 C px 3 -0.169139 1 C px + 43 0.169479 5 C px 128 -0.153732 19 H s Vector 39 Occ=2.000000D+00 E=-5.378159D-01 MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 @@ -7037,11 +7044,11 @@ aspirin MO Center= 1.1D+00, -1.1D+00, 4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.386020 17 H s 123 -1.365070 16 H s - 24 -1.296129 3 C s 131 0.904587 20 H s - 15 0.874045 2 C s 121 0.833754 15 H s - 26 0.656152 3 C py 16 0.626679 2 C px - 17 0.544282 2 C py 45 -0.523306 5 C pz + 125 -1.386020 17 H s 123 1.365070 16 H s + 24 1.296129 3 C s 131 -0.904587 20 H s + 15 -0.874045 2 C s 121 -0.833754 15 H s + 26 -0.656152 3 C py 16 -0.626679 2 C px + 17 -0.544282 2 C py 45 0.523306 5 C pz Vector 56 Occ=0.000000D+00 E= 2.949039D-01 MO Center= 5.7D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 @@ -7067,11 +7074,11 @@ aspirin MO Center= 2.6D-01, 5.0D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.240926 17 H s 121 -1.143464 15 H s - 133 1.052159 21 H s 26 1.026102 3 C py - 43 -1.031150 5 C px 129 -0.962525 19 H s - 15 0.868153 2 C s 7 -0.798701 1 C px - 131 -0.777397 20 H s 62 0.687119 7 C py + 125 -1.240926 17 H s 121 1.143464 15 H s + 133 -1.052159 21 H s 26 -1.026102 3 C py + 43 1.031150 5 C px 129 0.962525 19 H s + 15 -0.868153 2 C s 7 0.798701 1 C px + 131 0.777397 20 H s 62 -0.687119 7 C py Vector 59 Occ=0.000000D+00 E= 3.299987D-01 MO Center= 2.0D-01, 2.7D-01, -2.8D-01, r^2= 1.6D+01 @@ -7107,11 +7114,11 @@ aspirin MO Center= 4.6D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.157634 12 C s 42 -1.994250 5 C s - 44 1.630509 5 C py 107 1.512723 12 C py - 45 -1.003472 5 C pz 33 -0.708013 4 C s - 96 0.689695 11 C s 108 -0.680249 12 C pz - 17 -0.547397 2 C py 16 0.421705 2 C px + 105 -2.157634 12 C s 42 1.994250 5 C s + 44 -1.630509 5 C py 107 -1.512723 12 C py + 45 1.003472 5 C pz 33 0.708013 4 C s + 96 -0.689695 11 C s 108 0.680249 12 C pz + 17 0.547397 2 C py 16 -0.421705 2 C px Vector 63 Occ=0.000000D+00 E= 4.212076D-01 MO Center= 4.9D-01, -1.2D+00, -6.6D-02, r^2= 7.7D+00 @@ -7147,11 +7154,11 @@ aspirin MO Center= 1.8D-01, 7.1D-01, 3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.716591 9 O s 60 -1.702525 7 C s - 108 -1.687927 12 C pz 96 1.202026 11 C s - 105 -1.109886 12 C s 33 1.103533 4 C s - 42 -1.035234 5 C s 107 1.015813 12 C py - 8 0.922522 1 C py 53 0.855771 6 C py + 78 -1.716591 9 O s 60 1.702525 7 C s + 108 1.687927 12 C pz 96 -1.202026 11 C s + 105 1.109886 12 C s 33 -1.103533 4 C s + 42 1.035234 5 C s 107 -1.015813 12 C py + 8 -0.922522 1 C py 53 -0.855771 6 C py Vector 67 Occ=0.000000D+00 E= 4.979676D-01 MO Center= 1.1D+00, -1.4D+00, 1.0D-02, r^2= 7.9D+00 @@ -7175,7 +7182,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=267911168 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=267911168 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -7192,9 +7199,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2443.725514319496 46.447388298835 50.971202951432 - 46.447388298835 1565.268058451760 -51.000115662865 - 50.971202951432 -51.000115662865 3639.479719855078 + 2443.725514303927 46.447388255145 50.971202907964 + 46.447388255145 1565.268058478052 -51.000115649444 + 50.971202907964 -51.000115649444 3639.479719864662 Mulliken analysis of the total density -------------------------------------- @@ -7264,7 +7271,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 C 6.0000 1.95339682 -0.84609896 -0.32818449 3 C 6.0000 0.89489211 -2.95099079 0.13640600 4 C 6.0000 2.04182383 -2.20980002 -0.10935578 - 5 C 6.0000 0.47361226 3.46020689 -0.31055191 + 5 C 6.0000 0.47361226 3.46020689 -0.31055190 6 C 6.0000 -0.44313349 -0.94279522 -0.05455632 7 C 6.0000 0.72122886 -0.21820333 -0.30329146 8 O 8.0000 -2.79684586 -1.05228859 0.24587975 @@ -7280,7 +7287,7 @@ rate(mb/s): 0.00e+00 0.00e+00 18 H 1.0000 3.00098210 -2.68956630 -0.13186085 19 H 1.0000 -0.34824123 3.47427788 -1.01418229 20 H 1.0000 0.33655584 4.21982322 0.44156300 - 21 H 1.0000 1.38103552 3.65206827 -0.86948202 + 21 H 1.0000 1.38103552 3.65206826 -0.86948202 Atomic Mass ----------- @@ -7290,13 +7297,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 785.5932638923 + Effective nuclear repulsion energy (a.u.) 785.5932639008 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5399563890 0.6045016108 6.3672859969 + 0.5399563882 0.6045016086 6.3672859947 NWChem SCF Module ----------------- @@ -7313,8 +7320,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -7329,7 +7336,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 425.8s + Forming initial guess at 200.7s Loading old vectors from job with title : @@ -7337,7 +7344,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 425.8s + Starting SCF solution at 200.7s @@ -7350,10 +7357,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.990D+06 #integrals = 2.230D+07 #direct = 0.0% #cached =100.0% @@ -7361,20 +7368,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6755436692 8.18D-03 1.29D-03 212.1 - 2 -644.6755532448 3.54D-04 6.64D-05 214.5 - 3 -644.6755532506 5.80D-06 2.15D-06 216.1 + 1 -644.6755436692 8.18D-03 1.29D-03 194.5 + 2 -644.6755532448 3.54D-04 6.64D-05 196.7 + 3 -644.6755532506 5.80D-06 2.15D-06 198.3 Final RHF results ------------------ - Total SCF energy = -644.675553250603 - One-electron energy = -2439.995327394131 - Two-electron energy = 1009.726510251184 - Nuclear repulsion energy = 785.593263892344 + Total SCF energy = -644.675553250602 + One-electron energy = -2439.995327410692 + Two-electron energy = 1009.726510259338 + Nuclear repulsion energy = 785.593263900751 - Time for solution = 13.5s + Time for solution = 12.9s Final eigenvalues @@ -7534,17 +7541,17 @@ aspirin MO Center= 1.4D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188963 13 O py 58 -0.181266 7 C py - 85 -0.176706 10 O py 94 0.161667 11 C py - 101 0.154625 12 C s + 112 -0.188963 13 O py 58 0.181266 7 C py + 85 0.176706 10 O py 94 -0.161667 11 C py + 101 -0.154625 12 C s Vector 26 Occ=2.000000D+00 E=-7.348281D-01 MO Center= -4.2D-02, -7.9D-01, 5.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206301 11 C py 85 -0.195223 10 O py - 13 -0.171514 2 C py 22 0.165420 3 C py - 48 0.150261 6 C px + 94 -0.206301 11 C py 85 0.195223 10 O py + 13 0.171514 2 C py 22 -0.165420 3 C py + 48 -0.150261 6 C px Vector 27 Occ=2.000000D+00 E=-7.175316D-01 MO Center= -7.8D-01, -3.6D-01, 1.2D-02, r^2= 6.3D+00 @@ -7638,10 +7645,10 @@ aspirin MO Center= 7.6D-01, 8.9D-01, -3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.297753 13 O px 39 -0.277878 5 C px - 115 0.213979 13 O px 21 -0.201492 3 C px - 30 0.188046 4 C px 3 0.168970 1 C px - 43 -0.169514 5 C px 128 0.154061 19 H s + 111 -0.297753 13 O px 39 0.277878 5 C px + 115 -0.213979 13 O px 21 0.201492 3 C px + 30 -0.188046 4 C px 3 -0.168970 1 C px + 43 0.169514 5 C px 128 -0.154061 19 H s Vector 39 Occ=2.000000D+00 E=-5.378172D-01 MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 @@ -7798,11 +7805,11 @@ aspirin MO Center= 1.1D+00, -1.1D+00, 4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.386521 17 H s 123 -1.362895 16 H s - 24 -1.295101 3 C s 131 0.905283 20 H s - 15 0.872786 2 C s 121 0.832072 15 H s - 26 0.656960 3 C py 16 0.625607 2 C px - 17 0.543329 2 C py 45 -0.525322 5 C pz + 125 -1.386521 17 H s 123 1.362895 16 H s + 24 1.295101 3 C s 131 -0.905283 20 H s + 15 -0.872786 2 C s 121 -0.832072 15 H s + 26 -0.656960 3 C py 16 -0.625607 2 C px + 17 -0.543329 2 C py 45 0.525322 5 C pz Vector 56 Occ=0.000000D+00 E= 2.948617D-01 MO Center= 5.7D-01, 1.5D+00, -5.9D-02, r^2= 1.4D+01 @@ -7828,11 +7835,11 @@ aspirin MO Center= 2.6D-01, 5.2D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.240048 17 H s 121 -1.136785 15 H s - 133 1.054504 21 H s 43 -1.034677 5 C px - 26 1.026800 3 C py 129 -0.966248 19 H s - 15 0.863242 2 C s 7 -0.796574 1 C px - 131 -0.778416 20 H s 62 0.688474 7 C py + 125 -1.240048 17 H s 121 1.136785 15 H s + 133 -1.054504 21 H s 43 1.034677 5 C px + 26 -1.026800 3 C py 129 0.966248 19 H s + 15 -0.863242 2 C s 7 0.796574 1 C px + 131 0.778416 20 H s 62 -0.688474 7 C py Vector 59 Occ=0.000000D+00 E= 3.299602D-01 MO Center= 2.0D-01, 2.6D-01, -2.8D-01, r^2= 1.6D+01 @@ -7868,11 +7875,11 @@ aspirin MO Center= 4.6D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.158086 12 C s 42 -1.991363 5 C s - 44 1.629129 5 C py 107 1.510857 12 C py - 45 -1.003788 5 C pz 33 -0.706352 4 C s - 96 0.693138 11 C s 108 -0.677895 12 C pz - 17 -0.545401 2 C py 16 0.420451 2 C px + 105 -2.158086 12 C s 42 1.991363 5 C s + 44 -1.629129 5 C py 107 -1.510857 12 C py + 45 1.003788 5 C pz 33 0.706352 4 C s + 96 -0.693138 11 C s 108 0.677895 12 C pz + 17 0.545401 2 C py 16 -0.420451 2 C px Vector 63 Occ=0.000000D+00 E= 4.211880D-01 MO Center= 4.8D-01, -1.2D+00, -6.6D-02, r^2= 7.7D+00 @@ -7908,11 +7915,11 @@ aspirin MO Center= 1.8D-01, 7.0D-01, 3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.708781 9 O s 60 -1.700211 7 C s - 108 -1.677082 12 C pz 96 1.201952 11 C s - 33 1.107521 4 C s 105 -1.107182 12 C s - 42 -1.034759 5 C s 107 1.019978 12 C py - 8 0.925297 1 C py 53 0.854644 6 C py + 78 -1.708781 9 O s 60 1.700211 7 C s + 108 1.677082 12 C pz 96 -1.201952 11 C s + 33 -1.107521 4 C s 105 1.107182 12 C s + 42 1.034759 5 C s 107 -1.019978 12 C py + 8 -0.925297 1 C py 53 -0.854644 6 C py Vector 67 Occ=0.000000D+00 E= 4.979366D-01 MO Center= 1.1D+00, -1.4D+00, 1.1D-02, r^2= 7.9D+00 @@ -7936,7 +7943,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=267911168 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=267911168 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -7953,9 +7960,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2444.367819684668 46.955136541654 51.507810304145 - 46.955136541654 1565.014803130671 -51.064769804701 - 51.507810304145 -51.064769804701 3640.071593118659 + 2444.367819551153 46.955136402327 51.507810161676 + 46.955136402327 1565.014803204966 -51.064769781013 + 51.507810161676 -51.064769781013 3640.071593019393 Mulliken analysis of the total density -------------------------------------- @@ -7998,7 +8005,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 2 0 0 -53.109713 0.000000 742.701066 2 1 1 0 -7.258183 0.000000 -36.443832 2 1 0 1 -0.174312 0.000000 -30.319403 - 2 0 2 0 -44.888524 0.000000 1265.251682 + 2 0 2 0 -44.888524 0.000000 1265.251681 2 0 1 1 -3.581892 0.000000 13.429350 2 0 0 2 -62.324051 0.000000 97.483130 @@ -8038,21 +8045,21 @@ rate(mb/s): 0.00e+00 0.00e+00 16 H 5.336674 -0.483658 -1.002179 0.000166 0.000279 -0.000167 17 H 1.809355 -7.572811 0.581580 0.000098 -0.000315 0.000128 18 H 5.671034 -5.082543 -0.249181 0.000219 -0.000169 -0.000061 - 19 H -0.658080 6.565433 -1.916527 0.000112 -0.000107 -0.000764 + 19 H -0.658081 6.565433 -1.916527 0.000112 -0.000107 -0.000764 20 H 0.635998 7.974310 0.834433 -0.000082 0.000359 -0.000158 21 H 2.609779 6.901408 -1.643083 0.000068 -0.000026 -0.000623 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.24 | + | CPU | 0.07 | 12.69 | ---------------------------------------- - | WALL | 0.09 | 15.24 | + | WALL | 0.07 | 12.69 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -644.67555325 -1.1D-04 0.00125 0.00031 0.01540 0.04937 482.1 +@ 5 -644.67555325 -1.1D-04 0.00125 0.00031 0.01540 0.04937 228.2 @@ -8173,8 +8180,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -8189,7 +8196,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 482.3s + Forming initial guess at 228.4s Loading old vectors from job with title : @@ -8197,7 +8204,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 482.4s + Starting SCF solution at 228.4s @@ -8210,10 +8217,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.993D+06 #integrals = 2.234D+07 #direct = 0.0% #cached =100.0% @@ -8221,20 +8228,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6754487808 3.73D-02 4.23D-03 241.5 - 2 -644.6756143065 1.10D-03 4.97D-04 243.1 - 3 -644.6756146190 5.80D-06 1.31D-06 245.9 + 1 -644.6754487808 3.73D-02 4.23D-03 220.3 + 2 -644.6756143065 1.10D-03 4.97D-04 221.9 + 3 -644.6756146190 5.80D-06 1.31D-06 224.6 Final RHF results ------------------ - Total SCF energy = -644.675614618962 - One-electron energy = -2441.006043417795 - Two-electron energy = 1010.228258516450 - Nuclear repulsion energy = 786.102170282383 + Total SCF energy = -644.675614618952 + One-electron energy = -2441.006043418447 + Two-electron energy = 1010.228258516774 + Nuclear repulsion energy = 786.102170282722 - Time for solution = 13.7s + Time for solution = 13.2s Final eigenvalues @@ -8324,9 +8331,9 @@ aspirin MO Center= 5.5D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371220 9 O s 114 0.372941 13 O s - 74 -0.352715 9 O s 110 0.272550 13 O s - 104 -0.212662 12 C pz 73 0.161444 9 O s + 78 0.371220 9 O s 114 -0.372941 13 O s + 74 0.352715 9 O s 110 -0.272550 13 O s + 104 0.212662 12 C pz 73 -0.161444 9 O s Vector 17 Occ=2.000000D+00 E=-1.382092D+00 MO Center= -2.3D+00, -1.8D-01, 4.8D-02, r^2= 1.5D+00 @@ -8348,9 +8355,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236887 4 C s 47 0.237453 6 C s - 33 -0.159784 4 C s 20 -0.156280 3 C s - 51 0.156996 6 C s + 29 0.236887 4 C s 47 -0.237453 6 C s + 33 0.159784 4 C s 20 0.156280 3 C s + 51 -0.156996 6 C s Vector 20 Occ=2.000000D+00 E=-1.064402D+00 MO Center= 5.8D-01, 8.8D-02, -1.3D-01, r^2= 6.4D+00 @@ -8394,16 +8401,16 @@ aspirin MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.189397 13 O py 58 -0.180804 7 C py - 85 -0.177974 10 O py 94 0.162353 11 C py - 101 0.155307 12 C s + 112 -0.189397 13 O py 58 0.180804 7 C py + 85 0.177974 10 O py 94 -0.162353 11 C py + 101 -0.155307 12 C s Vector 26 Occ=2.000000D+00 E=-7.347943D-01 MO Center= -4.2D-02, -7.8D-01, 5.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206597 11 C py 85 -0.196571 10 O py - 13 -0.170805 2 C py 22 0.165692 3 C py + 94 -0.206597 11 C py 85 0.196571 10 O py + 13 0.170805 2 C py 22 -0.165692 3 C py Vector 27 Occ=2.000000D+00 E=-7.179607D-01 MO Center= -7.9D-01, -3.5D-01, 7.9D-03, r^2= 6.3D+00 @@ -8497,11 +8504,11 @@ aspirin MO Center= 7.6D-01, 9.0D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.297988 13 O px 39 -0.279198 5 C px - 115 0.213923 13 O px 21 -0.201158 3 C px - 30 0.187469 4 C px 43 -0.170478 5 C px - 3 0.168786 1 C px 128 0.155168 19 H s - 132 -0.150294 21 H s + 111 -0.297988 13 O px 39 0.279198 5 C px + 115 -0.213923 13 O px 21 0.201158 3 C px + 30 -0.187469 4 C px 43 0.170478 5 C px + 3 -0.168786 1 C px 128 -0.155168 19 H s + 132 0.150294 21 H s Vector 39 Occ=2.000000D+00 E=-5.377834D-01 MO Center= 6.5D-01, -1.2D+00, -2.5D-02, r^2= 6.6D+00 @@ -8658,11 +8665,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.390920 17 H s 123 -1.373690 16 H s - 24 -1.305623 3 C s 15 0.882044 2 C s - 131 0.881721 20 H s 121 0.850320 15 H s - 26 0.657737 3 C py 16 0.628698 2 C px - 17 0.549526 2 C py 7 0.525358 1 C px + 125 -1.390920 17 H s 123 1.373690 16 H s + 24 1.305623 3 C s 15 -0.882044 2 C s + 131 -0.881721 20 H s 121 -0.850320 15 H s + 26 -0.657737 3 C py 16 -0.628698 2 C px + 17 -0.549526 2 C py 7 -0.525358 1 C px Vector 56 Occ=0.000000D+00 E= 2.951654D-01 MO Center= 5.6D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 @@ -8728,11 +8735,11 @@ aspirin MO Center= 4.5D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.165268 12 C s 42 -1.995046 5 C s - 44 1.629578 5 C py 107 1.508142 12 C py - 45 -1.008254 5 C pz 33 -0.709092 4 C s - 96 0.685736 11 C s 108 -0.685434 12 C pz - 17 -0.545866 2 C py 16 0.428791 2 C px + 105 -2.165268 12 C s 42 1.995046 5 C s + 44 -1.629578 5 C py 107 -1.508142 12 C py + 45 1.008254 5 C pz 33 0.709092 4 C s + 96 -0.685736 11 C s 108 0.685434 12 C pz + 17 0.545866 2 C py 16 -0.428791 2 C px Vector 63 Occ=0.000000D+00 E= 4.211908D-01 MO Center= 4.6D-01, -1.2D+00, -6.7D-02, r^2= 7.7D+00 @@ -8768,11 +8775,11 @@ aspirin MO Center= 1.9D-01, 7.2D-01, 3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.719793 9 O s 108 -1.688037 12 C pz - 60 -1.677228 7 C s 96 1.210653 11 C s - 33 1.117576 4 C s 105 -1.106803 12 C s - 42 -1.044744 5 C s 107 1.029120 12 C py - 8 0.896241 1 C py 16 -0.829985 2 C px + 78 -1.719793 9 O s 108 1.688037 12 C pz + 60 1.677228 7 C s 96 -1.210653 11 C s + 33 -1.117576 4 C s 105 1.106803 12 C s + 42 1.044744 5 C s 107 -1.029120 12 C py + 8 -0.896241 1 C py 16 0.829985 2 C px Vector 67 Occ=0.000000D+00 E= 4.981429D-01 MO Center= 1.1D+00, -1.4D+00, 1.0D-02, r^2= 7.8D+00 @@ -8806,7 +8813,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268435456 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268435456 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -8823,9 +8830,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2438.019598127128 51.571342772653 49.425061885189 - 51.571342772653 1563.370678121063 -50.717399763949 - 49.425061885189 -50.717399763949 3631.126921518421 + 2438.019598111616 51.571342758615 49.425061877801 + 51.571342758615 1563.370678130945 -50.717399776431 + 49.425061877801 -50.717399776431 3631.126921517667 Mulliken analysis of the total density -------------------------------------- @@ -8892,26 +8899,26 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.33223801 -2.31027073 0.16799066 - 2 C 6.0000 1.95887685 -0.84988035 -0.33167929 + 2 C 6.0000 1.95887684 -0.84988035 -0.33167929 3 C 6.0000 0.89231680 -2.94861686 0.14038019 4 C 6.0000 2.04237856 -2.21297120 -0.11026539 - 5 C 6.0000 0.45506436 3.45002722 -0.30860604 - 6 C 6.0000 -0.43791309 -0.93691164 -0.05325462 - 7 C 6.0000 0.72920654 -0.22002057 -0.30417337 - 8 O 8.0000 -2.79482038 -1.03448851 0.23540199 + 5 C 6.0000 0.45506437 3.45002722 -0.30860604 + 6 C 6.0000 -0.43791310 -0.93691164 -0.05325463 + 7 C 6.0000 0.72920653 -0.22002057 -0.30417337 + 8 O 8.0000 -2.79482038 -1.03448852 0.23540199 9 O 8.0000 0.51111644 1.86732255 1.51207805 - 10 O 8.0000 -1.90364162 0.95879282 -0.19299132 + 10 O 8.0000 -1.90364163 0.95879281 -0.19299132 11 C 6.0000 -1.79992906 -0.37146677 0.01475520 12 C 6.0000 0.54873382 2.11130000 0.33303977 13 O 8.0000 0.72234971 1.13590944 -0.61382122 - 14 H 1.0000 -2.80476269 1.26569541 -0.12001216 + 14 H 1.0000 -2.80476270 1.26569540 -0.12001216 15 H 1.0000 -1.22987270 -2.85955864 0.36239406 - 16 H 1.0000 2.83126981 -0.26392312 -0.53504255 - 17 H 1.0000 0.95027499 -4.00430715 0.31289865 + 16 H 1.0000 2.83126981 -0.26392311 -0.53504255 + 17 H 1.0000 0.95027500 -4.00430715 0.31289865 18 H 1.0000 2.99898856 -2.69637105 -0.13322904 - 19 H 1.0000 -0.37254597 3.45539525 -1.00455275 - 20 H 1.0000 0.31374126 4.20482806 0.44689908 - 21 H 1.0000 1.35701392 3.65374473 -0.87112566 + 19 H 1.0000 -0.37254596 3.45539526 -1.00455275 + 20 H 1.0000 0.31374127 4.20482807 0.44689908 + 21 H 1.0000 1.35701393 3.65374473 -0.87112566 Atomic Mass ----------- @@ -8921,13 +8928,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.3790805509 + Effective nuclear repulsion energy (a.u.) 786.3790802928 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.2531168025 0.8370133207 6.1844915337 + 1.2531165736 0.8370132459 6.1844915938 NWChem SCF Module ----------------- @@ -8944,8 +8951,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -8960,7 +8967,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 531.1s + Forming initial guess at 243.6s Loading old vectors from job with title : @@ -8968,7 +8975,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 531.2s + Starting SCF solution at 243.6s @@ -8981,10 +8988,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.997D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% @@ -8992,20 +8999,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6755759867 2.01D-02 2.46D-03 255.8 - 2 -644.6756253025 4.65D-04 1.33D-04 257.8 - 3 -644.6756253313 3.68D-06 1.01D-06 260.5 + 1 -644.6755759868 2.01D-02 2.46D-03 233.9 + 2 -644.6756253025 4.65D-04 1.33D-04 235.9 + 3 -644.6756253313 3.68D-06 1.01D-06 238.2 Final RHF results ------------------ - Total SCF energy = -644.675625331334 - One-electron energy = -2441.555902393043 - Two-electron energy = 1010.501196510763 - Nuclear repulsion energy = 786.379080550946 + Total SCF energy = -644.675625331342 + One-electron energy = -2441.555901880548 + Two-electron energy = 1010.501196256400 + Nuclear repulsion energy = 786.379080292805 - Time for solution = 14.1s + Time for solution = 13.2s Final eigenvalues @@ -9095,9 +9102,9 @@ aspirin MO Center= 5.5D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.374092 13 O s 78 -0.370337 9 O s - 74 -0.351926 9 O s 110 0.273461 13 O s - 104 -0.212659 12 C pz 73 0.161083 9 O s + 114 -0.374092 13 O s 78 0.370337 9 O s + 74 0.351926 9 O s 110 -0.273461 13 O s + 104 0.212659 12 C pz 73 -0.161083 9 O s Vector 17 Occ=2.000000D+00 E=-1.382262D+00 MO Center= -2.3D+00, -1.7D-01, 4.5D-02, r^2= 1.5D+00 @@ -9119,9 +9126,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.237445 4 C s 47 0.238624 6 C s - 33 -0.160232 4 C s 51 0.157737 6 C s - 20 -0.154653 3 C s + 29 0.237445 4 C s 47 -0.238624 6 C s + 33 0.160232 4 C s 51 -0.157737 6 C s + 20 0.154653 3 C s Vector 20 Occ=2.000000D+00 E=-1.064492D+00 MO Center= 5.9D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 @@ -9165,16 +9172,16 @@ aspirin MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.189632 13 O py 58 -0.180561 7 C py - 85 -0.178642 10 O py 94 0.162712 11 C py - 101 0.155677 12 C s + 112 -0.189632 13 O py 58 0.180561 7 C py + 85 0.178642 10 O py 94 -0.162712 11 C py + 101 -0.155677 12 C s Vector 26 Occ=2.000000D+00 E=-7.347784D-01 MO Center= -4.2D-02, -7.7D-01, 5.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206738 11 C py 85 -0.197310 10 O py - 13 -0.170407 2 C py 22 0.165840 3 C py + 94 -0.206738 11 C py 85 0.197310 10 O py + 13 0.170407 2 C py 22 -0.165840 3 C py Vector 27 Occ=2.000000D+00 E=-7.181960D-01 MO Center= -7.9D-01, -3.4D-01, 5.6D-03, r^2= 6.3D+00 @@ -9269,11 +9276,11 @@ aspirin MO Center= 7.5D-01, 9.0D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.298095 13 O px 39 -0.279848 5 C px - 115 0.213882 13 O px 21 -0.200959 3 C px - 30 0.187118 4 C px 43 -0.170962 5 C px - 3 0.168689 1 C px 128 0.155800 19 H s - 132 -0.150576 21 H s + 111 -0.298095 13 O px 39 0.279848 5 C px + 115 -0.213882 13 O px 21 0.200959 3 C px + 30 -0.187118 4 C px 43 0.170962 5 C px + 3 -0.168689 1 C px 128 -0.155800 19 H s + 132 0.150576 21 H s Vector 39 Occ=2.000000D+00 E=-5.377668D-01 MO Center= 6.5D-01, -1.2D+00, -2.5D-02, r^2= 6.7D+00 @@ -9429,11 +9436,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.393051 17 H s 123 -1.379302 16 H s - 24 -1.311113 3 C s 15 0.886869 2 C s - 131 0.868846 20 H s 121 0.860166 15 H s - 26 0.658024 3 C py 16 0.630299 2 C px - 17 0.552809 2 C py 7 0.531622 1 C px + 125 -1.393051 17 H s 123 1.379302 16 H s + 24 1.311113 3 C s 15 -0.886869 2 C s + 131 -0.868846 20 H s 121 -0.860166 15 H s + 26 -0.658024 3 C py 16 -0.630299 2 C px + 17 -0.552809 2 C py 7 -0.531622 1 C px Vector 56 Occ=0.000000D+00 E= 2.953331D-01 MO Center= 5.5D-01, 1.6D+00, -5.1D-02, r^2= 1.4D+01 @@ -9499,11 +9506,11 @@ aspirin MO Center= 4.5D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.169249 12 C s 42 -1.997193 5 C s - 44 1.629789 5 C py 107 1.506635 12 C py - 45 -1.010689 5 C pz 33 -0.710180 4 C s - 108 -0.689696 12 C pz 96 0.680996 11 C s - 17 -0.545953 2 C py 16 0.433329 2 C px + 105 -2.169249 12 C s 42 1.997193 5 C s + 44 -1.629789 5 C py 107 -1.506635 12 C py + 45 1.010689 5 C pz 33 0.710180 4 C s + 108 0.689696 12 C pz 96 -0.680996 11 C s + 17 0.545953 2 C py 16 -0.433329 2 C px Vector 63 Occ=0.000000D+00 E= 4.211935D-01 MO Center= 4.5D-01, -1.2D+00, -6.8D-02, r^2= 7.7D+00 @@ -9539,18 +9546,18 @@ aspirin MO Center= 1.9D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.725306 9 O s 108 -1.693614 12 C pz - 60 -1.664843 7 C s 96 1.215233 11 C s - 33 1.123025 4 C s 105 -1.106083 12 C s - 42 -1.049977 5 C s 107 1.033734 12 C py - 8 0.880818 1 C py 16 -0.819548 2 C px + 78 -1.725306 9 O s 108 1.693614 12 C pz + 60 1.664843 7 C s 96 -1.215233 11 C s + 33 -1.123025 4 C s 105 1.106083 12 C s + 42 1.049977 5 C s 107 -1.033734 12 C py + 8 -0.880818 1 C py 16 0.819548 2 C px Vector 67 Occ=0.000000D+00 E= 4.982526D-01 MO Center= 1.1D+00, -1.4D+00, 8.9D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.593776 3 C s 15 -2.192113 2 C s - 35 1.972257 4 C py 7 -1.591868 1 C px + 35 1.972257 4 C py 7 -1.591869 1 C px 17 1.498571 2 C py 52 1.064961 6 C px 33 1.026620 4 C s 26 0.967199 3 C py 6 -0.953970 1 C s 97 0.906635 11 C px @@ -9577,7 +9584,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -9594,9 +9601,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2434.589499456647 54.072275833491 48.311472174348 - 54.072275833491 1562.478435083908 -50.546168214347 - 48.311472174348 -50.546168214347 3626.289774565530 + 2434.589502645887 54.072273595878 48.311473255917 + 54.072273595878 1562.478435876349 -50.546168400073 + 48.311473255917 -50.546168400073 3626.289779047966 Mulliken analysis of the total density -------------------------------------- @@ -9637,9 +9644,9 @@ rate(mb/s): 0.00e+00 0.00e+00 1 0 0 1 -0.874094 0.000000 6.184492 2 2 0 0 -53.201122 0.000000 740.758905 - 2 1 1 0 -7.320998 0.000000 -40.569754 - 2 1 0 1 -0.248237 0.000000 -28.609782 - 2 0 2 0 -44.873129 0.000000 1259.554025 + 2 1 1 0 -7.320998 0.000000 -40.569753 + 2 1 0 1 -0.248237 0.000000 -28.609783 + 2 0 2 0 -44.873129 0.000000 1259.554027 2 0 1 1 -3.553957 0.000000 13.242412 2 0 0 2 -62.307940 0.000000 97.821615 @@ -9674,7 +9681,7 @@ rate(mb/s): 0.00e+00 0.00e+00 11 C -3.401373 -0.701970 0.027883 -0.000104 -0.000561 0.001258 12 C 1.036957 3.989778 0.629354 0.000443 -0.000482 0.002064 13 O 1.365043 2.146558 -1.159954 -0.000855 0.000694 -0.002286 - 14 H -5.300233 2.391818 -0.226790 -0.000047 -0.000112 -0.000103 + 14 H -5.300233 2.391817 -0.226790 -0.000047 -0.000112 -0.000103 15 H -2.324122 -5.403782 0.684825 0.000293 0.000128 -0.000099 16 H 5.350324 -0.498742 -1.011084 -0.000011 -0.000148 0.000016 17 H 1.795759 -7.567043 0.591293 -0.000012 0.000233 -0.000040 @@ -9686,14 +9693,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.35 | + | CPU | 0.07 | 12.80 | ---------------------------------------- - | WALL | 0.09 | 15.34 | + | WALL | 0.07 | 12.81 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -644.67562533 -7.2D-05 0.00082 0.00024 0.01839 0.04588 599.2 +@ 6 -644.67562533 -7.2D-05 0.00082 0.00024 0.01839 0.04588 271.5 ok @@ -9814,8 +9821,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -9830,7 +9837,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 599.5s + Forming initial guess at 271.8s Loading old vectors from job with title : @@ -9838,7 +9845,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 599.5s + Starting SCF solution at 272.0s @@ -9851,10 +9858,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.000D+06 #integrals = 2.236D+07 #direct = 0.0% #cached =100.0% @@ -9862,20 +9869,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6755051772 3.57D-02 4.35D-03 285.9 - 2 -644.6756643345 1.05D-03 4.38D-04 287.6 - 3 -644.6756646075 5.11D-06 1.16D-06 290.4 + 1 -644.6755051771 3.57D-02 4.35D-03 260.4 + 2 -644.6756643345 1.05D-03 4.38D-04 262.0 + 3 -644.6756646075 5.11D-06 1.16D-06 264.8 Final RHF results ------------------ - Total SCF energy = -644.675664607538 - One-electron energy = -2441.390256893736 - Two-electron energy = 1010.416645033513 - Nuclear repulsion energy = 786.297947252685 + Total SCF energy = -644.675664607544 + One-electron energy = -2441.390256885195 + Two-electron energy = 1010.416645029279 + Nuclear repulsion energy = 786.297947248372 - Time for solution = 13.8s + Time for solution = 13.2s Final eigenvalues @@ -9965,9 +9972,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.373561 13 O s 78 -0.370188 9 O s - 74 -0.351670 9 O s 110 0.273102 13 O s - 104 -0.212265 12 C pz 73 0.160968 9 O s + 114 -0.373561 13 O s 78 0.370188 9 O s + 74 0.351670 9 O s 110 -0.273102 13 O s + 104 0.212265 12 C pz 73 -0.160968 9 O s Vector 17 Occ=2.000000D+00 E=-1.382547D+00 MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.6D+00 @@ -9989,9 +9996,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.237102 4 C s 47 0.238008 6 C s - 33 -0.159993 4 C s 51 0.157271 6 C s - 20 -0.155772 3 C s + 29 0.237102 4 C s 47 -0.238008 6 C s + 33 0.159993 4 C s 51 -0.157271 6 C s + 20 0.155772 3 C s Vector 20 Occ=2.000000D+00 E=-1.064438D+00 MO Center= 5.8D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 @@ -10035,16 +10042,16 @@ aspirin MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.189409 13 O py 58 -0.180978 7 C py - 85 -0.179214 10 O py 94 0.163398 11 C py - 101 0.155391 12 C s + 112 -0.189409 13 O py 58 0.180978 7 C py + 85 0.179214 10 O py 94 -0.163398 11 C py + 101 -0.155391 12 C s Vector 26 Occ=2.000000D+00 E=-7.346863D-01 MO Center= -3.7D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206733 11 C py 85 -0.197990 10 O py - 13 -0.170371 2 C py 22 0.166210 3 C py + 94 -0.206733 11 C py 85 0.197990 10 O py + 13 0.170371 2 C py 22 -0.166210 3 C py Vector 27 Occ=2.000000D+00 E=-7.184044D-01 MO Center= -8.0D-01, -3.3D-01, 2.1D-03, r^2= 6.3D+00 @@ -10139,11 +10146,11 @@ aspirin MO Center= 7.5D-01, 9.1D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.299545 13 O px 39 -0.280390 5 C px - 115 0.214973 13 O px 21 -0.200649 3 C px - 30 0.186029 4 C px 43 -0.171406 5 C px - 3 0.168476 1 C px 128 0.157393 19 H s - 132 -0.150284 21 H s + 111 -0.299545 13 O px 39 0.280390 5 C px + 115 -0.214973 13 O px 21 0.200649 3 C px + 30 -0.186029 4 C px 43 0.171406 5 C px + 3 -0.168476 1 C px 128 -0.157393 19 H s + 132 0.150284 21 H s Vector 39 Occ=2.000000D+00 E=-5.378652D-01 MO Center= 6.6D-01, -1.2D+00, -2.5D-02, r^2= 6.7D+00 @@ -10299,11 +10306,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.390927 17 H s 123 -1.372411 16 H s - 24 -1.305585 3 C s 15 0.882968 2 C s - 131 0.870910 20 H s 121 0.857057 15 H s - 26 0.658617 3 C py 16 0.626416 2 C px - 17 0.550007 2 C py 7 0.528356 1 C px + 125 -1.390927 17 H s 123 1.372411 16 H s + 24 1.305585 3 C s 15 -0.882968 2 C s + 131 -0.870910 20 H s 121 -0.857057 15 H s + 26 -0.658617 3 C py 16 -0.626416 2 C px + 17 -0.550007 2 C py 7 -0.528356 1 C px Vector 56 Occ=0.000000D+00 E= 2.952641D-01 MO Center= 5.5D-01, 1.6D+00, -5.5D-02, r^2= 1.4D+01 @@ -10369,11 +10376,11 @@ aspirin MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.169329 12 C s 42 -2.001941 5 C s - 44 1.630517 5 C py 107 1.502922 12 C py - 45 -1.007327 5 C pz 33 -0.711311 4 C s - 108 -0.703199 12 C pz 96 0.664298 11 C s - 17 -0.547852 2 C py 16 0.443748 2 C px + 105 -2.169329 12 C s 42 2.001941 5 C s + 44 -1.630517 5 C py 107 -1.502922 12 C py + 45 1.007327 5 C pz 33 0.711311 4 C s + 108 0.703199 12 C pz 96 -0.664298 11 C s + 17 0.547852 2 C py 16 -0.443748 2 C px Vector 63 Occ=0.000000D+00 E= 4.210985D-01 MO Center= 4.4D-01, -1.2D+00, -7.0D-02, r^2= 7.8D+00 @@ -10409,11 +10416,11 @@ aspirin MO Center= 2.0D-01, 7.4D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.731330 9 O s 108 -1.704351 12 C pz - 60 -1.667100 7 C s 96 1.214174 11 C s - 33 1.123427 4 C s 105 -1.104825 12 C s - 42 -1.054517 5 C s 107 1.032293 12 C py - 8 0.873165 1 C py 16 -0.808916 2 C px + 78 -1.731330 9 O s 108 1.704351 12 C pz + 60 1.667100 7 C s 96 -1.214174 11 C s + 33 -1.123427 4 C s 105 1.104825 12 C s + 42 1.054517 5 C s 107 -1.032293 12 C py + 8 -0.873165 1 C py 16 0.808916 2 C px Vector 67 Occ=0.000000D+00 E= 4.982650D-01 MO Center= 1.1D+00, -1.3D+00, 2.6D-02, r^2= 8.1D+00 @@ -10447,7 +10454,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268435456 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268435456 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -10464,9 +10471,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2436.609408870941 56.726594095138 45.524409522682 - 56.726594095138 1561.495928011524 -52.063464533717 - 45.524409522682 -52.063464533717 3626.874396628494 + 2436.609408883401 56.726594099577 45.524409552869 + 56.726594099577 1561.495928015232 -52.063464515078 + 45.524409552869 -52.063464515078 3626.874396657373 Mulliken analysis of the total density -------------------------------------- @@ -10500,7 +10507,7 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 94.000000 + 0 0 0 0 -0.000000 0.000000 94.000000 1 1 0 0 0.770894 0.000000 1.763461 1 0 1 0 0.250456 0.000000 1.010008 @@ -10535,24 +10542,24 @@ rate(mb/s): 0.00e+00 0.00e+00 1 C 6.0000 -0.33256613 -2.30579869 0.17153988 2 C 6.0000 1.96595614 -0.85863198 -0.33335356 3 C 6.0000 0.88841759 -2.95196059 0.14228244 - 4 C 6.0000 2.04220181 -2.22344230 -0.11192642 - 5 C 6.0000 0.43476517 3.44820071 -0.30832253 - 6 C 6.0000 -0.43171753 -0.93100602 -0.05132451 + 4 C 6.0000 2.04220181 -2.22344230 -0.11192641 + 5 C 6.0000 0.43476517 3.44820070 -0.30832253 + 6 C 6.0000 -0.43171753 -0.93100603 -0.05132451 7 C 6.0000 0.74021367 -0.22049256 -0.30151888 - 8 O 8.0000 -2.79022609 -1.02390878 0.22096104 - 9 O 8.0000 0.53343535 1.87378592 1.51847491 - 10 O 8.0000 -1.89022048 0.96721452 -0.19835720 + 8 O 8.0000 -2.79022610 -1.02390878 0.22096105 + 9 O 8.0000 0.53343534 1.87378591 1.51847491 + 10 O 8.0000 -1.89022049 0.96721451 -0.19835720 11 C 6.0000 -1.79217063 -0.36294189 0.00814263 - 12 C 6.0000 0.55495159 2.11419892 0.33762310 + 12 C 6.0000 0.55495159 2.11419892 0.33762309 13 O 8.0000 0.74124077 1.13627239 -0.60522092 14 H 1.0000 -2.79060391 1.27722738 -0.12418762 15 H 1.0000 -1.23319297 -2.85138813 0.36512580 - 16 H 1.0000 2.84155142 -0.27737471 -0.53605409 - 17 H 1.0000 0.93990651 -4.00838234 0.31413623 - 18 H 1.0000 2.99597285 -2.71297515 -0.13628133 - 19 H 1.0000 -0.40129373 3.43755383 -0.99284153 - 20 H 1.0000 0.28977918 4.20518055 0.44572289 - 21 H 1.0000 1.32920752 3.66289783 -0.87753609 + 16 H 1.0000 2.84155141 -0.27737470 -0.53605409 + 17 H 1.0000 0.93990652 -4.00838234 0.31413623 + 18 H 1.0000 2.99597285 -2.71297514 -0.13628133 + 19 H 1.0000 -0.40129373 3.43755383 -0.99284154 + 20 H 1.0000 0.28977919 4.20518055 0.44572289 + 21 H 1.0000 1.32920753 3.66289782 -0.87753609 Atomic Mass ----------- @@ -10562,13 +10569,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.2337367258 + Effective nuclear repulsion energy (a.u.) 786.2337369916 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.1646307081 1.1497189914 6.1676874069 + 2.1646304563 1.1497189004 6.1676873625 NWChem SCF Module ----------------- @@ -10585,8 +10592,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -10601,7 +10608,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 660.8s + Forming initial guess at 287.7s Loading old vectors from job with title : @@ -10609,7 +10616,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 660.8s + Starting SCF solution at 287.7s @@ -10622,10 +10629,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.999D+06 #integrals = 2.236D+07 #direct = 0.0% #cached =100.0% @@ -10633,20 +10640,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6755745875 2.82D-02 3.29D-03 300.6 - 2 -644.6756741037 8.53D-04 3.44D-04 302.2 - 3 -644.6756742751 4.07D-06 9.19D-07 305.2 + 1 -644.6755745876 2.82D-02 3.29D-03 274.0 + 2 -644.6756741037 8.53D-04 3.44D-04 275.6 + 3 -644.6756742751 4.07D-06 9.19D-07 278.3 Final RHF results ------------------ - Total SCF energy = -644.675674275062 - One-electron energy = -2441.259014114657 - Two-electron energy = 1010.349603113792 - Nuclear repulsion energy = 786.233736725803 + Total SCF energy = -644.675674275054 + One-electron energy = -2441.259014646354 + Two-electron energy = 1010.349603379739 + Nuclear repulsion energy = 786.233736991562 - Time for solution = 14.0s + Time for solution = 13.2s Final eigenvalues @@ -10736,9 +10743,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.373079 13 O s 78 -0.370038 9 O s - 74 -0.351432 9 O s 110 0.272781 13 O s - 104 -0.211925 12 C pz 73 0.160860 9 O s + 114 -0.373079 13 O s 78 0.370038 9 O s + 74 0.351432 9 O s 110 -0.272781 13 O s + 104 0.211925 12 C pz 73 -0.160860 9 O s Vector 17 Occ=2.000000D+00 E=-1.382771D+00 MO Center= -2.3D+00, -1.6D-01, 3.8D-02, r^2= 1.6D+00 @@ -10760,9 +10767,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236832 4 C s 47 0.237530 6 C s - 33 -0.159807 4 C s 20 -0.156626 3 C s - 51 0.156907 6 C s + 29 0.236832 4 C s 47 -0.237530 6 C s + 33 0.159807 4 C s 20 0.156626 3 C s + 51 -0.156907 6 C s Vector 20 Occ=2.000000D+00 E=-1.064396D+00 MO Center= 5.8D-01, 1.1D-01, -1.3D-01, r^2= 6.4D+00 @@ -10806,16 +10813,16 @@ aspirin MO Center= 1.4D-01, -1.2D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.189236 13 O py 58 -0.181304 7 C py - 85 -0.179657 10 O py 94 0.163934 11 C py - 101 0.155171 12 C s + 112 -0.189236 13 O py 58 0.181304 7 C py + 85 0.179657 10 O py 94 -0.163934 11 C py + 101 -0.155171 12 C s Vector 26 Occ=2.000000D+00 E=-7.346171D-01 MO Center= -3.4D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206713 11 C py 85 -0.198532 10 O py - 13 -0.170331 2 C py 22 0.166494 3 C py + 94 -0.206713 11 C py 85 0.198532 10 O py + 13 0.170331 2 C py 22 -0.166494 3 C py Vector 27 Occ=2.000000D+00 E=-7.185719D-01 MO Center= -8.1D-01, -3.2D-01, -7.8D-04, r^2= 6.3D+00 @@ -10909,10 +10916,10 @@ aspirin MO Center= 7.4D-01, 9.1D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300663 13 O px 39 -0.280629 5 C px - 115 0.215819 13 O px 21 -0.200392 3 C px - 30 0.185128 4 C px 43 -0.171650 5 C px - 3 0.168335 1 C px 128 0.158653 19 H s + 111 -0.300663 13 O px 39 0.280629 5 C px + 115 -0.215819 13 O px 21 0.200392 3 C px + 30 -0.185128 4 C px 43 0.171650 5 C px + 3 -0.168335 1 C px 128 -0.158653 19 H s Vector 39 Occ=2.000000D+00 E=-5.379459D-01 MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.7D+00 @@ -10953,7 +10960,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 111 0.315572 13 O px 75 -0.310736 9 O px 67 0.298939 8 O py 115 0.268237 13 O px - 79 -0.240469 9 O px 71 0.215330 8 O py + 79 -0.240469 9 O px 71 0.215329 8 O py 86 -0.182041 10 O pz 51 0.175267 6 C s 90 -0.153985 10 O pz @@ -11069,11 +11076,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.389107 17 H s 123 -1.366868 16 H s - 24 -1.301131 3 C s 15 0.879708 2 C s - 131 0.872097 20 H s 121 0.854645 15 H s - 26 0.658997 3 C py 16 0.623311 2 C px - 17 0.547829 2 C py 7 0.525806 1 C px + 125 -1.389107 17 H s 123 1.366868 16 H s + 24 1.301131 3 C s 15 -0.879708 2 C s + 131 -0.872097 20 H s 121 -0.854645 15 H s + 26 -0.658997 3 C py 16 -0.623311 2 C px + 17 -0.547829 2 C py 7 -0.525806 1 C px Vector 56 Occ=0.000000D+00 E= 2.952124D-01 MO Center= 5.5D-01, 1.6D+00, -5.8D-02, r^2= 1.4D+01 @@ -11120,7 +11127,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.732073 12 C s 44 1.073132 5 C py - 15 -0.890663 2 C s 114 -0.874159 13 O s + 15 -0.890662 2 C s 114 -0.874159 13 O s 121 0.800304 15 H s 131 -0.581927 20 H s 8 0.527615 1 C py 35 0.520931 4 C py 9 -0.499979 1 C pz 60 0.496450 7 C s @@ -11139,11 +11146,11 @@ aspirin MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.169353 12 C s 42 -2.005580 5 C s - 44 1.630723 5 C py 107 1.499611 12 C py - 45 -1.004653 5 C pz 33 -0.711688 4 C s - 108 -0.713827 12 C pz 96 0.651243 11 C s - 17 -0.549025 2 C py 16 0.451849 2 C px + 105 -2.169353 12 C s 42 2.005580 5 C s + 44 -1.630723 5 C py 107 -1.499611 12 C py + 45 1.004653 5 C pz 33 0.711688 4 C s + 108 0.713827 12 C pz 96 -0.651243 11 C s + 17 0.549025 2 C py 16 -0.451849 2 C px Vector 63 Occ=0.000000D+00 E= 4.210239D-01 MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 @@ -11159,7 +11166,7 @@ aspirin MO Center= -7.7D-01, -3.7D-01, 5.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.145770 11 C s 6 1.594696 1 C s + 96 2.145770 11 C s 6 1.594695 1 C s 60 -1.339772 7 C s 52 1.086466 6 C px 25 0.897909 3 C px 33 -0.873019 4 C s 87 -0.766025 10 O s 89 0.763810 10 O py @@ -11179,18 +11186,18 @@ aspirin MO Center= 2.1D-01, 7.5D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.735806 9 O s 108 -1.712637 12 C pz - 60 -1.669251 7 C s 96 1.213560 11 C s - 33 1.123724 4 C s 105 -1.103548 12 C s - 42 -1.057881 5 C s 107 1.030573 12 C py - 8 0.867334 1 C py 16 -0.800455 2 C px + 78 -1.735806 9 O s 108 1.712637 12 C pz + 60 1.669251 7 C s 96 -1.213560 11 C s + 33 -1.123724 4 C s 105 1.103548 12 C s + 42 1.057881 5 C s 107 -1.030573 12 C py + 8 -0.867334 1 C py 16 0.800455 2 C px Vector 67 Occ=0.000000D+00 E= 4.982624D-01 MO Center= 1.1D+00, -1.1D+00, 5.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.654304 3 C s 15 -1.877505 2 C s - 35 1.813395 4 C py 7 -1.589900 1 C px + 35 1.813396 4 C py 7 -1.589900 1 C px 17 1.463556 2 C py 108 1.092435 12 C pz 60 -1.049700 7 C s 26 0.983292 3 C py 114 0.977957 13 O s 33 0.941644 4 C s @@ -11201,11 +11208,11 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 53 2.033907 6 C py 15 1.955643 2 C s 8 1.857885 1 C py 6 1.605481 1 C s - 97 -1.518210 11 C px 60 -1.331966 7 C s - 16 -1.140233 2 C px 51 -1.138577 6 C s - 108 1.090874 12 C pz 35 -1.007936 4 C py + 97 -1.518210 11 C px 60 -1.331967 7 C s + 16 -1.140233 2 C px 51 -1.138578 6 C s + 108 1.090874 12 C pz 35 -1.007935 4 C py - Vector 69 Occ=0.000000D+00 E= 5.390680D-01 + Vector 69 Occ=0.000000D+00 E= 5.390679D-01 MO Center= 2.9D-01, 2.6D-01, -4.6D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -11217,7 +11224,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268435456 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268435456 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -11230,13 +11237,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01712917 y = -0.01584455 z = 0.08452111 + x = -0.01712918 y = -0.01584455 z = 0.08452111 moments of inertia (a.u.) ------------------ - 2438.191709428197 58.785810239536 43.320001685629 - 58.785810239536 1560.749944718821 -53.290557691265 - 43.320001685629 -53.290557691265 3627.345753833962 + 2438.191705223674 58.785809798061 43.320003277160 + 58.785809798061 1560.749944904561 -53.290556199845 + 43.320003277160 -53.290556199845 3627.345749835318 Mulliken analysis of the total density -------------------------------------- @@ -11270,17 +11277,17 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 94.000000 + 0 0 0 0 0.000000 0.000000 94.000000 - 1 1 0 0 0.758138 0.000000 2.164631 + 1 1 0 0 0.758138 0.000000 2.164630 1 0 1 0 0.248065 0.000000 1.149719 1 0 0 1 -0.871892 0.000000 6.167687 2 2 0 0 -53.288642 0.000000 739.437964 - 2 1 1 0 -7.440755 0.000000 -43.556937 - 2 1 0 1 -0.361566 0.000000 -26.003464 - 2 0 2 0 -44.830088 0.000000 1261.244228 - 2 0 1 1 -3.600787 0.000000 14.682735 + 2 1 1 0 -7.440755 0.000000 -43.556936 + 2 1 0 1 -0.361566 0.000000 -26.003465 + 2 0 2 0 -44.830088 0.000000 1261.244226 + 2 0 1 1 -3.600787 0.000000 14.682734 2 0 0 2 -62.327349 0.000000 98.009911 @@ -11326,14 +11333,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.09 | 15.15 | + | CPU | 0.07 | 12.78 | ---------------------------------------- - | WALL | 0.09 | 15.14 | + | WALL | 0.07 | 12.78 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -644.67567428 -4.9D-05 0.00091 0.00018 0.01948 0.05425 729.0 +@ 7 -644.67567428 -4.9D-05 0.00091 0.00018 0.01948 0.05425 315.9 ok @@ -11454,8 +11461,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -11470,7 +11477,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 729.2s + Forming initial guess at 316.2s Loading old vectors from job with title : @@ -11478,7 +11485,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 729.2s + Starting SCF solution at 316.2s @@ -11491,10 +11498,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.001D+06 #integrals = 2.238D+07 #direct = 0.0% #cached =100.0% @@ -11502,20 +11509,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756273625 2.17D-02 2.60D-03 330.5 - 2 -644.6756841284 4.43D-04 1.23D-04 332.5 - 3 -644.6756841554 3.31D-06 7.65D-07 334.9 + 1 -644.6756273625 2.17D-02 2.60D-03 300.4 + 2 -644.6756841285 4.43D-04 1.23D-04 302.4 + 3 -644.6756841554 3.31D-06 7.65D-07 304.7 Final RHF results ------------------ - Total SCF energy = -644.675684155400 - One-electron energy = -2441.719054865074 - Two-electron energy = 1010.576663024615 - Nuclear repulsion energy = 786.466707685059 + Total SCF energy = -644.675684155411 + One-electron energy = -2441.719055009684 + Two-electron energy = 1010.576663096754 + Nuclear repulsion energy = 786.466707757520 - Time for solution = 13.8s + Time for solution = 13.2s Final eigenvalues @@ -11605,9 +11612,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371360 9 O s 114 0.371923 13 O s - 74 -0.352739 9 O s 110 0.271650 13 O s - 104 -0.212380 12 C pz 73 0.161473 9 O s + 78 0.371360 9 O s 114 -0.371923 13 O s + 74 0.352739 9 O s 110 -0.271650 13 O s + 104 0.212380 12 C pz 73 -0.161473 9 O s Vector 17 Occ=2.000000D+00 E=-1.382763D+00 MO Center= -2.3D+00, -1.6D-01, 3.7D-02, r^2= 1.6D+00 @@ -11629,9 +11636,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236724 4 C s 47 0.237284 6 C s - 33 -0.159648 4 C s 20 -0.157057 3 C s - 51 0.156572 6 C s + 29 0.236724 4 C s 47 -0.237284 6 C s + 33 0.159648 4 C s 20 0.157057 3 C s + 51 -0.156572 6 C s Vector 20 Occ=2.000000D+00 E=-1.064547D+00 MO Center= 5.8D-01, 9.1D-02, -1.3D-01, r^2= 6.4D+00 @@ -11674,16 +11681,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188822 13 O py 58 -0.181674 7 C py - 85 -0.179970 10 O py 94 0.164401 11 C py - 101 0.154150 12 C s + 112 -0.188822 13 O py 58 0.181674 7 C py + 85 0.179970 10 O py 94 -0.164401 11 C py + 101 -0.154150 12 C s Vector 26 Occ=2.000000D+00 E=-7.347159D-01 MO Center= -3.1D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206937 11 C py 85 -0.198426 10 O py - 13 -0.170630 2 C py 22 0.166699 3 C py + 94 -0.206937 11 C py 85 0.198426 10 O py + 13 0.170630 2 C py 22 -0.166699 3 C py Vector 27 Occ=2.000000D+00 E=-7.187951D-01 MO Center= -8.0D-01, -3.2D-01, -1.4D-03, r^2= 6.3D+00 @@ -11778,11 +11785,11 @@ aspirin MO Center= 7.4D-01, 9.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300558 13 O px 39 -0.281674 5 C px - 115 0.215915 13 O px 21 -0.199802 3 C px - 30 0.184714 4 C px 43 -0.172117 5 C px - 3 0.167674 1 C px 128 0.159784 19 H s - 132 -0.150183 21 H s + 111 -0.300558 13 O px 39 0.281674 5 C px + 115 -0.215915 13 O px 21 0.199802 3 C px + 30 -0.184714 4 C px 43 0.172117 5 C px + 3 -0.167674 1 C px 128 -0.159784 19 H s + 132 0.150183 21 H s Vector 39 Occ=2.000000D+00 E=-5.381991D-01 MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.6D+00 @@ -11939,11 +11946,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.391600 17 H s 123 -1.373766 16 H s - 24 -1.305607 3 C s 15 0.885579 2 C s - 121 0.862721 15 H s 131 0.857613 20 H s - 26 0.660629 3 C py 16 0.625239 2 C px - 17 0.552032 2 C py 7 0.531187 1 C px + 125 -1.391600 17 H s 123 1.373766 16 H s + 24 1.305607 3 C s 15 -0.885579 2 C s + 121 -0.862721 15 H s 131 -0.857613 20 H s + 26 -0.660629 3 C py 16 -0.625239 2 C px + 17 -0.552032 2 C py 7 -0.531187 1 C px Vector 56 Occ=0.000000D+00 E= 2.953814D-01 MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 @@ -12009,11 +12016,11 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.168551 12 C s 42 -2.008315 5 C s - 44 1.630936 5 C py 107 1.499429 12 C py - 45 -1.004255 5 C pz 108 -0.720656 12 C pz - 33 -0.712134 4 C s 96 0.644553 11 C s - 17 -0.549847 2 C py 16 0.455900 2 C px + 105 -2.168551 12 C s 42 2.008315 5 C s + 44 -1.630936 5 C py 107 -1.499429 12 C py + 45 1.004255 5 C pz 108 0.720656 12 C pz + 33 0.712134 4 C s 96 -0.644553 11 C s + 17 0.549847 2 C py 16 -0.455900 2 C px Vector 63 Occ=0.000000D+00 E= 4.211268D-01 MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 @@ -12049,21 +12056,21 @@ aspirin MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.735565 9 O s 108 -1.712072 12 C pz - 60 -1.674347 7 C s 96 1.204529 11 C s - 33 1.130146 4 C s 105 -1.108074 12 C s - 42 -1.054735 5 C s 107 1.028314 12 C py - 8 0.883651 1 C py 16 -0.803994 2 C px + 78 -1.735565 9 O s 108 1.712072 12 C pz + 60 1.674347 7 C s 96 -1.204529 11 C s + 33 -1.130146 4 C s 105 1.108074 12 C s + 42 1.054735 5 C s 107 -1.028314 12 C py + 8 -0.883651 1 C py 16 0.803994 2 C px Vector 67 Occ=0.000000D+00 E= 4.984472D-01 MO Center= 1.1D+00, -1.6D+00, -2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.454783 3 C s 15 -2.403120 2 C s - 35 2.037820 4 C py 7 -1.541785 1 C px - 17 1.464808 2 C py 6 -1.178793 1 C s - 52 1.176228 6 C px 97 1.113517 11 C px - 33 1.050870 4 C s 26 0.933787 3 C py + 24 -2.454783 3 C s 15 2.403120 2 C s + 35 -2.037820 4 C py 7 1.541785 1 C px + 17 -1.464808 2 C py 6 1.178793 1 C s + 52 -1.176228 6 C px 97 -1.113517 11 C px + 33 -1.050870 4 C s 26 -0.933787 3 C py Vector 68 Occ=0.000000D+00 E= 4.990440D-01 MO Center= 4.1D-02, -2.6D-01, 1.7D-01, r^2= 8.0D+00 @@ -12087,7 +12094,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -12104,9 +12111,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2437.829898659835 62.553277598514 43.874162707258 - 62.553277598514 1558.246527304560 -54.326525893916 - 43.874162707258 -54.326525893916 3624.948090126796 + 2437.829897399562 62.553277830248 43.874162531230 + 62.553277830248 1558.246527361522 -54.326525605436 + 43.874162531230 -54.326525605436 3624.948088755425 Mulliken analysis of the total density -------------------------------------- @@ -12149,9 +12156,9 @@ rate(mb/s): 0.00e+00 0.00e+00 2 2 0 0 -53.321536 0.000000 738.210996 2 1 1 0 -7.454581 0.000000 -45.624529 2 1 0 1 -0.363084 0.000000 -26.294797 - 2 0 2 0 -44.835475 0.000000 1261.157376 + 2 0 2 0 -44.835475 0.000000 1261.157375 2 0 1 1 -3.619993 0.000000 15.210925 - 2 0 0 2 -62.319152 0.000000 97.910212 + 2 0 0 2 -62.319152 0.000000 97.910213 Parallel integral file used 513 records with 0 large values @@ -12176,14 +12183,14 @@ rate(mb/s): 0.00e+00 0.00e+00 2 C 6.0000 1.96815414 -0.86139584 -0.33340296 3 C 6.0000 0.88776848 -2.95302174 0.14153159 4 C 6.0000 2.04214523 -2.22601521 -0.11309915 - 5 C 6.0000 0.42894196 3.44603454 -0.30902330 + 5 C 6.0000 0.42894195 3.44603454 -0.30902330 6 C 6.0000 -0.42910138 -0.93041462 -0.05021477 7 C 6.0000 0.74379417 -0.22072277 -0.30014326 8 O 8.0000 -2.78828390 -1.01857881 0.21803340 - 9 O 8.0000 0.52836782 1.87493884 1.51955069 + 9 O 8.0000 0.52836782 1.87493883 1.51955069 10 O 8.0000 -1.88440157 0.97177718 -0.19501164 11 C 6.0000 -1.78852350 -0.35930973 0.00754757 - 12 C 6.0000 0.55335769 2.11306919 0.33847480 + 12 C 6.0000 0.55335769 2.11306918 0.33847480 13 O 8.0000 0.74713210 1.13545310 -0.60141238 14 H 1.0000 -2.78308998 1.28509620 -0.12074081 15 H 1.0000 -1.23389125 -2.84888740 0.36511014 @@ -12202,13 +12209,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.4667076851 + Effective nuclear repulsion energy (a.u.) 786.4667077575 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.3207321179 1.2349452326 6.2402372666 + 2.3207321398 1.2349452377 6.2402372378 NWChem SCF Module ----------------- @@ -12225,8 +12232,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -12243,7 +12250,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The SCF is already converged - Total SCF energy = -644.675684155400 + Total SCF energy = -644.675684155411 NWChem Gradients Module ----------------------- @@ -12285,14 +12292,14 @@ rate(mb/s): 0.00e+00 0.00e+00 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 15.10 | + | CPU | 0.07 | 12.84 | ---------------------------------------- - | WALL | 0.07 | 15.09 | + | WALL | 0.07 | 12.85 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -644.67568416 -9.9D-06 0.00019 0.00006 0.00636 0.02047 787.3 +@ 8 -644.67568416 -9.9D-06 0.00019 0.00006 0.00636 0.02047 344.2 ok ok @@ -12413,8 +12420,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -12429,7 +12436,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 787.5s + Forming initial guess at 344.4s Loading old vectors from job with title : @@ -12437,7 +12444,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 787.5s + Starting SCF solution at 344.4s @@ -12450,10 +12457,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% @@ -12461,20 +12468,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756785659 7.90D-03 1.15D-03 360.0 - 2 -644.6756881748 3.59D-04 6.70D-05 362.4 - 3 -644.6756881808 5.44D-06 1.52D-06 364.0 + 1 -644.6756785659 7.90D-03 1.15D-03 326.8 + 2 -644.6756881748 3.59D-04 6.70D-05 329.1 + 3 -644.6756881808 5.44D-06 1.52D-06 330.7 Final RHF results ------------------ - Total SCF energy = -644.675688180769 - One-electron energy = -2441.612392188796 - Two-electron energy = 1010.523127956774 - Nuclear repulsion energy = 786.413576051253 + Total SCF energy = -644.675688180762 + One-electron energy = -2441.612392069707 + Two-electron energy = 1010.523127897229 + Nuclear repulsion energy = 786.413575991717 - Time for solution = 13.4s + Time for solution = 12.7s Final eigenvalues @@ -12564,9 +12571,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371414 9 O s 114 0.371869 13 O s - 74 -0.352856 9 O s 110 0.271611 13 O s - 104 -0.212467 12 C pz 73 0.161525 9 O s + 78 0.371414 9 O s 114 -0.371869 13 O s + 74 0.352856 9 O s 110 -0.271611 13 O s + 104 0.212467 12 C pz 73 -0.161525 9 O s Vector 17 Occ=2.000000D+00 E=-1.382760D+00 MO Center= -2.3D+00, -1.6D-01, 3.6D-02, r^2= 1.5D+00 @@ -12588,9 +12595,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236955 4 C s 47 0.237701 6 C s - 33 -0.159734 4 C s 20 -0.156573 3 C s - 51 0.156827 6 C s + 29 0.236955 4 C s 47 -0.237701 6 C s + 33 0.159734 4 C s 20 0.156573 3 C s + 51 -0.156827 6 C s Vector 20 Occ=2.000000D+00 E=-1.064562D+00 MO Center= 5.8D-01, 9.0D-02, -1.3D-01, r^2= 6.4D+00 @@ -12633,16 +12640,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188673 13 O py 58 -0.181634 7 C py - 85 -0.180295 10 O py 94 0.164488 11 C py - 101 0.153909 12 C s + 112 -0.188673 13 O py 58 0.181634 7 C py + 85 0.180295 10 O py 94 -0.164488 11 C py + 101 -0.153909 12 C s Vector 26 Occ=2.000000D+00 E=-7.346851D-01 MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206821 11 C py 85 -0.198221 10 O py - 13 -0.170695 2 C py 22 0.166777 3 C py + 94 -0.206821 11 C py 85 0.198221 10 O py + 13 0.170695 2 C py 22 -0.166777 3 C py Vector 27 Occ=2.000000D+00 E=-7.187602D-01 MO Center= -8.0D-01, -3.2D-01, -1.3D-03, r^2= 6.3D+00 @@ -12736,11 +12743,11 @@ aspirin MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300445 13 O px 39 -0.282286 5 C px - 115 0.215889 13 O px 21 -0.199392 3 C px - 30 0.184341 4 C px 43 -0.172418 5 C px - 3 0.167216 1 C px 128 0.160060 19 H s - 132 -0.150498 21 H s + 111 -0.300445 13 O px 39 0.282286 5 C px + 115 -0.215889 13 O px 21 0.199392 3 C px + 30 -0.184341 4 C px 43 0.172418 5 C px + 3 -0.167216 1 C px 128 -0.160060 19 H s + 132 0.150498 21 H s Vector 39 Occ=2.000000D+00 E=-5.383231D-01 MO Center= 6.6D-01, -1.2D+00, -2.4D-02, r^2= 6.6D+00 @@ -12897,11 +12904,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.393185 17 H s 123 -1.374062 16 H s - 24 -1.306628 3 C s 15 0.886104 2 C s - 121 0.862438 15 H s 131 0.856074 20 H s - 26 0.661723 3 C py 16 0.625072 2 C px - 17 0.552254 2 C py 7 0.531077 1 C px + 125 -1.393185 17 H s 123 1.374062 16 H s + 24 1.306628 3 C s 15 -0.886104 2 C s + 121 -0.862438 15 H s 131 -0.856074 20 H s + 26 -0.661723 3 C py 16 -0.625072 2 C px + 17 -0.552254 2 C py 7 -0.531077 1 C px Vector 56 Occ=0.000000D+00 E= 2.953964D-01 MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 @@ -12967,11 +12974,11 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.170257 12 C s 42 -2.008370 5 C s - 44 1.631963 5 C py 107 1.499332 12 C py - 45 -1.003773 5 C pz 108 -0.720939 12 C pz - 33 -0.709822 4 C s 96 0.643881 11 C s - 17 -0.547858 2 C py 16 0.455967 2 C px + 105 -2.170257 12 C s 42 2.008370 5 C s + 44 -1.631963 5 C py 107 -1.499332 12 C py + 45 1.003773 5 C pz 108 0.720939 12 C pz + 33 0.709822 4 C s 96 -0.643881 11 C s + 17 0.547858 2 C py 16 -0.455967 2 C px Vector 63 Occ=0.000000D+00 E= 4.211458D-01 MO Center= 4.2D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 @@ -13007,11 +13014,11 @@ aspirin MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.735819 9 O s 108 -1.711495 12 C pz - 60 -1.673092 7 C s 96 1.200476 11 C s - 33 1.126315 4 C s 105 -1.111101 12 C s - 42 -1.052539 5 C s 107 1.027701 12 C py - 8 0.885870 1 C py 16 -0.808550 2 C px + 78 -1.735819 9 O s 108 1.711495 12 C pz + 60 1.673092 7 C s 96 -1.200476 11 C s + 33 -1.126315 4 C s 105 1.111101 12 C s + 42 1.052539 5 C s 107 -1.027701 12 C py + 8 -0.885870 1 C py 16 0.808550 2 C px Vector 67 Occ=0.000000D+00 E= 4.984712D-01 MO Center= 1.1D+00, -1.6D+00, -3.0D-02, r^2= 7.3D+00 @@ -13045,7 +13052,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -13062,9 +13069,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2438.666400215508 61.949417876750 43.946209619041 - 61.949417876750 1558.462974611034 -54.462762797859 - 43.946209619041 -54.462762797859 3625.676380976925 + 2438.666401002456 61.949417853319 43.946209158201 + 61.949417853319 1558.462974688413 -54.462763076711 + 43.946209158201 -54.462763076711 3625.676381789663 Mulliken analysis of the total density -------------------------------------- @@ -13098,7 +13105,7 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 94.000000 + 0 0 0 0 0.000000 0.000000 94.000000 1 1 0 0 0.758117 0.000000 2.290819 1 0 1 0 0.243913 0.000000 1.204127 @@ -13108,7 +13115,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 1 1 0 -7.449001 0.000000 -45.290928 2 1 0 1 -0.352522 0.000000 -26.345315 2 0 2 0 -44.845671 0.000000 1261.520035 - 2 0 1 1 -3.627594 0.000000 15.265855 + 2 0 1 1 -3.627594 0.000000 15.265856 2 0 0 2 -62.315030 0.000000 98.005292 @@ -13130,27 +13137,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33179489 -2.30561825 0.17440372 - 2 C 6.0000 1.96709300 -0.86207751 -0.33638887 - 3 C 6.0000 0.88790370 -2.95285574 0.14321227 - 4 C 6.0000 2.04146707 -2.22595276 -0.11496357 - 5 C 6.0000 0.43103049 3.44763602 -0.30701653 - 6 C 6.0000 -0.42913654 -0.93132062 -0.04869953 - 7 C 6.0000 0.74305814 -0.22056797 -0.30056742 - 8 O 8.0000 -2.78823932 -1.02146723 0.21805947 - 9 O 8.0000 0.52494702 1.87608114 1.52054235 - 10 O 8.0000 -1.88597162 0.96948448 -0.19838638 - 11 C 6.0000 -1.78927558 -0.36124143 0.00637662 - 12 C 6.0000 0.55411374 2.11363145 0.33958573 - 13 O 8.0000 0.74798601 1.13606548 -0.59944598 - 14 H 1.0000 -2.78522896 1.28220756 -0.12685456 - 15 H 1.0000 -1.23382846 -2.84794834 0.37004548 - 16 H 1.0000 2.84298147 -0.28148997 -0.54125969 - 17 H 1.0000 0.93884244 -4.00907022 0.31652794 - 18 H 1.0000 2.99478111 -2.71618161 -0.14247334 - 19 H 1.0000 -0.40212611 3.43381133 -0.99595033 - 20 H 1.0000 0.28104063 4.20448077 0.44541411 - 21 H 1.0000 1.32596474 3.66662230 -0.87507726 + 1 C 6.0000 -0.33179489 -2.30561825 0.17440368 + 2 C 6.0000 1.96709301 -0.86207750 -0.33638883 + 3 C 6.0000 0.88790370 -2.95285574 0.14321225 + 4 C 6.0000 2.04146708 -2.22595276 -0.11496355 + 5 C 6.0000 0.43103046 3.44763600 -0.30701656 + 6 C 6.0000 -0.42913654 -0.93132061 -0.04869955 + 7 C 6.0000 0.74305815 -0.22056797 -0.30056742 + 8 O 8.0000 -2.78823932 -1.02146719 0.21805947 + 9 O 8.0000 0.52494707 1.87608112 1.52054234 + 10 O 8.0000 -1.88597160 0.96948451 -0.19838633 + 11 C 6.0000 -1.78927557 -0.36124140 0.00637663 + 12 C 6.0000 0.55411373 2.11363145 0.33958572 + 13 O 8.0000 0.74798600 1.13606548 -0.59944601 + 14 H 1.0000 -2.78522893 1.28220760 -0.12685448 + 15 H 1.0000 -1.23382846 -2.84794835 0.37004541 + 16 H 1.0000 2.84298149 -0.28148996 -0.54125962 + 17 H 1.0000 0.93884243 -4.00907023 0.31652789 + 18 H 1.0000 2.99478112 -2.71618162 -0.14247329 + 19 H 1.0000 -0.40212615 3.43381129 -0.99595034 + 20 H 1.0000 0.28104060 4.20448076 0.44541408 + 21 H 1.0000 1.32596471 3.66662227 -0.87507728 Atomic Mass ----------- @@ -13160,13 +13167,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.3690427349 + Effective nuclear repulsion energy (a.u.) 786.3690438396 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.2657028652 1.1783233888 6.2591174296 + 2.2657036734 1.1783241571 6.2591172089 NWChem SCF Module ----------------- @@ -13183,8 +13190,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -13199,7 +13206,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 823.1s + Forming initial guess at 358.9s Loading old vectors from job with title : @@ -13207,7 +13214,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 823.1s + Starting SCF solution at 358.9s @@ -13220,10 +13227,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12450 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% @@ -13231,20 +13238,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756817030 6.62D-03 9.62D-04 375.3 - 2 -644.6756888944 3.59D-04 6.72D-05 378.1 - 3 -644.6756889002 9.38D-06 3.02D-06 379.5 + 1 -644.6756817033 6.62D-03 9.62D-04 339.9 + 2 -644.6756888944 3.59D-04 6.72D-05 342.2 + 3 -644.6756889002 9.38D-06 3.02D-06 343.4 Final RHF results ------------------ - Total SCF energy = -644.675688900214 - One-electron energy = -2441.522984014745 - Two-electron energy = 1010.478252379606 - Nuclear repulsion energy = 786.369042734925 + Total SCF energy = -644.675688900225 + One-electron energy = -2441.522986234545 + Two-electron energy = 1010.478253494680 + Nuclear repulsion energy = 786.369043839641 - Time for solution = 15.0s + Time for solution = 12.4s Final eigenvalues @@ -13334,9 +13341,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371458 9 O s 114 0.371823 13 O s - 74 -0.352952 9 O s 110 0.271579 13 O s - 104 -0.212539 12 C pz 73 0.161569 9 O s + 78 0.371458 9 O s 114 -0.371823 13 O s + 74 0.352952 9 O s 110 -0.271579 13 O s + 104 0.212539 12 C pz 73 -0.161569 9 O s Vector 17 Occ=2.000000D+00 E=-1.382757D+00 MO Center= -2.3D+00, -1.6D-01, 3.5D-02, r^2= 1.5D+00 @@ -13358,9 +13365,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.237147 4 C s 47 0.238047 6 C s - 33 -0.159803 4 C s 51 0.157039 6 C s - 20 -0.156165 3 C s + 29 0.237147 4 C s 47 -0.238047 6 C s + 33 0.159803 4 C s 51 -0.157039 6 C s + 20 0.156165 3 C s Vector 20 Occ=2.000000D+00 E=-1.064573D+00 MO Center= 5.9D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 @@ -13403,16 +13410,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188549 13 O py 58 -0.181600 7 C py - 85 -0.180566 10 O py 94 0.164559 11 C py - 101 0.153707 12 C s + 112 -0.188549 13 O py 58 0.181600 7 C py + 85 0.180566 10 O py 94 -0.164559 11 C py + 101 -0.153707 12 C s Vector 26 Occ=2.000000D+00 E=-7.346594D-01 MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206723 11 C py 85 -0.198049 10 O py - 13 -0.170749 2 C py 22 0.166843 3 C py + 94 -0.206723 11 C py 85 0.198049 10 O py + 13 0.170749 2 C py 22 -0.166843 3 C py Vector 27 Occ=2.000000D+00 E=-7.187311D-01 MO Center= -7.9D-01, -3.2D-01, -1.1D-03, r^2= 6.3D+00 @@ -13427,7 +13434,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.242934 9 O py 103 0.227774 12 C py - 78 -0.209925 9 O s 77 -0.204292 9 O pz + 78 -0.209925 9 O s 77 -0.204293 9 O pz 41 0.183347 5 C pz 101 0.178094 12 C s 105 0.174302 12 C s 42 -0.167210 5 C s @@ -13506,11 +13513,11 @@ aspirin MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300347 13 O px 39 -0.282797 5 C px - 115 0.215865 13 O px 21 -0.199049 3 C px - 30 0.184028 4 C px 43 -0.172668 5 C px - 3 0.166833 1 C px 128 0.160288 19 H s - 132 -0.150760 21 H s + 111 -0.300347 13 O px 39 0.282797 5 C px + 115 -0.215865 13 O px 21 0.199049 3 C px + 30 -0.184028 4 C px 43 0.172668 5 C px + 3 -0.166833 1 C px 128 -0.160288 19 H s + 132 0.150760 21 H s Vector 39 Occ=2.000000D+00 E=-5.384268D-01 MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 @@ -13627,7 +13634,7 @@ aspirin MO Center= -2.2D+00, 1.2D+00, -1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.385695 14 H s 87 -0.856508 10 O s + 119 1.385694 14 H s 87 -0.856508 10 O s 42 -0.664305 5 C s 129 0.544518 19 H s 96 0.493313 11 C s 52 0.469875 6 C px 88 0.454547 10 O px 60 -0.434014 7 C s @@ -13667,11 +13674,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.394509 17 H s 123 -1.374324 16 H s - 24 -1.307485 3 C s 15 0.886530 2 C s - 121 0.862198 15 H s 131 0.854765 20 H s - 26 0.662634 3 C py 16 0.624950 2 C px - 17 0.552440 2 C py 7 0.530980 1 C px + 125 -1.394509 17 H s 123 1.374324 16 H s + 24 1.307485 3 C s 15 -0.886530 2 C s + 121 -0.862198 15 H s 131 -0.854765 20 H s + 26 -0.662634 3 C py 16 -0.624950 2 C px + 17 -0.552440 2 C py 7 -0.530980 1 C px Vector 56 Occ=0.000000D+00 E= 2.954085D-01 MO Center= 5.4D-01, 1.6D+00, -5.7D-02, r^2= 1.4D+01 @@ -13697,7 +13704,7 @@ aspirin MO Center= 3.1D-01, 2.3D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.341397 17 H s 26 1.155583 3 C py + 125 1.341398 17 H s 26 1.155583 3 C py 121 -1.144566 15 H s 43 -1.004459 5 C px 133 0.974135 21 H s 129 -0.965288 19 H s 7 -0.858965 1 C px 15 0.805776 2 C s @@ -13710,7 +13717,7 @@ aspirin 121 1.402382 15 H s 129 -1.305465 19 H s 125 -1.142741 17 H s 43 -1.118940 5 C px 133 1.087395 21 H s 26 -1.072305 3 C py - 7 1.031164 1 C px 60 0.746147 7 C s + 7 1.031163 1 C px 60 0.746147 7 C s 51 -0.713111 6 C s 52 -0.708087 6 C px Vector 60 Occ=0.000000D+00 E= 3.515612D-01 @@ -13737,17 +13744,17 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.171643 12 C s 42 -2.008397 5 C s - 44 1.632795 5 C py 107 1.499239 12 C py - 45 -1.003357 5 C pz 108 -0.721167 12 C pz - 33 -0.707908 4 C s 96 0.643346 11 C s - 17 -0.546211 2 C py 16 0.456076 2 C px + 105 -2.171643 12 C s 42 2.008397 5 C s + 44 -1.632795 5 C py 107 -1.499239 12 C py + 45 1.003357 5 C pz 108 0.721167 12 C pz + 33 0.707908 4 C s 96 -0.643346 11 C s + 17 0.546211 2 C py 16 -0.456076 2 C px Vector 63 Occ=0.000000D+00 E= 4.211621D-01 MO Center= 4.2D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.845135 7 C s 33 -1.765364 4 C s + 60 1.845135 7 C s 33 -1.765363 4 C s 24 1.667687 3 C s 26 1.265791 3 C py 34 1.143165 4 C px 96 1.093576 11 C s 51 -1.024137 6 C s 69 -0.999899 8 O s @@ -13759,7 +13766,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 96 2.136706 11 C s 6 1.590929 1 C s 60 -1.352347 7 C s 52 1.094503 6 C px - 25 0.892337 3 C px 33 -0.861694 4 C s + 25 0.892338 3 C px 33 -0.861694 4 C s 87 -0.765080 10 O s 89 0.763314 10 O py 62 0.739194 7 C py 15 0.721178 2 C s @@ -13777,20 +13784,20 @@ aspirin MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.735987 9 O s 108 -1.710963 12 C pz - 60 -1.672006 7 C s 96 1.197092 11 C s - 33 1.123077 4 C s 105 -1.113601 12 C s - 42 -1.050686 5 C s 107 1.027176 12 C py - 8 0.887681 1 C py 16 -0.812355 2 C px + 78 -1.735987 9 O s 108 1.710963 12 C pz + 60 1.672006 7 C s 96 -1.197092 11 C s + 33 -1.123077 4 C s 105 1.113601 12 C s + 42 1.050686 5 C s 107 -1.027176 12 C py + 8 -0.887681 1 C py 16 0.812355 2 C px Vector 67 Occ=0.000000D+00 E= 4.984895D-01 MO Center= 1.1D+00, -1.6D+00, -3.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.491130 2 C s 24 -2.380381 3 C s - 35 -2.064318 4 C py 7 1.514576 1 C px - 17 -1.449345 2 C py 6 1.267793 1 C s - 52 -1.225493 6 C px 97 -1.195199 11 C px + 15 2.491129 2 C s 24 -2.380382 3 C s + 35 -2.064317 4 C py 7 1.514576 1 C px + 17 -1.449345 2 C py 6 1.267791 1 C s + 52 -1.225492 6 C px 97 -1.195198 11 C px 33 -1.069498 4 C s 26 -0.907672 3 C py Vector 68 Occ=0.000000D+00 E= 4.990907D-01 @@ -13798,10 +13805,10 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 2.069361 6 C py 8 1.956604 1 C py - 60 -1.641120 7 C s 108 1.433077 12 C pz - 24 1.221120 3 C s 6 1.210695 1 C s - 51 -1.192705 6 C s 97 -1.134592 11 C px - 78 -1.123555 9 O s 15 1.079973 2 C s + 60 -1.641120 7 C s 108 1.433076 12 C pz + 24 1.221118 3 C s 6 1.210697 1 C s + 51 -1.192705 6 C s 97 -1.134593 11 C px + 78 -1.123555 9 O s 15 1.079975 2 C s Vector 69 Occ=0.000000D+00 E= 5.395031D-01 MO Center= 2.8D-01, 2.6D-01, -3.2D-03, r^2= 7.2D+00 @@ -13809,13 +13816,13 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 60 2.573447 7 C s 51 2.247806 6 C s 17 -1.559587 2 C py 108 1.454676 12 C pz - 98 1.380407 11 C py 6 -1.299327 1 C s + 98 1.380407 11 C py 6 -1.299326 1 C s 116 1.139706 13 O py 8 -1.098836 1 C py 107 1.063084 12 C py 53 -1.037786 6 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -13828,13 +13835,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01591397 y = -0.01552396 z = 0.08561681 + x = -0.01591396 y = -0.01552395 z = 0.08561681 moments of inertia (a.u.) ------------------ - 2439.367353051672 61.440464915249 44.005498291224 - 61.440464915249 1558.645696025613 -54.577625999304 - 44.005498291224 -54.577625999304 3626.287261357472 + 2439.367335491480 61.440479279650 44.005495908697 + 61.440479279650 1558.645690873960 -54.577623456823 + 44.005495908697 -54.577623456823 3626.287246507781 Mulliken analysis of the total density -------------------------------------- @@ -13870,16 +13877,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.758818 0.000000 2.265703 - 1 0 1 0 0.244035 0.000000 1.178323 + 1 1 0 0 0.758817 0.000000 2.265704 + 1 0 1 0 0.244035 0.000000 1.178324 1 0 0 1 -0.878327 0.000000 6.259117 - 2 2 0 0 -53.310749 0.000000 738.274507 - 2 1 1 0 -7.444321 0.000000 -45.009770 - 2 1 0 1 -0.343671 0.000000 -26.387071 - 2 0 2 0 -44.854257 0.000000 1261.823654 - 2 0 1 1 -3.633939 0.000000 15.312286 - 2 0 0 2 -62.311519 0.000000 98.085237 + 2 2 0 0 -53.310749 0.000000 738.274506 + 2 1 1 0 -7.444321 0.000000 -45.009778 + 2 1 0 1 -0.343671 0.000000 -26.387069 + 2 0 2 0 -44.854257 0.000000 1261.823647 + 2 0 1 1 -3.633939 0.000000 15.312285 + 2 0 0 2 -62.311519 0.000000 98.085234 Parallel integral file used 513 records with 0 large values @@ -13903,7 +13910,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 C 3.717267 -1.629090 -0.635683 -0.000058 -0.000464 0.000084 3 C 1.677895 -5.580088 0.270632 -0.000016 0.000211 0.000021 4 C 3.857813 -4.206441 -0.217250 -0.000152 0.000234 -0.000046 - 5 C 0.814530 6.515087 -0.580177 -0.000159 0.000083 0.000328 + 5 C 0.814529 6.515087 -0.580177 -0.000159 0.000083 0.000328 6 C -0.810950 -1.759941 -0.092029 -0.000040 -0.000703 -0.000040 7 C 1.404176 -0.416813 -0.567990 0.000040 0.000449 -0.000079 8 O -5.269008 -1.930293 0.412073 -0.000051 -0.000181 0.000098 @@ -13912,26 +13919,26 @@ rate(mb/s): 0.00e+00 0.00e+00 11 C -3.381241 -0.682647 0.012050 0.000110 0.000099 -0.000162 12 C 1.047123 3.994184 0.641724 0.000158 -0.000374 -0.000034 13 O 1.413489 2.146852 -1.132789 -0.000040 0.000004 0.000311 - 14 H -5.263320 2.423021 -0.239720 -0.000024 0.000062 0.000073 - 15 H -2.331598 -5.381842 0.699285 -0.000026 0.000075 -0.000034 + 14 H -5.263319 2.423021 -0.239720 -0.000024 0.000062 0.000073 + 15 H -2.331598 -5.381842 0.699284 -0.000026 0.000075 -0.000034 16 H 5.372456 -0.531939 -1.022832 0.000041 0.000070 0.000022 17 H 1.774155 -7.576044 0.598151 -0.000019 -0.000001 -0.000063 - 18 H 5.659316 -5.132839 -0.269236 0.000020 0.000053 0.000035 - 19 H -0.759908 6.488963 -1.882073 -0.000033 0.000034 -0.000146 + 18 H 5.659316 -5.132839 -0.269235 0.000020 0.000053 0.000035 + 19 H -0.759908 6.488962 -1.882073 -0.000033 0.000034 -0.000146 20 H 0.531090 7.945317 0.841711 -0.000016 -0.000038 -0.000120 21 H 2.505710 6.928911 -1.653656 0.000124 0.000115 -0.000035 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 15.09 | + | CPU | 0.07 | 13.00 | ---------------------------------------- - | WALL | 0.07 | 15.09 | + | WALL | 0.07 | 13.01 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -644.67568890 -4.7D-06 0.00032 0.00009 0.00393 0.01155 862.7 +@ 9 -644.67568890 -4.7D-06 0.00032 0.00009 0.00393 0.01155 386.0 ok ok @@ -13981,7 +13988,7 @@ rate(mb/s): 0.00e+00 0.00e+00 36 Bend 5 12 9 126.92761 -0.00009 37 Bend 5 12 13 110.72289 0.00008 38 Bend 6 1 15 117.98731 -0.00003 - 39 Bend 6 7 13 122.67409 0.00018 + 39 Bend 6 7 13 122.67408 0.00018 40 Bend 6 11 8 123.63484 -0.00010 41 Bend 6 11 10 116.17844 0.00005 42 Bend 7 2 16 118.53463 -0.00003 @@ -13999,7 +14006,7 @@ rate(mb/s): 0.00e+00 0.00e+00 54 Torsion 1 3 4 2 0.13351 -0.00001 55 Torsion 1 3 4 18 -179.97226 -0.00001 56 Torsion 1 6 7 2 0.39665 -0.00000 - 57 Torsion 1 6 7 13 176.76386 -0.00002 + 57 Torsion 1 6 7 13 176.76385 -0.00002 58 Torsion 1 6 11 8 -0.69146 0.00002 59 Torsion 1 6 11 10 179.49048 -0.00005 60 Torsion 2 4 3 17 -179.93578 -0.00002 @@ -14011,7 +14018,7 @@ rate(mb/s): 0.00e+00 0.00e+00 66 Torsion 3 4 2 16 -179.75405 -0.00000 67 Torsion 4 2 7 6 -0.28474 0.00000 68 Torsion 4 2 7 13 -176.87138 0.00001 - 69 Torsion 4 3 1 6 -0.01327 0.00001 + 69 Torsion 4 3 1 6 -0.01326 0.00001 70 Torsion 4 3 1 15 179.89105 0.00000 71 Torsion 5 12 13 7 -172.34015 0.00007 72 Torsion 6 1 3 17 -179.94428 0.00001 @@ -14023,7 +14030,7 @@ rate(mb/s): 0.00e+00 0.00e+00 78 Torsion 7 6 11 8 179.32162 0.00004 79 Torsion 7 6 11 10 -0.49644 -0.00003 80 Torsion 7 13 12 9 9.17011 0.00006 - 81 Torsion 8 11 10 14 1.75002 -0.00000 + 81 Torsion 8 11 10 14 1.75003 -0.00000 82 Torsion 9 12 5 19 -122.49469 -0.00003 83 Torsion 9 12 5 20 -1.48611 -0.00001 84 Torsion 9 12 5 21 119.43653 -0.00003 @@ -14052,8 +14059,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -14068,7 +14075,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 862.9s + Forming initial guess at 386.2s Loading old vectors from job with title : @@ -14076,7 +14083,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 862.9s + Starting SCF solution at 386.2s @@ -14089,10 +14096,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.000D+06 #integrals = 2.237D+07 #direct = 0.0% #cached =100.0% @@ -14100,20 +14107,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756799747 8.82D-03 1.25D-03 404.6 - 2 -644.6756916206 3.60D-04 6.79D-05 407.0 - 3 -644.6756916265 5.22D-06 1.74D-06 408.7 + 1 -644.6756799743 8.82D-03 1.25D-03 365.7 + 2 -644.6756916206 3.60D-04 6.79D-05 368.0 + 3 -644.6756916265 5.22D-06 1.74D-06 369.6 Final RHF results ------------------ - Total SCF energy = -644.675691626467 - One-electron energy = -2441.645464385148 - Two-electron energy = 1010.539958255311 - Nuclear repulsion energy = 786.429814503370 + Total SCF energy = -644.675691626451 + One-electron energy = -2441.645464250645 + Two-electron energy = 1010.539958188415 + Nuclear repulsion energy = 786.429814435779 - Time for solution = 13.6s + Time for solution = 12.8s Final eigenvalues @@ -14203,9 +14210,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371516 9 O s 114 0.371695 13 O s - 74 -0.352955 9 O s 110 0.271501 13 O s - 104 -0.212473 12 C pz 73 0.161571 9 O s + 78 0.371516 9 O s 114 -0.371695 13 O s + 74 0.352955 9 O s 110 -0.271501 13 O s + 104 0.212473 12 C pz 73 -0.161571 9 O s Vector 17 Occ=2.000000D+00 E=-1.382771D+00 MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 @@ -14227,9 +14234,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.237025 4 C s 47 0.237768 6 C s - 33 -0.159713 4 C s 20 -0.156548 3 C s - 51 0.156747 6 C s + 29 0.237025 4 C s 47 -0.237768 6 C s + 33 0.159713 4 C s 20 0.156548 3 C s + 51 -0.156747 6 C s Vector 20 Occ=2.000000D+00 E=-1.064534D+00 MO Center= 5.9D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 @@ -14272,16 +14279,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188466 13 O py 58 -0.181507 7 C py - 85 -0.180600 10 O py 94 0.164651 11 C py - 101 0.153801 12 C s + 112 -0.188466 13 O py 58 0.181507 7 C py + 85 0.180600 10 O py 94 -0.164651 11 C py + 101 -0.153801 12 C s Vector 26 Occ=2.000000D+00 E=-7.346367D-01 MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206686 11 C py 85 -0.198105 10 O py - 13 -0.170615 2 C py 22 0.166861 3 C py + 94 -0.206686 11 C py 85 0.198105 10 O py + 13 0.170615 2 C py 22 -0.166861 3 C py Vector 27 Occ=2.000000D+00 E=-7.187332D-01 MO Center= -8.0D-01, -3.2D-01, -1.7D-03, r^2= 6.3D+00 @@ -14375,11 +14382,11 @@ aspirin MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300425 13 O px 39 -0.282487 5 C px - 115 0.215903 13 O px 21 -0.199148 3 C px - 30 0.184212 4 C px 43 -0.172495 5 C px - 3 0.166841 1 C px 128 0.160239 19 H s - 132 -0.150473 21 H s + 111 -0.300425 13 O px 39 0.282487 5 C px + 115 -0.215903 13 O px 21 0.199148 3 C px + 30 -0.184212 4 C px 43 0.172495 5 C px + 3 -0.166841 1 C px 128 -0.160239 19 H s + 132 0.150473 21 H s Vector 39 Occ=2.000000D+00 E=-5.384531D-01 MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 @@ -14536,11 +14543,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.393994 17 H s 123 -1.373930 16 H s - 24 -1.306789 3 C s 15 0.886292 2 C s - 121 0.861563 15 H s 131 0.855559 20 H s - 26 0.662263 3 C py 16 0.624441 2 C px - 17 0.552241 2 C py 7 0.530346 1 C px + 125 -1.393994 17 H s 123 1.373930 16 H s + 24 1.306789 3 C s 15 -0.886292 2 C s + 121 -0.861563 15 H s 131 -0.855559 20 H s + 26 -0.662263 3 C py 16 -0.624441 2 C px + 17 -0.552241 2 C py 7 -0.530346 1 C px Vector 56 Occ=0.000000D+00 E= 2.954113D-01 MO Center= 5.4D-01, 1.6D+00, -5.6D-02, r^2= 1.4D+01 @@ -14606,11 +14613,11 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.176516 12 C s 42 -2.006999 5 C s - 44 1.633256 5 C py 107 1.497365 12 C py - 45 -1.003163 5 C pz 108 -0.717806 12 C pz - 33 -0.708110 4 C s 96 0.647017 11 C s - 17 -0.545569 2 C py 16 0.455738 2 C px + 105 -2.176516 12 C s 42 2.006999 5 C s + 44 -1.633256 5 C py 107 -1.497365 12 C py + 45 1.003163 5 C pz 108 0.717806 12 C pz + 33 0.708110 4 C s 96 -0.647017 11 C s + 17 0.545569 2 C py 16 -0.455738 2 C px Vector 63 Occ=0.000000D+00 E= 4.211400D-01 MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 @@ -14646,11 +14653,11 @@ aspirin MO Center= 2.1D-01, 7.4D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.730749 9 O s 108 -1.703964 12 C pz - 60 -1.673559 7 C s 96 1.201045 11 C s - 33 1.123399 4 C s 105 -1.109134 12 C s - 42 -1.051430 5 C s 107 1.031285 12 C py - 8 0.893227 1 C py 16 -0.815739 2 C px + 78 -1.730749 9 O s 108 1.703964 12 C pz + 60 1.673559 7 C s 96 -1.201045 11 C s + 33 -1.123399 4 C s 105 1.109134 12 C s + 42 1.051430 5 C s 107 -1.031285 12 C py + 8 -0.893227 1 C py 16 0.815739 2 C px Vector 67 Occ=0.000000D+00 E= 4.984811D-01 MO Center= 1.1D+00, -1.6D+00, -3.8D-02, r^2= 7.1D+00 @@ -14684,7 +14691,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -14701,9 +14708,9 @@ rate(mb/s): 0.00e+00 0.00e+00 moments of inertia (a.u.) ------------------ - 2438.466824365610 62.696956246431 44.406615386355 - 62.696956246431 1558.528718463103 -54.231428114748 - 44.406615386355 -54.231428114748 3624.847545396664 + 2438.466825521532 62.696956073062 44.406615263580 + 62.696956073062 1558.528718267536 -54.231428441455 + 44.406615263580 -54.231428441455 3624.847546741201 Mulliken analysis of the total density -------------------------------------- @@ -14746,7 +14753,7 @@ rate(mb/s): 0.00e+00 0.00e+00 2 2 0 0 -53.310689 0.000000 738.106180 2 1 1 0 -7.435636 0.000000 -45.659567 2 1 0 1 -0.330253 0.000000 -26.596834 - 2 0 2 0 -44.842460 0.000000 1261.245814 + 2 0 2 0 -44.842460 0.000000 1261.245815 2 0 1 1 -3.631271 0.000000 15.141131 2 0 0 2 -62.309502 0.000000 98.197607 @@ -14769,27 +14776,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33077012 -2.30420612 0.17779892 - 2 C 6.0000 1.96768825 -0.86271155 -0.34015463 - 3 C 6.0000 0.88860343 -2.95244746 0.14551974 - 4 C 6.0000 2.04207265 -2.22664760 -0.11680838 - 5 C 6.0000 0.43034789 3.44694554 -0.30464435 - 6 C 6.0000 -0.42825266 -0.92992343 -0.04734825 - 7 C 6.0000 0.74383790 -0.22074116 -0.30209598 - 8 O 8.0000 -2.78795777 -1.01795282 0.21855947 - 9 O 8.0000 0.51847532 1.87147114 1.52040503 - 10 O 8.0000 -1.88502593 0.97066503 -0.20261155 - 11 C 6.0000 -1.78842228 -0.35935019 0.00630674 - 12 C 6.0000 0.55172907 2.11197467 0.33993483 - 13 O 8.0000 0.74879522 1.13613553 -0.60071554 - 14 H 1.0000 -2.78446728 1.28312194 -0.13381480 - 15 H 1.0000 -1.23250980 -2.84601809 0.37632081 - 16 H 1.0000 2.84322889 -0.28288782 -0.54797917 - 17 H 1.0000 0.93945028 -4.00826649 0.32127107 - 18 H 1.0000 2.99492110 -2.71767473 -0.14609890 - 19 H 1.0000 -0.40133300 3.43404288 -0.99508193 - 20 H 1.0000 0.27911004 4.20237463 0.44918566 - 21 H 1.0000 1.32608689 3.66632498 -0.87086456 + 1 C 6.0000 -0.33077012 -2.30420612 0.17779896 + 2 C 6.0000 1.96768824 -0.86271156 -0.34015468 + 3 C 6.0000 0.88860343 -2.95244745 0.14551977 + 4 C 6.0000 2.04207265 -2.22664760 -0.11680841 + 5 C 6.0000 0.43034792 3.44694556 -0.30464432 + 6 C 6.0000 -0.42825266 -0.92992343 -0.04734823 + 7 C 6.0000 0.74383789 -0.22074115 -0.30209599 + 8 O 8.0000 -2.78795777 -1.01795285 0.21855947 + 9 O 8.0000 0.51847526 1.87147114 1.52040504 + 10 O 8.0000 -1.88502595 0.97066500 -0.20261160 + 11 C 6.0000 -1.78842229 -0.35935021 0.00630672 + 12 C 6.0000 0.55172908 2.11197467 0.33993485 + 13 O 8.0000 0.74879523 1.13613554 -0.60071552 + 14 H 1.0000 -2.78446730 1.28312190 -0.13381488 + 15 H 1.0000 -1.23250980 -2.84601807 0.37632089 + 16 H 1.0000 2.84322887 -0.28288783 -0.54797925 + 17 H 1.0000 0.93945029 -4.00826648 0.32127113 + 18 H 1.0000 2.99492109 -2.71767472 -0.14609896 + 19 H 1.0000 -0.40133296 3.43404292 -0.99508193 + 20 H 1.0000 0.27911006 4.20237464 0.44918570 + 21 H 1.0000 1.32608692 3.66632500 -0.87086453 Atomic Mass ----------- @@ -14799,13 +14806,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.4903279434 + Effective nuclear repulsion energy (a.u.) 786.4903269647 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.2294735029 1.1922745710 6.2154774639 + 2.2294726673 1.1922738649 6.2154776272 NWChem SCF Module ----------------- @@ -14822,8 +14829,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -14838,7 +14845,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 902.9s + Forming initial guess at 400.8s Loading old vectors from job with title : @@ -14846,7 +14853,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 903.0s + Starting SCF solution at 400.8s @@ -14859,10 +14866,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.001D+06 #integrals = 2.238D+07 #direct = 0.0% #cached =100.0% @@ -14870,20 +14877,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756812913 8.76D-03 1.25D-03 418.9 - 2 -644.6756927620 3.62D-04 6.89D-05 421.3 - 3 -644.6756927679 5.20D-06 1.73D-06 423.2 + 1 -644.6756812909 8.76D-03 1.25D-03 378.8 + 2 -644.6756927620 3.62D-04 6.89D-05 381.1 + 3 -644.6756927680 5.20D-06 1.73D-06 382.6 Final RHF results ------------------ - Total SCF energy = -644.675692767937 - One-electron energy = -2441.767422702667 - Two-electron energy = 1010.601401991322 - Nuclear repulsion energy = 786.490327943408 + Total SCF energy = -644.675692767977 + One-electron energy = -2441.767420740820 + Two-electron energy = 1010.601401008188 + Nuclear repulsion energy = 786.490326964655 - Time for solution = 13.8s + Time for solution = 12.7s Final eigenvalues @@ -14997,9 +15004,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236904 4 C s 47 0.237488 6 C s - 33 -0.159620 4 C s 20 -0.156925 3 C s - 51 0.156455 6 C s + 29 0.236904 4 C s 47 -0.237488 6 C s + 33 0.159620 4 C s 20 0.156925 3 C s + 51 -0.156455 6 C s Vector 20 Occ=2.000000D+00 E=-1.064495D+00 MO Center= 5.8D-01, 8.9D-02, -1.3D-01, r^2= 6.4D+00 @@ -15042,16 +15049,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188383 13 O py 58 -0.181414 7 C py - 85 -0.180633 10 O py 94 0.164743 11 C py - 101 0.153893 12 C s + 112 -0.188383 13 O py 58 0.181414 7 C py + 85 0.180633 10 O py 94 -0.164743 11 C py + 101 -0.153893 12 C s Vector 26 Occ=2.000000D+00 E=-7.346142D-01 MO Center= -3.0D-02, -7.8D-01, 5.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206648 11 C py 85 -0.198161 10 O py - 13 -0.170480 2 C py 22 0.166878 3 C py + 94 -0.206648 11 C py 85 0.198161 10 O py + 13 0.170480 2 C py 22 -0.166878 3 C py Vector 27 Occ=2.000000D+00 E=-7.187352D-01 MO Center= -8.0D-01, -3.2D-01, -2.2D-03, r^2= 6.3D+00 @@ -15139,17 +15146,17 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 40 0.266438 5 C py 41 0.234299 5 C pz 130 0.233761 20 H s 22 -0.174807 3 C py - 131 0.169567 20 H s + 131 0.169566 20 H s Vector 38 Occ=2.000000D+00 E=-5.619723D-01 MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300502 13 O px 39 -0.282177 5 C px - 115 0.215941 13 O px 21 -0.199246 3 C px - 30 0.184392 4 C px 43 -0.172321 5 C px - 3 0.166848 1 C px 128 0.160190 19 H s - 132 -0.150186 21 H s + 111 -0.300502 13 O px 39 0.282177 5 C px + 115 -0.215941 13 O px 21 0.199246 3 C px + 30 -0.184392 4 C px 43 0.172321 5 C px + 3 -0.166848 1 C px 128 -0.160190 19 H s + 132 0.150186 21 H s Vector 39 Occ=2.000000D+00 E=-5.384793D-01 MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 @@ -15202,7 +15209,7 @@ aspirin 71 0.255082 8 O py 52 -0.244056 6 C px 75 0.228752 9 O px 85 0.183759 10 O py 89 0.184671 10 O py 70 -0.182013 8 O px - 48 -0.175270 6 C px 79 0.173812 9 O px + 48 -0.175270 6 C px 79 0.173811 9 O px Vector 45 Occ=2.000000D+00 E=-4.543345D-01 MO Center= 3.3D-01, 1.7D+00, 8.6D-01, r^2= 3.5D+00 @@ -15228,7 +15235,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 23 0.295692 3 C pz 59 -0.294495 7 C pz 27 0.252515 3 C pz 14 -0.241938 2 C pz - 5 0.229392 1 C pz 63 -0.216633 7 C pz + 5 0.229392 1 C pz 63 -0.216634 7 C pz 18 -0.208187 2 C pz 9 0.193380 1 C pz 113 0.151405 13 O pz @@ -15267,7 +15274,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.385159 14 H s 87 -0.856193 10 O s - 42 -0.665271 5 C s 129 0.544448 19 H s + 42 -0.665271 5 C s 129 0.544447 19 H s 96 0.494273 11 C s 52 0.471044 6 C px 88 0.454023 10 O px 60 -0.435010 7 C s 133 0.364001 21 H s 33 -0.335080 4 C s @@ -15306,11 +15313,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.393490 17 H s 123 -1.373529 16 H s - 24 -1.306092 3 C s 15 0.886045 2 C s - 121 0.860937 15 H s 131 0.856329 20 H s - 26 0.661905 3 C py 16 0.623927 2 C px - 17 0.552036 2 C py 7 0.529711 1 C px + 125 -1.393490 17 H s 123 1.373529 16 H s + 24 1.306092 3 C s 15 -0.886045 2 C s + 121 -0.860937 15 H s 131 -0.856329 20 H s + 26 -0.661905 3 C py 16 -0.623927 2 C px + 17 -0.552036 2 C py 7 -0.529711 1 C px Vector 56 Occ=0.000000D+00 E= 2.954140D-01 MO Center= 5.4D-01, 1.6D+00, -5.5D-02, r^2= 1.4D+01 @@ -15336,7 +15343,7 @@ aspirin MO Center= 3.2D-01, 2.0D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.346038 17 H s 26 1.161483 3 C py + 125 1.346038 17 H s 26 1.161482 3 C py 121 -1.147153 15 H s 43 -1.000673 5 C px 129 -0.964213 19 H s 133 0.967839 21 H s 7 -0.863031 1 C px 15 0.802474 2 C s @@ -15346,8 +15353,8 @@ aspirin MO Center= 7.9D-02, 5.4D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.398853 15 H s 129 -1.311081 19 H s - 125 -1.138177 17 H s 43 -1.122068 5 C px + 121 1.398853 15 H s 129 -1.311080 19 H s + 125 -1.138178 17 H s 43 -1.122067 5 C px 133 1.088994 21 H s 26 -1.066881 3 C py 7 1.026465 1 C px 60 0.745794 7 C s 51 -0.710563 6 C s 52 -0.707516 6 C px @@ -15362,7 +15369,7 @@ aspirin 8 0.524112 1 C py 35 0.518861 4 C py 9 -0.503055 1 C pz 60 0.485544 7 C s - Vector 61 Occ=0.000000D+00 E= 3.714437D-01 + Vector 61 Occ=0.000000D+00 E= 3.714438D-01 MO Center= 3.6D-01, -9.6D-01, -3.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -15376,21 +15383,21 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.181306 12 C s 42 -2.005582 5 C s - 44 1.633688 5 C py 107 1.495476 12 C py - 45 -1.002946 5 C pz 108 -0.714466 12 C pz - 33 -0.708384 4 C s 96 0.650694 11 C s - 17 -0.544970 2 C py 16 0.455436 2 C px + 105 -2.181306 12 C s 42 2.005582 5 C s + 44 -1.633688 5 C py 107 -1.495476 12 C py + 45 1.002946 5 C pz 108 0.714466 12 C pz + 33 0.708384 4 C s 96 -0.650694 11 C s + 17 0.544970 2 C py 16 -0.455436 2 C px Vector 63 Occ=0.000000D+00 E= 4.211184D-01 MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.846967 7 C s 33 -1.763617 4 C s - 24 1.667827 3 C s 26 1.266171 3 C py + 60 1.846967 7 C s 33 -1.763618 4 C s + 24 1.667826 3 C s 26 1.266171 3 C py 34 1.142290 4 C px 96 1.088524 11 C s 51 -1.021928 6 C s 69 -0.999722 8 O s - 15 -0.987416 2 C s 17 -0.940329 2 C py + 15 -0.987415 2 C s 17 -0.940329 2 C py Vector 64 Occ=0.000000D+00 E= 4.293285D-01 MO Center= -7.7D-01, -3.7D-01, 5.7D-02, r^2= 6.1D+00 @@ -15416,45 +15423,45 @@ aspirin MO Center= 2.1D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.725447 9 O s 108 -1.696878 12 C pz - 60 -1.675130 7 C s 96 1.204917 11 C s - 33 1.123701 4 C s 105 -1.104651 12 C s - 42 -1.052141 5 C s 107 1.035366 12 C py - 8 0.898802 1 C py 16 -0.819120 2 C px + 78 -1.725447 9 O s 108 1.696878 12 C pz + 60 1.675130 7 C s 96 -1.204917 11 C s + 33 -1.123701 4 C s 105 1.104651 12 C s + 42 1.052141 5 C s 107 -1.035366 12 C py + 8 -0.898802 1 C py 16 0.819120 2 C px Vector 67 Occ=0.000000D+00 E= 4.984725D-01 MO Center= 1.1D+00, -1.6D+00, -4.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.505309 2 C s 24 -2.358924 3 C s + 15 2.505310 2 C s 24 -2.358923 3 C s 35 -2.065414 4 C py 7 1.504339 1 C px - 17 -1.443834 2 C py 6 1.283026 1 C s - 52 -1.230092 6 C px 97 -1.210844 11 C px + 17 -1.443834 2 C py 6 1.283028 1 C s + 52 -1.230092 6 C px 97 -1.210846 11 C px 33 -1.071717 4 C s 26 -0.900653 3 C py Vector 68 Occ=0.000000D+00 E= 4.989170D-01 MO Center= 6.5D-02, -1.6D-01, 1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.054240 6 C py 8 1.943834 1 C py - 60 -1.626478 7 C s 108 1.458821 12 C pz - 24 1.249093 3 C s 6 1.183429 1 C s + 53 2.054239 6 C py 8 1.943833 1 C py + 60 -1.626479 7 C s 108 1.458822 12 C pz + 24 1.249096 3 C s 6 1.183427 1 C s 51 -1.178634 6 C s 78 -1.143930 9 O s - 97 -1.114922 11 C px 114 1.067996 13 O s + 97 -1.114921 11 C px 114 1.067996 13 O s Vector 69 Occ=0.000000D+00 E= 5.392222D-01 MO Center= 2.8D-01, 2.5D-01, -4.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.576868 7 C s 51 2.248248 6 C s + 60 2.576869 7 C s 51 2.248248 6 C s 17 -1.559557 2 C py 108 1.450778 12 C pz - 98 1.378327 11 C py 6 -1.301720 1 C s + 98 1.378328 11 C py 6 -1.301720 1 C s 116 1.139555 13 O py 8 -1.106954 1 C py 107 1.058738 12 C py 53 -1.046288 6 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -15467,13 +15474,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01633764 y = -0.01535426 z = 0.08510559 + x = -0.01633765 y = -0.01535427 z = 0.08510560 moments of inertia (a.u.) ------------------ - 2437.571626198533 63.942942802835 44.804929342169 - 63.942942802835 1558.413359718202 -53.887086880784 - 44.804929342169 -53.887086880784 3623.416951804516 + 2437.571642066019 63.942933494078 44.804933206264 + 63.942933494078 1558.413364028395 -53.887088565140 + 44.804933206264 -53.887088565140 3623.416963055327 Mulliken analysis of the total density -------------------------------------- @@ -15509,16 +15516,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 94.000000 - 1 1 0 0 0.761902 0.000000 2.229474 - 1 0 1 0 0.244539 0.000000 1.192275 - 1 0 0 1 -0.878956 0.000000 6.215477 + 1 1 0 0 0.761902 0.000000 2.229473 + 1 0 1 0 0.244539 0.000000 1.192274 + 1 0 0 1 -0.878956 0.000000 6.215478 2 2 0 0 -53.310691 0.000000 737.939162 - 2 1 1 0 -7.427024 0.000000 -46.303947 - 2 1 0 1 -0.316938 0.000000 -26.805107 - 2 0 2 0 -44.830784 0.000000 1260.671185 + 2 1 1 0 -7.427024 0.000000 -46.303942 + 2 1 0 1 -0.316938 0.000000 -26.805109 + 2 0 2 0 -44.830784 0.000000 1260.671192 2 0 1 1 -3.628588 0.000000 14.970938 - 2 0 0 2 -62.307398 0.000000 98.309544 + 2 0 0 2 -62.307398 0.000000 98.309546 Parallel integral file used 513 records with 0 large values @@ -15547,30 +15554,30 @@ rate(mb/s): 0.00e+00 0.00e+00 7 C 1.405650 -0.417140 -0.570879 -0.000163 0.000107 0.000025 8 O -5.268476 -1.923652 0.413018 0.000210 0.000353 -0.000085 9 O 0.979776 3.536568 2.873149 0.000064 -0.000034 0.000141 - 10 O -3.562182 1.834291 -0.382880 -0.000219 -0.000081 0.000052 + 10 O -3.562183 1.834291 -0.382880 -0.000219 -0.000081 0.000052 11 C -3.379628 -0.679073 0.011918 -0.000202 -0.000155 -0.000014 12 C 1.042617 3.991053 0.642384 0.000136 -0.000059 -0.000196 13 O 1.415018 2.146985 -1.135188 -0.000141 0.000001 0.000055 14 H -5.261880 2.424749 -0.252873 0.000083 0.000013 0.000037 15 H -2.329106 -5.378194 0.711143 0.000003 0.000054 0.000002 - 16 H 5.372924 -0.534580 -1.035530 -0.000024 -0.000003 0.000020 + 16 H 5.372923 -0.534580 -1.035531 -0.000024 -0.000003 0.000020 17 H 1.775304 -7.574525 0.607114 0.000019 -0.000004 -0.000027 18 H 5.659580 -5.135661 -0.276087 -0.000001 0.000010 0.000020 19 H -0.758409 6.489400 -1.880432 0.000107 -0.000012 -0.000093 - 20 H 0.527441 7.941337 0.848838 -0.000025 -0.000018 0.000033 + 20 H 0.527442 7.941337 0.848838 -0.000025 -0.000018 0.000033 21 H 2.505941 6.928350 -1.645695 -0.000012 0.000046 -0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.09 | 15.31 | + | CPU | 0.07 | 12.80 | ---------------------------------------- - | WALL | 0.09 | 15.30 | + | WALL | 0.07 | 12.81 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -644.67569277 -3.9D-06 0.00038 0.00006 0.00469 0.01315 973.3 +@ 10 -644.67569277 -3.9D-06 0.00038 0.00006 0.00469 0.01315 428.2 ok ok @@ -15615,7 +15622,7 @@ rate(mb/s): 0.00e+00 0.00e+00 31 Bend 3 1 15 120.68819 0.00001 32 Bend 3 4 18 120.27912 0.00001 33 Bend 4 2 7 120.04709 0.00002 - 34 Bend 4 2 16 121.40755 -0.00000 + 34 Bend 4 2 16 121.40756 -0.00000 35 Bend 4 3 17 120.45465 0.00000 36 Bend 5 12 9 126.96520 -0.00001 37 Bend 5 12 13 110.70636 0.00005 @@ -15636,7 +15643,7 @@ rate(mb/s): 0.00e+00 0.00e+00 52 Bend 19 5 21 107.76147 -0.00004 53 Bend 20 5 21 109.87636 -0.00000 54 Torsion 1 3 4 2 0.18486 -0.00001 - 55 Torsion 1 3 4 18 -179.91648 -0.00001 + 55 Torsion 1 3 4 18 -179.91647 -0.00001 56 Torsion 1 6 7 2 0.45717 -0.00001 57 Torsion 1 6 7 13 176.88774 -0.00001 58 Torsion 1 6 11 8 -0.68201 -0.00001 @@ -15645,7 +15652,7 @@ rate(mb/s): 0.00e+00 0.00e+00 61 Torsion 2 7 6 11 -179.42743 -0.00002 62 Torsion 2 7 13 12 -108.16832 0.00003 63 Torsion 3 1 6 7 -0.26020 0.00001 - 64 Torsion 3 1 6 11 179.63564 0.00002 + 64 Torsion 3 1 6 11 179.63563 0.00002 65 Torsion 3 4 2 7 0.00990 0.00001 66 Torsion 3 4 2 16 -179.76785 0.00000 67 Torsion 4 2 7 6 -0.33793 -0.00000 @@ -15653,7 +15660,7 @@ rate(mb/s): 0.00e+00 0.00e+00 69 Torsion 4 3 1 6 -0.05650 -0.00000 70 Torsion 4 3 1 15 179.87048 0.00001 71 Torsion 5 12 13 7 -172.38787 0.00006 - 72 Torsion 6 1 3 17 -179.99636 -0.00000 + 72 Torsion 6 1 3 17 -179.99637 -0.00000 73 Torsion 6 7 2 16 179.44613 0.00001 74 Torsion 6 7 13 12 75.25101 0.00003 75 Torsion 6 11 10 14 -178.56086 0.00004 @@ -15666,7 +15673,7 @@ rate(mb/s): 0.00e+00 0.00e+00 82 Torsion 9 12 5 19 -122.39373 -0.00003 83 Torsion 9 12 5 20 -1.37934 -0.00000 84 Torsion 9 12 5 21 119.57104 -0.00001 - 85 Torsion 11 6 1 15 -0.29325 0.00001 + 85 Torsion 11 6 1 15 -0.29326 0.00001 86 Torsion 11 6 7 13 -2.99686 -0.00002 87 Torsion 13 7 2 16 2.80119 0.00001 88 Torsion 13 12 5 19 59.16909 -0.00006 @@ -15691,8 +15698,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -15707,7 +15714,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 973.5s + Forming initial guess at 428.5s Loading old vectors from job with title : @@ -15715,7 +15722,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 973.5s + Starting SCF solution at 428.5s @@ -15728,10 +15735,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -15739,18 +15746,18 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756682918 1.36D-02 2.19D-03 448.6 - 2 -644.6756944880 3.78D-04 6.79D-05 450.6 - 3 -644.6756944966 5.55D-06 1.55D-06 452.6 + 1 -644.6756682910 1.36D-02 2.19D-03 405.1 + 2 -644.6756944879 3.78D-04 6.79D-05 407.2 + 3 -644.6756944965 5.55D-06 1.55D-06 409.3 Final RHF results ------------------ - Total SCF energy = -644.675694496621 - One-electron energy = -2441.862495191641 - Two-electron energy = 1010.649726516648 - Nuclear repulsion energy = 786.537074178372 + Total SCF energy = -644.675694496508 + One-electron energy = -2441.862496355394 + Two-electron energy = 1010.649727106432 + Nuclear repulsion energy = 786.537074752454 Time for solution = 13.4s @@ -15820,7 +15827,7 @@ aspirin ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 14 Occ=2.000000D+00 E=-1.498238D+00 + Vector 14 Occ=2.000000D+00 E=-1.498237D+00 MO Center= -1.4D+00, 5.0D-01, -1.1D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -15842,9 +15849,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371479 9 O s 114 0.371976 13 O s - 74 -0.352879 9 O s 110 0.271741 13 O s - 104 -0.212410 12 C pz 73 0.161537 9 O s + 78 0.371479 9 O s 114 -0.371976 13 O s + 74 0.352879 9 O s 110 -0.271741 13 O s + 104 0.212410 12 C pz 73 -0.161537 9 O s Vector 17 Occ=2.000000D+00 E=-1.382726D+00 MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 @@ -15866,9 +15873,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236811 4 C s 47 0.237352 6 C s - 33 -0.159533 4 C s 20 -0.156972 3 C s - 51 0.156262 6 C s + 29 0.236811 4 C s 47 -0.237352 6 C s + 33 0.159533 4 C s 20 0.156972 3 C s + 51 -0.156262 6 C s Vector 20 Occ=2.000000D+00 E=-1.064516D+00 MO Center= 5.8D-01, 9.2D-02, -1.3D-01, r^2= 6.4D+00 @@ -15911,16 +15918,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188235 13 O py 58 -0.181270 7 C py - 85 -0.180772 10 O py 94 0.164809 11 C py - 101 0.153928 12 C s + 112 -0.188235 13 O py 58 0.181270 7 C py + 85 0.180772 10 O py 94 -0.164809 11 C py + 101 -0.153928 12 C s Vector 26 Occ=2.000000D+00 E=-7.345276D-01 MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206435 11 C py 85 -0.197952 10 O py - 13 -0.170417 2 C py 22 0.166858 3 C py + 94 -0.206435 11 C py 85 0.197952 10 O py + 13 0.170417 2 C py 22 -0.166858 3 C py Vector 27 Occ=2.000000D+00 E=-7.187443D-01 MO Center= -8.0D-01, -3.2D-01, -2.3D-03, r^2= 6.3D+00 @@ -15976,7 +15983,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.208413 1 C px 12 0.208064 2 C px - 39 0.169280 5 C px 57 -0.152175 7 C px + 39 0.169280 5 C px 57 -0.152174 7 C px Vector 34 Occ=2.000000D+00 E=-6.257866D-01 MO Center= 6.5D-01, -6.2D-01, -6.0D-02, r^2= 6.8D+00 @@ -16014,10 +16021,10 @@ aspirin MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300764 13 O px 39 -0.281690 5 C px - 115 0.216114 13 O px 21 -0.199276 3 C px - 30 0.184520 4 C px 43 -0.172088 5 C px - 3 0.166754 1 C px 128 0.160194 19 H s + 111 -0.300764 13 O px 39 0.281690 5 C px + 115 -0.216114 13 O px 21 0.199276 3 C px + 30 -0.184520 4 C px 43 0.172088 5 C px + 3 -0.166754 1 C px 128 -0.160194 19 H s Vector 39 Occ=2.000000D+00 E=-5.385195D-01 MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 @@ -16114,7 +16121,7 @@ aspirin MO Center= 8.0D-01, -1.5D+00, -6.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501897 1 C pz 18 0.487835 2 C pz + 9 0.501897 1 C pz 18 0.487834 2 C pz 27 -0.478501 3 C pz 63 -0.458311 7 C pz 59 -0.304002 7 C pz 5 0.271602 1 C pz 14 0.263628 2 C pz 23 -0.254508 3 C pz @@ -16140,7 +16147,7 @@ aspirin 88 0.454134 10 O px 60 -0.435327 7 C s 133 0.364860 21 H s 33 -0.334711 4 C s - Vector 52 Occ=0.000000D+00 E= 2.199154D-01 + Vector 52 Occ=0.000000D+00 E= 2.199155D-01 MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16156,7 +16163,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 127 1.197970 18 H s 33 -1.002222 4 C s 125 0.964916 17 H s 123 0.911344 16 H s - 24 -0.833810 3 C s 15 -0.605594 2 C s + 24 -0.833810 3 C s 15 -0.605593 2 C s 42 0.601418 5 C s 121 0.548674 15 H s 34 -0.498424 4 C px 6 -0.464254 1 C s @@ -16174,11 +16181,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.392767 17 H s 123 -1.372467 16 H s - 24 -1.305386 3 C s 15 0.884503 2 C s - 121 0.859976 15 H s 131 0.858727 20 H s - 26 0.661295 3 C py 16 0.623416 2 C px - 17 0.551763 2 C py 7 0.528949 1 C px + 125 -1.392767 17 H s 123 1.372467 16 H s + 24 1.305386 3 C s 15 -0.884503 2 C s + 121 -0.859976 15 H s 131 -0.858727 20 H s + 26 -0.661295 3 C py 16 -0.623416 2 C px + 17 -0.551763 2 C py 7 -0.528949 1 C px Vector 56 Occ=0.000000D+00 E= 2.954005D-01 MO Center= 5.4D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 @@ -16207,14 +16214,14 @@ aspirin 125 1.343309 17 H s 26 1.159148 3 C py 121 -1.142390 15 H s 43 -1.003459 5 C px 129 -0.968079 19 H s 133 0.970838 21 H s - 7 -0.860130 1 C px 15 0.801021 2 C s + 7 -0.860130 1 C px 15 0.801020 2 C s 62 0.801721 7 C py 16 -0.781499 2 C px Vector 59 Occ=0.000000D+00 E= 3.306013D-01 MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.400749 15 H s 129 -1.309620 19 H s + 121 1.400750 15 H s 129 -1.309620 19 H s 125 -1.140601 17 H s 43 -1.119808 5 C px 133 1.086918 21 H s 26 -1.068553 3 C py 7 1.027534 1 C px 60 0.747014 7 C s @@ -16224,17 +16231,17 @@ aspirin MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.705567 12 C s 44 1.063816 5 C py + 105 1.705567 12 C s 44 1.063815 5 C py 15 -0.900101 2 C s 114 -0.866923 13 O s - 121 0.802027 15 H s 131 -0.581923 20 H s - 8 0.524577 1 C py 35 0.519417 4 C py - 9 -0.505407 1 C pz 24 0.481795 3 C s + 121 0.802028 15 H s 131 -0.581923 20 H s + 8 0.524578 1 C py 35 0.519417 4 C py + 9 -0.505408 1 C pz 24 0.481795 3 C s Vector 61 Occ=0.000000D+00 E= 3.717040D-01 MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.656182 15 H s 8 0.652764 1 C py + 121 0.656181 15 H s 8 0.652764 1 C py 62 0.651136 7 C py 54 -0.632201 6 C pz 114 -0.605263 13 O s 24 0.595735 3 C s 15 -0.574477 2 C s 35 0.530726 4 C py @@ -16244,11 +16251,11 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.188747 12 C s 42 -2.005315 5 C s - 44 1.635090 5 C py 107 1.493849 12 C py - 45 -1.003212 5 C pz 108 -0.711303 12 C pz - 33 -0.706832 4 C s 96 0.655518 11 C s - 17 -0.542666 2 C py 16 0.454747 2 C px + 105 -2.188747 12 C s 42 2.005314 5 C s + 44 -1.635090 5 C py 107 -1.493849 12 C py + 45 1.003212 5 C pz 108 0.711303 12 C pz + 33 0.706832 4 C s 96 -0.655518 11 C s + 17 0.542666 2 C py 16 -0.454747 2 C px Vector 63 Occ=0.000000D+00 E= 4.211552D-01 MO Center= 4.2D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 @@ -16264,7 +16271,7 @@ aspirin MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.125894 11 C s 6 1.585487 1 C s + 96 2.125894 11 C s 6 1.585486 1 C s 60 -1.361315 7 C s 52 1.096414 6 C px 25 0.889259 3 C px 33 -0.853719 4 C s 87 -0.764300 10 O s 89 0.761269 10 O py @@ -16284,45 +16291,45 @@ aspirin MO Center= 2.1D-01, 7.3D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.719926 9 O s 108 -1.688256 12 C pz - 60 -1.674950 7 C s 96 1.197336 11 C s - 33 1.118030 4 C s 105 -1.101550 12 C s - 42 -1.054078 5 C s 107 1.041532 12 C py - 8 0.906458 1 C py 16 -0.825860 2 C px + 78 -1.719926 9 O s 108 1.688255 12 C pz + 60 1.674950 7 C s 96 -1.197336 11 C s + 33 -1.118030 4 C s 105 1.101550 12 C s + 42 1.054078 5 C s 107 -1.041532 12 C py + 8 -0.906458 1 C py 16 0.825861 2 C px Vector 67 Occ=0.000000D+00 E= 4.985126D-01 MO Center= 1.1D+00, -1.6D+00, -3.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.444668 2 C s 24 -2.424359 3 C s + 15 2.444669 2 C s 24 -2.424359 3 C s 35 -2.051204 4 C py 7 1.532376 1 C px - 17 -1.462414 2 C py 6 1.214505 1 C s - 52 -1.198696 6 C px 97 -1.146374 11 C px - 33 -1.068935 4 C s 26 -0.919957 3 C py + 17 -1.462414 2 C py 6 1.214506 1 C s + 52 -1.198697 6 C px 97 -1.146375 11 C px + 33 -1.068935 4 C s 26 -0.919956 3 C py Vector 68 Occ=0.000000D+00 E= 4.989148D-01 MO Center= 4.8D-02, -1.8D-01, 1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 2.058855 6 C py 8 1.938373 1 C py - 60 -1.579667 7 C s 108 1.443019 12 C pz - 6 1.240943 1 C s 15 1.173175 2 C s + 60 -1.579667 7 C s 108 1.443020 12 C pz + 6 1.240942 1 C s 15 1.173173 2 C s 97 -1.178156 11 C px 51 -1.171466 6 C s - 78 -1.134689 9 O s 24 1.113824 3 C s + 78 -1.134690 9 O s 24 1.113825 3 C s Vector 69 Occ=0.000000D+00 E= 5.390541D-01 MO Center= 2.8D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.585871 7 C s 51 2.250433 6 C s + 60 2.585872 7 C s 51 2.250433 6 C s 17 -1.560209 2 C py 108 1.448854 12 C pz - 98 1.378953 11 C py 6 -1.309438 1 C s + 98 1.378953 11 C py 6 -1.309439 1 C s 116 1.139465 13 O py 8 -1.116495 1 C py 53 -1.058401 6 C py 107 1.054579 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -16335,13 +16342,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01716815 y = -0.01549021 z = 0.08517178 + x = -0.01716818 y = -0.01549021 z = 0.08517178 moments of inertia (a.u.) ------------------ - 2436.992803287048 64.419053916151 45.607699476728 - 64.419053916151 1558.281155257544 -53.609504522116 - 45.607699476728 -53.609504522116 3622.057676609894 + 2436.992797284033 64.419066523848 45.607717406863 + 64.419066523848 1558.281155848170 -53.609498150701 + 45.607717406863 -53.609498150701 3622.057650475530 Mulliken analysis of the total density -------------------------------------- @@ -16377,16 +16384,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.764564 0.000000 2.159593 - 1 0 1 0 0.246426 0.000000 1.180227 + 1 1 0 0 0.764564 0.000000 2.159591 + 1 0 1 0 0.246426 0.000000 1.180226 1 0 0 1 -0.880254 0.000000 6.220354 - 2 2 0 0 -53.300546 0.000000 737.721128 - 2 1 1 0 -7.415326 0.000000 -46.512060 - 2 1 0 1 -0.290940 0.000000 -27.230637 - 2 0 2 0 -44.833883 0.000000 1260.188949 - 2 0 1 1 -3.624582 0.000000 14.830554 - 2 0 0 2 -62.304495 0.000000 98.487449 + 2 2 0 0 -53.300546 0.000000 737.721123 + 2 1 1 0 -7.415325 0.000000 -46.512065 + 2 1 0 1 -0.290939 0.000000 -27.230646 + 2 0 2 0 -44.833883 0.000000 1260.188941 + 2 0 1 1 -3.624582 0.000000 14.830551 + 2 0 0 2 -62.304495 0.000000 98.487455 Parallel integral file used 513 records with 0 large values @@ -16407,27 +16414,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.33032105 -2.30320225 0.18068327 - 2 C 6.0000 1.96755382 -0.86252738 -0.34318135 - 3 C 6.0000 0.88889728 -2.95155479 0.14700948 - 4 C 6.0000 2.04203128 -2.22635926 -0.11878626 - 5 C 6.0000 0.43173254 3.44692370 -0.30289225 - 6 C 6.0000 -0.42793756 -0.92907434 -0.04582662 - 7 C 6.0000 0.74393202 -0.22050986 -0.30288446 - 8 O 8.0000 -2.78742775 -1.01896418 0.21987119 - 9 O 8.0000 0.51162308 1.86947605 1.52077458 - 10 O 8.0000 -1.88542674 0.97009410 -0.20611352 - 11 C 6.0000 -1.78833247 -0.35937336 0.00675830 - 12 C 6.0000 0.54946633 2.11141364 0.34080585 - 13 O 8.0000 0.74920520 1.13661732 -0.60073539 - 14 H 1.0000 -2.78535722 1.28182355 -0.14003979 - 15 H 1.0000 -1.23164628 -2.84499258 0.38148958 - 16 H 1.0000 2.84276148 -0.28309317 -0.55346207 - 17 H 1.0000 0.93992352 -4.00707886 0.32449423 - 18 H 1.0000 2.99459039 -2.71785625 -0.14997501 - 19 H 1.0000 -0.39870694 3.43550046 -0.99482131 - 20 H 1.0000 0.28012876 4.20212609 0.45113530 - 21 H 1.0000 1.32891839 3.66484028 -0.86721952 + 1 C 6.0000 -0.33032110 -2.30320237 0.18068298 + 2 C 6.0000 1.96755383 -0.86252742 -0.34318104 + 3 C 6.0000 0.88889725 -2.95155490 0.14700934 + 4 C 6.0000 2.04203129 -2.22635930 -0.11878606 + 5 C 6.0000 0.43173239 3.44692371 -0.30289242 + 6 C 6.0000 -0.42793759 -0.92907444 -0.04582678 + 7 C 6.0000 0.74393201 -0.22050988 -0.30288438 + 8 O 8.0000 -2.78742782 -1.01896406 0.21987104 + 9 O 8.0000 0.51162383 1.86947626 1.52077454 + 10 O 8.0000 -1.88542670 0.97009415 -0.20611316 + 11 C 6.0000 -1.78833248 -0.35937336 0.00675824 + 12 C 6.0000 0.54946660 2.11141370 0.34080576 + 13 O 8.0000 0.74920516 1.13661727 -0.60073538 + 14 H 1.0000 -2.78535713 1.28182369 -0.14003915 + 15 H 1.0000 -1.23164637 -2.84499268 0.38148905 + 16 H 1.0000 2.84276152 -0.28309316 -0.55346151 + 17 H 1.0000 0.93992348 -4.00707899 0.32449391 + 18 H 1.0000 2.99459043 -2.71785624 -0.14997461 + 19 H 1.0000 -0.39870722 3.43550031 -0.99482133 + 20 H 1.0000 0.28012864 4.20212611 0.45113512 + 21 H 1.0000 1.32891807 3.66484048 -0.86721991 Atomic Mass ----------- @@ -16437,13 +16444,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.5450026569 + Effective nuclear repulsion energy (a.u.) 786.5449961342 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.1477408538 1.1781917678 6.2211519225 + 2.1477499101 1.1781930273 6.2211510726 NWChem SCF Module ----------------- @@ -16460,8 +16467,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -16476,7 +16483,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1021.2s + Forming initial guess at 443.9s Loading old vectors from job with title : @@ -16484,7 +16491,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1021.2s + Starting SCF solution at 443.9s @@ -16497,10 +16504,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -16508,18 +16515,18 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756923940 2.34D-03 3.72D-04 462.8 - 2 -644.6756945083 3.58D-04 6.87D-05 465.2 - 3 -644.6756945139 3.30D-06 7.36D-07 466.5 + 1 -644.6756923951 2.34D-03 3.72D-04 418.8 + 2 -644.6756945072 3.58D-04 6.87D-05 421.5 + 3 -644.6756945128 3.30D-06 7.35D-07 422.8 Final RHF results ------------------ - Total SCF energy = -644.675694513939 - One-electron energy = -2441.878617769602 - Two-electron energy = 1010.657920598739 - Nuclear repulsion energy = 786.545002656924 + Total SCF energy = -644.675694512818 + One-electron energy = -2441.878604465425 + Two-electron energy = 1010.657913818453 + Nuclear repulsion energy = 786.544996134154 Time for solution = 13.1s @@ -16604,16 +16611,16 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 114 0.339814 13 O s 110 0.282219 13 O s 78 0.215204 9 O s 74 0.208674 9 O s - 101 0.201220 12 C s 87 -0.193992 10 O s + 101 0.201220 12 C s 87 -0.193991 10 O s 83 -0.170087 10 O s Vector 16 Occ=2.000000D+00 E=-1.391455D+00 MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371463 9 O s 114 0.372044 13 O s - 74 -0.352866 9 O s 110 0.271795 13 O s - 104 -0.212410 12 C pz 73 0.161531 9 O s + 78 0.371463 9 O s 114 -0.372044 13 O s + 74 0.352866 9 O s 110 -0.271794 13 O s + 104 0.212410 12 C pz 73 -0.161531 9 O s Vector 17 Occ=2.000000D+00 E=-1.382716D+00 MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 @@ -16635,9 +16642,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236795 4 C s 47 0.237328 6 C s - 33 -0.159518 4 C s 20 -0.156981 3 C s - 51 0.156229 6 C s + 29 0.236795 4 C s 47 -0.237328 6 C s + 33 0.159518 4 C s 20 0.156981 3 C s + 51 -0.156229 6 C s Vector 20 Occ=2.000000D+00 E=-1.064520D+00 MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 @@ -16662,7 +16669,7 @@ aspirin 85 -0.162298 10 O py 33 0.159174 4 C s 84 0.153808 10 O px - Vector 23 Occ=2.000000D+00 E=-8.774800D-01 + Vector 23 Occ=2.000000D+00 E=-8.774801D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16680,16 +16687,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188210 13 O py 58 -0.181245 7 C py - 85 -0.180795 10 O py 94 0.164820 11 C py - 101 0.153934 12 C s + 112 -0.188210 13 O py 58 0.181245 7 C py + 85 0.180795 10 O py 94 -0.164820 11 C py + 101 -0.153934 12 C s Vector 26 Occ=2.000000D+00 E=-7.345129D-01 MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206399 11 C py 85 -0.197916 10 O py - 13 -0.170406 2 C py 22 0.166854 3 C py + 94 -0.206399 11 C py 85 0.197916 10 O py + 13 0.170406 2 C py 22 -0.166854 3 C py Vector 27 Occ=2.000000D+00 E=-7.187459D-01 MO Center= -8.0D-01, -3.2D-01, -2.3D-03, r^2= 6.3D+00 @@ -16721,10 +16728,10 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.203457 10 O px 57 0.179930 7 C px - 111 0.158087 13 O px 67 -0.154138 8 O py + 111 0.158087 13 O px 67 -0.154139 8 O py 69 0.153514 8 O s 22 0.152338 3 C py - Vector 31 Occ=2.000000D+00 E=-6.680566D-01 + Vector 31 Occ=2.000000D+00 E=-6.680567D-01 MO Center= 2.9D-01, -5.4D-01, 7.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16737,8 +16744,8 @@ aspirin MO Center= -1.6D+00, 2.5D-01, -1.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.399993 10 O pz 90 0.279002 10 O pz - 95 0.274151 11 C pz 68 0.228296 8 O pz + 86 0.399994 10 O pz 90 0.279002 10 O pz + 95 0.274152 11 C pz 68 0.228296 8 O pz Vector 33 Occ=2.000000D+00 E=-6.361114D-01 MO Center= 2.6D-01, 4.9D-02, -3.6D-02, r^2= 7.8D+00 @@ -16783,10 +16790,10 @@ aspirin MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300808 13 O px 39 -0.281607 5 C px - 115 0.216144 13 O px 21 -0.199280 3 C px - 30 0.184540 4 C px 43 -0.172048 5 C px - 3 0.166738 1 C px 128 0.160195 19 H s + 111 -0.300808 13 O px 39 0.281607 5 C px + 115 -0.216144 13 O px 21 0.199280 3 C px + 30 -0.184540 4 C px 43 0.172048 5 C px + 3 -0.166738 1 C px 128 -0.160195 19 H s Vector 39 Occ=2.000000D+00 E=-5.385263D-01 MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 @@ -16819,14 +16826,14 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 68 0.393858 8 O pz 86 -0.319001 10 O pz 72 0.301988 8 O pz 90 -0.279409 10 O pz - 111 -0.168640 13 O px 95 0.156477 11 C pz + 111 -0.168639 13 O px 95 0.156477 11 C pz Vector 43 Occ=2.000000D+00 E=-4.715275D-01 MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 0.310203 13 O px 75 -0.308233 9 O px - 67 0.301377 8 O py 115 0.263957 13 O px + 67 0.301377 8 O py 115 0.263958 13 O px 79 -0.238259 9 O px 71 0.217065 8 O py 86 -0.186656 10 O pz 51 0.175288 6 C s 90 -0.158174 10 O pz @@ -16869,7 +16876,7 @@ aspirin 18 -0.208066 2 C pz 9 0.193173 1 C pz 113 0.151445 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.426995D-02 + Vector 48 Occ=0.000000D+00 E= 7.426996D-02 MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -16887,7 +16894,7 @@ aspirin 27 -0.478396 3 C pz 63 -0.458237 7 C pz 59 -0.303967 7 C pz 5 0.271578 1 C pz 14 0.263612 2 C pz 23 -0.254452 3 C pz - 105 0.151240 12 C s + 105 0.151239 12 C s Vector 50 Occ=0.000000D+00 E= 1.698012D-01 MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.0D+00 @@ -16906,7 +16913,7 @@ aspirin 119 1.385439 14 H s 87 -0.856130 10 O s 42 -0.664971 5 C s 129 0.543668 19 H s 96 0.494222 11 C s 52 0.471075 6 C px - 88 0.454149 10 O px 60 -0.435354 7 C s + 88 0.454149 10 O px 60 -0.435353 7 C s 133 0.364992 21 H s 33 -0.334644 4 C s Vector 52 Occ=0.000000D+00 E= 2.199101D-01 @@ -16933,30 +16940,30 @@ aspirin MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360508 5 C s 133 -1.370579 21 H s + 42 2.360508 5 C s 133 -1.370580 21 H s 131 -0.991831 20 H s 129 -0.905219 19 H s 119 0.579895 14 H s 105 -0.516308 12 C s - 123 -0.465298 16 H s 44 0.369934 5 C py - 16 0.341377 2 C px 114 0.325780 13 O s + 123 -0.465297 16 H s 44 0.369934 5 C py + 16 0.341376 2 C px 114 0.325779 13 O s Vector 55 Occ=0.000000D+00 E= 2.853240D-01 MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.392655 17 H s 123 -1.372283 16 H s - 24 -1.305252 3 C s 15 0.884275 2 C s - 121 0.859807 15 H s 131 0.859115 20 H s - 26 0.661209 3 C py 16 0.623308 2 C px - 17 0.551708 2 C py 7 0.528802 1 C px + 125 -1.392656 17 H s 123 1.372284 16 H s + 24 1.305252 3 C s 15 -0.884277 2 C s + 121 -0.859807 15 H s 131 -0.859113 20 H s + 26 -0.661210 3 C py 16 -0.623307 2 C px + 17 -0.551708 2 C py 7 -0.528802 1 C px Vector 56 Occ=0.000000D+00 E= 2.953984D-01 MO Center= 5.4D-01, 1.6D+00, -5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.411774 20 H s 45 -1.030388 5 C pz - 127 0.851391 18 H s 129 -0.851797 19 H s - 33 -0.801938 4 C s 121 -0.788104 15 H s - 6 0.710353 1 C s 133 -0.676172 21 H s + 131 1.411774 20 H s 45 -1.030389 5 C pz + 127 0.851389 18 H s 129 -0.851798 19 H s + 33 -0.801939 4 C s 121 -0.788105 15 H s + 6 0.710352 1 C s 133 -0.676172 21 H s 123 0.583096 16 H s 24 0.529536 3 C s Vector 57 Occ=0.000000D+00 E= 3.139376D-01 @@ -16964,26 +16971,26 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.935048 18 H s 123 -1.619350 16 H s - 6 1.433597 1 C s 34 -1.367463 4 C px - 16 1.241019 2 C px 33 -0.871809 4 C s - 60 0.736186 7 C s 35 0.601182 4 C py - 51 -0.590721 6 C s 131 -0.573069 20 H s + 6 1.433598 1 C s 34 -1.367463 4 C px + 16 1.241020 2 C px 33 -0.871808 4 C s + 60 0.736188 7 C s 35 0.601183 4 C py + 51 -0.590722 6 C s 131 -0.573068 20 H s Vector 58 Occ=0.000000D+00 E= 3.202681D-01 MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.342828 17 H s 26 1.158732 3 C py - 121 -1.141559 15 H s 43 -1.003937 5 C px - 129 -0.968739 19 H s 133 0.971355 21 H s - 7 -0.859611 1 C px 15 0.800754 2 C s - 62 0.801584 7 C py 16 -0.781353 2 C px + 121 -1.141560 15 H s 43 -1.003937 5 C px + 129 -0.968738 19 H s 133 0.971355 21 H s + 7 -0.859611 1 C px 15 0.800755 2 C s + 62 0.801584 7 C py 16 -0.781352 2 C px Vector 59 Occ=0.000000D+00 E= 3.306042D-01 MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.401069 15 H s 129 -1.309376 19 H s + 121 1.401069 15 H s 129 -1.309377 19 H s 125 -1.141019 17 H s 43 -1.119418 5 C px 133 1.086551 21 H s 26 -1.068846 3 C py 7 1.027726 1 C px 60 0.747218 7 C s @@ -16993,11 +17000,11 @@ aspirin MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.704765 12 C s 44 1.063271 5 C py + 105 1.704766 12 C s 44 1.063272 5 C py 15 -0.900512 2 C s 114 -0.866549 13 O s 121 0.802776 15 H s 131 -0.581908 20 H s 8 0.524669 1 C py 35 0.519518 4 C py - 9 -0.505804 1 C pz 24 0.481902 3 C s + 9 -0.505804 1 C pz 24 0.481903 3 C s Vector 61 Occ=0.000000D+00 E= 3.717482D-01 MO Center= 3.7D-01, -9.6D-01, -3.0D-02, r^2= 5.9D+00 @@ -17005,93 +17012,93 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 8 0.652788 1 C py 121 0.655680 15 H s 62 0.651499 7 C py 54 -0.632333 6 C pz - 114 -0.605867 13 O s 24 0.595890 3 C s + 114 -0.605866 13 O s 24 0.595889 3 C s 15 -0.574436 2 C s 35 0.530822 4 C py - 96 -0.512981 11 C s 18 -0.461901 2 C pz + 96 -0.512982 11 C s 18 -0.461901 2 C pz Vector 62 Occ=0.000000D+00 E= 4.061650D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.190060 12 C s 42 -2.005297 5 C s - 44 1.635347 5 C py 107 1.493587 12 C py - 45 -1.003274 5 C pz 108 -0.710774 12 C pz - 33 -0.706508 4 C s 96 0.656330 11 C s - 17 -0.542226 2 C py 16 0.454553 2 C px + 105 -2.190060 12 C s 42 2.005298 5 C s + 44 -1.635347 5 C py 107 -1.493588 12 C py + 45 1.003274 5 C pz 108 0.710775 12 C pz + 33 0.706506 4 C s 96 -0.656329 11 C s + 17 0.542225 2 C py 16 -0.454551 2 C px Vector 63 Occ=0.000000D+00 E= 4.211610D-01 MO Center= 4.2D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.840576 7 C s 33 -1.768370 4 C s - 24 1.665784 3 C s 26 1.263301 3 C py - 34 1.142724 4 C px 96 1.102589 11 C s - 51 -1.021952 6 C s 69 -1.001013 8 O s - 15 -0.984540 2 C s 17 -0.942410 2 C py + 60 1.840579 7 C s 33 -1.768369 4 C s + 24 1.665783 3 C s 26 1.263302 3 C py + 34 1.142723 4 C px 96 1.102587 11 C s + 51 -1.021953 6 C s 69 -1.001013 8 O s + 15 -0.984542 2 C s 17 -0.942410 2 C py Vector 64 Occ=0.000000D+00 E= 4.293687D-01 MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.125593 11 C s 6 1.584253 1 C s - 60 -1.363560 7 C s 52 1.096926 6 C px - 25 0.888046 3 C px 33 -0.851474 4 C s + 96 2.125594 11 C s 6 1.584254 1 C s + 60 -1.363558 7 C s 52 1.096926 6 C px + 25 0.888047 3 C px 33 -0.851477 4 C s 87 -0.764426 10 O s 89 0.761215 10 O py - 62 0.744583 7 C py 15 0.717953 2 C s + 62 0.744583 7 C py 15 0.717952 2 C s Vector 65 Occ=0.000000D+00 E= 4.576773D-01 MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.882237 11 C s 33 1.703324 4 C s - 6 -1.472396 1 C s 69 -1.337823 8 O s + 96 1.882239 11 C s 33 1.703323 4 C s + 6 -1.472395 1 C s 69 -1.337823 8 O s 25 -1.292664 3 C px 97 -1.050284 11 C px 34 -1.029638 4 C px 17 0.903293 2 C py - 53 -0.855678 6 C py 78 -0.804604 9 O s + 53 -0.855677 6 C py 78 -0.804604 9 O s Vector 66 Occ=0.000000D+00 E= 4.847530D-01 MO Center= 2.1D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.718953 9 O s 108 -1.686736 12 C pz - 60 -1.674907 7 C s 96 1.196037 11 C s - 33 1.117081 4 C s 105 -1.101024 12 C s - 42 -1.054395 5 C s 107 1.042585 12 C py - 8 0.907770 1 C py 16 -0.826997 2 C px + 78 -1.718952 9 O s 108 1.686735 12 C pz + 60 1.674907 7 C s 96 -1.196037 11 C s + 33 -1.117082 4 C s 105 1.101024 12 C s + 42 1.054394 5 C s 107 -1.042585 12 C py + 8 -0.907770 1 C py 16 0.826997 2 C px Vector 67 Occ=0.000000D+00 E= 4.985190D-01 MO Center= 1.1D+00, -1.6D+00, -3.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -2.431817 2 C s 24 2.436417 3 C s - 35 2.047613 4 C py 7 -1.537339 1 C px - 17 1.465446 2 C py 6 -1.200672 1 C s - 52 1.191975 6 C px 97 1.133250 11 C px - 33 1.067829 4 C s 26 0.923518 3 C py + 15 2.431806 2 C s 24 -2.436428 3 C s + 35 -2.047610 4 C py 7 1.537343 1 C px + 17 -1.465448 2 C py 6 1.200662 1 C s + 52 -1.191970 6 C px 97 -1.133240 11 C px + 33 -1.067827 4 C s 26 -0.923521 3 C py - Vector 68 Occ=0.000000D+00 E= 4.989142D-01 + Vector 68 Occ=0.000000D+00 E= 4.989141D-01 MO Center= 4.5D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.059302 6 C py 8 1.936837 1 C py - 60 -1.570358 7 C s 108 1.439005 12 C pz - 6 1.252168 1 C s 15 1.198840 2 C s - 97 -1.190286 11 C px 51 -1.169898 6 C s - 78 -1.132163 9 O s 24 1.086753 3 C s + 53 2.059305 6 C py 8 1.936838 1 C py + 60 -1.570356 7 C s 108 1.438998 12 C pz + 6 1.252180 1 C s 15 1.198863 2 C s + 97 -1.190296 11 C px 51 -1.169898 6 C s + 78 -1.132158 9 O s 24 1.086733 3 C s Vector 69 Occ=0.000000D+00 E= 5.390264D-01 MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.587288 7 C s 51 2.250920 6 C s - 17 -1.560354 2 C py 108 1.448526 12 C pz - 98 1.379020 11 C py 6 -1.310767 1 C s - 116 1.139448 13 O py 8 -1.118132 1 C py - 53 -1.060425 6 C py 107 1.053871 12 C py + 60 2.587284 7 C s 51 2.250922 6 C s + 17 -1.560355 2 C py 108 1.448527 12 C pz + 98 1.379019 11 C py 6 -1.310766 1 C s + 116 1.139448 13 O py 8 -1.118131 1 C py + 53 -1.060423 6 C py 107 1.053871 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -17104,13 +17111,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01730902 y = -0.01551316 z = 0.08518265 + x = -0.01730891 y = -0.01551315 z = 0.08518264 moments of inertia (a.u.) ------------------ - 2436.894476991619 64.499245356901 45.743821658583 - 64.499245356901 1558.258979154430 -53.562258452425 - 45.743821658583 -53.562258452425 3621.827356011539 + 2436.894558574210 64.499187287888 45.743715609669 + 64.499187287888 1558.258999678013 -53.562294593034 + 45.743715609669 -53.562294593034 3621.827537330138 Mulliken analysis of the total density -------------------------------------- @@ -17144,18 +17151,18 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 94.000000 + 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.765016 0.000000 2.147741 - 1 0 1 0 0.246749 0.000000 1.178192 - 1 0 0 1 -0.880473 0.000000 6.221152 + 1 1 0 0 0.765016 0.000000 2.147750 + 1 0 1 0 0.246749 0.000000 1.178193 + 1 0 0 1 -0.880473 0.000000 6.221151 - 2 2 0 0 -53.298844 0.000000 737.684301 - 2 1 1 0 -7.413333 0.000000 -46.547058 - 2 1 0 1 -0.286531 0.000000 -27.302778 - 2 0 2 0 -44.834421 0.000000 1260.107093 - 2 0 1 1 -3.623895 0.000000 14.806678 - 2 0 0 2 -62.303983 0.000000 98.517616 + 2 2 0 0 -53.298846 0.000000 737.684330 + 2 1 1 0 -7.413334 0.000000 -46.547033 + 2 1 0 1 -0.286534 0.000000 -27.302722 + 2 0 2 0 -44.834421 0.000000 1260.107158 + 2 0 1 1 -3.623896 0.000000 14.806696 + 2 0 0 2 -62.303984 0.000000 98.517594 Parallel integral file used 513 records with 0 large values @@ -17175,39 +17182,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.624216 -4.352421 0.341442 0.000028 -0.000021 -0.000061 - 2 C 3.718138 -1.629940 -0.648519 0.000032 0.000153 -0.000044 - 3 C 1.679772 -5.577630 0.277808 -0.000044 -0.000078 0.000026 + 1 C -0.624216 -4.352421 0.341441 0.000028 -0.000021 -0.000061 + 2 C 3.718138 -1.629940 -0.648518 0.000032 0.000153 -0.000044 + 3 C 1.679772 -5.577630 0.277807 -0.000044 -0.000078 0.000026 4 C 3.858880 -4.207209 -0.224473 0.000054 -0.000062 0.000037 - 5 C 0.815856 6.513741 -0.572383 -0.000065 0.000006 -0.000019 + 5 C 0.815856 6.513741 -0.572384 -0.000065 0.000006 -0.000019 6 C -0.808685 -1.755696 -0.086600 0.000089 0.000239 0.000016 - 7 C 1.405828 -0.416703 -0.572369 -0.000083 -0.000144 0.000019 + 7 C 1.405828 -0.416703 -0.572368 -0.000083 -0.000144 0.000019 8 O -5.267475 -1.925563 0.415496 -0.000155 -0.000188 -0.000017 - 9 O 0.966827 3.532797 2.873847 0.000039 -0.000009 0.000095 - 10 O -3.562940 1.833212 -0.389498 0.000056 0.000161 -0.000004 + 9 O 0.966829 3.532798 2.873847 0.000039 -0.000009 0.000095 + 10 O -3.562940 1.833212 -0.389497 0.000056 0.000161 -0.000004 11 C -3.379458 -0.679117 0.012771 0.000032 0.000052 -0.000001 12 C 1.038341 3.989993 0.644030 0.000063 0.000054 -0.000028 - 13 O 1.415793 2.147895 -1.135225 -0.000114 0.000003 -0.000123 - 14 H -5.263562 2.422295 -0.264637 0.000051 -0.000041 0.000015 - 15 H -2.327474 -5.376256 0.720911 -0.000024 -0.000017 0.000041 - 16 H 5.372040 -0.534969 -1.045892 -0.000015 -0.000015 -0.000001 + 13 O 1.415792 2.147895 -1.135225 -0.000114 0.000003 -0.000123 + 14 H -5.263562 2.422296 -0.264636 0.000051 -0.000041 0.000015 + 15 H -2.327474 -5.376257 0.720910 -0.000024 -0.000017 0.000041 + 16 H 5.372040 -0.534968 -1.045891 -0.000015 -0.000015 -0.000001 17 H 1.776198 -7.572281 0.613205 0.000009 0.000001 0.000010 - 18 H 5.658955 -5.136004 -0.283412 -0.000002 -0.000009 -0.000001 - 19 H -0.753447 6.492155 -1.879940 0.000114 -0.000065 -0.000054 - 20 H 0.529367 7.940867 0.852522 -0.000034 -0.000014 0.000065 - 21 H 2.511292 6.925544 -1.638807 -0.000031 -0.000004 0.000028 + 18 H 5.658955 -5.136004 -0.283411 -0.000002 -0.000009 -0.000001 + 19 H -0.753447 6.492154 -1.879940 0.000114 -0.000065 -0.000054 + 20 H 0.529366 7.940867 0.852522 -0.000034 -0.000014 0.000065 + 21 H 2.511291 6.925544 -1.638808 -0.000031 -0.000004 0.000028 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.15 | + | CPU | 0.07 | 13.23 | ---------------------------------------- - | WALL | 0.09 | 15.14 | + | WALL | 0.07 | 13.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -644.67569451 -1.7D-06 0.00023 0.00004 0.00393 0.01295 1090.7 +@ 11 -644.67569451 -1.7D-06 0.00023 0.00004 0.00393 0.01295 471.8 ok ok @@ -17249,7 +17256,7 @@ rate(mb/s): 0.00e+00 0.00e+00 28 Bend 2 7 6 120.90692 0.00006 29 Bend 2 7 13 116.36007 0.00002 30 Bend 3 1 6 121.31595 0.00001 - 31 Bend 3 1 15 120.67214 -0.00001 + 31 Bend 3 1 15 120.67215 -0.00001 32 Bend 3 4 18 120.27312 0.00001 33 Bend 4 2 7 120.03268 -0.00002 34 Bend 4 2 16 121.41132 0.00001 @@ -17260,9 +17267,9 @@ rate(mb/s): 0.00e+00 0.00e+00 39 Bend 6 7 13 122.64609 -0.00008 40 Bend 6 11 8 123.65723 -0.00001 41 Bend 6 11 10 116.15930 -0.00006 - 42 Bend 7 2 16 118.55564 0.00001 + 42 Bend 7 2 16 118.55563 0.00001 43 Bend 7 6 11 125.84118 -0.00002 - 44 Bend 7 13 12 123.17138 -0.00010 + 44 Bend 7 13 12 123.17139 -0.00010 45 Bend 8 11 10 120.18243 0.00007 46 Bend 9 12 13 122.32285 0.00001 47 Bend 11 10 14 112.23915 -0.00002 @@ -17271,47 +17278,47 @@ rate(mb/s): 0.00e+00 0.00e+00 50 Bend 12 5 21 109.93375 0.00000 51 Bend 19 5 20 110.31129 0.00004 52 Bend 19 5 21 107.77420 -0.00001 - 53 Bend 20 5 21 109.89759 0.00002 + 53 Bend 20 5 21 109.89758 0.00002 54 Torsion 1 3 4 2 0.23473 -0.00000 55 Torsion 1 3 4 18 -179.86391 0.00000 56 Torsion 1 6 7 2 0.51739 -0.00000 - 57 Torsion 1 6 7 13 177.00290 0.00000 + 57 Torsion 1 6 7 13 177.00289 0.00000 58 Torsion 1 6 11 8 -0.64879 -0.00003 - 59 Torsion 1 6 11 10 179.72290 -0.00003 - 60 Torsion 2 4 3 17 -179.81767 0.00000 - 61 Torsion 2 7 6 11 -179.24913 -0.00000 - 62 Torsion 2 7 13 12 -108.39101 0.00001 + 59 Torsion 1 6 11 10 179.72288 -0.00003 + 60 Torsion 2 4 3 17 -179.81768 0.00000 + 61 Torsion 2 7 6 11 -179.24915 -0.00000 + 62 Torsion 2 7 13 12 -108.39099 0.00001 63 Torsion 3 1 6 7 -0.28130 0.00001 - 64 Torsion 3 1 6 11 179.50809 0.00001 + 64 Torsion 3 1 6 11 179.50810 0.00001 65 Torsion 3 4 2 7 -0.00163 0.00001 66 Torsion 3 4 2 16 -179.78052 0.00000 67 Torsion 4 2 7 6 -0.38246 -0.00000 68 Torsion 4 2 7 13 -177.08003 -0.00001 - 69 Torsion 4 3 1 6 -0.08983 -0.00001 - 70 Torsion 4 3 1 15 179.84357 0.00001 - 71 Torsion 5 12 13 7 -172.49373 0.00003 + 69 Torsion 4 3 1 6 -0.08982 -0.00001 + 70 Torsion 4 3 1 15 179.84358 0.00001 + 71 Torsion 5 12 13 7 -172.49372 0.00003 72 Torsion 6 1 3 17 179.96235 -0.00001 - 73 Torsion 6 7 2 16 179.40269 0.00000 - 74 Torsion 6 7 13 12 74.97418 -0.00000 - 75 Torsion 6 11 10 14 -178.70684 0.00001 + 73 Torsion 6 7 2 16 179.40270 0.00000 + 74 Torsion 6 7 13 12 74.97421 -0.00000 + 75 Torsion 6 11 10 14 -178.70682 0.00001 76 Torsion 7 2 4 18 -179.90361 0.00000 77 Torsion 7 6 1 15 179.78359 -0.00001 - 78 Torsion 7 6 11 8 179.12212 -0.00003 - 79 Torsion 7 6 11 10 -0.50619 -0.00003 - 80 Torsion 7 13 12 9 8.98470 0.00000 + 78 Torsion 7 6 11 8 179.12213 -0.00003 + 79 Torsion 7 6 11 10 -0.50620 -0.00003 + 80 Torsion 7 13 12 9 8.98471 0.00000 81 Torsion 8 11 10 14 1.65106 0.00001 - 82 Torsion 9 12 5 19 -122.27955 -0.00003 - 83 Torsion 9 12 5 20 -1.27801 -0.00001 - 84 Torsion 9 12 5 21 119.69497 -0.00000 - 85 Torsion 11 6 1 15 -0.42702 -0.00001 - 86 Torsion 11 6 7 13 -2.76362 0.00001 - 87 Torsion 13 7 2 16 2.70512 -0.00000 - 88 Torsion 13 12 5 19 59.28449 -0.00006 - 89 Torsion 13 12 5 20 -179.71397 -0.00004 - 90 Torsion 13 12 5 21 -58.74100 -0.00003 - 91 Torsion 15 1 3 17 -0.10426 0.00001 + 82 Torsion 9 12 5 19 -122.27956 -0.00003 + 83 Torsion 9 12 5 20 -1.27802 -0.00001 + 84 Torsion 9 12 5 21 119.69495 -0.00000 + 85 Torsion 11 6 1 15 -0.42701 -0.00001 + 86 Torsion 11 6 7 13 -2.76364 0.00001 + 87 Torsion 13 7 2 16 2.70513 -0.00000 + 88 Torsion 13 12 5 19 59.28448 -0.00006 + 89 Torsion 13 12 5 20 -179.71398 -0.00004 + 90 Torsion 13 12 5 21 -58.74101 -0.00003 + 91 Torsion 15 1 3 17 -0.10425 0.00001 92 Torsion 16 2 4 18 0.31750 -0.00000 - 93 Torsion 17 3 4 18 0.08369 0.00000 + 93 Torsion 17 3 4 18 0.08368 0.00000 NWChem SCF Module ----------------- @@ -17328,8 +17335,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -17344,7 +17351,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1090.9s + Forming initial guess at 472.1s Loading old vectors from job with title : @@ -17352,7 +17359,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1090.9s + Starting SCF solution at 472.1s @@ -17365,10 +17372,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -17376,20 +17383,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756866354 7.59D-03 1.07D-03 491.8 - 2 -644.6756955307 3.59D-04 6.81D-05 494.2 - 3 -644.6756955366 5.22D-06 1.76D-06 495.8 + 1 -644.6756866328 7.59D-03 1.07D-03 445.5 + 2 -644.6756955307 3.59D-04 6.81D-05 447.8 + 3 -644.6756955366 5.22D-06 1.76D-06 449.4 Final RHF results ------------------ - Total SCF energy = -644.675695536636 - One-electron energy = -2441.839773745325 - Two-electron energy = 1010.638696751831 - Nuclear repulsion energy = 786.525381456858 + Total SCF energy = -644.675695536644 + One-electron energy = -2441.839779535114 + Two-electron energy = 1010.638699616636 + Nuclear repulsion energy = 786.525384381835 - Time for solution = 13.4s + Time for solution = 12.9s Final eigenvalues @@ -17479,9 +17486,9 @@ aspirin MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371357 9 O s 114 0.372225 13 O s - 74 -0.352788 9 O s 110 0.271948 13 O s - 104 -0.212401 12 C pz 73 0.161495 9 O s + 78 0.371357 9 O s 114 -0.372225 13 O s + 74 0.352788 9 O s 110 -0.271948 13 O s + 104 0.212401 12 C pz 73 -0.161495 9 O s Vector 17 Occ=2.000000D+00 E=-1.382697D+00 MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 @@ -17503,9 +17510,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236838 4 C s 47 0.237451 6 C s - 33 -0.159515 4 C s 20 -0.156793 3 C s - 51 0.156272 6 C s + 29 0.236838 4 C s 47 -0.237451 6 C s + 33 0.159515 4 C s 20 0.156793 3 C s + 51 -0.156272 6 C s Vector 20 Occ=2.000000D+00 E=-1.064537D+00 MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 @@ -17548,16 +17555,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188122 13 O py 58 -0.181224 7 C py - 85 -0.180897 10 O py 94 0.164876 11 C py - 101 0.153865 12 C s + 112 -0.188122 13 O py 58 0.181224 7 C py + 85 0.180897 10 O py 94 -0.164876 11 C py + 101 -0.153865 12 C s Vector 26 Occ=2.000000D+00 E=-7.345033D-01 MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206294 11 C py 85 -0.197827 10 O py - 13 -0.170411 2 C py 22 0.166821 3 C py + 94 -0.206294 11 C py 85 0.197827 10 O py + 13 0.170411 2 C py 22 -0.166821 3 C py Vector 27 Occ=2.000000D+00 E=-7.187043D-01 MO Center= -7.9D-01, -3.2D-01, -1.9D-03, r^2= 6.3D+00 @@ -17651,10 +17658,10 @@ aspirin MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300810 13 O px 39 -0.281431 5 C px - 115 0.216156 13 O px 21 -0.199232 3 C px - 30 0.184599 4 C px 43 -0.171966 5 C px - 3 0.166607 1 C px 128 0.160235 19 H s + 111 -0.300810 13 O px 39 0.281431 5 C px + 115 -0.216156 13 O px 21 0.199232 3 C px + 30 -0.184599 4 C px 43 0.171966 5 C px + 3 -0.166607 1 C px 128 -0.160235 19 H s Vector 39 Occ=2.000000D+00 E=-5.385682D-01 MO Center= 6.6D-01, -1.2D+00, -2.3D-02, r^2= 6.6D+00 @@ -17752,7 +17759,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.501750 1 C pz 18 0.487727 2 C pz - 27 -0.478188 3 C pz 63 -0.458047 7 C pz + 27 -0.478189 3 C pz 63 -0.458047 7 C pz 59 -0.303876 7 C pz 5 0.271521 1 C pz 14 0.263579 2 C pz 23 -0.254344 3 C pz 105 0.151323 12 C s @@ -17811,11 +17818,11 @@ aspirin MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.392257 17 H s 123 -1.371263 16 H s - 24 -1.304798 3 C s 15 0.882926 2 C s - 121 0.859483 15 H s 131 0.861033 20 H s - 26 0.660930 3 C py 16 0.622945 2 C px - 17 0.551444 2 C py 7 0.528499 1 C px + 125 -1.392257 17 H s 123 1.371263 16 H s + 24 1.304798 3 C s 15 -0.882926 2 C s + 121 -0.859484 15 H s 131 -0.861033 20 H s + 26 -0.660930 3 C py 16 -0.622945 2 C px + 17 -0.551444 2 C py 7 -0.528499 1 C px Vector 56 Occ=0.000000D+00 E= 2.953785D-01 MO Center= 5.4D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 @@ -17823,7 +17830,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 131 1.411521 20 H s 45 -1.029493 5 C pz 127 0.851782 18 H s 129 -0.850036 19 H s - 33 -0.802747 4 C s 121 -0.789114 15 H s + 33 -0.802747 4 C s 121 -0.789113 15 H s 6 0.710527 1 C s 133 -0.675439 21 H s 123 0.584753 16 H s 24 0.530912 3 C s @@ -17842,7 +17849,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.341593 17 H s 26 1.157422 3 C py - 121 -1.139570 15 H s 43 -1.005444 5 C px + 121 -1.139571 15 H s 43 -1.005444 5 C px 129 -0.970812 19 H s 133 0.973880 21 H s 7 -0.857924 1 C px 15 0.801187 2 C s 62 0.800668 7 C py 16 -0.779563 2 C px @@ -17881,11 +17888,11 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.192778 12 C s 42 -2.004677 5 C s - 44 1.635617 5 C py 107 1.492923 12 C py - 45 -1.003886 5 C pz 108 -0.709627 12 C pz - 33 -0.705056 4 C s 96 0.658097 11 C s - 17 -0.540394 2 C py 16 0.453668 2 C px + 105 -2.192778 12 C s 42 2.004677 5 C s + 44 -1.635617 5 C py 107 -1.492923 12 C py + 45 1.003886 5 C pz 108 0.709627 12 C pz + 33 0.705056 4 C s 96 -0.658097 11 C s + 17 0.540394 2 C py 16 -0.453668 2 C px Vector 63 Occ=0.000000D+00 E= 4.211813D-01 MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 @@ -17921,31 +17928,31 @@ aspirin MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.715224 9 O s 60 -1.679105 7 C s - 108 -1.683032 12 C pz 96 1.199546 11 C s - 33 1.116145 4 C s 105 -1.098235 12 C s - 42 -1.052949 5 C s 107 1.041439 12 C py - 8 0.912560 1 C py 16 -0.831921 2 C px + 78 -1.715224 9 O s 60 1.679105 7 C s + 108 1.683033 12 C pz 96 -1.199546 11 C s + 33 -1.116145 4 C s 105 1.098236 12 C s + 42 1.052949 5 C s 107 -1.041439 12 C py + 8 -0.912560 1 C py 16 0.831921 2 C px Vector 67 Occ=0.000000D+00 E= 4.985298D-01 MO Center= 1.1D+00, -1.6D+00, -2.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.463753 3 C s 15 -2.402852 2 C s - 35 2.039803 4 C py 7 -1.548780 1 C px - 17 1.472510 2 C py 52 1.176917 6 C px - 6 -1.169553 1 C s 97 1.101752 11 C px - 33 1.066239 4 C s 26 0.931161 3 C py + 24 -2.463748 3 C s 15 2.402858 2 C s + 35 -2.039804 4 C py 7 1.548778 1 C px + 17 -1.472509 2 C py 52 -1.176920 6 C px + 6 1.169559 1 C s 97 -1.101758 11 C px + 33 -1.066240 4 C s 26 -0.931159 3 C py Vector 68 Occ=0.000000D+00 E= 4.989024D-01 MO Center= 4.1D-02, -2.1D-01, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 2.058287 6 C py 8 1.932526 1 C py - 60 -1.548568 7 C s 108 1.429664 12 C pz - 6 1.276402 1 C s 15 1.256078 2 C s - 97 -1.213864 11 C px 51 -1.167523 6 C s - 78 -1.126774 9 O s 16 -1.024943 2 C px + 60 -1.548571 7 C s 108 1.429667 12 C pz + 6 1.276396 1 C s 15 1.256067 2 C s + 97 -1.213859 11 C px 51 -1.167524 6 C s + 78 -1.126776 9 O s 16 -1.024941 2 C px Vector 69 Occ=0.000000D+00 E= 5.390184D-01 MO Center= 2.9D-01, 2.4D-01, -4.8D-03, r^2= 7.2D+00 @@ -17959,7 +17966,7 @@ aspirin ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -17972,13 +17979,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01811339 y = -0.01566504 z = 0.08555109 + x = -0.01811338 y = -0.01566505 z = 0.08555106 moments of inertia (a.u.) ------------------ - 2437.223870581541 64.352824084665 46.150726103795 - 64.352824084665 1558.467449636805 -53.595310649076 - 46.150726103795 -53.595310649076 3622.045186176810 + 2437.223827887572 64.352823390792 46.150711302696 + 64.352823390792 1558.467444039488 -53.595292335433 + 46.150711302696 -53.595292335433 3622.045146831337 Mulliken analysis of the total density -------------------------------------- @@ -18014,23 +18021,23 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 94.000000 - 1 1 0 0 0.767042 0.000000 2.080228 - 1 0 1 0 0.246956 0.000000 1.165288 - 1 0 0 1 -0.882189 0.000000 6.251614 + 1 1 0 0 0.767042 0.000000 2.080230 + 1 0 1 0 0.246956 0.000000 1.165287 + 1 0 0 1 -0.882188 0.000000 6.251612 - 2 2 0 0 -53.290667 0.000000 737.728492 + 2 2 0 0 -53.290667 0.000000 737.728491 2 1 1 0 -7.402882 0.000000 -46.431568 - 2 1 0 1 -0.270189 0.000000 -27.521405 - 2 0 2 0 -44.836332 0.000000 1260.202606 - 2 0 1 1 -3.623910 0.000000 14.818456 - 2 0 0 2 -62.303664 0.000000 98.609203 + 2 1 0 1 -0.270189 0.000000 -27.521397 + 2 0 2 0 -44.836332 0.000000 1260.202587 + 2 0 1 1 -3.623910 0.000000 14.818447 + 2 0 0 2 -62.303664 0.000000 98.609200 Parallel integral file used 513 records with 0 large values Line search: step= 1.00 grad=-1.2D-06 hess= 1.8D-07 energy= -644.675696 mode=downhill - new step= 3.28 predicted energy= -644.675696 + new step= 3.30 predicted energy= -644.675697 -------- Step 12 @@ -18044,27 +18051,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32964395 -2.30357875 0.18442409 - 2 C 6.0000 1.96611133 -0.86189817 -0.34622776 - 3 C 6.0000 0.88998503 -2.95078554 0.14800060 - 4 C 6.0000 2.04180975 -2.22534286 -0.12192866 - 5 C 6.0000 0.43672589 3.44849378 -0.30124601 - 6 C 6.0000 -0.42862936 -0.92984681 -0.04299276 - 7 C 6.0000 0.74250108 -0.22023422 -0.30246391 - 8 O 8.0000 -2.78770209 -1.02105157 0.22352008 - 9 O 8.0000 0.50113469 1.87033999 1.52247121 - 10 O 8.0000 -1.88899500 0.96608046 -0.21145884 - 11 C 6.0000 -1.78952363 -0.36167373 0.00790736 - 12 C 6.0000 0.54600028 2.11234151 0.34295539 - 13 O 8.0000 0.74797127 1.13742715 -0.59802865 - 14 H 1.0000 -2.79005606 1.27642018 -0.14959342 - 15 H 1.0000 -1.22992049 -2.84604413 0.38745032 - 16 H 1.0000 2.84054591 -0.28213423 -0.55934839 - 17 H 1.0000 0.94217773 -4.00605488 0.32673842 - 18 H 1.0000 2.99445372 -2.71649540 -0.15637103 - 19 H 1.0000 -0.39315182 3.44173784 -0.99433559 - 20 H 1.0000 0.28752157 4.20514963 0.45155748 - 21 H 1.0000 1.33629225 3.66137865 -0.86394569 + 1 C 6.0000 -0.32963965 -2.30358077 0.18444797 + 2 C 6.0000 1.96610227 -0.86189411 -0.34624734 + 3 C 6.0000 0.88999184 -2.95078046 0.14800715 + 4 C 6.0000 2.04180830 -2.22533637 -0.12194852 + 5 C 6.0000 0.43675723 3.44850339 -0.30123532 + 6 C 6.0000 -0.42863362 -0.92985133 -0.04297489 + 7 C 6.0000 0.74249216 -0.22023239 -0.30246156 + 8 O 8.0000 -2.78770369 -1.02106473 0.22354302 + 9 O 8.0000 0.50106825 1.87034476 1.52248146 + 10 O 8.0000 -1.88901721 0.96605533 -0.21149284 + 11 C 6.0000 -1.78953102 -0.36168798 0.00791457 + 12 C 6.0000 0.54597828 2.11234705 0.34296871 + 13 O 8.0000 0.74796363 1.13743227 -0.59801212 + 14 H 1.0000 -2.79008535 1.27638616 -0.14965411 + 15 H 1.0000 -1.22990954 -2.84605038 0.38748848 + 16 H 1.0000 2.84053194 -0.28212822 -0.55938615 + 17 H 1.0000 0.94219185 -4.00604813 0.32675316 + 18 H 1.0000 2.99445271 -2.71648688 -0.15641144 + 19 H 1.0000 -0.39311670 3.44177690 -0.99433233 + 20 H 1.0000 0.28756785 4.20516804 0.45156079 + 21 H 1.0000 1.33633856 3.66135672 -0.86392446 Atomic Mass ----------- @@ -18074,13 +18081,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.4804637055 + Effective nuclear repulsion energy (a.u.) 786.4800863296 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.9259185213 1.1360600778 6.3206657219 + 1.9245233418 1.1357961328 6.3212746868 NWChem SCF Module ----------------- @@ -18097,8 +18104,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -18113,7 +18120,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1132.8s + Forming initial guess at 541.7s Loading old vectors from job with title : @@ -18121,7 +18128,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1132.8s + Starting SCF solution at 543.9s @@ -18134,10 +18141,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.000D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -18145,20 +18152,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756545167 1.73D-02 2.44D-03 505.9 - 2 -644.6756948223 4.03D-04 6.69D-05 508.0 - 3 -644.6756948349 7.63D-06 1.72D-06 510.2 + 1 -644.6756537802 1.75D-02 2.46D-03 459.0 + 2 -644.6756947866 4.04D-04 6.68D-05 461.0 + 3 -644.6756947994 7.69D-06 1.74D-06 463.1 Final RHF results ------------------ - Total SCF energy = -644.675694834915 - One-electron energy = -2441.750836558717 - Two-electron energy = 1010.594678018325 - Nuclear repulsion energy = 786.480463705477 + Total SCF energy = -644.675694799378 + One-electron energy = -2441.750090150535 + Two-electron energy = 1010.594309021535 + Nuclear repulsion energy = 786.480086329622 - Time for solution = 14.0s + Time for solution = 13.3s Final eigenvalues @@ -18226,508 +18233,508 @@ aspirin ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 14 Occ=2.000000D+00 E=-1.498287D+00 + Vector 14 Occ=2.000000D+00 E=-1.498288D+00 MO Center= -1.4D+00, 4.9D-01, -2.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.328166 10 O s 83 0.290344 10 O s - 114 0.221604 13 O s 92 0.209738 11 C s - 65 0.204584 8 O s 69 0.199153 8 O s - 110 0.172282 13 O s + 87 0.328172 10 O s 83 0.290350 10 O s + 114 0.221586 13 O s 92 0.209746 11 C s + 65 0.204592 8 O s 69 0.199161 8 O s + 110 0.172268 13 O s - Vector 15 Occ=2.000000D+00 E=-1.487489D+00 + Vector 15 Occ=2.000000D+00 E=-1.487490D+00 MO Center= -1.2D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.341190 13 O s 110 0.283357 13 O s - 78 0.216574 9 O s 74 0.209974 9 O s - 101 0.202294 12 C s 87 -0.191084 10 O s - 83 -0.167546 10 O s + 114 0.341198 13 O s 110 0.283364 13 O s + 78 0.216582 9 O s 74 0.209981 9 O s + 101 0.202301 12 C s 87 -0.191067 10 O s + 83 -0.167531 10 O s - Vector 16 Occ=2.000000D+00 E=-1.391555D+00 + Vector 16 Occ=2.000000D+00 E=-1.391556D+00 MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371113 9 O s 114 0.372636 13 O s - 74 -0.352611 9 O s 110 0.272298 13 O s - 104 -0.212378 12 C pz 73 0.161412 9 O s + 78 0.371111 9 O s 114 -0.372640 13 O s + 74 0.352610 9 O s 110 -0.272302 13 O s + 104 0.212378 12 C pz 73 -0.161411 9 O s - Vector 17 Occ=2.000000D+00 E=-1.382655D+00 + Vector 17 Occ=2.000000D+00 E=-1.382654D+00 MO Center= -2.3D+00, -1.6D-01, 3.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.394934 8 O s 87 -0.381106 10 O s - 65 0.344017 8 O s 83 -0.301251 10 O s - 94 -0.181064 11 C py 64 -0.159675 8 O s + 69 0.394933 8 O s 87 -0.381110 10 O s + 65 0.344015 8 O s 83 -0.301254 10 O s + 94 -0.181066 11 C py 64 -0.159674 8 O s - Vector 18 Occ=2.000000D+00 E=-1.191617D+00 + Vector 18 Occ=2.000000D+00 E=-1.191618D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.202034 6 C s 2 0.183059 1 C s - 56 0.176120 7 C s 11 0.170810 2 C s - 29 0.170522 4 C s 20 0.169319 3 C s + 47 0.202033 6 C s 2 0.183059 1 C s + 56 0.176119 7 C s 11 0.170811 2 C s + 29 0.170522 4 C s 20 0.169320 3 C s Vector 19 Occ=2.000000D+00 E=-1.073283D+00 MO Center= 5.8D-01, -1.0D+00, -9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236933 4 C s 47 0.237730 6 C s - 33 -0.159511 4 C s 20 -0.156363 3 C s - 51 0.156372 6 C s + 29 0.236934 4 C s 47 -0.237732 6 C s + 33 0.159511 4 C s 20 0.156359 3 C s + 51 -0.156373 6 C s Vector 20 Occ=2.000000D+00 E=-1.064575D+00 MO Center= 5.9D-01, 9.3D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200333 1 C s 11 -0.187288 2 C s - 38 0.182061 5 C s 42 0.174952 5 C s - 56 -0.163552 7 C s + 2 0.200333 1 C s 11 -0.187286 2 C s + 38 0.182061 5 C s 42 0.174953 5 C s + 56 -0.163555 7 C s Vector 21 Occ=2.000000D+00 E=-1.022158D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.269349 5 C s 42 0.267897 5 C s - 20 -0.171885 3 C s + 38 0.269350 5 C s 42 0.267898 5 C s + 20 -0.171884 3 C s Vector 22 Occ=2.000000D+00 E=-9.257575D-01 MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.218835 11 C s 29 0.188702 4 C s - 85 -0.161570 10 O py 33 0.159129 4 C s - 84 0.153870 10 O px + 92 0.218834 11 C s 29 0.188702 4 C s + 85 -0.161566 10 O py 33 0.159129 4 C s + 84 0.153871 10 O px Vector 23 Occ=2.000000D+00 E=-8.774865D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.243858 13 O py 20 -0.171167 3 C s - 116 0.153493 13 O py 49 -0.150084 6 C py + 112 0.243858 13 O py 20 -0.171168 3 C s + 116 0.153494 13 O py 49 -0.150084 6 C py - Vector 24 Occ=2.000000D+00 E=-8.371563D-01 + Vector 24 Occ=2.000000D+00 E=-8.371560D-01 MO Center= -5.8D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215288 7 C px 85 -0.205861 10 O py - 48 -0.160495 6 C px 92 0.156153 11 C s + 57 0.215287 7 C px 85 -0.205857 10 O py + 48 -0.160497 6 C px 92 0.156153 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044643D-01 + Vector 25 Occ=2.000000D+00 E=-8.044644D-01 MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187923 13 O py 58 -0.181174 7 C py - 85 -0.181126 10 O py 94 0.165003 11 C py - 101 0.153709 12 C s + 112 -0.187921 13 O py 58 0.181174 7 C py + 85 0.181128 10 O py 94 -0.165005 11 C py + 101 -0.153707 12 C s - Vector 26 Occ=2.000000D+00 E=-7.344817D-01 + Vector 26 Occ=2.000000D+00 E=-7.344814D-01 MO Center= -3.1D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206053 11 C py 85 -0.197619 10 O py - 13 -0.170423 2 C py 22 0.166743 3 C py + 94 -0.206050 11 C py 85 0.197617 10 O py + 13 0.170423 2 C py 22 -0.166742 3 C py - Vector 27 Occ=2.000000D+00 E=-7.186094D-01 + Vector 27 Occ=2.000000D+00 E=-7.186085D-01 MO Center= -7.9D-01, -3.2D-01, -1.0D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.270738 8 O s 84 0.238732 10 O px - 111 -0.184735 13 O px 66 -0.167790 8 O px - 67 -0.158032 8 O py 88 0.153187 10 O px + 69 0.270737 8 O s 84 0.238725 10 O px + 111 -0.184736 13 O px 66 -0.167789 8 O px + 67 -0.158030 8 O py 88 0.153183 10 O px Vector 28 Occ=2.000000D+00 E=-6.993895D-01 MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.242561 9 O py 103 0.225074 12 C py - 78 -0.211725 9 O s 77 -0.205315 9 O pz - 41 0.182590 5 C pz 101 0.178170 12 C s - 105 0.173277 12 C s 42 -0.165022 5 C s + 76 0.242562 9 O py 103 0.225073 12 C py + 78 -0.211726 9 O s 77 -0.205316 9 O pz + 41 0.182587 5 C pz 101 0.178170 12 C s + 105 0.173276 12 C s 42 -0.165020 5 C s - Vector 29 Occ=2.000000D+00 E=-6.936210D-01 + Vector 29 Occ=2.000000D+00 E=-6.936211D-01 MO Center= 2.7D-01, 7.8D-01, 3.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.289504 13 O pz 103 -0.189143 12 C py - 117 0.187312 13 O pz 78 -0.179998 9 O s - 77 -0.179024 9 O pz + 113 0.289504 13 O pz 103 -0.189144 12 C py + 117 0.187311 13 O pz 78 -0.179997 9 O s + 77 -0.179022 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.750985D-01 + Vector 30 Occ=2.000000D+00 E=-6.750981D-01 MO Center= -2.9D-02, -3.9D-01, 4.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.203413 10 O px 57 0.179559 7 C px - 111 0.157634 13 O px 67 -0.154282 8 O py - 69 0.153815 8 O s 22 0.152356 3 C py + 84 0.203412 10 O px 57 0.179557 7 C px + 111 0.157631 13 O px 67 -0.154283 8 O py + 69 0.153818 8 O s 22 0.152356 3 C py - Vector 31 Occ=2.000000D+00 E=-6.680753D-01 + Vector 31 Occ=2.000000D+00 E=-6.680754D-01 MO Center= 2.9D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209090 8 O px 31 0.171897 4 C py - 111 -0.172135 13 O px 30 -0.162479 4 C px - 22 0.157341 3 C py 51 -0.155342 6 C s + 66 0.209089 8 O px 31 0.171897 4 C py + 111 -0.172137 13 O px 30 -0.162481 4 C px + 22 0.157338 3 C py 51 -0.155342 6 C s - Vector 32 Occ=2.000000D+00 E=-6.480300D-01 + Vector 32 Occ=2.000000D+00 E=-6.480303D-01 MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.399308 10 O pz 90 0.278470 10 O pz - 95 0.274012 11 C pz 68 0.227989 8 O pz + 86 0.399304 10 O pz 90 0.278467 10 O pz + 95 0.274011 11 C pz 68 0.227987 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360791D-01 + Vector 33 Occ=2.000000D+00 E=-6.360789D-01 MO Center= 2.6D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.208713 1 C px 12 0.208150 2 C px - 39 0.169621 5 C px 57 -0.152296 7 C px + 3 0.208715 1 C px 12 0.208151 2 C px + 39 0.169623 5 C px 57 -0.152297 7 C px - Vector 34 Occ=2.000000D+00 E=-6.258642D-01 + Vector 34 Occ=2.000000D+00 E=-6.258647D-01 MO Center= 6.4D-01, -6.2D-01, -5.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244958 1 C py 13 0.200886 2 C py - 12 0.188410 2 C px 49 -0.187071 6 C py - 122 0.180528 16 H s 120 -0.155607 15 H s + 4 0.244958 1 C py 13 0.200885 2 C py + 12 0.188408 2 C px 49 -0.187069 6 C py + 122 0.180528 16 H s 120 -0.155608 15 H s - Vector 35 Occ=2.000000D+00 E=-5.914023D-01 + Vector 35 Occ=2.000000D+00 E=-5.914021D-01 MO Center= -9.0D-01, -5.1D-02, -5.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287660 10 O px 66 0.263331 8 O px - 88 0.185455 10 O px 93 -0.184229 11 C px - 70 0.168918 8 O px 85 0.168906 10 O py + 84 0.287662 10 O px 66 0.263333 8 O px + 88 0.185455 10 O px 93 -0.184231 11 C px + 70 0.168919 8 O px 85 0.168907 10 O py Vector 36 Occ=2.000000D+00 E=-5.853345D-01 MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.297751 9 O pz 41 0.271565 5 C pz - 113 0.254494 13 O pz 104 -0.216543 12 C pz - 117 0.191060 13 O pz 81 0.179911 9 O pz + 77 0.297748 9 O pz 41 0.271555 5 C pz + 113 0.254497 13 O pz 104 -0.216542 12 C pz + 117 0.191062 13 O pz 81 0.179910 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.766482D-01 + Vector 37 Occ=2.000000D+00 E=-5.766481D-01 MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266327 5 C py 41 0.235884 5 C pz - 130 0.234342 20 H s 22 -0.174234 3 C py - 131 0.170042 20 H s + 40 0.266327 5 C py 41 0.235893 5 C pz + 130 0.234345 20 H s 22 -0.174230 3 C py + 131 0.170045 20 H s - Vector 38 Occ=2.000000D+00 E=-5.619021D-01 + Vector 38 Occ=2.000000D+00 E=-5.619019D-01 MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300811 13 O px 39 -0.281015 5 C px - 115 0.216182 13 O px 21 -0.199118 3 C px - 30 0.184726 4 C px 43 -0.171771 5 C px - 3 0.166304 1 C px 128 0.160322 19 H s + 111 -0.300811 13 O px 39 0.281011 5 C px + 115 -0.216182 13 O px 21 0.199117 3 C px + 30 -0.184727 4 C px 43 0.171769 5 C px + 3 -0.166301 1 C px 128 -0.160322 19 H s - Vector 39 Occ=2.000000D+00 E=-5.386636D-01 + Vector 39 Occ=2.000000D+00 E=-5.386645D-01 MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221439 4 C py 22 -0.203898 3 C py - 4 0.188443 1 C py 13 -0.185926 2 C py - 124 0.162740 17 H s + 31 0.221438 4 C py 22 -0.203900 3 C py + 4 0.188445 1 C py 13 -0.185925 2 C py + 124 0.162743 17 H s Vector 40 Occ=2.000000D+00 E=-5.223855D-01 MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.226841 9 O px 30 -0.205415 4 C px - 57 -0.203691 7 C px 3 -0.189692 1 C px - 21 0.189792 3 C px 12 0.163691 2 C px - 79 0.160409 9 O px + 75 0.226845 9 O px 30 -0.205413 4 C px + 57 -0.203690 7 C px 3 -0.189691 1 C px + 21 0.189787 3 C px 12 0.163688 2 C px + 79 0.160412 9 O px - Vector 41 Occ=2.000000D+00 E=-5.194532D-01 + Vector 41 Occ=2.000000D+00 E=-5.194527D-01 MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217444 13 O pz 86 0.198619 10 O pz - 5 -0.179773 1 C pz 117 0.173710 13 O pz - 32 -0.169189 4 C pz 90 0.161926 10 O pz + 113 0.217444 13 O pz 86 0.198616 10 O pz + 5 -0.179775 1 C pz 117 0.173710 13 O pz + 32 -0.169191 4 C pz 90 0.161924 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.872031D-01 + Vector 42 Occ=2.000000D+00 E=-4.872027D-01 MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.393265 8 O pz 86 -0.318864 10 O pz - 72 0.301520 8 O pz 90 -0.279231 10 O pz - 111 -0.170198 13 O px 95 0.156048 11 C pz + 68 0.393261 8 O pz 86 -0.318863 10 O pz + 72 0.301517 8 O pz 90 -0.279230 10 O pz + 111 -0.170208 13 O px 95 0.156045 11 C pz - Vector 43 Occ=2.000000D+00 E=-4.715181D-01 + Vector 43 Occ=2.000000D+00 E=-4.715180D-01 MO Center= -6.1D-01, 4.7D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.311099 13 O px 75 -0.309431 9 O px - 67 0.299132 8 O py 115 0.264813 13 O px - 79 -0.239113 9 O px 71 0.215453 8 O py - 86 -0.188393 10 O pz 51 0.174220 6 C s - 90 -0.159736 10 O pz + 111 0.311104 13 O px 75 -0.309438 9 O px + 67 0.299117 8 O py 115 0.264818 13 O px + 79 -0.239119 9 O px 71 0.215443 8 O py + 86 -0.188404 10 O pz 51 0.174213 6 C s + 90 -0.159746 10 O pz - Vector 44 Occ=2.000000D+00 E=-4.639359D-01 + Vector 44 Occ=2.000000D+00 E=-4.639356D-01 MO Center= -1.2D+00, -1.7D-02, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.354295 8 O py 66 -0.268861 8 O px - 71 0.255674 8 O py 52 -0.243599 6 C px - 75 0.224248 9 O px 85 0.185202 10 O py - 89 0.186027 10 O py 70 -0.183090 8 O px - 48 -0.174717 6 C px 79 0.170386 9 O px + 67 0.354301 8 O py 66 -0.268866 8 O px + 71 0.255679 8 O py 52 -0.243598 6 C px + 75 0.224226 9 O px 85 0.185208 10 O py + 89 0.186033 10 O py 70 -0.183093 8 O px + 48 -0.174716 6 C px 79 0.170369 9 O px - Vector 45 Occ=2.000000D+00 E=-4.543396D-01 + Vector 45 Occ=2.000000D+00 E=-4.543397D-01 MO Center= 3.0D-01, 1.7D+00, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.525948 9 O py 80 0.379899 9 O py - 114 0.186366 13 O s 117 0.183032 13 O pz - 113 0.177585 13 O pz 40 0.157935 5 C py - 42 -0.152636 5 C s + 76 0.525941 9 O py 80 0.379894 9 O py + 114 0.186363 13 O s 117 0.183027 13 O pz + 113 0.177580 13 O pz 40 0.157934 5 C py + 42 -0.152634 5 C s - Vector 46 Occ=2.000000D+00 E=-3.657365D-01 + Vector 46 Occ=2.000000D+00 E=-3.657366D-01 MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321632 6 C pz 54 0.290194 6 C pz - 32 -0.283288 4 C pz 36 -0.234311 4 C pz - 14 -0.214337 2 C pz 5 0.184537 1 C pz - 18 -0.176604 2 C pz 68 -0.171622 8 O pz + 50 0.321630 6 C pz 54 0.290191 6 C pz + 32 -0.283285 4 C pz 36 -0.234308 4 C pz + 14 -0.214343 2 C pz 5 0.184545 1 C pz + 18 -0.176609 2 C pz 68 -0.171621 8 O pz - Vector 47 Occ=2.000000D+00 E=-3.537346D-01 + Vector 47 Occ=2.000000D+00 E=-3.537343D-01 MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.295810 3 C pz 59 -0.294695 7 C pz - 27 0.252615 3 C pz 14 -0.240604 2 C pz - 5 0.228014 1 C pz 63 -0.216686 7 C pz - 18 -0.207283 2 C pz 9 0.192333 1 C pz - 113 0.151983 13 O pz + 23 0.295811 3 C pz 59 -0.294697 7 C pz + 27 0.252616 3 C pz 14 -0.240597 2 C pz + 5 0.228007 1 C pz 63 -0.216687 7 C pz + 18 -0.207278 2 C pz 9 0.192327 1 C pz + 113 0.151986 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.436608D-02 + Vector 48 Occ=0.000000D+00 E= 7.436667D-02 MO Center= -8.8D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.425896 4 C pz 54 0.380425 6 C pz - 9 -0.310624 1 C pz 63 -0.277639 7 C pz - 72 -0.266580 8 O pz 95 0.265705 11 C pz - 99 0.266693 11 C pz 32 0.264012 4 C pz - 50 0.217202 6 C pz 68 -0.214853 8 O pz + 9 -0.310624 1 C pz 63 -0.277641 7 C pz + 72 -0.266577 8 O pz 95 0.265702 11 C pz + 99 0.266690 11 C pz 32 0.264011 4 C pz + 50 0.217204 6 C pz 68 -0.214851 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.278638D-01 + Vector 49 Occ=0.000000D+00 E= 1.278637D-01 MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501529 1 C pz 18 0.487544 2 C pz - 27 -0.477709 3 C pz 63 -0.457604 7 C pz - 59 -0.303663 7 C pz 5 0.271392 1 C pz - 14 0.263506 2 C pz 23 -0.254093 3 C pz - 105 0.151491 12 C s + 9 0.501527 1 C pz 18 0.487543 2 C pz + 27 -0.477705 3 C pz 63 -0.457599 7 C pz + 59 -0.303661 7 C pz 5 0.271391 1 C pz + 14 0.263505 2 C pz 23 -0.254091 3 C pz + 105 0.151492 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698606D-01 + Vector 50 Occ=0.000000D+00 E= 1.698610D-01 MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.577068 12 C px 129 0.537288 19 H s - 133 -0.491982 21 H s 102 0.485474 12 C px - 79 -0.450905 9 O px 75 -0.337064 9 O px - 43 0.313608 5 C px 61 -0.286473 7 C px - 15 0.266074 2 C s 51 -0.248117 6 C s + 106 0.577067 12 C px 129 0.537295 19 H s + 133 -0.491978 21 H s 102 0.485471 12 C px + 79 -0.450904 9 O px 75 -0.337064 9 O px + 43 0.313611 5 C px 61 -0.286465 7 C px + 15 0.266074 2 C s 51 -0.248114 6 C s - Vector 51 Occ=0.000000D+00 E= 2.118585D-01 + Vector 51 Occ=0.000000D+00 E= 2.118590D-01 MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.384384 14 H s 87 -0.854912 10 O s - 42 -0.662714 5 C s 129 0.541500 19 H s - 96 0.494186 11 C s 52 0.470932 6 C px - 88 0.453907 10 O px 60 -0.435995 7 C s - 133 0.365201 21 H s 33 -0.336543 4 C s + 119 1.384376 14 H s 87 -0.854903 10 O s + 42 -0.662698 5 C s 129 0.541485 19 H s + 96 0.494184 11 C s 52 0.470930 6 C px + 88 0.453906 10 O px 60 -0.436000 7 C s + 133 0.365201 21 H s 33 -0.336554 4 C s - Vector 52 Occ=0.000000D+00 E= 2.201516D-01 + Vector 52 Occ=0.000000D+00 E= 2.201531D-01 MO Center= -4.7D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.600840 11 C pz 36 -0.529123 4 C pz - 95 0.430845 11 C pz 27 0.394294 3 C pz - 18 0.371528 2 C pz 72 -0.367333 8 O pz - 54 -0.332872 6 C pz 68 -0.250785 8 O pz - 32 -0.224667 4 C pz 90 -0.217967 10 O pz + 99 0.600835 11 C pz 36 -0.529119 4 C pz + 95 0.430844 11 C pz 27 0.394292 3 C pz + 18 0.371524 2 C pz 72 -0.367333 8 O pz + 54 -0.332861 6 C pz 68 -0.250784 8 O pz + 32 -0.224664 4 C pz 90 -0.217963 10 O pz Vector 53 Occ=0.000000D+00 E= 2.333170D-01 MO Center= 1.5D+00, -1.8D+00, -9.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.197669 18 H s 33 -1.001752 4 C s - 125 0.963521 17 H s 123 0.910956 16 H s - 24 -0.832929 3 C s 15 -0.605183 2 C s - 42 0.600386 5 C s 121 0.548011 15 H s - 34 -0.497576 4 C px 6 -0.464277 1 C s + 127 1.197667 18 H s 33 -1.001749 4 C s + 125 0.963512 17 H s 123 0.910954 16 H s + 24 -0.832923 3 C s 15 -0.605181 2 C s + 42 0.600379 5 C s 121 0.548007 15 H s + 34 -0.497571 4 C px 6 -0.464277 1 C s - Vector 54 Occ=0.000000D+00 E= 2.564600D-01 + Vector 54 Occ=0.000000D+00 E= 2.564588D-01 MO Center= 3.6D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.361023 5 C s 133 -1.369125 21 H s - 131 -0.987180 20 H s 129 -0.912574 19 H s - 119 0.578833 14 H s 105 -0.516818 12 C s - 123 -0.466865 16 H s 44 0.367208 5 C py - 16 0.342182 2 C px 114 0.325139 13 O s + 42 2.361026 5 C s 133 -1.369116 21 H s + 131 -0.987151 20 H s 129 -0.912620 19 H s + 119 0.578825 14 H s 105 -0.516821 12 C s + 123 -0.466875 16 H s 44 0.367191 5 C py + 16 0.342187 2 C px 114 0.325135 13 O s - Vector 55 Occ=0.000000D+00 E= 2.852856D-01 + Vector 55 Occ=0.000000D+00 E= 2.852853D-01 MO Center= 1.1D+00, -1.2D+00, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.391372 17 H s 123 -1.368938 16 H s - 24 -1.303745 3 C s 15 0.879901 2 C s - 131 0.865312 20 H s 121 0.858739 15 H s - 26 0.660322 3 C py 16 0.622088 2 C px - 17 0.550835 2 C py 7 0.527776 1 C px + 125 -1.391364 17 H s 123 1.368917 16 H s + 24 1.303736 3 C s 15 -0.879874 2 C s + 131 -0.865350 20 H s 121 -0.858732 15 H s + 26 -0.660316 3 C py 16 -0.622080 2 C px + 17 -0.550828 2 C py 7 -0.527769 1 C px - Vector 56 Occ=0.000000D+00 E= 2.953335D-01 + Vector 56 Occ=0.000000D+00 E= 2.953331D-01 MO Center= 5.5D-01, 1.6D+00, -5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.410924 20 H s 45 -1.027466 5 C pz - 127 0.852661 18 H s 129 -0.846021 19 H s - 33 -0.804652 4 C s 121 -0.791434 15 H s - 6 0.710927 1 C s 133 -0.673811 21 H s - 123 0.588495 16 H s 24 0.534042 3 C s + 131 1.410919 20 H s 45 -1.027448 5 C pz + 127 0.852668 18 H s 129 -0.845985 19 H s + 33 -0.804669 4 C s 121 -0.791454 15 H s + 6 0.710931 1 C s 133 -0.673797 21 H s + 123 0.588529 16 H s 24 0.534071 3 C s - Vector 57 Occ=0.000000D+00 E= 3.139771D-01 + Vector 57 Occ=0.000000D+00 E= 3.139774D-01 MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.935365 18 H s 123 -1.619223 16 H s - 6 1.434261 1 C s 34 -1.368478 4 C px - 16 1.240485 2 C px 33 -0.870170 4 C s - 60 0.734986 7 C s 35 0.601171 4 C py - 51 -0.590160 6 C s 131 -0.573887 20 H s + 127 1.935367 18 H s 123 -1.619222 16 H s + 6 1.434264 1 C s 34 -1.368484 4 C px + 16 1.240480 2 C px 33 -0.870161 4 C s + 60 0.734977 7 C s 35 0.601172 4 C py + 51 -0.590156 6 C s 131 -0.573893 20 H s - Vector 58 Occ=0.000000D+00 E= 3.202563D-01 + Vector 58 Occ=0.000000D+00 E= 3.202562D-01 MO Center= 3.3D-01, 2.4D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.338714 17 H s 26 1.154362 3 C py - 121 -1.135014 15 H s 43 -1.008892 5 C px - 129 -0.975513 19 H s 133 0.979683 21 H s - 7 -0.854031 1 C px 15 0.802197 2 C s - 62 0.798543 7 C py 16 -0.775384 2 C px + 125 1.338689 17 H s 26 1.154335 3 C py + 121 -1.134973 15 H s 43 -1.008923 5 C px + 129 -0.975556 19 H s 133 0.979735 21 H s + 7 -0.853996 1 C px 15 0.802207 2 C s + 62 0.798524 7 C py 16 -0.775346 2 C px - Vector 59 Occ=0.000000D+00 E= 3.305738D-01 + Vector 59 Occ=0.000000D+00 E= 3.305736D-01 MO Center= 8.5D-02, 5.2D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.403371 15 H s 129 -1.303418 19 H s - 125 -1.145742 17 H s 43 -1.115416 5 C px - 133 1.085004 21 H s 26 -1.073585 3 C py - 7 1.029533 1 C px 60 0.748531 7 C s - 51 -0.713108 6 C s 52 -0.707201 6 C px + 121 1.403386 15 H s 129 -1.303380 19 H s + 125 -1.145771 17 H s 43 -1.115390 5 C px + 133 1.084994 21 H s 26 -1.073615 3 C py + 7 1.029544 1 C px 60 0.748539 7 C s + 51 -0.713124 6 C s 52 -0.707201 6 C px - Vector 60 Occ=0.000000D+00 E= 3.511145D-01 + Vector 60 Occ=0.000000D+00 E= 3.511131D-01 MO Center= 3.4D-01, 3.8D-01, -1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.699097 12 C s 44 1.060121 5 C py - 15 -0.907287 2 C s 114 -0.865242 13 O s - 121 0.813613 15 H s 131 -0.587637 20 H s - 8 0.529676 1 C py 35 0.521298 4 C py - 9 -0.508058 1 C pz 60 0.488307 7 C s + 105 1.699061 12 C s 44 1.060101 5 C py + 15 -0.907330 2 C s 114 -0.865234 13 O s + 121 0.813681 15 H s 131 -0.587672 20 H s + 8 0.529708 1 C py 35 0.521309 4 C py + 9 -0.508073 1 C pz 60 0.488332 7 C s - Vector 61 Occ=0.000000D+00 E= 3.721780D-01 + Vector 61 Occ=0.000000D+00 E= 3.721808D-01 MO Center= 3.7D-01, -9.5D-01, -2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.650963 1 C py 62 0.653390 7 C py - 121 0.648149 15 H s 54 -0.635402 6 C pz - 114 -0.608441 13 O s 24 0.595276 3 C s - 15 -0.570291 2 C s 35 0.528460 4 C py - 96 -0.508491 11 C s 18 -0.461961 2 C pz + 8 0.650953 1 C py 62 0.653403 7 C py + 121 0.648101 15 H s 54 -0.635422 6 C pz + 114 -0.608458 13 O s 24 0.595272 3 C s + 15 -0.570265 2 C s 35 0.528446 4 C py + 96 -0.508461 11 C s 18 -0.461961 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.060460D-01 + Vector 62 Occ=0.000000D+00 E= 4.060453D-01 MO Center= 4.4D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.199015 12 C s 42 -2.003309 5 C s - 44 1.636234 5 C py 107 1.491403 12 C py - 45 -1.005264 5 C pz 108 -0.707009 12 C pz - 33 -0.701640 4 C s 96 0.662077 11 C s - 17 -0.536127 2 C py 16 0.451562 2 C px + 105 -2.199072 12 C s 42 2.003297 5 C s + 44 -1.636240 5 C py 107 -1.491389 12 C py + 45 1.005276 5 C pz 108 0.706985 12 C pz + 33 0.701609 4 C s 96 -0.662107 11 C s + 17 0.536089 2 C py 16 -0.451545 2 C px - Vector 63 Occ=0.000000D+00 E= 4.212265D-01 + Vector 63 Occ=0.000000D+00 E= 4.212268D-01 MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.858517 7 C s 33 -1.764441 4 C s - 24 1.664860 3 C s 26 1.269045 3 C py - 34 1.139780 4 C px 96 1.079715 11 C s - 51 -1.022093 6 C s 69 -1.000444 8 O s - 15 -0.989040 2 C s 17 -0.942373 2 C py + 60 1.858601 7 C s 33 -1.764418 4 C s + 24 1.664847 3 C s 26 1.269071 3 C py + 34 1.139760 4 C px 96 1.079593 11 C s + 51 -1.022097 6 C s 69 -1.000452 8 O s + 15 -0.989064 2 C s 17 -0.942377 2 C py - Vector 64 Occ=0.000000D+00 E= 4.295640D-01 + Vector 64 Occ=0.000000D+00 E= 4.295652D-01 MO Center= -7.7D-01, -3.6D-01, 5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.136274 11 C s 6 1.590272 1 C s - 60 -1.339593 7 C s 52 1.096405 6 C px - 25 0.896465 3 C px 33 -0.876437 4 C s - 87 -0.764037 10 O s 89 0.760567 10 O py - 62 0.739117 7 C py 15 0.704024 2 C s + 96 2.136332 11 C s 6 1.590306 1 C s + 60 -1.339467 7 C s 52 1.096403 6 C px + 25 0.896507 3 C px 33 -0.876568 4 C s + 87 -0.764034 10 O s 89 0.760561 10 O py + 62 0.739086 7 C py 15 0.703948 2 C s - Vector 65 Occ=0.000000D+00 E= 4.578127D-01 + Vector 65 Occ=0.000000D+00 E= 4.578137D-01 MO Center= -4.1D-01, -9.5D-01, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.880012 11 C s 33 1.700157 4 C s - 6 -1.476786 1 C s 69 -1.335845 8 O s - 25 -1.290594 3 C px 97 -1.047011 11 C px - 34 -1.027939 4 C px 17 0.900206 2 C py - 53 -0.859162 6 C py 78 -0.814244 9 O s + 96 1.879981 11 C s 33 1.700150 4 C s + 6 -1.476797 1 C s 69 -1.335835 8 O s + 25 -1.290590 3 C px 97 -1.046999 11 C px + 34 -1.027933 4 C px 17 0.900187 2 C py + 53 -0.859158 6 C py 78 -0.814305 9 O s - Vector 66 Occ=0.000000D+00 E= 4.847994D-01 + Vector 66 Occ=0.000000D+00 E= 4.847996D-01 MO Center= 1.9D-01, 7.1D-01, 3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.706412 9 O s 60 -1.688645 7 C s - 108 -1.674194 12 C pz 96 1.207513 11 C s - 33 1.114039 4 C s 105 -1.091727 12 C s - 42 -1.049565 5 C s 107 1.038821 12 C py - 8 0.923534 1 C py 16 -0.843123 2 C px + 78 -1.706320 9 O s 60 1.688754 7 C s + 108 1.674100 12 C pz 96 -1.207562 11 C s + 33 -1.114020 4 C s 105 1.091659 12 C s + 42 1.049535 5 C s 107 -1.038801 12 C py + 8 -0.923662 1 C py 16 0.843233 2 C px - Vector 67 Occ=0.000000D+00 E= 4.985524D-01 + Vector 67 Occ=0.000000D+00 E= 4.985526D-01 MO Center= 1.1D+00, -1.5D+00, -1.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.533504 3 C s 15 -2.310675 2 C s - 35 2.009460 4 C py 7 -1.575866 1 C px - 17 1.486475 2 C py 52 1.128535 6 C px - 6 -1.076698 1 C s 33 1.055896 4 C s - 97 1.009035 11 C px 26 0.950597 3 C py + 24 -2.533915 3 C s 15 2.310062 2 C s + 35 -2.009245 4 C py 7 1.576019 1 C px + 17 -1.486544 2 C py 52 -1.128219 6 C px + 6 1.076116 1 C s 33 -1.055819 4 C s + 97 -1.008436 11 C px 26 -0.950706 3 C py - Vector 68 Occ=0.000000D+00 E= 4.988777D-01 + Vector 68 Occ=0.000000D+00 E= 4.988773D-01 MO Center= 3.7D-02, -2.6D-01, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.051032 6 C py 8 1.915615 1 C py - 60 -1.484091 7 C s 15 1.418644 2 C s - 108 1.395257 12 C pz 6 1.344853 1 C s - 97 -1.279673 11 C px 51 -1.158510 6 C s - 78 -1.105045 9 O s 16 -1.047126 2 C px + 53 2.050938 6 C py 8 1.915450 1 C py + 60 -1.483608 7 C s 15 1.419608 2 C s + 108 1.395086 12 C pz 6 1.345249 1 C s + 97 -1.280035 11 C px 51 -1.158402 6 C s + 78 -1.104955 9 O s 16 -1.047211 2 C px - Vector 69 Occ=0.000000D+00 E= 5.390022D-01 - MO Center= 2.9D-01, 2.4D-01, -5.0D-03, r^2= 7.2D+00 + Vector 69 Occ=0.000000D+00 E= 5.390020D-01 + MO Center= 2.9D-01, 2.4D-01, -5.1D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.597059 7 C s 51 2.244945 6 C s - 17 -1.559372 2 C py 108 1.442869 12 C pz - 98 1.381359 11 C py 6 -1.322912 1 C s - 116 1.142230 13 O py 8 -1.124923 1 C py - 53 -1.076846 6 C py 107 1.054445 12 C py + 60 2.597125 7 C s 51 2.244896 6 C s + 17 -1.559364 2 C py 108 1.442834 12 C pz + 98 1.381378 11 C py 6 -1.322997 1 C s + 116 1.142248 13 O py 8 -1.124963 1 C py + 53 -1.076957 6 C py 107 1.054449 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -18740,13 +18747,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01995195 y = -0.01600894 z = 0.08638636 + x = -0.01996857 y = -0.01601204 z = 0.08639373 moments of inertia (a.u.) ------------------ - 2437.972706491931 64.011011358941 47.078455852210 - 64.011011358941 1558.948497928327 -53.669618927432 - 47.078455852210 -53.669618927432 3622.545089119705 + 2437.979045600461 64.008040080539 47.086929353400 + 64.008040080539 1558.952762278096 -53.670130998783 + 47.086929353400 -53.670130998783 3622.549024152886 Mulliken analysis of the total density -------------------------------------- @@ -18782,16 +18789,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.771671 0.000000 1.925919 - 1 0 1 0 0.247418 0.000000 1.136060 - 1 0 0 1 -0.886086 0.000000 6.320666 + 1 1 0 0 0.771713 0.000000 1.924523 + 1 0 1 0 0.247423 0.000000 1.135796 + 1 0 0 1 -0.886121 0.000000 6.321275 - 2 2 0 0 -53.272183 0.000000 737.832547 - 2 1 1 0 -7.378948 0.000000 -46.163577 - 2 1 0 1 -0.232838 0.000000 -28.019950 - 2 0 2 0 -44.840861 0.000000 1260.418738 - 2 0 1 1 -3.623903 0.000000 14.844948 - 2 0 0 2 -62.302730 0.000000 98.818372 + 2 2 0 0 -53.272018 0.000000 737.833427 + 2 1 1 0 -7.378731 0.000000 -46.161214 + 2 1 0 1 -0.232498 0.000000 -28.024501 + 2 0 2 0 -44.840903 0.000000 1260.420441 + 2 0 1 1 -3.623900 0.000000 14.845110 + 2 0 0 2 -62.302720 0.000000 98.820282 Parallel integral file used 513 records with 0 large values @@ -18811,39 +18818,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.622937 -4.353133 0.348511 -0.000086 -0.000102 0.000001 - 2 C 3.715412 -1.628751 -0.654276 -0.000118 -0.000176 0.000037 - 3 C 1.681828 -5.576176 0.279681 -0.000025 0.000200 -0.000080 - 4 C 3.858461 -4.205288 -0.230412 -0.000059 0.000176 0.000023 - 5 C 0.825292 6.516708 -0.569272 0.000085 0.000033 0.000194 - 6 C -0.809992 -1.757156 -0.081245 -0.000132 -0.000099 0.000212 - 7 C 1.403124 -0.416182 -0.571574 0.000196 -0.000132 -0.000249 - 8 O -5.267993 -1.929508 0.422392 0.000427 0.000498 -0.000213 - 9 O 0.947007 3.534430 2.877053 0.000086 0.000073 -0.000172 - 10 O -3.569683 1.825627 -0.399599 0.000153 -0.000510 0.000139 - 11 C -3.381709 -0.683464 0.014943 -0.000218 -0.000212 0.000008 - 12 C 1.031791 3.991747 0.648092 -0.000052 0.000045 0.000215 - 13 O 1.413461 2.149426 -1.130110 -0.000056 0.000052 0.000084 - 14 H -5.272441 2.412084 -0.282691 -0.000315 0.000110 -0.000029 - 15 H -2.324213 -5.378244 0.732175 0.000064 0.000006 0.000027 - 16 H 5.367853 -0.533156 -1.057015 0.000051 0.000014 -0.000051 - 17 H 1.780458 -7.570346 0.617446 -0.000008 0.000009 0.000057 - 18 H 5.658697 -5.133432 -0.295498 0.000013 -0.000006 -0.000035 - 19 H -0.742949 6.503941 -1.879022 -0.000070 -0.000005 -0.000066 - 20 H 0.543337 7.946581 0.853320 -0.000051 -0.000017 -0.000128 - 21 H 2.525226 6.919002 -1.632621 0.000115 0.000043 0.000026 + 1 C -0.622929 -4.353136 0.348556 -0.000087 -0.000103 0.000001 + 2 C 3.715395 -1.628744 -0.654313 -0.000119 -0.000178 0.000037 + 3 C 1.681841 -5.576167 0.279693 -0.000025 0.000202 -0.000080 + 4 C 3.858458 -4.205276 -0.230449 -0.000060 0.000178 0.000023 + 5 C 0.825351 6.516726 -0.569252 0.000086 0.000034 0.000195 + 6 C -0.810000 -1.757164 -0.081211 -0.000133 -0.000101 0.000213 + 7 C 1.403107 -0.416179 -0.571569 0.000198 -0.000132 -0.000251 + 8 O -5.267996 -1.929533 0.422435 0.000431 0.000503 -0.000214 + 9 O 0.946882 3.534439 2.877073 0.000087 0.000074 -0.000173 + 10 O -3.569725 1.825580 -0.399664 0.000154 -0.000515 0.000140 + 11 C -3.381723 -0.683491 0.014956 -0.000219 -0.000214 0.000008 + 12 C 1.031749 3.991757 0.648117 -0.000053 0.000045 0.000217 + 13 O 1.413446 2.149435 -1.130079 -0.000056 0.000052 0.000085 + 14 H -5.272497 2.412020 -0.282805 -0.000317 0.000111 -0.000030 + 15 H -2.324192 -5.378255 0.732247 0.000065 0.000006 0.000027 + 16 H 5.367827 -0.533145 -1.057087 0.000051 0.000014 -0.000051 + 17 H 1.780484 -7.570333 0.617474 -0.000008 0.000009 0.000057 + 18 H 5.658695 -5.133416 -0.295575 0.000013 -0.000006 -0.000035 + 19 H -0.742883 6.504015 -1.879016 -0.000071 -0.000004 -0.000066 + 20 H 0.543424 7.946615 0.853326 -0.000051 -0.000017 -0.000129 + 21 H 2.525314 6.918961 -1.632581 0.000115 0.000043 0.000026 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.36 | + | CPU | 0.07 | 13.28 | ---------------------------------------- - | WALL | 0.09 | 15.35 | + | WALL | 0.07 | 13.28 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -644.67569483 -3.2D-07 0.00066 0.00011 0.00670 0.01982 1202.3 +@ 12 -644.67569480 -2.9D-07 0.00066 0.00011 0.00674 0.01995 572.3 ok @@ -18858,7 +18865,7 @@ rate(mb/s): 0.00e+00 0.00e+00 1 Stretch 1 3 1.38119 -0.00012 2 Stretch 1 6 1.39594 -0.00008 3 Stretch 1 15 1.07051 -0.00005 - 4 Stretch 2 4 1.38384 -0.00020 + 4 Stretch 2 4 1.38384 -0.00021 5 Stretch 2 7 1.38234 -0.00011 6 Stretch 2 16 1.07060 0.00006 7 Stretch 3 4 1.38774 -0.00002 @@ -18866,88 +18873,88 @@ rate(mb/s): 0.00e+00 0.00e+00 9 Stretch 4 18 1.07236 0.00002 10 Stretch 5 12 1.48736 0.00003 11 Stretch 5 19 1.08126 0.00010 - 12 Stretch 5 20 1.07773 -0.00009 + 12 Stretch 5 20 1.07773 -0.00010 13 Stretch 5 21 1.08221 0.00009 - 14 Stretch 6 7 1.39371 0.00021 + 14 Stretch 6 7 1.39371 0.00022 15 Stretch 6 11 1.47562 -0.00009 16 Stretch 7 13 1.38947 0.00019 - 17 Stretch 8 11 1.21558 -0.00066 + 17 Stretch 8 11 1.21557 -0.00066 18 Stretch 9 12 1.20492 -0.00019 19 Stretch 10 11 1.34942 -0.00040 20 Stretch 10 14 0.95501 0.00033 21 Stretch 12 13 1.36993 0.00015 - 22 Bend 1 3 4 119.54363 0.00008 - 23 Bend 1 3 17 120.00442 -0.00005 - 24 Bend 1 6 7 118.15109 -0.00005 - 25 Bend 1 6 11 116.02044 -0.00004 + 22 Bend 1 3 4 119.54376 0.00008 + 23 Bend 1 3 17 120.00430 -0.00005 + 24 Bend 1 6 7 118.15115 -0.00005 + 25 Bend 1 6 11 116.02045 -0.00004 26 Bend 2 4 3 120.07739 0.00006 - 27 Bend 2 4 18 119.64670 -0.00003 - 28 Bend 2 7 6 120.88790 -0.00006 - 29 Bend 2 7 13 116.31716 -0.00008 - 30 Bend 3 1 6 121.29522 -0.00005 - 31 Bend 3 1 15 120.67445 0.00001 - 32 Bend 3 4 18 120.27583 -0.00002 - 33 Bend 4 2 7 120.04186 0.00003 - 34 Bend 4 2 16 121.40853 -0.00002 - 35 Bend 4 3 17 120.45193 -0.00003 - 36 Bend 5 12 9 126.99000 -0.00001 - 37 Bend 5 12 13 110.64859 -0.00002 - 38 Bend 6 1 15 118.03025 0.00004 - 39 Bend 6 7 13 122.71143 0.00014 - 40 Bend 6 11 8 123.68120 0.00007 - 41 Bend 6 11 10 116.18259 0.00009 - 42 Bend 7 2 16 118.54921 -0.00001 - 43 Bend 7 6 11 125.82740 0.00009 - 44 Bend 7 13 12 123.27570 0.00016 - 45 Bend 8 11 10 120.13458 -0.00016 - 46 Bend 9 12 13 122.34128 0.00003 - 47 Bend 11 10 14 112.25683 0.00001 - 48 Bend 12 5 19 109.17199 -0.00001 - 49 Bend 12 5 20 109.77595 0.00006 - 50 Bend 12 5 21 109.92854 -0.00002 - 51 Bend 19 5 20 110.23530 -0.00003 - 52 Bend 19 5 21 107.81337 0.00002 - 53 Bend 20 5 21 109.88679 -0.00002 - 54 Torsion 1 3 4 2 0.30923 0.00001 - 55 Torsion 1 3 4 18 -179.79078 0.00001 - 56 Torsion 1 6 7 2 0.62438 0.00002 - 57 Torsion 1 6 7 13 177.17784 0.00003 - 58 Torsion 1 6 11 8 -0.46522 -0.00003 - 59 Torsion 1 6 11 10 179.99898 0.00000 - 60 Torsion 2 4 3 17 -179.73742 0.00002 - 61 Torsion 2 7 6 11 -178.98247 0.00005 - 62 Torsion 2 7 13 12 -108.62566 0.00003 - 63 Torsion 3 1 6 7 -0.34656 -0.00000 - 64 Torsion 3 1 6 11 179.29872 -0.00003 - 65 Torsion 3 4 2 7 -0.03484 0.00000 - 66 Torsion 3 4 2 16 -179.80260 -0.00000 - 67 Torsion 4 2 7 6 -0.44156 -0.00002 - 68 Torsion 4 2 7 13 -177.20655 -0.00003 - 69 Torsion 4 3 1 6 -0.11424 -0.00001 - 70 Torsion 4 3 1 15 179.77931 -0.00000 - 71 Torsion 5 12 13 7 -172.78216 -0.00006 - 72 Torsion 6 1 3 17 179.93219 -0.00001 - 73 Torsion 6 7 2 16 179.33279 -0.00001 - 74 Torsion 6 7 13 12 74.67390 0.00002 - 75 Torsion 6 11 10 14 -178.93680 -0.00004 - 76 Torsion 7 2 4 18 -179.93546 0.00000 - 77 Torsion 7 6 1 15 179.75716 -0.00001 - 78 Torsion 7 6 11 8 179.14903 -0.00006 - 79 Torsion 7 6 11 10 -0.38677 -0.00003 - 80 Torsion 7 13 12 9 8.74394 -0.00003 - 81 Torsion 8 11 10 14 1.50984 -0.00001 - 82 Torsion 9 12 5 19 -122.02413 -0.00003 - 83 Torsion 9 12 5 20 -1.08366 -0.00004 - 84 Torsion 9 12 5 21 119.90469 -0.00004 - 85 Torsion 11 6 1 15 -0.59756 -0.00004 - 86 Torsion 11 6 7 13 -2.42900 0.00006 - 87 Torsion 13 7 2 16 2.56780 -0.00003 - 88 Torsion 13 12 5 19 59.59014 -0.00001 - 89 Torsion 13 12 5 20 -179.46940 -0.00002 - 90 Torsion 13 12 5 21 -58.48104 -0.00002 - 91 Torsion 15 1 3 17 -0.17425 -0.00001 - 92 Torsion 16 2 4 18 0.29678 -0.00000 - 93 Torsion 17 3 4 18 0.16257 0.00002 + 27 Bend 2 4 18 119.64668 -0.00003 + 28 Bend 2 7 6 120.88779 -0.00006 + 29 Bend 2 7 13 116.31688 -0.00008 + 30 Bend 3 1 6 121.29509 -0.00005 + 31 Bend 3 1 15 120.67446 0.00001 + 32 Bend 3 4 18 120.27585 -0.00002 + 33 Bend 4 2 7 120.04191 0.00003 + 34 Bend 4 2 16 121.40851 -0.00002 + 35 Bend 4 3 17 120.45192 -0.00003 + 36 Bend 5 12 9 126.99005 -0.00001 + 37 Bend 5 12 13 110.64842 -0.00002 + 38 Bend 6 1 15 118.03037 0.00004 + 39 Bend 6 7 13 122.71184 0.00015 + 40 Bend 6 11 8 123.68134 0.00007 + 41 Bend 6 11 10 116.18273 0.00009 + 42 Bend 7 2 16 118.54918 -0.00001 + 43 Bend 7 6 11 125.82732 0.00009 + 44 Bend 7 13 12 123.27633 0.00016 + 45 Bend 8 11 10 120.13430 -0.00016 + 46 Bend 9 12 13 122.34140 0.00003 + 47 Bend 11 10 14 112.25694 0.00001 + 48 Bend 12 5 19 109.17200 -0.00001 + 49 Bend 12 5 20 109.77626 0.00006 + 50 Bend 12 5 21 109.92850 -0.00002 + 51 Bend 19 5 20 110.23483 -0.00003 + 52 Bend 19 5 21 107.81362 0.00002 + 53 Bend 20 5 21 109.88673 -0.00002 + 54 Torsion 1 3 4 2 0.30970 0.00001 + 55 Torsion 1 3 4 18 -179.79032 0.00001 + 56 Torsion 1 6 7 2 0.62505 0.00002 + 57 Torsion 1 6 7 13 177.17895 0.00003 + 58 Torsion 1 6 11 8 -0.46408 -0.00003 + 59 Torsion 1 6 11 10 -179.99928 0.00000 + 60 Torsion 2 4 3 17 -179.73691 0.00002 + 61 Torsion 2 7 6 11 -178.98078 0.00005 + 62 Torsion 2 7 13 12 -108.62716 0.00003 + 63 Torsion 3 1 6 7 -0.34697 -0.00000 + 64 Torsion 3 1 6 11 179.29740 -0.00003 + 65 Torsion 3 4 2 7 -0.03505 0.00000 + 66 Torsion 3 4 2 16 -179.80274 -0.00000 + 67 Torsion 4 2 7 6 -0.44194 -0.00002 + 68 Torsion 4 2 7 13 -177.20735 -0.00003 + 69 Torsion 4 3 1 6 -0.11440 -0.00001 + 70 Torsion 4 3 1 15 179.77891 -0.00000 + 71 Torsion 5 12 13 7 -172.78397 -0.00006 + 72 Torsion 6 1 3 17 179.93200 -0.00001 + 73 Torsion 6 7 2 16 179.33234 -0.00001 + 74 Torsion 6 7 13 12 74.67198 0.00002 + 75 Torsion 6 11 10 14 -178.93826 -0.00004 + 76 Torsion 7 2 4 18 -179.93566 0.00000 + 77 Torsion 7 6 1 15 179.75699 -0.00001 + 78 Torsion 7 6 11 8 179.14918 -0.00006 + 79 Torsion 7 6 11 10 -0.38602 -0.00003 + 80 Torsion 7 13 12 9 8.74242 -0.00003 + 81 Torsion 8 11 10 14 1.50895 -0.00001 + 82 Torsion 9 12 5 19 -122.02252 -0.00003 + 83 Torsion 9 12 5 20 -1.08244 -0.00004 + 84 Torsion 9 12 5 21 119.90602 -0.00004 + 85 Torsion 11 6 1 15 -0.59864 -0.00004 + 86 Torsion 11 6 7 13 -2.42688 0.00006 + 87 Torsion 13 7 2 16 2.56693 -0.00003 + 88 Torsion 13 12 5 19 59.59206 -0.00001 + 89 Torsion 13 12 5 20 -179.46786 -0.00002 + 90 Torsion 13 12 5 21 -58.47940 -0.00002 + 91 Torsion 15 1 3 17 -0.17470 -0.00001 + 92 Torsion 16 2 4 18 0.29665 -0.00000 + 93 Torsion 17 3 4 18 0.16307 0.00002 NWChem SCF Module ----------------- @@ -18964,8 +18971,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -18980,7 +18987,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1202.4s + Forming initial guess at 572.5s Loading old vectors from job with title : @@ -18988,7 +18995,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1202.5s + Starting SCF solution at 572.5s @@ -19001,10 +19008,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.001D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -19012,20 +19019,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756784117 1.13D-02 1.44D-03 535.8 - 2 -644.6756964514 3.63D-04 6.89D-05 538.1 - 3 -644.6756964578 7.37D-06 2.36D-06 539.8 + 1 -644.6756779613 1.14D-02 1.46D-03 486.0 + 2 -644.6756964514 3.63D-04 6.89D-05 488.4 + 3 -644.6756964578 7.43D-06 2.37D-06 490.1 Final RHF results ------------------ - Total SCF energy = -644.675696457803 - One-electron energy = -2441.824443146919 - Two-electron energy = 1010.631027646231 - Nuclear repulsion energy = 786.517719042884 + Total SCF energy = -644.675696457825 + One-electron energy = -2441.824418641731 + Two-electron energy = 1010.631015371388 + Nuclear repulsion energy = 786.517706812518 - Time for solution = 13.4s + Time for solution = 13.3s Final eigenvalues @@ -19097,9 +19104,9 @@ aspirin MO Center= -1.4D+00, 5.0D-01, -1.1D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.326956 10 O s 83 0.289278 10 O s + 87 0.326956 10 O s 83 0.289277 10 O s 114 0.224518 13 O s 92 0.208534 11 C s - 65 0.203182 8 O s 69 0.197847 8 O s + 65 0.203181 8 O s 69 0.197847 8 O s 110 0.174672 13 O s Vector 15 Occ=2.000000D+00 E=-1.487491D+00 @@ -19108,22 +19115,22 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 114 0.339734 13 O s 110 0.282180 13 O s 78 0.215281 9 O s 74 0.208743 9 O s - 101 0.201257 12 C s 87 -0.193938 10 O s - 83 -0.170058 10 O s + 101 0.201257 12 C s 87 -0.193939 10 O s + 83 -0.170059 10 O s Vector 16 Occ=2.000000D+00 E=-1.391509D+00 MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371411 9 O s 114 0.372271 13 O s - 74 -0.352847 9 O s 110 0.271966 13 O s - 104 -0.212417 12 C pz 73 0.161522 9 O s + 78 0.371411 9 O s 114 -0.372271 13 O s + 74 0.352847 9 O s 110 -0.271966 13 O s + 104 0.212417 12 C pz 73 -0.161522 9 O s Vector 17 Occ=2.000000D+00 E=-1.382673D+00 MO Center= -2.3D+00, -1.6D-01, 3.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395252 8 O s 87 -0.380665 10 O s + 69 0.395253 8 O s 87 -0.380665 10 O s 65 0.344257 8 O s 83 -0.300914 10 O s 94 -0.180926 11 C py 64 -0.159783 8 O s @@ -19139,9 +19146,9 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236849 4 C s 47 0.237456 6 C s - 33 -0.159499 4 C s 20 -0.156769 3 C s - 51 0.156240 6 C s + 29 0.236849 4 C s 47 -0.237456 6 C s + 33 0.159499 4 C s 20 0.156769 3 C s + 51 -0.156240 6 C s Vector 20 Occ=2.000000D+00 E=-1.064546D+00 MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 @@ -19184,16 +19191,16 @@ aspirin MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188024 13 O py 58 -0.181222 7 C py - 85 -0.180921 10 O py 94 0.164907 11 C py - 101 0.153756 12 C s + 112 -0.188024 13 O py 58 0.181222 7 C py + 85 0.180921 10 O py 94 -0.164907 11 C py + 101 -0.153756 12 C s Vector 26 Occ=2.000000D+00 E=-7.344959D-01 MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206217 11 C py 85 -0.197702 10 O py - 13 -0.170434 2 C py 22 0.166828 3 C py + 94 -0.206217 11 C py 85 0.197702 10 O py + 13 0.170434 2 C py 22 -0.166828 3 C py Vector 27 Occ=2.000000D+00 E=-7.186916D-01 MO Center= -7.9D-01, -3.2D-01, -1.4D-03, r^2= 6.3D+00 @@ -19233,8 +19240,8 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.209045 8 O px 31 0.171863 4 C py - 111 -0.171900 13 O px 30 -0.162484 4 C px - 22 0.157679 3 C py 51 -0.155289 6 C s + 111 -0.171900 13 O px 30 -0.162485 4 C px + 22 0.157680 3 C py 51 -0.155289 6 C s 94 -0.150002 11 C py Vector 32 Occ=2.000000D+00 E=-6.479859D-01 @@ -19249,7 +19256,7 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.208379 1 C px 12 0.207878 2 C px - 39 0.169583 5 C px 57 -0.152202 7 C px + 39 0.169584 5 C px 57 -0.152202 7 C px Vector 34 Occ=2.000000D+00 E=-6.258236D-01 MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 @@ -19267,11 +19274,11 @@ aspirin 88 0.185368 10 O px 93 -0.184039 11 C px 70 0.168840 8 O px 85 0.168865 10 O py - Vector 36 Occ=2.000000D+00 E=-5.853348D-01 + Vector 36 Occ=2.000000D+00 E=-5.853349D-01 MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.297996 9 O pz 41 0.271931 5 C pz + 77 0.297996 9 O pz 41 0.271930 5 C pz 113 0.254345 13 O pz 104 -0.216728 12 C pz 117 0.190943 13 O pz 81 0.180066 9 O pz @@ -19287,10 +19294,10 @@ aspirin MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300881 13 O px 39 -0.281281 5 C px - 115 0.216219 13 O px 21 -0.199146 3 C px - 30 0.184608 4 C px 43 -0.171902 5 C px - 3 0.166441 1 C px 128 0.160388 19 H s + 111 -0.300881 13 O px 39 0.281281 5 C px + 115 -0.216219 13 O px 21 0.199146 3 C px + 30 -0.184608 4 C px 43 0.171902 5 C px + 3 -0.166441 1 C px 128 -0.160388 19 H s Vector 39 Occ=2.000000D+00 E=-5.385988D-01 MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 @@ -19305,8 +19312,8 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.226566 9 O px 30 -0.205549 4 C px - 57 -0.203750 7 C px 3 -0.189835 1 C px - 21 0.190156 3 C px 12 0.163907 2 C px + 57 -0.203750 7 C px 3 -0.189836 1 C px + 21 0.190156 3 C px 12 0.163906 2 C px 79 0.160228 9 O px Vector 41 Occ=2.000000D+00 E=-5.195046D-01 @@ -19329,9 +19336,9 @@ aspirin MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.310372 13 O px 75 -0.308696 9 O px + 111 0.310373 13 O px 75 -0.308696 9 O px 67 0.300453 8 O py 115 0.264156 13 O px - 79 -0.238566 9 O px 71 0.216405 8 O py + 79 -0.238566 9 O px 71 0.216404 8 O py 86 -0.187726 10 O pz 51 0.174864 6 C s 90 -0.159144 10 O pz @@ -19351,7 +19358,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 76 0.526426 9 O py 80 0.380258 9 O py 114 0.186591 13 O s 117 0.183266 13 O pz - 113 0.177823 13 O pz 40 0.158035 5 C py + 113 0.177823 13 O pz 40 0.158036 5 C py 42 -0.152757 5 C s Vector 46 Occ=2.000000D+00 E=-3.657260D-01 @@ -19369,7 +19376,7 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 23 0.295702 3 C pz 59 -0.294541 7 C pz 27 0.252537 3 C pz 14 -0.241208 2 C pz - 5 0.228588 1 C pz 63 -0.216620 7 C pz + 5 0.228589 1 C pz 63 -0.216620 7 C pz 18 -0.207727 2 C pz 9 0.192769 1 C pz 113 0.151751 13 O pz @@ -19390,26 +19397,26 @@ aspirin 9 0.501710 1 C pz 18 0.487696 2 C pz 27 -0.478052 3 C pz 63 -0.457923 7 C pz 59 -0.303817 7 C pz 5 0.271499 1 C pz - 14 0.263567 2 C pz 23 -0.254273 3 C pz + 14 0.263567 2 C pz 23 -0.254272 3 C pz 105 0.151264 12 C s Vector 50 Occ=0.000000D+00 E= 1.698348D-01 MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.577060 12 C px 129 0.536990 19 H s + 106 0.577061 12 C px 129 0.536990 19 H s 133 -0.492213 21 H s 102 0.485618 12 C px 79 -0.450861 9 O px 75 -0.337068 9 O px 43 0.313489 5 C px 61 -0.287205 7 C px 15 0.266053 2 C s 51 -0.248510 6 C s - Vector 51 Occ=0.000000D+00 E= 2.118209D-01 + Vector 51 Occ=0.000000D+00 E= 2.118210D-01 MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.384897 14 H s 87 -0.855658 10 O s - 42 -0.664534 5 C s 129 0.543135 19 H s - 96 0.494304 11 C s 52 0.471018 6 C px + 119 1.384896 14 H s 87 -0.855658 10 O s + 42 -0.664533 5 C s 129 0.543134 19 H s + 96 0.494305 11 C s 52 0.471018 6 C px 88 0.453936 10 O px 60 -0.435672 7 C s 133 0.365360 21 H s 33 -0.335574 4 C s @@ -19427,31 +19434,31 @@ aspirin MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.197967 18 H s 33 -1.002177 4 C s + 127 1.197966 18 H s 33 -1.002177 4 C s 125 0.964417 17 H s 123 0.911131 16 H s - 24 -0.833504 3 C s 15 -0.605280 2 C s - 42 0.601124 5 C s 121 0.548279 15 H s - 34 -0.498040 4 C px 6 -0.464212 1 C s + 24 -0.833504 3 C s 15 -0.605281 2 C s + 42 0.601123 5 C s 121 0.548279 15 H s + 34 -0.498040 4 C px 6 -0.464213 1 C s Vector 54 Occ=0.000000D+00 E= 2.565600D-01 MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 2.360760 5 C s 133 -1.369348 21 H s - 131 -0.989566 20 H s 129 -0.909340 19 H s - 119 0.579879 14 H s 105 -0.516313 12 C s - 123 -0.466047 16 H s 44 0.368519 5 C py - 16 0.341634 2 C px 114 0.325338 13 O s + 131 -0.989565 20 H s 129 -0.909341 19 H s + 119 0.579878 14 H s 105 -0.516313 12 C s + 123 -0.466048 16 H s 44 0.368519 5 C py + 16 0.341635 2 C px 114 0.325338 13 O s Vector 55 Occ=0.000000D+00 E= 2.853121D-01 MO Center= 1.1D+00, -1.2D+00, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.391914 17 H s 123 -1.370017 16 H s - 24 -1.304099 3 C s 15 0.881886 2 C s - 131 0.863401 20 H s 121 0.858611 15 H s - 26 0.660871 3 C py 16 0.622366 2 C px - 17 0.550971 2 C py 7 0.527883 1 C px + 125 -1.391914 17 H s 123 1.370017 16 H s + 24 1.304099 3 C s 15 -0.881886 2 C s + 131 -0.863402 20 H s 121 -0.858611 15 H s + 26 -0.660871 3 C py 16 -0.622366 2 C px + 17 -0.550971 2 C py 7 -0.527883 1 C px Vector 56 Occ=0.000000D+00 E= 2.953681D-01 MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 @@ -19467,48 +19474,48 @@ aspirin MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.935205 18 H s 123 -1.619602 16 H s - 6 1.434090 1 C s 34 -1.367926 4 C px - 16 1.240665 2 C px 33 -0.870915 4 C s - 60 0.735534 7 C s 35 0.601191 4 C py - 51 -0.590594 6 C s 131 -0.573270 20 H s + 127 1.935206 18 H s 123 -1.619602 16 H s + 6 1.434090 1 C s 34 -1.367928 4 C px + 16 1.240666 2 C px 33 -0.870915 4 C s + 60 0.735535 7 C s 35 0.601192 4 C py + 51 -0.590594 6 C s 131 -0.573269 20 H s Vector 58 Occ=0.000000D+00 E= 3.202770D-01 MO Center= 3.2D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.341744 17 H s 26 1.157682 3 C py - 121 -1.139379 15 H s 43 -1.006226 5 C px - 129 -0.973009 19 H s 133 0.975195 21 H s - 7 -0.857851 1 C px 15 0.801572 2 C s - 62 0.801253 7 C py 16 -0.779516 2 C px + 125 1.341742 17 H s 26 1.157680 3 C py + 121 -1.139379 15 H s 43 -1.006227 5 C px + 129 -0.973010 19 H s 133 0.975197 21 H s + 7 -0.857850 1 C px 15 0.801574 2 C s + 62 0.801252 7 C py 16 -0.779512 2 C px Vector 59 Occ=0.000000D+00 E= 3.305999D-01 MO Center= 8.1D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.401513 15 H s 129 -1.307224 19 H s - 125 -1.142151 17 H s 43 -1.117965 5 C px - 133 1.086275 21 H s 26 -1.070206 3 C py - 7 1.028147 1 C px 60 0.747144 7 C s - 51 -0.711390 6 C s 52 -0.706495 6 C px + 121 1.401513 15 H s 129 -1.307223 19 H s + 125 -1.142152 17 H s 43 -1.117964 5 C px + 133 1.086275 21 H s 26 -1.070207 3 C py + 7 1.028148 1 C px 60 0.747144 7 C s + 51 -0.711391 6 C s 52 -0.706495 6 C px Vector 60 Occ=0.000000D+00 E= 3.512409D-01 MO Center= 3.4D-01, 3.9D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 1.703430 12 C s 44 1.062419 5 C py - 15 -0.903463 2 C s 114 -0.866263 13 O s - 121 0.807658 15 H s 131 -0.584791 20 H s + 15 -0.903464 2 C s 114 -0.866263 13 O s + 121 0.807659 15 H s 131 -0.584791 20 H s 8 0.526979 1 C py 35 0.520437 4 C py - 9 -0.506792 1 C pz 60 0.486656 7 C s + 9 -0.506792 1 C pz 60 0.486657 7 C s Vector 61 Occ=0.000000D+00 E= 3.719388D-01 MO Center= 3.7D-01, -9.5D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.651970 1 C py 62 0.652320 7 C py - 121 0.653127 15 H s 54 -0.633765 6 C pz + 121 0.653128 15 H s 54 -0.633765 6 C pz 114 -0.607032 13 O s 24 0.595747 3 C s 15 -0.572777 2 C s 35 0.529916 4 C py 96 -0.510608 11 C s 18 -0.461844 2 C pz @@ -19517,39 +19524,39 @@ aspirin MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.193879 12 C s 42 -2.003268 5 C s - 44 1.634994 5 C py 107 1.492214 12 C py - 45 -1.004746 5 C pz 33 -0.704755 4 C s - 108 -0.708264 12 C pz 96 0.660377 11 C s - 17 -0.539442 2 C py 16 0.452415 2 C px + 105 -2.193879 12 C s 42 2.003269 5 C s + 44 -1.634995 5 C py 107 -1.492215 12 C py + 45 1.004746 5 C pz 33 0.704755 4 C s + 108 0.708263 12 C pz 96 -0.660377 11 C s + 17 0.539442 2 C py 16 -0.452414 2 C px Vector 63 Occ=0.000000D+00 E= 4.212013D-01 MO Center= 4.3D-01, -1.2D+00, -7.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.849258 7 C s 33 -1.766738 4 C s - 24 1.665345 3 C s 26 1.266055 3 C py - 34 1.141258 4 C px 96 1.092749 11 C s - 51 -1.022142 6 C s 69 -1.000978 8 O s - 15 -0.986853 2 C s 17 -0.942412 2 C py + 60 1.849258 7 C s 33 -1.766739 4 C s + 24 1.665346 3 C s 26 1.266055 3 C py + 34 1.141258 4 C px 96 1.092748 11 C s + 51 -1.022142 6 C s 69 -1.000977 8 O s + 15 -0.986854 2 C s 17 -0.942413 2 C py Vector 64 Occ=0.000000D+00 E= 4.294272D-01 MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.129793 11 C s 6 1.586519 1 C s - 60 -1.353205 7 C s 52 1.096964 6 C px - 25 0.891191 3 C px 33 -0.861410 4 C s + 96 2.129794 11 C s 6 1.586518 1 C s + 60 -1.353207 7 C s 52 1.096965 6 C px + 25 0.891190 3 C px 33 -0.861410 4 C s 87 -0.764117 10 O s 89 0.760974 10 O py - 62 0.742863 7 C py 15 0.710974 2 C s + 62 0.742864 7 C py 15 0.710975 2 C s Vector 65 Occ=0.000000D+00 E= 4.577464D-01 MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.881411 11 C s 33 1.702617 4 C s - 6 -1.474731 1 C s 69 -1.336753 8 O s - 25 -1.292331 3 C px 97 -1.048740 11 C px + 96 1.881410 11 C s 33 1.702617 4 C s + 6 -1.474732 1 C s 69 -1.336753 8 O s + 25 -1.292331 3 C px 97 -1.048739 11 C px 34 -1.029174 4 C px 17 0.901919 2 C py 53 -0.857151 6 C py 78 -0.808873 9 O s @@ -19557,45 +19564,45 @@ aspirin MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.714508 9 O s 60 -1.680197 7 C s - 108 -1.682645 12 C pz 96 1.198809 11 C s - 33 1.114617 4 C s 105 -1.097447 12 C s - 42 -1.052763 5 C s 107 1.040985 12 C py - 8 0.915522 1 C py 16 -0.834435 2 C px + 78 -1.714508 9 O s 60 1.680197 7 C s + 108 1.682644 12 C pz 96 -1.198809 11 C s + 33 -1.114616 4 C s 105 1.097447 12 C s + 42 1.052762 5 C s 107 -1.040985 12 C py + 8 -0.915522 1 C py 16 0.834436 2 C px Vector 67 Occ=0.000000D+00 E= 4.985366D-01 MO Center= 1.1D+00, -1.6D+00, -2.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.457478 3 C s 15 -2.411674 2 C s - 35 2.042947 4 C py 7 -1.546816 1 C px - 17 1.471703 2 C py 6 -1.178085 1 C s - 52 1.181916 6 C px 97 1.108873 11 C px - 33 1.068856 4 C s 26 0.928779 3 C py + 24 -2.457511 3 C s 15 2.411636 2 C s + 35 -2.042936 4 C py 7 1.546830 1 C px + 17 -1.471710 2 C py 6 1.178045 1 C s + 52 -1.181896 6 C px 97 -1.108835 11 C px + 33 -1.068851 4 C s 26 -0.928789 3 C py Vector 68 Occ=0.000000D+00 E= 4.988976D-01 MO Center= 4.3D-02, -1.9D-01, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.053941 6 C py 8 1.930478 1 C py - 60 -1.547940 7 C s 108 1.437585 12 C pz - 6 1.265611 1 C s 15 1.238773 2 C s - 97 -1.203871 11 C px 51 -1.165683 6 C s - 78 -1.132935 9 O s 24 1.043694 3 C s + 53 2.053945 6 C py 8 1.930476 1 C py + 60 -1.547920 7 C s 108 1.437566 12 C pz + 6 1.265647 1 C s 15 1.238847 2 C s + 97 -1.203905 11 C px 51 -1.165683 6 C s + 78 -1.132921 9 O s 24 1.043617 3 C s Vector 69 Occ=0.000000D+00 E= 5.390252D-01 MO Center= 2.9D-01, 2.4D-01, -4.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.592823 7 C s 51 2.248494 6 C s - 17 -1.560524 2 C py 108 1.443904 12 C pz - 98 1.380905 11 C py 6 -1.317188 1 C s - 116 1.140730 13 O py 8 -1.121756 1 C py - 53 -1.068669 6 C py 107 1.054638 12 C py + 60 2.592823 7 C s 51 2.248495 6 C s + 17 -1.560524 2 C py 108 1.443905 12 C pz + 98 1.380905 11 C py 6 -1.317190 1 C s + 116 1.140730 13 O py 8 -1.121757 1 C py + 53 -1.068670 6 C py 107 1.054638 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -19608,13 +19615,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01869139 y = -0.01575622 z = 0.08599406 + x = -0.01869184 y = -0.01575637 z = 0.08599407 moments of inertia (a.u.) ------------------ - 2437.522813880887 64.507455717390 46.641319516835 - 64.507455717390 1558.435682040143 -53.560775087432 - 46.641319516835 -53.560775087432 3622.151688939622 + 2437.522801630758 64.507069478524 46.641483193929 + 64.507069478524 1558.435878148682 -53.560692646984 + 46.641483193929 -53.560692646984 3622.151835366888 Mulliken analysis of the total density -------------------------------------- @@ -19650,22 +19657,22 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 94.000000 - 1 1 0 0 0.768531 0.000000 2.031674 - 1 0 1 0 0.247333 0.000000 1.157582 - 1 0 0 1 -0.884117 0.000000 6.288432 + 1 1 0 0 0.768531 0.000000 2.031635 + 1 0 1 0 0.247334 0.000000 1.157569 + 1 0 0 1 -0.884117 0.000000 6.288433 - 2 2 0 0 -53.285359 0.000000 737.685024 - 2 1 1 0 -7.395455 0.000000 -46.484302 - 2 1 0 1 -0.252463 0.000000 -27.775704 - 2 0 2 0 -44.835398 0.000000 1260.327550 - 2 0 1 1 -3.621358 0.000000 14.800282 - 2 0 0 2 -62.305360 0.000000 98.658238 + 2 2 0 0 -53.285352 0.000000 737.685129 + 2 1 1 0 -7.395450 0.000000 -46.484075 + 2 1 0 1 -0.252458 0.000000 -27.775791 + 2 0 2 0 -44.835403 0.000000 1260.327531 + 2 0 1 1 -3.621357 0.000000 14.800239 + 2 0 0 2 -62.305360 0.000000 98.658248 Parallel integral file used 513 records with 0 large values Line search: - step= 1.00 grad=-3.4D-06 hess= 1.7D-06 energy= -644.675696 mode=accept + step= 1.00 grad=-3.4D-06 hess= 1.8D-06 energy= -644.675696 mode=accept new step= 1.00 predicted energy= -644.675696 -------- @@ -19680,27 +19687,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32989550 -2.30338081 0.18249167 - 2 C 6.0000 1.96697272 -0.86229058 -0.34436411 - 3 C 6.0000 0.88947580 -2.95132772 0.14721996 - 4 C 6.0000 2.04198312 -2.22601420 -0.12042499 - 5 C 6.0000 0.43415075 3.44771619 -0.30232367 - 6 C 6.0000 -0.42816163 -0.92946085 -0.04428016 - 7 C 6.0000 0.74338178 -0.22031417 -0.30236521 - 8 O 8.0000 -2.78734630 -1.01996899 0.22267079 - 9 O 8.0000 0.50533378 1.86998085 1.52160696 - 10 O 8.0000 -1.88710937 0.96818565 -0.20901223 - 11 C 6.0000 -1.78877659 -0.36041640 0.00763941 - 12 C 6.0000 0.54718531 2.11189718 0.34185238 - 13 O 8.0000 0.74882597 1.13698737 -0.59906772 - 14 H 1.0000 -2.78744042 1.27931794 -0.14489025 - 15 H 1.0000 -1.23078051 -2.84546803 0.38408313 - 16 H 1.0000 2.84182271 -0.28268295 -0.55584945 - 17 H 1.0000 0.94096047 -4.00679596 0.32493056 - 18 H 1.0000 2.99455369 -2.71736860 -0.15333642 - 19 H 1.0000 -0.39621675 3.43909973 -0.99459194 - 20 H 1.0000 0.28412528 4.20383134 0.45100248 - 21 H 1.0000 1.33256377 3.66270192 -0.86590696 + 1 C 6.0000 -0.32989550 -2.30338085 0.18249171 + 2 C 6.0000 1.96697242 -0.86229017 -0.34436423 + 3 C 6.0000 0.88947592 -2.95132753 0.14721998 + 4 C 6.0000 2.04198308 -2.22601376 -0.12042504 + 5 C 6.0000 0.43415183 3.44771638 -0.30232363 + 6 C 6.0000 -0.42816188 -0.92946091 -0.04428018 + 7 C 6.0000 0.74338136 -0.22031405 -0.30236534 + 8 O 8.0000 -2.78734633 -1.01996999 0.22267135 + 9 O 8.0000 0.50533292 1.86998081 1.52160686 + 10 O 8.0000 -1.88711041 0.96818507 -0.20901234 + 11 C 6.0000 -1.78877699 -0.36041689 0.00763959 + 12 C 6.0000 0.54718509 2.11189720 0.34185232 + 13 O 8.0000 0.74882532 1.13698745 -0.59906791 + 14 H 1.0000 -2.78744163 1.27931682 -0.14489046 + 15 H 1.0000 -1.23078039 -2.84546824 0.38408327 + 16 H 1.0000 2.84182226 -0.28268235 -0.55584968 + 17 H 1.0000 0.94096082 -4.00679574 0.32493068 + 18 H 1.0000 2.99455372 -2.71736801 -0.15333649 + 19 H 1.0000 -0.39621544 3.43910069 -0.99459217 + 20 H 1.0000 0.28412673 4.20383159 0.45100256 + 21 H 1.0000 1.33256519 3.66270139 -0.86590662 Atomic Mass ----------- @@ -19710,13 +19717,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.5177190429 + Effective nuclear repulsion energy (a.u.) 786.5177068125 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.0316735480 1.1575820476 6.2884322395 + 2.0316354505 1.1575690655 6.2884334826 NWChem SCF Module ----------------- @@ -19733,8 +19740,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -19751,7 +19758,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The SCF is already converged - Total SCF energy = -644.675696457803 + Total SCF energy = -644.675696457825 NWChem Gradients Module ----------------------- @@ -19769,38 +19776,38 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z 1 C -0.623412 -4.352759 0.344859 -0.000031 -0.000010 0.000006 - 2 C 3.717039 -1.629493 -0.650754 -0.000013 -0.000040 0.000009 - 3 C 1.680866 -5.577201 0.278205 0.000005 0.000036 -0.000029 - 4 C 3.858789 -4.206557 -0.227570 -0.000001 0.000034 0.000016 - 5 C 0.820426 6.515239 -0.571309 0.000043 0.000009 0.000030 - 6 C -0.809108 -1.756426 -0.083677 -0.000042 -0.000007 0.000105 - 7 C 1.404788 -0.416333 -0.571387 0.000042 -0.000022 -0.000120 - 8 O -5.267321 -1.927462 0.420787 0.000015 0.000013 -0.000069 - 9 O 0.954942 3.533751 2.875420 0.000088 -0.000002 -0.000035 - 10 O -3.566120 1.829606 -0.394976 -0.000004 -0.000041 0.000071 - 11 C -3.380298 -0.681088 0.014436 0.000018 -0.000005 -0.000033 + 2 C 3.717039 -1.629492 -0.650754 -0.000013 -0.000040 0.000009 + 3 C 1.680866 -5.577200 0.278205 0.000005 0.000036 -0.000029 + 4 C 3.858789 -4.206556 -0.227570 -0.000001 0.000034 0.000016 + 5 C 0.820428 6.515239 -0.571309 0.000043 0.000009 0.000030 + 6 C -0.809109 -1.756426 -0.083677 -0.000042 -0.000007 0.000105 + 7 C 1.404787 -0.416333 -0.571388 0.000042 -0.000022 -0.000120 + 8 O -5.267321 -1.927464 0.420788 0.000015 0.000013 -0.000069 + 9 O 0.954941 3.533751 2.875420 0.000088 -0.000002 -0.000034 + 10 O -3.566122 1.829604 -0.394976 -0.000004 -0.000041 0.000071 + 11 C -3.380298 -0.681089 0.014437 0.000018 -0.000005 -0.000033 12 C 1.034030 3.990907 0.646007 -0.000054 0.000015 0.000051 - 13 O 1.415076 2.148595 -1.132074 -0.000078 0.000004 0.000047 - 14 H -5.267499 2.417560 -0.273803 -0.000015 0.000001 -0.000017 + 13 O 1.415075 2.148595 -1.132074 -0.000078 0.000004 0.000047 + 14 H -5.267501 2.417558 -0.273803 -0.000015 0.000001 -0.000017 15 H -2.325838 -5.377155 0.725812 0.000021 0.000004 0.000014 - 16 H 5.370266 -0.534193 -1.050403 0.000004 -0.000004 -0.000021 - 17 H 1.778157 -7.571746 0.614030 0.000001 0.000004 0.000028 - 18 H 5.658886 -5.135082 -0.289764 -0.000004 -0.000005 -0.000014 - 19 H -0.748741 6.498956 -1.879506 0.000013 -0.000006 -0.000042 - 20 H 0.536919 7.944089 0.852271 -0.000051 -0.000006 -0.000038 - 21 H 2.518180 6.921503 -1.636327 0.000043 0.000027 0.000042 + 16 H 5.370265 -0.534192 -1.050404 0.000004 -0.000004 -0.000021 + 17 H 1.778158 -7.571746 0.614030 0.000001 0.000004 0.000028 + 18 H 5.658886 -5.135081 -0.289764 -0.000004 -0.000005 -0.000014 + 19 H -0.748739 6.498958 -1.879507 0.000013 -0.000006 -0.000042 + 20 H 0.536922 7.944090 0.852271 -0.000051 -0.000006 -0.000038 + 21 H 2.518183 6.921502 -1.636326 0.000043 0.000027 0.000042 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.24 | + | CPU | 0.07 | 12.78 | ---------------------------------------- - | WALL | 0.09 | 15.24 | + | WALL | 0.07 | 12.79 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -644.67569646 -1.6D-06 0.00005 0.00002 0.00331 0.00889 1267.5 +@ 13 -644.67569646 -1.7D-06 0.00005 0.00002 0.00335 0.00900 600.6 ok ok @@ -19836,32 +19843,32 @@ rate(mb/s): 0.00e+00 0.00e+00 22 Bend 1 3 4 119.52958 0.00002 23 Bend 1 3 17 120.01486 -0.00001 24 Bend 1 6 7 118.14746 -0.00002 - 25 Bend 1 6 11 116.02077 -0.00002 + 25 Bend 1 6 11 116.02076 -0.00002 26 Bend 2 4 3 120.07722 0.00001 - 27 Bend 2 4 18 119.64784 -0.00000 - 28 Bend 2 7 6 120.89123 -0.00002 - 29 Bend 2 7 13 116.34115 -0.00002 + 27 Bend 2 4 18 119.64785 -0.00000 + 28 Bend 2 7 6 120.89124 -0.00002 + 29 Bend 2 7 13 116.34114 -0.00002 30 Bend 3 1 6 121.31033 -0.00001 31 Bend 3 1 15 120.67380 -0.00000 32 Bend 3 4 18 120.27486 -0.00001 - 33 Bend 4 2 7 120.04180 0.00001 - 34 Bend 4 2 16 121.40972 -0.00001 + 33 Bend 4 2 7 120.04179 0.00001 + 34 Bend 4 2 16 121.40973 -0.00001 35 Bend 4 3 17 120.45554 -0.00001 36 Bend 5 12 9 126.99104 0.00002 - 37 Bend 5 12 13 110.66424 -0.00001 + 37 Bend 5 12 13 110.66423 -0.00001 38 Bend 6 1 15 118.01578 0.00001 39 Bend 6 7 13 122.68193 0.00004 - 40 Bend 6 11 8 123.65957 -0.00001 - 41 Bend 6 11 10 116.17325 0.00002 + 40 Bend 6 11 8 123.65956 -0.00001 + 41 Bend 6 11 10 116.17326 0.00002 42 Bend 7 2 16 118.54808 -0.00000 43 Bend 7 6 11 125.83114 0.00003 44 Bend 7 13 12 123.23083 0.00003 - 45 Bend 8 11 10 120.16588 -0.00002 - 46 Bend 9 12 13 122.32458 -0.00001 - 47 Bend 11 10 14 112.25340 -0.00000 + 45 Bend 8 11 10 120.16589 -0.00002 + 46 Bend 9 12 13 122.32459 -0.00001 + 47 Bend 11 10 14 112.25339 -0.00000 48 Bend 12 5 19 109.18042 0.00000 49 Bend 12 5 20 109.75021 0.00002 - 50 Bend 12 5 21 109.93199 -0.00001 + 50 Bend 12 5 21 109.93198 -0.00001 51 Bend 19 5 20 110.25655 -0.00001 52 Bend 19 5 21 107.80412 0.00000 53 Bend 20 5 21 109.88918 -0.00001 @@ -19869,38 +19876,38 @@ rate(mb/s): 0.00e+00 0.00e+00 55 Torsion 1 3 4 18 -179.83292 0.00001 56 Torsion 1 6 7 2 0.57062 0.00001 57 Torsion 1 6 7 13 177.08024 0.00001 - 58 Torsion 1 6 11 8 -0.52016 -0.00003 - 59 Torsion 1 6 11 10 179.89460 -0.00002 + 58 Torsion 1 6 11 8 -0.52015 -0.00003 + 59 Torsion 1 6 11 10 179.89462 -0.00002 60 Torsion 2 4 3 17 -179.78323 0.00001 - 61 Torsion 2 7 6 11 -179.12640 0.00002 - 62 Torsion 2 7 13 12 -108.55187 0.00001 + 61 Torsion 2 7 6 11 -179.12641 0.00002 + 62 Torsion 2 7 13 12 -108.55184 0.00001 63 Torsion 3 1 6 7 -0.32618 0.00000 64 Torsion 3 1 6 11 179.40048 -0.00001 65 Torsion 3 4 2 7 -0.02847 0.00000 66 Torsion 3 4 2 16 -179.79424 0.00000 - 67 Torsion 4 2 7 6 -0.40064 -0.00001 - 68 Torsion 4 2 7 13 -177.12270 -0.00001 + 67 Torsion 4 2 7 6 -0.40063 -0.00001 + 68 Torsion 4 2 7 13 -177.12271 -0.00001 69 Torsion 4 3 1 6 -0.08860 -0.00001 70 Torsion 4 3 1 15 179.80141 -0.00000 - 71 Torsion 5 12 13 7 -172.64275 -0.00003 - 72 Torsion 6 1 3 17 179.96434 -0.00001 - 73 Torsion 6 7 2 16 179.37180 -0.00001 - 74 Torsion 6 7 13 12 74.79025 0.00000 - 75 Torsion 6 11 10 14 -178.82002 -0.00001 - 76 Torsion 7 2 4 18 -179.92624 0.00000 + 71 Torsion 5 12 13 7 -172.64282 -0.00003 + 72 Torsion 6 1 3 17 179.96433 -0.00001 + 73 Torsion 6 7 2 16 179.37179 -0.00001 + 74 Torsion 6 7 13 12 74.79027 0.00000 + 75 Torsion 6 11 10 14 -178.82004 -0.00001 + 76 Torsion 7 2 4 18 -179.92625 0.00000 77 Torsion 7 6 1 15 179.78097 -0.00000 - 78 Torsion 7 6 11 8 179.18256 -0.00004 - 79 Torsion 7 6 11 10 -0.40267 -0.00003 - 80 Torsion 7 13 12 9 8.88421 -0.00002 - 81 Torsion 8 11 10 14 1.57928 -0.00000 + 78 Torsion 7 6 11 8 179.18258 -0.00004 + 79 Torsion 7 6 11 10 -0.40265 -0.00003 + 80 Torsion 7 13 12 9 8.88414 -0.00002 + 81 Torsion 8 11 10 14 1.57927 -0.00000 82 Torsion 9 12 5 19 -122.10497 -0.00003 - 83 Torsion 9 12 5 20 -1.14905 -0.00003 + 83 Torsion 9 12 5 20 -1.14904 -0.00003 84 Torsion 9 12 5 21 119.82803 -0.00003 - 85 Torsion 11 6 1 15 -0.49237 -0.00002 + 85 Torsion 11 6 1 15 -0.49236 -0.00002 86 Torsion 11 6 7 13 -2.61679 0.00002 - 87 Torsion 13 7 2 16 2.64973 -0.00001 + 87 Torsion 13 7 2 16 2.64972 -0.00001 88 Torsion 13 12 5 19 59.51053 -0.00002 - 89 Torsion 13 12 5 20 -179.53355 -0.00002 + 89 Torsion 13 12 5 20 -179.53354 -0.00002 90 Torsion 13 12 5 21 -58.55647 -0.00002 91 Torsion 15 1 3 17 -0.14565 -0.00000 92 Torsion 16 2 4 18 0.30798 -0.00000 @@ -19921,8 +19928,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -19937,7 +19944,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1267.7s + Forming initial guess at 600.8s Loading old vectors from job with title : @@ -19945,7 +19952,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1267.7s + Starting SCF solution at 600.8s @@ -19958,10 +19965,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12938 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -19969,20 +19976,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756943818 2.92D-03 3.53D-04 565.1 - 2 -644.6756968489 3.58D-04 6.79D-05 568.0 - 3 -644.6756968546 2.55D-06 8.09D-07 569.2 + 1 -644.6756943906 2.90D-03 3.52D-04 512.2 + 2 -644.6756968484 3.58D-04 6.79D-05 514.9 + 3 -644.6756968540 2.54D-06 8.05D-07 516.1 Final RHF results ------------------ - Total SCF energy = -644.675696854558 - One-electron energy = -2441.872349578086 - Two-electron energy = 1010.654804998714 - Nuclear repulsion energy = 786.541847724814 + Total SCF energy = -644.675696854040 + One-electron energy = -2441.872122633308 + Two-electron energy = 1010.654692782241 + Nuclear repulsion energy = 786.541732997027 - Time for solution = 13.4s + Time for solution = 12.7s Final eigenvalues @@ -20054,35 +20061,35 @@ aspirin MO Center= -1.4D+00, 5.0D-01, -9.1D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.326723 10 O s 83 0.289066 10 O s - 114 0.225011 13 O s 92 0.208338 11 C s - 65 0.202978 8 O s 69 0.197666 8 O s - 110 0.175072 13 O s + 87 0.326726 10 O s 83 0.289069 10 O s + 114 0.225004 13 O s 92 0.208341 11 C s + 65 0.202981 8 O s 69 0.197669 8 O s + 110 0.175066 13 O s Vector 15 Occ=2.000000D+00 E=-1.487489D+00 MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.339494 13 O s 110 0.281983 13 O s - 78 0.215055 9 O s 74 0.208532 9 O s - 101 0.201076 12 C s 87 -0.194382 10 O s - 83 -0.170449 10 O s + 114 0.339498 13 O s 110 0.281986 13 O s + 78 0.215058 9 O s 74 0.208535 9 O s + 101 0.201079 12 C s 87 -0.194376 10 O s + 83 -0.170444 10 O s Vector 16 Occ=2.000000D+00 E=-1.391512D+00 MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371465 9 O s 114 0.372203 13 O s - 74 -0.352887 9 O s 110 0.271903 13 O s - 104 -0.212414 12 C pz 73 0.161541 9 O s + 78 0.371464 9 O s 114 -0.372204 13 O s + 74 0.352886 9 O s 110 -0.271904 13 O s + 104 0.212414 12 C pz 73 -0.161541 9 O s Vector 17 Occ=2.000000D+00 E=-1.382688D+00 MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395266 8 O s 87 -0.380652 10 O s - 65 0.344263 8 O s 83 -0.300903 10 O s - 94 -0.180857 11 C py 64 -0.159786 8 O s + 69 0.395265 8 O s 87 -0.380653 10 O s + 65 0.344262 8 O s 83 -0.300903 10 O s + 94 -0.180858 11 C py 64 -0.159785 8 O s Vector 18 Occ=2.000000D+00 E=-1.191584D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 @@ -20096,17 +20103,17 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236831 4 C s 47 0.237399 6 C s - 33 -0.159505 4 C s 20 -0.156857 3 C s - 51 0.156201 6 C s + 29 0.236831 4 C s 47 -0.237400 6 C s + 33 0.159505 4 C s 20 0.156856 3 C s + 51 -0.156202 6 C s Vector 20 Occ=2.000000D+00 E=-1.064545D+00 MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200397 1 C s 11 -0.187570 2 C s + 2 0.200396 1 C s 11 -0.187569 2 C s 38 0.181946 5 C s 42 0.174819 5 C s - 56 -0.163187 7 C s + 56 -0.163188 7 C s Vector 21 Occ=2.000000D+00 E=-1.022158D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 @@ -20120,69 +20127,69 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.218980 11 C s 29 0.188656 4 C s - 85 -0.162061 10 O py 33 0.159134 4 C s + 85 -0.162060 10 O py 33 0.159134 4 C s 84 0.153830 10 O px - Vector 23 Occ=2.000000D+00 E=-8.775160D-01 + Vector 23 Occ=2.000000D+00 E=-8.775159D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.244022 13 O py 20 -0.171147 3 C s + 112 0.244021 13 O py 20 -0.171147 3 C s 116 0.153507 13 O py 49 -0.150061 6 C py Vector 24 Occ=2.000000D+00 E=-8.371901D-01 MO Center= -5.6D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215474 7 C px 85 -0.206227 10 O py - 48 -0.160313 6 C px 92 0.156112 11 C s + 57 0.215474 7 C px 85 -0.206226 10 O py + 48 -0.160314 6 C px 92 0.156112 11 C s Vector 25 Occ=2.000000D+00 E=-8.044757D-01 MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188036 13 O py 58 -0.181224 7 C py - 85 -0.180916 10 O py 94 0.164915 11 C py - 101 0.153753 12 C s + 112 -0.188036 13 O py 58 0.181224 7 C py + 85 0.180917 10 O py 94 -0.164915 11 C py + 101 -0.153753 12 C s Vector 26 Occ=2.000000D+00 E=-7.344965D-01 MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206236 11 C py 85 -0.197764 10 O py - 13 -0.170413 2 C py 22 0.166887 3 C py + 94 -0.206236 11 C py 85 0.197764 10 O py + 13 0.170413 2 C py 22 -0.166886 3 C py - Vector 27 Occ=2.000000D+00 E=-7.187205D-01 + Vector 27 Occ=2.000000D+00 E=-7.187203D-01 MO Center= -7.9D-01, -3.2D-01, -1.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.270772 8 O s 84 0.239416 10 O px - 111 -0.184771 13 O px 66 -0.167655 8 O px - 67 -0.158112 8 O py 88 0.153616 10 O px + 69 0.270772 8 O s 84 0.239415 10 O px + 111 -0.184771 13 O px 66 -0.167656 8 O px + 67 -0.158112 8 O py 88 0.153615 10 O px Vector 28 Occ=2.000000D+00 E=-6.993866D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.242773 9 O py 103 0.225619 12 C py - 78 -0.211258 9 O s 77 -0.204896 9 O pz - 41 0.182945 5 C pz 101 0.178162 12 C s - 105 0.173587 12 C s 42 -0.165622 5 C s + 76 0.242772 9 O py 103 0.225618 12 C py + 78 -0.211259 9 O s 77 -0.204897 9 O pz + 41 0.182944 5 C pz 101 0.178162 12 C s + 105 0.173586 12 C s 42 -0.165621 5 C s Vector 29 Occ=2.000000D+00 E=-6.936324D-01 MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.289392 13 O pz 103 -0.188413 12 C py - 117 0.187310 13 O pz 78 -0.180659 9 O s - 77 -0.179662 9 O pz + 113 0.289392 13 O pz 103 -0.188415 12 C py + 117 0.187310 13 O pz 78 -0.180657 9 O s + 77 -0.179661 9 O pz Vector 30 Occ=2.000000D+00 E=-6.751271D-01 MO Center= -2.7D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.203422 10 O px 57 0.179814 7 C px - 111 0.157952 13 O px 67 -0.154209 8 O py + 84 0.203422 10 O px 57 0.179813 7 C px + 111 0.157951 13 O px 67 -0.154209 8 O py 69 0.153611 8 O s 22 0.152231 3 C py Vector 31 Occ=2.000000D+00 E=-6.680839D-01 @@ -20197,63 +20204,63 @@ aspirin MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.399647 10 O pz 90 0.278764 10 O pz + 86 0.399647 10 O pz 90 0.278763 10 O pz 95 0.273851 11 C pz 68 0.227984 8 O pz Vector 33 Occ=2.000000D+00 E=-6.360956D-01 MO Center= 2.5D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.208290 1 C px 12 0.207769 2 C px - 39 0.169546 5 C px 57 -0.152144 7 C px + 3 0.208291 1 C px 12 0.207770 2 C px + 39 0.169545 5 C px 57 -0.152144 7 C px Vector 34 Occ=2.000000D+00 E=-6.258201D-01 MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244971 1 C py 13 0.200753 2 C py - 12 0.189039 2 C px 49 -0.187107 6 C py - 122 0.180693 16 H s 120 -0.155763 15 H s + 4 0.244971 1 C py 13 0.200754 2 C py + 12 0.189038 2 C px 49 -0.187107 6 C py + 122 0.180693 16 H s 120 -0.155762 15 H s Vector 35 Occ=2.000000D+00 E=-5.914096D-01 MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287407 10 O px 66 0.263085 8 O px + 84 0.287408 10 O px 66 0.263085 8 O px 88 0.185380 10 O px 93 -0.183993 11 C px - 70 0.168808 8 O px 85 0.168731 10 O py + 70 0.168809 8 O px 85 0.168731 10 O py Vector 36 Occ=2.000000D+00 E=-5.853324D-01 MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.298064 9 O pz 41 0.271677 5 C pz - 113 0.254452 13 O pz 104 -0.216821 12 C pz - 117 0.191017 13 O pz 81 0.180113 9 O pz + 77 0.298064 9 O pz 41 0.271679 5 C pz + 113 0.254451 13 O pz 104 -0.216820 12 C pz + 117 0.191017 13 O pz 81 0.180112 9 O pz Vector 37 Occ=2.000000D+00 E=-5.766376D-01 MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266353 5 C py 41 0.235875 5 C pz - 130 0.234475 20 H s 22 -0.174344 3 C py - 131 0.170151 20 H s + 40 0.266353 5 C py 41 0.235874 5 C pz + 130 0.234474 20 H s 22 -0.174345 3 C py + 131 0.170150 20 H s - Vector 38 Occ=2.000000D+00 E=-5.619556D-01 + Vector 38 Occ=2.000000D+00 E=-5.619555D-01 MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300959 13 O px 39 -0.281304 5 C px - 115 0.216274 13 O px 21 -0.199110 3 C px - 30 0.184578 4 C px 43 -0.171923 5 C px - 3 0.166408 1 C px 128 0.160533 19 H s + 111 -0.300958 13 O px 39 0.281304 5 C px + 115 -0.216273 13 O px 21 0.199111 3 C px + 30 -0.184578 4 C px 43 0.171923 5 C px + 3 -0.166408 1 C px 128 -0.160532 19 H s - Vector 39 Occ=2.000000D+00 E=-5.385880D-01 + Vector 39 Occ=2.000000D+00 E=-5.385881D-01 MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221550 4 C py 22 -0.203938 3 C py - 4 0.188381 1 C py 13 -0.186239 2 C py + 31 0.221549 4 C py 22 -0.203938 3 C py + 4 0.188381 1 C py 13 -0.186238 2 C py 124 0.162622 17 H s Vector 40 Occ=2.000000D+00 E=-5.223758D-01 @@ -20261,11 +20268,11 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.226520 9 O px 30 -0.205583 4 C px - 57 -0.203749 7 C px 3 -0.189878 1 C px + 57 -0.203749 7 C px 3 -0.189877 1 C px 21 0.190234 3 C px 12 0.163942 2 C px 79 0.160200 9 O px - Vector 41 Occ=2.000000D+00 E=-5.195189D-01 + Vector 41 Occ=2.000000D+00 E=-5.195188D-01 MO Center= 3.7D-01, -7.5D-01, -9.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -20273,41 +20280,41 @@ aspirin 5 -0.179692 1 C pz 117 0.173677 13 O pz 32 -0.169037 4 C pz 90 0.162198 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.872577D-01 + Vector 42 Occ=2.000000D+00 E=-4.872576D-01 MO Center= -1.5D+00, -1.7D-01, 8.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.393474 8 O pz 86 -0.318485 10 O pz - 72 0.301672 8 O pz 90 -0.278959 10 O pz - 111 -0.169685 13 O px 95 0.156234 11 C pz + 68 0.393474 8 O pz 86 -0.318487 10 O pz + 72 0.301672 8 O pz 90 -0.278960 10 O pz + 111 -0.169685 13 O px 95 0.156233 11 C pz Vector 43 Occ=2.000000D+00 E=-4.715327D-01 MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.310175 13 O px 75 -0.308612 9 O px - 67 0.300646 8 O py 115 0.263979 13 O px - 79 -0.238492 9 O px 71 0.216544 8 O py - 86 -0.187829 10 O pz 51 0.174962 6 C s + 111 0.310177 13 O px 75 -0.308613 9 O px + 67 0.300644 8 O py 115 0.263981 13 O px + 79 -0.238493 9 O px 71 0.216542 8 O py + 86 -0.187829 10 O pz 51 0.174961 6 C s 90 -0.159243 10 O pz Vector 44 Occ=2.000000D+00 E=-4.639667D-01 MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.353512 8 O py 66 -0.268419 8 O px - 71 0.255106 8 O py 52 -0.243582 6 C px - 75 0.226343 9 O px 85 0.184528 10 O py - 89 0.185422 10 O py 70 -0.182818 8 O px - 48 -0.174805 6 C px 79 0.171965 9 O px + 67 0.353513 8 O py 66 -0.268420 8 O px + 71 0.255107 8 O py 52 -0.243582 6 C px + 75 0.226340 9 O px 85 0.184529 10 O py + 89 0.185423 10 O py 70 -0.182818 8 O px + 48 -0.174805 6 C px 79 0.171963 9 O px Vector 45 Occ=2.000000D+00 E=-4.543348D-01 MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.526514 9 O py 80 0.380331 9 O py - 114 0.186639 13 O s 117 0.183234 13 O pz - 113 0.177777 13 O pz 40 0.158055 5 C py + 114 0.186639 13 O s 117 0.183235 13 O pz + 113 0.177778 13 O pz 40 0.158055 5 C py 42 -0.152787 5 C s Vector 46 Occ=2.000000D+00 E=-3.657234D-01 @@ -20315,243 +20322,243 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.321857 6 C pz 54 0.290441 6 C pz - 32 -0.283553 4 C pz 36 -0.234555 4 C pz - 14 -0.213800 2 C pz 5 0.183894 1 C pz - 18 -0.176123 2 C pz 68 -0.171734 8 O pz + 32 -0.283552 4 C pz 36 -0.234554 4 C pz + 14 -0.213800 2 C pz 5 0.183895 1 C pz + 18 -0.176124 2 C pz 68 -0.171734 8 O pz Vector 47 Occ=2.000000D+00 E=-3.537409D-01 MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.295704 3 C pz 59 -0.294520 7 C pz - 27 0.252538 3 C pz 14 -0.241281 2 C pz + 27 0.252538 3 C pz 14 -0.241280 2 C pz 5 0.228642 1 C pz 63 -0.216620 7 C pz - 18 -0.207774 2 C pz 9 0.192818 1 C pz + 18 -0.207773 2 C pz 9 0.192818 1 C pz 113 0.151751 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.430240D-02 + Vector 48 Occ=0.000000D+00 E= 7.430248D-02 MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.425908 4 C pz 54 0.380171 6 C pz - 9 -0.310703 1 C pz 63 -0.277571 7 C pz + 36 0.425908 4 C pz 54 0.380172 6 C pz + 9 -0.310702 1 C pz 63 -0.277571 7 C pz 72 -0.266777 8 O pz 95 0.266036 11 C pz - 99 0.267082 11 C pz 32 0.264068 4 C pz - 50 0.217009 6 C pz 68 -0.215041 8 O pz + 99 0.267081 11 C pz 32 0.264068 4 C pz + 50 0.217009 6 C pz 68 -0.215040 8 O pz Vector 49 Occ=0.000000D+00 E= 1.278693D-01 MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.501753 1 C pz 18 0.487742 2 C pz - 27 -0.478107 3 C pz 63 -0.457975 7 C pz - 59 -0.303828 7 C pz 5 0.271517 1 C pz - 14 0.263575 2 C pz 23 -0.254292 3 C pz - 105 0.151162 12 C s + 27 -0.478106 3 C pz 63 -0.457974 7 C pz + 59 -0.303828 7 C pz 5 0.271516 1 C pz + 14 0.263574 2 C pz 23 -0.254292 3 C pz + 105 0.151163 12 C s Vector 50 Occ=0.000000D+00 E= 1.698421D-01 MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.576988 12 C px 129 0.537321 19 H s - 133 -0.491843 21 H s 102 0.485578 12 C px - 79 -0.450796 9 O px 75 -0.337013 9 O px - 43 0.313427 5 C px 61 -0.287241 7 C px - 15 0.266064 2 C s 51 -0.248659 6 C s + 106 0.576988 12 C px 129 0.537320 19 H s + 133 -0.491844 21 H s 102 0.485578 12 C px + 79 -0.450797 9 O px 75 -0.337013 9 O px + 43 0.313427 5 C px 61 -0.287240 7 C px + 15 0.266064 2 C s 51 -0.248657 6 C s - Vector 51 Occ=0.000000D+00 E= 2.117871D-01 + Vector 51 Occ=0.000000D+00 E= 2.117872D-01 MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.384983 14 H s 87 -0.855736 10 O s - 42 -0.664955 5 C s 129 0.543652 19 H s - 96 0.494273 11 C s 52 0.471124 6 C px + 119 1.384982 14 H s 87 -0.855735 10 O s + 42 -0.664951 5 C s 129 0.543648 19 H s + 96 0.494273 11 C s 52 0.471123 6 C px 88 0.453867 10 O px 60 -0.435545 7 C s - 133 0.365402 21 H s 33 -0.335015 4 C s + 133 0.365401 21 H s 33 -0.335017 4 C s - Vector 52 Occ=0.000000D+00 E= 2.199829D-01 + Vector 52 Occ=0.000000D+00 E= 2.199832D-01 MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.600946 11 C pz 36 -0.529526 4 C pz - 95 0.430754 11 C pz 27 0.394474 3 C pz + 99 0.600947 11 C pz 36 -0.529526 4 C pz + 95 0.430755 11 C pz 27 0.394474 3 C pz 18 0.371779 2 C pz 72 -0.367116 8 O pz - 54 -0.334057 6 C pz 68 -0.250762 8 O pz + 54 -0.334055 6 C pz 68 -0.250762 8 O pz 32 -0.224945 4 C pz 90 -0.218155 10 O pz - Vector 53 Occ=0.000000D+00 E= 2.333307D-01 + Vector 53 Occ=0.000000D+00 E= 2.333306D-01 MO Center= 1.5D+00, -1.8D+00, -9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.198106 18 H s 33 -1.002397 4 C s - 125 0.964763 17 H s 123 0.911235 16 H s - 24 -0.833728 3 C s 15 -0.605219 2 C s + 127 1.198106 18 H s 33 -1.002395 4 C s + 125 0.964761 17 H s 123 0.911235 16 H s + 24 -0.833727 3 C s 15 -0.605220 2 C s 42 0.600967 5 C s 121 0.548488 15 H s - 34 -0.498104 4 C px 6 -0.464262 1 C s + 34 -0.498103 4 C px 6 -0.464262 1 C s - Vector 54 Occ=0.000000D+00 E= 2.566043D-01 + Vector 54 Occ=0.000000D+00 E= 2.566041D-01 MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360799 5 C s 133 -1.369137 21 H s - 131 -0.990482 20 H s 129 -0.908705 19 H s - 119 0.580086 14 H s 105 -0.516043 12 C s - 123 -0.465698 16 H s 44 0.368902 5 C py - 16 0.341333 2 C px 114 0.325431 13 O s + 42 2.360799 5 C s 133 -1.369138 21 H s + 131 -0.990477 20 H s 129 -0.908709 19 H s + 119 0.580083 14 H s 105 -0.516045 12 C s + 123 -0.465700 16 H s 44 0.368900 5 C py + 16 0.341335 2 C px 114 0.325430 13 O s Vector 55 Occ=0.000000D+00 E= 2.853159D-01 MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.391915 17 H s 123 -1.370159 16 H s - 24 -1.304113 3 C s 15 0.882136 2 C s - 121 0.858943 15 H s 131 0.862688 20 H s - 26 0.660914 3 C py 16 0.622377 2 C px - 17 0.550988 2 C py 7 0.528117 1 C px + 125 -1.391916 17 H s 123 1.370160 16 H s + 24 1.304114 3 C s 15 -0.882134 2 C s + 121 -0.858944 15 H s 131 -0.862687 20 H s + 26 -0.660913 3 C py 16 -0.622377 2 C px + 17 -0.550988 2 C py 7 -0.528117 1 C px - Vector 56 Occ=0.000000D+00 E= 2.953809D-01 + Vector 56 Occ=0.000000D+00 E= 2.953808D-01 MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.411874 20 H s 45 -1.028730 5 C pz - 127 0.852007 18 H s 129 -0.846021 19 H s - 33 -0.802861 4 C s 121 -0.789247 15 H s - 6 0.710483 1 C s 133 -0.678168 21 H s - 123 0.586239 16 H s 24 0.532479 3 C s + 131 1.411871 20 H s 45 -1.028730 5 C pz + 127 0.852007 18 H s 129 -0.846031 19 H s + 33 -0.802863 4 C s 121 -0.789249 15 H s + 6 0.710483 1 C s 133 -0.678155 21 H s + 123 0.586239 16 H s 24 0.532478 3 C s Vector 57 Occ=0.000000D+00 E= 3.139608D-01 MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.934501 18 H s 123 -1.619904 16 H s - 6 1.434075 1 C s 34 -1.367134 4 C px - 16 1.240198 2 C px 33 -0.871010 4 C s - 60 0.735087 7 C s 35 0.600939 4 C py - 51 -0.590662 6 C s 131 -0.573893 20 H s + 127 1.934505 18 H s 123 -1.619902 16 H s + 6 1.434075 1 C s 34 -1.367138 4 C px + 16 1.240201 2 C px 33 -0.871009 4 C s + 60 0.735089 7 C s 35 0.600940 4 C py + 51 -0.590661 6 C s 131 -0.573890 20 H s - Vector 58 Occ=0.000000D+00 E= 3.202859D-01 + Vector 58 Occ=0.000000D+00 E= 3.202858D-01 MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.344410 17 H s 26 1.160620 3 C py - 121 -1.141318 15 H s 43 -1.004671 5 C px - 129 -0.972491 19 H s 133 0.972799 21 H s - 7 -0.860032 1 C px 15 0.801248 2 C s - 62 0.803798 7 C py 16 -0.783049 2 C px + 125 1.344395 17 H s 26 1.160603 3 C py + 121 -1.141306 15 H s 43 -1.004679 5 C px + 129 -0.972491 19 H s 133 0.972814 21 H s + 7 -0.860019 1 C px 15 0.801251 2 C s + 62 0.803783 7 C py 16 -0.783029 2 C px - Vector 59 Occ=0.000000D+00 E= 3.306147D-01 + Vector 59 Occ=0.000000D+00 E= 3.306146D-01 MO Center= 7.9D-02, 5.3D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.400130 15 H s 129 -1.309721 19 H s - 125 -1.139776 17 H s 43 -1.119614 5 C px - 133 1.087018 21 H s 26 -1.067878 3 C py - 7 1.026839 1 C px 60 0.746234 7 C s - 51 -0.710120 6 C s 52 -0.705639 6 C px + 121 1.400138 15 H s 129 -1.309706 19 H s + 125 -1.139791 17 H s 43 -1.119605 5 C px + 133 1.087014 21 H s 26 -1.067891 3 C py + 7 1.026845 1 C px 60 0.746239 7 C s + 51 -0.710127 6 C s 52 -0.705644 6 C px - Vector 60 Occ=0.000000D+00 E= 3.512672D-01 + Vector 60 Occ=0.000000D+00 E= 3.512670D-01 MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.704808 12 C s 44 1.063283 5 C py - 15 -0.902330 2 C s 114 -0.866733 13 O s - 121 0.805631 15 H s 131 -0.584822 20 H s - 8 0.526197 1 C py 35 0.520215 4 C py - 9 -0.506316 1 C pz 60 0.486297 7 C s + 105 1.704797 12 C s 44 1.063276 5 C py + 15 -0.902337 2 C s 114 -0.866729 13 O s + 121 0.805644 15 H s 131 -0.584824 20 H s + 8 0.526202 1 C py 35 0.520217 4 C py + 9 -0.506318 1 C pz 60 0.486299 7 C s - Vector 61 Occ=0.000000D+00 E= 3.718884D-01 + Vector 61 Occ=0.000000D+00 E= 3.718888D-01 MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.652220 1 C py 62 0.652398 7 C py - 121 0.654359 15 H s 54 -0.633606 6 C pz - 114 -0.606674 13 O s 24 0.596184 3 C s - 15 -0.573328 2 C s 35 0.530262 4 C py - 96 -0.510483 11 C s 18 -0.461707 2 C pz + 8 0.652219 1 C py 62 0.652399 7 C py + 121 0.654347 15 H s 54 -0.633608 6 C pz + 114 -0.606676 13 O s 24 0.596182 3 C s + 15 -0.573325 2 C s 35 0.530258 4 C py + 96 -0.510482 11 C s 18 -0.461707 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.061334D-01 + Vector 62 Occ=0.000000D+00 E= 4.061332D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.193397 12 C s 42 -2.003349 5 C s - 44 1.634690 5 C py 107 1.492259 12 C py - 45 -1.004913 5 C pz 33 -0.705290 4 C s - 108 -0.708401 12 C pz 96 0.659943 11 C s - 17 -0.540036 2 C py 16 0.452043 2 C px + 105 -2.193405 12 C s 42 2.003350 5 C s + 44 -1.634694 5 C py 107 -1.492258 12 C py + 45 1.004912 5 C pz 33 0.705285 4 C s + 108 0.708400 12 C pz 96 -0.659944 11 C s + 17 0.540032 2 C py 16 -0.452046 2 C px - Vector 63 Occ=0.000000D+00 E= 4.212001D-01 + Vector 63 Occ=0.000000D+00 E= 4.212002D-01 MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.847083 7 C s 33 -1.767396 4 C s - 24 1.665402 3 C s 26 1.265445 3 C py - 34 1.141647 4 C px 96 1.096281 11 C s - 51 -1.022306 6 C s 69 -1.001568 8 O s - 15 -0.986342 2 C s 17 -0.942630 2 C py + 60 1.847101 7 C s 33 -1.767388 4 C s + 24 1.665401 3 C s 26 1.265450 3 C py + 34 1.141644 4 C px 96 1.096252 11 C s + 51 -1.022307 6 C s 69 -1.001565 8 O s + 15 -0.986347 2 C s 17 -0.942627 2 C py - Vector 64 Occ=0.000000D+00 E= 4.293914D-01 + Vector 64 Occ=0.000000D+00 E= 4.293917D-01 MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.128085 11 C s 6 1.585349 1 C s - 60 -1.356430 7 C s 52 1.097341 6 C px - 25 0.889817 3 C px 33 -0.857524 4 C s - 87 -0.764134 10 O s 89 0.760910 10 O py - 62 0.743546 7 C py 15 0.712457 2 C s + 96 2.128100 11 C s 6 1.585358 1 C s + 60 -1.356403 7 C s 52 1.097339 6 C px + 25 0.889828 3 C px 33 -0.857555 4 C s + 87 -0.764135 10 O s 89 0.760910 10 O py + 62 0.743538 7 C py 15 0.712446 2 C s - Vector 65 Occ=0.000000D+00 E= 4.577298D-01 + Vector 65 Occ=0.000000D+00 E= 4.577299D-01 MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.880948 11 C s 33 1.703172 4 C s - 6 -1.474857 1 C s 69 -1.336652 8 O s - 25 -1.292833 3 C px 97 -1.048778 11 C px - 34 -1.029551 4 C px 17 0.902025 2 C py - 53 -0.857058 6 C py 78 -0.808514 9 O s + 96 1.880947 11 C s 33 1.703166 4 C s + 6 -1.474859 1 C s 69 -1.336652 8 O s + 25 -1.292829 3 C px 97 -1.048777 11 C px + 34 -1.029548 4 C px 17 0.902022 2 C py + 53 -0.857060 6 C py 78 -0.808520 9 O s - Vector 66 Occ=0.000000D+00 E= 4.847985D-01 + Vector 66 Occ=0.000000D+00 E= 4.847984D-01 MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.714118 9 O s 60 -1.680172 7 C s - 108 -1.682030 12 C pz 96 1.197534 11 C s - 33 1.115011 4 C s 105 -1.097496 12 C s - 42 -1.052772 5 C s 107 1.041329 12 C py - 8 0.916141 1 C py 16 -0.833665 2 C px + 78 -1.714108 9 O s 60 1.680182 7 C s + 108 1.682020 12 C pz 96 -1.197551 11 C s + 33 -1.115011 4 C s 105 1.097489 12 C s + 42 1.052768 5 C s 107 -1.041327 12 C py + 8 -0.916147 1 C py 16 0.833676 2 C px Vector 67 Occ=0.000000D+00 E= 4.985385D-01 MO Center= 1.1D+00, -1.6D+00, -3.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.465892 2 C s 24 -2.406397 3 C s - 35 -2.057769 4 C py 7 1.525838 1 C px - 17 -1.459242 2 C py 6 1.235163 1 C s - 52 -1.210649 6 C px 97 -1.164394 11 C px - 33 -1.074597 4 C s 26 -0.913108 3 C py + 15 2.465608 2 C s 24 -2.406695 3 C s + 35 -2.057700 4 C py 7 1.525962 1 C px + 17 -1.459321 2 C py 6 1.234854 1 C s + 52 -1.210497 6 C px 97 -1.164094 11 C px + 33 -1.074573 4 C s 26 -0.913199 3 C py Vector 68 Occ=0.000000D+00 E= 4.989028D-01 MO Center= 5.3D-02, -1.5D-01, 1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.045094 6 C py 8 1.929963 1 C py - 60 -1.574629 7 C s 108 1.465646 12 C pz - 6 1.210919 1 C s 51 -1.164035 6 C s - 24 1.155515 3 C s 78 -1.153184 9 O s - 97 -1.151288 11 C px 15 1.127019 2 C s + 53 2.045149 6 C py 8 1.929971 1 C py + 60 -1.574483 7 C s 108 1.465510 12 C pz + 6 1.211222 1 C s 51 -1.164045 6 C s + 24 1.154902 3 C s 78 -1.153089 9 O s + 97 -1.151581 11 C px 15 1.127641 2 C s Vector 69 Occ=0.000000D+00 E= 5.390276D-01 MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.592297 7 C s 51 2.249211 6 C s - 17 -1.560727 2 C py 108 1.443932 12 C pz - 98 1.381029 11 C py 6 -1.316501 1 C s - 116 1.140436 13 O py 8 -1.121466 1 C py - 53 -1.067210 6 C py 107 1.054664 12 C py + 60 2.592304 7 C s 51 2.249200 6 C s + 17 -1.560722 2 C py 108 1.443935 12 C pz + 98 1.381029 11 C py 6 -1.316511 1 C s + 116 1.140438 13 O py 8 -1.121471 1 C py + 53 -1.067226 6 C py 107 1.054662 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -20564,13 +20571,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01831621 y = -0.01560145 z = 0.08605459 + x = -0.01831835 y = -0.01560219 z = 0.08605423 moments of inertia (a.u.) ------------------ - 2437.440052621110 64.987238461194 46.717627737845 - 64.987238461194 1558.116098231723 -53.506295748171 - 46.717627737845 -53.506295748171 3621.787537847946 + 2437.440427521716 64.984855505318 46.717300259120 + 64.984855505318 1558.117882443397 -53.506625475270 + 46.717300259120 -53.506625475270 3621.788993314106 Mulliken analysis of the total density -------------------------------------- @@ -20606,23 +20613,23 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.767760 0.000000 2.063059 - 1 0 1 0 0.246871 0.000000 1.170714 - 1 0 0 1 -0.884384 0.000000 6.293530 + 1 1 0 0 0.767764 0.000000 2.062881 + 1 0 1 0 0.246872 0.000000 1.170652 + 1 0 0 1 -0.884383 0.000000 6.293500 - 2 2 0 0 -53.287831 0.000000 737.523058 - 2 1 1 0 -7.397215 0.000000 -46.751385 - 2 1 0 1 -0.248694 0.000000 -27.804960 - 2 0 2 0 -44.832582 0.000000 1260.294413 - 2 0 1 1 -3.617814 0.000000 14.779408 - 2 0 0 2 -62.307807 0.000000 98.646724 + 2 2 0 0 -53.287813 0.000000 737.523840 + 2 1 1 0 -7.397198 0.000000 -46.750043 + 2 1 0 1 -0.248704 0.000000 -27.804848 + 2 0 2 0 -44.832599 0.000000 1260.294417 + 2 0 1 1 -3.617833 0.000000 14.779540 + 2 0 0 2 -62.307793 0.000000 98.646918 Parallel integral file used 513 records with 0 large values Line search: - step= 1.00 grad=-6.8D-07 hess= 2.9D-07 energy= -644.675697 mode=downhill - new step= 1.19 predicted energy= -644.675697 + step= 1.00 grad=-6.8D-07 hess= 2.8D-07 energy= -644.675697 mode=downhill + new step= 1.20 predicted energy= -644.675697 -------- Step 14 @@ -20636,27 +20643,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32987652 -2.30324170 0.18217813 - 2 C 6.0000 1.96744973 -0.86258841 -0.34384065 - 3 C 6.0000 0.88930084 -2.95158957 0.14690241 - 4 C 6.0000 2.04205552 -2.22644813 -0.12024072 - 5 C 6.0000 0.43305208 3.44739252 -0.30254885 - 6 C 6.0000 -0.42774442 -0.92927225 -0.04440385 - 7 C 6.0000 0.74398282 -0.22036708 -0.30213842 - 8 O 8.0000 -2.78687246 -1.01894544 0.22359919 - 9 O 8.0000 0.50536904 1.86999817 1.52152220 - 10 O 8.0000 -1.88609944 0.96886509 -0.20939383 - 11 C 6.0000 -1.78818856 -0.35976144 0.00779584 - 12 C 6.0000 0.54705321 2.11173087 0.34170642 - 13 O 8.0000 0.74958832 1.13684718 -0.59904484 - 14 H 1.0000 -2.78622690 1.28044998 -0.14470600 - 15 H 1.0000 -1.23102111 -2.84513125 0.38330087 - 16 H 1.0000 2.84248347 -0.28310825 -0.55486445 - 17 H 1.0000 0.94042161 -4.00715510 0.32411716 - 18 H 1.0000 2.99453264 -2.71799191 -0.15296311 - 19 H 1.0000 -0.39789861 3.43842340 -0.99406151 - 20 H 1.0000 0.28331431 4.20345446 0.45095780 - 21 H 1.0000 1.33093253 3.66266777 -0.86678958 + 1 C 6.0000 -0.32987642 -2.30324156 0.18217964 + 2 C 6.0000 1.96744971 -0.86258862 -0.34384235 + 3 C 6.0000 0.88930087 -2.95158923 0.14690331 + 4 C 6.0000 2.04205540 -2.22644814 -0.12024167 + 5 C 6.0000 0.43305210 3.44739250 -0.30254755 + 6 C 6.0000 -0.42774418 -0.92927217 -0.04440315 + 7 C 6.0000 0.74398300 -0.22036731 -0.30213888 + 8 O 8.0000 -2.78687233 -1.01894402 0.22359960 + 9 O 8.0000 0.50536746 1.86999811 1.52152287 + 10 O 8.0000 -1.88609901 0.96886446 -0.20939672 + 11 C 6.0000 -1.78818826 -0.35976133 0.00779563 + 12 C 6.0000 0.54705303 2.11173078 0.34170723 + 13 O 8.0000 0.74958874 1.13684737 -0.59904464 + 14 H 1.0000 -2.78622713 1.28044950 -0.14471022 + 15 H 1.0000 -1.23102080 -2.84513108 0.38330367 + 16 H 1.0000 2.84248339 -0.28310867 -0.55486735 + 17 H 1.0000 0.94042180 -4.00715459 0.32411906 + 18 H 1.0000 2.99453244 -2.71799213 -0.15296494 + 19 H 1.0000 -0.39789886 3.43842320 -0.99405997 + 20 H 1.0000 0.28331471 4.20345427 0.45095930 + 21 H 1.0000 1.33093243 3.66266755 -0.86678864 Atomic Mass ----------- @@ -20666,13 +20673,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.5465071469 + Effective nuclear repulsion energy (a.u.) 786.5465289523 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.0691171734 1.1732512681 6.2945165546 + 2.0691146061 1.1732645217 6.2945130118 NWChem SCF Module ----------------- @@ -20689,8 +20696,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -20705,7 +20712,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1320.1s + Forming initial guess at 615.3s Loading old vectors from job with title : @@ -20713,7 +20720,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1320.2s + Starting SCF solution at 615.3s @@ -20726,10 +20733,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.239D+07 #direct = 0.0% #cached =100.0% @@ -20737,20 +20744,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756954551 6.63D-04 7.14D-05 579.4 - 2 -644.6756969259 3.58D-04 6.79D-05 581.5 - 3 -644.6756969315 3.13D-06 9.77D-07 583.0 + 1 -644.6756954532 6.77D-04 7.33D-05 525.3 + 2 -644.6756969264 3.58D-04 6.79D-05 527.2 + 3 -644.6756969320 3.19D-06 1.00D-06 528.4 Final RHF results ------------------ - Total SCF energy = -644.675696931517 - One-electron energy = -2441.881598547758 - Two-electron energy = 1010.659394469388 - Nuclear repulsion energy = 786.546507146853 + Total SCF energy = -644.675696932047 + One-electron energy = -2441.881642870331 + Two-electron energy = 1010.659416985986 + Nuclear repulsion energy = 786.546528952298 - Time for solution = 13.1s + Time for solution = 12.1s Final eigenvalues @@ -20822,34 +20829,34 @@ aspirin MO Center= -1.4D+00, 5.0D-01, -8.7D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.326678 10 O s 83 0.289026 10 O s - 114 0.225106 13 O s 92 0.208300 11 C s - 65 0.202938 8 O s 69 0.197630 8 O s - 110 0.175149 13 O s + 87 0.326680 10 O s 83 0.289028 10 O s + 114 0.225101 13 O s 92 0.208302 11 C s + 65 0.202940 8 O s 69 0.197633 8 O s + 110 0.175145 13 O s Vector 15 Occ=2.000000D+00 E=-1.487488D+00 MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.339448 13 O s 110 0.281945 13 O s - 78 0.215011 9 O s 74 0.208491 9 O s - 101 0.201041 12 C s 87 -0.194468 10 O s - 83 -0.170525 10 O s + 114 0.339451 13 O s 110 0.281947 13 O s + 78 0.215013 9 O s 74 0.208493 9 O s + 101 0.201043 12 C s 87 -0.194463 10 O s + 83 -0.170521 10 O s Vector 16 Occ=2.000000D+00 E=-1.391513D+00 MO Center= 5.6D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371475 9 O s 114 0.372190 13 O s - 74 -0.352894 9 O s 110 0.271891 13 O s - 104 -0.212414 12 C pz 73 0.161545 9 O s + 78 0.371475 9 O s 114 -0.372191 13 O s + 74 0.352894 9 O s 110 -0.271891 13 O s + 104 0.212414 12 C pz 73 -0.161545 9 O s Vector 17 Occ=2.000000D+00 E=-1.382690D+00 MO Center= -2.3D+00, -1.6D-01, 3.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395268 8 O s 87 -0.380649 10 O s - 65 0.344264 8 O s 83 -0.300900 10 O s + 69 0.395268 8 O s 87 -0.380650 10 O s + 65 0.344264 8 O s 83 -0.300901 10 O s 94 -0.180844 11 C py 64 -0.159786 8 O s Vector 18 Occ=2.000000D+00 E=-1.191583D+00 @@ -20864,16 +20871,16 @@ aspirin MO Center= 5.8D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236828 4 C s 47 0.237388 6 C s - 33 -0.159506 4 C s 20 -0.156874 3 C s - 51 0.156194 6 C s + 29 0.236828 4 C s 47 -0.237388 6 C s + 33 0.159507 4 C s 20 0.156873 3 C s + 51 -0.156194 6 C s Vector 20 Occ=2.000000D+00 E=-1.064545D+00 MO Center= 5.8D-01, 9.2D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.200400 1 C s 11 -0.187581 2 C s - 38 0.181938 5 C s 42 0.174810 5 C s + 38 0.181938 5 C s 42 0.174811 5 C s 56 -0.163178 7 C s Vector 21 Occ=2.000000D+00 E=-1.022158D+00 @@ -20883,15 +20890,15 @@ aspirin 38 0.269288 5 C s 42 0.267810 5 C s 20 -0.171890 3 C s - Vector 22 Occ=2.000000D+00 E=-9.257785D-01 + Vector 22 Occ=2.000000D+00 E=-9.257784D-01 MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.218981 11 C s 29 0.188657 4 C s - 85 -0.162076 10 O py 33 0.159137 4 C s + 85 -0.162075 10 O py 33 0.159137 4 C s 84 0.153822 10 O px - Vector 23 Occ=2.000000D+00 E=-8.775162D-01 + Vector 23 Occ=2.000000D+00 E=-8.775160D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -20905,53 +20912,53 @@ aspirin 57 0.215482 7 C px 85 -0.206236 10 O py 48 -0.160317 6 C px 92 0.156113 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044761D-01 + Vector 25 Occ=2.000000D+00 E=-8.044760D-01 MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.188039 13 O py 58 -0.181225 7 C py - 85 -0.180915 10 O py 94 0.164916 11 C py - 101 0.153753 12 C s + 112 -0.188039 13 O py 58 0.181225 7 C py + 85 0.180916 10 O py 94 -0.164916 11 C py + 101 -0.153753 12 C s - Vector 26 Occ=2.000000D+00 E=-7.344967D-01 + Vector 26 Occ=2.000000D+00 E=-7.344966D-01 MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206239 11 C py 85 -0.197776 10 O py - 13 -0.170409 2 C py 22 0.166898 3 C py + 94 -0.206239 11 C py 85 0.197776 10 O py + 13 0.170408 2 C py 22 -0.166898 3 C py Vector 27 Occ=2.000000D+00 E=-7.187260D-01 MO Center= -7.9D-01, -3.2D-01, -1.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.270773 8 O s 84 0.239446 10 O px - 111 -0.184783 13 O px 66 -0.167657 8 O px + 111 -0.184783 13 O px 66 -0.167658 8 O px 67 -0.158095 8 O py 88 0.153636 10 O px Vector 28 Occ=2.000000D+00 E=-6.993865D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.242770 9 O py 103 0.225624 12 C py - 78 -0.211262 9 O s 77 -0.204905 9 O pz + 76 0.242769 9 O py 103 0.225623 12 C py + 78 -0.211263 9 O s 77 -0.204907 9 O pz 41 0.182954 5 C pz 101 0.178167 12 C s - 105 0.173595 12 C s 42 -0.165635 5 C s + 105 0.173594 12 C s 42 -0.165634 5 C s Vector 29 Occ=2.000000D+00 E=-6.936334D-01 MO Center= 2.7D-01, 7.8D-01, 3.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.289388 13 O pz 103 -0.188389 12 C py - 117 0.187308 13 O pz 78 -0.180663 9 O s - 77 -0.179661 9 O pz + 113 0.289388 13 O pz 103 -0.188390 12 C py + 117 0.187308 13 O pz 78 -0.180661 9 O s + 77 -0.179659 9 O pz Vector 30 Occ=2.000000D+00 E=-6.751267D-01 MO Center= -2.7D-02, -3.9D-01, 4.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.203408 10 O px 57 0.179821 7 C px - 111 0.157954 13 O px 67 -0.154197 8 O py - 69 0.153596 8 O s 22 0.152222 3 C py + 84 0.203407 10 O px 57 0.179821 7 C px + 111 0.157953 13 O px 67 -0.154197 8 O py + 69 0.153596 8 O s 22 0.152223 3 C py Vector 31 Occ=2.000000D+00 E=-6.680850D-01 MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 @@ -20961,33 +20968,33 @@ aspirin 111 -0.171834 13 O px 30 -0.162411 4 C px 22 0.157790 3 C py 51 -0.155286 6 C s - Vector 32 Occ=2.000000D+00 E=-6.479857D-01 + Vector 32 Occ=2.000000D+00 E=-6.479858D-01 MO Center= -1.6D+00, 2.5D-01, -1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.399646 10 O pz 90 0.278766 10 O pz - 95 0.273829 11 C pz 68 0.227978 8 O pz + 95 0.273829 11 C pz 68 0.227979 8 O pz Vector 33 Occ=2.000000D+00 E=-6.360968D-01 MO Center= 2.5D-01, 5.2D-02, -3.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.208273 1 C px 12 0.207748 2 C px - 39 0.169538 5 C px 57 -0.152133 7 C px + 39 0.169538 5 C px 57 -0.152132 7 C px Vector 34 Occ=2.000000D+00 E=-6.258195D-01 MO Center= 6.4D-01, -6.2D-01, -5.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.244967 1 C py 13 0.200743 2 C py - 12 0.189075 2 C px 49 -0.187103 6 C py + 12 0.189074 2 C px 49 -0.187103 6 C py 122 0.180703 16 H s 120 -0.155772 15 H s Vector 35 Occ=2.000000D+00 E=-5.914098D-01 MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287402 10 O px 66 0.263074 8 O px + 84 0.287402 10 O px 66 0.263075 8 O px 88 0.185382 10 O px 93 -0.183984 11 C px 70 0.168803 8 O px 85 0.168705 10 O py @@ -20999,7 +21006,7 @@ aspirin 113 0.254472 13 O pz 104 -0.216839 12 C pz 117 0.191032 13 O pz 81 0.180122 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.766356D-01 + Vector 37 Occ=2.000000D+00 E=-5.766355D-01 MO Center= 2.8D-01, 1.8D+00, -8.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -21007,30 +21014,30 @@ aspirin 130 0.234509 20 H s 22 -0.174337 3 C py 131 0.170178 20 H s - Vector 38 Occ=2.000000D+00 E=-5.619587D-01 + Vector 38 Occ=2.000000D+00 E=-5.619586D-01 MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.300974 13 O px 39 -0.281309 5 C px - 115 0.216284 13 O px 21 -0.199103 3 C px - 30 0.184572 4 C px 43 -0.171927 5 C px - 3 0.166402 1 C px 128 0.160561 19 H s + 111 -0.300974 13 O px 39 0.281309 5 C px + 115 -0.216284 13 O px 21 0.199103 3 C px + 30 -0.184572 4 C px 43 0.171927 5 C px + 3 -0.166402 1 C px 128 -0.160561 19 H s Vector 39 Occ=2.000000D+00 E=-5.385860D-01 MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221553 4 C py 22 -0.203948 3 C py + 31 0.221553 4 C py 22 -0.203947 3 C py 4 0.188383 1 C py 13 -0.186255 2 C py 124 0.162620 17 H s - Vector 40 Occ=2.000000D+00 E=-5.223755D-01 + Vector 40 Occ=2.000000D+00 E=-5.223756D-01 MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.226511 9 O px 30 -0.205590 4 C px 57 -0.203749 7 C px 3 -0.189886 1 C px - 21 0.190250 3 C px 12 0.163949 2 C px + 21 0.190249 3 C px 12 0.163949 2 C px 79 0.160194 9 O px Vector 41 Occ=2.000000D+00 E=-5.195217D-01 @@ -21053,28 +21060,28 @@ aspirin MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.308597 9 O px 111 0.310138 13 O px - 67 0.300681 8 O py 115 0.263946 13 O px - 79 -0.238479 9 O px 71 0.216569 8 O py - 86 -0.187850 10 O pz 51 0.174979 6 C s - 90 -0.159263 10 O pz + 75 -0.308598 9 O px 111 0.310139 13 O px + 67 0.300680 8 O py 115 0.263946 13 O px + 79 -0.238480 9 O px 71 0.216568 8 O py + 86 -0.187851 10 O pz 51 0.174978 6 C s + 90 -0.159264 10 O pz Vector 44 Occ=2.000000D+00 E=-4.639687D-01 MO Center= -1.2D+00, -1.1D-02, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.353509 8 O py 66 -0.268411 8 O px - 71 0.255103 8 O py 52 -0.243582 6 C px - 75 0.226385 9 O px 85 0.184522 10 O py - 89 0.185418 10 O py 70 -0.182813 8 O px - 48 -0.174807 6 C px 79 0.171995 9 O px + 67 0.353511 8 O py 66 -0.268411 8 O px + 71 0.255104 8 O py 52 -0.243582 6 C px + 75 0.226383 9 O px 85 0.184523 10 O py + 89 0.185419 10 O py 70 -0.182813 8 O px + 48 -0.174807 6 C px 79 0.171994 9 O px - Vector 45 Occ=2.000000D+00 E=-4.543342D-01 + Vector 45 Occ=2.000000D+00 E=-4.543341D-01 MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.526531 9 O py 80 0.380345 9 O py - 114 0.186648 13 O s 117 0.183228 13 O pz + 114 0.186648 13 O s 117 0.183229 13 O pz 113 0.177769 13 O pz 40 0.158059 5 C py 42 -0.152792 5 C s @@ -21082,10 +21089,10 @@ aspirin MO Center= 5.4D-01, -1.5D+00, -6.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321861 6 C pz 54 0.290443 6 C pz + 50 0.321861 6 C pz 54 0.290442 6 C pz 32 -0.283559 4 C pz 36 -0.234561 4 C pz - 14 -0.213794 2 C pz 5 0.183885 1 C pz - 18 -0.176117 2 C pz 68 -0.171731 8 O pz + 14 -0.213795 2 C pz 5 0.183885 1 C pz + 18 -0.176118 2 C pz 68 -0.171731 8 O pz Vector 47 Occ=2.000000D+00 E=-3.537408D-01 MO Center= 8.1D-01, -1.5D+00, -8.6D-02, r^2= 3.4D+00 @@ -21094,10 +21101,10 @@ aspirin 23 0.295704 3 C pz 59 -0.294516 7 C pz 27 0.252539 3 C pz 14 -0.241294 2 C pz 5 0.228652 1 C pz 63 -0.216620 7 C pz - 18 -0.207782 2 C pz 9 0.192828 1 C pz + 18 -0.207782 2 C pz 9 0.192827 1 C pz 113 0.151751 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.430069D-02 + Vector 48 Occ=0.000000D+00 E= 7.430074D-02 MO Center= -8.9D-02, -1.2D+00, -3.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -21105,7 +21112,7 @@ aspirin 9 -0.310716 1 C pz 63 -0.277575 7 C pz 72 -0.266775 8 O pz 95 0.266038 11 C pz 99 0.267092 11 C pz 32 0.264071 4 C pz - 50 0.217003 6 C pz 68 -0.215040 8 O pz + 50 0.217004 6 C pz 68 -0.215040 8 O pz Vector 49 Occ=0.000000D+00 E= 1.278694D-01 MO Center= 8.0D-01, -1.5D+00, -6.0D-02, r^2= 4.0D+00 @@ -21113,38 +21120,38 @@ aspirin ----- ------------ --------------- ----- ------------ --------------- 9 0.501761 1 C pz 18 0.487751 2 C pz 27 -0.478117 3 C pz 63 -0.457985 7 C pz - 59 -0.303831 7 C pz 5 0.271520 1 C pz + 59 -0.303830 7 C pz 5 0.271520 1 C pz 14 0.263576 2 C pz 23 -0.254296 3 C pz 105 0.151143 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698434D-01 + Vector 50 Occ=0.000000D+00 E= 1.698435D-01 MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.576974 12 C px 129 0.537384 19 H s - 133 -0.491771 21 H s 102 0.485570 12 C px + 106 0.576974 12 C px 129 0.537385 19 H s + 133 -0.491770 21 H s 102 0.485570 12 C px 79 -0.450784 9 O px 75 -0.337002 9 O px - 43 0.313415 5 C px 61 -0.287251 7 C px - 15 0.266066 2 C s 51 -0.248691 6 C s + 43 0.313414 5 C px 61 -0.287251 7 C px + 15 0.266066 2 C s 51 -0.248690 6 C s - Vector 51 Occ=0.000000D+00 E= 2.117806D-01 + Vector 51 Occ=0.000000D+00 E= 2.117805D-01 MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.385000 14 H s 87 -0.855750 10 O s - 42 -0.665036 5 C s 129 0.543752 19 H s - 96 0.494268 11 C s 52 0.471146 6 C px + 119 1.385000 14 H s 87 -0.855749 10 O s + 42 -0.665034 5 C s 129 0.543751 19 H s + 96 0.494267 11 C s 52 0.471146 6 C px 88 0.453853 10 O px 60 -0.435521 7 C s - 133 0.365410 21 H s 33 -0.334907 4 C s + 133 0.365409 21 H s 33 -0.334906 4 C s - Vector 52 Occ=0.000000D+00 E= 2.199785D-01 + Vector 52 Occ=0.000000D+00 E= 2.199786D-01 MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 0.600931 11 C pz 36 -0.529530 4 C pz 95 0.430742 11 C pz 27 0.394475 3 C pz 18 0.371782 2 C pz 72 -0.367104 8 O pz - 54 -0.334090 6 C pz 68 -0.250757 8 O pz + 54 -0.334089 6 C pz 68 -0.250757 8 O pz 32 -0.224951 4 C pz 90 -0.218148 10 O pz Vector 53 Occ=0.000000D+00 E= 2.333307D-01 @@ -21154,172 +21161,172 @@ aspirin 127 1.198132 18 H s 33 -1.002442 4 C s 125 0.964829 17 H s 123 0.911257 16 H s 24 -0.833769 3 C s 15 -0.605205 2 C s - 42 0.600939 5 C s 121 0.548528 15 H s + 42 0.600937 5 C s 121 0.548529 15 H s 34 -0.498114 4 C px 6 -0.464273 1 C s Vector 54 Occ=0.000000D+00 E= 2.566129D-01 MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360806 5 C s 133 -1.369097 21 H s - 131 -0.990658 20 H s 129 -0.908581 19 H s - 119 0.580126 14 H s 105 -0.515991 12 C s + 42 2.360807 5 C s 133 -1.369097 21 H s + 131 -0.990658 20 H s 129 -0.908582 19 H s + 119 0.580124 14 H s 105 -0.515992 12 C s 123 -0.465633 16 H s 44 0.368975 5 C py - 16 0.341275 2 C px 114 0.325449 13 O s + 16 0.341274 2 C px 114 0.325449 13 O s - Vector 55 Occ=0.000000D+00 E= 2.853166D-01 + Vector 55 Occ=0.000000D+00 E= 2.853165D-01 MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.391914 17 H s 123 -1.370183 16 H s - 24 -1.304113 3 C s 15 0.882185 2 C s - 121 0.859006 15 H s 131 0.862557 20 H s - 26 0.660922 3 C py 16 0.622374 2 C px - 17 0.550994 2 C py 7 0.528162 1 C px + 125 -1.391914 17 H s 123 1.370184 16 H s + 24 1.304114 3 C s 15 -0.882184 2 C s + 121 -0.859009 15 H s 131 -0.862554 20 H s + 26 -0.660921 3 C py 16 -0.622375 2 C px + 17 -0.550994 2 C py 7 -0.528164 1 C px Vector 56 Occ=0.000000D+00 E= 2.953834D-01 MO Center= 5.5D-01, 1.6D+00, -5.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.411933 20 H s 45 -1.028762 5 C pz - 127 0.852011 18 H s 129 -0.845765 19 H s + 131 1.411932 20 H s 45 -1.028762 5 C pz + 127 0.852012 18 H s 129 -0.845764 19 H s 33 -0.802799 4 C s 121 -0.789160 15 H s - 6 0.710466 1 C s 133 -0.678593 21 H s - 123 0.586125 16 H s 24 0.532403 3 C s + 6 0.710466 1 C s 133 -0.678594 21 H s + 123 0.586123 16 H s 24 0.532401 3 C s Vector 57 Occ=0.000000D+00 E= 3.139605D-01 MO Center= 2.4D+00, -1.3D+00, -2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.934363 18 H s 123 -1.619960 16 H s - 6 1.434072 1 C s 34 -1.366978 4 C px - 16 1.240105 2 C px 33 -0.871031 4 C s - 60 0.734998 7 C s 35 0.600887 4 C py - 51 -0.590671 6 C s 131 -0.574013 20 H s + 127 1.934360 18 H s 123 -1.619959 16 H s + 6 1.434072 1 C s 34 -1.366976 4 C px + 16 1.240103 2 C px 33 -0.871031 4 C s + 60 0.734996 7 C s 35 0.600886 4 C py + 51 -0.590670 6 C s 131 -0.574017 20 H s Vector 58 Occ=0.000000D+00 E= 3.202876D-01 MO Center= 3.2D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.344927 17 H s 26 1.161190 3 C py - 121 -1.141687 15 H s 43 -1.004367 5 C px - 129 -0.972389 19 H s 133 0.972333 21 H s - 7 -0.860453 1 C px 15 0.801183 2 C s - 62 0.804292 7 C py 16 -0.783733 2 C px + 125 1.344930 17 H s 26 1.161193 3 C py + 121 -1.141684 15 H s 43 -1.004366 5 C px + 129 -0.972389 19 H s 133 0.972331 21 H s + 7 -0.860453 1 C px 15 0.801182 2 C s + 62 0.804295 7 C py 16 -0.783739 2 C px Vector 59 Occ=0.000000D+00 E= 3.306176D-01 MO Center= 7.8D-02, 5.4D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.399864 15 H s 129 -1.310204 19 H s - 125 -1.139315 17 H s 43 -1.119932 5 C px - 133 1.087160 21 H s 26 -1.067427 3 C py - 7 1.026586 1 C px 60 0.746059 7 C s - 51 -0.709876 6 C s 52 -0.705474 6 C px + 121 1.399865 15 H s 129 -1.310205 19 H s + 125 -1.139316 17 H s 43 -1.119933 5 C px + 133 1.087159 21 H s 26 -1.067426 3 C py + 7 1.026585 1 C px 60 0.746060 7 C s + 51 -0.709875 6 C s 52 -0.705475 6 C px - Vector 60 Occ=0.000000D+00 E= 3.512723D-01 + Vector 60 Occ=0.000000D+00 E= 3.512722D-01 MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.705073 12 C s 44 1.063448 5 C py - 15 -0.902114 2 C s 114 -0.866822 13 O s - 121 0.805240 15 H s 131 -0.584826 20 H s - 8 0.526050 1 C py 35 0.520174 4 C py - 9 -0.506224 1 C pz 60 0.486232 7 C s + 105 1.705069 12 C s 44 1.063447 5 C py + 15 -0.902117 2 C s 114 -0.866822 13 O s + 121 0.805240 15 H s 131 -0.584829 20 H s + 8 0.526049 1 C py 35 0.520173 4 C py + 9 -0.506224 1 C pz 60 0.486229 7 C s - Vector 61 Occ=0.000000D+00 E= 3.718786D-01 + Vector 61 Occ=0.000000D+00 E= 3.718788D-01 MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.652268 1 C py 62 0.652413 7 C py - 121 0.654598 15 H s 54 -0.633574 6 C pz - 114 -0.606605 13 O s 24 0.596266 3 C s - 15 -0.573433 2 C s 35 0.530328 4 C py - 96 -0.510459 11 C s 18 -0.461680 2 C pz + 8 0.652268 1 C py 62 0.652414 7 C py + 121 0.654593 15 H s 54 -0.633575 6 C pz + 114 -0.606606 13 O s 24 0.596268 3 C s + 15 -0.573431 2 C s 35 0.530327 4 C py + 96 -0.510457 11 C s 18 -0.461680 2 C pz Vector 62 Occ=0.000000D+00 E= 4.061383D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.193305 12 C s 42 -2.003362 5 C s - 44 1.634631 5 C py 107 1.492266 12 C py - 45 -1.004946 5 C pz 33 -0.705393 4 C s - 108 -0.708428 12 C pz 96 0.659865 11 C s - 17 -0.540142 2 C py 16 0.451962 2 C px + 105 -2.193311 12 C s 42 2.003365 5 C s + 44 -1.634633 5 C py 107 -1.492265 12 C py + 45 1.004946 5 C pz 33 0.705391 4 C s + 108 0.708428 12 C pz 96 -0.659863 11 C s + 17 0.540140 2 C py 16 -0.451962 2 C px Vector 63 Occ=0.000000D+00 E= 4.211998D-01 MO Center= 4.3D-01, -1.2D+00, -7.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.846653 7 C s 33 -1.767532 4 C s - 24 1.665410 3 C s 26 1.265324 3 C py - 34 1.141723 4 C px 96 1.096974 11 C s - 51 -1.022334 6 C s 69 -1.001682 8 O s - 15 -0.986240 2 C s 17 -0.942682 2 C py + 60 1.846657 7 C s 33 -1.767531 4 C s + 24 1.665409 3 C s 26 1.265325 3 C py + 34 1.141723 4 C px 96 1.096967 11 C s + 51 -1.022334 6 C s 69 -1.001683 8 O s + 15 -0.986241 2 C s 17 -0.942682 2 C py - Vector 64 Occ=0.000000D+00 E= 4.293844D-01 + Vector 64 Occ=0.000000D+00 E= 4.293845D-01 MO Center= -7.7D-01, -3.6D-01, 5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.127751 11 C s 6 1.585120 1 C s - 60 -1.357064 7 C s 52 1.097417 6 C px - 25 0.889548 3 C px 33 -0.856762 4 C s - 87 -0.764137 10 O s 89 0.760897 10 O py - 62 0.743682 7 C py 15 0.712748 2 C s + 96 2.127755 11 C s 6 1.585122 1 C s + 60 -1.357057 7 C s 52 1.097417 6 C px + 25 0.889552 3 C px 33 -0.856773 4 C s + 87 -0.764138 10 O s 89 0.760896 10 O py + 62 0.743679 7 C py 15 0.712746 2 C s Vector 65 Occ=0.000000D+00 E= 4.577266D-01 MO Center= -4.1D-01, -9.6D-01, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.880853 11 C s 33 1.703274 4 C s - 6 -1.474883 1 C s 69 -1.336632 8 O s - 25 -1.292927 3 C px 97 -1.048787 11 C px - 34 -1.029620 4 C px 17 0.902046 2 C py - 53 -0.857044 6 C py 78 -0.808449 9 O s + 96 1.880850 11 C s 33 1.703271 4 C s + 6 -1.474885 1 C s 69 -1.336631 8 O s + 25 -1.292924 3 C px 97 -1.048785 11 C px + 34 -1.029619 4 C px 17 0.902044 2 C py + 53 -0.857046 6 C py 78 -0.808455 9 O s Vector 66 Occ=0.000000D+00 E= 4.847990D-01 MO Center= 2.0D-01, 7.2D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.714039 9 O s 60 -1.680163 7 C s - 108 -1.681907 12 C pz 96 1.197287 11 C s - 33 1.115095 4 C s 105 -1.097505 12 C s - 42 -1.052772 5 C s 107 1.041395 12 C py - 8 0.916262 1 C py 16 -0.833511 2 C px + 78 -1.714026 9 O s 60 1.680174 7 C s + 108 1.681893 12 C pz 96 -1.197298 11 C s + 33 -1.115097 4 C s 105 1.097497 12 C s + 42 1.052767 5 C s 107 -1.041393 12 C py + 8 -0.916272 1 C py 16 0.833518 2 C px Vector 67 Occ=0.000000D+00 E= 4.985387D-01 MO Center= 1.1D+00, -1.6D+00, -3.8D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.475722 2 C s 24 -2.395995 3 C s - 35 -2.060122 4 C py 7 1.521441 1 C px - 17 -1.456493 2 C py 6 1.245852 1 C s - 52 -1.215868 6 C px 97 -1.174788 11 C px - 33 -1.075442 4 C s 26 -0.909875 3 C py + 15 2.475737 2 C s 24 -2.395982 3 C s + 35 -2.060127 4 C py 7 1.521435 1 C px + 17 -1.456490 2 C py 6 1.245867 1 C s + 52 -1.215876 6 C px 97 -1.174802 11 C px + 33 -1.075445 4 C s 26 -0.909870 3 C py Vector 68 Occ=0.000000D+00 E= 4.989039D-01 MO Center= 5.6D-02, -1.4D-01, 1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.042881 6 C py 8 1.929393 1 C py - 60 -1.579365 7 C s 108 1.470706 12 C pz - 6 1.200103 1 C s 24 1.176736 3 C s - 51 -1.163450 6 C s 78 -1.156817 9 O s - 97 -1.140880 11 C px 15 1.105267 2 C s + 53 2.042871 6 C py 8 1.929385 1 C py + 60 -1.579362 7 C s 108 1.470725 12 C pz + 6 1.200081 1 C s 24 1.176765 3 C s + 51 -1.163444 6 C s 78 -1.156835 9 O s + 97 -1.140858 11 C px 15 1.105233 2 C s - Vector 69 Occ=0.000000D+00 E= 5.390282D-01 + Vector 69 Occ=0.000000D+00 E= 5.390281D-01 MO Center= 2.9D-01, 2.4D-01, -4.7D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.592193 7 C s 51 2.249347 6 C s - 17 -1.560762 2 C py 108 1.443938 12 C pz - 98 1.381051 11 C py 6 -1.316371 1 C s - 116 1.140379 13 O py 8 -1.121413 1 C py - 53 -1.066933 6 C py 107 1.054669 12 C py + 60 2.592195 7 C s 51 2.249343 6 C s + 17 -1.560760 2 C py 108 1.443942 12 C pz + 98 1.381050 11 C py 6 -1.316373 1 C s + 116 1.140380 13 O py 8 -1.121415 1 C py + 53 -1.066936 6 C py 107 1.054667 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -21332,13 +21339,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01824380 y = -0.01557156 z = 0.08606630 + x = -0.01824383 y = -0.01557140 z = 0.08606627 moments of inertia (a.u.) ------------------ - 2437.424064844479 65.079828057818 46.732351474509 - 65.079828057818 1558.054430807077 -53.495810932519 - 46.732351474509 -53.495810932519 3621.717231335604 + 2437.423978315319 65.080166476858 46.732422174119 + 65.080166476858 1558.054454030490 -53.495869507324 + 46.732422174119 -53.495869507324 3621.716579244201 Mulliken analysis of the total density -------------------------------------- @@ -21374,16 +21381,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.767611 0.000000 2.069117 - 1 0 1 0 0.246783 0.000000 1.173251 - 1 0 0 1 -0.884436 0.000000 6.294517 + 1 1 0 0 0.767612 0.000000 2.069115 + 1 0 1 0 0.246782 0.000000 1.173265 + 1 0 0 1 -0.884436 0.000000 6.294513 - 2 2 0 0 -53.288316 0.000000 737.491803 - 2 1 1 0 -7.397553 0.000000 -46.802926 - 2 1 0 1 -0.247967 0.000000 -27.810603 - 2 0 2 0 -44.832045 0.000000 1260.288000 - 2 0 1 1 -3.617130 0.000000 14.775395 - 2 0 0 2 -62.308281 0.000000 98.644509 + 2 2 0 0 -53.288312 0.000000 737.491666 + 2 1 1 0 -7.397544 0.000000 -46.803098 + 2 1 0 1 -0.247956 0.000000 -27.810642 + 2 0 2 0 -44.832046 0.000000 1260.287792 + 2 0 1 1 -3.617129 0.000000 14.775427 + 2 0 0 2 -62.308280 0.000000 98.644665 Parallel integral file used 513 records with 0 large values @@ -21403,39 +21410,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.623376 -4.352496 0.344267 0.000002 0.000029 0.000039 - 2 C 3.717941 -1.630056 -0.649765 -0.000001 0.000006 0.000003 - 3 C 1.680535 -5.577696 0.277605 0.000003 -0.000011 -0.000016 - 4 C 3.858925 -4.207377 -0.227222 0.000003 -0.000002 0.000003 - 5 C 0.818350 6.514627 -0.571734 0.000047 -0.000020 -0.000036 - 6 C -0.808320 -1.756070 -0.083911 -0.000006 -0.000005 0.000067 - 7 C 1.405924 -0.416433 -0.570959 0.000023 0.000010 -0.000079 - 8 O -5.266425 -1.925528 0.422541 -0.000032 -0.000056 -0.000044 - 9 O 0.955009 3.533784 2.875260 0.000096 0.000015 -0.000010 - 10 O -3.564211 1.830890 -0.395697 0.000020 0.000034 0.000053 - 11 C -3.379186 -0.679851 0.014732 0.000033 0.000016 -0.000036 - 12 C 1.033781 3.990593 0.645732 -0.000090 -0.000009 0.000027 - 13 O 1.416517 2.148330 -1.132031 -0.000078 -0.000021 0.000008 - 14 H -5.265205 2.419700 -0.273455 -0.000000 0.000007 -0.000013 - 15 H -2.326293 -5.376518 0.724334 -0.000001 -0.000006 -0.000000 - 16 H 5.371515 -0.534997 -1.048542 -0.000004 -0.000002 -0.000013 - 17 H 1.777139 -7.572425 0.612493 -0.000002 0.000003 0.000016 - 18 H 5.658846 -5.136260 -0.289058 -0.000005 -0.000003 -0.000008 - 19 H -0.751919 6.497678 -1.878504 0.000019 -0.000009 -0.000018 - 20 H 0.535386 7.943377 0.852187 -0.000056 0.000006 -0.000004 - 21 H 2.515098 6.921438 -1.637995 0.000027 0.000019 0.000061 + 1 C -0.623376 -4.352495 0.344270 0.000002 0.000028 0.000039 + 2 C 3.717941 -1.630056 -0.649768 -0.000001 0.000006 0.000003 + 3 C 1.680535 -5.577695 0.277607 0.000002 -0.000011 -0.000016 + 4 C 3.858925 -4.207377 -0.227224 0.000003 -0.000002 0.000002 + 5 C 0.818350 6.514627 -0.571732 0.000047 -0.000020 -0.000036 + 6 C -0.808319 -1.756070 -0.083910 -0.000006 -0.000005 0.000067 + 7 C 1.405924 -0.416434 -0.570960 0.000023 0.000010 -0.000079 + 8 O -5.266425 -1.925525 0.422542 -0.000032 -0.000055 -0.000044 + 9 O 0.955006 3.533784 2.875261 0.000096 0.000015 -0.000010 + 10 O -3.564210 1.830888 -0.395702 0.000021 0.000034 0.000053 + 11 C -3.379186 -0.679850 0.014732 0.000033 0.000016 -0.000036 + 12 C 1.033780 3.990593 0.645733 -0.000090 -0.000009 0.000027 + 13 O 1.416517 2.148330 -1.132030 -0.000078 -0.000021 0.000008 + 14 H -5.265206 2.419699 -0.273463 -0.000001 0.000008 -0.000013 + 15 H -2.326292 -5.376518 0.724339 -0.000001 -0.000006 0.000000 + 16 H 5.371515 -0.534998 -1.048547 -0.000004 -0.000002 -0.000013 + 17 H 1.777140 -7.572424 0.612496 -0.000002 0.000003 0.000016 + 18 H 5.658846 -5.136260 -0.289062 -0.000005 -0.000003 -0.000008 + 19 H -0.751920 6.497678 -1.878501 0.000018 -0.000009 -0.000018 + 20 H 0.535387 7.943377 0.852190 -0.000056 0.000006 -0.000004 + 21 H 2.515098 6.921438 -1.637993 0.000027 0.000019 0.000061 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.14 | + | CPU | 0.07 | 12.73 | ---------------------------------------- - | WALL | 0.09 | 15.14 | + | WALL | 0.07 | 12.73 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -644.67569693 -4.7D-07 0.00005 0.00001 0.00114 0.00318 1385.4 +@ 14 -644.67569693 -4.7D-07 0.00005 0.00001 0.00114 0.00318 641.7 ok ok ok @@ -21466,80 +21473,80 @@ rate(mb/s): 0.00e+00 0.00e+00 17 Stretch 8 11 1.21592 0.00005 18 Stretch 9 12 1.20505 -0.00002 19 Stretch 10 11 1.34982 0.00003 - 20 Stretch 10 14 0.95472 0.00000 + 20 Stretch 10 14 0.95473 0.00000 21 Stretch 12 13 1.36983 0.00001 - 22 Bend 1 3 4 119.52469 -0.00000 - 23 Bend 1 3 17 120.01678 0.00000 - 24 Bend 1 6 7 118.14919 0.00001 - 25 Bend 1 6 11 116.02212 0.00001 - 26 Bend 2 4 3 120.07914 -0.00000 - 27 Bend 2 4 18 119.64594 0.00000 - 28 Bend 2 7 6 120.89113 0.00000 - 29 Bend 2 7 13 116.34739 0.00002 - 30 Bend 3 1 6 121.31308 -0.00000 + 22 Bend 1 3 4 119.52470 -0.00000 + 23 Bend 1 3 17 120.01677 0.00000 + 24 Bend 1 6 7 118.14920 0.00001 + 25 Bend 1 6 11 116.02211 0.00001 + 26 Bend 2 4 3 120.07915 -0.00000 + 27 Bend 2 4 18 119.64593 0.00000 + 28 Bend 2 7 6 120.89114 0.00000 + 29 Bend 2 7 13 116.34737 0.00002 + 30 Bend 3 1 6 121.31306 -0.00000 31 Bend 3 1 15 120.67408 -0.00000 32 Bend 3 4 18 120.27483 0.00000 - 33 Bend 4 2 7 120.04046 -0.00001 + 33 Bend 4 2 7 120.04045 -0.00001 34 Bend 4 2 16 121.41179 0.00000 - 35 Bend 4 3 17 120.45851 0.00000 - 36 Bend 5 12 9 126.98451 0.00000 - 37 Bend 5 12 13 110.66905 -0.00001 - 38 Bend 6 1 15 118.01272 0.00000 - 39 Bend 6 7 13 122.67506 -0.00002 - 40 Bend 6 11 8 123.65730 -0.00001 - 41 Bend 6 11 10 116.16949 -0.00001 - 42 Bend 7 2 16 118.54734 0.00000 + 35 Bend 4 3 17 120.45850 0.00000 + 36 Bend 5 12 9 126.98448 0.00000 + 37 Bend 5 12 13 110.66904 -0.00001 + 38 Bend 6 1 15 118.01274 0.00000 + 39 Bend 6 7 13 122.67507 -0.00002 + 40 Bend 6 11 8 123.65734 -0.00001 + 41 Bend 6 11 10 116.16948 -0.00001 + 42 Bend 7 2 16 118.54735 0.00000 43 Bend 7 6 11 125.82815 -0.00002 44 Bend 7 13 12 123.22122 -0.00001 - 45 Bend 8 11 10 120.17195 0.00002 - 46 Bend 9 12 13 122.32607 0.00000 - 47 Bend 11 10 14 112.25465 0.00001 - 48 Bend 12 5 19 109.18024 0.00000 + 45 Bend 8 11 10 120.17191 0.00002 + 46 Bend 9 12 13 122.32610 0.00000 + 47 Bend 11 10 14 112.25464 0.00001 + 48 Bend 12 5 19 109.18021 0.00000 49 Bend 12 5 20 109.74010 0.00001 50 Bend 12 5 21 109.93376 -0.00001 - 51 Bend 19 5 20 110.25483 -0.00001 + 51 Bend 19 5 20 110.25485 -0.00001 52 Bend 19 5 21 107.81213 0.00001 - 53 Bend 20 5 21 109.89173 -0.00000 - 54 Torsion 1 3 4 2 0.26146 0.00000 - 55 Torsion 1 3 4 18 -179.84587 0.00000 - 56 Torsion 1 6 7 2 0.56319 0.00000 - 57 Torsion 1 6 7 13 177.05819 0.00001 - 58 Torsion 1 6 11 8 -0.48031 -0.00003 - 59 Torsion 1 6 11 10 179.92807 -0.00002 - 60 Torsion 2 4 3 17 -179.79757 0.00000 - 61 Torsion 2 7 6 11 -179.15725 0.00001 - 62 Torsion 2 7 13 12 -108.59451 -0.00000 - 63 Torsion 3 1 6 7 -0.33458 -0.00000 - 64 Torsion 3 1 6 11 179.41320 -0.00001 + 53 Bend 20 5 21 109.89174 -0.00000 + 54 Torsion 1 3 4 2 0.26149 0.00000 + 55 Torsion 1 3 4 18 -179.84585 0.00000 + 56 Torsion 1 6 7 2 0.56323 0.00000 + 57 Torsion 1 6 7 13 177.05827 0.00001 + 58 Torsion 1 6 11 8 -0.48026 -0.00003 + 59 Torsion 1 6 11 10 179.92817 -0.00002 + 60 Torsion 2 4 3 17 -179.79755 0.00000 + 61 Torsion 2 7 6 11 -179.15715 0.00001 + 62 Torsion 2 7 13 12 -108.59459 -0.00000 + 63 Torsion 3 1 6 7 -0.33459 -0.00000 + 64 Torsion 3 1 6 11 179.41313 -0.00001 65 Torsion 3 4 2 7 -0.03554 -0.00000 - 66 Torsion 3 4 2 16 -179.79861 0.00000 - 67 Torsion 4 2 7 6 -0.38548 -0.00000 - 68 Torsion 4 2 7 13 -177.09339 -0.00000 - 69 Torsion 4 3 1 6 -0.07227 -0.00000 - 70 Torsion 4 3 1 15 179.79625 -0.00000 - 71 Torsion 5 12 13 7 -172.58569 -0.00001 - 72 Torsion 6 1 3 17 179.98650 -0.00000 - 73 Torsion 6 7 2 16 179.38432 -0.00000 - 74 Torsion 6 7 13 12 74.76178 -0.00000 - 75 Torsion 6 11 10 14 -178.79542 -0.00001 - 76 Torsion 7 2 4 18 -179.92889 -0.00000 - 77 Torsion 7 6 1 15 179.79352 0.00000 - 78 Torsion 7 6 11 8 179.24540 -0.00003 - 79 Torsion 7 6 11 10 -0.34622 -0.00003 - 80 Torsion 7 13 12 9 8.94983 -0.00000 - 81 Torsion 8 11 10 14 1.59778 -0.00000 - 82 Torsion 9 12 5 19 -122.04925 -0.00003 - 83 Torsion 9 12 5 20 -1.10184 -0.00003 - 84 Torsion 9 12 5 21 119.87308 -0.00004 - 85 Torsion 11 6 1 15 -0.45871 -0.00001 - 86 Torsion 11 6 7 13 -2.66225 0.00001 - 87 Torsion 13 7 2 16 2.67641 -0.00001 - 88 Torsion 13 12 5 19 59.57514 -0.00002 - 89 Torsion 13 12 5 20 -179.47744 -0.00002 - 90 Torsion 13 12 5 21 -58.50252 -0.00002 - 91 Torsion 15 1 3 17 -0.14498 -0.00000 - 92 Torsion 16 2 4 18 0.30805 0.00000 - 93 Torsion 17 3 4 18 0.09509 0.00000 + 66 Torsion 3 4 2 16 -179.79862 0.00000 + 67 Torsion 4 2 7 6 -0.38552 -0.00000 + 68 Torsion 4 2 7 13 -177.09347 -0.00000 + 69 Torsion 4 3 1 6 -0.07229 -0.00000 + 70 Torsion 4 3 1 15 179.79624 -0.00000 + 71 Torsion 5 12 13 7 -172.58568 -0.00001 + 72 Torsion 6 1 3 17 179.98648 -0.00000 + 73 Torsion 6 7 2 16 179.38430 -0.00000 + 74 Torsion 6 7 13 12 74.76167 -0.00000 + 75 Torsion 6 11 10 14 -178.79548 -0.00001 + 76 Torsion 7 2 4 18 -179.92888 -0.00000 + 77 Torsion 7 6 1 15 179.79350 0.00000 + 78 Torsion 7 6 11 8 179.24538 -0.00003 + 79 Torsion 7 6 11 10 -0.34619 -0.00003 + 80 Torsion 7 13 12 9 8.94980 -0.00000 + 81 Torsion 8 11 10 14 1.59776 -0.00000 + 82 Torsion 9 12 5 19 -122.04917 -0.00003 + 83 Torsion 9 12 5 20 -1.10174 -0.00003 + 84 Torsion 9 12 5 21 119.87318 -0.00004 + 85 Torsion 11 6 1 15 -0.45879 -0.00001 + 86 Torsion 11 6 7 13 -2.66211 0.00001 + 87 Torsion 13 7 2 16 2.67635 -0.00001 + 88 Torsion 13 12 5 19 59.57519 -0.00002 + 89 Torsion 13 12 5 20 -179.47739 -0.00002 + 90 Torsion 13 12 5 21 -58.50246 -0.00002 + 91 Torsion 15 1 3 17 -0.14499 -0.00000 + 92 Torsion 16 2 4 18 0.30803 0.00000 + 93 Torsion 17 3 4 18 0.09512 0.00000 NWChem SCF Module ----------------- @@ -21556,8 +21563,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -21572,7 +21579,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1385.6s + Forming initial guess at 642.0s Loading old vectors from job with title : @@ -21580,7 +21587,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1385.6s + Starting SCF solution at 642.0s @@ -21593,10 +21600,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.240D+07 #direct = 0.0% #cached =100.0% @@ -21604,20 +21611,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756661293 1.58D-02 2.54D-03 608.3 - 2 -644.6756990200 3.79D-04 6.94D-05 610.3 - 3 -644.6756990281 4.63D-06 1.29D-06 612.3 + 1 -644.6756658762 1.59D-02 2.55D-03 550.5 + 2 -644.6756990267 3.79D-04 6.94D-05 552.4 + 3 -644.6756990349 4.64D-06 1.29D-06 554.3 Final RHF results ------------------ - Total SCF energy = -644.675699028068 - One-electron energy = -2441.982412140886 - Two-electron energy = 1010.709326110089 - Nuclear repulsion energy = 786.597387002729 + Total SCF energy = -644.675699034869 + One-electron energy = -2441.983038671589 + Two-electron energy = 1010.709637474435 + Nuclear repulsion energy = 786.597702162285 - Time for solution = 13.4s + Time for solution = 12.7s Final eigenvalues @@ -21689,35 +21696,35 @@ aspirin MO Center= -1.4D+00, 5.1D-01, -1.7D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.325784 10 O s 83 0.288233 10 O s - 114 0.227000 13 O s 92 0.207523 11 C s - 65 0.202078 8 O s 69 0.196846 8 O s - 110 0.176695 13 O s + 87 0.325789 10 O s 83 0.288236 10 O s + 114 0.226990 13 O s 92 0.207526 11 C s + 65 0.202083 8 O s 69 0.196850 8 O s + 110 0.176687 13 O s - Vector 15 Occ=2.000000D+00 E=-1.487514D+00 + Vector 15 Occ=2.000000D+00 E=-1.487513D+00 MO Center= -1.5D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.338494 13 O s 110 0.281179 13 O s - 78 0.214143 9 O s 74 0.207657 9 O s - 101 0.200346 12 C s 87 -0.196279 10 O s - 83 -0.172126 10 O s + 114 0.338499 13 O s 110 0.281183 13 O s + 78 0.214146 9 O s 74 0.207660 9 O s + 101 0.200349 12 C s 87 -0.196270 10 O s + 83 -0.172118 10 O s Vector 16 Occ=2.000000D+00 E=-1.391521D+00 MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371709 9 O s 114 0.372045 13 O s - 74 -0.353082 9 O s 110 0.271736 13 O s - 104 -0.212411 12 C pz 73 0.161634 9 O s + 78 0.371709 9 O s 114 -0.372045 13 O s + 74 0.353082 9 O s 110 -0.271736 13 O s + 104 0.212411 12 C pz 73 -0.161634 9 O s Vector 17 Occ=2.000000D+00 E=-1.382696D+00 MO Center= -2.3D+00, -1.6D-01, 3.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395469 8 O s 87 -0.380523 10 O s - 65 0.344424 8 O s 83 -0.300791 10 O s - 94 -0.180602 11 C py 64 -0.159859 8 O s + 69 0.395467 8 O s 87 -0.380524 10 O s + 65 0.344423 8 O s 83 -0.300792 10 O s + 94 -0.180601 11 C py 64 -0.159859 8 O s Vector 18 Occ=2.000000D+00 E=-1.191572D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 @@ -21731,38 +21738,38 @@ aspirin MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236753 4 C s 47 0.237158 6 C s - 33 -0.159477 4 C s 20 -0.157191 3 C s - 51 0.155969 6 C s + 29 0.236753 4 C s 47 -0.237158 6 C s + 33 0.159477 4 C s 20 0.157191 3 C s + 51 -0.155969 6 C s Vector 20 Occ=2.000000D+00 E=-1.064550D+00 MO Center= 5.8D-01, 9.0D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.200465 1 C s 11 -0.187787 2 C s - 38 0.181781 5 C s 42 0.174673 5 C s + 38 0.181780 5 C s 42 0.174672 5 C s 56 -0.162926 7 C s Vector 21 Occ=2.000000D+00 E=-1.022169D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.269267 5 C s 42 0.267795 5 C s + 38 0.269268 5 C s 42 0.267795 5 C s 20 -0.171897 3 C s Vector 22 Occ=2.000000D+00 E=-9.257907D-01 MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.218973 11 C s 29 0.188630 4 C s + 92 0.218972 11 C s 29 0.188631 4 C s 85 -0.162126 10 O py 33 0.159151 4 C s 84 0.153823 10 O px - Vector 23 Occ=2.000000D+00 E=-8.775247D-01 + Vector 23 Occ=2.000000D+00 E=-8.775244D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.244119 13 O py 20 -0.171166 3 C s + 112 0.244119 13 O py 20 -0.171167 3 C s 116 0.153534 13 O py 49 -0.150024 6 C py Vector 24 Occ=2.000000D+00 E=-8.372270D-01 @@ -21770,79 +21777,79 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.215602 7 C px 85 -0.206027 10 O py - 48 -0.160514 6 C px 92 0.156068 11 C s + 48 -0.160515 6 C px 92 0.156068 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044857D-01 + Vector 25 Occ=2.000000D+00 E=-8.044856D-01 MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187953 13 O py 58 -0.181160 7 C py - 85 -0.180932 10 O py 94 0.164969 11 C py - 101 0.153667 12 C s + 112 -0.187952 13 O py 58 0.181160 7 C py + 85 0.180933 10 O py 94 -0.164969 11 C py + 101 -0.153667 12 C s - Vector 26 Occ=2.000000D+00 E=-7.344755D-01 + Vector 26 Occ=2.000000D+00 E=-7.344754D-01 MO Center= -3.0D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206132 11 C py 85 -0.197737 10 O py - 13 -0.170365 2 C py 22 0.167056 3 C py + 94 -0.206132 11 C py 85 0.197737 10 O py + 13 0.170365 2 C py 22 -0.167057 3 C py - Vector 27 Occ=2.000000D+00 E=-7.187721D-01 + Vector 27 Occ=2.000000D+00 E=-7.187722D-01 MO Center= -7.9D-01, -3.2D-01, -7.9D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.270662 8 O s 84 0.239585 10 O px - 111 -0.184992 13 O px 66 -0.167451 8 O px - 67 -0.157719 8 O py 88 0.153709 10 O px + 69 0.270663 8 O s 84 0.239586 10 O px + 111 -0.184993 13 O px 66 -0.167452 8 O px + 67 -0.157716 8 O py 88 0.153710 10 O px Vector 28 Occ=2.000000D+00 E=-6.994010D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.243054 9 O py 103 0.226084 12 C py - 78 -0.210847 9 O s 77 -0.204520 9 O pz - 41 0.183133 5 C pz 101 0.178068 12 C s - 105 0.173741 12 C s 42 -0.166076 5 C s + 76 0.243053 9 O py 103 0.226080 12 C py + 78 -0.210850 9 O s 77 -0.204523 9 O pz + 41 0.183133 5 C pz 101 0.178069 12 C s + 105 0.173740 12 C s 42 -0.166075 5 C s Vector 29 Occ=2.000000D+00 E=-6.936692D-01 MO Center= 2.7D-01, 7.7D-01, 3.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.289043 13 O pz 103 -0.187487 12 C py - 117 0.187127 13 O pz 78 -0.181166 9 O s - 77 -0.179955 9 O pz + 113 0.289043 13 O pz 103 -0.187488 12 C py + 117 0.187127 13 O pz 78 -0.181162 9 O s + 77 -0.179950 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.751076D-01 + Vector 30 Occ=2.000000D+00 E=-6.751075D-01 MO Center= -2.4D-02, -3.9D-01, 4.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.203043 10 O px 57 0.179763 7 C px - 111 0.157958 13 O px 67 -0.153991 8 O py - 69 0.153397 8 O s 22 0.152007 3 C py + 84 0.203040 10 O px 57 0.179762 7 C px + 111 0.157956 13 O px 67 -0.153989 8 O py + 69 0.153395 8 O s 22 0.152006 3 C py - Vector 31 Occ=2.000000D+00 E=-6.681175D-01 + Vector 31 Occ=2.000000D+00 E=-6.681176D-01 MO Center= 2.9D-01, -5.4D-01, 7.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209257 8 O px 31 0.171585 4 C py - 111 -0.171735 13 O px 30 -0.162489 4 C px + 66 0.209260 8 O px 31 0.171585 4 C py + 111 -0.171735 13 O px 30 -0.162487 4 C px 22 0.158076 3 C py 51 -0.155302 6 C s - Vector 32 Occ=2.000000D+00 E=-6.479598D-01 + Vector 32 Occ=2.000000D+00 E=-6.479601D-01 MO Center= -1.6D+00, 2.4D-01, -1.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.399418 10 O pz 90 0.278646 10 O pz - 95 0.273221 11 C pz 68 0.227656 8 O pz + 86 0.399417 10 O pz 90 0.278645 10 O pz + 95 0.273218 11 C pz 68 0.227656 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360974D-01 + Vector 33 Occ=2.000000D+00 E=-6.360975D-01 MO Center= 2.5D-01, 5.6D-02, -3.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207996 1 C px 12 0.207381 2 C px - 39 0.169614 5 C px 57 -0.151983 7 C px + 3 0.207997 1 C px 12 0.207381 2 C px + 39 0.169612 5 C px 57 -0.151982 7 C px - Vector 34 Occ=2.000000D+00 E=-6.258108D-01 + Vector 34 Occ=2.000000D+00 E=-6.258109D-01 MO Center= 6.4D-01, -6.3D-01, -5.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -21850,343 +21857,343 @@ aspirin 12 0.189590 2 C px 49 -0.186963 6 C py 122 0.180875 16 H s 120 -0.155967 15 H s - Vector 35 Occ=2.000000D+00 E=-5.914088D-01 + Vector 35 Occ=2.000000D+00 E=-5.914089D-01 MO Center= -8.9D-01, -4.7D-02, -5.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287310 10 O px 66 0.263041 8 O px - 88 0.185321 10 O px 93 -0.184032 11 C px - 70 0.168790 8 O px 85 0.168320 10 O py + 84 0.287311 10 O px 66 0.263041 8 O px + 88 0.185322 10 O px 93 -0.184032 11 C px + 70 0.168790 8 O px 85 0.168318 10 O py Vector 36 Occ=2.000000D+00 E=-5.853445D-01 MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.298102 9 O pz 41 0.270806 5 C pz - 113 0.254648 13 O pz 104 -0.216959 12 C pz - 117 0.191128 13 O pz 81 0.180159 9 O pz + 77 0.298102 9 O pz 41 0.270803 5 C pz + 113 0.254649 13 O pz 104 -0.216959 12 C pz + 117 0.191129 13 O pz 81 0.180159 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.766296D-01 + Vector 37 Occ=2.000000D+00 E=-5.766295D-01 MO Center= 2.8D-01, 1.8D+00, -7.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266385 5 C py 41 0.236572 5 C pz - 130 0.235016 20 H s 22 -0.174261 3 C py - 131 0.170579 20 H s + 40 0.266385 5 C py 41 0.236575 5 C pz + 130 0.235018 20 H s 22 -0.174261 3 C py + 131 0.170581 20 H s Vector 38 Occ=2.000000D+00 E=-5.620013D-01 MO Center= 7.4D-01, 9.3D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301246 13 O px 39 -0.281291 5 C px - 115 0.216490 13 O px 21 -0.198841 3 C px - 30 0.184467 4 C px 43 -0.171957 5 C px - 3 0.166003 1 C px 128 0.161209 19 H s + 111 -0.301247 13 O px 39 0.281291 5 C px + 115 -0.216491 13 O px 21 0.198840 3 C px + 30 -0.184467 4 C px 43 0.171957 5 C px + 3 -0.166001 1 C px 128 -0.161212 19 H s Vector 39 Occ=2.000000D+00 E=-5.385676D-01 MO Center= 6.6D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.221602 4 C py 22 -0.204310 3 C py - 4 0.188576 1 C py 13 -0.186586 2 C py + 4 0.188576 1 C py 13 -0.186587 2 C py 124 0.162745 17 H s Vector 40 Occ=2.000000D+00 E=-5.223703D-01 MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.226534 9 O px 30 -0.205674 4 C px - 57 -0.203726 7 C px 3 -0.190070 1 C px - 21 0.190150 3 C px 12 0.163831 2 C px + 75 0.226534 9 O px 30 -0.205675 4 C px + 57 -0.203725 7 C px 3 -0.190071 1 C px + 21 0.190150 3 C px 12 0.163830 2 C px 79 0.160201 9 O px Vector 41 Occ=2.000000D+00 E=-5.195577D-01 MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217505 13 O pz 86 0.198949 10 O pz + 113 0.217505 13 O pz 86 0.198948 10 O pz 5 -0.179788 1 C pz 117 0.173714 13 O pz - 32 -0.169052 4 C pz 90 0.162203 10 O pz + 32 -0.169052 4 C pz 90 0.162202 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.872948D-01 + Vector 42 Occ=2.000000D+00 E=-4.872951D-01 MO Center= -1.5D+00, -1.7D-01, 8.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.393238 8 O pz 86 -0.317566 10 O pz - 72 0.301453 8 O pz 90 -0.278187 10 O pz - 111 -0.170424 13 O px 95 0.156021 11 C pz + 68 0.393237 8 O pz 86 -0.317564 10 O pz + 72 0.301452 8 O pz 90 -0.278185 10 O pz + 111 -0.170428 13 O px 95 0.156020 11 C pz - Vector 43 Occ=2.000000D+00 E=-4.715542D-01 + Vector 43 Occ=2.000000D+00 E=-4.715543D-01 MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.308778 9 O px 111 0.309602 13 O px - 67 0.300787 8 O py 115 0.263516 13 O px - 79 -0.238563 9 O px 71 0.216651 8 O py - 86 -0.188876 10 O pz 51 0.175014 6 C s - 90 -0.160218 10 O pz + 75 -0.308781 9 O px 111 0.309602 13 O px + 67 0.300784 8 O py 115 0.263516 13 O px + 79 -0.238565 9 O px 71 0.216650 8 O py + 86 -0.188881 10 O pz 51 0.175013 6 C s + 90 -0.160222 10 O pz - Vector 44 Occ=2.000000D+00 E=-4.639858D-01 + Vector 44 Occ=2.000000D+00 E=-4.639860D-01 MO Center= -1.2D+00, -1.2D-02, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.353475 8 O py 66 -0.268681 8 O px - 71 0.255064 8 O py 52 -0.243521 6 C px - 75 0.226211 9 O px 85 0.184686 10 O py - 89 0.185562 10 O py 70 -0.183005 8 O px - 48 -0.174714 6 C px 79 0.171868 9 O px + 67 0.353479 8 O py 66 -0.268682 8 O px + 71 0.255066 8 O py 52 -0.243522 6 C px + 75 0.226207 9 O px 85 0.184689 10 O py + 89 0.185564 10 O py 70 -0.183006 8 O px + 48 -0.174714 6 C px 79 0.171865 9 O px - Vector 45 Occ=2.000000D+00 E=-4.543410D-01 + Vector 45 Occ=2.000000D+00 E=-4.543409D-01 MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.526477 9 O py 80 0.380322 9 O py - 114 0.186662 13 O s 117 0.182857 13 O pz - 113 0.177378 13 O pz 40 0.158042 5 C py + 114 0.186662 13 O s 117 0.182856 13 O pz + 113 0.177376 13 O pz 40 0.158042 5 C py 42 -0.152814 5 C s Vector 46 Occ=2.000000D+00 E=-3.657122D-01 MO Center= 5.4D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321937 6 C pz 54 0.290348 6 C pz - 32 -0.283632 4 C pz 36 -0.234619 4 C pz - 14 -0.213680 2 C pz 5 0.183762 1 C pz - 18 -0.175993 2 C pz 68 -0.171603 8 O pz + 50 0.321937 6 C pz 54 0.290347 6 C pz + 32 -0.283631 4 C pz 36 -0.234619 4 C pz + 14 -0.213681 2 C pz 5 0.183763 1 C pz + 18 -0.175994 2 C pz 68 -0.171602 8 O pz Vector 47 Occ=2.000000D+00 E=-3.537228D-01 MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.295679 3 C pz 59 -0.294436 7 C pz - 27 0.252516 3 C pz 14 -0.241511 2 C pz - 5 0.228775 1 C pz 63 -0.216607 7 C pz - 18 -0.207952 2 C pz 9 0.192950 1 C pz - 113 0.151802 13 O pz + 27 0.252516 3 C pz 14 -0.241510 2 C pz + 5 0.228774 1 C pz 63 -0.216607 7 C pz + 18 -0.207951 2 C pz 9 0.192950 1 C pz + 113 0.151803 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.428804D-02 + Vector 48 Occ=0.000000D+00 E= 7.428811D-02 MO Center= -8.8D-02, -1.2D+00, -3.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.425990 4 C pz 54 0.379638 6 C pz - 9 -0.310982 1 C pz 63 -0.277835 7 C pz - 72 -0.266541 8 O pz 95 0.265897 11 C pz + 36 0.425990 4 C pz 54 0.379636 6 C pz + 9 -0.310983 1 C pz 63 -0.277836 7 C pz + 72 -0.266539 8 O pz 95 0.265895 11 C pz 99 0.267166 11 C pz 32 0.264084 4 C pz - 50 0.216970 6 C pz 68 -0.214877 8 O pz + 50 0.216970 6 C pz 68 -0.214876 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.278563D-01 + Vector 49 Occ=0.000000D+00 E= 1.278562D-01 MO Center= 8.0D-01, -1.4D+00, -5.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501783 1 C pz 18 0.487892 2 C pz - 27 -0.477997 3 C pz 63 -0.457898 7 C pz - 59 -0.303739 7 C pz 5 0.271541 1 C pz + 9 0.501782 1 C pz 18 0.487892 2 C pz + 27 -0.477996 3 C pz 63 -0.457897 7 C pz + 59 -0.303738 7 C pz 5 0.271541 1 C pz 14 0.263600 2 C pz 23 -0.254220 3 C pz 105 0.150915 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698494D-01 + Vector 50 Occ=0.000000D+00 E= 1.698495D-01 MO Center= 5.3D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.576683 12 C px 129 0.539519 19 H s - 133 -0.489497 21 H s 102 0.485219 12 C px - 79 -0.450486 9 O px 75 -0.336724 9 O px - 43 0.313229 5 C px 61 -0.286984 7 C px - 15 0.266126 2 C s 51 -0.249056 6 C s + 106 0.576682 12 C px 129 0.539530 19 H s + 133 -0.489485 21 H s 102 0.485217 12 C px + 79 -0.450485 9 O px 75 -0.336722 9 O px + 43 0.313228 5 C px 61 -0.286981 7 C px + 15 0.266126 2 C s 51 -0.249058 6 C s - Vector 51 Occ=0.000000D+00 E= 2.117560D-01 + Vector 51 Occ=0.000000D+00 E= 2.117556D-01 MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.384613 14 H s 87 -0.855629 10 O s - 42 -0.666152 5 C s 129 0.544711 19 H s - 96 0.494496 11 C s 52 0.471593 6 C px - 88 0.453285 10 O px 60 -0.435776 7 C s - 133 0.366323 21 H s 33 -0.334458 4 C s + 119 1.384611 14 H s 87 -0.855626 10 O s + 42 -0.666152 5 C s 129 0.544713 19 H s + 96 0.494495 11 C s 52 0.471595 6 C px + 88 0.453282 10 O px 60 -0.435775 7 C s + 133 0.366326 21 H s 33 -0.334451 4 C s - Vector 52 Occ=0.000000D+00 E= 2.199354D-01 + Vector 52 Occ=0.000000D+00 E= 2.199357D-01 MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.600131 11 C pz 36 -0.529506 4 C pz - 95 0.430384 11 C pz 27 0.394665 3 C pz - 18 0.371370 2 C pz 72 -0.366741 8 O pz - 54 -0.334294 6 C pz 68 -0.250538 8 O pz - 32 -0.225014 4 C pz 90 -0.217635 10 O pz + 99 0.600128 11 C pz 36 -0.529505 4 C pz + 95 0.430383 11 C pz 27 0.394665 3 C pz + 18 0.371369 2 C pz 72 -0.366740 8 O pz + 54 -0.334293 6 C pz 68 -0.250538 8 O pz + 32 -0.225013 4 C pz 90 -0.217633 10 O pz Vector 53 Occ=0.000000D+00 E= 2.333384D-01 MO Center= 1.5D+00, -1.8D+00, -9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.198353 18 H s 33 -1.002856 4 C s - 125 0.965235 17 H s 123 0.911372 16 H s - 24 -0.834000 3 C s 15 -0.604966 2 C s - 42 0.601191 5 C s 121 0.548575 15 H s - 34 -0.498207 4 C px 6 -0.464359 1 C s + 127 1.198355 18 H s 33 -1.002855 4 C s + 125 0.965236 17 H s 123 0.911371 16 H s + 24 -0.834003 3 C s 15 -0.604966 2 C s + 42 0.601188 5 C s 121 0.548578 15 H s + 34 -0.498208 4 C px 6 -0.464359 1 C s - Vector 54 Occ=0.000000D+00 E= 2.566910D-01 + Vector 54 Occ=0.000000D+00 E= 2.566916D-01 MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360894 5 C s 133 -1.367593 21 H s - 131 -0.991982 20 H s 129 -0.909130 19 H s - 119 0.581186 14 H s 105 -0.514991 12 C s - 123 -0.465153 16 H s 44 0.369097 5 C py - 16 0.340477 2 C px 114 0.325561 13 O s + 42 2.360895 5 C s 133 -1.367588 21 H s + 131 -0.991991 20 H s 129 -0.909129 19 H s + 119 0.581187 14 H s 105 -0.514988 12 C s + 123 -0.465148 16 H s 44 0.369100 5 C py + 16 0.340471 2 C px 114 0.325562 13 O s - Vector 55 Occ=0.000000D+00 E= 2.853216D-01 + Vector 55 Occ=0.000000D+00 E= 2.853215D-01 MO Center= 1.1D+00, -1.2D+00, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.391593 17 H s 123 -1.369246 16 H s - 24 -1.303361 3 C s 15 0.881732 2 C s - 131 0.863661 20 H s 121 0.858279 15 H s - 26 0.660895 3 C py 16 0.621850 2 C px - 17 0.550408 2 C py 7 0.527751 1 C px + 125 -1.391591 17 H s 123 1.369244 16 H s + 24 1.303358 3 C s 15 -0.881732 2 C s + 131 -0.863654 20 H s 121 -0.858285 15 H s + 26 -0.660895 3 C py 16 -0.621848 2 C px + 17 -0.550406 2 C py 7 -0.527754 1 C px - Vector 56 Occ=0.000000D+00 E= 2.954121D-01 + Vector 56 Occ=0.000000D+00 E= 2.954123D-01 MO Center= 5.5D-01, 1.6D+00, -5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.412749 20 H s 45 -1.028107 5 C pz - 127 0.853129 18 H s 129 -0.837474 19 H s + 131 1.412752 20 H s 45 -1.028106 5 C pz + 127 0.853136 18 H s 129 -0.837438 19 H s 33 -0.803010 4 C s 121 -0.789100 15 H s - 6 0.710839 1 C s 133 -0.686626 21 H s - 123 0.586788 16 H s 24 0.533987 3 C s + 6 0.710842 1 C s 133 -0.686664 21 H s + 123 0.586780 16 H s 24 0.533982 3 C s Vector 57 Occ=0.000000D+00 E= 3.139601D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.931559 18 H s 123 -1.620028 16 H s - 6 1.434118 1 C s 34 -1.364016 4 C px - 16 1.237198 2 C px 33 -0.870965 4 C s - 60 0.732550 7 C s 35 0.599653 4 C py - 51 -0.590260 6 C s 131 -0.577437 20 H s + 127 1.931538 18 H s 123 -1.620028 16 H s + 6 1.434117 1 C s 34 -1.363995 4 C px + 16 1.237182 2 C px 33 -0.870968 4 C s + 60 0.732533 7 C s 35 0.599643 4 C py + 51 -0.590254 6 C s 131 -0.577462 20 H s Vector 58 Occ=0.000000D+00 E= 3.202984D-01 MO Center= 3.3D-01, 1.8D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.352053 17 H s 26 1.169338 3 C py - 121 -1.144938 15 H s 43 -1.001268 5 C px - 129 -0.975224 19 H s 133 0.967221 21 H s - 7 -0.865531 1 C px 62 0.812643 7 C py - 15 0.799918 2 C s 16 -0.794579 2 C px + 125 1.352091 17 H s 26 1.169381 3 C py + 121 -1.144947 15 H s 43 -1.001249 5 C px + 129 -0.975229 19 H s 133 0.967190 21 H s + 7 -0.865553 1 C px 62 0.812685 7 C py + 15 0.799904 2 C s 16 -0.794640 2 C px - Vector 59 Occ=0.000000D+00 E= 3.306644D-01 - MO Center= 7.2D-02, 5.6D-01, -3.1D-01, r^2= 1.5D+01 + Vector 59 Occ=0.000000D+00 E= 3.306646D-01 + MO Center= 7.1D-02, 5.6D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.396359 15 H s 129 -1.316330 19 H s - 125 -1.132874 17 H s 43 -1.123366 5 C px - 133 1.087996 21 H s 26 -1.061293 3 C py - 7 1.023163 1 C px 60 0.744086 7 C s - 51 -0.706447 6 C s 52 -0.702712 6 C px + 121 1.396345 15 H s 129 -1.316362 19 H s + 125 -1.132845 17 H s 43 -1.123384 5 C px + 133 1.087998 21 H s 26 -1.061261 3 C py + 7 1.023144 1 C px 60 0.744078 7 C s + 51 -0.706428 6 C s 52 -0.702699 6 C px Vector 60 Occ=0.000000D+00 E= 3.513151D-01 MO Center= 3.4D-01, 4.0D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.709901 12 C s 44 1.066415 5 C py - 15 -0.900075 2 C s 114 -0.868575 13 O s - 121 0.801245 15 H s 131 -0.586184 20 H s - 8 0.524621 1 C py 35 0.519973 4 C py - 9 -0.505039 1 C pz 60 0.487624 7 C s + 105 1.709905 12 C s 44 1.066421 5 C py + 15 -0.900070 2 C s 114 -0.868579 13 O s + 121 0.801232 15 H s 131 -0.586198 20 H s + 8 0.524617 1 C py 35 0.519973 4 C py + 9 -0.505034 1 C pz 60 0.487624 7 C s Vector 61 Occ=0.000000D+00 E= 3.717558D-01 MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.659080 15 H s 8 0.653166 1 C py - 62 0.653504 7 C py 54 -0.633547 6 C pz - 114 -0.605271 13 O s 24 0.597322 3 C s - 15 -0.574520 2 C s 35 0.531174 4 C py - 96 -0.508928 11 C s 18 -0.461049 2 C pz + 121 0.659081 15 H s 8 0.653167 1 C py + 62 0.653512 7 C py 54 -0.633551 6 C pz + 114 -0.605268 13 O s 24 0.597327 3 C s + 15 -0.574519 2 C s 35 0.531173 4 C py + 96 -0.508917 11 C s 18 -0.461047 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.061899D-01 + Vector 62 Occ=0.000000D+00 E= 4.061901D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.194006 12 C s 42 -2.001516 5 C s - 44 1.632964 5 C py 107 1.491505 12 C py - 45 -1.006657 5 C pz 33 -0.706539 4 C s - 108 -0.705400 12 C pz 96 0.662946 11 C s - 17 -0.540560 2 C py 16 0.448482 2 C px + 105 -2.194026 12 C s 42 2.001518 5 C s + 44 -1.632964 5 C py 107 -1.491501 12 C py + 45 1.006663 5 C pz 33 0.706534 4 C s + 108 0.705392 12 C pz 96 -0.662946 11 C s + 17 0.540556 2 C py 16 -0.448469 2 C px - Vector 63 Occ=0.000000D+00 E= 4.211926D-01 + Vector 63 Occ=0.000000D+00 E= 4.211925D-01 MO Center= 4.2D-01, -1.2D+00, -7.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.846429 7 C s 33 -1.767977 4 C s - 24 1.665216 3 C s 26 1.265063 3 C py - 34 1.141865 4 C px 96 1.100713 11 C s - 51 -1.022599 6 C s 69 -1.003098 8 O s - 15 -0.986758 2 C s 17 -0.943110 2 C py + 60 1.846442 7 C s 33 -1.767974 4 C s + 24 1.665214 3 C s 26 1.265066 3 C py + 34 1.141863 4 C px 96 1.100708 11 C s + 51 -1.022599 6 C s 69 -1.003106 8 O s + 15 -0.986764 2 C s 17 -0.943115 2 C py Vector 64 Occ=0.000000D+00 E= 4.292859D-01 MO Center= -7.7D-01, -3.5D-01, 5.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.124600 11 C s 6 1.582716 1 C s - 60 -1.361083 7 C s 52 1.097987 6 C px - 25 0.886741 3 C px 33 -0.849818 4 C s - 87 -0.763828 10 O s 89 0.760494 10 O py - 62 0.743765 7 C py 15 0.712405 2 C s + 96 2.124602 11 C s 6 1.582714 1 C s + 60 -1.361070 7 C s 52 1.097989 6 C px + 25 0.886741 3 C px 33 -0.849819 4 C s + 87 -0.763828 10 O s 89 0.760491 10 O py + 62 0.743751 7 C py 15 0.712392 2 C s - Vector 65 Occ=0.000000D+00 E= 4.576840D-01 + Vector 65 Occ=0.000000D+00 E= 4.576839D-01 MO Center= -4.1D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.877742 11 C s 33 1.705018 4 C s - 6 -1.477268 1 C s 69 -1.334713 8 O s - 25 -1.294531 3 C px 97 -1.046878 11 C px - 34 -1.030297 4 C px 17 0.902313 2 C py - 53 -0.857820 6 C py 78 -0.810193 9 O s + 96 1.877722 11 C s 33 1.705012 4 C s + 6 -1.477284 1 C s 69 -1.334706 8 O s + 25 -1.294531 3 C px 97 -1.046868 11 C px + 34 -1.030294 4 C px 17 0.902307 2 C py + 53 -0.857830 6 C py 78 -0.810216 9 O s Vector 66 Occ=0.000000D+00 E= 4.848443D-01 MO Center= 2.0D-01, 7.1D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.710681 9 O s 60 -1.681002 7 C s - 108 -1.677982 12 C pz 96 1.194391 11 C s - 33 1.113603 4 C s 105 -1.095583 12 C s - 42 -1.052206 5 C s 107 1.042203 12 C py - 8 0.921913 1 C py 16 -0.835412 2 C px + 78 -1.710632 9 O s 60 1.681041 7 C s + 108 1.677927 12 C pz 96 -1.194416 11 C s + 33 -1.113607 4 C s 105 1.095552 12 C s + 42 1.052191 5 C s 107 -1.042201 12 C py + 8 -0.921963 1 C py 16 0.835440 2 C px - Vector 67 Occ=0.000000D+00 E= 4.985374D-01 + Vector 67 Occ=0.000000D+00 E= 4.985375D-01 MO Center= 1.1D+00, -1.7D+00, -5.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.566893 2 C s 24 -2.277060 3 C s - 35 -2.075919 4 C py 7 1.469439 1 C px - 17 -1.422617 2 C py 6 1.349166 1 C s - 97 -1.275683 11 C px 52 -1.265491 6 C px - 33 -1.081586 4 C s 69 -0.896575 8 O s + 15 2.567327 2 C s 24 -2.276372 3 C s + 35 -2.075958 4 C py 7 1.469128 1 C px + 17 -1.422403 2 C py 6 1.349699 1 C s + 97 -1.276193 11 C px 52 -1.265731 6 C px + 33 -1.081597 4 C s 69 -0.896874 8 O s - Vector 68 Occ=0.000000D+00 E= 4.989191D-01 - MO Center= 9.3D-02, -7.5D-02, 2.1D-01, r^2= 8.2D+00 + Vector 68 Occ=0.000000D+00 E= 4.989190D-01 + MO Center= 9.3D-02, -7.4D-02, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.005853 6 C py 8 1.911021 1 C py - 60 -1.615576 7 C s 108 1.521298 12 C pz - 24 1.393431 3 C s 78 -1.193595 9 O s - 51 -1.149140 6 C s 114 1.104451 13 O s - 6 1.077681 1 C s 97 -1.023181 11 C px + 53 2.005597 6 C py 8 1.910868 1 C py + 60 -1.615716 7 C s 108 1.521556 12 C pz + 24 1.394563 3 C s 78 -1.193789 9 O s + 51 -1.149033 6 C s 114 1.104712 13 O s + 6 1.076986 1 C s 97 -1.022509 11 C px - Vector 69 Occ=0.000000D+00 E= 5.390067D-01 + Vector 69 Occ=0.000000D+00 E= 5.390065D-01 MO Center= 2.9D-01, 2.4D-01, -4.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.592071 7 C s 51 2.251970 6 C s - 17 -1.561769 2 C py 108 1.441541 12 C pz - 98 1.381747 11 C py 6 -1.316865 1 C s - 116 1.139782 13 O py 8 -1.122476 1 C py - 53 -1.065645 6 C py 107 1.054621 12 C py + 60 2.592071 7 C s 51 2.251974 6 C s + 17 -1.561767 2 C py 108 1.441539 12 C pz + 98 1.381747 11 C py 6 -1.316872 1 C s + 116 1.139782 13 O py 8 -1.122483 1 C py + 53 -1.065645 6 C py 107 1.054618 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -22199,13 +22206,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01812808 y = -0.01529197 z = 0.08675690 + x = -0.01812583 y = -0.01528981 z = 0.08675952 moments of inertia (a.u.) ------------------ - 2437.352073350907 66.556313748349 47.817763072057 - 66.556313748349 1557.340694817479 -53.060079279192 - 47.817763072057 -53.060079279192 3620.732627289560 + 2437.351457946056 66.564038548112 47.821345168305 + 66.564038548112 1557.337367013037 -53.058966194707 + 47.821345168305 -53.058966194707 3620.726145478163 Mulliken analysis of the total density -------------------------------------- @@ -22239,25 +22246,25 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 94.000000 + 0 0 0 0 0.000000 0.000000 94.000000 - 1 1 0 0 0.768265 0.000000 2.078401 - 1 0 1 0 0.245992 0.000000 1.196863 - 1 0 0 1 -0.888206 0.000000 6.352127 + 1 1 0 0 0.768264 0.000000 2.078587 + 1 0 1 0 0.245983 0.000000 1.197046 + 1 0 0 1 -0.888221 0.000000 6.352344 - 2 2 0 0 -53.283982 0.000000 737.077705 - 2 1 1 0 -7.386053 0.000000 -47.571006 - 2 1 0 1 -0.202601 0.000000 -28.334638 - 2 0 2 0 -44.821286 0.000000 1260.210039 - 2 0 1 1 -3.596931 0.000000 14.576131 - 2 0 0 2 -62.319446 0.000000 98.699883 + 2 2 0 0 -53.283972 0.000000 737.075317 + 2 1 1 0 -7.385999 0.000000 -47.575107 + 2 1 0 1 -0.202409 0.000000 -28.336338 + 2 0 2 0 -44.821239 0.000000 1260.209065 + 2 0 1 1 -3.596855 0.000000 14.575665 + 2 0 0 2 -62.319490 0.000000 98.700561 Parallel integral file used 513 records with 0 large values Line search: - step= 1.00 grad=-2.8D-06 hess= 6.8D-07 energy= -644.675699 mode=downhill - new step= 2.04 predicted energy= -644.675700 + step= 1.00 grad=-2.8D-06 hess= 6.9D-07 energy= -644.675699 mode=downhill + new step= 2.03 predicted energy= -644.675700 -------- Step 15 @@ -22271,27 +22278,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32922200 -2.30265735 0.18190129 - 2 C 6.0000 1.96924546 -0.86342639 -0.34195462 - 3 C 6.0000 0.88918682 -2.95260391 0.14501134 - 4 C 6.0000 2.04257791 -2.22798088 -0.12082576 - 5 C 6.0000 0.43111474 3.44687980 -0.30290419 - 6 C 6.0000 -0.42602536 -0.92849722 -0.04370009 - 7 C 6.0000 0.74623556 -0.22027978 -0.30048778 - 8 O 8.0000 -2.78420334 -1.01477660 0.23626338 - 9 O 8.0000 0.49596168 1.86955648 1.52130446 - 10 O 8.0000 -1.88404369 0.96952938 -0.21697177 - 11 C 6.0000 -1.78608632 -0.35765398 0.01051835 - 12 C 6.0000 0.54366672 2.11127230 0.34158498 - 13 O 8.0000 0.75313090 1.13667959 -0.59768720 - 14 H 1.0000 -2.78343883 1.28204060 -0.15060107 - 15 H 1.0000 -1.23122578 -2.84390750 0.38132983 - 16 H 1.0000 2.84479397 -0.28423245 -0.55139106 - 17 H 1.0000 0.93906531 -4.00866170 0.31951600 - 18 H 1.0000 2.99470936 -2.72014816 -0.15410839 - 19 H 1.0000 -0.40340998 3.44051793 -0.99002279 - 20 H 1.0000 0.28678018 4.20324566 0.45158418 - 21 H 1.0000 1.32679477 3.65933304 -0.87127487 + 1 C 6.0000 -0.32922235 -2.30265625 0.18190836 + 2 C 6.0000 1.96924585 -0.86342924 -0.34196349 + 3 C 6.0000 0.88918576 -2.95260239 0.14501704 + 4 C 6.0000 2.04257672 -2.22798224 -0.12082932 + 5 C 6.0000 0.43110900 3.44687821 -0.30289772 + 6 C 6.0000 -0.42602370 -0.92849647 -0.04369742 + 7 C 6.0000 0.74623770 -0.22028142 -0.30049045 + 8 O 8.0000 -2.78420350 -1.01476735 0.23625069 + 9 O 8.0000 0.49597103 1.86955731 1.52130973 + 10 O 8.0000 -1.88403710 0.96952983 -0.21697974 + 11 C 6.0000 -1.78608362 -0.35765158 0.01051326 + 12 C 6.0000 0.54367169 2.11127196 0.34159042 + 13 O 8.0000 0.75313460 1.13668025 -0.59768533 + 14 H 1.0000 -2.78343465 1.28204359 -0.15061648 + 15 H 1.0000 -1.23122538 -2.84390539 0.38134361 + 16 H 1.0000 2.84479478 -0.28423735 -0.55140608 + 17 H 1.0000 0.93906434 -4.00865916 0.31952816 + 18 H 1.0000 2.99470739 -2.72015132 -0.15411538 + 19 H 1.0000 -0.40341731 3.44050661 -0.99001497 + 20 H 1.0000 0.28677028 4.20324345 0.45159002 + 21 H 1.0000 1.32678656 3.65933787 -0.87127070 Atomic Mass ----------- @@ -22301,13 +22308,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.6501533766 + Effective nuclear repulsion energy (a.u.) 786.6502809240 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.0881370491 1.2215450281 6.4121502500 + 2.0884280036 1.2216738012 6.4120389508 NWChem SCF Module ----------------- @@ -22324,8 +22331,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -22340,7 +22347,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1435.8s + Forming initial guess at 656.7s Loading old vectors from job with title : @@ -22348,7 +22355,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1435.8s + Starting SCF solution at 656.7s @@ -22361,10 +22368,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.240D+07 #direct = 0.0% #cached =100.0% @@ -22372,20 +22379,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756642496 1.65D-02 2.64D-03 622.1 - 2 -644.6756997931 3.82D-04 6.91D-05 624.1 - 3 -644.6756998015 4.80D-06 1.34D-06 626.4 + 1 -644.6756646118 1.64D-02 2.63D-03 563.6 + 2 -644.6756998047 3.82D-04 6.91D-05 565.5 + 3 -644.6756998130 4.78D-06 1.34D-06 567.4 Final RHF results ------------------ - Total SCF energy = -644.675699801518 - One-electron energy = -2442.086944115506 - Two-electron energy = 1010.761090937433 - Nuclear repulsion energy = 786.650153376554 + Total SCF energy = -644.675699813017 + One-electron energy = -2442.087199955362 + Two-electron energy = 1010.761219218330 + Nuclear repulsion energy = 786.650280924016 - Time for solution = 13.7s + Time for solution = 12.8s Final eigenvalues @@ -22454,507 +22461,507 @@ aspirin ------------------------------------- Vector 14 Occ=2.000000D+00 E=-1.498233D+00 - MO Center= -1.3D+00, 5.2D-01, 5.7D-04, r^2= 3.0D+00 + MO Center= -1.3D+00, 5.2D-01, 5.6D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.324828 10 O s 83 0.287385 10 O s - 114 0.228990 13 O s 92 0.206698 11 C s - 65 0.201168 8 O s 69 0.196014 8 O s - 110 0.178321 13 O s + 87 0.324843 10 O s 83 0.287398 10 O s + 114 0.228958 13 O s 92 0.206711 11 C s + 65 0.201183 8 O s 69 0.196029 8 O s + 110 0.178294 13 O s Vector 15 Occ=2.000000D+00 E=-1.487540D+00 MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.337473 13 O s 110 0.280360 13 O s - 78 0.213224 9 O s 74 0.206774 9 O s - 101 0.199607 12 C s 87 -0.198183 10 O s - 83 -0.173811 10 O s + 114 0.337491 13 O s 110 0.280374 13 O s + 78 0.213238 9 O s 74 0.206788 9 O s + 101 0.199618 12 C s 87 -0.198151 10 O s + 83 -0.173782 10 O s Vector 16 Occ=2.000000D+00 E=-1.391531D+00 MO Center= 5.5D-01, 1.5D+00, 5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.371953 9 O s 114 -0.371894 13 O s - 74 0.353278 9 O s 110 -0.271575 13 O s - 104 0.212407 12 C pz 73 -0.161727 9 O s + 78 0.371950 9 O s 114 -0.371896 13 O s + 74 0.353275 9 O s 110 -0.271576 13 O s + 104 0.212406 12 C pz 73 -0.161726 9 O s Vector 17 Occ=2.000000D+00 E=-1.382701D+00 MO Center= -2.3D+00, -1.6D-01, 3.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395677 8 O s 87 -0.380390 10 O s - 65 0.344592 8 O s 83 -0.300676 10 O s - 94 -0.180346 11 C py 64 -0.159935 8 O s + 69 0.395673 8 O s 87 -0.380394 10 O s + 65 0.344589 8 O s 83 -0.300679 10 O s + 94 -0.180346 11 C py 64 -0.159934 8 O s Vector 18 Occ=2.000000D+00 E=-1.191561D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.202197 6 C s 2 0.183071 1 C s + 47 0.202196 6 C s 2 0.183071 1 C s 56 0.176264 7 C s 11 0.170695 2 C s - 29 0.170358 4 C s 20 0.169223 3 C s + 29 0.170359 4 C s 20 0.169223 3 C s Vector 19 Occ=2.000000D+00 E=-1.073262D+00 MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236673 4 C s 47 0.236915 6 C s - 33 -0.159445 4 C s 20 -0.157522 3 C s - 51 0.155731 6 C s + 29 0.236674 4 C s 47 -0.236918 6 C s + 33 0.159445 4 C s 20 0.157519 3 C s + 51 -0.155733 6 C s Vector 20 Occ=2.000000D+00 E=-1.064556D+00 MO Center= 5.8D-01, 8.8D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200532 1 C s 11 -0.188002 2 C s - 38 0.181615 5 C s 42 0.174528 5 C s - 56 -0.162660 7 C s + 2 0.200532 1 C s 11 -0.188000 2 C s + 38 0.181616 5 C s 42 0.174529 5 C s + 56 -0.162663 7 C s Vector 21 Occ=2.000000D+00 E=-1.022180D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.269245 5 C s 42 0.267778 5 C s + 38 0.269245 5 C s 42 0.267779 5 C s 20 -0.171904 3 C s - Vector 22 Occ=2.000000D+00 E=-9.258034D-01 + Vector 22 Occ=2.000000D+00 E=-9.258033D-01 MO Center= -2.3D-01, -6.1D-01, -9.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.218963 11 C s 29 0.188603 4 C s - 85 -0.162176 10 O py 33 0.159165 4 C s - 84 0.153825 10 O px + 85 -0.162175 10 O py 33 0.159166 4 C s + 84 0.153824 10 O px - Vector 23 Occ=2.000000D+00 E=-8.775337D-01 + Vector 23 Occ=2.000000D+00 E=-8.775332D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.244215 13 O py 20 -0.171186 3 C s - 116 0.153562 13 O py + 112 0.244214 13 O py 20 -0.171186 3 C s + 116 0.153561 13 O py - Vector 24 Occ=2.000000D+00 E=-8.372642D-01 + Vector 24 Occ=2.000000D+00 E=-8.372641D-01 MO Center= -5.3D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215726 7 C px 85 -0.205808 10 O py - 48 -0.160719 6 C px 92 0.156021 11 C s + 57 0.215725 7 C px 85 -0.205809 10 O py + 48 -0.160720 6 C px 92 0.156022 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044957D-01 + Vector 25 Occ=2.000000D+00 E=-8.044955D-01 MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187861 13 O py 58 -0.181092 7 C py - 85 -0.180947 10 O py 94 0.165022 11 C py - 101 0.153577 12 C s + 112 -0.187861 13 O py 58 0.181092 7 C py + 85 0.180948 10 O py 94 -0.165023 11 C py + 101 -0.153578 12 C s - Vector 26 Occ=2.000000D+00 E=-7.344536D-01 + Vector 26 Occ=2.000000D+00 E=-7.344537D-01 MO Center= -2.9D-02, -7.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.206018 11 C py 85 -0.197694 10 O py - 13 -0.170319 2 C py 22 0.167221 3 C py + 94 -0.206018 11 C py 85 0.197696 10 O py + 13 0.170319 2 C py 22 -0.167221 3 C py - Vector 27 Occ=2.000000D+00 E=-7.188191D-01 - MO Center= -7.9D-01, -3.2D-01, -6.3D-05, r^2= 6.3D+00 + Vector 27 Occ=2.000000D+00 E=-7.188190D-01 + MO Center= -7.9D-01, -3.2D-01, -6.8D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.270545 8 O s 84 0.239722 10 O px - 111 -0.185209 13 O px 66 -0.167234 8 O px - 67 -0.157319 8 O py 88 0.153781 10 O px + 69 0.270547 8 O s 84 0.239722 10 O px + 111 -0.185209 13 O px 66 -0.167238 8 O px + 67 -0.157318 8 O py 88 0.153781 10 O px - Vector 28 Occ=2.000000D+00 E=-6.994168D-01 + Vector 28 Occ=2.000000D+00 E=-6.994167D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.243350 9 O py 103 0.226563 12 C py - 78 -0.210407 9 O s 77 -0.204111 9 O pz - 41 0.183317 5 C pz 101 0.177962 12 C s - 105 0.173892 12 C s 42 -0.166540 5 C s + 76 0.243345 9 O py 103 0.226553 12 C py + 78 -0.210416 9 O s 77 -0.204120 9 O pz + 41 0.183315 5 C pz 101 0.177964 12 C s + 105 0.173890 12 C s 42 -0.166533 5 C s - Vector 29 Occ=2.000000D+00 E=-6.937068D-01 + Vector 29 Occ=2.000000D+00 E=-6.937066D-01 MO Center= 2.7D-01, 7.7D-01, 3.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.288678 13 O pz 103 -0.186539 12 C py - 117 0.186936 13 O pz 78 -0.181698 9 O s - 77 -0.180268 9 O pz + 113 0.288680 13 O pz 103 -0.186550 12 C py + 117 0.186937 13 O pz 78 -0.181686 9 O s + 77 -0.180257 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.750888D-01 + Vector 30 Occ=2.000000D+00 E=-6.750887D-01 MO Center= -2.2D-02, -3.8D-01, 5.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.202659 10 O px 57 0.179696 7 C px - 111 0.157972 13 O px 67 -0.153789 8 O py - 69 0.153208 8 O s 22 0.151763 3 C py + 84 0.202657 10 O px 57 0.179695 7 C px + 111 0.157969 13 O px 67 -0.153787 8 O py + 69 0.153207 8 O s 22 0.151764 3 C py - Vector 31 Occ=2.000000D+00 E=-6.681521D-01 + Vector 31 Occ=2.000000D+00 E=-6.681520D-01 MO Center= 2.8D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209343 8 O px 31 0.171339 4 C py - 111 -0.171602 13 O px 30 -0.162586 4 C px - 22 0.158392 3 C py 51 -0.155322 6 C s + 66 0.209346 8 O px 31 0.171339 4 C py + 111 -0.171603 13 O px 30 -0.162583 4 C px + 22 0.158390 3 C py 51 -0.155323 6 C s - Vector 32 Occ=2.000000D+00 E=-6.479312D-01 + Vector 32 Occ=2.000000D+00 E=-6.479319D-01 MO Center= -1.6D+00, 2.4D-01, -1.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.399158 10 O pz 90 0.278506 10 O pz - 95 0.272562 11 C pz 68 0.227313 8 O pz + 86 0.399158 10 O pz 90 0.278505 10 O pz + 95 0.272563 11 C pz 68 0.227315 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360979D-01 + Vector 33 Occ=2.000000D+00 E=-6.360981D-01 MO Center= 2.5D-01, 5.9D-02, -3.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207709 1 C px 12 0.206999 2 C px - 39 0.169685 5 C px 57 -0.151826 7 C px + 3 0.207712 1 C px 12 0.207002 2 C px + 39 0.169682 5 C px 57 -0.151825 7 C px - Vector 34 Occ=2.000000D+00 E=-6.258018D-01 + Vector 34 Occ=2.000000D+00 E=-6.258020D-01 MO Center= 6.4D-01, -6.3D-01, -5.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244878 1 C py 13 0.200298 2 C py - 12 0.190122 2 C px 49 -0.186815 6 C py - 122 0.181053 16 H s 120 -0.156167 15 H s + 4 0.244877 1 C py 13 0.200299 2 C py + 12 0.190119 2 C px 49 -0.186816 6 C py + 122 0.181051 16 H s 120 -0.156165 15 H s - Vector 35 Occ=2.000000D+00 E=-5.914079D-01 + Vector 35 Occ=2.000000D+00 E=-5.914080D-01 MO Center= -8.9D-01, -4.8D-02, -6.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287209 10 O px 66 0.263006 8 O px - 88 0.185253 10 O px 93 -0.184081 11 C px - 70 0.168775 8 O px 85 0.167910 10 O py + 84 0.287211 10 O px 66 0.263006 8 O px + 88 0.185254 10 O px 93 -0.184081 11 C px + 70 0.168775 8 O px 85 0.167909 10 O py - Vector 36 Occ=2.000000D+00 E=-5.853585D-01 + Vector 36 Occ=2.000000D+00 E=-5.853584D-01 MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.298121 9 O pz 41 0.269953 5 C pz - 113 0.254821 13 O pz 104 -0.217078 12 C pz - 117 0.191221 13 O pz 81 0.180195 9 O pz + 77 0.298121 9 O pz 41 0.269954 5 C pz + 113 0.254823 13 O pz 104 -0.217078 12 C pz + 117 0.191222 13 O pz 81 0.180195 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.766233D-01 + Vector 37 Occ=2.000000D+00 E=-5.766232D-01 MO Center= 2.9D-01, 1.8D+00, -7.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266415 5 C py 41 0.237234 5 C pz - 130 0.235532 20 H s 22 -0.174184 3 C py + 40 0.266415 5 C py 41 0.237233 5 C pz + 130 0.235531 20 H s 22 -0.174184 3 C py 131 0.170988 20 H s - Vector 38 Occ=2.000000D+00 E=-5.620466D-01 + Vector 38 Occ=2.000000D+00 E=-5.620464D-01 MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301528 13 O px 39 -0.281269 5 C px - 115 0.216704 13 O px 21 -0.198565 3 C px - 30 0.184351 4 C px 43 -0.171986 5 C px - 3 0.165583 1 C px 128 0.161883 19 H s + 111 -0.301527 13 O px 39 0.281269 5 C px + 115 -0.216703 13 O px 21 0.198565 3 C px + 30 -0.184351 4 C px 43 0.171986 5 C px + 3 -0.165584 1 C px 128 -0.161883 19 H s - Vector 39 Occ=2.000000D+00 E=-5.385483D-01 + Vector 39 Occ=2.000000D+00 E=-5.385485D-01 MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221655 4 C py 22 -0.204687 3 C py - 4 0.188776 1 C py 13 -0.186933 2 C py - 124 0.162875 17 H s + 31 0.221654 4 C py 22 -0.204685 3 C py + 4 0.188775 1 C py 13 -0.186930 2 C py + 124 0.162874 17 H s - Vector 40 Occ=2.000000D+00 E=-5.223653D-01 + Vector 40 Occ=2.000000D+00 E=-5.223655D-01 MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.226556 9 O px 30 -0.205756 4 C px - 57 -0.203693 7 C px 3 -0.190255 1 C px - 21 0.190033 3 C px 12 0.163699 2 C px - 79 0.160205 9 O px + 75 0.226555 9 O px 30 -0.205756 4 C px + 57 -0.203693 7 C px 3 -0.190254 1 C px + 21 0.190034 3 C px 12 0.163700 2 C px + 79 0.160204 9 O px - Vector 41 Occ=2.000000D+00 E=-5.195945D-01 + Vector 41 Occ=2.000000D+00 E=-5.195942D-01 MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217564 13 O pz 86 0.198946 10 O pz - 5 -0.179889 1 C pz 117 0.173751 13 O pz - 32 -0.169075 4 C pz 90 0.162186 10 O pz + 113 0.217564 13 O pz 86 0.198944 10 O pz + 5 -0.179888 1 C pz 117 0.173751 13 O pz + 32 -0.169074 4 C pz 90 0.162184 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.873287D-01 + Vector 42 Occ=2.000000D+00 E=-4.873290D-01 MO Center= -1.5D+00, -1.6D-01, 8.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.392991 8 O pz 86 -0.316637 10 O pz - 72 0.301226 8 O pz 90 -0.277406 10 O pz - 111 -0.171178 13 O px 95 0.155798 11 C pz + 68 0.392991 8 O pz 86 -0.316640 10 O pz + 72 0.301226 8 O pz 90 -0.277408 10 O pz + 111 -0.171177 13 O px 95 0.155798 11 C pz - Vector 43 Occ=2.000000D+00 E=-4.715757D-01 + Vector 43 Occ=2.000000D+00 E=-4.715758D-01 MO Center= -6.2D-01, 4.6D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.308969 9 O px 111 0.309038 13 O px - 67 0.300882 8 O py 115 0.263065 13 O px - 79 -0.238651 9 O px 71 0.216728 8 O py - 86 -0.189947 10 O pz 51 0.175036 6 C s - 90 -0.161214 10 O pz + 75 -0.308972 9 O px 111 0.309042 13 O px + 67 0.300878 8 O py 115 0.263068 13 O px + 79 -0.238654 9 O px 71 0.216724 8 O py + 86 -0.189946 10 O pz 51 0.175033 6 C s + 90 -0.161213 10 O pz - Vector 44 Occ=2.000000D+00 E=-4.640035D-01 + Vector 44 Occ=2.000000D+00 E=-4.640037D-01 MO Center= -1.2D+00, -1.3D-02, 3.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.353444 8 O py 66 -0.268966 8 O px - 71 0.255026 8 O py 52 -0.243456 6 C px - 75 0.226018 9 O px 85 0.184854 10 O py - 89 0.185708 10 O py 70 -0.183210 8 O px - 48 -0.174617 6 C px 79 0.171727 9 O px + 67 0.353451 8 O py 66 -0.268965 8 O px + 71 0.255030 8 O py 52 -0.243457 6 C px + 75 0.226013 9 O px 85 0.184857 10 O py + 89 0.185711 10 O py 70 -0.183209 8 O px + 48 -0.174618 6 C px 79 0.171723 9 O px - Vector 45 Occ=2.000000D+00 E=-4.543486D-01 + Vector 45 Occ=2.000000D+00 E=-4.543485D-01 MO Center= 3.1D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.526416 9 O py 80 0.380296 9 O py - 114 0.186675 13 O s 117 0.182467 13 O pz + 114 0.186675 13 O s 117 0.182468 13 O pz 113 0.176968 13 O pz 40 0.158024 5 C py 42 -0.152831 5 C s - Vector 46 Occ=2.000000D+00 E=-3.657009D-01 + Vector 46 Occ=2.000000D+00 E=-3.657010D-01 MO Center= 5.4D-01, -1.5D+00, -6.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.322015 6 C pz 54 0.290248 6 C pz - 32 -0.283707 4 C pz 36 -0.234680 4 C pz - 14 -0.213564 2 C pz 5 0.183637 1 C pz - 18 -0.175866 2 C pz 68 -0.171462 8 O pz + 50 0.322014 6 C pz 54 0.290247 6 C pz + 32 -0.283706 4 C pz 36 -0.234679 4 C pz + 14 -0.213567 2 C pz 5 0.183640 1 C pz + 18 -0.175868 2 C pz 68 -0.171461 8 O pz - Vector 47 Occ=2.000000D+00 E=-3.537039D-01 + Vector 47 Occ=2.000000D+00 E=-3.537041D-01 MO Center= 8.1D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.295653 3 C pz 59 -0.294355 7 C pz - 27 0.252492 3 C pz 14 -0.241733 2 C pz - 5 0.228901 1 C pz 63 -0.216594 7 C pz - 18 -0.208126 2 C pz 9 0.193076 1 C pz - 113 0.151857 13 O pz + 23 0.295654 3 C pz 59 -0.294356 7 C pz + 27 0.252493 3 C pz 14 -0.241730 2 C pz + 5 0.228898 1 C pz 63 -0.216594 7 C pz + 18 -0.208124 2 C pz 9 0.193074 1 C pz + 113 0.151858 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.427622D-02 + Vector 48 Occ=0.000000D+00 E= 7.427643D-02 MO Center= -8.8D-02, -1.2D+00, -3.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.426071 4 C pz 54 0.379103 6 C pz - 9 -0.311253 1 C pz 63 -0.278104 7 C pz - 72 -0.266286 8 O pz 99 0.267245 11 C pz - 95 0.265743 11 C pz 32 0.264097 4 C pz - 50 0.216937 6 C pz 68 -0.214700 8 O pz + 36 0.426071 4 C pz 54 0.379105 6 C pz + 9 -0.311252 1 C pz 63 -0.278104 7 C pz + 72 -0.266286 8 O pz 99 0.267243 11 C pz + 95 0.265742 11 C pz 32 0.264097 4 C pz + 50 0.216938 6 C pz 68 -0.214700 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.278421D-01 + Vector 49 Occ=0.000000D+00 E= 1.278422D-01 MO Center= 8.0D-01, -1.4D+00, -5.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501804 1 C pz 18 0.488039 2 C pz - 27 -0.477866 3 C pz 63 -0.457802 7 C pz - 59 -0.303639 7 C pz 5 0.271564 1 C pz - 14 0.263625 2 C pz 23 -0.254139 3 C pz - 105 0.150674 12 C s + 9 0.501804 1 C pz 18 0.488038 2 C pz + 27 -0.477866 3 C pz 63 -0.457801 7 C pz + 59 -0.303639 7 C pz 5 0.271563 1 C pz + 14 0.263625 2 C pz 23 -0.254138 3 C pz + 105 0.150675 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698547D-01 + Vector 50 Occ=0.000000D+00 E= 1.698549D-01 MO Center= 5.2D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.576371 12 C px 129 0.541723 19 H s - 102 0.484845 12 C px 133 -0.487108 21 H s - 79 -0.450168 9 O px 75 -0.336426 9 O px - 43 0.313034 5 C px 61 -0.286703 7 C px - 15 0.266188 2 C s 51 -0.249449 6 C s + 106 0.576372 12 C px 129 0.541723 19 H s + 102 0.484845 12 C px 133 -0.487107 21 H s + 79 -0.450169 9 O px 75 -0.336426 9 O px + 43 0.313032 5 C px 61 -0.286700 7 C px + 15 0.266188 2 C s 51 -0.249448 6 C s - Vector 51 Occ=0.000000D+00 E= 2.117304D-01 + Vector 51 Occ=0.000000D+00 E= 2.117299D-01 MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.384176 14 H s 87 -0.855485 10 O s - 42 -0.667269 5 C s 129 0.545646 19 H s - 96 0.494718 11 C s 52 0.472056 6 C px - 88 0.452673 10 O px 60 -0.436050 7 C s - 133 0.367231 21 H s 33 -0.333973 4 C s + 119 1.384177 14 H s 87 -0.855482 10 O s + 42 -0.667261 5 C s 129 0.545643 19 H s + 96 0.494715 11 C s 52 0.472056 6 C px + 88 0.452674 10 O px 60 -0.436048 7 C s + 133 0.367228 21 H s 33 -0.333967 4 C s - Vector 52 Occ=0.000000D+00 E= 2.198887D-01 + Vector 52 Occ=0.000000D+00 E= 2.198895D-01 MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.599258 11 C pz 36 -0.529451 4 C pz - 95 0.429992 11 C pz 27 0.394829 3 C pz - 18 0.370927 2 C pz 72 -0.366351 8 O pz - 54 -0.334493 6 C pz 68 -0.250302 8 O pz - 32 -0.225066 4 C pz 90 -0.217085 10 O pz + 99 0.599260 11 C pz 36 -0.529449 4 C pz + 95 0.429993 11 C pz 27 0.394827 3 C pz + 18 0.370928 2 C pz 72 -0.366353 8 O pz + 54 -0.334488 6 C pz 68 -0.250303 8 O pz + 32 -0.225065 4 C pz 90 -0.217085 10 O pz - Vector 53 Occ=0.000000D+00 E= 2.333463D-01 + Vector 53 Occ=0.000000D+00 E= 2.333461D-01 MO Center= 1.5D+00, -1.8D+00, -9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.198571 18 H s 33 -1.003267 4 C s - 125 0.965652 17 H s 123 0.911478 16 H s - 24 -0.834244 3 C s 15 -0.604710 2 C s - 42 0.601462 5 C s 121 0.548647 15 H s - 34 -0.498301 4 C px 6 -0.464453 1 C s + 125 0.965651 17 H s 123 0.911479 16 H s + 24 -0.834243 3 C s 15 -0.604708 2 C s + 42 0.601454 5 C s 121 0.548651 15 H s + 34 -0.498298 4 C px 6 -0.464455 1 C s - Vector 54 Occ=0.000000D+00 E= 2.567722D-01 + Vector 54 Occ=0.000000D+00 E= 2.567725D-01 MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360983 5 C s 133 -1.365986 21 H s - 131 -0.993406 20 H s 129 -0.909684 19 H s - 119 0.582292 14 H s 105 -0.513961 12 C s - 123 -0.464641 16 H s 44 0.369237 5 C py - 16 0.339644 2 C px 114 0.325689 13 O s + 42 2.360984 5 C s 133 -1.365991 21 H s + 131 -0.993411 20 H s 129 -0.909675 19 H s + 119 0.582285 14 H s 105 -0.513963 12 C s + 123 -0.464637 16 H s 44 0.369240 5 C py + 16 0.339641 2 C px 114 0.325690 13 O s - Vector 55 Occ=0.000000D+00 E= 2.853269D-01 + Vector 55 Occ=0.000000D+00 E= 2.853268D-01 MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.391238 17 H s 123 -1.368287 16 H s - 24 -1.302574 3 C s 15 0.881248 2 C s - 131 0.864741 20 H s 121 0.857556 15 H s - 26 0.660855 3 C py 16 0.621321 2 C px - 17 0.549815 2 C py 7 0.527345 1 C px + 125 -1.391237 17 H s 123 1.368294 16 H s + 24 1.302579 3 C s 15 -0.881249 2 C s + 131 -0.864717 20 H s 121 -0.857575 15 H s + 26 -0.660852 3 C py 16 -0.621324 2 C px + 17 -0.549820 2 C py 7 -0.527356 1 C px Vector 56 Occ=0.000000D+00 E= 2.954415D-01 MO Center= 5.6D-01, 1.6D+00, -5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.413534 20 H s 45 -1.027463 5 C pz - 127 0.854240 18 H s 129 -0.828877 19 H s - 33 -0.803151 4 C s 121 -0.788996 15 H s - 6 0.711212 1 C s 133 -0.695025 21 H s - 123 0.587466 16 H s 24 0.535580 3 C s + 131 1.413532 20 H s 45 -1.027468 5 C pz + 127 0.854239 18 H s 129 -0.828886 19 H s + 33 -0.803152 4 C s 121 -0.788997 15 H s + 6 0.711209 1 C s 133 -0.695025 21 H s + 123 0.587449 16 H s 24 0.535560 3 C s Vector 57 Occ=0.000000D+00 E= 3.139585D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.928537 18 H s 123 -1.619912 16 H s - 6 1.434110 1 C s 34 -1.360801 4 C px - 16 1.234015 2 C px 33 -0.870990 4 C s - 60 0.729920 7 C s 35 0.598302 4 C py - 51 -0.589712 6 C s 131 -0.580803 20 H s + 127 1.928527 18 H s 123 -1.619911 16 H s + 6 1.434110 1 C s 34 -1.360792 4 C px + 16 1.234008 2 C px 33 -0.870988 4 C s + 60 0.729911 7 C s 35 0.598299 4 C py + 51 -0.589710 6 C s 131 -0.580817 20 H s - Vector 58 Occ=0.000000D+00 E= 3.203094D-01 + Vector 58 Occ=0.000000D+00 E= 3.203093D-01 MO Center= 3.3D-01, 1.5D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.359485 17 H s 26 1.177853 3 C py - 121 -1.148388 15 H s 43 -0.997829 5 C px - 129 -0.977860 19 H s 133 0.961663 21 H s - 7 -0.870861 1 C px 62 0.821368 7 C py - 16 -0.805918 2 C px 15 0.798554 2 C s + 125 1.359494 17 H s 26 1.177865 3 C py + 121 -1.148375 15 H s 43 -0.997822 5 C px + 129 -0.977845 19 H s 133 0.961652 21 H s + 7 -0.870859 1 C px 62 0.821372 7 C py + 16 -0.805937 2 C px 15 0.798544 2 C s - Vector 59 Occ=0.000000D+00 E= 3.307119D-01 + Vector 59 Occ=0.000000D+00 E= 3.307118D-01 MO Center= 6.5D-02, 5.8D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.392522 15 H s 129 -1.322729 19 H s - 43 -1.126993 5 C px 125 -1.126058 17 H s - 133 1.088907 21 H s 26 -1.054813 3 C py - 7 1.019484 1 C px 60 0.742010 7 C s - 51 -0.702846 6 C s 52 -0.699797 6 C px + 121 1.392528 15 H s 129 -1.322735 19 H s + 43 -1.126995 5 C px 125 -1.126063 17 H s + 133 1.088902 21 H s 26 -1.054813 3 C py + 7 1.019482 1 C px 60 0.742015 7 C s + 51 -0.702842 6 C s 52 -0.699800 6 C px - Vector 60 Occ=0.000000D+00 E= 3.513590D-01 + Vector 60 Occ=0.000000D+00 E= 3.513586D-01 MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.714843 12 C s 44 1.069440 5 C py - 15 -0.897932 2 C s 114 -0.870374 13 O s - 121 0.797088 15 H s 131 -0.587550 20 H s - 8 0.523146 1 C py 35 0.519753 4 C py - 9 -0.503823 1 C pz 60 0.489095 7 C s + 105 1.714810 12 C s 44 1.069428 5 C py + 15 -0.897943 2 C s 114 -0.870366 13 O s + 121 0.797096 15 H s 131 -0.587562 20 H s + 8 0.523150 1 C py 35 0.519753 4 C py + 9 -0.503825 1 C pz 60 0.489083 7 C s - Vector 61 Occ=0.000000D+00 E= 3.716248D-01 + Vector 61 Occ=0.000000D+00 E= 3.716259D-01 MO Center= 3.7D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.663751 15 H s 8 0.654101 1 C py - 62 0.654588 7 C py 54 -0.633465 6 C pz - 114 -0.603912 13 O s 24 0.598435 3 C s - 15 -0.575708 2 C s 35 0.532050 4 C py - 96 -0.507280 11 C s 18 -0.460385 2 C pz + 121 0.663714 15 H s 8 0.654094 1 C py + 62 0.654594 7 C py 54 -0.633473 6 C pz + 114 -0.603920 13 O s 24 0.598437 3 C s + 15 -0.575694 2 C s 35 0.532041 4 C py + 96 -0.507274 11 C s 18 -0.460387 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.062423D-01 + Vector 62 Occ=0.000000D+00 E= 4.062422D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.194829 12 C s 42 -1.999554 5 C s - 44 1.631206 5 C py 107 1.490670 12 C py - 45 -1.008453 5 C pz 33 -0.707692 4 C s - 108 -0.702166 12 C pz 96 0.666291 11 C s - 17 -0.540944 2 C py 16 0.444768 2 C px + 105 -2.194855 12 C s 42 1.999575 5 C s + 44 -1.631222 5 C py 107 -1.490671 12 C py + 45 1.008449 5 C pz 33 0.707671 4 C s + 108 0.702181 12 C pz 96 -0.666264 11 C s + 17 0.540930 2 C py 16 -0.444772 2 C px - Vector 63 Occ=0.000000D+00 E= 4.211859D-01 + Vector 63 Occ=0.000000D+00 E= 4.211858D-01 MO Center= 4.2D-01, -1.2D+00, -6.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.845801 7 C s 33 -1.768758 4 C s - 24 1.665011 3 C s 26 1.264670 3 C py - 34 1.142126 4 C px 96 1.105271 11 C s - 51 -1.023080 6 C s 69 -1.004542 8 O s - 15 -0.987078 2 C s 17 -0.943695 2 C py + 60 1.845818 7 C s 33 -1.768751 4 C s + 24 1.665010 3 C s 26 1.264679 3 C py + 34 1.142124 4 C px 96 1.105234 11 C s + 51 -1.023078 6 C s 69 -1.004546 8 O s + 15 -0.987080 2 C s 17 -0.943699 2 C py - Vector 64 Occ=0.000000D+00 E= 4.291868D-01 + Vector 64 Occ=0.000000D+00 E= 4.291875D-01 MO Center= -7.7D-01, -3.5D-01, 5.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.121022 11 C s 6 1.579961 1 C s - 60 -1.365860 7 C s 52 1.098537 6 C px - 25 0.883510 3 C px 33 -0.841805 4 C s - 87 -0.763493 10 O s 89 0.760016 10 O py - 62 0.744006 7 C py 15 0.712426 2 C s + 96 2.121051 11 C s 6 1.579979 1 C s + 60 -1.365807 7 C s 52 1.098536 6 C px + 25 0.883536 3 C px 33 -0.841871 4 C s + 87 -0.763496 10 O s 89 0.760014 10 O py + 62 0.743985 7 C py 15 0.712413 2 C s - Vector 65 Occ=0.000000D+00 E= 4.576401D-01 + Vector 65 Occ=0.000000D+00 E= 4.576403D-01 MO Center= -4.1D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.874359 11 C s 33 1.706858 4 C s - 6 -1.479903 1 C s 69 -1.332720 8 O s - 25 -1.296273 3 C px 97 -1.044906 11 C px - 34 -1.030951 4 C px 17 0.902619 2 C py - 53 -0.858636 6 C py 78 -0.811981 9 O s + 96 1.874351 11 C s 33 1.706839 4 C s + 6 -1.479904 1 C s 69 -1.332723 8 O s + 25 -1.296260 3 C px 97 -1.044907 11 C px + 34 -1.030946 4 C px 17 0.902606 2 C py + 53 -0.858645 6 C py 78 -0.812006 9 O s - Vector 66 Occ=0.000000D+00 E= 4.848914D-01 + Vector 66 Occ=0.000000D+00 E= 4.848912D-01 MO Center= 2.0D-01, 7.1D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.707080 9 O s 60 -1.681918 7 C s - 108 -1.673747 12 C pz 96 1.191385 11 C s - 33 1.112050 4 C s 105 -1.093532 12 C s - 42 -1.051629 5 C s 107 1.043099 12 C py - 8 0.927853 1 C py 16 -0.837449 2 C px + 78 -1.707029 9 O s 60 1.681973 7 C s + 108 1.673692 12 C pz 96 -1.191451 11 C s + 33 -1.112071 4 C s 105 1.093499 12 C s + 42 1.051607 5 C s 107 -1.043086 12 C py + 8 -0.927884 1 C py 16 0.837477 2 C px - Vector 67 Occ=0.000000D+00 E= 4.985305D-01 + Vector 67 Occ=0.000000D+00 E= 4.985306D-01 MO Center= 1.0D+00, -1.7D+00, -5.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.632059 2 C s 24 -2.148284 3 C s - 35 -2.074714 4 C py 6 1.434478 1 C s - 7 1.409858 1 C px 17 -1.380509 2 C py - 97 -1.359385 11 C px 52 -1.301903 6 C px - 33 -1.079775 4 C s 69 -0.945610 8 O s + 15 2.632249 2 C s 24 -2.147843 3 C s + 35 -2.074690 4 C py 6 1.434754 1 C s + 7 1.409649 1 C px 17 -1.380356 2 C py + 97 -1.359635 11 C px 52 -1.302009 6 C px + 33 -1.079763 4 C s 69 -0.945745 8 O s - Vector 68 Occ=0.000000D+00 E= 4.989410D-01 + Vector 68 Occ=0.000000D+00 E= 4.989407D-01 MO Center= 1.4D-01, -3.4D-02, 2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.955783 6 C py 8 1.879249 1 C py - 60 -1.636869 7 C s 24 1.585106 3 C s - 108 1.556745 12 C pz 78 -1.218695 9 O s - 114 1.145875 13 O s 51 -1.127142 6 C s - 6 0.955172 1 C s 97 -0.904688 11 C px + 53 1.955586 6 C py 8 1.879112 1 C py + 60 -1.636907 7 C s 24 1.585712 3 C s + 108 1.556862 12 C pz 78 -1.218786 9 O s + 114 1.145994 13 O s 51 -1.127046 6 C s + 6 0.954743 1 C s 97 -0.904281 11 C px - Vector 69 Occ=0.000000D+00 E= 5.389859D-01 + Vector 69 Occ=0.000000D+00 E= 5.389857D-01 MO Center= 2.9D-01, 2.4D-01, -3.8D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.591884 7 C s 51 2.254825 6 C s - 17 -1.562767 2 C py 108 1.439025 12 C pz - 98 1.382463 11 C py 6 -1.317225 1 C s - 116 1.139121 13 O py 8 -1.123580 1 C py - 53 -1.064171 6 C py 107 1.054533 12 C py + 60 2.591885 7 C s 51 2.254808 6 C s + 17 -1.562755 2 C py 108 1.439042 12 C pz + 98 1.382457 11 C py 6 -1.317233 1 C s + 116 1.139126 13 O py 8 -1.123586 1 C py + 53 -1.064187 6 C py 107 1.054529 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -22967,13 +22974,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01800674 y = -0.01499968 z = 0.08747642 + x = -0.01800327 y = -0.01499815 z = 0.08747512 moments of inertia (a.u.) ------------------ - 2437.275397345287 68.093905808489 48.946958021160 - 68.093905808489 1556.603886158732 -52.607455541580 - 48.946958021160 -52.607455541580 3619.704978840165 + 2437.274941663289 68.094988115779 48.943689060631 + 68.094988115779 1556.603959078549 -52.609345382488 + 48.943689060631 -52.609345382488 3619.702006800381 Mulliken analysis of the total density -------------------------------------- @@ -23009,16 +23016,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.768939 0.000000 2.088137 - 1 0 1 0 0.245171 0.000000 1.221545 - 1 0 0 1 -0.892125 0.000000 6.412150 + 1 1 0 0 0.768932 0.000000 2.088428 + 1 0 1 0 0.245160 0.000000 1.221674 + 1 0 0 1 -0.892120 0.000000 6.412039 - 2 2 0 0 -53.279347 0.000000 736.648118 - 2 1 1 0 -7.373903 0.000000 -48.370676 - 2 1 0 1 -0.155423 0.000000 -28.879778 - 2 0 2 0 -44.809992 0.000000 1260.126093 - 2 0 1 1 -3.575937 0.000000 14.369276 - 2 0 0 2 -62.331207 0.000000 98.759460 + 2 2 0 0 -53.279373 0.000000 736.647398 + 2 1 1 0 -7.373913 0.000000 -48.371411 + 2 1 0 1 -0.155483 0.000000 -28.878137 + 2 0 2 0 -44.810001 0.000000 1260.125097 + 2 0 1 1 -3.575978 0.000000 14.370222 + 2 0 0 2 -62.331187 0.000000 98.760130 Parallel integral file used 513 records with 0 large values @@ -23038,39 +23045,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.622139 -4.351391 0.343744 0.000118 0.000200 0.000266 - 2 C 3.721334 -1.631639 -0.646201 0.000065 0.000175 0.000023 - 3 C 1.680319 -5.579612 0.274032 0.000057 -0.000200 0.000013 - 4 C 3.859913 -4.210273 -0.228328 -0.000014 -0.000180 -0.000078 - 5 C 0.814689 6.513658 -0.572406 0.000098 -0.000113 -0.000344 - 6 C -0.805071 -1.754605 -0.082581 0.000154 -0.000042 -0.000124 - 7 C 1.410181 -0.416268 -0.567840 -0.000057 0.000204 0.000102 - 8 O -5.261381 -1.917650 0.446473 -0.000373 -0.000404 0.000123 - 9 O 0.937232 3.532949 2.874849 0.000130 -0.000007 0.000127 - 10 O -3.560326 1.832145 -0.410017 -0.000148 0.000443 0.000041 - 11 C -3.375214 -0.675868 0.019877 0.000151 0.000200 -0.000110 - 12 C 1.027381 3.989726 0.645502 -0.000245 -0.000089 -0.000154 - 13 O 1.423211 2.148013 -1.129465 -0.000037 -0.000116 -0.000068 - 14 H -5.259937 2.422705 -0.284595 0.000282 -0.000110 -0.000036 - 15 H -2.326679 -5.374206 0.720609 -0.000081 -0.000027 -0.000108 - 16 H 5.375881 -0.537121 -1.041978 -0.000040 0.000003 0.000023 - 17 H 1.774576 -7.575272 0.603798 -0.000004 -0.000001 -0.000031 - 18 H 5.659180 -5.140335 -0.291223 -0.000004 0.000008 0.000011 - 19 H -0.762334 6.501636 -1.870872 0.000054 0.000032 0.000078 - 20 H 0.541936 7.942983 0.853370 -0.000067 0.000027 0.000121 - 21 H 2.507279 6.915137 -1.646471 -0.000037 -0.000003 0.000125 + 1 C -0.622140 -4.351389 0.343757 0.000118 0.000199 0.000266 + 2 C 3.721335 -1.631645 -0.646217 0.000064 0.000175 0.000023 + 3 C 1.680317 -5.579609 0.274042 0.000056 -0.000199 0.000013 + 4 C 3.859910 -4.210276 -0.228334 -0.000015 -0.000179 -0.000078 + 5 C 0.814678 6.513655 -0.572394 0.000098 -0.000113 -0.000343 + 6 C -0.805068 -1.754604 -0.082576 0.000154 -0.000042 -0.000123 + 7 C 1.410185 -0.416272 -0.567845 -0.000056 0.000202 0.000101 + 8 O -5.261382 -1.917632 0.446449 -0.000370 -0.000400 0.000122 + 9 O 0.937249 3.532951 2.874859 0.000129 -0.000006 0.000126 + 10 O -3.560314 1.832146 -0.410032 -0.000146 0.000440 0.000041 + 11 C -3.375209 -0.675863 0.019867 0.000149 0.000198 -0.000109 + 12 C 1.027391 3.989725 0.645512 -0.000245 -0.000088 -0.000153 + 13 O 1.423218 2.148014 -1.129461 -0.000037 -0.000116 -0.000069 + 14 H -5.259929 2.422711 -0.284624 0.000280 -0.000109 -0.000036 + 15 H -2.326679 -5.374202 0.720635 -0.000081 -0.000027 -0.000107 + 16 H 5.375883 -0.537131 -1.042006 -0.000040 0.000003 0.000023 + 17 H 1.774574 -7.575267 0.603821 -0.000005 -0.000001 -0.000031 + 18 H 5.659176 -5.140341 -0.291236 -0.000004 0.000008 0.000010 + 19 H -0.762348 6.501615 -1.870857 0.000054 0.000032 0.000078 + 20 H 0.541917 7.942978 0.853381 -0.000067 0.000027 0.000121 + 21 H 2.507263 6.915146 -1.646463 -0.000036 -0.000003 0.000125 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.29 | + | CPU | 0.07 | 13.12 | ---------------------------------------- - | WALL | 0.09 | 15.29 | + | WALL | 0.07 | 13.12 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -644.67569980 -2.9D-06 0.00055 0.00010 0.00594 0.02393 1499.4 +@ 15 -644.67569981 -2.9D-06 0.00054 0.00009 0.00594 0.02391 684.9 ok @@ -23088,7 +23095,7 @@ rate(mb/s): 0.00e+00 0.00e+00 4 Stretch 2 4 1.38430 0.00019 5 Stretch 2 7 1.38243 0.00004 6 Stretch 2 16 1.07047 -0.00004 - 7 Stretch 3 4 1.38782 0.00000 + 7 Stretch 3 4 1.38783 0.00000 8 Stretch 3 17 1.07154 -0.00000 9 Stretch 4 18 1.07233 -0.00001 10 Stretch 5 12 1.48724 -0.00005 @@ -23098,83 +23105,83 @@ rate(mb/s): 0.00e+00 0.00e+00 14 Stretch 6 7 1.39345 -0.00015 15 Stretch 6 11 1.47600 0.00013 16 Stretch 7 13 1.38914 -0.00024 - 17 Stretch 8 11 1.21614 0.00055 + 17 Stretch 8 11 1.21614 0.00054 18 Stretch 9 12 1.20517 0.00012 - 19 Stretch 10 11 1.35010 0.00032 - 20 Stretch 10 14 0.95445 -0.00030 + 19 Stretch 10 11 1.35010 0.00031 + 20 Stretch 10 14 0.95446 -0.00030 21 Stretch 12 13 1.36965 -0.00013 - 22 Bend 1 3 4 119.50293 -0.00008 - 23 Bend 1 3 17 120.02658 0.00004 - 24 Bend 1 6 7 118.14916 0.00006 - 25 Bend 1 6 11 116.02013 0.00005 - 26 Bend 2 4 3 120.08296 -0.00004 - 27 Bend 2 4 18 119.63693 0.00002 - 28 Bend 2 7 6 120.88572 0.00004 - 29 Bend 2 7 13 116.33653 0.00008 - 30 Bend 3 1 6 121.33282 0.00005 - 31 Bend 3 1 15 120.67606 -0.00001 + 22 Bend 1 3 4 119.50301 -0.00008 + 23 Bend 1 3 17 120.02653 0.00004 + 24 Bend 1 6 7 118.14919 0.00006 + 25 Bend 1 6 11 116.02016 0.00005 + 26 Bend 2 4 3 120.08299 -0.00004 + 27 Bend 2 4 18 119.63691 0.00002 + 28 Bend 2 7 6 120.88577 0.00005 + 29 Bend 2 7 13 116.33651 0.00008 + 30 Bend 3 1 6 121.33271 0.00005 + 31 Bend 3 1 15 120.67607 -0.00001 32 Bend 3 4 18 120.27998 0.00002 - 33 Bend 4 2 7 120.04418 -0.00003 - 34 Bend 4 2 16 121.41751 0.00003 - 35 Bend 4 3 17 120.47044 0.00004 - 36 Bend 5 12 9 126.96412 -0.00001 - 37 Bend 5 12 13 110.69613 0.00002 - 38 Bend 6 1 15 117.99056 -0.00004 - 39 Bend 6 7 13 122.68870 -0.00013 - 40 Bend 6 11 8 123.64880 -0.00004 - 41 Bend 6 11 10 116.15839 -0.00008 - 42 Bend 7 2 16 118.53777 0.00000 - 43 Bend 7 6 11 125.83049 -0.00011 - 44 Bend 7 13 12 123.20265 -0.00014 - 45 Bend 8 11 10 120.19146 0.00012 - 46 Bend 9 12 13 122.31889 -0.00001 - 47 Bend 11 10 14 112.24208 -0.00001 - 48 Bend 12 5 19 109.18266 0.00003 - 49 Bend 12 5 20 109.68961 -0.00006 + 33 Bend 4 2 7 120.04411 -0.00003 + 34 Bend 4 2 16 121.41753 0.00003 + 35 Bend 4 3 17 120.47041 0.00004 + 36 Bend 5 12 9 126.96403 -0.00001 + 37 Bend 5 12 13 110.69606 0.00002 + 38 Bend 6 1 15 117.99067 -0.00004 + 39 Bend 6 7 13 122.68868 -0.00013 + 40 Bend 6 11 8 123.64904 -0.00004 + 41 Bend 6 11 10 116.15835 -0.00008 + 42 Bend 7 2 16 118.53782 0.00000 + 43 Bend 7 6 11 125.83043 -0.00011 + 44 Bend 7 13 12 123.20271 -0.00014 + 45 Bend 8 11 10 120.19126 0.00012 + 46 Bend 9 12 13 122.31905 -0.00001 + 47 Bend 11 10 14 112.24210 -0.00001 + 48 Bend 12 5 19 109.18245 0.00003 + 49 Bend 12 5 20 109.68968 -0.00006 50 Bend 12 5 21 109.96007 -0.00000 - 51 Bend 19 5 20 110.21985 -0.00000 - 52 Bend 19 5 21 107.83941 0.00002 + 51 Bend 19 5 20 110.21996 -0.00000 + 52 Bend 19 5 21 107.83943 0.00002 53 Bend 20 5 21 109.92259 0.00002 - 54 Torsion 1 3 4 2 0.23756 -0.00000 - 55 Torsion 1 3 4 18 -179.89450 -0.00001 - 56 Torsion 1 6 7 2 0.55087 -0.00000 - 57 Torsion 1 6 7 13 176.99267 -0.00002 - 58 Torsion 1 6 11 8 0.04431 -0.00001 - 59 Torsion 1 6 11 10 -179.53216 -0.00004 - 60 Torsion 2 4 3 17 -179.84744 -0.00001 - 61 Torsion 2 7 6 11 -179.27034 -0.00001 - 62 Torsion 2 7 13 12 -108.98610 -0.00004 + 54 Torsion 1 3 4 2 0.23770 -0.00000 + 55 Torsion 1 3 4 18 -179.89434 -0.00001 + 56 Torsion 1 6 7 2 0.55112 0.00000 + 57 Torsion 1 6 7 13 176.99313 -0.00002 + 58 Torsion 1 6 11 8 0.04407 -0.00001 + 59 Torsion 1 6 11 10 -179.53222 -0.00004 + 60 Torsion 2 4 3 17 -179.84729 -0.00001 + 61 Torsion 2 7 6 11 -179.26966 -0.00001 + 62 Torsion 2 7 13 12 -108.98627 -0.00004 63 Torsion 3 1 6 7 -0.41710 -0.00002 - 64 Torsion 3 1 6 11 179.42160 -0.00001 - 65 Torsion 3 4 2 7 -0.10481 -0.00002 - 66 Torsion 3 4 2 16 -179.83288 0.00000 - 67 Torsion 4 2 7 6 -0.29794 0.00002 - 68 Torsion 4 2 7 13 -176.95671 0.00004 - 69 Torsion 4 3 1 6 0.02865 0.00002 - 70 Torsion 4 3 1 15 179.75137 -0.00003 - 71 Torsion 5 12 13 7 -172.50071 -0.00001 - 72 Torsion 6 1 3 17 -179.88673 0.00003 - 73 Torsion 6 7 2 16 179.43791 0.00000 - 74 Torsion 6 7 13 12 74.42100 -0.00002 - 75 Torsion 6 11 10 14 -178.80599 0.00001 - 76 Torsion 7 2 4 18 -179.97360 -0.00002 - 77 Torsion 7 6 1 15 179.85297 0.00003 - 78 Torsion 7 6 11 8 179.86889 -0.00000 - 79 Torsion 7 6 11 10 0.29242 -0.00003 - 80 Torsion 7 13 12 9 9.05354 0.00002 - 81 Torsion 8 11 10 14 1.60191 -0.00002 - 82 Torsion 9 12 5 19 -121.37326 -0.00001 - 83 Torsion 9 12 5 20 -0.49866 -0.00004 - 84 Torsion 9 12 5 21 120.49900 -0.00006 - 85 Torsion 11 6 1 15 -0.30833 0.00004 - 86 Torsion 11 6 7 13 -2.82855 -0.00003 - 87 Torsion 13 7 2 16 2.77914 0.00002 - 88 Torsion 13 12 5 19 60.27064 0.00002 - 89 Torsion 13 12 5 20 -178.85476 -0.00000 - 90 Torsion 13 12 5 21 -57.85711 -0.00002 - 91 Torsion 15 1 3 17 -0.16401 -0.00002 - 92 Torsion 16 2 4 18 0.29833 0.00001 - 93 Torsion 17 3 4 18 0.02050 -0.00001 + 64 Torsion 3 1 6 11 179.42120 -0.00001 + 65 Torsion 3 4 2 7 -0.10470 -0.00002 + 66 Torsion 3 4 2 16 -179.83295 0.00000 + 67 Torsion 4 2 7 6 -0.29824 0.00002 + 68 Torsion 4 2 7 13 -176.95722 0.00004 + 69 Torsion 4 3 1 6 0.02846 0.00002 + 70 Torsion 4 3 1 15 179.75134 -0.00003 + 71 Torsion 5 12 13 7 -172.50018 -0.00001 + 72 Torsion 6 1 3 17 -179.88693 0.00003 + 73 Torsion 6 7 2 16 179.43778 0.00000 + 74 Torsion 6 7 13 12 74.42062 -0.00002 + 75 Torsion 6 11 10 14 -178.80615 0.00001 + 76 Torsion 7 2 4 18 -179.97351 -0.00001 + 77 Torsion 7 6 1 15 179.85281 0.00003 + 78 Torsion 7 6 11 8 179.86822 -0.00000 + 79 Torsion 7 6 11 10 0.29193 -0.00003 + 80 Torsion 7 13 12 9 9.05383 0.00002 + 81 Torsion 8 11 10 14 1.60192 -0.00002 + 82 Torsion 9 12 5 19 -121.37336 -0.00001 + 83 Torsion 9 12 5 20 -0.49871 -0.00004 + 84 Torsion 9 12 5 21 120.49899 -0.00006 + 85 Torsion 11 6 1 15 -0.30889 0.00004 + 86 Torsion 11 6 7 13 -2.82764 -0.00003 + 87 Torsion 13 7 2 16 2.77880 0.00002 + 88 Torsion 13 12 5 19 60.27027 0.00002 + 89 Torsion 13 12 5 20 -178.85508 -0.00000 + 90 Torsion 13 12 5 21 -57.85738 -0.00002 + 91 Torsion 15 1 3 17 -0.16405 -0.00002 + 92 Torsion 16 2 4 18 0.29824 0.00001 + 93 Torsion 17 3 4 18 0.02067 -0.00001 NWChem SCF Module ----------------- @@ -23191,8 +23198,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -23207,7 +23214,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1499.5s + Forming initial guess at 685.1s Loading old vectors from job with title : @@ -23215,7 +23222,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1499.6s + Starting SCF solution at 685.2s @@ -23228,10 +23235,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.241D+07 #direct = 0.0% #cached =100.0% @@ -23239,20 +23246,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756595851 1.80D-02 2.77D-03 651.8 - 2 -644.6757020187 3.95D-04 6.92D-05 653.9 - 3 -644.6757020285 6.34D-06 1.92D-06 655.9 + 1 -644.6756587917 1.82D-02 2.80D-03 590.2 + 2 -644.6757020367 3.95D-04 6.92D-05 592.5 + 3 -644.6757020465 6.37D-06 1.93D-06 594.7 Final RHF results ------------------ - Total SCF energy = -644.675702028453 - One-electron energy = -2442.153785836575 - Two-electron energy = 1010.794494021692 - Nuclear repulsion energy = 786.683589786430 + Total SCF energy = -644.675702046464 + One-electron energy = -2442.154605375057 + Two-electron energy = 1010.794901078090 + Nuclear repulsion energy = 786.684002250503 - Time for solution = 13.5s + Time for solution = 13.7s Final eigenvalues @@ -23321,44 +23328,44 @@ aspirin ------------------------------------- Vector 14 Occ=2.000000D+00 E=-1.498243D+00 - MO Center= -1.4D+00, 5.1D-01, 2.7D-04, r^2= 3.0D+00 + MO Center= -1.4D+00, 5.1D-01, 2.6D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.324887 10 O s 83 0.287425 10 O s - 114 0.228540 13 O s 92 0.206917 11 C s - 65 0.201502 8 O s 69 0.196357 8 O s - 110 0.177948 13 O s + 87 0.324892 10 O s 83 0.287430 10 O s + 114 0.228527 13 O s 92 0.206923 11 C s + 65 0.201508 8 O s 69 0.196364 8 O s + 110 0.177938 13 O s Vector 15 Occ=2.000000D+00 E=-1.487534D+00 MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.337668 13 O s 110 0.280529 13 O s - 78 0.213441 9 O s 74 0.206975 9 O s - 101 0.199767 12 C s 87 -0.197668 10 O s - 83 -0.173355 10 O s + 114 0.337676 13 O s 110 0.280535 13 O s + 78 0.213446 9 O s 74 0.206980 9 O s + 101 0.199771 12 C s 87 -0.197655 10 O s + 83 -0.173343 10 O s Vector 16 Occ=2.000000D+00 E=-1.391554D+00 MO Center= 5.5D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371905 9 O s 114 0.372013 13 O s - 74 -0.353226 9 O s 110 0.271674 13 O s - 104 -0.212357 12 C pz 73 0.161705 9 O s + 78 0.371905 9 O s 114 -0.372014 13 O s + 74 0.353226 9 O s 110 -0.271675 13 O s + 104 0.212357 12 C pz 73 -0.161705 9 O s Vector 17 Occ=2.000000D+00 E=-1.382714D+00 MO Center= -2.3D+00, -1.6D-01, 3.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395504 8 O s 87 -0.380675 10 O s - 65 0.344452 8 O s 83 -0.300887 10 O s - 94 -0.180196 11 C py 64 -0.159872 8 O s + 69 0.395502 8 O s 87 -0.380678 10 O s + 65 0.344451 8 O s 83 -0.300888 10 O s + 94 -0.180194 11 C py 64 -0.159871 8 O s Vector 18 Occ=2.000000D+00 E=-1.191569D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.202191 6 C s 2 0.183065 1 C s + 47 0.202190 6 C s 2 0.183065 1 C s 56 0.176268 7 C s 11 0.170707 2 C s 29 0.170369 4 C s 20 0.169221 3 C s @@ -23366,17 +23373,17 @@ aspirin MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236700 4 C s 47 0.236986 6 C s - 33 -0.159452 4 C s 20 -0.157429 3 C s - 51 0.155685 6 C s + 29 0.236700 4 C s 47 -0.236986 6 C s + 33 0.159452 4 C s 20 0.157428 3 C s + 51 -0.155684 6 C s - Vector 20 Occ=2.000000D+00 E=-1.064570D+00 + Vector 20 Occ=2.000000D+00 E=-1.064571D+00 MO Center= 5.8D-01, 8.8D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.200517 1 C s 11 -0.187934 2 C s - 38 0.181614 5 C s 42 0.174544 5 C s - 56 -0.162736 7 C s + 38 0.181613 5 C s 42 0.174543 5 C s + 56 -0.162737 7 C s Vector 21 Occ=2.000000D+00 E=-1.022180D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 @@ -23389,439 +23396,439 @@ aspirin MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.218860 11 C s 29 0.188627 4 C s - 85 -0.161967 10 O py 33 0.159200 4 C s - 84 0.153718 10 O px + 92 0.218859 11 C s 29 0.188627 4 C s + 85 -0.161966 10 O py 33 0.159201 4 C s + 84 0.153717 10 O px - Vector 23 Occ=2.000000D+00 E=-8.775063D-01 + Vector 23 Occ=2.000000D+00 E=-8.775060D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.244129 13 O py 20 -0.171219 3 C s + 112 0.244128 13 O py 20 -0.171219 3 C s 116 0.153539 13 O py - Vector 24 Occ=2.000000D+00 E=-8.372702D-01 + Vector 24 Occ=2.000000D+00 E=-8.372703D-01 MO Center= -5.2D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215734 7 C px 85 -0.205470 10 O py - 48 -0.161047 6 C px 92 0.156026 11 C s + 57 0.215734 7 C px 85 -0.205468 10 O py + 48 -0.161050 6 C px 92 0.156026 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044911D-01 + Vector 25 Occ=2.000000D+00 E=-8.044910D-01 MO Center= 1.4D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187720 13 O py 58 -0.181003 7 C py - 85 -0.181184 10 O py 94 0.165176 11 C py - 101 0.153494 12 C s + 112 -0.187719 13 O py 58 0.181003 7 C py + 85 0.181186 10 O py 94 -0.165177 11 C py + 101 -0.153494 12 C s - Vector 26 Occ=2.000000D+00 E=-7.344257D-01 + Vector 26 Occ=2.000000D+00 E=-7.344255D-01 MO Center= -2.9D-02, -7.8D-01, 6.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.205824 11 C py 85 -0.197646 10 O py - 13 -0.170275 2 C py 22 0.167291 3 C py + 94 -0.205822 11 C py 85 0.197646 10 O py + 13 0.170274 2 C py 22 -0.167292 3 C py - Vector 27 Occ=2.000000D+00 E=-7.188082D-01 + Vector 27 Occ=2.000000D+00 E=-7.188083D-01 MO Center= -7.9D-01, -3.2D-01, 7.1D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.270447 8 O s 84 0.239506 10 O px - 111 -0.185393 13 O px 66 -0.167231 8 O px - 67 -0.156822 8 O py 88 0.153649 10 O px + 69 0.270447 8 O s 84 0.239505 10 O px + 111 -0.185395 13 O px 66 -0.167232 8 O px + 67 -0.156816 8 O py 88 0.153649 10 O px - Vector 28 Occ=2.000000D+00 E=-6.994260D-01 + Vector 28 Occ=2.000000D+00 E=-6.994261D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.243321 9 O py 103 0.226375 12 C py - 78 -0.210544 9 O s 77 -0.204254 9 O pz - 41 0.183248 5 C pz 101 0.177939 12 C s - 105 0.173808 12 C s 42 -0.166407 5 C s + 76 0.243319 9 O py 103 0.226371 12 C py + 78 -0.210548 9 O s 77 -0.204259 9 O pz + 41 0.183247 5 C pz 101 0.177940 12 C s + 105 0.173807 12 C s 42 -0.166404 5 C s - Vector 29 Occ=2.000000D+00 E=-6.937252D-01 + Vector 29 Occ=2.000000D+00 E=-6.937254D-01 MO Center= 2.6D-01, 7.7D-01, 3.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.288475 13 O pz 103 -0.186408 12 C py - 117 0.186779 13 O pz 78 -0.181428 9 O s - 77 -0.179842 9 O pz + 113 0.288474 13 O pz 103 -0.186409 12 C py + 117 0.186778 13 O pz 78 -0.181422 9 O s + 77 -0.179835 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.750441D-01 + Vector 30 Occ=2.000000D+00 E=-6.750438D-01 MO Center= -2.1D-02, -3.8D-01, 5.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.202184 10 O px 57 0.179503 7 C px - 111 0.157711 13 O px 67 -0.153649 8 O py - 69 0.153110 8 O s 22 0.151571 3 C py + 84 0.202179 10 O px 57 0.179501 7 C px + 111 0.157708 13 O px 67 -0.153646 8 O py + 69 0.153108 8 O s 22 0.151569 3 C py - Vector 31 Occ=2.000000D+00 E=-6.681788D-01 + Vector 31 Occ=2.000000D+00 E=-6.681790D-01 MO Center= 2.8D-01, -5.4D-01, 7.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209457 8 O px 31 0.171233 4 C py - 111 -0.171660 13 O px 30 -0.162529 4 C px - 22 0.158443 3 C py 51 -0.155390 6 C s + 66 0.209460 8 O px 31 0.171232 4 C py + 111 -0.171660 13 O px 30 -0.162527 4 C px + 22 0.158444 3 C py 51 -0.155391 6 C s - Vector 32 Occ=2.000000D+00 E=-6.479409D-01 + Vector 32 Occ=2.000000D+00 E=-6.479412D-01 MO Center= -1.6D+00, 2.4D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.398670 10 O pz 90 0.278169 10 O pz - 95 0.271986 11 C pz 68 0.227084 8 O pz + 86 0.398665 10 O pz 90 0.278166 10 O pz + 95 0.271980 11 C pz 68 0.227082 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360944D-01 + Vector 33 Occ=2.000000D+00 E=-6.360945D-01 MO Center= 2.5D-01, 6.0D-02, -3.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207752 1 C px 12 0.206965 2 C px - 39 0.169490 5 C px 57 -0.151700 7 C px + 3 0.207753 1 C px 12 0.206965 2 C px + 39 0.169488 5 C px 57 -0.151698 7 C px - Vector 34 Occ=2.000000D+00 E=-6.258119D-01 + Vector 34 Occ=2.000000D+00 E=-6.258121D-01 MO Center= 6.4D-01, -6.3D-01, -5.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244805 1 C py 13 0.200219 2 C py - 12 0.190144 2 C px 49 -0.186792 6 C py - 122 0.181045 16 H s 120 -0.156180 15 H s + 4 0.244804 1 C py 13 0.200218 2 C py + 12 0.190145 2 C px 49 -0.186792 6 C py + 122 0.181044 16 H s 120 -0.156180 15 H s Vector 35 Occ=2.000000D+00 E=-5.913940D-01 MO Center= -8.9D-01, -5.0D-02, -6.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287346 10 O px 66 0.263054 8 O px - 88 0.185334 10 O px 93 -0.184071 11 C px - 70 0.168781 8 O px 85 0.167506 10 O py + 84 0.287347 10 O px 66 0.263055 8 O px + 88 0.185335 10 O px 93 -0.184071 11 C px + 70 0.168782 8 O px 85 0.167501 10 O py - Vector 36 Occ=2.000000D+00 E=-5.853664D-01 + Vector 36 Occ=2.000000D+00 E=-5.853665D-01 MO Center= 5.3D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.297921 9 O pz 41 0.269584 5 C pz - 113 0.254872 13 O pz 104 -0.216974 12 C pz - 117 0.191234 13 O pz 81 0.180099 9 O pz + 77 0.297920 9 O pz 41 0.269579 5 C pz + 113 0.254874 13 O pz 104 -0.216974 12 C pz + 117 0.191235 13 O pz 81 0.180099 9 O pz Vector 37 Occ=2.000000D+00 E=-5.766308D-01 MO Center= 2.9D-01, 1.8D+00, -7.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266458 5 C py 41 0.237280 5 C pz - 130 0.235698 20 H s 22 -0.174162 3 C py - 131 0.171125 20 H s + 40 0.266458 5 C py 41 0.237282 5 C pz + 130 0.235701 20 H s 22 -0.174162 3 C py + 131 0.171127 20 H s Vector 38 Occ=2.000000D+00 E=-5.620363D-01 MO Center= 7.4D-01, 9.4D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301643 13 O px 39 -0.281274 5 C px - 115 0.216809 13 O px 21 -0.198284 3 C px - 30 0.184270 4 C px 43 -0.172029 5 C px - 3 0.165112 1 C px 128 0.162487 19 H s + 111 -0.301644 13 O px 39 0.281274 5 C px + 115 -0.216810 13 O px 21 0.198281 3 C px + 30 -0.184268 4 C px 43 0.172030 5 C px + 3 -0.165108 1 C px 128 -0.162494 19 H s - Vector 39 Occ=2.000000D+00 E=-5.385737D-01 + Vector 39 Occ=2.000000D+00 E=-5.385739D-01 MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221586 4 C py 22 -0.204916 3 C py - 4 0.188937 1 C py 13 -0.186987 2 C py - 124 0.163005 17 H s + 31 0.221585 4 C py 22 -0.204918 3 C py + 4 0.188939 1 C py 13 -0.186988 2 C py + 124 0.163006 17 H s - Vector 40 Occ=2.000000D+00 E=-5.223690D-01 + Vector 40 Occ=2.000000D+00 E=-5.223692D-01 MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.226558 9 O px 30 -0.205747 4 C px - 57 -0.203599 7 C px 3 -0.190240 1 C px - 21 0.189813 3 C px 12 0.163502 2 C px + 75 0.226557 9 O px 30 -0.205747 4 C px + 57 -0.203598 7 C px 3 -0.190240 1 C px + 21 0.189812 3 C px 12 0.163501 2 C px 79 0.160199 9 O px Vector 41 Occ=2.000000D+00 E=-5.195847D-01 MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217582 13 O pz 86 0.198781 10 O pz + 113 0.217582 13 O pz 86 0.198779 10 O pz 5 -0.179937 1 C pz 117 0.173760 13 O pz - 32 -0.169107 4 C pz 90 0.162019 10 O pz + 32 -0.169107 4 C pz 90 0.162016 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.873494D-01 + Vector 42 Occ=2.000000D+00 E=-4.873497D-01 MO Center= -1.5D+00, -1.6D-01, 9.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.392659 8 O pz 86 -0.316033 10 O pz - 72 0.300936 8 O pz 90 -0.276868 10 O pz - 111 -0.171988 13 O px 95 0.155490 11 C pz + 68 0.392656 8 O pz 86 -0.316028 10 O pz + 72 0.300934 8 O pz 90 -0.276863 10 O pz + 111 -0.171995 13 O px 95 0.155487 11 C pz - Vector 43 Occ=2.000000D+00 E=-4.715892D-01 + Vector 43 Occ=2.000000D+00 E=-4.715894D-01 MO Center= -6.1D-01, 4.7D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.309675 9 O px 111 -0.309089 13 O px - 67 -0.300113 8 O py 115 -0.263156 13 O px - 79 0.239139 9 O px 71 -0.216177 8 O py - 86 0.191088 10 O pz 51 -0.174660 6 C s - 90 0.162278 10 O pz + 75 -0.309682 9 O px 111 0.309089 13 O px + 67 0.300106 8 O py 115 0.263156 13 O px + 79 -0.239144 9 O px 71 0.216173 8 O py + 86 -0.191099 10 O pz 51 0.174656 6 C s + 90 -0.162288 10 O pz - Vector 44 Occ=2.000000D+00 E=-4.640180D-01 + Vector 44 Occ=2.000000D+00 E=-4.640183D-01 MO Center= -1.2D+00, -1.7D-02, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.354008 8 O py 66 -0.269506 8 O px - 71 0.255416 8 O py 52 -0.243391 6 C px - 75 0.224735 9 O px 85 0.185404 10 O py - 89 0.186215 10 O py 70 -0.183567 8 O px - 48 -0.174541 6 C px 79 0.170760 9 O px + 67 0.354015 8 O py 66 -0.269509 8 O px + 71 0.255421 8 O py 52 -0.243392 6 C px + 75 0.224723 9 O px 85 0.185409 10 O py + 89 0.186220 10 O py 70 -0.183569 8 O px + 48 -0.174541 6 C px 79 0.170751 9 O px Vector 45 Occ=2.000000D+00 E=-4.543532D-01 MO Center= 3.0D-01, 1.7D+00, 8.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.526162 9 O py 80 0.380120 9 O py - 114 0.186603 13 O s 117 0.182091 13 O pz - 113 0.176565 13 O pz 40 0.157977 5 C py - 42 -0.152750 5 C s + 76 0.526160 9 O py 80 0.380119 9 O py + 114 0.186603 13 O s 117 0.182088 13 O pz + 113 0.176561 13 O pz 40 0.157976 5 C py + 42 -0.152749 5 C s Vector 46 Occ=2.000000D+00 E=-3.656995D-01 MO Center= 5.4D-01, -1.5D+00, -6.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321961 6 C pz 54 0.290004 6 C pz - 32 -0.283625 4 C pz 36 -0.234596 4 C pz - 14 -0.213797 2 C pz 5 0.183884 1 C pz - 18 -0.176052 2 C pz 68 -0.171262 8 O pz + 50 0.321960 6 C pz 54 0.290002 6 C pz + 32 -0.283624 4 C pz 36 -0.234595 4 C pz + 14 -0.213800 2 C pz 5 0.183886 1 C pz + 18 -0.176054 2 C pz 68 -0.171259 8 O pz - Vector 47 Occ=2.000000D+00 E=-3.536801D-01 + Vector 47 Occ=2.000000D+00 E=-3.536800D-01 MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.295704 3 C pz 59 -0.294382 7 C pz - 27 0.252533 3 C pz 14 -0.241521 2 C pz - 5 0.228661 1 C pz 63 -0.216617 7 C pz - 18 -0.207989 2 C pz 9 0.192913 1 C pz - 113 0.152051 13 O pz + 27 0.252533 3 C pz 14 -0.241519 2 C pz + 5 0.228658 1 C pz 63 -0.216617 7 C pz + 18 -0.207987 2 C pz 9 0.192912 1 C pz + 113 0.152053 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.429571D-02 + Vector 48 Occ=0.000000D+00 E= 7.429588D-02 MO Center= -8.7D-02, -1.2D+00, -3.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.426114 4 C pz 54 0.378747 6 C pz - 9 -0.311416 1 C pz 63 -0.278452 7 C pz - 72 -0.265934 8 O pz 99 0.267072 11 C pz - 32 0.264075 4 C pz 95 0.265393 11 C pz - 50 0.217027 6 C pz 68 -0.214427 8 O pz + 36 0.426115 4 C pz 54 0.378744 6 C pz + 9 -0.311418 1 C pz 63 -0.278455 7 C pz + 72 -0.265930 8 O pz 99 0.267071 11 C pz + 32 0.264075 4 C pz 95 0.265390 11 C pz + 50 0.217028 6 C pz 68 -0.214424 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.278250D-01 + Vector 49 Occ=0.000000D+00 E= 1.278248D-01 MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501685 1 C pz 18 0.488063 2 C pz - 27 -0.477510 3 C pz 63 -0.457474 7 C pz - 59 -0.303444 7 C pz 5 0.271515 1 C pz - 14 0.263619 2 C pz 23 -0.253947 3 C pz + 9 0.501684 1 C pz 18 0.488064 2 C pz + 27 -0.477507 3 C pz 63 -0.457471 7 C pz + 59 -0.303442 7 C pz 5 0.271514 1 C pz + 14 0.263619 2 C pz 23 -0.253945 3 C pz 105 0.150678 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698712D-01 + Vector 50 Occ=0.000000D+00 E= 1.698713D-01 MO Center= 5.2D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.576086 12 C px 129 0.544197 19 H s - 102 0.484386 12 C px 133 -0.484326 21 H s - 79 -0.449891 9 O px 75 -0.336137 9 O px - 43 0.312734 5 C px 61 -0.285916 7 C px - 15 0.266345 2 C s 51 -0.249514 6 C s + 106 0.576083 12 C px 129 0.544221 19 H s + 102 0.484382 12 C px 133 -0.484298 21 H s + 79 -0.449888 9 O px 75 -0.336134 9 O px + 43 0.312731 5 C px 61 -0.285909 7 C px + 15 0.266347 2 C s 51 -0.249515 6 C s - Vector 51 Occ=0.000000D+00 E= 2.116708D-01 + Vector 51 Occ=0.000000D+00 E= 2.116702D-01 MO Center= -2.2D+00, 1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.383664 14 H s 87 -0.854893 10 O s - 42 -0.666680 5 C s 129 0.545169 19 H s - 96 0.494649 11 C s 52 0.472509 6 C px - 88 0.452154 10 O px 60 -0.436376 7 C s - 133 0.367805 21 H s 33 -0.333118 4 C s + 119 1.383658 14 H s 87 -0.854887 10 O s + 42 -0.666676 5 C s 129 0.545169 19 H s + 96 0.494648 11 C s 52 0.472514 6 C px + 88 0.452147 10 O px 60 -0.436378 7 C s + 133 0.367810 21 H s 33 -0.333110 4 C s - Vector 52 Occ=0.000000D+00 E= 2.199508D-01 + Vector 52 Occ=0.000000D+00 E= 2.199513D-01 MO Center= -4.7D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.598334 11 C pz 36 -0.529126 4 C pz - 95 0.429605 11 C pz 27 0.394850 3 C pz - 18 0.370469 2 C pz 72 -0.366080 8 O pz - 54 -0.334090 6 C pz 68 -0.250066 8 O pz - 32 -0.224945 4 C pz 90 -0.216457 10 O pz + 99 0.598325 11 C pz 36 -0.529123 4 C pz + 95 0.429601 11 C pz 27 0.394850 3 C pz + 18 0.370464 2 C pz 72 -0.366077 8 O pz + 54 -0.334086 6 C pz 68 -0.250064 8 O pz + 32 -0.224944 4 C pz 90 -0.216452 10 O pz - Vector 53 Occ=0.000000D+00 E= 2.333388D-01 + Vector 53 Occ=0.000000D+00 E= 2.333387D-01 MO Center= 1.6D+00, -1.8D+00, -9.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.198860 18 H s 33 -1.003691 4 C s - 125 0.965733 17 H s 123 0.911736 16 H s - 24 -0.834276 3 C s 15 -0.604411 2 C s - 42 0.600461 5 C s 121 0.548765 15 H s - 34 -0.498105 4 C px 6 -0.464535 1 C s + 127 1.198862 18 H s 33 -1.003694 4 C s + 125 0.965733 17 H s 123 0.911737 16 H s + 24 -0.834277 3 C s 15 -0.604408 2 C s + 42 0.600454 5 C s 121 0.548767 15 H s + 34 -0.498103 4 C px 6 -0.464536 1 C s - Vector 54 Occ=0.000000D+00 E= 2.568162D-01 + Vector 54 Occ=0.000000D+00 E= 2.568169D-01 MO Center= 3.5D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.361327 5 C s 133 -1.364997 21 H s - 131 -0.993860 20 H s 129 -0.911156 19 H s - 119 0.582191 14 H s 105 -0.513343 12 C s - 123 -0.464101 16 H s 44 0.368878 5 C py - 16 0.338832 2 C px 114 0.325715 13 O s + 42 2.361329 5 C s 133 -1.364987 21 H s + 131 -0.993870 20 H s 129 -0.911162 19 H s + 119 0.582193 14 H s 105 -0.513337 12 C s + 123 -0.464094 16 H s 44 0.368877 5 C py + 16 0.338823 2 C px 114 0.325716 13 O s - Vector 55 Occ=0.000000D+00 E= 2.853224D-01 + Vector 55 Occ=0.000000D+00 E= 2.853223D-01 MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.390795 17 H s 123 -1.367406 16 H s - 24 -1.302110 3 C s 15 0.879975 2 C s - 131 0.865441 20 H s 121 0.857587 15 H s - 26 0.660517 3 C py 16 0.621062 2 C px - 17 0.549435 2 C py 7 0.527288 1 C px + 125 -1.390791 17 H s 123 1.367401 16 H s + 24 1.302107 3 C s 15 -0.879965 2 C s + 131 -0.865437 20 H s 121 -0.857595 15 H s + 26 -0.660513 3 C py 16 -0.621060 2 C px + 17 -0.549434 2 C py 7 -0.527293 1 C px - Vector 56 Occ=0.000000D+00 E= 2.954581D-01 + Vector 56 Occ=0.000000D+00 E= 2.954583D-01 MO Center= 5.6D-01, 1.6D+00, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.413742 20 H s 45 -1.026523 5 C pz - 127 0.855590 18 H s 129 -0.820718 19 H s - 33 -0.803952 4 C s 121 -0.789841 15 H s - 6 0.711771 1 C s 133 -0.701623 21 H s - 123 0.588209 16 H s 24 0.536816 3 C s + 131 1.413745 20 H s 45 -1.026517 5 C pz + 127 0.855604 18 H s 129 -0.820638 19 H s + 33 -0.803956 4 C s 121 -0.789846 15 H s + 6 0.711777 1 C s 133 -0.701697 21 H s + 123 0.588205 16 H s 24 0.536817 3 C s Vector 57 Occ=0.000000D+00 E= 3.139687D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.925176 18 H s 123 -1.619547 16 H s - 6 1.434297 1 C s 34 -1.357508 4 C px - 16 1.230484 2 C px 33 -0.870500 4 C s - 60 0.726613 7 C s 35 0.596880 4 C py - 51 -0.588934 6 C s 131 -0.585226 20 H s + 127 1.925135 18 H s 123 -1.619541 16 H s + 6 1.434297 1 C s 34 -1.357468 4 C px + 16 1.230443 2 C px 33 -0.870497 4 C s + 60 0.726575 7 C s 35 0.596862 4 C py + 51 -0.588922 6 C s 131 -0.585275 20 H s - Vector 58 Occ=0.000000D+00 E= 3.202942D-01 + Vector 58 Occ=0.000000D+00 E= 3.202940D-01 MO Center= 3.3D-01, 1.4D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.363287 17 H s 26 1.182960 3 C py - 121 -1.145941 15 H s 43 -0.997128 5 C px - 129 -0.982552 19 H s 133 0.959355 21 H s - 7 -0.872058 1 C px 62 0.827343 7 C py - 16 -0.814758 2 C px 15 0.795580 2 C s + 125 1.363348 17 H s 26 1.183034 3 C py + 121 -1.145936 15 H s 43 -0.997102 5 C px + 129 -0.982580 19 H s 133 0.959309 21 H s + 7 -0.872088 1 C px 62 0.827418 7 C py + 16 -0.814871 2 C px 15 0.795552 2 C s - Vector 59 Occ=0.000000D+00 E= 3.307502D-01 + Vector 59 Occ=0.000000D+00 E= 3.307505D-01 MO Center= 5.7D-02, 5.9D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.392797 15 H s 129 -1.325519 19 H s - 43 -1.127293 5 C px 125 -1.123850 17 H s - 133 1.086622 21 H s 26 -1.052193 3 C py - 7 1.018414 1 C px 60 0.742081 7 C s - 51 -0.700488 6 C s 52 -0.698363 6 C px + 121 1.392784 15 H s 129 -1.325564 19 H s + 43 -1.127313 5 C px 125 -1.123809 17 H s + 133 1.086613 21 H s 26 -1.052149 3 C py + 7 1.018389 1 C px 60 0.742076 7 C s + 51 -0.700458 6 C s 52 -0.698344 6 C px - Vector 60 Occ=0.000000D+00 E= 3.513274D-01 + Vector 60 Occ=0.000000D+00 E= 3.513271D-01 MO Center= 3.4D-01, 4.1D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.715146 12 C s 44 1.070593 5 C py - 15 -0.898867 2 C s 114 -0.870773 13 O s - 121 0.797097 15 H s 131 -0.591037 20 H s - 8 0.523179 1 C py 35 0.520182 4 C py - 9 -0.503552 1 C pz 60 0.491177 7 C s + 105 1.715151 12 C s 44 1.070605 5 C py + 15 -0.898868 2 C s 114 -0.870779 13 O s + 121 0.797084 15 H s 131 -0.591070 20 H s + 8 0.523175 1 C py 35 0.520183 4 C py + 9 -0.503546 1 C pz 60 0.491188 7 C s - Vector 61 Occ=0.000000D+00 E= 3.716764D-01 + Vector 61 Occ=0.000000D+00 E= 3.716767D-01 MO Center= 3.7D-01, -9.6D-01, -2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.663478 15 H s 8 0.653975 1 C py - 62 0.656633 7 C py 54 -0.634468 6 C pz - 114 -0.603875 13 O s 24 0.598573 3 C s - 15 -0.574762 2 C s 35 0.531664 4 C py - 96 -0.504495 11 C s 18 -0.459982 2 C pz + 121 0.663479 15 H s 8 0.653975 1 C py + 62 0.656653 7 C py 54 -0.634477 6 C pz + 114 -0.603873 13 O s 24 0.598579 3 C s + 15 -0.574755 2 C s 35 0.531661 4 C py + 96 -0.504468 11 C s 18 -0.459977 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.062430D-01 + Vector 62 Occ=0.000000D+00 E= 4.062431D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.199790 12 C s 42 -1.998826 5 C s - 44 1.631017 5 C py 107 1.489773 12 C py - 45 -1.010508 5 C pz 33 -0.704441 4 C s - 108 -0.699067 12 C pz 96 0.667471 11 C s - 17 -0.538192 2 C py 16 0.440541 2 C px + 105 2.199836 12 C s 42 -1.998823 5 C s + 44 1.631015 5 C py 107 1.489763 12 C py + 45 -1.010525 5 C pz 33 -0.704420 4 C s + 108 -0.699043 12 C pz 96 0.667482 11 C s + 17 -0.538171 2 C py 16 0.440504 2 C px Vector 63 Occ=0.000000D+00 E= 4.211913D-01 MO Center= 4.2D-01, -1.2D+00, -6.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.849993 7 C s 33 -1.770052 4 C s - 24 1.664324 3 C s 26 1.265835 3 C py - 34 1.142144 4 C px 96 1.103685 11 C s - 51 -1.023850 6 C s 69 -1.005495 8 O s - 15 -0.988018 2 C s 17 -0.945635 2 C py + 60 1.850029 7 C s 33 -1.770051 4 C s + 24 1.664320 3 C s 26 1.265847 3 C py + 34 1.142141 4 C px 96 1.103664 11 C s + 51 -1.023856 6 C s 69 -1.005508 8 O s + 15 -0.988027 2 C s 17 -0.945646 2 C py - Vector 64 Occ=0.000000D+00 E= 4.291930D-01 + Vector 64 Occ=0.000000D+00 E= 4.291931D-01 MO Center= -7.6D-01, -3.4D-01, 5.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.122622 11 C s 6 1.579074 1 C s - 60 -1.363894 7 C s 52 1.099378 6 C px - 25 0.882735 3 C px 33 -0.842205 4 C s - 87 -0.763322 10 O s 89 0.759391 10 O py - 62 0.741782 7 C py 15 0.709989 2 C s + 96 2.122633 11 C s 6 1.579069 1 C s + 60 -1.363860 7 C s 52 1.099380 6 C px + 25 0.882737 3 C px 33 -0.842220 4 C s + 87 -0.763321 10 O s 89 0.759383 10 O py + 62 0.741754 7 C py 15 0.709961 2 C s - Vector 65 Occ=0.000000D+00 E= 4.576381D-01 + Vector 65 Occ=0.000000D+00 E= 4.576380D-01 MO Center= -4.0D-01, -9.6D-01, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.868889 11 C s 33 1.706225 4 C s - 6 -1.484100 1 C s 69 -1.330817 8 O s - 25 -1.297016 3 C px 97 -1.042936 11 C px - 34 -1.030457 4 C px 17 0.901084 2 C py - 53 -0.860447 6 C py 78 -0.816910 9 O s + 96 1.868839 11 C s 33 1.706218 4 C s + 6 -1.484138 1 C s 69 -1.330796 8 O s + 25 -1.297020 3 C px 97 -1.042912 11 C px + 34 -1.030454 4 C px 17 0.901070 2 C py + 53 -0.860469 6 C py 78 -0.816964 9 O s - Vector 66 Occ=0.000000D+00 E= 4.849114D-01 + Vector 66 Occ=0.000000D+00 E= 4.849116D-01 MO Center= 1.9D-01, 7.0D-01, 3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.698904 9 O s 60 -1.688152 7 C s - 108 -1.665061 12 C pz 96 1.194285 11 C s - 33 1.110545 4 C s 105 -1.087643 12 C s - 42 -1.049051 5 C s 107 1.042251 12 C py - 8 0.937764 1 C py 16 -0.844628 2 C px + 78 -1.698814 9 O s 60 1.688222 7 C s + 108 1.664965 12 C pz 96 -1.194335 11 C s + 33 -1.110542 4 C s 105 1.087580 12 C s + 42 1.049020 5 C s 107 -1.042240 12 C py + 8 -0.937858 1 C py 16 0.844693 2 C px - Vector 67 Occ=0.000000D+00 E= 4.985454D-01 + Vector 67 Occ=0.000000D+00 E= 4.985455D-01 MO Center= 9.8D-01, -1.7D+00, -6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.661753 2 C s 24 -2.063909 3 C s - 35 -2.068093 4 C py 6 1.478335 1 C s - 97 -1.401367 11 C px 7 1.370395 1 C px - 17 -1.353500 2 C py 52 -1.320814 6 C px - 33 -1.079818 4 C s 69 -0.968662 8 O s + 15 2.662165 2 C s 24 -2.062536 3 C s + 35 -2.067934 4 C py 6 1.479006 1 C s + 97 -1.402013 11 C px 7 1.369735 1 C px + 17 -1.353023 2 C py 52 -1.321062 6 C px + 33 -1.079757 4 C s 69 -0.969015 8 O s - Vector 68 Occ=0.000000D+00 E= 4.989251D-01 + Vector 68 Occ=0.000000D+00 E= 4.989249D-01 MO Center= 1.8D-01, -1.5D-02, 2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.913530 6 C py 8 1.849185 1 C py - 24 1.696294 3 C s 60 -1.636689 7 C s - 108 1.577619 12 C pz 78 -1.234351 9 O s - 114 1.166235 13 O s 51 -1.105771 6 C s - 6 0.871894 1 C s 16 -0.842419 2 C px + 53 1.912879 6 C py 8 1.848718 1 C py + 24 1.697982 3 C s 60 -1.636725 7 C s + 108 1.577855 12 C pz 78 -1.234518 9 O s + 114 1.166531 13 O s 51 -1.105455 6 C s + 6 0.870629 1 C s 16 -0.841788 2 C px - Vector 69 Occ=0.000000D+00 E= 5.389653D-01 + Vector 69 Occ=0.000000D+00 E= 5.389649D-01 MO Center= 2.9D-01, 2.3D-01, -3.5D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.593187 7 C s 51 2.254481 6 C s - 17 -1.561834 2 C py 108 1.436943 12 C pz - 98 1.382921 11 C py 6 -1.320056 1 C s - 116 1.139798 13 O py 8 -1.126606 1 C py - 53 -1.067782 6 C py 107 1.054559 12 C py + 60 2.593197 7 C s 51 2.254484 6 C s + 17 -1.561826 2 C py 108 1.436926 12 C pz + 98 1.382924 11 C py 6 -1.320073 1 C s + 116 1.139800 13 O py 8 -1.126629 1 C py + 53 -1.067799 6 C py 107 1.054557 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=268959744 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=268959744 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -23834,13 +23841,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01824074 y = -0.01479038 z = 0.08825489 + x = -0.01824013 y = -0.01478705 z = 0.08826220 moments of inertia (a.u.) ------------------ - 2437.427730695044 69.313338372479 50.020421963020 - 69.313338372479 1556.157834300992 -52.404393122634 - 50.020421963020 -52.404393122634 3618.752781016477 + 2437.428257831948 69.327015721483 50.029716243568 + 69.327015721483 1556.153062252142 -52.402353793119 + 50.029716243568 -52.402353793119 3618.742297112099 Mulliken analysis of the total density -------------------------------------- @@ -23876,16 +23883,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.770554 0.000000 2.068063 - 1 0 1 0 0.244320 0.000000 1.239108 - 1 0 0 1 -0.896300 0.000000 6.476837 + 1 1 0 0 0.770564 0.000000 2.068110 + 1 0 1 0 0.244305 0.000000 1.239388 + 1 0 0 1 -0.896340 0.000000 6.477443 - 2 2 0 0 -53.268175 0.000000 736.262446 - 2 1 1 0 -7.356511 0.000000 -48.988735 - 2 1 0 1 -0.105288 0.000000 -29.408748 - 2 0 2 0 -44.801750 0.000000 1260.042983 - 2 0 1 1 -3.559716 0.000000 14.278611 - 2 0 0 2 -62.340527 0.000000 98.939335 + 2 2 0 0 -53.268107 0.000000 736.258443 + 2 1 1 0 -7.356357 0.000000 -48.995824 + 2 1 0 1 -0.104821 0.000000 -29.413265 + 2 0 2 0 -44.801659 0.000000 1260.041685 + 2 0 1 1 -3.559556 0.000000 14.277740 + 2 0 0 2 -62.340623 0.000000 98.941030 Parallel integral file used 513 records with 0 large values @@ -23906,27 +23913,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32792017 -2.30160541 0.18500050 - 2 C 6.0000 1.97125334 -0.86518528 -0.34404404 - 3 C 6.0000 0.88944473 -2.95299930 0.14375015 - 4 C 6.0000 2.04311233 -2.22997888 -0.12515333 - 5 C 6.0000 0.43088208 3.44717484 -0.29973814 - 6 C 6.0000 -0.42346346 -0.92728415 -0.04013511 - 7 C 6.0000 0.74930136 -0.22025620 -0.29857000 - 8 O 8.0000 -2.77886161 -1.00763231 0.25984523 - 9 O 8.0000 0.47230216 1.86894714 1.52395652 - 10 O 8.0000 -1.88262325 0.96679657 -0.23797432 - 11 C 6.0000 -1.78274657 -0.35540959 0.01506872 - 12 C 6.0000 0.53711068 2.11130584 0.34522941 - 13 O 8.0000 0.75943204 1.13773483 -0.59218211 - 14 H 1.0000 -2.78244762 1.28074798 -0.17313284 - 15 H 1.0000 -1.23005599 -2.84184208 0.38633152 - 16 H 1.0000 2.84720592 -0.28686212 -0.55441776 - 17 H 1.0000 0.93832665 -4.00931319 0.31709358 - 18 H 1.0000 2.99438413 -2.72355548 -0.16220089 - 19 H 1.0000 -0.40979424 3.44580959 -0.97984435 - 20 H 1.0000 0.29773492 4.20563640 0.45452682 - 21 H 1.0000 1.32303068 3.65199969 -0.87632534 + 1 C 6.0000 -0.32790645 -2.30159582 0.18501096 + 2 C 6.0000 1.97127899 -0.86519842 -0.34402974 + 3 C 6.0000 0.88944692 -2.95301148 0.14372035 + 4 C 6.0000 2.04312087 -2.23000113 -0.12518112 + 5 C 6.0000 0.43087443 3.44717489 -0.29972921 + 6 C 6.0000 -0.42343659 -0.92727163 -0.04010878 + 7 C 6.0000 0.74933528 -0.22025325 -0.29853940 + 8 O 8.0000 -2.77881012 -1.00756010 0.26010554 + 9 O 8.0000 0.47207590 1.86894173 1.52396449 + 10 O 8.0000 -1.88261065 0.96677908 -0.23815581 + 11 C 6.0000 -1.78271434 -0.35538191 0.01512487 + 12 C 6.0000 0.53704090 2.11130439 0.34524530 + 13 O 8.0000 0.75949528 1.13773947 -0.59213684 + 14 H 1.0000 -2.78242960 1.28074056 -0.17330674 + 15 H 1.0000 -1.23005088 -2.84182298 0.38633046 + 16 H 1.0000 2.84723754 -0.28687999 -0.55438971 + 17 H 1.0000 0.93831326 -4.00933216 0.31702602 + 18 H 1.0000 2.99438611 -2.72358856 -0.16225467 + 19 H 1.0000 -0.40986858 3.44587232 -0.97975451 + 20 H 1.0000 0.29784648 4.20565141 0.45454301 + 21 H 1.0000 1.32298336 3.65192246 -0.87640024 Atomic Mass ----------- @@ -23936,13 +23943,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.7808501421 + Effective nuclear repulsion energy (a.u.) 786.7820638274 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.0073142355 1.2925004933 6.6700567101 + 2.0066263115 1.2932498167 6.6727964445 NWChem SCF Module ----------------- @@ -23959,8 +23966,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -23975,7 +23982,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1553.1s + Forming initial guess at 700.7s Loading old vectors from job with title : @@ -23983,7 +23990,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1553.1s + Starting SCF solution at 700.7s @@ -23996,10 +24003,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% @@ -24007,20 +24014,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6753341872 5.41D-02 8.40D-03 666.3 - 2 -644.6757032448 2.41D-03 5.73D-04 667.6 - 3 -644.6757044146 5.66D-06 1.07D-06 670.8 + 1 -644.6753269125 5.46D-02 8.49D-03 604.2 + 2 -644.6757032362 2.42D-03 5.76D-04 605.5 + 3 -644.6757044205 5.69D-06 1.07D-06 608.8 Final RHF results ------------------ - Total SCF energy = -644.675704414617 - One-electron energy = -2442.348097054120 - Two-electron energy = 1010.891542497395 - Nuclear repulsion energy = 786.780850142108 + Total SCF energy = -644.675704420538 + One-electron energy = -2442.350499207163 + Two-electron energy = 1010.892730959248 + Nuclear repulsion energy = 786.782063827377 - Time for solution = 14.2s + Time for solution = 13.8s Final eigenvalues @@ -24089,62 +24096,62 @@ aspirin ------------------------------------- Vector 14 Occ=2.000000D+00 E=-1.498273D+00 - MO Center= -1.4D+00, 5.1D-01, -5.6D-04, r^2= 3.0D+00 + MO Center= -1.4D+00, 5.1D-01, -5.4D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.325003 10 O s 83 0.287501 10 O s - 114 0.227263 13 O s 92 0.207546 11 C s - 65 0.202476 8 O s 69 0.197359 8 O s - 110 0.176892 13 O s + 87 0.324979 10 O s 83 0.287480 10 O s + 114 0.227310 13 O s 92 0.207527 11 C s + 65 0.202456 8 O s 69 0.197340 8 O s + 110 0.176930 13 O s - Vector 15 Occ=2.000000D+00 E=-1.487520D+00 + Vector 15 Occ=2.000000D+00 E=-1.487521D+00 MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.338205 13 O s 110 0.280995 13 O s - 78 0.214062 9 O s 74 0.207547 9 O s - 101 0.200217 12 C s 87 -0.196197 10 O s - 83 -0.172057 10 O s + 114 0.338180 13 O s 110 0.280976 13 O s + 78 0.214041 9 O s 74 0.207527 9 O s + 101 0.200200 12 C s 87 -0.196241 10 O s + 83 -0.172096 10 O s Vector 16 Occ=2.000000D+00 E=-1.391627D+00 MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371765 9 O s 114 0.372378 13 O s - 74 -0.353078 9 O s 110 0.271980 13 O s - 104 -0.212196 12 C pz 73 0.161641 9 O s + 78 0.371771 9 O s 114 -0.372377 13 O s + 74 0.353083 9 O s 110 -0.271978 13 O s + 104 0.212195 12 C pz 73 -0.161643 9 O s - Vector 17 Occ=2.000000D+00 E=-1.382752D+00 + Vector 17 Occ=2.000000D+00 E=-1.382751D+00 MO Center= -2.3D+00, -1.5D-01, 4.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.394987 8 O s 87 -0.381532 10 O s - 65 0.344041 8 O s 83 -0.301521 10 O s - 94 -0.179720 11 C py 64 -0.159684 8 O s + 69 0.394991 8 O s 87 -0.381531 10 O s + 65 0.344045 8 O s 83 -0.301520 10 O s + 94 -0.179711 11 C py 64 -0.159686 8 O s Vector 18 Occ=2.000000D+00 E=-1.191594D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.202175 6 C s 2 0.183046 1 C s - 56 0.176280 7 C s 11 0.170743 2 C s - 29 0.170399 4 C s 20 0.169213 3 C s + 56 0.176281 7 C s 11 0.170743 2 C s + 29 0.170399 4 C s 20 0.169212 3 C s Vector 19 Occ=2.000000D+00 E=-1.073261D+00 MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236773 4 C s 47 0.237185 6 C s - 33 -0.159465 4 C s 20 -0.157159 3 C s - 51 0.155523 6 C s + 29 0.236771 4 C s 47 -0.237180 6 C s + 33 0.159464 4 C s 20 0.157166 3 C s + 51 -0.155516 6 C s Vector 20 Occ=2.000000D+00 E=-1.064616D+00 MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200472 1 C s 11 -0.187736 2 C s - 38 0.181611 5 C s 42 0.174592 5 C s - 56 -0.162947 7 C s + 2 0.200473 1 C s 11 -0.187740 2 C s + 38 0.181607 5 C s 42 0.174589 5 C s + 56 -0.162940 7 C s Vector 21 Occ=2.000000D+00 E=-1.022185D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 @@ -24153,444 +24160,444 @@ aspirin 38 0.269317 5 C s 42 0.267901 5 C s 20 -0.171893 3 C s - Vector 22 Occ=2.000000D+00 E=-9.258066D-01 + Vector 22 Occ=2.000000D+00 E=-9.258070D-01 MO Center= -2.2D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.218546 11 C s 29 0.188699 4 C s - 85 -0.161317 10 O py 33 0.159303 4 C s - 84 0.153401 10 O px + 92 0.218544 11 C s 29 0.188698 4 C s + 85 -0.161313 10 O py 33 0.159303 4 C s + 84 0.153400 10 O px - Vector 23 Occ=2.000000D+00 E=-8.774255D-01 + Vector 23 Occ=2.000000D+00 E=-8.774256D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.243871 13 O py 20 -0.171315 3 C s - 116 0.153474 13 O py 49 -0.150012 6 C py + 112 0.243873 13 O py 20 -0.171316 3 C s + 116 0.153475 13 O py 49 -0.150011 6 C py - Vector 24 Occ=2.000000D+00 E=-8.372898D-01 + Vector 24 Occ=2.000000D+00 E=-8.372909D-01 MO Center= -4.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215754 7 C px 85 -0.204430 10 O py - 48 -0.162030 6 C px 92 0.156033 11 C s + 57 0.215757 7 C px 85 -0.204417 10 O py + 48 -0.162040 6 C px 92 0.156031 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044767D-01 + Vector 25 Occ=2.000000D+00 E=-8.044770D-01 MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187286 13 O py 85 -0.181863 10 O py - 58 -0.180729 7 C py 94 0.165622 11 C py - 101 0.153240 12 C s + 112 -0.187281 13 O py 85 0.181866 10 O py + 58 0.180726 7 C py 94 -0.165625 11 C py + 101 -0.153235 12 C s - Vector 26 Occ=2.000000D+00 E=-7.343432D-01 + Vector 26 Occ=2.000000D+00 E=-7.343422D-01 MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.205219 11 C py 85 -0.197464 10 O py - 13 -0.170132 2 C py 22 0.167498 3 C py + 94 -0.205211 11 C py 85 0.197459 10 O py + 13 0.170131 2 C py 22 -0.167503 3 C py - Vector 27 Occ=2.000000D+00 E=-7.187686D-01 + Vector 27 Occ=2.000000D+00 E=-7.187689D-01 MO Center= -7.8D-01, -3.2D-01, 3.1D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.270126 8 O s 84 0.238799 10 O px - 111 -0.185938 13 O px 66 -0.167208 8 O px - 67 -0.155272 8 O py 88 0.153220 10 O px + 69 0.270119 8 O s 84 0.238794 10 O px + 111 -0.185945 13 O px 66 -0.167200 8 O px + 67 -0.155252 8 O py 88 0.153216 10 O px - Vector 28 Occ=2.000000D+00 E=-6.994580D-01 + Vector 28 Occ=2.000000D+00 E=-6.994588D-01 MO Center= 4.1D-01, 1.8D+00, 4.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.243244 9 O py 103 0.225828 12 C py - 78 -0.210923 9 O s 77 -0.204642 9 O pz - 41 0.183029 5 C pz 101 0.177859 12 C s - 105 0.173558 12 C s 42 -0.166029 5 C s + 76 0.243252 9 O py 103 0.225839 12 C py + 78 -0.210911 9 O s 77 -0.204630 9 O pz + 41 0.183032 5 C pz 101 0.177855 12 C s + 105 0.173561 12 C s 42 -0.166039 5 C s - Vector 29 Occ=2.000000D+00 E=-6.937822D-01 + Vector 29 Occ=2.000000D+00 E=-6.937835D-01 MO Center= 2.5D-01, 7.6D-01, 3.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.287844 13 O pz 103 -0.185978 12 C py - 117 0.186299 13 O pz 78 -0.180664 9 O s - 77 -0.178591 9 O pz + 113 0.287830 13 O pz 103 -0.185950 12 C py + 117 0.186291 13 O pz 78 -0.180677 9 O s + 77 -0.178595 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.749167D-01 + Vector 30 Occ=2.000000D+00 E=-6.749157D-01 MO Center= -1.8D-02, -3.6D-01, 5.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.200752 10 O px 57 0.178879 7 C px - 111 0.157011 13 O px 67 -0.153306 8 O py - 69 0.152939 8 O s 22 0.150869 3 C py + 84 0.200736 10 O px 57 0.178872 7 C px + 111 0.157009 13 O px 67 -0.153302 8 O py + 69 0.152938 8 O s 22 0.150857 3 C py - Vector 31 Occ=2.000000D+00 E=-6.682621D-01 + Vector 31 Occ=2.000000D+00 E=-6.682634D-01 MO Center= 2.7D-01, -5.4D-01, 8.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209688 8 O px 31 0.170837 4 C py - 111 -0.171661 13 O px 30 -0.162474 4 C px - 22 0.158734 3 C py 51 -0.155624 6 C s + 66 0.209687 8 O px 31 0.170827 4 C py + 111 -0.171654 13 O px 30 -0.162481 4 C px + 22 0.158746 3 C py 51 -0.155626 6 C s - Vector 32 Occ=2.000000D+00 E=-6.479585D-01 + Vector 32 Occ=2.000000D+00 E=-6.479574D-01 MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.397091 10 O pz 90 0.277082 10 O pz - 95 0.270122 11 C pz 68 0.226374 8 O pz + 86 0.397073 10 O pz 90 0.277071 10 O pz + 95 0.270093 11 C pz 68 0.226359 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360863D-01 - MO Center= 2.5D-01, 6.2D-02, -3.2D-02, r^2= 7.8D+00 + Vector 33 Occ=2.000000D+00 E=-6.360862D-01 + MO Center= 2.5D-01, 6.3D-02, -3.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207873 1 C px 12 0.206849 2 C px - 39 0.168905 5 C px 57 -0.151338 7 C px + 3 0.207867 1 C px 12 0.206840 2 C px + 39 0.168905 5 C px 57 -0.151333 7 C px - Vector 34 Occ=2.000000D+00 E=-6.258433D-01 + Vector 34 Occ=2.000000D+00 E=-6.258432D-01 MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244582 1 C py 13 0.199962 2 C py - 12 0.190234 2 C px 49 -0.186700 6 C py - 122 0.181030 16 H s 120 -0.156234 15 H s + 4 0.244580 1 C py 13 0.199955 2 C py + 12 0.190246 2 C px 49 -0.186696 6 C py + 122 0.181034 16 H s 120 -0.156239 15 H s - Vector 35 Occ=2.000000D+00 E=-5.913537D-01 + Vector 35 Occ=2.000000D+00 E=-5.913534D-01 MO Center= -9.0D-01, -5.7D-02, -6.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287749 10 O px 66 0.263207 8 O px - 88 0.185568 10 O px 93 -0.184060 11 C px - 70 0.168805 8 O px 85 0.166227 10 O py + 84 0.287748 10 O px 66 0.263209 8 O px + 88 0.185566 10 O px 93 -0.184063 11 C px + 70 0.168806 8 O px 85 0.166211 10 O py - Vector 36 Occ=2.000000D+00 E=-5.853949D-01 + Vector 36 Occ=2.000000D+00 E=-5.853957D-01 MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.297279 9 O pz 41 0.268431 5 C pz - 113 0.255007 13 O pz 104 -0.216642 12 C pz - 117 0.191257 13 O pz 81 0.179782 9 O pz + 77 0.297274 9 O pz 41 0.268407 5 C pz + 113 0.255010 13 O pz 104 -0.216641 12 C pz + 117 0.191257 13 O pz 81 0.179780 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.766561D-01 + Vector 37 Occ=2.000000D+00 E=-5.766563D-01 MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266580 5 C py 41 0.237442 5 C pz - 130 0.236190 20 H s 22 -0.174087 3 C py - 131 0.171531 20 H s + 40 0.266582 5 C py 41 0.237455 5 C pz + 130 0.236203 20 H s 22 -0.174085 3 C py + 131 0.171541 20 H s - Vector 38 Occ=2.000000D+00 E=-5.620097D-01 + Vector 38 Occ=2.000000D+00 E=-5.620107D-01 MO Center= 7.4D-01, 9.5D-01, -3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301988 13 O px 39 -0.281277 5 C px - 115 0.217131 13 O px 21 -0.197402 3 C px - 30 0.183991 4 C px 43 -0.172152 5 C px - 3 0.163650 1 C px 128 0.164265 19 H s + 111 -0.301996 13 O px 39 0.281276 5 C px + 115 -0.217138 13 O px 21 0.197389 3 C px + 30 -0.183986 4 C px 43 0.172153 5 C px + 3 -0.163630 1 C px 128 -0.164290 19 H s - Vector 39 Occ=2.000000D+00 E=-5.386493D-01 + Vector 39 Occ=2.000000D+00 E=-5.386494D-01 MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221380 4 C py 22 -0.205606 3 C py - 4 0.189419 1 C py 13 -0.187155 2 C py - 124 0.163394 17 H s + 31 0.221380 4 C py 22 -0.205620 3 C py + 4 0.189427 1 C py 13 -0.187165 2 C py + 124 0.163400 17 H s - Vector 40 Occ=2.000000D+00 E=-5.223830D-01 + Vector 40 Occ=2.000000D+00 E=-5.223831D-01 MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.226545 9 O px 30 -0.205713 4 C px - 57 -0.203293 7 C px 3 -0.190183 1 C px - 21 0.189110 3 C px 12 0.162876 2 C px - 79 0.160168 9 O px + 75 0.226547 9 O px 30 -0.205714 4 C px + 57 -0.203290 7 C px 3 -0.190186 1 C px + 21 0.189100 3 C px 12 0.162867 2 C px + 79 0.160169 9 O px - Vector 41 Occ=2.000000D+00 E=-5.195551D-01 + Vector 41 Occ=2.000000D+00 E=-5.195556D-01 MO Center= 3.7D-01, -7.5D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217627 13 O pz 86 0.198180 10 O pz - 5 -0.180086 1 C pz 117 0.173782 13 O pz - 32 -0.169213 4 C pz 90 0.161428 10 O pz + 113 0.217629 13 O pz 86 0.198173 10 O pz + 5 -0.180089 1 C pz 117 0.173783 13 O pz + 32 -0.169215 4 C pz 90 0.161421 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.874075D-01 + Vector 42 Occ=2.000000D+00 E=-4.874079D-01 MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.391621 8 O pz 86 -0.314182 10 O pz - 72 0.300036 8 O pz 90 -0.275216 10 O pz - 111 -0.174372 13 O px 95 0.154543 11 C pz - 75 0.150217 9 O px + 68 0.391609 8 O pz 86 -0.314148 10 O pz + 72 0.300025 8 O pz 90 -0.275187 10 O pz + 111 -0.174403 13 O px 95 0.154532 11 C pz + 75 0.150232 9 O px - Vector 43 Occ=2.000000D+00 E=-4.716373D-01 + Vector 43 Occ=2.000000D+00 E=-4.716381D-01 MO Center= -5.9D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.311789 9 O px 111 -0.309181 13 O px - 67 -0.297684 8 O py 115 -0.263379 13 O px - 79 0.240593 9 O px 71 -0.214437 8 O py - 86 0.194434 10 O pz 51 -0.173461 6 C s - 90 0.165398 10 O pz + 75 -0.311808 9 O px 111 0.309169 13 O px + 67 0.297668 8 O py 115 0.263371 13 O px + 79 -0.240605 9 O px 71 0.214426 8 O py + 86 -0.194479 10 O pz 51 0.173452 6 C s + 90 -0.165439 10 O pz - Vector 44 Occ=2.000000D+00 E=-4.640602D-01 + Vector 44 Occ=2.000000D+00 E=-4.640606D-01 MO Center= -1.3D+00, -3.1D-02, 3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.355696 8 O py 66 -0.271123 8 O px - 71 0.256587 8 O py 52 -0.243149 6 C px - 75 0.220760 9 O px 85 0.186983 10 O py - 89 0.187673 10 O py 70 -0.184639 8 O px - 48 -0.174294 6 C px 76 -0.170507 9 O py + 67 0.355705 8 O py 66 -0.271141 8 O px + 71 0.256593 8 O py 52 -0.243145 6 C px + 75 0.220726 9 O px 85 0.186995 10 O py + 89 0.187684 10 O py 70 -0.184651 8 O px + 48 -0.174290 6 C px 76 -0.170534 9 O py - Vector 45 Occ=2.000000D+00 E=-4.543699D-01 + Vector 45 Occ=2.000000D+00 E=-4.543705D-01 MO Center= 2.9D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.525362 9 O py 80 0.379571 9 O py - 114 0.186366 13 O s 117 0.180936 13 O pz - 113 0.175329 13 O pz 40 0.157832 5 C py - 42 -0.152480 5 C s + 76 0.525353 9 O py 80 0.379565 9 O py + 114 0.186364 13 O s 117 0.180918 13 O pz + 113 0.175311 13 O pz 40 0.157829 5 C py + 42 -0.152478 5 C s - Vector 46 Occ=2.000000D+00 E=-3.656936D-01 + Vector 46 Occ=2.000000D+00 E=-3.656933D-01 MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321797 6 C pz 54 0.289258 6 C pz + 50 0.321798 6 C pz 54 0.289251 6 C pz 32 -0.283382 4 C pz 36 -0.234346 4 C pz - 14 -0.214499 2 C pz 5 0.184630 1 C pz - 18 -0.176613 2 C pz 68 -0.170617 8 O pz + 14 -0.214500 2 C pz 5 0.184631 1 C pz + 18 -0.176613 2 C pz 68 -0.170609 8 O pz - Vector 47 Occ=2.000000D+00 E=-3.536074D-01 + Vector 47 Occ=2.000000D+00 E=-3.536064D-01 MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.295853 3 C pz 59 -0.294465 7 C pz - 27 0.252649 3 C pz 14 -0.240878 2 C pz - 5 0.227933 1 C pz 63 -0.216688 7 C pz - 18 -0.207567 2 C pz 9 0.192420 1 C pz - 113 0.152634 13 O pz + 23 0.295853 3 C pz 59 -0.294464 7 C pz + 27 0.252649 3 C pz 14 -0.240880 2 C pz + 5 0.227932 1 C pz 63 -0.216688 7 C pz + 18 -0.207569 2 C pz 9 0.192420 1 C pz + 113 0.152639 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.436267D-02 + Vector 48 Occ=0.000000D+00 E= 7.436294D-02 MO Center= -8.4D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.426250 4 C pz 54 0.377672 6 C pz - 9 -0.311861 1 C pz 63 -0.279507 7 C pz + 36 0.426252 4 C pz 54 0.377653 6 C pz + 9 -0.311868 1 C pz 63 -0.279520 7 C pz 99 0.266564 11 C pz 32 0.264005 4 C pz - 72 -0.264818 8 O pz 95 0.264304 11 C pz - 50 0.217314 6 C pz 68 -0.213568 8 O pz + 72 -0.264804 8 O pz 95 0.264294 11 C pz + 50 0.217316 6 C pz 68 -0.213558 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.277705D-01 + Vector 49 Occ=0.000000D+00 E= 1.277697D-01 MO Center= 8.0D-01, -1.4D+00, -5.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501336 1 C pz 18 0.488153 2 C pz - 27 -0.476408 3 C pz 63 -0.456447 7 C pz - 59 -0.302827 7 C pz 5 0.271373 1 C pz - 14 0.263608 2 C pz 23 -0.253353 3 C pz - 105 0.150683 12 C s + 9 0.501334 1 C pz 18 0.488158 2 C pz + 27 -0.476396 3 C pz 63 -0.456437 7 C pz + 59 -0.302820 7 C pz 5 0.271372 1 C pz + 14 0.263609 2 C pz 23 -0.253347 3 C pz + 105 0.150678 12 C s Vector 50 Occ=0.000000D+00 E= 1.699153D-01 MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.575155 12 C px 129 0.551476 19 H s - 102 0.482949 12 C px 133 -0.475869 21 H s - 79 -0.448996 9 O px 75 -0.335217 9 O px - 43 0.311825 5 C px 61 -0.283489 7 C px - 15 0.266798 2 C s 51 -0.249713 6 C s + 106 0.575141 12 C px 129 0.551567 19 H s + 102 0.482930 12 C px 133 -0.475761 21 H s + 79 -0.448982 9 O px 75 -0.335204 9 O px + 43 0.311816 5 C px 61 -0.283467 7 C px + 15 0.266802 2 C s 51 -0.249722 6 C s - Vector 51 Occ=0.000000D+00 E= 2.114895D-01 + Vector 51 Occ=0.000000D+00 E= 2.114885D-01 MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.381610 14 H s 87 -0.852841 10 O s - 42 -0.664291 5 C s 129 0.543117 19 H s - 96 0.494284 11 C s 52 0.473765 6 C px - 88 0.450433 10 O px 60 -0.437366 7 C s - 133 0.368867 21 H s 33 -0.330537 4 C s + 119 1.381575 14 H s 87 -0.852820 10 O s + 42 -0.664290 5 C s 129 0.543109 19 H s + 96 0.494285 11 C s 52 0.473779 6 C px + 88 0.450403 10 O px 60 -0.437382 7 C s + 133 0.368887 21 H s 33 -0.330518 4 C s - Vector 52 Occ=0.000000D+00 E= 2.201279D-01 + Vector 52 Occ=0.000000D+00 E= 2.201276D-01 MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.595162 11 C pz 36 -0.527873 4 C pz - 95 0.428192 11 C pz 27 0.394647 3 C pz - 18 0.369008 2 C pz 72 -0.365082 8 O pz - 54 -0.332821 6 C pz 68 -0.249238 8 O pz - 32 -0.224472 4 C pz 90 -0.214522 10 O pz + 99 0.595114 11 C pz 36 -0.527860 4 C pz + 95 0.428171 11 C pz 27 0.394646 3 C pz + 18 0.368984 2 C pz 72 -0.365063 8 O pz + 54 -0.332814 6 C pz 68 -0.249226 8 O pz + 32 -0.224469 4 C pz 90 -0.214494 10 O pz Vector 53 Occ=0.000000D+00 E= 2.333168D-01 - MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 + MO Center= 1.6D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.199668 18 H s 33 -1.004906 4 C s - 125 0.965905 17 H s 123 0.912493 16 H s - 24 -0.834310 3 C s 15 -0.603544 2 C s - 42 0.597381 5 C s 121 0.549127 15 H s - 34 -0.497473 4 C px 6 -0.464817 1 C s + 127 1.199676 18 H s 33 -1.004919 4 C s + 125 0.965910 17 H s 123 0.912497 16 H s + 24 -0.834312 3 C s 15 -0.603535 2 C s + 42 0.597376 5 C s 121 0.549127 15 H s + 34 -0.497473 4 C px 6 -0.464821 1 C s - Vector 54 Occ=0.000000D+00 E= 2.569431D-01 + Vector 54 Occ=0.000000D+00 E= 2.569450D-01 MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.362316 5 C s 133 -1.361788 21 H s - 131 -0.995406 20 H s 129 -0.915527 19 H s - 119 0.581938 14 H s 105 -0.511543 12 C s - 123 -0.462378 16 H s 44 0.367865 5 C py - 16 0.336346 2 C px 114 0.325803 13 O s + 42 2.362322 5 C s 133 -1.361725 21 H s + 131 -0.995441 20 H s 129 -0.915577 19 H s + 119 0.581965 14 H s 105 -0.511512 12 C s + 123 -0.462359 16 H s 44 0.367857 5 C py + 16 0.336315 2 C px 114 0.325805 13 O s Vector 55 Occ=0.000000D+00 E= 2.853103D-01 MO Center= 1.1D+00, -1.2D+00, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.389345 17 H s 123 -1.364843 16 H s - 24 -1.300706 3 C s 15 0.876053 2 C s - 131 0.867261 20 H s 121 0.857867 15 H s - 26 0.659411 3 C py 16 0.620386 2 C px - 17 0.548368 2 C py 7 0.527242 1 C px + 125 -1.389324 17 H s 123 1.364804 16 H s + 24 1.300678 3 C s 15 -0.876009 2 C s + 131 -0.867310 20 H s 121 -0.857845 15 H s + 26 -0.659399 3 C py 16 -0.620374 2 C px + 17 -0.548346 2 C py 7 -0.527228 1 C px - Vector 56 Occ=0.000000D+00 E= 2.955064D-01 + Vector 56 Occ=0.000000D+00 E= 2.955072D-01 MO Center= 5.8D-01, 1.6D+00, -4.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.414168 20 H s 45 -1.023955 5 C pz - 127 0.859338 18 H s 33 -0.806108 4 C s - 129 -0.796471 19 H s 121 -0.792202 15 H s - 133 -0.721556 21 H s 6 0.713193 1 C s - 123 0.590450 16 H s 24 0.540406 3 C s + 131 1.414179 20 H s 45 -1.023922 5 C pz + 127 0.859386 18 H s 33 -0.806124 4 C s + 121 -0.792219 15 H s 129 -0.796130 19 H s + 133 -0.721857 21 H s 6 0.713210 1 C s + 123 0.590489 16 H s 24 0.540475 3 C s - Vector 57 Occ=0.000000D+00 E= 3.139935D-01 + Vector 57 Occ=0.000000D+00 E= 3.139936D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.914315 18 H s 123 -1.617383 16 H s - 6 1.434431 1 C s 34 -1.346776 4 C px - 16 1.218864 2 C px 33 -0.869347 4 C s - 60 0.716243 7 C s 131 -0.597635 20 H s - 35 0.592163 4 C py 51 -0.585993 6 C s + 127 1.914170 18 H s 123 -1.617341 16 H s + 6 1.434424 1 C s 34 -1.346628 4 C px + 16 1.218700 2 C px 33 -0.869347 4 C s + 60 0.716109 7 C s 131 -0.597766 20 H s + 35 0.592093 4 C py 51 -0.585946 6 C s - Vector 58 Occ=0.000000D+00 E= 3.202491D-01 + Vector 58 Occ=0.000000D+00 E= 3.202489D-01 MO Center= 3.5D-01, 1.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.374857 17 H s 26 1.198555 3 C py - 121 -1.138493 15 H s 43 -0.994342 5 C px - 129 -0.995760 19 H s 133 0.951485 21 H s - 7 -0.875705 1 C px 16 -0.841752 2 C px - 62 0.845465 7 C py 15 0.786305 2 C s + 125 1.375078 17 H s 26 1.198824 3 C py + 121 -1.138511 15 H s 43 -0.994247 5 C px + 129 -0.995894 19 H s 133 0.951314 21 H s + 7 -0.875833 1 C px 16 -0.842151 2 C px + 62 0.845760 7 C py 15 0.786220 2 C s - Vector 59 Occ=0.000000D+00 E= 3.308569D-01 + Vector 59 Occ=0.000000D+00 E= 3.308583D-01 MO Center= 3.7D-02, 6.1D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.393072 15 H s 129 -1.333539 19 H s - 43 -1.128164 5 C px 125 -1.117146 17 H s - 133 1.079720 21 H s 26 -1.044234 3 C py - 7 1.014877 1 C px 60 0.742274 7 C s - 51 -0.693381 6 C s 52 -0.693921 6 C px + 121 1.392982 15 H s 129 -1.333704 19 H s + 43 -1.128237 5 C px 125 -1.116962 17 H s + 133 1.079692 21 H s 26 -1.044052 3 C py + 7 1.014772 1 C px 60 0.742233 7 C s + 51 -0.693268 6 C s 52 -0.693827 6 C px - Vector 60 Occ=0.000000D+00 E= 3.512277D-01 + Vector 60 Occ=0.000000D+00 E= 3.512278D-01 MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.715603 12 C s 44 1.073768 5 C py - 15 -0.901411 2 C s 114 -0.871839 13 O s - 121 0.797157 15 H s 131 -0.601386 20 H s - 8 0.523261 1 C py 35 0.521376 4 C py - 9 -0.502851 1 C pz 60 0.497436 7 C s + 105 1.715710 12 C s 44 1.073848 5 C py + 15 -0.901379 2 C s 114 -0.871883 13 O s + 121 0.797079 15 H s 131 -0.601474 20 H s + 8 0.523232 1 C py 35 0.521378 4 C py + 9 -0.502823 1 C pz 60 0.497519 7 C s - Vector 61 Occ=0.000000D+00 E= 3.718120D-01 + Vector 61 Occ=0.000000D+00 E= 3.718093D-01 MO Center= 3.8D-01, -9.6D-01, -2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.662623 7 C py 121 0.662736 15 H s - 8 0.653614 1 C py 54 -0.637163 6 C pz - 114 -0.604047 13 O s 24 0.598957 3 C s - 15 -0.572096 2 C s 35 0.530510 4 C py - 96 -0.495939 11 C s 18 -0.458708 2 C pz + 62 0.662679 7 C py 121 0.662846 15 H s + 8 0.653633 1 C py 54 -0.637168 6 C pz + 114 -0.604023 13 O s 24 0.598980 3 C s + 15 -0.572110 2 C s 35 0.530523 4 C py + 96 -0.495846 11 C s 18 -0.458683 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.062314D-01 + Vector 62 Occ=0.000000D+00 E= 4.062320D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.214924 12 C s 42 -1.996332 5 C s - 44 1.630252 5 C py 107 1.486732 12 C py - 45 -1.016553 5 C pz 33 -0.694433 4 C s - 108 -0.689379 12 C pz 96 0.671560 11 C s - 17 -0.529603 2 C py 16 0.427633 2 C px + 105 2.215039 12 C s 42 -1.996251 5 C s + 44 1.630196 5 C py 107 1.486682 12 C py + 45 -1.016634 5 C pz 33 -0.694394 4 C s + 108 -0.689227 12 C pz 96 0.671696 11 C s + 17 -0.529548 2 C py 16 0.427464 2 C px - Vector 63 Occ=0.000000D+00 E= 4.212129D-01 + Vector 63 Occ=0.000000D+00 E= 4.212130D-01 MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.860026 7 C s 33 -1.775760 4 C s - 24 1.662351 3 C s 26 1.268579 3 C py - 34 1.142888 4 C px 96 1.102565 11 C s - 51 -1.027107 6 C s 69 -1.008072 8 O s - 15 -0.989505 2 C s 17 -0.952238 2 C py + 60 1.860075 7 C s 33 -1.775815 4 C s + 24 1.662340 3 C s 26 1.268584 3 C py + 34 1.142904 4 C px 96 1.102672 11 C s + 51 -1.027168 6 C s 69 -1.008099 8 O s + 15 -0.989521 2 C s 17 -0.952280 2 C py - Vector 64 Occ=0.000000D+00 E= 4.292308D-01 + Vector 64 Occ=0.000000D+00 E= 4.292292D-01 MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.126342 11 C s 6 1.574661 1 C s - 60 -1.361398 7 C s 52 1.102074 6 C px - 25 0.878561 3 C px 33 -0.839109 4 C s - 87 -0.762711 10 O s 89 0.757131 10 O py - 62 0.735966 7 C py 15 0.704851 2 C s + 96 2.126273 11 C s 6 1.574558 1 C s + 60 -1.361499 7 C s 52 1.102090 6 C px + 25 0.878447 3 C px 33 -0.838875 4 C s + 87 -0.762695 10 O s 89 0.757100 10 O py + 62 0.735938 7 C py 15 0.704825 2 C s - Vector 65 Occ=0.000000D+00 E= 4.576344D-01 + Vector 65 Occ=0.000000D+00 E= 4.576332D-01 MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.850914 11 C s 33 1.704660 4 C s - 6 -1.497723 1 C s 69 -1.325034 8 O s - 25 -1.299948 3 C px 97 -1.037287 11 C px - 34 -1.028754 4 C px 17 0.896591 2 C py - 53 -0.865708 6 C py 78 -0.831403 9 O s + 96 1.850714 11 C s 33 1.704718 4 C s + 6 -1.497863 1 C s 69 -1.324953 8 O s + 25 -1.300009 3 C px 97 -1.037209 11 C px + 34 -1.028750 4 C px 17 0.896601 2 C py + 53 -0.865748 6 C py 78 -0.831533 9 O s - Vector 66 Occ=0.000000D+00 E= 4.849687D-01 + Vector 66 Occ=0.000000D+00 E= 4.849702D-01 MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.706793 7 C s 78 -1.672927 9 O s - 108 1.637127 12 C pz 96 -1.202630 11 C s - 33 -1.105896 4 C s 105 1.069189 12 C s - 42 1.041207 5 C s 107 -1.039980 12 C py - 8 -0.967913 1 C py 53 -0.875095 6 C py + 60 1.706921 7 C s 78 -1.672687 9 O s + 108 1.636864 12 C pz 96 -1.202608 11 C s + 33 -1.105821 4 C s 105 1.069023 12 C s + 42 1.041153 5 C s 107 -1.039985 12 C py + 8 -0.968230 1 C py 53 -0.875373 6 C py - Vector 67 Occ=0.000000D+00 E= 4.985782D-01 - MO Center= 8.1D-01, -1.7D+00, -5.6D-02, r^2= 6.8D+00 + Vector 67 Occ=0.000000D+00 E= 4.985780D-01 + MO Center= 8.0D-01, -1.7D+00, -5.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.704194 2 C s 35 -1.986739 4 C py - 24 -1.679629 3 C s 6 1.607130 1 C s - 97 -1.524880 11 C px 52 -1.357801 6 C px - 17 -1.213332 2 C py 7 1.180528 1 C px - 53 1.070402 6 C py 33 -1.051256 4 C s + 15 2.703983 2 C s 35 -1.985188 4 C py + 24 -1.674436 3 C s 6 1.608256 1 C s + 97 -1.525993 11 C px 52 -1.357889 6 C px + 17 -1.211265 2 C py 7 1.177882 1 C px + 53 1.074412 6 C py 33 -1.050595 4 C s - Vector 68 Occ=0.000000D+00 E= 4.988944D-01 - MO Center= 3.6D-01, -5.6D-02, 2.2D-01, r^2= 8.7D+00 + Vector 68 Occ=0.000000D+00 E= 4.988948D-01 + MO Center= 3.6D-01, -5.7D-02, 2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.084090 3 C s 53 1.710001 6 C py - 8 1.693097 1 C py 60 -1.609828 7 C s - 108 1.600410 12 C pz 78 -1.246486 9 O s - 114 1.214880 13 O s 7 -1.082814 1 C px - 51 -1.000456 6 C s 17 0.872182 2 C py + 24 2.088313 3 C s 53 1.707163 6 C py + 8 1.690829 1 C py 60 -1.609240 7 C s + 108 1.600132 12 C pz 78 -1.246176 9 O s + 114 1.215171 13 O s 7 -1.085687 1 C px + 51 -0.998989 6 C s 17 0.875084 2 C py - Vector 69 Occ=0.000000D+00 E= 5.389088D-01 + Vector 69 Occ=0.000000D+00 E= 5.389079D-01 MO Center= 2.9D-01, 2.3D-01, -2.6D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.596626 7 C s 51 2.254340 6 C s - 17 -1.558866 2 C py 108 1.430388 12 C pz - 98 1.384148 11 C py 6 -1.327698 1 C s - 116 1.141557 13 O py 8 -1.135734 1 C py - 53 -1.077836 6 C py 107 1.054415 12 C py + 60 2.596642 7 C s 51 2.254414 6 C s + 17 -1.558876 2 C py 108 1.430268 12 C pz + 98 1.384175 11 C py 6 -1.327743 1 C s + 116 1.141548 13 O py 8 -1.135803 1 C py + 53 -1.077849 6 C py 107 1.054412 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=269484032 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -24603,13 +24610,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01894894 y = -0.01415376 z = 0.09058033 + x = -0.01895692 y = -0.01414484 z = 0.09061323 moments of inertia (a.u.) ------------------ - 2437.874055088314 72.949729696279 53.234704564267 - 72.949729696279 1554.874651136856 -51.802104390309 - 53.234704564267 -51.802104390309 3615.903886036130 + 2437.877277494180 73.000953751308 53.281517240081 + 73.000953751308 1554.856356784299 -51.788365007188 + 53.281517240081 -51.788365007188 3615.870941714017 Mulliken analysis of the total density -------------------------------------- @@ -24645,16 +24652,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.775360 0.000000 2.007314 - 1 0 1 0 0.241767 0.000000 1.292500 - 1 0 0 1 -0.908707 0.000000 6.670057 + 1 1 0 0 0.775421 0.000000 2.006626 + 1 0 1 0 0.241740 0.000000 1.293250 + 1 0 0 1 -0.908880 0.000000 6.672796 - 2 2 0 0 -53.234490 0.000000 735.124976 - 2 1 1 0 -7.302910 0.000000 -50.829367 - 2 1 0 1 0.044577 0.000000 -30.993024 - 2 0 2 0 -44.776401 0.000000 1259.778681 - 2 0 1 1 -3.511335 0.000000 14.010705 - 2 0 0 2 -62.368784 0.000000 99.489344 + 2 2 0 0 -53.234134 0.000000 735.111484 + 2 1 1 0 -7.302237 0.000000 -50.855354 + 2 1 0 1 0.046613 0.000000 -31.015935 + 2 0 2 0 -44.775995 0.000000 1259.776170 + 2 0 1 1 -3.510576 0.000000 14.004438 + 2 0 0 2 -62.369237 0.000000 99.494303 Parallel integral file used 514 records with 0 large values @@ -24674,39 +24681,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.619679 -4.349404 0.349600 0.000052 0.000091 0.000374 - 2 C 3.725129 -1.634963 -0.650149 0.000007 -0.000008 0.000008 - 3 C 1.680807 -5.580360 0.271648 -0.000007 0.000003 -0.000022 - 4 C 3.860922 -4.214049 -0.236505 -0.000018 -0.000062 -0.000112 - 5 C 0.814249 6.514216 -0.566423 0.000020 -0.000076 -0.000097 - 6 C -0.800230 -1.752313 -0.075844 -0.000041 -0.000087 -0.000077 - 7 C 1.415974 -0.416224 -0.564215 0.000051 -0.000002 0.000070 - 8 O -5.251287 -1.904149 0.491036 0.000384 0.000244 -0.000049 - 9 O 0.892522 3.531798 2.879860 0.000046 0.000146 0.000049 - 10 O -3.557642 1.826981 -0.449706 0.000514 -0.000218 0.000066 - 11 C -3.368903 -0.671627 0.028476 -0.000262 -0.000235 -0.000015 - 12 C 1.014992 3.989790 0.652389 -0.000131 -0.000097 -0.000006 - 13 O 1.435118 2.150007 -1.119062 -0.000028 0.000042 -0.000137 - 14 H -5.258064 2.420263 -0.327174 -0.000511 0.000244 -0.000040 - 15 H -2.324469 -5.370303 0.730061 -0.000057 -0.000027 -0.000149 - 16 H 5.380439 -0.542091 -1.047698 0.000003 0.000007 0.000032 - 17 H 1.773180 -7.576503 0.599220 -0.000014 -0.000006 -0.000030 - 18 H 5.658566 -5.146774 -0.306515 0.000012 0.000018 -0.000007 - 19 H -0.774399 6.511636 -1.851637 -0.000039 0.000009 0.000033 - 20 H 0.562637 7.947500 0.858931 -0.000012 -0.000001 0.000045 - 21 H 2.500165 6.901279 -1.656015 0.000032 0.000014 0.000066 + 1 C -0.619653 -4.349385 0.349620 0.000053 0.000093 0.000378 + 2 C 3.725177 -1.634988 -0.650122 0.000007 -0.000007 0.000009 + 3 C 1.680811 -5.580383 0.271592 -0.000006 0.000002 -0.000022 + 4 C 3.860939 -4.214091 -0.236558 -0.000018 -0.000064 -0.000113 + 5 C 0.814235 6.514216 -0.566406 0.000021 -0.000076 -0.000100 + 6 C -0.800179 -1.752289 -0.075795 -0.000040 -0.000088 -0.000079 + 7 C 1.416038 -0.416218 -0.564158 0.000051 0.000001 0.000071 + 8 O -5.251190 -1.904013 0.491528 0.000382 0.000242 -0.000047 + 9 O 0.892094 3.531788 2.879875 0.000047 0.000145 0.000051 + 10 O -3.557618 1.826948 -0.450049 0.000512 -0.000216 0.000066 + 11 C -3.368842 -0.671574 0.028582 -0.000261 -0.000234 -0.000016 + 12 C 1.014860 3.989787 0.652419 -0.000132 -0.000097 -0.000008 + 13 O 1.435238 2.150016 -1.118976 -0.000027 0.000042 -0.000137 + 14 H -5.258030 2.420249 -0.327502 -0.000510 0.000243 -0.000041 + 15 H -2.324459 -5.370267 0.730059 -0.000058 -0.000027 -0.000151 + 16 H 5.380499 -0.542125 -1.047645 0.000003 0.000007 0.000032 + 17 H 1.773155 -7.576539 0.599092 -0.000014 -0.000006 -0.000031 + 18 H 5.658569 -5.146836 -0.306617 0.000012 0.000018 -0.000007 + 19 H -0.774539 6.511754 -1.851468 -0.000039 0.000010 0.000034 + 20 H 0.562848 7.947529 0.858962 -0.000012 -0.000001 0.000045 + 21 H 2.500076 6.901133 -1.656156 0.000031 0.000014 0.000067 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.09 | 15.14 | + | CPU | 0.07 | 12.99 | ---------------------------------------- - | WALL | 0.09 | 15.14 | + | WALL | 0.07 | 12.99 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -644.67570441 -4.6D-06 0.00056 0.00008 0.01296 0.04472 1616.1 +@ 16 -644.67570442 -4.6D-06 0.00056 0.00008 0.01308 0.04517 730.0 ok @@ -24723,7 +24730,7 @@ rate(mb/s): 0.00e+00 0.00e+00 3 Stretch 1 15 1.07063 0.00003 4 Stretch 2 4 1.38410 0.00003 5 Stretch 2 7 1.38245 0.00000 - 6 Stretch 2 16 1.07052 0.00000 + 6 Stretch 2 16 1.07052 -0.00000 7 Stretch 3 4 1.38781 0.00003 8 Stretch 3 17 1.07156 0.00000 9 Stretch 4 18 1.07234 0.00000 @@ -24733,84 +24740,84 @@ rate(mb/s): 0.00e+00 0.00e+00 13 Stretch 5 21 1.08182 -0.00001 14 Stretch 6 7 1.39358 -0.00007 15 Stretch 6 11 1.47572 -0.00010 - 16 Stretch 7 13 1.38941 0.00005 - 17 Stretch 8 11 1.21555 -0.00046 + 16 Stretch 7 13 1.38940 0.00004 + 17 Stretch 8 11 1.21555 -0.00045 18 Stretch 9 12 1.20513 0.00002 19 Stretch 10 11 1.34990 0.00002 20 Stretch 10 14 0.95522 0.00056 21 Stretch 12 13 1.36967 0.00007 - 22 Bend 1 3 4 119.52019 -0.00001 - 23 Bend 1 3 17 120.01613 0.00000 - 24 Bend 1 6 7 118.15183 0.00007 - 25 Bend 1 6 11 116.01081 0.00006 - 26 Bend 2 4 3 120.07916 -0.00002 - 27 Bend 2 4 18 119.63363 -0.00000 - 28 Bend 2 7 6 120.88159 0.00001 - 29 Bend 2 7 13 116.26781 0.00011 - 30 Bend 3 1 6 121.31823 -0.00002 - 31 Bend 3 1 15 120.68230 0.00002 - 32 Bend 3 4 18 120.28703 0.00002 - 33 Bend 4 2 7 120.04577 -0.00003 - 34 Bend 4 2 16 121.41870 0.00002 - 35 Bend 4 3 17 120.46360 0.00001 - 36 Bend 5 12 9 126.93958 -0.00009 - 37 Bend 5 12 13 110.68650 -0.00000 - 38 Bend 6 1 15 117.99858 -0.00000 - 39 Bend 6 7 13 122.76547 -0.00012 - 40 Bend 6 11 8 123.67097 0.00002 - 41 Bend 6 11 10 116.14924 -0.00004 - 42 Bend 7 2 16 118.53508 0.00001 - 43 Bend 7 6 11 125.83696 -0.00013 - 44 Bend 7 13 12 123.29293 -0.00001 - 45 Bend 8 11 10 120.17710 0.00003 - 46 Bend 9 12 13 122.35698 0.00009 - 47 Bend 11 10 14 112.26538 0.00007 - 48 Bend 12 5 19 109.09630 0.00001 - 49 Bend 12 5 20 109.71808 -0.00003 - 50 Bend 12 5 21 110.01709 -0.00000 - 51 Bend 19 5 20 110.17937 -0.00000 - 52 Bend 19 5 21 107.82789 0.00003 - 53 Bend 20 5 21 109.97388 0.00000 - 54 Torsion 1 3 4 2 0.28485 0.00000 - 55 Torsion 1 3 4 18 -179.86882 -0.00000 - 56 Torsion 1 6 7 2 0.64966 0.00002 - 57 Torsion 1 6 7 13 177.16836 -0.00000 - 58 Torsion 1 6 11 8 1.13304 0.00001 - 59 Torsion 1 6 11 10 -178.27015 -0.00000 - 60 Torsion 2 4 3 17 -179.81404 -0.00001 - 61 Torsion 2 7 6 11 -179.11032 0.00002 - 62 Torsion 2 7 13 12 -109.86061 -0.00003 - 63 Torsion 3 1 6 7 -0.53069 -0.00004 - 64 Torsion 3 1 6 11 179.25280 -0.00004 - 65 Torsion 3 4 2 7 -0.16643 -0.00002 - 66 Torsion 3 4 2 16 -179.92047 -0.00001 - 67 Torsion 4 2 7 6 -0.31083 0.00001 - 68 Torsion 4 2 7 13 -177.04656 0.00004 - 69 Torsion 4 3 1 6 0.07046 0.00003 - 70 Torsion 4 3 1 15 179.71802 -0.00005 - 71 Torsion 5 12 13 7 -172.41423 0.00002 - 72 Torsion 6 1 3 17 -179.83110 0.00004 - 73 Torsion 6 7 2 16 179.45025 -0.00000 - 74 Torsion 6 7 13 12 73.47103 -0.00001 - 75 Torsion 6 11 10 14 -179.03370 -0.00002 - 76 Torsion 7 2 4 18 179.98623 -0.00002 - 77 Torsion 7 6 1 15 179.81259 0.00003 - 78 Torsion 7 6 11 8 -179.10244 0.00000 - 79 Torsion 7 6 11 10 1.49437 -0.00001 - 80 Torsion 7 13 12 9 8.98671 0.00003 - 81 Torsion 8 11 10 14 1.54085 -0.00003 - 82 Torsion 9 12 5 19 -119.89969 0.00001 - 83 Torsion 9 12 5 20 0.88885 -0.00001 - 84 Torsion 9 12 5 21 122.00467 -0.00003 - 85 Torsion 11 6 1 15 -0.40392 0.00003 - 86 Torsion 11 6 7 13 -2.59163 -0.00000 - 87 Torsion 13 7 2 16 2.71452 0.00002 - 88 Torsion 13 12 5 19 61.58095 0.00002 - 89 Torsion 13 12 5 20 -177.63051 0.00000 - 90 Torsion 13 12 5 21 -56.51469 -0.00002 - 91 Torsion 15 1 3 17 -0.18353 -0.00003 - 92 Torsion 16 2 4 18 0.23220 -0.00000 - 93 Torsion 17 3 4 18 0.03228 -0.00002 + 22 Bend 1 3 4 119.52003 -0.00001 + 23 Bend 1 3 17 120.01622 0.00000 + 24 Bend 1 6 7 118.15179 0.00007 + 25 Bend 1 6 11 116.01073 0.00006 + 26 Bend 2 4 3 120.07915 -0.00002 + 27 Bend 2 4 18 119.63353 -0.00000 + 28 Bend 2 7 6 120.88149 0.00001 + 29 Bend 2 7 13 116.26726 0.00011 + 30 Bend 3 1 6 121.31843 -0.00002 + 31 Bend 3 1 15 120.68235 0.00002 + 32 Bend 3 4 18 120.28715 0.00002 + 33 Bend 4 2 7 120.04588 -0.00003 + 34 Bend 4 2 16 121.41874 0.00002 + 35 Bend 4 3 17 120.46368 0.00001 + 36 Bend 5 12 9 126.93938 -0.00009 + 37 Bend 5 12 13 110.68673 -0.00000 + 38 Bend 6 1 15 117.99831 -0.00000 + 39 Bend 6 7 13 122.76612 -0.00012 + 40 Bend 6 11 8 123.67098 0.00002 + 41 Bend 6 11 10 116.14916 -0.00004 + 42 Bend 7 2 16 118.53493 0.00001 + 43 Bend 7 6 11 125.83709 -0.00013 + 44 Bend 7 13 12 123.29333 -0.00001 + 45 Bend 8 11 10 120.17717 0.00003 + 46 Bend 9 12 13 122.35697 0.00009 + 47 Bend 11 10 14 112.26532 0.00007 + 48 Bend 12 5 19 109.09595 0.00001 + 49 Bend 12 5 20 109.71769 -0.00003 + 50 Bend 12 5 21 110.01770 -0.00000 + 51 Bend 19 5 20 110.17870 -0.00000 + 52 Bend 19 5 21 107.82807 0.00003 + 53 Bend 20 5 21 109.97451 0.00000 + 54 Torsion 1 3 4 2 0.28483 0.00000 + 55 Torsion 1 3 4 18 -179.86921 -0.00000 + 56 Torsion 1 6 7 2 0.64995 0.00002 + 57 Torsion 1 6 7 13 177.16839 -0.00000 + 58 Torsion 1 6 11 8 1.14426 0.00001 + 59 Torsion 1 6 11 10 -178.25788 -0.00000 + 60 Torsion 2 4 3 17 -179.81438 -0.00001 + 61 Torsion 2 7 6 11 -179.11094 0.00002 + 62 Torsion 2 7 13 12 -109.86885 -0.00003 + 63 Torsion 3 1 6 7 -0.53218 -0.00004 + 64 Torsion 3 1 6 11 179.25213 -0.00004 + 65 Torsion 3 4 2 7 -0.16759 -0.00002 + 66 Torsion 3 4 2 16 -179.92120 -0.00001 + 67 Torsion 4 2 7 6 -0.30981 0.00001 + 68 Torsion 4 2 7 13 -177.04533 0.00004 + 69 Torsion 4 3 1 6 0.07183 0.00003 + 70 Torsion 4 3 1 15 179.71735 -0.00005 + 71 Torsion 5 12 13 7 -172.41356 0.00002 + 72 Torsion 6 1 3 17 -179.82942 0.00004 + 73 Torsion 6 7 2 16 179.45086 -0.00000 + 74 Torsion 6 7 13 12 73.46303 -0.00001 + 75 Torsion 6 11 10 14 -179.03530 -0.00002 + 76 Torsion 7 2 4 18 179.98543 -0.00002 + 77 Torsion 7 6 1 15 179.81308 0.00004 + 78 Torsion 7 6 11 8 -179.09033 0.00000 + 79 Torsion 7 6 11 10 1.50754 -0.00001 + 80 Torsion 7 13 12 9 8.98683 0.00003 + 81 Torsion 8 11 10 14 1.54026 -0.00003 + 82 Torsion 9 12 5 19 -119.88494 0.00001 + 83 Torsion 9 12 5 20 0.90231 -0.00001 + 84 Torsion 9 12 5 21 122.01905 -0.00003 + 85 Torsion 11 6 1 15 -0.40261 0.00003 + 86 Torsion 11 6 7 13 -2.59250 -0.00000 + 87 Torsion 13 7 2 16 2.71533 0.00003 + 88 Torsion 13 12 5 19 61.59510 0.00002 + 89 Torsion 13 12 5 20 -177.61764 0.00000 + 90 Torsion 13 12 5 21 -56.50090 -0.00002 + 91 Torsion 15 1 3 17 -0.18389 -0.00003 + 92 Torsion 16 2 4 18 0.23182 -0.00000 + 93 Torsion 17 3 4 18 0.03159 -0.00002 NWChem SCF Module ----------------- @@ -24827,8 +24834,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -24843,7 +24850,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1616.3s + Forming initial guess at 730.2s Loading old vectors from job with title : @@ -24851,7 +24858,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1616.4s + Starting SCF solution at 730.3s @@ -24864,10 +24871,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% @@ -24875,20 +24882,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6756990668 6.84D-03 8.61D-04 696.1 - 2 -644.6757061002 3.66D-04 6.93D-05 698.7 - 3 -644.6757061063 5.61D-06 2.81D-06 700.4 + 1 -644.6756995994 6.52D-03 7.62D-04 631.2 + 2 -644.6757060983 3.66D-04 6.93D-05 633.7 + 3 -644.6757061043 5.55D-06 2.83D-06 635.4 Final RHF results ------------------ - Total SCF energy = -644.675706106338 - One-electron energy = -2442.258723873678 - Two-electron energy = 1010.846408846757 - Nuclear repulsion energy = 786.736608920583 + Total SCF energy = -644.675706104325 + One-electron energy = -2442.259907290979 + Two-electron energy = 1010.846999282365 + Nuclear repulsion energy = 786.737201904289 - Time for solution = 13.7s + Time for solution = 13.1s Final eigenvalues @@ -24957,62 +24964,62 @@ aspirin ------------------------------------- Vector 14 Occ=2.000000D+00 E=-1.498306D+00 - MO Center= -1.4D+00, 5.1D-01, -9.0D-04, r^2= 3.0D+00 + MO Center= -1.4D+00, 5.1D-01, -8.9D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.325167 10 O s 83 0.287697 10 O s - 114 0.227591 13 O s 92 0.207248 11 C s - 65 0.201885 8 O s 69 0.196747 8 O s - 110 0.177185 13 O s + 87 0.325158 10 O s 83 0.287689 10 O s + 114 0.227609 13 O s 92 0.207241 11 C s + 65 0.201877 8 O s 69 0.196740 8 O s + 110 0.177200 13 O s Vector 15 Occ=2.000000D+00 E=-1.487594D+00 MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.337942 13 O s 110 0.280803 13 O s - 78 0.213944 9 O s 74 0.207418 9 O s - 101 0.200095 12 C s 87 -0.196927 10 O s - 83 -0.172706 10 O s + 114 0.337933 13 O s 110 0.280796 13 O s + 78 0.213935 9 O s 74 0.207410 9 O s + 101 0.200089 12 C s 87 -0.196944 10 O s + 83 -0.172721 10 O s Vector 16 Occ=2.000000D+00 E=-1.391631D+00 MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371805 9 O s 114 0.372530 13 O s - 74 -0.353129 9 O s 110 0.272077 13 O s - 104 -0.212231 12 C pz 73 0.161663 9 O s + 78 0.371807 9 O s 114 -0.372529 13 O s + 74 0.353130 9 O s 110 -0.272075 13 O s + 104 0.212231 12 C pz 73 -0.161663 9 O s Vector 17 Occ=2.000000D+00 E=-1.382685D+00 MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395559 8 O s 87 -0.380878 10 O s - 65 0.344538 8 O s 83 -0.301010 10 O s - 94 -0.179656 11 C py 64 -0.159912 8 O s + 69 0.395560 8 O s 87 -0.380878 10 O s + 65 0.344539 8 O s 83 -0.301010 10 O s + 94 -0.179655 11 C py 64 -0.159913 8 O s Vector 18 Occ=2.000000D+00 E=-1.191602D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.202132 6 C s 2 0.183019 1 C s - 56 0.176288 7 C s 11 0.170775 2 C s - 29 0.170429 4 C s 20 0.169224 3 C s + 56 0.176289 7 C s 11 0.170774 2 C s + 29 0.170428 4 C s 20 0.169224 3 C s Vector 19 Occ=2.000000D+00 E=-1.073273D+00 MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236715 4 C s 47 0.237080 6 C s - 33 -0.159374 4 C s 20 -0.157249 3 C s - 51 0.155400 6 C s + 29 0.236715 4 C s 47 -0.237078 6 C s + 33 0.159374 4 C s 20 0.157251 3 C s + 51 -0.155399 6 C s Vector 20 Occ=2.000000D+00 E=-1.064641D+00 MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200485 1 C s 11 -0.187792 2 C s - 38 0.181607 5 C s 42 0.174588 5 C s - 56 -0.162751 7 C s + 2 0.200485 1 C s 11 -0.187793 2 C s + 38 0.181607 5 C s 42 0.174587 5 C s + 56 -0.162749 7 C s Vector 21 Occ=2.000000D+00 E=-1.022206D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 @@ -25036,142 +25043,142 @@ aspirin 112 0.243934 13 O py 20 -0.171327 3 C s 116 0.153525 13 O py - Vector 24 Occ=2.000000D+00 E=-8.373503D-01 + Vector 24 Occ=2.000000D+00 E=-8.373504D-01 MO Center= -4.9D-02, -5.7D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215832 7 C px 85 -0.204231 10 O py - 48 -0.161875 6 C px 92 0.155858 11 C s + 57 0.215833 7 C px 85 -0.204230 10 O py + 48 -0.161877 6 C px 92 0.155858 11 C s Vector 25 Occ=2.000000D+00 E=-8.044959D-01 MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187218 13 O py 58 -0.180760 7 C py - 85 -0.181640 10 O py 94 0.165552 11 C py - 101 0.153231 12 C s + 112 -0.187218 13 O py 58 0.180759 7 C py + 85 0.181640 10 O py 94 -0.165552 11 C py + 101 -0.153230 12 C s - Vector 26 Occ=2.000000D+00 E=-7.343377D-01 + Vector 26 Occ=2.000000D+00 E=-7.343376D-01 MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.205107 11 C py 85 -0.197069 10 O py - 13 -0.170225 2 C py 22 0.167377 3 C py + 94 -0.205106 11 C py 85 0.197069 10 O py + 13 0.170224 2 C py 22 -0.167379 3 C py - Vector 27 Occ=2.000000D+00 E=-7.187300D-01 + Vector 27 Occ=2.000000D+00 E=-7.187305D-01 MO Center= -7.8D-01, -3.2D-01, 3.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.270019 8 O s 84 0.238522 10 O px - 111 -0.185798 13 O px 66 -0.166801 8 O px - 67 -0.155409 8 O py 88 0.152950 10 O px + 69 0.270018 8 O s 84 0.238524 10 O px + 111 -0.185799 13 O px 66 -0.166799 8 O px + 67 -0.155406 8 O py 88 0.152952 10 O px - Vector 28 Occ=2.000000D+00 E=-6.994924D-01 + Vector 28 Occ=2.000000D+00 E=-6.994925D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.243747 9 O py 103 0.226298 12 C py - 78 -0.210232 9 O s 77 -0.203800 9 O pz - 41 0.183045 5 C pz 101 0.177654 12 C s - 105 0.173619 12 C s 42 -0.166365 5 C s + 76 0.243750 9 O py 103 0.226302 12 C py + 78 -0.210228 9 O s 77 -0.203796 9 O pz + 41 0.183047 5 C pz 101 0.177653 12 C s + 105 0.173621 12 C s 42 -0.166369 5 C s - Vector 29 Occ=2.000000D+00 E=-6.938129D-01 + Vector 29 Occ=2.000000D+00 E=-6.938131D-01 MO Center= 2.4D-01, 7.6D-01, 3.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.287512 13 O pz 103 -0.185543 12 C py - 117 0.186128 13 O pz 78 -0.181287 9 O s - 77 -0.179256 9 O pz + 113 0.287509 13 O pz 103 -0.185535 12 C py + 117 0.186127 13 O pz 78 -0.181292 9 O s + 77 -0.179259 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.749471D-01 + Vector 30 Occ=2.000000D+00 E=-6.749470D-01 MO Center= -1.9D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.200843 10 O px 57 0.178698 7 C px - 111 0.157093 13 O px 67 -0.153284 8 O py - 69 0.153041 8 O s 22 0.150847 3 C py + 84 0.200841 10 O px 57 0.178698 7 C px + 111 0.157093 13 O px 67 -0.153282 8 O py + 69 0.153040 8 O s 22 0.150845 3 C py - Vector 31 Occ=2.000000D+00 E=-6.682681D-01 + Vector 31 Occ=2.000000D+00 E=-6.682683D-01 MO Center= 2.8D-01, -5.4D-01, 8.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209271 8 O px 111 -0.171703 13 O px - 31 0.170823 4 C py 30 -0.162911 4 C px - 22 0.158714 3 C py 51 -0.155647 6 C s + 66 0.209272 8 O px 111 -0.171702 13 O px + 31 0.170821 4 C py 30 -0.162911 4 C px + 22 0.158716 3 C py 51 -0.155647 6 C s - Vector 32 Occ=2.000000D+00 E=-6.479217D-01 + Vector 32 Occ=2.000000D+00 E=-6.479215D-01 MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.397169 10 O pz 90 0.277145 10 O pz - 95 0.269964 11 C pz 68 0.226186 8 O pz + 86 0.397167 10 O pz 90 0.277143 10 O pz + 95 0.269959 11 C pz 68 0.226183 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360857D-01 + Vector 33 Occ=2.000000D+00 E=-6.360856D-01 MO Center= 2.5D-01, 6.6D-02, -3.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207856 1 C px 12 0.206865 2 C px - 39 0.169163 5 C px 57 -0.151429 7 C px + 3 0.207854 1 C px 12 0.206863 2 C px + 39 0.169163 5 C px 57 -0.151428 7 C px - Vector 34 Occ=2.000000D+00 E=-6.258439D-01 + Vector 34 Occ=2.000000D+00 E=-6.258438D-01 MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244627 1 C py 13 0.200004 2 C py - 12 0.190085 2 C px 49 -0.186677 6 C py - 122 0.181026 16 H s 120 -0.156234 15 H s + 4 0.244627 1 C py 13 0.200003 2 C py + 12 0.190088 2 C px 49 -0.186676 6 C py + 122 0.181027 16 H s 120 -0.156235 15 H s Vector 35 Occ=2.000000D+00 E=-5.913616D-01 MO Center= -9.0D-01, -6.1D-02, -6.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287520 10 O px 66 0.263504 8 O px + 84 0.287519 10 O px 66 0.263503 8 O px 88 0.185262 10 O px 93 -0.184337 11 C px - 70 0.169012 8 O px 85 0.166480 10 O py + 70 0.169011 8 O px 85 0.166477 10 O py - Vector 36 Occ=2.000000D+00 E=-5.854350D-01 + Vector 36 Occ=2.000000D+00 E=-5.854351D-01 MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.297127 9 O pz 41 0.269039 5 C pz - 113 0.254647 13 O pz 104 -0.216427 12 C pz + 77 0.297127 9 O pz 41 0.269033 5 C pz + 113 0.254647 13 O pz 104 -0.216428 12 C pz 117 0.190980 13 O pz 81 0.179679 9 O pz Vector 37 Occ=2.000000D+00 E=-5.767342D-01 MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266581 5 C py 41 0.236878 5 C pz - 130 0.235882 20 H s 22 -0.174185 3 C py - 131 0.171268 20 H s + 40 0.266581 5 C py 41 0.236882 5 C pz + 130 0.235885 20 H s 22 -0.174185 3 C py + 131 0.171270 20 H s - Vector 38 Occ=2.000000D+00 E=-5.619864D-01 + Vector 38 Occ=2.000000D+00 E=-5.619867D-01 MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301877 13 O px 39 -0.281403 5 C px - 115 0.217062 13 O px 21 -0.197319 3 C px - 30 0.183905 4 C px 43 -0.172220 5 C px - 3 0.163497 1 C px 128 0.164284 19 H s + 111 -0.301879 13 O px 39 0.281402 5 C px + 115 -0.217064 13 O px 21 0.197317 3 C px + 30 -0.183905 4 C px 43 0.172220 5 C px + 3 -0.163495 1 C px 128 -0.164288 19 H s - Vector 39 Occ=2.000000D+00 E=-5.386643D-01 + Vector 39 Occ=2.000000D+00 E=-5.386640D-01 MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221414 4 C py 22 -0.205633 3 C py - 4 0.189532 1 C py 13 -0.187111 2 C py - 124 0.163484 17 H s + 31 0.221414 4 C py 22 -0.205636 3 C py + 4 0.189533 1 C py 13 -0.187113 2 C py + 124 0.163485 17 H s - Vector 40 Occ=2.000000D+00 E=-5.224035D-01 + Vector 40 Occ=2.000000D+00 E=-5.224033D-01 MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.226597 9 O px 30 -0.205749 4 C px - 57 -0.203230 7 C px 3 -0.190211 1 C px - 21 0.188964 3 C px 12 0.162710 2 C px + 57 -0.203230 7 C px 3 -0.190212 1 C px + 21 0.188963 3 C px 12 0.162709 2 C px 79 0.160199 9 O px - Vector 41 Occ=2.000000D+00 E=-5.195555D-01 + Vector 41 Occ=2.000000D+00 E=-5.195558D-01 MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -25179,286 +25186,286 @@ aspirin 5 -0.180201 1 C pz 117 0.173767 13 O pz 32 -0.169348 4 C pz 90 0.161198 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.873220D-01 + Vector 42 Occ=2.000000D+00 E=-4.873224D-01 MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.391750 8 O pz 86 -0.314083 10 O pz - 72 0.300150 8 O pz 90 -0.275137 10 O pz - 111 -0.174385 13 O px 95 0.154525 11 C pz - 75 0.150223 9 O px + 68 0.391747 8 O pz 86 -0.314074 10 O pz + 72 0.300148 8 O pz 90 -0.275130 10 O pz + 111 -0.174392 13 O px 95 0.154523 11 C pz + 75 0.150227 9 O px - Vector 43 Occ=2.000000D+00 E=-4.716351D-01 + Vector 43 Occ=2.000000D+00 E=-4.716353D-01 MO Center= -5.9D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.312289 9 O px 111 -0.309646 13 O px - 67 -0.297001 8 O py 115 -0.263833 13 O px - 79 0.240984 9 O px 71 -0.213949 8 O py - 86 0.194508 10 O pz 51 -0.173070 6 C s - 90 0.165473 10 O pz + 75 -0.312287 9 O px 111 0.309639 13 O px + 67 0.297005 8 O py 115 0.263827 13 O px + 79 -0.240982 9 O px 71 0.213952 8 O py + 86 -0.194517 10 O pz 51 0.173071 6 C s + 90 -0.165481 10 O pz - Vector 44 Occ=2.000000D+00 E=-4.640515D-01 + Vector 44 Occ=2.000000D+00 E=-4.640516D-01 MO Center= -1.3D+00, -3.3D-02, 3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.355998 8 O py 66 -0.271509 8 O px - 71 0.256802 8 O py 52 -0.243236 6 C px - 75 0.219818 9 O px 85 0.187072 10 O py - 89 0.187748 10 O py 70 -0.184905 8 O px - 48 -0.174222 6 C px 76 -0.171473 9 O py + 67 0.355995 8 O py 66 -0.271510 8 O px + 71 0.256800 8 O py 52 -0.243235 6 C px + 75 0.219821 9 O px 85 0.187071 10 O py + 89 0.187748 10 O py 70 -0.184906 8 O px + 48 -0.174221 6 C px 76 -0.171473 9 O py - Vector 45 Occ=2.000000D+00 E=-4.544123D-01 + Vector 45 Occ=2.000000D+00 E=-4.544122D-01 MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 0.525045 9 O py 80 0.379318 9 O py - 114 0.186236 13 O s 117 0.180954 13 O pz - 113 0.175404 13 O pz 40 0.157765 5 C py + 114 0.186236 13 O s 117 0.180951 13 O pz + 113 0.175401 13 O pz 40 0.157765 5 C py 42 -0.152350 5 C s - Vector 46 Occ=2.000000D+00 E=-3.656960D-01 + Vector 46 Occ=2.000000D+00 E=-3.656959D-01 MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321835 6 C pz 54 0.289231 6 C pz - 32 -0.283376 4 C pz 36 -0.234323 4 C pz - 14 -0.214381 2 C pz 5 0.184512 1 C pz - 18 -0.176518 2 C pz 68 -0.170623 8 O pz + 50 0.321835 6 C pz 54 0.289230 6 C pz + 32 -0.283377 4 C pz 36 -0.234323 4 C pz + 14 -0.214380 2 C pz 5 0.184512 1 C pz + 18 -0.176517 2 C pz 68 -0.170622 8 O pz - Vector 47 Occ=2.000000D+00 E=-3.536156D-01 + Vector 47 Occ=2.000000D+00 E=-3.536154D-01 MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.295819 3 C pz 59 -0.294457 7 C pz - 27 0.252625 3 C pz 14 -0.240928 2 C pz - 5 0.228005 1 C pz 63 -0.216644 7 C pz - 18 -0.207632 2 C pz 9 0.192443 1 C pz + 27 0.252625 3 C pz 14 -0.240929 2 C pz + 5 0.228006 1 C pz 63 -0.216644 7 C pz + 18 -0.207633 2 C pz 9 0.192443 1 C pz 113 0.152592 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.434778D-02 + Vector 48 Occ=0.000000D+00 E= 7.434781D-02 MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.426153 4 C pz 54 0.377562 6 C pz - 9 -0.311708 1 C pz 63 -0.279658 7 C pz - 99 0.266579 11 C pz 32 0.263955 4 C pz - 72 -0.264709 8 O pz 95 0.264310 11 C pz - 50 0.217295 6 C pz 68 -0.213510 8 O pz + 36 0.426154 4 C pz 54 0.377558 6 C pz + 9 -0.311710 1 C pz 63 -0.279659 7 C pz + 99 0.266580 11 C pz 32 0.263955 4 C pz + 72 -0.264707 8 O pz 95 0.264309 11 C pz + 50 0.217295 6 C pz 68 -0.213509 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.277664D-01 + Vector 49 Occ=0.000000D+00 E= 1.277663D-01 MO Center= 8.0D-01, -1.4D+00, -5.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501211 1 C pz 18 0.488149 2 C pz - 27 -0.476204 3 C pz 63 -0.456275 7 C pz - 59 -0.302761 7 C pz 5 0.271364 1 C pz + 9 0.501211 1 C pz 18 0.488150 2 C pz + 27 -0.476203 3 C pz 63 -0.456274 7 C pz + 59 -0.302760 7 C pz 5 0.271364 1 C pz 14 0.263618 2 C pz 23 -0.253276 3 C pz - 105 0.150964 12 C s + 105 0.150963 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698615D-01 + Vector 50 Occ=0.000000D+00 E= 1.698617D-01 MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.575325 12 C px 129 0.551867 19 H s - 102 0.482913 12 C px 133 -0.475305 21 H s - 79 -0.449068 9 O px 75 -0.335250 9 O px - 43 0.311721 5 C px 61 -0.283373 7 C px - 15 0.266896 2 C s 51 -0.249491 6 C s + 106 0.575322 12 C px 129 0.551883 19 H s + 102 0.482910 12 C px 133 -0.475288 21 H s + 79 -0.449065 9 O px 75 -0.335248 9 O px + 43 0.311719 5 C px 61 -0.283371 7 C px + 15 0.266896 2 C s 51 -0.249494 6 C s - Vector 51 Occ=0.000000D+00 E= 2.116861D-01 + Vector 51 Occ=0.000000D+00 E= 2.116858D-01 MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.380229 14 H s 87 -0.852536 10 O s - 42 -0.665361 5 C s 129 0.543059 19 H s - 96 0.494896 11 C s 52 0.473555 6 C px - 88 0.449668 10 O px 60 -0.438208 7 C s - 133 0.370600 21 H s 33 -0.333294 4 C s + 119 1.380226 14 H s 87 -0.852534 10 O s + 42 -0.665367 5 C s 129 0.543062 19 H s + 96 0.494897 11 C s 52 0.473559 6 C px + 88 0.449664 10 O px 60 -0.438210 7 C s + 133 0.370605 21 H s 33 -0.333287 4 C s - Vector 52 Occ=0.000000D+00 E= 2.201025D-01 + Vector 52 Occ=0.000000D+00 E= 2.201022D-01 MO Center= -4.8D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.594672 11 C pz 36 -0.527833 4 C pz - 95 0.428052 11 C pz 27 0.394863 3 C pz - 18 0.368450 2 C pz 72 -0.364811 8 O pz - 54 -0.332668 6 C pz 68 -0.249080 8 O pz - 32 -0.224462 4 C pz 90 -0.214233 10 O pz + 99 0.594665 11 C pz 36 -0.527832 4 C pz + 95 0.428049 11 C pz 27 0.394864 3 C pz + 18 0.368446 2 C pz 72 -0.364808 8 O pz + 54 -0.332669 6 C pz 68 -0.249078 8 O pz + 32 -0.224462 4 C pz 90 -0.214228 10 O pz - Vector 53 Occ=0.000000D+00 E= 2.333271D-01 + Vector 53 Occ=0.000000D+00 E= 2.333272D-01 MO Center= 1.6D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.198903 18 H s 33 -1.003926 4 C s - 125 0.964726 17 H s 123 0.911779 16 H s - 24 -0.833510 3 C s 15 -0.603683 2 C s - 42 0.600513 5 C s 121 0.548186 15 H s - 34 -0.497394 4 C px 6 -0.464623 1 C s + 127 1.198905 18 H s 33 -1.003929 4 C s + 125 0.964730 17 H s 123 0.911781 16 H s + 24 -0.833512 3 C s 15 -0.603682 2 C s + 42 0.600513 5 C s 121 0.548187 15 H s + 34 -0.497394 4 C px 6 -0.464625 1 C s - Vector 54 Occ=0.000000D+00 E= 2.568782D-01 + Vector 54 Occ=0.000000D+00 E= 2.568788D-01 MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360953 5 C s 133 -1.361280 21 H s - 131 -0.993782 20 H s 129 -0.915808 19 H s - 119 0.584108 14 H s 105 -0.511478 12 C s - 123 -0.463617 16 H s 44 0.366906 5 C py - 16 0.336968 2 C px 114 0.325485 13 O s + 42 2.360955 5 C s 133 -1.361268 21 H s + 131 -0.993795 20 H s 129 -0.915811 19 H s + 119 0.584114 14 H s 105 -0.511469 12 C s + 123 -0.463613 16 H s 44 0.366909 5 C py + 16 0.336962 2 C px 114 0.325486 13 O s - Vector 55 Occ=0.000000D+00 E= 2.852979D-01 + Vector 55 Occ=0.000000D+00 E= 2.852980D-01 MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.388865 17 H s 123 -1.364037 16 H s - 24 -1.300061 3 C s 15 0.875085 2 C s - 131 0.870732 20 H s 121 0.855955 15 H s - 26 0.659007 3 C py 16 0.620325 2 C px - 17 0.547828 2 C py 7 0.526029 1 C px + 125 -1.388861 17 H s 123 1.364033 16 H s + 24 1.300057 3 C s 15 -0.875082 2 C s + 131 -0.870736 20 H s 121 -0.855953 15 H s + 26 -0.659005 3 C py 16 -0.620323 2 C px + 17 -0.547825 2 C py 7 -0.526029 1 C px - Vector 56 Occ=0.000000D+00 E= 2.954879D-01 + Vector 56 Occ=0.000000D+00 E= 2.954881D-01 MO Center= 5.8D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.413204 20 H s 45 -1.023096 5 C pz - 127 0.860093 18 H s 33 -0.807480 4 C s - 121 -0.793776 15 H s 129 -0.795735 19 H s - 133 -0.720284 21 H s 6 0.714229 1 C s - 123 0.592846 16 H s 24 0.542971 3 C s + 131 1.413210 20 H s 45 -1.023095 5 C pz + 127 0.860097 18 H s 33 -0.807478 4 C s + 121 -0.793771 15 H s 129 -0.795681 19 H s + 133 -0.720343 21 H s 6 0.714228 1 C s + 123 0.592849 16 H s 24 0.542979 3 C s - Vector 57 Occ=0.000000D+00 E= 3.139888D-01 + Vector 57 Occ=0.000000D+00 E= 3.139887D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.914148 18 H s 123 -1.615706 16 H s - 6 1.434513 1 C s 34 -1.346608 4 C px - 16 1.217315 2 C px 33 -0.869493 4 C s - 60 0.715154 7 C s 131 -0.598940 20 H s - 35 0.591757 4 C py 121 -0.587807 15 H s + 127 1.914130 18 H s 123 -1.615704 16 H s + 6 1.434512 1 C s 34 -1.346588 4 C px + 16 1.217297 2 C px 33 -0.869496 4 C s + 60 0.715141 7 C s 131 -0.598948 20 H s + 35 0.591750 4 C py 121 -0.587825 15 H s - Vector 58 Occ=0.000000D+00 E= 3.202091D-01 + Vector 58 Occ=0.000000D+00 E= 3.202092D-01 MO Center= 3.6D-01, 1.2D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.371035 17 H s 26 1.194592 3 C py - 121 -1.133025 15 H s 43 -0.997530 5 C px - 129 -1.000274 19 H s 133 0.955179 21 H s - 7 -0.871411 1 C px 16 -0.838964 2 C px - 62 0.843060 7 C py 15 0.786061 2 C s + 125 1.371085 17 H s 26 1.194649 3 C py + 121 -1.133059 15 H s 43 -0.997504 5 C px + 129 -1.000284 19 H s 133 0.955140 21 H s + 7 -0.871451 1 C px 16 -0.839033 2 C px + 62 0.843117 7 C py 15 0.786058 2 C s - Vector 59 Occ=0.000000D+00 E= 3.308359D-01 + Vector 59 Occ=0.000000D+00 E= 3.308362D-01 MO Center= 4.0D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.395803 15 H s 129 -1.329292 19 H s - 43 -1.124847 5 C px 125 -1.121193 17 H s - 133 1.077220 21 H s 26 -1.048223 3 C py - 7 1.017285 1 C px 60 0.744823 7 C s - 51 -0.695810 6 C s 52 -0.695508 6 C px + 121 1.395774 15 H s 129 -1.329335 19 H s + 43 -1.124872 5 C px 125 -1.121147 17 H s + 133 1.077226 21 H s 26 -1.048178 3 C py + 7 1.017258 1 C px 60 0.744807 7 C s + 51 -0.695784 6 C s 52 -0.695487 6 C px - Vector 60 Occ=0.000000D+00 E= 3.512167D-01 + Vector 60 Occ=0.000000D+00 E= 3.512172D-01 MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.715532 12 C s 44 1.073405 5 C py - 15 -0.902267 2 C s 114 -0.870991 13 O s - 121 0.800257 15 H s 131 -0.601093 20 H s - 8 0.523972 1 C py 35 0.521351 4 C py - 9 -0.504055 1 C pz 60 0.499345 7 C s + 105 1.715572 12 C s 44 1.073431 5 C py + 15 -0.902247 2 C s 114 -0.871006 13 O s + 121 0.800216 15 H s 131 -0.601101 20 H s + 8 0.523957 1 C py 35 0.521348 4 C py + 9 -0.504045 1 C pz 60 0.499353 7 C s - Vector 61 Occ=0.000000D+00 E= 3.718270D-01 + Vector 61 Occ=0.000000D+00 E= 3.718257D-01 MO Center= 3.8D-01, -9.6D-01, -2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.663792 7 C py 121 0.663000 15 H s - 8 0.654328 1 C py 54 -0.636607 6 C pz - 114 -0.604795 13 O s 24 0.597605 3 C s - 15 -0.571069 2 C s 35 0.530286 4 C py - 96 -0.497577 11 C s 18 -0.458711 2 C pz + 62 0.663797 7 C py 121 0.663037 15 H s + 8 0.654335 1 C py 54 -0.636603 6 C pz + 114 -0.604785 13 O s 24 0.597614 3 C s + 15 -0.571082 2 C s 35 0.530294 4 C py + 96 -0.497566 11 C s 18 -0.458705 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.061756D-01 + Vector 62 Occ=0.000000D+00 E= 4.061760D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.215347 12 C s 42 -1.994630 5 C s - 44 1.629960 5 C py 107 1.486501 12 C py - 45 -1.016458 5 C pz 33 -0.693462 4 C s - 108 -0.686611 12 C pz 96 0.674927 11 C s - 17 -0.528551 2 C py 16 0.427018 2 C px + 105 2.215352 12 C s 42 -1.994612 5 C s + 44 1.629945 5 C py 107 1.486494 12 C py + 45 -1.016471 5 C pz 33 -0.693468 4 C s + 108 -0.686582 12 C pz 96 0.674955 11 C s + 17 -0.528554 2 C py 16 0.426989 2 C px - Vector 63 Occ=0.000000D+00 E= 4.211779D-01 + Vector 63 Occ=0.000000D+00 E= 4.211780D-01 MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.867619 7 C s 33 -1.772311 4 C s - 24 1.662717 3 C s 26 1.270400 3 C py - 34 1.141541 4 C px 96 1.091921 11 C s - 51 -1.026026 6 C s 69 -1.006627 8 O s - 15 -0.992063 2 C s 17 -0.950791 2 C py + 60 1.867580 7 C s 33 -1.772345 4 C s + 24 1.662718 3 C s 26 1.270390 3 C py + 34 1.141554 4 C px 96 1.092007 11 C s + 51 -1.026039 6 C s 69 -1.006637 8 O s + 15 -0.992048 2 C s 17 -0.950808 2 C py - Vector 64 Occ=0.000000D+00 E= 4.292588D-01 + Vector 64 Occ=0.000000D+00 E= 4.292583D-01 MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.130123 11 C s 6 1.576977 1 C s - 60 -1.352088 7 C s 52 1.100171 6 C px - 25 0.881625 3 C px 33 -0.847762 4 C s - 87 -0.762298 10 O s 89 0.757427 10 O py - 62 0.732778 7 C py 15 0.699253 2 C s + 96 2.130076 11 C s 6 1.576940 1 C s + 60 -1.352182 7 C s 52 1.100182 6 C px + 25 0.881580 3 C px 33 -0.847645 4 C s + 87 -0.762297 10 O s 89 0.757422 10 O py + 62 0.732801 7 C py 15 0.699280 2 C s - Vector 65 Occ=0.000000D+00 E= 4.576187D-01 + Vector 65 Occ=0.000000D+00 E= 4.576184D-01 MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.850040 11 C s 33 1.704936 4 C s - 6 -1.498051 1 C s 69 -1.323572 8 O s - 25 -1.299491 3 C px 97 -1.035728 11 C px - 34 -1.028259 4 C px 17 0.897703 2 C py - 53 -0.866421 6 C py 78 -0.833102 9 O s + 96 1.850017 11 C s 33 1.704954 4 C s + 6 -1.498071 1 C s 69 -1.323564 8 O s + 25 -1.299510 3 C px 97 -1.035722 11 C px + 34 -1.028263 4 C px 17 0.897707 2 C py + 53 -0.866419 6 C py 78 -0.833103 9 O s - Vector 66 Occ=0.000000D+00 E= 4.849931D-01 + Vector 66 Occ=0.000000D+00 E= 4.849936D-01 MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.701722 7 C s 78 -1.677865 9 O s - 108 1.643629 12 C pz 96 -1.204847 11 C s - 33 -1.104137 4 C s 105 1.070350 12 C s - 42 1.042066 5 C s 107 -1.038921 12 C py - 8 -0.962317 1 C py 53 -0.869878 6 C py + 60 1.701732 7 C s 78 -1.677835 9 O s + 108 1.643588 12 C pz 96 -1.204800 11 C s + 33 -1.104117 4 C s 105 1.070335 12 C s + 42 1.042069 5 C s 107 -1.038941 12 C py + 8 -0.962378 1 C py 53 -0.869930 6 C py Vector 67 Occ=0.000000D+00 E= 4.986048D-01 MO Center= 8.8D-01, -1.7D+00, -6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.700797 2 C s 35 -2.030372 4 C py - 24 -1.838141 3 C s 6 1.558887 1 C s - 97 -1.477170 11 C px 52 -1.352696 6 C px - 17 -1.278852 2 C py 7 1.261593 1 C px - 33 -1.075034 4 C s 69 -1.005857 8 O s + 15 2.700871 2 C s 35 -2.030120 4 C py + 24 -1.837091 3 C s 6 1.559215 1 C s + 97 -1.477507 11 C px 52 -1.352763 6 C px + 17 -1.278448 2 C py 7 1.261067 1 C px + 33 -1.074916 4 C s 69 -1.006030 8 O s - Vector 68 Occ=0.000000D+00 E= 4.988476D-01 + Vector 68 Occ=0.000000D+00 E= 4.988480D-01 MO Center= 2.9D-01, -1.6D-02, 2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.947441 3 C s 53 1.790442 6 C py - 8 1.756396 1 C py 60 -1.619428 7 C s - 108 1.603422 12 C pz 78 -1.250196 9 O s - 114 1.202455 13 O s 51 -1.039715 6 C s - 7 -0.989687 1 C px 34 0.842019 4 C px + 24 1.948425 3 C s 53 1.789916 6 C py + 8 1.755987 1 C py 60 -1.619379 7 C s + 108 1.603439 12 C pz 78 -1.250190 9 O s + 114 1.202570 13 O s 51 -1.039454 6 C s + 7 -0.990341 1 C px 34 0.842151 4 C px - Vector 69 Occ=0.000000D+00 E= 5.388649D-01 + Vector 69 Occ=0.000000D+00 E= 5.388648D-01 MO Center= 2.9D-01, 2.3D-01, -3.2D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.596184 7 C s 51 2.257312 6 C s - 17 -1.560346 2 C py 108 1.427640 12 C pz - 98 1.383299 11 C py 6 -1.327398 1 C s - 8 -1.136376 1 C py 116 1.141323 13 O py - 53 -1.077967 6 C py 107 1.053880 12 C py + 60 2.596183 7 C s 51 2.257324 6 C s + 17 -1.560344 2 C py 108 1.427621 12 C pz + 98 1.383306 11 C py 6 -1.327401 1 C s + 8 -1.136384 1 C py 116 1.141318 13 O py + 53 -1.077960 6 C py 107 1.053880 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=269484032 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -25471,13 +25478,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.01984565 y = -0.01447306 z = 0.09047722 + x = -0.01984467 y = -0.01447088 z = 0.09048225 moments of inertia (a.u.) ------------------ - 2437.666908657915 72.123335064721 53.423865852956 - 72.123335064721 1555.701016988250 -51.634953671621 - 53.423865852956 -51.634953671621 3616.364177983390 + 2437.665006117239 72.136129962490 53.433070454736 + 72.136129962490 1555.693539530304 -51.631452950969 + 53.433070454736 -51.631452950969 3616.354308675995 Mulliken analysis of the total density -------------------------------------- @@ -25511,25 +25518,25 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 94.000000 + 0 0 0 0 0.000000 0.000000 94.000000 - 1 1 0 0 0.778372 0.000000 1.932175 - 1 0 1 0 0.243357 0.000000 1.265241 - 1 0 0 1 -0.908912 0.000000 6.661579 + 1 1 0 0 0.778376 0.000000 1.932253 + 1 0 1 0 0.243353 0.000000 1.265425 + 1 0 0 1 -0.908938 0.000000 6.661999 - 2 2 0 0 -53.233774 0.000000 735.522781 - 2 1 1 0 -7.292752 0.000000 -50.354010 - 2 1 0 1 0.054942 0.000000 -31.093631 - 2 0 2 0 -44.773894 0.000000 1259.629403 - 2 0 1 1 -3.506729 0.000000 13.917620 - 2 0 0 2 -62.368909 0.000000 99.529624 + 2 2 0 0 -53.233731 0.000000 735.518849 + 2 1 1 0 -7.292658 0.000000 -50.360666 + 2 1 0 1 0.055274 0.000000 -31.098113 + 2 0 2 0 -44.773805 0.000000 1259.628374 + 2 0 1 1 -3.506582 0.000000 13.916016 + 2 0 0 2 -62.368987 0.000000 99.529784 Parallel integral file used 514 records with 0 large values Line search: - step= 1.00 grad=-2.5D-06 hess= 7.7D-07 energy= -644.675706 mode=downhill - new step= 1.59 predicted energy= -644.675706 + step= 1.00 grad=-2.5D-06 hess= 7.9D-07 energy= -644.675706 mode=downhill + new step= 1.57 predicted energy= -644.675706 -------- Step 17 @@ -25543,27 +25550,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32795445 -2.30193255 0.18440164 - 2 C 6.0000 1.97007242 -0.86403042 -0.34483661 - 3 C 6.0000 0.88994778 -2.95227857 0.14390469 - 4 C 6.0000 2.04307474 -2.22850698 -0.12504981 - 5 C 6.0000 0.43414446 3.44798210 -0.29892291 - 6 C 6.0000 -0.42466216 -0.92757053 -0.04062013 - 7 C 6.0000 0.74769089 -0.21995450 -0.29941734 - 8 O 8.0000 -2.78025265 -1.00955642 0.26220807 - 9 O 8.0000 0.47060980 1.86750247 1.52365792 - 10 O 8.0000 -1.88598015 0.96467300 -0.23986545 - 11 C 6.0000 -1.78450514 -0.35682290 0.01535256 - 12 C 6.0000 0.53748802 2.11144812 0.34538019 - 13 O 8.0000 0.75802228 1.13811028 -0.59250718 - 14 H 1.0000 -2.78538483 1.27686588 -0.17462283 - 15 H 1.0000 -1.22935462 -2.84270500 0.38711801 - 16 H 1.0000 2.84558988 -0.28514918 -0.55556785 - 17 H 1.0000 0.93979851 -4.00837002 0.31832747 - 18 H 1.0000 2.99467980 -2.72146264 -0.16166870 - 19 H 1.0000 -0.40665398 3.44834917 -0.97895070 - 20 H 1.0000 0.30302416 4.20681775 0.45517144 - 21 H 1.0000 1.32621334 3.65081983 -0.87640826 + 1 C 6.0000 -0.32795853 -2.30192909 0.18440128 + 2 C 6.0000 1.97008947 -0.86404641 -0.34481802 + 3 C 6.0000 0.88993706 -2.95228968 0.14390641 + 4 C 6.0000 2.04307391 -2.22852758 -0.12503775 + 5 C 6.0000 0.43408218 3.44796468 -0.29894605 + 6 C 6.0000 -0.42464681 -0.92756833 -0.04062435 + 7 C 6.0000 0.74771233 -0.21996088 -0.29941133 + 8 O 8.0000 -2.78024045 -1.00954028 0.26209157 + 9 O 8.0000 0.47070483 1.86752304 1.52365288 + 10 O 8.0000 -1.88591612 0.96472534 -0.23976255 + 11 C 6.0000 -1.78447995 -0.35680087 0.01533390 + 12 C 6.0000 0.53749813 2.11144219 0.34536482 + 13 O 8.0000 0.75802909 1.13809966 -0.59252250 + 14 H 1.0000 -2.78532671 1.27694768 -0.17452153 + 15 H 1.0000 -1.22937155 -2.84269420 0.38708995 + 16 H 1.0000 2.84561418 -0.28517377 -0.55554101 + 17 H 1.0000 0.93977295 -4.00838391 0.31831622 + 18 H 1.0000 2.99467498 -2.72149136 -0.16165122 + 19 H 1.0000 -0.40669129 3.44828229 -0.97900198 + 20 H 1.0000 0.30288481 4.20678699 0.45515167 + 21 H 1.0000 1.32616556 3.65086337 -0.87638620 Atomic Mass ----------- @@ -25573,13 +25580,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.7104366458 + Effective nuclear repulsion energy (a.u.) 786.7118268922 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8876204709 1.2491146861 6.6565582267 + 1.8900823267 1.2496820111 6.6558883548 NWChem SCF Module ----------------- @@ -25596,8 +25603,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -25612,7 +25619,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1658.8s + Forming initial guess at 745.4s Loading old vectors from job with title : @@ -25620,7 +25627,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1658.8s + Starting SCF solution at 745.4s @@ -25633,10 +25640,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% @@ -25644,20 +25651,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6757026381 4.06D-03 5.07D-04 710.7 - 2 -644.6757060944 3.63D-04 6.89D-05 713.5 - 3 -644.6757061002 3.34D-06 1.27D-06 714.9 + 1 -644.6757029885 3.71D-03 4.28D-04 644.9 + 2 -644.6757061082 3.63D-04 6.89D-05 647.7 + 3 -644.6757061140 3.20D-06 1.18D-06 649.0 Final RHF results ------------------ - Total SCF energy = -644.675706100225 - One-electron energy = -2442.205847150934 - Two-electron energy = 1010.819704404887 - Nuclear repulsion energy = 786.710436645822 + Total SCF energy = -644.675706113971 + One-electron energy = -2442.208661100143 + Two-electron energy = 1010.821128094001 + Nuclear repulsion energy = 786.711826892171 - Time for solution = 13.9s + Time for solution = 13.3s Final eigenvalues @@ -25725,509 +25732,509 @@ aspirin ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 14 Occ=2.000000D+00 E=-1.498326D+00 + Vector 14 Occ=2.000000D+00 E=-1.498325D+00 MO Center= -1.4D+00, 5.1D-01, -1.1D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.325264 10 O s 83 0.287813 10 O s - 114 0.227782 13 O s 92 0.207073 11 C s - 65 0.201537 8 O s 69 0.196387 8 O s - 110 0.177356 13 O s + 87 0.325260 10 O s 83 0.287808 10 O s + 114 0.227775 13 O s 92 0.207080 11 C s + 65 0.201551 8 O s 69 0.196402 8 O s + 110 0.177350 13 O s - Vector 15 Occ=2.000000D+00 E=-1.487638D+00 + Vector 15 Occ=2.000000D+00 E=-1.487636D+00 MO Center= -1.6D-01, 1.1D+00, 1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.337788 13 O s 110 0.280691 13 O s - 78 0.213874 9 O s 74 0.207343 9 O s - 101 0.200024 12 C s 87 -0.197355 10 O s - 83 -0.173088 10 O s + 114 0.337795 13 O s 110 0.280695 13 O s + 78 0.213876 9 O s 74 0.207345 9 O s + 101 0.200026 12 C s 87 -0.197338 10 O s + 83 -0.173072 10 O s - Vector 16 Occ=2.000000D+00 E=-1.391634D+00 + Vector 16 Occ=2.000000D+00 E=-1.391633D+00 MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371829 9 O s 114 0.372619 13 O s - 74 -0.353158 9 O s 110 0.272133 13 O s - 104 -0.212252 12 C pz 73 0.161675 9 O s + 78 0.371828 9 O s 114 -0.372614 13 O s + 74 0.353157 9 O s 110 -0.272129 13 O s + 104 0.212251 12 C pz 73 -0.161675 9 O s - Vector 17 Occ=2.000000D+00 E=-1.382646D+00 + Vector 17 Occ=2.000000D+00 E=-1.382648D+00 MO Center= -2.3D+00, -1.6D-01, 4.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395896 8 O s 87 -0.380490 10 O s - 65 0.344831 8 O s 83 -0.300707 10 O s - 94 -0.179618 11 C py 64 -0.160047 8 O s + 69 0.395881 8 O s 87 -0.380507 10 O s + 65 0.344817 8 O s 83 -0.300720 10 O s + 94 -0.179622 11 C py 64 -0.160041 8 O s Vector 18 Occ=2.000000D+00 E=-1.191607D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.202107 6 C s 2 0.183003 1 C s - 56 0.176293 7 C s 11 0.170793 2 C s - 29 0.170446 4 C s 20 0.169230 3 C s + 47 0.202108 6 C s 2 0.183003 1 C s + 56 0.176293 7 C s 11 0.170792 2 C s + 29 0.170445 4 C s 20 0.169230 3 C s - Vector 19 Occ=2.000000D+00 E=-1.073281D+00 + Vector 19 Occ=2.000000D+00 E=-1.073280D+00 MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236681 4 C s 47 0.237017 6 C s - 33 -0.159318 4 C s 20 -0.157302 3 C s - 51 0.155325 6 C s + 29 0.236682 4 C s 47 -0.237020 6 C s + 33 0.159321 4 C s 20 0.157299 3 C s + 51 -0.155330 6 C s Vector 20 Occ=2.000000D+00 E=-1.064656D+00 MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200493 1 C s 11 -0.187825 2 C s - 38 0.181605 5 C s 42 0.174584 5 C s - 56 -0.162635 7 C s + 2 0.200492 1 C s 11 -0.187824 2 C s + 38 0.181606 5 C s 42 0.174585 5 C s + 56 -0.162641 7 C s - Vector 21 Occ=2.000000D+00 E=-1.022219D+00 + Vector 21 Occ=2.000000D+00 E=-1.022218D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.269200 5 C s 42 0.267796 5 C s - 20 -0.171993 3 C s + 38 0.269201 5 C s 42 0.267797 5 C s + 20 -0.171992 3 C s - Vector 22 Occ=2.000000D+00 E=-9.258932D-01 + Vector 22 Occ=2.000000D+00 E=-9.258915D-01 MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.218662 11 C s 29 0.188600 4 C s - 85 -0.161396 10 O py 33 0.159203 4 C s - 84 0.153951 10 O px + 92 0.218661 11 C s 29 0.188602 4 C s + 85 -0.161398 10 O py 33 0.159205 4 C s + 84 0.153942 10 O px - Vector 23 Occ=2.000000D+00 E=-8.774619D-01 + Vector 23 Occ=2.000000D+00 E=-8.774612D-01 MO Center= 5.6D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.243970 13 O py 20 -0.171335 3 C s - 116 0.153555 13 O py + 112 0.243969 13 O py 20 -0.171334 3 C s + 116 0.153554 13 O py - Vector 24 Occ=2.000000D+00 E=-8.373862D-01 + Vector 24 Occ=2.000000D+00 E=-8.373842D-01 MO Center= -4.8D-02, -5.8D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215878 7 C px 85 -0.204113 10 O py - 48 -0.161784 6 C px 92 0.155755 11 C s + 57 0.215876 7 C px 85 -0.204124 10 O py + 48 -0.161784 6 C px 92 0.155760 11 C s - Vector 25 Occ=2.000000D+00 E=-8.045072D-01 + Vector 25 Occ=2.000000D+00 E=-8.045065D-01 MO Center= 1.3D-01, -1.4D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187178 13 O py 58 -0.180778 7 C py - 85 -0.181508 10 O py 94 0.165511 11 C py - 101 0.153225 12 C s + 112 -0.187182 13 O py 58 0.180778 7 C py + 85 0.181512 10 O py 94 -0.165511 11 C py + 101 -0.153227 12 C s - Vector 26 Occ=2.000000D+00 E=-7.343346D-01 + Vector 26 Occ=2.000000D+00 E=-7.343350D-01 MO Center= -2.8D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.205040 11 C py 85 -0.196834 10 O py - 13 -0.170279 2 C py 22 0.167305 3 C py + 94 -0.205046 11 C py 85 0.196847 10 O py + 13 0.170276 2 C py 22 -0.167308 3 C py - Vector 27 Occ=2.000000D+00 E=-7.187073D-01 + Vector 27 Occ=2.000000D+00 E=-7.187088D-01 MO Center= -7.8D-01, -3.2D-01, 3.8D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.269955 8 O s 84 0.238358 10 O px - 111 -0.185714 13 O px 66 -0.166561 8 O px - 67 -0.155489 8 O py 88 0.152791 10 O px + 69 0.269960 8 O s 84 0.238370 10 O px + 111 -0.185716 13 O px 66 -0.166573 8 O px + 67 -0.155492 8 O py 88 0.152802 10 O px - Vector 28 Occ=2.000000D+00 E=-6.995128D-01 + Vector 28 Occ=2.000000D+00 E=-6.995115D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.244044 9 O py 103 0.226577 12 C py - 78 -0.209820 9 O s 77 -0.203299 9 O pz - 41 0.183055 5 C pz 101 0.177531 12 C s - 105 0.173656 12 C s 42 -0.166565 5 C s + 76 0.244031 9 O py 103 0.226565 12 C py + 78 -0.209840 9 O s 77 -0.203322 9 O pz + 41 0.183055 5 C pz 101 0.177538 12 C s + 105 0.173655 12 C s 42 -0.166557 5 C s - Vector 29 Occ=2.000000D+00 E=-6.938311D-01 + Vector 29 Occ=2.000000D+00 E=-6.938299D-01 MO Center= 2.4D-01, 7.6D-01, 3.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.287314 13 O pz 103 -0.185282 12 C py - 117 0.186026 13 O pz 78 -0.181656 9 O s - 77 -0.179650 9 O pz + 113 0.287326 13 O pz 103 -0.185298 12 C py + 117 0.186033 13 O pz 78 -0.181640 9 O s + 77 -0.179635 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.749653D-01 + Vector 30 Occ=2.000000D+00 E=-6.749648D-01 MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.200896 10 O px 57 0.178590 7 C px - 111 0.157145 13 O px 67 -0.153270 8 O py - 69 0.153102 8 O s 22 0.150832 3 C py + 84 0.200898 10 O px 57 0.178599 7 C px + 111 0.157143 13 O px 67 -0.153271 8 O py + 69 0.153097 8 O s 22 0.150837 3 C py - Vector 31 Occ=2.000000D+00 E=-6.682718D-01 + Vector 31 Occ=2.000000D+00 E=-6.682712D-01 MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209022 8 O px 111 -0.171727 13 O px - 31 0.170814 4 C py 30 -0.163170 4 C px - 22 0.158703 3 C py 51 -0.155662 6 C s + 66 0.209036 8 O px 111 -0.171728 13 O px + 31 0.170816 4 C py 30 -0.163155 4 C px + 22 0.158700 3 C py 51 -0.155660 6 C s - Vector 32 Occ=2.000000D+00 E=-6.478999D-01 + Vector 32 Occ=2.000000D+00 E=-6.479011D-01 MO Center= -1.6D+00, 2.2D-01, -2.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.397215 10 O pz 90 0.277181 10 O pz - 95 0.269870 11 C pz 68 0.226075 8 O pz + 86 0.397219 10 O pz 90 0.277184 10 O pz + 95 0.269883 11 C pz 68 0.226083 8 O pz Vector 33 Occ=2.000000D+00 E=-6.360854D-01 - MO Center= 2.5D-01, 6.8D-02, -3.2D-02, r^2= 7.8D+00 + MO Center= 2.5D-01, 6.7D-02, -3.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207847 1 C px 12 0.206875 2 C px - 39 0.169315 5 C px 57 -0.151484 7 C px + 3 0.207848 1 C px 12 0.206876 2 C px + 39 0.169307 5 C px 57 -0.151482 7 C px - Vector 34 Occ=2.000000D+00 E=-6.258443D-01 + Vector 34 Occ=2.000000D+00 E=-6.258442D-01 MO Center= 6.4D-01, -6.3D-01, -5.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244653 1 C py 13 0.200029 2 C py - 12 0.189997 2 C px 49 -0.186663 6 C py - 122 0.181024 16 H s 120 -0.156234 15 H s + 4 0.244653 1 C py 13 0.200030 2 C py + 12 0.189999 2 C px 49 -0.186666 6 C py + 122 0.181023 16 H s 120 -0.156233 15 H s - Vector 35 Occ=2.000000D+00 E=-5.913662D-01 + Vector 35 Occ=2.000000D+00 E=-5.913661D-01 MO Center= -9.1D-01, -6.4D-02, -6.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287382 10 O px 66 0.263678 8 O px - 88 0.185080 10 O px 93 -0.184499 11 C px - 70 0.169133 8 O px 85 0.166629 10 O py + 84 0.287387 10 O px 66 0.263667 8 O px + 88 0.185088 10 O px 93 -0.184491 11 C px + 70 0.169126 8 O px 85 0.166626 10 O py - Vector 36 Occ=2.000000D+00 E=-5.854589D-01 + Vector 36 Occ=2.000000D+00 E=-5.854575D-01 MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.297035 9 O pz 41 0.269401 5 C pz - 113 0.254431 13 O pz 104 -0.216299 12 C pz - 117 0.190814 13 O pz 81 0.179616 9 O pz + 77 0.297041 9 O pz 41 0.269390 5 C pz + 113 0.254440 13 O pz 104 -0.216306 12 C pz + 117 0.190821 13 O pz 81 0.179620 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.767805D-01 + Vector 37 Occ=2.000000D+00 E=-5.767782D-01 MO Center= 2.9D-01, 1.8D+00, -7.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266579 5 C py 41 0.236539 5 C pz - 130 0.235696 20 H s 22 -0.174242 3 C py - 131 0.171109 20 H s + 40 0.266578 5 C py 41 0.236553 5 C pz + 130 0.235702 20 H s 22 -0.174240 3 C py + 131 0.171114 20 H s - Vector 38 Occ=2.000000D+00 E=-5.619725D-01 + Vector 38 Occ=2.000000D+00 E=-5.619731D-01 MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301811 13 O px 39 -0.281476 5 C px - 115 0.217022 13 O px 21 -0.197269 3 C px - 30 0.183854 4 C px 43 -0.172260 5 C px - 128 0.164296 19 H s 3 0.163407 1 C px + 111 -0.301813 13 O px 39 0.281471 5 C px + 115 -0.217022 13 O px 21 0.197276 3 C px + 30 -0.183858 4 C px 43 0.172257 5 C px + 128 -0.164288 19 H s 3 -0.163418 1 C px - Vector 39 Occ=2.000000D+00 E=-5.386732D-01 + Vector 39 Occ=2.000000D+00 E=-5.386723D-01 MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221434 4 C py 22 -0.205648 3 C py - 4 0.189598 1 C py 13 -0.187084 2 C py - 124 0.163537 17 H s + 31 0.221434 4 C py 22 -0.205644 3 C py + 4 0.189593 1 C py 13 -0.187084 2 C py + 124 0.163533 17 H s - Vector 40 Occ=2.000000D+00 E=-5.224155D-01 + Vector 40 Occ=2.000000D+00 E=-5.224147D-01 MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.226623 9 O px 30 -0.205769 4 C px - 57 -0.203191 7 C px 3 -0.190226 1 C px - 21 0.188878 3 C px 12 0.162612 2 C px - 79 0.160214 9 O px + 75 0.226621 9 O px 30 -0.205768 4 C px + 57 -0.203194 7 C px 3 -0.190226 1 C px + 21 0.188886 3 C px 12 0.162619 2 C px + 79 0.160213 9 O px - Vector 41 Occ=2.000000D+00 E=-5.195557D-01 + Vector 41 Occ=2.000000D+00 E=-5.195558D-01 MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217561 13 O pz 86 0.197723 10 O pz - 5 -0.180267 1 C pz 117 0.173756 13 O pz - 32 -0.169426 4 C pz 90 0.161061 10 O pz + 113 0.217562 13 O pz 86 0.197736 10 O pz + 5 -0.180263 1 C pz 117 0.173756 13 O pz + 32 -0.169422 4 C pz 90 0.161071 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.872715D-01 + Vector 42 Occ=2.000000D+00 E=-4.872740D-01 MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.391826 8 O pz 86 -0.314023 10 O pz - 72 0.300218 8 O pz 90 -0.275089 10 O pz - 111 -0.174392 13 O px 95 0.154513 11 C pz - 75 0.150225 9 O px + 68 0.391825 8 O pz 86 -0.314032 10 O pz + 72 0.300217 8 O pz 90 -0.275097 10 O pz + 111 -0.174385 13 O px 95 0.154517 11 C pz + 75 0.150222 9 O px - Vector 43 Occ=2.000000D+00 E=-4.716340D-01 + Vector 43 Occ=2.000000D+00 E=-4.716338D-01 MO Center= -5.8D-01, 4.8D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.312577 9 O px 111 -0.309918 13 O px - 67 -0.296604 8 O py 115 -0.264098 13 O px - 79 0.241210 9 O px 71 -0.213666 8 O py - 86 0.194551 10 O pz 51 -0.172841 6 C s - 90 0.165517 10 O pz + 75 -0.312551 9 O px 111 0.309902 13 O px + 67 0.296637 8 O py 115 0.264082 13 O px + 79 -0.241190 9 O px 71 0.213689 8 O py + 86 -0.194538 10 O pz 51 0.172859 6 C s + 90 -0.165504 10 O pz Vector 44 Occ=2.000000D+00 E=-4.640464D-01 MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.356169 8 O py 66 -0.271734 8 O px - 71 0.256924 8 O py 52 -0.243282 6 C px - 75 0.219269 9 O px 85 0.187121 10 O py - 89 0.187789 10 O py 70 -0.185060 8 O px - 48 -0.174178 6 C px 76 -0.172035 9 O py + 67 0.356152 8 O py 66 -0.271716 8 O px + 71 0.256912 8 O py 52 -0.243280 6 C px + 75 0.219317 9 O px 85 0.187112 10 O py + 89 0.187780 10 O py 70 -0.185048 8 O px + 48 -0.174182 6 C px 76 -0.171995 9 O py - Vector 45 Occ=2.000000D+00 E=-4.544374D-01 + Vector 45 Occ=2.000000D+00 E=-4.544360D-01 MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.524859 9 O py 80 0.379169 9 O py - 114 0.186161 13 O s 117 0.180966 13 O pz - 113 0.175450 13 O pz 40 0.157726 5 C py - 42 -0.152273 5 C s + 76 0.524872 9 O py 80 0.379179 9 O py + 114 0.186166 13 O s 117 0.180971 13 O pz + 113 0.175454 13 O pz 40 0.157729 5 C py + 42 -0.152278 5 C s - Vector 46 Occ=2.000000D+00 E=-3.656974D-01 + Vector 46 Occ=2.000000D+00 E=-3.656973D-01 MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321857 6 C pz 54 0.289215 6 C pz - 32 -0.283373 4 C pz 36 -0.234309 4 C pz - 14 -0.214311 2 C pz 5 0.184443 1 C pz - 18 -0.176462 2 C pz 68 -0.170626 8 O pz + 50 0.321856 6 C pz 54 0.289219 6 C pz + 32 -0.283374 4 C pz 36 -0.234311 4 C pz + 14 -0.214313 2 C pz 5 0.184444 1 C pz + 18 -0.176464 2 C pz 68 -0.170629 8 O pz Vector 47 Occ=2.000000D+00 E=-3.536204D-01 MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.295799 3 C pz 59 -0.294452 7 C pz - 27 0.252611 3 C pz 14 -0.240957 2 C pz - 5 0.228047 1 C pz 63 -0.216619 7 C pz - 18 -0.207669 2 C pz 9 0.192455 1 C pz - 113 0.152567 13 O pz + 23 0.295799 3 C pz 59 -0.294453 7 C pz + 27 0.252612 3 C pz 14 -0.240957 2 C pz + 5 0.228048 1 C pz 63 -0.216620 7 C pz + 18 -0.207668 2 C pz 9 0.192456 1 C pz + 113 0.152565 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.433900D-02 + Vector 48 Occ=0.000000D+00 E= 7.433927D-02 MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.426097 4 C pz 54 0.377493 6 C pz - 9 -0.311619 1 C pz 63 -0.279749 7 C pz - 99 0.266589 11 C pz 32 0.263925 4 C pz - 72 -0.264644 8 O pz 95 0.264313 11 C pz - 50 0.217283 6 C pz 68 -0.213476 8 O pz + 36 0.426099 4 C pz 54 0.377502 6 C pz + 9 -0.311621 1 C pz 63 -0.279740 7 C pz + 99 0.266591 11 C pz 32 0.263927 4 C pz + 72 -0.264652 8 O pz 95 0.264317 11 C pz + 50 0.217283 6 C pz 68 -0.213481 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.277639D-01 + Vector 49 Occ=0.000000D+00 E= 1.277644D-01 MO Center= 8.0D-01, -1.4D+00, -5.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501136 1 C pz 18 0.488146 2 C pz - 27 -0.476082 3 C pz 63 -0.456177 7 C pz - 59 -0.302722 7 C pz 5 0.271359 1 C pz - 14 0.263624 2 C pz 23 -0.253231 3 C pz - 105 0.151133 12 C s + 9 0.501140 1 C pz 18 0.488146 2 C pz + 27 -0.476092 3 C pz 63 -0.456186 7 C pz + 59 -0.302727 7 C pz 5 0.271359 1 C pz + 14 0.263623 2 C pz 23 -0.253236 3 C pz + 105 0.151126 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698296D-01 + Vector 50 Occ=0.000000D+00 E= 1.698312D-01 MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.575424 12 C px 129 0.552096 19 H s - 102 0.482891 12 C px 133 -0.474971 21 H s - 79 -0.449110 9 O px 75 -0.335270 9 O px - 43 0.311658 5 C px 61 -0.283315 7 C px - 15 0.266953 2 C s 51 -0.249367 6 C s + 106 0.575424 12 C px 129 0.552059 19 H s + 102 0.482898 12 C px 133 -0.475020 21 H s + 79 -0.449112 9 O px 75 -0.335273 9 O px + 43 0.311664 5 C px 61 -0.283328 7 C px + 15 0.266950 2 C s 51 -0.249370 6 C s - Vector 51 Occ=0.000000D+00 E= 2.118022D-01 + Vector 51 Occ=0.000000D+00 E= 2.117973D-01 MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.379370 14 H s 87 -0.852330 10 O s - 42 -0.665973 5 C s 129 0.543005 19 H s - 96 0.495252 11 C s 52 0.473422 6 C px - 88 0.449199 10 O px 60 -0.438708 7 C s - 133 0.371631 21 H s 33 -0.334944 4 C s + 119 1.379425 14 H s 87 -0.852350 10 O s + 42 -0.665958 5 C s 129 0.543017 19 H s + 96 0.495237 11 C s 52 0.473425 6 C px + 88 0.449231 10 O px 60 -0.438680 7 C s + 133 0.371583 21 H s 33 -0.334872 4 C s - Vector 52 Occ=0.000000D+00 E= 2.200875D-01 + Vector 52 Occ=0.000000D+00 E= 2.200878D-01 MO Center= -4.8D-01, -1.1D+00, -1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.594370 11 C pz 36 -0.527803 4 C pz - 95 0.427965 11 C pz 27 0.394991 3 C pz - 18 0.368107 2 C pz 72 -0.364646 8 O pz - 54 -0.332565 6 C pz 68 -0.248982 8 O pz - 32 -0.224453 4 C pz 90 -0.214052 10 O pz + 99 0.594401 11 C pz 36 -0.527812 4 C pz + 95 0.427976 11 C pz 27 0.394987 3 C pz + 18 0.368131 2 C pz 72 -0.364659 8 O pz + 54 -0.332576 6 C pz 68 -0.248991 8 O pz + 32 -0.224456 4 C pz 90 -0.214070 10 O pz - Vector 53 Occ=0.000000D+00 E= 2.333334D-01 + Vector 53 Occ=0.000000D+00 E= 2.333332D-01 MO Center= 1.5D+00, -1.8D+00, -9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.198438 18 H s 33 -1.003332 4 C s - 125 0.964016 17 H s 123 0.911340 16 H s - 24 -0.833030 3 C s 15 -0.603761 2 C s - 42 0.602399 5 C s 121 0.547622 15 H s - 34 -0.497343 4 C px 6 -0.464505 1 C s + 127 1.198457 18 H s 33 -1.003357 4 C s + 125 0.964051 17 H s 123 0.911360 16 H s + 24 -0.833052 3 C s 15 -0.603761 2 C s + 42 0.602319 5 C s 121 0.547648 15 H s + 34 -0.497348 4 C px 6 -0.464510 1 C s - Vector 54 Occ=0.000000D+00 E= 2.568399D-01 + Vector 54 Occ=0.000000D+00 E= 2.568414D-01 MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.360131 5 C s 133 -1.360981 21 H s - 131 -0.992815 20 H s 129 -0.915961 19 H s - 119 0.585405 14 H s 105 -0.511434 12 C s - 123 -0.464354 16 H s 44 0.366338 5 C py - 16 0.337338 2 C px 114 0.325296 13 O s + 42 2.360168 5 C s 133 -1.361012 21 H s + 131 -0.992858 20 H s 129 -0.915931 19 H s + 119 0.585343 14 H s 105 -0.511441 12 C s + 123 -0.464326 16 H s 44 0.366371 5 C py + 16 0.337331 2 C px 114 0.325305 13 O s - Vector 55 Occ=0.000000D+00 E= 2.852906D-01 + Vector 55 Occ=0.000000D+00 E= 2.852910D-01 MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.388569 17 H s 123 -1.363553 16 H s - 24 -1.299667 3 C s 15 0.874500 2 C s - 131 0.872803 20 H s 121 0.854817 15 H s - 26 0.658763 3 C py 16 0.620286 2 C px - 17 0.547512 2 C py 7 0.525309 1 C px + 125 -1.388588 17 H s 123 1.363590 16 H s + 24 1.299695 3 C s 15 -0.874545 2 C s + 131 -0.872692 20 H s 121 -0.854875 15 H s + 26 -0.658776 3 C py 16 -0.620293 2 C px + 17 -0.547532 2 C py 7 -0.525348 1 C px - Vector 56 Occ=0.000000D+00 E= 2.954769D-01 - MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 + Vector 56 Occ=0.000000D+00 E= 2.954773D-01 + MO Center= 5.8D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.412627 20 H s 45 -1.022580 5 C pz - 127 0.860543 18 H s 33 -0.808293 4 C s - 121 -0.794717 15 H s 129 -0.795266 19 H s - 133 -0.719555 21 H s 6 0.714839 1 C s - 123 0.594276 16 H s 24 0.544505 3 C s + 131 1.412657 20 H s 45 -1.022619 5 C pz + 127 0.860499 18 H s 33 -0.808244 4 C s + 121 -0.794660 15 H s 129 -0.795389 19 H s + 133 -0.719514 21 H s 6 0.714797 1 C s + 123 0.594200 16 H s 24 0.544414 3 C s - Vector 57 Occ=0.000000D+00 E= 3.139860D-01 + Vector 57 Occ=0.000000D+00 E= 3.139861D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.914034 18 H s 123 -1.614700 16 H s - 6 1.434558 1 C s 34 -1.346492 4 C px - 16 1.216377 2 C px 33 -0.869582 4 C s - 60 0.714497 7 C s 131 -0.599727 20 H s - 35 0.591508 4 C py 121 -0.588548 15 H s + 127 1.914094 18 H s 123 -1.614765 16 H s + 6 1.434562 1 C s 34 -1.346550 4 C px + 16 1.216483 2 C px 33 -0.869584 4 C s + 60 0.714580 7 C s 131 -0.599629 20 H s + 35 0.591546 4 C py 121 -0.588457 15 H s - Vector 58 Occ=0.000000D+00 E= 3.201851D-01 + Vector 58 Occ=0.000000D+00 E= 3.201865D-01 MO Center= 3.6D-01, 1.3D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.368801 17 H s 26 1.192277 3 C py - 121 -1.129807 15 H s 43 -0.999382 5 C px - 129 -1.002929 19 H s 133 0.957317 21 H s - 7 -0.868893 1 C px 62 0.841662 7 C py - 16 -0.837338 2 C px 15 0.785913 2 C s + 125 1.368853 17 H s 26 1.192315 3 C py + 121 -1.129989 15 H s 43 -0.999314 5 C px + 129 -1.002753 19 H s 133 0.957256 21 H s + 7 -0.868993 1 C px 62 0.841645 7 C py + 16 -0.837292 2 C px 15 0.785962 2 C s - Vector 59 Occ=0.000000D+00 E= 3.308237D-01 + Vector 59 Occ=0.000000D+00 E= 3.308240D-01 MO Center= 4.2D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.397369 15 H s 129 -1.326804 19 H s - 43 -1.122897 5 C px 125 -1.123547 17 H s - 133 1.075741 21 H s 26 -1.050548 3 C py - 7 1.018674 1 C px 60 0.746314 7 C s - 51 -0.697239 6 C s 52 -0.696440 6 C px + 121 1.397306 15 H s 129 -1.326889 19 H s + 43 -1.122979 5 C px 125 -1.123477 17 H s + 133 1.075828 21 H s 26 -1.050479 3 C py + 7 1.018630 1 C px 60 0.746249 7 C s + 51 -0.697201 6 C s 52 -0.696418 6 C px - Vector 60 Occ=0.000000D+00 E= 3.512103D-01 + Vector 60 Occ=0.000000D+00 E= 3.512114D-01 MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.715479 12 C s 44 1.073180 5 C py - 15 -0.902782 2 C s 114 -0.870484 13 O s - 121 0.802100 15 H s 131 -0.600917 20 H s - 8 0.524401 1 C py 35 0.521332 4 C py - 9 -0.504772 1 C pz 60 0.500475 7 C s + 105 1.715484 12 C s 44 1.073187 5 C py + 15 -0.902745 2 C s 114 -0.870505 13 O s + 121 0.801998 15 H s 131 -0.600887 20 H s + 8 0.524372 1 C py 35 0.521328 4 C py + 9 -0.504739 1 C pz 60 0.500387 7 C s - Vector 61 Occ=0.000000D+00 E= 3.718357D-01 + Vector 61 Occ=0.000000D+00 E= 3.718349D-01 MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.664479 7 C py 121 0.663168 15 H s - 8 0.654746 1 C py 54 -0.636266 6 C pz - 114 -0.605238 13 O s 24 0.596808 3 C s - 15 -0.570447 2 C s 35 0.530163 4 C py - 96 -0.498554 11 C s 18 -0.458711 2 C pz + 62 0.664425 7 C py 121 0.663157 15 H s + 8 0.654728 1 C py 54 -0.636272 6 C pz + 114 -0.605217 13 O s 24 0.596844 3 C s + 15 -0.570486 2 C s 35 0.530174 4 C py + 96 -0.498546 11 C s 18 -0.458716 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.061426D-01 + Vector 62 Occ=0.000000D+00 E= 4.061444D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.215611 12 C s 42 -1.993629 5 C s - 44 1.629791 5 C py 107 1.486363 12 C py - 45 -1.016407 5 C pz 33 -0.692844 4 C s - 108 -0.684976 12 C pz 96 0.676902 11 C s - 17 -0.527878 2 C py 16 0.426627 2 C px + 105 2.215544 12 C s 42 -1.993691 5 C s + 44 1.629806 5 C py 107 1.486387 12 C py + 45 -1.016385 5 C pz 33 -0.692899 4 C s + 108 -0.685088 12 C pz 96 0.676778 11 C s + 17 -0.527940 2 C py 16 0.426690 2 C px - Vector 63 Occ=0.000000D+00 E= 4.211569D-01 + Vector 63 Occ=0.000000D+00 E= 4.211581D-01 MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.871995 7 C s 33 -1.770329 4 C s - 24 1.662906 3 C s 26 1.271439 3 C py - 34 1.140746 4 C px 96 1.085762 11 C s - 51 -1.025384 6 C s 69 -1.005776 8 O s - 15 -0.993503 2 C s 17 -0.949976 2 C py + 60 1.871729 7 C s 33 -1.770426 4 C s + 24 1.662902 3 C s 26 1.271374 3 C py + 34 1.140791 4 C px 96 1.086095 11 C s + 51 -1.025407 6 C s 69 -1.005810 8 O s + 15 -0.993421 2 C s 17 -0.950005 2 C py - Vector 64 Occ=0.000000D+00 E= 4.292758D-01 + Vector 64 Occ=0.000000D+00 E= 4.292751D-01 MO Center= -7.7D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.132274 11 C s 6 1.578288 1 C s - 60 -1.346667 7 C s 52 1.099053 6 C px - 25 0.883402 3 C px 33 -0.852797 4 C s - 87 -0.762041 10 O s 89 0.757581 10 O py - 62 0.730933 7 C py 15 0.696002 2 C s + 96 2.132150 11 C s 6 1.578235 1 C s + 60 -1.346985 7 C s 52 1.099109 6 C px + 25 0.883323 3 C px 33 -0.852536 4 C s + 87 -0.762060 10 O s 89 0.757586 10 O py + 62 0.731063 7 C py 15 0.696194 2 C s - Vector 65 Occ=0.000000D+00 E= 4.576092D-01 + Vector 65 Occ=0.000000D+00 E= 4.576097D-01 MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.849516 11 C s 33 1.705098 4 C s - 6 -1.498234 1 C s 69 -1.322703 8 O s - 25 -1.299213 3 C px 97 -1.034805 11 C px - 34 -1.027965 4 C px 17 0.898364 2 C py - 53 -0.866852 6 C py 78 -0.834114 9 O s + 96 1.849618 11 C s 33 1.705101 4 C s + 6 -1.498166 1 C s 69 -1.322777 8 O s + 25 -1.299217 3 C px 97 -1.034884 11 C px + 34 -1.027984 4 C px 17 0.898353 2 C py + 53 -0.866799 6 C py 78 -0.833998 9 O s - Vector 66 Occ=0.000000D+00 E= 4.850070D-01 + Vector 66 Occ=0.000000D+00 E= 4.850064D-01 MO Center= 1.7D-01, 6.8D-01, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.698704 7 C s 78 -1.680793 9 O s - 108 1.647498 12 C pz 96 -1.206165 11 C s - 33 -1.103080 4 C s 105 1.071024 12 C s - 42 1.042566 5 C s 107 -1.038268 12 C py - 8 -0.958974 1 C py 16 0.864837 2 C px + 60 1.698786 7 C s 78 -1.680751 9 O s + 108 1.647411 12 C pz 96 -1.206040 11 C s + 33 -1.103141 4 C s 105 1.071062 12 C s + 42 1.042581 5 C s 107 -1.038327 12 C py + 8 -0.959043 1 C py 16 0.864790 2 C px - Vector 67 Occ=0.000000D+00 E= 4.986184D-01 + Vector 67 Occ=0.000000D+00 E= 4.986178D-01 MO Center= 9.4D-01, -1.7D+00, -6.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.683178 2 C s 35 -2.059259 4 C py - 24 -1.973056 3 C s 6 1.506928 1 C s - 97 -1.426418 11 C px 52 -1.340662 6 C px - 7 1.329213 1 C px 17 -1.331699 2 C py - 33 -1.090954 4 C s 69 -0.979351 8 O s + 15 2.684051 2 C s 35 -2.058385 4 C py + 24 -1.968393 3 C s 6 1.508989 1 C s + 97 -1.428448 11 C px 52 -1.341191 6 C px + 7 1.326891 1 C px 17 -1.329872 2 C py + 33 -1.090404 4 C s 69 -0.980447 8 O s - Vector 68 Occ=0.000000D+00 E= 4.988221D-01 - MO Center= 2.2D-01, 5.1D-03, 2.3D-01, r^2= 8.5D+00 + Vector 68 Occ=0.000000D+00 E= 4.988236D-01 + MO Center= 2.3D-01, 4.6D-03, 2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.853348 6 C py 8 1.804121 1 C py - 24 1.811684 3 C s 60 -1.618296 7 C s - 108 1.599679 12 C pz 78 -1.249528 9 O s - 114 1.184271 13 O s 51 -1.070185 6 C s - 7 -0.898468 1 C px 34 0.823479 4 C px + 53 1.851335 6 C py 24 1.816661 3 C s + 8 1.802624 1 C py 60 -1.618557 7 C s + 108 1.599928 12 C pz 78 -1.249645 9 O s + 114 1.185023 13 O s 51 -1.069241 6 C s + 7 -0.901796 1 C px 34 0.824198 4 C px - Vector 69 Occ=0.000000D+00 E= 5.388390D-01 - MO Center= 2.9D-01, 2.2D-01, -3.5D-03, r^2= 7.2D+00 + Vector 69 Occ=0.000000D+00 E= 5.388402D-01 + MO Center= 2.9D-01, 2.3D-01, -3.5D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.595864 7 C s 51 2.259137 6 C s - 17 -1.561250 2 C py 108 1.426010 12 C pz - 98 1.382762 11 C py 6 -1.327186 1 C s - 8 -1.136742 1 C py 116 1.141184 13 O py - 53 -1.077984 6 C py 107 1.053567 12 C py + 60 2.595873 7 C s 51 2.259022 6 C s + 17 -1.561209 2 C py 108 1.426122 12 C pz + 98 1.382785 11 C py 6 -1.327183 1 C s + 8 -1.136691 1 C py 116 1.141189 13 O py + 53 -1.077965 6 C py 107 1.053583 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=269484032 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -26240,13 +26247,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02037736 y = -0.01466194 z = 0.09041615 + x = -0.02034805 y = -0.01465534 z = 0.09040811 moments of inertia (a.u.) ------------------ - 2437.543734193381 71.632989362367 53.535877687874 - 71.632989362367 1556.191234751910 -51.536151569744 - 53.535877687874 -51.536151569744 3616.636855768344 + 2437.544302445792 71.645461050007 53.518886699160 + 71.645461050007 1556.168397155014 -51.542780846615 + 53.518886699160 -51.542780846615 3616.628139705955 Mulliken analysis of the total density -------------------------------------- @@ -26282,16 +26289,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.780157 0.000000 1.887620 - 1 0 1 0 0.244298 0.000000 1.249115 - 1 0 0 1 -0.909033 0.000000 6.656558 + 1 1 0 0 0.780050 0.000000 1.890082 + 1 0 1 0 0.244266 0.000000 1.249682 + 1 0 0 1 -0.908970 0.000000 6.655888 - 2 2 0 0 -53.233340 0.000000 735.758830 - 2 1 1 0 -7.286696 0.000000 -50.071934 - 2 1 0 1 0.061088 0.000000 -31.153195 - 2 0 2 0 -44.772414 0.000000 1259.540611 - 2 0 1 1 -3.503996 0.000000 13.862603 - 2 0 0 2 -62.368989 0.000000 99.553543 + 2 2 0 0 -53.233493 0.000000 735.749979 + 2 1 1 0 -7.287198 0.000000 -50.079978 + 2 1 0 1 0.060184 0.000000 -31.144636 + 2 0 2 0 -44.772570 0.000000 1259.544315 + 2 0 1 1 -3.504316 0.000000 13.866049 + 2 0 0 2 -62.368849 0.000000 99.549924 Parallel integral file used 514 records with 0 large values @@ -26311,39 +26318,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.619744 -4.350022 0.348469 0.000015 -0.000033 0.000155 - 2 C 3.722897 -1.632781 -0.651647 -0.000036 0.000003 -0.000005 - 3 C 1.681757 -5.578998 0.271940 0.000004 0.000049 -0.000021 - 4 C 3.860851 -4.211268 -0.236310 -0.000037 0.000020 -0.000039 - 5 C 0.820414 6.515741 -0.564882 -0.000034 0.000037 0.000033 - 6 C -0.802495 -1.752854 -0.076761 0.000026 0.000020 -0.000031 - 7 C 1.412931 -0.415654 -0.565817 0.000029 -0.000047 0.000017 - 8 O -5.253916 -1.907785 0.495501 -0.000176 -0.000020 0.000056 - 9 O 0.889324 3.529068 2.879296 0.000017 -0.000048 -0.000034 - 10 O -3.563986 1.822968 -0.453280 -0.000426 0.000083 0.000106 - 11 C -3.372226 -0.674298 0.029012 0.000048 0.000110 -0.000073 - 12 C 1.015705 3.990058 0.652674 0.000042 0.000020 -0.000014 - 13 O 1.432454 2.150717 -1.119676 0.000019 -0.000006 0.000065 - 14 H -5.263614 2.412927 -0.329989 0.000433 -0.000207 -0.000086 - 15 H -2.323143 -5.371934 0.731547 0.000024 0.000005 -0.000073 - 16 H 5.377385 -0.538854 -1.049871 0.000020 0.000003 0.000019 - 17 H 1.775962 -7.574721 0.601552 0.000004 -0.000001 -0.000006 - 18 H 5.659124 -5.142819 -0.305510 -0.000001 0.000004 -0.000016 - 19 H -0.768465 6.516435 -1.849949 0.000005 -0.000004 -0.000023 - 20 H 0.572633 7.949733 0.860149 0.000005 -0.000012 -0.000025 - 21 H 2.506180 6.899049 -1.656171 0.000018 0.000025 -0.000005 + 1 C -0.619752 -4.350015 0.348468 0.000016 -0.000031 0.000159 + 2 C 3.722929 -1.632811 -0.651612 -0.000035 0.000004 -0.000004 + 3 C 1.681737 -5.579019 0.271944 0.000004 0.000048 -0.000020 + 4 C 3.860850 -4.211306 -0.236287 -0.000037 0.000018 -0.000040 + 5 C 0.820296 6.515708 -0.564926 -0.000032 0.000035 0.000030 + 6 C -0.802466 -1.752850 -0.076769 0.000025 0.000019 -0.000032 + 7 C 1.412971 -0.415666 -0.565805 0.000029 -0.000046 0.000019 + 8 O -5.253893 -1.907755 0.495281 -0.000167 -0.000017 0.000055 + 9 O 0.889503 3.529107 2.879286 0.000018 -0.000045 -0.000032 + 10 O -3.563865 1.823067 -0.453086 -0.000410 0.000080 0.000105 + 11 C -3.372178 -0.674256 0.028977 0.000042 0.000105 -0.000072 + 12 C 1.015724 3.990047 0.652645 0.000039 0.000018 -0.000014 + 13 O 1.432467 2.150696 -1.119705 0.000017 -0.000006 0.000061 + 14 H -5.263504 2.413081 -0.329798 0.000418 -0.000200 -0.000086 + 15 H -2.323175 -5.371913 0.731494 0.000022 0.000004 -0.000074 + 16 H 5.377431 -0.538900 -1.049820 0.000020 0.000003 0.000019 + 17 H 1.775913 -7.574747 0.601530 0.000004 -0.000001 -0.000007 + 18 H 5.659115 -5.142873 -0.305477 -0.000001 0.000004 -0.000016 + 19 H -0.768535 6.516309 -1.850045 0.000005 -0.000004 -0.000022 + 20 H 0.572369 7.949675 0.860112 0.000005 -0.000012 -0.000024 + 21 H 2.506090 6.899131 -1.656130 0.000018 0.000024 -0.000003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.32 | + | CPU | 0.07 | 13.14 | ---------------------------------------- - | WALL | 0.09 | 15.32 | + | WALL | 0.07 | 13.15 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -644.67570610 -1.7D-06 0.00048 0.00006 0.00310 0.01000 1726.4 +@ 17 -644.67570611 -1.7D-06 0.00047 0.00006 0.00301 0.00952 774.4 ok @@ -26357,97 +26364,97 @@ rate(mb/s): 0.00e+00 0.00e+00 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.38126 -0.00003 2 Stretch 1 6 1.39601 0.00001 - 3 Stretch 1 15 1.07054 -0.00004 + 3 Stretch 1 15 1.07054 -0.00003 4 Stretch 2 4 1.38399 -0.00005 5 Stretch 2 7 1.38243 -0.00005 6 Stretch 2 16 1.07053 0.00001 - 7 Stretch 3 4 1.38776 -0.00003 + 7 Stretch 3 4 1.38776 -0.00002 8 Stretch 3 17 1.07156 -0.00000 9 Stretch 4 18 1.07233 -0.00000 10 Stretch 5 12 1.48732 0.00005 11 Stretch 5 19 1.08138 0.00001 - 12 Stretch 5 20 1.07781 -0.00003 + 12 Stretch 5 20 1.07782 -0.00003 13 Stretch 5 21 1.08186 0.00002 - 14 Stretch 6 7 1.39360 0.00007 - 15 Stretch 6 11 1.47582 0.00010 + 14 Stretch 6 7 1.39359 0.00007 + 15 Stretch 6 11 1.47582 0.00009 16 Stretch 7 13 1.38937 0.00001 - 17 Stretch 8 11 1.21594 0.00017 + 17 Stretch 8 11 1.21593 0.00016 18 Stretch 9 12 1.20512 -0.00002 - 19 Stretch 10 11 1.34973 -0.00013 - 20 Stretch 10 14 0.95428 -0.00048 + 19 Stretch 10 11 1.34974 -0.00012 + 20 Stretch 10 14 0.95429 -0.00047 21 Stretch 12 13 1.36955 -0.00004 - 22 Bend 1 3 4 119.52334 0.00002 - 23 Bend 1 3 17 120.01899 -0.00001 - 24 Bend 1 6 7 118.13458 -0.00005 - 25 Bend 1 6 11 116.00500 -0.00001 - 26 Bend 2 4 3 120.07498 0.00002 - 27 Bend 2 4 18 119.64390 -0.00001 - 28 Bend 2 7 6 120.88948 -0.00000 - 29 Bend 2 7 13 116.22503 -0.00006 - 30 Bend 3 1 6 121.32475 -0.00001 - 31 Bend 3 1 15 120.67310 0.00000 - 32 Bend 3 4 18 120.28099 -0.00001 - 33 Bend 4 2 7 120.04998 0.00001 - 34 Bend 4 2 16 121.41534 -0.00001 - 35 Bend 4 3 17 120.45764 -0.00001 - 36 Bend 5 12 9 126.98403 0.00002 - 37 Bend 5 12 13 110.68176 0.00002 + 22 Bend 1 3 4 119.52325 0.00002 + 23 Bend 1 3 17 120.01896 -0.00001 + 24 Bend 1 6 7 118.13493 -0.00004 + 25 Bend 1 6 11 116.00514 -0.00001 + 26 Bend 2 4 3 120.07510 0.00002 + 27 Bend 2 4 18 119.64373 -0.00001 + 28 Bend 2 7 6 120.88941 -0.00000 + 29 Bend 2 7 13 116.22605 -0.00006 + 30 Bend 3 1 6 121.32461 -0.00001 + 31 Bend 3 1 15 120.67324 0.00000 + 32 Bend 3 4 18 120.28103 -0.00001 + 33 Bend 4 2 7 120.04981 0.00001 + 34 Bend 4 2 16 121.41541 -0.00001 + 35 Bend 4 3 17 120.45775 -0.00001 + 36 Bend 5 12 9 126.98335 0.00002 + 37 Bend 5 12 13 110.68185 0.00002 38 Bend 6 1 15 118.00179 0.00001 - 39 Bend 6 7 13 122.80301 0.00006 - 40 Bend 6 11 8 123.68674 0.00005 - 41 Bend 6 11 10 116.15122 -0.00000 - 42 Bend 7 2 16 118.53432 -0.00000 - 43 Bend 7 6 11 125.86005 0.00005 - 44 Bend 7 13 12 123.30032 0.00002 - 45 Bend 8 11 10 120.15913 -0.00004 - 46 Bend 9 12 13 122.31916 -0.00004 - 47 Bend 11 10 14 112.22447 -0.00004 - 48 Bend 12 5 19 109.07142 0.00000 - 49 Bend 12 5 20 109.75740 0.00001 - 50 Bend 12 5 21 110.02463 0.00001 - 51 Bend 19 5 20 110.19095 0.00000 - 52 Bend 19 5 21 107.78132 -0.00001 - 53 Bend 20 5 21 109.98516 -0.00001 - 54 Torsion 1 3 4 2 0.27986 0.00001 - 55 Torsion 1 3 4 18 -179.85709 0.00000 - 56 Torsion 1 6 7 2 0.62441 0.00001 - 57 Torsion 1 6 7 13 177.19600 -0.00000 - 58 Torsion 1 6 11 8 1.22270 0.00001 - 59 Torsion 1 6 11 10 -178.15551 0.00002 - 60 Torsion 2 4 3 17 -179.79003 -0.00000 - 61 Torsion 2 7 6 11 -179.14446 0.00002 - 62 Torsion 2 7 13 12 -109.75215 0.00001 - 63 Torsion 3 1 6 7 -0.46995 -0.00002 - 64 Torsion 3 1 6 11 179.32163 -0.00003 - 65 Torsion 3 4 2 7 -0.12665 -0.00001 - 66 Torsion 3 4 2 16 -179.90200 -0.00001 - 67 Torsion 4 2 7 6 -0.33520 0.00000 - 68 Torsion 4 2 7 13 -177.12306 0.00001 - 69 Torsion 4 3 1 6 0.02441 0.00001 - 70 Torsion 4 3 1 15 179.80393 -0.00002 - 71 Torsion 5 12 13 7 -172.54514 0.00000 - 72 Torsion 6 1 3 17 -179.90600 0.00002 - 73 Torsion 6 7 2 16 179.44658 0.00000 - 74 Torsion 6 7 13 12 73.52739 0.00002 - 75 Torsion 6 11 10 14 -179.05514 -0.00003 - 76 Torsion 7 2 4 18 -179.99057 -0.00001 - 77 Torsion 7 6 1 15 179.74483 0.00002 - 78 Torsion 7 6 11 8 -179.00408 -0.00000 - 79 Torsion 7 6 11 10 1.61771 0.00001 - 80 Torsion 7 13 12 9 8.77452 -0.00000 - 81 Torsion 8 11 10 14 1.54325 -0.00002 - 82 Torsion 9 12 5 19 -119.80014 -0.00001 - 83 Torsion 9 12 5 20 1.01135 -0.00000 - 84 Torsion 9 12 5 21 122.17126 -0.00000 - 85 Torsion 11 6 1 15 -0.46359 0.00001 - 86 Torsion 11 6 7 13 -2.57287 0.00001 - 87 Torsion 13 7 2 16 2.65871 0.00001 - 88 Torsion 13 12 5 19 61.59599 -0.00001 - 89 Torsion 13 12 5 20 -177.59252 -0.00001 - 90 Torsion 13 12 5 21 -56.43261 -0.00001 - 91 Torsion 15 1 3 17 -0.12649 -0.00002 - 92 Torsion 16 2 4 18 0.23408 -0.00001 - 93 Torsion 17 3 4 18 0.07301 -0.00000 + 39 Bend 6 7 13 122.80200 0.00006 + 40 Bend 6 11 8 123.68631 0.00005 + 41 Bend 6 11 10 116.15118 -0.00001 + 42 Bend 7 2 16 118.53441 -0.00000 + 43 Bend 7 6 11 125.85956 0.00005 + 44 Bend 7 13 12 123.29971 0.00002 + 45 Bend 8 11 10 120.15960 -0.00004 + 46 Bend 9 12 13 122.31972 -0.00004 + 47 Bend 11 10 14 112.22511 -0.00004 + 48 Bend 12 5 19 109.07206 0.00000 + 49 Bend 12 5 20 109.75674 0.00001 + 50 Bend 12 5 21 110.02423 0.00001 + 51 Bend 19 5 20 110.19091 0.00000 + 52 Bend 19 5 21 107.78210 -0.00001 + 53 Bend 20 5 21 109.98487 -0.00001 + 54 Torsion 1 3 4 2 0.27979 0.00001 + 55 Torsion 1 3 4 18 -179.85736 0.00000 + 56 Torsion 1 6 7 2 0.62443 0.00001 + 57 Torsion 1 6 7 13 177.19493 -0.00000 + 58 Torsion 1 6 11 8 1.21748 0.00001 + 59 Torsion 1 6 11 10 -178.16168 0.00002 + 60 Torsion 2 4 3 17 -179.79051 -0.00000 + 61 Torsion 2 7 6 11 -179.14454 0.00002 + 62 Torsion 2 7 13 12 -109.75152 0.00001 + 63 Torsion 3 1 6 7 -0.47052 -0.00002 + 64 Torsion 3 1 6 11 179.32115 -0.00003 + 65 Torsion 3 4 2 7 -0.12712 -0.00001 + 66 Torsion 3 4 2 16 -179.90199 -0.00001 + 67 Torsion 4 2 7 6 -0.33470 0.00000 + 68 Torsion 4 2 7 13 -177.12148 0.00001 + 69 Torsion 4 3 1 6 0.02501 0.00001 + 70 Torsion 4 3 1 15 179.80268 -0.00002 + 71 Torsion 5 12 13 7 -172.54306 0.00000 + 72 Torsion 6 1 3 17 -179.90500 0.00002 + 73 Torsion 6 7 2 16 179.44661 -0.00000 + 74 Torsion 6 7 13 12 73.52910 0.00002 + 75 Torsion 6 11 10 14 -179.05408 -0.00003 + 76 Torsion 7 2 4 18 -179.99085 -0.00001 + 77 Torsion 7 6 1 15 179.74606 0.00002 + 78 Torsion 7 6 11 8 -179.00920 -0.00000 + 79 Torsion 7 6 11 10 1.61164 0.00001 + 80 Torsion 7 13 12 9 8.77837 -0.00000 + 81 Torsion 8 11 10 14 1.54339 -0.00002 + 82 Torsion 9 12 5 19 -119.80655 -0.00001 + 83 Torsion 9 12 5 20 1.00488 -0.00000 + 84 Torsion 9 12 5 21 122.16375 -0.00000 + 85 Torsion 11 6 1 15 -0.46227 0.00001 + 86 Torsion 11 6 7 13 -2.57404 0.00001 + 87 Torsion 13 7 2 16 2.65983 0.00001 + 88 Torsion 13 12 5 19 61.59143 -0.00001 + 89 Torsion 13 12 5 20 -177.59713 -0.00001 + 90 Torsion 13 12 5 21 -56.43827 -0.00001 + 91 Torsion 15 1 3 17 -0.12733 -0.00002 + 92 Torsion 16 2 4 18 0.23428 -0.00001 + 93 Torsion 17 3 4 18 0.07234 -0.00000 NWChem SCF Module ----------------- @@ -26464,8 +26471,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -26480,7 +26487,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1726.6s + Forming initial guess at 774.6s Loading old vectors from job with title : @@ -26488,7 +26495,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1726.6s + Starting SCF solution at 774.7s @@ -26501,10 +26508,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12936 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.002D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% @@ -26512,20 +26519,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6757042428 2.54D-03 2.61D-04 740.4 - 2 -644.6757064986 3.62D-04 6.88D-05 743.3 - 3 -644.6757065044 2.98D-06 7.78D-07 744.5 + 1 -644.6757042888 2.46D-03 2.56D-04 671.7 + 2 -644.6757064965 3.62D-04 6.88D-05 674.9 + 3 -644.6757065024 2.88D-06 7.65D-07 676.2 Final RHF results ------------------ - Total SCF energy = -644.675706504433 - One-electron energy = -2442.244335896638 - Two-electron energy = 1010.839534631227 - Nuclear repulsion energy = 786.729094760979 + Total SCF energy = -644.675706502353 + One-electron energy = -2442.244393181957 + Two-electron energy = 1010.839565167149 + Nuclear repulsion energy = 786.729121512455 - Time for solution = 13.5s + Time for solution = 13.6s Final eigenvalues @@ -26597,35 +26604,35 @@ aspirin MO Center= -1.4D+00, 5.2D-01, -1.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.324453 10 O s 83 0.287060 10 O s - 114 0.228830 13 O s 92 0.206756 11 C s - 65 0.201368 8 O s 69 0.196281 8 O s - 110 0.178215 13 O s + 87 0.324455 10 O s 83 0.287061 10 O s + 114 0.228827 13 O s 92 0.206758 11 C s + 65 0.201370 8 O s 69 0.196282 8 O s + 110 0.178212 13 O s Vector 15 Occ=2.000000D+00 E=-1.487594D+00 MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.337124 13 O s 110 0.280166 13 O s - 78 0.213471 9 O s 74 0.206960 9 O s - 101 0.199652 12 C s 87 -0.198151 10 O s - 83 -0.173780 10 O s + 114 0.337126 13 O s 110 0.280167 13 O s + 78 0.213473 9 O s 74 0.206961 9 O s + 101 0.199654 12 C s 87 -0.198147 10 O s + 83 -0.173777 10 O s Vector 16 Occ=2.000000D+00 E=-1.391631D+00 MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371861 9 O s 114 0.372586 13 O s - 74 -0.353178 9 O s 110 0.272105 13 O s - 104 -0.212250 12 C pz 73 0.161685 9 O s + 78 0.371860 9 O s 114 -0.372586 13 O s + 74 0.353178 9 O s 110 -0.272105 13 O s + 104 0.212250 12 C pz 73 -0.161685 9 O s Vector 17 Occ=2.000000D+00 E=-1.382635D+00 MO Center= -2.3D+00, -1.6D-01, 4.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395633 8 O s 87 -0.380906 10 O s - 65 0.344594 8 O s 83 -0.301022 10 O s - 94 -0.179707 11 C py 64 -0.159938 8 O s + 69 0.395633 8 O s 87 -0.380907 10 O s + 65 0.344593 8 O s 83 -0.301022 10 O s + 94 -0.179708 11 C py 64 -0.159938 8 O s Vector 18 Occ=2.000000D+00 E=-1.191592D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 @@ -26639,17 +26646,17 @@ aspirin MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236651 4 C s 47 0.236915 6 C s - 33 -0.159308 4 C s 20 -0.157439 3 C s - 51 0.155261 6 C s + 29 0.236652 4 C s 47 -0.236916 6 C s + 33 0.159308 4 C s 20 0.157438 3 C s + 51 -0.155262 6 C s Vector 20 Occ=2.000000D+00 E=-1.064641D+00 MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200518 1 C s 11 -0.187915 2 C s - 38 0.181578 5 C s 42 0.174552 5 C s - 56 -0.162504 7 C s + 2 0.200518 1 C s 11 -0.187914 2 C s + 38 0.181579 5 C s 42 0.174552 5 C s + 56 -0.162505 7 C s Vector 21 Occ=2.000000D+00 E=-1.022212D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 @@ -26658,212 +26665,212 @@ aspirin 38 0.269155 5 C s 42 0.267753 5 C s 20 -0.172025 3 C s - Vector 22 Occ=2.000000D+00 E=-9.258345D-01 + Vector 22 Occ=2.000000D+00 E=-9.258344D-01 MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 0.218608 11 C s 29 0.188646 4 C s - 85 -0.161232 10 O py 33 0.159243 4 C s - 84 0.153720 10 O px + 85 -0.161233 10 O py 33 0.159243 4 C s + 84 0.153719 10 O px - Vector 23 Occ=2.000000D+00 E=-8.774418D-01 + Vector 23 Occ=2.000000D+00 E=-8.774417D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.243915 13 O py 20 -0.171294 3 C s - 116 0.153518 13 O py + 112 0.243914 13 O py 20 -0.171294 3 C s + 116 0.153517 13 O py - Vector 24 Occ=2.000000D+00 E=-8.373349D-01 + Vector 24 Occ=2.000000D+00 E=-8.373347D-01 MO Center= -4.9D-02, -5.7D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215800 7 C px 85 -0.204127 10 O py - 48 -0.161979 6 C px 92 0.155912 11 C s + 57 0.215800 7 C px 85 -0.204129 10 O py + 48 -0.161978 6 C px 92 0.155913 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044836D-01 + Vector 25 Occ=2.000000D+00 E=-8.044835D-01 MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187128 13 O py 85 -0.181715 10 O py - 58 -0.180686 7 C py 94 0.165545 11 C py - 101 0.153208 12 C s + 112 -0.187129 13 O py 85 0.181715 10 O py + 58 0.180687 7 C py 94 -0.165545 11 C py + 101 -0.153209 12 C s - Vector 26 Occ=2.000000D+00 E=-7.343303D-01 + Vector 26 Occ=2.000000D+00 E=-7.343305D-01 MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.205059 11 C py 85 -0.197034 10 O py - 13 -0.170234 2 C py 22 0.167344 3 C py + 94 -0.205061 11 C py 85 0.197035 10 O py + 13 0.170234 2 C py 22 -0.167343 3 C py - Vector 27 Occ=2.000000D+00 E=-7.186979D-01 + Vector 27 Occ=2.000000D+00 E=-7.186980D-01 MO Center= -7.8D-01, -3.2D-01, 3.8D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.269893 8 O s 84 0.238293 10 O px - 111 -0.185814 13 O px 66 -0.166640 8 O px - 67 -0.155420 8 O py 88 0.152794 10 O px + 69 0.269893 8 O s 84 0.238295 10 O px + 111 -0.185813 13 O px 66 -0.166642 8 O px + 67 -0.155422 8 O py 88 0.152795 10 O px - Vector 28 Occ=2.000000D+00 E=-6.995068D-01 + Vector 28 Occ=2.000000D+00 E=-6.995066D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.244017 9 O py 103 0.226542 12 C py - 78 -0.209906 9 O s 77 -0.203391 9 O pz - 41 0.183100 5 C pz 101 0.177555 12 C s - 105 0.173659 12 C s 42 -0.166538 5 C s + 76 0.244016 9 O py 103 0.226540 12 C py + 78 -0.209910 9 O s 77 -0.203394 9 O pz + 41 0.183100 5 C pz 101 0.177556 12 C s + 105 0.173658 12 C s 42 -0.166536 5 C s - Vector 29 Occ=2.000000D+00 E=-6.938093D-01 + Vector 29 Occ=2.000000D+00 E=-6.938091D-01 MO Center= 2.4D-01, 7.6D-01, 3.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.287356 13 O pz 103 -0.185308 12 C py - 117 0.186054 13 O pz 78 -0.181659 9 O s - 77 -0.179631 9 O pz + 113 0.287358 13 O pz 103 -0.185313 12 C py + 117 0.186055 13 O pz 78 -0.181656 9 O s + 77 -0.179629 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.749447D-01 + Vector 30 Occ=2.000000D+00 E=-6.749448D-01 MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.200935 10 O px 57 0.178633 7 C px - 111 0.157054 13 O px 67 -0.153454 8 O py - 69 0.153150 8 O s 22 0.150893 3 C py + 84 0.200938 10 O px 57 0.178634 7 C px + 111 0.157053 13 O px 67 -0.153454 8 O py + 69 0.153150 8 O s 22 0.150895 3 C py - Vector 31 Occ=2.000000D+00 E=-6.682714D-01 + Vector 31 Occ=2.000000D+00 E=-6.682712D-01 MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209091 8 O px 111 -0.171727 13 O px - 31 0.170805 4 C py 30 -0.163096 4 C px - 22 0.158688 3 C py 51 -0.155631 6 C s + 66 0.209092 8 O px 111 -0.171728 13 O px + 31 0.170806 4 C py 30 -0.163094 4 C px + 22 0.158686 3 C py 51 -0.155630 6 C s - Vector 32 Occ=2.000000D+00 E=-6.478755D-01 + Vector 32 Occ=2.000000D+00 E=-6.478756D-01 MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.397128 10 O pz 90 0.277115 10 O pz - 95 0.269897 11 C pz 68 0.226210 8 O pz + 86 0.397130 10 O pz 90 0.277116 10 O pz + 95 0.269901 11 C pz 68 0.226212 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360740D-01 + Vector 33 Occ=2.000000D+00 E=-6.360741D-01 MO Center= 2.5D-01, 6.8D-02, -3.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207693 1 C px 12 0.206721 2 C px - 39 0.169360 5 C px 57 -0.151465 7 C px + 3 0.207694 1 C px 12 0.206722 2 C px + 39 0.169359 5 C px 57 -0.151466 7 C px Vector 34 Occ=2.000000D+00 E=-6.258348D-01 MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244661 1 C py 13 0.199989 2 C py - 12 0.190165 2 C px 49 -0.186638 6 C py - 122 0.181092 16 H s 120 -0.156309 15 H s + 4 0.244661 1 C py 13 0.199990 2 C py + 12 0.190164 2 C px 49 -0.186639 6 C py + 122 0.181092 16 H s 120 -0.156308 15 H s Vector 35 Occ=2.000000D+00 E=-5.913438D-01 MO Center= -9.0D-01, -6.3D-02, -6.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287352 10 O px 66 0.263440 8 O px - 88 0.185119 10 O px 93 -0.184237 11 C px - 70 0.168980 8 O px 85 0.166568 10 O py + 84 0.287352 10 O px 66 0.263439 8 O px + 88 0.185119 10 O px 93 -0.184236 11 C px + 70 0.168980 8 O px 85 0.166570 10 O py - Vector 36 Occ=2.000000D+00 E=-5.854594D-01 + Vector 36 Occ=2.000000D+00 E=-5.854592D-01 MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.296980 9 O pz 41 0.269480 5 C pz - 113 0.254362 13 O pz 104 -0.216259 12 C pz - 117 0.190765 13 O pz 81 0.179594 9 O pz + 77 0.296981 9 O pz 41 0.269482 5 C pz + 113 0.254363 13 O pz 104 -0.216260 12 C pz + 117 0.190766 13 O pz 81 0.179594 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.767714D-01 + Vector 37 Occ=2.000000D+00 E=-5.767713D-01 MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266567 5 C py 41 0.236408 5 C pz - 130 0.235618 20 H s 22 -0.174249 3 C py + 40 0.266566 5 C py 41 0.236408 5 C pz + 130 0.235617 20 H s 22 -0.174249 3 C py 131 0.171052 20 H s - Vector 38 Occ=2.000000D+00 E=-5.619596D-01 + Vector 38 Occ=2.000000D+00 E=-5.619595D-01 MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301844 13 O px 39 -0.281415 5 C px - 115 0.217045 13 O px 21 -0.197324 3 C px - 30 0.183911 4 C px 43 -0.172226 5 C px - 3 0.163470 1 C px 128 0.164274 19 H s + 111 -0.301844 13 O px 39 0.281415 5 C px + 115 -0.217045 13 O px 21 0.197325 3 C px + 30 -0.183912 4 C px 43 0.172225 5 C px + 3 -0.163473 1 C px 128 -0.164271 19 H s Vector 39 Occ=2.000000D+00 E=-5.386589D-01 MO Center= 6.7D-01, -1.2D+00, -2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.221428 4 C py 22 -0.205659 3 C py - 4 0.189640 1 C py 13 -0.187087 2 C py - 124 0.163534 17 H s + 31 0.221428 4 C py 22 -0.205656 3 C py + 4 0.189639 1 C py 13 -0.187085 2 C py + 124 0.163533 17 H s - Vector 40 Occ=2.000000D+00 E=-5.223894D-01 + Vector 40 Occ=2.000000D+00 E=-5.223893D-01 MO Center= 5.6D-01, -3.3D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.226654 9 O px 30 -0.205719 4 C px 57 -0.203184 7 C px 3 -0.190210 1 C px - 21 0.188926 3 C px 12 0.162626 2 C px + 21 0.188928 3 C px 12 0.162627 2 C px 79 0.160240 9 O px Vector 41 Occ=2.000000D+00 E=-5.195602D-01 MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217496 13 O pz 86 0.197878 10 O pz - 5 -0.180263 1 C pz 117 0.173699 13 O pz - 32 -0.169414 4 C pz 90 0.161179 10 O pz + 113 0.217496 13 O pz 86 0.197880 10 O pz + 5 -0.180262 1 C pz 117 0.173699 13 O pz + 32 -0.169413 4 C pz 90 0.161180 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.872897D-01 + Vector 42 Occ=2.000000D+00 E=-4.872898D-01 MO Center= -1.5D+00, -1.5D-01, 9.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.391707 8 O pz 86 -0.313944 10 O pz - 72 0.300126 8 O pz 90 -0.275016 10 O pz - 111 -0.174555 13 O px 95 0.154469 11 C pz + 68 0.391708 8 O pz 86 -0.313948 10 O pz + 72 0.300127 8 O pz 90 -0.275019 10 O pz + 111 -0.174552 13 O px 95 0.154470 11 C pz 75 0.150228 9 O px - Vector 43 Occ=2.000000D+00 E=-4.716316D-01 + Vector 43 Occ=2.000000D+00 E=-4.716315D-01 MO Center= -5.8D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.312463 9 O px 111 -0.309769 13 O px - 67 -0.296575 8 O py 115 -0.263966 13 O px - 79 0.241113 9 O px 71 -0.213644 8 O py - 86 0.194711 10 O pz 51 -0.172879 6 C s - 90 0.165632 10 O pz + 75 -0.312460 9 O px 111 0.309770 13 O px + 67 0.296578 8 O py 115 0.263966 13 O px + 79 -0.241111 9 O px 71 0.213646 8 O py + 86 -0.194706 10 O pz 51 0.172880 6 C s + 90 -0.165627 10 O pz - Vector 44 Occ=2.000000D+00 E=-4.640377D-01 - MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 + Vector 44 Occ=2.000000D+00 E=-4.640376D-01 + MO Center= -1.3D+00, -3.3D-02, 3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.356091 8 O py 66 -0.271772 8 O px + 67 0.356090 8 O py 66 -0.271769 8 O px 71 0.256875 8 O py 52 -0.243134 6 C px - 75 0.219446 9 O px 85 0.187118 10 O py - 89 0.187791 10 O py 70 -0.185097 8 O px - 48 -0.174185 6 C px 76 -0.172013 9 O py + 75 0.219451 9 O px 85 0.187116 10 O py + 89 0.187790 10 O py 70 -0.185095 8 O px + 48 -0.174186 6 C px 76 -0.172008 9 O py - Vector 45 Occ=2.000000D+00 E=-4.544290D-01 + Vector 45 Occ=2.000000D+00 E=-4.544289D-01 MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.524856 9 O py 80 0.379172 9 O py - 114 0.186170 13 O s 117 0.180944 13 O pz - 113 0.175408 13 O pz 40 0.157733 5 C py - 42 -0.152268 5 C s + 76 0.524857 9 O py 80 0.379173 9 O py + 114 0.186170 13 O s 117 0.180947 13 O pz + 113 0.175410 13 O pz 40 0.157734 5 C py + 42 -0.152269 5 C s Vector 46 Occ=2.000000D+00 E=-3.656861D-01 MO Center= 5.4D-01, -1.5D+00, -6.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321904 6 C pz 54 0.289260 6 C pz + 50 0.321904 6 C pz 54 0.289261 6 C pz 32 -0.283434 4 C pz 36 -0.234365 4 C pz 14 -0.214193 2 C pz 5 0.184305 1 C pz - 18 -0.176366 2 C pz 68 -0.170657 8 O pz + 18 -0.176366 2 C pz 68 -0.170658 8 O pz - Vector 47 Occ=2.000000D+00 E=-3.536133D-01 + Vector 47 Occ=2.000000D+00 E=-3.536135D-01 MO Center= 8.2D-01, -1.5D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -26871,231 +26878,231 @@ aspirin 27 0.252594 3 C pz 14 -0.241082 2 C pz 5 0.228174 1 C pz 63 -0.216607 7 C pz 18 -0.207773 2 C pz 9 0.192545 1 C pz - 113 0.152525 13 O pz + 113 0.152524 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.435136D-02 + Vector 48 Occ=0.000000D+00 E= 7.435128D-02 MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.426145 4 C pz 54 0.377556 6 C pz - 9 -0.311619 1 C pz 63 -0.279743 7 C pz + 36 0.426144 4 C pz 54 0.377559 6 C pz + 9 -0.311618 1 C pz 63 -0.279741 7 C pz 99 0.266572 11 C pz 32 0.263957 4 C pz - 72 -0.264677 8 O pz 95 0.264308 11 C pz - 50 0.217298 6 C pz 68 -0.213495 8 O pz + 72 -0.264679 8 O pz 95 0.264310 11 C pz + 50 0.217298 6 C pz 68 -0.213496 8 O pz - Vector 49 Occ=0.000000D+00 E= 1.277647D-01 + Vector 49 Occ=0.000000D+00 E= 1.277649D-01 MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.501084 1 C pz 18 0.488115 2 C pz - 27 -0.476130 3 C pz 63 -0.456219 7 C pz - 59 -0.302757 7 C pz 5 0.271359 1 C pz + 27 -0.476131 3 C pz 63 -0.456221 7 C pz + 59 -0.302758 7 C pz 5 0.271359 1 C pz 14 0.263618 2 C pz 23 -0.253272 3 C pz - 105 0.151201 12 C s + 105 0.151200 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698365D-01 + Vector 50 Occ=0.000000D+00 E= 1.698366D-01 MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.575424 12 C px 129 0.552171 19 H s - 102 0.482894 12 C px 133 -0.474908 21 H s - 79 -0.449096 9 O px 75 -0.335253 9 O px - 43 0.311609 5 C px 61 -0.283456 7 C px - 15 0.266968 2 C s 51 -0.249333 6 C s + 106 0.575426 12 C px 129 0.552160 19 H s + 102 0.482897 12 C px 133 -0.474922 21 H s + 79 -0.449098 9 O px 75 -0.335254 9 O px + 43 0.311610 5 C px 61 -0.283459 7 C px + 15 0.266968 2 C s 51 -0.249331 6 C s - Vector 51 Occ=0.000000D+00 E= 2.116992D-01 + Vector 51 Occ=0.000000D+00 E= 2.116991D-01 MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.380350 14 H s 87 -0.852570 10 O s - 42 -0.664860 5 C s 129 0.542252 19 H s - 96 0.495103 11 C s 52 0.473780 6 C px - 88 0.449750 10 O px 60 -0.438571 7 C s - 133 0.370547 21 H s 33 -0.333468 4 C s + 119 1.380356 14 H s 87 -0.852574 10 O s + 42 -0.664860 5 C s 129 0.542253 19 H s + 96 0.495104 11 C s 52 0.473779 6 C px + 88 0.449754 10 O px 60 -0.438569 7 C s + 133 0.370544 21 H s 33 -0.333468 4 C s Vector 52 Occ=0.000000D+00 E= 2.200986D-01 MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.594613 11 C pz 36 -0.527974 4 C pz - 95 0.428010 11 C pz 27 0.395065 3 C pz - 18 0.368406 2 C pz 72 -0.364739 8 O pz - 54 -0.332852 6 C pz 68 -0.249045 8 O pz - 32 -0.224528 4 C pz 90 -0.214204 10 O pz + 99 0.594620 11 C pz 36 -0.527976 4 C pz + 95 0.428013 11 C pz 27 0.395065 3 C pz + 18 0.368410 2 C pz 72 -0.364741 8 O pz + 54 -0.332854 6 C pz 68 -0.249047 8 O pz + 32 -0.224529 4 C pz 90 -0.214208 10 O pz Vector 53 Occ=0.000000D+00 E= 2.333349D-01 MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 1.198902 18 H s 33 -1.003886 4 C s - 125 0.964744 17 H s 123 0.911863 16 H s - 24 -0.833503 3 C s 15 -0.603813 2 C s - 42 0.600284 5 C s 121 0.548003 15 H s - 34 -0.497525 4 C px 6 -0.464634 1 C s + 125 0.964746 17 H s 123 0.911864 16 H s + 24 -0.833503 3 C s 15 -0.603814 2 C s + 42 0.600281 5 C s 121 0.548004 15 H s + 34 -0.497524 4 C px 6 -0.464634 1 C s - Vector 54 Occ=0.000000D+00 E= 2.568389D-01 + Vector 54 Occ=0.000000D+00 E= 2.568388D-01 MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.361226 5 C s 133 -1.361367 21 H s - 131 -0.993130 20 H s 129 -0.916844 19 H s - 119 0.583573 14 H s 105 -0.511516 12 C s - 123 -0.463907 16 H s 44 0.366459 5 C py - 16 0.337288 2 C px 114 0.325457 13 O s + 42 2.361226 5 C s 133 -1.361376 21 H s + 131 -0.993128 20 H s 129 -0.916834 19 H s + 119 0.583568 14 H s 105 -0.511519 12 C s + 123 -0.463909 16 H s 44 0.366462 5 C py + 16 0.337292 2 C px 114 0.325457 13 O s Vector 55 Occ=0.000000D+00 E= 2.852996D-01 MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.388629 17 H s 123 -1.363712 16 H s - 24 -1.299627 3 C s 15 0.874740 2 C s - 131 0.872522 20 H s 121 0.854742 15 H s - 26 0.658854 3 C py 16 0.620339 2 C px - 17 0.547520 2 C py 7 0.525276 1 C px + 125 -1.388632 17 H s 123 1.363720 16 H s + 24 1.299632 3 C s 15 -0.874747 2 C s + 131 -0.872510 20 H s 121 -0.854748 15 H s + 26 -0.658854 3 C py 16 -0.620342 2 C px + 17 -0.547524 2 C py 7 -0.525280 1 C px - Vector 56 Occ=0.000000D+00 E= 2.954824D-01 + Vector 56 Occ=0.000000D+00 E= 2.954823D-01 MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.412871 20 H s 45 -1.022694 5 C pz - 127 0.860634 18 H s 33 -0.808166 4 C s - 121 -0.794515 15 H s 129 -0.795306 19 H s - 133 -0.719718 21 H s 6 0.714688 1 C s - 123 0.594100 16 H s 24 0.544242 3 C s + 131 1.412871 20 H s 45 -1.022700 5 C pz + 127 0.860628 18 H s 33 -0.808161 4 C s + 121 -0.794510 15 H s 129 -0.795350 19 H s + 133 -0.719683 21 H s 6 0.714686 1 C s + 123 0.594090 16 H s 24 0.544227 3 C s Vector 57 Occ=0.000000D+00 E= 3.139881D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.914800 18 H s 123 -1.615752 16 H s - 6 1.434540 1 C s 34 -1.347351 4 C px - 16 1.217789 2 C px 33 -0.869347 4 C s - 60 0.715725 7 C s 131 -0.598525 20 H s - 35 0.592078 4 C py 51 -0.585229 6 C s + 127 1.914818 18 H s 123 -1.615759 16 H s + 6 1.434542 1 C s 34 -1.347369 4 C px + 16 1.217811 2 C px 33 -0.869348 4 C s + 60 0.715742 7 C s 131 -0.598507 20 H s + 35 0.592087 4 C py 51 -0.585235 6 C s - Vector 58 Occ=0.000000D+00 E= 3.201943D-01 + Vector 58 Occ=0.000000D+00 E= 3.201944D-01 MO Center= 3.6D-01, 1.3D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.368689 17 H s 26 1.191903 3 C py - 121 -1.130973 15 H s 43 -0.999416 5 C px - 129 -1.002462 19 H s 133 0.957703 21 H s - 7 -0.869346 1 C px 62 0.841161 7 C py - 16 -0.835829 2 C px 15 0.786443 2 C s + 125 1.368667 17 H s 26 1.191875 3 C py + 121 -1.130980 15 H s 43 -0.999422 5 C px + 129 -1.002437 19 H s 133 0.957717 21 H s + 7 -0.869337 1 C px 62 0.841127 7 C py + 16 -0.835783 2 C px 15 0.786456 2 C s - Vector 59 Occ=0.000000D+00 E= 3.308390D-01 + Vector 59 Occ=0.000000D+00 E= 3.308389D-01 MO Center= 4.1D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.397242 15 H s 129 -1.327330 19 H s - 43 -1.123033 5 C px 125 -1.123072 17 H s - 133 1.075712 21 H s 26 -1.050067 3 C py - 7 1.018700 1 C px 60 0.745610 7 C s - 51 -0.696743 6 C s 52 -0.696000 6 C px + 121 1.397250 15 H s 129 -1.327317 19 H s + 43 -1.123029 5 C px 125 -1.123089 17 H s + 133 1.075719 21 H s 26 -1.050084 3 C py + 7 1.018709 1 C px 60 0.745612 7 C s + 51 -0.696754 6 C s 52 -0.696010 6 C px - Vector 60 Occ=0.000000D+00 E= 3.512437D-01 + Vector 60 Occ=0.000000D+00 E= 3.512438D-01 MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.716333 12 C s 44 1.073663 5 C py - 15 -0.902807 2 C s 114 -0.870877 13 O s - 121 0.801782 15 H s 131 -0.600982 20 H s - 8 0.524191 1 C py 35 0.521729 4 C py - 9 -0.504674 1 C pz 60 0.501206 7 C s + 105 1.716320 12 C s 44 1.073653 5 C py + 15 -0.902808 2 C s 114 -0.870869 13 O s + 121 0.801785 15 H s 131 -0.600969 20 H s + 8 0.524190 1 C py 35 0.521727 4 C py + 9 -0.504679 1 C pz 60 0.501189 7 C s - Vector 61 Occ=0.000000D+00 E= 3.717980D-01 + Vector 61 Occ=0.000000D+00 E= 3.717984D-01 MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.664438 7 C py 121 0.663339 15 H s - 8 0.654756 1 C py 54 -0.635958 6 C pz - 114 -0.604890 13 O s 24 0.596434 3 C s - 15 -0.570564 2 C s 35 0.530278 4 C py - 96 -0.498917 11 C s 18 -0.458738 2 C pz + 62 0.664433 7 C py 121 0.663325 15 H s + 8 0.654756 1 C py 54 -0.635955 6 C pz + 114 -0.604897 13 O s 24 0.596433 3 C s + 15 -0.570565 2 C s 35 0.530278 4 C py + 96 -0.498935 11 C s 18 -0.458741 2 C pz Vector 62 Occ=0.000000D+00 E= 4.061795D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.215957 12 C s 42 -1.994437 5 C s - 44 1.630097 5 C py 107 1.487058 12 C py - 45 -1.016994 5 C pz 33 -0.691326 4 C s - 108 -0.685090 12 C pz 96 0.674959 11 C s - 17 -0.527417 2 C py 16 0.425378 2 C px + 105 2.215947 12 C s 42 -1.994452 5 C s + 44 1.630108 5 C py 107 1.487067 12 C py + 45 -1.016984 5 C pz 33 -0.691320 4 C s + 108 -0.685112 12 C pz 96 0.674929 11 C s + 17 -0.527421 2 C py 16 0.425399 2 C px - Vector 63 Occ=0.000000D+00 E= 4.211833D-01 + Vector 63 Occ=0.000000D+00 E= 4.211834D-01 MO Center= 4.3D-01, -1.2D+00, -6.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.868512 7 C s 33 -1.774468 4 C s - 24 1.662923 3 C s 26 1.270512 3 C py - 34 1.142445 4 C px 96 1.092057 11 C s - 51 -1.026465 6 C s 69 -1.005910 8 O s - 15 -0.992311 2 C s 17 -0.952052 2 C py + 60 1.868496 7 C s 33 -1.774467 4 C s + 24 1.662926 3 C s 26 1.270509 3 C py + 34 1.142446 4 C px 96 1.092060 11 C s + 51 -1.026458 6 C s 69 -1.005907 8 O s + 15 -0.992308 2 C s 17 -0.952049 2 C py - Vector 64 Occ=0.000000D+00 E= 4.292473D-01 + Vector 64 Occ=0.000000D+00 E= 4.292474D-01 MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.129556 11 C s 6 1.576584 1 C s - 60 -1.353725 7 C s 52 1.100229 6 C px - 25 0.880758 3 C px 33 -0.846193 4 C s - 87 -0.762145 10 O s 89 0.757357 10 O py - 62 0.733180 7 C py 15 0.699602 2 C s + 96 2.129557 11 C s 6 1.576594 1 C s + 60 -1.353727 7 C s 52 1.100229 6 C px + 25 0.880768 3 C px 33 -0.846208 4 C s + 87 -0.762148 10 O s 89 0.757361 10 O py + 62 0.733189 7 C py 15 0.699609 2 C s Vector 65 Occ=0.000000D+00 E= 4.576171D-01 MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.849715 11 C s 33 1.704028 4 C s - 6 -1.497960 1 C s 69 -1.323626 8 O s - 25 -1.299424 3 C px 97 -1.035728 11 C px - 34 -1.027447 4 C px 17 0.897447 2 C py - 53 -0.865715 6 C py 78 -0.833584 9 O s + 96 1.849744 11 C s 33 1.704021 4 C s + 6 -1.497935 1 C s 69 -1.323640 8 O s + 25 -1.299414 3 C px 97 -1.035742 11 C px + 34 -1.027447 4 C px 17 0.897446 2 C py + 53 -0.865705 6 C py 78 -0.833566 9 O s - Vector 66 Occ=0.000000D+00 E= 4.849969D-01 + Vector 66 Occ=0.000000D+00 E= 4.849967D-01 MO Center= 1.7D-01, 6.8D-01, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.699551 7 C s 78 -1.679438 9 O s - 108 1.645497 12 C pz 96 -1.204426 11 C s - 33 -1.104255 4 C s 105 1.070675 12 C s - 42 1.042662 5 C s 107 -1.039077 12 C py - 8 -0.960864 1 C py 16 0.864778 2 C px + 60 1.699536 7 C s 78 -1.679466 9 O s + 108 1.645525 12 C pz 96 -1.204421 11 C s + 33 -1.104272 4 C s 105 1.070695 12 C s + 42 1.042672 5 C s 107 -1.039084 12 C py + 8 -0.960827 1 C py 16 0.864751 2 C px Vector 67 Occ=0.000000D+00 E= 4.986178D-01 MO Center= 9.6D-01, -1.8D+00, -6.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.674215 2 C s 35 -2.065578 4 C py - 24 -2.011814 3 C s 6 1.490161 1 C s - 97 -1.411789 11 C px 7 1.348418 1 C px - 17 -1.346262 2 C py 52 -1.335490 6 C px - 33 -1.094007 4 C s 69 -0.972052 8 O s + 15 2.674106 2 C s 35 -2.065652 4 C py + 24 -2.012315 3 C s 6 1.489961 1 C s + 97 -1.411592 11 C px 7 1.348660 1 C px + 17 -1.346432 2 C py 52 -1.335410 6 C px + 33 -1.094030 4 C s 69 -0.971949 8 O s Vector 68 Occ=0.000000D+00 E= 4.988549D-01 MO Center= 2.1D-01, 1.0D-02, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.869975 6 C py 8 1.815784 1 C py - 24 1.767241 3 C s 60 -1.614111 7 C s - 108 1.600067 12 C pz 78 -1.251588 9 O s - 114 1.176695 13 O s 51 -1.077936 6 C s - 7 -0.867623 1 C px 34 0.817596 4 C px + 53 1.870220 6 C py 8 1.815963 1 C py + 24 1.766654 3 C s 60 -1.614103 7 C s + 108 1.600020 12 C pz 78 -1.251560 9 O s + 114 1.176603 13 O s 51 -1.078060 6 C s + 7 -0.867240 1 C px 34 0.817501 4 C px Vector 69 Occ=0.000000D+00 E= 5.388629D-01 MO Center= 2.9D-01, 2.3D-01, -3.6D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.596254 7 C s 51 2.256511 6 C s - 17 -1.559967 2 C py 108 1.427201 12 C pz - 98 1.382778 11 C py 6 -1.327295 1 C s - 8 -1.136997 1 C py 116 1.141877 13 O py - 53 -1.079493 6 C py 107 1.053868 12 C py + 60 2.596253 7 C s 51 2.256493 6 C s + 17 -1.559963 2 C py 108 1.427222 12 C pz + 98 1.382775 11 C py 6 -1.327293 1 C s + 8 -1.136989 1 C py 116 1.141879 13 O py + 53 -1.079496 6 C py 107 1.053867 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=269484032 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -27108,13 +27115,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02025869 y = -0.01463449 z = 0.09029919 + x = -0.02025618 y = -0.01463507 z = 0.09029415 moments of inertia (a.u.) ------------------ - 2437.531768223130 71.900526309090 53.636714746721 - 71.900526309090 1555.853338772549 -51.561085618963 - 53.636714746721 -51.561085618963 3616.392066012952 + 2437.529548710923 71.895838829449 53.630390636305 + 71.895838829449 1555.854393952436 -51.562964046122 + 53.630390636305 -51.562964046122 3616.393377495114 Mulliken analysis of the total density -------------------------------------- @@ -27148,24 +27155,24 @@ rate(mb/s): 0.00e+00 0.00e+00 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 94.000000 + 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.779523 0.000000 1.897521 - 1 0 1 0 0.244353 0.000000 1.251524 - 1 0 0 1 -0.908132 0.000000 6.647086 + 1 1 0 0 0.779512 0.000000 1.897734 + 1 0 1 0 0.244355 0.000000 1.251476 + 1 0 0 1 -0.908106 0.000000 6.646667 - 2 2 0 0 -53.228282 0.000000 735.616917 - 2 1 1 0 -7.288532 0.000000 -50.217292 - 2 1 0 1 0.058980 0.000000 -31.202804 - 2 0 2 0 -44.773239 0.000000 1259.559781 - 2 0 1 1 -3.503022 0.000000 13.875268 - 2 0 0 2 -62.369475 0.000000 99.523031 + 2 2 0 0 -53.228337 0.000000 735.618001 + 2 1 1 0 -7.288635 0.000000 -50.215019 + 2 1 0 1 0.058697 0.000000 -31.199693 + 2 0 2 0 -44.773294 0.000000 1259.559168 + 2 0 1 1 -3.503123 0.000000 13.876139 + 2 0 0 2 -62.369411 0.000000 99.522334 Parallel integral file used 514 records with 0 large values Line search: - step= 1.00 grad=-8.8D-07 hess= 4.7D-07 energy= -644.675707 mode=accept + step= 1.00 grad=-8.3D-07 hess= 4.5D-07 energy= -644.675707 mode=accept new step= 1.00 predicted energy= -644.675707 -------- @@ -27180,27 +27187,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32799307 -2.30195446 0.18369161 - 2 C 6.0000 1.97027491 -0.86412276 -0.34458405 - 3 C 6.0000 0.88988182 -2.95241839 0.14363821 - 4 C 6.0000 2.04317651 -2.22863930 -0.12472658 - 5 C 6.0000 0.43383509 3.44782404 -0.29917856 - 6 C 6.0000 -0.42449664 -0.92754482 -0.04106506 - 7 C 6.0000 0.74787129 -0.21996448 -0.29959681 - 8 O 8.0000 -2.77970309 -1.00951831 0.26222707 - 9 O 8.0000 0.47020411 1.86749843 1.52347940 - 10 O 8.0000 -1.88563643 0.96512920 -0.23914242 - 11 C 6.0000 -1.78416684 -0.35660460 0.01540044 - 12 C 6.0000 0.53722166 2.11135942 0.34517882 - 13 O 8.0000 0.75806303 1.13808720 -0.59276228 - 14 H 1.0000 -2.78529757 1.27773823 -0.17300559 - 15 H 1.0000 -1.22949640 -2.84261430 0.38641455 - 16 H 1.0000 2.84585294 -0.28525675 -0.55501318 - 17 H 1.0000 0.93959895 -4.00851641 0.31805102 - 18 H 1.0000 2.99478231 -2.72163286 -0.16086789 - 19 H 1.0000 -0.40682020 3.44806338 -0.97935912 - 20 H 1.0000 0.30251513 4.20668244 0.45488399 - 21 H 1.0000 1.32594059 3.65063398 -0.87657934 + 1 C 6.0000 -0.32799493 -2.30195464 0.18368945 + 2 C 6.0000 1.97027302 -0.86412179 -0.34458627 + 3 C 6.0000 0.88988109 -2.95241668 0.14364245 + 4 C 6.0000 2.04317556 -2.22863716 -0.12472236 + 5 C 6.0000 0.43383239 3.44782193 -0.29917955 + 6 C 6.0000 -0.42449891 -0.92754547 -0.04106972 + 7 C 6.0000 0.74786861 -0.21996508 -0.29960207 + 8 O 8.0000 -2.77970841 -1.00952483 0.26219008 + 9 O 8.0000 0.47023463 1.86749666 1.52347813 + 10 O 8.0000 -1.88563446 0.96513543 -0.23911633 + 11 C 6.0000 -1.78416891 -0.35660541 0.01539225 + 12 C 6.0000 0.53723045 2.11135792 0.34517668 + 13 O 8.0000 0.75805649 1.13808641 -0.59276953 + 14 H 1.0000 -2.78529636 1.27774417 -0.17298009 + 15 H 1.0000 -1.22949742 -2.84261508 0.38641451 + 16 H 1.0000 2.84585078 -0.28525601 -0.55501731 + 17 H 1.0000 0.93959948 -4.00851370 0.31806118 + 18 H 1.0000 2.99478174 -2.72163019 -0.16085940 + 19 H 1.0000 -0.40681400 3.44805032 -0.97937086 + 20 H 1.0000 0.30249424 4.20667846 0.45488178 + 21 H 1.0000 1.32594300 3.65064365 -0.87656876 Atomic Mass ----------- @@ -27210,13 +27217,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.7290947610 + Effective nuclear repulsion energy (a.u.) 786.7291215125 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.8975213070 1.2515236474 6.6470862185 + 1.8977342098 1.2514759594 6.6466668858 NWChem SCF Module ----------------- @@ -27233,8 +27240,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -27251,7 +27258,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The SCF is already converged - Total SCF energy = -644.675706504433 + Total SCF energy = -644.675706502353 NWChem Gradients Module ----------------------- @@ -27268,39 +27275,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.619817 -4.350063 0.347127 0.000010 0.000003 0.000091 - 2 C 3.723280 -1.632955 -0.651169 -0.000008 0.000004 -0.000004 - 3 C 1.681633 -5.579262 0.271437 0.000004 0.000007 -0.000006 - 4 C 3.861044 -4.211518 -0.235699 -0.000007 -0.000008 -0.000024 - 5 C 0.819829 6.515443 -0.565365 -0.000025 0.000020 0.000025 - 6 C -0.802182 -1.752806 -0.077602 -0.000001 0.000010 -0.000027 - 7 C 1.413272 -0.415673 -0.566156 -0.000014 -0.000010 0.000025 - 8 O -5.252877 -1.907713 0.495537 -0.000030 -0.000013 0.000034 - 9 O 0.888557 3.529060 2.878959 0.000000 -0.000029 0.000007 - 10 O -3.563336 1.823830 -0.451914 -0.000006 0.000002 0.000061 - 11 C -3.371586 -0.673885 0.029103 0.000033 0.000022 -0.000030 - 12 C 1.015202 3.989891 0.652293 0.000032 0.000008 -0.000024 - 13 O 1.432531 2.150673 -1.120158 -0.000007 0.000008 0.000003 - 14 H -5.263449 2.414575 -0.326933 -0.000008 -0.000012 -0.000052 - 15 H -2.323411 -5.371762 0.730218 0.000002 -0.000004 -0.000048 - 16 H 5.377882 -0.539057 -1.048823 0.000003 0.000000 0.000021 - 17 H 1.775585 -7.574998 0.601029 0.000004 -0.000001 -0.000005 - 18 H 5.659318 -5.143140 -0.303996 -0.000003 -0.000004 -0.000012 - 19 H -0.768779 6.515895 -1.850720 0.000019 -0.000006 -0.000022 - 20 H 0.571671 7.949477 0.859606 -0.000001 -0.000008 -0.000009 - 21 H 2.505664 6.898698 -1.656495 0.000003 0.000010 -0.000005 + 1 C -0.619821 -4.350064 0.347123 0.000010 0.000003 0.000090 + 2 C 3.723276 -1.632953 -0.651174 -0.000008 0.000004 -0.000004 + 3 C 1.681631 -5.579259 0.271445 0.000004 0.000007 -0.000006 + 4 C 3.861042 -4.211514 -0.235691 -0.000007 -0.000008 -0.000024 + 5 C 0.819824 6.515439 -0.565367 -0.000025 0.000020 0.000025 + 6 C -0.802187 -1.752807 -0.077611 -0.000001 0.000010 -0.000026 + 7 C 1.413267 -0.415674 -0.566166 -0.000014 -0.000011 0.000025 + 8 O -5.252887 -1.907725 0.495467 -0.000030 -0.000013 0.000034 + 9 O 0.888615 3.529057 2.878956 0.000000 -0.000029 0.000007 + 10 O -3.563332 1.823842 -0.451864 -0.000005 0.000002 0.000061 + 11 C -3.371590 -0.673887 0.029087 0.000033 0.000022 -0.000030 + 12 C 1.015218 3.989888 0.652289 0.000032 0.000008 -0.000023 + 13 O 1.432519 2.150671 -1.120172 -0.000007 0.000008 0.000002 + 14 H -5.263447 2.414586 -0.326885 -0.000008 -0.000012 -0.000052 + 15 H -2.323413 -5.371764 0.730218 0.000002 -0.000004 -0.000047 + 16 H 5.377878 -0.539056 -1.048831 0.000003 0.000000 0.000020 + 17 H 1.775586 -7.574993 0.601048 0.000004 -0.000001 -0.000005 + 18 H 5.659317 -5.143135 -0.303980 -0.000003 -0.000004 -0.000012 + 19 H -0.768767 6.515870 -1.850743 0.000019 -0.000006 -0.000022 + 20 H 0.571631 7.949470 0.859602 -0.000001 -0.000008 -0.000009 + 21 H 2.505669 6.898716 -1.656475 0.000003 0.000010 -0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.10 | 15.16 | + | CPU | 0.07 | 13.26 | ---------------------------------------- - | WALL | 0.09 | 15.16 | + | WALL | 0.07 | 13.27 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -644.67570650 -4.0D-07 0.00004 0.00001 0.00071 0.00306 1776.7 +@ 18 -644.67570650 -3.9D-07 0.00004 0.00001 0.00067 0.00291 803.3 ok ok ok @@ -27331,80 +27338,80 @@ rate(mb/s): 0.00e+00 0.00e+00 17 Stretch 8 11 1.21586 0.00004 18 Stretch 9 12 1.20514 0.00001 19 Stretch 10 11 1.34984 -0.00001 - 20 Stretch 10 14 0.95472 -0.00000 - 21 Stretch 12 13 1.36958 -0.00003 - 22 Bend 1 3 4 119.52015 0.00000 - 23 Bend 1 3 17 120.02049 0.00000 - 24 Bend 1 6 7 118.13916 -0.00001 - 25 Bend 1 6 11 116.00340 -0.00001 - 26 Bend 2 4 3 120.07431 0.00000 - 27 Bend 2 4 18 119.64624 -0.00000 - 28 Bend 2 7 6 120.88576 -0.00000 - 29 Bend 2 7 13 116.23730 -0.00002 - 30 Bend 3 1 6 121.32635 0.00000 - 31 Bend 3 1 15 120.67259 -0.00000 - 32 Bend 3 4 18 120.27931 -0.00000 - 33 Bend 4 2 7 120.05159 0.00001 + 20 Stretch 10 14 0.95472 0.00000 + 21 Stretch 12 13 1.36959 -0.00003 + 22 Bend 1 3 4 119.52016 0.00000 + 23 Bend 1 3 17 120.02048 0.00000 + 24 Bend 1 6 7 118.13917 -0.00001 + 25 Bend 1 6 11 116.00343 -0.00001 + 26 Bend 2 4 3 120.07432 0.00000 + 27 Bend 2 4 18 119.64626 -0.00000 + 28 Bend 2 7 6 120.88580 -0.00000 + 29 Bend 2 7 13 116.23740 -0.00002 + 30 Bend 3 1 6 121.32632 0.00000 + 31 Bend 3 1 15 120.67257 -0.00000 + 32 Bend 3 4 18 120.27928 -0.00000 + 33 Bend 4 2 7 120.05155 0.00001 34 Bend 4 2 16 121.41635 -0.00001 35 Bend 4 3 17 120.45933 -0.00000 - 36 Bend 5 12 9 126.98186 0.00001 - 37 Bend 5 12 13 110.67566 0.00000 - 38 Bend 6 1 15 118.00081 -0.00000 - 39 Bend 6 7 13 122.79456 0.00002 - 40 Bend 6 11 8 123.66923 -0.00000 - 41 Bend 6 11 10 116.15919 0.00001 - 42 Bend 7 2 16 118.53169 -0.00000 - 43 Bend 7 6 11 125.85714 0.00002 - 44 Bend 7 13 12 123.29337 0.00000 + 36 Bend 5 12 9 126.98191 0.00001 + 37 Bend 5 12 13 110.67557 0.00000 + 38 Bend 6 1 15 118.00086 -0.00000 + 39 Bend 6 7 13 122.79442 0.00002 + 40 Bend 6 11 8 123.66919 -0.00000 + 41 Bend 6 11 10 116.15923 0.00001 + 42 Bend 7 2 16 118.53173 -0.00000 + 43 Bend 7 6 11 125.85711 0.00002 + 44 Bend 7 13 12 123.29323 0.00000 45 Bend 8 11 10 120.16873 -0.00001 - 46 Bend 9 12 13 122.32736 -0.00002 - 47 Bend 11 10 14 112.23406 -0.00000 - 48 Bend 12 5 19 109.07164 0.00000 - 49 Bend 12 5 20 109.75693 0.00000 - 50 Bend 12 5 21 110.02110 0.00000 - 51 Bend 19 5 20 110.19306 0.00000 - 52 Bend 19 5 21 107.77669 -0.00001 - 53 Bend 20 5 21 109.99133 -0.00000 + 46 Bend 9 12 13 122.32739 -0.00002 + 47 Bend 11 10 14 112.23408 -0.00000 + 48 Bend 12 5 19 109.07166 0.00000 + 49 Bend 12 5 20 109.75701 0.00000 + 50 Bend 12 5 21 110.02098 0.00000 + 51 Bend 19 5 20 110.19314 0.00000 + 52 Bend 19 5 21 107.77670 -0.00001 + 53 Bend 20 5 21 109.99127 -0.00000 54 Torsion 1 3 4 2 0.26873 0.00000 - 55 Torsion 1 3 4 18 -179.86560 0.00000 - 56 Torsion 1 6 7 2 0.60285 0.00000 - 57 Torsion 1 6 7 13 177.17704 -0.00000 - 58 Torsion 1 6 11 8 1.20986 0.00001 - 59 Torsion 1 6 11 10 -178.17540 0.00001 - 60 Torsion 2 4 3 17 -179.79391 -0.00000 - 61 Torsion 2 7 6 11 -179.19131 0.00001 - 62 Torsion 2 7 13 12 -109.74598 -0.00001 - 63 Torsion 3 1 6 7 -0.44824 -0.00001 - 64 Torsion 3 1 6 11 179.36613 -0.00001 - 65 Torsion 3 4 2 7 -0.11539 -0.00001 - 66 Torsion 3 4 2 16 -179.89233 -0.00000 - 67 Torsion 4 2 7 6 -0.32976 0.00001 - 68 Torsion 4 2 7 13 -177.11941 0.00001 - 69 Torsion 4 3 1 6 0.01876 0.00001 - 70 Torsion 4 3 1 15 179.83359 -0.00001 - 71 Torsion 5 12 13 7 -172.54709 -0.00000 - 72 Torsion 6 1 3 17 -179.91889 0.00001 - 73 Torsion 6 7 2 16 179.45357 0.00000 - 74 Torsion 6 7 13 12 73.53155 -0.00000 - 75 Torsion 6 11 10 14 -179.01666 -0.00003 - 76 Torsion 7 2 4 18 -179.98192 -0.00001 - 77 Torsion 7 6 1 15 179.73214 0.00001 - 78 Torsion 7 6 11 8 -178.99210 0.00000 - 79 Torsion 7 6 11 10 1.62264 0.00000 - 80 Torsion 7 13 12 9 8.77625 -0.00001 - 81 Torsion 8 11 10 14 1.57511 -0.00002 - 82 Torsion 9 12 5 19 -119.80389 -0.00001 - 83 Torsion 9 12 5 20 1.01004 0.00000 - 84 Torsion 9 12 5 21 122.17506 0.00000 - 85 Torsion 11 6 1 15 -0.45349 0.00001 - 86 Torsion 11 6 7 13 -2.61711 -0.00000 - 87 Torsion 13 7 2 16 2.66391 0.00001 - 88 Torsion 13 12 5 19 61.59597 -0.00001 - 89 Torsion 13 12 5 20 -177.59009 -0.00001 - 90 Torsion 13 12 5 21 -56.42507 -0.00001 - 91 Torsion 15 1 3 17 -0.10406 -0.00001 - 92 Torsion 16 2 4 18 0.24114 -0.00000 - 93 Torsion 17 3 4 18 0.07177 -0.00000 + 55 Torsion 1 3 4 18 -179.86554 0.00000 + 56 Torsion 1 6 7 2 0.60278 0.00000 + 57 Torsion 1 6 7 13 177.17705 -0.00000 + 58 Torsion 1 6 11 8 1.20822 0.00000 + 59 Torsion 1 6 11 10 -178.17719 0.00001 + 60 Torsion 2 4 3 17 -179.79384 -0.00000 + 61 Torsion 2 7 6 11 -179.19130 0.00001 + 62 Torsion 2 7 13 12 -109.74496 -0.00001 + 63 Torsion 3 1 6 7 -0.44801 -0.00001 + 64 Torsion 3 1 6 11 179.36630 -0.00001 + 65 Torsion 3 4 2 7 -0.11523 -0.00001 + 66 Torsion 3 4 2 16 -179.89221 -0.00000 + 67 Torsion 4 2 7 6 -0.32988 0.00001 + 68 Torsion 4 2 7 13 -177.11960 0.00001 + 69 Torsion 4 3 1 6 0.01856 0.00001 + 70 Torsion 4 3 1 15 179.83372 -0.00001 + 71 Torsion 5 12 13 7 -172.54703 -0.00000 + 72 Torsion 6 1 3 17 -179.91915 0.00001 + 73 Torsion 6 7 2 16 179.45349 0.00000 + 74 Torsion 6 7 13 12 73.53250 -0.00000 + 75 Torsion 6 11 10 14 -179.01644 -0.00003 + 76 Torsion 7 2 4 18 -179.98181 -0.00001 + 77 Torsion 7 6 1 15 179.73204 0.00001 + 78 Torsion 7 6 11 8 -178.99381 0.00000 + 79 Torsion 7 6 11 10 1.62078 0.00000 + 80 Torsion 7 13 12 9 8.77641 -0.00001 + 81 Torsion 8 11 10 14 1.57519 -0.00002 + 82 Torsion 9 12 5 19 -119.80588 -0.00001 + 83 Torsion 9 12 5 20 1.00821 0.00000 + 84 Torsion 9 12 5 21 122.17312 0.00000 + 85 Torsion 11 6 1 15 -0.45365 0.00001 + 86 Torsion 11 6 7 13 -2.61703 -0.00000 + 87 Torsion 13 7 2 16 2.66377 0.00001 + 88 Torsion 13 12 5 19 61.59408 -0.00001 + 89 Torsion 13 12 5 20 -177.59183 -0.00001 + 90 Torsion 13 12 5 21 -56.42692 -0.00001 + 91 Torsion 15 1 3 17 -0.10398 -0.00001 + 92 Torsion 16 2 4 18 0.24120 -0.00000 + 93 Torsion 17 3 4 18 0.07188 -0.00000 NWChem SCF Module ----------------- @@ -27421,8 +27428,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -27437,7 +27444,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Forming initial guess at 1776.9s + Forming initial guess at 803.6s Loading old vectors from job with title : @@ -27445,7 +27452,7 @@ rate(mb/s): 0.00e+00 0.00e+00 aspirin - Starting SCF solution at 1776.9s + Starting SCF solution at 803.6s @@ -27458,10 +27465,10 @@ aspirin ---------------------------------------------- - Integral file = ./molecule.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 12448 - No. of bits per label = 8 No. of bits per value = 64 + Integral file = /lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.003D+06 #integrals = 2.242D+07 #direct = 0.0% #cached =100.0% @@ -27469,20 +27476,20 @@ aspirin iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -644.6757045717 2.05D-03 2.27D-04 769.8 - 2 -644.6757066020 3.63D-04 6.90D-05 772.3 - 3 -644.6757066079 3.23D-06 1.27D-06 773.5 + 1 -644.6757045535 2.09D-03 2.32D-04 698.8 + 2 -644.6757066042 3.63D-04 6.90D-05 701.1 + 3 -644.6757066101 3.20D-06 1.25D-06 702.3 Final RHF results ------------------ - Total SCF energy = -644.675706607874 - One-electron energy = -2442.261007541884 - Two-electron energy = 1010.847731244633 - Nuclear repulsion energy = 786.737569689377 + Total SCF energy = -644.675706610065 + One-electron energy = -2442.260907474965 + Two-electron energy = 1010.847683154242 + Nuclear repulsion energy = 786.737517710658 - Time for solution = 13.3s + Time for solution = 12.3s Final eigenvalues @@ -27550,45 +27557,45 @@ aspirin ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 14 Occ=2.000000D+00 E=-1.498266D+00 + Vector 14 Occ=2.000000D+00 E=-1.498265D+00 MO Center= -1.4D+00, 5.1D-01, -2.2D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.324601 10 O s 83 0.287189 10 O s - 114 0.228431 13 O s 92 0.206926 11 C s - 65 0.201598 8 O s 69 0.196506 8 O s - 110 0.177884 13 O s + 87 0.324596 10 O s 83 0.287185 10 O s + 114 0.228438 13 O s 92 0.206923 11 C s + 65 0.201596 8 O s 69 0.196504 8 O s + 110 0.177889 13 O s Vector 15 Occ=2.000000D+00 E=-1.487583D+00 MO Center= -1.7D-01, 1.1D+00, 1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 0.337317 13 O s 110 0.280321 13 O s - 78 0.213661 9 O s 74 0.207150 9 O s - 101 0.199797 12 C s 87 -0.197727 10 O s - 83 -0.173403 10 O s + 114 0.337311 13 O s 110 0.280317 13 O s + 78 0.213659 9 O s 74 0.207148 9 O s + 101 0.199795 12 C s 87 -0.197733 10 O s + 83 -0.173409 10 O s Vector 16 Occ=2.000000D+00 E=-1.391652D+00 MO Center= 5.4D-01, 1.5D+00, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -0.371801 9 O s 114 0.372629 13 O s - 74 -0.353125 9 O s 110 0.272145 13 O s - 104 -0.212239 12 C pz 73 0.161661 9 O s + 78 0.371801 9 O s 114 -0.372631 13 O s + 74 0.353125 9 O s 110 -0.272146 13 O s + 104 0.212239 12 C pz 73 -0.161661 9 O s - Vector 17 Occ=2.000000D+00 E=-1.382663D+00 + Vector 17 Occ=2.000000D+00 E=-1.382662D+00 MO Center= -2.3D+00, -1.6D-01, 4.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.395534 8 O s 87 -0.381008 10 O s - 65 0.344509 8 O s 83 -0.301106 10 O s - 94 -0.179697 11 C py 64 -0.159899 8 O s + 69 0.395533 8 O s 87 -0.381010 10 O s + 65 0.344508 8 O s 83 -0.301108 10 O s + 94 -0.179698 11 C py 64 -0.159898 8 O s - Vector 18 Occ=2.000000D+00 E=-1.191590D+00 + Vector 18 Occ=2.000000D+00 E=-1.191589D+00 MO Center= 6.7D-01, -1.4D+00, -7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.202151 6 C s 2 0.183016 1 C s + 47 0.202152 6 C s 2 0.183016 1 C s 56 0.176295 7 C s 11 0.170765 2 C s 29 0.170416 4 C s 20 0.169214 3 C s @@ -27596,228 +27603,228 @@ aspirin MO Center= 5.9D-01, -1.0D+00, -9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.236667 4 C s 47 0.236947 6 C s - 33 -0.159323 4 C s 20 -0.157391 3 C s - 51 0.155283 6 C s + 29 0.236666 4 C s 47 -0.236946 6 C s + 33 0.159323 4 C s 20 0.157392 3 C s + 51 -0.155282 6 C s Vector 20 Occ=2.000000D+00 E=-1.064641D+00 MO Center= 5.8D-01, 8.9D-02, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.200494 1 C s 11 -0.187870 2 C s + 2 0.200494 1 C s 11 -0.187871 2 C s 38 0.181621 5 C s 42 0.174588 5 C s - 56 -0.162547 7 C s + 56 -0.162545 7 C s Vector 21 Occ=2.000000D+00 E=-1.022210D+00 MO Center= 6.0D-01, 1.0D+00, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.269140 5 C s 42 0.267735 5 C s - 20 -0.172036 3 C s + 38 0.269139 5 C s 42 0.267734 5 C s + 20 -0.172037 3 C s - Vector 22 Occ=2.000000D+00 E=-9.258299D-01 + Vector 22 Occ=2.000000D+00 E=-9.258296D-01 MO Center= -2.3D-01, -6.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.218598 11 C s 29 0.188659 4 C s - 85 -0.161247 10 O py 33 0.159257 4 C s - 84 0.153661 10 O px + 92 0.218597 11 C s 29 0.188659 4 C s + 85 -0.161246 10 O py 33 0.159257 4 C s + 84 0.153660 10 O px - Vector 23 Occ=2.000000D+00 E=-8.774362D-01 + Vector 23 Occ=2.000000D+00 E=-8.774360D-01 MO Center= 5.7D-01, -3.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.243886 13 O py 20 -0.171293 3 C s - 116 0.153504 13 O py + 112 0.243885 13 O py 20 -0.171293 3 C s + 116 0.153503 13 O py - Vector 24 Occ=2.000000D+00 E=-8.373258D-01 + Vector 24 Occ=2.000000D+00 E=-8.373255D-01 MO Center= -4.9D-02, -5.7D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.215802 7 C px 85 -0.204178 10 O py - 48 -0.161996 6 C px 92 0.155932 11 C s + 57 0.215801 7 C px 85 -0.204177 10 O py + 48 -0.161997 6 C px 92 0.155932 11 C s - Vector 25 Occ=2.000000D+00 E=-8.044816D-01 + Vector 25 Occ=2.000000D+00 E=-8.044815D-01 MO Center= 1.3D-01, -1.3D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.187134 13 O py 85 -0.181756 10 O py - 58 -0.180696 7 C py 94 0.165555 11 C py - 101 0.153217 12 C s + 112 -0.187133 13 O py 85 0.181758 10 O py + 58 0.180695 7 C py 94 -0.165555 11 C py + 101 -0.153217 12 C s - Vector 26 Occ=2.000000D+00 E=-7.343348D-01 + Vector 26 Occ=2.000000D+00 E=-7.343347D-01 MO Center= -2.9D-02, -7.7D-01, 6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.205066 11 C py 85 -0.197120 10 O py - 13 -0.170208 2 C py 22 0.167353 3 C py + 94 -0.205066 11 C py 85 0.197120 10 O py + 13 0.170207 2 C py 22 -0.167353 3 C py - Vector 27 Occ=2.000000D+00 E=-7.187087D-01 + Vector 27 Occ=2.000000D+00 E=-7.187084D-01 MO Center= -7.8D-01, -3.2D-01, 3.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.269944 8 O s 84 0.238357 10 O px - 111 -0.185824 13 O px 66 -0.166726 8 O px - 67 -0.155394 8 O py 88 0.152839 10 O px + 69 0.269943 8 O s 84 0.238354 10 O px + 111 -0.185824 13 O px 66 -0.166725 8 O px + 67 -0.155393 8 O py 88 0.152838 10 O px - Vector 28 Occ=2.000000D+00 E=-6.995101D-01 + Vector 28 Occ=2.000000D+00 E=-6.995103D-01 MO Center= 4.1D-01, 1.8D+00, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.243887 9 O py 103 0.226343 12 C py - 78 -0.210148 9 O s 77 -0.203662 9 O pz + 76 0.243888 9 O py 103 0.226343 12 C py + 78 -0.210148 9 O s 77 -0.203661 9 O pz 41 0.183063 5 C pz 101 0.177617 12 C s - 105 0.173616 12 C s 42 -0.166404 5 C s + 105 0.173615 12 C s 42 -0.166404 5 C s - Vector 29 Occ=2.000000D+00 E=-6.938036D-01 + Vector 29 Occ=2.000000D+00 E=-6.938035D-01 MO Center= 2.4D-01, 7.6D-01, 3.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.287390 13 O pz 103 -0.185506 12 C py + 113 0.287389 13 O pz 103 -0.185506 12 C py 117 0.186061 13 O pz 78 -0.181409 9 O s - 77 -0.179415 9 O pz + 77 -0.179416 9 O pz - Vector 30 Occ=2.000000D+00 E=-6.749433D-01 + Vector 30 Occ=2.000000D+00 E=-6.749432D-01 MO Center= -2.0D-02, -3.5D-01, 5.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.200821 10 O px 57 0.178635 7 C px - 111 0.157086 13 O px 67 -0.153460 8 O py - 69 0.153137 8 O s 22 0.150833 3 C py + 84 0.200820 10 O px 57 0.178634 7 C px + 111 0.157086 13 O px 67 -0.153462 8 O py + 69 0.153138 8 O s 22 0.150833 3 C py - Vector 31 Occ=2.000000D+00 E=-6.682772D-01 + Vector 31 Occ=2.000000D+00 E=-6.682773D-01 MO Center= 2.8D-01, -5.5D-01, 8.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.209110 8 O px 111 -0.171653 13 O px - 31 0.170760 4 C py 30 -0.163096 4 C px - 22 0.158755 3 C py 51 -0.155665 6 C s + 66 0.209108 8 O px 111 -0.171652 13 O px + 31 0.170760 4 C py 30 -0.163098 4 C px + 22 0.158755 3 C py 51 -0.155666 6 C s - Vector 32 Occ=2.000000D+00 E=-6.478800D-01 + Vector 32 Occ=2.000000D+00 E=-6.478795D-01 MO Center= -1.6D+00, 2.2D-01, -2.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.397140 10 O pz 90 0.277123 10 O pz - 95 0.269855 11 C pz 68 0.226375 8 O pz + 86 0.397139 10 O pz 90 0.277123 10 O pz + 95 0.269853 11 C pz 68 0.226377 8 O pz - Vector 33 Occ=2.000000D+00 E=-6.360833D-01 + Vector 33 Occ=2.000000D+00 E=-6.360832D-01 MO Center= 2.5D-01, 6.9D-02, -3.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.207649 1 C px 12 0.206644 2 C px - 39 0.169387 5 C px 57 -0.151453 7 C px + 3 0.207647 1 C px 12 0.206642 2 C px + 39 0.169389 5 C px 57 -0.151453 7 C px Vector 34 Occ=2.000000D+00 E=-6.258409D-01 MO Center= 6.4D-01, -6.3D-01, -5.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.244642 1 C py 13 0.199964 2 C py - 12 0.190257 2 C px 49 -0.186621 6 C py - 122 0.181122 16 H s 120 -0.156346 15 H s + 4 0.244643 1 C py 13 0.199963 2 C py + 12 0.190258 2 C px 49 -0.186620 6 C py + 122 0.181123 16 H s 120 -0.156347 15 H s - Vector 35 Occ=2.000000D+00 E=-5.913524D-01 + Vector 35 Occ=2.000000D+00 E=-5.913523D-01 MO Center= -9.0D-01, -6.3D-02, -6.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.287376 10 O px 66 0.263407 8 O px - 88 0.185151 10 O px 93 -0.184176 11 C px + 84 0.287375 10 O px 66 0.263406 8 O px + 88 0.185150 10 O px 93 -0.184174 11 C px 70 0.168952 8 O px 85 0.166519 10 O py - Vector 36 Occ=2.000000D+00 E=-5.854602D-01 + Vector 36 Occ=2.000000D+00 E=-5.854604D-01 MO Center= 5.4D-01, 1.9D+00, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.296983 9 O pz 41 0.269366 5 C pz - 113 0.254459 13 O pz 104 -0.216275 12 C pz - 117 0.190840 13 O pz 81 0.179600 9 O pz + 77 0.296981 9 O pz 41 0.269369 5 C pz + 113 0.254457 13 O pz 104 -0.216273 12 C pz + 117 0.190839 13 O pz 81 0.179599 9 O pz - Vector 37 Occ=2.000000D+00 E=-5.767586D-01 + Vector 37 Occ=2.000000D+00 E=-5.767589D-01 MO Center= 2.9D-01, 1.8D+00, -7.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.266556 5 C py 41 0.236522 5 C pz - 130 0.235706 20 H s 22 -0.174240 3 C py - 131 0.171133 20 H s + 40 0.266556 5 C py 41 0.236518 5 C pz + 130 0.235704 20 H s 22 -0.174241 3 C py + 131 0.171131 20 H s - Vector 38 Occ=2.000000D+00 E=-5.619613D-01 + Vector 38 Occ=2.000000D+00 E=-5.619610D-01 MO Center= 7.4D-01, 9.6D-01, -3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 0.301871 13 O px 39 -0.281420 5 C px - 115 0.217066 13 O px 21 -0.197335 3 C px - 30 0.183912 4 C px 43 -0.172238 5 C px - 128 0.164361 19 H s 3 0.163485 1 C px + 111 -0.301870 13 O px 39 0.281420 5 C px + 115 -0.217066 13 O px 21 0.197335 3 C px + 30 -0.183912 4 C px 43 0.172239 5 C px + 128 -0.164362 19 H s 3 -0.163484 1 C px Vector 39 Occ=2.000000D+00 E=-5.386600D-01 MO Center= 6.7D-01, -1.2D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.221412 4 C py 22 -0.205623 3 C py - 4 0.189639 1 C py 13 -0.187053 2 C py + 4 0.189641 1 C py 13 -0.187052 2 C py 124 0.163517 17 H s Vector 40 Occ=2.000000D+00 E=-5.223921D-01 MO Center= 5.6D-01, -3.4D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.226657 9 O px 30 -0.205731 4 C px - 57 -0.203163 7 C px 3 -0.190199 1 C px - 21 0.189041 3 C px 12 0.162665 2 C px + 75 0.226658 9 O px 30 -0.205731 4 C px + 57 -0.203162 7 C px 3 -0.190199 1 C px + 21 0.189042 3 C px 12 0.162665 2 C px 79 0.160255 9 O px Vector 41 Occ=2.000000D+00 E=-5.195636D-01 - MO Center= 3.7D-01, -7.6D-01, -9.3D-02, r^2= 5.6D+00 + MO Center= 3.7D-01, -7.6D-01, -9.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 0.217452 13 O pz 86 0.197917 10 O pz - 5 -0.180249 1 C pz 117 0.173652 13 O pz + 113 0.217451 13 O pz 86 0.197917 10 O pz + 5 -0.180250 1 C pz 117 0.173651 13 O pz 32 -0.169394 4 C pz 90 0.161206 10 O pz - Vector 42 Occ=2.000000D+00 E=-4.873081D-01 + Vector 42 Occ=2.000000D+00 E=-4.873079D-01 MO Center= -1.5D+00, -1.5D-01, 9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.391697 8 O pz 86 -0.313924 10 O pz - 72 0.300114 8 O pz 90 -0.274995 10 O pz - 111 -0.174553 13 O px 95 0.154445 11 C pz - 75 0.150072 9 O px + 68 0.391696 8 O pz 86 -0.313923 10 O pz + 72 0.300114 8 O pz 90 -0.274994 10 O pz + 111 -0.174554 13 O px 95 0.154444 11 C pz + 75 0.150070 9 O px - Vector 43 Occ=2.000000D+00 E=-4.716431D-01 + Vector 43 Occ=2.000000D+00 E=-4.716432D-01 MO Center= -5.8D-01, 4.8D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.312571 9 O px 111 -0.309857 13 O px - 67 -0.296381 8 O py 115 -0.264035 13 O px - 79 0.241193 9 O px 71 -0.213502 8 O py - 86 0.194698 10 O pz 51 -0.172832 6 C s - 90 0.165617 10 O pz + 75 -0.312575 9 O px 111 0.309861 13 O px + 67 0.296372 8 O py 115 0.264038 13 O px + 79 -0.241196 9 O px 71 0.213496 8 O py + 86 -0.194700 10 O pz 51 0.172829 6 C s + 90 -0.165618 10 O pz Vector 44 Occ=2.000000D+00 E=-4.640503D-01 MO Center= -1.3D+00, -3.4D-02, 3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.356318 8 O py 66 -0.271835 8 O px - 71 0.257040 8 O py 52 -0.243153 6 C px - 75 0.219323 9 O px 85 0.187177 10 O py - 89 0.187858 10 O py 70 -0.185136 8 O px - 48 -0.174240 6 C px 76 -0.171821 9 O py + 67 0.356323 8 O py 66 -0.271839 8 O px + 71 0.257044 8 O py 52 -0.243152 6 C px + 75 0.219315 9 O px 85 0.187179 10 O py + 89 0.187860 10 O py 70 -0.185139 8 O px + 48 -0.174241 6 C px 76 -0.171826 9 O py - Vector 45 Occ=2.000000D+00 E=-4.544308D-01 + Vector 45 Occ=2.000000D+00 E=-4.544311D-01 MO Center= 2.8D-01, 1.6D+00, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.524904 9 O py 80 0.379214 9 O py + 76 0.524902 9 O py 80 0.379212 9 O py 114 0.186185 13 O s 117 0.180957 13 O pz - 113 0.175400 13 O pz 40 0.157755 5 C py - 42 -0.152275 5 C s + 113 0.175399 13 O pz 40 0.157755 5 C py + 42 -0.152274 5 C s - Vector 46 Occ=2.000000D+00 E=-3.656889D-01 + Vector 46 Occ=2.000000D+00 E=-3.656888D-01 MO Center= 5.4D-01, -1.5D+00, -6.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.321897 6 C pz 54 0.289242 6 C pz - 32 -0.283436 4 C pz 36 -0.234364 4 C pz - 14 -0.214267 2 C pz 5 0.184355 1 C pz + 50 0.321898 6 C pz 54 0.289242 6 C pz + 32 -0.283437 4 C pz 36 -0.234365 4 C pz + 14 -0.214266 2 C pz 5 0.184354 1 C pz 18 -0.176427 2 C pz 68 -0.170632 8 O pz Vector 47 Occ=2.000000D+00 E=-3.536105D-01 @@ -27825,234 +27832,234 @@ aspirin Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.295805 3 C pz 59 -0.294431 7 C pz - 27 0.252628 3 C pz 14 -0.241026 2 C pz - 5 0.228124 1 C pz 63 -0.216629 7 C pz - 18 -0.207731 2 C pz 9 0.192503 1 C pz + 27 0.252628 3 C pz 14 -0.241027 2 C pz + 5 0.228125 1 C pz 63 -0.216628 7 C pz + 18 -0.207732 2 C pz 9 0.192503 1 C pz 113 0.152558 13 O pz - Vector 48 Occ=0.000000D+00 E= 7.435037D-02 + Vector 48 Occ=0.000000D+00 E= 7.435040D-02 MO Center= -8.5D-02, -1.2D+00, -3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.426154 4 C pz 54 0.377568 6 C pz - 9 -0.311595 1 C pz 63 -0.279787 7 C pz + 36 0.426154 4 C pz 54 0.377567 6 C pz + 9 -0.311594 1 C pz 63 -0.279789 7 C pz 99 0.266565 11 C pz 32 0.263971 4 C pz - 72 -0.264670 8 O pz 95 0.264291 11 C pz - 50 0.217304 6 C pz 68 -0.213485 8 O pz + 72 -0.264669 8 O pz 95 0.264291 11 C pz + 50 0.217304 6 C pz 68 -0.213484 8 O pz Vector 49 Occ=0.000000D+00 E= 1.277622D-01 MO Center= 8.0D-01, -1.4D+00, -5.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.501062 1 C pz 18 0.488107 2 C pz - 27 -0.476146 3 C pz 63 -0.456238 7 C pz + 9 0.501060 1 C pz 18 0.488106 2 C pz + 27 -0.476145 3 C pz 63 -0.456237 7 C pz 59 -0.302769 7 C pz 5 0.271363 1 C pz 14 0.263622 2 C pz 23 -0.253288 3 C pz - 105 0.151220 12 C s + 105 0.151223 12 C s - Vector 50 Occ=0.000000D+00 E= 1.698412D-01 + Vector 50 Occ=0.000000D+00 E= 1.698409D-01 MO Center= 5.1D-01, 2.1D+00, 3.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.575429 12 C px 129 0.552330 19 H s - 102 0.482904 12 C px 133 -0.474673 21 H s + 106 0.575430 12 C px 129 0.552336 19 H s + 102 0.482904 12 C px 133 -0.474665 21 H s 79 -0.449105 9 O px 75 -0.335253 9 O px - 43 0.311550 5 C px 61 -0.283472 7 C px - 15 0.267007 2 C s 51 -0.249388 6 C s + 43 0.311548 5 C px 61 -0.283473 7 C px + 15 0.267008 2 C s 51 -0.249386 6 C s - Vector 51 Occ=0.000000D+00 E= 2.116784D-01 + Vector 51 Occ=0.000000D+00 E= 2.116782D-01 MO Center= -2.2D+00, 1.2D+00, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 1.380621 14 H s 87 -0.852696 10 O s - 42 -0.665121 5 C s 129 0.542624 19 H s - 96 0.495149 11 C s 52 0.473928 6 C px - 88 0.449805 10 O px 60 -0.438458 7 C s - 133 0.370368 21 H s 33 -0.333146 4 C s + 119 1.380625 14 H s 87 -0.852697 10 O s + 42 -0.665117 5 C s 129 0.542618 19 H s + 96 0.495151 11 C s 52 0.473932 6 C px + 88 0.449806 10 O px 60 -0.438461 7 C s + 133 0.370364 21 H s 33 -0.333143 4 C s - Vector 52 Occ=0.000000D+00 E= 2.200983D-01 + Vector 52 Occ=0.000000D+00 E= 2.200984D-01 MO Center= -4.8D-01, -1.1D+00, -1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 0.594723 11 C pz 36 -0.528045 4 C pz - 95 0.428009 11 C pz 27 0.395072 3 C pz - 18 0.368599 2 C pz 72 -0.364770 8 O pz - 54 -0.333100 6 C pz 68 -0.249072 8 O pz - 32 -0.224565 4 C pz 90 -0.214291 10 O pz + 99 0.594723 11 C pz 36 -0.528047 4 C pz + 95 0.428008 11 C pz 27 0.395073 3 C pz + 18 0.368601 2 C pz 72 -0.364770 8 O pz + 54 -0.333104 6 C pz 68 -0.249072 8 O pz + 32 -0.224566 4 C pz 90 -0.214291 10 O pz Vector 53 Occ=0.000000D+00 E= 2.333322D-01 MO Center= 1.6D+00, -1.8D+00, -9.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.198963 18 H s 33 -1.003958 4 C s - 125 0.964885 17 H s 123 0.911926 16 H s - 24 -0.833624 3 C s 15 -0.603798 2 C s - 42 0.600070 5 C s 121 0.548154 15 H s - 34 -0.497580 4 C px 6 -0.464666 1 C s + 127 1.198964 18 H s 33 -1.003959 4 C s + 125 0.964887 17 H s 123 0.911928 16 H s + 24 -0.833626 3 C s 15 -0.603799 2 C s + 42 0.600063 5 C s 121 0.548154 15 H s + 34 -0.497582 4 C px 6 -0.464666 1 C s - Vector 54 Occ=0.000000D+00 E= 2.568646D-01 + Vector 54 Occ=0.000000D+00 E= 2.568644D-01 MO Center= 3.4D-01, 3.2D+00, -4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 2.361281 5 C s 133 -1.361143 21 H s - 131 -0.993646 20 H s 129 -0.916632 19 H s - 119 0.583532 14 H s 105 -0.511494 12 C s - 123 -0.463774 16 H s 44 0.366599 5 C py - 16 0.337198 2 C px 114 0.325549 13 O s + 42 2.361285 5 C s 133 -1.361141 21 H s + 131 -0.993644 20 H s 129 -0.916643 19 H s + 119 0.583525 14 H s 105 -0.511495 12 C s + 123 -0.463775 16 H s 44 0.366595 5 C py + 16 0.337200 2 C px 114 0.325550 13 O s Vector 55 Occ=0.000000D+00 E= 2.852985D-01 MO Center= 1.1D+00, -1.2D+00, 3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.388559 17 H s 123 -1.363817 16 H s - 24 -1.299678 3 C s 15 0.874730 2 C s - 131 0.871957 20 H s 121 0.855181 15 H s - 26 0.658776 3 C py 16 0.620405 2 C px - 17 0.547592 2 C py 7 0.525558 1 C px + 125 -1.388555 17 H s 123 1.363814 16 H s + 24 1.299674 3 C s 15 -0.874725 2 C s + 131 -0.871970 20 H s 121 -0.855173 15 H s + 26 -0.658774 3 C py 16 -0.620406 2 C px + 17 -0.547589 2 C py 7 -0.525553 1 C px Vector 56 Occ=0.000000D+00 E= 2.954869D-01 MO Center= 5.9D-01, 1.6D+00, -4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 1.412842 20 H s 45 -1.022797 5 C pz - 127 0.860699 18 H s 33 -0.808012 4 C s - 121 -0.794309 15 H s 129 -0.794543 19 H s - 133 -0.720995 21 H s 6 0.714639 1 C s - 123 0.593610 16 H s 24 0.543786 3 C s + 131 1.412837 20 H s 45 -1.022793 5 C pz + 127 0.860706 18 H s 33 -0.808019 4 C s + 121 -0.794316 15 H s 129 -0.794526 19 H s + 133 -0.721004 21 H s 6 0.714644 1 C s + 123 0.593618 16 H s 24 0.543795 3 C s - Vector 57 Occ=0.000000D+00 E= 3.139867D-01 + Vector 57 Occ=0.000000D+00 E= 3.139866D-01 MO Center= 2.4D+00, -1.3D+00, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 1.914463 18 H s 123 -1.616017 16 H s - 6 1.434469 1 C s 34 -1.347084 4 C px - 16 1.217728 2 C px 33 -0.869279 4 C s - 60 0.715579 7 C s 131 -0.598610 20 H s - 35 0.591933 4 C py 51 -0.585421 6 C s + 127 1.914463 18 H s 123 -1.616020 16 H s + 6 1.434469 1 C s 34 -1.347087 4 C px + 16 1.217729 2 C px 33 -0.869276 4 C s + 60 0.715580 7 C s 131 -0.598611 20 H s + 35 0.591933 4 C py 51 -0.585426 6 C s - Vector 58 Occ=0.000000D+00 E= 3.201959D-01 + Vector 58 Occ=0.000000D+00 E= 3.201957D-01 MO Center= 3.6D-01, 1.2D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 1.370230 17 H s 26 1.193463 3 C py - 121 -1.132058 15 H s 43 -0.998246 5 C px - 129 -1.001585 19 H s 133 0.956301 21 H s - 7 -0.870483 1 C px 62 0.842360 7 C py - 16 -0.837390 2 C px 15 0.786436 2 C s + 125 1.370222 17 H s 26 1.193454 3 C py + 121 -1.132042 15 H s 43 -0.998254 5 C px + 129 -1.001601 19 H s 133 0.956312 21 H s + 7 -0.870472 1 C px 62 0.842357 7 C py + 16 -0.837380 2 C px 15 0.786437 2 C s - Vector 59 Occ=0.000000D+00 E= 3.308522D-01 + Vector 59 Occ=0.000000D+00 E= 3.308524D-01 MO Center= 4.0D-02, 5.9D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 1.396131 15 H s 129 -1.328958 19 H s - 43 -1.124217 5 C px 125 -1.121397 17 H s - 133 1.076339 21 H s 26 -1.048354 3 C py - 7 1.017680 1 C px 60 0.744660 7 C s - 51 -0.695826 6 C s 52 -0.695218 6 C px + 121 1.396136 15 H s 129 -1.328955 19 H s + 43 -1.124209 5 C px 125 -1.121399 17 H s + 133 1.076327 21 H s 26 -1.048355 3 C py + 7 1.017684 1 C px 60 0.744658 7 C s + 51 -0.695825 6 C s 52 -0.695214 6 C px - Vector 60 Occ=0.000000D+00 E= 3.512452D-01 + Vector 60 Occ=0.000000D+00 E= 3.512454D-01 MO Center= 3.4D-01, 4.1D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.716570 12 C s 44 1.073667 5 C py - 15 -0.902726 2 C s 114 -0.870764 13 O s - 121 0.802053 15 H s 131 -0.601354 20 H s - 8 0.524153 1 C py 35 0.521890 4 C py - 9 -0.504878 1 C pz 60 0.501757 7 C s + 105 1.716575 12 C s 44 1.073666 5 C py + 15 -0.902734 2 C s 114 -0.870759 13 O s + 121 0.802079 15 H s 131 -0.601360 20 H s + 8 0.524157 1 C py 35 0.521897 4 C py + 9 -0.504889 1 C pz 60 0.501786 7 C s - Vector 61 Occ=0.000000D+00 E= 3.717809D-01 + Vector 61 Occ=0.000000D+00 E= 3.717806D-01 MO Center= 3.8D-01, -9.6D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.664848 7 C py 121 0.662986 15 H s - 8 0.654734 1 C py 54 -0.635775 6 C pz - 114 -0.604980 13 O s 24 0.596007 3 C s - 15 -0.570197 2 C s 35 0.530183 4 C py - 96 -0.499311 11 C s 18 -0.458781 2 C pz + 62 0.664862 7 C py 121 0.662982 15 H s + 8 0.654737 1 C py 54 -0.635767 6 C pz + 114 -0.604984 13 O s 24 0.595988 3 C s + 15 -0.570185 2 C s 35 0.530181 4 C py + 96 -0.499330 11 C s 18 -0.458782 2 C pz - Vector 62 Occ=0.000000D+00 E= 4.061982D-01 + Vector 62 Occ=0.000000D+00 E= 4.061984D-01 MO Center= 4.3D-01, 2.3D+00, -2.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 2.216240 12 C s 42 -1.995273 5 C s - 44 1.630482 5 C py 107 1.487512 12 C py - 45 -1.017133 5 C pz 33 -0.690199 4 C s - 108 -0.685704 12 C pz 96 0.673151 11 C s - 17 -0.527001 2 C py 16 0.424947 2 C px + 105 2.216255 12 C s 42 -1.995282 5 C s + 44 1.630490 5 C py 107 1.487523 12 C py + 45 -1.017141 5 C pz 33 -0.690158 4 C s + 108 -0.685695 12 C pz 96 0.673126 11 C s + 17 -0.526979 2 C py 16 0.424923 2 C px Vector 63 Occ=0.000000D+00 E= 4.211803D-01 MO Center= 4.3D-01, -1.2D+00, -6.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.867719 7 C s 33 -1.775309 4 C s - 24 1.662920 3 C s 26 1.270308 3 C py - 34 1.142917 4 C px 96 1.093669 11 C s - 51 -1.026697 6 C s 69 -1.006116 8 O s - 15 -0.992015 2 C s 17 -0.952609 2 C py + 60 1.867730 7 C s 33 -1.775337 4 C s + 24 1.662922 3 C s 26 1.270310 3 C py + 34 1.142930 4 C px 96 1.093674 11 C s + 51 -1.026703 6 C s 69 -1.006110 8 O s + 15 -0.992018 2 C s 17 -0.952629 2 C py - Vector 64 Occ=0.000000D+00 E= 4.292363D-01 + Vector 64 Occ=0.000000D+00 E= 4.292361D-01 MO Center= -7.6D-01, -3.2D-01, 5.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.129512 11 C s 6 1.575980 1 C s - 60 -1.354928 7 C s 52 1.100552 6 C px - 25 0.880113 3 C px 33 -0.844914 4 C s - 87 -0.762187 10 O s 89 0.757343 10 O py - 62 0.733315 7 C py 15 0.700903 2 C s + 96 2.129514 11 C s 6 1.575974 1 C s + 60 -1.354941 7 C s 52 1.100555 6 C px + 25 0.880102 3 C px 33 -0.844901 4 C s + 87 -0.762185 10 O s 89 0.757342 10 O py + 62 0.733314 7 C py 15 0.700915 2 C s Vector 65 Occ=0.000000D+00 E= 4.576111D-01 MO Center= -3.9D-01, -9.6D-01, 1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 1.848762 11 C s 33 1.703670 4 C s - 6 -1.498282 1 C s 69 -1.323680 8 O s + 96 1.848744 11 C s 33 1.703653 4 C s + 6 -1.498286 1 C s 69 -1.323680 8 O s 25 -1.299629 3 C px 97 -1.035849 11 C px - 34 -1.027446 4 C px 17 0.897024 2 C py - 53 -0.865795 6 C py 78 -0.833961 9 O s + 34 -1.027437 4 C px 17 0.897013 2 C py + 53 -0.865791 6 C py 78 -0.833976 9 O s - Vector 66 Occ=0.000000D+00 E= 4.849769D-01 + Vector 66 Occ=0.000000D+00 E= 4.849767D-01 MO Center= 1.7D-01, 6.7D-01, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.700622 7 C s 78 -1.678110 9 O s - 108 1.643979 12 C pz 96 -1.205212 11 C s - 33 -1.105639 4 C s 105 1.070056 12 C s - 42 1.042050 5 C s 107 -1.038682 12 C py - 8 -0.961482 1 C py 53 -0.869038 6 C py + 60 1.700616 7 C s 78 -1.678107 9 O s + 108 1.643979 12 C pz 96 -1.205227 11 C s + 33 -1.105658 4 C s 105 1.070047 12 C s + 42 1.042046 5 C s 107 -1.038675 12 C py + 8 -0.961473 1 C py 53 -0.869030 6 C py - Vector 67 Occ=0.000000D+00 E= 4.986149D-01 + Vector 67 Occ=0.000000D+00 E= 4.986150D-01 MO Center= 9.4D-01, -1.7D+00, -6.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.681087 2 C s 35 -2.059882 4 C py - 24 -1.978957 3 C s 6 1.505271 1 C s - 97 -1.426293 11 C px 52 -1.339616 6 C px - 7 1.332213 1 C px 17 -1.333610 2 C py - 33 -1.090500 4 C s 69 -0.980036 8 O s + 15 2.680829 2 C s 35 -2.060105 4 C py + 24 -1.980228 3 C s 6 1.504723 1 C s + 97 -1.425771 11 C px 7 1.332842 1 C px + 17 -1.334092 2 C py 52 -1.339457 6 C px + 33 -1.090620 4 C s 69 -0.979765 8 O s - Vector 68 Occ=0.000000D+00 E= 4.988647D-01 - MO Center= 2.2D-01, 8.0D-03, 2.3D-01, r^2= 8.4D+00 + Vector 68 Occ=0.000000D+00 E= 4.988648D-01 + MO Center= 2.2D-01, 8.2D-03, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.855611 6 C py 8 1.805198 1 C py - 24 1.803564 3 C s 60 -1.616118 7 C s - 108 1.602409 12 C pz 78 -1.252912 9 O s - 114 1.182285 13 O s 51 -1.071435 6 C s - 7 -0.891523 1 C px 34 0.823249 4 C px + 53 1.856171 6 C py 8 1.805606 1 C py + 24 1.802163 3 C s 60 -1.616038 7 C s + 108 1.602355 12 C pz 78 -1.252902 9 O s + 114 1.182063 13 O s 51 -1.071703 6 C s + 7 -0.890576 1 C px 34 0.823051 4 C px Vector 69 Occ=0.000000D+00 E= 5.388707D-01 MO Center= 2.9D-01, 2.3D-01, -3.6D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.595857 7 C s 51 2.256083 6 C s - 17 -1.559474 2 C py 108 1.428024 12 C pz - 98 1.382545 11 C py 6 -1.326888 1 C s - 8 -1.136848 1 C py 116 1.142056 13 O py - 53 -1.079225 6 C py 107 1.053881 12 C py + 60 2.595856 7 C s 51 2.256068 6 C s + 17 -1.559463 2 C py 108 1.428028 12 C pz + 98 1.382537 11 C py 6 -1.326885 1 C s + 8 -1.136856 1 C py 116 1.142066 13 O py + 53 -1.079243 6 C py 107 1.053881 12 C py ------------------------------------------------------------ -EAF file 0: "./molecule.aoints.0" size=269484032 bytes +EAF file 0: "/lustre/scratch/tmp/pbs.5855079.nova/nwch_aspirin-5855079.nova/molecule.aoints.0" size=269484032 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- @@ -28065,13 +28072,13 @@ rate(mb/s): 0.00e+00 0.00e+00 center of mass -------------- - x = -0.02006081 y = -0.01456694 z = 0.09015472 + x = -0.02006306 y = -0.01456793 z = 0.09015133 moments of inertia (a.u.) ------------------ - 2437.531844690807 72.075250142548 53.573823693254 - 72.075250142548 1555.722445662295 -51.620856482123 - 53.573823693254 -51.620856482123 3616.239728090366 + 2437.530782331296 72.074617390560 53.575205046855 + 72.074617390560 1555.723388260444 -51.621022183652 + 53.575205046855 -51.621022183652 3616.238570764435 Mulliken analysis of the total density -------------------------------------- @@ -28107,16 +28114,16 @@ rate(mb/s): 0.00e+00 0.00e+00 - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 94.000000 - 1 1 0 0 0.778991 0.000000 1.914120 - 1 0 1 0 0.244017 0.000000 1.257301 - 1 0 0 1 -0.907289 0.000000 6.635218 + 1 1 0 0 0.778998 0.000000 1.913931 + 1 0 1 0 0.244024 0.000000 1.257217 + 1 0 0 1 -0.907273 0.000000 6.634940 - 2 2 0 0 -53.228996 0.000000 735.540832 - 2 1 1 0 -7.290073 0.000000 -50.318307 - 2 1 0 1 0.056522 0.000000 -31.166915 - 2 0 2 0 -44.773571 0.000000 1259.550885 - 2 0 1 1 -3.501698 0.000000 13.906247 - 2 0 0 2 -62.370826 0.000000 99.524121 + 2 2 0 0 -53.228938 0.000000 735.541163 + 2 1 1 0 -7.290042 0.000000 -50.317866 + 2 1 0 1 0.056555 0.000000 -31.167579 + 2 0 2 0 -44.773568 0.000000 1259.550000 + 2 0 1 1 -3.501644 0.000000 13.906278 + 2 0 0 2 -62.370850 0.000000 99.524301 Parallel integral file used 514 records with 0 large values @@ -28137,27 +28144,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32806871 -2.30196327 0.18316629 - 2 C 6.0000 1.97046217 -0.86425851 -0.34451475 - 3 C 6.0000 0.88978662 -2.95248975 0.14351503 - 4 C 6.0000 2.04322621 -2.22875897 -0.12447645 - 5 C 6.0000 0.43338556 3.44767189 -0.29922067 - 6 C 6.0000 -0.42437895 -0.92753111 -0.04145547 - 7 C 6.0000 0.74807913 -0.22001712 -0.29978257 - 8 O 8.0000 -2.77946146 -1.00914068 0.26230172 - 9 O 8.0000 0.47044232 1.86761393 1.52352165 - 10 O 8.0000 -1.88524266 0.96536770 -0.23933387 - 11 C 6.0000 -1.78393695 -0.35640277 0.01523023 - 12 C 6.0000 0.53721653 2.11130399 0.34519204 - 13 O 8.0000 0.75832498 1.13806391 -0.59279613 - 14 H 1.0000 -2.78478404 1.27826491 -0.17228387 - 15 H 1.0000 -1.22962803 -2.84250734 0.38604081 - 16 H 1.0000 2.84612220 -0.28544041 -0.55474520 - 17 H 1.0000 0.93937961 -4.00857545 0.31803862 - 18 H 1.0000 2.99483133 -2.72178989 -0.16018716 - 19 H 1.0000 -0.40774911 3.44779189 -0.97880919 - 20 H 1.0000 0.30247626 4.20660649 0.45486511 - 21 H 1.0000 1.32512506 3.65041945 -0.87718194 + 1 C 6.0000 -0.32806997 -2.30196466 0.18315146 + 2 C 6.0000 1.97046148 -0.86425678 -0.34451626 + 3 C 6.0000 0.88978703 -2.95248874 0.14351227 + 4 C 6.0000 2.04322763 -2.22875589 -0.12447070 + 5 C 6.0000 0.43339088 3.44767201 -0.29921903 + 6 C 6.0000 -0.42438071 -0.92753171 -0.04146624 + 7 C 6.0000 0.74807700 -0.22001657 -0.29979057 + 8 O 8.0000 -2.77945827 -1.00914352 0.26231338 + 9 O 8.0000 0.47043305 1.86760950 1.52352055 + 10 O 8.0000 -1.88524916 0.96536540 -0.23934025 + 11 C 6.0000 -1.78393794 -0.35640418 0.01522933 + 12 C 6.0000 0.53721557 2.11130328 0.34519234 + 13 O 8.0000 0.75832376 1.13806548 -0.59279907 + 14 H 1.0000 -2.78479083 1.27826333 -0.17227027 + 15 H 1.0000 -1.22962771 -2.84250816 0.38603501 + 16 H 1.0000 2.84612126 -0.28543743 -0.55474381 + 17 H 1.0000 0.93938127 -4.00857323 0.31804276 + 18 H 1.0000 2.99483396 -2.72178533 -0.16017044 + 19 H 1.0000 -0.40775002 3.44779652 -0.97880012 + 20 H 1.0000 0.30249467 4.20660976 0.45486562 + 21 H 1.0000 1.32512516 3.65040979 -0.87719171 Atomic Mass ----------- @@ -28167,13 +28174,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.7375696894 + Effective nuclear repulsion energy (a.u.) 786.7375177107 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.9141196055 1.2573005031 6.6352176462 + 1.9139306048 1.2572173020 6.6349404213 NWChem SCF Module ----------------- @@ -28190,8 +28197,8 @@ rate(mb/s): 0.00e+00 0.00e+00 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./molecule.movecs - output vectors = ./molecule.movecs + input vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs + output vectors = /home/langner/qmspeedtest/kml-nwchem-6.1/hf/molecule.movecs use symmetry = F symmetry adapt = F @@ -28208,7 +28215,7 @@ rate(mb/s): 0.00e+00 0.00e+00 The SCF is already converged - Total SCF energy = -644.675706607874 + Total SCF energy = -644.675706610065 NWChem Gradients Module ----------------------- @@ -28225,39 +28232,39 @@ rate(mb/s): 0.00e+00 0.00e+00 atom coordinates gradient x y z x y z - 1 C -0.619960 -4.350080 0.346134 0.000000 0.000010 0.000030 - 2 C 3.723634 -1.633212 -0.651038 0.000002 -0.000004 -0.000015 - 3 C 1.681453 -5.579397 0.271204 -0.000006 -0.000002 0.000004 - 4 C 3.861138 -4.211744 -0.235226 0.000007 0.000002 -0.000009 - 5 C 0.818980 6.515155 -0.565445 -0.000012 -0.000001 0.000018 - 6 C -0.801960 -1.752780 -0.078339 -0.000011 0.000003 -0.000013 - 7 C 1.413665 -0.415772 -0.566507 -0.000015 -0.000004 0.000016 - 8 O -5.252421 -1.906999 0.495678 0.000043 0.000022 0.000015 - 9 O 0.889007 3.529279 2.879038 0.000009 0.000017 -0.000008 - 10 O -3.562592 1.824280 -0.452275 0.000047 -0.000007 0.000029 - 11 C -3.371152 -0.673504 0.028781 -0.000018 -0.000022 -0.000004 - 12 C 1.015192 3.989786 0.652318 0.000002 -0.000003 0.000018 - 13 O 1.433026 2.150629 -1.120222 -0.000002 0.000001 -0.000032 - 14 H -5.262479 2.415570 -0.325569 -0.000050 0.000007 -0.000029 - 15 H -2.323660 -5.371560 0.729511 -0.000006 -0.000007 -0.000020 - 16 H 5.378391 -0.539404 -1.048316 0.000002 0.000002 0.000018 - 17 H 1.775170 -7.575109 0.601006 -0.000001 -0.000001 -0.000005 - 18 H 5.659411 -5.143437 -0.302710 -0.000000 -0.000003 -0.000008 - 19 H -0.770534 6.515382 -1.849681 0.000010 -0.000013 -0.000011 - 20 H 0.571597 7.949334 0.859570 -0.000006 0.000001 0.000000 - 21 H 2.504123 6.898292 -1.657634 0.000004 0.000002 0.000004 + 1 C -0.619962 -4.350082 0.346106 -0.000000 0.000009 0.000028 + 2 C 3.723632 -1.633208 -0.651041 0.000002 -0.000004 -0.000015 + 3 C 1.681454 -5.579395 0.271199 -0.000006 -0.000002 0.000004 + 4 C 3.861140 -4.211738 -0.235216 0.000008 0.000002 -0.000008 + 5 C 0.818990 6.515155 -0.565442 -0.000012 -0.000001 0.000019 + 6 C -0.801963 -1.752781 -0.078360 -0.000011 0.000003 -0.000012 + 7 C 1.413661 -0.415771 -0.566522 -0.000015 -0.000004 0.000016 + 8 O -5.252415 -1.907005 0.495700 0.000044 0.000022 0.000015 + 9 O 0.888990 3.529270 2.879036 0.000008 0.000017 -0.000008 + 10 O -3.562604 1.824276 -0.452287 0.000049 -0.000007 0.000028 + 11 C -3.371154 -0.673506 0.028779 -0.000018 -0.000022 -0.000003 + 12 C 1.015190 3.989785 0.652319 0.000003 -0.000003 0.000019 + 13 O 1.433024 2.150632 -1.120228 -0.000002 0.000001 -0.000032 + 14 H -5.262492 2.415567 -0.325544 -0.000052 0.000008 -0.000029 + 15 H -2.323659 -5.371562 0.729500 -0.000006 -0.000007 -0.000019 + 16 H 5.378389 -0.539399 -1.048314 0.000002 0.000002 0.000018 + 17 H 1.775173 -7.575105 0.601014 -0.000001 -0.000001 -0.000004 + 18 H 5.659416 -5.143428 -0.302678 -0.000000 -0.000004 -0.000008 + 19 H -0.770536 6.515391 -1.849664 0.000010 -0.000013 -0.000012 + 20 H 0.571632 7.949340 0.859571 -0.000006 0.000001 0.000000 + 21 H 2.504123 6.898274 -1.657652 0.000004 0.000002 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.07 | 15.10 | + | CPU | 0.07 | 12.92 | ---------------------------------------- - | WALL | 0.07 | 15.10 | + | WALL | 0.07 | 12.99 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -644.67570661 -1.0D-07 0.00005 0.00001 0.00058 0.00175 1806.6 +@ 19 -644.67570661 -1.1D-07 0.00005 0.00001 0.00058 0.00177 830.8 ok ok ok ok @@ -28270,7 +28277,7 @@ rate(mb/s): 0.00e+00 0.00e+00 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 3 1.38128 0.00000 - 2 Stretch 1 6 1.39599 -0.00000 + 2 Stretch 1 6 1.39599 0.00000 3 Stretch 1 15 1.07059 0.00001 4 Stretch 2 4 1.38404 0.00000 5 Stretch 2 7 1.38249 0.00001 @@ -28288,80 +28295,80 @@ rate(mb/s): 0.00e+00 0.00e+00 17 Stretch 8 11 1.21580 -0.00004 18 Stretch 9 12 1.20512 -0.00001 19 Stretch 10 11 1.34987 0.00000 - 20 Stretch 10 14 0.95476 0.00005 + 20 Stretch 10 14 0.95477 0.00005 21 Stretch 12 13 1.36964 0.00002 - 22 Bend 1 3 4 119.52019 -0.00000 - 23 Bend 1 3 17 120.01920 0.00000 + 22 Bend 1 3 4 119.52018 -0.00000 + 23 Bend 1 3 17 120.01921 0.00000 24 Bend 1 6 7 118.14141 0.00000 - 25 Bend 1 6 11 116.00272 -0.00000 - 26 Bend 2 4 3 120.07490 -0.00000 - 27 Bend 2 4 18 119.64606 0.00000 - 28 Bend 2 7 6 120.88518 0.00000 - 29 Bend 2 7 13 116.24201 0.00000 - 30 Bend 3 1 6 121.32523 -0.00000 - 31 Bend 3 1 15 120.67277 -0.00000 - 32 Bend 3 4 18 120.27891 0.00000 - 33 Bend 4 2 7 120.05052 -0.00000 - 34 Bend 4 2 16 121.41768 0.00000 - 35 Bend 4 3 17 120.46058 0.00000 - 36 Bend 5 12 9 126.97659 -0.00001 - 37 Bend 5 12 13 110.67248 -0.00001 - 38 Bend 6 1 15 118.00184 0.00000 - 39 Bend 6 7 13 122.79086 -0.00000 - 40 Bend 6 11 8 123.66837 -0.00001 - 41 Bend 6 11 10 116.15833 0.00001 - 42 Bend 7 2 16 118.53146 0.00000 - 43 Bend 7 6 11 125.85562 -0.00000 - 44 Bend 7 13 12 123.29558 -0.00000 - 45 Bend 8 11 10 120.17048 0.00000 - 46 Bend 9 12 13 122.33564 0.00001 - 47 Bend 11 10 14 112.23242 -0.00000 - 48 Bend 12 5 19 109.06904 -0.00001 - 49 Bend 12 5 20 109.75652 0.00000 - 50 Bend 12 5 21 110.01924 -0.00000 - 51 Bend 19 5 20 110.18964 0.00000 - 52 Bend 19 5 21 107.78232 -0.00000 - 53 Bend 20 5 21 109.99402 0.00000 - 54 Torsion 1 3 4 2 0.26136 0.00000 - 55 Torsion 1 3 4 18 -179.87285 0.00000 - 56 Torsion 1 6 7 2 0.59351 0.00000 - 57 Torsion 1 6 7 13 177.17675 -0.00000 - 58 Torsion 1 6 11 8 1.22078 0.00001 - 59 Torsion 1 6 11 10 -178.16840 0.00001 - 60 Torsion 2 4 3 17 -179.79565 -0.00000 - 61 Torsion 2 7 6 11 -179.21607 0.00000 - 62 Torsion 2 7 13 12 -109.74721 -0.00000 - 63 Torsion 3 1 6 7 -0.43162 -0.00000 - 64 Torsion 3 1 6 11 179.39666 -0.00000 - 65 Torsion 3 4 2 7 -0.10086 -0.00000 - 66 Torsion 3 4 2 16 -179.88697 -0.00000 - 67 Torsion 4 2 7 6 -0.33576 0.00000 - 68 Torsion 4 2 7 13 -177.13363 0.00001 - 69 Torsion 4 3 1 6 0.01034 0.00000 - 70 Torsion 4 3 1 15 179.86180 -0.00001 - 71 Torsion 5 12 13 7 -172.52135 0.00001 - 72 Torsion 6 1 3 17 -179.93291 0.00000 - 73 Torsion 6 7 2 16 179.45648 0.00000 - 74 Torsion 6 7 13 12 73.52183 -0.00000 - 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2 Stretch 1 6 1.39599 -0.00000 + 2 Stretch 1 6 1.39599 0.00000 3 Stretch 1 15 1.07059 0.00001 4 Stretch 2 4 1.38404 0.00000 5 Stretch 2 7 1.38249 0.00001 @@ -28402,80 +28409,80 @@ rate(mb/s): 0.00e+00 0.00e+00 17 Stretch 8 11 1.21580 -0.00004 18 Stretch 9 12 1.20512 -0.00001 19 Stretch 10 11 1.34987 0.00000 - 20 Stretch 10 14 0.95476 0.00005 + 20 Stretch 10 14 0.95477 0.00005 21 Stretch 12 13 1.36964 0.00002 - 22 Bend 1 3 4 119.52019 -0.00000 - 23 Bend 1 3 17 120.01920 0.00000 + 22 Bend 1 3 4 119.52018 -0.00000 + 23 Bend 1 3 17 120.01921 0.00000 24 Bend 1 6 7 118.14141 0.00000 - 25 Bend 1 6 11 116.00272 -0.00000 - 26 Bend 2 4 3 120.07490 -0.00000 - 27 Bend 2 4 18 119.64606 0.00000 - 28 Bend 2 7 6 120.88518 0.00000 - 29 Bend 2 7 13 116.24201 0.00000 - 30 Bend 3 1 6 121.32523 -0.00000 - 31 Bend 3 1 15 120.67277 -0.00000 - 32 Bend 3 4 18 120.27891 0.00000 - 33 Bend 4 2 7 120.05052 -0.00000 - 34 Bend 4 2 16 121.41768 0.00000 - 35 Bend 4 3 17 120.46058 0.00000 - 36 Bend 5 12 9 126.97659 -0.00001 - 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64 Torsion 3 1 6 11 179.39666 -0.00000 - 65 Torsion 3 4 2 7 -0.10086 -0.00000 - 66 Torsion 3 4 2 16 -179.88697 -0.00000 - 67 Torsion 4 2 7 6 -0.33576 0.00000 - 68 Torsion 4 2 7 13 -177.13363 0.00001 - 69 Torsion 4 3 1 6 0.01034 0.00000 - 70 Torsion 4 3 1 15 179.86180 -0.00001 - 71 Torsion 5 12 13 7 -172.52135 0.00001 - 72 Torsion 6 1 3 17 -179.93291 0.00000 - 73 Torsion 6 7 2 16 179.45648 0.00000 - 74 Torsion 6 7 13 12 73.52183 -0.00000 - 75 Torsion 6 11 10 14 -178.96593 -0.00002 - 76 Torsion 7 2 4 18 -179.96750 -0.00000 - 77 Torsion 7 6 1 15 179.71307 0.00001 - 78 Torsion 7 6 11 8 -178.96604 0.00000 - 79 Torsion 7 6 11 10 1.64478 0.00001 - 80 Torsion 7 13 12 9 8.80935 0.00000 - 81 Torsion 8 11 10 14 1.62208 -0.00001 - 82 Torsion 9 12 5 19 -119.77040 -0.00001 - 83 Torsion 9 12 5 20 1.03746 -0.00000 - 84 Torsion 9 12 5 21 122.20436 -0.00000 - 85 Torsion 11 6 1 15 -0.45865 0.00000 - 86 Torsion 11 6 7 13 -2.63283 -0.00000 - 87 Torsion 13 7 2 16 2.65861 0.00001 - 88 Torsion 13 12 5 19 61.63702 -0.00001 - 89 Torsion 13 12 5 20 -177.55512 -0.00001 - 90 Torsion 13 12 5 21 -56.38822 -0.00001 - 91 Torsion 15 1 3 17 -0.08145 -0.00000 - 92 Torsion 16 2 4 18 0.24639 -0.00000 - 93 Torsion 17 3 4 18 0.07015 -0.00000 + 25 Bend 1 6 11 116.00266 -0.00000 + 26 Bend 2 4 3 120.07487 -0.00000 + 27 Bend 2 4 18 119.64613 0.00000 + 28 Bend 2 7 6 120.88516 0.00000 + 29 Bend 2 7 13 116.24200 0.00000 + 30 Bend 3 1 6 121.32526 -0.00000 + 31 Bend 3 1 15 120.67273 -0.00000 + 32 Bend 3 4 18 120.27887 0.00000 + 33 Bend 4 2 7 120.05055 -0.00000 + 34 Bend 4 2 16 121.41769 0.00000 + 35 Bend 4 3 17 120.46059 0.00000 + 36 Bend 5 12 9 126.97669 -0.00001 + 37 Bend 5 12 13 110.67234 -0.00001 + 38 Bend 6 1 15 118.00186 0.00000 + 39 Bend 6 7 13 122.79091 -0.00000 + 40 Bend 6 11 8 123.66825 -0.00001 + 41 Bend 6 11 10 116.15843 0.00001 + 42 Bend 7 2 16 118.53142 0.00000 + 43 Bend 7 6 11 125.85567 0.00000 + 44 Bend 7 13 12 123.29562 0.00000 + 45 Bend 8 11 10 120.17050 0.00000 + 46 Bend 9 12 13 122.33568 0.00001 + 47 Bend 11 10 14 112.23237 -0.00000 + 48 Bend 12 5 19 109.06888 -0.00001 + 49 Bend 12 5 20 109.75669 0.00000 + 50 Bend 12 5 21 110.01923 -0.00000 + 51 Bend 19 5 20 110.18967 0.00000 + 52 Bend 19 5 21 107.78215 -0.00000 + 53 Bend 20 5 21 109.99415 0.00000 + 54 Torsion 1 3 4 2 0.26117 0.00000 + 55 Torsion 1 3 4 18 -179.87294 0.00000 + 56 Torsion 1 6 7 2 0.59313 -0.00000 + 57 Torsion 1 6 7 13 177.17680 -0.00000 + 58 Torsion 1 6 11 8 1.22124 0.00001 + 59 Torsion 1 6 11 10 -178.16792 0.00001 + 60 Torsion 2 4 3 17 -179.79556 -0.00000 + 61 Torsion 2 7 6 11 -179.21687 0.00000 + 62 Torsion 2 7 13 12 -109.74680 -0.00000 + 63 Torsion 3 1 6 7 -0.43097 -0.00000 + 64 Torsion 3 1 6 11 179.39769 -0.00000 + 65 Torsion 3 4 2 7 -0.10040 -0.00000 + 66 Torsion 3 4 2 16 -179.88675 -0.00000 + 67 Torsion 4 2 7 6 -0.33593 0.00000 + 68 Torsion 4 2 7 13 -177.13421 0.00001 + 69 Torsion 4 3 1 6 0.00996 0.00000 + 70 Torsion 4 3 1 15 179.86280 -0.00001 + 71 Torsion 5 12 13 7 -172.52154 0.00001 + 72 Torsion 6 1 3 17 -179.93356 0.00000 + 73 Torsion 6 7 2 16 179.45654 0.00000 + 74 Torsion 6 7 13 12 73.52182 -0.00000 + 75 Torsion 6 11 10 14 -178.96510 -0.00002 + 76 Torsion 7 2 4 18 -179.96714 -0.00000 + 77 Torsion 7 6 1 15 179.71238 0.00001 + 78 Torsion 7 6 11 8 -178.96517 0.00000 + 79 Torsion 7 6 11 10 1.64567 0.00001 + 80 Torsion 7 13 12 9 8.80892 0.00000 + 81 Torsion 8 11 10 14 1.62293 -0.00001 + 82 Torsion 9 12 5 19 -119.76943 -0.00001 + 83 Torsion 9 12 5 20 1.03846 -0.00000 + 84 Torsion 9 12 5 21 122.20563 -0.00000 + 85 Torsion 11 6 1 15 -0.45896 0.00000 + 86 Torsion 11 6 7 13 -2.63320 -0.00000 + 87 Torsion 13 7 2 16 2.65826 0.00001 + 88 Torsion 13 12 5 19 61.63773 -0.00001 + 89 Torsion 13 12 5 20 -177.55438 -0.00001 + 90 Torsion 13 12 5 21 -56.38721 -0.00001 + 91 Torsion 15 1 3 17 -0.08072 -0.00000 + 92 Torsion 16 2 4 18 0.24651 -0.00000 + 93 Torsion 17 3 4 18 0.07032 -0.00000 @@ -28486,27 +28493,27 @@ rate(mb/s): 0.00e+00 0.00e+00 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.32806871 -2.30196327 0.18316629 - 2 C 6.0000 1.97046217 -0.86425851 -0.34451475 - 3 C 6.0000 0.88978662 -2.95248975 0.14351503 - 4 C 6.0000 2.04322621 -2.22875897 -0.12447645 - 5 C 6.0000 0.43338556 3.44767189 -0.29922067 - 6 C 6.0000 -0.42437895 -0.92753111 -0.04145547 - 7 C 6.0000 0.74807913 -0.22001712 -0.29978257 - 8 O 8.0000 -2.77946146 -1.00914068 0.26230172 - 9 O 8.0000 0.47044232 1.86761393 1.52352165 - 10 O 8.0000 -1.88524266 0.96536770 -0.23933387 - 11 C 6.0000 -1.78393695 -0.35640277 0.01523023 - 12 C 6.0000 0.53721653 2.11130399 0.34519204 - 13 O 8.0000 0.75832498 1.13806391 -0.59279613 - 14 H 1.0000 -2.78478404 1.27826491 -0.17228387 - 15 H 1.0000 -1.22962803 -2.84250734 0.38604081 - 16 H 1.0000 2.84612220 -0.28544041 -0.55474520 - 17 H 1.0000 0.93937961 -4.00857545 0.31803862 - 18 H 1.0000 2.99483133 -2.72178989 -0.16018716 - 19 H 1.0000 -0.40774911 3.44779189 -0.97880919 - 20 H 1.0000 0.30247626 4.20660649 0.45486511 - 21 H 1.0000 1.32512506 3.65041945 -0.87718194 + 1 C 6.0000 -0.32806997 -2.30196466 0.18315146 + 2 C 6.0000 1.97046148 -0.86425678 -0.34451626 + 3 C 6.0000 0.88978703 -2.95248874 0.14351227 + 4 C 6.0000 2.04322763 -2.22875589 -0.12447070 + 5 C 6.0000 0.43339088 3.44767201 -0.29921903 + 6 C 6.0000 -0.42438071 -0.92753171 -0.04146624 + 7 C 6.0000 0.74807700 -0.22001657 -0.29979057 + 8 O 8.0000 -2.77945827 -1.00914352 0.26231338 + 9 O 8.0000 0.47043305 1.86760950 1.52352055 + 10 O 8.0000 -1.88524916 0.96536540 -0.23934025 + 11 C 6.0000 -1.78393794 -0.35640418 0.01522933 + 12 C 6.0000 0.53721557 2.11130328 0.34519234 + 13 O 8.0000 0.75832376 1.13806548 -0.59279907 + 14 H 1.0000 -2.78479083 1.27826333 -0.17227027 + 15 H 1.0000 -1.22962771 -2.84250816 0.38603501 + 16 H 1.0000 2.84612126 -0.28543743 -0.55474381 + 17 H 1.0000 0.93938127 -4.00857323 0.31804276 + 18 H 1.0000 2.99483396 -2.72178533 -0.16017044 + 19 H 1.0000 -0.40775002 3.44779652 -0.97880012 + 20 H 1.0000 0.30249467 4.20660976 0.45486562 + 21 H 1.0000 1.32512516 3.65040979 -0.87719171 Atomic Mass ----------- @@ -28516,13 +28523,13 @@ rate(mb/s): 0.00e+00 0.00e+00 H 1.007825 - Effective nuclear repulsion energy (a.u.) 786.7375696894 + Effective nuclear repulsion energy (a.u.) 786.7375177107 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.9141196055 1.2573005031 6.6352176462 + 1.9139306048 1.2572173020 6.6349404213 Final and change from initial internal coordinates @@ -28556,80 +28563,80 @@ rate(mb/s): 0.00e+00 0.00e+00 17 Stretch 8 11 1.21580 -0.00307 18 Stretch 9 12 1.20512 -0.01894 19 Stretch 10 11 1.34987 0.00605 - 20 Stretch 10 14 0.95476 -0.02586 - 21 Stretch 12 13 1.36964 -0.02037 - 22 Bend 1 3 4 119.52019 -0.55622 - 23 Bend 1 3 17 120.01920 0.15820 + 20 Stretch 10 14 0.95477 -0.02586 + 21 Stretch 12 13 1.36964 -0.02036 + 22 Bend 1 3 4 119.52018 -0.55623 + 23 Bend 1 3 17 120.01921 0.15821 24 Bend 1 6 7 118.14141 -0.15567 - 25 Bend 1 6 11 116.00272 -0.52149 - 26 Bend 2 4 3 120.07490 0.17939 - 27 Bend 2 4 18 119.64606 -0.41359 - 28 Bend 2 7 6 120.88518 -0.08841 - 29 Bend 2 7 13 116.24201 -0.03700 - 30 Bend 3 1 6 121.32523 0.49186 - 31 Bend 3 1 15 120.67277 1.70138 - 32 Bend 3 4 18 120.27891 0.23424 - 33 Bend 4 2 7 120.05052 0.14465 - 34 Bend 4 2 16 121.41768 1.58679 - 35 Bend 4 3 17 120.46058 0.39804 - 36 Bend 5 12 9 126.97659 2.63189 - 37 Bend 5 12 13 110.67248 1.91369 - 38 Bend 6 1 15 118.00184 -2.19325 - 39 Bend 6 7 13 122.79086 0.09408 - 40 Bend 6 11 8 123.66837 -1.35157 - 41 Bend 6 11 10 116.15833 1.17771 - 42 Bend 7 2 16 118.53146 -1.73009 - 43 Bend 7 6 11 125.85562 0.67829 - 44 Bend 7 13 12 123.29558 10.77296 - 45 Bend 8 11 10 120.17048 0.17546 - 46 Bend 9 12 13 122.33564 -4.55932 - 47 Bend 11 10 14 112.23242 9.08863 - 48 Bend 12 5 19 109.06904 -0.81896 - 49 Bend 12 5 20 109.75652 0.45926 - 50 Bend 12 5 21 110.01924 0.16722 - 51 Bend 19 5 20 110.18964 1.72435 - 52 Bend 19 5 21 107.78232 -2.90161 - 53 Bend 20 5 21 109.99402 1.37647 - 54 Torsion 1 3 4 2 0.26136 -0.06403 - 55 Torsion 1 3 4 18 -179.87285 -0.04779 - 56 Torsion 1 6 7 2 0.59351 -0.98875 - 57 Torsion 1 6 7 13 177.17675 -1.72083 - 58 Torsion 1 6 11 8 1.22078 -1.73282 - 59 Torsion 1 6 11 10 -178.16840 -1.88979 - 60 Torsion 2 4 3 17 -179.79565 -0.04115 - 61 Torsion 2 7 6 11 -179.21607 -1.24278 - 62 Torsion 2 7 13 12 -109.74721 -13.50380 - 63 Torsion 3 1 6 7 -0.43162 0.32578 - 64 Torsion 3 1 6 11 179.39666 0.56008 - 65 Torsion 3 4 2 7 -0.10086 -0.58979 - 66 Torsion 3 4 2 16 -179.88697 0.09593 - 67 Torsion 4 2 7 6 -0.33576 1.13087 - 68 Torsion 4 2 7 13 -177.13363 1.81343 - 69 Torsion 4 3 1 6 0.01034 0.19548 - 70 Torsion 4 3 1 15 179.86180 0.19096 - 71 Torsion 5 12 13 7 -172.52135 5.06705 - 72 Torsion 6 1 3 17 -179.93291 0.17251 - 73 Torsion 6 7 2 16 179.45648 0.44923 - 74 Torsion 6 7 13 12 73.52183 -12.80187 - 75 Torsion 6 11 10 14 -178.96593 1.17114 - 76 Torsion 7 2 4 18 -179.96750 -0.60690 - 77 Torsion 7 6 1 15 179.71307 0.32470 - 78 Torsion 7 6 11 8 -178.96604 -1.48226 - 79 Torsion 7 6 11 10 1.64478 -1.63924 - 80 Torsion 7 13 12 9 8.80935 5.95735 - 81 Torsion 8 11 10 14 1.62208 1.03313 - 82 Torsion 9 12 5 19 -119.77040 0.77600 - 83 Torsion 9 12 5 20 1.03746 2.66734 - 84 Torsion 9 12 5 21 122.20436 4.75340 - 85 Torsion 11 6 1 15 -0.45865 0.55901 - 86 Torsion 11 6 7 13 -2.63283 -1.97486 - 87 Torsion 13 7 2 16 2.65861 1.13179 - 88 Torsion 13 12 5 19 61.63702 1.75684 - 89 Torsion 13 12 5 20 -177.55512 3.64819 - 90 Torsion 13 12 5 21 -56.38822 5.73425 - 91 Torsion 15 1 3 17 -0.08145 0.16799 - 92 Torsion 16 2 4 18 0.24639 0.07881 - 93 Torsion 17 3 4 18 0.07015 -0.02492 + 25 Bend 1 6 11 116.00266 -0.52154 + 26 Bend 2 4 3 120.07487 0.17936 + 27 Bend 2 4 18 119.64613 -0.41352 + 28 Bend 2 7 6 120.88516 -0.08843 + 29 Bend 2 7 13 116.24200 -0.03701 + 30 Bend 3 1 6 121.32526 0.49189 + 31 Bend 3 1 15 120.67273 1.70134 + 32 Bend 3 4 18 120.27887 0.23419 + 33 Bend 4 2 7 120.05055 0.14469 + 34 Bend 4 2 16 121.41769 1.58680 + 35 Bend 4 3 17 120.46059 0.39805 + 36 Bend 5 12 9 126.97669 2.63199 + 37 Bend 5 12 13 110.67234 1.91355 + 38 Bend 6 1 15 118.00186 -2.19323 + 39 Bend 6 7 13 122.79091 0.09413 + 40 Bend 6 11 8 123.66825 -1.35169 + 41 Bend 6 11 10 116.15843 1.17780 + 42 Bend 7 2 16 118.53142 -1.73013 + 43 Bend 7 6 11 125.85567 0.67835 + 44 Bend 7 13 12 123.29562 10.77300 + 45 Bend 8 11 10 120.17050 0.17548 + 46 Bend 9 12 13 122.33568 -4.55928 + 47 Bend 11 10 14 112.23237 9.08858 + 48 Bend 12 5 19 109.06888 -0.81912 + 49 Bend 12 5 20 109.75669 0.45944 + 50 Bend 12 5 21 110.01923 0.16722 + 51 Bend 19 5 20 110.18967 1.72437 + 52 Bend 19 5 21 107.78215 -2.90178 + 53 Bend 20 5 21 109.99415 1.37659 + 54 Torsion 1 3 4 2 0.26117 -0.06421 + 55 Torsion 1 3 4 18 -179.87294 -0.04788 + 56 Torsion 1 6 7 2 0.59313 -0.98913 + 57 Torsion 1 6 7 13 177.17680 -1.72077 + 58 Torsion 1 6 11 8 1.22124 -1.73235 + 59 Torsion 1 6 11 10 -178.16792 -1.88932 + 60 Torsion 2 4 3 17 -179.79556 -0.04107 + 61 Torsion 2 7 6 11 -179.21687 -1.24358 + 62 Torsion 2 7 13 12 -109.74680 -13.50339 + 63 Torsion 3 1 6 7 -0.43097 0.32644 + 64 Torsion 3 1 6 11 179.39769 0.56112 + 65 Torsion 3 4 2 7 -0.10040 -0.58933 + 66 Torsion 3 4 2 16 -179.88675 0.09615 + 67 Torsion 4 2 7 6 -0.33593 1.13070 + 68 Torsion 4 2 7 13 -177.13421 1.81285 + 69 Torsion 4 3 1 6 0.00996 0.19509 + 70 Torsion 4 3 1 15 179.86280 0.19195 + 71 Torsion 5 12 13 7 -172.52154 5.06687 + 72 Torsion 6 1 3 17 -179.93356 0.17186 + 73 Torsion 6 7 2 16 179.45654 0.44929 + 74 Torsion 6 7 13 12 73.52182 -12.80188 + 75 Torsion 6 11 10 14 -178.96510 1.17197 + 76 Torsion 7 2 4 18 -179.96714 -0.60654 + 77 Torsion 7 6 1 15 179.71238 0.32402 + 78 Torsion 7 6 11 8 -178.96517 -1.48139 + 79 Torsion 7 6 11 10 1.64567 -1.63835 + 80 Torsion 7 13 12 9 8.80892 5.95692 + 81 Torsion 8 11 10 14 1.62293 1.03398 + 82 Torsion 9 12 5 19 -119.76943 0.77696 + 83 Torsion 9 12 5 20 1.03846 2.66834 + 84 Torsion 9 12 5 21 122.20563 4.75467 + 85 Torsion 11 6 1 15 -0.45896 0.55870 + 86 Torsion 11 6 7 13 -2.63320 -1.97522 + 87 Torsion 13 7 2 16 2.65826 1.13144 + 88 Torsion 13 12 5 19 61.63773 1.75755 + 89 Torsion 13 12 5 20 -177.55438 3.64893 + 90 Torsion 13 12 5 21 -56.38721 5.73526 + 91 Torsion 15 1 3 17 -0.08072 0.16872 + 92 Torsion 16 2 4 18 0.24651 0.07894 + 93 Torsion 17 3 4 18 0.07032 -0.02474 ============================================================================== internuclear distances @@ -28645,12 +28652,12 @@ rate(mb/s): 0.00e+00 0.00e+00 11 C | 6 C | 2.78874 | 1.47574 11 C | 8 O | 2.29754 | 1.21580 11 C | 10 O | 2.55088 | 1.34987 - 12 C | 5 C | 2.81050 | 1.48726 + 12 C | 5 C | 2.81050 | 1.48725 12 C | 9 O | 2.27734 | 1.20512 13 O | 7 C | 2.62553 | 1.38937 13 O | 12 C | 2.58824 | 1.36964 - 14 H | 10 O | 1.80424 | 0.95476 - 15 H | 1 C | 2.02311 | 1.07059 + 14 H | 10 O | 1.80425 | 0.95477 + 15 H | 1 C | 2.02312 | 1.07059 16 H | 2 C | 2.02298 | 1.07052 17 H | 3 C | 2.02495 | 1.07156 18 H | 4 C | 2.02642 | 1.07234 @@ -28707,7 +28714,7 @@ rate(mb/s): 0.00e+00 0.00e+00 - Task times cpu: 788.8s wall: 1805.9s + Task times cpu: 715.4s wall: 830.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -28718,9 +28725,9 @@ rate(mb/s): 0.00e+00 0.00e+00 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6928 6928 7.80e+05 3.49e+05 1.08e+05 0 0 0 +calls: 7055 7055 7.75e+05 3.45e+05 1.08e+05 0 0 6357 number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.17e+09 6.46e+08 1.92e+08 0.00e+00 0.00e+00 0.00e+00 +bytes total: 1.17e+09 6.46e+08 1.92e+08 0.00e+00 0.00e+00 5.09e+04 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 2049672 bytes MA_summarize_allocated_blocks: starting scan ... @@ -28760,18 +28767,20 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 788.8s wall: 1806.7s + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 715.4s wall: 831.3s From efbfeaa991e6a9f171ea63826c204448b47e764a Mon Sep 17 00:00:00 2001 From: "Karol M. langner" Date: Mon, 6 Jan 2014 07:32:41 +0100 Subject: [PATCH 4/9] Add results for Dalton 2011.0 --- README.md | 16 +- kml-dalton-2011.0/b3lyp/aspirin.dal | 7 + kml-dalton-2011.0/b3lyp/aspirin.mol | 31 + kml-dalton-2011.0/b3lyp/aspirin.out | 8013 +++++++++++++++++++++++++++ kml-dalton-2011.0/hf/aspirin.dal | 6 + kml-dalton-2011.0/hf/aspirin.mol | 31 + kml-dalton-2011.0/hf/aspirin.out | 6700 ++++++++++++++++++++++ 7 files changed, 14803 insertions(+), 1 deletion(-) create mode 100644 kml-dalton-2011.0/b3lyp/aspirin.dal create mode 100644 kml-dalton-2011.0/b3lyp/aspirin.mol create mode 100644 kml-dalton-2011.0/b3lyp/aspirin.out create mode 100644 kml-dalton-2011.0/hf/aspirin.dal create mode 100644 kml-dalton-2011.0/hf/aspirin.mol create mode 100644 kml-dalton-2011.0/hf/aspirin.out diff --git a/README.md b/README.md index a82d617..6c6fc22 100644 --- a/README.md +++ b/README.md @@ -68,6 +68,13 @@ Karol Langner's results + + + + + + + @@ -90,6 +97,13 @@ Karol Langner's results + + + + + + + @@ -110,7 +124,7 @@ MY NAME HERE's results **Machine:** Description of one CPU and the OS -**Fancy compiler or maths libraries used when compiling:** Intel libraries in some cases +**Fancy compiler or maths libraries used when compiling:** Intel compiler? MKL? ### HF
Total EHOMOLUMO
Dalton 2011.031251.24-644.675706219317-0.353646170.07433145
GAMESS-US 1 May 2013 (R1)6.8 300.23 -644.6757056212Total EHOMOLUMO
Dalton 2011.095233.65-648.1465177870-0.25713095-0.06101129
GAMESS-US 1 May 2013 (R1)93 412.27 -648.1465175955
diff --git a/kml-dalton-2011.0/b3lyp/aspirin.dal b/kml-dalton-2011.0/b3lyp/aspirin.dal new file mode 100644 index 0000000..6f8e025 --- /dev/null +++ b/kml-dalton-2011.0/b3lyp/aspirin.dal @@ -0,0 +1,7 @@ +**DALTON INPUT +.RUN WAVE FUNCTIONS +.OPTIMIZE +**WAVE FUNCTIONS +.DFT + B3LYP +**END OF DALTON INPUT \ No newline at end of file diff --git a/kml-dalton-2011.0/b3lyp/aspirin.mol b/kml-dalton-2011.0/b3lyp/aspirin.mol new file mode 100644 index 0000000..1a76b57 --- /dev/null +++ b/kml-dalton-2011.0/b3lyp/aspirin.mol @@ -0,0 +1,31 @@ +BASIS +6-31G + Title + Generated by the Dalton Input File Plugin for Avogadro +Atomtypes=5 Angstrom +Charge=6.0 Atoms=7 +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +Charge=8.0 Atoms=3 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +Charge=6.0 Atoms=2 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +Charge=8.0 Atoms=1 +O -1.36167 0.82832 -0.65825 +Charge=1.0 Atoms=8 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 \ No newline at end of file diff --git a/kml-dalton-2011.0/b3lyp/aspirin.out b/kml-dalton-2011.0/b3lyp/aspirin.out new file mode 100644 index 0000000..3580a83 --- /dev/null +++ b/kml-dalton-2011.0/b3lyp/aspirin.out @@ -0,0 +1,8013 @@ + + + **************************************************************************** + *************** DALTON2011 - An electronic structure program *************** + **************************************************************************** + + This is output from DALTON Release Dalton2011 (Rev. 0, July 2011) + ---------------------------------------------------------------------------- + NOTE: + + DALTON is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + an appropriate citation would be: + + "Dalton, a molecular electronic structure program, + Release Dalton2011 (2011), see http://daltonprogram.org" + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Gao Bin, University of Tromsoe, Norway (ECP with Gen1Int) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, SDU - Odense University, Denmark (SOPPA) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Helsinki, Finland (CCSD(R12)) + Luca Frediani, University of Tromsoe, Norway (PCM) + Christof Haettig, Ruhr University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Brano Jansik University of Aarhus Denmark (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, University of Tromsoe, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Sheela Kirpekar, SDU - Odense University, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, University of Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, Univ. of Southern Denmark, Denmark (Parallel CI) + Rika Kobayashi, ANU Supercomputer Facility, Australia (DIIS in CC, London in MCSCF) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (QM/MM code) + Henrik Koch, University of Trondheim, Norway (CC module, Cholesky decomposition) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM code) + Christian Neiss, Univ. Erlangen-Nürnberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM code) + Patrick Norman, University of Linkoeping, Sweden (cubic response and complex response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Anders Osted, Copenhagen University, Denmark (QM/MM code) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, University of Tromsoe, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C.M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, CNRS/ULP Toulouse, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Arnfinn H. Steindal, University of Tromsoe, Norway (parallel QM/MM) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Mon Jan 6 04:53:40 2014 + Host name : wn448 + + * Work memory size : 207360000 = 1.545 gigabytes. + + * Directories for basis set searches: + 1) /home/langner/qmspeedtest/kml-dalton-2011/b3lyp + 2) /usr/local/dalton/2011/basis + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + -------------------------------------------------------------------------------- + + + Chosen parameters for *OPTIMI : + ------------------------------- + + Default 1st order method will be used: BFGS update. + Optimization will be performed in redundant internal coordinates. + Model Hessian will be used as initial Hessian. + The model Hessian parameters of Roland Lindh will be used. + + + Trust region method will be used to control step (default). + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + >>>>>>>>>> 1st Order Geometry Optimization >>>>>>>>>> + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + + Read .mol file to determine number of atoms: + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + No symmetry elements were found. + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: Title + 2: Generated by the Dalton Input File Plugin for Avogadro + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 7 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 2 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 3 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 3 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 4 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 1 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 5 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 8 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + "/usr/local/dalton/2011/basis/6-31G" + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + Symmetry Independent Centres + ---------------------------- + 8 : 0.00000000 0.00000000 5.71883561 Isotope 1 + 8 : 3.95144317 0.00000000 -2.20849793 Isotope 1 + 8 : 0.99138422 2.91260306 2.86640618 Isotope 1 + 8 : 0.10219381 2.16216878 -1.97618094 Isotope 1 + 6 : 3.71978439 4.45353682 -3.14945415 Isotope 1 + 6 : -3.31766535 -3.84347988 -2.37247030 Isotope 1 + 6 : -3.37851418 -4.60575581 0.14691276 Isotope 1 + 6 : 2.68468284 1.92648656 -2.39437245 Isotope 1 + 6 : -2.13807820 -1.58311859 -3.03180069 Isotope 1 + 6 : -2.26931737 -3.09959577 2.01332625 Isotope 1 + 6 : -0.00359526 0.66786567 3.51445800 Isotope 1 + 6 : -1.00048527 -0.09414850 -1.16264025 Isotope 1 + 6 : -1.07649813 -0.81198757 1.38517479 Isotope 1 + 1 : 5.76101631 4.29586122 -3.44373713 Isotope 1 + 1 : 2.84511778 5.07035197 -4.91473298 Isotope 1 + 1 : -4.18503464 -5.01259262 -3.82206577 Isotope 1 + 1 : -4.29100008 -6.37231731 0.66619277 Isotope 1 + 1 : 3.37981373 5.82939719 -1.64716317 Isotope 1 + 1 : -2.09225099 -0.99031716 -4.99704044 Isotope 1 + 1 : 1.58438379 3.59364075 4.48460368 Isotope 1 + 1 : -2.34562932 -3.72325845 3.97361083 Isotope 1 + + No symmetry elements were found. + + + SYMGRP: Point group information + ------------------------------- + +Full point group is: C(1) +Represented as: C1 + + + Isotopic Masses + --------------- + + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + O 15.994915 + O 15.994915 + O 15.994915 + C 12.000000 + C 12.000000 + O 15.994915 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + + Total mass: 180.042260 amu + Natural abundance: 89.551 % + + Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 5 + Total number of atoms: 21 + + Basis set used is "6-31G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 7 6.0000 22 9 [10s4p|3s2p] + O 3 8.0000 22 9 [10s4p|3s2p] + C 2 6.0000 22 9 [10s4p|3s2p] + O 1 8.0000 22 9 [10s4p|3s2p] + H 8 1.0000 4 2 [4s|2s] + ---------------------------------------------------------------------- + total: 21 94.0000 318 133 + ---------------------------------------------------------------------- + + Threshold for integrals: 1.00D-15 + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 465.853973 0.639976 0.694851 -0.328045 + IB 658.879768 0.153174 0.302990 0.940603 + IC 1003.900338 0.752973 -0.652211 0.087474 + + + Rotational constants + -------------------- + + A B C + + 1084.8443 767.0277 503.4155 MHz + 0.036187 0.025585 0.016792 cm-1 + + +@ Nuclear repulsion energy : 782.661165278018 Hartree + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32928062 ( 82.9% ) + Megabytes written: 502.869 + + >>> Time used in TWOINT is 13.29 seconds + >>>> Total CPU time used in HERMIT: 13.58 seconds + >>>> Total wall time used in HERMIT: 13.62 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: T + Using EHT model: F + Number of Huckel orbitals each symmetry: 73 + + EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, + which normally is better than Extended Huckel Theory. + Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) + + Huckel EWMO eigenvalues for symmetry : 1 + -20.686299 -20.685440 -20.684293 -20.683719 -11.364887 + -11.357262 -11.355387 -11.353941 -11.351727 -11.349007 + -11.347607 -11.347253 -11.344149 -2.048467 -1.861079 + -1.851534 -1.569434 -1.481733 -1.424955 -1.386151 + -1.252068 -1.052620 -0.969028 -0.920476 -0.868620 + -0.841874 -0.787271 -0.756904 -0.748634 -0.728702 + -0.697590 -0.666649 -0.642210 -0.610388 -0.596123 + -0.590881 -0.584465 -0.573330 -0.550212 -0.534161 + -0.488981 -0.477522 -0.476171 -0.467060 -0.440136 + -0.421080 -0.385817 -0.289254 -0.270695 -0.244308 + -0.222468 -0.217811 -0.205328 -0.175564 -0.172115 + -0.161438 -0.155184 -0.151004 -0.132114 -0.123593 + -0.121971 -0.121928 -0.120788 -0.117763 -0.116079 + -0.115549 -0.112802 -0.102558 -0.097709 -0.095917 + -0.094684 -0.082601 -0.075879 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Mon Jan 6 04:53:54 2014 + Host name : wn448 + + Title lines from ".mol" input file: + Title + Generated by the Dalton Input File Plugin for Avogadro + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + + Restricted, closed shell Kohn-Sham DFT calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option. + + Wave function specification + ============================ + For the wave function of type : >>> KS-DFT <<< + Number of closed shell electrons 94 + Number of electrons in active shells 0 + Total charge of the molecule 0 + + Spin multiplicity 1 + Total number of symmetries 1 + Reference state symmetry 1 + + This is a DFT calculation of type: B3LYP + Weighted mixed functional: + HF exchange: 0.20000 + VWN: 0.19000 + LYP: 0.81000 + Becke: 0.72000 + Slater: 0.80000 + + Orbital specifications + ====================== + Abelian symmetry species All | 1 + --- | --- + Occupied SCF orbitals 47 | 47 + Secondary orbitals 86 | 86 + Total number of orbitals 133 | 133 + Number of basis functions 133 | 133 + + Optimization information + ======================== + Number of configurations 1 + Number of orbital rotations 4042 + ------------------------------------------ + Total number of variables 4043 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + This is a DFT calculation of type: B3LYP + Weighted mixed functional: + HF exchange: 0.20000 + VWN: 0.19000 + LYP: 0.81000 + Becke: 0.72000 + Slater: 0.80000 + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -68.599133217012 94.0001125446 1.13D-04 + 1 -645.866332457 5.68672D+00 -6.46D+02 1 + Virial theorem: -V/T = 2.007442 + MULPOP C 0.14; C 0.05; C 0.15; C 0.27; C 0.30; C 0.38; C 0.66; O -1.02; O -1.06; O -0.57; + C 0.97; C 1.35; O -0.75; H 0.25; H -0.22; H -0.22; H -0.20; H -0.21; H -0.08; H -0.12; + H -0.08; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.583378749028 94.0000443081 4.43D-05 + 2 -638.144291624 1.08693D+01 7.72D+00 2 + Virial theorem: -V/T = 1.988635 + MULPOP C -1.10; C -0.97; C -0.74; C -0.98; C -1.18; C -1.01; C -1.20; O 3.08; O 2.82; O -0.17; + C -1.22; C -1.43; O 0.64; H 0.44; H 0.47; H 0.41; H 0.42; H 0.43; H 0.42; H 0.45; + H 0.41; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -70.047836661483 94.0000541986 5.42D-05 + 3 -646.948342210 4.33111D+00 -8.80D+00 3 + Virial theorem: -V/T = 1.993516 + MULPOP C 0.02; C 0.23; C 0.03; C 0.27; C -0.73; C 0.67; C 0.29; O -1.18; O -1.04; O -0.38; + C -0.14; C 0.37; O 0.01; H 0.36; H 0.08; H 0.07; H 0.10; H 0.10; H 0.30; H 0.24; + H 0.31; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.596152876480 94.0000493354 4.93D-05 + 4 -648.046236623 1.30668D+00 -1.10D+00 4 + Virial theorem: -V/T = 2.001652 + MULPOP C -0.04; C -0.06; C -0.06; C -0.20; C -0.47; C 0.30; C 0.23; O -0.67; O -0.56; O -0.61; + C 0.69; C 0.76; O -0.78; H 0.37; H 0.14; H 0.14; H 0.13; H 0.16; H 0.20; H 0.17; + H 0.19; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.213596984946 94.0000523392 5.23D-05 + 5 -648.061201321 1.15430D+00 -1.50D-02 5 + Virial theorem: -V/T = 2.006601 + MULPOP C -0.22; C -0.03; C -0.12; C 0.07; C -0.39; C 0.05; C 0.33; O -0.45; O -0.59; O -0.50; + C 0.32; C 0.49; O -0.25; H 0.38; H 0.16; H 0.09; H 0.11; H 0.08; H 0.16; H 0.13; + H 0.16; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.378443837578 94.0000501826 5.02D-05 + 6 -648.129440172 3.64110D-01 -6.82D-02 6 + Virial theorem: -V/T = 2.004457 + MULPOP C -0.10; C -0.09; C -0.10; C -0.09; C -0.48; C 0.20; C 0.20; O -0.46; O -0.33; O -0.52; + C 0.36; C 0.44; O -0.55; H 0.39; H 0.16; H 0.14; H 0.13; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.393417159671 94.0000496595 4.97D-05 + 7 -648.136344299 1.41516D-01 -6.90D-03 7 + Virial theorem: -V/T = 2.004324 + MULPOP C -0.16; C -0.09; C -0.12; C -0.13; C -0.46; C 0.14; C 0.23; O -0.38; O -0.43; O -0.55; + C 0.38; C 0.53; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.15; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.371322446409 94.0000495901 4.96D-05 + 8 -648.137126544 6.54976D-02 -7.82D-04 8 + Virial theorem: -V/T = 2.004621 + MULPOP C -0.17; C -0.10; C -0.12; C -0.11; C -0.45; C 0.12; C 0.23; O -0.41; O -0.39; O -0.53; + C 0.42; C 0.49; O -0.51; H 0.38; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.367623445261 94.0000496607 4.97D-05 + 9 -648.137349182 1.77189D-02 -2.23D-04 9 + Virial theorem: -V/T = 2.004661 + MULPOP C -0.15; C -0.10; C -0.12; C -0.11; C -0.46; C 0.13; C 0.22; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369343644021 94.0000496270 4.96D-05 + 10 -648.137366378 6.85495D-03 -1.72D-05 10 + Virial theorem: -V/T = 2.004642 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.370101030653 94.0000496370 4.96D-05 + 11 -648.137369364 1.46443D-03 -2.99D-06 10 + Virial theorem: -V/T = 2.004631 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369933981524 94.0000496358 4.96D-05 + 12 -648.137369482 6.66186D-04 -1.18D-07 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369945318401 94.0000496358 4.96D-05 + 13 -648.137369510 2.13072D-04 -2.80D-08 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369962857188 94.0000496356 4.96D-05 + 14 -648.137369512 5.95237D-05 -2.22D-09 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369965711357 94.0000496358 4.96D-05 + 15 -648.137369512 3.29710D-05 -1.79D-10 10 + Virial theorem: -V/T = 2.004633 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.13; C 0.23; O -0.39; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.51; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.17; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.369964293819 94.0000496357 4.96D-05 + 16 -648.137369512 6.21941D-06 -6.59D-11 10 + + *** DIIS converged in 16 iterations ! + - total time used in SIRFCK : 25.88 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.20442275 -19.20083810 -19.15044027 -19.14680785 -10.33565900 + -10.33210405 -10.26961216 -10.22129795 -10.20836944 -10.20737800 + -10.20504813 -10.20150445 -10.18980183 -1.14224226 -1.12644050 + -1.04615803 -1.03773711 -0.88001166 -0.79048100 -0.78131009 + -0.74470751 -0.68010241 -0.64506114 -0.61069251 -0.58761505 + -0.52956573 -0.50994984 -0.49424818 -0.48964103 -0.47650290 + -0.47221384 -0.46219737 -0.45745950 -0.44826099 -0.41016738 + -0.40695882 -0.40353438 -0.39288672 -0.37887773 -0.36870944 + -0.36508597 -0.32388574 -0.31235068 -0.28737822 -0.28058806 + -0.27202885 -0.26202210 -0.05662285 -0.01606314 -0.00516078 + 0.04677360 0.06716936 + + E(LUMO) : -0.05662285 au (symmetry 1) + - E(HOMO) : -0.26202210 au (symmetry 1) + ------------------------------------------ + gap : 0.20539926 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 174.519 278.588 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.137369512315 + @ Nuclear repulsion: 782.661165278018 + @ Electronic energy: -1430.798534790334 + + @ Final gradient norm: 0.000006219408 + + + Date and time (Linux) : Mon Jan 6 04:58:33 2014 + Host name : wn448 + + (Only coefficients >0.0100 are printed.) + + Molecular orbitals for symmetry species 1 + ------------------------------------------ + + Orbital 43 44 45 46 47 48 49 + 2 C :1s 0.0132 0.0130 0.0023 -0.0015 -0.0024 0.0014 -0.0043 + 3 C :1s 0.0658 0.0328 -0.0058 -0.0081 -0.0128 0.0453 -0.0298 + 4 C :2px 0.0057 -0.0124 0.0511 -0.1839 -0.2156 -0.1833 -0.2705 + 5 C :2py 0.0111 -0.0186 -0.0034 0.1055 0.1177 0.1098 0.1450 + 6 C :2pz -0.0633 0.0362 -0.0191 0.0276 0.0294 0.0241 0.0382 + 7 C :2px 0.0083 -0.0441 0.0364 -0.1186 -0.1562 -0.2189 -0.3562 + 8 C :2py 0.0172 -0.0687 0.0021 0.0669 0.0843 0.1460 0.1880 + 9 C :2pz -0.0689 0.0031 -0.0074 0.0218 0.0257 0.0138 0.0663 + 10 C :1s -0.0203 -0.0049 0.0056 0.0027 -0.0011 -0.0010 0.0018 + 11 C :1s 0.0388 0.0111 -0.0197 -0.0043 0.0004 0.0024 -0.0057 + 12 C :1s 0.1237 -0.0176 -0.0178 -0.0210 0.0240 -0.0020 -0.0077 + 13 C :2px 0.0851 0.0222 -0.0594 0.1857 0.2276 -0.0772 -0.2749 + 14 C :2py 0.0878 0.0067 -0.0075 -0.1211 -0.1221 0.0454 0.1506 + 15 C :2pz 0.0761 0.0381 -0.0087 -0.0393 -0.0295 0.0137 0.0349 + 16 C :2px 0.0379 0.0180 -0.0279 0.1307 0.1680 -0.0936 -0.3760 + 17 C :2py 0.0120 0.0111 0.0050 -0.0813 -0.0945 0.0689 0.1815 + 18 C :2pz 0.0345 -0.0004 -0.0149 -0.0318 -0.0025 0.0019 0.0672 + 21 C :1s -0.0233 -0.0503 0.0123 0.0032 0.0086 -0.0110 0.0047 + 22 C :2px 0.0466 0.0175 0.0414 0.0811 -0.2709 -0.0781 0.2518 + 23 C :2py -0.0008 0.0024 -0.0316 -0.0489 0.1519 0.0436 -0.1413 + 24 C :2pz 0.0400 0.0009 -0.0046 -0.0163 0.0405 0.0108 -0.0377 + 25 C :2px 0.0210 0.0056 0.0317 0.0540 -0.1923 -0.1032 0.3378 + 26 C :2py -0.0139 -0.0066 -0.0186 -0.0299 0.1134 0.0446 -0.1814 + 27 C :2pz 0.0118 -0.0175 -0.0014 -0.0102 0.0265 0.0164 -0.0489 + 28 C :1s 0.0101 -0.0052 -0.0014 -0.0007 0.0010 0.0001 -0.0002 + 29 C :1s -0.0209 0.0101 0.0049 0.0028 -0.0027 0.0006 -0.0004 + 30 C :1s -0.0570 0.0358 0.0057 0.0022 -0.0151 0.0136 -0.0172 + 31 C :2px -0.0007 0.0221 0.0182 0.2727 -0.0517 0.2487 0.0204 + 32 C :2py -0.0784 -0.0075 0.0154 -0.1453 0.0229 -0.1386 -0.0122 + 33 C :2pz -0.0420 0.0029 -0.0071 -0.0378 0.0064 -0.0371 -0.0028 + 34 C :2px -0.0014 0.0208 0.0077 0.1925 -0.0387 0.2944 0.0271 + 35 C :2py -0.0517 0.0054 0.0032 -0.1034 0.0148 -0.1588 -0.0215 + 36 C :2pz -0.0087 0.0063 -0.0072 -0.0281 0.0010 -0.0410 -0.0023 + 37 C :1s 0.0004 -0.0032 -0.0267 -0.0006 -0.0042 0.0017 -0.0050 + 38 C :1s -0.0028 0.0051 0.0435 0.0016 0.0056 -0.0029 0.0056 + 39 C :1s 0.0074 0.0248 0.2353 0.0065 0.0296 -0.0001 0.0535 + 40 C :2px 0.0118 0.0067 -0.0070 0.0007 -0.0100 0.0045 -0.0078 + 41 C :2py 0.0062 -0.0419 -0.1984 -0.0017 -0.0394 0.0162 -0.0259 + 42 C :2pz 0.0006 -0.0012 0.0491 -0.0024 0.0079 -0.0002 0.0051 + 43 C :2px 0.0009 0.0077 0.0074 0.0051 -0.0168 0.0092 -0.0246 + 44 C :2py 0.0028 -0.0419 -0.1535 0.0017 -0.0330 0.0198 -0.0412 + 45 C :2pz -0.0203 0.0012 0.0364 0.0062 0.0097 -0.0206 0.0357 + 46 C :1s 0.0175 -0.0253 0.0074 0.0005 0.0008 0.0006 -0.0019 + 47 C :1s -0.0347 0.0367 -0.0230 -0.0029 -0.0029 0.0011 0.0041 + 48 C :1s -0.1114 0.2740 -0.0515 -0.0019 0.0073 -0.0382 0.0616 + 49 C :2px -0.0265 0.0388 -0.0214 -0.2975 0.0697 0.2044 0.0117 + 50 C :2py -0.0243 0.0831 -0.0301 0.1593 -0.0386 -0.1164 -0.0017 + 51 C :2pz 0.1283 0.1322 -0.0087 0.0200 -0.0081 -0.0238 -0.0111 + 52 C :2px 0.0127 0.0462 0.0036 -0.2202 0.0474 0.2876 -0.0052 + 53 C :2py 0.0430 0.0633 -0.0132 0.1120 -0.0467 -0.1128 -0.0330 + 54 C :2pz 0.1263 0.1843 -0.0019 0.0168 -0.0254 -0.0205 -0.0744 + 56 C :1s 0.0007 -0.0222 -0.0086 0.0022 -0.0059 0.0005 -0.0009 + 57 C :1s 0.0548 0.0215 0.0521 0.0056 -0.0082 -0.0114 -0.0258 + 58 C :2px -0.0604 -0.0173 -0.0521 -0.0741 0.2628 -0.1991 0.2822 + 59 C :2py -0.0175 0.0203 0.0842 0.0551 -0.1743 0.1220 -0.1731 + 60 C :2pz -0.1159 -0.0689 0.0132 0.0223 -0.0357 0.0241 -0.0354 + 61 C :2px -0.0268 -0.0276 -0.0357 -0.0496 0.1883 -0.2311 0.3487 + 62 C :2py -0.0208 -0.0218 0.0145 0.0204 -0.0637 0.0900 -0.1396 + 63 C :2pz 0.0370 -0.0304 0.0172 0.0054 -0.0303 0.0484 -0.1150 + 65 O :1s 0.0029 -0.0107 0.0023 0.0012 0.0000 -0.0004 0.0006 + 66 O :1s -0.0175 0.0302 -0.0059 0.0033 -0.0050 -0.0052 -0.0150 + 67 O :2px -0.0155 0.2785 -0.0609 0.1682 -0.0241 -0.2435 0.0260 + 68 O :2py -0.0129 0.4926 -0.0983 -0.1250 0.0008 0.1222 -0.0148 + 69 O :2pz 0.0564 0.1260 -0.0250 -0.0430 0.0048 0.0386 -0.0027 + 70 O :2px -0.0091 0.1819 -0.0420 0.1252 -0.0191 -0.2383 0.0192 + 71 O :2py -0.0082 0.3222 -0.0675 -0.0906 0.0022 0.1191 -0.0088 + 72 O :2pz 0.0390 0.0697 -0.0143 -0.0311 0.0055 0.0383 0.0045 + 74 O :1s 0.0003 -0.0038 -0.0100 0.0051 -0.0161 0.0028 -0.0053 + 75 O :1s 0.0055 0.0033 0.0320 0.0034 -0.0020 -0.0032 0.0076 + 76 O :2px -0.0813 -0.0924 -0.4422 0.0047 -0.0801 0.0087 -0.0332 + 77 O :2py -0.0776 -0.0717 -0.3326 -0.0090 -0.0089 -0.0059 -0.0166 + 78 O :2pz -0.3422 0.0286 0.1649 0.0492 0.0053 -0.0013 -0.1324 + 79 O :2px -0.0586 -0.0604 -0.2973 0.0048 -0.0616 0.0132 -0.0384 + 80 O :2py -0.0544 -0.0455 -0.2080 -0.0046 -0.0082 -0.0042 -0.0129 + 81 O :2pz -0.2493 0.0190 0.1091 0.0334 0.0029 0.0059 -0.1283 + 82 O :1s 0.0167 0.0091 -0.0014 -0.0013 0.0017 -0.0013 0.0005 + 83 O :1s -0.0425 -0.0052 0.0011 0.0025 -0.0043 0.0029 -0.0017 + 84 O :1s -0.0519 -0.2037 0.0360 0.0121 -0.0060 0.0134 0.0003 + 85 O :2px 0.0479 0.0591 -0.0127 0.0153 -0.0227 -0.1552 -0.0113 + 86 O :2py -0.0490 0.1862 -0.0421 -0.0171 0.0051 0.0753 0.0058 + 87 O :2pz 0.0792 -0.1845 0.0395 0.0047 0.0144 0.0223 0.0030 + 88 O :2px 0.0272 0.0594 -0.0132 0.0103 -0.0165 -0.1485 0.0030 + 89 O :2py -0.0426 0.1776 -0.0359 -0.0139 0.0046 0.0696 0.0013 + 90 O :2pz 0.0388 -0.1568 0.0375 0.0058 0.0065 0.0266 0.0012 + 92 C :1s 0.0236 0.0205 -0.0106 -0.0042 0.0005 -0.0011 0.0011 + 93 C :1s -0.0174 -0.0261 -0.0190 -0.0060 0.0222 -0.0182 0.0552 + 94 C :2px -0.0137 -0.0177 0.0051 0.0065 0.0097 0.2941 -0.0087 + 95 C :2py -0.0060 -0.0291 0.0117 0.0012 -0.0042 -0.1448 0.0048 + 96 C :2pz -0.0556 -0.0294 0.0145 0.0071 -0.0045 -0.0424 -0.0012 + 97 C :2px 0.0018 0.1110 -0.0126 0.0084 -0.0049 0.2240 -0.0324 + 98 C :2py -0.0005 0.2196 -0.0287 -0.0135 -0.0052 -0.1126 -0.0094 + 99 C :2pz 0.0471 0.0129 0.0077 -0.0063 -0.0021 -0.0207 -0.0003 + 100 C :1s -0.0013 -0.0043 -0.0207 -0.0046 0.0140 -0.0134 0.0211 + 101 C :1s 0.0077 0.0036 0.0480 0.0128 -0.0403 0.0375 -0.0474 + 102 C :1s -0.0048 0.0365 0.0830 0.0151 -0.0494 0.0766 -0.1741 + 103 C :2px -0.0283 -0.0076 -0.0145 -0.0242 0.1005 -0.0631 0.1138 + 104 C :2py -0.0231 0.0127 0.0805 0.0057 0.0118 -0.0064 0.0362 + 105 C :2pz -0.0677 -0.0065 -0.0160 0.0196 -0.0135 -0.0131 0.1374 + 106 C :2px -0.0125 -0.0521 -0.2021 -0.0081 -0.0020 -0.0368 0.0853 + 107 C :2py -0.0070 -0.0091 -0.0356 -0.0043 0.0088 -0.0124 0.0256 + 108 C :2pz -0.0367 0.0139 0.0426 0.0030 -0.0011 -0.0007 0.1464 + 109 O :1s -0.0003 0.0075 0.0177 0.0060 -0.0189 0.0095 -0.0143 + 110 O :1s 0.0014 -0.0149 -0.0206 -0.0133 0.0458 -0.0206 0.0300 + 111 O :1s 0.0059 -0.0579 -0.2187 -0.0253 0.0507 -0.0498 0.0901 + 112 O :2px 0.0972 -0.0370 -0.1906 0.0170 -0.1203 0.0301 -0.0381 + 113 O :2py 0.1400 0.0212 0.0610 -0.0451 0.1444 -0.0426 0.0357 + 114 O :2pz 0.4618 -0.0185 0.0089 -0.0302 0.0250 0.0051 -0.0618 + 115 O :2px 0.0672 -0.0457 -0.2064 0.0114 -0.0903 0.0174 -0.0160 + 116 O :2py 0.0964 0.0205 0.0563 -0.0349 0.1173 -0.0462 0.0486 + 117 O :2pz 0.3443 -0.0026 0.0136 -0.0216 0.0168 0.0056 -0.0624 + 118 H :1s 0.0386 -0.0040 -0.0002 -0.0009 0.0039 -0.0031 -0.0013 + 119 H :1s 0.0307 0.0621 -0.0185 -0.0062 0.0033 -0.0085 -0.0002 + 120 H :1s -0.0441 0.0111 -0.0093 0.0023 -0.0008 -0.0015 0.0021 + 121 H :1s -0.0297 -0.0440 0.0005 0.0041 0.0001 0.0041 0.0026 + 122 H :1s -0.0188 -0.0253 -0.0069 0.0028 0.0013 -0.0021 0.0018 + 123 H :1s -0.0443 -0.0337 -0.0099 0.0023 0.0113 -0.0138 0.0144 + 124 H :1s -0.0074 -0.0121 0.0097 0.0021 -0.0008 0.0004 0.0004 + 126 H :1s 0.0519 0.0028 -0.0085 -0.0044 0.0023 0.0007 -0.0003 + 127 H :1s 0.0585 0.0034 -0.0136 -0.0056 0.0027 0.0014 0.0006 + 128 H :1s 0.0064 -0.0175 -0.0485 -0.0033 -0.0088 0.0056 -0.0272 + 129 H :1s 0.0251 0.0033 -0.0731 -0.0116 -0.0055 0.0028 -0.0676 + 130 H :1s 0.0081 0.0097 0.0213 0.0020 -0.0051 0.0041 -0.0076 + 131 H :1s 0.0072 0.0002 -0.0322 -0.0011 -0.0057 0.0058 -0.0160 + 132 H :1s -0.0098 -0.0082 -0.0506 0.0021 -0.0052 -0.0059 0.0293 + 133 H :1s -0.0407 -0.0069 -0.0693 0.0054 -0.0025 -0.0272 0.0822 + + + + >>>> Total CPU time used in SIRIUS : 174.92 seconds + >>>> Total wall time used in SIRIUS : 279.06 seconds + + + Date and time (Linux) : Mon Jan 6 04:58:33 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.000000 0.000000 0.000000 + + Center of mass gauge origin : 0.000000 0.000000 0.000000 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 04:58:33 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:00:47 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.2693173727 -3.0995957703 2.0133262459 + C -2.1380782019 -1.5831185937 -3.0318006949 + C -3.3785141822 -4.6057558106 0.1469127633 + C -3.3176653515 -3.8434798764 -2.3724702988 + C 3.7197843911 4.4535368151 -3.1494541475 + C -1.0764981326 -0.8119875692 1.3851747936 + C -1.0004852660 -0.0941485046 -1.1626402505 + O 0.0000000000 0.0000000000 5.7188356089 + O 3.9514431735 0.0000000000 -2.2084979336 + O 0.9913842227 2.9126030559 2.8664061772 + C -0.0035952573 0.6678656687 3.5144579990 + C 2.6846828380 1.9264865551 -2.3943724504 + O 0.1021938101 2.1621687821 -1.9761809379 + H 1.5843837935 3.5936407512 4.4846036843 + H -2.3456293192 -3.7232584549 3.9736108315 + H -2.0922509879 -0.9903171558 -4.9970404374 + H -4.2910000795 -6.3723173112 0.6661927728 + H -4.1850346385 -5.0125926249 -3.8220657653 + H 3.3798137343 5.8293971899 -1.6471631713 + H 5.7610163080 4.2958612248 -3.4437371299 + H 2.8451177844 5.0703519748 -4.9147329753 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -648.1373695123 au (Hartrees) + -17636.71498263 eV + -1701684.4013 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3134488767 au + Mass-velocity correction: -1.6506707594 au + + Total relativistic correction: -0.3372218827 au (0.0520%) + Non-relativistic + relativistic energy: -648.4745913950 au + + + + + Molecular gradient (au) + ----------------------- + + C 0.0053116038 0.0087229231 0.0013759298 + C -0.0010150400 0.0000296805 -0.0003383617 + C -0.0000289128 0.0025714075 -0.0078619786 + C 0.0019420333 0.0015362278 0.0040425719 + C -0.0093969758 0.0009352867 0.0008190414 + C -0.0008810780 0.0001182232 -0.0087081547 + C 0.0242872373 0.0129401813 0.0052685758 + O 0.0024360974 0.0147354047 -0.0335881734 + O 0.0088138539 0.0104239990 -0.0044389651 + O -0.0123642950 -0.0219892820 0.0004950550 + C 0.0139042127 0.0184964123 0.0333485137 + C -0.0234701925 -0.0306799159 0.0098898608 + O -0.0064130212 0.0101611128 -0.0007167154 + H -0.0058453767 -0.0122499983 0.0003883757 + H -0.0024870183 -0.0052830665 0.0024018093 + H -0.0018758079 -0.0023863611 -0.0028222779 + H -0.0009327085 -0.0017029064 -0.0001407106 + H -0.0006212073 -0.0013069851 -0.0004245716 + H 0.0039726726 -0.0018923011 0.0018923855 + H 0.0020005705 0.0010170006 0.0000922162 + H 0.0026662617 -0.0041933193 -0.0010150967 + + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 0.948663 2.411260 8.043098 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.52406561 -1.33204183 -4.44321328 + y 0.39247751 0.99757826 3.32756290 + z -0.68649671 -1.74490048 -5.82036149 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:38 73 % + TWOTEX 00:00:35 26 % + + TOTAL 00:02:14 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 14 seconds + >>>> Total wall time used in ABACUS: 2 minutes 14 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4027117988 -3.0847179077 2.0274776270 + C -2.0821527059 -1.6944294288 -3.0471061037 + C -3.5080255360 -4.6076040207 0.1793699505 + C -3.3467690560 -3.9097011624 -2.3663387846 + C 3.7029384075 4.5807075326 -3.1793653905 + C -1.1195510709 -0.8450723580 1.3792686408 + C -0.9940268040 -0.1719002926 -1.1868033145 + O -0.0737424260 -0.0773251470 5.7412673233 + O 4.0871368855 0.1276304488 -2.0929522766 + O 1.2262667837 2.7886752734 2.8567182039 + C 0.0062155083 0.5985435572 3.5053499974 + C 2.7771801995 2.0202652663 -2.3761577825 + O 0.1581455283 2.0812249932 -2.0198983385 + H 1.8697563769 3.4972618429 4.4513720079 + H -2.5188620559 -3.6326893634 4.0022499667 + H -1.9559452504 -1.1260666750 -5.0139886218 + H -4.4828790048 -6.3300328957 0.7241519113 + H -4.2032256387 -5.0835691003 -3.8146652934 + H 3.2225511896 5.9839850756 -1.7323181469 + H 5.7529503521 4.5186422592 -3.4313815794 + H 2.8065013822 5.1415124487 -4.9568853125 + + + + + + Optimization information + ------------------------ + + Iteration number : 0 + End of optimization : F + Energy at this geometry is : -648.137370 + Norm of gradient : 0.083829 + Norm of step : 0.500000 + Updated trust radius : 0.500000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32730529 ( 82.4% ) + Megabytes written: 499.846 + + >>> Time used in TWOINT is 14.11 seconds + >>>> Total CPU time used in HERMIT: 14.76 seconds + >>>> Total wall time used in HERMIT: 14.77 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.337313819948 94.0000672842 6.73D-05 + 1 -648.131333479 3.16420D-01 6.04D-03 1 + Virial theorem: -V/T = 2.004850 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.45; C 0.13; C 0.23; O -0.40; O -0.39; O -0.54; + C 0.40; C 0.50; O -0.52; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.315018471811 94.0000674586 6.75D-05 + 2 -648.144475161 4.94676D-02 -1.31D-02 2 + Virial theorem: -V/T = 2.005218 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.43; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.334891462127 94.0000673489 6.73D-05 + 3 -648.144578309 4.85478D-02 -1.03D-04 3 + Virial theorem: -V/T = 2.004925 + MULPOP C -0.15; C -0.09; C -0.11; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.39; O -0.56; + C 0.41; C 0.51; O -0.54; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325179977709 94.0000673634 6.74D-05 + 4 -648.144702504 1.63683D-02 -1.24D-04 4 + Virial theorem: -V/T = 2.005071 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.324585809068 94.0000673688 6.74D-05 + 5 -648.144713649 8.12790D-03 -1.11D-05 5 + Virial theorem: -V/T = 2.005077 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.39; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325252883587 94.0000673716 6.74D-05 + 6 -648.144716822 2.51582D-03 -3.17D-06 6 + Virial theorem: -V/T = 2.005068 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325070017487 94.0000673721 6.74D-05 + 7 -648.144717167 6.05059D-04 -3.45D-07 7 + Virial theorem: -V/T = 2.005070 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325225178365 94.0000673703 6.74D-05 + 8 -648.144717186 2.64143D-04 -1.91D-08 8 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325188843469 94.0000673703 6.74D-05 + 9 -648.144717189 1.31434D-04 -3.53D-09 9 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325176370990 94.0000673706 6.74D-05 + 10 -648.144717190 3.64843D-05 -8.99D-10 10 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325178200421 94.0000673705 6.74D-05 + 11 -648.144717190 1.49975D-05 -7.00D-11 10 + Virial theorem: -V/T = 2.005069 + MULPOP C -0.16; C -0.10; C -0.12; C -0.12; C -0.46; C 0.12; C 0.24; O -0.41; O -0.40; O -0.55; + C 0.42; C 0.52; O -0.53; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.325179667724 94.0000673705 6.74D-05 + 12 -648.144717190 3.65756D-06 -1.48D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 44.17 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19917428 -19.19908579 -19.14836898 -19.14715331 -10.33719052 + -10.33280503 -10.27119520 -10.22298886 -10.21024551 -10.20746346 + -10.20559204 -10.20264276 -10.19403435 -1.12535128 -1.11548866 + -1.03842690 -1.02825829 -0.87944090 -0.78889972 -0.78117034 + -0.74645562 -0.67868077 -0.64427261 -0.60942535 -0.58697263 + -0.52910442 -0.50703966 -0.49426744 -0.48437250 -0.47231032 + -0.46893864 -0.45704216 -0.45257763 -0.44795136 -0.41253264 + -0.40585506 -0.40214456 -0.39081926 -0.37927951 -0.36715667 + -0.36267272 -0.32106294 -0.30890734 -0.28507234 -0.28062850 + -0.27119810 -0.26139569 -0.06007968 -0.01580941 -0.00537379 + 0.04280523 0.06462713 + + E(LUMO) : -0.06007968 au (symmetry 1) + - E(HOMO) : -0.26139569 au (symmetry 1) + ------------------------------------------ + gap : 0.20131600 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 128.325 128.735 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.144717190211 + @ Nuclear repulsion: 777.860925029453 + @ Electronic energy: -1426.005642219664 + + @ Final gradient norm: 0.000003657557 + + + Date and time (Linux) : Mon Jan 6 05:03:13 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 128.34 seconds + >>>> Total wall time used in SIRIUS : 128.82 seconds + + + Date and time (Linux) : Mon Jan 6 05:03:13 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.60000 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.017936 -0.020419 0.006219 + + Center of mass gauge origin : 0.017936 -0.020419 0.006219 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:03:13 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:05:15 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:33 27 % + + TOTAL 00:02:02 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 2 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4527559884 -3.0755892566 2.0273096715 + C -2.0953014649 -1.8316898020 -3.0831780016 + C -3.6365591152 -4.5977066019 0.2308579536 + C -3.4580467413 -3.9728011077 -2.3382054602 + C 3.6749946453 4.7107204301 -3.0803248834 + C -1.0622181641 -0.9133974777 1.3167164360 + C -0.8909711726 -0.3323432196 -1.2767593423 + O -0.1596323072 -0.0184994475 5.6875782801 + O 4.2897070841 0.2496409148 -2.0077875593 + O 1.4382249746 2.6760632637 2.7197897403 + C 0.1031264725 0.5349819229 3.4098539698 + C 2.8929158904 2.0665812490 -2.3906283361 + O 0.2448799132 1.9251294466 -2.1529593045 + H 2.0693748050 3.4717146499 4.2806411265 + H -2.5785302530 -3.5250965561 4.0236287007 + H -1.9448883439 -1.3026240579 -5.0565238930 + H -4.6979142108 -6.2506618967 0.8291022433 + H -4.3600042542 -5.1496764324 -3.7553132980 + H 2.9806579363 6.0418800862 -1.6361683068 + H 5.7395265100 4.8087476112 -3.2112786646 + H 2.8251650504 5.2599666279 -4.8869863884 + + + + + + Optimization information + ------------------------ + + Iteration number : 1 + End of optimization : F + Energy at this geometry is : -648.144717 + Energy change from last geom. : -0.007348 + Norm of gradient : 0.026961 + Norm of step : 0.599994 + Updated trust radius : 0.600000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32592941 ( 82.1% ) + Megabytes written: 497.747 + + >>> Time used in TWOINT is 12.90 seconds + >>>> Total CPU time used in HERMIT: 13.10 seconds + >>>> Total wall time used in HERMIT: 13.15 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.306660781866 94.0000014257 1.43D-06 + 1 -648.123918837 4.01740D-01 2.08D-02 1 + Virial theorem: -V/T = 2.005114 + MULPOP C -0.16; C -0.10; C -0.11; C -0.12; C -0.46; C 0.12; C 0.25; O -0.41; O -0.39; O -0.55; + C 0.43; C 0.52; O -0.54; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.287475087408 94.0000022132 2.21D-06 + 2 -648.145286117 5.99041D-02 -2.14D-02 2 + Virial theorem: -V/T = 2.005456 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.45; C 0.10; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.54; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.305865518525 94.0000023296 2.33D-06 + 3 -648.145125725 9.95184D-02 1.60D-04 3 + Virial theorem: -V/T = 2.005199 + MULPOP C -0.15; C -0.11; C -0.11; C -0.12; C -0.46; C 0.12; C 0.26; O -0.44; O -0.39; O -0.56; + C 0.45; C 0.52; O -0.56; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.297816725719 94.0000023082 2.31D-06 + 4 -648.145596950 2.14967D-02 -4.71D-04 4 + Virial theorem: -V/T = 2.005309 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.294722708022 94.0000023551 2.36D-06 + 5 -648.145618367 7.21854D-03 -2.14D-05 5 + Virial theorem: -V/T = 2.005355 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.295975381731 94.0000023413 2.34D-06 + 6 -648.145621055 2.65589D-03 -2.69D-06 6 + Virial theorem: -V/T = 2.005337 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296014244235 94.0000023449 2.34D-06 + 7 -648.145621455 8.48741D-04 -4.00D-07 7 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.295998613827 94.0000023455 2.35D-06 + 8 -648.145621484 5.25733D-04 -2.91D-08 8 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296030703736 94.0000023455 2.35D-06 + 9 -648.145621498 1.24324D-04 -1.40D-08 9 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296006933521 94.0000023455 2.35D-06 + 10 -648.145621499 3.08779D-05 -9.52D-10 10 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296007208108 94.0000023455 2.35D-06 + 11 -648.145621499 1.59982D-05 -6.30D-11 10 + Virial theorem: -V/T = 2.005336 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.296009887993 94.0000023455 2.35D-06 + 12 -648.145621499 3.27361D-06 -1.91D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 62.10 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19888574 -19.19611892 -19.14784658 -19.14732600 -10.33828036 + -10.33367865 -10.27264224 -10.22341252 -10.21138633 -10.20742167 + -10.20572010 -10.20319133 -10.19691874 -1.11683478 -1.10809305 + -1.03399487 -1.02338730 -0.87850299 -0.78803886 -0.78085997 + -0.74690404 -0.67874295 -0.64316082 -0.60886909 -0.58657647 + -0.52867021 -0.50593315 -0.49385551 -0.48224817 -0.46974993 + -0.46723727 -0.45506072 -0.44878126 -0.44687878 -0.41434024 + -0.40524344 -0.39978733 -0.38989856 -0.37848096 -0.36573374 + -0.36169403 -0.32033666 -0.30775020 -0.28416823 -0.28078053 + -0.27027398 -0.25942023 -0.06243975 -0.01659739 -0.00515894 + 0.04042846 0.06194812 + + E(LUMO) : -0.06243975 au (symmetry 1) + - E(HOMO) : -0.25942023 au (symmetry 1) + ------------------------------------------ + gap : 0.19698048 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 125.379 125.888 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.145621499396 + @ Nuclear repulsion: 775.358794616630 + @ Electronic energy: -1423.504416116026 + + @ Final gradient norm: 0.000003273614 + + + Date and time (Linux) : Mon Jan 6 05:07:35 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 125.39 seconds + >>>> Total wall time used in SIRIUS : 126.05 seconds + + + Date and time (Linux) : Mon Jan 6 05:07:35 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.59999 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.055082 -0.045887 -0.020965 + + Center of mass gauge origin : 0.055082 -0.045887 -0.020965 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:07:35 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:09:45 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:32 72 % + TWOTEX 00:00:35 28 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4698443462 -3.0728622303 2.0181959408 + C -2.0935133269 -1.8261702710 -3.0887601300 + C -3.6344082489 -4.5991326664 0.2157173746 + C -3.4420911877 -3.9763849296 -2.3525189136 + C 3.6576195085 4.7150930965 -3.1147693677 + C -1.1061496988 -0.8907323469 1.3205918793 + C -0.9343154349 -0.3041045433 -1.2732291383 + O -0.1865012978 -0.0383289619 5.6922925239 + O 4.2992513380 0.3023836628 -1.8410273905 + O 1.4905673461 2.6256384818 2.7399910393 + C 0.0163721411 0.5669619011 3.4249717480 + C 2.9092046787 2.1134599942 -2.2501087341 + O 0.2507703005 1.9279168753 -2.1511895554 + H 2.2382241513 3.3588179590 4.2826109094 + H -2.5883203078 -3.5135097759 4.0143467723 + H -1.9245155296 -1.2943846161 -5.0583936059 + H -4.6817750496 -6.2607442950 0.8053045092 + H -4.3372204154 -5.1510011034 -3.7751305643 + H 2.9833165141 6.1128822729 -1.7333754915 + H 5.7122051819 4.8180990763 -3.2945686727 + H 2.7628749495 5.1614427660 -4.9315864490 + + + + + + Optimization information + ------------------------ + + Iteration number : 2 + End of optimization : F + Energy at this geometry is : -648.145621 + Energy change from last geom. : -0.000904 + Norm of gradient : 0.023646 + Norm of step : 0.353304 + Updated trust radius : 0.599994 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32619753 ( 82.2% ) + Megabytes written: 498.160 + + >>> Time used in TWOINT is 13.16 seconds + >>>> Total CPU time used in HERMIT: 13.38 seconds + >>>> Total wall time used in HERMIT: 15.82 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.300674201079 93.9999974423 -2.56D-06 + 1 -648.139257780 2.13857D-01 6.36D-03 1 + Virial theorem: -V/T = 2.005269 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299943244956 93.9999972432 -2.76D-06 + 2 -648.145547759 2.85591D-02 -6.29D-03 2 + Virial theorem: -V/T = 2.005320 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.27; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300688535401 93.9999971381 -2.86D-06 + 3 -648.145517219 4.83359D-02 3.05D-05 3 + Virial theorem: -V/T = 2.005302 + MULPOP C -0.16; C -0.11; C -0.11; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.39; O -0.58; + C 0.44; C 0.53; O -0.56; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300792271040 93.9999972054 -2.79D-06 + 4 -648.145631339 9.70864D-03 -1.14D-04 4 + Virial theorem: -V/T = 2.005308 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299617474677 93.9999972040 -2.80D-06 + 5 -648.145635221 4.95048D-03 -3.88D-06 5 + Virial theorem: -V/T = 2.005323 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300381686701 93.9999971993 -2.80D-06 + 6 -648.145636503 5.83500D-04 -1.28D-06 6 + Virial theorem: -V/T = 2.005313 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300233341973 93.9999971992 -2.80D-06 + 7 -648.145636522 3.11066D-04 -1.93D-08 7 + Virial theorem: -V/T = 2.005315 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300283334049 93.9999971992 -2.80D-06 + 8 -648.145636529 9.11783D-05 -6.16D-09 8 + Virial theorem: -V/T = 2.005314 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300279356130 93.9999971993 -2.80D-06 + 9 -648.145636529 4.64914D-05 -4.60D-10 9 + Virial theorem: -V/T = 2.005314 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300278476488 93.9999971993 -2.80D-06 + 10 -648.145636529 1.74893D-05 -1.45D-10 10 + Virial theorem: -V/T = 2.005314 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300278949343 93.9999971993 -2.80D-06 + 11 -648.145636529 6.83983D-06 -1.09D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 80.33 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19779813 -19.19413092 -19.14741656 -19.14726563 -10.33826782 + -10.33376142 -10.27265892 -10.22287663 -10.21115010 -10.20681171 + -10.20520299 -10.20262267 -10.19693450 -1.11523147 -1.10647808 + -1.03346184 -1.02327030 -0.87846877 -0.78809433 -0.78119187 + -0.74716409 -0.67886241 -0.64285275 -0.60888248 -0.58691168 + -0.52872408 -0.50576065 -0.49383800 -0.48176337 -0.46931157 + -0.46647562 -0.45476891 -0.44857553 -0.44650079 -0.41467570 + -0.40530781 -0.40003399 -0.38897728 -0.37940630 -0.36465149 + -0.36025004 -0.32071663 -0.30768826 -0.28437006 -0.28054253 + -0.27022680 -0.25803043 -0.06242387 -0.01570305 -0.00398513 + 0.04040745 0.06201154 + + E(LUMO) : -0.06242387 au (symmetry 1) + - E(HOMO) : -0.25803043 au (symmetry 1) + ------------------------------------------ + gap : 0.19560657 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 116.971 117.964 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.145636529240 + @ Nuclear repulsion: 775.943795429853 + @ Electronic energy: -1424.089431959093 + + @ Final gradient norm: 0.000006839834 + + + Date and time (Linux) : Mon Jan 6 05:12:00 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 116.98 seconds + >>>> Total wall time used in SIRIUS : 118.10 seconds + + + Date and time (Linux) : Mon Jan 6 05:12:00 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Step rejected because ratio between + actual energy change : -0.00001503 + and predicted energy change : -0.00090327 + is : 0.02 + Minimum for quadratic model : 0.501474 + Norm of new step : 0.177173 + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32605859 ( 82.1% ) + Megabytes written: 497.949 + + >>> Time used in TWOINT is 13.44 seconds + >>>> Total CPU time used in HERMIT: 14.13 seconds + >>>> Total wall time used in HERMIT: 14.22 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.299975714379 94.0000028835 2.88D-06 + 1 -648.144496207 1.06548D-01 1.14D-03 1 + Virial theorem: -V/T = 2.005311 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.298861787293 94.0000030287 3.03D-06 + 2 -648.146060400 1.13187D-02 -1.56D-03 2 + Virial theorem: -V/T = 2.005324 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.300543701733 94.0000030426 3.04D-06 + 3 -648.146075083 7.94672D-03 -1.47D-05 3 + Virial theorem: -V/T = 2.005305 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.54; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299045093126 94.0000030382 3.04D-06 + 4 -648.146077471 5.12758D-03 -2.39D-06 4 + Virial theorem: -V/T = 2.005322 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299426245957 94.0000030411 3.04D-06 + 5 -648.146078708 2.09629D-03 -1.24D-06 5 + Virial theorem: -V/T = 2.005318 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.42; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299524112608 94.0000030398 3.04D-06 + 6 -648.146078935 4.05347D-04 -2.27D-07 6 + Virial theorem: -V/T = 2.005316 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299500115822 94.0000030408 3.04D-06 + 7 -648.146078943 1.95595D-04 -8.07D-09 7 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299500592154 94.0000030406 3.04D-06 + 8 -648.146078946 6.70989D-05 -2.45D-09 8 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299504651366 94.0000030405 3.04D-06 + 9 -648.146078946 2.64724D-05 -2.58D-10 9 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299502991807 94.0000030405 3.04D-06 + 10 -648.146078946 1.26335D-05 -3.18D-11 10 + Virial theorem: -V/T = 2.005317 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.299502989477 94.0000030405 3.04D-06 + 11 -648.146078946 2.79680D-06 -7.73D-12 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 98.03 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19843264 -19.19515951 -19.14742278 -19.14730731 -10.33823147 + -10.33363412 -10.27266653 -10.22308683 -10.21126508 -10.20709695 + -10.20545784 -10.20289639 -10.19682654 -1.11629601 -1.10745338 + -1.03372694 -1.02354389 -0.87850500 -0.78810544 -0.78112705 + -0.74716712 -0.67890277 -0.64310216 -0.60894707 -0.58682950 + -0.52873035 -0.50587068 -0.49395490 -0.48206033 -0.46957239 + -0.46690558 -0.45500903 -0.44876068 -0.44674155 -0.41459264 + -0.40527548 -0.39994694 -0.38948722 -0.37897568 -0.36521913 + -0.36101527 -0.32057887 -0.30772737 -0.28427272 -0.28063548 + -0.27025102 -0.25875204 -0.06229852 -0.01607157 -0.00427483 + 0.04094759 0.06191789 + + E(LUMO) : -0.06229852 au (symmetry 1) + - E(HOMO) : -0.25875204 au (symmetry 1) + ------------------------------------------ + gap : 0.19645352 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 119.041 120.879 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146078945910 + @ Nuclear repulsion: 775.703338273524 + @ Electronic energy: -1423.849417219433 + + @ Final gradient norm: 0.000002796801 + + + Date and time (Linux) : Mon Jan 6 05:14:15 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 119.06 seconds + >>>> Total wall time used in SIRIUS : 120.98 seconds + + + Date and time (Linux) : Mon Jan 6 05:14:15 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + +Acceptable step has been found. + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.051515 -0.042296 -0.010304 + + Center of mass gauge origin : 0.051515 -0.042296 -0.010304 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:14:15 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:16:25 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:34 73 % + TWOTEX 00:00:34 26 % + REST 00:00:01 1 % + + TOTAL 00:02:08 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 8 seconds + >>>> Total wall time used in ABACUS: 2 minutes 10 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4241760060 -3.0765452415 2.0168939974 + C -2.1249906604 -1.8042571010 -3.0878267288 + C -3.5929684447 -4.6057491618 0.2205724467 + C -3.4452899180 -3.9657484900 -2.3442017279 + C 3.6846958753 4.6724606974 -3.0631242730 + C -1.0877032348 -0.8825087760 1.3121672397 + C -0.9707421348 -0.2718372614 -1.2783769729 + O -0.1290275168 -0.0174867910 5.6694086892 + O 4.2475219140 0.2171549988 -1.9574322604 + O 1.3847587476 2.7126613862 2.7155977682 + C 0.0537112797 0.5737437113 3.4082156975 + C 2.8854047760 2.0492548836 -2.3424476261 + O 0.2335187857 1.9368086261 -2.1767017426 + H 2.0789523176 3.4883142070 4.2564459836 + H -2.5107809500 -3.5370876584 4.0104827493 + H -1.9882183485 -1.2661629940 -5.0589301146 + H -4.6080743601 -6.2848415030 0.8129392030 + H -4.3550028547 -5.1377226103 -3.7597050113 + H 3.0288231379 6.0071903877 -1.6248808394 + H 5.7375295499 4.7475692576 -3.2140600053 + H 2.8238093114 5.2201297788 -4.8656717886 + + + + + + Optimization information + ------------------------ + + Iteration number : 3 + End of optimization : F + Energy at this geometry is : -648.146079 + Energy change from last geom. : -0.000457 + Norm of gradient : 0.017374 + Norm of step : 0.177173 + Updated trust radius : 0.177173 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32671985 ( 82.3% ) + Megabytes written: 498.957 + + >>> Time used in TWOINT is 13.44 seconds + >>>> Total CPU time used in HERMIT: 13.64 seconds + >>>> Total wall time used in HERMIT: 13.78 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.312200595212 94.0000121244 1.21D-05 + 1 -648.144154322 1.28676D-01 1.92D-03 1 + Virial theorem: -V/T = 2.005214 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.18; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319776825609 94.0000118644 1.19D-05 + 2 -648.146293799 2.03688D-02 -2.14D-03 2 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.56; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.313413663901 94.0000118055 1.18D-05 + 3 -648.146279897 3.11040D-02 1.39D-05 3 + Virial theorem: -V/T = 2.005217 + MULPOP C -0.16; C -0.11; C -0.11; C -0.12; C -0.45; C 0.11; C 0.25; O -0.40; O -0.39; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.315707515192 94.0000118288 1.18D-05 + 4 -648.146327374 9.85414D-03 -4.75D-05 4 + Virial theorem: -V/T = 2.005189 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316378005262 94.0000118158 1.18D-05 + 5 -648.146332411 2.37437D-03 -5.04D-06 5 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316649876445 94.0000118144 1.18D-05 + 6 -648.146332697 1.10449D-03 -2.86D-07 6 + Virial theorem: -V/T = 2.005176 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316390253974 94.0000118158 1.18D-05 + 7 -648.146332764 2.80304D-04 -6.68D-08 7 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316385358003 94.0000118153 1.18D-05 + 8 -648.146332768 1.33793D-04 -3.97D-09 8 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316396935241 94.0000118152 1.18D-05 + 9 -648.146332769 6.15972D-05 -8.20D-10 9 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316397905765 94.0000118152 1.18D-05 + 10 -648.146332769 1.20835D-05 -2.09D-10 10 + Virial theorem: -V/T = 2.005179 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.316397829904 94.0000118152 1.18D-05 + 11 -648.146332769 5.72802D-06 -1.34D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 117.60 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19789281 -19.19461021 -19.14790889 -19.14747373 -10.33792004 + -10.33334856 -10.27232659 -10.22269398 -10.21058621 -10.20668951 + -10.20485980 -10.20231232 -10.19495712 -1.11867337 -1.10942808 + -1.03561188 -1.02607592 -0.87888403 -0.78849294 -0.78179771 + -0.74734103 -0.67935581 -0.64362200 -0.60933851 -0.58760154 + -0.52899780 -0.50610480 -0.49439483 -0.48237758 -0.46999582 + -0.46736003 -0.45599434 -0.44999193 -0.44714611 -0.41445674 + -0.40526618 -0.40005429 -0.39015987 -0.37970744 -0.36615808 + -0.36022669 -0.32118021 -0.30812506 -0.28496996 -0.28122627 + -0.27064807 -0.25850272 -0.06151370 -0.01586595 -0.00346714 + 0.04218690 0.06209715 + + E(LUMO) : -0.06151370 au (symmetry 1) + - E(HOMO) : -0.25850272 au (symmetry 1) + ------------------------------------------ + gap : 0.19698901 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 119.671 197.859 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146332768789 + @ Nuclear repulsion: 776.999710040510 + @ Electronic energy: -1425.146042809299 + + @ Final gradient norm: 0.000005728023 + + + Date and time (Linux) : Mon Jan 6 05:19:58 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 119.68 seconds + >>>> Total wall time used in SIRIUS : 198.06 seconds + + + Date and time (Linux) : Mon Jan 6 05:19:58 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.17717 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.042785 -0.038380 -0.019009 + + Center of mass gauge origin : 0.042785 -0.038380 -0.019009 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:19:58 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:22:09 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:33 72 % + TWOTEX 00:00:36 27 % + + TOTAL 00:02:09 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 9 seconds + >>>> Total wall time used in ABACUS: 2 minutes 11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4281567353 -3.0769134750 2.0125756525 + C -2.1249024446 -1.8107708955 -3.0914633835 + C -3.6101709103 -4.5981874693 0.2190632769 + C -3.4667012600 -3.9567309727 -2.3447235422 + C 3.6683592944 4.6818335912 -3.0660923750 + C -1.0668308908 -0.8994028126 1.3047624423 + C -0.9363981229 -0.2983068287 -1.2870874713 + O -0.1205823140 -0.0208204136 5.6607650954 + O 4.2863055078 0.2621928726 -1.8609377301 + O 1.4119490690 2.6848706992 2.7017541161 + C 0.0760525359 0.5553286523 3.4004409341 + C 2.9030665424 2.0657012787 -2.2984240871 + O 0.2512028719 1.9136103708 -2.1892679404 + H 2.0942619473 3.4739974663 4.2380198071 + H -2.5228330831 -3.5296354467 4.0074639186 + H -1.9875544754 -1.2733718466 -5.0625845398 + H -4.6395343754 -6.2674481838 0.8128108985 + H -4.3803950322 -5.1270076369 -3.7590447030 + H 2.9873075163 6.0303436379 -1.6567075442 + H 5.7194093139 4.7847678819 -3.2104951939 + H 2.8078963113 5.1812898768 -4.8814629472 + + + + + + Optimization information + ------------------------ + + Iteration number : 4 + End of optimization : F + Energy at this geometry is : -648.146333 + Energy change from last geom. : -0.000254 + Norm of gradient : 0.005908 + Norm of step : 0.164229 + Updated trust radius : 0.177173 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32686637 ( 82.3% ) + Megabytes written: 499.177 + + >>> Time used in TWOINT is 12.99 seconds + >>>> Total CPU time used in HERMIT: 13.19 seconds + >>>> Total wall time used in HERMIT: 13.25 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321388296057 93.9999979791 -2.02D-06 + 1 -648.145099276 9.72897D-02 1.23D-03 1 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.56; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.324020133997 93.9999980982 -1.90D-06 + 2 -648.146400472 1.20305D-02 -1.30D-03 2 + Virial theorem: -V/T = 2.005111 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321473914818 93.9999981198 -1.88D-06 + 3 -648.146408437 1.31977D-02 -7.96D-06 3 + Virial theorem: -V/T = 2.005146 + MULPOP C -0.16; C -0.11; C -0.11; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322534845887 93.9999981261 -1.87D-06 + 4 -648.146415834 5.56419D-03 -7.40D-06 4 + Virial theorem: -V/T = 2.005131 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.323092181126 93.9999981285 -1.87D-06 + 5 -648.146417228 1.79396D-03 -1.39D-06 5 + Virial theorem: -V/T = 2.005124 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322752070351 93.9999981285 -1.87D-06 + 6 -648.146417384 5.65467D-04 -1.55D-07 6 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322766986823 93.9999981283 -1.87D-06 + 7 -648.146417402 1.74896D-04 -1.88D-08 7 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322764105680 93.9999981282 -1.87D-06 + 8 -648.146417404 1.14228D-04 -1.31D-09 8 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322765778302 93.9999981284 -1.87D-06 + 9 -648.146417404 2.17830D-05 -6.33D-10 9 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.43; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322766111478 93.9999981284 -1.87D-06 + 10 -648.146417404 8.39574D-06 -2.77D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 132.90 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19776491 -19.19488010 -19.14754073 -19.14731362 -10.33767023 + -10.33304859 -10.27216531 -10.22227052 -10.21029510 -10.20640613 + -10.20455145 -10.20197420 -10.19451064 -1.11976005 -1.10993041 + -1.03592099 -1.02692168 -0.87885805 -0.78858891 -0.78214384 + -0.74751986 -0.67972037 -0.64359646 -0.60962597 -0.58771468 + -0.52890265 -0.50634697 -0.49450997 -0.48283462 -0.47008659 + -0.46736656 -0.45631026 -0.45035233 -0.44701209 -0.41443354 + -0.40550011 -0.40052140 -0.38990260 -0.37954527 -0.36569807 + -0.36053289 -0.32167552 -0.30867820 -0.28508571 -0.28095738 + -0.27044992 -0.25807251 -0.06106341 -0.01582955 -0.00256461 + 0.04274329 0.06260617 + + E(LUMO) : -0.06106341 au (symmetry 1) + - E(HOMO) : -0.25807251 au (symmetry 1) + ------------------------------------------ + gap : 0.19700910 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 106.379 106.913 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146417404464 + @ Nuclear repulsion: 777.704800672921 + @ Electronic energy: -1425.851218077385 + + @ Final gradient norm: 0.000008395741 + + + Date and time (Linux) : Mon Jan 6 05:24:10 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 106.39 seconds + >>>> Total wall time used in SIRIUS : 107.23 seconds + + + Date and time (Linux) : Mon Jan 6 05:24:10 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.19707 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.052673 -0.040756 -0.013456 + + Center of mass gauge origin : 0.052673 -0.040756 -0.013456 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:24:10 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:26:17 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:31 72 % + TWOTEX 00:00:35 28 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 7 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4164750978 -3.0799291896 2.0085625998 + C -2.1365140508 -1.8238762851 -3.0980481487 + C -3.6184461365 -4.5980848596 0.2260050263 + C -3.4804923684 -3.9651865079 -2.3406506636 + C 3.6689387411 4.6880179502 -3.0389823534 + C -1.0569156527 -0.9035527491 1.2906394274 + C -0.9256779803 -0.3155561747 -1.3046647485 + O -0.1020961381 -0.0167439389 5.6439987175 + O 4.3040277375 0.2679550716 -1.8409604833 + O 1.4067719839 2.6947875631 2.6736564284 + C 0.0778086774 0.5637281726 3.3816988525 + C 2.9148364893 2.0610521365 -2.3040029268 + O 0.2622891285 1.8874210387 -2.2227512864 + H 2.1018730431 3.4894420300 4.1999497199 + H -2.5060554711 -3.5220788148 4.0060719191 + H -2.0036011287 -1.2901908280 -5.0702478359 + H -4.6594879962 -6.2569615120 0.8293652696 + H -4.4114278316 -5.1311547426 -3.7474111924 + H 2.9653491712 6.0176440753 -1.6207589766 + H 5.7213391867 4.8089331813 -3.1690795994 + H 2.8157069597 5.1996747293 -4.8530250618 + + + + + + Optimization information + ------------------------ + + Iteration number : 5 + End of optimization : F + Energy at this geometry is : -648.146417 + Energy change from last geom. : -0.000085 + Norm of gradient : 0.004279 + Norm of step : 0.101763 + Updated trust radius : 0.197074 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32691297 ( 82.3% ) + Megabytes written: 499.250 + + >>> Time used in TWOINT is 13.33 seconds + >>>> Total CPU time used in HERMIT: 13.53 seconds + >>>> Total wall time used in HERMIT: 15.69 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.322393741430 93.9999885093 -1.15D-05 + 1 -648.146005302 5.67113D-02 4.12D-04 1 + Virial theorem: -V/T = 2.005130 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321640123785 93.9999885242 -1.15D-05 + 2 -648.146429853 7.46502D-03 -4.25D-04 2 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322235365390 93.9999885384 -1.15D-05 + 3 -648.146428484 1.19888D-02 1.37D-06 3 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321790207525 93.9999885292 -1.15D-05 + 4 -648.146435340 2.47258D-03 -6.86D-06 4 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321947337846 93.9999885334 -1.15D-05 + 5 -648.146435564 1.32285D-03 -2.24D-07 5 + Virial theorem: -V/T = 2.005138 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321862638713 93.9999885329 -1.15D-05 + 6 -648.146435670 2.17647D-04 -1.06D-07 6 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321865511761 93.9999885327 -1.15D-05 + 7 -648.146435673 1.18183D-04 -2.78D-09 7 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321876482308 93.9999885327 -1.15D-05 + 8 -648.146435674 5.21723D-05 -7.08D-10 8 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321873959842 93.9999885328 -1.15D-05 + 9 -648.146435674 1.69429D-05 -1.38D-10 9 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321871506265 93.9999885328 -1.15D-05 + 10 -648.146435674 5.94585D-06 -1.91D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 148.46 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19795710 -19.19477806 -19.14756339 -19.14731853 -10.33780267 + -10.33318242 -10.27227707 -10.22223173 -10.21026878 -10.20631657 + -10.20436581 -10.20190458 -10.19470331 -1.11955108 -1.10978302 + -1.03582724 -1.02680504 -0.87867026 -0.78850726 -0.78225684 + -0.74760738 -0.67994692 -0.64359148 -0.60983532 -0.58781916 + -0.52878653 -0.50637481 -0.49464784 -0.48283928 -0.46991623 + -0.46740211 -0.45621445 -0.45024921 -0.44681426 -0.41462324 + -0.40545381 -0.40016773 -0.38999372 -0.37955522 -0.36549924 + -0.36052589 -0.32178873 -0.30899779 -0.28508598 -0.28092303 + -0.27021332 -0.25767705 -0.06118387 -0.01600755 -0.00240325 + 0.04263475 0.06227895 + + E(LUMO) : -0.06118387 au (symmetry 1) + - E(HOMO) : -0.25767705 au (symmetry 1) + ------------------------------------------ + gap : 0.19649318 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 106.790 109.002 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146435673866 + @ Nuclear repulsion: 777.806150694821 + @ Electronic energy: -1425.952586368686 + + @ Final gradient norm: 0.000005945849 + + + Date and time (Linux) : Mon Jan 6 05:28:22 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 106.80 seconds + >>>> Total wall time used in SIRIUS : 109.10 seconds + + + Date and time (Linux) : Mon Jan 6 05:28:22 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.10176 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.056957 -0.043486 -0.020055 + + Center of mass gauge origin : 0.056957 -0.043486 -0.020055 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:28:22 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:30:26 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4044711538 -3.0885745439 2.0050617504 + C -2.1456057850 -1.8164727740 -3.0976370217 + C -3.6158219974 -4.6008135557 0.2241178208 + C -3.4873731396 -3.9600582656 -2.3417303108 + C 3.6807498696 4.6797971059 -3.0437471800 + C -1.0501403937 -0.9071307354 1.2893424027 + C -0.9285151986 -0.3114353410 -1.3052620585 + O -0.0824564321 -0.0394684303 5.6448663378 + O 4.3099817764 0.2643361293 -1.8230849970 + O 1.3587830783 2.7239972815 2.6827159841 + C 0.0864504977 0.5545635939 3.3832232189 + C 2.9251728709 2.0606809779 -2.2875519507 + O 0.2715476889 1.8800050205 -2.2301921189 + H 2.0463191874 3.5299658441 4.2057325684 + H -2.4802213711 -3.5374775755 4.0017618358 + H -2.0155524467 -1.2769021421 -5.0682839164 + H -4.6535284002 -6.2623960844 0.8267238440 + H -4.4287832505 -5.1184512391 -3.7478895022 + H 3.0035549922 6.0170494494 -1.6173704643 + H 5.7326917101 4.7929847786 -3.2080450592 + H 2.7989691633 5.1911408521 -4.8433864994 + + + + + + Optimization information + ------------------------ + + Iteration number : 6 + End of optimization : F + Energy at this geometry is : -648.146436 + Energy change from last geom. : -0.000018 + Norm of gradient : 0.003254 + Norm of step : 0.095279 + Updated trust radius : 0.101763 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32684030 ( 82.3% ) + Megabytes written: 499.140 + + >>> Time used in TWOINT is 13.45 seconds + >>>> Total CPU time used in HERMIT: 13.67 seconds + >>>> Total wall time used in HERMIT: 13.74 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.320679771347 93.9999926506 -7.35D-06 + 1 -648.145906065 6.25868D-02 5.30D-04 1 + Virial theorem: -V/T = 2.005145 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319641386374 93.9999926855 -7.31D-06 + 2 -648.146446612 6.45932D-03 -5.41D-04 2 + Virial theorem: -V/T = 2.005161 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320323861452 93.9999926933 -7.31D-06 + 3 -648.146452147 4.31783D-03 -5.53D-06 3 + Virial theorem: -V/T = 2.005152 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319989978327 93.9999926927 -7.31D-06 + 4 -648.146452562 3.45428D-03 -4.15D-07 4 + Virial theorem: -V/T = 2.005157 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319919283003 93.9999926895 -7.31D-06 + 5 -648.146453140 6.33117D-04 -5.78D-07 5 + Virial theorem: -V/T = 2.005158 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.319991528786 93.9999926906 -7.31D-06 + 6 -648.146453163 1.78727D-04 -2.36D-08 6 + Virial theorem: -V/T = 2.005157 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320015968812 93.9999926907 -7.31D-06 + 7 -648.146453165 1.09938D-04 -1.69D-09 7 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320003877345 93.9999926906 -7.31D-06 + 8 -648.146453166 4.64940D-05 -7.18D-10 8 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320003331010 93.9999926906 -7.31D-06 + 9 -648.146453166 1.13694D-05 -1.13D-10 9 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320002676406 93.9999926906 -7.31D-06 + 10 -648.146453166 5.55553D-06 -6.37D-12 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 163.80 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19800502 -19.19472406 -19.14785971 -19.14730167 -10.33790086 + -10.33358009 -10.27237733 -10.22221248 -10.21023608 -10.20620742 + -10.20421011 -10.20182033 -10.19518281 -1.11904337 -1.10977706 + -1.03596609 -1.02646642 -0.87844331 -0.78840682 -0.78238537 + -0.74775780 -0.68005481 -0.64360817 -0.60997573 -0.58791595 + -0.52867044 -0.50628257 -0.49501664 -0.48258774 -0.46968548 + -0.46741971 -0.45640413 -0.44990161 -0.44661172 -0.41483687 + -0.40537931 -0.40013752 -0.38991257 -0.37964926 -0.36558660 + -0.36035079 -0.32163560 -0.30942557 -0.28505698 -0.28107466 + -0.27000866 -0.25729110 -0.06127151 -0.01602295 -0.00250456 + 0.04247456 0.06202377 + + E(LUMO) : -0.06127151 au (symmetry 1) + - E(HOMO) : -0.25729110 au (symmetry 1) + ------------------------------------------ + gap : 0.19601959 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 106.450 106.964 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146453166029 + @ Nuclear repulsion: 777.567680542781 + @ Electronic energy: -1425.714133708811 + + @ Final gradient norm: 0.000005555534 + + + Date and time (Linux) : Mon Jan 6 05:33:29 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 106.46 seconds + >>>> Total wall time used in SIRIUS : 107.14 seconds + + + Date and time (Linux) : Mon Jan 6 05:33:29 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.09528 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057902 -0.044845 -0.018039 + + Center of mass gauge origin : 0.057902 -0.044845 -0.018039 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:33:29 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:35:39 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:32 73 % + TWOTEX 00:00:35 27 % + REST 00:00:01 1 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 10 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4160027782 -3.0788997470 2.0037529031 + C -2.1466295952 -1.8184510696 -3.1011605470 + C -3.6178083077 -4.5986862534 0.2227772006 + C -3.4929838254 -3.9578448046 -2.3431292999 + C 3.6759679713 4.6786339159 -3.0423996491 + C -1.0561923568 -0.9019020130 1.2856138700 + C -0.9395269013 -0.3048482197 -1.3087113373 + O -0.0480727771 -0.0531071264 5.6358943861 + O 4.3011978861 0.2789878266 -1.7664635668 + O 1.3644077712 2.7219033039 2.6734634924 + C 0.0964186082 0.5522017223 3.3764061374 + C 2.9169533738 2.0644117034 -2.2731891303 + O 0.2637238311 1.8815624126 -2.2387469595 + H 2.0666936659 3.5197666550 4.1943911851 + H -2.4895901772 -3.5295221791 4.0002925947 + H -2.0142285998 -1.2829022839 -5.0729346707 + H -4.6449031323 -6.2667639091 0.8255355010 + H -4.4245285325 -5.1240904516 -3.7493833336 + H 2.9918117300 6.0252949733 -1.6285449918 + H 5.7285531315 4.7909035116 -3.1927676279 + H 2.8064902807 5.1786923793 -4.8513314726 + + + + + + Optimization information + ------------------------ + + Iteration number : 7 + End of optimization : F + Energy at this geometry is : -648.146453 + Energy change from last geom. : -0.000017 + Norm of gradient : 0.003446 + Norm of step : 0.095279 + Updated trust radius : 0.095279 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32706403 ( 82.4% ) + Megabytes written: 499.479 + + >>> Time used in TWOINT is 14.17 seconds + >>>> Total CPU time used in HERMIT: 14.83 seconds + >>>> Total wall time used in HERMIT: 14.89 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321052732083 93.9999874360 -1.26D-05 + 1 -648.146001497 5.93193D-02 4.52D-04 1 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321272244035 93.9999873615 -1.26D-05 + 2 -648.146472065 6.96099D-03 -4.71D-04 2 + Virial theorem: -V/T = 2.005146 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321181782431 93.9999873556 -1.26D-05 + 3 -648.146475652 6.54381D-03 -3.59D-06 3 + Virial theorem: -V/T = 2.005148 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.11; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321081954536 93.9999873536 -1.26D-05 + 4 -648.146477136 3.64474D-03 -1.48D-06 4 + Virial theorem: -V/T = 2.005148 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321253031876 93.9999873547 -1.26D-05 + 5 -648.146477779 6.77015D-04 -6.43D-07 5 + Virial theorem: -V/T = 2.005146 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321172356119 93.9999873543 -1.26D-05 + 6 -648.146477805 2.06241D-04 -2.54D-08 6 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321182113923 93.9999873542 -1.26D-05 + 7 -648.146477806 1.27188D-04 -1.63D-09 7 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321181261976 93.9999873541 -1.26D-05 + 8 -648.146477807 3.81883D-05 -8.09D-10 8 + Virial theorem: -V/T = 2.005147 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321181991645 93.9999873542 -1.26D-05 + 9 -648.146477807 6.94515D-06 -7.07D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 177.13 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792865 -19.19493364 -19.14774923 -19.14716997 -10.33774946 + -10.33349971 -10.27229935 -10.22213903 -10.21012361 -10.20614029 + -10.20415811 -10.20173700 -10.19507665 -1.11933147 -1.10992419 + -1.03606168 -1.02654140 -0.87840961 -0.78838275 -0.78237569 + -0.74768259 -0.68006333 -0.64358297 -0.61000753 -0.58792436 + -0.52860768 -0.50635790 -0.49508012 -0.48271715 -0.46966372 + -0.46738150 -0.45641053 -0.44992720 -0.44657878 -0.41474768 + -0.40537281 -0.40019496 -0.38983996 -0.37973713 -0.36540133 + -0.36020037 -0.32173763 -0.30954848 -0.28499837 -0.28100595 + -0.26996079 -0.25724102 -0.06109723 -0.01618488 -0.00217474 + 0.04266826 0.06215398 + + E(LUMO) : -0.06109723 au (symmetry 1) + - E(HOMO) : -0.25724102 au (symmetry 1) + ------------------------------------------ + gap : 0.19614380 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 94.929 105.840 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146477807019 + @ Nuclear repulsion: 778.085585922580 + @ Electronic energy: -1426.232063729599 + + @ Final gradient norm: 0.000006945152 + + + Date and time (Linux) : Mon Jan 6 05:37:40 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 94.94 seconds + >>>> Total wall time used in SIRIUS : 105.91 seconds + + + Date and time (Linux) : Mon Jan 6 05:37:40 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.11433 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057392 -0.043336 -0.015912 + + Center of mass gauge origin : 0.057392 -0.043336 -0.015912 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:37:40 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:39:44 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:30 73 % + TWOTEX 00:00:34 27 % + + TOTAL 00:02:04 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 4 seconds + >>>> Total wall time used in ABACUS: 2 minutes 4 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4086616740 -3.0837541792 2.0026645840 + C -2.1463886731 -1.8165184022 -3.1005545464 + C -3.6160364255 -4.5986362198 0.2213791983 + C -3.4934063571 -3.9552402131 -2.3437796762 + C 3.6782997177 4.6746496774 -3.0469448862 + C -1.0492170679 -0.9066853990 1.2855728604 + C -0.9323537015 -0.3079424830 -1.3080167008 + O -0.0205521325 -0.0695256346 5.6329894606 + O 4.3063161535 0.2821217681 -1.7534733907 + O 1.3334979063 2.7386180367 2.6782416070 + C 0.0973716625 0.5512725765 3.3774083101 + C 2.9198732518 2.0620867966 -2.2716760421 + O 0.2674660897 1.8790269042 -2.2392698857 + H 2.0363864882 3.5343832472 4.2002086529 + H -2.4889893628 -3.5332997626 3.9992379762 + H -2.0183679856 -1.2782766037 -5.0720803343 + H -4.6507096291 -6.2618200409 0.8241781799 + H -4.4301428757 -5.1173689182 -3.7499193133 + H 3.0115533213 6.0220525672 -1.6264331537 + H 5.7291987235 4.7814062769 -3.2115231793 + H 2.7966138365 5.1787903517 -4.8488450368 + + + + + + Optimization information + ------------------------ + + Iteration number : 8 + End of optimization : F + Energy at this geometry is : -648.146478 + Energy change from last geom. : -0.000025 + Norm of gradient : 0.001950 + Norm of step : 0.054916 + Updated trust radius : 0.114335 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32706655 ( 82.4% ) + Megabytes written: 499.488 + + >>> Time used in TWOINT is 13.10 seconds + >>>> Total CPU time used in HERMIT: 13.72 seconds + >>>> Total wall time used in HERMIT: 13.75 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.322290296342 93.9999898708 -1.01D-05 + 1 -648.146217420 4.49624D-02 2.60D-04 1 + Virial theorem: -V/T = 2.005138 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.323013627159 93.9999898767 -1.01D-05 + 2 -648.146489767 5.00859D-03 -2.72D-04 2 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322478904002 93.9999898722 -1.01D-05 + 3 -648.146492653 2.83779D-03 -2.89D-06 3 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322775515135 93.9999898737 -1.01D-05 + 4 -648.146492755 2.62532D-03 -1.03D-07 4 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322739807293 93.9999898712 -1.01D-05 + 5 -648.146493090 7.40768D-04 -3.34D-07 5 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322750985212 93.9999898718 -1.01D-05 + 6 -648.146493120 1.49853D-04 -3.01D-08 6 + Virial theorem: -V/T = 2.005132 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322711683040 93.9999898719 -1.01D-05 + 7 -648.146493121 6.73640D-05 -1.16D-09 7 + Virial theorem: -V/T = 2.005133 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322719229705 93.9999898717 -1.01D-05 + 8 -648.146493121 2.72935D-05 -2.96D-10 8 + Virial theorem: -V/T = 2.005133 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322722524025 93.9999898717 -1.01D-05 + 9 -648.146493121 9.45876D-06 -4.41D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 190.29 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792660 -19.19520689 -19.14792602 -19.14710886 -10.33764299 + -10.33353580 -10.27225827 -10.22211172 -10.21002967 -10.20611664 + -10.20412434 -10.20168111 -10.19494349 -1.11974707 -1.11034882 + -1.03644126 -1.02676081 -0.87846806 -0.78842522 -0.78243001 + -0.74768730 -0.68008357 -0.64365457 -0.61007713 -0.58793234 + -0.52858150 -0.50639939 -0.49520104 -0.48279935 -0.46972971 + -0.46747195 -0.45655168 -0.45015929 -0.44661165 -0.41470944 + -0.40547456 -0.40023966 -0.38991299 -0.37976971 -0.36557854 + -0.36034056 -0.32167961 -0.30986012 -0.28501638 -0.28113845 + -0.26994817 -0.25726949 -0.06094156 -0.01630095 -0.00212698 + 0.04279521 0.06221458 + + E(LUMO) : -0.06094156 au (symmetry 1) + - E(HOMO) : -0.25726949 au (symmetry 1) + ------------------------------------------ + gap : 0.19632794 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 94.498 94.656 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146493121318 + @ Nuclear repulsion: 778.130146831007 + @ Electronic energy: -1426.276639952325 + + @ Final gradient norm: 0.000009458763 + + + Date and time (Linux) : Mon Jan 6 05:41:32 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 94.51 seconds + >>>> Total wall time used in SIRIUS : 94.68 seconds + + + Date and time (Linux) : Mon Jan 6 05:41:32 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.11433 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.059636 -0.044201 -0.014957 + + Center of mass gauge origin : 0.059636 -0.044201 -0.014957 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:41:32 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:43:35 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4040235485 -3.0859877193 1.9988137338 + C -2.1541757236 -1.8182339868 -3.1045023595 + C -3.6229816367 -4.5959552701 0.2213001605 + C -3.5008601042 -3.9559929094 -2.3449428670 + C 3.6813137007 4.6726483356 -3.0446572169 + C -1.0453464388 -0.9094529967 1.2786964936 + C -0.9309393370 -0.3124641263 -1.3152805439 + O 0.0255911798 -0.0922065233 5.6199101526 + O 4.3128489812 0.2986305418 -1.6917183129 + O 1.3036417973 2.7575288079 2.6698384645 + C 0.1092822755 0.5466566260 3.3674585531 + C 2.9245941527 2.0650207041 -2.2512687336 + O 0.2727657910 1.8689225264 -2.2531748797 + H 2.0136143836 3.5526064195 4.1889296400 + H -2.4729190057 -3.5403006067 3.9947545565 + H -2.0278119953 -1.2811799516 -5.0764905806 + H -4.6608888410 -6.2560092698 0.8271562560 + H -4.4471264047 -5.1137857933 -3.7482475737 + H 3.0240942632 6.0268458537 -1.6253783061 + H 5.7315295623 4.7773694282 -3.2189127193 + H 2.7895482142 5.1706802563 -4.8429192335 + + + + + + Optimization information + ------------------------ + + Iteration number : 9 + End of optimization : F + Energy at this geometry is : -648.146493 + Energy change from last geom. : -0.000015 + Norm of gradient : 0.001377 + Norm of step : 0.114344 + Updated trust radius : 0.114335 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32715763 ( 82.4% ) + Megabytes written: 499.626 + + >>> Time used in TWOINT is 13.06 seconds + >>>> Total CPU time used in HERMIT: 13.65 seconds + >>>> Total wall time used in HERMIT: 13.66 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.322755021462 93.9999873667 -1.26D-05 + 1 -648.145743833 7.42879D-02 7.49D-04 1 + Virial theorem: -V/T = 2.005129 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322245605655 93.9999873530 -1.26D-05 + 2 -648.146496021 8.23189D-03 -7.52D-04 2 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322902692378 93.9999873491 -1.27D-05 + 3 -648.146504162 3.36121D-03 -8.14D-06 3 + Virial theorem: -V/T = 2.005130 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322109757987 93.9999873508 -1.26D-05 + 4 -648.146503771 4.52536D-03 3.90D-07 4 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322433283722 93.9999873514 -1.26D-05 + 5 -648.146504777 7.06577D-04 -1.01D-06 5 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322509963596 93.9999873496 -1.27D-05 + 6 -648.146504805 2.25123D-04 -2.83D-08 6 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322505398920 93.9999873498 -1.27D-05 + 7 -648.146504809 9.90604D-05 -3.12D-09 7 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322498034897 93.9999873499 -1.27D-05 + 8 -648.146504809 2.69910D-05 -6.39D-10 8 + Virial theorem: -V/T = 2.005135 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322497945835 93.9999873499 -1.27D-05 + 9 -648.146504809 1.33236D-05 -3.66D-11 9 + Virial theorem: -V/T = 2.005136 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322497570121 93.9999873499 -1.27D-05 + 10 -648.146504809 5.57920D-06 -4.32D-12 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 204.81 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19791986 -19.19543466 -19.14800098 -19.14703401 -10.33756990 + -10.33367663 -10.27228181 -10.22203704 -10.20997202 -10.20604788 + -10.20407328 -10.20160651 -10.19505543 -1.11971699 -1.11034834 + -1.03653245 -1.02665791 -0.87841097 -0.78838772 -0.78246035 + -0.74770628 -0.68013022 -0.64360547 -0.61016051 -0.58789806 + -0.52844977 -0.50644382 -0.49534921 -0.48282788 -0.46964119 + -0.46744906 -0.45663978 -0.44997135 -0.44655798 -0.41478397 + -0.40546469 -0.40030859 -0.38984212 -0.37977340 -0.36548007 + -0.36045326 -0.32165902 -0.31028184 -0.28498197 -0.28115321 + -0.26977763 -0.25706579 -0.06087169 -0.01651652 -0.00187984 + 0.04275471 0.06221597 + + E(LUMO) : -0.06087169 au (symmetry 1) + - E(HOMO) : -0.25706579 au (symmetry 1) + ------------------------------------------ + gap : 0.19619410 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 104.933 104.990 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146504809239 + @ Nuclear repulsion: 778.390395732717 + @ Electronic energy: -1426.536900541955 + + @ Final gradient norm: 0.000005579200 + + + Date and time (Linux) : Mon Jan 6 05:45:35 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 104.94 seconds + >>>> Total wall time used in SIRIUS : 105.04 seconds + + + Date and time (Linux) : Mon Jan 6 05:45:35 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.13721 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062427 -0.044775 -0.013399 + + Center of mass gauge origin : 0.062427 -0.044775 -0.013399 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:45:35 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:47:43 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:30 72 % + TWOTEX 00:00:35 28 % + + TOTAL 00:02:05 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 5 seconds + >>>> Total wall time used in ABACUS: 2 minutes 9 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.3985504619 -3.0880817690 1.9953136785 + C -2.1627659165 -1.8197789241 -3.1083932076 + C -3.6246559583 -4.5965955436 0.2215152460 + C -3.5154931214 -3.9523260193 -2.3445951013 + C 3.6887988440 4.6692687988 -3.0417147737 + C -1.0413420833 -0.9116568681 1.2718299771 + C -0.9307388867 -0.3164722915 -1.3228329503 + O 0.0757348066 -0.1186162736 5.6062257812 + O 4.3202702411 0.3083237859 -1.6456958350 + O 1.2592956530 2.7859121405 2.6660945068 + C 0.1181907831 0.5437513240 3.3582781103 + C 2.9319495715 2.0646902630 -2.2372141787 + O 0.2807380518 1.8574169288 -2.2691015481 + H 1.9768108821 3.5793032512 4.1827702716 + H -2.4614000853 -3.5423003367 3.9913987009 + H -2.0367848469 -1.2847417252 -5.0809089815 + H -4.6602513374 -6.2570555222 0.8303279986 + H -4.4643452844 -5.1106646594 -3.7456300841 + H 3.0553317663 6.0246690812 -1.6111719988 + H 5.7375350818 4.7670385075 -3.2410291458 + H 2.7734235671 5.1732561982 -4.8261017822 + + + + + + Optimization information + ------------------------ + + Iteration number : 10 + End of optimization : F + Energy at this geometry is : -648.146505 + Energy change from last geom. : -0.000012 + Norm of gradient : 0.001518 + Norm of step : 0.115852 + Updated trust radius : 0.137212 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32717626 ( 82.4% ) + Megabytes written: 499.653 + + >>> Time used in TWOINT is 13.29 seconds + >>>> Total CPU time used in HERMIT: 13.50 seconds + >>>> Total wall time used in HERMIT: 13.51 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321442581958 93.9999868177 -1.32D-05 + 1 -648.145640361 7.95946D-02 8.64D-04 1 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320369196184 93.9999868212 -1.32D-05 + 2 -648.146500974 8.74506D-03 -8.61D-04 2 + Virial theorem: -V/T = 2.005156 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321591448703 93.9999868170 -1.32D-05 + 3 -648.146510172 3.98058D-03 -9.20D-06 3 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320441973636 93.9999868199 -1.32D-05 + 4 -648.146510126 4.24355D-03 4.56D-08 4 + Virial theorem: -V/T = 2.005155 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320747929507 93.9999868189 -1.32D-05 + 5 -648.146510994 9.82095D-04 -8.67D-07 5 + Virial theorem: -V/T = 2.005151 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320909471181 93.9999868173 -1.32D-05 + 6 -648.146511041 2.27263D-04 -4.74D-08 6 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320891610092 93.9999868179 -1.32D-05 + 7 -648.146511044 1.03741D-04 -2.56D-09 7 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320891725337 93.9999868178 -1.32D-05 + 8 -648.146511044 2.47391D-05 -7.09D-10 8 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320889432978 93.9999868177 -1.32D-05 + 9 -648.146511044 1.00328D-05 -3.93D-11 9 + Virial theorem: -V/T = 2.005149 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.320889208372 93.9999868177 -1.32D-05 + 10 -648.146511044 3.75524D-06 -9.55D-12 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 221.47 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19794084 -19.19565038 -19.14820153 -19.14707438 -10.33759978 + -10.33391673 -10.27239287 -10.22206809 -10.20997790 -10.20603268 + -10.20406939 -10.20159177 -10.19528835 -1.11938668 -1.11023700 + -1.03659986 -1.02642845 -0.87838197 -0.78834173 -0.78251340 + -0.74774530 -0.68013669 -0.64354699 -0.61024654 -0.58785385 + -0.52832611 -0.50644533 -0.49550773 -0.48272626 -0.46956025 + -0.46740569 -0.45669083 -0.44972976 -0.44652639 -0.41490528 + -0.40544433 -0.40026761 -0.38981920 -0.37996026 -0.36559571 + -0.36033994 -0.32154951 -0.31081715 -0.28497947 -0.28130673 + -0.26961693 -0.25688085 -0.06092477 -0.01678012 -0.00174338 + 0.04247619 0.06211315 + + E(LUMO) : -0.06092477 au (symmetry 1) + - E(HOMO) : -0.25688085 au (symmetry 1) + ------------------------------------------ + gap : 0.19595609 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 107.613 107.974 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146511044454 + @ Nuclear repulsion: 778.399709765655 + @ Electronic energy: -1426.546220810108 + + @ Final gradient norm: 0.000003755240 + + + Date and time (Linux) : Mon Jan 6 05:49:46 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 107.62 seconds + >>>> Total wall time used in SIRIUS : 108.09 seconds + + + Date and time (Linux) : Mon Jan 6 05:49:46 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.11585 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064712 -0.045582 -0.013165 + + Center of mass gauge origin : 0.064712 -0.045582 -0.013165 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:49:46 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:51:49 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 73 % + TWOTEX 00:00:33 27 % + REST 00:00:01 1 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4018014973 -3.0862123722 1.9956809381 + C -2.1587282327 -1.8224003902 -3.1091214319 + C -3.6255402589 -4.5960527645 0.2213040715 + C -3.5111300520 -3.9551996177 -2.3452494182 + C 3.6871430346 4.6706580657 -3.0429499946 + C -1.0408533585 -0.9123996177 1.2718247886 + C -0.9306662955 -0.3171943035 -1.3228424800 + O 0.0769527294 -0.1192490171 5.6054743377 + O 4.3200521063 0.3121343995 -1.6413611181 + O 1.2634794334 2.7829303059 2.6665928717 + C 0.1203753637 0.5417946980 3.3580549639 + C 2.9310002963 2.0663769969 -2.2358441970 + O 0.2803471082 1.8580733356 -2.2686409668 + H 1.9802213699 3.5747247431 4.1845989792 + H -2.4690485703 -3.5378758608 3.9921425719 + H -2.0342021624 -1.2866942631 -5.0815273791 + H -4.6640355205 -6.2545808035 0.8303089352 + H -4.4628506421 -5.1114955937 -3.7460042762 + H 3.0579613245 6.0261184065 -1.6110174228 + H 5.7352465237 4.7672983882 -3.2468986770 + H 2.7678285664 5.1745856109 -4.8251604122 + + + + + + Optimization information + ------------------------ + + Iteration number : 11 + End of optimization : F + Energy at this geometry is : -648.146511 + Energy change from last geom. : -0.000006 + Norm of gradient : 0.001777 + Norm of step : 0.016769 + Updated trust radius : 0.115852 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32718531 ( 82.4% ) + Megabytes written: 499.662 + + >>> Time used in TWOINT is 13.06 seconds + >>>> Total CPU time used in HERMIT: 13.27 seconds + >>>> Total wall time used in HERMIT: 13.87 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321370728385 93.9999865812 -1.34D-05 + 1 -648.146503064 8.68822D-03 7.98D-06 1 + Virial theorem: -V/T = 2.005145 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321664513057 93.9999865912 -1.34D-05 + 2 -648.146513480 1.22931D-03 -1.04D-05 2 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321467284700 93.9999865904 -1.34D-05 + 3 -648.146513453 1.99546D-03 2.66D-08 3 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321536720282 93.9999865926 -1.34D-05 + 4 -648.146513638 4.63210D-04 -1.85D-07 4 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321545343908 93.9999865927 -1.34D-05 + 5 -648.146513648 1.80769D-04 -1.00D-08 5 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321567061709 93.9999865925 -1.34D-05 + 6 -648.146513650 5.39412D-05 -1.90D-09 6 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321553323347 93.9999865926 -1.34D-05 + 7 -648.146513650 1.86203D-05 -1.56D-10 7 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321552857589 93.9999865926 -1.34D-05 + 8 -648.146513650 1.03553D-05 -1.84D-11 8 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321553985868 93.9999865926 -1.34D-05 + 9 -648.146513650 2.14830D-06 -4.55D-12 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 235.94 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19786662 -19.19563001 -19.14809895 -19.14707329 -10.33756394 + -10.33381919 -10.27240004 -10.22208890 -10.20999561 -10.20606250 + -10.20410456 -10.20161397 -10.19518206 -1.11951329 -1.11027624 + -1.03658508 -1.02654876 -0.87844028 -0.78835641 -0.78251207 + -0.74772761 -0.68011847 -0.64353080 -0.61023927 -0.58784796 + -0.52834867 -0.50645648 -0.49545273 -0.48273979 -0.46954272 + -0.46743868 -0.45669613 -0.44981491 -0.44657630 -0.41485998 + -0.40542350 -0.40034370 -0.38980600 -0.37998763 -0.36561326 + -0.36030686 -0.32159275 -0.31076923 -0.28498958 -0.28126953 + -0.26967065 -0.25693839 -0.06088995 -0.01677091 -0.00161756 + 0.04253193 0.06219545 + + E(LUMO) : -0.06088995 au (symmetry 1) + - E(HOMO) : -0.25693839 au (symmetry 1) + ------------------------------------------ + gap : 0.19604844 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 96.488 100.360 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146513650230 + @ Nuclear repulsion: 778.457453689681 + @ Electronic energy: -1426.603967339911 + + @ Final gradient norm: 0.000002148304 + + + Date and time (Linux) : Mon Jan 6 05:53:45 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 96.50 seconds + >>>> Total wall time used in SIRIUS : 100.45 seconds + + + Date and time (Linux) : Mon Jan 6 05:53:45 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius squarely increased due to very good ratio. + Updated trust radius 0.11585 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.065380 -0.045720 -0.012868 + + Center of mass gauge origin : 0.065380 -0.045720 -0.012868 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:53:45 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:55:46 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:28 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:01 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 1 second + >>>> Total wall time used in ABACUS: 2 minutes 1 second + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4040348646 -3.0847620430 1.9964830798 + C -2.1578483224 -1.8215983318 -3.1086255134 + C -3.6260792943 -4.5951917597 0.2213208731 + C -3.5094348362 -3.9552226922 -2.3451429050 + C 3.6869655445 4.6705953267 -3.0433408869 + C -1.0434982977 -0.9106030339 1.2731566763 + C -0.9322145020 -0.3159341905 -1.3215514136 + O 0.0683449880 -0.1134219313 5.6072899280 + O 4.3179846305 0.3089597640 -1.6511496145 + O 1.2679809552 2.7805779566 2.6676184180 + C 0.1169568806 0.5438365807 3.3595278753 + C 2.9295213348 2.0654330366 -2.2395000420 + O 0.2789398173 1.8607751761 -2.2659696813 + H 1.9834275794 3.5711796958 4.1868990116 + H -2.4685922218 -3.5389257382 3.9924345138 + H -2.0306690930 -1.2876132526 -5.0812957873 + H -4.6620172151 -6.2556043046 0.8294978380 + H -4.4559035055 -5.1146941003 -3.7468410518 + H 3.0646139049 6.0234966190 -1.6063972917 + H 5.7344046219 4.7643735884 -3.2535738856 + H 2.7629031618 5.1796839804 -4.8214754568 + + + + + + Optimization information + ------------------------ + + Iteration number : 12 + End of optimization : F + Energy at this geometry is : -648.146514 + Energy change from last geom. : -0.000003 + Norm of gradient : 0.000712 + Norm of step : 0.019032 + Updated trust radius : 0.115852 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32717773 ( 82.4% ) + Megabytes written: 499.653 + + >>> Time used in TWOINT is 13.00 seconds + >>>> Total CPU time used in HERMIT: 13.65 seconds + >>>> Total wall time used in HERMIT: 13.66 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321865808400 93.9999867264 -1.33D-05 + 1 -648.146487579 1.38686D-02 2.61D-05 1 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322072380861 93.9999867256 -1.33D-05 + 2 -648.146514140 1.73082D-03 -2.66D-05 2 + Virial theorem: -V/T = 2.005138 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321958079432 93.9999867224 -1.33D-05 + 3 -648.146514249 2.20028D-03 -1.09D-07 3 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321998830640 93.9999867243 -1.33D-05 + 4 -648.146514469 7.22196D-04 -2.20D-07 4 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321985045162 93.9999867239 -1.33D-05 + 5 -648.146514491 3.01050D-04 -2.19D-08 5 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322016840414 93.9999867239 -1.33D-05 + 6 -648.146514496 5.80513D-05 -5.43D-09 6 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322001134433 93.9999867239 -1.33D-05 + 7 -648.146514496 2.02144D-05 -1.88D-10 7 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.322001708132 93.9999867239 -1.33D-05 + 8 -648.146514496 9.62094D-06 -2.59D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 247.70 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19783456 -19.19558320 -19.14802299 -19.14709977 -10.33756445 + -10.33373486 -10.27240798 -10.22212707 -10.21003279 -10.20611415 + -10.20415107 -10.20165556 -10.19508124 -1.11962478 -1.11030379 + -1.03653950 -1.02665897 -0.87850738 -0.78838624 -0.78250786 + -0.74771615 -0.68010816 -0.64353908 -0.61022475 -0.58784549 + -0.52839399 -0.50646574 -0.49537612 -0.48276659 -0.46954124 + -0.46748468 -0.45670161 -0.44989341 -0.44664606 -0.41480756 + -0.40542064 -0.40037841 -0.38982190 -0.37996718 -0.36565953 + -0.36034433 -0.32160312 -0.31067701 -0.28501289 -0.28124049 + -0.26974010 -0.25703633 -0.06090457 -0.01672895 -0.00160506 + 0.04257411 0.06223072 + + E(LUMO) : -0.06090457 au (symmetry 1) + - E(HOMO) : -0.25703633 au (symmetry 1) + ------------------------------------------ + gap : 0.19613176 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 84.185 84.301 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146514496390 + @ Nuclear repulsion: 778.440999777432 + @ Electronic energy: -1426.587514273822 + + @ Final gradient norm: 0.000009620938 + + + Date and time (Linux) : Mon Jan 6 05:57:25 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 84.20 seconds + >>>> Total wall time used in SIRIUS : 84.34 seconds + + + Date and time (Linux) : Mon Jan 6 05:57:25 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.01903 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064171 -0.045032 -0.013134 + + Center of mass gauge origin : 0.064171 -0.045032 -0.013134 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:57:25 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:59:30 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:31 73 % + TWOTEX 00:00:34 27 % + + TOTAL 00:02:05 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 5 seconds + >>>> Total wall time used in ABACUS: 2 minutes 6 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4034477945 -3.0851497608 1.9963525075 + C -2.1570567010 -1.8228031621 -3.1090720919 + C -3.6253254267 -4.5960224160 0.2213605583 + C -3.5092268819 -3.9560812017 -2.3450767741 + C 3.6868902734 4.6711265615 -3.0423875778 + C -1.0439397397 -0.9103626711 1.2728044091 + C -0.9318559887 -0.3169037476 -1.3221539721 + O 0.0651100469 -0.1106173069 5.6072376201 + O 4.3184323463 0.3087992680 -1.6519380437 + O 1.2697390022 2.7800514097 2.6662424466 + C 0.1160628694 0.5447048188 3.3588681917 + C 2.9297781714 2.0653399630 -2.2399653668 + O 0.2793605764 1.8602328367 -2.2666035284 + H 1.9844916155 3.5708267386 4.1857224264 + H -2.4703534549 -3.5372084492 3.9927062765 + H -2.0295300968 -1.2893225300 -5.0818093896 + H -4.6626158035 -6.2554764938 0.8299389599 + H -4.4561418221 -5.1154460698 -3.7465706159 + H 3.0706655483 6.0220103504 -1.6007349494 + H 5.7337824808 4.7634968000 -3.2594016121 + H 2.7569320453 5.1841454086 -4.8161547904 + + + + + + Optimization information + ------------------------ + + Iteration number : 13 + End of optimization : F + Energy at this geometry is : -648.146514 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000549 + Norm of step : 0.012431 + Updated trust radius : 0.019032 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32717769 ( 82.4% ) + Megabytes written: 499.653 + + >>> Time used in TWOINT is 12.74 seconds + >>>> Total CPU time used in HERMIT: 13.10 seconds + >>>> Total wall time used in HERMIT: 13.19 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321906497937 93.9999864920 -1.35D-05 + 1 -648.146509764 6.34307D-03 4.73D-06 1 + Virial theorem: -V/T = 2.005140 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321790543862 93.9999864954 -1.35D-05 + 2 -648.146515186 6.70581D-04 -5.42D-06 2 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321943912094 93.9999864954 -1.35D-05 + 3 -648.146515226 6.20715D-04 -3.99D-08 3 + Virial theorem: -V/T = 2.005139 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321844407238 93.9999864957 -1.35D-05 + 4 -648.146515245 2.20778D-04 -1.89D-08 4 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321844740390 93.9999864961 -1.35D-05 + 5 -648.146515247 1.20699D-04 -1.95D-09 5 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321851703567 93.9999864959 -1.35D-05 + 6 -648.146515248 2.31107D-05 -7.13D-10 6 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321853853685 93.9999864959 -1.35D-05 + 7 -648.146515248 8.45494D-06 -2.75D-11 7 + + *** DIIS converged in 7 iterations ! + - total time used in SIRFCK : 257.78 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19784215 -19.19556642 -19.14796965 -19.14711905 -10.33758451 + -10.33370551 -10.27242350 -10.22215080 -10.21006660 -10.20614373 + -10.20417794 -10.20168502 -10.19506640 -1.11960520 -1.11025710 + -1.03646178 -1.02664834 -0.87853085 -0.78839754 -0.78250751 + -0.74771433 -0.68011462 -0.64353240 -0.61022777 -0.58784155 + -0.52840412 -0.50647401 -0.49533469 -0.48276735 -0.46952955 + -0.46750142 -0.45668253 -0.44989846 -0.44665562 -0.41478507 + -0.40541476 -0.40038806 -0.38981680 -0.37997033 -0.36566154 + -0.36033040 -0.32161795 -0.31064553 -0.28501392 -0.28121242 + -0.26975786 -0.25706375 -0.06094487 -0.01673527 -0.00158179 + 0.04255482 0.06221907 + + E(LUMO) : -0.06094487 au (symmetry 1) + - E(HOMO) : -0.25706375 au (symmetry 1) + ------------------------------------------ + gap : 0.19611888 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 73.692 73.957 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146515247987 + @ Nuclear repulsion: 778.436257970861 + @ Electronic energy: -1426.582773218848 + + @ Final gradient norm: 0.000008454937 + + + Date and time (Linux) : Mon Jan 6 06:00:58 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 73.70 seconds + >>>> Total wall time used in SIRIUS : 74.02 seconds + + + Date and time (Linux) : Mon Jan 6 06:00:58 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.01903 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064214 -0.045066 -0.013469 + + Center of mass gauge origin : 0.064214 -0.045066 -0.013469 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:00:58 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:02:59 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:27 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:01 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 1 second + >>>> Total wall time used in ABACUS: 2 minutes 1 second + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4040563861 -3.0846754665 1.9964532446 + C -2.1557810819 -1.8240856010 -3.1093607898 + C -3.6244414477 -4.5968401969 0.2214568512 + C -3.5079856495 -3.9574449766 -2.3450695203 + C 3.6872089972 4.6714033106 -3.0416724780 + C -1.0436658369 -0.9104551189 1.2725903662 + C -0.9306246874 -0.3181544288 -1.3226286251 + O 0.0585312097 -0.1066124632 5.6081725354 + O 4.3193495610 0.3073442475 -1.6561582981 + O 1.2710669951 2.7798023522 2.6655847679 + C 0.1137926027 0.5462200038 3.3588192363 + C 2.9304424200 2.0646706735 -2.2420081845 + O 0.2801198947 1.8594900333 -2.2672210667 + H 1.9841441191 3.5713356245 4.1854046010 + H -2.4724284999 -3.5352685276 3.9931117654 + H -2.0288562351 -1.2903325304 -5.0820200789 + H -4.6615605361 -6.2563716516 0.8302245481 + H -4.4556863034 -5.1164027969 -3.7463799307 + H 3.0820922420 6.0187356953 -1.5916641498 + H 5.7330847105 4.7612476483 -3.2705466799 + H 2.7470051782 5.1917345157 -4.8077234304 + + + + + + Optimization information + ------------------------ + + Iteration number : 14 + End of optimization : F + Energy at this geometry is : -648.146515 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000408 + Norm of step : 0.019032 + Updated trust radius : 0.019032 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716376 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 12.99 seconds + >>>> Total CPU time used in HERMIT: 13.65 seconds + >>>> Total wall time used in HERMIT: 13.76 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321622527016 93.9999863616 -1.36D-05 + 1 -648.146499984 1.08099D-02 1.53D-05 1 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321416146404 93.9999863668 -1.36D-05 + 2 -648.146515728 1.12129D-03 -1.57D-05 2 + Virial theorem: -V/T = 2.005145 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321649670710 93.9999863676 -1.36D-05 + 3 -648.146515835 1.12309D-03 -1.07D-07 3 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321513714332 93.9999863671 -1.36D-05 + 4 -648.146515890 4.34470D-04 -5.50D-08 4 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321498123888 93.9999863675 -1.36D-05 + 5 -648.146515899 1.50665D-04 -8.72D-09 5 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321513939748 93.9999863674 -1.36D-05 + 6 -648.146515900 3.36890D-05 -1.21D-09 6 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321517629159 93.9999863674 -1.36D-05 + 7 -648.146515900 1.16951D-05 -6.89D-11 7 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321517810633 93.9999863675 -1.36D-05 + 8 -648.146515900 6.53592D-06 -7.05D-12 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 269.73 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19787527 -19.19556762 -19.14793331 -19.14714708 -10.33762548 + -10.33368801 -10.27244632 -10.22218660 -10.21009998 -10.20617542 + -10.20419919 -10.20171333 -10.19507053 -1.11955190 -1.11021416 + -1.03638185 -1.02660516 -0.87854884 -0.78841059 -0.78251385 + -0.74771711 -0.68012704 -0.64353398 -0.61023719 -0.58784729 + -0.52841552 -0.50648340 -0.49530195 -0.48275746 -0.46953535 + -0.46752102 -0.45664765 -0.44989277 -0.44666300 -0.41476597 + -0.40539297 -0.40038190 -0.38981962 -0.38000946 -0.36566005 + -0.36031015 -0.32162707 -0.31061571 -0.28501348 -0.28118990 + -0.26977530 -0.25709478 -0.06100464 -0.01674828 -0.00159094 + 0.04251029 0.06217366 + + E(LUMO) : -0.06100464 au (symmetry 1) + - E(HOMO) : -0.25709478 au (symmetry 1) + ------------------------------------------ + gap : 0.19609014 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 85.073 117.765 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146515899816 + @ Nuclear repulsion: 778.391749474345 + @ Electronic energy: -1426.538265374161 + + @ Final gradient norm: 0.000006535916 + + + Date and time (Linux) : Mon Jan 6 06:05:11 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 85.09 seconds + >>>> Total wall time used in SIRIUS : 117.83 seconds + + + Date and time (Linux) : Mon Jan 6 06:05:11 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.02284 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.064101 -0.045132 -0.013980 + + Center of mass gauge origin : 0.064101 -0.045132 -0.013980 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:05:11 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:07:15 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:35 28 % + REST 00:00:01 1 % + + TOTAL 00:02:04 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 4 seconds + >>>> Total wall time used in ABACUS: 2 minutes 4 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4045331795 -3.0842383418 1.9965245116 + C -2.1540472998 -1.8247872710 -3.1094378342 + C -3.6239040034 -4.5969745187 0.2212948105 + C -3.5058023931 -3.9585593143 -2.3453519333 + C 3.6871728549 4.6711818131 -3.0418469632 + C -1.0445769458 -0.9096551923 1.2728842830 + C -0.9307518014 -0.3177884703 -1.3224107372 + O 0.0507332773 -0.1023051606 5.6095946807 + O 4.3184225475 0.3059549831 -1.6598480161 + O 1.2735664378 2.7785999404 2.6657786896 + C 0.1112263272 0.5477479796 3.3594315103 + C 2.9297752715 2.0642104850 -2.2438786887 + O 0.2795011559 1.8602436125 -2.2668602341 + H 1.9847648782 3.5707138693 4.1861509229 + H -2.4745002204 -3.5338996039 3.9933623742 + H -2.0260224948 -1.2917282206 -5.0822066987 + H -4.6610207083 -6.2565382130 0.8299691187 + H -4.4514427446 -5.1187777028 -3.7470179355 + H 3.0969824628 6.0153163590 -1.5824844958 + H 5.7316068808 4.7568214732 -3.2855455864 + H 2.7346009634 5.1998018404 -4.7987370943 + + + + + + Optimization information + ------------------------ + + Iteration number : 15 + End of optimization : F + Energy at this geometry is : -648.146516 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000374 + Norm of step : 0.022840 + Updated trust radius : 0.022839 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716470 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 13.36 seconds + >>>> Total CPU time used in HERMIT: 13.57 seconds + >>>> Total wall time used in HERMIT: 13.65 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321492062442 93.9999864791 -1.35D-05 + 1 -648.146493398 1.29347D-02 2.25D-05 1 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321436463075 93.9999864770 -1.35D-05 + 2 -648.146516194 1.28692D-03 -2.28D-05 2 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321511526763 93.9999864773 -1.35D-05 + 3 -648.146516381 1.04632D-03 -1.87D-07 3 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321451476068 93.9999864766 -1.35D-05 + 4 -648.146516423 5.28694D-04 -4.19D-08 4 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321464953341 93.9999864767 -1.35D-05 + 5 -648.146516437 1.06687D-04 -1.39D-08 5 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321462458546 93.9999864768 -1.35D-05 + 6 -648.146516437 2.88990D-05 -6.93D-10 6 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321466332862 93.9999864768 -1.35D-05 + 7 -648.146516438 1.85379D-05 -3.73D-11 7 + Virial theorem: -V/T = 2.005144 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321465945027 93.9999864768 -1.35D-05 + 8 -648.146516438 5.26104D-06 -1.64D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 282.33 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19789824 -19.19558244 -19.14788950 -19.14716088 -10.33764440 + -10.33366054 -10.27245020 -10.22220493 -10.21011485 -10.20618894 + -10.20421169 -10.20172744 -10.19506032 -1.11955319 -1.11022119 + -1.03634594 -1.02659595 -0.87856366 -0.78842482 -0.78251795 + -0.74771410 -0.68013749 -0.64354686 -0.61023966 -0.58786134 + -0.52843068 -0.50649553 -0.49527514 -0.48276170 -0.46955778 + -0.46753795 -0.45662943 -0.44990773 -0.44666722 -0.41472978 + -0.40540048 -0.40038491 -0.38981596 -0.37999262 -0.36565855 + -0.36032103 -0.32164304 -0.31057538 -0.28501489 -0.28116319 + -0.26979652 -0.25713058 -0.06103613 -0.01675118 -0.00159107 + 0.04250765 0.06213588 + + E(LUMO) : -0.06103613 au (symmetry 1) + - E(HOMO) : -0.25713058 au (symmetry 1) + ------------------------------------------ + gap : 0.19609445 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 85.261 85.323 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516437553 + @ Nuclear repulsion: 778.379364191162 + @ Electronic energy: -1426.525880628716 + + @ Final gradient norm: 0.000005261042 + + + Date and time (Linux) : Mon Jan 6 06:08:55 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 85.28 seconds + >>>> Total wall time used in SIRIUS : 85.42 seconds + + + Date and time (Linux) : Mon Jan 6 06:08:55 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.02741 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063511 -0.044896 -0.014206 + + Center of mass gauge origin : 0.063511 -0.044896 -0.014206 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:08:55 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:11:04 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:32 73 % + TWOTEX 00:00:34 27 % + + TOTAL 00:02:07 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 7 seconds + >>>> Total wall time used in ABACUS: 2 minutes 9 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4056990914 -3.0835331284 1.9967992211 + C -2.1523083214 -1.8252203009 -3.1092016955 + C -3.6224109949 -4.5976940277 0.2210157774 + C -3.5032195571 -3.9596054825 -2.3456657963 + C 3.6872600401 4.6707477833 -3.0420062021 + C -1.0464506361 -0.9083939963 1.2735954965 + C -0.9309369217 -0.3170565953 -1.3217268775 + O 0.0416365678 -0.0970243145 5.6113167650 + O 4.3173249237 0.3038894216 -1.6655234890 + O 1.2763056821 2.7770256767 2.6659838442 + C 0.1077941115 0.5498313372 3.3604404452 + C 2.9290377611 2.0634785182 -2.2462374661 + O 0.2786123305 1.8613777608 -2.2655694853 + H 1.9858810508 3.5700536233 4.1866516122 + H -2.4757740197 -3.5335973366 3.9935389265 + H -2.0233320212 -1.2925892357 -5.0820540737 + H -4.6592368446 -6.2575157208 0.8293984504 + H -4.4476789985 -5.1203646141 -3.7476724670 + H 3.1114569035 6.0117119943 -1.5739164090 + H 5.7301342227 4.7522451593 -3.2995880250 + H 2.7233550792 5.2075738243 -4.7902138681 + + + + + + Optimization information + ------------------------ + + Iteration number : 16 + End of optimization : F + Energy at this geometry is : -648.146516 + Energy change from last geom. : -0.000001 + Norm of gradient : 0.000475 + Norm of step : 0.021730 + Updated trust radius : 0.027408 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716495 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 13.18 seconds + >>>> Total CPU time used in HERMIT: 13.57 seconds + >>>> Total wall time used in HERMIT: 13.58 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321580223520 93.9999866285 -1.34D-05 + 1 -648.146490565 1.37930D-02 2.59D-05 1 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321640294718 93.9999866227 -1.34D-05 + 2 -648.146516456 1.37627D-03 -2.59D-05 2 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321584204549 93.9999866225 -1.34D-05 + 3 -648.146516704 7.79501D-04 -2.47D-07 3 + Virial theorem: -V/T = 2.005143 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321605679614 93.9999866217 -1.34D-05 + 4 -648.146516712 6.74295D-04 -8.69D-09 4 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321629971493 93.9999866218 -1.34D-05 + 5 -648.146516734 1.24618D-04 -2.20D-08 5 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321609547985 93.9999866220 -1.34D-05 + 6 -648.146516735 3.12860D-05 -8.98D-10 6 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321610117566 93.9999866220 -1.34D-05 + 7 -648.146516735 2.05075D-05 -5.53D-11 7 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321611024603 93.9999866220 -1.34D-05 + 8 -648.146516735 6.16743D-06 -1.84D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 294.09 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792032 -19.19558160 -19.14787304 -19.14716380 -10.33765140 + -10.33364177 -10.27243694 -10.22220300 -10.21010872 -10.20618388 + -10.20420768 -10.20172644 -10.19504467 -1.11959064 -1.11025371 + -1.03636107 -1.02662092 -0.87856425 -0.78843273 -0.78251131 + -0.74771121 -0.68014472 -0.64356886 -0.61023017 -0.58787963 + -0.52844907 -0.50650106 -0.49526649 -0.48276731 -0.46959899 + -0.46754664 -0.45661834 -0.44993542 -0.44667072 -0.41470278 + -0.40541287 -0.40038960 -0.38982048 -0.37996464 -0.36564690 + -0.36035483 -0.32165784 -0.31051595 -0.28502043 -0.28115306 + -0.26981943 -0.25715382 -0.06103739 -0.01673536 -0.00161177 + 0.04253265 0.06208618 + + E(LUMO) : -0.06103739 au (symmetry 1) + - E(HOMO) : -0.25715382 au (symmetry 1) + ------------------------------------------ + gap : 0.19611642 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 84.521 84.587 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516735277 + @ Nuclear repulsion: 778.370178451948 + @ Electronic energy: -1426.516695187225 + + @ Final gradient norm: 0.000006167429 + + + Date and time (Linux) : Mon Jan 6 06:12:43 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 84.53 seconds + >>>> Total wall time used in SIRIUS : 84.65 seconds + + + Date and time (Linux) : Mon Jan 6 06:12:43 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.02741 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062725 -0.044579 -0.014423 + + Center of mass gauge origin : 0.062725 -0.044579 -0.014423 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:12:43 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:15:05 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:41 74 % + TWOTEX 00:00:34 25 % + + TOTAL 00:02:15 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 15 seconds + >>>> Total wall time used in ABACUS: 2 minutes 22 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4063251183 -3.0832878927 1.9969446512 + C -2.1516909744 -1.8254893216 -3.1090629999 + C -3.6230742289 -4.5972637864 0.2210997364 + C -3.5025495646 -3.9598655522 -2.3457597615 + C 3.6870705260 4.6709137232 -3.0421213627 + C -1.0466689590 -0.9083906137 1.2738293237 + C -0.9309059194 -0.3168373131 -1.3214261113 + O 0.0394709837 -0.0960960030 5.6118041760 + O 4.3171927844 0.3035991467 -1.6674267403 + O 1.2776863814 2.7759997837 2.6661177556 + C 0.1073113274 0.5499790261 3.3608102535 + C 2.9288958235 2.0634993307 -2.2469030841 + O 0.2782658923 1.8617196855 -2.2648322218 + H 1.9870495858 3.5694833550 4.1866727706 + H -2.4773087670 -3.5329278266 3.9937302004 + H -2.0223248607 -1.2929482136 -5.0819409052 + H -4.6589621867 -6.2577401184 0.8292693484 + H -4.4459102915 -5.1212803175 -3.7479521583 + H 3.1139049926 6.0112319136 -1.5725300137 + H 5.7295472288 4.7517798517 -3.3023167034 + H 2.7210766110 5.2092614888 -4.7886414699 + + + + + + Optimization information + ------------------------ + + Iteration number : 17 + End of optimization : F + Energy at this geometry is : -648.146517 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000323 + Norm of step : 0.005129 + Updated trust radius : 0.027408 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716287 ( 82.4% ) + Megabytes written: 499.635 + + >>> Time used in TWOINT is 13.27 seconds + >>>> Total CPU time used in HERMIT: 13.48 seconds + >>>> Total wall time used in HERMIT: 13.50 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321667990084 93.9999865418 -1.35D-05 + 1 -648.146514926 3.68290D-03 1.81D-06 1 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321740934247 93.9999865395 -1.35D-05 + 2 -648.146516770 4.11908D-04 -1.84D-06 2 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321647540275 93.9999865394 -1.35D-05 + 3 -648.146516787 3.03689D-04 -1.71D-08 3 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321716387377 93.9999865392 -1.35D-05 + 4 -648.146516791 1.35985D-04 -4.22D-09 4 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321706422666 93.9999865392 -1.35D-05 + 5 -648.146516792 6.54083D-05 -8.01D-10 5 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321702311467 93.9999865393 -1.35D-05 + 6 -648.146516792 1.52559D-05 -2.17D-10 6 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321702170948 93.9999865393 -1.35D-05 + 7 -648.146516792 4.97045D-06 -1.02D-11 7 + + *** DIIS converged in 7 iterations ! + - total time used in SIRFCK : 305.37 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792422 -19.19557037 -19.14789058 -19.14715261 -10.33764549 + -10.33365037 -10.27242403 -10.22218733 -10.21009414 -10.20616602 + -10.20419583 -10.20171406 -10.19504292 -1.11960074 -1.11026155 + -1.03639074 -1.02663221 -0.87854635 -0.78842387 -0.78250171 + -0.74771381 -0.68014060 -0.64357552 -0.61021967 -0.58788693 + -0.52845261 -0.50649307 -0.49528449 -0.48276746 -0.46960313 + -0.46753965 -0.45661710 -0.44994389 -0.44666175 -0.41471377 + -0.40541981 -0.40038079 -0.38981767 -0.37996674 -0.36564553 + -0.36034148 -0.32165899 -0.31050104 -0.28501944 -0.28116406 + -0.26981669 -0.25714148 -0.06101876 -0.01672641 -0.00162487 + 0.04255110 0.06206440 + + E(LUMO) : -0.06101876 au (symmetry 1) + - E(HOMO) : -0.25714148 au (symmetry 1) + ------------------------------------------ + gap : 0.19612272 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 75.506 77.599 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516792206 + @ Nuclear repulsion: 778.366650202220 + @ Electronic energy: -1426.513166994425 + + @ Final gradient norm: 0.000004970452 + + + Date and time (Linux) : Mon Jan 6 06:16:37 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 75.52 seconds + >>>> Total wall time used in SIRIUS : 77.65 seconds + + + Date and time (Linux) : Mon Jan 6 06:16:37 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00513 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062559 -0.044540 -0.014444 + + Center of mass gauge origin : 0.062559 -0.044540 -0.014444 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:16:37 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:18:40 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:29 72 % + TWOTEX 00:00:34 28 % + + TOTAL 00:02:03 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 3 seconds + >>>> Total wall time used in ABACUS: 2 minutes 3 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + + + Optimization information + ------------------------ + + Iteration number : 18 + End of optimization : F + Energy at this geometry is : -648.146517 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000138 + Norm of step : 0.002993 + Updated trust radius : 0.005129 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32716170 ( 82.4% ) + Megabytes written: 499.626 + + >>> Time used in TWOINT is 13.29 seconds + >>>> Total CPU time used in HERMIT: 13.97 seconds + >>>> Total wall time used in HERMIT: 13.98 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + K-S energy, electrons, error : -69.321692244489 93.9999865694 -1.34D-05 + 1 -648.146516511 1.47536D-03 2.81D-07 1 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321720296032 93.9999865703 -1.34D-05 + 2 -648.146516802 1.83753D-04 -2.91D-07 2 + Virial theorem: -V/T = 2.005141 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321674903831 93.9999865704 -1.34D-05 + 3 -648.146516801 2.89420D-04 6.20D-10 3 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321703803709 93.9999865705 -1.34D-05 + 4 -648.146516805 5.96742D-05 -4.11D-09 4 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321706770784 93.9999865704 -1.34D-05 + 5 -648.146516805 2.62599D-05 -1.59D-10 5 + Virial theorem: -V/T = 2.005142 + MULPOP C -0.16; C -0.11; C -0.12; C -0.12; C -0.46; C 0.12; C 0.26; O -0.41; O -0.40; O -0.57; + C 0.44; C 0.53; O -0.55; H 0.39; H 0.18; H 0.15; H 0.14; H 0.14; H 0.19; H 0.17; + H 0.18; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -69.321704052816 93.9999865705 -1.34D-05 + 6 -648.146516805 7.80462D-06 -3.55D-11 6 + + *** DIIS converged in 6 iterations ! + - total time used in SIRFCK : 314.86 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Kohn-Sham orbital energies + + 1 -19.19792287 -19.19556412 -19.14790815 -19.14714524 -10.33764056 + -10.33366070 -10.27241972 -10.22217862 -10.21008905 -10.20615513 + -10.20419181 -10.20170842 -10.19504423 -1.11959711 -1.11025740 + -1.03640430 -1.02663290 -0.87853600 -0.78841569 -0.78249737 + -0.74771483 -0.68013402 -0.64357183 -0.61021579 -0.58788505 + -0.52844851 -0.50648580 -0.49529316 -0.48276199 -0.46959899 + -0.46753510 -0.45661951 -0.44994094 -0.44665792 -0.41472503 + -0.40542769 -0.40037780 -0.38981552 -0.37994882 -0.36564489 + -0.36034895 -0.32165485 -0.31050506 -0.28501895 -0.28117257 + -0.26981046 -0.25713028 -0.06100812 -0.01672425 -0.00163026 + 0.04255563 0.06206536 + + E(LUMO) : -0.06100812 au (symmetry 1) + - E(HOMO) : -0.25713028 au (symmetry 1) + ------------------------------------------ + gap : 0.19612216 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 64.594 64.846 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final DFT energy: -648.146516805360 + @ Nuclear repulsion: 778.363252071364 + @ Electronic energy: -1426.509768876725 + + @ Final gradient norm: 0.000007804624 + + + Date and time (Linux) : Mon Jan 6 06:19:59 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 64.61 seconds + >>>> Total wall time used in SIRIUS : 64.93 seconds + + + Date and time (Linux) : Mon Jan 6 06:19:59 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00299 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062635 -0.044579 -0.014388 + + Center of mass gauge origin : 0.062635 -0.044579 -0.014388 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:19:59 2014 + Host name : wn448 + DFT grid generation - Radial Quadrature : LMG scheme + DFT grid generation - Partitioning : Original Becke partitioning + DFT grid generation - Radial integration threshold: 1e-13 + DFT grid generation - Angular polynomials in range [15 35] + DFT grid generation - Atom: 1*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 2*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 3*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 4*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 5*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 6*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 7*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 8*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 9*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 10*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 11*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 12*1 points= 20338 compressed from 20338 (107 radial) + DFT grid generation - Atom: 13*1 points= 20424 compressed from 20424 (108 radial) + DFT grid generation - Atom: 14*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 15*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 16*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 17*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 18*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 19*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 20*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Atom: 21*1 points= 18774 compressed from 18774 ( 81 radial) + DFT grid generation - Number of grid points: 414930; grid generation time: 1.8 s + + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:22:03 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + ONEINT 00:01:30 73 % + TWOTEX 00:00:34 27 % + REST 00:00:01 1 % + + TOTAL 00:02:04 100 % + + + >>>> Total CPU time used in ABACUS: 2 minutes 4 seconds + >>>> Total wall time used in ABACUS: 2 minutes 4 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Final geometry (au) + ------------------- + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + + + Optimization information + ------------------------ + + Iteration number : 19 + End of optimization : T + Energy at this geometry is : -648.146517 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000053 + Norm of step : 0.000813 + Updated trust radius : 0.002993 + Total Hessian index : 0 + + + + Center of mass dipole origin : 0.062635 -0.044579 -0.014388 + + Center of mass gauge origin : 0.062635 -0.044579 -0.014388 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 06:22:04 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 06:22:04 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -648.1465168054 au (Hartrees) + -17636.96389314 eV + -1701708.4175 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3133303654 au + Mass-velocity correction: -1.6504446663 au + + Total relativistic correction: -0.3371143009 au (0.0520%) + Non-relativistic + relativistic energy: -648.4836311062 au + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 1.066345 2.710378 9.040847 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.54695967 -1.39023273 -4.63731724 + y 0.47977661 1.21947044 4.06771553 + z -0.77957723 -1.98148755 -6.60953101 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.3034 Angstrom ( 15.6911 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.392667 + bond distance: C C 1.396352 + bond distance: C C 1.401046 + bond distance: C C 1.410209 + bond distance: C C 1.396286 + bond distance: C C 1.409908 + bond distance: C C 1.479264 + bond distance: C O 1.239776 + bond distance: C O 1.380679 + bond distance: C C 1.497296 + bond distance: C O 1.225165 + bond distance: O C 1.409827 + bond distance: O C 1.406803 + bond distance: H O 0.982181 + bond distance: H C 1.083760 + bond distance: H C 1.083536 + bond distance: H C 1.084508 + bond distance: H C 1.085129 + bond distance: H C 1.095337 + bond distance: H C 1.090389 + bond distance: H C 1.093891 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.485 + bond angle: C C H 121.035 + bond angle: C C H 117.479 + bond angle: C C C 120.223 + bond angle: C C H 121.429 + bond angle: C C H 118.348 + bond angle: C C C 119.647 + bond angle: C C H 119.970 + bond angle: C C H 120.383 + bond angle: C C C 119.900 + bond angle: C C H 119.725 + bond angle: C C H 120.374 + bond angle: C C H 108.845 + bond angle: C C H 109.708 + bond angle: C C H 110.621 + bond angle: H C H 109.803 + bond angle: H C H 107.565 + bond angle: H C H 110.259 + bond angle: C C C 117.885 + bond angle: C C C 115.708 + bond angle: C C C 126.404 + bond angle: C C C 120.855 + bond angle: C C O 115.954 + bond angle: C C O 123.106 + bond angle: C O H 108.549 + bond angle: C C O 124.157 + bond angle: C C O 115.563 + bond angle: O C O 120.272 + bond angle: C C O 127.602 + bond angle: C C O 109.585 + bond angle: O C O 122.811 + bond angle: C O C 120.815 + + + + + CPU time statistics for ABACUS + ------------------------------ + + + + + >>>> Total CPU time used in ABACUS: 0.28 seconds + >>>> Total wall time used in ABACUS: 0.29 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<< End of Optimization <<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + Final geometry + -------------- + + C -2.4064053076 -3.0832606868 1.9969558920 + C -2.1518218911 -1.8254298438 -3.1090549093 + C -3.6230441998 -4.5973010586 0.2211113485 + C -3.5026330926 -3.9598033373 -2.3457637660 + C 3.6870189281 4.6710309192 -3.0422783292 + C -1.0465987912 -0.9084663936 1.2738135183 + C -0.9309375634 -0.3167862644 -1.3214206084 + O 0.0402269586 -0.0968410734 5.6117201512 + O 4.3173361275 0.3038642559 -1.6670807054 + O 1.2775881533 2.7759731782 2.6663744122 + C 0.1076290925 0.5496968240 3.3608684729 + C 2.9290068762 2.0636376334 -2.2467447552 + O 0.2782746864 1.8617095985 -2.2647396344 + H 1.9871889109 3.5693622879 4.1868784457 + H -2.4771423277 -3.5330686887 3.9937063337 + H -2.0224043338 -1.2928821260 -5.0819344044 + H -4.6596892156 -6.2572808192 0.8293608188 + H -4.4459724640 -5.1212553792 -3.7479360989 + H 3.1121190331 6.0117457857 -1.5738066260 + H 5.7296485127 4.7523802663 -3.3008480569 + H 2.7223631737 5.2083152681 -4.7898168157 + + + + Iter Energy Change GradNorm Index StepLen TrustRad #Rej + ------------------------------------------------------------------------------- + 0 -648.137370 0.000000 0.083829 0 0.500000 0.500000 0 + 1 -648.144717 -0.007348 0.026961 0 0.599994* 0.600000 0 + 2 -648.145621 -0.000904 0.023646 0 0.177173* 0.599994 1 + 3 -648.146079 -0.000457 0.017374 0 0.177173 0.177173 0 + 4 -648.146333 -0.000254 0.005908 0 0.164229* 0.177173 0 + 5 -648.146417 -0.000085 0.004279 0 0.101763* 0.197074 0 + 6 -648.146436 -0.000018 0.003254 0 0.095279* 0.101763 0 + 7 -648.146453 -0.000017 0.003446 0 0.095279 0.095279 0 + 8 -648.146478 -0.000025 0.001950 0 0.054916* 0.114335 0 + 9 -648.146493 -0.000015 0.001377 0 0.114344 0.114335 0 + 10 -648.146505 -0.000012 0.001518 0 0.115852* 0.137212 0 + 11 -648.146511 -0.000006 0.001777 0 0.016769* 0.115852 0 + 12 -648.146514 -0.000003 0.000712 0 0.019032* 0.115852 0 + 13 -648.146514 -0.000001 0.000549 0 0.012431* 0.019032 0 + 14 -648.146515 -0.000001 0.000408 0 0.019032 0.019032 0 + 15 -648.146516 -0.000001 0.000374 0 0.022840 0.022839 0 + 16 -648.146516 -0.000001 0.000475 0 0.021730* 0.027408 0 + 17 -648.146517 0.000000 0.000323 0 0.005129* 0.027408 0 + 18 -648.146517 0.000000 0.000138 0 0.002993* 0.005129 0 + 19 -648.146517 0.000000 0.000053 0 0.000813* 0.002993 0 + + *) Newton step taken. + + Max interatomic separation is 8.3034 Angstrom ( 15.6911 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.392667 + bond distance: C C 1.396352 + bond distance: C C 1.401046 + bond distance: C C 1.410209 + bond distance: C C 1.396286 + bond distance: C C 1.409908 + bond distance: C C 1.479264 + bond distance: C O 1.239776 + bond distance: C O 1.380679 + bond distance: C C 1.497296 + bond distance: C O 1.225165 + bond distance: O C 1.409827 + bond distance: O C 1.406803 + bond distance: H O 0.982181 + bond distance: H C 1.083760 + bond distance: H C 1.083536 + bond distance: H C 1.084508 + bond distance: H C 1.085129 + bond distance: H C 1.095337 + bond distance: H C 1.090389 + bond distance: H C 1.093891 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.485 + bond angle: C C H 121.035 + bond angle: C C H 117.479 + bond angle: C C C 120.223 + bond angle: C C H 121.429 + bond angle: C C H 118.348 + bond angle: C C C 119.647 + bond angle: C C H 119.970 + bond angle: C C H 120.383 + bond angle: C C C 119.900 + bond angle: C C H 119.725 + bond angle: C C H 120.374 + bond angle: C C H 108.845 + bond angle: C C H 109.708 + bond angle: C C H 110.621 + bond angle: H C H 109.803 + bond angle: H C H 107.565 + bond angle: H C H 110.259 + bond angle: C C C 117.885 + bond angle: C C C 115.708 + bond angle: C C C 126.404 + bond angle: C C C 120.855 + bond angle: C C O 115.954 + bond angle: C C O 123.106 + bond angle: C O H 108.549 + bond angle: C C O 124.157 + bond angle: C C O 115.563 + bond angle: O C O 120.272 + bond angle: C C O 127.602 + bond angle: C C O 109.585 + bond angle: O C O 122.811 + bond angle: C O C 120.815 + + + + Geometry converged in 20 iterations! + + Energy at final geometry is : -648.146517 a.u. + Energy change during optimization : -0.009147 a.u. + -24.016 kJ/mol + + >>>> Total CPU time used in DALTON: 1 hour 22 minutes 38 seconds + >>>> Total wall time used in DALTON: 1 hour 28 minutes 24 seconds + + + Date and time (Linux) : Mon Jan 6 06:22:04 2014 + Host name : wn448 diff --git a/kml-dalton-2011.0/hf/aspirin.dal b/kml-dalton-2011.0/hf/aspirin.dal new file mode 100644 index 0000000..2a75f46 --- /dev/null +++ b/kml-dalton-2011.0/hf/aspirin.dal @@ -0,0 +1,6 @@ +**DALTON INPUT +.RUN WAVE FUNCTIONS +.OPTIMIZE +**WAVE FUNCTIONS +.HF +**END OF DALTON INPUT \ No newline at end of file diff --git a/kml-dalton-2011.0/hf/aspirin.mol b/kml-dalton-2011.0/hf/aspirin.mol new file mode 100644 index 0000000..c238f46 --- /dev/null +++ b/kml-dalton-2011.0/hf/aspirin.mol @@ -0,0 +1,31 @@ +BASIS +6-31G + Aspirin + For qmspeedtest +Atomtypes=5 Angstrom +Charge=6.0 Atoms=7 +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +Charge=8.0 Atoms=3 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +Charge=6.0 Atoms=2 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +Charge=8.0 Atoms=1 +O -1.36167 0.82832 -0.65825 +Charge=1.0 Atoms=8 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 diff --git a/kml-dalton-2011.0/hf/aspirin.out b/kml-dalton-2011.0/hf/aspirin.out new file mode 100644 index 0000000..dc4303c --- /dev/null +++ b/kml-dalton-2011.0/hf/aspirin.out @@ -0,0 +1,6700 @@ + + + **************************************************************************** + *************** DALTON2011 - An electronic structure program *************** + **************************************************************************** + + This is output from DALTON Release Dalton2011 (Rev. 0, July 2011) + ---------------------------------------------------------------------------- + NOTE: + + DALTON is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + an appropriate citation would be: + + "Dalton, a molecular electronic structure program, + Release Dalton2011 (2011), see http://daltonprogram.org" + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Gao Bin, University of Tromsoe, Norway (ECP with Gen1Int) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, SDU - Odense University, Denmark (SOPPA) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Helsinki, Finland (CCSD(R12)) + Luca Frediani, University of Tromsoe, Norway (PCM) + Christof Haettig, Ruhr University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Brano Jansik University of Aarhus Denmark (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, University of Tromsoe, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Sheela Kirpekar, SDU - Odense University, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, University of Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, Univ. of Southern Denmark, Denmark (Parallel CI) + Rika Kobayashi, ANU Supercomputer Facility, Australia (DIIS in CC, London in MCSCF) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (QM/MM code) + Henrik Koch, University of Trondheim, Norway (CC module, Cholesky decomposition) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM code) + Christian Neiss, Univ. Erlangen-Nürnberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM code) + Patrick Norman, University of Linkoeping, Sweden (cubic response and complex response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Anders Osted, Copenhagen University, Denmark (QM/MM code) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, University of Tromsoe, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C.M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, CNRS/ULP Toulouse, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Arnfinn H. Steindal, University of Tromsoe, Norway (parallel QM/MM) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Mon Jan 6 05:02:51 2014 + Host name : wn448 + + * Work memory size : 207360000 = 1.545 gigabytes. + + * Directories for basis set searches: + 1) /home/langner/qmspeedtest/kml-dalton-2011/hf + 2) /usr/local/dalton/2011/basis + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + -------------------------------------------------------------------------------- + + + Chosen parameters for *OPTIMI : + ------------------------------- + + Default 1st order method will be used: BFGS update. + Optimization will be performed in redundant internal coordinates. + Model Hessian will be used as initial Hessian. + The model Hessian parameters of Roland Lindh will be used. + + + Trust region method will be used to control step (default). + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + >>>>>>>>>> 1st Order Geometry Optimization >>>>>>>>>> + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + + Read .mol file to determine number of atoms: + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + No symmetry elements were found. + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: Aspirin + 2: For qmspeedtest + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 7 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 2 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 3 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 3 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 4 + -------------------- + Nuclear charge: 8.00000 + Number of symmetry independent centers: 1 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 8 : + "/usr/local/dalton/2011/basis/6-31G" + + Atomic type no. 5 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 8 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + "/usr/local/dalton/2011/basis/6-31G" + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + + Symmetry class found: C(1) + + Symmetry Independent Centres + ---------------------------- + 8 : 0.00000000 0.00000000 5.71883561 Isotope 1 + 8 : 3.95144317 0.00000000 -2.20849793 Isotope 1 + 8 : 0.99138422 2.91260306 2.86640618 Isotope 1 + 8 : 0.10219381 2.16216878 -1.97618094 Isotope 1 + 6 : 3.71978439 4.45353682 -3.14945415 Isotope 1 + 6 : -3.31766535 -3.84347988 -2.37247030 Isotope 1 + 6 : -3.37851418 -4.60575581 0.14691276 Isotope 1 + 6 : 2.68468284 1.92648656 -2.39437245 Isotope 1 + 6 : -2.13807820 -1.58311859 -3.03180069 Isotope 1 + 6 : -2.26931737 -3.09959577 2.01332625 Isotope 1 + 6 : -0.00359526 0.66786567 3.51445800 Isotope 1 + 6 : -1.00048527 -0.09414850 -1.16264025 Isotope 1 + 6 : -1.07649813 -0.81198757 1.38517479 Isotope 1 + 1 : 5.76101631 4.29586122 -3.44373713 Isotope 1 + 1 : 2.84511778 5.07035197 -4.91473298 Isotope 1 + 1 : -4.18503464 -5.01259262 -3.82206577 Isotope 1 + 1 : -4.29100008 -6.37231731 0.66619277 Isotope 1 + 1 : 3.37981373 5.82939719 -1.64716317 Isotope 1 + 1 : -2.09225099 -0.99031716 -4.99704044 Isotope 1 + 1 : 1.58438379 3.59364075 4.48460368 Isotope 1 + 1 : -2.34562932 -3.72325845 3.97361083 Isotope 1 + + No symmetry elements were found. + + + SYMGRP: Point group information + ------------------------------- + +Full point group is: C(1) +Represented as: C1 + + + Isotopic Masses + --------------- + + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + C 12.000000 + O 15.994915 + O 15.994915 + O 15.994915 + C 12.000000 + C 12.000000 + O 15.994915 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + H 1.007825 + + Total mass: 180.042260 amu + Natural abundance: 89.551 % + + Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 5 + Total number of atoms: 21 + + Basis set used is "6-31G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 7 6.0000 22 9 [10s4p|3s2p] + O 3 8.0000 22 9 [10s4p|3s2p] + C 2 6.0000 22 9 [10s4p|3s2p] + O 1 8.0000 22 9 [10s4p|3s2p] + H 8 1.0000 4 2 [4s|2s] + ---------------------------------------------------------------------- + total: 21 94.0000 318 133 + ---------------------------------------------------------------------- + + Threshold for integrals: 1.00D-15 + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 465.853973 0.639976 0.694851 -0.328045 + IB 658.879768 0.153174 0.302990 0.940603 + IC 1003.900338 0.752973 -0.652211 0.087474 + + + Rotational constants + -------------------- + + A B C + + 1084.8443 767.0277 503.4155 MHz + 0.036187 0.025585 0.016792 cm-1 + + +@ Nuclear repulsion energy : 782.661165278018 Hartree + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32928062 ( 82.9% ) + Megabytes written: 502.869 + + >>> Time used in TWOINT is 12.93 seconds + >>>> Total CPU time used in HERMIT: 13.20 seconds + >>>> Total wall time used in HERMIT: 13.51 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: T + Using EHT model: F + Number of Huckel orbitals each symmetry: 73 + + EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, + which normally is better than Extended Huckel Theory. + Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) + + Huckel EWMO eigenvalues for symmetry : 1 + -20.686299 -20.685440 -20.684293 -20.683719 -11.364887 + -11.357262 -11.355387 -11.353941 -11.351727 -11.349007 + -11.347607 -11.347253 -11.344149 -2.048467 -1.861079 + -1.851534 -1.569434 -1.481733 -1.424955 -1.386151 + -1.252068 -1.052620 -0.969028 -0.920476 -0.868620 + -0.841874 -0.787271 -0.756904 -0.748634 -0.728702 + -0.697590 -0.666649 -0.642210 -0.610388 -0.596123 + -0.590881 -0.584465 -0.573330 -0.550212 -0.534161 + -0.488981 -0.477522 -0.476171 -0.467060 -0.440136 + -0.421080 -0.385817 -0.289254 -0.270695 -0.244308 + -0.222468 -0.217811 -0.205328 -0.175564 -0.172115 + -0.161438 -0.155184 -0.151004 -0.132114 -0.123593 + -0.121971 -0.121928 -0.120788 -0.117763 -0.116079 + -0.115549 -0.112802 -0.102558 -0.097709 -0.095917 + -0.094684 -0.082601 -0.075879 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Mon Jan 6 05:03:05 2014 + Host name : wn448 + + Title lines from ".mol" input file: + Aspirin + For qmspeedtest + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + + Restricted, closed shell Hartree-Fock calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EWMO " input option. + + Wave function specification + ============================ + For the wave function of type : >>> HF <<< + Number of closed shell electrons 94 + Number of electrons in active shells 0 + Total charge of the molecule 0 + + Spin multiplicity 1 + Total number of symmetries 1 + Reference state symmetry 1 + + Orbital specifications + ====================== + Abelian symmetry species All | 1 + --- | --- + Occupied SCF orbitals 47 | 47 + Secondary orbitals 86 | 86 + Total number of orbitals 133 | 133 + Number of basis functions 133 | 133 + + Optimization information + ======================== + Number of configurations 1 + Number of orbital rotations 4042 + ------------------------------------------ + Total number of variables 4043 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.58 seconds + 1 -642.519486386 5.44412D+00 -6.43D+02 1 + Virial theorem: -V/T = 2.002222 + MULPOP C 0.14; C 0.05; C 0.15; C 0.27; C 0.30; C 0.38; C 0.66; O -1.02; O -1.06; O -0.57; + C 0.97; C 1.35; O -0.75; H 0.25; H -0.22; H -0.22; H -0.20; H -0.21; H -0.08; H -0.12; + H -0.08; + ----------------------------------------------------------------------------- + 2 -643.977300008 3.55874D+00 -1.46D+00 2 + Virial theorem: -V/T = 2.002437 + MULPOP C -0.17; C -0.20; C -0.18; C -0.20; C -0.77; C -0.39; C 0.11; O 0.38; O 0.22; O -0.57; + C -0.10; C -0.14; O -0.30; H 0.42; H 0.30; H 0.25; H 0.25; H 0.26; H 0.28; H 0.28; + H 0.27; + ----------------------------------------------------------------------------- + 3 -644.615296233 9.02143D-01 -6.38D-01 3 + Virial theorem: -V/T = 1.998785 + MULPOP C -0.18; C -0.20; C -0.22; C -0.17; C -0.53; C -0.01; C 0.38; O -0.68; O -0.63; O -0.62; + C 0.81; C 0.83; O -0.66; H 0.40; H 0.24; H 0.21; H 0.20; H 0.21; H 0.21; H 0.19; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.655834265 2.84905D-01 -4.05D-02 4 + Virial theorem: -V/T = 2.000497 + MULPOP C -0.14; C -0.18; C -0.18; C -0.14; C -0.51; C -0.11; C 0.37; O -0.51; O -0.52; O -0.73; + C 0.74; C 0.74; O -0.75; H 0.44; H 0.25; H 0.22; H 0.20; H 0.21; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.660736207 6.99700D-02 -4.90D-03 5 + Virial theorem: -V/T = 2.000495 + MULPOP C -0.16; C -0.19; C -0.21; C -0.17; C -0.52; C -0.12; C 0.39; O -0.56; O -0.54; O -0.71; + C 0.78; C 0.75; O -0.72; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.661136801 2.11180D-02 -4.01D-04 6 + Virial theorem: -V/T = 2.000258 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.661197978 5.58628D-03 -6.12D-05 7 + Virial theorem: -V/T = 2.000290 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.661202522 3.01242D-03 -4.54D-06 8 + Virial theorem: -V/T = 2.000294 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.661203406 8.94684D-04 -8.84D-07 9 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.661203565 4.74039D-04 -1.59D-07 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.661203609 1.70112D-04 -4.44D-08 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.661203618 8.56760D-05 -8.76D-09 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 13 -644.661203620 2.79372D-05 -1.86D-09 10 + Virial theorem: -V/T = 2.000291 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.12; C 0.38; O -0.56; O -0.54; O -0.72; + C 0.78; C 0.75; O -0.73; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 14 -644.661203620 9.57114D-06 -2.28D-10 10 + + *** DIIS converged in 14 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.63461258 -20.63041562 -20.58085612 -20.57431283 -11.42428139 + -11.42048264 -11.34247976 -11.28308420 -11.27343587 -11.27293231 + -11.26427341 -11.26018801 -11.24861529 -1.50354735 -1.48776259 + -1.39425869 -1.38225049 -1.18481663 -1.07022421 -1.05721237 + -1.01514793 -0.91761627 -0.86912938 -0.82752129 -0.79586605 + -0.73069930 -0.71972797 -0.70142789 -0.69474860 -0.67590592 + -0.66570031 -0.64877306 -0.63299122 -0.62357417 -0.59671773 + -0.58586684 -0.56790752 -0.56193434 -0.53245529 -0.52345076 + -0.52090860 -0.48550967 -0.47620940 -0.46680381 -0.45747253 + -0.36640890 -0.35391983 0.07225209 0.12199363 0.15600191 + 0.21277176 0.21646686 + + E(LUMO) : 0.07225209 au (symmetry 1) + - E(HOMO) : -0.35391983 au (symmetry 1) + ------------------------------------------ + gap : 0.42617193 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.958 9.622 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.661203620176 + @ Nuclear repulsion: 782.661165278018 + @ Electronic energy: -1427.322368898194 + + @ Final gradient norm: 0.000009571138 + + + Date and time (Linux) : Mon Jan 6 05:03:14 2014 + Host name : wn448 + + (Only coefficients >0.0100 are printed.) + + Molecular orbitals for symmetry species 1 + ------------------------------------------ + + Orbital 43 44 45 46 47 48 49 + 3 C :1s 0.0353 -0.0462 -0.0087 -0.0025 -0.0122 -0.0471 0.0271 + 4 C :2px 0.0190 0.0158 0.0326 -0.1332 -0.2259 0.1627 0.2419 + 5 C :2py 0.0220 0.0453 0.0262 0.0747 0.1246 -0.0968 -0.1323 + 6 C :2pz -0.0743 0.0046 -0.0130 0.0204 0.0320 -0.0214 -0.0338 + 7 C :2px 0.0215 0.0265 0.0210 -0.0976 -0.1899 0.2619 0.4404 + 8 C :2py 0.0355 0.0463 0.0145 0.0499 0.1029 -0.1712 -0.2343 + 9 C :2pz -0.0717 0.0471 -0.0019 0.0161 0.0321 -0.0184 -0.0752 + 10 C :1s -0.0115 0.0082 0.0058 0.0013 -0.0003 0.0010 0.0001 + 11 C :1s 0.0199 -0.0169 -0.0184 -0.0015 0.0001 -0.0021 0.0019 + 12 C :1s 0.0717 0.0202 -0.0051 -0.0157 0.0162 0.0039 -0.0291 + 13 C :2px 0.0703 -0.0475 -0.0322 0.1574 0.2332 0.0760 0.2362 + 14 C :2py 0.0508 -0.0390 -0.0458 -0.0965 -0.1306 -0.0449 -0.1350 + 15 C :2pz 0.0502 -0.0744 -0.0193 -0.0288 -0.0337 -0.0136 -0.0333 + 16 C :2px 0.0366 -0.0212 -0.0071 0.1305 0.1978 0.1250 0.4464 + 17 C :2py -0.0012 -0.0065 -0.0109 -0.0772 -0.1138 -0.0905 -0.2258 + 18 C :2pz 0.0371 -0.0202 -0.0125 -0.0309 -0.0113 -0.0053 -0.0902 + 21 C :1s -0.0041 0.0434 0.0100 -0.0021 0.0090 0.0119 -0.0061 + 22 C :2px 0.0331 -0.0366 0.0056 0.1200 -0.2503 0.0776 -0.2257 + 23 C :2py -0.0116 -0.0236 -0.0293 -0.0686 0.1396 -0.0434 0.1263 + 24 C :2pz 0.0391 -0.0306 -0.0028 -0.0198 0.0363 -0.0107 0.0330 + 25 C :2px 0.0192 -0.0189 0.0040 0.0960 -0.2125 0.1401 -0.4191 + 26 C :2py -0.0155 -0.0073 -0.0227 -0.0548 0.1245 -0.0637 0.2248 + 27 C :2pz 0.0201 -0.0016 0.0015 -0.0167 0.0288 -0.0218 0.0630 + 29 C :1s -0.0179 -0.0034 0.0055 0.0022 -0.0012 -0.0005 0.0013 + 30 C :1s -0.0407 -0.0159 0.0072 0.0019 -0.0116 -0.0161 0.0317 + 31 C :2px -0.0005 -0.0011 0.0294 0.2589 -0.0192 -0.2321 -0.0108 + 32 C :2py -0.0605 0.0295 0.0293 -0.1419 0.0087 0.1297 0.0088 + 33 C :2pz -0.0495 0.0211 -0.0061 -0.0367 0.0024 0.0345 0.0011 + 34 C :2px -0.0070 -0.0013 0.0179 0.2148 -0.0165 -0.3760 -0.0180 + 35 C :2py -0.0495 0.0183 0.0143 -0.1167 0.0054 0.2027 0.0241 + 36 C :2pz -0.0313 0.0112 -0.0027 -0.0298 -0.0020 0.0525 0.0038 + 37 C :1s 0.0002 0.0035 -0.0219 0.0002 -0.0012 -0.0016 0.0048 + 38 C :1s -0.0012 -0.0044 0.0366 -0.0004 0.0034 0.0034 -0.0048 + 39 C :1s 0.0031 -0.0297 0.1540 0.0035 -0.0143 -0.0087 -0.0439 + 40 C :2px 0.0126 -0.0105 -0.0227 0.0034 -0.0105 -0.0034 0.0055 + 41 C :2py 0.0199 0.0512 -0.2236 0.0034 -0.0159 -0.0140 0.0224 + 42 C :2pz 0.0496 -0.0128 0.0553 -0.0045 0.0034 0.0005 -0.0060 + 43 C :2px 0.0055 -0.0105 0.0051 0.0054 -0.0113 -0.0073 0.0313 + 44 C :2py 0.0152 0.0403 -0.1478 0.0028 -0.0054 -0.0187 0.0488 + 45 C :2pz 0.0248 -0.0069 0.0335 0.0015 0.0036 0.0248 -0.0115 + 46 C :1s 0.0203 0.0152 0.0057 -0.0005 0.0000 -0.0005 -0.0003 + 47 C :1s -0.0353 -0.0186 -0.0169 -0.0015 0.0000 -0.0012 -0.0004 + 48 C :1s -0.1421 -0.1711 -0.0402 0.0102 0.0105 0.0394 -0.0234 + 49 C :2px -0.0308 -0.0635 -0.0222 -0.2892 0.0239 -0.1930 -0.0079 + 50 C :2py -0.0634 -0.0756 -0.0465 0.1605 -0.0119 0.1100 0.0027 + 51 C :2pz 0.0535 -0.1719 -0.0181 0.0305 -0.0040 0.0236 0.0022 + 52 C :2px -0.0006 -0.0882 -0.0106 -0.2593 0.0095 -0.3582 0.0100 + 53 C :2py 0.0038 -0.1000 -0.0331 0.1425 -0.0267 0.1492 0.0448 + 54 C :2pz 0.0325 -0.2368 -0.0263 0.0371 -0.0210 0.0303 0.0493 + 56 C :1s 0.0079 0.0151 -0.0030 0.0005 -0.0023 -0.0001 -0.0008 + 57 C :1s 0.0261 -0.0713 0.0084 0.0035 -0.0025 0.0189 0.0004 + 58 C :2px -0.0234 0.0261 0.0054 -0.1020 0.2466 0.1829 -0.2646 + 59 C :2py -0.0281 0.0034 0.0738 0.0658 -0.1544 -0.1098 0.1582 + 60 C :2pz -0.0811 0.1167 0.0133 0.0187 -0.0323 -0.0226 0.0347 + 61 C :2px -0.0062 0.0478 0.0101 -0.0774 0.2160 0.2814 -0.4493 + 62 C :2py -0.0159 0.0679 0.0182 0.0287 -0.0767 -0.1108 0.1748 + 63 C :2pz -0.0023 0.0424 0.0176 0.0105 -0.0369 -0.0569 0.0919 + 66 O :1s -0.0176 -0.0301 -0.0058 0.0032 -0.0017 0.0062 0.0121 + 67 O :2px -0.1557 -0.2273 -0.0673 0.1447 0.0017 0.1924 -0.0255 + 68 O :2py -0.1517 -0.4400 -0.0987 -0.0780 -0.0034 -0.0962 0.0138 + 69 O :2pz 0.0032 -0.1428 -0.0301 -0.0275 0.0003 -0.0307 0.0023 + 70 O :2px -0.1133 -0.1621 -0.0509 0.1224 0.0005 0.2382 -0.0231 + 71 O :2py -0.1058 -0.3172 -0.0731 -0.0664 -0.0017 -0.1185 0.0103 + 72 O :2pz 0.0066 -0.0902 -0.0192 -0.0237 0.0014 -0.0387 -0.0040 + 74 O :1s -0.0003 0.0049 -0.0130 0.0054 -0.0114 -0.0028 0.0063 + 75 O :1s -0.0001 -0.0062 0.0260 0.0030 -0.0012 0.0042 -0.0049 + 76 O :2px -0.0693 0.1290 -0.4085 0.0044 -0.0102 -0.0020 0.0122 + 77 O :2py -0.0699 0.1021 -0.3113 -0.0075 0.0220 0.0080 -0.0010 + 78 O :2pz -0.3632 0.0782 0.1725 0.0305 -0.0006 0.0087 0.0551 + 79 O :2px -0.0543 0.0958 -0.3053 0.0050 -0.0139 -0.0083 0.0214 + 80 O :2py -0.0554 0.0726 -0.2178 -0.0046 0.0144 0.0080 -0.0039 + 81 O :2pz -0.2842 0.0638 0.1279 0.0231 -0.0002 0.0013 0.0645 + 82 O :1s 0.0067 -0.0119 -0.0027 0.0001 0.0005 0.0011 -0.0001 + 83 O :1s -0.0273 0.0063 0.0020 -0.0001 -0.0013 -0.0023 0.0001 + 84 O :1s 0.0384 0.1842 0.0412 -0.0014 -0.0037 -0.0137 0.0016 + 85 O :2px 0.0541 -0.0763 -0.0151 0.0272 -0.0098 0.1143 0.0068 + 86 O :2py -0.1190 -0.1665 -0.0483 -0.0118 0.0033 -0.0550 -0.0031 + 87 O :2pz 0.1009 0.1211 0.0299 -0.0037 0.0048 -0.0166 -0.0015 + 88 O :2px 0.0370 -0.0744 -0.0158 0.0209 -0.0070 0.1366 -0.0083 + 89 O :2py -0.1123 -0.1662 -0.0443 -0.0089 0.0036 -0.0631 -0.0002 + 90 O :2pz 0.0770 0.1151 0.0324 -0.0027 0.0015 -0.0256 0.0008 + 91 C :1s -0.0035 0.0121 0.0050 0.0006 -0.0004 -0.0006 0.0013 + 92 C :1s 0.0098 -0.0331 -0.0141 -0.0015 -0.0003 0.0013 0.0003 + 93 C :1s -0.0147 0.0313 -0.0123 -0.0091 0.0196 0.0176 -0.0567 + 94 C :2px -0.0167 0.0503 0.0113 -0.0035 0.0054 -0.2414 0.0093 + 95 C :2py 0.0272 0.0742 0.0261 0.0036 -0.0024 0.1189 -0.0045 + 96 C :2pz -0.0264 0.0731 0.0252 0.0044 -0.0020 0.0343 0.0006 + 97 C :2px -0.0457 -0.0825 -0.0142 0.0178 -0.0025 -0.2443 0.0373 + 98 C :2py -0.0564 -0.1713 -0.0282 -0.0037 -0.0035 0.1232 0.0014 + 99 C :2pz 0.0285 -0.0118 0.0048 -0.0020 -0.0056 0.0230 0.0049 + 100 C :1s 0.0008 0.0050 -0.0216 -0.0054 0.0134 0.0132 -0.0214 + 101 C :1s 0.0007 -0.0079 0.0446 0.0141 -0.0358 -0.0348 0.0455 + 102 C :1s -0.0071 -0.0375 0.1229 0.0147 -0.0337 -0.0803 0.1819 + 103 C :2px -0.0261 0.0001 0.0570 -0.0296 0.0808 0.0561 -0.0871 + 104 C :2py -0.0364 -0.0150 0.1262 0.0011 0.0072 0.0033 -0.0101 + 105 C :2pz -0.1293 0.0463 -0.0318 0.0180 -0.0095 0.0071 -0.0313 + 106 C :2px -0.0122 0.0496 -0.1347 -0.0086 0.0266 0.0428 -0.0866 + 107 C :2py -0.0193 0.0045 0.0231 -0.0070 0.0299 0.0188 -0.0184 + 108 C :2pz -0.0902 0.0169 0.0228 0.0068 -0.0108 -0.0122 -0.0697 + 109 O :1s -0.0026 -0.0049 0.0128 0.0053 -0.0131 -0.0077 0.0120 + 110 O :1s 0.0066 0.0070 -0.0047 -0.0133 0.0330 0.0165 -0.0240 + 111 O :1s 0.0133 0.0366 -0.1840 -0.0195 0.0441 0.0451 -0.0862 + 112 O :2px 0.0680 0.0214 -0.2141 0.0272 -0.0768 -0.0220 0.0244 + 113 O :2py 0.1057 -0.0689 0.0392 -0.0399 0.0905 0.0351 -0.0415 + 114 O :2pz 0.3576 -0.1144 -0.0039 -0.0134 0.0089 -0.0018 0.0185 + 115 O :2px 0.0573 0.0375 -0.2322 0.0241 -0.0703 -0.0194 0.0170 + 116 O :2py 0.0839 -0.0542 0.0358 -0.0371 0.0867 0.0490 -0.0656 + 117 O :2pz 0.3024 -0.1104 0.0029 -0.0110 0.0068 -0.0014 0.0309 + 118 H :1s 0.0217 -0.0183 -0.0063 0.0006 0.0013 0.0026 0.0011 + 119 H :1s -0.0001 -0.0450 -0.0157 -0.0006 0.0016 0.0092 0.0012 + 120 H :1s -0.0470 0.0057 -0.0113 0.0016 -0.0003 0.0011 -0.0001 + 121 H :1s -0.0139 0.0198 -0.0046 0.0005 -0.0010 -0.0057 0.0020 + 122 H :1s -0.0147 0.0389 -0.0060 0.0012 0.0013 0.0017 -0.0021 + 123 H :1s -0.0194 0.0403 -0.0077 -0.0015 0.0099 0.0144 -0.0132 + 124 H :1s 0.0046 0.0235 0.0195 0.0007 -0.0003 -0.0001 -0.0004 + 125 H :1s 0.0013 0.0169 0.0137 0.0009 0.0013 0.0034 -0.0042 + 126 H :1s 0.0438 -0.0300 -0.0179 -0.0016 0.0003 -0.0009 -0.0005 + 127 H :1s 0.0349 -0.0245 -0.0172 -0.0016 0.0001 -0.0024 -0.0028 + 128 H :1s 0.0382 0.0138 -0.0571 -0.0025 -0.0022 -0.0039 0.0079 + 129 H :1s 0.0408 -0.0005 -0.0679 -0.0066 0.0004 -0.0011 0.0132 + 130 H :1s 0.0029 -0.0104 0.0029 0.0033 -0.0078 -0.0035 0.0059 + 131 H :1s 0.0025 -0.0008 -0.0345 0.0015 -0.0046 -0.0066 0.0142 + 132 H :1s -0.0358 0.0213 -0.0566 0.0025 0.0006 0.0046 -0.0097 + 133 H :1s -0.0489 0.0259 -0.0635 0.0042 0.0043 0.0302 -0.0323 + + + + >>>> Total CPU time used in SIRIUS : 9.35 seconds + >>>> Total wall time used in SIRIUS : 10.02 seconds + + + Date and time (Linux) : Mon Jan 6 05:03:14 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.000000 0.000000 0.000000 + + Center of mass gauge origin : 0.000000 0.000000 0.000000 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:03:15 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:03:49 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.2693173727 -3.0995957703 2.0133262459 + C -2.1380782019 -1.5831185937 -3.0318006949 + C -3.3785141822 -4.6057558106 0.1469127633 + C -3.3176653515 -3.8434798764 -2.3724702988 + C 3.7197843911 4.4535368151 -3.1494541475 + C -1.0764981326 -0.8119875692 1.3851747936 + C -1.0004852660 -0.0941485046 -1.1626402505 + O 0.0000000000 0.0000000000 5.7188356089 + O 3.9514431735 0.0000000000 -2.2084979336 + O 0.9913842227 2.9126030559 2.8664061772 + C -0.0035952573 0.6678656687 3.5144579990 + C 2.6846828380 1.9264865551 -2.3943724504 + O 0.1021938101 2.1621687821 -1.9761809379 + H 1.5843837935 3.5936407512 4.4846036843 + H -2.3456293192 -3.7232584549 3.9736108315 + H -2.0922509879 -0.9903171558 -4.9970404374 + H -4.2910000795 -6.3723173112 0.6661927728 + H -4.1850346385 -5.0125926249 -3.8220657653 + H 3.3798137343 5.8293971899 -1.6471631713 + H 5.7610163080 4.2958612248 -3.4437371299 + H 2.8451177844 5.0703519748 -4.9147329753 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -644.6612036202 au (Hartrees) + -17542.12369697 eV + -1692557.7292 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3147142637 au + Mass-velocity correction: -1.6515881703 au + + Total relativistic correction: -0.3368739066 au (0.0523%) + Non-relativistic + relativistic energy: -644.9980775267 au + + + + + Molecular gradient (au) + ----------------------- + + C 0.0050122933 0.0077906488 0.0049537165 + C -0.0021247283 -0.0002331447 -0.0044728364 + C -0.0011290609 0.0001429629 -0.0071037269 + C -0.0005071496 -0.0010555706 0.0001431263 + C -0.0129130199 0.0002189961 0.0013763345 + C 0.0032932540 0.0057915877 -0.0032402660 + C 0.0296894301 0.0109180220 0.0048004573 + O 0.0014308105 0.0007204002 0.0055309672 + O 0.0337276535 -0.0220404078 -0.0017210391 + O -0.0122390731 -0.0066634117 -0.0391524138 + C 0.0102056839 0.0152039278 0.0161614353 + C -0.0259596577 -0.0182178243 0.0065942100 + O -0.0276147660 0.0363172168 -0.0023091626 + H 0.0002012588 -0.0083468333 0.0255803325 + H -0.0027715424 -0.0080703742 0.0118715490 + H -0.0016749961 0.0000052513 -0.0122702552 + H -0.0052488376 -0.0100878107 0.0022482826 + H -0.0046985053 -0.0068911751 -0.0072555767 + H 0.0031719807 0.0048797840 0.0083629807 + H 0.0106556516 0.0003686037 -0.0011214721 + H -0.0005066795 -0.0007508492 -0.0089766431 + + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 1.116420 2.837656 9.465401 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.59477339 -1.51176306 -5.04269877 + y 0.40370451 1.02611444 3.42274933 + z -0.85420167 -2.17116393 -7.24222333 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.0557 Angstrom ( 15.2232 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.398304 + bond distance: C C 1.393594 + bond distance: C C 1.393260 + bond distance: C C 1.405117 + bond distance: C C 1.400562 + bond distance: C C 1.401314 + bond distance: C C 1.484994 + bond distance: C O 1.218871 + bond distance: C O 1.343819 + bond distance: C C 1.499316 + bond distance: C O 1.224057 + bond distance: O C 1.396939 + bond distance: O C 1.390003 + bond distance: H O 0.980625 + bond distance: H C 1.089321 + bond distance: H C 1.086513 + bond distance: H C 1.087459 + bond distance: H C 1.087132 + bond distance: H C 1.092908 + bond distance: H C 1.094526 + bond distance: H C 1.092429 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 120.833 + bond angle: C C H 118.971 + bond angle: C C H 120.195 + bond angle: C C C 119.906 + bond angle: C C H 119.831 + bond angle: C C H 120.262 + bond angle: C C C 120.076 + bond angle: C C H 119.861 + bond angle: C C H 120.063 + bond angle: C C C 119.896 + bond angle: C C H 120.060 + bond angle: C C H 120.045 + bond angle: C C H 109.888 + bond angle: C C H 109.297 + bond angle: C C H 109.852 + bond angle: H C H 108.465 + bond angle: H C H 110.684 + bond angle: H C H 108.618 + bond angle: C C C 118.297 + bond angle: C C C 116.524 + bond angle: C C C 125.177 + bond angle: C C C 120.974 + bond angle: C C O 116.279 + bond angle: C C O 122.697 + bond angle: C O H 103.144 + bond angle: C C O 125.020 + bond angle: C C O 114.981 + bond angle: O C O 119.995 + bond angle: C C O 124.345 + bond angle: C C O 108.759 + bond angle: O C O 126.895 + bond angle: C O C 112.523 + + + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.42 seconds + >>>> Total wall time used in ABACUS: 34.44 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4066651554 -3.0728379160 2.0144698230 + C -2.0634196420 -1.6890219384 -3.0256010349 + C -3.4995966993 -4.5851379177 0.1744387784 + C -3.3233001814 -3.8902670390 -2.3534936304 + C 3.6853053436 4.5664723339 -3.1730953327 + C -1.1254379147 -0.8471217051 1.3755488928 + C -0.9885273083 -0.1808055866 -1.1726643790 + O -0.0901520256 -0.0588577777 5.6965729405 + O 4.0608318068 0.1553376916 -2.1054482333 + O 1.2403142010 2.7538820450 2.8695089099 + C -0.0032984019 0.5991319051 3.4936057282 + C 2.7700170473 2.0181938679 -2.3656375585 + O 0.1840114156 2.0385967350 -2.0004629085 + H 1.8833573571 3.4811313553 4.4130760845 + H -2.5325222700 -3.6233052307 3.9689786988 + H -1.9323585994 -1.1255313235 -4.9754471140 + H -4.4705658370 -6.2912071145 0.7098072992 + H -4.1675494558 -5.0516234531 -3.7935775045 + H 3.2071124400 5.9528117409 -1.7337904807 + H 5.7174258969 4.5153247440 -3.4365925985 + H 2.7767692487 5.1101749299 -4.9308316966 + + + + + + Optimization information + ------------------------ + + Iteration number : 0 + End of optimization : F + Energy at this geometry is : -644.661204 + Norm of gradient : 0.101007 + Norm of step : 0.499999 + Updated trust radius : 0.500000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32856110 ( 82.7% ) + Megabytes written: 501.770 + + >>> Time used in TWOINT is 13.09 seconds + >>>> Total CPU time used in HERMIT: 13.70 seconds + >>>> Total wall time used in HERMIT: 13.71 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.04 seconds + 1 -644.655365485 3.71337D-01 5.84D-03 1 + Virial theorem: -V/T = 1.999961 + MULPOP C -0.16; C -0.19; C -0.21; C -0.17; C -0.52; C -0.12; C 0.39; O -0.56; O -0.54; O -0.73; + C 0.78; C 0.75; O -0.74; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.670708955 1.08967D-01 -1.53D-02 2 + Virial theorem: -V/T = 1.999811 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.80; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.21; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.672577911 2.86197D-02 -1.87D-03 3 + Virial theorem: -V/T = 1.999928 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.54; O -0.73; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.672682155 1.42935D-02 -1.04D-04 4 + Virial theorem: -V/T = 1.999893 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.672707673 5.52731D-03 -2.55D-05 5 + Virial theorem: -V/T = 1.999895 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.54; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.672712968 2.41013D-03 -5.29D-06 6 + Virial theorem: -V/T = 1.999903 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.672714453 9.98802D-04 -1.49D-06 7 + Virial theorem: -V/T = 1.999900 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.672714697 4.46657D-04 -2.44D-07 8 + Virial theorem: -V/T = 1.999901 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.672714753 1.39830D-04 -5.61D-08 9 + Virial theorem: -V/T = 1.999900 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.672714759 5.30576D-05 -5.44D-09 10 + Virial theorem: -V/T = 1.999901 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.672714759 1.66312D-05 -6.45D-10 10 + Virial theorem: -V/T = 1.999901 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.56; O -0.53; O -0.74; + C 0.79; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.672714759 6.49771D-06 -5.64D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62456772 -20.62424386 -20.57435157 -20.57246264 -11.42371485 + -11.41666353 -11.34101769 -11.28083058 -11.27057508 -11.26937470 + -11.25990423 -11.25694709 -11.24790549 -1.49631755 -1.48660989 + -1.39326661 -1.37990661 -1.18928270 -1.07151571 -1.06072698 + -1.01986677 -0.92024961 -0.87288765 -0.83098706 -0.79883722 + -0.73254798 -0.71656514 -0.69966037 -0.69406925 -0.67531333 + -0.66654439 -0.64490037 -0.63516455 -0.62546258 -0.59390425 + -0.58552175 -0.57530868 -0.56116668 -0.53600043 -0.52426045 + -0.52045451 -0.48507044 -0.47305026 -0.46475815 -0.45630822 + -0.36601876 -0.35546002 0.07286172 0.12574117 0.16464724 + 0.21486657 0.21767087 + + E(LUMO) : 0.07286172 au (symmetry 1) + - E(HOMO) : -0.35546002 au (symmetry 1) + ------------------------------------------ + gap : 0.42832173 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 9.385 9.412 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.672714759494 + @ Nuclear repulsion: 783.050024323397 + @ Electronic energy: -1427.722739082891 + + @ Final gradient norm: 0.000006497710 + + + Date and time (Linux) : Mon Jan 6 05:04:12 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 9.40 seconds + >>>> Total wall time used in SIRIUS : 9.43 seconds + + + Date and time (Linux) : Mon Jan 6 05:04:12 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.60000 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.018435 -0.021035 0.006088 + + Center of mass gauge origin : 0.018435 -0.021035 0.006088 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:04:13 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:04:47 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.37 seconds + >>>> Total wall time used in ABACUS: 34.38 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4669789416 -3.0478547340 2.0119399021 + C -2.0363798674 -1.8328674978 -3.0475733509 + C -3.6364486514 -4.5488364991 0.2256738302 + C -3.4221819872 -3.9343342322 -2.3164422281 + C 3.6233126197 4.6982181225 -3.0764705237 + C -1.0500417229 -0.9283518533 1.3124734979 + C -0.8422811357 -0.3642906203 -1.2513739081 + O -0.2234314474 0.0116196563 5.6345984799 + O 4.2715249321 0.2886622931 -2.0612463139 + O 1.4775415480 2.5939966471 2.7515938042 + C 0.1247687650 0.5063637202 3.3968056131 + C 2.8820735732 2.0579363577 -2.4019738334 + O 0.3048638512 1.8460148426 -2.1115659676 + H 2.0813491045 3.4485747681 4.2246065535 + H -2.6333382238 -3.4886866909 3.9792800767 + H -1.8588144502 -1.3184911520 -4.9944283141 + H -4.7096582067 -6.1663434374 0.8088857272 + H -4.3090649958 -5.0883766768 -3.7222601838 + H 2.9326464122 5.9941023191 -1.6363225065 + H 5.6587530316 4.8202743340 -3.2281665055 + H 2.7535370587 5.2280106793 -4.8486691657 + + + + + + Optimization information + ------------------------ + + Iteration number : 1 + End of optimization : F + Energy at this geometry is : -644.672715 + Energy change from last geom. : -0.011511 + Norm of gradient : 0.035151 + Norm of step : 0.600004 + Updated trust radius : 0.599999 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32777847 ( 82.5% ) + Megabytes written: 500.569 + + >>> Time used in TWOINT is 12.82 seconds + >>>> Total CPU time used in HERMIT: 13.34 seconds + >>>> Total wall time used in HERMIT: 15.98 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.65 seconds + 1 -644.639700358 5.22259D-01 3.30D-02 1 + Virial theorem: -V/T = 1.999619 + MULPOP C -0.16; C -0.20; C -0.21; C -0.17; C -0.52; C -0.13; C 0.41; O -0.57; O -0.54; O -0.73; + C 0.80; C 0.76; O -0.76; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.670068124 1.55724D-01 -3.04D-02 2 + Virial theorem: -V/T = 1.999746 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.56; O -0.53; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.21; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.673677543 4.96644D-02 -3.61D-03 3 + Virial theorem: -V/T = 1.999749 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.74; + C 0.81; C 0.77; O -0.78; H 0.44; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.673868182 2.04631D-02 -1.91D-04 4 + Virial theorem: -V/T = 1.999773 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.673924872 6.00080D-03 -5.67D-05 5 + Virial theorem: -V/T = 1.999763 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.673932423 2.63149D-03 -7.55D-06 6 + Virial theorem: -V/T = 1.999770 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.673933713 8.95636D-04 -1.29D-06 7 + Virial theorem: -V/T = 1.999766 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.673933874 3.99141D-04 -1.61D-07 8 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.673933907 1.55538D-04 -3.33D-08 9 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.673933914 7.83577D-05 -6.97D-09 10 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.673933915 2.74802D-05 -1.26D-09 10 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.673933916 1.01165D-05 -2.03D-10 10 + Virial theorem: -V/T = 1.999767 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.57; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 13 -644.673933916 4.17241D-06 -2.30D-11 10 + + *** DIIS converged in 13 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62385472 -20.62016187 -20.57121359 -20.57040380 -11.42438870 + -11.41602410 -11.34132621 -11.27891445 -11.26973134 -11.26713074 + -11.25756541 -11.25517557 -11.24861763 -1.49311550 -1.48436126 + -1.39121572 -1.37630326 -1.19116943 -1.07246502 -1.06301065 + -1.02193401 -0.92358382 -0.87592095 -0.83458571 -0.80181152 + -0.73362263 -0.71620359 -0.69966961 -0.69233713 -0.67464861 + -0.66659488 -0.64338250 -0.63519420 -0.62583998 -0.59051013 + -0.58572086 -0.57734324 -0.56164982 -0.53645207 -0.52396828 + -0.52083750 -0.48380180 -0.47123969 -0.46335353 -0.45553426 + -0.36525779 -0.35521870 0.07205370 0.12755437 0.16670110 + 0.21149362 0.21817309 + + E(LUMO) : 0.07205370 au (symmetry 1) + - E(HOMO) : -0.35521870 au (symmetry 1) + ------------------------------------------ + gap : 0.42727240 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.549 9.160 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.673933915697 + @ Nuclear repulsion: 783.115448851908 + @ Electronic energy: -1427.789382767605 + + @ Final gradient norm: 0.000004172407 + + + Date and time (Linux) : Mon Jan 6 05:05:12 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.56 seconds + >>>> Total wall time used in SIRIUS : 9.18 seconds + + + Date and time (Linux) : Mon Jan 6 05:05:12 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.42000 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.062670 -0.052497 -0.021447 + + Center of mass gauge origin : 0.062670 -0.052497 -0.021447 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:05:12 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:05:47 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.47 seconds + >>>> Total wall time used in ABACUS: 34.47 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.5060347019 -3.0192935907 2.0028848590 + C -2.0177193343 -1.8591744873 -3.0599044129 + C -3.6523634631 -4.5361768498 0.2192867275 + C -3.3996200806 -3.9557702622 -2.3254575326 + C 3.5727043548 4.7202919867 -3.0705500488 + C -1.1065874064 -0.8960503479 1.3013837976 + C -0.8710658216 -0.3569866386 -1.2634402288 + O -0.2697980645 0.0318969353 5.6169060637 + O 4.3049596584 0.3505879352 -1.9199718134 + O 1.6003187439 2.4911424630 2.7334808659 + C 0.0114204015 0.5702578323 3.3872998373 + C 2.8979529708 2.1029806194 -2.2731503873 + O 0.3225856957 1.8187409707 -2.1271288976 + H 2.3848245085 3.2760129505 4.1623482610 + H -2.6782664597 -3.4274625214 3.9723613195 + H -1.8098910753 -1.3597755974 -5.0039441179 + H -4.7256900345 -6.1473846558 0.8032371197 + H -4.2748586372 -5.1175333794 -3.7298675771 + H 2.8591882734 6.0490244793 -1.6846270384 + H 5.5964397057 4.8773788811 -3.2349174939 + H 2.6832520325 5.1626336233 -4.8568646186 + + + + + + Optimization information + ------------------------ + + Iteration number : 2 + End of optimization : F + Energy at this geometry is : -644.673934 + Energy change from last geom. : -0.001219 + Norm of gradient : 0.037126 + Norm of step : 0.420002 + Updated trust radius : 0.420003 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32835150 ( 82.7% ) + Megabytes written: 501.449 + + >>> Time used in TWOINT is 12.99 seconds + >>>> Total CPU time used in HERMIT: 13.19 seconds + >>>> Total wall time used in HERMIT: 14.14 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.76 seconds + 1 -644.662260179 3.12363D-01 1.17D-02 1 + Virial theorem: -V/T = 1.999585 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.77; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.672999982 9.27779D-02 -1.07D-02 2 + Virial theorem: -V/T = 1.999635 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.674325588 2.53537D-02 -1.33D-03 3 + Virial theorem: -V/T = 1.999637 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.674394645 1.28660D-02 -6.91D-05 4 + Virial theorem: -V/T = 1.999652 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 5 -644.674414900 4.00327D-03 -2.03D-05 5 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 6 -644.674418533 2.14734D-03 -3.63D-06 6 + Virial theorem: -V/T = 1.999647 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 7 -644.674419589 8.36583D-04 -1.06D-06 7 + Virial theorem: -V/T = 1.999649 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 8 -644.674419811 3.21264D-04 -2.22D-07 8 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 9 -644.674419836 1.14670D-04 -2.52D-08 9 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 10 -644.674419839 5.27656D-05 -2.89D-09 10 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 11 -644.674419840 1.60560D-05 -3.91D-10 10 + Virial theorem: -V/T = 1.999648 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.21; + ----------------------------------------------------------------------------- + 12 -644.674419840 6.51198D-06 -4.82D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62223660 -20.61810167 -20.57082173 -20.56817017 -11.42468367 + -11.41507273 -11.34156559 -11.27777968 -11.26921880 -11.26619577 + -11.25658973 -11.25428261 -11.24714358 -1.49237912 -1.48280928 + -1.38974887 -1.37705181 -1.19238815 -1.07362816 -1.06456352 + -1.02268320 -0.92464709 -0.87764716 -0.83571658 -0.80361953 + -0.73440844 -0.71669165 -0.69885662 -0.69116308 -0.67434818 + -0.66719856 -0.64273807 -0.63626413 -0.62618901 -0.58997884 + -0.58574425 -0.57743655 -0.56136952 -0.53856546 -0.52225490 + -0.51983638 -0.48574267 -0.47056341 -0.46282965 -0.45400055 + -0.36581419 -0.35444847 0.07262550 0.12846876 0.16970554 + 0.20986394 0.21925584 + + E(LUMO) : 0.07262550 au (symmetry 1) + - E(HOMO) : -0.35444847 au (symmetry 1) + ------------------------------------------ + gap : 0.42707397 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.742 10.325 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.674419839814 + @ Nuclear repulsion: 784.705252972374 + @ Electronic energy: -1429.379672812188 + + @ Final gradient norm: 0.000006511982 + + + Date and time (Linux) : Mon Jan 6 05:06:12 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.75 seconds + >>>> Total wall time used in SIRIUS : 10.36 seconds + + + Date and time (Linux) : Mon Jan 6 05:06:12 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.29400 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.058199 -0.046468 -0.009977 + + Center of mass gauge origin : 0.058199 -0.046468 -0.009977 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:06:12 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:06:47 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.61 seconds + >>>> Total wall time used in ABACUS: 34.62 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4360078173 -3.0420665524 2.0017799904 + C -2.0861886689 -1.8090370160 -3.0641241544 + C -3.5815938709 -4.5667360324 0.2186511980 + C -3.4020434997 -3.9460524866 -2.3247421285 + C 3.6358444708 4.6514186117 -3.0100319716 + C -1.1029901729 -0.8779715170 1.2961181585 + C -0.9634353070 -0.2815669508 -1.2669015022 + O -0.1936209720 0.0531707662 5.5954686326 + O 4.2260438072 0.2262243644 -2.0331590453 + O 1.4306627169 2.6404734590 2.6921600902 + C 0.0412114172 0.5836244712 3.3743336826 + C 2.8649301843 2.0296935557 -2.3266866779 + O 0.2788268683 1.8633948309 -2.1433901635 + H 2.1602623769 3.4760096838 4.1231457592 + H -2.5374610414 -3.4984250365 3.9717106929 + H -1.9362215926 -1.2850896918 -5.0135069821 + H -4.5936538121 -6.2212966376 0.8032175631 + H -4.2938631420 -5.1071600467 -3.7261497113 + H 2.9894212730 5.9418275666 -1.5620727841 + H 5.6631841614 4.7452413268 -3.1782830540 + H 2.7584438870 5.1996636779 -4.7781729089 + + + + + + Optimization information + ------------------------ + + Iteration number : 3 + End of optimization : F + Energy at this geometry is : -644.674420 + Energy change from last geom. : -0.000486 + Norm of gradient : 0.031770 + Norm of step : 0.294000 + Updated trust radius : 0.294002 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32891393 ( 82.8% ) + Megabytes written: 502.301 + + >>> Time used in TWOINT is 13.14 seconds + >>>> Total CPU time used in HERMIT: 13.76 seconds + >>>> Total wall time used in HERMIT: 13.82 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.57 seconds + 1 -644.664407763 2.93095D-01 1.00D-02 1 + Virial theorem: -V/T = 1.999620 + MULPOP C -0.16; C -0.21; C -0.21; C -0.16; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.82; C 0.79; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.674025383 8.76614D-02 -9.62D-03 2 + Virial theorem: -V/T = 1.999676 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675188236 3.09485D-02 -1.16D-03 3 + Virial theorem: -V/T = 1.999669 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675264648 1.26576D-02 -7.64D-05 4 + Virial theorem: -V/T = 1.999669 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675286848 3.92774D-03 -2.22D-05 5 + Virial theorem: -V/T = 1.999675 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675290078 1.87934D-03 -3.23D-06 6 + Virial theorem: -V/T = 1.999669 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675290890 7.45832D-04 -8.12D-07 7 + Virial theorem: -V/T = 1.999672 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675291041 3.31646D-04 -1.51D-07 8 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675291072 1.07104D-04 -3.10D-08 9 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675291075 4.88392D-05 -3.17D-09 10 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675291075 1.51640D-05 -3.67D-10 10 + Virial theorem: -V/T = 1.999671 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.76; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 12 -644.675291076 6.31616D-06 -4.75D-11 10 + + *** DIIS converged in 12 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62258734 -20.61901782 -20.57220630 -20.57023799 -11.42437971 + -11.41567419 -11.34172175 -11.27833040 -11.26952132 -11.26708413 + -11.25752356 -11.25510030 -11.24579619 -1.49412817 -1.48471914 + -1.39093670 -1.38112697 -1.19165404 -1.07329992 -1.06390705 + -1.02157727 -0.92399243 -0.87688774 -0.83476013 -0.80341420 + -0.73435417 -0.71714594 -0.69892271 -0.69192513 -0.67461494 + -0.66740369 -0.64517817 -0.63591995 -0.62597475 -0.59138639 + -0.58515791 -0.57627778 -0.56151338 -0.53863360 -0.52323089 + -0.51908558 -0.48712893 -0.47108376 -0.46436331 -0.45485752 + -0.36623927 -0.35440086 0.07321124 0.12744123 0.16850323 + 0.21134513 0.21886757 + + E(LUMO) : 0.07321124 au (symmetry 1) + - E(HOMO) : -0.35440086 au (symmetry 1) + ------------------------------------------ + gap : 0.42761210 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.356 8.575 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675291075520 + @ Nuclear repulsion: 785.184650743003 + @ Electronic energy: -1429.859941818523 + + @ Final gradient norm: 0.000006316164 + + + Date and time (Linux) : Mon Jan 6 05:07:09 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.37 seconds + >>>> Total wall time used in SIRIUS : 8.59 seconds + + + Date and time (Linux) : Mon Jan 6 05:07:09 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.29400 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.042712 -0.040658 -0.027195 + + Center of mass gauge origin : 0.042712 -0.040658 -0.027195 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:07:09 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:07:45 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.43 seconds + >>>> Total wall time used in ABACUS: 35.25 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4531595380 -3.0313817801 2.0004721910 + C -2.0821936395 -1.8425087063 -3.0741153908 + C -3.6237337071 -4.5523144258 0.2286667338 + C -3.4468756365 -3.9443449395 -2.3173913962 + C 3.6027556788 4.6880173137 -2.9945414665 + C -1.0664750635 -0.9042899478 1.2774340187 + C -0.8929052715 -0.3440666641 -1.2921215353 + O -0.1763390308 0.0706563720 5.5712914090 + O 4.2859066086 0.3124048783 -1.8943239097 + O 1.5228885285 2.5668308783 2.6411608366 + C 0.0953979154 0.5616299078 3.3457206810 + C 2.8748426189 2.0562685898 -2.3146929868 + O 0.2918610214 1.8271837997 -2.1827222815 + H 2.2326194866 3.4060917692 4.0729425806 + H -2.5886233495 -3.4602400017 3.9759080735 + H -1.9251226161 -1.3377283818 -5.0292922528 + H -4.6678315397 -6.1843805737 0.8253031142 + H -4.3389646321 -5.1155837380 -3.7118370430 + H 2.8505725044 5.9779902842 -1.5940200914 + H 5.6365544101 4.8440771946 -3.0748479120 + H 2.7905765177 5.1810285173 -4.8096286886 + + + + + + Optimization information + ------------------------ + + Iteration number : 4 + End of optimization : F + Energy at this geometry is : -644.675291 + Energy change from last geom. : -0.000871 + Norm of gradient : 0.016712 + Norm of step : 0.294009 + Updated trust radius : 0.294000 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32904826 ( 82.9% ) + Megabytes written: 502.512 + + >>> Time used in TWOINT is 13.09 seconds + >>>> Total CPU time used in HERMIT: 13.64 seconds + >>>> Total wall time used in HERMIT: 14.43 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.12 seconds + 1 -644.668940044 2.28214D-01 6.35D-03 1 + Virial theorem: -V/T = 1.999633 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.674663465 6.74464D-02 -5.72D-03 2 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675345058 1.61832D-02 -6.82D-04 3 + Virial theorem: -V/T = 1.999658 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.79; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675370876 8.51341D-03 -2.58D-05 4 + Virial theorem: -V/T = 1.999661 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675379497 2.64572D-03 -8.62D-06 5 + Virial theorem: -V/T = 1.999658 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675380825 1.09822D-03 -1.33D-06 6 + Virial theorem: -V/T = 1.999660 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675381006 3.32009D-04 -1.82D-07 7 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675381025 1.26554D-04 -1.83D-08 8 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675381028 4.86158D-05 -3.15D-09 9 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675381028 2.64904D-05 -5.79D-10 10 + Virial theorem: -V/T = 1.999659 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675381029 9.48717D-06 -1.50D-10 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62362270 -20.62101534 -20.57148346 -20.56906111 -11.42374860 + -11.41499336 -11.34172965 -11.27814954 -11.26942488 -11.26710385 + -11.25772206 -11.25508795 -11.24597801 -1.49695796 -1.48549790 + -1.39016952 -1.38275425 -1.19111104 -1.07296860 -1.06368330 + -1.02142046 -0.92461898 -0.87642506 -0.83548221 -0.80313707 + -0.73407418 -0.71878170 -0.69840720 -0.69265556 -0.67496253 + -0.66748535 -0.64684447 -0.63576508 -0.62569102 -0.59193826 + -0.58439948 -0.57618189 -0.56174436 -0.53769207 -0.52219176 + -0.51994610 -0.48781054 -0.47155121 -0.46358997 -0.45392987 + -0.36582033 -0.35419828 0.07381622 0.12719996 0.16864311 + 0.21259081 0.21942280 + + E(LUMO) : 0.07381622 au (symmetry 1) + - E(HOMO) : -0.35419828 au (symmetry 1) + ------------------------------------------ + gap : 0.42801450 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.624 9.807 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675381028646 + @ Nuclear repulsion: 786.038691774444 + @ Electronic energy: -1430.714072803089 + + @ Final gradient norm: 0.000009487165 + + + Date and time (Linux) : Mon Jan 6 05:08:09 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.63 seconds + >>>> Total wall time used in SIRIUS : 9.89 seconds + + + Date and time (Linux) : Mon Jan 6 05:08:09 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.20581 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.060211 -0.044488 -0.027549 + + Center of mass gauge origin : 0.060211 -0.044488 -0.027549 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:08:09 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:08:45 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.08 seconds + >>>> Total wall time used in ABACUS: 35.92 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4364723315 -3.0524841712 1.9996135428 + C -2.0702574018 -1.8242047618 -3.0610380747 + C -3.6165556107 -4.5536725393 0.2197466553 + C -3.4319176732 -3.9323611787 -2.3211921569 + C 3.6133314364 4.6777838377 -3.0314595584 + C -1.0546190800 -0.9180011205 1.2937905750 + C -0.8730598992 -0.3463476278 -1.2705046032 + O -0.2162143221 0.0481795652 5.5989678744 + O 4.2985561863 0.2986834283 -1.9567472420 + O 1.4635507530 2.5867130586 2.6956583274 + C 0.0777777309 0.5506636790 3.3757024128 + C 2.8945657012 2.0638839835 -2.2852488976 + O 0.3183837127 1.8234623961 -2.1470403827 + H 2.1519293312 3.4416206855 4.1251879902 + H -2.5749911338 -3.4872641555 3.9703255139 + H -1.9093070410 -1.3042849561 -5.0091868882 + H -4.6715518504 -6.1802007275 0.8047246325 + H -4.3410046802 -5.0800945368 -3.7219382526 + H 2.9353934195 5.9855068783 -1.6114755904 + H 5.6419316066 4.8132684472 -3.2098074179 + H 2.7222824124 5.1644901619 -4.8087137758 + + + + + + Optimization information + ------------------------ + + Iteration number : 5 + End of optimization : F + Energy at this geometry is : -644.675381 + Energy change from last geom. : -0.000090 + Norm of gradient : 0.015349 + Norm of step : 0.205805 + Updated trust radius : 0.205806 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32869616 ( 82.8% ) + Megabytes written: 501.971 + + >>> Time used in TWOINT is 14.88 seconds + >>>> Total CPU time used in HERMIT: 15.26 seconds + >>>> Total wall time used in HERMIT: 15.41 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.70 seconds + 1 -644.673074173 1.41669D-01 2.31D-03 1 + Virial theorem: -V/T = 1.999599 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.78; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675230619 4.17006D-02 -2.16D-03 2 + Virial theorem: -V/T = 1.999575 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675481441 1.01584D-02 -2.51D-04 3 + Virial theorem: -V/T = 1.999593 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675490664 5.15738D-03 -9.22D-06 4 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.55; O -0.54; O -0.75; + C 0.80; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675493705 1.60191D-03 -3.04D-06 5 + Virial theorem: -V/T = 1.999587 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675494294 7.67336D-04 -5.89D-07 6 + Virial theorem: -V/T = 1.999590 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675494415 2.61397D-04 -1.21D-07 7 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675494432 1.00042D-04 -1.65D-08 8 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675494434 4.23564D-05 -2.50D-09 9 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675494435 1.68750D-05 -5.68D-10 10 + Virial theorem: -V/T = 1.999589 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675494435 5.74554D-06 -6.84D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62436173 -20.62027682 -20.57106935 -20.56894220 -11.42399178 + -11.41506381 -11.34156015 -11.27772813 -11.26907410 -11.26653322 + -11.25707489 -11.25457709 -11.24613685 -1.49774430 -1.48700945 + -1.39089181 -1.38266315 -1.19163960 -1.07339756 -1.06435882 + -1.02212347 -0.92558032 -0.87749078 -0.83671305 -0.80408714 + -0.73464472 -0.71869125 -0.69902157 -0.69334765 -0.67534366 + -0.66785792 -0.64751092 -0.63622751 -0.62584350 -0.59177050 + -0.58507923 -0.57697864 -0.56172068 -0.53823876 -0.52249940 + -0.52009110 -0.48721099 -0.47145220 -0.46408810 -0.45428414 + -0.36581302 -0.35410025 0.07392076 0.12786648 0.16929499 + 0.21206921 0.21939201 + + E(LUMO) : 0.07392076 au (symmetry 1) + - E(HOMO) : -0.35410025 au (symmetry 1) + ------------------------------------------ + gap : 0.42802101 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.839 13.999 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675494434655 + @ Nuclear repulsion: 785.542514705209 + @ Electronic energy: -1430.218009139863 + + @ Final gradient norm: 0.000005745542 + + + Date and time (Linux) : Mon Jan 6 05:09:15 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.85 seconds + >>>> Total wall time used in SIRIUS : 14.04 seconds + + + Date and time (Linux) : Mon Jan 6 05:09:15 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.14406 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.061021 -0.047484 -0.019273 + + Center of mass gauge origin : 0.061021 -0.047484 -0.019273 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:09:15 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:09:53 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:37 98 % + + TOTAL 00:00:37 100 % + + + >>>> Total CPU time used in ABACUS: 37.31 seconds + >>>> Total wall time used in ABACUS: 37.32 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4343170654 -3.0400202682 1.9968808999 + C -2.0831351754 -1.8283229995 -3.0669157391 + C -3.6045382340 -4.5559035984 0.2243267679 + C -3.4213906618 -3.9469565332 -2.3193761288 + C 3.6186829331 4.6685858217 -3.0000517686 + C -1.0796968675 -0.8922015221 1.2839369390 + C -0.9213757100 -0.3189948204 -1.2806415435 + O -0.1863476939 0.0491106779 5.5836509240 + O 4.2647565221 0.2726569899 -1.9670572913 + O 1.4525162267 2.6077551165 2.6755826744 + C 0.0548895139 0.5823679451 3.3595037482 + C 2.8793643122 2.0429870581 -2.3180065251 + O 0.3050001171 1.8223706473 -2.1756960756 + H 2.1893696102 3.4486389086 4.0920055500 + H -2.5454800682 -3.4792368135 3.9667545728 + H -1.9278747396 -1.3124132864 -5.0151289551 + H -4.6399885423 -6.1909032958 0.8154026390 + H -4.3317101950 -5.0996971404 -3.7138861012 + H 2.9267978883 5.9533580279 -1.5703967011 + H 5.6463520980 4.7960204803 -3.1424409187 + H 2.7598769976 5.1961389509 -4.7790822831 + + + + + + Optimization information + ------------------------ + + Iteration number : 6 + End of optimization : F + Energy at this geometry is : -644.675494 + Energy change from last geom. : -0.000113 + Norm of gradient : 0.010646 + Norm of step : 0.144063 + Updated trust radius : 0.144063 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32901190 ( 82.9% ) + Megabytes written: 502.457 + + >>> Time used in TWOINT is 13.22 seconds + >>>> Total CPU time used in HERMIT: 13.76 seconds + >>>> Total wall time used in HERMIT: 13.76 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.93 seconds + 1 -644.674153677 1.09120D-01 1.34D-03 1 + Virial theorem: -V/T = 1.999549 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675445599 3.16375D-02 -1.29D-03 2 + Virial theorem: -V/T = 1.999541 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.14; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675595337 6.80119D-03 -1.50D-04 3 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675601046 3.99746D-03 -5.71D-06 4 + Virial theorem: -V/T = 1.999549 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675602707 1.23572D-03 -1.66D-06 5 + Virial theorem: -V/T = 1.999547 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675603021 4.70060D-04 -3.15D-07 6 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675603065 1.70487D-04 -4.37D-08 7 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675603071 8.01439D-05 -5.87D-09 8 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675603072 3.27920D-05 -1.36D-09 9 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675603073 1.62454D-05 -2.98D-10 10 + Virial theorem: -V/T = 1.999548 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 11 -644.675603073 5.30451D-06 -5.05D-11 10 + + *** DIIS converged in 11 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62417951 -20.61918703 -20.57065156 -20.56881271 -11.42398381 + -11.41481066 -11.34159451 -11.27762485 -11.26883423 -11.26620422 + -11.25668589 -11.25430613 -11.24537754 -1.49738243 -1.48736699 + -1.39147872 -1.38186919 -1.19195729 -1.07357581 -1.06463958 + -1.02226033 -0.92581040 -0.87811126 -0.83712458 -0.80474586 + -0.73483386 -0.71824600 -0.69951902 -0.69318053 -0.67536292 + -0.66801419 -0.64740481 -0.63637461 -0.62596039 -0.59108411 + -0.58535978 -0.57666592 -0.56197945 -0.53888814 -0.52283071 + -0.51927886 -0.48676782 -0.47116327 -0.46399115 -0.45448542 + -0.36593613 -0.35399688 0.07397052 0.12801410 0.16983842 + 0.21117294 0.21959898 + + E(LUMO) : 0.07397052 au (symmetry 1) + - E(HOMO) : -0.35399688 au (symmetry 1) + ------------------------------------------ + gap : 0.42796740 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.348 12.551 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675603072737 + @ Nuclear repulsion: 786.075034692071 + @ Electronic energy: -1430.750637764807 + + @ Final gradient norm: 0.000005304508 + + + Date and time (Linux) : Mon Jan 6 05:10:19 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.36 seconds + >>>> Total wall time used in SIRIUS : 12.57 seconds + + + Date and time (Linux) : Mon Jan 6 05:10:19 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.10084 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.052904 -0.045087 -0.027889 + + Center of mass gauge origin : 0.052904 -0.045087 -0.027889 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:10:20 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:10:54 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.51 seconds + >>>> Total wall time used in ABACUS: 34.52 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4482440934 -3.0344850961 1.9980616536 + C -2.0783997658 -1.8263318489 -3.0677659618 + C -3.6110315663 -4.5529644789 0.2211583367 + C -3.4326736602 -3.9362854025 -2.3218371442 + C 3.6106180335 4.6717283150 -3.0157785568 + C -1.0773675462 -0.8955850066 1.2865690640 + C -0.9134195898 -0.3205453941 -1.2784851339 + O -0.1733213596 0.0360542165 5.5856441507 + O 4.2735206944 0.2975446873 -1.9082429693 + O 1.4704760474 2.5890498264 2.6779881595 + C 0.0768163266 0.5637288269 3.3635994434 + C 2.8774226241 2.0549109296 -2.2944995650 + O 0.3005572481 1.8302047159 -2.1708046836 + H 2.1956516602 3.4291777239 4.1015829061 + H -2.5677257826 -3.4751778940 3.9693037612 + H -1.9190970391 -1.3118831700 -5.0180213506 + H -4.6444980536 -6.1920464435 0.8097369638 + H -4.3252138841 -5.1001864279 -3.7205328888 + H 2.9106798485 5.9776013802 -1.6090367739 + H 5.6383914709 4.8041018785 -3.1512510481 + H 2.7586096533 5.1667290086 -4.8080236790 + + + + + + Optimization information + ------------------------ + + Iteration number : 7 + End of optimization : F + Energy at this geometry is : -644.675603 + Energy change from last geom. : -0.000109 + Norm of gradient : 0.007821 + Norm of step : 0.100845 + Updated trust radius : 0.100844 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32905101 ( 82.9% ) + Megabytes written: 502.512 + + >>> Time used in TWOINT is 13.09 seconds + >>>> Total CPU time used in HERMIT: 13.66 seconds + >>>> Total wall time used in HERMIT: 13.67 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.63 seconds + 1 -644.675193574 6.24945D-02 4.09D-04 1 + Virial theorem: -V/T = 1.999565 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.44; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675622132 1.82458D-02 -4.29D-04 2 + Virial theorem: -V/T = 1.999574 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675672083 4.52600D-03 -5.00D-05 3 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.55; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675674294 2.50337D-03 -2.21D-06 4 + Virial theorem: -V/T = 1.999570 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675675030 8.37277D-04 -7.37D-07 5 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675675172 3.01139D-04 -1.41D-07 6 + Virial theorem: -V/T = 1.999570 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675675189 9.83481D-05 -1.71D-08 7 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675675190 4.57131D-05 -1.60D-09 8 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675675191 1.81383D-05 -4.17D-10 9 + Virial theorem: -V/T = 1.999571 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675675191 9.72166D-06 -7.94D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62426019 -20.62009189 -20.57068764 -20.56884742 -11.42371614 + -11.41483833 -11.34155591 -11.27769194 -11.26895796 -11.26639332 + -11.25702046 -11.25452175 -11.24531619 -1.49792003 -1.48718489 + -1.39128659 -1.38256119 -1.19154555 -1.07328280 -1.06438548 + -1.02203224 -0.92550908 -0.87755551 -0.83676457 -0.80434600 + -0.73462052 -0.71858802 -0.69928001 -0.69320875 -0.67530095 + -0.66791831 -0.64774130 -0.63610909 -0.62581140 -0.59146145 + -0.58524761 -0.57658510 -0.56184488 -0.53833283 -0.52248233 + -0.51954556 -0.48718570 -0.47145821 -0.46383510 -0.45429020 + -0.36582069 -0.35395780 0.07419496 0.12777950 0.16969943 + 0.21177764 0.21979947 + + E(LUMO) : 0.07419496 au (symmetry 1) + - E(HOMO) : -0.35395780 au (symmetry 1) + ------------------------------------------ + gap : 0.42815277 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.765 7.847 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675675190780 + @ Nuclear repulsion: 786.188260554163 + @ Electronic energy: -1430.863935744943 + + @ Final gradient norm: 0.000009721657 + + + Date and time (Linux) : Mon Jan 6 05:11:16 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 7.78 seconds + >>>> Total wall time used in SIRIUS : 7.86 seconds + + + Date and time (Linux) : Mon Jan 6 05:11:16 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.10084 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.055552 -0.044236 -0.021526 + + Center of mass gauge origin : 0.055552 -0.044236 -0.021526 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:11:16 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:11:51 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:34 100 % + + + >>>> Total CPU time used in ABACUS: 34.44 seconds + >>>> Total wall time used in ABACUS: 34.47 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4318826753 -3.0452910934 1.9973116017 + C -2.0822525579 -1.8288470304 -3.0679148258 + C -3.6127639983 -4.5539189157 0.2237610122 + C -3.4330353369 -3.9405802635 -2.3200216058 + C 3.6142542736 4.6720868574 -3.0069170408 + C -1.0614453119 -0.9067537715 1.2833370114 + C -0.8950985475 -0.3358103477 -1.2823307376 + O -0.1658963152 0.0374520103 5.5808563075 + O 4.2861152804 0.2941736813 -1.9258829731 + O 1.4492218466 2.6046236506 2.6699440974 + C 0.0807400039 0.5650572367 3.3588033059 + C 2.8851205772 2.0500502312 -2.3034122060 + O 0.3088428243 1.8205782313 -2.1748067566 + H 2.1640537745 3.4535787533 4.0921949238 + H -2.5614729455 -3.4775130697 3.9700011425 + H -1.9285253117 -1.3127803205 -5.0184299567 + H -4.6609238308 -6.1828640972 0.8155386129 + H -4.3472502424 -5.0916999157 -3.7155527655 + H 2.9154952810 5.9657270802 -1.5877155988 + H 5.6420469646 4.8088004250 -3.1467436860 + H 2.7564075133 5.1792710143 -4.7926551789 + + + + + + Optimization information + ------------------------ + + Iteration number : 8 + End of optimization : F + Energy at this geometry is : -644.675675 + Energy change from last geom. : -0.000072 + Norm of gradient : 0.002864 + Norm of step : 0.062410 + Updated trust radius : 0.100845 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32899413 ( 82.9% ) + Megabytes written: 502.429 + + >>> Time used in TWOINT is 13.44 seconds + >>>> Total CPU time used in HERMIT: 14.05 seconds + >>>> Total wall time used in HERMIT: 14.17 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.05 seconds + 1 -644.675438839 4.24608D-02 2.36D-04 1 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675647007 1.24367D-02 -2.08D-04 2 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675673358 2.57401D-03 -2.64D-05 3 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675674770 1.31768D-03 -1.41D-06 4 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675675005 5.63586D-04 -2.35D-07 5 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675675087 2.48953D-04 -8.19D-08 6 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675675101 1.14268D-04 -1.38D-08 7 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675675105 3.53517D-05 -3.84D-09 8 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675675105 1.29820D-05 -3.12D-10 9 + Virial theorem: -V/T = 1.999568 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675675105 4.68172D-06 -3.93D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62451889 -20.62026170 -20.57074856 -20.56903362 -11.42374255 + -11.41487073 -11.34150676 -11.27765790 -11.26896636 -11.26641187 + -11.25702667 -11.25454997 -11.24530391 -1.49835674 -1.48740450 + -1.39139166 -1.38296572 -1.19149823 -1.07325292 -1.06436740 + -1.02206795 -0.92561464 -0.87751143 -0.83687402 -0.80430116 + -0.73461740 -0.71872545 -0.69930962 -0.69349078 -0.67531837 + -0.66798300 -0.64803878 -0.63616752 -0.62578113 -0.59156720 + -0.58524994 -0.57663740 -0.56189449 -0.53833258 -0.52249988 + -0.51971215 -0.48722432 -0.47150626 -0.46402548 -0.45438486 + -0.36577130 -0.35393772 0.07423749 0.12777233 0.16953147 + 0.21162938 0.21980948 + + E(LUMO) : 0.07423749 au (symmetry 1) + - E(HOMO) : -0.35393772 au (symmetry 1) + ------------------------------------------ + gap : 0.42817522 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.542 9.209 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675675105259 + @ Nuclear repulsion: 786.112906767520 + @ Electronic energy: -1430.788581872779 + + @ Final gradient norm: 0.000004681716 + + + Date and time (Linux) : Mon Jan 6 05:12:14 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.55 seconds + >>>> Total wall time used in SIRIUS : 9.23 seconds + + + Date and time (Linux) : Mon Jan 6 05:12:14 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Step rejected because ratio between + actual energy change : 0.00000009 + and predicted energy change : -0.00002730 + is : 0.00 + Minimum for quadratic model : 0.499951 + Norm of new step : 0.031202 + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32902280 ( 82.9% ) + Megabytes written: 502.475 + + >>> Time used in TWOINT is 13.10 seconds + >>>> Total CPU time used in HERMIT: 13.75 seconds + >>>> Total wall time used in HERMIT: 13.76 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.85 seconds + 1 -644.675629687 2.12352D-02 4.54D-05 1 + Virial theorem: -V/T = 1.999567 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675681754 6.22253D-03 -5.21D-05 2 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675688343 1.31310D-03 -6.59D-06 3 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675688694 7.06146D-04 -3.51D-07 4 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675688758 2.84968D-04 -6.41D-08 5 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675688779 1.28381D-04 -2.11D-08 6 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675688783 5.73699D-05 -3.68D-09 7 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675688784 1.79337D-05 -1.00D-09 8 + Virial theorem: -V/T = 1.999569 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675688784 6.69783D-06 -8.00D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62439163 -20.62017554 -20.57071437 -20.56894162 -11.42372564 + -11.41485394 -11.34152951 -11.27767088 -11.26896110 -11.26640042 + -11.25702017 -11.25453184 -11.24530750 -1.49814489 -1.48729938 + -1.39134111 -1.38276594 -1.19152368 -1.07326860 -1.06437979 + -1.02205394 -0.92556675 -0.87753457 -0.83682248 -0.80432779 + -0.73462160 -0.71865953 -0.69929733 -0.69335270 -0.67531108 + -0.66795312 -0.64789552 -0.63614265 -0.62579695 -0.59151673 + -0.58525012 -0.57661235 -0.56187283 -0.53833368 -0.52249279 + -0.51963037 -0.48720428 -0.47148245 -0.46393105 -0.45433892 + -0.36579579 -0.35395058 0.07421844 0.12778303 0.16961776 + 0.21170746 0.21981044 + + E(LUMO) : 0.07421844 au (symmetry 1) + - E(HOMO) : -0.35395058 au (symmetry 1) + ------------------------------------------ + gap : 0.42816902 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.616 9.549 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675688783993 + @ Nuclear repulsion: 786.152746228096 + @ Electronic energy: -1430.828435012089 + + @ Final gradient norm: 0.000006697826 + + + Date and time (Linux) : Mon Jan 6 05:12:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.63 seconds + >>>> Total wall time used in SIRIUS : 9.56 seconds + + + Date and time (Linux) : Mon Jan 6 05:12:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + +Acceptable step has been found. + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057674 -0.045541 -0.023218 + + Center of mass gauge origin : 0.057674 -0.045541 -0.023218 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:12:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:13:14 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + REST 00:00:01 4 % + + TOTAL 00:00:36 100 % + + + >>>> Total CPU time used in ABACUS: 35.93 seconds + >>>> Total wall time used in ABACUS: 36.07 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4370964309 -3.0409715383 1.9960866078 + C -2.0845558607 -1.8267344084 -3.0687195248 + C -3.6123947177 -4.5530771369 0.2223440727 + C -3.4349692963 -3.9384203037 -2.3211049634 + C 3.6146573853 4.6697328219 -3.0086378094 + C -1.0688539873 -0.9012358785 1.2826346041 + C -0.9065907412 -0.3281154482 -1.2824542613 + O -0.1600202453 0.0316301914 5.5799177320 + O 4.2790355327 0.2963466189 -1.9042169188 + O 1.4494590789 2.6048479570 2.6703839610 + C 0.0796179896 0.5656776869 3.3577508204 + C 2.8821694002 2.0522139543 -2.2924951475 + O 0.3062109558 1.8223032811 -2.1760170701 + H 2.1734761414 3.4508277111 4.0897449950 + H -2.5519486790 -3.4816971382 3.9671786946 + H -1.9295561255 -1.3107271778 -5.0185731684 + H -4.6520601144 -6.1871286622 0.8132850484 + H -4.3418715064 -5.0939572509 -3.7170306986 + H 2.9149388687 5.9706629055 -1.5970458185 + H 5.6425114965 4.8036029483 -3.1463696938 + H 2.7595921219 5.1695592132 -4.7972967776 + + + + + + Optimization information + ------------------------ + + Iteration number : 9 + End of optimization : F + Energy at this geometry is : -644.675689 + Energy change from last geom. : -0.000014 + Norm of gradient : 0.001592 + Norm of step : 0.031202 + Updated trust radius : 0.031202 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32908855 ( 82.9% ) + Megabytes written: 502.576 + + >>> Time used in TWOINT is 14.02 seconds + >>>> Total CPU time used in HERMIT: 14.34 seconds + >>>> Total wall time used in HERMIT: 14.59 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.21 seconds + 1 -644.675640413 2.05722D-02 4.84D-05 1 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675687513 6.16812D-03 -4.71D-05 2 + Virial theorem: -V/T = 1.999556 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675693340 1.88762D-03 -5.83D-06 3 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675693648 8.70788D-04 -3.07D-07 4 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675693750 2.63013D-04 -1.02D-07 5 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675693765 1.19265D-04 -1.50D-08 6 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675693767 4.38892D-05 -2.74D-09 7 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675693768 1.86709D-05 -4.47D-10 8 + Virial theorem: -V/T = 1.999558 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675693768 7.20786D-06 -9.35D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62446255 -20.62004287 -20.57060612 -20.56881950 -11.42374864 + -11.41481424 -11.34148893 -11.27756569 -11.26889384 -11.26628381 + -11.25690609 -11.25443129 -11.24529630 -1.49820620 -1.48743717 + -1.39139725 -1.38268931 -1.19159184 -1.07331323 -1.06446720 + -1.02215078 -0.92573368 -0.87764642 -0.83704449 -0.80446999 + -0.73465447 -0.71870897 -0.69937170 -0.69344992 -0.67526975 + -0.66801569 -0.64797184 -0.63617067 -0.62582191 -0.59139530 + -0.58529199 -0.57669397 -0.56189235 -0.53845413 -0.52243763 + -0.51963038 -0.48716570 -0.47142715 -0.46392813 -0.45432442 + -0.36576468 -0.35389399 0.07424494 0.12787631 0.16979380 + 0.21158804 0.21982815 + + E(LUMO) : 0.07424494 au (symmetry 1) + - E(HOMO) : -0.35389399 au (symmetry 1) + ------------------------------------------ + gap : 0.42813893 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.452 8.666 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675693767882 + @ Nuclear repulsion: 786.320160143175 + @ Electronic energy: -1430.995853911057 + + @ Final gradient norm: 0.000007207862 + + + Date and time (Linux) : Mon Jan 6 05:13:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.46 seconds + >>>> Total wall time used in SIRIUS : 8.70 seconds + + + Date and time (Linux) : Mon Jan 6 05:13:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.03744 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.057565 -0.045579 -0.023078 + + Center of mass gauge origin : 0.057565 -0.045579 -0.023078 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:13:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:14:13 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.17 seconds + >>>> Total wall time used in ABACUS: 35.17 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4314844841 -3.0436765524 1.9945393074 + C -2.0876885446 -1.8256984720 -3.0696551370 + C -3.6102857340 -4.5540868604 0.2218342155 + C -3.4392404096 -3.9362155558 -2.3212539498 + C 3.6169034194 4.6672618301 -3.0084539616 + C -1.0662426707 -0.9022899351 1.2807420257 + C -0.9078846453 -0.3277160894 -1.2842018748 + O -0.1422933446 0.0188092489 5.5770885105 + O 4.2797036853 0.2977686475 -1.8892107438 + O 1.4341347563 2.6157768045 2.6703747193 + C 0.0823555263 0.5646383416 3.3559931827 + C 2.8833684452 2.0514791089 -2.2880258015 + O 0.3075884720 1.8200355472 -2.1802080147 + H 2.1611062530 3.4617007007 4.0881892905 + H -2.5492520389 -3.4813180503 3.9659925867 + H -1.9349680654 -1.3085958211 -5.0192944024 + H -4.6501713394 -6.1876037883 0.8134672579 + H -4.3483144685 -5.0907367259 -3.7164046376 + H 2.9182178989 5.9703403025 -1.5984514042 + H 5.6446950457 4.8000887143 -3.1465969741 + H 2.7615035092 5.1653789508 -4.7970995107 + + + + + + Optimization information + ------------------------ + + Iteration number : 10 + End of optimization : F + Energy at this geometry is : -644.675694 + Energy change from last geom. : -0.000005 + Norm of gradient : 0.000666 + Norm of step : 0.032862 + Updated trust radius : 0.037442 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32912484 ( 82.9% ) + Megabytes written: 502.631 + + >>> Time used in TWOINT is 13.65 seconds + >>>> Total CPU time used in HERMIT: 14.25 seconds + >>>> Total wall time used in HERMIT: 14.58 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.20 seconds + 1 -644.675573589 3.13088D-02 1.20D-04 1 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675682357 9.29664D-03 -1.09D-04 2 + Virial theorem: -V/T = 1.999553 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675695900 1.64922D-03 -1.35D-05 3 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675696436 9.38199D-04 -5.37D-07 4 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675696538 3.99586D-04 -1.02D-07 5 + Virial theorem: -V/T = 1.999553 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675696575 1.18864D-04 -3.66D-08 6 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675696577 5.79387D-05 -2.85D-09 7 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675696578 2.00230D-05 -6.88D-10 8 + Virial theorem: -V/T = 1.999554 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675696578 8.50746D-06 -1.10D-10 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62449792 -20.62006078 -20.57052604 -20.56884353 -11.42373979 + -11.41483748 -11.34148519 -11.27753110 -11.26884483 -11.26620342 + -11.25684980 -11.25437041 -11.24528262 -1.49824422 -1.48754046 + -1.39147599 -1.38266282 -1.19159724 -1.07330056 -1.06451779 + -1.02218865 -0.92579442 -0.87766026 -0.83717062 -0.80454921 + -0.73463566 -0.71868021 -0.69943961 -0.69353078 -0.67522474 + -0.66806950 -0.64800183 -0.63617803 -0.62581432 -0.59133373 + -0.58534675 -0.57671387 -0.56190632 -0.53853547 -0.52246044 + -0.51953016 -0.48712007 -0.47144872 -0.46395948 -0.45436643 + -0.36573504 -0.35383662 0.07427605 0.12789783 0.16982878 + 0.21151377 0.21987718 + + E(LUMO) : 0.07427605 au (symmetry 1) + - E(HOMO) : -0.35383662 au (symmetry 1) + ------------------------------------------ + gap : 0.42811267 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.347 9.288 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675696578234 + @ Nuclear repulsion: 786.394397551238 + @ Electronic energy: -1431.070094129471 + + @ Final gradient norm: 0.000008507456 + + + Date and time (Linux) : Mon Jan 6 05:14:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.36 seconds + >>>> Total wall time used in SIRIUS : 9.30 seconds + + + Date and time (Linux) : Mon Jan 6 05:14:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.03943 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.058412 -0.046135 -0.022651 + + Center of mass gauge origin : 0.058412 -0.046135 -0.022651 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:14:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:15:13 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.89 seconds + >>>> Total wall time used in ABACUS: 35.07 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4320346403 -3.0429574315 1.9937021907 + C -2.0900068926 -1.8249407945 -3.0706698599 + C -3.6119130845 -4.5530875674 0.2213466504 + C -3.4419242284 -3.9350863085 -2.3218533752 + C 3.6179502108 4.6658547823 -3.0105121245 + C -1.0639167201 -0.9035399256 1.2793420266 + C -0.9069572276 -0.3284723314 -1.2858043374 + O -0.1208413434 0.0030844325 5.5745100303 + O 4.2832134960 0.3031284398 -1.8670320957 + O 1.4203495282 2.6247642229 2.6712136946 + C 0.0876408671 0.5610357342 3.3550291088 + C 2.8851483205 2.0520095935 -2.2823242314 + O 0.3091917447 1.8177752616 -2.1850308984 + H 2.1490345310 3.4698284966 4.0889594907 + H -2.5468518040 -3.4825622022 3.9650804320 + H -1.9384978347 -1.3075081493 -5.0205301050 + H -4.6512764210 -6.1869523438 0.8133692235 + H -4.3542817910 -5.0878408491 -3.7164714307 + H 2.9195208575 5.9729537531 -1.6040178840 + H 5.6456697420 4.7988599941 -3.1484277205 + H 2.7625339561 5.1589935389 -4.8005141011 + + + + + + Optimization information + ------------------------ + + Iteration number : 11 + End of optimization : F + Energy at this geometry is : -644.675697 + Energy change from last geom. : -0.000003 + Norm of gradient : 0.001121 + Norm of step : 0.039433 + Updated trust radius : 0.039435 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32914121 ( 82.9% ) + Megabytes written: 502.649 + + >>> Time used in TWOINT is 14.00 seconds + >>>> Total CPU time used in HERMIT: 14.65 seconds + >>>> Total wall time used in HERMIT: 14.99 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 7.95 seconds + 1 -644.675537842 3.60546D-02 1.59D-04 1 + Virial theorem: -V/T = 1.999555 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675682165 1.07572D-02 -1.44D-04 2 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675700253 1.79051D-03 -1.81D-05 3 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675700988 7.76429D-04 -7.35D-07 4 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675701088 4.58828D-04 -9.99D-08 5 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675701121 1.06940D-04 -3.24D-08 6 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675701123 4.71123D-05 -2.64D-09 7 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675701124 1.93301D-05 -4.13D-10 8 + Virial theorem: -V/T = 1.999557 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675701124 8.88747D-06 -1.03D-10 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62450161 -20.62022702 -20.57048139 -20.56891980 -11.42369832 + -11.41490243 -11.34151783 -11.27755438 -11.26883052 -11.26618135 + -11.25685663 -11.25436055 -11.24529156 -1.49827260 -1.48755515 + -1.39150513 -1.38269583 -1.19154593 -1.07324244 -1.06452131 + -1.02216943 -0.92577605 -0.87757526 -0.83720614 -0.80453369 + -0.73456287 -0.71865153 -0.69945542 -0.69358596 -0.67516334 + -0.66810791 -0.64800637 -0.63613171 -0.62580226 -0.59131804 + -0.58536866 -0.57669212 -0.56190619 -0.53854582 -0.52242352 + -0.51952387 -0.48714423 -0.47149846 -0.46397024 -0.45439463 + -0.36570622 -0.35378132 0.07431607 0.12785161 0.16976866 + 0.21151653 0.21994262 + + E(LUMO) : 0.07431607 au (symmetry 1) + - E(HOMO) : -0.35378132 au (symmetry 1) + ------------------------------------------ + gap : 0.42809738 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 10.961 12.148 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675701123737 + @ Nuclear repulsion: 786.416199898339 + @ Electronic energy: -1431.091901022075 + + @ Final gradient norm: 0.000008887469 + + + Date and time (Linux) : Mon Jan 6 05:15:40 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 10.97 seconds + >>>> Total wall time used in SIRIUS : 12.18 seconds + + + Date and time (Linux) : Mon Jan 6 05:15:40 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.04732 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.059732 -0.046614 -0.021550 + + Center of mass gauge origin : 0.059732 -0.046614 -0.021550 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:15:41 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:16:16 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.09 seconds + >>>> Total wall time used in ABACUS: 35.11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4310148781 -3.0441949559 1.9925435509 + C -2.0920869278 -1.8251844289 -3.0718596797 + C -3.6168622977 -4.5508309953 0.2210261722 + C -3.4473140109 -3.9330669731 -2.3223157084 + C 3.6189470040 4.6651022437 -3.0117406141 + C -1.0623712671 -0.9051000367 1.2777565303 + C -0.9061094775 -0.3299983348 -1.2875786599 + O -0.0944657160 -0.0129672151 5.5706831848 + O 4.2877393375 0.3103063150 -1.8394472834 + O 1.4050873518 2.6347681813 2.6689453170 + C 0.0949896389 0.5563551484 3.3526204919 + C 2.8875488338 2.0533748773 -2.2737177623 + O 0.3113805407 1.8145725461 -2.1898433089 + H 2.1356595127 3.4795754680 4.0860059403 + H -2.5408168862 -3.4870885576 3.9636470699 + H -1.9403930702 -1.3082128020 -5.0219920947 + H -4.6583571611 -6.1832813223 0.8137098981 + H -4.3596878681 -5.0862235702 -3.7167958427 + H 2.9200232155 5.9767923377 -1.6093603262 + H 5.6466820599 4.7989209776 -3.1494144781 + H 2.7631733319 5.1517214430 -4.8035077132 + + + + + + Optimization information + ------------------------ + + Iteration number : 12 + End of optimization : F + Energy at this geometry is : -644.675701 + Energy change from last geom. : -0.000005 + Norm of gradient : 0.000709 + Norm of step : 0.047320 + Updated trust radius : 0.047320 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32916457 ( 82.9% ) + Megabytes written: 502.686 + + >>> Time used in TWOINT is 13.21 seconds + >>>> Total CPU time used in HERMIT: 13.52 seconds + >>>> Total wall time used in HERMIT: 13.61 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.06 seconds + 1 -644.675484877 4.17412D-02 2.16D-04 1 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675678620 1.24495D-02 -1.94D-04 2 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675702879 2.15046D-03 -2.43D-05 3 + Virial theorem: -V/T = 1.999562 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675703852 1.09280D-03 -9.73D-07 4 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675704002 5.32413D-04 -1.50D-07 5 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675704055 1.41124D-04 -5.29D-08 6 + Virial theorem: -V/T = 1.999562 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675704059 6.55016D-05 -3.68D-09 7 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675704060 2.27114D-05 -8.29D-10 8 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675704060 1.04427D-05 -1.48D-10 9 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 10 -644.675704060 4.59034D-06 -2.96D-11 10 + + *** DIIS converged in 10 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62445006 -20.62036359 -20.57048315 -20.56896875 -11.42365658 + -11.41499251 -11.34156679 -11.27758257 -11.26884489 -11.26620893 + -11.25688082 -11.25437816 -11.24535447 -1.49824085 -1.48747521 + -1.39147536 -1.38271561 -1.19150791 -1.07320317 -1.06450711 + -1.02214378 -0.92575682 -0.87747889 -0.83720816 -0.80447083 + -0.73447215 -0.71865248 -0.69943485 -0.69361762 -0.67505675 + -0.66814584 -0.64797345 -0.63606856 -0.62579635 -0.59132142 + -0.58536931 -0.57669597 -0.56189724 -0.53848188 -0.52238902 + -0.51959768 -0.48719188 -0.47153729 -0.46397926 -0.45439543 + -0.36568780 -0.35373366 0.07433429 0.12778788 0.16971702 + 0.21155131 0.21999344 + + E(LUMO) : 0.07433429 au (symmetry 1) + - E(HOMO) : -0.35373366 au (symmetry 1) + ------------------------------------------ + gap : 0.42806795 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.293 8.547 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675704059893 + @ Nuclear repulsion: 786.469748227111 + @ Electronic energy: -1431.145452287004 + + @ Final gradient norm: 0.000004590337 + + + Date and time (Linux) : Mon Jan 6 05:16:38 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.30 seconds + >>>> Total wall time used in SIRIUS : 8.56 seconds + + + Date and time (Linux) : Mon Jan 6 05:16:38 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.05678 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.061322 -0.047052 -0.020255 + + Center of mass gauge origin : 0.061322 -0.047052 -0.020255 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:16:38 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:18:06 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.65 seconds + >>>> Total wall time used in ABACUS: 1 minute 28 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4290212589 -3.0455119060 1.9907336110 + C -2.0966349438 -1.8247637187 -3.0734290961 + C -3.6174773009 -4.5513779787 0.2203557892 + C -3.4525546754 -3.9318156604 -2.3228261245 + C 3.6210100117 4.6636003285 -3.0119335927 + C -1.0585163091 -0.9079497281 1.2748516210 + C -0.9055374246 -0.3320237978 -1.2904525270 + O -0.0647562616 -0.0304209096 5.5650403157 + O 4.2920420785 0.3177726805 -1.8074993031 + O 1.3862634045 2.6475287397 2.6658393202 + C 0.1025927536 0.5519958421 3.3486081046 + C 2.8907089998 2.0545945873 -2.2628717313 + O 0.3147629629 1.8096930814 -2.1958683682 + H 2.1197212836 3.4920726179 4.0814291278 + H -2.5371845367 -3.4883515023 3.9618790764 + H -1.9467128828 -1.3071836778 -5.0234575524 + H -4.6604824830 -6.1824432082 0.8141046893 + H -4.3711743303 -5.0813856859 -3.7161688996 + H 2.9212719492 5.9801261640 -1.6141506932 + H 5.6487697338 4.7980711987 -3.1495488959 + H 2.7646604958 5.1431128796 -4.8052701874 + + + + + + Optimization information + ------------------------ + + Iteration number : 13 + End of optimization : F + Energy at this geometry is : -644.675704 + Energy change from last geom. : -0.000003 + Norm of gradient : 0.000711 + Norm of step : 0.056780 + Updated trust radius : 0.056784 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32921555 ( 82.9% ) + Megabytes written: 502.768 + + >>> Time used in TWOINT is 13.24 seconds + >>>> Total CPU time used in HERMIT: 13.88 seconds + >>>> Total wall time used in HERMIT: 13.90 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.96 seconds + 1 -644.675416530 4.78988D-02 2.88D-04 1 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675672007 1.42813D-02 -2.55D-04 2 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675704107 2.38478D-03 -3.21D-05 3 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675705453 9.09923D-04 -1.35D-06 4 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675705636 4.85354D-04 -1.83D-07 5 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675705670 1.45330D-04 -3.43D-08 6 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675705675 7.16053D-05 -4.51D-09 7 + Virial theorem: -V/T = 1.999564 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675705676 2.57369D-05 -7.99D-10 8 + Virial theorem: -V/T = 1.999563 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675705676 9.48461D-06 -2.10D-10 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62437579 -20.62043534 -20.57046276 -20.56897818 -11.42361926 + -11.41506501 -11.34161319 -11.27756744 -11.26883986 -11.26619382 + -11.25686351 -11.25435426 -11.24541833 -1.49819212 -1.48745614 + -1.39149523 -1.38267212 -1.19151452 -1.07320201 -1.06453678 + -1.02216038 -0.92578622 -0.87743248 -0.83727358 -0.80445672 + -0.73438014 -0.71865535 -0.69945408 -0.69367739 -0.67493956 + -0.66821503 -0.64787849 -0.63605872 -0.62580961 -0.59129275 + -0.58539725 -0.57674300 -0.56190536 -0.53857972 -0.52236015 + -0.51955711 -0.48724288 -0.47156494 -0.46399373 -0.45439882 + -0.36567120 -0.35365951 0.07435299 0.12774956 0.16976551 + 0.21157967 0.22003246 + + E(LUMO) : 0.07435299 au (symmetry 1) + - E(HOMO) : -0.35365951 au (symmetry 1) + ------------------------------------------ + gap : 0.42801250 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.074 8.257 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675705675716 + @ Nuclear repulsion: 786.585137352152 + @ Electronic energy: -1431.260843027868 + + @ Final gradient norm: 0.000009484605 + + + Date and time (Linux) : Mon Jan 6 05:18:28 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.08 seconds + >>>> Total wall time used in SIRIUS : 8.27 seconds + + + Date and time (Linux) : Mon Jan 6 05:18:28 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius increased due to good ratio. + Updated trust radius 0.06814 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063408 -0.047820 -0.019051 + + Center of mass gauge origin : 0.063408 -0.047820 -0.019051 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:18:28 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:19:04 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.10 seconds + >>>> Total wall time used in ABACUS: 35.15 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4269068547 -3.0462859165 1.9899696025 + C -2.0988460800 -1.8241498182 -3.0739582858 + C -3.6188997733 -4.5502911545 0.2204824893 + C -3.4563430209 -3.9298533239 -2.3225890397 + C 3.6228076908 4.6623070142 -3.0120318943 + C -1.0564348839 -0.9089156223 1.2735750757 + C -0.9049143696 -0.3327848962 -1.2917498306 + O -0.0543806960 -0.0369729223 5.5628498058 + O 4.2937373992 0.3188537325 -1.7994548242 + O 1.3757605952 2.6546856208 2.6664236207 + C 0.1037237491 0.5513114259 3.3474383403 + C 2.8925684706 2.0539342838 -2.2608476224 + O 0.3168404828 1.8072831136 -2.1987883657 + H 2.1096895189 3.4984330732 4.0821668050 + H -2.5321907628 -3.4903751363 3.9609308323 + H -1.9504257470 -1.3059397086 -5.0238465953 + H -4.6588938086 -6.1831301994 0.8144259812 + H -4.3748710131 -5.0797830119 -3.7156219318 + H 2.9241302486 5.9794354639 -1.6142627417 + H 5.6505051776 4.7964496437 -3.1509771650 + H 2.7650949434 5.1411286847 -4.8047695725 + + + + + + Optimization information + ------------------------ + + Iteration number : 14 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : -0.000002 + Norm of gradient : 0.000589 + Norm of step : 0.020761 + Updated trust radius : 0.068136 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32921933 ( 82.9% ) + Megabytes written: 502.768 + + >>> Time used in TWOINT is 13.42 seconds + >>>> Total CPU time used in HERMIT: 14.02 seconds + >>>> Total wall time used in HERMIT: 16.29 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.75 seconds + 1 -644.675660422 1.89477D-02 4.53D-05 1 + Virial theorem: -V/T = 1.999562 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.21; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675700528 5.63415D-03 -4.01D-05 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675705566 9.48891D-04 -5.04D-06 3 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675705777 3.89297D-04 -2.11D-07 4 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675705806 2.21716D-04 -2.95D-08 5 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675705815 7.46045D-05 -8.96D-09 6 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675705817 3.46854D-05 -1.18D-09 7 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675705817 1.26574D-05 -2.58D-10 8 + Virial theorem: -V/T = 1.999561 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 9 -644.675705817 5.31085D-06 -3.73D-11 9 + + *** DIIS converged in 9 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62432847 -20.62045156 -20.57045301 -20.56902218 -11.42359364 + -11.41509486 -11.34164369 -11.27755952 -11.26882921 -11.26617573 + -11.25684545 -11.25433220 -11.24542909 -1.49820673 -1.48754063 + -1.39158536 -1.38266530 -1.19153584 -1.07321763 -1.06457783 + -1.02218479 -0.92579837 -0.87744255 -0.83730480 -0.80447392 + -0.73435178 -0.71862370 -0.69949801 -0.69374482 -0.67492910 + -0.66825598 -0.64784603 -0.63607295 -0.62582985 -0.59130375 + -0.58543131 -0.57676200 -0.56192612 -0.53867221 -0.52240810 + -0.51951640 -0.48723151 -0.47160798 -0.46403391 -0.45443898 + -0.36566928 -0.35363330 0.07435611 0.12774053 0.16978756 + 0.21160703 0.22005298 + + E(LUMO) : 0.07435611 au (symmetry 1) + - E(HOMO) : -0.35363330 au (symmetry 1) + ------------------------------------------ + gap : 0.42798941 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 9.645 10.552 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675705816921 + @ Nuclear repulsion: 786.597352011359 + @ Electronic energy: -1431.273057828280 + + @ Final gradient norm: 0.000005310851 + + + Date and time (Linux) : Mon Jan 6 05:19:31 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 9.66 seconds + >>>> Total wall time used in SIRIUS : 10.57 seconds + + + Date and time (Linux) : Mon Jan 6 05:19:31 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius decreased due to bad ratio. + Updated trust radius 0.01453 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063845 -0.047971 -0.018926 + + Center of mass gauge origin : 0.063845 -0.047971 -0.018926 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:19:31 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:20:07 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + REST 00:00:01 4 % + + TOTAL 00:00:36 100 % + + + >>>> Total CPU time used in ABACUS: 35.61 seconds + >>>> Total wall time used in ABACUS: 36.11 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4267745041 -3.0462847334 1.9899581318 + C -2.0978994426 -1.8247112282 -3.0740961896 + C -3.6185561218 -4.5504267532 0.2204518111 + C -3.4547375308 -3.9308328396 -2.3227390279 + C 3.6218207276 4.6628874793 -3.0121856842 + C -1.0571773047 -0.9083472285 1.2735998259 + C -0.9054963118 -0.3323167217 -1.2917382136 + O -0.0572456271 -0.0351122032 5.5630739140 + O 4.2928810761 0.3196164952 -1.7991292987 + O 1.3801181310 2.6519067115 2.6663498979 + C 0.1037285389 0.5511717502 3.3474008589 + C 2.8917705230 2.0546268471 -2.2605112166 + O 0.3160596330 1.8078751053 -2.1984654272 + H 2.1139204199 3.4949435816 4.0826466922 + H -2.5333057551 -3.4895321017 3.9610495451 + H -1.9492703865 -1.3067086997 -5.0240205546 + H -4.6609568852 -6.1816410070 0.8146148878 + H -4.3738895435 -5.0803275483 -3.7157074211 + H 2.9216444812 5.9804806023 -1.6157072353 + H 5.6495700104 4.7974960156 -3.1495965249 + H 2.7655471385 5.1405768226 -4.8058840871 + + + + + + Optimization information + ------------------------ + + Iteration number : 15 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000323 + Norm of step : 0.007692 + Updated trust radius : 0.014533 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922919 ( 82.9% ) + Megabytes written: 502.787 + + >>> Time used in TWOINT is 13.82 seconds + >>>> Total CPU time used in HERMIT: 14.26 seconds + >>>> Total wall time used in HERMIT: 14.41 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.06 seconds + 1 -644.675701330 6.15155D-03 4.49D-06 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675705587 1.81559D-03 -4.26D-06 2 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706117 3.13058D-04 -5.30D-07 3 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706140 1.44214D-04 -2.26D-08 4 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706143 7.41156D-05 -3.31D-09 5 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706144 2.62186D-05 -1.39D-09 6 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675706145 1.37541D-05 -1.82D-10 7 + Virial theorem: -V/T = 1.999559 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 8 -644.675706145 4.12736D-06 -3.50D-11 8 + + *** DIIS converged in 8 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62430898 -20.62043696 -20.57044198 -20.56898777 -11.42357755 + -11.41507181 -11.34164287 -11.27755251 -11.26883154 -11.26617880 + -11.25684580 -11.25433186 -11.24541038 -1.49822500 -1.48755040 + -1.39158950 -1.38265515 -1.19153950 -1.07322545 -1.06458052 + -1.02218316 -0.92579124 -0.87744884 -0.83728703 -0.80447471 + -0.73435311 -0.71864327 -0.69949467 -0.69373002 -0.67494466 + -0.66824548 -0.64786012 -0.63607222 -0.62583146 -0.59131288 + -0.58543579 -0.57676368 -0.56192381 -0.53863911 -0.52239220 + -0.51953889 -0.48725216 -0.47159558 -0.46401799 -0.45441704 + -0.36567511 -0.35363653 0.07435349 0.12774424 0.16982474 + 0.21164966 0.22007038 + + E(LUMO) : 0.07435349 au (symmetry 1) + - E(HOMO) : -0.35363653 au (symmetry 1) + ------------------------------------------ + gap : 0.42799003 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.837 8.723 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706144554 + @ Nuclear repulsion: 786.623470527183 + @ Electronic energy: -1431.299176671737 + + @ Final gradient norm: 0.000004127356 + + + Date and time (Linux) : Mon Jan 6 05:20:30 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 7.85 seconds + >>>> Total wall time used in SIRIUS : 8.77 seconds + + + Date and time (Linux) : Mon Jan 6 05:20:30 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00769 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063828 -0.047904 -0.018869 + + Center of mass gauge origin : 0.063828 -0.047904 -0.018869 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:20:31 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:21:05 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.76 seconds + >>>> Total wall time used in ABACUS: 34.77 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4273731763 -3.0460492618 1.9902380236 + C -2.0980196954 -1.8246316029 -3.0738394354 + C -3.6178095254 -4.5510663179 0.2205638607 + C -3.4546030511 -3.9309644135 -2.3225462635 + C 3.6218505736 4.6630287636 -3.0112839036 + C -1.0577432428 -0.9081010423 1.2738764021 + C -0.9054909257 -0.3323613366 -1.2914768386 + O -0.0595105372 -0.0325449753 5.5633776851 + O 4.2927315775 0.3180402002 -1.8039851823 + O 1.3813011146 2.6513654093 2.6654378892 + C 0.1029189575 0.5520202805 3.3473208683 + C 2.8917200234 2.0540905008 -2.2619863117 + O 0.3159049675 1.8080631975 -2.1978261932 + H 2.1148005380 3.4945943300 4.0817555575 + H -2.5336915511 -3.4894848140 3.9612977154 + H -1.9484515642 -1.3072209689 -5.0238525963 + H -4.6606438478 -6.1820163747 0.8147152462 + H -4.3730667421 -5.0808816869 -3.7156226733 + H 2.9224293526 5.9793447631 -1.6132033453 + H 5.6495687537 4.7974800620 -3.1494123943 + H 2.7649292669 5.1426356343 -4.8041834265 + + + + + + Optimization information + ------------------------ + + Iteration number : 16 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000195 + Norm of step : 0.007480 + Updated trust radius : 0.007692 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922460 ( 82.9% ) + Megabytes written: 502.778 + + >>> Time used in TWOINT is 13.69 seconds + >>>> Total CPU time used in HERMIT: 14.34 seconds + >>>> Total wall time used in HERMIT: 14.43 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.88 seconds + 1 -644.675701931 5.80347D-03 4.21D-06 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675705668 1.72763D-03 -3.74D-06 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706129 3.06521D-04 -4.62D-07 3 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706147 1.72180D-04 -1.80D-08 4 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706151 7.09115D-05 -3.52D-09 5 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706152 1.91427D-05 -1.01D-09 6 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 7 -644.675706152 8.69446D-06 -5.39D-11 7 + + *** DIIS converged in 7 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62432426 -20.62041970 -20.57046120 -20.56900048 -11.42358816 + -11.41507778 -11.34164105 -11.27755837 -11.26884250 -11.26619804 + -11.25685133 -11.25434536 -11.24540963 -1.49822370 -1.48753264 + -1.39157907 -1.38265583 -1.19154494 -1.07323536 -1.06457598 + -1.02218433 -0.92579408 -0.87745651 -0.83727118 -0.80446572 + -0.73436373 -0.71865595 -0.69949050 -0.69372458 -0.67494887 + -0.66824114 -0.64786430 -0.63608075 -0.62583123 -0.59132530 + -0.58543416 -0.57676415 -0.56192658 -0.53862127 -0.52239888 + -0.51956348 -0.48724956 -0.47158937 -0.46402576 -0.45442355 + -0.36568353 -0.35364908 0.07433564 0.12774434 0.16980110 + 0.21164033 0.22005434 + + E(LUMO) : 0.07433564 au (symmetry 1) + - E(HOMO) : -0.35364908 au (symmetry 1) + ------------------------------------------ + gap : 0.42798472 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.989 8.666 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706151931 + @ Nuclear repulsion: 786.610496994262 + @ Electronic energy: -1431.286203146193 + + @ Final gradient norm: 0.000008694462 + + + Date and time (Linux) : Mon Jan 6 05:21:29 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.00 seconds + >>>> Total wall time used in SIRIUS : 8.68 seconds + + + Date and time (Linux) : Mon Jan 6 05:21:29 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + + Step rejected because ratio between + actual energy change : -0.00000001 + and predicted energy change : -0.00000011 + is : 0.07 + Minimum for quadratic model : 0.500129 + Norm of new step : 0.003741 + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922691 ( 82.9% ) + Megabytes written: 502.787 + + >>> Time used in TWOINT is 13.88 seconds + >>>> Total CPU time used in HERMIT: 14.57 seconds + >>>> Total wall time used in HERMIT: 14.58 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 6.43 seconds + 1 -644.675705146 2.90110D-03 1.01D-06 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675706079 8.63624D-04 -9.34D-07 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706195 1.52385D-04 -1.15D-07 3 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706199 8.43614D-05 -4.46D-09 4 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706200 3.49434D-05 -8.61D-10 5 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706200 9.78640D-06 -2.42D-10 6 + + *** DIIS converged in 6 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62431732 -20.62042821 -20.57045114 -20.56899517 -11.42358286 + -11.41507484 -11.34164188 -11.27755528 -11.26883729 -11.26618840 + -11.25684875 -11.25433869 -11.24541008 -1.49822455 -1.48754178 + -1.39158467 -1.38265554 -1.19154225 -1.07323045 -1.06457829 + -1.02218383 -0.92579274 -0.87745273 -0.83727916 -0.80447029 + -0.73435850 -0.71864966 -0.69949284 -0.69372745 -0.67494684 + -0.66824341 -0.64786238 -0.63607655 -0.62583140 -0.59131917 + -0.58543516 -0.57676395 -0.56192524 -0.53863024 -0.52239564 + -0.51955126 -0.48725083 -0.47159276 -0.46402187 -0.45442050 + -0.36567934 -0.35364284 0.07434459 0.12774432 0.16981290 + 0.21164496 0.22006241 + + E(LUMO) : 0.07434459 au (symmetry 1) + - E(HOMO) : -0.35364284 au (symmetry 1) + ------------------------------------------ + gap : 0.42798742 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 8.184 14.166 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706200145 + @ Nuclear repulsion: 786.617012996836 + @ Electronic energy: -1431.292719196981 + + @ Final gradient norm: 0.000009786400 + + + Date and time (Linux) : Mon Jan 6 05:21:58 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 8.20 seconds + >>>> Total wall time used in SIRIUS : 14.18 seconds + + + Date and time (Linux) : Mon Jan 6 05:21:58 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + +Acceptable step has been found. + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063733 -0.047872 -0.019047 + + Center of mass gauge origin : 0.063733 -0.047872 -0.019047 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:21:58 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:22:33 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:34 98 % + REST 00:00:01 4 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 34.86 seconds + >>>> Total wall time used in ABACUS: 35.32 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Next geometry (au) + ------------------ + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + + + Optimization information + ------------------------ + + Iteration number : 17 + End of optimization : F + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000112 + Norm of step : 0.002227 + Updated trust radius : 0.003741 + Total Hessian index : 0 + + + + + ************************************************************************************** + ****************** Output of molecule and basis set info suppressed ****************** + ************************************************************************************** + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + ************************************************************************* + ****************** Output from HERMIT input processing ****************** + ************************************************************************* + + + Threshold for neglecting two-electron integrals: 1.00D-15 + Number of two-electron integrals written: 32922706 ( 82.9% ) + Megabytes written: 502.787 + + >>> Time used in TWOINT is 13.04 seconds + >>>> Total CPU time used in HERMIT: 13.59 seconds + >>>> Total wall time used in HERMIT: 13.61 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + (Wave function specification suppressed here, see output above for initial geometry.) + + + >>>>> DIIS optimization of Hartree-Fock <<<<< + + C1-DIIS algorithm; max error vectors = 10 + + Iter Total energy Error norm Delta(E) DIIS dim. + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-15 ) + >>> Time used in FORMSUP is 5.79 seconds + 1 -644.675706050 1.16125D-03 1.51D-07 1 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 2 -644.675706195 3.34396D-04 -1.46D-07 2 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 3 -644.675706212 7.81233D-05 -1.66D-08 3 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 4 -644.675706212 4.10875D-05 -7.06D-10 4 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 5 -644.675706213 1.41739D-05 -2.16D-10 5 + Virial theorem: -V/T = 1.999560 + MULPOP C -0.16; C -0.21; C -0.21; C -0.17; C -0.52; C -0.13; C 0.43; O -0.56; O -0.54; O -0.75; + C 0.81; C 0.78; O -0.79; H 0.45; H 0.27; H 0.23; H 0.22; H 0.22; H 0.22; H 0.20; + H 0.20; + ----------------------------------------------------------------------------- + 6 -644.675706213 6.02353D-06 -3.46D-11 6 + + *** DIIS converged in 6 iterations ! + - total time used in SIRFCK : 0.00 seconds + + + *** SCF orbital energy analysis *** + + Only the five lowest virtual orbital energies printed in each symmetry. + + Number of electrons : 94 + Orbital occupations : 47 + + Sym Hartree-Fock orbital energies + + 1 -20.62431870 -20.62042457 -20.57045893 -20.56899472 -11.42358572 + -11.41508085 -11.34164457 -11.27755769 -11.26884287 -11.26619862 + -11.25685008 -11.25434414 -11.24541319 -1.49821832 -1.48752841 + -1.39157715 -1.38264484 -1.19154565 -1.07323715 -1.06457951 + -1.02218685 -0.92579595 -0.87745524 -0.83727257 -0.80446540 + -0.73435879 -0.71865950 -0.69949098 -0.69372541 -0.67494291 + -0.66824255 -0.64785632 -0.63608048 -0.62583227 -0.59132358 + -0.58543169 -0.57676538 -0.56192770 -0.53864860 -0.52239801 + -0.51954124 -0.48725104 -0.47159117 -0.46402163 -0.45442190 + -0.36568291 -0.35364577 0.07433403 0.12774188 0.16980629 + 0.21164773 0.22005422 + + E(LUMO) : 0.07433403 au (symmetry 1) + - E(HOMO) : -0.35364577 au (symmetry 1) + ------------------------------------------ + gap : 0.42797980 au + + >>> Writing SIRIFC interface file <<< + + >>>> CPU and wall time for SCF : 7.244 7.775 + + + .-----------------------------------. + | >>> Final results from SIRIUS <<< | + `-----------------------------------' + + + @ Spin multiplicity: 1 + @ Spatial symmetry: 1 + @ Total charge of molecule: 0 + + @ Final HF energy: -644.675706212596 + @ Nuclear repulsion: 786.617947906104 + @ Electronic energy: -1431.293654118700 + + @ Final gradient norm: 0.000006023532 + + + Date and time (Linux) : Mon Jan 6 05:22:55 2014 + Host name : wn448 + + + + >>>> Total CPU time used in SIRIUS : 7.25 seconds + >>>> Total wall time used in SIRIUS : 7.79 seconds + + + Date and time (Linux) : Mon Jan 6 05:22:55 2014 + Host name : wn448 + + + .---------------------------------------. + | End of Wave Function Section (SIRIUS) | + `---------------------------------------' + + Trust radius set equal to norm of step. + Updated trust radius 0.00223 + + Order of analytical energy-derivatives available: 2 + This will be the default. + + Center of mass dipole origin : 0.063790 -0.047887 -0.019140 + + Center of mass gauge origin : 0.063790 -0.047887 -0.019140 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:22:55 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 + + + CPU time statistics for ABACUS + ------------------------------ + + TWOTEX 00:00:35 98 % + + TOTAL 00:00:35 100 % + + + >>>> Total CPU time used in ABACUS: 35.47 seconds + >>>> Total wall time used in ABACUS: 35.55 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ::::::::::::::: Optimization Control Center ::::::::::::::: + ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + + + + Final geometry (au) + ------------------- + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + + + Optimization information + ------------------------ + + Iteration number : 18 + End of optimization : T + Energy at this geometry is : -644.675706 + Energy change from last geom. : 0.000000 + Norm of gradient : 0.000050 + Norm of step : 0.001306 + Updated trust radius : 0.002227 + Total Hessian index : 0 + + + + Center of mass dipole origin : 0.063790 -0.047887 -0.019140 + + Center of mass gauge origin : 0.063790 -0.047887 -0.019140 + + + .------------------------------------------------. + | Starting in Static Property Section (ABACUS) - | + `------------------------------------------------' + + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 + + + *************************************************************************** + ************************ FINAL RESULTS from ABACUS ************************ + *************************************************************************** + + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 + + + Molecular geometry (au) + ----------------------- + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + + + Molecular wave function and energy + ---------------------------------- + + Spin multiplicity 1 State number 1 Total charge 0 + + Total energy -644.6757062126 au (Hartrees) + -17542.51833258 eV + -1692595.8057 kJ/mol + + + Relativistic corrections + ------------------------ + + Darwin correction: 1.3145214255 au + Mass-velocity correction: -1.6513788685 au + + Total relativistic correction: -0.3368574429 au (0.0523%) + Non-relativistic + relativistic energy: -645.0125636555 au + + + + + Dipole moment + ------------- + + au Debye C m (/(10**-30) + 1.215593 3.089730 10.306231 + + + Dipole moment components + ------------------------ + + au Debye C m (/(10**-30) + + x -0.64040393 -1.62774433 -5.42957065 + y 0.52219581 1.32728926 4.42736041 + z -0.89155024 -2.26609453 -7.55887773 + + + Units: 1 a.u. = 2.54175 Debye + 1 a.u. = 8.47835 (10**-30) C m (SI) + + + + Max interatomic separation is 8.2417 Angstrom ( 15.5746 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.381339 + bond distance: C C 1.384118 + bond distance: C C 1.387875 + bond distance: C C 1.396055 + bond distance: C C 1.382543 + bond distance: C C 1.393626 + bond distance: C C 1.475838 + bond distance: C O 1.215858 + bond distance: C O 1.349829 + bond distance: C C 1.487455 + bond distance: C O 1.205144 + bond distance: O C 1.389488 + bond distance: O C 1.369689 + bond distance: H O 0.954721 + bond distance: H C 1.070587 + bond distance: H C 1.070536 + bond distance: H C 1.071569 + bond distance: H C 1.072357 + bond distance: H C 1.081458 + bond distance: H C 1.077862 + bond distance: H C 1.081749 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.327 + bond angle: C C H 120.675 + bond angle: C C H 117.998 + bond angle: C C C 120.050 + bond angle: C C H 121.412 + bond angle: C C H 118.538 + bond angle: C C C 119.516 + bond angle: C C H 120.021 + bond angle: C C H 120.463 + bond angle: C C C 120.079 + bond angle: C C H 119.642 + bond angle: C C H 120.279 + bond angle: C C H 109.059 + bond angle: C C H 109.751 + bond angle: C C H 110.040 + bond angle: H C H 110.156 + bond angle: H C H 107.784 + bond angle: H C H 110.021 + bond angle: C C C 118.144 + bond angle: C C C 116.005 + bond angle: C C C 125.851 + bond angle: C C C 120.882 + bond angle: C C O 116.258 + bond angle: C C O 122.776 + bond angle: C O H 112.242 + bond angle: C C O 123.673 + bond angle: C C O 116.150 + bond angle: O C O 120.175 + bond angle: C C O 126.967 + bond angle: C C O 110.691 + bond angle: O C O 122.327 + bond angle: C O C 123.298 + + + + + CPU time statistics for ABACUS + ------------------------------ + + + + + >>>> Total CPU time used in ABACUS: 0.30 seconds + >>>> Total wall time used in ABACUS: 0.33 seconds + + + .-------------------------------------------. + | End of Static Property Section (ABACUS) - | + `-------------------------------------------' + + + + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<< End of Optimization <<<<<<<<<<<<<<<<<<<< + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + Final geometry + -------------- + + C -2.4274311997 -3.0460447922 1.9901583915 + C -2.0978651043 -1.8248886970 -3.0739545455 + C -3.6185132146 -4.5506683144 0.2205914126 + C -3.4547925295 -3.9309697664 -2.3225847458 + C 3.6217704614 4.6631040077 -3.0113699714 + C -1.0573303971 -0.9084243971 1.2737093049 + C -0.9052878760 -0.3325963932 -1.2916382797 + O -0.0583268121 -0.0332689795 5.5631327992 + O 4.2930882637 0.3187025900 -1.8021299303 + O 1.3810220130 2.6515366417 2.6652583031 + C 0.1034834385 0.5516265023 3.3470870882 + C 2.8919066750 2.0543161865 -2.2613102228 + O 0.3161166221 1.8077510437 -2.1980903907 + H 2.1145104597 3.4947212632 4.0816034281 + H -2.5341564059 -3.4891347609 3.9612694684 + H -1.9487188111 -1.3072143575 -5.0239238958 + H -4.6604885428 -6.1821826720 0.8146936623 + H -4.3736926321 -5.0806152824 -3.7155953531 + H 2.9220307501 5.9797351463 -1.6137336464 + H 5.6494881896 4.7977988475 -3.1493310702 + H 2.7649379183 5.1420565300 -4.8044771228 + + + + Iter Energy Change GradNorm Index StepLen TrustRad #Rej + ------------------------------------------------------------------------------- + 0 -644.661204 0.000000 0.101007 0 0.499999* 0.500000 0 + 1 -644.672715 -0.011511 0.035151 0 0.600004 0.599999 0 + 2 -644.673934 -0.001219 0.037126 0 0.420002 0.420003 0 + 3 -644.674420 -0.000486 0.031770 0 0.294000* 0.294002 0 + 4 -644.675291 -0.000871 0.016712 0 0.294009 0.294000 0 + 5 -644.675381 -0.000090 0.015349 0 0.205805* 0.205806 0 + 6 -644.675494 -0.000113 0.010646 0 0.144063 0.144063 0 + 7 -644.675603 -0.000109 0.007821 0 0.100845 0.100844 0 + 8 -644.675675 -0.000072 0.002864 0 0.031202* 0.100845 1 + 9 -644.675689 -0.000014 0.001592 0 0.031202 0.031202 0 + 10 -644.675694 -0.000005 0.000666 0 0.032862* 0.037442 0 + 11 -644.675697 -0.000003 0.001121 0 0.039433* 0.039435 0 + 12 -644.675701 -0.000005 0.000709 0 0.047320 0.047320 0 + 13 -644.675704 -0.000003 0.000711 0 0.056780* 0.056784 0 + 14 -644.675706 -0.000002 0.000589 0 0.020761* 0.068136 0 + 15 -644.675706 0.000000 0.000323 0 0.007692* 0.014533 0 + 16 -644.675706 0.000000 0.000195 0 0.003741* 0.007692 1 + 17 -644.675706 0.000000 0.000112 0 0.002227* 0.003741 0 + 18 -644.675706 0.000000 0.000050 0 0.001306* 0.002227 0 + + *) Newton step taken. + + Max interatomic separation is 8.2417 Angstrom ( 15.5746 Bohr) + between atoms 20 and 17, "H " and "H ". + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C C 1.381339 + bond distance: C C 1.384118 + bond distance: C C 1.387875 + bond distance: C C 1.396055 + bond distance: C C 1.382543 + bond distance: C C 1.393626 + bond distance: C C 1.475838 + bond distance: C O 1.215858 + bond distance: C O 1.349829 + bond distance: C C 1.487455 + bond distance: C O 1.205144 + bond distance: O C 1.389488 + bond distance: O C 1.369689 + bond distance: H O 0.954721 + bond distance: H C 1.070587 + bond distance: H C 1.070536 + bond distance: H C 1.071569 + bond distance: H C 1.072357 + bond distance: H C 1.081458 + bond distance: H C 1.077862 + bond distance: H C 1.081749 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C C C 121.327 + bond angle: C C H 120.675 + bond angle: C C H 117.998 + bond angle: C C C 120.050 + bond angle: C C H 121.412 + bond angle: C C H 118.538 + bond angle: C C C 119.516 + bond angle: C C H 120.021 + bond angle: C C H 120.463 + bond angle: C C C 120.079 + bond angle: C C H 119.642 + bond angle: C C H 120.279 + bond angle: C C H 109.059 + bond angle: C C H 109.751 + bond angle: C C H 110.040 + bond angle: H C H 110.156 + bond angle: H C H 107.784 + bond angle: H C H 110.021 + bond angle: C C C 118.144 + bond angle: C C C 116.005 + bond angle: C C C 125.851 + bond angle: C C C 120.882 + bond angle: C C O 116.258 + bond angle: C C O 122.776 + bond angle: C O H 112.242 + bond angle: C C O 123.673 + bond angle: C C O 116.150 + bond angle: O C O 120.175 + bond angle: C C O 126.967 + bond angle: C C O 110.691 + bond angle: O C O 122.327 + bond angle: C O C 123.298 + + + + Geometry converged in 19 iterations! + + Energy at final geometry is : -644.675706 a.u. + Energy change during optimization : -0.014503 a.u. + -38.077 kJ/mol + + >>>> Total CPU time used in DALTON: 19 minutes 6 seconds + >>>> Total wall time used in DALTON: 20 minutes 40 seconds + + + Date and time (Linux) : Mon Jan 6 05:23:31 2014 + Host name : wn448 From e09ff7b2c7fe323596ab0514c2a819732eaec29e Mon Sep 17 00:00:00 2001 From: "Karol M. langner" Date: Mon, 6 Jan 2014 08:18:26 +0100 Subject: [PATCH 5/9] Add results for ORCA 2.9.1 --- README.md | 14 + kml-orca-2.9.1/b3lyp/aspirin.xyz | 23 + kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp | 3 + kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc | 7296 ++++++++++++++++++++ kml-orca-2.9.1/hf/aspirin.xyz | 23 + kml-orca-2.9.1/hf/aspirin_hf.inp | 3 + kml-orca-2.9.1/hf/aspirin_hf.inp.orc | 5925 ++++++++++++++++ 7 files changed, 13287 insertions(+) create mode 100644 kml-orca-2.9.1/b3lyp/aspirin.xyz create mode 100644 kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp create mode 100644 kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc create mode 100644 kml-orca-2.9.1/hf/aspirin.xyz create mode 100644 kml-orca-2.9.1/hf/aspirin_hf.inp create mode 100644 kml-orca-2.9.1/hf/aspirin_hf.inp.orc diff --git a/README.md b/README.md index 6c6fc22..16a3f88 100644 --- a/README.md +++ b/README.md @@ -88,6 +88,13 @@ Karol Langner's results + + + + + + +
-0.3536105 0.07435040
Orca 2.9.11963.17-644.67570604-0.3536220.074344
### B3LYP @@ -117,6 +124,13 @@ Karol Langner's results -0.2605703 -0.06439253 + +Orca 2.9.126 +83.25 +-648.49562135 +-0.260530 +-0.064412 + MY NAME HERE's results diff --git a/kml-orca-2.9.1/b3lyp/aspirin.xyz b/kml-orca-2.9.1/b3lyp/aspirin.xyz new file mode 100644 index 0000000..13a83fb --- /dev/null +++ b/kml-orca-2.9.1/b3lyp/aspirin.xyz @@ -0,0 +1,23 @@ +21 + +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +O -1.36167 0.82832 -0.65825 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 \ No newline at end of file diff --git a/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp new file mode 100644 index 0000000..d06ab9c --- /dev/null +++ b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp @@ -0,0 +1,3 @@ +! rks b3lyp/g 6-31g opt + +* xyzfile 0 1 aspirin.xyz * \ No newline at end of file diff --git a/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc new file mode 100644 index 0000000..4f9bac1 --- /dev/null +++ b/kml-orca-2.9.1/b3lyp/aspirin_b3lyp.inp.orc @@ -0,0 +1,7296 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ###################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Bioinorganic Chemistry # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ###################################################### + + + Program Version 2.9.1 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX + Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods + Simone Kossmann : Meta GGA functionals, improved MP2 methods + Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CI + Christoph Riplinger : Improved optimizer, TS searches, QM/MM + Barbara Sandhoefer : DKH, picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF and multireference perturbation theory + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several collegues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme : VdW corrections, initial TS optimization + and many helpful discussions + Ed Valeev : LibInt (2-el integral package), F12 methods + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + +Your calculation utilizes the basis: 6-31G +Cite in your paper: +H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. + Pople, J. Chem. Phys. 62, 2921 (1975). +Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, + D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. + (accepted, 1998) +Note: He and Ne are unpublished basis sets taken from the Gaussian program + + + +***************************************** +The coordinations will be read from file: aspirin.xyz +***************************************** + + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + +WARNING: Gradients are needed + ===> : forcing at least TightSCF + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.inp +| 1> ! rks b3lyp/g 6-31g opt +| 2> +| 3> * xyzfile 0 1 aspirin.xyz ** ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Redundant Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Small eigenvalue found = 1.141e-02 +Small eigenvalue found = 1.718e-02 +The first mode is .... 36 +The number of degrees of freedom .... 57 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.606025 + 2. B(C 3,C 2) 1.3933 0.617358 + 3. B(C 3,C 1) 1.3936 0.616603 + 4. B(C 5,C 0) 1.4051 0.591045 + 5. B(C 6,C 5) 1.4013 0.599360 + 6. B(C 6,C 1) 1.4006 0.601017 + 7. B(C 10,C 5) 1.4850 0.440740 + 8. B(C 10,O 9) 1.3438 0.663063 + 9. B(C 10,O 7) 1.2189 1.049304 + 10. B(C 11,O 8) 1.2241 1.029502 + 11. B(C 11,C 4) 1.4993 0.418150 + 12. B(O 12,C 11) 1.3900 0.559592 + 13. B(O 12,C 6) 1.3969 0.545512 + 14. B(H 13,O 9) 0.9806 0.482016 + 15. B(H 14,C 0) 1.0893 0.361000 + 16. B(H 15,C 1) 1.0865 0.364742 + 17. B(H 16,C 2) 1.0875 0.363477 + 18. B(H 17,C 3) 1.0871 0.363915 + 19. B(H 18,C 4) 1.0929 0.356274 + 20. B(H 19,C 4) 1.0945 0.354162 + 21. B(H 20,C 4) 1.0924 0.356901 + 22. A(C 5,C 0,H 14) 120.1951 0.350215 + 23. A(C 2,C 0,C 5) 120.8334 0.428594 + 24. A(C 2,C 0,H 14) 118.9714 0.351699 + 25. A(C 3,C 1,C 6) 119.9059 0.431220 + 26. A(C 6,C 1,H 15) 120.2616 0.351819 + 27. A(C 3,C 1,H 15) 119.8309 0.353346 + 28. A(C 3,C 2,H 16) 120.0625 0.353212 + 29. A(C 0,C 2,H 16) 119.8610 0.352106 + 30. A(C 0,C 2,C 3) 120.0764 0.431958 + 31. A(C 1,C 3,H 17) 120.0596 0.353210 + 32. A(C 1,C 3,C 2) 119.8955 0.433304 + 33. A(C 2,C 3,H 17) 120.0447 0.353284 + 34. A(H 18,C 4,H 20) 110.6839 0.289946 + 35. A(C 11,C 4,H 20) 109.8520 0.329913 + 36. A(H 18,C 4,H 19) 108.4653 0.289596 + 37. A(C 11,C 4,H 19) 109.2973 0.329493 + 38. A(H 19,C 4,H 20) 108.6176 0.289676 + 39. A(C 11,C 4,H 18) 109.8880 0.329817 + 40. A(C 0,C 5,C 10) 116.5242 0.404977 + 41. A(C 0,C 5,C 6) 118.2971 0.427745 + 42. A(C 6,C 5,C 10) 125.1773 0.405978 + 43. A(C 5,C 6,O 12) 122.6968 0.418917 + 44. A(C 1,C 6,O 12) 116.2790 0.419123 + 45. A(C 1,C 6,C 5) 120.9736 0.429030 + 46. A(C 10,O 9,H 13) 103.1438 0.369568 + 47. A(O 7,C 10,O 9) 119.9950 0.477192 + 48. A(C 5,C 10,O 9) 114.9806 0.410639 + 49. A(C 5,C 10,O 7) 125.0199 0.445853 + 50. A(C 4,C 11,O 12) 108.7588 0.394858 + 51. A(C 4,C 11,O 8) 124.3447 0.440111 + 52. A(O 8,C 11,O 12) 126.8950 0.460960 + 53. A(C 6,O 12,C 11) 112.5226 0.411157 + 54. D(C 3,C 2,C 0,H 14) 179.6708 0.025346 + 55. D(H 16,C 2,C 0,C 5) 179.8946 0.025346 + 56. D(H 16,C 2,C 0,H 14) -0.2494 0.025346 + 57. D(C 3,C 2,C 0,C 5) -0.1851 0.025346 + 58. D(H 17,C 3,C 1,C 6) -179.3606 0.026291 + 59. D(C 1,C 3,C 2,H 16) -179.7545 0.026360 + 60. D(C 2,C 3,C 1,C 6) 0.4889 0.026291 + 61. D(H 17,C 3,C 2,H 16) 0.0951 0.026360 + 62. D(H 17,C 3,C 2,C 0) -179.8251 0.026360 + 63. D(C 2,C 3,C 1,H 15) -179.9829 0.026291 + 64. D(H 17,C 3,C 1,H 15) 0.1676 0.026291 + 65. D(C 1,C 3,C 2,C 0) 0.3254 0.026360 + 66. D(C 6,C 5,C 0,H 14) 179.3884 0.024045 + 67. D(C 10,C 5,C 0,C 2) 178.8366 0.024045 + 68. D(C 6,C 5,C 0,C 2) -0.7574 0.024045 + 69. D(C 10,C 5,C 0,H 14) -1.0177 0.024045 + 70. D(O 12,C 6,C 5,C 10) -0.6580 0.024762 + 71. D(C 1,C 6,C 5,C 10) -177.9733 0.024762 + 72. D(C 1,C 6,C 5,C 0) 1.5823 0.024762 + 73. D(O 12,C 6,C 1,H 15) 1.5268 0.024906 + 74. D(O 12,C 6,C 1,C 3) -178.9471 0.024906 + 75. D(O 12,C 6,C 5,C 0) 178.8976 0.024762 + 76. D(C 5,C 6,C 1,H 15) 179.0072 0.024906 + 77. D(C 5,C 6,C 1,C 3) -1.4666 0.024906 + 78. D(O 7,C 10,O 9,H 13) 0.5890 0.032601 + 79. D(C 5,C 10,O 9,H 13) 179.8629 0.032601 + 80. D(O 9,C 10,C 5,C 6) 3.2840 0.013253 + 81. D(O 9,C 10,C 5,C 0) -176.2786 0.013253 + 82. D(O 7,C 10,C 5,C 6) -177.4838 0.013253 + 83. D(O 7,C 10,C 5,C 0) 2.9536 0.013253 + 84. D(O 8,C 11,C 4,H 18) -120.5464 0.012933 + 85. D(O 12,C 11,C 4,H 20) -62.1225 0.012933 + 86. D(O 12,C 11,C 4,H 19) 178.7967 0.012933 + 87. D(O 12,C 11,C 4,H 18) 59.8802 0.012933 + 88. D(O 8,C 11,C 4,H 20) 117.4510 0.012933 + 89. D(O 8,C 11,C 4,H 19) -1.6299 0.012933 + 90. D(C 6,O 12,C 11,O 8) 2.8520 0.022686 + 91. D(C 6,O 12,C 11,C 4) -177.5884 0.022686 + 92. D(C 11,O 12,C 6,C 5) 86.3237 0.021507 + 93. D(C 11,O 12,C 6,C 1) -96.2434 0.021507 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 93 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.056390 -0.165430 0.397270 + C 0.688900 2.028540 -0.648160 + C 2.740710 1.023270 0.125330 + C 2.057340 2.117820 -0.400160 + C -3.593960 1.032090 0.045890 + C 0.677380 -0.275070 0.150970 + C 0.002740 0.842340 -0.358870 + O 0.632930 -2.545260 0.933600 + O -1.764520 1.432520 1.565710 + O -1.248940 -1.684110 0.129750 + C 0.052780 -1.588810 0.449580 + C -2.151990 1.128410 0.445130 + O -1.361670 0.828320 -0.658250 + H -1.476520 -2.601110 0.392320 + H 2.609480 -1.011730 0.802840 + H 0.157080 2.882660 -1.058230 + H 3.807770 1.091260 0.323640 + H 2.590440 3.040810 -0.614050 + H -3.816400 0.020490 -0.302870 + H -4.224800 1.245910 0.914400 + H -3.812960 1.765760 -0.733320 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.886014 -0.312617 0.750732 + 1 C 6.0000 0 12.011 1.301832 3.833385 -1.224845 + 2 C 6.0000 0 12.011 5.179191 1.933700 0.236839 + 3 C 6.0000 0 12.011 3.887809 4.002100 -0.756193 + 4 C 6.0000 0 12.011 -6.791600 1.950367 0.086720 + 5 C 6.0000 0 12.011 1.280063 -0.519807 0.285292 + 6 C 6.0000 0 12.011 0.005178 1.591792 -0.678166 + 7 O 8.0000 0 15.999 1.196064 -4.809844 1.764248 + 8 O 8.0000 0 15.999 -3.334460 2.707070 2.958763 + 9 O 8.0000 0 15.999 -2.360155 -3.182507 0.245192 + 10 C 6.0000 0 12.011 0.099740 -3.002416 0.849583 + 11 C 6.0000 0 12.011 -4.066672 2.132386 0.841174 + 12 O 8.0000 0 15.999 -2.573183 1.565298 -1.243912 + 13 H 1.0000 0 1.008 -2.790218 -4.915386 0.741377 + 14 H 1.0000 0 1.008 4.931203 -1.911893 1.517148 + 15 H 1.0000 0 1.008 0.296838 5.447438 -1.999765 + 16 H 1.0000 0 1.008 7.195642 2.062183 0.611591 + 17 H 1.0000 0 1.008 4.895222 5.746298 -1.160386 + 18 H 1.0000 0 1.008 -7.211951 0.038720 -0.572341 + 19 H 1.0000 0 1.008 -7.983715 2.354429 1.727966 + 20 H 1.0000 0 1.008 -7.205450 3.336803 -1.385774 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788630 0.000 0.000 + C 1 2 0 1.398304 59.885 0.000 + C 3 1 2 1.393260 120.076 359.837 + C 2 1 3 4.451686 103.723 195.319 + C 1 2 3 1.405117 60.949 179.978 + C 2 1 3 1.400562 59.766 180.816 + O 6 1 2 2.401718 91.994 180.042 + O 5 2 1 2.411856 48.035 63.797 + O 8 6 1 2.220178 62.035 183.121 + C 8 6 1 1.218871 30.422 182.644 + C 9 5 2 1.224057 30.882 339.065 + O 12 9 5 1.390003 126.895 179.495 + H 10 8 6 0.980625 74.755 180.134 + H 1 2 3 1.089321 178.847 352.755 + H 2 1 3 1.086513 179.842 80.621 + H 3 1 2 1.087459 119.861 179.917 + H 4 3 1 1.087132 120.045 180.175 + H 5 2 1 1.092908 110.686 310.695 + H 5 2 1 1.094526 129.382 89.110 + H 5 2 1 1.092429 86.063 200.057 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.269747 0.000 0.000 + C 1 2 0 2.642411 59.885 0.000 + C 3 1 2 2.632880 120.076 359.837 + C 2 1 3 8.412467 103.723 195.319 + C 1 2 3 2.655286 60.949 179.978 + C 2 1 3 2.646679 59.766 180.816 + O 6 1 2 4.538589 91.994 180.042 + O 5 2 1 4.557747 48.035 63.797 + O 8 6 1 4.195528 62.035 183.121 + C 8 6 1 2.303332 30.422 182.644 + C 9 5 2 2.313132 30.882 339.065 + O 12 9 5 2.626724 126.895 179.495 + H 10 8 6 1.853112 74.755 180.134 + H 1 2 3 2.058518 178.847 352.755 + H 2 1 3 2.053212 179.842 80.621 + H 3 1 2 2.054999 119.861 179.917 + H 4 3 1 2.054381 120.045 180.175 + H 5 2 1 2.065297 110.686 310.695 + H 5 2 1 2.068355 129.382 89.110 + H 5 2 1 2.064391 86.063 200.057 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.002 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 782.6611615805 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.374e-04 +Time for diagonalization ... 0.028 sec +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.033 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25848 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25848 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.68 (62.56%) +Average number of basis functions per batch ... 89.64 (67.40%) +Average number of large shells per batch ... 36.34 (71.71%) +Average number of large basis fcns per batch ... 65.84 (73.45%) +Maximum spatial batch extension ... 17.55, 19.49, 25.60 au +Average spatial batch extension ... 3.29, 3.47, 3.93 au + +Time for grid setup = 0.861 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 1.5 sec) + promolecular density results + # of electrons = 93.995068301 + EX = -81.421450878 + EC = -3.253784450 + EX+EC = -84.675235328 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.9 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.0746690315 0.000000000000 0.11258421 0.00490721 0.2714410 0.7000 + 1 -648.2766903208 -0.202021289353 0.06154757 0.00283872 0.0973933 0.7000 + ***Turning on DIIS*** + 2 -648.3423118860 -0.065621565164 0.06434474 0.00376909 0.0420455 0.0000 + 3 -648.4645945265 -0.122282640490 0.03888905 0.00187961 0.0546861 0.0000 + 4 -648.4836127948 -0.019018268375 0.01264351 0.00067916 0.0211082 0.0000 + 5 -648.4863925098 -0.002779714992 0.00327727 0.00019944 0.0035296 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -648.48648372 -0.0000912150 0.000392 0.000392 0.001529 0.000064 + *** Restarting incremental Fock matrix formation *** + 7 -648.48649725 -0.0000135281 0.000148 0.000721 0.000695 0.000032 + 8 -648.48649736 -0.0000001114 0.000157 0.000287 0.000375 0.000016 + 9 -648.48649831 -0.0000009425 0.000111 0.000254 0.000336 0.000010 + 10 -648.48649821 0.0000000924 0.000122 0.000137 0.000217 0.000006 + 11 -648.48649844 -0.0000002256 0.000016 0.000043 0.000086 0.000003 + 12 -648.48649842 0.0000000156 0.000024 0.000026 0.000051 0.000002 + 13 -648.48649845 -0.0000000270 0.000005 0.000016 0.000023 0.000001 + 14 -648.48649845 0.0000000007 0.000010 0.000011 0.000016 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97468 ( 1.4 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97468 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4641 +Average number of shells per batch ... 45.97 (56.75%) +Average number of basis functions per batch ... 81.64 (61.38%) +Average number of large shells per batch ... 32.33 (70.32%) +Average number of large basis fcns per batch ... 58.81 (72.03%) +Maximum spatial batch extension ... 18.32, 19.16, 21.17 au +Average spatial batch extension ... 2.30, 2.39, 2.56 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... -0.000024359 +Integrated number of electrons ... 93.999997540 +Previous integrated no of electrons ... 94.000873294 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -648.48652281 Eh -17646.21540 eV + +Components: +Nuclear Repulsion : 782.66116158 Eh 21297.29294 eV +Electronic Energy : -1431.14768439 Eh -38943.50834 eV + +One Electron Energy: -2436.35794682 Eh -66296.67019 eV +Two Electron Energy: 1005.21026243 Eh 27353.16185 eV + +Virial components: +Potential Energy : -1293.65111607 Eh -35202.03651 eV +Kinetic Energy : 645.16459326 Eh 17555.82110 eV +Virial Ratio : 2.00514896 + + +DFT components: +N(Alpha) : 46.999998770058 electrons +N(Beta) : 46.999998770058 electrons +N(Total) : 93.999997540116 electrons +E(X) : -65.540267517018 Eh +E(C) : -4.180973344773 Eh +E(XC) : -69.721240861791 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0006e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9162e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1843e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 9.6204e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0797e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -19.207992 -522.6760 + 1 2.0000 -19.204671 -522.5857 + 2 2.0000 -19.154170 -521.2115 + 3 2.0000 -19.150478 -521.1110 + 4 2.0000 -10.339365 -281.3484 + 5 2.0000 -10.335772 -281.2507 + 6 2.0000 -10.273404 -279.5535 + 7 2.0000 -10.225054 -278.2379 + 8 2.0000 -10.212103 -277.8854 + 9 2.0000 -10.211101 -277.8582 + 10 2.0000 -10.208726 -277.7936 + 11 2.0000 -10.205296 -277.7002 + 12 2.0000 -10.193345 -277.3750 + 13 2.0000 -1.145806 -31.1790 + 14 2.0000 -1.129932 -30.7470 + 15 2.0000 -1.049673 -28.5630 + 16 2.0000 -1.041303 -28.3353 + 17 2.0000 -0.883530 -24.0421 + 18 2.0000 -0.794044 -21.6070 + 19 2.0000 -0.784848 -21.3568 + 20 2.0000 -0.748229 -20.3603 + 21 2.0000 -0.683649 -18.6030 + 22 2.0000 -0.648605 -17.6495 + 23 2.0000 -0.614279 -16.7154 + 24 2.0000 -0.591145 -16.0859 + 25 2.0000 -0.533129 -14.5072 + 26 2.0000 -0.513455 -13.9718 + 27 2.0000 -0.497708 -13.5433 + 28 2.0000 -0.493178 -13.4201 + 29 2.0000 -0.480050 -13.0628 + 30 2.0000 -0.475726 -12.9452 + 31 2.0000 -0.465731 -12.6732 + 32 2.0000 -0.460927 -12.5425 + 33 2.0000 -0.451852 -12.2955 + 34 2.0000 -0.413695 -11.2572 + 35 2.0000 -0.410517 -11.1707 + 36 2.0000 -0.407047 -11.0763 + 37 2.0000 -0.396367 -10.7857 + 38 2.0000 -0.382386 -10.4053 + 39 2.0000 -0.372234 -10.1290 + 40 2.0000 -0.368636 -10.0311 + 41 2.0000 -0.327505 -8.9119 + 42 2.0000 -0.315834 -8.5943 + 43 2.0000 -0.290921 -7.9164 + 44 2.0000 -0.284126 -7.7315 + 45 2.0000 -0.275572 -7.4987 + 46 2.0000 -0.265601 -7.2274 + 47 0.0000 -0.060157 -1.6370 + 48 0.0000 -0.019596 -0.5332 + 49 0.0000 -0.008613 -0.2344 + 50 0.0000 0.043257 1.1771 + 51 0.0000 0.063861 1.7378 + 52 0.0000 0.084908 2.3105 + 53 0.0000 0.110351 3.0028 + 54 0.0000 0.131852 3.5879 + 55 0.0000 0.138753 3.7756 + 56 0.0000 0.151095 4.1115 + 57 0.0000 0.159743 4.3468 + 58 0.0000 0.167300 4.5525 + 59 0.0000 0.175140 4.7658 + 60 0.0000 0.185771 5.0551 + 61 0.0000 0.217967 5.9312 + 62 0.0000 0.234145 6.3714 + 63 0.0000 0.242914 6.6100 + 64 0.0000 0.261651 7.1199 + 65 0.0000 0.284467 7.7407 + 66 0.0000 0.316404 8.6098 + 67 0.0000 0.319641 8.6979 + 68 0.0000 0.346362 9.4250 + 69 0.0000 0.362176 9.8553 + 70 0.0000 0.393393 10.7048 + 71 0.0000 0.491272 13.3682 + 72 0.0000 0.498525 13.5655 + 73 0.0000 0.508308 13.8318 + 74 0.0000 0.531521 14.4634 + 75 0.0000 0.539472 14.6798 + 76 0.0000 0.550752 14.9867 + 77 0.0000 0.564739 15.3673 + 78 0.0000 0.577808 15.7230 + 79 0.0000 0.582754 15.8575 + 80 0.0000 0.589059 16.0291 + 81 0.0000 0.600970 16.3532 + 82 0.0000 0.612404 16.6644 + 83 0.0000 0.621338 16.9075 + 84 0.0000 0.628884 17.1128 + 85 0.0000 0.632616 17.2143 + 86 0.0000 0.645112 17.5544 + 87 0.0000 0.650357 17.6971 + 88 0.0000 0.662567 18.0294 + 89 0.0000 0.682202 18.5636 + 90 0.0000 0.690414 18.7871 + 91 0.0000 0.733113 19.9490 + 92 0.0000 0.757763 20.6198 + 93 0.0000 0.783070 21.3084 + 94 0.0000 0.802689 21.8423 + 95 0.0000 0.814046 22.1513 + 96 0.0000 0.823019 22.3955 + 97 0.0000 0.848948 23.1010 + 98 0.0000 0.853736 23.2313 + 99 0.0000 0.877686 23.8830 + 100 0.0000 0.887972 24.1629 + 101 0.0000 0.902422 24.5561 + 102 0.0000 0.924445 25.1554 + 103 0.0000 0.931274 25.3413 + 104 0.0000 0.947241 25.7757 + 105 0.0000 0.951578 25.8938 + 106 0.0000 0.961858 26.1735 + 107 0.0000 0.978424 26.6243 + 108 0.0000 0.978901 26.6372 + 109 0.0000 0.995637 27.0927 + 110 0.0000 1.022085 27.8123 + 111 0.0000 1.035014 28.1642 + 112 0.0000 1.050019 28.5725 + 113 0.0000 1.082128 29.4462 + 114 0.0000 1.109868 30.2010 + 115 0.0000 1.121169 30.5086 + 116 0.0000 1.130582 30.7647 + 117 0.0000 1.174025 31.9468 + 118 0.0000 1.202365 32.7180 + 119 0.0000 1.209619 32.9154 + 120 0.0000 1.248007 33.9600 + 121 0.0000 1.289414 35.0867 + 122 0.0000 1.327849 36.1326 + 123 0.0000 1.411711 38.4146 + 124 0.0000 1.439872 39.1809 + 125 0.0000 1.461572 39.7714 + 126 0.0000 1.486573 40.4517 + 127 0.0000 1.572736 42.7963 + 128 0.0000 1.777533 48.3691 + 129 0.0000 1.817692 49.4619 + 130 0.0000 1.911157 52.0052 + 131 0.0000 2.083404 56.6923 + 132 0.0000 2.116591 57.5954 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.160582 + 1 C : -0.099409 + 2 C : -0.118905 + 3 C : -0.116045 + 4 C : -0.456642 + 5 C : 0.129938 + 6 C : 0.226087 + 7 O : -0.395225 + 8 O : -0.390898 + 9 O : -0.537410 + 10 C : 0.400118 + 11 C : 0.501756 + 12 O : -0.512621 + 13 H : 0.386135 + 14 H : 0.178225 + 15 H : 0.146287 + 16 H : 0.142633 + 17 H : 0.143289 + 18 H : 0.185615 + 19 H : 0.172682 + 20 H : 0.174973 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.228483 s : 3.228483 + pz : 0.957832 p : 2.932099 + px : 0.971577 + py : 1.002689 + 1 C s : 3.194758 s : 3.194758 + pz : 1.010743 p : 2.904651 + px : 0.935485 + py : 0.958423 + 2 C s : 3.198933 s : 3.198933 + pz : 0.988317 p : 2.919973 + px : 1.011198 + py : 0.920458 + 3 C s : 3.202512 s : 3.202512 + pz : 0.961223 p : 2.913533 + px : 0.952384 + py : 0.999926 + 4 C s : 3.340164 s : 3.340164 + pz : 1.086083 p : 3.116478 + px : 0.930559 + py : 1.099835 + 5 C s : 3.140342 s : 3.140342 + pz : 1.021465 p : 2.729720 + px : 0.861243 + py : 0.847012 + 6 C s : 3.143166 s : 3.143166 + pz : 0.975839 p : 2.630746 + px : 0.636403 + py : 1.018504 + 7 O s : 3.930728 s : 3.930728 + pz : 1.402253 p : 4.464497 + px : 1.628693 + py : 1.433552 + 8 O s : 3.950862 s : 3.950862 + pz : 1.336884 p : 4.440036 + px : 1.719003 + py : 1.384150 + 9 O s : 3.924535 s : 3.924535 + pz : 1.763899 p : 4.612875 + px : 1.391951 + py : 1.457026 + 10 C s : 2.950837 s : 2.950837 + pz : 0.849520 p : 2.649045 + px : 0.781593 + py : 1.017932 + 11 C s : 3.009784 s : 3.009784 + pz : 0.735562 p : 2.488461 + px : 0.937753 + py : 0.815145 + 12 O s : 3.951216 s : 3.951216 + pz : 1.544254 p : 4.561405 + px : 1.270060 + py : 1.747091 + 13 H s : 0.613865 s : 0.613865 + 14 H s : 0.821775 s : 0.821775 + 15 H s : 0.853713 s : 0.853713 + 16 H s : 0.857367 s : 0.857367 + 17 H s : 0.856711 s : 0.856711 + 18 H s : 0.814385 s : 0.814385 + 19 H s : 0.827318 s : 0.827318 + 20 H s : 0.825027 s : 0.825027 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070505 + 1 C : -0.120007 + 2 C : -0.114597 + 3 C : -0.086927 + 4 C : -0.344927 + 5 C : -0.082740 + 6 C : 0.132978 + 7 O : -0.286981 + 8 O : -0.263089 + 9 O : -0.308043 + 10 C : 0.236300 + 11 C : 0.264465 + 12 O : -0.207226 + 13 H : 0.303313 + 14 H : 0.143698 + 15 H : 0.132966 + 16 H : 0.125480 + 17 H : 0.125708 + 18 H : 0.145627 + 19 H : 0.133916 + 20 H : 0.140589 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.944460 s : 2.944460 + pz : 0.972820 p : 3.126046 + px : 1.064112 + py : 1.089114 + 1 C s : 2.946211 s : 2.946211 + pz : 1.024527 p : 3.173795 + px : 1.082334 + py : 1.066934 + 2 C s : 2.941091 s : 2.941091 + pz : 1.010638 p : 3.173506 + px : 1.094394 + py : 1.068474 + 3 C s : 2.943870 s : 2.943870 + pz : 0.980153 p : 3.143057 + px : 1.078983 + py : 1.083921 + 4 C s : 2.996521 s : 2.996521 + pz : 1.145122 p : 3.348407 + px : 1.058182 + py : 1.145103 + 5 C s : 2.914282 s : 2.914282 + pz : 1.049665 p : 3.168458 + px : 1.078042 + py : 1.040751 + 6 C s : 2.895908 s : 2.895908 + pz : 1.001958 p : 2.971114 + px : 0.873696 + py : 1.095460 + 7 O s : 3.626259 s : 3.626259 + pz : 1.430491 p : 4.660723 + px : 1.704258 + py : 1.525974 + 8 O s : 3.635446 s : 3.635446 + pz : 1.449018 p : 4.627643 + px : 1.779505 + py : 1.399120 + 9 O s : 3.586650 s : 3.586650 + pz : 1.769693 p : 4.721392 + px : 1.452346 + py : 1.499353 + 10 C s : 2.889417 s : 2.889417 + pz : 0.879238 p : 2.874283 + px : 0.938483 + py : 1.056561 + 11 C s : 2.911801 s : 2.911801 + pz : 0.970912 p : 2.823735 + px : 1.018427 + py : 0.834396 + 12 O s : 3.546785 s : 3.546785 + pz : 1.589478 p : 4.660441 + px : 1.309060 + py : 1.761902 + 13 H s : 0.696687 s : 0.696687 + 14 H s : 0.856302 s : 0.856302 + 15 H s : 0.867034 s : 0.867034 + 16 H s : 0.874520 s : 0.874520 + 17 H s : 0.874292 s : 0.874292 + 18 H s : 0.854373 s : 0.854373 + 19 H s : 0.866084 s : 0.866084 + 20 H s : 0.859411 s : 0.859411 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1606 6.0000 -0.1606 3.8912 3.8912 -0.0000 + 1 C 6.0994 6.0000 -0.0994 3.8579 3.8579 -0.0000 + 2 C 6.1189 6.0000 -0.1189 3.8675 3.8675 -0.0000 + 3 C 6.1160 6.0000 -0.1160 3.8896 3.8896 -0.0000 + 4 C 6.4566 6.0000 -0.4566 3.7308 3.7308 -0.0000 + 5 C 5.8701 6.0000 0.1299 3.6839 3.6839 -0.0000 + 6 C 5.7739 6.0000 0.2261 3.7821 3.7821 -0.0000 + 7 O 8.3952 8.0000 -0.3952 2.0548 2.0548 -0.0000 + 8 O 8.3909 8.0000 -0.3909 2.0433 2.0433 0.0000 + 9 O 8.5374 8.0000 -0.5374 1.8316 1.8316 -0.0000 + 10 C 5.5999 6.0000 0.4001 3.8824 3.8824 -0.0000 + 11 C 5.4982 6.0000 0.5018 3.8022 3.8022 -0.0000 + 12 O 8.5126 8.0000 -0.5126 1.7955 1.7955 -0.0000 + 13 H 0.6139 1.0000 0.3861 0.8422 0.8422 -0.0000 + 14 H 0.8218 1.0000 0.1782 0.9417 0.9417 -0.0000 + 15 H 0.8537 1.0000 0.1463 0.9427 0.9427 -0.0000 + 16 H 0.8574 1.0000 0.1426 0.9417 0.9417 -0.0000 + 17 H 0.8567 1.0000 0.1433 0.9408 0.9408 -0.0000 + 18 H 0.8144 1.0000 0.1856 0.9336 0.9336 0.0000 + 19 H 0.8273 1.0000 0.1727 0.9359 0.9359 -0.0000 + 20 H 0.8250 1.0000 0.1750 0.9335 0.9335 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4363 B( 0-C , 5-C ) : 1.3716 B( 0-C , 14-H ) : 0.9128 +B( 1-C , 3-C ) : 1.4308 B( 1-C , 6-C ) : 1.4122 B( 1-C , 15-H ) : 0.9233 +B( 2-C , 3-C ) : 1.4274 B( 2-C , 16-H ) : 0.9306 B( 3-C , 17-H ) : 0.9275 +B( 4-C , 11-C ) : 0.9471 B( 4-C , 18-H ) : 0.9295 B( 4-C , 19-H ) : 0.9439 +B( 4-C , 20-H ) : 0.9319 B( 5-C , 6-C ) : 1.3290 B( 5-C , 10-C ) : 0.9203 +B( 6-C , 12-O ) : 0.8237 B( 7-O , 10-C ) : 1.8823 B( 8-O , 11-C ) : 1.9140 +B( 9-O , 10-C ) : 1.0003 B( 9-O , 13-H ) : 0.7762 B( 11-C , 12-O ) : 0.8963 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 31 sec + +Total time .... 91.657 sec +Sum of individual times .... 94.279 sec (102.9%) + +Fock matrix formation .... 87.790 sec ( 95.8%) + Coulomb formation .... 79.225 sec ( 90.2% of F) + XC integration .... 8.525 sec ( 9.7% of F) + Basis function eval. .... 3.913 sec ( 45.9% of XC) + Density eval. .... 1.818 sec ( 21.3% of XC) + XC-Functional eval. .... 0.807 sec ( 9.5% of XC) + XC-Potential eval. .... 1.661 sec ( 19.5% of XC) +Diagonalization .... 0.062 sec ( 0.1%) +Density matrix formation .... 0.010 sec ( 0.0%) +Population analysis .... 0.033 sec ( 0.0%) +Initial guess .... 1.882 sec ( 2.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.029 sec ( 0.0%) +SOSCF solution .... 0.070 sec ( 0.1%) +Grid generation .... 4.404 sec ( 4.8%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.486522811423 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.009208387 -0.004358958 -0.000165756 + 2 C : 0.000421690 0.000323749 -0.000946480 + 3 C : -0.004026316 0.006397377 -0.003307884 + 4 C : -0.001065263 -0.004137397 0.001644522 + 5 C : 0.005118293 -0.001386896 -0.007841862 + 6 C : -0.001944858 0.008135817 -0.003020692 + 7 C : -0.022808813 -0.008760014 0.013534664 + 8 O : -0.021436438 0.025407297 -0.014284002 + 9 O : -0.014170983 0.000760257 0.000639511 + 10 O : 0.023853332 0.007410426 0.002257695 + 11 C : -0.013219130 -0.037171763 0.009130263 + 12 C : 0.039779235 0.001166398 0.000813146 + 13 O : -0.004109041 -0.003325195 -0.011308682 + 14 H : 0.012733182 0.003592742 0.002244095 + 15 H : 0.006178087 -0.000489158 0.001590972 + 16 H : 0.002041701 0.003571715 -0.000938995 + 17 H : 0.002025549 0.000698358 0.000102202 + 18 H : 0.001327105 0.000975437 0.000118590 + 19 H : -0.000525250 -0.001200781 0.004552909 + 20 H : -0.002062666 -0.000315478 0.001232565 + 21 H : 0.001207273 0.002690721 0.004039828 + +Norm of the cartesian gradient ... 0.083440837 +RMS gradient ... 0.010512557 +MAX gradient ... 0.039779235 + +------- +TIMINGS +------- + +Total SCF gradient time ... 48.233 sec + +One electron gradient .... 0.305 sec ( 0.6%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.851 sec ( 74.3%) +XC gradient .... 11.452 sec ( 23.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.486522811 Eh +Current gradient norm .... 0.083440837 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.977749021 +Lowest eigenvalues of augmented Hessian: + -0.012818317 0.012933714 0.013360904 0.015495543 0.019280371 +Length of the computed step .... 0.214552094 +The final length of the internal step .... 0.214552094 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0222480158 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1215259720 RMS(Int)= 1.1264673094 + Iter 1: RMS(Cart)= 0.0075656804 RMS(Int)= 0.0030891075 + Iter 2: RMS(Cart)= 0.0006305105 RMS(Int)= 0.0002123818 + Iter 3: RMS(Cart)= 0.0000864676 RMS(Int)= 0.0000315333 + Iter 4: RMS(Cart)= 0.0000072334 RMS(Int)= 0.0000031828 + Iter 5: RMS(Cart)= 0.0000009430 RMS(Int)= 0.0000003504 + Iter 6: RMS(Cart)= 0.0000000832 RMS(Int)= 0.0000000429 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + RMS gradient 0.00842453 0.00010000 NO + MAX gradient 0.03957500 0.00030000 NO + RMS step 0.02224802 0.00200000 NO + MAX step 0.09334274 0.00400000 NO + .................................................... + Max(Bonds) 0.0292 Max(Angles) 5.35 + Max(Dihed) 3.94 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.003618 -0.0031 1.3952 + 2. B(C 3,C 2) 1.3933 -0.005834 0.0049 1.3982 + 3. B(C 3,C 1) 1.3936 -0.003417 0.0029 1.3965 + 4. B(C 5,C 0) 1.4051 -0.001383 0.0012 1.4063 + 5. B(C 6,C 5) 1.4013 -0.006292 0.0054 1.4067 + 6. B(C 6,C 1) 1.4006 0.004050 -0.0035 1.3971 + 7. B(C 10,C 5) 1.4850 -0.000270 0.0003 1.4853 + 8. B(C 10,O 9) 1.3438 -0.037293 0.0292 1.3730 + 9. B(C 10,O 7) 1.2189 -0.035814 0.0178 1.2367 + 10. B(C 11,O 8) 1.2241 -0.003727 0.0019 1.2259 + 11. B(C 11,C 4) 1.4993 -0.004064 0.0050 1.5043 + 12. B(O 12,C 11) 1.3900 -0.013652 0.0126 1.4026 + 13. B(O 12,C 6) 1.3969 -0.022875 0.0217 1.4186 + 14. B(H 13,O 9) 0.9806 -0.005712 0.0061 0.9867 + 15. B(H 14,C 0) 1.0893 0.004104 -0.0058 1.0835 + 16. B(H 15,C 1) 1.0865 0.002168 -0.0030 1.0835 + 17. B(H 16,C 2) 1.0875 0.002045 -0.0029 1.0846 + 18. B(H 17,C 3) 1.0871 0.001456 -0.0020 1.0851 + 19. B(H 18,C 4) 1.0929 -0.000221 0.0003 1.0932 + 20. B(H 19,C 4) 1.0945 0.002093 -0.0030 1.0915 + 21. B(H 20,C 4) 1.0924 -0.001307 0.0019 1.0943 + 22. A(C 5,C 0,H 14) 120.20 0.006155 -0.94 119.25 + 23. A(C 2,C 0,C 5) 120.83 -0.002214 0.30 121.13 + 24. A(C 2,C 0,H 14) 118.97 -0.003941 0.65 119.62 + 25. A(C 3,C 1,C 6) 119.91 -0.001213 0.18 120.09 + 26. A(C 6,C 1,H 15) 120.26 0.004320 -0.67 119.59 + 27. A(C 3,C 1,H 15) 119.83 -0.003110 0.50 120.33 + 28. A(C 3,C 2,H 16) 120.06 -0.001580 0.23 120.29 + 29. A(C 0,C 2,H 16) 119.86 -0.000275 0.02 119.89 + 30. A(C 0,C 2,C 3) 120.08 0.001855 -0.25 119.82 + 31. A(C 1,C 3,H 17) 120.06 0.000755 -0.12 119.94 + 32. A(C 1,C 3,C 2) 119.90 0.000032 0.01 119.90 + 33. A(C 2,C 3,H 17) 120.04 -0.000787 0.12 120.16 + 34. A(H 18,C 4,H 20) 110.68 0.004422 -1.34 109.34 + 35. A(C 11,C 4,H 20) 109.85 -0.002390 0.29 110.14 + 36. A(H 18,C 4,H 19) 108.47 -0.002066 0.66 109.13 + 37. A(C 11,C 4,H 19) 109.30 0.000748 0.11 109.41 + 38. A(H 19,C 4,H 20) 108.62 -0.000837 0.43 109.05 + 39. A(C 11,C 4,H 18) 109.89 0.000093 -0.13 109.76 + 40. A(C 0,C 5,C 10) 116.52 0.003836 -0.52 116.00 + 41. A(C 0,C 5,C 6) 118.30 0.000291 -0.04 118.25 + 42. A(C 6,C 5,C 10) 125.18 -0.004130 0.57 125.75 + 43. A(C 5,C 6,O 12) 122.70 0.001414 -0.20 122.50 + 44. A(C 1,C 6,O 12) 116.28 -0.002630 0.34 116.62 + 45. A(C 1,C 6,C 5) 120.97 0.001234 -0.17 120.81 + 46. A(C 10,O 9,H 13) 103.14 -0.022504 3.37 106.52 + 47. A(O 7,C 10,O 9) 120.00 -0.003556 0.42 120.41 + 48. A(C 5,C 10,O 9) 114.98 -0.004765 0.64 115.62 + 49. A(C 5,C 10,O 7) 125.02 0.008310 -1.04 123.98 + 50. A(C 4,C 11,O 12) 108.76 -0.008784 1.15 109.91 + 51. A(C 4,C 11,O 8) 124.34 -0.011467 1.37 125.72 + 52. A(O 8,C 11,O 12) 126.89 0.020249 -2.52 124.37 + 53. A(C 6,O 12,C 11) 112.52 -0.039575 5.35 117.87 + 54. D(C 3,C 2,C 0,H 14) 179.67 -0.000269 0.40 180.07 + 55. D(H 16,C 2,C 0,C 5) 179.89 0.000089 -0.14 179.75 + 56. D(H 16,C 2,C 0,H 14) -0.25 -0.000153 0.23 -0.02 + 57. D(C 3,C 2,C 0,C 5) -0.19 -0.000027 0.03 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.36 0.000303 -0.47 -179.83 + 59. D(C 1,C 3,C 2,H 16) -179.75 -0.000015 0.02 -179.73 + 60. D(C 2,C 3,C 1,C 6) 0.49 0.000168 -0.29 0.20 + 61. D(H 17,C 3,C 2,H 16) 0.10 -0.000148 0.21 0.30 + 62. D(H 17,C 3,C 2,C 0) -179.83 -0.000033 0.03 -179.79 + 63. D(C 2,C 3,C 1,H 15) -179.98 -0.000312 0.44 -179.54 + 64. D(H 17,C 3,C 1,H 15) 0.17 -0.000176 0.26 0.42 + 65. D(C 1,C 3,C 2,C 0) 0.33 0.000100 -0.15 0.18 + 66. D(C 6,C 5,C 0,H 14) 179.39 -0.000107 0.14 179.53 + 67. D(C 10,C 5,C 0,C 2) 178.84 -0.000853 1.31 180.14 + 68. D(C 6,C 5,C 0,C 2) -0.76 -0.000366 0.52 -0.24 + 69. D(C 10,C 5,C 0,H 14) -1.02 -0.000593 0.93 -0.08 + 70. D(O 12,C 6,C 5,C 10) -0.66 0.001580 -2.54 -3.20 + 71. D(C 1,C 6,C 5,C 10) -177.97 0.001165 -1.82 -179.79 + 72. D(C 1,C 6,C 5,C 0) 1.58 0.000669 -0.96 0.62 + 73. D(O 12,C 6,C 1,H 15) 1.53 -0.000559 0.81 2.34 + 74. D(O 12,C 6,C 1,C 3) -178.95 -0.001076 1.55 -177.40 + 75. D(O 12,C 6,C 5,C 0) 178.90 0.001085 -1.68 177.22 + 76. D(C 5,C 6,C 1,H 15) 179.01 -0.000072 0.12 179.13 + 77. D(C 5,C 6,C 1,C 3) -1.47 -0.000589 0.86 -0.61 + 78. D(O 7,C 10,O 9,H 13) 0.59 0.000478 -0.89 -0.30 + 79. D(C 5,C 10,O 9,H 13) 179.86 -0.000379 0.76 180.63 + 80. D(O 9,C 10,C 5,C 6) 3.28 0.001130 -2.37 0.91 + 81. D(O 9,C 10,C 5,C 0) -176.28 0.001630 -3.22 -179.50 + 82. D(O 7,C 10,C 5,C 6) -177.48 0.000117 -0.62 -178.10 + 83. D(O 7,C 10,C 5,C 0) 2.95 0.000618 -1.47 1.49 + 84. D(O 8,C 11,C 4,H 18) -120.55 0.001859 -0.42 -120.97 + 85. D(O 12,C 11,C 4,H 20) -62.12 -0.002018 0.77 -61.35 + 86. D(O 12,C 11,C 4,H 19) 178.80 -0.000013 0.00 178.80 + 87. D(O 12,C 11,C 4,H 18) 59.88 0.002000 -0.80 59.08 + 88. D(O 8,C 11,C 4,H 20) 117.45 -0.002158 1.15 118.60 + 89. D(O 8,C 11,C 4,H 19) -1.63 -0.000154 0.38 -1.25 + 90. D(C 6,O 12,C 11,O 8) 2.85 0.000526 -0.79 2.06 + 91. D(C 6,O 12,C 11,C 4) -177.59 0.000204 -0.39 -177.97 + 92. D(C 11,O 12,C 6,C 5) 86.32 0.001906 -3.24 83.08 + 93. D(C 11,O 12,C 6,C 1) -96.24 0.002395 -3.94 -100.18 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.099934 -0.175489 0.340384 + C 0.732709 2.064080 -0.602516 + C 2.799575 1.000194 0.066854 + C 2.114320 2.122722 -0.407746 + C -3.660268 1.011318 -0.011612 + C 0.708801 -0.254649 0.150292 + C 0.034925 0.887207 -0.319781 + O 0.699788 -2.532881 0.923671 + O -1.887645 1.297567 1.630058 + O -1.276937 -1.631023 0.281404 + C 0.079728 -1.559126 0.480064 + C -2.238646 1.090013 0.473913 + O -1.356156 0.890698 -0.597926 + H -1.551863 -2.540059 0.549196 + H 2.634125 -1.043057 0.709113 + H 0.195911 2.927503 -0.977037 + H 3.871890 1.040072 0.224554 + H 2.653464 3.038866 -0.625499 + H -3.842197 0.033500 -0.465388 + H -4.339677 1.146135 0.831964 + H -3.849600 1.795090 -0.751439 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.968300 -0.331626 0.643232 + 1 C 6.0000 0 12.011 1.384619 3.900546 -1.138590 + 2 C 6.0000 0 12.011 5.290429 1.890092 0.126336 + 3 C 6.0000 0 12.011 3.995485 4.011364 -0.770529 + 4 C 6.0000 0 12.011 -6.916904 1.911115 -0.021943 + 5 C 6.0000 0 12.011 1.339440 -0.481217 0.284011 + 6 C 6.0000 0 12.011 0.065998 1.676578 -0.604299 + 7 O 8.0000 0 15.999 1.322408 -4.786451 1.745485 + 8 O 8.0000 0 15.999 -3.567133 2.452046 3.080363 + 9 O 8.0000 0 15.999 -2.413062 -3.082187 0.531777 + 10 C 6.0000 0 12.011 0.150664 -2.946320 0.907189 + 11 C 6.0000 0 12.011 -4.230428 2.059825 0.895566 + 12 O 8.0000 0 15.999 -2.562763 1.683175 -1.129916 + 13 H 1.0000 0 1.008 -2.932596 -4.800016 1.037831 + 14 H 1.0000 0 1.008 4.977775 -1.971093 1.340029 + 15 H 1.0000 0 1.008 0.370219 5.532178 -1.846333 + 16 H 1.0000 0 1.008 7.316812 1.965450 0.424346 + 17 H 1.0000 0 1.008 5.014321 5.742625 -1.182022 + 18 H 1.0000 0 1.008 -7.260701 0.063306 -0.879456 + 19 H 1.0000 0 1.008 -8.200801 2.165881 1.572183 + 20 H 1.0000 0 1.008 -7.274690 3.392229 -1.420015 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788195 0.000 0.000 + C 1 2 0 1.395187 60.181 0.000 + C 2 1 3 1.396504 60.095 0.089 + C 2 1 3 4.555844 104.085 191.472 + C 1 2 3 1.406290 60.950 179.935 + C 2 1 3 1.397094 59.990 180.380 + O 6 1 2 2.405938 90.777 180.705 + O 5 2 1 2.432942 50.043 63.247 + O 8 6 1 2.265678 62.304 180.728 + C 8 6 1 1.236714 30.795 181.333 + C 9 5 2 1.225949 30.132 340.424 + O 12 9 5 1.402624 124.373 179.945 + H 10 8 6 0.986733 78.431 180.291 + H 1 2 3 1.083511 179.757 34.296 + H 2 1 3 1.083475 179.367 131.763 + H 3 1 2 1.084583 119.886 179.820 + H 4 2 1 1.085087 119.936 179.879 + H 5 2 1 1.093225 108.259 308.446 + H 5 2 1 1.091509 132.214 88.370 + H 5 2 1 1.094299 85.046 199.694 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.268925 0.000 0.000 + C 1 2 0 2.636521 60.181 0.000 + C 2 1 3 2.639010 60.095 0.089 + C 2 1 3 8.609298 104.085 191.472 + C 1 2 3 2.657503 60.950 179.935 + C 2 1 3 2.640125 59.990 180.380 + O 6 1 2 4.546564 90.777 180.705 + O 5 2 1 4.597594 50.043 63.247 + O 8 6 1 4.281511 62.304 180.728 + C 8 6 1 2.337051 30.795 181.333 + C 9 5 2 2.316708 30.132 340.424 + O 12 9 5 2.650575 124.373 179.945 + H 10 8 6 1.864656 78.431 180.291 + H 1 2 3 2.047539 179.757 34.296 + H 2 1 3 2.047470 179.367 131.763 + H 3 1 2 2.049565 119.886 179.820 + H 4 2 1 2.050516 119.936 179.879 + H 5 2 1 2.065896 108.259 308.446 + H 5 2 1 2.062652 132.214 88.370 + H 5 2 1 2.067925 85.046 199.694 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.455e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25887 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25887 +Total number of batches ... 413 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1233 +Average number of shells per batch ... 50.33 (62.14%) +Average number of basis functions per batch ... 89.07 (66.97%) +Average number of large shells per batch ... 36.06 (71.64%) +Average number of large basis fcns per batch ... 65.30 (73.31%) +Maximum spatial batch extension ... 18.36, 21.51, 25.60 au +Average spatial batch extension ... 3.31, 3.57, 4.03 au + +Time for grid setup = 0.862 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4716858989 0.000000000000 0.01099458 0.00052569 0.0609640 0.7000 + 1 -648.4775816227 -0.005895723848 0.01077157 0.00048632 0.0482685 0.7000 + ***Turning on DIIS*** + 2 -648.4822612435 -0.004679620779 0.02885024 0.00126815 0.0363498 0.0000 + 3 -648.4941293191 -0.011868075532 0.00357560 0.00019308 0.0051785 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -648.49430202 -0.0001726967 0.000683 0.000683 0.001353 0.000074 + *** Restarting incremental Fock matrix formation *** + 5 -648.49432979 -0.0000277727 0.000429 0.001907 0.001255 0.000057 + 6 -648.49433598 -0.0000061894 0.000185 0.001117 0.000759 0.000038 + 7 -648.49433678 -0.0000008034 0.000159 0.000527 0.000356 0.000021 + 8 -648.49433793 -0.0000011512 0.000103 0.000250 0.000462 0.000015 + 9 -648.49433775 0.0000001781 0.000113 0.000184 0.000264 0.000009 + 10 -648.49433812 -0.0000003673 0.000015 0.000035 0.000076 0.000004 + 11 -648.49433811 0.0000000116 0.000020 0.000025 0.000052 0.000002 + 12 -648.49433813 -0.0000000249 0.000009 0.000026 0.000033 0.000001 + 13 -648.49433813 0.0000000033 0.000017 0.000018 0.000022 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97558 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97558 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4646 +Average number of shells per batch ... 45.53 (56.21%) +Average number of basis functions per batch ... 80.92 (60.84%) +Average number of large shells per batch ... 31.91 (70.09%) +Average number of large basis fcns per batch ... 58.04 (71.73%) +Maximum spatial batch extension ... 16.58, 19.92, 21.18 au +Average spatial batch extension ... 2.27, 2.39, 2.59 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000088950 +Integrated number of electrons ... 93.999975852 +Previous integrated no of electrons ... 94.002545886 +Total Energy : -648.49424919 Eh -17646.42565 eV + Last Energy change ... -4.0271e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0664e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 24 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.494249185947 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.004966882 -0.003996967 0.000523900 + 2 C : -0.000375841 -0.000124774 0.000033710 + 3 C : -0.000158819 0.001763750 -0.000726445 + 4 C : -0.000168231 -0.000127314 0.000463097 + 5 C : -0.000978969 -0.000870313 -0.002999292 + 6 C : 0.003208752 0.005693115 -0.001426119 + 7 C : -0.001005736 -0.002934679 0.004554913 + 8 O : -0.002899004 0.004012742 -0.000325485 + 9 O : -0.005678118 -0.000056072 0.002238596 + 10 O : 0.003257905 0.006686800 -0.001052776 + 11 C : -0.004100654 -0.009748259 -0.000426106 + 12 C : 0.013534058 0.002653948 0.000029366 + 13 O : -0.006032128 -0.003114448 -0.006366719 + 14 H : 0.002798047 -0.003326570 0.001294518 + 15 H : 0.002978552 0.001632885 0.000068699 + 16 H : 0.001844709 0.001139771 -0.000344898 + 17 H : 0.000127692 0.000176606 -0.000021558 + 18 H : 0.000587481 -0.000162200 0.000106860 + 19 H : -0.000730882 -0.000725399 0.002523950 + 20 H : -0.001364936 -0.000379522 -0.000182441 + 21 H : 0.000136538 0.001797650 0.002168677 + +Norm of the cartesian gradient ... 0.026320718 +RMS gradient ... 0.003316099 +MAX gradient ... 0.013534058 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.381 sec + +One electron gradient .... 0.302 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.125 sec ( 75.7%) +XC gradient .... 10.332 sec ( 22.3%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.494249186 Eh +Current gradient norm .... 0.026320718 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983569270 +Lowest eigenvalues of augmented Hessian: + -0.001820871 0.012935010 0.013317434 0.015526844 0.019617891 +Length of the computed step .... 0.183546947 +The final length of the internal step .... 0.183546947 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0190329318 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0629314175 RMS(Int)= 1.2973411744 + Iter 1: RMS(Cart)= 0.0023723465 RMS(Int)= 0.0011043597 + Iter 2: RMS(Cart)= 0.0001560647 RMS(Int)= 0.0000743416 + Iter 3: RMS(Cart)= 0.0000142429 RMS(Int)= 0.0000070273 + Iter 4: RMS(Cart)= 0.0000009693 RMS(Int)= 0.0000005534 + Iter 5: RMS(Cart)= 0.0000000893 RMS(Int)= 0.0000000513 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00772637 0.00000500 NO + RMS gradient 0.00205320 0.00010000 NO + MAX gradient 0.00890935 0.00030000 NO + RMS step 0.01903293 0.00200000 NO + MAX step 0.07447593 0.00400000 NO + .................................................... + Max(Bonds) 0.0083 Max(Angles) 1.93 + Max(Dihed) 4.27 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3952 0.000963 -0.0013 1.3939 + 2. B(C 3,C 2) 1.3982 -0.001932 0.0025 1.4006 + 3. B(C 3,C 1) 1.3965 -0.000634 0.0009 1.3974 + 4. B(C 5,C 0) 1.4063 -0.000957 0.0012 1.4075 + 5. B(C 6,C 5) 1.4067 -0.001027 0.0015 1.4082 + 6. B(C 6,C 1) 1.3971 0.002333 -0.0029 1.3942 + 7. B(C 10,C 5) 1.4853 0.002359 -0.0036 1.4817 + 8. B(C 10,O 9) 1.3730 -0.006203 0.0083 1.3813 + 9. B(C 10,O 7) 1.2367 -0.004730 0.0043 1.2410 + 10. B(C 11,O 8) 1.2259 0.000462 -0.0002 1.2258 + 11. B(C 11,C 4) 1.5043 0.002329 -0.0034 1.5009 + 12. B(O 12,C 11) 1.4026 0.000068 0.0008 1.4034 + 13. B(O 12,C 6) 1.4186 0.001635 -0.0005 1.4181 + 14. B(H 13,O 9) 0.9867 0.002635 -0.0033 0.9835 + 15. B(H 14,C 0) 1.0835 0.000179 -0.0007 1.0828 + 16. B(H 15,C 1) 1.0835 0.000119 -0.0004 1.0831 + 17. B(H 16,C 2) 1.0846 0.000128 -0.0004 1.0842 + 18. B(H 17,C 3) 1.0851 0.000137 -0.0004 1.0847 + 19. B(H 18,C 4) 1.0932 -0.000262 0.0005 1.0937 + 20. B(H 19,C 4) 1.0915 0.000649 -0.0014 1.0901 + 21. B(H 20,C 4) 1.0943 -0.000197 0.0005 1.0948 + 22. A(C 5,C 0,H 14) 119.25 0.003829 -0.85 118.40 + 23. A(C 2,C 0,C 5) 121.13 -0.000705 0.16 121.29 + 24. A(C 2,C 0,H 14) 119.62 -0.003123 0.69 120.31 + 25. A(C 3,C 1,C 6) 120.08 0.000151 -0.01 120.07 + 26. A(C 6,C 1,H 15) 119.59 0.002153 -0.49 119.10 + 27. A(C 3,C 1,H 15) 120.32 -0.002303 0.50 120.83 + 28. A(C 3,C 2,H 16) 120.29 -0.000484 0.10 120.39 + 29. A(C 0,C 2,H 16) 119.89 -0.000103 0.01 119.90 + 30. A(C 0,C 2,C 3) 119.82 0.000587 -0.11 119.71 + 31. A(C 1,C 3,H 17) 119.94 0.000603 -0.14 119.80 + 32. A(C 1,C 3,C 2) 119.90 0.000014 0.00 119.91 + 33. A(C 2,C 3,H 17) 120.16 -0.000617 0.13 120.29 + 34. A(H 18,C 4,H 20) 109.34 0.002271 -1.05 108.29 + 35. A(C 11,C 4,H 20) 110.14 -0.001199 0.19 110.33 + 36. A(H 18,C 4,H 19) 109.13 -0.001668 0.66 109.78 + 37. A(C 11,C 4,H 19) 109.41 0.001211 -0.08 109.33 + 38. A(H 19,C 4,H 20) 109.05 -0.000981 0.49 109.54 + 39. A(C 11,C 4,H 18) 109.76 0.000349 -0.18 109.57 + 40. A(C 0,C 5,C 10) 116.00 0.000559 -0.14 115.86 + 41. A(C 0,C 5,C 6) 118.25 0.001088 -0.19 118.06 + 42. A(C 6,C 5,C 10) 125.75 -0.001647 0.33 126.07 + 43. A(C 5,C 6,O 12) 122.50 0.001273 -0.24 122.26 + 44. A(C 1,C 6,O 12) 116.62 -0.000124 0.04 116.66 + 45. A(C 1,C 6,C 5) 120.81 -0.001138 0.17 120.98 + 46. A(C 10,O 9,H 13) 106.52 -0.006869 1.57 108.09 + 47. A(O 7,C 10,O 9) 120.40 0.000114 -0.01 120.39 + 48. A(C 5,C 10,O 9) 115.62 -0.001019 0.20 115.81 + 49. A(C 5,C 10,O 7) 123.97 0.000888 -0.24 123.73 + 50. A(C 4,C 11,O 12) 109.91 -0.000508 0.14 110.05 + 51. A(C 4,C 11,O 8) 125.72 -0.006776 1.19 126.91 + 52. A(O 8,C 11,O 12) 124.37 0.007284 -1.34 123.03 + 53. A(C 6,O 12,C 11) 117.87 -0.008909 1.93 119.80 + 54. D(C 3,C 2,C 0,H 14) -179.93 -0.000061 0.11 -179.82 + 55. D(H 16,C 2,C 0,C 5) 179.75 0.000023 -0.06 179.70 + 56. D(H 16,C 2,C 0,H 14) -0.02 -0.000022 0.02 -0.00 + 57. D(C 3,C 2,C 0,C 5) -0.16 -0.000016 0.04 -0.12 + 58. D(H 17,C 3,C 1,C 6) -179.83 0.000098 -0.24 -180.07 + 59. D(C 1,C 3,C 2,H 16) -179.73 0.000018 -0.06 -179.79 + 60. D(C 2,C 3,C 1,C 6) 0.20 0.000103 -0.26 -0.06 + 61. D(H 17,C 3,C 2,H 16) 0.30 0.000024 -0.09 0.21 + 62. D(H 17,C 3,C 2,C 0) -179.79 0.000063 -0.18 -179.97 + 63. D(C 2,C 3,C 1,H 15) -179.54 -0.000063 0.12 -179.43 + 64. D(H 17,C 3,C 1,H 15) 0.43 -0.000069 0.14 0.57 + 65. D(C 1,C 3,C 2,C 0) 0.18 0.000058 -0.15 0.03 + 66. D(C 6,C 5,C 0,H 14) 179.54 -0.000162 0.41 179.95 + 67. D(C 10,C 5,C 0,C 2) -179.86 -0.000194 0.45 -179.42 + 68. D(C 6,C 5,C 0,C 2) -0.24 -0.000192 0.49 0.25 + 69. D(C 10,C 5,C 0,H 14) -0.08 -0.000164 0.37 0.29 + 70. D(O 12,C 6,C 5,C 10) -3.20 0.000586 -1.48 -4.68 + 71. D(C 1,C 6,C 5,C 10) -179.80 0.000357 -0.86 -180.66 + 72. D(C 1,C 6,C 5,C 0) 0.62 0.000344 -0.91 -0.28 + 73. D(O 12,C 6,C 1,H 15) 2.34 -0.000415 1.02 3.36 + 74. D(O 12,C 6,C 1,C 3) -177.40 -0.000569 1.40 -176.00 + 75. D(O 12,C 6,C 5,C 0) 177.22 0.000573 -1.53 175.69 + 76. D(C 5,C 6,C 1,H 15) 179.13 -0.000150 0.42 179.55 + 77. D(C 5,C 6,C 1,C 3) -0.61 -0.000304 0.80 0.19 + 78. D(O 7,C 10,O 9,H 13) -0.31 -0.000797 2.47 2.16 + 79. D(C 5,C 10,O 9,H 13) -179.37 0.000261 -1.33 -180.70 + 80. D(O 9,C 10,C 5,C 6) 0.91 -0.000084 -0.00 0.91 + 81. D(O 9,C 10,C 5,C 0) -179.50 -0.000069 0.04 -179.45 + 82. D(O 7,C 10,C 5,C 6) -178.10 0.001026 -4.03 -182.14 + 83. D(O 7,C 10,C 5,C 0) 1.48 0.001040 -3.99 -2.50 + 84. D(O 8,C 11,C 4,H 18) -120.97 0.001191 -0.92 -121.89 + 85. D(O 12,C 11,C 4,H 20) -61.35 -0.001414 1.80 -59.55 + 86. D(O 12,C 11,C 4,H 19) 178.80 -0.000224 1.13 179.93 + 87. D(O 12,C 11,C 4,H 18) 59.08 0.000863 0.49 59.57 + 88. D(O 8,C 11,C 4,H 20) 118.60 -0.001086 0.39 118.99 + 89. D(O 8,C 11,C 4,H 19) -1.25 0.000104 -0.28 -1.53 + 90. D(C 6,O 12,C 11,O 8) 2.07 -0.000723 2.45 4.52 + 91. D(C 6,O 12,C 11,C 4) -177.98 -0.000409 1.01 -176.98 + 92. D(C 11,O 12,C 6,C 5) 83.08 0.001270 -3.67 79.41 + 93. D(C 11,O 12,C 6,C 1) -100.19 0.001454 -4.27 -104.45 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.105040 -0.175789 0.322750 + C 0.752775 2.089085 -0.580443 + C 2.819210 0.986501 0.036241 + C 2.140220 2.124335 -0.417754 + C -3.666616 0.976249 -0.035737 + C 0.707273 -0.231726 0.167625 + C 0.045136 0.922804 -0.292559 + O 0.700106 -2.525809 0.885325 + O -1.922250 1.229390 1.654778 + O -1.301415 -1.579241 0.355695 + C 0.069017 -1.521910 0.519182 + C -2.263145 1.057284 0.489998 + O -1.346266 0.939062 -0.565894 + H -1.601572 -2.481068 0.608348 + H 2.619731 -1.060114 0.677036 + H 0.213785 2.957200 -0.939444 + H 3.895095 1.006089 0.168485 + H 2.686604 3.033641 -0.644033 + H -3.813864 0.017309 -0.540729 + H -4.368371 1.068236 0.793336 + H -3.848312 1.777153 -0.759688 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.977949 -0.332193 0.609910 + 1 C 6.0000 0 12.011 1.422538 3.947798 -1.096877 + 2 C 6.0000 0 12.011 5.327534 1.864217 0.068486 + 3 C 6.0000 0 12.011 4.044430 4.014412 -0.789440 + 4 C 6.0000 0 12.011 -6.928900 1.844843 -0.067533 + 5 C 6.0000 0 12.011 1.336552 -0.437898 0.316765 + 6 C 6.0000 0 12.011 0.085295 1.743847 -0.552856 + 7 O 8.0000 0 15.999 1.323008 -4.773087 1.673022 + 8 O 8.0000 0 15.999 -3.632527 2.323210 3.127078 + 9 O 8.0000 0 15.999 -2.459317 -2.984334 0.672165 + 10 C 6.0000 0 12.011 0.130424 -2.875993 0.981112 + 11 C 6.0000 0 12.011 -4.276724 1.997978 0.925962 + 12 O 8.0000 0 15.999 -2.544074 1.774570 -1.069385 + 13 H 1.0000 0 1.008 -3.026533 -4.688540 1.149611 + 14 H 1.0000 0 1.008 4.950574 -2.003325 1.279412 + 15 H 1.0000 0 1.008 0.403995 5.588298 -1.775291 + 16 H 1.0000 0 1.008 7.360662 1.901234 0.318391 + 17 H 1.0000 0 1.008 5.076946 5.732750 -1.217047 + 18 H 1.0000 0 1.008 -7.207159 0.032709 -1.021830 + 19 H 1.0000 0 1.008 -8.255024 2.018673 1.499188 + 20 H 1.0000 0 1.008 -7.272255 3.358333 -1.435602 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788195 0.000 0.000 + C 1 2 0 1.393931 60.303 0.000 + C 2 1 3 1.397395 60.082 0.000 + C 2 1 3 4.589785 103.391 189.006 + C 1 2 3 1.407461 60.983 179.892 + C 2 1 3 1.394217 59.985 179.967 + O 6 1 2 2.403740 90.457 179.405 + O 5 2 1 2.442281 50.898 63.201 + O 8 6 1 2.276529 62.376 179.621 + C 8 6 1 1.241026 30.841 177.758 + C 9 5 2 1.225782 29.434 340.849 + O 12 9 5 1.403407 123.030 178.337 + H 10 8 6 0.983474 80.055 180.289 + H 1 2 3 1.082800 179.364 164.956 + H 2 1 3 1.083058 178.954 150.777 + H 3 1 2 1.084159 119.896 179.807 + H 4 2 1 1.084700 119.801 179.980 + H 5 2 1 1.093739 106.703 307.243 + H 5 2 1 1.090084 133.604 87.940 + H 5 2 1 1.094790 84.488 199.778 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.268925 0.000 0.000 + C 1 2 0 2.634147 60.303 0.000 + C 2 1 3 2.640695 60.082 0.000 + C 2 1 3 8.673436 103.391 189.006 + C 1 2 3 2.659716 60.983 179.892 + C 2 1 3 2.634688 59.985 179.967 + O 6 1 2 4.542409 90.457 179.405 + O 5 2 1 4.615241 50.898 63.201 + O 8 6 1 4.302016 62.376 179.621 + C 8 6 1 2.345200 30.841 177.758 + C 9 5 2 2.316393 29.434 340.849 + O 12 9 5 2.652055 123.030 178.337 + H 10 8 6 1.858496 80.055 180.289 + H 1 2 3 2.046195 179.364 164.956 + H 2 1 3 2.046684 178.954 150.777 + H 3 1 2 2.048764 119.896 179.807 + H 4 2 1 2.049787 119.801 179.980 + H 5 2 1 2.066867 106.703 307.243 + H 5 2 1 2.059961 133.604 87.940 + H 5 2 1 2.068854 84.488 199.778 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.487e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25872 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25872 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.28 (62.08%) +Average number of basis functions per batch ... 89.00 (66.91%) +Average number of large shells per batch ... 36.04 (71.68%) +Average number of large basis fcns per batch ... 65.36 (73.44%) +Maximum spatial batch extension ... 18.33, 20.45, 25.60 au +Average spatial batch extension ... 3.33, 3.57, 3.96 au + +Time for grid setup = 0.981 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4871989830 0.000000000000 0.00775935 0.00034283 0.0287489 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.48930622 -0.0021072409 0.002442 0.002442 0.022883 0.001056 + *** Restarting incremental Fock matrix formation *** + 2 -648.49513986 -0.0058336378 0.001718 0.004211 0.005417 0.000262 + 3 -648.49532570 -0.0001858380 0.001237 0.004521 0.006212 0.000187 + 4 -648.49526810 0.0000575976 0.002476 0.003014 0.004084 0.000124 + 5 -648.49534654 -0.0000784349 0.000116 0.000290 0.000646 0.000028 + 6 -648.49534570 0.0000008389 0.000172 0.000224 0.000497 0.000016 + 7 -648.49534726 -0.0000015577 0.000072 0.000190 0.000277 0.000009 + 8 -648.49534711 0.0000001436 0.000121 0.000123 0.000209 0.000006 + 9 -648.49534732 -0.0000002040 0.000013 0.000028 0.000066 0.000002 + 10 -648.49534731 0.0000000066 0.000018 0.000017 0.000040 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97562 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97562 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4646 +Average number of shells per batch ... 45.49 (56.16%) +Average number of basis functions per batch ... 80.86 (60.80%) +Average number of large shells per batch ... 31.87 (70.06%) +Average number of large basis fcns per batch ... 58.00 (71.72%) +Maximum spatial batch extension ... 16.62, 20.99, 21.94 au +Average spatial batch extension ... 2.28, 2.38, 2.54 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000203447 +Integrated number of electrons ... 93.999986060 +Previous integrated no of electrons ... 94.003749783 +Total Energy : -648.49514387 Eh -17646.44999 eV + Last Energy change ... -1.1632e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5160e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 9 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495143874075 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002722934 -0.002492985 -0.000096446 + 2 C : -0.001451246 -0.000832659 0.001000135 + 3 C : 0.000818949 0.000036578 0.000176793 + 4 C : 0.000028973 0.000858274 -0.000235202 + 5 C : -0.001305367 0.000375494 -0.001342527 + 6 C : 0.002549151 0.001692347 -0.003000889 + 7 C : 0.003761365 0.000779509 0.001189148 + 8 O : 0.001877031 -0.001989507 -0.001748013 + 9 O : -0.001020898 0.000367927 0.000558601 + 10 O : -0.001691118 0.001331235 -0.002308187 + 11 C : -0.002033319 0.002002293 0.006579307 + 12 C : 0.003386988 -0.000694000 -0.000405524 + 13 O : -0.004193781 -0.002007994 -0.001723132 + 14 H : 0.000340948 -0.001197466 0.000182863 + 15 H : 0.001331356 0.001123463 -0.000184527 + 16 H : 0.001021112 0.000441776 -0.000089238 + 17 H : -0.000162118 -0.000018175 0.000088951 + 18 H : 0.000177428 -0.000239523 0.000003088 + 19 H : -0.000265537 -0.000295763 0.000931956 + 20 H : -0.000179009 -0.000144700 -0.000214644 + 21 H : -0.000249244 0.000791478 0.000812190 + +Norm of the cartesian gradient ... 0.013256630 +RMS gradient ... 0.001670178 +MAX gradient ... 0.006579307 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.366 sec + +One electron gradient .... 0.322 sec ( 0.7%) +Prescreening matrices .... 0.078 sec ( 0.2%) +Two electron gradient .... 35.205 sec ( 75.9%) +XC gradient .... 10.228 sec ( 22.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495143874 Eh +Current gradient norm .... 0.013256630 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983204997 +Lowest eigenvalues of augmented Hessian: + -0.000960835 0.012745252 0.013169986 0.015629379 0.017922481 +Length of the computed step .... 0.185622139 +The final length of the internal step .... 0.185622139 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0192481192 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0606999028 RMS(Int)= 1.7162071744 + Iter 1: RMS(Cart)= 0.0026111505 RMS(Int)= 0.0009795061 + Iter 2: RMS(Cart)= 0.0001790557 RMS(Int)= 0.0000518189 + Iter 3: RMS(Cart)= 0.0000152514 RMS(Int)= 0.0000055791 + Iter 4: RMS(Cart)= 0.0000011094 RMS(Int)= 0.0000003603 + Iter 5: RMS(Cart)= 0.0000000921 RMS(Int)= 0.0000000358 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00089469 0.00000500 NO + RMS gradient 0.00089873 0.00010000 NO + MAX gradient 0.00403623 0.00030000 NO + RMS step 0.01924812 0.00200000 NO + MAX step 0.07156615 0.00400000 NO + .................................................... + Max(Bonds) 0.0044 Max(Angles) 1.19 + Max(Dihed) 4.10 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3939 0.000368 -0.0010 1.3930 + 2. B(C 3,C 2) 1.4006 0.000178 0.0011 1.4018 + 3. B(C 3,C 1) 1.3974 0.000312 0.0002 1.3976 + 4. B(C 5,C 0) 1.4075 -0.000912 0.0014 1.4089 + 5. B(C 6,C 5) 1.4082 -0.000607 0.0013 1.4095 + 6. B(C 6,C 1) 1.3942 -0.000086 -0.0015 1.3928 + 7. B(C 10,C 5) 1.4817 0.001131 -0.0033 1.4785 + 8. B(C 10,O 9) 1.3813 0.001580 0.0029 1.3843 + 9. B(C 10,O 7) 1.2410 0.002042 0.0011 1.2421 + 10. B(C 11,O 8) 1.2258 0.000286 -0.0003 1.2255 + 11. B(C 11,C 4) 1.5009 0.001792 -0.0041 1.4968 + 12. B(O 12,C 11) 1.4034 -0.000005 0.0003 1.4037 + 13. B(O 12,C 6) 1.4181 0.004036 -0.0044 1.4137 + 14. B(H 13,O 9) 0.9835 0.001034 -0.0030 0.9805 + 15. B(H 14,C 0) 1.0828 -0.000355 0.0002 1.0830 + 16. B(H 15,C 1) 1.0831 -0.000114 -0.0000 1.0830 + 17. B(H 16,C 2) 1.0842 -0.000152 0.0000 1.0842 + 18. B(H 17,C 3) 1.0847 -0.000104 -0.0000 1.0847 + 19. B(H 18,C 4) 1.0937 -0.000126 0.0005 1.0942 + 20. B(H 19,C 4) 1.0901 -0.000071 -0.0006 1.0894 + 21. B(H 20,C 4) 1.0948 0.000091 0.0001 1.0949 + 22. A(C 5,C 0,H 14) 118.40 0.001968 -0.76 117.65 + 23. A(C 2,C 0,C 5) 121.29 -0.000406 0.14 121.42 + 24. A(C 2,C 0,H 14) 120.31 -0.001563 0.62 120.93 + 25. A(C 3,C 1,C 6) 120.07 -0.000063 -0.01 120.06 + 26. A(C 6,C 1,H 15) 119.10 0.001164 -0.44 118.66 + 27. A(C 3,C 1,H 15) 120.83 -0.001103 0.44 121.27 + 28. A(C 3,C 2,H 16) 120.39 0.000033 0.05 120.44 + 29. A(C 0,C 2,H 16) 119.90 -0.000036 0.01 119.91 + 30. A(C 0,C 2,C 3) 119.71 0.000003 -0.06 119.65 + 31. A(C 1,C 3,H 17) 119.80 0.000313 -0.12 119.69 + 32. A(C 1,C 3,C 2) 119.90 -0.000113 0.01 119.91 + 33. A(C 2,C 3,H 17) 120.29 -0.000200 0.11 120.40 + 34. A(H 18,C 4,H 20) 108.28 0.000811 -0.85 107.43 + 35. A(C 11,C 4,H 20) 110.32 -0.000081 0.08 110.40 + 36. A(H 18,C 4,H 19) 109.78 -0.000527 0.52 110.31 + 37. A(C 11,C 4,H 19) 109.33 0.000125 -0.00 109.33 + 38. A(H 19,C 4,H 20) 109.53 -0.000442 0.42 109.95 + 39. A(C 11,C 4,H 18) 109.57 0.000112 -0.15 109.42 + 40. A(C 0,C 5,C 10) 115.86 0.000278 -0.11 115.75 + 41. A(C 0,C 5,C 6) 118.06 0.000818 -0.21 117.85 + 42. A(C 6,C 5,C 10) 126.08 -0.001097 0.32 126.39 + 43. A(C 5,C 6,O 12) 122.26 -0.000813 -0.02 122.24 + 44. A(C 1,C 6,O 12) 116.65 0.001053 -0.12 116.53 + 45. A(C 1,C 6,C 5) 120.97 -0.000240 0.13 121.10 + 46. A(C 10,O 9,H 13) 108.09 -0.001241 1.00 109.08 + 47. A(O 7,C 10,O 9) 120.39 0.000810 -0.08 120.30 + 48. A(C 5,C 10,O 9) 115.81 -0.000060 0.13 115.94 + 49. A(C 5,C 10,O 7) 123.73 -0.000897 0.02 123.75 + 50. A(C 4,C 11,O 12) 110.05 0.001179 -0.10 109.95 + 51. A(C 4,C 11,O 8) 126.90 -0.001939 0.88 127.79 + 52. A(O 8,C 11,O 12) 123.03 0.000747 -0.78 122.25 + 53. A(C 6,O 12,C 11) 119.80 -0.001594 1.19 120.99 + 54. D(C 3,C 2,C 0,H 14) -179.82 0.000142 -0.25 -180.07 + 55. D(H 16,C 2,C 0,C 5) 179.70 -0.000135 0.25 179.94 + 56. D(H 16,C 2,C 0,H 14) -0.00 0.000074 -0.15 -0.16 + 57. D(C 3,C 2,C 0,C 5) -0.12 -0.000066 0.15 0.03 + 58. D(H 17,C 3,C 1,C 6) 179.93 -0.000086 0.06 179.99 + 59. D(C 1,C 3,C 2,H 16) -179.79 0.000024 -0.09 -179.89 + 60. D(C 2,C 3,C 1,C 6) -0.06 -0.000011 -0.10 -0.16 + 61. D(H 17,C 3,C 2,H 16) 0.21 0.000099 -0.25 -0.04 + 62. D(H 17,C 3,C 2,C 0) -179.97 0.000030 -0.16 -180.12 + 63. D(C 2,C 3,C 1,H 15) -179.42 0.000137 -0.21 -179.63 + 64. D(H 17,C 3,C 1,H 15) 0.57 0.000062 -0.05 0.52 + 65. D(C 1,C 3,C 2,C 0) 0.03 -0.000045 -0.00 0.03 + 66. D(C 6,C 5,C 0,H 14) 179.95 0.000015 0.20 180.15 + 67. D(C 10,C 5,C 0,C 2) -179.42 0.000396 -0.65 -180.07 + 68. D(C 6,C 5,C 0,C 2) 0.25 0.000230 -0.21 0.04 + 69. D(C 10,C 5,C 0,H 14) 0.29 0.000181 -0.24 0.05 + 70. D(O 12,C 6,C 5,C 10) -4.68 -0.000427 0.27 -4.41 + 71. D(C 1,C 6,C 5,C 10) 179.34 -0.000465 0.60 179.94 + 72. D(C 1,C 6,C 5,C 0) -0.28 -0.000286 0.11 -0.17 + 73. D(O 12,C 6,C 1,H 15) 3.37 0.000052 0.46 3.83 + 74. D(O 12,C 6,C 1,C 3) -176.00 0.000211 0.35 -175.66 + 75. D(O 12,C 6,C 5,C 0) 175.70 -0.000247 -0.22 175.48 + 76. D(C 5,C 6,C 1,H 15) 179.56 0.000019 0.15 179.71 + 77. D(C 5,C 6,C 1,C 3) 0.19 0.000179 0.04 0.23 + 78. D(O 7,C 10,O 9,H 13) 2.19 0.001346 -2.48 -0.29 + 79. D(C 5,C 10,O 9,H 13) 179.28 -0.001788 3.82 183.10 + 80. D(O 9,C 10,C 5,C 6) 0.90 0.001560 -4.10 -3.20 + 81. D(O 9,C 10,C 5,C 0) -179.47 0.001386 -3.62 -183.09 + 82. D(O 7,C 10,C 5,C 6) 177.88 -0.001634 2.60 180.47 + 83. D(O 7,C 10,C 5,C 0) -2.49 -0.001808 3.08 0.58 + 84. D(O 8,C 11,C 4,H 18) -121.90 0.000152 0.54 -121.36 + 85. D(O 12,C 11,C 4,H 20) -59.54 -0.000328 0.59 -58.95 + 86. D(O 12,C 11,C 4,H 19) 179.94 0.000189 0.03 179.97 + 87. D(O 12,C 11,C 4,H 18) 59.58 0.000689 -0.51 59.07 + 88. D(O 8,C 11,C 4,H 20) 118.97 -0.000865 1.64 120.62 + 89. D(O 8,C 11,C 4,H 19) -1.54 -0.000348 1.08 -0.46 + 90. D(C 6,O 12,C 11,O 8) 4.48 -0.000538 2.27 6.75 + 91. D(C 6,O 12,C 11,C 4) -176.94 -0.001098 3.41 -173.52 + 92. D(C 11,O 12,C 6,C 5) 79.41 0.000306 -2.62 76.79 + 93. D(C 11,O 12,C 6,C 1) -104.45 0.000297 -2.93 -107.38 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.100426 -0.179911 0.299889 + C 0.771933 2.113603 -0.564081 + C 2.829189 0.973473 0.018864 + C 2.161550 2.126819 -0.415837 + C -3.658673 0.929574 -0.050188 + C 0.699329 -0.216685 0.156500 + C 0.051375 0.955223 -0.283448 + O 0.673953 -2.506695 0.879507 + O -1.935128 1.197717 1.666724 + O -1.328715 -1.525453 0.411210 + C 0.053307 -1.504725 0.487357 + C -2.271084 1.054853 0.496840 + O -1.336632 0.995089 -0.548862 + H -1.652368 -2.405662 0.697344 + H 2.595052 -1.082890 0.635825 + H 0.234424 2.990187 -0.904149 + H 3.906743 0.974692 0.138546 + H 2.716686 3.032222 -0.636207 + H -3.754596 -0.020474 -0.584483 + H -4.374910 0.976379 0.769392 + H -3.859681 1.731343 -0.768223 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.969229 -0.339983 0.566708 + 1 C 6.0000 0 12.011 1.458743 3.994131 -1.065959 + 2 C 6.0000 0 12.011 5.346392 1.839597 0.035647 + 3 C 6.0000 0 12.011 4.084737 4.019106 -0.785818 + 4 C 6.0000 0 12.011 -6.913890 1.756641 -0.094842 + 5 C 6.0000 0 12.011 1.321541 -0.409475 0.295741 + 6 C 6.0000 0 12.011 0.097085 1.805109 -0.535639 + 7 O 8.0000 0 15.999 1.273586 -4.736966 1.662027 + 8 O 8.0000 0 15.999 -3.656861 2.263358 3.149651 + 9 O 8.0000 0 15.999 -2.510908 -2.882689 0.777075 + 10 C 6.0000 0 12.011 0.100735 -2.843517 0.920972 + 11 C 6.0000 0 12.011 -4.291726 1.993382 0.938892 + 12 O 8.0000 0 15.999 -2.525869 1.880445 -1.037199 + 13 H 1.0000 0 1.008 -3.122524 -4.546043 1.317789 + 14 H 1.0000 0 1.008 4.903937 -2.046365 1.201536 + 15 H 1.0000 0 1.008 0.442998 5.650635 -1.708594 + 16 H 1.0000 0 1.008 7.382675 1.841900 0.261815 + 17 H 1.0000 0 1.008 5.133793 5.730069 -1.202258 + 18 H 1.0000 0 1.008 -7.095158 -0.038690 -1.104514 + 19 H 1.0000 0 1.008 -8.267382 1.845090 1.453940 + 20 H 1.0000 0 1.008 -7.293740 3.271765 -1.451731 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.787749 0.000 0.000 + C 1 2 0 1.392970 60.369 0.000 + C 2 1 3 1.397564 60.071 0.000 + C 2 1 3 4.614789 102.235 187.618 + C 1 2 3 1.408895 61.055 180.043 + C 2 1 3 1.392768 59.989 179.871 + O 6 1 2 2.401568 90.273 180.222 + O 5 2 1 2.447508 51.238 64.325 + O 8 6 1 2.278775 62.408 178.270 + C 8 6 1 1.242146 30.802 180.503 + C 9 5 2 1.225522 28.900 343.499 + O 12 9 5 1.403661 122.251 179.556 + H 10 8 6 0.980506 81.000 181.853 + H 1 2 3 1.082995 178.699 182.423 + H 2 1 3 1.083034 178.615 166.184 + H 3 1 2 1.084181 119.910 179.902 + H 4 2 1 1.084663 119.685 180.133 + H 5 2 1 1.094195 104.629 307.431 + H 5 2 1 1.089449 134.744 87.218 + H 5 2 1 1.094902 85.144 200.666 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.268082 0.000 0.000 + C 1 2 0 2.632332 60.369 0.000 + C 2 1 3 2.641012 60.071 0.000 + C 2 1 3 8.720688 102.235 187.618 + C 1 2 3 2.662425 61.055 180.043 + C 2 1 3 2.631951 59.989 179.871 + O 6 1 2 4.538305 90.273 180.222 + O 5 2 1 4.625120 51.238 64.325 + O 8 6 1 4.306261 62.408 178.270 + C 8 6 1 2.347316 30.802 180.503 + C 9 5 2 2.315901 28.900 343.499 + O 12 9 5 2.652535 122.251 179.556 + H 10 8 6 1.852888 81.000 181.853 + H 1 2 3 2.046563 178.699 182.423 + H 2 1 3 2.046638 178.615 166.184 + H 3 1 2 2.048806 119.910 179.902 + H 4 2 1 2.049717 119.685 180.133 + H 5 2 1 2.067730 104.629 307.431 + H 5 2 1 2.058760 134.744 87.218 + H 5 2 1 2.069066 85.144 200.666 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.519e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25859 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25859 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.32 (62.13%) +Average number of basis functions per batch ... 89.11 (67.00%) +Average number of large shells per batch ... 36.06 (71.65%) +Average number of large basis fcns per batch ... 65.31 (73.29%) +Maximum spatial batch extension ... 18.30, 20.46, 25.60 au +Average spatial batch extension ... 3.29, 3.55, 3.91 au + +Time for grid setup = 0.903 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4898027465 0.000000000000 0.01134308 0.00037802 0.0199634 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49128204 -0.0014792894 0.002555 0.002555 0.030699 0.001125 + *** Restarting incremental Fock matrix formation *** + 2 -648.49538278 -0.0041007403 0.001327 0.005005 0.004350 0.000226 + 3 -648.49552362 -0.0001408482 0.000376 0.001917 0.002395 0.000110 + 4 -648.49550539 0.0000182339 0.000978 0.001117 0.001681 0.000067 + 5 -648.49553077 -0.0000253829 0.000100 0.000525 0.000610 0.000023 + 6 -648.49552988 0.0000008903 0.000198 0.000355 0.000392 0.000015 + 7 -648.49553116 -0.0000012815 0.000016 0.000062 0.000075 0.000003 + 8 -648.49553116 0.0000000091 0.000024 0.000040 0.000047 0.000002 + 9 -648.49553118 -0.0000000216 0.000003 0.000010 0.000017 0.000001 + 10 -648.49553118 0.0000000010 0.000007 0.000008 0.000012 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97525 ( 1.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97525 +Total number of batches ... 1536 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.53 (56.22%) +Average number of basis functions per batch ... 80.97 (60.88%) +Average number of large shells per batch ... 32.00 (70.27%) +Average number of large basis fcns per batch ... 58.17 (71.85%) +Maximum spatial batch extension ... 18.12, 19.92, 21.44 au +Average spatial batch extension ... 2.24, 2.38, 2.49 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000395937 +Integrated number of electrons ... 94.000026801 +Previous integrated no of electrons ... 94.005144282 +Total Energy : -648.49513524 Eh -17646.44976 eV + Last Energy change ... -1.2056e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.4446e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495135240873 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000880246 -0.000504736 0.000403292 + 2 C : -0.002052168 -0.001292398 0.000542089 + 3 C : 0.000910348 -0.000741442 0.000151246 + 4 C : 0.000217572 0.000813516 -0.000412677 + 5 C : -0.000514581 -0.000446710 0.000197950 + 6 C : 0.000463334 0.000083343 0.001993077 + 7 C : 0.004683976 0.002589063 -0.000279740 + 8 O : 0.002189137 -0.001411467 0.004048609 + 9 O : 0.002010784 -0.000854500 -0.000167669 + 10 O : -0.003850098 -0.000817557 0.003442365 + 11 C : 0.001708069 0.001377501 -0.008915689 + 12 C : -0.002863482 0.001234532 -0.002058459 + 13 O : -0.001834186 -0.001142616 0.002290706 + 14 H : -0.000691771 0.001020464 -0.000447894 + 15 H : 0.000086836 0.000283643 -0.000191799 + 16 H : 0.000245098 0.000048323 0.000024160 + 17 H : -0.000126237 -0.000159403 -0.000006578 + 18 H : -0.000119592 -0.000079180 0.000079414 + 19 H : -0.000179505 0.000094067 -0.000483248 + 20 H : 0.000600084 -0.000074128 0.000066240 + 21 H : 0.000027361 -0.000093435 -0.000090076 + +Norm of the cartesian gradient ... 0.014464001 +RMS gradient ... 0.001822293 +MAX gradient ... 0.008915689 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.960 sec + +One electron gradient .... 0.309 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.656 sec ( 75.9%) +XC gradient .... 10.358 sec ( 22.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495135241 Eh +Current gradient norm .... 0.014464001 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994183350 +Lowest eigenvalues of augmented Hessian: + -0.000734363 0.012650939 0.013536378 0.015627589 0.018313280 +Length of the computed step .... 0.108330941 +The final length of the internal step .... 0.108330941 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0112333953 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0523651385 RMS(Int)= 1.4544967024 + Iter 1: RMS(Cart)= 0.0013729470 RMS(Int)= 0.0008337237 + Iter 2: RMS(Cart)= 0.0000708182 RMS(Int)= 0.0000207198 + Iter 3: RMS(Cart)= 0.0000040850 RMS(Int)= 0.0000026130 + Iter 4: RMS(Cart)= 0.0000002246 RMS(Int)= 0.0000000745 + Iter 5: RMS(Cart)= 0.0000000132 RMS(Int)= 0.0000000086 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change 0.00000863 0.00000500 NO + RMS gradient 0.00112002 0.00010000 NO + MAX gradient 0.00436307 0.00030000 NO + RMS step 0.01123340 0.00200000 NO + MAX step 0.05194976 0.00400000 NO + .................................................... + Max(Bonds) 0.0029 Max(Angles) 0.36 + Max(Dihed) 2.98 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3930 0.000105 0.0000 1.3930 + 2. B(C 3,C 2) 1.4018 0.001145 -0.0009 1.4009 + 3. B(C 3,C 1) 1.3976 0.000744 -0.0005 1.3971 + 4. B(C 5,C 0) 1.4089 -0.000675 0.0003 1.4092 + 5. B(C 6,C 5) 1.4095 -0.000422 0.0002 1.4097 + 6. B(C 6,C 1) 1.3928 -0.001796 0.0013 1.3941 + 7. B(C 10,C 5) 1.4785 -0.000308 0.0006 1.4791 + 8. B(C 10,O 9) 1.3843 0.004363 -0.0029 1.3814 + 9. B(C 10,O 7) 1.2421 0.003505 -0.0015 1.2407 + 10. B(C 11,O 8) 1.2255 0.000279 -0.0000 1.2255 + 11. B(C 11,C 4) 1.4968 0.000248 0.0001 1.4969 + 12. B(O 12,C 11) 1.4037 -0.001333 0.0008 1.4045 + 13. B(O 12,C 6) 1.4137 0.002747 -0.0015 1.4122 + 14. B(H 13,O 9) 0.9805 -0.000824 0.0010 0.9815 + 15. B(H 14,C 0) 1.0830 -0.000265 0.0003 1.0833 + 16. B(H 15,C 1) 1.0830 -0.000082 0.0001 1.0831 + 17. B(H 16,C 2) 1.0842 -0.000129 0.0001 1.0843 + 18. B(H 17,C 3) 1.0847 -0.000137 0.0002 1.0848 + 19. B(H 18,C 4) 1.0942 0.000180 -0.0002 1.0940 + 20. B(H 19,C 4) 1.0894 -0.000357 0.0005 1.0899 + 21. B(H 20,C 4) 1.0949 -0.000007 -0.0001 1.0948 + 22. A(C 5,C 0,H 14) 117.65 0.000346 0.04 117.69 + 23. A(C 2,C 0,C 5) 121.42 -0.000236 0.01 121.43 + 24. A(C 2,C 0,H 14) 120.93 -0.000110 -0.05 120.88 + 25. A(C 3,C 1,C 6) 120.06 -0.000415 0.04 120.10 + 26. A(C 6,C 1,H 15) 118.66 0.000447 0.00 118.67 + 27. A(C 3,C 1,H 15) 121.27 -0.000034 -0.04 121.23 + 28. A(C 3,C 2,H 16) 120.44 0.000283 -0.03 120.41 + 29. A(C 0,C 2,H 16) 119.91 -0.000010 0.01 119.92 + 30. A(C 0,C 2,C 3) 119.65 -0.000273 0.03 119.67 + 31. A(C 1,C 3,H 17) 119.69 -0.000005 0.02 119.70 + 32. A(C 1,C 3,C 2) 119.91 -0.000103 0.00 119.91 + 33. A(C 2,C 3,H 17) 120.40 0.000109 -0.02 120.38 + 34. A(H 18,C 4,H 20) 107.43 -0.000340 0.14 107.56 + 35. A(C 11,C 4,H 20) 110.40 0.000045 -0.03 110.37 + 36. A(H 18,C 4,H 19) 110.30 0.000188 -0.09 110.21 + 37. A(C 11,C 4,H 19) 109.33 -0.000721 0.09 109.42 + 38. A(H 19,C 4,H 20) 109.95 0.000304 -0.07 109.88 + 39. A(C 11,C 4,H 18) 109.41 0.000541 -0.03 109.39 + 40. A(C 0,C 5,C 10) 115.75 0.000317 -0.02 115.73 + 41. A(C 0,C 5,C 6) 117.85 0.000258 -0.00 117.85 + 42. A(C 6,C 5,C 10) 126.39 -0.000574 0.02 126.41 + 43. A(C 5,C 6,O 12) 122.23 -0.001937 0.20 122.43 + 44. A(C 1,C 6,O 12) 116.53 0.001157 -0.11 116.42 + 45. A(C 1,C 6,C 5) 121.10 0.000769 -0.08 121.03 + 46. A(C 10,O 9,H 13) 109.08 0.001896 -0.32 108.77 + 47. A(O 7,C 10,O 9) 120.27 0.000645 -0.06 120.21 + 48. A(C 5,C 10,O 9) 115.91 0.000468 -0.07 115.84 + 49. A(C 5,C 10,O 7) 123.72 -0.001366 0.12 123.83 + 50. A(C 4,C 11,O 12) 109.96 0.001504 -0.14 109.82 + 51. A(C 4,C 11,O 8) 127.79 0.001518 -0.23 127.56 + 52. A(O 8,C 11,O 12) 122.25 -0.003017 0.36 122.62 + 53. A(C 6,O 12,C 11) 120.99 0.001737 -0.30 120.69 + 54. D(C 3,C 2,C 0,H 14) 179.92 0.000160 -0.25 179.67 + 55. D(H 16,C 2,C 0,C 5) 179.95 0.000018 0.04 179.99 + 56. D(H 16,C 2,C 0,H 14) -0.16 0.000040 -0.07 -0.23 + 57. D(C 3,C 2,C 0,C 5) 0.03 0.000138 -0.14 -0.11 + 58. D(H 17,C 3,C 1,C 6) 179.99 -0.000097 0.17 180.16 + 59. D(C 1,C 3,C 2,H 16) -179.89 -0.000026 0.01 -179.88 + 60. D(C 2,C 3,C 1,C 6) -0.15 -0.000053 0.12 -0.03 + 61. D(H 17,C 3,C 2,H 16) -0.04 0.000018 -0.04 -0.07 + 62. D(H 17,C 3,C 2,C 0) 179.88 -0.000103 0.14 180.02 + 63. D(C 2,C 3,C 1,H 15) -179.63 0.000179 -0.22 -179.85 + 64. D(H 17,C 3,C 1,H 15) 0.52 0.000135 -0.17 0.35 + 65. D(C 1,C 3,C 2,C 0) 0.02 -0.000148 0.19 0.21 + 66. D(C 6,C 5,C 0,H 14) -179.86 0.000048 -0.11 -179.96 + 67. D(C 10,C 5,C 0,C 2) 179.94 0.000380 -0.67 179.26 + 68. D(C 6,C 5,C 0,C 2) 0.04 0.000069 -0.22 -0.18 + 69. D(C 10,C 5,C 0,H 14) 0.04 0.000360 -0.56 -0.52 + 70. D(O 12,C 6,C 5,C 10) -4.41 -0.000759 1.32 -3.09 + 71. D(C 1,C 6,C 5,C 10) 179.94 -0.000626 1.03 180.97 + 72. D(C 1,C 6,C 5,C 0) -0.17 -0.000276 0.53 0.37 + 73. D(O 12,C 6,C 1,H 15) 3.83 0.000297 -0.43 3.40 + 74. D(O 12,C 6,C 1,C 3) -175.66 0.000525 -0.78 -176.43 + 75. D(O 12,C 6,C 5,C 0) 175.48 -0.000410 0.83 176.30 + 76. D(C 5,C 6,C 1,H 15) 179.71 0.000041 -0.15 179.56 + 77. D(C 5,C 6,C 1,C 3) 0.23 0.000270 -0.49 -0.26 + 78. D(O 7,C 10,O 9,H 13) -0.34 -0.002300 1.72 1.38 + 79. D(C 5,C 10,O 9,H 13) -176.85 0.002187 -1.67 -178.53 + 80. D(O 9,C 10,C 5,C 6) -3.18 -0.002418 2.49 -0.69 + 81. D(O 9,C 10,C 5,C 0) 176.93 -0.002761 2.98 179.91 + 82. D(O 7,C 10,C 5,C 6) -179.55 0.002160 -1.08 -180.63 + 83. D(O 7,C 10,C 5,C 0) 0.56 0.001817 -0.59 -0.03 + 84. D(O 8,C 11,C 4,H 18) -121.34 0.000200 0.05 -121.29 + 85. D(O 12,C 11,C 4,H 20) -58.97 -0.000510 0.52 -58.45 + 86. D(O 12,C 11,C 4,H 19) 179.95 -0.000450 0.57 180.52 + 87. D(O 12,C 11,C 4,H 18) 59.06 -0.000569 0.65 59.70 + 88. D(O 8,C 11,C 4,H 20) 120.63 0.000259 -0.08 120.56 + 89. D(O 8,C 11,C 4,H 19) -0.45 0.000319 -0.03 -0.47 + 90. D(C 6,O 12,C 11,O 8) 6.80 -0.001001 1.18 7.97 + 91. D(C 6,O 12,C 11,C 4) -173.58 -0.000262 0.58 -173.00 + 92. D(C 11,O 12,C 6,C 5) 76.78 -0.001089 1.70 78.48 + 93. D(C 11,O 12,C 6,C 1) -107.38 -0.001225 1.98 -105.40 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.097496 -0.176769 0.321223 + C 0.765414 2.101031 -0.576356 + C 2.822232 0.978141 0.035923 + C 2.153246 2.122422 -0.417358 + C -3.657603 0.939763 -0.027164 + C 0.697603 -0.222890 0.166300 + C 0.046164 0.942865 -0.285289 + O 0.680589 -2.518920 0.873484 + O -1.927503 1.298815 1.663062 + O -1.314382 -1.564996 0.340102 + C 0.058143 -1.516944 0.488973 + C -2.266203 1.091044 0.503768 + O -1.340984 0.982097 -0.547251 + H -1.629401 -2.456788 0.602445 + H 2.595414 -1.074230 0.667840 + H 0.226833 2.972633 -0.927648 + H 3.898925 0.986426 0.164101 + H 2.706272 3.027945 -0.643224 + H -3.759450 -0.038979 -0.505239 + H -4.370305 1.034687 0.791981 + H -3.860320 1.701328 -0.787154 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.963693 -0.334046 0.607023 + 1 C 6.0000 0 12.011 1.446423 3.970373 -1.089155 + 2 C 6.0000 0 12.011 5.333245 1.848419 0.067884 + 3 C 6.0000 0 12.011 4.069046 4.010796 -0.788692 + 4 C 6.0000 0 12.011 -6.911869 1.775895 -0.051333 + 5 C 6.0000 0 12.011 1.318279 -0.421201 0.314262 + 6 C 6.0000 0 12.011 0.087238 1.781756 -0.539117 + 7 O 8.0000 0 15.999 1.286126 -4.760070 1.650646 + 8 O 8.0000 0 15.999 -3.642453 2.454405 3.142733 + 9 O 8.0000 0 15.999 -2.483821 -2.957414 0.642700 + 10 C 6.0000 0 12.011 0.109875 -2.866610 0.924025 + 11 C 6.0000 0 12.011 -4.282504 2.061774 0.951983 + 12 O 8.0000 0 15.999 -2.534092 1.855895 -1.034155 + 13 H 1.0000 0 1.008 -3.079122 -4.642656 1.138455 + 14 H 1.0000 0 1.008 4.904621 -2.030000 1.262035 + 15 H 1.0000 0 1.008 0.428652 5.617462 -1.753001 + 16 H 1.0000 0 1.008 7.367900 1.864074 0.310106 + 17 H 1.0000 0 1.008 5.114112 5.721986 -1.215517 + 18 H 1.0000 0 1.008 -7.104330 -0.073659 -0.954764 + 19 H 1.0000 0 1.008 -8.258679 1.955276 1.496628 + 20 H 1.0000 0 1.008 -7.294948 3.215043 -1.487505 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.787196 0.000 0.000 + C 1 2 0 1.393003 60.340 0.000 + C 2 1 3 1.397074 60.072 0.107 + C 2 1 3 4.605783 102.387 188.584 + C 1 2 3 1.409194 61.090 180.003 + C 2 1 3 1.394055 60.026 180.182 + O 6 1 2 2.402531 90.341 179.265 + O 5 2 1 2.445206 50.649 66.204 + O 8 6 1 2.274725 62.382 179.936 + C 8 6 1 1.240662 30.741 179.981 + C 9 5 2 1.225500 29.033 343.083 + O 12 9 5 1.404472 122.615 178.879 + H 10 8 6 0.981506 80.664 181.380 + H 1 2 3 1.083282 178.765 188.766 + H 2 1 3 1.083128 178.674 170.592 + H 3 1 2 1.084328 119.916 179.984 + H 4 2 1 1.084815 119.703 180.088 + H 5 2 1 1.094013 105.240 309.727 + H 5 2 1 1.089933 134.075 89.383 + H 5 2 1 1.094833 85.392 202.762 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.267038 0.000 0.000 + C 1 2 0 2.632394 60.340 0.000 + C 2 1 3 2.640088 60.072 0.107 + C 2 1 3 8.703668 102.387 188.584 + C 1 2 3 2.662990 61.090 180.003 + C 2 1 3 2.634382 60.026 180.182 + O 6 1 2 4.540125 90.341 179.265 + O 5 2 1 4.620770 50.649 66.204 + O 8 6 1 4.298607 62.382 179.936 + C 8 6 1 2.344512 30.741 179.981 + C 9 5 2 2.315860 29.033 343.083 + O 12 9 5 2.654067 122.615 178.879 + H 10 8 6 1.854777 80.664 181.380 + H 1 2 3 2.047107 178.765 188.766 + H 2 1 3 2.046815 178.674 170.592 + H 3 1 2 2.049082 119.916 179.984 + H 4 2 1 2.050004 119.703 180.088 + H 5 2 1 2.067384 105.240 309.727 + H 5 2 1 2.059675 134.075 89.383 + H 5 2 1 2.068934 85.392 202.762 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.503e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25856 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25856 +Total number of batches ... 416 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.27 (62.07%) +Average number of basis functions per batch ... 88.96 (66.89%) +Average number of large shells per batch ... 36.06 (71.72%) +Average number of large basis fcns per batch ... 65.31 (73.41%) +Maximum spatial batch extension ... 18.31, 20.25, 25.60 au +Average spatial batch extension ... 3.27, 3.51, 3.97 au + +Time for grid setup = 0.855 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4902893153 0.000000000000 0.00766107 0.00026315 0.0379021 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49167420 -0.0013848843 0.002043 0.002043 0.024825 0.000815 + *** Restarting incremental Fock matrix formation *** + 2 -648.49551924 -0.0038450421 0.001792 0.004045 0.005351 0.000203 + 3 -648.49564536 -0.0001261204 0.000888 0.003055 0.003595 0.000146 + 4 -648.49560789 0.0000374739 0.001850 0.002090 0.002743 0.000097 + 5 -648.49565870 -0.0000508097 0.000159 0.000390 0.000655 0.000025 + 6 -648.49565769 0.0000010063 0.000257 0.000244 0.000442 0.000015 + 7 -648.49565932 -0.0000016272 0.000028 0.000086 0.000141 0.000005 + 8 -648.49565928 0.0000000393 0.000055 0.000061 0.000098 0.000003 + 9 -648.49565934 -0.0000000578 0.000007 0.000021 0.000059 0.000002 + 10 -648.49565933 0.0000000030 0.000012 0.000016 0.000037 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97531 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97531 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.50 (56.17%) +Average number of basis functions per batch ... 80.85 (60.79%) +Average number of large shells per batch ... 31.90 (70.13%) +Average number of large basis fcns per batch ... 58.05 (71.80%) +Maximum spatial batch extension ... 18.54, 18.39, 19.48 au +Average spatial batch extension ... 2.28, 2.37, 2.52 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000202701 +Integrated number of electrons ... 94.000023384 +Previous integrated no of electrons ... 94.003801891 +Total Energy : -648.49545664 Eh -17646.45850 eV + Last Energy change ... -4.9157e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.1026e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495456638736 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000821198 -0.000540786 0.000271603 + 2 C : -0.001542748 -0.000762051 -0.000082317 + 3 C : 0.000378776 -0.000040291 0.000053998 + 4 C : 0.000240014 0.000197640 -0.000108075 + 5 C : -0.000018098 -0.000225283 -0.000068695 + 6 C : 0.000566984 -0.000101241 0.000381354 + 7 C : 0.002496228 0.000882720 0.000127505 + 8 O : 0.000850338 -0.000794880 0.000670611 + 9 O : 0.000399989 0.000485001 -0.000072747 + 10 O : -0.001147759 -0.001334466 0.000081256 + 11 C : 0.000469392 0.001230983 -0.001299913 + 12 C : -0.000762113 0.000330534 -0.000491388 + 13 O : -0.001199933 0.000008827 0.000770057 + 14 H : -0.000398887 0.000355881 -0.000009912 + 15 H : 0.000273828 0.000209018 -0.000089048 + 16 H : 0.000285169 0.000146642 0.000018266 + 17 H : -0.000020596 -0.000099723 -0.000060586 + 18 H : -0.000039317 -0.000016973 0.000084726 + 19 H : -0.000196234 0.000009824 -0.000214077 + 20 H : 0.000256849 -0.000080313 0.000151601 + 21 H : -0.000043275 0.000069247 0.000057259 + +Norm of the cartesian gradient ... 0.004924660 +RMS gradient ... 0.000620449 +MAX gradient ... 0.002496228 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.738 sec + +One electron gradient .... 0.304 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.588 sec ( 76.1%) +XC gradient .... 10.255 sec ( 21.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495456639 Eh +Current gradient norm .... 0.004924660 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997826586 +Lowest eigenvalues of augmented Hessian: + -0.000149408 0.012562542 0.013717563 0.015625092 0.018361355 +Length of the computed step .... 0.066038176 +The final length of the internal step .... 0.066038176 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0068478398 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0265697349 RMS(Int)= 0.6513451587 + Iter 1: RMS(Cart)= 0.0005047060 RMS(Int)= 0.0002905258 + Iter 2: RMS(Cart)= 0.0000178085 RMS(Int)= 0.0000051505 + Iter 3: RMS(Cart)= 0.0000006996 RMS(Int)= 0.0000003597 + Iter 4: RMS(Cart)= 0.0000000277 RMS(Int)= 0.0000000090 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00032140 0.00000500 NO + RMS gradient 0.00046581 0.00010000 NO + MAX gradient 0.00156493 0.00030000 NO + RMS step 0.00684784 0.00200000 NO + MAX step 0.03022611 0.00400000 NO + .................................................... + Max(Bonds) 0.0021 Max(Angles) 0.29 + Max(Dihed) 1.73 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3930 0.000136 -0.0000 1.3930 + 2. B(C 3,C 2) 1.4009 0.000170 -0.0005 1.4004 + 3. B(C 3,C 1) 1.3971 0.000311 -0.0004 1.3967 + 4. B(C 5,C 0) 1.4092 -0.000307 0.0002 1.4094 + 5. B(C 6,C 5) 1.4097 0.000763 -0.0007 1.4090 + 6. B(C 6,C 1) 1.3941 -0.000915 0.0012 1.3952 + 7. B(C 10,C 5) 1.4791 0.000427 -0.0001 1.4790 + 8. B(C 10,O 9) 1.3814 0.001556 -0.0021 1.3793 + 9. B(C 10,O 7) 1.2407 0.001272 -0.0011 1.2396 + 10. B(C 11,O 8) 1.2255 0.000110 -0.0000 1.2255 + 11. B(C 11,C 4) 1.4969 0.000083 0.0003 1.4972 + 12. B(O 12,C 11) 1.4045 -0.000252 0.0003 1.4048 + 13. B(O 12,C 6) 1.4122 0.001565 -0.0014 1.4108 + 14. B(H 13,O 9) 0.9815 -0.000203 0.0007 0.9822 + 15. B(H 14,C 0) 1.0833 -0.000085 0.0002 1.0835 + 16. B(H 15,C 1) 1.0831 -0.000021 0.0001 1.0832 + 17. B(H 16,C 2) 1.0843 -0.000031 0.0001 1.0844 + 18. B(H 17,C 3) 1.0848 -0.000045 0.0001 1.0849 + 19. B(H 18,C 4) 1.0940 0.000116 -0.0002 1.0938 + 20. B(H 19,C 4) 1.0899 -0.000072 0.0003 1.0902 + 21. B(H 20,C 4) 1.0948 0.000024 -0.0001 1.0948 + 22. A(C 5,C 0,H 14) 117.69 0.000323 0.03 117.72 + 23. A(C 2,C 0,C 5) 121.43 0.000072 -0.02 121.41 + 24. A(C 2,C 0,H 14) 120.88 -0.000395 -0.01 120.87 + 25. A(C 3,C 1,C 6) 120.10 -0.000070 0.02 120.12 + 26. A(C 6,C 1,H 15) 118.67 0.000359 -0.01 118.65 + 27. A(C 3,C 1,H 15) 121.23 -0.000288 -0.00 121.23 + 28. A(C 3,C 2,H 16) 120.41 0.000090 -0.02 120.39 + 29. A(C 0,C 2,H 16) 119.92 -0.000040 0.01 119.92 + 30. A(C 0,C 2,C 3) 119.67 -0.000050 0.02 119.69 + 31. A(C 1,C 3,H 17) 119.70 -0.000014 0.02 119.72 + 32. A(C 1,C 3,C 2) 119.92 -0.000005 0.00 119.92 + 33. A(C 2,C 3,H 17) 120.38 0.000018 -0.02 120.37 + 34. A(H 18,C 4,H 20) 107.56 -0.000138 0.12 107.68 + 35. A(C 11,C 4,H 20) 110.37 0.000030 -0.02 110.34 + 36. A(H 18,C 4,H 19) 110.21 0.000021 -0.07 110.14 + 37. A(C 11,C 4,H 19) 109.42 -0.000465 0.10 109.52 + 38. A(H 19,C 4,H 20) 109.88 0.000132 -0.06 109.82 + 39. A(C 11,C 4,H 18) 109.39 0.000432 -0.07 109.32 + 40. A(C 0,C 5,C 10) 115.73 -0.000864 0.12 115.85 + 41. A(C 0,C 5,C 6) 117.85 -0.000226 0.05 117.90 + 42. A(C 6,C 5,C 10) 126.41 0.001089 -0.17 126.25 + 43. A(C 5,C 6,O 12) 122.43 0.000486 -0.02 122.42 + 44. A(C 1,C 6,O 12) 116.42 -0.000766 0.08 116.50 + 45. A(C 1,C 6,C 5) 121.03 0.000279 -0.06 120.97 + 46. A(C 10,O 9,H 13) 108.77 0.000873 -0.29 108.47 + 47. A(O 7,C 10,O 9) 120.25 -0.000303 0.04 120.29 + 48. A(C 5,C 10,O 9) 115.88 0.001294 -0.18 115.70 + 49. A(C 5,C 10,O 7) 123.87 -0.000991 0.16 124.03 + 50. A(C 4,C 11,O 12) 109.82 0.000533 -0.09 109.73 + 51. A(C 4,C 11,O 8) 127.56 0.000201 -0.15 127.40 + 52. A(O 8,C 11,O 12) 122.62 -0.000735 0.24 122.86 + 53. A(C 6,O 12,C 11) 120.69 0.000750 -0.28 120.41 + 54. D(C 3,C 2,C 0,H 14) 179.67 -0.000129 0.24 179.92 + 55. D(H 16,C 2,C 0,C 5) 179.99 0.000082 -0.16 179.83 + 56. D(H 16,C 2,C 0,H 14) -0.24 -0.000062 0.13 -0.11 + 57. D(C 3,C 2,C 0,C 5) -0.10 0.000015 -0.04 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.84 0.000075 -0.12 -179.95 + 59. D(C 1,C 3,C 2,H 16) -179.88 -0.000035 0.10 -179.78 + 60. D(C 2,C 3,C 1,C 6) -0.03 0.000027 -0.03 -0.07 + 61. D(H 17,C 3,C 2,H 16) -0.07 -0.000084 0.18 0.10 + 62. D(H 17,C 3,C 2,C 0) -179.98 -0.000016 0.06 -179.92 + 63. D(C 2,C 3,C 1,H 15) -179.85 -0.000076 0.09 -179.76 + 64. D(H 17,C 3,C 1,H 15) 0.34 -0.000028 0.01 0.36 + 65. D(C 1,C 3,C 2,C 0) 0.21 0.000032 -0.02 0.20 + 66. D(C 6,C 5,C 0,H 14) -179.97 0.000026 -0.13 -180.10 + 67. D(C 10,C 5,C 0,C 2) 179.27 -0.000273 0.52 179.79 + 68. D(C 6,C 5,C 0,C 2) -0.18 -0.000115 0.16 -0.02 + 69. D(C 10,C 5,C 0,H 14) -0.51 -0.000132 0.23 -0.28 + 70. D(O 12,C 6,C 5,C 10) -3.09 0.000307 -0.46 -3.54 + 71. D(C 1,C 6,C 5,C 10) -179.02 0.000366 -0.61 -179.64 + 72. D(C 1,C 6,C 5,C 0) 0.36 0.000176 -0.21 0.15 + 73. D(O 12,C 6,C 1,H 15) 3.39 -0.000025 -0.12 3.27 + 74. D(O 12,C 6,C 1,C 3) -176.43 -0.000125 0.01 -176.43 + 75. D(O 12,C 6,C 5,C 0) 176.30 0.000117 -0.05 176.25 + 76. D(C 5,C 6,C 1,H 15) 179.56 -0.000034 0.02 179.58 + 77. D(C 5,C 6,C 1,C 3) -0.26 -0.000134 0.15 -0.11 + 78. D(O 7,C 10,O 9,H 13) 1.39 0.000020 0.30 1.69 + 79. D(C 5,C 10,O 9,H 13) -178.54 0.000219 -0.79 -179.33 + 80. D(O 9,C 10,C 5,C 6) -0.70 0.000003 0.24 -0.46 + 81. D(O 9,C 10,C 5,C 0) 179.91 0.000187 -0.16 179.75 + 82. D(O 7,C 10,C 5,C 6) 179.38 0.000210 -0.89 178.48 + 83. D(O 7,C 10,C 5,C 0) -0.02 0.000394 -1.29 -1.31 + 84. D(O 8,C 11,C 4,H 18) -121.30 -0.000102 0.57 -120.73 + 85. D(O 12,C 11,C 4,H 20) -58.45 -0.000166 0.38 -58.06 + 86. D(O 12,C 11,C 4,H 19) -179.47 -0.000048 0.40 -179.07 + 87. D(O 12,C 11,C 4,H 18) 59.71 -0.000054 0.47 60.17 + 88. D(O 8,C 11,C 4,H 20) 120.55 -0.000214 0.48 121.03 + 89. D(O 8,C 11,C 4,H 19) -0.48 -0.000096 0.50 0.03 + 90. D(C 6,O 12,C 11,O 8) 7.96 0.000471 -1.17 6.79 + 91. D(C 6,O 12,C 11,C 4) -172.99 0.000436 -1.05 -174.03 + 92. D(C 11,O 12,C 6,C 5) 78.48 0.000925 -1.73 76.75 + 93. D(C 11,O 12,C 6,C 1) -105.40 0.000906 -1.58 -106.99 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.097001 -0.173081 0.321610 + C 0.767383 2.102883 -0.583381 + C 2.822395 0.980671 0.033380 + C 2.154727 2.123799 -0.423350 + C -3.654693 0.940626 -0.030796 + C 0.696863 -0.218184 0.166882 + C 0.046256 0.944967 -0.290377 + O 0.669185 -2.513785 0.877419 + O -1.923309 1.220295 1.671114 + O -1.318830 -1.544746 0.355856 + C 0.052001 -1.505955 0.503349 + C -2.261469 1.060508 0.504116 + O -1.339378 0.982883 -0.552861 + H -1.634701 -2.437617 0.616007 + H 2.594079 -1.068648 0.674833 + H 0.229883 2.973500 -0.938929 + H 3.898898 0.989538 0.163778 + H 2.708988 3.027896 -0.652376 + H -3.766227 -0.022352 -0.537337 + H -4.367948 1.017775 0.790097 + H -3.848926 1.727707 -0.766515 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.962758 -0.327076 0.607755 + 1 C 6.0000 0 12.011 1.450144 3.973873 -1.102431 + 2 C 6.0000 0 12.011 5.333553 1.853200 0.063079 + 3 C 6.0000 0 12.011 4.071845 4.013398 -0.800015 + 4 C 6.0000 0 12.011 -6.906369 1.777526 -0.058195 + 5 C 6.0000 0 12.011 1.316880 -0.412307 0.315361 + 6 C 6.0000 0 12.011 0.087411 1.785728 -0.548733 + 7 O 8.0000 0 15.999 1.264577 -4.750365 1.658081 + 8 O 8.0000 0 15.999 -3.634527 2.306024 3.157948 + 9 O 8.0000 0 15.999 -2.492228 -2.919148 0.672470 + 10 C 6.0000 0 12.011 0.098268 -2.845842 0.951193 + 11 C 6.0000 0 12.011 -4.273557 2.004071 0.952642 + 12 O 8.0000 0 15.999 -2.531057 1.857379 -1.044756 + 13 H 1.0000 0 1.008 -3.089138 -4.606428 1.164084 + 14 H 1.0000 0 1.008 4.902099 -2.019452 1.275250 + 15 H 1.0000 0 1.008 0.434416 5.619100 -1.774319 + 16 H 1.0000 0 1.008 7.367850 1.869956 0.309496 + 17 H 1.0000 0 1.008 5.119246 5.721894 -1.232812 + 18 H 1.0000 0 1.008 -7.117138 -0.042240 -1.015420 + 19 H 1.0000 0 1.008 -8.254226 1.923317 1.493067 + 20 H 1.0000 0 1.008 -7.273415 3.264893 -1.448503 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.786917 0.000 0.000 + C 1 2 0 1.392988 60.320 0.000 + C 2 1 3 1.396700 60.074 0.099 + C 2 1 3 4.605535 102.300 188.594 + C 1 2 3 1.409384 61.087 179.949 + C 2 1 3 1.395223 60.042 180.130 + O 6 1 2 2.403209 90.547 179.176 + O 5 2 1 2.443850 51.276 63.726 + O 8 6 1 2.272283 62.280 179.476 + C 8 6 1 1.239583 30.670 178.820 + C 9 5 2 1.225466 29.121 342.905 + O 12 9 5 1.404806 122.860 178.997 + H 10 8 6 0.982176 80.380 180.989 + H 1 2 3 1.083463 178.805 179.280 + H 2 1 3 1.083187 178.663 167.391 + H 3 1 2 1.084409 119.923 179.879 + H 4 2 1 1.084919 119.719 180.015 + H 5 2 1 1.093779 105.339 307.709 + H 5 2 1 1.090206 134.480 88.039 + H 5 2 1 1.094762 84.738 200.794 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.266510 0.000 0.000 + C 1 2 0 2.632367 60.320 0.000 + C 2 1 3 2.639381 60.074 0.099 + C 2 1 3 8.703199 102.300 188.594 + C 1 2 3 2.663349 61.087 179.949 + C 2 1 3 2.636589 60.042 180.130 + O 6 1 2 4.541407 90.547 179.176 + O 5 2 1 4.618207 51.276 63.726 + O 8 6 1 4.293992 62.280 179.476 + C 8 6 1 2.342472 30.670 178.820 + C 9 5 2 2.315796 29.121 342.905 + O 12 9 5 2.654699 122.860 178.997 + H 10 8 6 1.856044 80.380 180.989 + H 1 2 3 2.047449 178.805 179.280 + H 2 1 3 2.046927 178.663 167.391 + H 3 1 2 2.049236 119.923 179.879 + H 4 2 1 2.050200 119.719 180.015 + H 5 2 1 2.066943 105.339 307.709 + H 5 2 1 2.060192 134.480 88.039 + H 5 2 1 2.068801 84.738 200.794 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.504e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25865 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25865 +Total number of batches ... 416 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.48 (62.32%) +Average number of basis functions per batch ... 89.30 (67.14%) +Average number of large shells per batch ... 36.26 (71.83%) +Average number of large basis fcns per batch ... 65.73 (73.61%) +Maximum spatial batch extension ... 18.31, 20.23, 25.60 au +Average spatial batch extension ... 3.25, 3.50, 3.88 au + +Time for grid setup = 0.858 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4939554932 0.000000000000 0.00565040 0.00014491 0.0278711 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49443296 -0.0004774672 0.001606 0.001606 0.018355 0.000457 + *** Restarting incremental Fock matrix formation *** + 2 -648.49575317 -0.0013202060 0.001318 0.002163 0.003975 0.000115 + 3 -648.49579583 -0.0000426654 0.000278 0.000951 0.001317 0.000049 + 4 -648.49579157 0.0000042636 0.000673 0.000689 0.000971 0.000031 + 5 -648.49579773 -0.0000061650 0.000060 0.000176 0.000349 0.000011 + 6 -648.49579756 0.0000001755 0.000089 0.000138 0.000200 0.000007 + 7 -648.49579785 -0.0000002969 0.000010 0.000025 0.000058 0.000003 + 8 -648.49579785 0.0000000052 0.000015 0.000022 0.000040 0.000002 + 9 -648.49579786 -0.0000000104 0.000006 0.000016 0.000032 0.000001 + 10 -648.49579786 0.0000000013 0.000009 0.000011 0.000019 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97525 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97525 +Total number of batches ... 1535 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.58 (56.27%) +Average number of basis functions per batch ... 81.03 (60.93%) +Average number of large shells per batch ... 31.99 (70.19%) +Average number of large basis fcns per batch ... 58.18 (71.80%) +Maximum spatial batch extension ... 17.79, 19.01, 19.57 au +Average spatial batch extension ... 2.26, 2.38, 2.54 au + +Final grid set up in 3.5 sec +Final integration ... done ( 2.1 sec) +Change in XC energy ... 0.000291636 +Integrated number of electrons ... 94.000010532 +Previous integrated no of electrons ... 94.004272248 +Total Energy : -648.49550622 Eh -17646.45985 eV + Last Energy change ... -2.3847e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1677e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495506224883 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000597208 -0.000480156 -0.000095905 + 2 C : -0.000599775 -0.000162199 0.000285200 + 3 C : 0.000017927 0.000373114 -0.000054703 + 4 C : 0.000264863 -0.000048408 0.000101544 + 5 C : 0.000018378 -0.000351967 -0.000313252 + 6 C : -0.000075069 -0.000055578 -0.000913186 + 7 C : 0.000987026 0.000463283 0.000192257 + 8 O : -0.000103645 0.000011449 -0.000798856 + 9 O : -0.000194467 -0.000000468 0.000593533 + 10 O : 0.000219261 0.000534290 -0.000428241 + 11 C : -0.000577618 0.000217530 0.001996247 + 12 C : 0.000806563 0.000305924 -0.000795649 + 13 O : -0.000867855 -0.001259036 -0.000123281 + 14 H : 0.000107261 -0.000248536 0.000050841 + 15 H : 0.000343784 0.000177033 0.000026239 + 16 H : 0.000327178 0.000160159 -0.000013359 + 17 H : 0.000014756 -0.000028749 0.000012755 + 18 H : 0.000048271 -0.000013289 -0.000014715 + 19 H : -0.000043639 0.000139044 0.000084543 + 20 H : -0.000048798 -0.000029780 0.000154757 + 21 H : -0.000017215 0.000196626 0.000225806 + +Norm of the cartesian gradient ... 0.003706901 +RMS gradient ... 0.000467026 +MAX gradient ... 0.001996247 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.274 sec + +One electron gradient .... 0.303 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.022 sec ( 75.7%) +XC gradient .... 10.358 sec ( 22.4%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495506225 Eh +Current gradient norm .... 0.003706901 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999322232 +Lowest eigenvalues of augmented Hessian: + -0.000052624 0.011476446 0.013852233 0.015729153 0.018498690 +Length of the computed step .... 0.036836321 +The final length of the internal step .... 0.036836321 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0038197485 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0054303666 RMS(Int)= 0.0038196998 + Iter 1: RMS(Cart)= 0.0000324088 RMS(Int)= 0.0000175491 + Iter 2: RMS(Cart)= 0.0000002666 RMS(Int)= 0.0000001629 + Iter 3: RMS(Cart)= 0.0000000026 RMS(Int)= 0.0000000015 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00004959 0.00000500 NO + RMS gradient 0.00031374 0.00010000 NO + MAX gradient 0.00126265 0.00030000 NO + RMS step 0.00381975 0.00200000 NO + MAX step 0.01383301 0.00400000 NO + .................................................... + Max(Bonds) 0.0009 Max(Angles) 0.17 + Max(Dihed) 0.79 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3930 0.000300 -0.0003 1.3927 + 2. B(C 3,C 2) 1.4004 -0.000151 0.0002 1.4006 + 3. B(C 3,C 1) 1.3967 0.000191 -0.0002 1.3965 + 4. B(C 5,C 0) 1.4094 -0.000117 0.0003 1.4097 + 5. B(C 6,C 5) 1.4090 -0.000702 0.0005 1.4095 + 6. B(C 6,C 1) 1.3952 -0.000052 0.0001 1.3953 + 7. B(C 10,C 5) 1.4790 -0.000135 -0.0003 1.4787 + 8. B(C 10,O 9) 1.3793 -0.000297 0.0003 1.3796 + 9. B(C 10,O 7) 1.2396 -0.000308 0.0002 1.2397 + 10. B(C 11,O 8) 1.2255 0.000499 -0.0002 1.2253 + 11. B(C 11,C 4) 1.4972 0.000064 -0.0004 1.4968 + 12. B(O 12,C 11) 1.4048 -0.000417 0.0005 1.4053 + 13. B(O 12,C 6) 1.4108 0.000382 -0.0009 1.4099 + 14. B(H 13,O 9) 0.9822 0.000199 -0.0003 0.9819 + 15. B(H 14,C 0) 1.0835 0.000010 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 -0.000020 0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 0.000013 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000024 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0938 -0.000147 0.0001 1.0939 + 20. B(H 19,C 4) 1.0902 0.000137 -0.0002 1.0900 + 21. B(H 20,C 4) 1.0948 0.000001 0.0000 1.0948 + 22. A(C 5,C 0,H 14) 117.72 0.000497 -0.14 117.58 + 23. A(C 2,C 0,C 5) 121.41 -0.000192 0.03 121.44 + 24. A(C 2,C 0,H 14) 120.87 -0.000304 0.11 120.98 + 25. A(C 3,C 1,C 6) 120.12 -0.000234 0.03 120.14 + 26. A(C 6,C 1,H 15) 118.65 0.000488 -0.11 118.54 + 27. A(C 3,C 1,H 15) 121.23 -0.000255 0.08 121.31 + 28. A(C 3,C 2,H 16) 120.39 -0.000019 0.01 120.39 + 29. A(C 0,C 2,H 16) 119.92 -0.000054 0.01 119.93 + 30. A(C 0,C 2,C 3) 119.69 0.000073 -0.02 119.67 + 31. A(C 1,C 3,H 17) 119.72 0.000059 -0.01 119.70 + 32. A(C 1,C 3,C 2) 119.92 -0.000050 0.00 119.92 + 33. A(C 2,C 3,H 17) 120.37 -0.000008 0.01 120.38 + 34. A(H 18,C 4,H 20) 107.68 0.000115 -0.11 107.57 + 35. A(C 11,C 4,H 20) 110.34 -0.000113 0.03 110.37 + 36. A(H 18,C 4,H 19) 110.14 -0.000025 0.05 110.19 + 37. A(C 11,C 4,H 19) 109.52 -0.000116 0.04 109.56 + 38. A(H 19,C 4,H 20) 109.82 -0.000017 0.06 109.88 + 39. A(C 11,C 4,H 18) 109.32 0.000161 -0.06 109.26 + 40. A(C 0,C 5,C 10) 115.85 0.000807 -0.07 115.78 + 41. A(C 0,C 5,C 6) 117.90 0.000080 -0.02 117.88 + 42. A(C 6,C 5,C 10) 126.25 -0.000886 0.09 126.34 + 43. A(C 5,C 6,O 12) 122.42 -0.001263 0.11 122.53 + 44. A(C 1,C 6,O 12) 116.50 0.000938 -0.08 116.42 + 45. A(C 1,C 6,C 5) 120.97 0.000325 -0.03 120.94 + 46. A(C 10,O 9,H 13) 108.47 -0.000335 0.11 108.59 + 47. A(O 7,C 10,O 9) 120.28 0.000212 -0.02 120.26 + 48. A(C 5,C 10,O 9) 115.69 -0.000491 0.02 115.71 + 49. A(C 5,C 10,O 7) 124.02 0.000266 -0.01 124.01 + 50. A(C 4,C 11,O 12) 109.73 0.000108 -0.03 109.70 + 51. A(C 4,C 11,O 8) 127.41 -0.000467 0.12 127.52 + 52. A(O 8,C 11,O 12) 122.86 0.000361 -0.09 122.77 + 53. A(C 6,O 12,C 11) 120.41 -0.000590 0.17 120.58 + 54. D(C 3,C 2,C 0,H 14) 179.92 0.000106 -0.14 179.78 + 55. D(H 16,C 2,C 0,C 5) 179.83 -0.000056 0.05 179.88 + 56. D(H 16,C 2,C 0,H 14) -0.10 0.000070 -0.09 -0.20 + 57. D(C 3,C 2,C 0,C 5) -0.15 -0.000021 0.00 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.95 -0.000030 0.02 -179.93 + 59. D(C 1,C 3,C 2,H 16) -179.78 -0.000010 0.02 -179.76 + 60. D(C 2,C 3,C 1,C 6) -0.07 0.000014 -0.03 -0.09 + 61. D(H 17,C 3,C 2,H 16) 0.11 0.000035 -0.03 0.08 + 62. D(H 17,C 3,C 2,C 0) -179.92 -0.000001 0.02 -179.90 + 63. D(C 2,C 3,C 1,H 15) -179.75 0.000072 -0.08 -179.84 + 64. D(H 17,C 3,C 1,H 15) 0.36 0.000028 -0.03 0.32 + 65. D(C 1,C 3,C 2,C 0) 0.20 -0.000046 0.06 0.26 + 66. D(C 6,C 5,C 0,H 14) 179.91 -0.000009 0.04 179.94 + 67. D(C 10,C 5,C 0,C 2) 179.79 0.000242 -0.33 179.46 + 68. D(C 6,C 5,C 0,C 2) -0.02 0.000115 -0.11 -0.13 + 69. D(C 10,C 5,C 0,H 14) -0.28 0.000119 -0.19 -0.47 + 70. D(O 12,C 6,C 5,C 10) -3.54 -0.000256 0.39 -3.15 + 71. D(C 1,C 6,C 5,C 10) -179.64 -0.000291 0.39 -179.24 + 72. D(C 1,C 6,C 5,C 0) 0.15 -0.000145 0.14 0.30 + 73. D(O 12,C 6,C 1,H 15) 3.27 0.000073 -0.03 3.24 + 74. D(O 12,C 6,C 1,C 3) -176.43 0.000132 -0.08 -176.51 + 75. D(O 12,C 6,C 5,C 0) 176.25 -0.000110 0.14 176.39 + 76. D(C 5,C 6,C 1,H 15) 179.58 0.000025 -0.02 179.56 + 77. D(C 5,C 6,C 1,C 3) -0.11 0.000083 -0.08 -0.19 + 78. D(O 7,C 10,O 9,H 13) 1.69 0.000333 -0.24 1.45 + 79. D(C 5,C 10,O 9,H 13) -179.33 -0.000428 0.40 -178.93 + 80. D(O 9,C 10,C 5,C 6) -0.45 0.000292 -0.12 -0.57 + 81. D(O 9,C 10,C 5,C 0) 179.75 0.000150 0.13 179.88 + 82. D(O 7,C 10,C 5,C 6) 178.48 -0.000502 0.54 179.03 + 83. D(O 7,C 10,C 5,C 0) -1.31 -0.000644 0.79 -0.52 + 84. D(O 8,C 11,C 4,H 18) -120.72 0.000014 0.17 -120.55 + 85. D(O 12,C 11,C 4,H 20) -58.07 -0.000270 0.79 -57.28 + 86. D(O 12,C 11,C 4,H 19) -179.07 -0.000102 0.68 -178.39 + 87. D(O 12,C 11,C 4,H 18) 60.17 -0.000099 0.63 60.80 + 88. D(O 8,C 11,C 4,H 20) 121.04 -0.000158 0.34 121.37 + 89. D(O 8,C 11,C 4,H 19) 0.03 0.000011 0.23 0.26 + 90. D(C 6,O 12,C 11,O 8) 6.80 -0.000264 0.70 7.50 + 91. D(C 6,O 12,C 11,C 4) -174.04 -0.000167 0.21 -173.83 + 92. D(C 11,O 12,C 6,C 5) 76.75 -0.000086 -0.39 76.37 + 93. D(C 11,O 12,C 6,C 1) -106.99 -0.000070 -0.38 -107.37 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.096520 -0.172474 0.322426 + C 0.767883 2.103473 -0.582992 + C 2.822543 0.980263 0.033251 + C 2.155253 2.123420 -0.424429 + C -3.655093 0.940762 -0.029858 + C 0.696071 -0.217502 0.167937 + C 0.045516 0.946649 -0.288313 + O 0.671569 -2.512149 0.881300 + O -1.925746 1.224296 1.674409 + O -1.317103 -1.549565 0.349688 + C 0.053732 -1.507690 0.498826 + C -2.263461 1.060710 0.508031 + O -1.339579 0.988621 -0.548392 + H -1.633310 -2.441378 0.611870 + H 2.591467 -1.069739 0.674332 + H 0.229281 2.973700 -0.937849 + H 3.899137 0.988427 0.162798 + H 2.709713 3.027071 -0.654624 + H -3.766401 -0.025574 -0.530335 + H -4.370956 1.025677 0.787748 + H -3.844856 1.721681 -0.773304 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.961849 -0.325928 0.609297 + 1 C 6.0000 0 12.011 1.451088 3.974988 -1.101696 + 2 C 6.0000 0 12.011 5.333833 1.852429 0.062836 + 3 C 6.0000 0 12.011 4.072838 4.012683 -0.802054 + 4 C 6.0000 0 12.011 -6.907126 1.777782 -0.056423 + 5 C 6.0000 0 12.011 1.315383 -0.411020 0.317356 + 6 C 6.0000 0 12.011 0.086013 1.788908 -0.544832 + 7 O 8.0000 0 15.999 1.269082 -4.747274 1.665415 + 8 O 8.0000 0 15.999 -3.639133 2.313584 3.164175 + 9 O 8.0000 0 15.999 -2.488963 -2.928253 0.660814 + 10 C 6.0000 0 12.011 0.101539 -2.849122 0.942645 + 11 C 6.0000 0 12.011 -4.277321 2.004452 0.960040 + 12 O 8.0000 0 15.999 -2.531437 1.868223 -1.036311 + 13 H 1.0000 0 1.008 -3.086508 -4.613536 1.156266 + 14 H 1.0000 0 1.008 4.897163 -2.021514 1.274302 + 15 H 1.0000 0 1.008 0.433279 5.619479 -1.772277 + 16 H 1.0000 0 1.008 7.368302 1.867856 0.307644 + 17 H 1.0000 0 1.008 5.120615 5.720336 -1.237061 + 18 H 1.0000 0 1.008 -7.117467 -0.048328 -1.002189 + 19 H 1.0000 0 1.008 -8.259909 1.938248 1.488628 + 20 H 1.0000 0 1.008 -7.265725 3.253505 -1.461333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.786574 0.000 0.000 + C 1 2 0 1.392671 60.334 0.000 + C 2 1 3 1.396544 60.073 0.130 + C 2 1 3 4.606579 102.277 188.545 + C 1 2 3 1.409664 61.105 179.984 + C 2 1 3 1.395310 60.071 180.167 + O 6 1 2 2.403100 90.464 179.220 + O 5 2 1 2.444495 51.332 63.849 + O 8 6 1 2.272443 62.290 179.778 + C 8 6 1 1.239736 30.666 179.532 + C 9 5 2 1.225254 29.054 342.766 + O 12 9 5 1.405271 122.770 178.472 + H 10 8 6 0.981865 80.481 181.156 + H 1 2 3 1.083465 178.682 183.370 + H 2 1 3 1.083194 178.593 169.865 + H 3 1 2 1.084392 119.933 179.894 + H 4 2 1 1.084897 119.704 180.030 + H 5 2 1 1.093925 105.410 308.067 + H 5 2 1 1.090022 134.505 88.684 + H 5 2 1 1.094787 84.540 201.321 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.265861 0.000 0.000 + C 1 2 0 2.631767 60.334 0.000 + C 2 1 3 2.639087 60.073 0.130 + C 2 1 3 8.705173 102.277 188.545 + C 1 2 3 2.663879 61.105 179.984 + C 2 1 3 2.636754 60.071 180.167 + O 6 1 2 4.541201 90.464 179.220 + O 5 2 1 4.619427 51.332 63.849 + O 8 6 1 4.294294 62.290 179.778 + C 8 6 1 2.342762 30.666 179.532 + C 9 5 2 2.315395 29.054 342.766 + O 12 9 5 2.655577 122.770 178.472 + H 10 8 6 1.855455 80.481 181.156 + H 1 2 3 2.047451 178.682 183.370 + H 2 1 3 2.046941 178.593 169.865 + H 3 1 2 2.049203 119.933 179.894 + H 4 2 1 2.050158 119.704 180.030 + H 5 2 1 2.067219 105.410 308.067 + H 5 2 1 2.059843 134.505 88.684 + H 5 2 1 2.068847 84.540 201.321 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.510e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25864 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25864 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.40 (62.22%) +Average number of basis functions per batch ... 89.15 (67.03%) +Average number of large shells per batch ... 36.17 (71.77%) +Average number of large basis fcns per batch ... 65.59 (73.57%) +Maximum spatial batch extension ... 18.31, 20.23, 25.60 au +Average spatial batch extension ... 3.28, 3.50, 3.87 au + +Time for grid setup = 0.855 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49573841 -648.4957384093 0.001012 0.001012 0.004934 0.000163 + *** Restarting incremental Fock matrix formation *** + 1 -648.49581508 -0.0000766751 0.000296 0.000874 0.001384 0.000058 + 2 -648.49582378 -0.0000087003 0.000071 0.000151 0.000352 0.000013 + 3 -648.49582367 0.0000001180 0.000111 0.000153 0.000232 0.000007 + 4 -648.49582397 -0.0000003038 0.000028 0.000069 0.000140 0.000005 + 5 -648.49582394 0.0000000303 0.000038 0.000040 0.000097 0.000003 + 6 -648.49582399 -0.0000000471 0.000005 0.000019 0.000017 0.000001 + 7 -648.49582399 0.0000000013 0.000007 0.000014 0.000009 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97534 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97534 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.53 (56.21%) +Average number of basis functions per batch ... 80.94 (60.86%) +Average number of large shells per batch ... 31.94 (70.16%) +Average number of large basis fcns per batch ... 58.10 (71.78%) +Maximum spatial batch extension ... 17.79, 18.87, 21.33 au +Average spatial batch extension ... 2.27, 2.37, 2.54 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000284643 +Integrated number of electrons ... 94.000011310 +Previous integrated no of electrons ... 94.004210728 +Total Energy : -648.49553934 Eh -17646.46075 eV + Last Energy change ... -1.6677e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.4519e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 51 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495539344354 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000227041 -0.000159831 0.000016461 + 2 C : -0.000454757 -0.000126866 0.000128660 + 3 C : -0.000020750 0.000192476 -0.000043538 + 4 C : 0.000217927 -0.000085888 0.000052723 + 5 C : 0.000039457 0.000015524 -0.000059113 + 6 C : -0.000181912 -0.000243853 -0.000140640 + 7 C : 0.000616283 0.000624456 -0.000044553 + 8 O : -0.000050213 0.000046716 -0.000131133 + 9 O : 0.000014541 0.000451650 0.000215482 + 10 O : 0.000100642 -0.000006914 0.000073308 + 11 C : -0.000121035 0.000092265 0.000183796 + 12 C : 0.000141168 -0.000735558 -0.000412681 + 13 O : -0.000348134 -0.000527521 0.000209139 + 14 H : -0.000015891 -0.000007116 0.000016208 + 15 H : 0.000124981 0.000050250 -0.000002559 + 16 H : 0.000171117 0.000074003 -0.000001149 + 17 H : 0.000006526 -0.000043464 -0.000000715 + 18 H : 0.000001764 -0.000002191 0.000005747 + 19 H : 0.000070653 0.000163582 -0.000058477 + 20 H : 0.000038548 0.000027199 0.000100754 + 21 H : -0.000091182 0.000112377 0.000066890 + +Norm of the cartesian gradient ... 0.001717887 +RMS gradient ... 0.000216433 +MAX gradient ... 0.000735558 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.263 sec + +One electron gradient .... 0.304 sec ( 0.7%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.053 sec ( 75.8%) +XC gradient .... 10.329 sec ( 22.3%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495539344 Eh +Current gradient norm .... 0.001717887 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997928043 +Lowest eigenvalues of augmented Hessian: + -0.000040573 0.007664326 0.013555563 0.017033687 0.019085372 +Length of the computed step .... 0.064473467 +The final length of the internal step .... 0.064473467 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0066855871 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0127514971 RMS(Int)= 0.6503190381 + Iter 1: RMS(Cart)= 0.0001685873 RMS(Int)= 0.0000509556 + Iter 2: RMS(Cart)= 0.0000028935 RMS(Int)= 0.0000013236 + Iter 3: RMS(Cart)= 0.0000000651 RMS(Int)= 0.0000000224 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00003312 0.00000500 NO + RMS gradient 0.00012362 0.00010000 NO + MAX gradient 0.00059625 0.00030000 NO + RMS step 0.00668559 0.00200000 NO + MAX step 0.02752432 0.00400000 NO + .................................................... + Max(Bonds) 0.0012 Max(Angles) 0.19 + Max(Dihed) 1.58 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3927 0.000116 -0.0004 1.3922 + 2. B(C 3,C 2) 1.4006 -0.000105 0.0002 1.4008 + 3. B(C 3,C 1) 1.3965 0.000137 -0.0003 1.3962 + 4. B(C 5,C 0) 1.4097 -0.000047 0.0004 1.4100 + 5. B(C 6,C 5) 1.4095 -0.000086 0.0005 1.4099 + 6. B(C 6,C 1) 1.3953 -0.000139 0.0003 1.3956 + 7. B(C 10,C 5) 1.4787 -0.000066 -0.0003 1.4785 + 8. B(C 10,O 9) 1.3796 -0.000098 0.0002 1.3798 + 9. B(C 10,O 7) 1.2397 -0.000109 0.0001 1.2399 + 10. B(C 11,O 8) 1.2253 0.000257 -0.0003 1.2249 + 11. B(C 11,C 4) 1.4968 -0.000066 -0.0004 1.4964 + 12. B(O 12,C 11) 1.4053 -0.000300 0.0008 1.4061 + 13. B(O 12,C 6) 1.4099 0.000142 -0.0012 1.4087 + 14. B(H 13,O 9) 0.9819 0.000010 -0.0003 0.9816 + 15. B(H 14,C 0) 1.0835 0.000005 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 -0.000016 0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 0.000003 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000005 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0939 -0.000115 0.0003 1.0942 + 20. B(H 19,C 4) 1.0900 0.000043 -0.0002 1.0898 + 21. B(H 20,C 4) 1.0948 0.000058 -0.0001 1.0947 + 22. A(C 5,C 0,H 14) 117.58 0.000161 -0.18 117.40 + 23. A(C 2,C 0,C 5) 121.44 -0.000035 0.04 121.48 + 24. A(C 2,C 0,H 14) 120.98 -0.000125 0.14 121.12 + 25. A(C 3,C 1,C 6) 120.14 -0.000130 0.05 120.19 + 26. A(C 6,C 1,H 15) 118.54 0.000253 -0.16 118.38 + 27. A(C 3,C 1,H 15) 121.31 -0.000123 0.11 121.43 + 28. A(C 3,C 2,H 16) 120.39 0.000003 0.00 120.40 + 29. A(C 0,C 2,H 16) 119.93 -0.000054 0.02 119.95 + 30. A(C 0,C 2,C 3) 119.67 0.000051 -0.02 119.65 + 31. A(C 1,C 3,H 17) 119.70 -0.000001 -0.01 119.69 + 32. A(C 1,C 3,C 2) 119.92 -0.000012 0.00 119.92 + 33. A(C 2,C 3,H 17) 120.38 0.000013 0.01 120.39 + 34. A(H 18,C 4,H 20) 107.57 -0.000015 -0.12 107.45 + 35. A(C 11,C 4,H 20) 110.37 0.000065 0.01 110.38 + 36. A(H 18,C 4,H 19) 110.19 0.000104 0.02 110.22 + 37. A(C 11,C 4,H 19) 109.56 -0.000134 0.08 109.64 + 38. A(H 19,C 4,H 20) 109.87 -0.000028 0.08 109.95 + 39. A(C 11,C 4,H 18) 109.26 0.000013 -0.08 109.18 + 40. A(C 0,C 5,C 10) 115.78 0.000151 -0.08 115.70 + 41. A(C 0,C 5,C 6) 117.88 -0.000085 -0.01 117.87 + 42. A(C 6,C 5,C 10) 126.34 -0.000065 0.08 126.42 + 43. A(C 5,C 6,O 12) 122.53 -0.000596 0.19 122.72 + 44. A(C 1,C 6,O 12) 116.42 0.000383 -0.13 116.29 + 45. A(C 1,C 6,C 5) 120.94 0.000212 -0.06 120.88 + 46. A(C 10,O 9,H 13) 108.59 0.000016 0.10 108.69 + 47. A(O 7,C 10,O 9) 120.26 -0.000025 -0.01 120.25 + 48. A(C 5,C 10,O 9) 115.72 0.000038 -0.00 115.71 + 49. A(C 5,C 10,O 7) 124.02 -0.000014 0.02 124.04 + 50. A(C 4,C 11,O 12) 109.69 0.000094 -0.06 109.64 + 51. A(C 4,C 11,O 8) 127.52 -0.000107 0.14 127.66 + 52. A(O 8,C 11,O 12) 122.77 0.000006 -0.08 122.69 + 53. A(C 6,O 12,C 11) 120.58 -0.000041 0.18 120.75 + 54. D(C 3,C 2,C 0,H 14) 179.78 0.000023 -0.16 179.62 + 55. D(H 16,C 2,C 0,C 5) 179.88 -0.000011 0.05 179.93 + 56. D(H 16,C 2,C 0,H 14) -0.20 0.000018 -0.11 -0.30 + 57. D(C 3,C 2,C 0,C 5) -0.15 -0.000005 0.00 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.93 -0.000003 0.02 -179.92 + 59. D(C 1,C 3,C 2,H 16) -179.76 -0.000012 0.05 -179.72 + 60. D(C 2,C 3,C 1,C 6) -0.09 0.000010 -0.04 -0.14 + 61. D(H 17,C 3,C 2,H 16) 0.07 0.000001 -0.01 0.06 + 62. D(H 17,C 3,C 2,C 0) -179.90 -0.000004 0.04 -179.86 + 63. D(C 2,C 3,C 1,H 15) -179.84 0.000028 -0.13 -179.96 + 64. D(H 17,C 3,C 1,H 15) 0.32 0.000015 -0.07 0.26 + 65. D(C 1,C 3,C 2,C 0) 0.26 -0.000018 0.10 0.36 + 66. D(C 6,C 5,C 0,H 14) 179.94 0.000008 0.01 179.95 + 67. D(C 10,C 5,C 0,C 2) 179.46 0.000066 -0.42 179.04 + 68. D(C 6,C 5,C 0,C 2) -0.13 0.000035 -0.15 -0.28 + 69. D(C 10,C 5,C 0,H 14) -0.47 0.000038 -0.26 -0.73 + 70. D(O 12,C 6,C 5,C 10) -3.15 -0.000081 0.57 -2.58 + 71. D(C 1,C 6,C 5,C 10) -179.24 -0.000077 0.50 -178.74 + 72. D(C 1,C 6,C 5,C 0) 0.30 -0.000042 0.20 0.50 + 73. D(O 12,C 6,C 1,H 15) 3.24 0.000042 -0.10 3.14 + 74. D(O 12,C 6,C 1,C 3) -176.51 0.000060 -0.18 -176.69 + 75. D(O 12,C 6,C 5,C 0) 176.39 -0.000046 0.27 176.66 + 76. D(C 5,C 6,C 1,H 15) 179.56 0.000002 -0.03 179.53 + 77. D(C 5,C 6,C 1,C 3) -0.19 0.000020 -0.11 -0.30 + 78. D(O 7,C 10,O 9,H 13) 1.45 0.000019 -0.02 1.43 + 79. D(C 5,C 10,O 9,H 13) -178.93 -0.000015 0.14 -178.79 + 80. D(O 9,C 10,C 5,C 6) -0.57 -0.000047 0.40 -0.17 + 81. D(O 9,C 10,C 5,C 0) 179.88 -0.000081 0.69 180.57 + 82. D(O 7,C 10,C 5,C 6) 179.03 -0.000083 0.56 179.59 + 83. D(O 7,C 10,C 5,C 0) -0.52 -0.000117 0.85 0.33 + 84. D(O 8,C 11,C 4,H 18) -120.55 -0.000248 1.39 -119.16 + 85. D(O 12,C 11,C 4,H 20) -57.27 0.000023 0.58 -56.69 + 86. D(O 12,C 11,C 4,H 19) -178.38 0.000104 0.42 -177.96 + 87. D(O 12,C 11,C 4,H 18) 60.81 0.000051 0.39 61.20 + 88. D(O 8,C 11,C 4,H 20) 121.37 -0.000275 1.58 122.94 + 89. D(O 8,C 11,C 4,H 19) 0.25 -0.000195 1.42 1.67 + 90. D(C 6,O 12,C 11,O 8) 7.48 0.000057 0.13 7.61 + 91. D(C 6,O 12,C 11,C 4) -173.81 -0.000227 1.21 -172.60 + 92. D(C 11,O 12,C 6,C 5) 76.37 0.000133 -1.02 75.34 + 93. D(C 11,O 12,C 6,C 1) -107.37 0.000125 -0.96 -108.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.093461 -0.170402 0.325940 + C 0.773238 2.107061 -0.586242 + C 2.823804 0.978156 0.033118 + C 2.160519 2.122103 -0.429093 + C -3.653364 0.932436 -0.025679 + C 0.692552 -0.211521 0.171028 + C 0.045458 0.954479 -0.286848 + O 0.663697 -2.504078 0.891203 + O -1.925705 1.214966 1.681650 + O -1.320468 -1.546020 0.334433 + C 0.048920 -1.501851 0.497654 + C -2.264056 1.066816 0.513757 + O -1.338754 1.006333 -0.543263 + H -1.639930 -2.436328 0.596694 + H 2.582712 -1.070320 0.679073 + H 0.235720 2.977466 -0.942404 + H 3.900442 0.982804 0.162366 + H 2.718049 3.022898 -0.662956 + H -3.754149 -0.037673 -0.521763 + H -4.372271 1.015205 0.789179 + H -3.847693 1.706148 -0.775327 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.956067 -0.322014 0.615937 + 1 C 6.0000 0 12.011 1.461207 3.981768 -1.107838 + 2 C 6.0000 0 12.011 5.336216 1.848448 0.062585 + 3 C 6.0000 0 12.011 4.082789 4.010193 -0.810868 + 4 C 6.0000 0 12.011 -6.903857 1.762049 -0.048526 + 5 C 6.0000 0 12.011 1.308734 -0.399716 0.323196 + 6 C 6.0000 0 12.011 0.085903 1.803705 -0.542064 + 7 O 8.0000 0 15.999 1.254205 -4.732021 1.684129 + 8 O 8.0000 0 15.999 -3.639056 2.295952 3.177858 + 9 O 8.0000 0 15.999 -2.495323 -2.921554 0.631987 + 10 C 6.0000 0 12.011 0.092445 -2.838086 0.940430 + 11 C 6.0000 0 12.011 -4.278446 2.015990 0.970860 + 12 O 8.0000 0 15.999 -2.529878 1.901694 -1.026618 + 13 H 1.0000 0 1.008 -3.099018 -4.603993 1.127589 + 14 H 1.0000 0 1.008 4.880617 -2.022612 1.283261 + 15 H 1.0000 0 1.008 0.445445 5.626596 -1.780885 + 16 H 1.0000 0 1.008 7.370767 1.857231 0.306828 + 17 H 1.0000 0 1.008 5.136369 5.712448 -1.252806 + 18 H 1.0000 0 1.008 -7.094313 -0.071191 -0.985990 + 19 H 1.0000 0 1.008 -8.262394 1.918460 1.491332 + 20 H 1.0000 0 1.008 -7.271086 3.224153 -1.465155 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.786019 0.000 0.000 + C 1 2 0 1.392240 60.353 0.000 + C 2 1 3 1.396235 60.074 0.179 + C 2 1 3 4.613976 101.932 188.432 + C 1 2 3 1.410047 61.123 180.033 + C 2 1 3 1.395616 60.117 180.220 + O 6 1 2 2.403186 90.391 179.219 + O 5 2 1 2.445321 51.508 63.618 + O 8 6 1 2.272614 62.284 180.447 + C 8 6 1 1.239875 30.651 180.303 + C 9 5 2 1.224910 28.975 344.044 + O 12 9 5 1.406106 122.695 179.628 + H 10 8 6 0.981573 80.580 181.237 + H 1 2 3 1.083477 178.514 186.602 + H 2 1 3 1.083228 178.489 173.180 + H 3 1 2 1.084378 119.954 179.894 + H 4 2 1 1.084880 119.689 180.041 + H 5 2 1 1.094243 105.010 308.338 + H 5 2 1 1.089803 134.780 88.700 + H 5 2 1 1.094699 84.674 201.675 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.264814 0.000 0.000 + C 1 2 0 2.630953 60.353 0.000 + C 2 1 3 2.638502 60.074 0.179 + C 2 1 3 8.719151 101.932 188.432 + C 1 2 3 2.664603 61.123 180.033 + C 2 1 3 2.637333 60.117 180.220 + O 6 1 2 4.541363 90.391 179.219 + O 5 2 1 4.620988 51.508 63.618 + O 8 6 1 4.294619 62.284 180.447 + C 8 6 1 2.343025 30.651 180.303 + C 9 5 2 2.314744 28.975 344.044 + O 12 9 5 2.657155 122.695 179.628 + H 10 8 6 1.854904 80.580 181.237 + H 1 2 3 2.047474 178.514 186.602 + H 2 1 3 2.047004 178.489 173.180 + H 3 1 2 2.049177 119.954 179.894 + H 4 2 1 2.050125 119.689 180.041 + H 5 2 1 2.067820 105.010 308.338 + H 5 2 1 2.059429 134.780 88.700 + H 5 2 1 2.068682 84.674 201.675 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.517e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25861 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25861 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.49 (62.33%) +Average number of basis functions per batch ... 89.36 (67.18%) +Average number of large shells per batch ... 36.07 (71.43%) +Average number of large basis fcns per batch ... 65.40 (73.19%) +Maximum spatial batch extension ... 18.30, 20.22, 31.04 au +Average spatial batch extension ... 3.33, 3.56, 4.00 au + +Time for grid setup = 0.857 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49546115 -648.4954611538 0.002220 0.002220 0.005986 0.000222 + *** Restarting incremental Fock matrix formation *** + 1 -648.49579278 -0.0003316268 0.000768 0.001432 0.002794 0.000108 + 2 -648.49583254 -0.0000397574 0.000181 0.000491 0.000838 0.000031 + 3 -648.49583141 0.0000011291 0.000354 0.000357 0.000662 0.000018 + 4 -648.49583347 -0.0000020595 0.000038 0.000067 0.000131 0.000007 + 5 -648.49583345 0.0000000211 0.000035 0.000057 0.000091 0.000003 + 6 -648.49583351 -0.0000000651 0.000008 0.000026 0.000039 0.000002 + 7 -648.49583351 0.0000000027 0.000013 0.000018 0.000032 0.000001 + 8 -648.49583352 -0.0000000054 0.000004 0.000011 0.000011 0.000001 + 9 -648.49583351 0.0000000003 0.000004 0.000007 0.000008 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97530 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97530 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.59 (56.28%) +Average number of basis functions per batch ... 81.05 (60.94%) +Average number of large shells per batch ... 32.00 (70.18%) +Average number of large basis fcns per batch ... 58.20 (71.81%) +Maximum spatial batch extension ... 16.61, 19.00, 19.73 au +Average spatial batch extension ... 2.28, 2.38, 2.54 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000277375 +Integrated number of electrons ... 94.000020928 +Previous integrated no of electrons ... 94.004224234 +Total Energy : -648.49555614 Eh -17646.46121 eV + Last Energy change ... -9.0824e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7485e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 0 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495556140987 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000290500 0.000233174 0.000109681 + 2 C : -0.000123711 -0.000015231 -0.000031204 + 3 C : -0.000080044 -0.000035681 -0.000011829 + 4 C : 0.000097195 -0.000132181 0.000004226 + 5 C : 0.000090761 -0.000658833 0.000409505 + 6 C : -0.000234145 -0.000430862 0.000379229 + 7 C : -0.000104257 0.000471984 -0.000314582 + 8 O : 0.000027659 -0.000028263 0.000175439 + 9 O : 0.000239546 -0.000271562 -0.000087560 + 10 O : 0.000028321 -0.000442336 0.000322125 + 11 C : 0.000218809 0.000171377 -0.000712101 + 12 C : -0.000569837 0.001447205 -0.000198890 + 13 O : 0.000433159 -0.000481350 0.000494456 + 14 H : -0.000135227 0.000206979 -0.000029797 + 15 H : -0.000152989 -0.000108974 -0.000026017 + 16 H : -0.000046237 -0.000039009 0.000015835 + 17 H : -0.000000343 -0.000046482 -0.000007288 + 18 H : -0.000047693 0.000010455 0.000019344 + 19 H : -0.000076650 0.000092780 -0.000337018 + 20 H : 0.000118218 -0.000014738 0.000000366 + 21 H : 0.000059707 0.000009565 -0.000005424 + +Norm of the cartesian gradient ... 0.002441293 +RMS gradient ... 0.000307574 +MAX gradient ... 0.001447205 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.767 sec + +One electron gradient .... 0.303 sec ( 0.6%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.426 sec ( 75.7%) +XC gradient .... 10.460 sec ( 22.4%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495556141 Eh +Current gradient norm .... 0.002441293 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998323124 +Lowest eigenvalues of augmented Hessian: + -0.000032137 0.004009032 0.013456580 0.017734808 0.021103164 +Length of the computed step .... 0.057984533 +The final length of the internal step .... 0.057984533 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0060127160 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0112513143 RMS(Int)= 0.9206709617 + Iter 1: RMS(Cart)= 0.0001067486 RMS(Int)= 0.0000527311 + Iter 2: RMS(Cart)= 0.0000019740 RMS(Int)= 0.0000010217 + Iter 3: RMS(Cart)= 0.0000000414 RMS(Int)= 0.0000000186 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00001680 0.00000500 NO + RMS gradient 0.00016215 0.00010000 NO + MAX gradient 0.00047006 0.00030000 NO + RMS step 0.00601272 0.00200000 NO + MAX step 0.02312212 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.14 + Max(Dihed) 1.32 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3922 -0.000102 -0.0002 1.3921 + 2. B(C 3,C 2) 1.4008 -0.000004 0.0001 1.4009 + 3. B(C 3,C 1) 1.3962 0.000049 -0.0003 1.3959 + 4. B(C 5,C 0) 1.4100 0.000052 0.0002 1.4102 + 5. B(C 6,C 5) 1.4099 0.000391 -0.0000 1.4099 + 6. B(C 6,C 1) 1.3956 -0.000180 0.0005 1.3961 + 7. B(C 10,C 5) 1.4785 -0.000056 0.0000 1.4785 + 8. B(C 10,O 9) 1.3798 0.000075 -0.0002 1.3796 + 9. B(C 10,O 7) 1.2399 0.000088 -0.0001 1.2398 + 10. B(C 11,O 8) 1.2249 -0.000062 -0.0002 1.2247 + 11. B(C 11,C 4) 1.4964 -0.000121 0.0000 1.4964 + 12. B(O 12,C 11) 1.4061 -0.000096 0.0006 1.4067 + 13. B(O 12,C 6) 1.4087 -0.000301 -0.0006 1.4081 + 14. B(H 13,O 9) 0.9816 -0.000156 0.0001 0.9817 + 15. B(H 14,C 0) 1.0835 0.000005 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 -0.000005 0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 -0.000004 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 -0.000014 0.0000 1.0849 + 19. B(H 18,C 4) 1.0942 0.000088 0.0001 1.0943 + 20. B(H 19,C 4) 1.0898 -0.000088 0.0000 1.0898 + 21. B(H 20,C 4) 1.0947 0.000006 -0.0001 1.0946 + 22. A(C 5,C 0,H 14) 117.40 -0.000216 -0.06 117.34 + 23. A(C 2,C 0,C 5) 121.48 0.000065 0.01 121.49 + 24. A(C 2,C 0,H 14) 121.12 0.000151 0.05 121.17 + 25. A(C 3,C 1,C 6) 120.19 -0.000037 0.04 120.23 + 26. A(C 6,C 1,H 15) 118.38 -0.000045 -0.09 118.30 + 27. A(C 3,C 1,H 15) 121.43 0.000082 0.05 121.47 + 28. A(C 3,C 2,H 16) 120.39 0.000024 -0.01 120.39 + 29. A(C 0,C 2,H 16) 119.95 -0.000038 0.02 119.97 + 30. A(C 0,C 2,C 3) 119.65 0.000014 -0.01 119.64 + 31. A(C 1,C 3,H 17) 119.69 -0.000076 0.00 119.69 + 32. A(C 1,C 3,C 2) 119.92 0.000049 -0.00 119.92 + 33. A(C 2,C 3,H 17) 120.39 0.000027 -0.00 120.39 + 34. A(H 18,C 4,H 20) 107.45 -0.000181 0.01 107.45 + 35. A(C 11,C 4,H 20) 110.38 -0.000156 0.03 110.41 + 36. A(H 18,C 4,H 19) 110.22 0.000056 -0.04 110.17 + 37. A(C 11,C 4,H 19) 109.64 -0.000083 0.07 109.70 + 38. A(H 19,C 4,H 20) 109.95 0.000076 0.03 109.98 + 39. A(C 11,C 4,H 18) 109.18 0.000290 -0.09 109.09 + 40. A(C 0,C 5,C 10) 115.70 -0.000297 -0.01 115.69 + 41. A(C 0,C 5,C 6) 117.87 -0.000152 0.02 117.90 + 42. A(C 6,C 5,C 10) 126.42 0.000448 -0.01 126.41 + 43. A(C 5,C 6,O 12) 122.72 -0.000001 0.14 122.86 + 44. A(C 1,C 6,O 12) 116.29 -0.000062 -0.08 116.22 + 45. A(C 1,C 6,C 5) 120.88 0.000062 -0.06 120.83 + 46. A(C 10,O 9,H 13) 108.69 0.000349 -0.04 108.65 + 47. A(O 7,C 10,O 9) 120.25 -0.000144 0.01 120.26 + 48. A(C 5,C 10,O 9) 115.71 0.000304 -0.05 115.67 + 49. A(C 5,C 10,O 7) 124.04 -0.000159 0.04 124.08 + 50. A(C 4,C 11,O 12) 109.64 0.000029 -0.05 109.59 + 51. A(C 4,C 11,O 8) 127.66 0.000271 0.02 127.68 + 52. A(O 8,C 11,O 12) 122.70 -0.000298 0.03 122.73 + 53. A(C 6,O 12,C 11) 120.75 0.000366 0.00 120.76 + 54. D(C 3,C 2,C 0,H 14) 179.62 -0.000046 -0.02 179.61 + 55. D(H 16,C 2,C 0,C 5) 179.93 0.000022 -0.00 179.92 + 56. D(H 16,C 2,C 0,H 14) -0.31 -0.000029 -0.02 -0.32 + 57. D(C 3,C 2,C 0,C 5) -0.14 0.000005 -0.00 -0.15 + 58. D(H 17,C 3,C 1,C 6) -179.92 0.000018 -0.02 -179.94 + 59. D(C 1,C 3,C 2,H 16) -179.72 -0.000012 0.06 -179.65 + 60. D(C 2,C 3,C 1,C 6) -0.14 0.000006 -0.04 -0.18 + 61. D(H 17,C 3,C 2,H 16) 0.06 -0.000025 0.05 0.11 + 62. D(H 17,C 3,C 2,C 0) -179.87 -0.000008 0.04 -179.82 + 63. D(C 2,C 3,C 1,H 15) -179.96 -0.000009 -0.07 -180.03 + 64. D(H 17,C 3,C 1,H 15) 0.26 0.000003 -0.05 0.21 + 65. D(C 1,C 3,C 2,C 0) 0.36 0.000005 0.06 0.42 + 66. D(C 6,C 5,C 0,H 14) 179.95 0.000025 -0.07 179.88 + 67. D(C 10,C 5,C 0,C 2) 179.04 -0.000073 -0.13 178.91 + 68. D(C 6,C 5,C 0,C 2) -0.28 -0.000024 -0.08 -0.36 + 69. D(C 10,C 5,C 0,H 14) -0.73 -0.000025 -0.11 -0.85 + 70. D(O 12,C 6,C 5,C 10) -2.58 0.000066 0.28 -2.31 + 71. D(C 1,C 6,C 5,C 10) -178.74 0.000096 0.16 -178.58 + 72. D(C 1,C 6,C 5,C 0) 0.50 0.000034 0.11 0.61 + 73. D(O 12,C 6,C 1,H 15) 3.14 0.000015 -0.13 3.01 + 74. D(O 12,C 6,C 1,C 3) -176.69 0.000000 -0.17 -176.86 + 75. D(O 12,C 6,C 5,C 0) 176.66 0.000004 0.23 176.88 + 76. D(C 5,C 6,C 1,H 15) 179.53 -0.000011 -0.02 179.51 + 77. D(C 5,C 6,C 1,C 3) -0.30 -0.000026 -0.05 -0.35 + 78. D(O 7,C 10,O 9,H 13) 1.43 -0.000094 0.01 1.44 + 79. D(C 5,C 10,O 9,H 13) -178.79 0.000167 -0.09 -178.88 + 80. D(O 9,C 10,C 5,C 6) -0.18 -0.000204 0.62 0.45 + 81. D(O 9,C 10,C 5,C 0) -179.43 -0.000145 0.67 -178.76 + 82. D(O 7,C 10,C 5,C 6) 179.59 0.000067 0.52 180.11 + 83. D(O 7,C 10,C 5,C 0) 0.34 0.000127 0.57 0.91 + 84. D(O 8,C 11,C 4,H 18) -119.15 0.000044 0.75 -118.40 + 85. D(O 12,C 11,C 4,H 20) -56.71 -0.000333 1.32 -55.38 + 86. D(O 12,C 11,C 4,H 19) -177.98 -0.000273 1.23 -176.75 + 87. D(O 12,C 11,C 4,H 18) 61.18 -0.000470 1.30 62.48 + 88. D(O 8,C 11,C 4,H 20) 122.96 0.000181 0.78 123.74 + 89. D(O 8,C 11,C 4,H 19) 1.69 0.000241 0.68 2.37 + 90. D(C 6,O 12,C 11,O 8) 7.66 -0.000040 0.24 7.90 + 91. D(C 6,O 12,C 11,C 4) -172.65 0.000445 -0.37 -173.02 + 92. D(C 11,O 12,C 6,C 5) 75.34 0.000229 -1.16 74.18 + 93. D(C 11,O 12,C 6,C 1) -108.34 0.000204 -1.05 -109.39 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.093061 -0.167679 0.328985 + C 0.773969 2.106996 -0.590388 + C 2.823861 0.979573 0.033077 + C 2.160986 2.122083 -0.433467 + C -3.653529 0.935504 -0.023839 + C 0.692096 -0.209188 0.173070 + C 0.044813 0.955645 -0.287404 + O 0.661423 -2.498266 0.905370 + O -1.924984 1.185938 1.687598 + O -1.318483 -1.547505 0.322402 + C 0.048663 -1.499404 0.500629 + C -2.263690 1.053496 0.518144 + O -1.339135 1.011045 -0.541251 + H -1.638202 -2.437636 0.585282 + H 2.580964 -1.067111 0.685285 + H 0.235822 2.976184 -0.948699 + H 3.900403 0.984703 0.163172 + H 2.718895 3.021830 -0.670521 + H -3.763511 -0.034123 -0.519134 + H -4.373818 1.026177 0.788954 + H -3.837424 1.710419 -0.774744 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.955311 -0.316867 0.621692 + 1 C 6.0000 0 12.011 1.462590 3.981646 -1.115672 + 2 C 6.0000 0 12.011 5.336323 1.851125 0.062507 + 3 C 6.0000 0 12.011 4.083672 4.010156 -0.819134 + 4 C 6.0000 0 12.011 -6.904169 1.767846 -0.045049 + 5 C 6.0000 0 12.011 1.307871 -0.395309 0.327055 + 6 C 6.0000 0 12.011 0.084684 1.805907 -0.543115 + 7 O 8.0000 0 15.999 1.249908 -4.721039 1.710902 + 8 O 8.0000 0 15.999 -3.637692 2.241097 3.189097 + 9 O 8.0000 0 15.999 -2.491571 -2.924360 0.609252 + 10 C 6.0000 0 12.011 0.091960 -2.833464 0.946051 + 11 C 6.0000 0 12.011 -4.277754 1.990819 0.979150 + 12 O 8.0000 0 15.999 -2.530598 1.910599 -1.022815 + 13 H 1.0000 0 1.008 -3.095752 -4.606465 1.106022 + 14 H 1.0000 0 1.008 4.877314 -2.016547 1.295000 + 15 H 1.0000 0 1.008 0.445639 5.624172 -1.792781 + 16 H 1.0000 0 1.008 7.370693 1.860820 0.308350 + 17 H 1.0000 0 1.008 5.137967 5.710431 -1.267102 + 18 H 1.0000 0 1.008 -7.112005 -0.064483 -0.981021 + 19 H 1.0000 0 1.008 -8.265319 1.939193 1.490907 + 20 H 1.0000 0 1.008 -7.251681 3.232224 -1.464054 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785569 0.000 0.000 + C 1 2 0 1.392055 60.360 0.000 + C 2 1 3 1.395947 60.080 0.211 + C 2 1 3 4.614771 101.918 188.482 + C 1 2 3 1.410225 61.126 180.062 + C 2 1 3 1.396094 60.149 180.246 + O 6 1 2 2.403556 90.403 179.364 + O 5 2 1 2.445322 51.810 62.556 + O 8 6 1 2.272405 62.257 181.026 + C 8 6 1 1.239764 30.630 180.819 + C 9 5 2 1.224698 28.969 343.689 + O 12 9 5 1.406741 122.725 178.990 + H 10 8 6 0.981662 80.543 181.183 + H 1 2 3 1.083502 178.458 185.903 + H 2 1 3 1.083271 178.439 174.678 + H 3 1 2 1.084386 119.972 179.860 + H 4 2 1 1.084897 119.694 180.029 + H 5 2 1 1.094344 105.414 308.056 + H 5 2 1 1.089803 134.794 89.115 + H 5 2 1 1.094609 84.102 201.541 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263963 0.000 0.000 + C 1 2 0 2.630603 60.360 0.000 + C 2 1 3 2.637958 60.080 0.211 + C 2 1 3 8.720653 101.918 188.482 + C 1 2 3 2.664940 61.126 180.062 + C 2 1 3 2.638235 60.149 180.246 + O 6 1 2 4.542063 90.403 179.364 + O 5 2 1 4.620989 51.810 62.556 + O 8 6 1 4.294223 62.257 181.026 + C 8 6 1 2.342815 30.630 180.819 + C 9 5 2 2.314344 28.969 343.689 + O 12 9 5 2.658355 122.725 178.990 + H 10 8 6 1.855072 80.543 181.183 + H 1 2 3 2.047522 178.458 185.903 + H 2 1 3 2.047086 178.439 174.678 + H 3 1 2 2.049193 119.972 179.860 + H 4 2 1 2.050158 119.694 180.029 + H 5 2 1 2.068010 105.414 308.056 + H 5 2 1 2.059430 134.794 89.115 + H 5 2 1 2.068512 84.102 201.541 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.521e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25865 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25865 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.49 (62.33%) +Average number of basis functions per batch ... 89.39 (67.21%) +Average number of large shells per batch ... 36.11 (71.52%) +Average number of large basis fcns per batch ... 65.48 (73.25%) +Maximum spatial batch extension ... 18.30, 21.13, 25.60 au +Average spatial batch extension ... 3.33, 3.56, 3.98 au + +Time for grid setup = 0.859 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49547386 -648.4954738557 0.002180 0.002180 0.006687 0.000207 + *** Restarting incremental Fock matrix formation *** + 1 -648.49582172 -0.0003478605 0.000789 0.001631 0.003111 0.000105 + 2 -648.49586476 -0.0000430473 0.000198 0.000453 0.000695 0.000030 + 3 -648.49586386 0.0000009085 0.000323 0.000385 0.000545 0.000018 + 4 -648.49586567 -0.0000018194 0.000051 0.000090 0.000177 0.000008 + 5 -648.49586565 0.0000000253 0.000036 0.000071 0.000126 0.000004 + 6 -648.49586574 -0.0000000904 0.000013 0.000023 0.000051 0.000002 + 7 -648.49586574 -0.0000000016 0.000007 0.000012 0.000021 0.000001 + 8 -648.49586574 -0.0000000017 0.000003 0.000006 0.000012 0.000001 + 9 -648.49586574 0.0000000001 0.000003 0.000003 0.000007 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97523 ( 1.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97523 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.55 (56.23%) +Average number of basis functions per batch ... 80.97 (60.88%) +Average number of large shells per batch ... 31.97 (70.19%) +Average number of large basis fcns per batch ... 58.16 (71.83%) +Maximum spatial batch extension ... 16.24, 18.89, 19.73 au +Average spatial batch extension ... 2.27, 2.38, 2.53 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.6 sec) +Change in XC energy ... 0.000284801 +Integrated number of electrons ... 94.000010847 +Previous integrated no of electrons ... 94.004197866 +Total Energy : -648.49558094 Eh -17646.46189 eV + Last Energy change ... 1.5314e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3307e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495580941049 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000509078 0.000363484 0.000086088 + 2 C : 0.000350620 0.000123170 -0.000030504 + 3 C : -0.000142914 -0.000079572 -0.000015120 + 4 C : -0.000006419 -0.000137835 0.000015661 + 5 C : 0.000038783 -0.000194632 0.000372265 + 6 C : -0.000268750 -0.000295591 0.000378354 + 7 C : -0.000727893 0.000286044 -0.000341145 + 8 O : -0.000062186 0.000060382 0.000157443 + 9 O : 0.000120397 0.000147963 -0.000234641 + 10 O : 0.000235317 -0.000158461 0.000329234 + 11 C : 0.000087870 -0.000112003 -0.000706221 + 12 C : -0.000372767 0.000034549 0.000253710 + 13 O : 0.000685019 -0.000132875 0.000240451 + 14 H : -0.000065163 0.000121632 -0.000010735 + 15 H : -0.000243644 -0.000159899 -0.000012808 + 16 H : -0.000142123 -0.000087727 0.000008897 + 17 H : 0.000005773 -0.000022473 0.000004073 + 18 H : -0.000036864 0.000013042 0.000005181 + 19 H : 0.000070228 0.000109540 -0.000246543 + 20 H : 0.000041954 0.000047464 -0.000050696 + 21 H : -0.000032689 0.000031232 -0.000036861 + +Norm of the cartesian gradient ... 0.001896223 +RMS gradient ... 0.000238902 +MAX gradient ... 0.000727893 + +------- +TIMINGS +------- + +Total SCF gradient time ... 46.615 sec + +One electron gradient .... 0.311 sec ( 0.7%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 35.353 sec ( 75.8%) +XC gradient .... 10.355 sec ( 22.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495580941 Eh +Current gradient norm .... 0.001896223 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996197506 +Lowest eigenvalues of augmented Hessian: + -0.000026972 0.002358808 0.013373128 0.017782558 0.021101567 +Length of the computed step .... 0.087456191 +The final length of the internal step .... 0.087456191 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0090687845 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0166132231 RMS(Int)= 0.0090655920 + Iter 1: RMS(Cart)= 0.0002187602 RMS(Int)= 0.0001152957 + Iter 2: RMS(Cart)= 0.0000046183 RMS(Int)= 0.0000023613 + Iter 3: RMS(Cart)= 0.0000001258 RMS(Int)= 0.0000000622 + Iter 4: RMS(Cart)= 0.0000000028 RMS(Int)= 0.0000000013 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00002480 0.00000500 NO + RMS gradient 0.00012565 0.00010000 NO + MAX gradient 0.00055626 0.00030000 NO + RMS step 0.00906878 0.00200000 NO + MAX step 0.03004641 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.18 + Max(Dihed) 1.72 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3921 -0.000161 -0.0000 1.3920 + 2. B(C 3,C 2) 1.4009 -0.000018 0.0001 1.4010 + 3. B(C 3,C 1) 1.3959 -0.000050 -0.0003 1.3957 + 4. B(C 5,C 0) 1.4102 0.000127 0.0000 1.4102 + 5. B(C 6,C 5) 1.4099 0.000291 -0.0002 1.4097 + 6. B(C 6,C 1) 1.3961 0.000047 0.0004 1.3965 + 7. B(C 10,C 5) 1.4785 -0.000077 0.0002 1.4787 + 8. B(C 10,O 9) 1.3796 -0.000211 0.0000 1.3796 + 9. B(C 10,O 7) 1.2398 -0.000032 -0.0001 1.2397 + 10. B(C 11,O 8) 1.2247 -0.000187 -0.0001 1.2246 + 11. B(C 11,C 4) 1.4964 -0.000091 0.0002 1.4966 + 12. B(O 12,C 11) 1.4067 0.000091 0.0006 1.4073 + 13. B(O 12,C 6) 1.4081 -0.000556 0.0001 1.4082 + 14. B(H 13,O 9) 0.9817 -0.000095 0.0002 0.9818 + 15. B(H 14,C 0) 1.0835 0.000011 0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000005 0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 0.000003 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 -0.000005 0.0000 1.0849 + 19. B(H 18,C 4) 1.0943 0.000019 0.0002 1.0945 + 20. B(H 19,C 4) 1.0898 -0.000070 0.0001 1.0899 + 21. B(H 20,C 4) 1.0946 0.000059 -0.0002 1.0944 + 22. A(C 5,C 0,H 14) 117.34 -0.000326 -0.00 117.34 + 23. A(C 2,C 0,C 5) 121.49 0.000069 0.00 121.49 + 24. A(C 2,C 0,H 14) 121.17 0.000257 -0.00 121.17 + 25. A(C 3,C 1,C 6) 120.23 0.000044 0.04 120.27 + 26. A(C 6,C 1,H 15) 118.30 -0.000196 -0.06 118.24 + 27. A(C 3,C 1,H 15) 121.47 0.000152 0.02 121.49 + 28. A(C 3,C 2,H 16) 120.39 0.000011 -0.01 120.38 + 29. A(C 0,C 2,H 16) 119.97 -0.000013 0.02 119.99 + 30. A(C 0,C 2,C 3) 119.64 0.000002 -0.01 119.63 + 31. A(C 1,C 3,H 17) 119.69 -0.000072 0.02 119.71 + 32. A(C 1,C 3,C 2) 119.92 0.000050 -0.01 119.91 + 33. A(C 2,C 3,H 17) 120.39 0.000022 -0.01 120.38 + 34. A(H 18,C 4,H 20) 107.45 -0.000130 0.07 107.52 + 35. A(C 11,C 4,H 20) 110.41 -0.000017 0.04 110.45 + 36. A(H 18,C 4,H 19) 110.17 0.000105 -0.11 110.06 + 37. A(C 11,C 4,H 19) 109.70 0.000055 0.04 109.75 + 38. A(H 19,C 4,H 20) 109.98 -0.000036 0.05 110.03 + 39. A(C 11,C 4,H 18) 109.09 0.000021 -0.09 109.00 + 40. A(C 0,C 5,C 10) 115.69 -0.000219 -0.00 115.69 + 41. A(C 0,C 5,C 6) 117.90 -0.000071 0.03 117.93 + 42. A(C 6,C 5,C 10) 126.41 0.000290 -0.03 126.38 + 43. A(C 5,C 6,O 12) 122.86 0.000050 0.18 123.04 + 44. A(C 1,C 6,O 12) 116.22 0.000043 -0.12 116.09 + 45. A(C 1,C 6,C 5) 120.83 -0.000093 -0.05 120.78 + 46. A(C 10,O 9,H 13) 108.65 0.000177 -0.07 108.58 + 47. A(O 7,C 10,O 9) 120.26 -0.000069 0.01 120.27 + 48. A(C 5,C 10,O 9) 115.66 0.000082 -0.04 115.62 + 49. A(C 5,C 10,O 7) 124.08 -0.000011 0.03 124.11 + 50. A(C 4,C 11,O 12) 109.59 -0.000069 -0.04 109.55 + 51. A(C 4,C 11,O 8) 127.68 0.000244 -0.02 127.66 + 52. A(O 8,C 11,O 12) 122.73 -0.000175 0.06 122.78 + 53. A(C 6,O 12,C 11) 120.76 0.000225 -0.04 120.72 + 54. D(C 3,C 2,C 0,H 14) 179.61 -0.000038 0.03 179.63 + 55. D(H 16,C 2,C 0,C 5) 179.92 0.000011 0.01 179.93 + 56. D(H 16,C 2,C 0,H 14) -0.33 -0.000028 0.02 -0.31 + 57. D(C 3,C 2,C 0,C 5) -0.15 0.000001 0.02 -0.13 + 58. D(H 17,C 3,C 1,C 6) -179.94 0.000013 -0.04 -179.98 + 59. D(C 1,C 3,C 2,H 16) -179.65 -0.000004 0.08 -179.57 + 60. D(C 2,C 3,C 1,C 6) -0.18 0.000005 -0.06 -0.24 + 61. D(H 17,C 3,C 2,H 16) 0.11 -0.000012 0.06 0.17 + 62. D(H 17,C 3,C 2,C 0) -179.82 -0.000003 0.05 -179.77 + 63. D(C 2,C 3,C 1,H 15) 179.97 -0.000005 -0.09 179.87 + 64. D(H 17,C 3,C 1,H 15) 0.21 0.000003 -0.07 0.13 + 65. D(C 1,C 3,C 2,C 0) 0.42 0.000006 0.07 0.49 + 66. D(C 6,C 5,C 0,H 14) 179.88 0.000018 -0.13 179.75 + 67. D(C 10,C 5,C 0,C 2) 178.91 -0.000056 -0.10 178.81 + 68. D(C 6,C 5,C 0,C 2) -0.36 -0.000018 -0.11 -0.48 + 69. D(C 10,C 5,C 0,H 14) -0.85 -0.000020 -0.12 -0.96 + 70. D(O 12,C 6,C 5,C 10) -2.31 0.000062 0.26 -2.05 + 71. D(C 1,C 6,C 5,C 10) -178.58 0.000075 0.11 -178.46 + 72. D(C 1,C 6,C 5,C 0) 0.61 0.000027 0.12 0.73 + 73. D(O 12,C 6,C 1,H 15) 3.00 -0.000001 -0.16 2.85 + 74. D(O 12,C 6,C 1,C 3) -176.86 -0.000011 -0.19 -177.05 + 75. D(O 12,C 6,C 5,C 0) 176.88 0.000015 0.27 177.15 + 76. D(C 5,C 6,C 1,H 15) 179.51 -0.000012 -0.01 179.51 + 77. D(C 5,C 6,C 1,C 3) -0.35 -0.000022 -0.04 -0.39 + 78. D(O 7,C 10,O 9,H 13) 1.44 -0.000130 0.12 1.56 + 79. D(C 5,C 10,O 9,H 13) -178.88 0.000172 -0.26 -179.14 + 80. D(O 9,C 10,C 5,C 6) 0.45 -0.000238 1.38 1.82 + 81. D(O 9,C 10,C 5,C 0) -178.76 -0.000193 1.37 -177.39 + 82. D(O 7,C 10,C 5,C 6) -179.89 0.000076 0.98 -178.90 + 83. D(O 7,C 10,C 5,C 0) 0.91 0.000122 0.97 1.88 + 84. D(O 8,C 11,C 4,H 18) -118.41 -0.000185 1.57 -116.84 + 85. D(O 12,C 11,C 4,H 20) -55.37 -0.000033 1.67 -53.70 + 86. D(O 12,C 11,C 4,H 19) -176.74 -0.000013 1.55 -175.19 + 87. D(O 12,C 11,C 4,H 18) 62.49 -0.000189 1.72 64.21 + 88. D(O 8,C 11,C 4,H 20) 123.73 -0.000030 1.52 125.24 + 89. D(O 8,C 11,C 4,H 19) 2.36 -0.000010 1.40 3.76 + 90. D(C 6,O 12,C 11,O 8) 7.86 0.000075 -0.09 7.77 + 91. D(C 6,O 12,C 11,C 4) -172.98 0.000083 -0.21 -173.20 + 92. D(C 11,O 12,C 6,C 5) 74.18 0.000116 -1.47 72.71 + 93. D(C 11,O 12,C 6,C 1) -109.39 0.000099 -1.33 -110.72 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.092008 -0.164247 0.333179 + C 0.775659 2.107538 -0.595908 + C 2.824155 0.980894 0.032687 + C 2.162479 2.121901 -0.439550 + C -3.653696 0.938397 -0.020306 + C 0.691143 -0.205271 0.176041 + C 0.044513 0.958225 -0.288103 + O 0.655258 -2.487269 0.931329 + O -1.923130 1.145936 1.694598 + O -1.316219 -1.550438 0.299174 + C 0.046490 -1.494333 0.506734 + C -2.262817 1.039530 0.522924 + O -1.339770 1.019096 -0.539178 + H -1.636429 -2.440259 0.563125 + H 2.578727 -1.062381 0.694362 + H 0.237830 2.975790 -0.957087 + H 3.900595 0.985971 0.163615 + H 2.721538 3.019781 -0.681003 + H -3.774917 -0.032341 -0.511118 + H -4.374228 1.039585 0.791139 + H -3.827012 1.712576 -0.774136 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.953323 -0.310382 0.629617 + 1 C 6.0000 0 12.011 1.465784 3.982669 -1.126103 + 2 C 6.0000 0 12.011 5.336880 1.853621 0.061770 + 3 C 6.0000 0 12.011 4.086493 4.009812 -0.830629 + 4 C 6.0000 0 12.011 -6.904485 1.773312 -0.038372 + 5 C 6.0000 0 12.011 1.306072 -0.387906 0.332669 + 6 C 6.0000 0 12.011 0.084118 1.810783 -0.544436 + 7 O 8.0000 0 15.999 1.238257 -4.700257 1.759957 + 8 O 8.0000 0 15.999 -3.634188 2.165505 3.202325 + 9 O 8.0000 0 15.999 -2.487293 -2.929903 0.565357 + 10 C 6.0000 0 12.011 0.087854 -2.823880 0.957589 + 11 C 6.0000 0 12.011 -4.276105 1.964428 0.988183 + 12 O 8.0000 0 15.999 -2.531798 1.925812 -1.018899 + 13 H 1.0000 0 1.008 -3.092402 -4.611420 1.064152 + 14 H 1.0000 0 1.008 4.873088 -2.007609 1.312155 + 15 H 1.0000 0 1.008 0.449434 5.623428 -1.808632 + 16 H 1.0000 0 1.008 7.371056 1.863215 0.309188 + 17 H 1.0000 0 1.008 5.142962 5.706559 -1.286909 + 18 H 1.0000 0 1.008 -7.133560 -0.061116 -0.965872 + 19 H 1.0000 0 1.008 -8.266092 1.964531 1.495036 + 20 H 1.0000 0 1.008 -7.232004 3.236299 -1.462906 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785136 0.000 0.000 + C 1 2 0 1.392007 60.367 0.000 + C 2 1 3 1.395680 60.092 0.247 + C 2 1 3 4.617077 101.846 188.520 + C 1 2 3 1.410247 61.123 180.113 + C 2 1 3 1.396509 60.174 180.257 + O 6 1 2 2.404010 90.426 179.727 + O 5 2 1 2.445164 52.191 61.125 + O 8 6 1 2.272442 62.239 182.147 + C 8 6 1 1.239677 30.617 181.696 + C 9 5 2 1.224553 28.983 343.692 + O 12 9 5 1.407301 122.781 178.827 + H 10 8 6 0.981828 80.476 181.060 + H 1 2 3 1.083510 178.458 183.836 + H 2 1 3 1.083315 178.410 176.563 + H 3 1 2 1.084385 119.993 179.816 + H 4 2 1 1.084913 119.710 180.014 + H 5 2 1 1.094497 105.958 307.893 + H 5 2 1 1.089884 134.712 89.622 + H 5 2 1 1.094373 83.507 201.482 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263144 0.000 0.000 + C 1 2 0 2.630512 60.367 0.000 + C 2 1 3 2.637453 60.092 0.247 + C 2 1 3 8.725011 101.846 188.520 + C 1 2 3 2.664981 61.123 180.113 + C 2 1 3 2.639020 60.174 180.257 + O 6 1 2 4.542920 90.426 179.727 + O 5 2 1 4.620690 52.191 61.125 + O 8 6 1 4.294292 62.239 182.147 + C 8 6 1 2.342651 30.617 181.696 + C 9 5 2 2.314069 28.983 343.692 + O 12 9 5 2.659413 122.781 178.827 + H 10 8 6 1.855385 80.476 181.060 + H 1 2 3 2.047536 178.458 183.836 + H 2 1 3 2.047169 178.410 176.563 + H 3 1 2 2.049190 119.993 179.816 + H 4 2 1 2.050188 119.710 180.014 + H 5 2 1 2.068299 105.958 307.893 + H 5 2 1 2.059583 134.712 89.622 + H 5 2 1 2.068065 83.507 201.482 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.523e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25866 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25866 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.50 (62.34%) +Average number of basis functions per batch ... 89.41 (67.22%) +Average number of large shells per batch ... 36.13 (71.55%) +Average number of large basis fcns per batch ... 65.50 (73.26%) +Maximum spatial batch extension ... 18.31, 21.16, 26.07 au +Average spatial batch extension ... 3.31, 3.54, 3.93 au + +Time for grid setup = 0.853 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4948887228 0.000000000000 0.00322209 0.00009975 0.0157428 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49514507 -0.0002563440 0.000922 0.000922 0.010477 0.000317 + *** Restarting incremental Fock matrix formation *** + 2 -648.49585798 -0.0007129084 0.000738 0.001528 0.002286 0.000085 + 3 -648.49588295 -0.0000249786 0.000130 0.000479 0.000575 0.000027 + 4 -648.49588214 0.0000008099 0.000322 0.000371 0.000468 0.000016 + 5 -648.49588365 -0.0000015079 0.000029 0.000124 0.000127 0.000006 + 6 -648.49588363 0.0000000211 0.000044 0.000082 0.000090 0.000003 + 7 -648.49588369 -0.0000000634 0.000006 0.000018 0.000027 0.000001 + 8 -648.49588369 -0.0000000004 0.000005 0.000008 0.000017 0.000001 + 9 -648.49588369 -0.0000000004 0.000003 0.000007 0.000011 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97516 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97516 +Total number of batches ... 1532 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4644 +Average number of shells per batch ... 45.59 (56.28%) +Average number of basis functions per batch ... 81.02 (60.92%) +Average number of large shells per batch ... 32.00 (70.19%) +Average number of large basis fcns per batch ... 58.18 (71.80%) +Maximum spatial batch extension ... 18.21, 19.76, 21.15 au +Average spatial batch extension ... 2.28, 2.36, 2.55 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000281775 +Integrated number of electrons ... 93.999996920 +Previous integrated no of electrons ... 94.004112448 +Total Energy : -648.49560192 Eh -17646.46246 eV + Last Energy change ... -4.9602e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7269e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495601920857 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000499111 0.000307188 0.000029599 + 2 C : 0.000725491 0.000188044 0.000007291 + 3 C : -0.000112213 -0.000123776 0.000009051 + 4 C : -0.000158154 -0.000057020 -0.000003503 + 5 C : 0.000006184 0.000015555 0.000192017 + 6 C : -0.000063476 0.000025074 0.000154072 + 7 C : -0.001044302 -0.000080528 -0.000185153 + 8 O : -0.000055119 0.000019740 0.000006264 + 9 O : -0.000038705 0.000272883 -0.000283492 + 10 O : 0.000278539 0.000131194 0.000153316 + 11 C : -0.000134969 -0.000214052 -0.000215217 + 12 C : -0.000067836 -0.000555238 0.000643648 + 13 O : 0.000625311 0.000079112 -0.000213918 + 14 H : 0.000015891 -0.000026552 0.000018227 + 15 H : -0.000230931 -0.000145037 0.000005696 + 16 H : -0.000186241 -0.000098498 -0.000003067 + 17 H : 0.000007217 0.000015001 0.000014425 + 18 H : -0.000004228 0.000004421 -0.000012500 + 19 H : 0.000114261 0.000080465 -0.000092517 + 20 H : -0.000052380 0.000064907 -0.000076014 + 21 H : -0.000060454 0.000084540 0.000010674 + +Norm of the cartesian gradient ... 0.001972414 +RMS gradient ... 0.000248501 +MAX gradient ... 0.001044302 + +------- +TIMINGS +------- + +Total SCF gradient time ... 47.672 sec + +One electron gradient .... 0.313 sec ( 0.7%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 36.300 sec ( 76.1%) +XC gradient .... 10.434 sec ( 21.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495601921 Eh +Current gradient norm .... 0.001972414 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995047065 +Lowest eigenvalues of augmented Hessian: + -0.000019867 0.001367310 0.012966755 0.016906953 0.021105180 +Length of the computed step .... 0.099899718 +The final length of the internal step .... 0.099899718 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0103591182 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0175338905 RMS(Int)= 0.6515437943 + Iter 1: RMS(Cart)= 0.0002534097 RMS(Int)= 0.0001410971 + Iter 2: RMS(Cart)= 0.0000060456 RMS(Int)= 0.0000029580 + Iter 3: RMS(Cart)= 0.0000001907 RMS(Int)= 0.0000001025 + Iter 4: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000022 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00002098 0.00000500 NO + RMS gradient 0.00012083 0.00010000 NO + MAX gradient 0.00050452 0.00030000 NO + RMS step 0.01035912 0.00200000 NO + MAX step 0.03478422 0.00400000 NO + .................................................... + Max(Bonds) 0.0005 Max(Angles) 0.15 + Max(Dihed) 1.99 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3920 -0.000151 0.0001 1.3921 + 2. B(C 3,C 2) 1.4010 0.000008 0.0001 1.4011 + 3. B(C 3,C 1) 1.3957 -0.000157 -0.0001 1.3956 + 4. B(C 5,C 0) 1.4102 0.000140 -0.0001 1.4101 + 5. B(C 6,C 5) 1.4097 0.000107 -0.0002 1.4095 + 6. B(C 6,C 1) 1.3965 0.000248 0.0001 1.3966 + 7. B(C 10,C 5) 1.4787 0.000014 0.0001 1.4788 + 8. B(C 10,O 9) 1.3796 -0.000321 0.0003 1.3799 + 9. B(C 10,O 7) 1.2397 -0.000044 -0.0000 1.2396 + 10. B(C 11,O 8) 1.2246 -0.000271 0.0000 1.2246 + 11. B(C 11,C 4) 1.4966 0.000000 0.0001 1.4967 + 12. B(O 12,C 11) 1.4073 0.000319 0.0001 1.4074 + 13. B(O 12,C 6) 1.4082 -0.000505 0.0005 1.4087 + 14. B(H 13,O 9) 0.9818 0.000022 0.0001 0.9819 + 15. B(H 14,C 0) 1.0835 0.000012 -0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000021 -0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 0.000005 -0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000007 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0945 -0.000030 0.0002 1.0947 + 20. B(H 19,C 4) 1.0899 -0.000025 0.0001 1.0900 + 21. B(H 20,C 4) 1.0944 0.000067 -0.0003 1.0941 + 22. A(C 5,C 0,H 14) 117.34 -0.000296 0.04 117.38 + 23. A(C 2,C 0,C 5) 121.49 0.000040 0.00 121.49 + 24. A(C 2,C 0,H 14) 121.17 0.000256 -0.04 121.13 + 25. A(C 3,C 1,C 6) 120.27 0.000133 0.01 120.28 + 26. A(C 6,C 1,H 15) 118.24 -0.000285 -0.01 118.23 + 27. A(C 3,C 1,H 15) 121.49 0.000152 -0.01 121.49 + 28. A(C 3,C 2,H 16) 120.38 -0.000008 -0.01 120.37 + 29. A(C 0,C 2,H 16) 119.99 0.000030 0.01 120.01 + 30. A(C 0,C 2,C 3) 119.63 -0.000023 -0.01 119.62 + 31. A(C 1,C 3,H 17) 119.71 -0.000036 0.02 119.73 + 32. A(C 1,C 3,C 2) 119.91 0.000034 -0.01 119.90 + 33. A(C 2,C 3,H 17) 120.38 0.000002 -0.01 120.37 + 34. A(H 18,C 4,H 20) 107.52 -0.000020 0.07 107.59 + 35. A(C 11,C 4,H 20) 110.45 0.000003 0.06 110.51 + 36. A(H 18,C 4,H 19) 110.06 0.000064 -0.13 109.93 + 37. A(C 11,C 4,H 19) 109.75 0.000174 -0.00 109.75 + 38. A(H 19,C 4,H 20) 110.03 -0.000112 0.08 110.11 + 39. A(C 11,C 4,H 18) 109.00 -0.000113 -0.08 108.92 + 40. A(C 0,C 5,C 10) 115.69 -0.000107 0.01 115.70 + 41. A(C 0,C 5,C 6) 117.93 0.000062 0.01 117.94 + 42. A(C 6,C 5,C 10) 126.38 0.000044 -0.02 126.36 + 43. A(C 5,C 6,O 12) 123.04 0.000167 0.15 123.19 + 44. A(C 1,C 6,O 12) 116.09 0.000079 -0.13 115.96 + 45. A(C 1,C 6,C 5) 120.77 -0.000246 -0.01 120.77 + 46. A(C 10,O 9,H 13) 108.58 -0.000049 -0.05 108.53 + 47. A(O 7,C 10,O 9) 120.27 0.000002 0.01 120.27 + 48. A(C 5,C 10,O 9) 115.62 -0.000082 -0.02 115.60 + 49. A(C 5,C 10,O 7) 124.11 0.000082 0.01 124.12 + 50. A(C 4,C 11,O 12) 109.55 -0.000170 -0.00 109.55 + 51. A(C 4,C 11,O 8) 127.66 0.000134 -0.03 127.63 + 52. A(O 8,C 11,O 12) 122.78 0.000033 0.03 122.81 + 53. A(C 6,O 12,C 11) 120.72 -0.000071 -0.00 120.72 + 54. D(C 3,C 2,C 0,H 14) 179.63 -0.000019 0.06 179.69 + 55. D(H 16,C 2,C 0,C 5) 179.93 -0.000008 0.05 179.98 + 56. D(H 16,C 2,C 0,H 14) -0.30 -0.000018 0.05 -0.25 + 57. D(C 3,C 2,C 0,C 5) -0.13 -0.000010 0.06 -0.07 + 58. D(H 17,C 3,C 1,C 6) -179.98 0.000004 -0.04 -180.02 + 59. D(C 1,C 3,C 2,H 16) -179.57 0.000008 0.05 -179.52 + 60. D(C 2,C 3,C 1,C 6) -0.24 0.000002 -0.06 -0.30 + 61. D(H 17,C 3,C 2,H 16) 0.17 0.000006 0.03 0.19 + 62. D(H 17,C 3,C 2,C 0) -179.77 0.000008 0.02 -179.75 + 63. D(C 2,C 3,C 1,H 15) 179.87 -0.000000 -0.10 179.78 + 64. D(H 17,C 3,C 1,H 15) 0.13 0.000002 -0.07 0.06 + 65. D(C 1,C 3,C 2,C 0) 0.49 0.000010 0.04 0.53 + 66. D(C 6,C 5,C 0,H 14) 179.75 0.000006 -0.13 179.62 + 67. D(C 10,C 5,C 0,C 2) 178.81 -0.000023 -0.07 178.74 + 68. D(C 6,C 5,C 0,C 2) -0.48 -0.000002 -0.13 -0.60 + 69. D(C 10,C 5,C 0,H 14) -0.96 -0.000015 -0.08 -1.04 + 70. D(O 12,C 6,C 5,C 10) -2.05 0.000040 0.17 -1.88 + 71. D(C 1,C 6,C 5,C 10) -178.47 0.000037 0.04 -178.42 + 72. D(C 1,C 6,C 5,C 0) 0.73 0.000012 0.10 0.83 + 73. D(O 12,C 6,C 1,H 15) 2.85 -0.000017 -0.11 2.74 + 74. D(O 12,C 6,C 1,C 3) -177.05 -0.000019 -0.14 -177.19 + 75. D(O 12,C 6,C 5,C 0) 177.15 0.000015 0.23 177.38 + 76. D(C 5,C 6,C 1,H 15) 179.51 -0.000010 0.02 179.53 + 77. D(C 5,C 6,C 1,C 3) -0.39 -0.000012 -0.01 -0.40 + 78. D(O 7,C 10,O 9,H 13) 1.56 -0.000056 0.14 1.69 + 79. D(C 5,C 10,O 9,H 13) -179.14 0.000041 -0.20 -179.34 + 80. D(O 9,C 10,C 5,C 6) 1.82 -0.000128 1.71 3.53 + 81. D(O 9,C 10,C 5,C 0) -177.39 -0.000106 1.65 -175.74 + 82. D(O 7,C 10,C 5,C 6) -178.90 -0.000027 1.35 -177.55 + 83. D(O 7,C 10,C 5,C 0) 1.88 -0.000004 1.30 3.18 + 84. D(O 8,C 11,C 4,H 18) -116.84 -0.000224 1.99 -114.84 + 85. D(O 12,C 11,C 4,H 20) -53.71 0.000075 1.74 -51.97 + 86. D(O 12,C 11,C 4,H 19) -175.19 0.000099 1.60 -173.59 + 87. D(O 12,C 11,C 4,H 18) 64.21 -0.000016 1.81 66.02 + 88. D(O 8,C 11,C 4,H 20) 125.25 -0.000133 1.92 127.17 + 89. D(O 8,C 11,C 4,H 19) 3.77 -0.000109 1.78 5.55 + 90. D(C 6,O 12,C 11,O 8) 7.78 0.000074 -0.16 7.62 + 91. D(C 6,O 12,C 11,C 4) -173.20 -0.000120 0.01 -173.19 + 92. D(C 11,O 12,C 6,C 5) 72.71 0.000006 -1.39 71.32 + 93. D(C 11,O 12,C 6,C 1) -110.72 -0.000003 -1.27 -111.98 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.090609 -0.161423 0.336293 + C 0.777963 2.109308 -0.599992 + C 2.824799 0.981302 0.031233 + C 2.164888 2.121769 -0.445101 + C -3.653716 0.939227 -0.016547 + C 0.689863 -0.200845 0.178718 + C 0.044881 0.962233 -0.288016 + O 0.646070 -2.473290 0.962540 + O -1.921504 1.108048 1.700723 + O -1.314083 -1.553672 0.271470 + C 0.042930 -1.487983 0.513007 + C -2.262087 1.028617 0.527156 + O -1.340177 1.029164 -0.536310 + H -1.635828 -2.442191 0.538152 + H 2.576425 -1.058384 0.701537 + H 0.241279 2.977611 -0.962747 + H 3.901273 0.985156 0.161837 + H 2.725608 3.017570 -0.690382 + H -3.784774 -0.034988 -0.498298 + H -4.373696 1.052759 0.793867 + H -3.818543 1.708693 -0.776621 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.950679 -0.305045 0.635502 + 1 C 6.0000 0 12.011 1.470136 3.986014 -1.133820 + 2 C 6.0000 0 12.011 5.338096 1.854392 0.059021 + 3 C 6.0000 0 12.011 4.091046 4.009563 -0.841119 + 4 C 6.0000 0 12.011 -6.904522 1.774881 -0.031270 + 5 C 6.0000 0 12.011 1.303653 -0.379542 0.337728 + 6 C 6.0000 0 12.011 0.084814 1.818357 -0.544272 + 7 O 8.0000 0 15.999 1.220896 -4.673840 1.818938 + 8 O 8.0000 0 15.999 -3.631117 2.093907 3.213901 + 9 O 8.0000 0 15.999 -2.483257 -2.936015 0.513005 + 10 C 6.0000 0 12.011 0.081126 -2.811880 0.969443 + 11 C 6.0000 0 12.011 -4.274725 1.943804 0.996181 + 12 O 8.0000 0 15.999 -2.532567 1.944839 -1.013479 + 13 H 1.0000 0 1.008 -3.091267 -4.615073 1.016960 + 14 H 1.0000 0 1.008 4.868738 -2.000057 1.325714 + 15 H 1.0000 0 1.008 0.455952 5.626869 -1.819328 + 16 H 1.0000 0 1.008 7.372337 1.861676 0.305828 + 17 H 1.0000 0 1.008 5.150652 5.702381 -1.304633 + 18 H 1.0000 0 1.008 -7.152186 -0.066117 -0.941648 + 19 H 1.0000 0 1.008 -8.265089 1.989425 1.500192 + 20 H 1.0000 0 1.008 -7.216000 3.228962 -1.467601 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.784940 0.000 0.000 + C 1 2 0 1.392090 60.370 0.000 + C 2 1 3 1.395603 60.103 0.268 + C 2 1 3 4.620527 101.721 188.474 + C 1 2 3 1.410132 61.120 180.187 + C 2 1 3 1.396609 60.174 180.235 + O 6 1 2 2.404225 90.463 180.282 + O 5 2 1 2.445010 52.533 59.863 + O 8 6 1 2.272768 62.234 183.532 + C 8 6 1 1.239632 30.612 182.864 + C 9 5 2 1.224567 28.999 343.998 + O 12 9 5 1.407437 122.815 179.030 + H 10 8 6 0.981889 80.437 180.979 + H 1 2 3 1.083495 178.502 181.338 + H 2 1 3 1.083314 178.407 178.941 + H 3 1 2 1.084375 120.005 179.787 + H 4 2 1 1.084909 119.729 180.016 + H 5 2 1 1.094694 106.536 308.091 + H 5 2 1 1.089970 134.512 90.319 + H 5 2 1 1.094056 83.031 201.757 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.262773 0.000 0.000 + C 1 2 0 2.630669 60.370 0.000 + C 2 1 3 2.637308 60.103 0.268 + C 2 1 3 8.731531 101.721 188.474 + C 1 2 3 2.664764 61.120 180.187 + C 2 1 3 2.639209 60.174 180.235 + O 6 1 2 4.543328 90.463 180.282 + O 5 2 1 4.620400 52.533 59.863 + O 8 6 1 4.294909 62.234 183.532 + C 8 6 1 2.342565 30.612 182.864 + C 9 5 2 2.314097 28.999 343.998 + O 12 9 5 2.659671 122.815 179.030 + H 10 8 6 1.855501 80.437 180.979 + H 1 2 3 2.047508 178.502 181.338 + H 2 1 3 2.047167 178.407 178.941 + H 3 1 2 2.049171 120.005 179.787 + H 4 2 1 2.050181 119.729 180.016 + H 5 2 1 2.068671 106.536 308.091 + H 5 2 1 2.059744 134.512 90.319 + H 5 2 1 2.067466 83.031 201.757 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.522e-04 +Time for diagonalization ... 0.039 sec +Time for construction of square roots ... 0.005 sec +Total time needed ... 0.044 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25867 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25867 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.44 (62.28%) +Average number of basis functions per batch ... 89.29 (67.13%) +Average number of large shells per batch ... 36.18 (71.72%) +Average number of large basis fcns per batch ... 65.58 (73.45%) +Maximum spatial batch extension ... 18.31, 21.19, 25.60 au +Average spatial batch extension ... 3.28, 3.53, 3.88 au + +Time for grid setup = 0.872 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -648.4946797944 0.000000000000 0.00332298 0.00011094 0.0156925 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -648.49499036 -0.0003105705 0.000932 0.000932 0.010804 0.000352 + *** Restarting incremental Fock matrix formation *** + 2 -648.49585339 -0.0008630217 0.000745 0.001726 0.002346 0.000091 + 3 -648.49588347 -0.0000300806 0.000130 0.000472 0.000471 0.000024 + 4 -648.49588335 0.0000001149 0.000191 0.000229 0.000350 0.000013 + 5 -648.49588418 -0.0000008233 0.000060 0.000124 0.000232 0.000009 + 6 -648.49588414 0.0000000372 0.000056 0.000058 0.000140 0.000005 + 7 -648.49588427 -0.0000001366 0.000011 0.000041 0.000044 0.000002 + 8 -648.49588428 -0.0000000025 0.000009 0.000017 0.000024 0.000001 + 9 -648.49588428 -0.0000000027 0.000007 0.000013 0.000019 0.000001 + 10 -648.49588428 -0.0000000006 0.000004 0.000008 0.000009 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97509 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97509 +Total number of batches ... 1534 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.61 (56.31%) +Average number of basis functions per batch ... 81.05 (60.94%) +Average number of large shells per batch ... 32.01 (70.18%) +Average number of large basis fcns per batch ... 58.20 (71.81%) +Maximum spatial batch extension ... 18.21, 19.41, 21.18 au +Average spatial batch extension ... 2.27, 2.38, 2.53 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000268919 +Integrated number of electrons ... 93.999984234 +Previous integrated no of electrons ... 94.003974371 +Total Energy : -648.49561536 Eh -17646.46282 eV + Last Energy change ... -4.9295e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7774e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495615362615 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000305873 0.000157248 -0.000000321 + 2 C : 0.000737237 0.000146712 0.000023580 + 3 C : -0.000010862 -0.000169487 0.000037733 + 4 C : -0.000243981 0.000069335 -0.000036221 + 5 C : 0.000000134 0.000036561 -0.000019640 + 6 C : 0.000163840 0.000279946 -0.000035933 + 7 C : -0.000829452 -0.000379122 0.000028174 + 8 O : 0.000023761 -0.000086990 -0.000053571 + 9 O : -0.000077260 0.000200400 -0.000244004 + 10 O : 0.000106183 0.000197625 -0.000005640 + 11 C : -0.000201048 -0.000110659 0.000109488 + 12 C : 0.000037399 -0.000498928 0.000783908 + 13 O : 0.000353150 0.000195724 -0.000500270 + 14 H : 0.000052492 -0.000082392 0.000028242 + 15 H : -0.000149571 -0.000086648 0.000010449 + 16 H : -0.000162934 -0.000082684 -0.000003962 + 17 H : 0.000001756 0.000040448 0.000009457 + 18 H : 0.000024581 -0.000012146 -0.000017133 + 19 H : 0.000074310 0.000034604 0.000028885 + 20 H : -0.000078624 0.000043418 -0.000059655 + 21 H : -0.000036543 0.000105122 0.000067106 + +Norm of the cartesian gradient ... 0.001828369 +RMS gradient ... 0.000230353 +MAX gradient ... 0.000829452 + +------- +TIMINGS +------- + +Total SCF gradient time ... 48.484 sec + +One electron gradient .... 0.315 sec ( 0.6%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 36.782 sec ( 75.9%) +XC gradient .... 10.752 sec ( 22.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495615363 Eh +Current gradient norm .... 0.001828369 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997285943 +Lowest eigenvalues of augmented Hessian: + -0.000010662 0.001008156 0.012495794 0.016137636 0.021086706 +Length of the computed step .... 0.073826100 +The final length of the internal step .... 0.073826100 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0076554100 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0121113963 RMS(Int)= 0.6514717726 + Iter 1: RMS(Cart)= 0.0001220815 RMS(Int)= 0.0000726228 + Iter 2: RMS(Cart)= 0.0000021646 RMS(Int)= 0.0000010639 + Iter 3: RMS(Cart)= 0.0000000481 RMS(Int)= 0.0000000284 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00001344 0.00000500 NO + RMS gradient 0.00011174 0.00010000 NO + MAX gradient 0.00042731 0.00030000 NO + RMS step 0.00765541 0.00200000 NO + MAX step 0.02697733 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.09 + Max(Dihed) 1.55 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3921 -0.000093 0.0002 1.3922 + 2. B(C 3,C 2) 1.4011 0.000072 -0.0000 1.4011 + 3. B(C 3,C 1) 1.3956 -0.000188 0.0002 1.3958 + 4. B(C 5,C 0) 1.4101 0.000087 -0.0002 1.4100 + 5. B(C 6,C 5) 1.4095 -0.000062 -0.0001 1.4094 + 6. B(C 6,C 1) 1.3966 0.000273 -0.0002 1.3964 + 7. B(C 10,C 5) 1.4788 0.000092 -0.0001 1.4788 + 8. B(C 10,O 9) 1.3799 -0.000162 0.0003 1.3802 + 9. B(C 10,O 7) 1.2396 0.000058 -0.0001 1.2396 + 10. B(C 11,O 8) 1.2246 -0.000256 0.0002 1.2247 + 11. B(C 11,C 4) 1.4967 0.000062 -0.0000 1.4967 + 12. B(O 12,C 11) 1.4074 0.000427 -0.0004 1.4070 + 13. B(O 12,C 6) 1.4087 -0.000218 0.0006 1.4093 + 14. B(H 13,O 9) 0.9819 0.000064 -0.0000 0.9819 + 15. B(H 14,C 0) 1.0835 0.000002 -0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000022 -0.0000 1.0833 + 17. B(H 16,C 2) 1.0844 -0.000002 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000008 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0947 -0.000038 0.0002 1.0949 + 20. B(H 19,C 4) 1.0900 0.000003 0.0001 1.0900 + 21. B(H 20,C 4) 1.0941 0.000040 -0.0002 1.0938 + 22. A(C 5,C 0,H 14) 117.38 -0.000180 0.06 117.44 + 23. A(C 2,C 0,C 5) 121.49 0.000007 -0.00 121.49 + 24. A(C 2,C 0,H 14) 121.13 0.000173 -0.06 121.07 + 25. A(C 3,C 1,C 6) 120.28 0.000162 -0.02 120.26 + 26. A(C 6,C 1,H 15) 118.23 -0.000272 0.05 118.28 + 27. A(C 3,C 1,H 15) 121.49 0.000110 -0.03 121.46 + 28. A(C 3,C 2,H 16) 120.37 -0.000021 0.00 120.37 + 29. A(C 0,C 2,H 16) 120.01 0.000067 -0.01 120.00 + 30. A(C 0,C 2,C 3) 119.62 -0.000046 0.01 119.63 + 31. A(C 1,C 3,H 17) 119.73 0.000011 0.01 119.74 + 32. A(C 1,C 3,C 2) 119.90 0.000003 -0.01 119.90 + 33. A(C 2,C 3,H 17) 120.37 -0.000014 -0.00 120.36 + 34. A(H 18,C 4,H 20) 107.59 0.000059 0.03 107.62 + 35. A(C 11,C 4,H 20) 110.51 -0.000028 0.06 110.58 + 36. A(H 18,C 4,H 19) 109.93 0.000003 -0.09 109.84 + 37. A(C 11,C 4,H 19) 109.75 0.000174 -0.04 109.71 + 38. A(H 19,C 4,H 20) 110.11 -0.000109 0.08 110.19 + 39. A(C 11,C 4,H 18) 108.92 -0.000103 -0.05 108.88 + 40. A(C 0,C 5,C 10) 115.70 -0.000021 0.01 115.71 + 41. A(C 0,C 5,C 6) 117.94 0.000145 -0.02 117.92 + 42. A(C 6,C 5,C 10) 126.36 -0.000124 0.00 126.37 + 43. A(C 5,C 6,O 12) 123.19 0.000261 0.05 123.24 + 44. A(C 1,C 6,O 12) 115.96 0.000010 -0.08 115.88 + 45. A(C 1,C 6,C 5) 120.77 -0.000271 0.04 120.80 + 46. A(C 10,O 9,H 13) 108.53 -0.000141 -0.01 108.52 + 47. A(O 7,C 10,O 9) 120.27 0.000027 0.00 120.28 + 48. A(C 5,C 10,O 9) 115.60 -0.000107 -0.00 115.59 + 49. A(C 5,C 10,O 7) 124.12 0.000078 -0.00 124.12 + 50. A(C 4,C 11,O 12) 109.55 -0.000203 0.03 109.58 + 51. A(C 4,C 11,O 8) 127.63 0.000092 -0.04 127.60 + 52. A(O 8,C 11,O 12) 122.82 0.000108 0.00 122.82 + 53. A(C 6,O 12,C 11) 120.72 -0.000253 0.04 120.76 + 54. D(C 3,C 2,C 0,H 14) 179.69 -0.000006 0.06 179.76 + 55. D(H 16,C 2,C 0,C 5) 179.98 -0.000015 0.06 180.04 + 56. D(H 16,C 2,C 0,H 14) -0.25 -0.000009 0.06 -0.19 + 57. D(C 3,C 2,C 0,C 5) -0.07 -0.000012 0.06 -0.01 + 58. D(H 17,C 3,C 1,C 6) 179.98 -0.000003 -0.03 179.96 + 59. D(C 1,C 3,C 2,H 16) -179.52 0.000013 0.00 -179.52 + 60. D(C 2,C 3,C 1,C 6) -0.30 -0.000000 -0.04 -0.34 + 61. D(H 17,C 3,C 2,H 16) 0.19 0.000015 -0.02 0.18 + 62. D(H 17,C 3,C 2,C 0) -179.75 0.000013 -0.02 -179.77 + 63. D(C 2,C 3,C 1,H 15) 179.78 0.000000 -0.06 179.72 + 64. D(H 17,C 3,C 1,H 15) 0.06 -0.000002 -0.04 0.02 + 65. D(C 1,C 3,C 2,C 0) 0.53 0.000010 -0.00 0.53 + 66. D(C 6,C 5,C 0,H 14) 179.62 -0.000004 -0.08 179.55 + 67. D(C 10,C 5,C 0,C 2) 178.74 -0.000007 0.00 178.74 + 68. D(C 6,C 5,C 0,C 2) -0.60 0.000002 -0.07 -0.68 + 69. D(C 10,C 5,C 0,H 14) -1.04 -0.000014 0.00 -1.04 + 70. D(O 12,C 6,C 5,C 10) -1.88 0.000023 0.00 -1.87 + 71. D(C 1,C 6,C 5,C 10) -178.42 0.000016 -0.06 -178.48 + 72. D(C 1,C 6,C 5,C 0) 0.83 0.000006 0.03 0.86 + 73. D(O 12,C 6,C 1,H 15) 2.74 -0.000024 -0.02 2.73 + 74. D(O 12,C 6,C 1,C 3) -177.18 -0.000024 -0.03 -177.22 + 75. D(O 12,C 6,C 5,C 0) 177.38 0.000014 0.09 177.47 + 76. D(C 5,C 6,C 1,H 15) 179.53 -0.000008 0.05 179.58 + 77. D(C 5,C 6,C 1,C 3) -0.40 -0.000008 0.03 -0.37 + 78. D(O 7,C 10,O 9,H 13) 1.69 0.000009 0.09 1.78 + 79. D(C 5,C 10,O 9,H 13) -179.34 -0.000050 -0.05 -179.40 + 80. D(O 9,C 10,C 5,C 6) 3.53 -0.000021 1.31 4.84 + 81. D(O 9,C 10,C 5,C 0) -175.74 -0.000013 1.22 -174.52 + 82. D(O 7,C 10,C 5,C 6) -177.55 -0.000084 1.16 -176.39 + 83. D(O 7,C 10,C 5,C 0) 3.18 -0.000076 1.07 4.25 + 84. D(O 8,C 11,C 4,H 18) -114.84 -0.000136 1.55 -113.30 + 85. D(O 12,C 11,C 4,H 20) -51.97 0.000052 1.23 -50.74 + 86. D(O 12,C 11,C 4,H 19) -173.59 0.000091 1.11 -172.48 + 87. D(O 12,C 11,C 4,H 18) 66.02 0.000045 1.27 67.30 + 88. D(O 8,C 11,C 4,H 20) 127.17 -0.000130 1.50 128.67 + 89. D(O 8,C 11,C 4,H 19) 5.55 -0.000091 1.38 6.93 + 90. D(C 6,O 12,C 11,O 8) 7.62 0.000038 -0.14 7.48 + 91. D(C 6,O 12,C 11,C 4) -173.19 -0.000133 0.12 -173.08 + 92. D(C 11,O 12,C 6,C 5) 71.32 -0.000046 -0.78 70.53 + 93. D(C 11,O 12,C 6,C 1) -111.98 -0.000049 -0.72 -112.70 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.089599 -0.160295 0.336824 + C 0.779609 2.111521 -0.600957 + C 2.825396 0.980882 0.029163 + C 2.166904 2.121866 -0.447871 + C -3.653639 0.938436 -0.014434 + C 0.688889 -0.197965 0.179938 + C 0.045630 0.965744 -0.287263 + O 0.638266 -2.462283 0.986121 + O -1.921040 1.085828 1.704089 + O -1.312586 -1.556021 0.251549 + C 0.039935 -1.483274 0.517016 + C -2.261780 1.023353 0.529368 + O -1.340162 1.036358 -0.533724 + H -1.636208 -2.442797 0.521626 + H 2.575286 -1.056696 0.703575 + H 0.244265 2.980778 -0.963294 + H 3.902039 0.983001 0.158407 + H 2.728906 3.016406 -0.694757 + H -3.790438 -0.039897 -0.486507 + H -4.372857 1.062251 0.795234 + H -3.813833 1.701483 -0.781583 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.948771 -0.302913 0.636505 + 1 C 6.0000 0 12.011 1.473247 3.990196 -1.135644 + 2 C 6.0000 0 12.011 5.339224 1.853598 0.055111 + 3 C 6.0000 0 12.011 4.094854 4.009746 -0.846354 + 4 C 6.0000 0 12.011 -6.904377 1.773387 -0.027276 + 5 C 6.0000 0 12.011 1.301812 -0.374100 0.340033 + 6 C 6.0000 0 12.011 0.086228 1.824992 -0.542849 + 7 O 8.0000 0 15.999 1.206148 -4.653040 1.863499 + 8 O 8.0000 0 15.999 -3.630240 2.051917 3.220262 + 9 O 8.0000 0 15.999 -2.480428 -2.940454 0.475358 + 10 C 6.0000 0 12.011 0.075466 -2.802982 0.977019 + 11 C 6.0000 0 12.011 -4.274146 1.933857 1.000360 + 12 O 8.0000 0 15.999 -2.532540 1.958434 -1.008592 + 13 H 1.0000 0 1.008 -3.091984 -4.616217 0.985730 + 14 H 1.0000 0 1.008 4.866585 -1.996865 1.329564 + 15 H 1.0000 0 1.008 0.461594 5.632854 -1.820361 + 16 H 1.0000 0 1.008 7.373786 1.857603 0.299345 + 17 H 1.0000 0 1.008 5.156884 5.700182 -1.312901 + 18 H 1.0000 0 1.008 -7.162889 -0.075395 -0.919364 + 19 H 1.0000 0 1.008 -8.263502 2.007364 1.502775 + 20 H 1.0000 0 1.008 -7.207099 3.215337 -1.476978 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785077 0.000 0.000 + C 1 2 0 1.392241 60.367 0.000 + C 2 1 3 1.395754 60.106 0.266 + C 2 1 3 4.623183 101.615 188.366 + C 1 2 3 1.409972 61.122 180.248 + C 2 1 3 1.396400 60.151 180.188 + O 6 1 2 2.404086 90.502 180.804 + O 5 2 1 2.444779 52.721 59.216 + O 8 6 1 2.273045 62.237 184.590 + C 8 6 1 1.239564 30.613 183.830 + C 9 5 2 1.224736 29.017 344.330 + O 12 9 5 1.407023 122.820 179.336 + H 10 8 6 0.981857 80.439 180.974 + H 1 2 3 1.083481 178.566 179.236 + H 2 1 3 1.083277 178.432 180.875 + H 3 1 2 1.084376 120.000 179.785 + H 4 2 1 1.084897 119.738 180.037 + H 5 2 1 1.094852 106.969 308.538 + H 5 2 1 1.090031 134.276 91.008 + H 5 2 1 1.093810 82.787 202.257 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263034 0.000 0.000 + C 1 2 0 2.630954 60.367 0.000 + C 2 1 3 2.637593 60.106 0.266 + C 2 1 3 8.736551 101.615 188.366 + C 1 2 3 2.664462 61.122 180.248 + C 2 1 3 2.638813 60.151 180.188 + O 6 1 2 4.543063 90.502 180.804 + O 5 2 1 4.619963 52.721 59.216 + O 8 6 1 4.295432 62.237 184.590 + C 8 6 1 2.342436 30.613 183.830 + C 9 5 2 2.314415 29.017 344.330 + O 12 9 5 2.658888 122.820 179.336 + H 10 8 6 1.855441 80.439 180.974 + H 1 2 3 2.047483 178.566 179.236 + H 2 1 3 2.047096 178.432 180.875 + H 3 1 2 2.049173 120.000 179.785 + H 4 2 1 2.050158 119.738 180.037 + H 5 2 1 2.068971 106.969 308.538 + H 5 2 1 2.059860 134.276 91.008 + H 5 2 1 2.067002 82.787 202.257 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.520e-04 +Time for diagonalization ... 0.189 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.193 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25868 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25868 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.42 (62.25%) +Average number of basis functions per batch ... 89.24 (67.10%) +Average number of large shells per batch ... 36.17 (71.73%) +Average number of large basis fcns per batch ... 65.50 (73.39%) +Maximum spatial batch extension ... 18.31, 21.21, 25.60 au +Average spatial batch extension ... 3.30, 3.54, 3.92 au + +Time for grid setup = 0.859 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49528166 -648.4952816614 0.002437 0.002437 0.006938 0.000262 + *** Restarting incremental Fock matrix formation *** + 1 -648.49580679 -0.0005251330 0.000849 0.001959 0.003192 0.000126 + 2 -648.49587111 -0.0000643168 0.000207 0.000464 0.000520 0.000026 + 3 -648.49587178 -0.0000006707 0.000128 0.000174 0.000416 0.000015 + 4 -648.49587209 -0.0000003072 0.000073 0.000145 0.000198 0.000009 + 5 -648.49587225 -0.0000001606 0.000053 0.000090 0.000184 0.000006 + 6 -648.49587225 0.0000000028 0.000037 0.000059 0.000082 0.000004 + 7 -648.49587232 -0.0000000708 0.000006 0.000027 0.000030 0.000001 + 8 -648.49587232 0.0000000016 0.000009 0.000016 0.000019 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97507 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97507 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.62 (56.33%) +Average number of basis functions per batch ... 81.12 (60.99%) +Average number of large shells per batch ... 31.99 (70.11%) +Average number of large basis fcns per batch ... 58.16 (71.69%) +Maximum spatial batch extension ... 16.83, 20.68, 20.97 au +Average spatial batch extension ... 2.28, 2.40, 2.52 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000252276 +Integrated number of electrons ... 93.999977044 +Previous integrated no of electrons ... 94.003834774 +Total Energy : -648.49562004 Eh -17646.46295 eV + Last Energy change ... -3.9734e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0854e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 58 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495620043807 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000073801 0.000018491 -0.000009266 + 2 C : 0.000415503 0.000064072 0.000015911 + 3 C : 0.000054466 -0.000156161 0.000046970 + 4 C : -0.000193069 0.000125409 -0.000051814 + 5 C : 0.000024502 -0.000021188 -0.000141887 + 6 C : 0.000211250 0.000281906 -0.000080804 + 7 C : -0.000306950 -0.000402294 0.000144452 + 8 O : 0.000054755 -0.000110715 -0.000019264 + 9 O : -0.000022910 0.000061613 -0.000143934 + 10 O : -0.000074811 0.000101763 -0.000071971 + 11 C : -0.000083996 0.000024361 0.000143091 + 12 C : -0.000030352 -0.000164806 0.000604287 + 13 O : 0.000075384 0.000173464 -0.000455166 + 14 H : 0.000039017 -0.000060011 0.000021423 + 15 H : -0.000044392 -0.000024051 0.000002320 + 16 H : -0.000084487 -0.000045170 0.000004599 + 17 H : 0.000002658 0.000037989 -0.000004400 + 18 H : 0.000035080 -0.000023681 -0.000008211 + 19 H : 0.000012433 0.000002769 0.000072476 + 20 H : -0.000046752 0.000011580 -0.000003971 + 21 H : -0.000000052 0.000087706 0.000081487 + +Norm of the cartesian gradient ... 0.001210668 +RMS gradient ... 0.000152530 +MAX gradient ... 0.000604287 + +------- +TIMINGS +------- + +Total SCF gradient time ... 50.565 sec + +One electron gradient .... 0.309 sec ( 0.6%) +Prescreening matrices .... 0.075 sec ( 0.1%) +Two electron gradient .... 38.781 sec ( 76.7%) +XC gradient .... 10.463 sec ( 20.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495620044 Eh +Current gradient norm .... 0.001210668 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999882606 +Lowest eigenvalues of augmented Hessian: + -0.000002832 0.001093040 0.012283758 0.015143529 0.021027081 +Length of the computed step .... 0.015324148 +The final length of the internal step .... 0.015324148 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0015890401 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0030094047 RMS(Int)= 0.0015887691 + Iter 1: RMS(Cart)= 0.0000058532 RMS(Int)= 0.0000043668 + Iter 2: RMS(Cart)= 0.0000000253 RMS(Int)= 0.0000000154 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000468 0.00000500 YES + RMS gradient 0.00007692 0.00010000 YES + MAX gradient 0.00034560 0.00030000 NO + RMS step 0.00158904 0.00200000 YES + MAX step 0.00611128 0.00400000 NO + .................................................... + Max(Bonds) 0.0005 Max(Angles) 0.05 + Max(Dihed) 0.35 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3922 -0.000028 0.0001 1.3923 + 2. B(C 3,C 2) 1.4011 0.000095 -0.0001 1.4010 + 3. B(C 3,C 1) 1.3958 -0.000126 0.0002 1.3959 + 4. B(C 5,C 0) 1.4100 0.000018 -0.0001 1.4099 + 5. B(C 6,C 5) 1.4094 -0.000121 0.0001 1.4094 + 6. B(C 6,C 1) 1.3964 0.000156 -0.0002 1.3962 + 7. B(C 10,C 5) 1.4788 0.000080 -0.0001 1.4787 + 8. B(C 10,O 9) 1.3802 0.000048 0.0001 1.3803 + 9. B(C 10,O 7) 1.2396 0.000102 -0.0001 1.2395 + 10. B(C 11,O 8) 1.2247 -0.000157 0.0002 1.2249 + 11. B(C 11,C 4) 1.4967 0.000051 -0.0001 1.4967 + 12. B(O 12,C 11) 1.4070 0.000346 -0.0005 1.4065 + 13. B(O 12,C 6) 1.4093 0.000056 0.0002 1.4095 + 14. B(H 13,O 9) 0.9819 0.000047 -0.0001 0.9818 + 15. B(H 14,C 0) 1.0835 -0.000006 0.0000 1.0835 + 16. B(H 15,C 1) 1.0833 0.000011 -0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 -0.000004 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 0.000002 -0.0000 1.0849 + 19. B(H 18,C 4) 1.0949 -0.000021 0.0000 1.0949 + 20. B(H 19,C 4) 1.0900 0.000019 -0.0000 1.0900 + 21. B(H 20,C 4) 1.0938 0.000013 -0.0001 1.0937 + 22. A(C 5,C 0,H 14) 117.44 -0.000047 0.03 117.48 + 23. A(C 2,C 0,C 5) 121.49 -0.000010 -0.00 121.49 + 24. A(C 2,C 0,H 14) 121.07 0.000057 -0.03 121.03 + 25. A(C 3,C 1,C 6) 120.26 0.000105 -0.03 120.23 + 26. A(C 6,C 1,H 15) 118.28 -0.000156 0.05 118.33 + 27. A(C 3,C 1,H 15) 121.46 0.000051 -0.02 121.44 + 28. A(C 3,C 2,H 16) 120.37 -0.000026 0.01 120.38 + 29. A(C 0,C 2,H 16) 120.00 0.000065 -0.01 119.98 + 30. A(C 0,C 2,C 3) 119.63 -0.000039 0.01 119.64 + 31. A(C 1,C 3,H 17) 119.74 0.000039 -0.00 119.73 + 32. A(C 1,C 3,C 2) 119.90 -0.000019 0.00 119.90 + 33. A(C 2,C 3,H 17) 120.36 -0.000020 0.00 120.37 + 34. A(H 18,C 4,H 20) 107.62 0.000075 -0.01 107.60 + 35. A(C 11,C 4,H 20) 110.58 -0.000049 0.02 110.60 + 36. A(H 18,C 4,H 19) 109.84 -0.000028 -0.01 109.83 + 37. A(C 11,C 4,H 19) 109.71 0.000078 -0.03 109.68 + 38. A(H 19,C 4,H 20) 110.19 -0.000049 0.03 110.22 + 39. A(C 11,C 4,H 18) 108.88 -0.000026 -0.00 108.87 + 40. A(C 0,C 5,C 10) 115.71 0.000021 0.01 115.72 + 41. A(C 0,C 5,C 6) 117.92 0.000118 -0.02 117.90 + 42. A(C 6,C 5,C 10) 126.37 -0.000139 0.02 126.38 + 43. A(C 5,C 6,O 12) 123.24 0.000232 -0.05 123.19 + 44. A(C 1,C 6,O 12) 115.88 -0.000077 0.01 115.89 + 45. A(C 1,C 6,C 5) 120.80 -0.000155 0.04 120.84 + 46. A(C 10,O 9,H 13) 108.52 -0.000101 0.02 108.54 + 47. A(O 7,C 10,O 9) 120.28 0.000009 0.00 120.28 + 48. A(C 5,C 10,O 9) 115.59 -0.000043 0.01 115.60 + 49. A(C 5,C 10,O 7) 124.12 0.000032 -0.01 124.11 + 50. A(C 4,C 11,O 12) 109.58 -0.000146 0.04 109.62 + 51. A(C 4,C 11,O 8) 127.60 0.000088 -0.03 127.57 + 52. A(O 8,C 11,O 12) 122.82 0.000058 -0.01 122.81 + 53. A(C 6,O 12,C 11) 120.76 -0.000224 0.04 120.80 + 54. D(C 3,C 2,C 0,H 14) 179.76 -0.000002 0.03 179.79 + 55. D(H 16,C 2,C 0,C 5) -179.96 -0.000008 0.02 -179.94 + 56. D(H 16,C 2,C 0,H 14) -0.19 -0.000003 0.03 -0.16 + 57. D(C 3,C 2,C 0,C 5) -0.01 -0.000006 0.02 0.01 + 58. D(H 17,C 3,C 1,C 6) 179.96 -0.000005 0.00 179.96 + 59. D(C 1,C 3,C 2,H 16) -179.52 0.000009 -0.03 -179.55 + 60. D(C 2,C 3,C 1,C 6) -0.34 -0.000003 -0.00 -0.34 + 61. D(H 17,C 3,C 2,H 16) 0.18 0.000011 -0.03 0.15 + 62. D(H 17,C 3,C 2,C 0) -179.77 0.000009 -0.03 -179.81 + 63. D(C 2,C 3,C 1,H 15) 179.72 -0.000003 0.00 179.72 + 64. D(H 17,C 3,C 1,H 15) 0.02 -0.000004 0.01 0.02 + 65. D(C 1,C 3,C 2,C 0) 0.53 0.000007 -0.03 0.50 + 66. D(C 6,C 5,C 0,H 14) 179.55 -0.000006 -0.00 179.55 + 67. D(C 10,C 5,C 0,C 2) 178.74 -0.000005 0.06 178.80 + 68. D(C 6,C 5,C 0,C 2) -0.68 -0.000001 0.01 -0.67 + 69. D(C 10,C 5,C 0,H 14) -1.04 -0.000009 0.05 -0.99 + 70. D(O 12,C 6,C 5,C 10) -1.87 0.000013 -0.11 -1.98 + 71. D(C 1,C 6,C 5,C 10) -178.48 0.000007 -0.09 -178.58 + 72. D(C 1,C 6,C 5,C 0) 0.86 0.000005 -0.04 0.83 + 73. D(O 12,C 6,C 1,H 15) 2.73 -0.000018 0.05 2.77 + 74. D(O 12,C 6,C 1,C 3) -177.22 -0.000018 0.05 -177.17 + 75. D(O 12,C 6,C 5,C 0) 177.47 0.000010 -0.05 177.42 + 76. D(C 5,C 6,C 1,H 15) 179.58 -0.000003 0.03 179.61 + 77. D(C 5,C 6,C 1,C 3) -0.37 -0.000002 0.03 -0.33 + 78. D(O 7,C 10,O 9,H 13) 1.78 0.000025 0.01 1.79 + 79. D(C 5,C 10,O 9,H 13) -179.40 -0.000056 0.05 -179.35 + 80. D(O 9,C 10,C 5,C 6) 4.84 0.000033 0.23 5.06 + 81. D(O 9,C 10,C 5,C 0) -174.52 0.000035 0.17 -174.35 + 82. D(O 7,C 10,C 5,C 6) -176.39 -0.000051 0.27 -176.12 + 83. D(O 7,C 10,C 5,C 0) 4.25 -0.000050 0.21 4.46 + 84. D(O 8,C 11,C 4,H 18) -113.30 -0.000027 0.35 -112.95 + 85. D(O 12,C 11,C 4,H 20) -50.74 -0.000013 0.24 -50.50 + 86. D(O 12,C 11,C 4,H 19) -172.48 0.000030 0.20 -172.28 + 87. D(O 12,C 11,C 4,H 18) 67.29 0.000033 0.23 67.53 + 88. D(O 8,C 11,C 4,H 20) 128.67 -0.000073 0.35 129.02 + 89. D(O 8,C 11,C 4,H 19) 6.93 -0.000030 0.31 7.24 + 90. D(C 6,O 12,C 11,O 8) 7.48 -0.000005 -0.02 7.46 + 91. D(C 6,O 12,C 11,C 4) -173.08 -0.000061 0.09 -172.99 + 92. D(C 11,O 12,C 6,C 5) 70.53 -0.000046 0.06 70.59 + 93. D(C 11,O 12,C 6,C 1) -112.70 -0.000044 0.04 -112.66 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.089471 -0.160862 0.335382 + C 0.779871 2.112680 -0.599489 + C 2.825599 0.980308 0.028061 + C 2.167450 2.122117 -0.447160 + C -3.653500 0.937041 -0.014610 + C 0.688717 -0.197787 0.179409 + C 0.046129 0.966810 -0.286680 + O 0.636531 -2.460383 0.989599 + O -1.921571 1.086612 1.704109 + O -1.312886 -1.555786 0.249125 + C 0.039156 -1.482470 0.517155 + C -2.261799 1.024298 0.529060 + O -1.339864 1.037269 -0.533040 + H -1.637362 -2.441761 0.520609 + H 2.575549 -1.057415 0.701245 + H 0.245194 2.982851 -0.960520 + H 3.902369 0.981478 0.156309 + H 2.729693 3.016722 -0.693241 + H -3.790345 -0.043623 -0.481894 + H -4.372479 1.064486 0.794703 + H -3.813743 1.696096 -0.785610 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.948528 -0.303985 0.633779 + 1 C 6.0000 0 12.011 1.473742 3.992386 -1.132870 + 2 C 6.0000 0 12.011 5.339609 1.852514 0.053027 + 3 C 6.0000 0 12.011 4.095887 4.010220 -0.845010 + 4 C 6.0000 0 12.011 -6.904114 1.770752 -0.027608 + 5 C 6.0000 0 12.011 1.301487 -0.373763 0.339034 + 6 C 6.0000 0 12.011 0.087171 1.827006 -0.541747 + 7 O 8.0000 0 15.999 1.202869 -4.649450 1.870071 + 8 O 8.0000 0 15.999 -3.631243 2.053399 3.220300 + 9 O 8.0000 0 15.999 -2.480994 -2.940010 0.470777 + 10 C 6.0000 0 12.011 0.073994 -2.801463 0.977280 + 11 C 6.0000 0 12.011 -4.274181 1.935642 0.999779 + 12 O 8.0000 0 15.999 -2.531976 1.960154 -1.007300 + 13 H 1.0000 0 1.008 -3.094166 -4.614259 0.983809 + 14 H 1.0000 0 1.008 4.867082 -1.998225 1.325161 + 15 H 1.0000 0 1.008 0.463350 5.636771 -1.815120 + 16 H 1.0000 0 1.008 7.374409 1.854725 0.295381 + 17 H 1.0000 0 1.008 5.158373 5.700778 -1.310035 + 18 H 1.0000 0 1.008 -7.162714 -0.082435 -0.910648 + 19 H 1.0000 0 1.008 -8.262789 2.011586 1.501771 + 20 H 1.0000 0 1.008 -7.206931 3.205156 -1.484589 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785323 0.000 0.000 + C 1 2 0 1.392336 60.362 0.000 + C 2 1 3 1.395947 60.101 0.252 + C 2 1 3 4.623742 101.585 188.296 + C 1 2 3 1.409894 61.126 180.258 + C 2 1 3 1.396153 60.130 180.160 + O 6 1 2 2.403845 90.512 180.963 + O 5 2 1 2.444574 52.704 59.335 + O 8 6 1 2.273065 62.241 184.755 + C 8 6 1 1.239505 30.616 184.020 + C 9 5 2 1.224899 29.031 344.436 + O 12 9 5 1.406481 122.811 179.463 + H 10 8 6 0.981805 80.458 181.010 + H 1 2 3 1.083483 178.603 178.509 + H 2 1 3 1.083245 178.461 181.231 + H 3 1 2 1.084381 119.985 179.798 + H 4 2 1 1.084892 119.733 180.054 + H 5 2 1 1.094890 107.073 308.899 + H 5 2 1 1.090028 134.157 91.342 + H 5 2 1 1.093748 82.811 202.630 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263498 0.000 0.000 + C 1 2 0 2.631134 60.362 0.000 + C 2 1 3 2.637958 60.101 0.252 + C 2 1 3 8.737605 101.585 188.296 + C 1 2 3 2.664314 61.126 180.258 + C 2 1 3 2.638347 60.130 180.160 + O 6 1 2 4.542609 90.512 180.963 + O 5 2 1 4.619575 52.704 59.335 + O 8 6 1 4.295470 62.241 184.755 + C 8 6 1 2.342326 30.616 184.020 + C 9 5 2 2.314724 29.031 344.436 + O 12 9 5 2.657865 122.811 179.463 + H 10 8 6 1.855342 80.458 181.010 + H 1 2 3 2.047486 178.603 178.509 + H 2 1 3 2.047037 178.461 181.231 + H 3 1 2 2.049183 119.985 179.798 + H 4 2 1 2.050150 119.733 180.054 + H 5 2 1 2.069042 107.073 308.899 + H 5 2 1 2.059854 134.157 91.342 + H 5 2 1 2.066883 82.811 202.630 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.518e-04 +Time for diagonalization ... 0.140 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.144 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25872 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.6 sec + +Total number of grid points ... 25872 +Total number of batches ... 415 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.41 (62.23%) +Average number of basis functions per batch ... 89.18 (67.05%) +Average number of large shells per batch ... 36.15 (71.72%) +Average number of large basis fcns per batch ... 65.46 (73.40%) +Maximum spatial batch extension ... 18.31, 21.21, 25.60 au +Average spatial batch extension ... 3.32, 3.52, 3.94 au + +Time for grid setup = 1.312 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49584918 -648.4958491788 0.000414 0.000414 0.000978 0.000046 + *** Restarting incremental Fock matrix formation *** + 1 -648.49586393 -0.0000147484 0.000137 0.000384 0.000457 0.000023 + 2 -648.49586552 -0.0000015905 0.000126 0.000305 0.000598 0.000018 + 3 -648.49586492 0.0000006004 0.000212 0.000188 0.000360 0.000013 + 4 -648.49586577 -0.0000008531 0.000009 0.000046 0.000045 0.000002 + 5 -648.49586576 0.0000000073 0.000016 0.000027 0.000028 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97505 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97505 +Total number of batches ... 1533 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.62 (56.32%) +Average number of basis functions per batch ... 81.10 (60.97%) +Average number of large shells per batch ... 32.00 (70.15%) +Average number of large basis fcns per batch ... 58.20 (71.77%) +Maximum spatial batch extension ... 17.27, 19.11, 21.25 au +Average spatial batch extension ... 2.27, 2.38, 2.52 au + +Final grid set up in 3.4 sec +Final integration ... done ( 1.8 sec) +Change in XC energy ... 0.000244454 +Integrated number of electrons ... 93.999976532 +Previous integrated no of electrons ... 94.003775212 +Total Energy : -648.49562132 Eh -17646.46298 eV + Last Energy change ... -1.0388e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3992e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 43 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495621319392 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000026775 -0.000028710 -0.000013614 + 2 C : 0.000111548 0.000013136 0.000001649 + 3 C : 0.000047144 -0.000094118 0.000031084 + 4 C : -0.000084553 0.000082860 -0.000032105 + 5 C : 0.000032883 -0.000052392 -0.000117348 + 6 C : 0.000106268 0.000136346 -0.000046214 + 7 C : 0.000026988 -0.000223845 0.000118620 + 8 O : 0.000020704 -0.000037650 -0.000002368 + 9 O : 0.000020546 0.000013351 -0.000052179 + 10 O : -0.000103242 0.000025387 -0.000051709 + 11 C : 0.000030181 0.000035745 0.000079228 + 12 C : -0.000077103 0.000016866 0.000299456 + 13 O : -0.000025388 0.000070318 -0.000222913 + 14 H : 0.000015292 -0.000013607 0.000009758 + 15 H : 0.000011374 -0.000000710 -0.000001006 + 16 H : -0.000020996 -0.000014146 0.000010261 + 17 H : 0.000004674 0.000018069 -0.000011516 + 18 H : 0.000029370 -0.000021039 0.000000886 + 19 H : -0.000013134 0.000005089 0.000050264 + 20 H : -0.000006547 -0.000003367 0.000027035 + 21 H : 0.000013339 0.000052411 0.000067725 + +Norm of the cartesian gradient ... 0.000590727 +RMS gradient ... 0.000074425 +MAX gradient ... 0.000299456 + +------- +TIMINGS +------- + +Total SCF gradient time ... 47.318 sec + +One electron gradient .... 0.310 sec ( 0.7%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 35.913 sec ( 75.9%) +XC gradient .... 10.501 sec ( 22.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -648.495621319 Eh +Current gradient norm .... 0.000590727 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999958269 +Lowest eigenvalues of augmented Hessian: + -0.000000867 0.001058893 0.012638509 0.013088223 0.021102712 +Length of the computed step .... 0.009136086 +The final length of the internal step .... 0.009136086 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0009473680 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0017193905 RMS(Int)= 0.0009473194 + Iter 1: RMS(Cart)= 0.0000024795 RMS(Int)= 0.0000019727 + Iter 2: RMS(Cart)= 0.0000000082 RMS(Int)= 0.0000000051 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000128 0.00000500 YES + RMS gradient 0.00003910 0.00010000 YES + MAX gradient 0.00017652 0.00030000 YES + RMS step 0.00094737 0.00200000 YES + MAX step 0.00417816 0.00400000 NO + .................................................... + Max(Bonds) 0.0004 Max(Angles) 0.03 + Max(Dihed) 0.24 Max(Improp) 0.00 + ----------------------------------------------------------------- + + The energies and gradients are converged + and the convergence on bond distances, angles, dihedrals and impropers + is acceptable. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3923 0.000000 0.0000 1.3924 + 2. B(C 3,C 2) 1.4010 0.000065 -0.0001 1.4009 + 3. B(C 3,C 1) 1.3959 -0.000042 0.0001 1.3961 + 4. B(C 5,C 0) 1.4099 -0.000015 -0.0000 1.4099 + 5. B(C 6,C 5) 1.4094 -0.000102 0.0001 1.4095 + 6. B(C 6,C 1) 1.3962 0.000039 -0.0001 1.3960 + 7. B(C 10,C 5) 1.4787 0.000011 -0.0001 1.4786 + 8. B(C 10,O 9) 1.3803 0.000099 -0.0001 1.3802 + 9. B(C 10,O 7) 1.2395 0.000035 -0.0000 1.2395 + 10. B(C 11,O 8) 1.2249 -0.000059 0.0001 1.2250 + 11. B(C 11,C 4) 1.4967 0.000015 -0.0000 1.4966 + 12. B(O 12,C 11) 1.4065 0.000177 -0.0004 1.4061 + 13. B(O 12,C 6) 1.4095 0.000114 -0.0001 1.4094 + 14. B(H 13,O 9) 0.9818 0.000009 -0.0000 0.9818 + 15. B(H 14,C 0) 1.0835 -0.000001 0.0000 1.0835 + 16. B(H 15,C 1) 1.0832 0.000002 -0.0000 1.0832 + 17. B(H 16,C 2) 1.0844 -0.000003 0.0000 1.0844 + 18. B(H 17,C 3) 1.0849 -0.000001 0.0000 1.0849 + 19. B(H 18,C 4) 1.0949 -0.000010 0.0000 1.0949 + 20. B(H 19,C 4) 1.0900 0.000014 -0.0000 1.0900 + 21. B(H 20,C 4) 1.0937 -0.000004 -0.0000 1.0937 + 22. A(C 5,C 0,H 14) 117.48 0.000019 0.01 117.48 + 23. A(C 2,C 0,C 5) 121.49 -0.000019 0.00 121.49 + 24. A(C 2,C 0,H 14) 121.03 -0.000000 -0.01 121.03 + 25. A(C 3,C 1,C 6) 120.23 0.000023 -0.01 120.22 + 26. A(C 6,C 1,H 15) 118.33 -0.000044 0.02 118.35 + 27. A(C 3,C 1,H 15) 121.44 0.000020 -0.01 121.43 + 28. A(C 3,C 2,H 16) 120.38 -0.000021 0.01 120.39 + 29. A(C 0,C 2,H 16) 119.98 0.000036 -0.01 119.97 + 30. A(C 0,C 2,C 3) 119.64 -0.000015 0.00 119.64 + 31. A(C 1,C 3,H 17) 119.73 0.000034 -0.01 119.73 + 32. A(C 1,C 3,C 2) 119.90 -0.000016 0.00 119.90 + 33. A(C 2,C 3,H 17) 120.37 -0.000017 0.01 120.37 + 34. A(H 18,C 4,H 20) 107.60 0.000044 -0.02 107.58 + 35. A(C 11,C 4,H 20) 110.60 -0.000041 0.02 110.62 + 36. A(H 18,C 4,H 19) 109.83 -0.000022 0.00 109.83 + 37. A(C 11,C 4,H 19) 109.68 0.000003 -0.00 109.68 + 38. A(H 19,C 4,H 20) 110.22 -0.000007 0.02 110.24 + 39. A(C 11,C 4,H 18) 108.87 0.000024 -0.01 108.86 + 40. A(C 0,C 5,C 10) 115.72 0.000046 -0.01 115.71 + 41. A(C 0,C 5,C 6) 117.90 0.000057 -0.02 117.88 + 42. A(C 6,C 5,C 10) 126.38 -0.000103 0.02 126.40 + 43. A(C 5,C 6,O 12) 123.19 0.000084 -0.03 123.16 + 44. A(C 1,C 6,O 12) 115.89 -0.000054 0.01 115.90 + 45. A(C 1,C 6,C 5) 120.84 -0.000031 0.02 120.86 + 46. A(C 10,O 9,H 13) 108.54 -0.000033 0.01 108.55 + 47. A(O 7,C 10,O 9) 120.28 0.000011 -0.00 120.28 + 48. A(C 5,C 10,O 9) 115.60 -0.000026 0.01 115.61 + 49. A(C 5,C 10,O 7) 124.11 0.000015 -0.00 124.11 + 50. A(C 4,C 11,O 12) 109.62 -0.000064 0.02 109.64 + 51. A(C 4,C 11,O 8) 127.57 0.000064 -0.02 127.55 + 52. A(O 8,C 11,O 12) 122.81 0.000001 -0.00 122.81 + 53. A(C 6,O 12,C 11) 120.80 -0.000095 0.03 120.84 + 54. D(C 3,C 2,C 0,H 14) 179.79 0.000001 0.01 179.80 + 55. D(H 16,C 2,C 0,C 5) -179.94 -0.000002 0.01 -179.93 + 56. D(H 16,C 2,C 0,H 14) -0.16 0.000000 0.01 -0.15 + 57. D(C 3,C 2,C 0,C 5) 0.01 -0.000002 0.01 0.03 + 58. D(H 17,C 3,C 1,C 6) 179.96 -0.000002 0.00 179.97 + 59. D(C 1,C 3,C 2,H 16) -179.55 0.000002 -0.01 -179.56 + 60. D(C 2,C 3,C 1,C 6) -0.34 -0.000001 -0.00 -0.34 + 61. D(H 17,C 3,C 2,H 16) 0.15 0.000003 -0.02 0.13 + 62. D(H 17,C 3,C 2,C 0) -179.81 0.000003 -0.02 -179.82 + 63. D(C 2,C 3,C 1,H 15) 179.72 -0.000002 0.00 179.72 + 64. D(H 17,C 3,C 1,H 15) 0.02 -0.000003 0.01 0.03 + 65. D(C 1,C 3,C 2,C 0) 0.50 0.000002 -0.01 0.49 + 66. D(C 6,C 5,C 0,H 14) 179.55 -0.000003 0.00 179.55 + 67. D(C 10,C 5,C 0,C 2) 178.80 -0.000002 0.02 178.82 + 68. D(C 6,C 5,C 0,C 2) -0.67 -0.000001 0.00 -0.67 + 69. D(C 10,C 5,C 0,H 14) -0.99 -0.000004 0.02 -0.96 + 70. D(O 12,C 6,C 5,C 10) -1.98 0.000003 -0.05 -2.03 + 71. D(C 1,C 6,C 5,C 10) -178.58 0.000002 -0.04 -178.61 + 72. D(C 1,C 6,C 5,C 0) 0.83 0.000002 -0.02 0.81 + 73. D(O 12,C 6,C 1,H 15) 2.77 -0.000005 0.02 2.79 + 74. D(O 12,C 6,C 1,C 3) -177.17 -0.000006 0.02 -177.14 + 75. D(O 12,C 6,C 5,C 0) 177.42 0.000002 -0.02 177.40 + 76. D(C 5,C 6,C 1,H 15) 179.61 0.000001 0.01 179.62 + 77. D(C 5,C 6,C 1,C 3) -0.33 -0.000001 0.01 -0.32 + 78. D(O 7,C 10,O 9,H 13) 1.79 0.000014 0.00 1.80 + 79. D(C 5,C 10,O 9,H 13) -179.35 -0.000025 0.04 -179.30 + 80. D(O 9,C 10,C 5,C 6) 5.06 0.000030 0.03 5.09 + 81. D(O 9,C 10,C 5,C 0) -174.35 0.000031 0.01 -174.34 + 82. D(O 7,C 10,C 5,C 6) -176.12 -0.000011 0.07 -176.05 + 83. D(O 7,C 10,C 5,C 0) 4.46 -0.000010 0.05 4.51 + 84. D(O 8,C 11,C 4,H 18) -112.95 0.000009 0.21 -112.74 + 85. D(O 12,C 11,C 4,H 20) -50.50 -0.000040 0.20 -50.30 + 86. D(O 12,C 11,C 4,H 19) -172.28 -0.000007 0.17 -172.11 + 87. D(O 12,C 11,C 4,H 18) 67.53 0.000003 0.17 67.70 + 88. D(O 8,C 11,C 4,H 20) 129.02 -0.000034 0.24 129.26 + 89. D(O 8,C 11,C 4,H 19) 7.24 -0.000001 0.21 7.45 + 90. D(C 6,O 12,C 11,O 8) 7.46 0.000001 -0.02 7.45 + 91. D(C 6,O 12,C 11,C 4) -172.99 0.000007 0.02 -172.97 + 92. D(C 11,O 12,C 6,C 5) 70.59 -0.000016 0.04 70.63 + 93. D(C 11,O 12,C 6,C 1) -112.66 -0.000015 0.03 -112.63 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 13 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.089398 -0.161129 0.334511 + C 0.779843 2.113300 -0.598555 + C 2.825604 0.980116 0.027527 + C 2.167571 2.122311 -0.446616 + C -3.653489 0.936782 -0.014917 + C 0.688585 -0.197848 0.179030 + C 0.046232 0.967325 -0.286345 + O 0.636568 -2.460113 0.989782 + O -1.922129 1.086743 1.704117 + O -1.312919 -1.555917 0.249324 + C 0.039141 -1.482498 0.516877 + C -2.261909 1.024640 0.528831 + O -1.339711 1.037623 -0.532545 + H -1.637574 -2.441596 0.521459 + H 2.575622 -1.057875 0.699712 + H 0.245454 2.983940 -0.958836 + H 3.902438 0.980794 0.155289 + H 2.729809 3.017068 -0.692164 + H -3.790773 -0.045312 -0.479146 + H -4.372494 1.067195 0.793867 + H -3.813086 1.693131 -0.788680 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.948389 -0.304491 0.632133 + 1 C 6.0000 0 12.011 1.473689 3.993558 -1.131106 + 2 C 6.0000 0 12.011 5.339618 1.852150 0.052019 + 3 C 6.0000 0 12.011 4.096116 4.010587 -0.843982 + 4 C 6.0000 0 12.011 -6.904093 1.770262 -0.028189 + 5 C 6.0000 0 12.011 1.301238 -0.373878 0.338318 + 6 C 6.0000 0 12.011 0.087365 1.827980 -0.541113 + 7 O 8.0000 0 15.999 1.202939 -4.648940 1.870417 + 8 O 8.0000 0 15.999 -3.632296 2.053646 3.220314 + 9 O 8.0000 0 15.999 -2.481058 -2.940257 0.471154 + 10 C 6.0000 0 12.011 0.073965 -2.801515 0.976755 + 11 C 6.0000 0 12.011 -4.274389 1.936290 0.999346 + 12 O 8.0000 0 15.999 -2.531686 1.960824 -1.006365 + 13 H 1.0000 0 1.008 -3.094567 -4.613948 0.985415 + 14 H 1.0000 0 1.008 4.867220 -1.999094 1.322263 + 15 H 1.0000 0 1.008 0.463840 5.638829 -1.811938 + 16 H 1.0000 0 1.008 7.374539 1.853432 0.293453 + 17 H 1.0000 0 1.008 5.158592 5.701432 -1.308000 + 18 H 1.0000 0 1.008 -7.163523 -0.085626 -0.905454 + 19 H 1.0000 0 1.008 -8.262816 2.016706 1.500192 + 20 H 1.0000 0 1.008 -7.205688 3.199553 -1.490390 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.785422 0.000 0.000 + C 1 2 0 1.392365 60.360 0.000 + C 2 1 3 1.396050 60.097 0.246 + C 2 1 3 4.623771 101.580 188.261 + C 1 2 3 1.409893 61.132 180.263 + C 2 1 3 1.396037 60.123 180.147 + O 6 1 2 2.403720 90.505 181.012 + O 5 2 1 2.444417 52.702 59.387 + O 8 6 1 2.272960 62.244 184.773 + C 8 6 1 1.239472 30.618 184.064 + C 9 5 2 1.224992 29.039 344.466 + O 12 9 5 1.406108 122.808 179.507 + H 10 8 6 0.981777 80.471 181.039 + H 1 2 3 1.083484 178.614 178.353 + H 2 1 3 1.083230 178.476 181.349 + H 3 1 2 1.084387 119.973 179.805 + H 4 2 1 1.084894 119.725 180.065 + H 5 2 1 1.094926 107.153 309.121 + H 5 2 1 1.090004 134.082 91.598 + H 5 2 1 1.093729 82.799 202.885 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.263684 0.000 0.000 + C 1 2 0 2.631188 60.360 0.000 + C 2 1 3 2.638153 60.097 0.246 + C 2 1 3 8.737660 101.580 188.261 + C 1 2 3 2.664311 61.132 180.263 + C 2 1 3 2.638127 60.123 180.147 + O 6 1 2 4.542373 90.505 181.012 + O 5 2 1 4.619279 52.702 59.387 + O 8 6 1 4.295273 62.244 184.773 + C 8 6 1 2.342262 30.618 184.064 + C 9 5 2 2.314899 29.039 344.466 + O 12 9 5 2.657158 122.808 179.507 + H 10 8 6 1.855289 80.471 181.039 + H 1 2 3 2.047488 178.614 178.353 + H 2 1 3 2.047008 178.476 181.349 + H 3 1 2 2.049194 119.973 179.805 + H 4 2 1 2.050152 119.725 180.065 + H 5 2 1 2.069111 107.153 309.121 + H 5 2 1 2.059809 134.082 91.598 + H 5 2 1 2.066848 82.799 202.885 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.002 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 778.8101942097 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.518e-04 +Time for diagonalization ... 0.073 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.078 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.0 sec) +# of grid points (after weights+screening) ... 25871 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25871 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1232 +Average number of shells per batch ... 50.39 (62.21%) +Average number of basis functions per batch ... 89.14 (67.02%) +Average number of large shells per batch ... 36.16 (71.77%) +Average number of large basis fcns per batch ... 65.48 (73.45%) +Maximum spatial batch extension ... 18.31, 21.22, 25.60 au +Average spatial batch extension ... 3.33, 3.54, 3.94 au + +Time for grid setup = 0.894 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -648.49585664 -648.4958566398 0.000204 0.000204 0.000588 0.000021 + *** Restarting incremental Fock matrix formation *** + 1 -648.49585978 -0.0000031401 0.000076 0.000166 0.000291 0.000012 + 2 -648.49585998 -0.0000002048 0.000133 0.000188 0.000316 0.000010 + 3 -648.49586007 -0.0000000842 0.000067 0.000067 0.000148 0.000006 + 4 -648.49586019 -0.0000001210 0.000008 0.000027 0.000060 0.000002 + 5 -648.49586018 0.0000000055 0.000018 0.000024 0.000040 0.000001 + 6 -648.49586019 -0.0000000087 0.000004 0.000010 0.000014 0.000001 + 7 -648.49586019 0.0000000013 0.000006 0.000006 0.000009 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 107908 ( 0.1 sec) +# of grid points (after weights+screening) ... 97509 ( 1.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.3 sec +Reduced shell lists constructed in 2.1 sec + +Total number of grid points ... 97509 +Total number of batches ... 1535 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4643 +Average number of shells per batch ... 45.61 (56.31%) +Average number of basis functions per batch ... 81.10 (60.98%) +Average number of large shells per batch ... 32.02 (70.19%) +Average number of large basis fcns per batch ... 58.24 (71.81%) +Maximum spatial batch extension ... 16.83, 19.10, 23.06 au +Average spatial batch extension ... 2.28, 2.40, 2.56 au + +Final grid set up in 3.5 sec +Final integration ... done ( 1.7 sec) +Change in XC energy ... 0.000238847 +Integrated number of electrons ... 93.999975734 +Previous integrated no of electrons ... 94.003739321 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -648.49562135 Eh -17646.46299 eV + +Components: +Nuclear Repulsion : 778.81019421 Eh 21192.50279 eV +Electronic Energy : -1427.30581556 Eh -38838.96578 eV + +One Electron Energy: -2428.94326171 Eh -66094.90635 eV +Two Electron Energy: 1001.63744615 Eh 27255.94058 eV + +Virial components: +Potential Energy : -1293.35668603 Eh -35194.02466 eV +Kinetic Energy : 644.86106469 Eh 17547.56167 eV +Virial Ratio : 2.00563619 + + +DFT components: +N(Alpha) : 46.999987867105 electrons +N(Beta) : 46.999987867105 electrons +N(Total) : 93.999975734209 electrons +E(X) : -65.497898560683 Eh +E(C) : -4.177838879710 Eh +E(XC) : -69.675737440393 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3225e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2192e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.6380e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 4.5662e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1256e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -19.201643 -522.5033 + 1 2.0000 -19.199307 -522.4397 + 2 2.0000 -19.151641 -521.1426 + 3 2.0000 -19.150684 -521.1166 + 4 2.0000 -10.341225 -281.3990 + 5 2.0000 -10.337413 -281.2953 + 6 2.0000 -10.276154 -279.6284 + 7 2.0000 -10.225745 -278.2567 + 8 2.0000 -10.213701 -277.9289 + 9 2.0000 -10.209668 -277.8192 + 10 2.0000 -10.207737 -277.7667 + 11 2.0000 -10.205468 -277.7049 + 12 2.0000 -10.198573 -277.5173 + 13 2.0000 -1.123423 -30.5699 + 14 2.0000 -1.114141 -30.3173 + 15 2.0000 -1.040192 -28.3051 + 16 2.0000 -1.030297 -28.0358 + 17 2.0000 -0.882217 -24.0063 + 18 2.0000 -0.792087 -21.5538 + 19 2.0000 -0.786236 -21.3946 + 20 2.0000 -0.751394 -20.4465 + 21 2.0000 -0.683843 -18.6083 + 22 2.0000 -0.647223 -17.6118 + 23 2.0000 -0.613992 -16.7076 + 24 2.0000 -0.591530 -16.0964 + 25 2.0000 -0.532034 -14.4774 + 26 2.0000 -0.510130 -13.8813 + 27 2.0000 -0.499064 -13.5802 + 28 2.0000 -0.486432 -13.2365 + 29 2.0000 -0.473145 -12.8749 + 30 2.0000 -0.471076 -12.8186 + 31 2.0000 -0.460351 -12.5268 + 32 2.0000 -0.453482 -12.3399 + 33 2.0000 -0.450255 -12.2521 + 34 2.0000 -0.418360 -11.3842 + 35 2.0000 -0.409007 -11.1296 + 36 2.0000 -0.403983 -10.9929 + 37 2.0000 -0.393345 -10.7035 + 38 2.0000 -0.383672 -10.4403 + 39 2.0000 -0.369170 -10.0456 + 40 2.0000 -0.363862 -9.9012 + 41 2.0000 -0.325273 -8.8511 + 42 2.0000 -0.314444 -8.5565 + 43 2.0000 -0.288564 -7.8522 + 44 2.0000 -0.284788 -7.7495 + 45 2.0000 -0.273168 -7.4333 + 46 2.0000 -0.260530 -7.0894 + 47 0.0000 -0.064412 -1.7527 + 48 0.0000 -0.020284 -0.5520 + 49 0.0000 -0.004796 -0.1305 + 50 0.0000 0.039128 1.0647 + 51 0.0000 0.059182 1.6104 + 52 0.0000 0.084663 2.3038 + 53 0.0000 0.111376 3.0307 + 54 0.0000 0.128729 3.5029 + 55 0.0000 0.140713 3.8290 + 56 0.0000 0.150967 4.1080 + 57 0.0000 0.158419 4.3108 + 58 0.0000 0.167268 4.5516 + 59 0.0000 0.172770 4.7013 + 60 0.0000 0.183585 4.9956 + 61 0.0000 0.214401 5.8342 + 62 0.0000 0.227779 6.1982 + 63 0.0000 0.240784 6.5521 + 64 0.0000 0.268932 7.3180 + 65 0.0000 0.280341 7.6285 + 66 0.0000 0.311687 8.4814 + 67 0.0000 0.315092 8.5741 + 68 0.0000 0.337098 9.1729 + 69 0.0000 0.359455 9.7813 + 70 0.0000 0.394259 10.7283 + 71 0.0000 0.491955 13.3868 + 72 0.0000 0.498586 13.5672 + 73 0.0000 0.511688 13.9238 + 74 0.0000 0.532830 14.4990 + 75 0.0000 0.534455 14.5433 + 76 0.0000 0.542144 14.7525 + 77 0.0000 0.564934 15.3726 + 78 0.0000 0.573662 15.6101 + 79 0.0000 0.581897 15.8342 + 80 0.0000 0.586440 15.9578 + 81 0.0000 0.599901 16.3241 + 82 0.0000 0.618126 16.8201 + 83 0.0000 0.621419 16.9097 + 84 0.0000 0.629438 17.1279 + 85 0.0000 0.634259 17.2591 + 86 0.0000 0.643834 17.5196 + 87 0.0000 0.648533 17.6475 + 88 0.0000 0.661966 18.0130 + 89 0.0000 0.674063 18.3422 + 90 0.0000 0.687973 18.7207 + 91 0.0000 0.713954 19.4277 + 92 0.0000 0.748696 20.3731 + 93 0.0000 0.780131 21.2285 + 94 0.0000 0.810206 22.0468 + 95 0.0000 0.813083 22.1251 + 96 0.0000 0.826481 22.4897 + 97 0.0000 0.854345 23.2479 + 98 0.0000 0.860493 23.4152 + 99 0.0000 0.874510 23.7966 + 100 0.0000 0.883810 24.0497 + 101 0.0000 0.903527 24.5862 + 102 0.0000 0.919511 25.0212 + 103 0.0000 0.931980 25.3605 + 104 0.0000 0.947894 25.7935 + 105 0.0000 0.953354 25.9421 + 106 0.0000 0.961538 26.1648 + 107 0.0000 0.984137 26.7797 + 108 0.0000 0.986867 26.8540 + 109 0.0000 1.016658 27.6647 + 110 0.0000 1.032993 28.1092 + 111 0.0000 1.037375 28.2284 + 112 0.0000 1.050853 28.5952 + 113 0.0000 1.090228 29.6666 + 114 0.0000 1.110792 30.2262 + 115 0.0000 1.119466 30.4622 + 116 0.0000 1.156770 31.4773 + 117 0.0000 1.159972 31.5644 + 118 0.0000 1.201041 32.6820 + 119 0.0000 1.207508 32.8580 + 120 0.0000 1.260212 34.2921 + 121 0.0000 1.292341 35.1664 + 122 0.0000 1.324682 36.0464 + 123 0.0000 1.421615 38.6841 + 124 0.0000 1.445204 39.3260 + 125 0.0000 1.484426 40.3933 + 126 0.0000 1.503752 40.9192 + 127 0.0000 1.584667 43.1210 + 128 0.0000 1.776930 48.3527 + 129 0.0000 1.826657 49.7059 + 130 0.0000 1.908692 51.9382 + 131 0.0000 2.063647 56.1547 + 132 0.0000 2.104373 57.2629 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.160615 + 1 C : -0.115191 + 2 C : -0.116593 + 3 C : -0.118584 + 4 C : -0.457562 + 5 C : 0.118366 + 6 C : 0.259113 + 7 O : -0.408464 + 8 O : -0.398392 + 9 O : -0.568444 + 10 C : 0.435918 + 11 C : 0.533841 + 12 O : -0.552474 + 13 H : 0.391288 + 14 H : 0.178999 + 15 H : 0.147923 + 16 H : 0.144738 + 17 H : 0.143076 + 18 H : 0.190029 + 19 H : 0.174635 + 20 H : 0.178391 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.230416 s : 3.230416 + pz : 0.951560 p : 2.930199 + px : 0.965926 + py : 1.012714 + 1 C s : 3.199076 s : 3.199076 + pz : 1.016003 p : 2.916115 + px : 0.931458 + py : 0.968653 + 2 C s : 3.195174 s : 3.195174 + pz : 0.992248 p : 2.921419 + px : 1.010756 + py : 0.918414 + 3 C s : 3.208828 s : 3.208828 + pz : 0.962129 p : 2.909755 + px : 0.953440 + py : 0.994187 + 4 C s : 3.339439 s : 3.339439 + pz : 1.076716 p : 3.118123 + px : 0.936884 + py : 1.104523 + 5 C s : 3.138369 s : 3.138369 + pz : 1.034104 p : 2.743265 + px : 0.870419 + py : 0.838742 + 6 C s : 3.139918 s : 3.139918 + pz : 0.977854 p : 2.600969 + px : 0.622258 + py : 1.000858 + 7 O s : 3.944646 s : 3.944646 + pz : 1.400578 p : 4.463817 + px : 1.630241 + py : 1.432999 + 8 O s : 3.954392 s : 3.954392 + pz : 1.335319 p : 4.444000 + px : 1.719958 + py : 1.388723 + 9 O s : 3.918971 s : 3.918971 + pz : 1.779236 p : 4.649473 + px : 1.376154 + py : 1.494083 + 10 C s : 2.973756 s : 2.973756 + pz : 0.848765 p : 2.590326 + px : 0.757855 + py : 0.983706 + 11 C s : 3.014661 s : 3.014661 + pz : 0.731559 p : 2.451498 + px : 0.905336 + py : 0.814603 + 12 O s : 3.935883 s : 3.935883 + pz : 1.581559 p : 4.616591 + px : 1.261757 + py : 1.773275 + 13 H s : 0.608712 s : 0.608712 + 14 H s : 0.821001 s : 0.821001 + 15 H s : 0.852077 s : 0.852077 + 16 H s : 0.855262 s : 0.855262 + 17 H s : 0.856924 s : 0.856924 + 18 H s : 0.809971 s : 0.809971 + 19 H s : 0.825365 s : 0.825365 + 20 H s : 0.821609 s : 0.821609 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.070293 + 1 C : -0.123620 + 2 C : -0.116513 + 3 C : -0.084806 + 4 C : -0.342516 + 5 C : -0.085541 + 6 C : 0.145911 + 7 O : -0.292994 + 8 O : -0.264620 + 9 O : -0.332434 + 10 C : 0.258175 + 11 C : 0.277522 + 12 O : -0.235190 + 13 H : 0.307898 + 14 H : 0.144428 + 15 H : 0.134438 + 16 H : 0.126348 + 17 H : 0.126052 + 18 H : 0.148907 + 19 H : 0.136515 + 20 H : 0.142332 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.944432 s : 2.944432 + pz : 0.966989 p : 3.125860 + px : 1.064250 + py : 1.094622 + 1 C s : 2.945219 s : 2.945219 + pz : 1.026452 p : 3.178401 + px : 1.081852 + py : 1.070096 + 2 C s : 2.940062 s : 2.940062 + pz : 1.011837 p : 3.176452 + px : 1.097417 + py : 1.067198 + 3 C s : 2.945555 s : 2.945555 + pz : 0.976314 p : 3.139250 + px : 1.080717 + py : 1.082219 + 4 C s : 2.995064 s : 2.995064 + pz : 1.137849 p : 3.347452 + px : 1.060949 + py : 1.148654 + 5 C s : 2.914755 s : 2.914755 + pz : 1.053920 p : 3.170786 + px : 1.076568 + py : 1.040299 + 6 C s : 2.898312 s : 2.898312 + pz : 1.000779 p : 2.955777 + px : 0.862359 + py : 1.092639 + 7 O s : 3.640947 s : 3.640947 + pz : 1.426054 p : 4.652047 + px : 1.705852 + py : 1.520141 + 8 O s : 3.635704 s : 3.635704 + pz : 1.454172 p : 4.628916 + px : 1.778624 + py : 1.396120 + 9 O s : 3.590997 s : 3.590997 + pz : 1.782783 p : 4.741436 + px : 1.426177 + py : 1.532477 + 10 C s : 2.900725 s : 2.900725 + pz : 0.874719 p : 2.841100 + px : 0.920322 + py : 1.046058 + 11 C s : 2.918512 s : 2.918512 + pz : 0.982978 p : 2.803965 + px : 0.999980 + py : 0.821008 + 12 O s : 3.541557 s : 3.541557 + pz : 1.619785 p : 4.693634 + px : 1.293822 + py : 1.780027 + 13 H s : 0.692102 s : 0.692102 + 14 H s : 0.855572 s : 0.855572 + 15 H s : 0.865562 s : 0.865562 + 16 H s : 0.873652 s : 0.873652 + 17 H s : 0.873948 s : 0.873948 + 18 H s : 0.851093 s : 0.851093 + 19 H s : 0.863485 s : 0.863485 + 20 H s : 0.857668 s : 0.857668 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1606 6.0000 -0.1606 3.8926 3.8926 0.0000 + 1 C 6.1152 6.0000 -0.1152 3.8656 3.8656 0.0000 + 2 C 6.1166 6.0000 -0.1166 3.8616 3.8616 -0.0000 + 3 C 6.1186 6.0000 -0.1186 3.8862 3.8862 -0.0000 + 4 C 6.4576 6.0000 -0.4576 3.7285 3.7285 -0.0000 + 5 C 5.8816 6.0000 0.1184 3.6886 3.6886 0.0000 + 6 C 5.7409 6.0000 0.2591 3.7692 3.7692 -0.0000 + 7 O 8.4085 8.0000 -0.4085 2.0422 2.0422 -0.0000 + 8 O 8.3984 8.0000 -0.3984 2.0465 2.0465 -0.0000 + 9 O 8.5684 8.0000 -0.5684 1.8139 1.8139 -0.0000 + 10 C 5.5641 6.0000 0.4359 3.8498 3.8498 -0.0000 + 11 C 5.4662 6.0000 0.5338 3.7883 3.7883 -0.0000 + 12 O 8.5525 8.0000 -0.5525 1.7762 1.7762 -0.0000 + 13 H 0.6087 1.0000 0.3913 0.8322 0.8322 -0.0000 + 14 H 0.8210 1.0000 0.1790 0.9436 0.9436 0.0000 + 15 H 0.8521 1.0000 0.1479 0.9434 0.9434 -0.0000 + 16 H 0.8553 1.0000 0.1447 0.9412 0.9412 -0.0000 + 17 H 0.8569 1.0000 0.1431 0.9410 0.9410 -0.0000 + 18 H 0.8100 1.0000 0.1900 0.9319 0.9319 -0.0000 + 19 H 0.8254 1.0000 0.1746 0.9358 0.9358 -0.0000 + 20 H 0.8216 1.0000 0.1784 0.9329 0.9329 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4414 B( 0-C , 5-C ) : 1.3678 B( 0-C , 14-H ) : 0.9100 +B( 1-C , 3-C ) : 1.4308 B( 1-C , 6-C ) : 1.4193 B( 1-C , 15-H ) : 0.9215 +B( 2-C , 3-C ) : 1.4168 B( 2-C , 16-H ) : 0.9306 B( 3-C , 17-H ) : 0.9284 +B( 4-C , 11-C ) : 0.9469 B( 4-C , 18-H ) : 0.9269 B( 4-C , 19-H ) : 0.9416 +B( 4-C , 20-H ) : 0.9296 B( 5-C , 6-C ) : 1.3118 B( 5-C , 10-C ) : 0.9401 +B( 6-C , 12-O ) : 0.8246 B( 7-O , 10-C ) : 1.8610 B( 8-O , 11-C ) : 1.9218 +B( 9-O , 10-C ) : 0.9670 B( 9-O , 13-H ) : 0.7735 B( 11-C , 12-O ) : 0.8644 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 51 sec + +Total time .... 51.193 sec +Sum of individual times .... 51.085 sec ( 99.8%) + +Fock matrix formation .... 46.439 sec ( 90.7%) + Coulomb formation .... 40.633 sec ( 87.5% of F) + XC integration .... 5.651 sec ( 12.2% of F) + Basis function eval. .... 2.659 sec ( 47.0% of XC) + Density eval. .... 1.212 sec ( 21.4% of XC) + XC-Functional eval. .... 0.533 sec ( 9.4% of XC) + XC-Potential eval. .... 0.956 sec ( 16.9% of XC) +Diagonalization .... 0.016 sec ( 0.0%) +Density matrix formation .... 0.006 sec ( 0.0%) +Population analysis .... 0.114 sec ( 0.2%) +Initial guess .... 0.027 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.025 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.062 sec ( 0.1%) +Grid generation .... 4.419 sec ( 8.6%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -648.495621346649 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.gbw +Electron density file ... /lustre/scratch/tmp/pbs.5855570.nova/orca_aspirin_b3-5855570.nova/aspirin_b3lyp.scfp.tmp + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.27188 -3.07854 1.47426 +Nuclear contribution : -2.51221 3.61596 -2.37552 + ----------------------------------------- +Total Dipole Moment : -0.24033 0.53741 -0.90127 + ----------------------------------------- +Magnitude (a.u.) : 1.07650 +Magnitude (Debye) : 2.73625 + + +Timings for individual modules: + +Sum of individual times ... 1583.988 sec (= 26.400 min) +GTO integral calculation ... 17.768 sec (= 0.296 min) 1.1 % +SCF iterations ... 929.559 sec (= 15.493 min) 58.7 % +SCF Gradient evaluation ... 615.181 sec (= 10.253 min) 38.8 % +Geometry relaxation ... 21.481 sec (= 0.358 min) 1.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 26 minutes 32 seconds 11 msec diff --git a/kml-orca-2.9.1/hf/aspirin.xyz b/kml-orca-2.9.1/hf/aspirin.xyz new file mode 100644 index 0000000..13a83fb --- /dev/null +++ b/kml-orca-2.9.1/hf/aspirin.xyz @@ -0,0 +1,23 @@ +21 + +C 2.05639 -0.16543 0.39727 +C 0.68890 2.02854 -0.64816 +C 2.74071 1.02327 0.12533 +C 2.05734 2.11782 -0.40016 +C -3.59396 1.03209 0.04589 +C 0.67738 -0.27507 0.15097 +C 0.00274 0.84234 -0.35887 +O 0.63293 -2.54526 0.93360 +O -1.76452 1.43252 1.56571 +O -1.24894 -1.68411 0.12975 +C 0.05278 -1.58881 0.44958 +C -2.15199 1.12841 0.44513 +O -1.36167 0.82832 -0.65825 +H -1.47652 -2.60111 0.39232 +H 2.60948 -1.01173 0.80284 +H 0.15708 2.88266 -1.05823 +H 3.80777 1.09126 0.32364 +H 2.59044 3.04081 -0.61405 +H -3.81640 0.02049 -0.30287 +H -4.22480 1.24591 0.91440 +H -3.81296 1.76576 -0.73332 \ No newline at end of file diff --git a/kml-orca-2.9.1/hf/aspirin_hf.inp b/kml-orca-2.9.1/hf/aspirin_hf.inp new file mode 100644 index 0000000..0b44e5b --- /dev/null +++ b/kml-orca-2.9.1/hf/aspirin_hf.inp @@ -0,0 +1,3 @@ +! rhf 6-31g opt + +* xyzfile 0 1 aspirin.xyz * \ No newline at end of file diff --git a/kml-orca-2.9.1/hf/aspirin_hf.inp.orc b/kml-orca-2.9.1/hf/aspirin_hf.inp.orc new file mode 100644 index 0000000..c54ded9 --- /dev/null +++ b/kml-orca-2.9.1/hf/aspirin_hf.inp.orc @@ -0,0 +1,5925 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ###################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Bioinorganic Chemistry # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ###################################################### + + + Program Version 2.9.1 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX + Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods + Simone Kossmann : Meta GGA functionals, improved MP2 methods + Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CI + Christoph Riplinger : Improved optimizer, TS searches, QM/MM + Barbara Sandhoefer : DKH, picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF and multireference perturbation theory + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several collegues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme : VdW corrections, initial TS optimization + and many helpful discussions + Ed Valeev : LibInt (2-el integral package), F12 methods + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + +Your calculation utilizes the basis: 6-31G +Cite in your paper: +H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. + Pople, J. Chem. Phys. 62, 2921 (1975). +Na - Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, + D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. + (accepted, 1998) +Note: He and Ne are unpublished basis sets taken from the Gaussian program + + + +***************************************** +The coordinations will be read from file: aspirin.xyz +***************************************** + + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + +WARNING: Gradients are needed + ===> : forcing at least TightSCF + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.inp +| 1> ! rhf 6-31g opt +| 2> +| 3> * xyzfile 0 1 aspirin.xyz ** ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Redundant Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Small eigenvalue found = 1.141e-02 +Small eigenvalue found = 1.718e-02 +The first mode is .... 36 +The number of degrees of freedom .... 57 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.606025 + 2. B(C 3,C 2) 1.3933 0.617358 + 3. B(C 3,C 1) 1.3936 0.616603 + 4. B(C 5,C 0) 1.4051 0.591045 + 5. B(C 6,C 5) 1.4013 0.599360 + 6. B(C 6,C 1) 1.4006 0.601017 + 7. B(C 10,C 5) 1.4850 0.440740 + 8. B(C 10,O 9) 1.3438 0.663063 + 9. B(C 10,O 7) 1.2189 1.049304 + 10. B(C 11,O 8) 1.2241 1.029502 + 11. B(C 11,C 4) 1.4993 0.418150 + 12. B(O 12,C 11) 1.3900 0.559592 + 13. B(O 12,C 6) 1.3969 0.545512 + 14. B(H 13,O 9) 0.9806 0.482016 + 15. B(H 14,C 0) 1.0893 0.361000 + 16. B(H 15,C 1) 1.0865 0.364742 + 17. B(H 16,C 2) 1.0875 0.363477 + 18. B(H 17,C 3) 1.0871 0.363915 + 19. B(H 18,C 4) 1.0929 0.356274 + 20. B(H 19,C 4) 1.0945 0.354162 + 21. B(H 20,C 4) 1.0924 0.356901 + 22. A(C 5,C 0,H 14) 120.1951 0.350215 + 23. A(C 2,C 0,C 5) 120.8334 0.428594 + 24. A(C 2,C 0,H 14) 118.9714 0.351699 + 25. A(C 3,C 1,C 6) 119.9059 0.431220 + 26. A(C 6,C 1,H 15) 120.2616 0.351819 + 27. A(C 3,C 1,H 15) 119.8309 0.353346 + 28. A(C 3,C 2,H 16) 120.0625 0.353212 + 29. A(C 0,C 2,H 16) 119.8610 0.352106 + 30. A(C 0,C 2,C 3) 120.0764 0.431958 + 31. A(C 1,C 3,H 17) 120.0596 0.353210 + 32. A(C 1,C 3,C 2) 119.8955 0.433304 + 33. A(C 2,C 3,H 17) 120.0447 0.353284 + 34. A(H 18,C 4,H 20) 110.6839 0.289946 + 35. A(C 11,C 4,H 20) 109.8520 0.329913 + 36. A(H 18,C 4,H 19) 108.4653 0.289596 + 37. A(C 11,C 4,H 19) 109.2973 0.329493 + 38. A(H 19,C 4,H 20) 108.6176 0.289676 + 39. A(C 11,C 4,H 18) 109.8880 0.329817 + 40. A(C 0,C 5,C 10) 116.5242 0.404977 + 41. A(C 0,C 5,C 6) 118.2971 0.427745 + 42. A(C 6,C 5,C 10) 125.1773 0.405978 + 43. A(C 5,C 6,O 12) 122.6968 0.418917 + 44. A(C 1,C 6,O 12) 116.2790 0.419123 + 45. A(C 1,C 6,C 5) 120.9736 0.429030 + 46. A(C 10,O 9,H 13) 103.1438 0.369568 + 47. A(O 7,C 10,O 9) 119.9950 0.477192 + 48. A(C 5,C 10,O 9) 114.9806 0.410639 + 49. A(C 5,C 10,O 7) 125.0199 0.445853 + 50. A(C 4,C 11,O 12) 108.7588 0.394858 + 51. A(C 4,C 11,O 8) 124.3447 0.440111 + 52. A(O 8,C 11,O 12) 126.8950 0.460960 + 53. A(C 6,O 12,C 11) 112.5226 0.411157 + 54. D(C 3,C 2,C 0,H 14) 179.6708 0.025346 + 55. D(H 16,C 2,C 0,C 5) 179.8946 0.025346 + 56. D(H 16,C 2,C 0,H 14) -0.2494 0.025346 + 57. D(C 3,C 2,C 0,C 5) -0.1851 0.025346 + 58. D(H 17,C 3,C 1,C 6) -179.3606 0.026291 + 59. D(C 1,C 3,C 2,H 16) -179.7545 0.026360 + 60. D(C 2,C 3,C 1,C 6) 0.4889 0.026291 + 61. D(H 17,C 3,C 2,H 16) 0.0951 0.026360 + 62. D(H 17,C 3,C 2,C 0) -179.8251 0.026360 + 63. D(C 2,C 3,C 1,H 15) -179.9829 0.026291 + 64. D(H 17,C 3,C 1,H 15) 0.1676 0.026291 + 65. D(C 1,C 3,C 2,C 0) 0.3254 0.026360 + 66. D(C 6,C 5,C 0,H 14) 179.3884 0.024045 + 67. D(C 10,C 5,C 0,C 2) 178.8366 0.024045 + 68. D(C 6,C 5,C 0,C 2) -0.7574 0.024045 + 69. D(C 10,C 5,C 0,H 14) -1.0177 0.024045 + 70. D(O 12,C 6,C 5,C 10) -0.6580 0.024762 + 71. D(C 1,C 6,C 5,C 10) -177.9733 0.024762 + 72. D(C 1,C 6,C 5,C 0) 1.5823 0.024762 + 73. D(O 12,C 6,C 1,H 15) 1.5268 0.024906 + 74. D(O 12,C 6,C 1,C 3) -178.9471 0.024906 + 75. D(O 12,C 6,C 5,C 0) 178.8976 0.024762 + 76. D(C 5,C 6,C 1,H 15) 179.0072 0.024906 + 77. D(C 5,C 6,C 1,C 3) -1.4666 0.024906 + 78. D(O 7,C 10,O 9,H 13) 0.5890 0.032601 + 79. D(C 5,C 10,O 9,H 13) 179.8629 0.032601 + 80. D(O 9,C 10,C 5,C 6) 3.2840 0.013253 + 81. D(O 9,C 10,C 5,C 0) -176.2786 0.013253 + 82. D(O 7,C 10,C 5,C 6) -177.4838 0.013253 + 83. D(O 7,C 10,C 5,C 0) 2.9536 0.013253 + 84. D(O 8,C 11,C 4,H 18) -120.5464 0.012933 + 85. D(O 12,C 11,C 4,H 20) -62.1225 0.012933 + 86. D(O 12,C 11,C 4,H 19) 178.7967 0.012933 + 87. D(O 12,C 11,C 4,H 18) 59.8802 0.012933 + 88. D(O 8,C 11,C 4,H 20) 117.4510 0.012933 + 89. D(O 8,C 11,C 4,H 19) -1.6299 0.012933 + 90. D(C 6,O 12,C 11,O 8) 2.8520 0.022686 + 91. D(C 6,O 12,C 11,C 4) -177.5884 0.022686 + 92. D(C 11,O 12,C 6,C 5) 86.3237 0.021507 + 93. D(C 11,O 12,C 6,C 1) -96.2434 0.021507 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 93 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.056390 -0.165430 0.397270 + C 0.688900 2.028540 -0.648160 + C 2.740710 1.023270 0.125330 + C 2.057340 2.117820 -0.400160 + C -3.593960 1.032090 0.045890 + C 0.677380 -0.275070 0.150970 + C 0.002740 0.842340 -0.358870 + O 0.632930 -2.545260 0.933600 + O -1.764520 1.432520 1.565710 + O -1.248940 -1.684110 0.129750 + C 0.052780 -1.588810 0.449580 + C -2.151990 1.128410 0.445130 + O -1.361670 0.828320 -0.658250 + H -1.476520 -2.601110 0.392320 + H 2.609480 -1.011730 0.802840 + H 0.157080 2.882660 -1.058230 + H 3.807770 1.091260 0.323640 + H 2.590440 3.040810 -0.614050 + H -3.816400 0.020490 -0.302870 + H -4.224800 1.245910 0.914400 + H -3.812960 1.765760 -0.733320 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.886014 -0.312617 0.750732 + 1 C 6.0000 0 12.011 1.301832 3.833385 -1.224845 + 2 C 6.0000 0 12.011 5.179191 1.933700 0.236839 + 3 C 6.0000 0 12.011 3.887809 4.002100 -0.756193 + 4 C 6.0000 0 12.011 -6.791600 1.950367 0.086720 + 5 C 6.0000 0 12.011 1.280063 -0.519807 0.285292 + 6 C 6.0000 0 12.011 0.005178 1.591792 -0.678166 + 7 O 8.0000 0 15.999 1.196064 -4.809844 1.764248 + 8 O 8.0000 0 15.999 -3.334460 2.707070 2.958763 + 9 O 8.0000 0 15.999 -2.360155 -3.182507 0.245192 + 10 C 6.0000 0 12.011 0.099740 -3.002416 0.849583 + 11 C 6.0000 0 12.011 -4.066672 2.132386 0.841174 + 12 O 8.0000 0 15.999 -2.573183 1.565298 -1.243912 + 13 H 1.0000 0 1.008 -2.790218 -4.915386 0.741377 + 14 H 1.0000 0 1.008 4.931203 -1.911893 1.517148 + 15 H 1.0000 0 1.008 0.296838 5.447438 -1.999765 + 16 H 1.0000 0 1.008 7.195642 2.062183 0.611591 + 17 H 1.0000 0 1.008 4.895222 5.746298 -1.160386 + 18 H 1.0000 0 1.008 -7.211951 0.038720 -0.572341 + 19 H 1.0000 0 1.008 -7.983715 2.354429 1.727966 + 20 H 1.0000 0 1.008 -7.205450 3.336803 -1.385774 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.788630 0.000 0.000 + C 1 2 0 1.398304 59.885 0.000 + C 3 1 2 1.393260 120.076 359.837 + C 2 1 3 4.451686 103.723 195.319 + C 1 2 3 1.405117 60.949 179.978 + C 2 1 3 1.400562 59.766 180.816 + O 6 1 2 2.401718 91.994 180.042 + O 5 2 1 2.411856 48.035 63.797 + O 8 6 1 2.220178 62.035 183.121 + C 8 6 1 1.218871 30.422 182.644 + C 9 5 2 1.224057 30.882 339.065 + O 12 9 5 1.390003 126.895 179.495 + H 10 8 6 0.980625 74.755 180.134 + H 1 2 3 1.089321 178.847 352.755 + H 2 1 3 1.086513 179.842 80.621 + H 3 1 2 1.087459 119.861 179.917 + H 4 3 1 1.087132 120.045 180.175 + H 5 2 1 1.092908 110.686 310.695 + H 5 2 1 1.094526 129.382 89.110 + H 5 2 1 1.092429 86.063 200.057 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.269747 0.000 0.000 + C 1 2 0 2.642411 59.885 0.000 + C 3 1 2 2.632880 120.076 359.837 + C 2 1 3 8.412467 103.723 195.319 + C 1 2 3 2.655286 60.949 179.978 + C 2 1 3 2.646679 59.766 180.816 + O 6 1 2 4.538589 91.994 180.042 + O 5 2 1 4.557747 48.035 63.797 + O 8 6 1 4.195528 62.035 183.121 + C 8 6 1 2.303332 30.422 182.644 + C 9 5 2 2.313132 30.882 339.065 + O 12 9 5 2.626724 126.895 179.495 + H 10 8 6 1.853112 74.755 180.134 + H 1 2 3 2.058518 178.847 352.755 + H 2 1 3 2.053212 179.842 80.621 + H 3 1 2 2.054999 119.861 179.917 + H 4 3 1 2.054381 120.045 180.175 + H 5 2 1 2.065297 110.686 310.695 + H 5 2 1 2.068355 129.382 89.110 + H 5 2 1 2.064391 86.063 200.057 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.002 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 782.6611615805 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.374e-04 +Time for diagonalization ... 0.029 sec +Time for construction of square roots ... 0.010 sec +Total time needed ... 0.040 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 28120 ( 0.1 sec) +# of grid points (after weights+screening) ... 25848 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.5 sec + +Total number of grid points ... 25848 +Total number of batches ... 414 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1231 +Average number of shells per batch ... 50.68 (62.56%) +Average number of basis functions per batch ... 89.64 (67.40%) +Average number of large shells per batch ... 36.34 (71.71%) +Average number of large basis fcns per batch ... 65.84 (73.45%) +Maximum spatial batch extension ... 17.55, 19.49, 25.60 au +Average spatial batch extension ... 3.29, 3.47, 3.93 au + +Time for grid setup = 0.915 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 1.6 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.8 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.2284053055 0.000000000000 0.06871701 0.00337233 0.2588247 0.7000 + 1 -644.3851640069 -0.156758701367 0.04898581 0.00251184 0.1540621 0.7000 + ***Turning on DIIS*** + 2 -644.4756175307 -0.090453523809 0.09413214 0.00539826 0.0845625 0.0000 + 3 -643.8745100908 0.601107439909 0.03502404 0.00164944 0.0576405 0.0000 + 4 -644.6534606362 -0.778950545421 0.01052928 0.00046270 0.0114007 0.0000 + 5 -644.6718889534 -0.018428317141 0.00525115 0.00027752 0.0062575 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -644.64545219 0.0264367636 0.002779 0.002779 0.003313 0.000170 + *** Restarting incremental Fock matrix formation *** + 7 -644.66117659 -0.0157243976 0.000936 0.001480 0.001412 0.000066 + 8 -644.66119543 -0.0000188402 0.000512 0.001934 0.001719 0.000088 + 9 -644.66120296 -0.0000075373 0.000173 0.000206 0.000316 0.000013 + 10 -644.66120354 -0.0000005723 0.000033 0.000048 0.000082 0.000004 + 11 -644.66120360 -0.0000000594 0.000012 0.000023 0.000048 0.000002 + 12 -644.66120361 -0.0000000112 0.000006 0.000015 0.000021 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -644.66120361 Eh -17542.12317 eV + +Components: +Nuclear Repulsion : 782.66116158 Eh 21297.29294 eV +Electronic Energy : -1427.32236519 Eh -38839.41611 eV + +One Electron Energy: -2434.03585397 Eh -66233.48283 eV +Two Electron Energy: 1006.71348879 Eh 27394.06672 eV + +Virial components: +Potential Energy : -1289.13462955 Eh -35079.13666 eV +Kinetic Energy : 644.47342594 Eh 17537.01348 eV +Virial Ratio : 2.00029137 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.1823e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2892e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9259e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 5.1361e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0841e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.634612 -561.4963 + 1 2.0000 -20.630416 -561.3822 + 2 2.0000 -20.580861 -560.0337 + 3 2.0000 -20.574305 -559.8553 + 4 2.0000 -11.424282 -310.8705 + 5 2.0000 -11.420481 -310.7671 + 6 2.0000 -11.342484 -308.6447 + 7 2.0000 -11.283088 -307.0284 + 8 2.0000 -11.273438 -306.7658 + 9 2.0000 -11.272935 -306.7522 + 10 2.0000 -11.264276 -306.5165 + 11 2.0000 -11.260194 -306.4054 + 12 2.0000 -11.248617 -306.0904 + 13 2.0000 -1.503547 -40.9136 + 14 2.0000 -1.487763 -40.4841 + 15 2.0000 -1.394260 -37.9397 + 16 2.0000 -1.382249 -37.6129 + 17 2.0000 -1.184819 -32.2406 + 18 2.0000 -1.070226 -29.1223 + 19 2.0000 -1.057214 -28.7682 + 20 2.0000 -1.015149 -27.6236 + 21 2.0000 -0.917617 -24.9696 + 22 2.0000 -0.869131 -23.6502 + 23 2.0000 -0.827522 -22.5180 + 24 2.0000 -0.795867 -21.6566 + 25 2.0000 -0.730700 -19.8834 + 26 2.0000 -0.719728 -19.5848 + 27 2.0000 -0.701429 -19.0868 + 28 2.0000 -0.694749 -18.9051 + 29 2.0000 -0.675907 -18.3924 + 30 2.0000 -0.665701 -18.1146 + 31 2.0000 -0.648773 -17.6540 + 32 2.0000 -0.632992 -17.2246 + 33 2.0000 -0.623575 -16.9683 + 34 2.0000 -0.596717 -16.2375 + 35 2.0000 -0.585868 -15.9423 + 36 2.0000 -0.567908 -15.4536 + 37 2.0000 -0.561935 -15.2910 + 38 2.0000 -0.532457 -14.4889 + 39 2.0000 -0.523452 -14.2439 + 40 2.0000 -0.520910 -14.1747 + 41 2.0000 -0.485509 -13.2114 + 42 2.0000 -0.476210 -12.9583 + 43 2.0000 -0.466803 -12.7023 + 44 2.0000 -0.457474 -12.4485 + 45 2.0000 -0.366410 -9.9705 + 46 2.0000 -0.353922 -9.6307 + 47 0.0000 0.072251 1.9661 + 48 0.0000 0.121992 3.3196 + 49 0.0000 0.156002 4.2450 + 50 0.0000 0.212772 5.7898 + 51 0.0000 0.216467 5.8904 + 52 0.0000 0.228241 6.2108 + 53 0.0000 0.250844 6.8258 + 54 0.0000 0.279655 7.6098 + 55 0.0000 0.289959 7.8902 + 56 0.0000 0.307917 8.3788 + 57 0.0000 0.314700 8.5634 + 58 0.0000 0.325030 8.8445 + 59 0.0000 0.341830 9.3017 + 60 0.0000 0.366032 9.9602 + 61 0.0000 0.401098 10.9144 + 62 0.0000 0.410223 11.1627 + 63 0.0000 0.417532 11.3616 + 64 0.0000 0.448170 12.1953 + 65 0.0000 0.465409 12.6644 + 66 0.0000 0.494333 13.4515 + 67 0.0000 0.497879 13.5480 + 68 0.0000 0.529759 14.4155 + 69 0.0000 0.568223 15.4621 + 70 0.0000 0.586309 15.9543 + 71 0.0000 0.707657 19.2563 + 72 0.0000 0.711331 19.3563 + 73 0.0000 0.733324 19.9548 + 74 0.0000 0.741478 20.1767 + 75 0.0000 0.749653 20.3991 + 76 0.0000 0.762391 20.7457 + 77 0.0000 0.779953 21.2236 + 78 0.0000 0.802506 21.8373 + 79 0.0000 0.809204 22.0196 + 80 0.0000 0.811343 22.0778 + 81 0.0000 0.829251 22.5651 + 82 0.0000 0.845000 22.9936 + 83 0.0000 0.852685 23.2027 + 84 0.0000 0.858018 23.3479 + 85 0.0000 0.865893 23.5621 + 86 0.0000 0.870914 23.6988 + 87 0.0000 0.889593 24.2070 + 88 0.0000 0.922184 25.0939 + 89 0.0000 0.928475 25.2651 + 90 0.0000 0.951633 25.8953 + 91 0.0000 0.966396 26.2970 + 92 0.0000 0.990444 26.9513 + 93 0.0000 1.029679 28.0190 + 94 0.0000 1.040425 28.3114 + 95 0.0000 1.079983 29.3878 + 96 0.0000 1.098941 29.9037 + 97 0.0000 1.116041 30.3690 + 98 0.0000 1.117687 30.4138 + 99 0.0000 1.144573 31.1454 + 100 0.0000 1.149850 31.2890 + 101 0.0000 1.168315 31.7915 + 102 0.0000 1.194892 32.5147 + 103 0.0000 1.205071 32.7916 + 104 0.0000 1.216938 33.1146 + 105 0.0000 1.220973 33.2244 + 106 0.0000 1.230816 33.4922 + 107 0.0000 1.249180 33.9919 + 108 0.0000 1.254577 34.1388 + 109 0.0000 1.269332 34.5403 + 110 0.0000 1.275231 34.7008 + 111 0.0000 1.288220 35.0542 + 112 0.0000 1.327625 36.1265 + 113 0.0000 1.337741 36.4018 + 114 0.0000 1.366771 37.1917 + 115 0.0000 1.371842 37.3297 + 116 0.0000 1.397766 38.0351 + 117 0.0000 1.443902 39.2906 + 118 0.0000 1.470746 40.0210 + 119 0.0000 1.481791 40.3216 + 120 0.0000 1.509877 41.0859 + 121 0.0000 1.555205 42.3193 + 122 0.0000 1.578366 42.9495 + 123 0.0000 1.687324 45.9144 + 124 0.0000 1.707110 46.4528 + 125 0.0000 1.740927 47.3730 + 126 0.0000 1.758018 47.8381 + 127 0.0000 1.858311 50.5672 + 128 0.0000 2.061446 56.0948 + 129 0.0000 2.090369 56.8818 + 130 0.0000 2.199585 59.8538 + 131 0.0000 2.379038 64.7369 + 132 0.0000 2.416072 65.7446 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.157181 + 1 C : -0.195646 + 2 C : -0.214378 + 3 C : -0.166688 + 4 C : -0.518815 + 5 C : -0.121954 + 6 C : 0.383984 + 7 O : -0.560419 + 8 O : -0.540445 + 9 O : -0.719330 + 10 C : 0.780312 + 11 C : 0.747627 + 12 O : -0.729369 + 13 H : 0.444943 + 14 H : 0.272050 + 15 H : 0.231435 + 16 H : 0.218581 + 17 H : 0.224355 + 18 H : 0.217248 + 19 H : 0.202352 + 20 H : 0.201340 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.176830 s : 3.176830 + pz : 0.943420 p : 2.980350 + px : 0.956334 + py : 1.080596 + 1 C s : 3.170103 s : 3.170103 + pz : 1.044781 p : 3.025543 + px : 0.973948 + py : 1.006814 + 2 C s : 3.184500 s : 3.184500 + pz : 1.009928 p : 3.029879 + px : 1.117026 + py : 0.902924 + 3 C s : 3.185071 s : 3.185071 + pz : 0.941665 p : 2.981617 + px : 0.962616 + py : 1.077336 + 4 C s : 3.387567 s : 3.387567 + pz : 1.116802 p : 3.131248 + px : 0.873058 + py : 1.141388 + 5 C s : 3.134406 s : 3.134406 + pz : 1.083968 p : 2.987548 + px : 0.979905 + py : 0.923674 + 6 C s : 3.114410 s : 3.114410 + pz : 0.937154 p : 2.501607 + px : 0.566859 + py : 0.997594 + 7 O s : 3.960327 s : 3.960327 + pz : 1.454448 p : 4.600092 + px : 1.683809 + py : 1.461835 + 8 O s : 3.971383 s : 3.971383 + pz : 1.354322 p : 4.569061 + px : 1.779194 + py : 1.435545 + 9 O s : 3.950326 s : 3.950326 + pz : 1.829351 p : 4.769004 + px : 1.419513 + py : 1.520141 + 10 C s : 2.881799 s : 2.881799 + pz : 0.712025 p : 2.337890 + px : 0.684521 + py : 0.941344 + 11 C s : 2.994264 s : 2.994264 + pz : 0.667445 p : 2.258109 + px : 0.906402 + py : 0.684262 + 12 O s : 3.988182 s : 3.988182 + pz : 1.589824 p : 4.741187 + px : 1.320649 + py : 1.830714 + 13 H s : 0.555057 s : 0.555057 + 14 H s : 0.727950 s : 0.727950 + 15 H s : 0.768565 s : 0.768565 + 16 H s : 0.781419 s : 0.781419 + 17 H s : 0.775645 s : 0.775645 + 18 H s : 0.782752 s : 0.782752 + 19 H s : 0.797648 s : 0.797648 + 20 H s : 0.798660 s : 0.798660 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.054514 + 1 C : -0.136336 + 2 C : -0.134021 + 3 C : -0.076994 + 4 C : -0.337603 + 5 C : -0.117884 + 6 C : 0.182085 + 7 O : -0.376488 + 8 O : -0.347173 + 9 O : -0.386571 + 10 C : 0.371354 + 11 C : 0.385224 + 12 O : -0.300000 + 13 H : 0.329786 + 14 H : 0.156654 + 15 H : 0.141748 + 16 H : 0.132793 + 17 H : 0.135179 + 18 H : 0.151544 + 19 H : 0.137170 + 20 H : 0.144048 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.941468 s : 2.941468 + pz : 0.950878 p : 3.113047 + px : 1.065767 + py : 1.096401 + 1 C s : 2.941337 s : 2.941337 + pz : 1.040408 p : 3.194999 + px : 1.081244 + py : 1.073347 + 2 C s : 2.938109 s : 2.938109 + pz : 1.026353 p : 3.195913 + px : 1.104871 + py : 1.064688 + 3 C s : 2.943483 s : 2.943483 + pz : 0.959786 p : 3.133510 + px : 1.082055 + py : 1.091670 + 4 C s : 2.994560 s : 2.994560 + pz : 1.149766 p : 3.343043 + px : 1.035804 + py : 1.157474 + 5 C s : 2.907601 s : 2.907601 + pz : 1.085609 p : 3.210283 + px : 1.082139 + py : 1.042535 + 6 C s : 2.889287 s : 2.889287 + pz : 0.975115 p : 2.928628 + px : 0.859000 + py : 1.094514 + 7 O s : 3.624193 s : 3.624193 + pz : 1.471813 p : 4.752295 + px : 1.738196 + py : 1.542285 + 8 O s : 3.632860 s : 3.632860 + pz : 1.452965 p : 4.714313 + px : 1.820827 + py : 1.440521 + 9 O s : 3.578250 s : 3.578250 + pz : 1.822290 p : 4.808321 + px : 1.457280 + py : 1.528751 + 10 C s : 2.886862 s : 2.886862 + pz : 0.779670 p : 2.741784 + px : 0.915017 + py : 1.047097 + 11 C s : 2.911540 s : 2.911540 + pz : 0.954945 p : 2.703236 + px : 1.017185 + py : 0.731105 + 12 O s : 3.541006 s : 3.541006 + pz : 1.608740 p : 4.758994 + px : 1.325913 + py : 1.824341 + 13 H s : 0.670214 s : 0.670214 + 14 H s : 0.843346 s : 0.843346 + 15 H s : 0.858252 s : 0.858252 + 16 H s : 0.867207 s : 0.867207 + 17 H s : 0.864821 s : 0.864821 + 18 H s : 0.848456 s : 0.848456 + 19 H s : 0.862830 s : 0.862830 + 20 H s : 0.855952 s : 0.855952 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1572 6.0000 -0.1572 3.8395 3.8395 -0.0000 + 1 C 6.1956 6.0000 -0.1956 3.8275 3.8275 -0.0000 + 2 C 6.2144 6.0000 -0.2144 3.8409 3.8409 -0.0000 + 3 C 6.1667 6.0000 -0.1667 3.8366 3.8366 -0.0000 + 4 C 6.5188 6.0000 -0.5188 3.6696 3.6696 -0.0000 + 5 C 6.1220 6.0000 -0.1220 3.6896 3.6896 -0.0000 + 6 C 5.6160 6.0000 0.3840 3.6224 3.6224 -0.0000 + 7 O 8.5604 8.0000 -0.5604 1.8566 1.8566 -0.0000 + 8 O 8.5404 8.0000 -0.5404 1.8604 1.8604 0.0000 + 9 O 8.7193 8.0000 -0.7193 1.6237 1.6237 -0.0000 + 10 C 5.2197 6.0000 0.7803 3.6862 3.6862 -0.0000 + 11 C 5.2524 6.0000 0.7476 3.5242 3.5242 -0.0000 + 12 O 8.7294 8.0000 -0.7294 1.5181 1.5181 -0.0000 + 13 H 0.5551 1.0000 0.4449 0.7895 0.7895 -0.0000 + 14 H 0.7280 1.0000 0.2720 0.9093 0.9093 -0.0000 + 15 H 0.7686 1.0000 0.2314 0.9229 0.9229 -0.0000 + 16 H 0.7814 1.0000 0.2186 0.9290 0.9290 0.0000 + 17 H 0.7756 1.0000 0.2244 0.9255 0.9255 0.0000 + 18 H 0.7828 1.0000 0.2172 0.9211 0.9211 -0.0000 + 19 H 0.7976 1.0000 0.2024 0.9242 0.9242 -0.0000 + 20 H 0.7987 1.0000 0.2013 0.9247 0.9247 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4536 B( 0-C , 5-C ) : 1.3857 B( 0-C , 14-H ) : 0.9082 +B( 1-C , 3-C ) : 1.4313 B( 1-C , 6-C ) : 1.4288 B( 1-C , 15-H ) : 0.9290 +B( 2-C , 3-C ) : 1.4287 B( 2-C , 16-H ) : 0.9365 B( 3-C , 17-H ) : 0.9320 +B( 4-C , 11-C ) : 0.9033 B( 4-C , 18-H ) : 0.9316 B( 4-C , 19-H ) : 0.9452 +B( 4-C , 20-H ) : 0.9357 B( 5-C , 6-C ) : 1.3647 B( 5-C , 10-C ) : 0.9629 +B( 6-C , 12-O ) : 0.7287 B( 7-O , 10-C ) : 1.8021 B( 8-O , 11-C ) : 1.8184 +B( 9-O , 10-C ) : 0.8924 B( 9-O , 13-H ) : 0.7556 B( 11-C , 12-O ) : 0.8148 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 13 sec + +Total time .... 73.434 sec +Sum of individual times .... 76.097 sec (103.6%) + +Fock matrix formation .... 73.222 sec ( 99.7%) +Diagonalization .... 0.060 sec ( 0.1%) +Density matrix formation .... 0.008 sec ( 0.0%) +Population analysis .... 0.016 sec ( 0.0%) +Initial guess .... 1.794 sec ( 2.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.029 sec ( 0.0%) +SOSCF solution .... 0.053 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.661203607685 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007514380 -0.007269578 0.000923109 + 2 C : 0.000244260 0.004172226 -0.002668060 + 3 C : -0.001351554 0.006517671 -0.002730534 + 4 C : 0.001143659 0.000235285 0.000213949 + 5 C : 0.007993537 -0.001820939 -0.010073966 + 6 C : -0.007207274 0.001022978 -0.001367696 + 7 C : -0.024791922 -0.007384347 0.018824829 + 8 O : 0.000097476 -0.005366916 0.002110187 + 9 O : -0.004261965 0.010840532 0.038609159 + 10 O : 0.001762174 0.038418991 -0.015735891 + 11 C : -0.013183852 -0.020216369 0.003736599 + 12 C : 0.031108653 -0.000417432 -0.009019451 + 13 O : -0.011240887 -0.012079809 -0.042604266 + 14 H : 0.013073720 -0.020750848 0.011070238 + 15 H : 0.010943652 -0.008201842 0.005167896 + 16 H : -0.002319013 0.011355291 -0.004363533 + 17 H : 0.011343102 0.001399496 0.001932670 + 18 H : 0.006037724 0.009096484 -0.001734600 + 19 H : -0.003308336 -0.009447966 0.001899932 + 20 H : -0.007004898 0.001288840 0.008012949 + 21 H : -0.001563875 0.008608254 -0.002203517 + +Norm of the cartesian gradient ... 0.101007098 +RMS gradient ... 0.012725698 +MAX gradient ... 0.042604266 + +------- +TIMINGS +------- + +Total SCF gradient time ... 37.147 sec + +One electron gradient .... 0.309 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 36.217 sec ( 97.5%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.661203608 Eh +Current gradient norm .... 0.101007098 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.965328159 +Lowest eigenvalues of augmented Hessian: + -0.020516208 0.012933006 0.013448467 0.015493179 0.019311890 +Length of the computed step .... 0.270415146 +The final length of the internal step .... 0.270415146 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0280407444 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1401902722 RMS(Int)= 1.4499551129 + Iter 1: RMS(Cart)= 0.0118643415 RMS(Int)= 0.0047881607 + Iter 2: RMS(Cart)= 0.0012455258 RMS(Int)= 0.0003533027 + Iter 3: RMS(Cart)= 0.0002133886 RMS(Int)= 0.0000832932 + Iter 4: RMS(Cart)= 0.0000234357 RMS(Int)= 0.0000080292 + Iter 5: RMS(Cart)= 0.0000036547 RMS(Int)= 0.0000015523 + Iter 6: RMS(Cart)= 0.0000004260 RMS(Int)= 0.0000001678 + Iter 7: RMS(Cart)= 0.0000000638 RMS(Int)= 0.0000000298 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + RMS gradient 0.01007932 0.00010000 NO + MAX gradient 0.05220430 0.00030000 NO + RMS step 0.02804074 0.00200000 NO + MAX step 0.12093482 0.00400000 NO + .................................................... + Max(Bonds) 0.0204 Max(Angles) 6.93 + Max(Dihed) 4.83 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3983 0.017206 -0.0145 1.3838 + 2. B(C 3,C 2) 1.3933 0.007463 -0.0061 1.3871 + 3. B(C 3,C 1) 1.3936 0.009402 -0.0078 1.3858 + 4. B(C 5,C 0) 1.4051 0.011591 -0.0100 1.3951 + 5. B(C 6,C 5) 1.4013 0.009732 -0.0084 1.3930 + 6. B(C 6,C 1) 1.4006 0.019873 -0.0170 1.3836 + 7. B(C 10,C 5) 1.4850 0.006504 -0.0075 1.4775 + 8. B(C 10,O 9) 1.3438 -0.014514 0.0112 1.3551 + 9. B(C 10,O 7) 1.2189 0.005096 -0.0025 1.2164 + 10. B(C 11,O 8) 1.2241 0.036689 -0.0185 1.2056 + 11. B(C 11,C 4) 1.4993 0.004453 -0.0054 1.4939 + 12. B(O 12,C 11) 1.3900 0.010509 -0.0096 1.3804 + 13. B(O 12,C 6) 1.3969 -0.008123 0.0076 1.4045 + 14. B(H 13,O 9) 0.9806 0.019335 -0.0204 0.9603 + 15. B(H 14,C 0) 1.0893 0.013853 -0.0192 1.0701 + 16. B(H 15,C 1) 1.0865 0.011708 -0.0161 1.0704 + 17. B(H 16,C 2) 1.0875 0.011570 -0.0159 1.0715 + 18. B(H 17,C 3) 1.0871 0.011025 -0.0152 1.0720 + 19. B(H 18,C 4) 1.0929 0.008812 -0.0124 1.0805 + 20. B(H 19,C 4) 1.0945 0.010647 -0.0150 1.0795 + 21. B(H 20,C 4) 1.0924 0.007667 -0.0107 1.0817 + 22. A(C 5,C 0,H 14) 120.20 0.005688 -0.86 119.33 + 23. A(C 2,C 0,C 5) 120.83 -0.001756 0.24 121.08 + 24. A(C 2,C 0,H 14) 118.97 -0.003933 0.62 119.59 + 25. A(C 3,C 1,C 6) 119.91 -0.000700 0.10 120.00 + 26. A(C 6,C 1,H 15) 120.26 0.004490 -0.68 119.58 + 27. A(C 3,C 1,H 15) 119.83 -0.003795 0.59 120.42 + 28. A(C 3,C 2,H 16) 120.06 -0.002146 0.29 120.36 + 29. A(C 0,C 2,H 16) 119.86 -0.000713 0.07 119.94 + 30. A(C 0,C 2,C 3) 120.08 0.002859 -0.37 119.71 + 31. A(C 1,C 3,H 17) 120.06 0.001125 -0.17 119.89 + 32. A(C 1,C 3,C 2) 119.90 -0.000635 0.10 119.99 + 33. A(C 2,C 3,H 17) 120.04 -0.000491 0.08 120.12 + 34. A(H 18,C 4,H 20) 110.68 0.003733 -1.25 109.43 + 35. A(C 11,C 4,H 20) 109.85 -0.001083 0.04 109.89 + 36. A(H 18,C 4,H 19) 108.47 -0.002709 0.80 109.27 + 37. A(C 11,C 4,H 19) 109.30 0.000146 0.23 109.53 + 38. A(H 19,C 4,H 20) 108.62 -0.001414 0.54 109.16 + 39. A(C 11,C 4,H 18) 109.89 0.001246 -0.33 109.55 + 40. A(C 0,C 5,C 10) 116.52 0.002660 -0.35 116.17 + 41. A(C 0,C 5,C 6) 118.30 -0.000407 0.05 118.35 + 42. A(C 6,C 5,C 10) 125.18 -0.002259 0.31 125.49 + 43. A(C 5,C 6,O 12) 122.70 0.001967 -0.26 122.44 + 44. A(C 1,C 6,O 12) 116.28 -0.002568 0.33 116.61 + 45. A(C 1,C 6,C 5) 120.97 0.000620 -0.10 120.88 + 46. A(C 10,O 9,H 13) 103.14 -0.034679 5.09 108.24 + 47. A(O 7,C 10,O 9) 120.00 0.001934 -0.25 119.74 + 48. A(C 5,C 10,O 9) 114.98 -0.010108 1.31 116.29 + 49. A(C 5,C 10,O 7) 125.02 0.008156 -1.03 123.99 + 50. A(C 4,C 11,O 12) 108.76 -0.013704 1.77 110.53 + 51. A(C 4,C 11,O 8) 124.34 -0.012506 1.45 125.79 + 52. A(O 8,C 11,O 12) 126.89 0.026209 -3.22 123.67 + 53. A(C 6,O 12,C 11) 112.52 -0.052204 6.93 119.45 + 54. D(C 3,C 2,C 0,H 14) 179.67 -0.000481 0.60 180.27 + 55. D(H 16,C 2,C 0,C 5) 179.89 0.000072 -0.09 179.81 + 56. D(H 16,C 2,C 0,H 14) -0.25 -0.000302 0.38 0.13 + 57. D(C 3,C 2,C 0,C 5) -0.19 -0.000108 0.13 -0.05 + 58. D(H 17,C 3,C 1,C 6) -179.36 0.000400 -0.50 -179.87 + 59. D(C 1,C 3,C 2,H 16) -179.75 0.000066 -0.07 -179.83 + 60. D(C 2,C 3,C 1,C 6) 0.49 0.000137 -0.20 0.29 + 61. D(H 17,C 3,C 2,H 16) 0.10 -0.000193 0.23 0.32 + 62. D(H 17,C 3,C 2,C 0) -179.83 -0.000014 0.01 -179.82 + 63. D(C 2,C 3,C 1,H 15) -179.98 -0.000519 0.62 -179.37 + 64. D(H 17,C 3,C 1,H 15) 0.17 -0.000257 0.31 0.48 + 65. D(C 1,C 3,C 2,C 0) 0.33 0.000245 -0.29 0.03 + 66. D(C 6,C 5,C 0,H 14) 179.39 -0.000063 0.05 179.44 + 67. D(C 10,C 5,C 0,C 2) 178.84 -0.001255 1.61 180.44 + 68. D(C 6,C 5,C 0,C 2) -0.76 -0.000456 0.52 -0.24 + 69. D(C 10,C 5,C 0,H 14) -1.02 -0.000863 1.13 0.12 + 70. D(O 12,C 6,C 5,C 10) -0.66 0.002113 -2.80 -3.46 + 71. D(C 1,C 6,C 5,C 10) -177.97 0.001701 -2.21 -180.18 + 72. D(C 1,C 6,C 5,C 0) 1.58 0.000849 -1.02 0.56 + 73. D(O 12,C 6,C 1,H 15) 1.53 -0.000522 0.62 2.15 + 74. D(O 12,C 6,C 1,C 3) -178.95 -0.001221 1.45 -177.50 + 75. D(O 12,C 6,C 5,C 0) 178.90 0.001261 -1.62 177.28 + 76. D(C 5,C 6,C 1,H 15) 179.01 -0.000024 0.05 179.06 + 77. D(C 5,C 6,C 1,C 3) -1.47 -0.000723 0.88 -0.59 + 78. D(O 7,C 10,O 9,H 13) 0.59 0.000876 -1.24 -0.65 + 79. D(C 5,C 10,O 9,H 13) 179.86 -0.000581 0.92 180.78 + 80. D(O 9,C 10,C 5,C 6) 3.28 0.001760 -2.91 0.38 + 81. D(O 9,C 10,C 5,C 0) -176.28 0.002610 -4.08 -180.36 + 82. D(O 7,C 10,C 5,C 6) -177.48 0.000158 -0.62 -178.10 + 83. D(O 7,C 10,C 5,C 0) 2.95 0.001008 -1.79 1.17 + 84. D(O 8,C 11,C 4,H 18) -120.55 0.002374 -0.78 -121.33 + 85. D(O 12,C 11,C 4,H 20) -62.12 -0.002431 0.95 -61.17 + 86. D(O 12,C 11,C 4,H 19) 178.80 -0.000141 0.12 178.92 + 87. D(O 12,C 11,C 4,H 18) 59.88 0.002331 -0.80 59.08 + 88. D(O 8,C 11,C 4,H 20) 117.45 -0.002388 0.97 118.42 + 89. D(O 8,C 11,C 4,H 19) -1.63 -0.000098 0.14 -1.49 + 90. D(C 6,O 12,C 11,O 8) 2.85 0.000433 -0.48 2.37 + 91. D(C 6,O 12,C 11,C 4) -177.59 0.000261 -0.44 -178.03 + 92. D(C 11,O 12,C 6,C 5) 86.32 0.003099 -4.26 82.07 + 93. D(C 11,O 12,C 6,C 1) -96.24 0.003566 -4.83 -101.08 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.088196 -0.171048 0.327419 + C 0.729423 2.057271 -0.587508 + C 2.784134 0.993667 0.055340 + C 2.101951 2.110746 -0.403839 + C -3.637354 0.998003 -0.022204 + C 0.706471 -0.242793 0.148732 + C 0.038851 0.891540 -0.307240 + O 0.678516 -2.499240 0.909576 + O -1.892023 1.258189 1.614299 + O -1.270462 -1.605090 0.315891 + C 0.072606 -1.535272 0.481618 + C -2.229473 1.070109 0.472307 + O -1.340847 0.898956 -0.570093 + H -1.560014 -2.483176 0.575187 + H 2.615735 -1.030399 0.685674 + H 0.197544 2.912051 -0.951209 + H 3.844954 1.029381 0.202066 + H 2.634873 3.015496 -0.619503 + H -3.807440 0.039255 -0.490628 + H -4.317761 1.114693 0.807691 + H -3.815703 1.786339 -0.741057 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.946119 -0.323234 0.618733 + 1 C 6.0000 0 12.011 1.378409 3.887679 -1.110230 + 2 C 6.0000 0 12.011 5.261252 1.877758 0.104577 + 3 C 6.0000 0 12.011 3.972113 3.988732 -0.763145 + 4 C 6.0000 0 12.011 -6.873603 1.885953 -0.041959 + 5 C 6.0000 0 12.011 1.335038 -0.458812 0.281063 + 6 C 6.0000 0 12.011 0.073419 1.684766 -0.580599 + 7 O 8.0000 0 15.999 1.282209 -4.722878 1.718849 + 8 O 8.0000 0 15.999 -3.575404 2.377632 3.050582 + 9 O 8.0000 0 15.999 -2.400824 -3.033181 0.596947 + 10 C 6.0000 0 12.011 0.137206 -2.901243 0.910127 + 11 C 6.0000 0 12.011 -4.213094 2.022213 0.892532 + 12 O 8.0000 0 15.999 -2.533833 1.698781 -1.077320 + 13 H 1.0000 0 1.008 -2.947999 -4.692522 1.086947 + 14 H 1.0000 0 1.008 4.943023 -1.947172 1.295736 + 15 H 1.0000 0 1.008 0.373304 5.502979 -1.797525 + 16 H 1.0000 0 1.008 7.265910 1.945249 0.381850 + 17 H 1.0000 0 1.008 4.979189 5.698461 -1.170691 + 18 H 1.0000 0 1.008 -7.195019 0.074181 -0.927152 + 19 H 1.0000 0 1.008 -8.159385 2.106465 1.526315 + 20 H 1.0000 0 1.008 -7.210634 3.375691 -1.400394 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.765640 0.000 0.000 + C 1 2 0 1.383806 60.257 0.000 + C 2 1 3 1.385795 60.043 0.000 + C 2 1 3 4.528836 104.121 190.706 + C 1 2 3 1.395077 60.821 179.963 + C 2 1 3 1.383607 59.958 180.319 + O 6 1 2 2.381432 91.113 180.893 + O 5 2 1 2.406661 50.233 63.029 + O 8 6 1 2.224967 62.887 180.114 + C 8 6 1 1.216350 30.966 181.043 + C 9 5 2 1.205567 30.233 340.366 + O 12 9 5 1.380416 123.674 179.539 + H 10 8 6 0.960265 79.898 180.271 + H 1 2 3 1.070106 179.710 58.477 + H 2 1 3 1.070431 179.269 129.502 + H 3 1 2 1.071514 119.936 179.844 + H 4 2 1 1.071955 119.887 179.831 + H 5 2 1 1.080532 107.770 308.004 + H 5 2 1 1.079488 132.721 88.143 + H 5 2 1 1.081680 84.581 199.314 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.226302 0.000 0.000 + C 1 2 0 2.615014 60.257 0.000 + C 2 1 3 2.618774 60.043 0.000 + C 2 1 3 8.558260 104.121 190.706 + C 1 2 3 2.636313 60.821 179.963 + C 2 1 3 2.614639 59.958 180.319 + O 6 1 2 4.500254 91.113 180.893 + O 5 2 1 4.547931 50.233 63.029 + O 8 6 1 4.204578 62.887 180.114 + C 8 6 1 2.298569 30.966 181.043 + C 9 5 2 2.278191 30.233 340.366 + O 12 9 5 2.608608 123.674 179.539 + H 10 8 6 1.814638 79.898 180.271 + H 1 2 3 2.022208 179.710 58.477 + H 2 1 3 2.022821 179.269 129.502 + H 3 1 2 2.024868 119.936 179.844 + H 4 2 1 2.025702 119.887 179.831 + H 5 2 1 2.041909 107.770 308.004 + H 5 2 1 2.039937 132.721 88.143 + H 5 2 1 2.044078 84.581 199.314 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.956e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6384732397 0.000000000000 0.00987287 0.00052060 0.0816525 0.7000 + 1 -644.6459559498 -0.007482710052 0.00937297 0.00046538 0.0675683 0.7000 + ***Turning on DIIS*** + 2 -644.6523242087 -0.006368258933 0.02586166 0.00123577 0.0545138 0.0000 + 3 -644.6373533019 0.014970906763 0.01140741 0.00049177 0.0189099 0.0000 + 4 -644.6758776994 -0.038524397497 0.00416419 0.00019423 0.0047159 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -644.67503650 0.0008411965 0.001632 0.001632 0.002175 0.000094 + *** Restarting incremental Fock matrix formation *** + 6 -644.67376270 0.0012737980 0.000603 0.001121 0.000964 0.000043 + 7 -644.67377539 -0.0000126810 0.000345 0.001671 0.001513 0.000060 + 8 -644.67378112 -0.0000057375 0.000130 0.000148 0.000321 0.000015 + 9 -644.67378185 -0.0000007305 0.000030 0.000053 0.000132 0.000005 + 10 -644.67378193 -0.0000000805 0.000022 0.000077 0.000092 0.000003 + 11 -644.67378196 -0.0000000248 0.000007 0.000026 0.000022 0.000001 + 12 -644.67378196 -0.0000000024 0.000003 0.000007 0.000010 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -644.67378196 Eh -17542.46545 eV + Last Energy change ... 1.3142e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2913e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 9 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.673781961553 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002904093 -0.004371602 0.000682536 + 2 C : -0.001489172 0.000172664 -0.000125910 + 3 C : 0.000782853 0.000788510 -0.000396927 + 4 C : 0.000696239 0.001953214 0.000043041 + 5 C : -0.000973488 -0.000738436 -0.004049435 + 6 C : 0.001005117 0.003405805 -0.000586924 + 7 C : 0.003524213 -0.001284788 0.006812644 + 8 O : -0.000752709 -0.000587408 0.002455533 + 9 O : -0.005172714 -0.000099678 0.004591246 + 10 O : -0.006922827 0.010451902 -0.003430610 + 11 C : 0.002180526 -0.006618562 -0.002234748 + 12 C : 0.009901043 0.004455244 0.006128500 + 13 O : -0.008096759 -0.005320891 -0.016526908 + 14 H : 0.005878872 -0.005214059 0.002204482 + 15 H : 0.002423550 0.001842061 -0.000011138 + 16 H : 0.002024845 0.000938347 -0.000266306 + 17 H : -0.000118333 0.000172453 0.000027526 + 18 H : 0.000415018 -0.000490566 0.000127648 + 19 H : -0.000903995 -0.000853948 0.002569406 + 20 H : -0.001340611 -0.000376872 -0.000157648 + 21 H : -0.000157577 0.001776609 0.002143994 + +Norm of the cartesian gradient ... 0.032036080 +RMS gradient ... 0.004036167 +MAX gradient ... 0.016526908 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.433 sec + +One electron gradient .... 0.305 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.554 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.673781962 Eh +Current gradient norm .... 0.032036080 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.973669054 +Lowest eigenvalues of augmented Hessian: + -0.003255168 0.012934040 0.013403955 0.015518681 0.019913747 +Length of the computed step .... 0.234131058 +The final length of the internal step .... 0.234131058 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0242782598 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0724905865 RMS(Int)= 1.5886541176 + Iter 1: RMS(Cart)= 0.0037184943 RMS(Int)= 0.0016303474 + Iter 2: RMS(Cart)= 0.0002775824 RMS(Int)= 0.0001341767 + Iter 3: RMS(Cart)= 0.0000301170 RMS(Int)= 0.0000171597 + Iter 4: RMS(Cart)= 0.0000029923 RMS(Int)= 0.0000016801 + Iter 5: RMS(Cart)= 0.0000002777 RMS(Int)= 0.0000002018 + Iter 6: RMS(Cart)= 0.0000000359 RMS(Int)= 0.0000000207 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.01257835 0.00000500 NO + RMS gradient 0.00272824 0.00010000 NO + MAX gradient 0.01328156 0.00030000 NO + RMS step 0.02427826 0.00200000 NO + MAX step 0.09429607 0.00400000 NO + .................................................... + Max(Bonds) 0.0105 Max(Angles) 2.99 + Max(Dihed) 5.40 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3838 0.001326 -0.0026 1.3812 + 2. B(C 3,C 2) 1.3871 -0.000405 -0.0000 1.3871 + 3. B(C 3,C 1) 1.3858 0.000668 -0.0014 1.3844 + 4. B(C 5,C 0) 1.3951 0.000650 -0.0015 1.3935 + 5. B(C 6,C 5) 1.3930 0.000837 -0.0016 1.3913 + 6. B(C 6,C 1) 1.3836 0.002928 -0.0047 1.3789 + 7. B(C 10,C 5) 1.4775 0.001330 -0.0026 1.4749 + 8. B(C 10,O 9) 1.3551 0.000915 -0.0000 1.3550 + 9. B(C 10,O 7) 1.2164 0.000955 -0.0008 1.2155 + 10. B(C 11,O 8) 1.2056 0.002886 -0.0035 1.2021 + 11. B(C 11,C 4) 1.4939 0.003023 -0.0053 1.4887 + 12. B(O 12,C 11) 1.3804 0.008123 -0.0105 1.3699 + 13. B(O 12,C 6) 1.4045 0.007611 -0.0088 1.3957 + 14. B(H 13,O 9) 0.9603 0.003590 -0.0066 0.9537 + 15. B(H 14,C 0) 1.0701 -0.000288 -0.0009 1.0692 + 16. B(H 15,C 1) 1.0704 -0.000166 -0.0009 1.0695 + 17. B(H 16,C 2) 1.0715 -0.000108 -0.0010 1.0705 + 18. B(H 17,C 3) 1.0720 -0.000233 -0.0007 1.0713 + 19. B(H 18,C 4) 1.0805 -0.000214 -0.0005 1.0800 + 20. B(H 19,C 4) 1.0795 0.000683 -0.0024 1.0771 + 21. B(H 20,C 4) 1.0817 -0.000104 -0.0006 1.0811 + 22. A(C 5,C 0,H 14) 119.33 0.003289 -0.74 118.59 + 23. A(C 2,C 0,C 5) 121.08 -0.000467 0.11 121.19 + 24. A(C 2,C 0,H 14) 119.59 -0.002822 0.63 120.22 + 25. A(C 3,C 1,C 6) 120.00 0.000489 -0.08 119.92 + 26. A(C 6,C 1,H 15) 119.58 0.002008 -0.47 119.11 + 27. A(C 3,C 1,H 15) 120.42 -0.002496 0.55 120.97 + 28. A(C 3,C 2,H 16) 120.36 -0.000500 0.11 120.47 + 29. A(C 0,C 2,H 16) 119.94 -0.000187 0.03 119.96 + 30. A(C 0,C 2,C 3) 119.71 0.000687 -0.14 119.57 + 31. A(C 1,C 3,H 17) 119.89 0.000736 -0.17 119.72 + 32. A(C 1,C 3,C 2) 119.99 -0.000243 0.06 120.05 + 33. A(C 2,C 3,H 17) 120.12 -0.000492 0.11 120.23 + 34. A(H 18,C 4,H 20) 109.43 0.002147 -1.04 108.38 + 35. A(C 11,C 4,H 20) 109.89 -0.000791 0.08 109.97 + 36. A(H 18,C 4,H 19) 109.27 -0.001730 0.70 109.97 + 37. A(C 11,C 4,H 19) 109.53 0.000978 -0.01 109.52 + 38. A(H 19,C 4,H 20) 109.16 -0.001088 0.52 109.68 + 39. A(C 11,C 4,H 18) 109.55 0.000473 -0.23 109.32 + 40. A(C 0,C 5,C 10) 116.17 -0.000093 -0.01 116.16 + 41. A(C 0,C 5,C 6) 118.34 0.000788 -0.13 118.21 + 42. A(C 6,C 5,C 10) 125.48 -0.000694 0.14 125.63 + 43. A(C 5,C 6,O 12) 122.44 0.001708 -0.32 122.12 + 44. A(C 1,C 6,O 12) 116.61 -0.000441 0.10 116.71 + 45. A(C 1,C 6,C 5) 120.88 -0.001256 0.20 121.07 + 46. A(C 10,O 9,H 13) 108.24 -0.013282 2.99 111.23 + 47. A(O 7,C 10,O 9) 119.73 -0.000667 0.05 119.78 + 48. A(C 5,C 10,O 9) 116.28 -0.001118 0.26 116.54 + 49. A(C 5,C 10,O 7) 123.97 0.001744 -0.40 123.58 + 50. A(C 4,C 11,O 12) 110.53 -0.001501 0.38 110.91 + 51. A(C 4,C 11,O 8) 125.79 -0.006342 1.13 126.92 + 52. A(O 8,C 11,O 12) 123.67 0.007846 -1.52 122.16 + 53. A(C 6,O 12,C 11) 119.45 -0.012886 2.81 122.26 + 54. D(C 3,C 2,C 0,H 14) -179.73 -0.000031 -0.03 -179.76 + 55. D(H 16,C 2,C 0,C 5) 179.81 -0.000013 0.05 179.85 + 56. D(H 16,C 2,C 0,H 14) 0.13 -0.000029 -0.01 0.12 + 57. D(C 3,C 2,C 0,C 5) -0.05 -0.000016 0.03 -0.03 + 58. D(H 17,C 3,C 1,C 6) -179.87 0.000091 -0.17 -180.04 + 59. D(C 1,C 3,C 2,H 16) -179.83 0.000049 -0.12 -179.95 + 60. D(C 2,C 3,C 1,C 6) 0.29 0.000117 -0.28 0.01 + 61. D(H 17,C 3,C 2,H 16) 0.33 0.000074 -0.23 0.10 + 62. D(H 17,C 3,C 2,C 0) -179.81 0.000077 -0.21 -180.02 + 63. D(C 2,C 3,C 1,H 15) -179.36 -0.000066 0.05 -179.31 + 64. D(H 17,C 3,C 1,H 15) 0.49 -0.000092 0.16 0.64 + 65. D(C 1,C 3,C 2,C 0) 0.03 0.000052 -0.10 -0.07 + 66. D(C 6,C 5,C 0,H 14) 179.44 -0.000194 0.48 179.92 + 67. D(C 10,C 5,C 0,C 2) -179.56 -0.000242 0.42 -179.15 + 68. D(C 6,C 5,C 0,C 2) -0.24 -0.000190 0.42 0.19 + 69. D(C 10,C 5,C 0,H 14) 0.12 -0.000246 0.47 0.59 + 70. D(O 12,C 6,C 5,C 10) -3.46 0.000632 -1.36 -4.82 + 71. D(C 1,C 6,C 5,C 10) 179.81 0.000413 -0.80 179.02 + 72. D(C 1,C 6,C 5,C 0) 0.56 0.000350 -0.81 -0.25 + 73. D(O 12,C 6,C 1,H 15) 2.15 -0.000430 0.95 3.10 + 74. D(O 12,C 6,C 1,C 3) -177.50 -0.000595 1.28 -176.22 + 75. D(O 12,C 6,C 5,C 0) 177.29 0.000568 -1.37 175.92 + 76. D(C 5,C 6,C 1,H 15) 179.06 -0.000153 0.41 179.47 + 77. D(C 5,C 6,C 1,C 3) -0.59 -0.000318 0.74 0.15 + 78. D(O 7,C 10,O 9,H 13) -0.66 -0.001171 3.65 2.99 + 79. D(C 5,C 10,O 9,H 13) -179.21 0.000511 -2.27 -181.48 + 80. D(O 9,C 10,C 5,C 6) 0.38 -0.000280 0.86 1.24 + 81. D(O 9,C 10,C 5,C 0) 179.65 -0.000212 0.87 180.52 + 82. D(O 7,C 10,C 5,C 6) -178.11 0.001523 -5.40 -183.51 + 83. D(O 7,C 10,C 5,C 0) 1.16 0.001591 -5.39 -4.23 + 84. D(O 8,C 11,C 4,H 18) -121.33 0.001376 -1.23 -122.56 + 85. D(O 12,C 11,C 4,H 20) -61.17 -0.001508 1.78 -59.39 + 86. D(O 12,C 11,C 4,H 19) 178.92 -0.000289 1.10 180.02 + 87. D(O 12,C 11,C 4,H 18) 59.08 0.000942 0.38 59.47 + 88. D(O 8,C 11,C 4,H 20) 118.42 -0.001074 0.16 118.58 + 89. D(O 8,C 11,C 4,H 19) -1.49 0.000145 -0.52 -2.01 + 90. D(C 6,O 12,C 11,O 8) 2.37 -0.001180 3.73 6.10 + 91. D(C 6,O 12,C 11,C 4) -178.03 -0.000826 2.08 -175.95 + 92. D(C 11,O 12,C 6,C 5) 82.07 0.001644 -4.17 77.89 + 93. D(C 11,O 12,C 6,C 1) -101.08 0.001825 -4.71 -105.78 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.087933 -0.170242 0.310691 + C 0.750321 2.083481 -0.561102 + C 2.800042 0.977234 0.021028 + C 2.126907 2.108566 -0.416016 + C -3.632312 0.947369 -0.046705 + C 0.701940 -0.213615 0.172606 + C 0.049037 0.932334 -0.270415 + O 0.665131 -2.486689 0.855673 + O -1.928021 1.209169 1.637908 + O -1.294162 -1.542098 0.389143 + C 0.052387 -1.488458 0.530752 + C -2.247410 1.041407 0.491211 + O -1.324480 0.955226 -0.517410 + H -1.631445 -2.404144 0.618471 + H 2.595774 -1.047096 0.651964 + H 0.217601 2.943780 -0.907554 + H 3.864282 0.989483 0.136303 + H 2.668706 3.004325 -0.643342 + H -3.752997 0.004843 -0.560060 + H -4.338579 1.018080 0.763422 + H -3.808476 1.745728 -0.754047 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.945621 -0.321711 0.587122 + 1 C 6.0000 0 12.011 1.417901 3.937209 -1.060330 + 2 C 6.0000 0 12.011 5.291313 1.846705 0.039738 + 3 C 6.0000 0 12.011 4.019271 3.984612 -0.786157 + 4 C 6.0000 0 12.011 -6.864074 1.790268 -0.088260 + 5 C 6.0000 0 12.011 1.326474 -0.403674 0.326178 + 6 C 6.0000 0 12.011 0.092666 1.761855 -0.511011 + 7 O 8.0000 0 15.999 1.256916 -4.699162 1.616988 + 8 O 8.0000 0 15.999 -3.643432 2.284998 3.095198 + 9 O 8.0000 0 15.999 -2.445612 -2.914144 0.735374 + 10 C 6.0000 0 12.011 0.098997 -2.812779 1.002976 + 11 C 6.0000 0 12.011 -4.246990 1.967974 0.928255 + 12 O 8.0000 0 15.999 -2.502904 1.805116 -0.977763 + 13 H 1.0000 0 1.008 -3.082984 -4.543174 1.168741 + 14 H 1.0000 0 1.008 4.905302 -1.978725 1.232033 + 15 H 1.0000 0 1.008 0.411206 5.562938 -1.715028 + 16 H 1.0000 0 1.008 7.302435 1.869851 0.257576 + 17 H 1.0000 0 1.008 5.043124 5.677351 -1.215741 + 18 H 1.0000 0 1.008 -7.092137 0.009152 -1.058361 + 19 H 1.0000 0 1.008 -8.198725 1.923893 1.442658 + 20 H 1.0000 0 1.008 -7.196977 3.298948 -1.424943 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.761974 0.000 0.000 + C 1 2 0 1.381198 60.369 0.000 + C 2 1 3 1.384438 60.010 359.965 + C 2 1 3 4.556624 103.104 187.782 + C 1 2 3 1.393530 60.820 179.937 + C 2 1 3 1.378927 59.905 179.938 + O 6 1 2 2.373774 90.958 178.990 + O 5 2 1 2.410616 51.084 64.022 + O 8 6 1 2.224575 63.045 179.100 + C 8 6 1 1.215522 31.185 176.213 + C 9 5 2 1.202110 29.586 341.184 + O 12 9 5 1.369871 122.149 177.729 + H 10 8 6 0.953664 82.949 180.011 + H 1 2 3 1.069225 179.382 163.419 + H 2 1 3 1.069548 178.863 149.962 + H 3 1 2 1.070535 119.965 179.918 + H 4 2 1 1.071265 119.723 179.986 + H 5 2 1 1.080025 105.748 307.410 + H 5 2 1 1.077088 134.365 87.958 + H 5 2 1 1.081085 84.188 199.920 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219374 0.000 0.000 + C 1 2 0 2.610085 60.369 0.000 + C 2 1 3 2.616208 60.010 359.965 + C 2 1 3 8.610771 103.104 187.782 + C 1 2 3 2.633389 60.820 179.937 + C 2 1 3 2.605794 59.905 179.938 + O 6 1 2 4.485782 90.958 178.990 + O 5 2 1 4.555404 51.084 64.022 + O 8 6 1 4.203837 63.045 179.100 + C 8 6 1 2.297004 31.185 176.213 + C 9 5 2 2.271658 29.586 341.184 + O 12 9 5 2.588681 122.149 177.729 + H 10 8 6 1.802163 82.949 180.011 + H 1 2 3 2.020543 179.382 163.419 + H 2 1 3 2.021153 178.863 149.962 + H 3 1 2 2.023018 119.965 179.918 + H 4 2 1 2.024397 119.723 179.986 + H 5 2 1 2.040951 105.748 307.410 + H 5 2 1 2.035402 134.365 87.958 + H 5 2 1 2.042954 84.188 199.920 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.906e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6626333917 0.000000000000 0.01205472 0.00040786 0.0430650 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.66524812 -0.0026147234 0.003112 0.003112 0.032873 0.001199 + *** Restarting incremental Fock matrix formation *** + 2 -644.67379773 -0.0085496160 0.003810 0.005723 0.010597 0.000385 + 3 -644.67483919 -0.0010414559 0.001707 0.004322 0.005900 0.000258 + 4 -644.67501732 -0.0001781359 0.000554 0.000716 0.001633 0.000074 + 5 -644.67503100 -0.0000136805 0.000310 0.000258 0.000683 0.000028 + 6 -644.67503615 -0.0000051431 0.000141 0.000336 0.000297 0.000013 + 7 -644.67503683 -0.0000006882 0.000065 0.000212 0.000187 0.000006 + 8 -644.67503694 -0.0000001006 0.000019 0.000056 0.000050 0.000002 + 9 -644.67503695 -0.0000000152 0.000008 0.000018 0.000017 0.000001 + 10 -644.67503695 -0.0000000036 0.000004 0.000014 0.000012 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -644.67503695 Eh -17542.49960 eV + Last Energy change ... -8.5311e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5843e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 58 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675036954994 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001852821 -0.001228252 -0.000643293 + 2 C : -0.002061246 -0.001889616 0.001600886 + 3 C : 0.000166773 -0.000503435 0.000420392 + 4 C : -0.000152238 0.000730388 -0.000350486 + 5 C : -0.000882057 0.000784918 -0.001764161 + 6 C : 0.001498098 0.000144508 -0.004735937 + 7 C : 0.006064757 0.001829483 0.001600056 + 8 O : -0.000475425 -0.000789490 -0.004819611 + 9 O : -0.000990692 -0.000571866 -0.005790969 + 10 O : -0.005133108 -0.001785304 -0.003473790 + 11 C : 0.002569495 0.004390789 0.012983242 + 12 C : 0.002073080 -0.000437697 0.005649595 + 13 O : -0.003841473 -0.002220424 -0.001763573 + 14 H : 0.001995685 0.000900483 -0.000393016 + 15 H : 0.000577837 0.001424705 -0.000397078 + 16 H : 0.001243090 -0.000150910 0.000115120 + 17 H : -0.000818724 -0.000039429 0.000012124 + 18 H : -0.000233351 -0.000787547 0.000158917 + 19 H : -0.000026649 0.000237802 0.001144345 + 20 H : 0.000456979 -0.000157512 -0.000629315 + 21 H : -0.000178012 0.000118407 0.001076550 + +Norm of the cartesian gradient ... 0.021367349 +RMS gradient ... 0.002692033 +MAX gradient ... 0.012983242 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.982 sec + +One electron gradient .... 0.309 sec ( 0.8%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 36.091 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675036955 Eh +Current gradient norm .... 0.021367349 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.971562791 +Lowest eigenvalues of augmented Hessian: + -0.002042653 0.012912429 0.013275357 0.015537035 0.018860105 +Length of the computed step .... 0.243712563 +The final length of the internal step .... 0.243712563 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0252718155 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0668657386 RMS(Int)= 2.0510271972 + Iter 1: RMS(Cart)= 0.0034622286 RMS(Int)= 0.0015135347 + Iter 2: RMS(Cart)= 0.0002733542 RMS(Int)= 0.0000926045 + Iter 3: RMS(Cart)= 0.0000309113 RMS(Int)= 0.0000144327 + Iter 4: RMS(Cart)= 0.0000031080 RMS(Int)= 0.0000011545 + Iter 5: RMS(Cart)= 0.0000003528 RMS(Int)= 0.0000001730 + Iter 6: RMS(Cart)= 0.0000000382 RMS(Int)= 0.0000000148 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00125499 0.00000500 NO + RMS gradient 0.00139994 0.00010000 NO + MAX gradient 0.00586707 0.00030000 NO + RMS step 0.02527182 0.00200000 NO + MAX step 0.09791120 0.00400000 NO + .................................................... + Max(Bonds) 0.0085 Max(Angles) 1.96 + Max(Dihed) 5.61 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3812 -0.001165 -0.0002 1.3810 + 2. B(C 3,C 2) 1.3871 -0.000543 0.0006 1.3877 + 3. B(C 3,C 1) 1.3844 -0.000658 -0.0001 1.3844 + 4. B(C 5,C 0) 1.3935 -0.001741 0.0007 1.3943 + 5. B(C 6,C 5) 1.3913 -0.002551 0.0012 1.3925 + 6. B(C 6,C 1) 1.3789 -0.002394 -0.0005 1.3785 + 7. B(C 10,C 5) 1.4749 -0.000845 -0.0005 1.4745 + 8. B(C 10,O 9) 1.3550 0.003557 -0.0027 1.3523 + 9. B(C 10,O 7) 1.2155 -0.000880 -0.0000 1.2155 + 10. B(C 11,O 8) 1.2021 -0.005867 0.0011 1.2032 + 11. B(C 11,C 4) 1.4887 0.000586 -0.0036 1.4851 + 12. B(O 12,C 11) 1.3699 -0.000538 -0.0056 1.3642 + 13. B(O 12,C 6) 1.3957 0.003666 -0.0085 1.3872 + 14. B(H 13,O 9) 0.9537 -0.001614 -0.0018 0.9519 + 15. B(H 14,C 0) 1.0692 -0.001021 0.0014 1.0706 + 16. B(H 15,C 1) 1.0695 -0.000778 0.0010 1.0705 + 17. B(H 16,C 2) 1.0705 -0.000813 0.0010 1.0715 + 18. B(H 17,C 3) 1.0713 -0.000810 0.0011 1.0724 + 19. B(H 18,C 4) 1.0800 -0.000748 0.0011 1.0811 + 20. B(H 19,C 4) 1.0771 -0.000783 0.0001 1.0772 + 21. B(H 20,C 4) 1.0811 -0.000588 0.0008 1.0818 + 22. A(C 5,C 0,H 14) 118.59 0.001446 -0.60 117.98 + 23. A(C 2,C 0,C 5) 121.19 -0.000434 0.10 121.29 + 24. A(C 2,C 0,H 14) 120.22 -0.001014 0.50 120.72 + 25. A(C 3,C 1,C 6) 119.92 -0.000214 -0.03 119.88 + 26. A(C 6,C 1,H 15) 119.11 0.001103 -0.40 118.71 + 27. A(C 3,C 1,H 15) 120.97 -0.000892 0.43 121.40 + 28. A(C 3,C 2,H 16) 120.47 0.000118 0.05 120.51 + 29. A(C 0,C 2,H 16) 119.96 -0.000002 0.02 119.99 + 30. A(C 0,C 2,C 3) 119.57 -0.000116 -0.07 119.50 + 31. A(C 1,C 3,H 17) 119.72 0.000327 -0.13 119.59 + 32. A(C 1,C 3,C 2) 120.05 -0.000252 0.05 120.10 + 33. A(C 2,C 3,H 17) 120.23 -0.000075 0.08 120.31 + 34. A(H 18,C 4,H 20) 108.38 0.000729 -0.81 107.57 + 35. A(C 11,C 4,H 20) 109.96 0.000141 -0.00 109.96 + 36. A(H 18,C 4,H 19) 109.97 -0.000296 0.51 110.48 + 37. A(C 11,C 4,H 19) 109.52 -0.000142 0.05 109.57 + 38. A(H 19,C 4,H 20) 109.68 -0.000300 0.39 110.07 + 39. A(C 11,C 4,H 18) 109.32 -0.000124 -0.13 109.19 + 40. A(C 0,C 5,C 10) 116.16 0.000800 -0.09 116.07 + 41. A(C 0,C 5,C 6) 118.21 0.000597 -0.15 118.06 + 42. A(C 6,C 5,C 10) 125.63 -0.001399 0.23 125.86 + 43. A(C 5,C 6,O 12) 122.12 -0.001734 0.01 122.12 + 44. A(C 1,C 6,O 12) 116.71 0.001312 -0.10 116.61 + 45. A(C 1,C 6,C 5) 121.07 0.000418 0.08 121.15 + 46. A(C 10,O 9,H 13) 111.23 -0.002694 1.96 113.19 + 47. A(O 7,C 10,O 9) 119.76 -0.000995 0.17 119.93 + 48. A(C 5,C 10,O 9) 116.52 0.000725 0.06 116.58 + 49. A(C 5,C 10,O 7) 123.55 -0.000161 -0.15 123.40 + 50. A(C 4,C 11,O 12) 110.90 0.001222 0.03 110.93 + 51. A(C 4,C 11,O 8) 126.92 0.000036 0.64 127.55 + 52. A(O 8,C 11,O 12) 122.15 -0.001278 -0.66 121.48 + 53. A(C 6,O 12,C 11) 122.26 -0.002752 1.75 124.01 + 54. D(C 3,C 2,C 0,H 14) -179.76 0.000225 -0.41 -180.18 + 55. D(H 16,C 2,C 0,C 5) 179.85 -0.000179 0.33 180.18 + 56. D(H 16,C 2,C 0,H 14) 0.12 0.000140 -0.25 -0.13 + 57. D(C 3,C 2,C 0,C 5) -0.03 -0.000094 0.17 0.14 + 58. D(H 17,C 3,C 1,C 6) 179.96 -0.000124 0.12 180.08 + 59. D(C 1,C 3,C 2,H 16) -179.95 0.000009 -0.10 -180.05 + 60. D(C 2,C 3,C 1,C 6) 0.01 -0.000030 -0.08 -0.07 + 61. D(H 17,C 3,C 2,H 16) 0.10 0.000103 -0.30 -0.21 + 62. D(H 17,C 3,C 2,C 0) 179.98 0.000017 -0.14 179.84 + 63. D(C 2,C 3,C 1,H 15) -179.30 0.000224 -0.33 -179.63 + 64. D(H 17,C 3,C 1,H 15) 0.65 0.000131 -0.12 0.53 + 65. D(C 1,C 3,C 2,C 0) -0.07 -0.000077 0.06 -0.01 + 66. D(C 6,C 5,C 0,H 14) 179.92 0.000045 0.22 180.14 + 67. D(C 10,C 5,C 0,C 2) -179.15 0.000646 -0.94 -180.09 + 68. D(C 6,C 5,C 0,C 2) 0.18 0.000365 -0.37 -0.18 + 69. D(C 10,C 5,C 0,H 14) 0.59 0.000325 -0.36 0.23 + 70. D(O 12,C 6,C 5,C 10) -4.81 -0.000786 0.79 -4.03 + 71. D(C 1,C 6,C 5,C 10) 179.02 -0.000769 0.98 180.00 + 72. D(C 1,C 6,C 5,C 0) -0.25 -0.000477 0.35 0.10 + 73. D(O 12,C 6,C 1,H 15) 3.11 0.000177 0.30 3.41 + 74. D(O 12,C 6,C 1,C 3) -176.22 0.000441 0.05 -176.16 + 75. D(O 12,C 6,C 5,C 0) 175.92 -0.000494 0.15 176.08 + 76. D(C 5,C 6,C 1,H 15) 179.48 0.000050 0.12 179.60 + 77. D(C 5,C 6,C 1,C 3) 0.15 0.000314 -0.13 0.02 + 78. D(O 7,C 10,O 9,H 13) 3.02 0.002639 -3.80 -0.78 + 79. D(C 5,C 10,O 9,H 13) 178.49 -0.003192 5.37 183.86 + 80. D(O 9,C 10,C 5,C 6) 1.23 0.002941 -5.61 -4.38 + 81. D(O 9,C 10,C 5,C 0) -179.50 0.002653 -4.99 -184.48 + 82. D(O 7,C 10,C 5,C 6) 176.51 -0.003173 4.13 180.63 + 83. D(O 7,C 10,C 5,C 0) -4.22 -0.003461 4.75 0.53 + 84. D(O 8,C 11,C 4,H 18) -122.57 0.000102 0.12 -122.45 + 85. D(O 12,C 11,C 4,H 20) -59.38 -0.000140 0.45 -58.93 + 86. D(O 12,C 11,C 4,H 19) -179.97 0.000232 -0.06 -180.02 + 87. D(O 12,C 11,C 4,H 18) 59.49 0.000760 -0.63 58.86 + 88. D(O 8,C 11,C 4,H 20) 118.56 -0.000798 1.20 119.77 + 89. D(O 8,C 11,C 4,H 19) -2.02 -0.000425 0.69 -1.33 + 90. D(C 6,O 12,C 11,O 8) 6.05 -0.000721 3.21 9.25 + 91. D(C 6,O 12,C 11,C 4) -175.90 -0.001314 4.05 -171.85 + 92. D(C 11,O 12,C 6,C 5) 77.89 -0.000017 -2.28 75.61 + 93. D(C 11,O 12,C 6,C 1) -105.78 -0.000059 -2.46 -108.24 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082393 -0.177594 0.281530 + C 0.767345 2.108380 -0.539231 + C 2.808184 0.963662 0.002521 + C 2.145614 2.111150 -0.409626 + C -3.620077 0.897061 -0.064778 + C 0.694127 -0.202071 0.154759 + C 0.053472 0.962814 -0.259551 + O 0.640648 -2.468854 0.848684 + O -1.947989 1.202712 1.650535 + O -1.315772 -1.489623 0.450808 + C 0.036168 -1.480798 0.480268 + C -2.253606 1.045567 0.497489 + O -1.313532 1.010610 -0.490523 + H -1.691289 -2.320071 0.725383 + H 2.573804 -1.074576 0.598082 + H 0.235542 2.979937 -0.861155 + H 3.874841 0.958195 0.104236 + H 2.696199 3.005317 -0.627161 + H -3.684511 -0.040674 -0.598873 + H -4.343524 0.926978 0.732711 + H -3.815857 1.690558 -0.773588 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.935152 -0.335605 0.532015 + 1 C 6.0000 0 12.011 1.450071 3.984261 -1.018999 + 2 C 6.0000 0 12.011 5.306699 1.821056 0.004763 + 3 C 6.0000 0 12.011 4.054622 3.989495 -0.774081 + 4 C 6.0000 0 12.011 -6.840954 1.695201 -0.122412 + 5 C 6.0000 0 12.011 1.311710 -0.381859 0.292452 + 6 C 6.0000 0 12.011 0.101048 1.819455 -0.490481 + 7 O 8.0000 0 15.999 1.210649 -4.665458 1.603781 + 8 O 8.0000 0 15.999 -3.681166 2.272796 3.119059 + 9 O 8.0000 0 15.999 -2.486449 -2.814979 0.851904 + 10 C 6.0000 0 12.011 0.068348 -2.798303 0.907576 + 11 C 6.0000 0 12.011 -4.258698 1.975836 0.940118 + 12 O 8.0000 0 15.999 -2.482216 1.909776 -0.926955 + 13 H 1.0000 0 1.008 -3.196072 -4.384298 1.370775 + 14 H 1.0000 0 1.008 4.863785 -2.030654 1.130211 + 15 H 1.0000 0 1.008 0.445110 5.631265 -1.627347 + 16 H 1.0000 0 1.008 7.322388 1.810726 0.196977 + 17 H 1.0000 0 1.008 5.095077 5.679227 -1.185162 + 18 H 1.0000 0 1.008 -6.962718 -0.076863 -1.131706 + 19 H 1.0000 0 1.008 -8.208070 1.751734 1.384623 + 20 H 1.0000 0 1.008 -7.210924 3.194692 -1.461869 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762007 0.000 0.000 + C 1 2 0 1.380972 60.410 0.000 + C 2 1 3 1.384352 59.987 0.000 + C 2 1 3 4.576228 101.923 186.358 + C 1 2 3 1.394257 60.885 180.131 + C 2 1 3 1.378462 59.898 179.919 + O 6 1 2 2.371223 90.724 180.260 + O 5 2 1 2.414870 51.413 66.322 + O 8 6 1 2.223686 63.032 177.429 + C 8 6 1 1.215475 31.287 180.449 + C 9 5 2 1.203167 29.175 343.757 + O 12 9 5 1.364232 121.491 178.597 + H 10 8 6 0.951865 84.910 182.193 + H 1 2 3 1.070638 178.856 188.136 + H 2 1 3 1.070542 178.572 167.378 + H 3 1 2 1.071509 119.986 180.050 + H 4 2 1 1.072381 119.594 180.159 + H 5 2 1 1.081091 103.622 308.455 + H 5 2 1 1.077153 135.506 87.943 + H 5 2 1 1.081841 84.918 201.589 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219436 0.000 0.000 + C 1 2 0 2.609660 60.410 0.000 + C 2 1 3 2.616046 59.987 0.000 + C 2 1 3 8.647818 101.923 186.358 + C 1 2 3 2.634764 60.885 180.131 + C 2 1 3 2.604915 59.898 179.919 + O 6 1 2 4.480962 90.724 180.260 + O 5 2 1 4.563443 51.413 66.322 + O 8 6 1 4.202157 63.032 177.429 + C 8 6 1 2.296915 31.287 180.449 + C 9 5 2 2.273657 29.175 343.757 + O 12 9 5 2.578024 121.491 178.597 + H 10 8 6 1.798765 84.910 182.193 + H 1 2 3 2.023212 178.856 188.136 + H 2 1 3 2.023031 178.572 167.378 + H 3 1 2 2.024859 119.986 180.050 + H 4 2 1 2.026506 119.594 180.159 + H 5 2 1 2.042966 103.622 308.455 + H 5 2 1 2.035524 135.506 87.943 + H 5 2 1 2.044382 84.918 201.589 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.947e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6661115722 0.000000000000 0.01458978 0.00047783 0.0322041 0.7000 + 1 -644.6679719390 -0.001860366785 0.01228398 0.00041308 0.0261047 0.7000 + ***Turning on DIIS*** + 2 -644.6695574253 -0.001585486290 0.03071853 0.00106102 0.0206189 0.0000 + 3 -644.6732532336 -0.003695808359 0.00725031 0.00029853 0.0071120 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -644.67573284 -0.0024796054 0.001593 0.001593 0.003112 0.000106 + *** Restarting incremental Fock matrix formation *** + 5 -644.67490597 0.0008268740 0.000626 0.001165 0.001495 0.000053 + 6 -644.67491991 -0.0000139498 0.000369 0.001717 0.001602 0.000069 + 7 -644.67492607 -0.0000061545 0.000122 0.000115 0.000545 0.000017 + 8 -644.67492698 -0.0000009075 0.000046 0.000063 0.000222 0.000007 + 9 -644.67492710 -0.0000001215 0.000018 0.000066 0.000090 0.000004 + 10 -644.67492712 -0.0000000253 0.000005 0.000012 0.000019 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -644.67492713 Eh -17542.49661 eV + Last Energy change ... -2.8965e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5589e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.674927126369 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001082799 0.001303291 0.000331861 + 2 C : -0.001933999 -0.002395531 0.000668350 + 3 C : -0.000295214 -0.000646685 -0.000044464 + 4 C : -0.000447040 -0.000498699 -0.000262279 + 5 C : 0.000379346 -0.000121001 0.000281497 + 6 C : 0.000129861 0.000167093 0.003486972 + 7 C : 0.003126497 0.002786978 -0.001045611 + 8 O : -0.001013425 0.002612385 0.004637728 + 9 O : 0.002759748 -0.001570375 -0.005337209 + 10 O : -0.002498763 -0.003815640 0.006752724 + 11 C : 0.003521186 -0.000752955 -0.013761133 + 12 C : -0.002917136 0.000620981 -0.001176363 + 13 O : 0.000109308 -0.000134050 0.007431000 + 14 H : -0.000782490 0.002838242 -0.001166206 + 15 H : -0.000138969 -0.000217258 -0.000189341 + 16 H : 0.000018783 0.000086068 0.000002853 + 17 H : -0.000019694 -0.000158830 -0.000089552 + 18 H : -0.000115001 0.000114406 0.000133639 + 19 H : 0.000131467 0.000228966 -0.000552370 + 20 H : 0.000839024 -0.000007808 0.000074277 + 21 H : 0.000229309 -0.000439579 -0.000176374 + +Norm of the cartesian gradient ... 0.021419136 +RMS gradient ... 0.002698557 +MAX gradient ... 0.013761133 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.682 sec + +One electron gradient .... 0.304 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.804 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.674927126 Eh +Current gradient norm .... 0.021419136 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989359076 +Lowest eigenvalues of augmented Hessian: + -0.001623549 0.012900164 0.013542239 0.015537311 0.019610956 +Length of the computed step .... 0.147059242 +The final length of the internal step .... 0.147059242 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0152493330 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0714883451 RMS(Int)= 1.5934152531 + Iter 1: RMS(Cart)= 0.0026108057 RMS(Int)= 0.0015142765 + Iter 2: RMS(Cart)= 0.0001841465 RMS(Int)= 0.0000493373 + Iter 3: RMS(Cart)= 0.0000148552 RMS(Int)= 0.0000087463 + Iter 4: RMS(Cart)= 0.0000010901 RMS(Int)= 0.0000003138 + Iter 5: RMS(Cart)= 0.0000000889 RMS(Int)= 0.0000000525 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change 0.00010983 0.00000500 NO + RMS gradient 0.00173732 0.00010000 NO + MAX gradient 0.00599996 0.00030000 NO + RMS step 0.01524933 0.00200000 NO + MAX step 0.06668650 0.00400000 NO + .................................................... + Max(Bonds) 0.0053 Max(Angles) 0.80 + Max(Dihed) 3.82 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3810 -0.000858 0.0007 1.3817 + 2. B(C 3,C 2) 1.3877 0.000130 -0.0002 1.3874 + 3. B(C 3,C 1) 1.3844 -0.000390 0.0003 1.3847 + 4. B(C 5,C 0) 1.3943 -0.001705 0.0011 1.3953 + 5. B(C 6,C 5) 1.3925 -0.002255 0.0015 1.3940 + 6. B(C 6,C 1) 1.3785 -0.003580 0.0026 1.3810 + 7. B(C 10,C 5) 1.4745 -0.001201 0.0013 1.4758 + 8. B(C 10,O 9) 1.3523 0.003165 -0.0013 1.3510 + 9. B(C 10,O 7) 1.2155 -0.001222 0.0005 1.2160 + 10. B(C 11,O 8) 1.2032 -0.004619 0.0020 1.2051 + 11. B(C 11,C 4) 1.4851 -0.001278 0.0019 1.4869 + 12. B(O 12,C 11) 1.3642 -0.006000 0.0053 1.3696 + 13. B(O 12,C 6) 1.3872 -0.001649 0.0028 1.3900 + 14. B(H 13,O 9) 0.9519 -0.002504 0.0027 0.9546 + 15. B(H 14,C 0) 1.0706 0.000062 -0.0003 1.0704 + 16. B(H 15,C 1) 1.0705 0.000060 -0.0002 1.0703 + 17. B(H 16,C 2) 1.0715 -0.000027 -0.0001 1.0714 + 18. B(H 17,C 3) 1.0724 0.000009 -0.0002 1.0722 + 19. B(H 18,C 4) 1.0811 0.000066 -0.0002 1.0809 + 20. B(H 19,C 4) 1.0772 -0.000509 0.0007 1.0778 + 21. B(H 20,C 4) 1.0818 -0.000248 0.0001 1.0819 + 22. A(C 5,C 0,H 14) 117.98 -0.000082 0.14 118.12 + 23. A(C 2,C 0,C 5) 121.30 -0.000270 0.00 121.30 + 24. A(C 2,C 0,H 14) 120.72 0.000352 -0.14 120.58 + 25. A(C 3,C 1,C 6) 119.89 -0.000753 0.08 119.97 + 26. A(C 6,C 1,H 15) 118.71 0.000437 0.04 118.75 + 27. A(C 3,C 1,H 15) 121.41 0.000314 -0.12 121.28 + 28. A(C 3,C 2,H 16) 120.51 0.000302 -0.04 120.48 + 29. A(C 0,C 2,H 16) 119.99 0.000046 -0.00 119.99 + 30. A(C 0,C 2,C 3) 119.50 -0.000348 0.04 119.54 + 31. A(C 1,C 3,H 17) 119.59 -0.000066 0.04 119.63 + 32. A(C 1,C 3,C 2) 120.10 -0.000114 -0.01 120.09 + 33. A(C 2,C 3,H 17) 120.31 0.000181 -0.03 120.27 + 34. A(H 18,C 4,H 20) 107.56 -0.000368 0.24 107.80 + 35. A(C 11,C 4,H 20) 109.95 0.000055 -0.03 109.93 + 36. A(H 18,C 4,H 19) 110.48 0.000488 -0.19 110.29 + 37. A(C 11,C 4,H 19) 109.57 -0.000844 0.09 109.66 + 38. A(H 19,C 4,H 20) 110.07 0.000520 -0.15 109.92 + 39. A(C 11,C 4,H 18) 109.19 0.000162 0.04 109.23 + 40. A(C 0,C 5,C 10) 116.07 0.000879 -0.09 115.98 + 41. A(C 0,C 5,C 6) 118.06 -0.000096 0.03 118.10 + 42. A(C 6,C 5,C 10) 125.87 -0.000783 0.06 125.92 + 43. A(C 5,C 6,O 12) 122.12 -0.002801 0.30 122.43 + 44. A(C 1,C 6,O 12) 116.61 0.001206 -0.13 116.48 + 45. A(C 1,C 6,C 5) 121.15 0.001581 -0.16 120.99 + 46. A(C 10,O 9,H 13) 113.19 0.003474 -0.80 112.39 + 47. A(O 7,C 10,O 9) 119.90 -0.001137 0.05 119.95 + 48. A(C 5,C 10,O 9) 116.55 0.001671 -0.17 116.37 + 49. A(C 5,C 10,O 7) 123.37 -0.001078 0.12 123.49 + 50. A(C 4,C 11,O 12) 110.93 0.001707 -0.18 110.75 + 51. A(C 4,C 11,O 8) 127.56 0.003696 -0.48 127.08 + 52. A(O 8,C 11,O 12) 121.49 -0.005386 0.65 122.14 + 53. A(C 6,O 12,C 11) 124.01 0.002194 -0.58 123.43 + 54. D(C 3,C 2,C 0,H 14) 179.82 0.000154 -0.20 179.62 + 55. D(H 16,C 2,C 0,C 5) -179.82 0.000099 -0.06 -179.88 + 56. D(H 16,C 2,C 0,H 14) -0.14 0.000023 -0.05 -0.19 + 57. D(C 3,C 2,C 0,C 5) 0.14 0.000230 -0.21 -0.08 + 58. D(H 17,C 3,C 1,C 6) -179.92 -0.000107 0.17 -179.75 + 59. D(C 1,C 3,C 2,H 16) 179.95 -0.000061 0.06 180.01 + 60. D(C 2,C 3,C 1,C 6) -0.07 -0.000091 0.19 0.12 + 61. D(H 17,C 3,C 2,H 16) -0.21 -0.000045 0.08 -0.12 + 62. D(H 17,C 3,C 2,C 0) 179.84 -0.000176 0.24 180.07 + 63. D(C 2,C 3,C 1,H 15) -179.63 0.000203 -0.21 -179.84 + 64. D(H 17,C 3,C 1,H 15) 0.52 0.000186 -0.23 0.29 + 65. D(C 1,C 3,C 2,C 0) -0.01 -0.000192 0.21 0.21 + 66. D(C 6,C 5,C 0,H 14) -179.87 0.000088 -0.20 -180.07 + 67. D(C 10,C 5,C 0,C 2) 179.91 0.000434 -0.73 179.18 + 68. D(C 6,C 5,C 0,C 2) -0.18 0.000015 -0.19 -0.37 + 69. D(C 10,C 5,C 0,H 14) 0.23 0.000506 -0.74 -0.51 + 70. D(O 12,C 6,C 5,C 10) -4.03 -0.000945 1.56 -2.47 + 71. D(C 1,C 6,C 5,C 10) 179.99 -0.000766 1.19 181.18 + 72. D(C 1,C 6,C 5,C 0) 0.10 -0.000304 0.59 0.69 + 73. D(O 12,C 6,C 1,H 15) 3.41 0.000385 -0.57 2.84 + 74. D(O 12,C 6,C 1,C 3) -176.16 0.000672 -0.96 -177.13 + 75. D(O 12,C 6,C 5,C 0) 176.07 -0.000483 0.97 177.04 + 76. D(C 5,C 6,C 1,H 15) 179.60 0.000059 -0.20 179.39 + 77. D(C 5,C 6,C 1,C 3) 0.03 0.000345 -0.60 -0.58 + 78. D(O 7,C 10,O 9,H 13) -0.85 -0.003669 2.25 1.40 + 79. D(C 5,C 10,O 9,H 13) -176.08 0.003390 -2.21 -178.29 + 80. D(O 9,C 10,C 5,C 6) -4.35 -0.003838 3.24 -1.11 + 81. D(O 9,C 10,C 5,C 0) 175.55 -0.004293 3.82 179.37 + 82. D(O 7,C 10,C 5,C 6) -179.40 0.003486 -1.44 -180.83 + 83. D(O 7,C 10,C 5,C 0) 0.50 0.003031 -0.85 -0.35 + 84. D(O 8,C 11,C 4,H 18) -122.44 0.000158 0.03 -122.41 + 85. D(O 12,C 11,C 4,H 20) -58.94 -0.000310 0.21 -58.73 + 86. D(O 12,C 11,C 4,H 19) 179.96 -0.000450 0.36 180.32 + 87. D(O 12,C 11,C 4,H 18) 58.85 -0.000628 0.51 59.35 + 88. D(O 8,C 11,C 4,H 20) 119.78 0.000477 -0.27 119.51 + 89. D(O 8,C 11,C 4,H 19) -1.32 0.000336 -0.12 -1.44 + 90. D(C 6,O 12,C 11,O 8) 9.30 -0.001162 0.82 10.12 + 91. D(C 6,O 12,C 11,C 4) -171.89 -0.000303 0.32 -171.58 + 92. D(C 11,O 12,C 6,C 5) 75.61 -0.002039 3.04 78.65 + 93. D(C 11,O 12,C 6,C 1) -108.24 -0.002186 3.40 -104.84 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.083429 -0.175166 0.308573 + C 0.759097 2.090432 -0.555700 + C 2.802542 0.970343 0.026217 + C 2.135979 2.106404 -0.409718 + C -3.626906 0.916507 -0.033657 + C 0.695958 -0.213741 0.165661 + C 0.047788 0.942960 -0.264785 + O 0.659816 -2.490386 0.840690 + O -1.943830 1.341153 1.643034 + O -1.295504 -1.546009 0.359134 + C 0.049194 -1.502078 0.481498 + C -2.252346 1.097226 0.503869 + O -1.322208 0.987716 -0.495417 + H -1.655066 -2.396313 0.601775 + H 2.581294 -1.062828 0.640107 + H 0.225842 2.955049 -0.892915 + H 3.867725 0.975932 0.141456 + H 2.682463 3.001397 -0.633273 + H -3.704222 -0.059101 -0.492569 + H -4.344094 1.011627 0.765270 + H -3.824772 1.657555 -0.796730 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.937110 -0.331016 0.583118 + 1 C 6.0000 0 12.011 1.434486 3.950345 -1.050121 + 2 C 6.0000 0 12.011 5.296037 1.833682 0.049542 + 3 C 6.0000 0 12.011 4.036416 3.980528 -0.774255 + 4 C 6.0000 0 12.011 -6.853860 1.731947 -0.063603 + 5 C 6.0000 0 12.011 1.315170 -0.403912 0.313055 + 6 C 6.0000 0 12.011 0.090306 1.781936 -0.500370 + 7 O 8.0000 0 15.999 1.246871 -4.706147 1.588673 + 8 O 8.0000 0 15.999 -3.673306 2.534411 3.104883 + 9 O 8.0000 0 15.999 -2.448147 -2.921534 0.678665 + 10 C 6.0000 0 12.011 0.092963 -2.838517 0.909899 + 11 C 6.0000 0 12.011 -4.256317 2.073456 0.952175 + 12 O 8.0000 0 15.999 -2.498610 1.866514 -0.936202 + 13 H 1.0000 0 1.008 -3.127621 -4.528376 1.137190 + 14 H 1.0000 0 1.008 4.877938 -2.008453 1.209627 + 15 H 1.0000 0 1.008 0.426780 5.584234 -1.687364 + 16 H 1.0000 0 1.008 7.308942 1.844245 0.267313 + 17 H 1.0000 0 1.008 5.069120 5.671818 -1.196713 + 18 H 1.0000 0 1.008 -6.999966 -0.111684 -0.930820 + 19 H 1.0000 0 1.008 -8.209149 1.911698 1.446150 + 20 H 1.0000 0 1.008 -7.227771 3.132325 -1.505601 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762926 0.000 0.000 + C 1 2 0 1.381680 60.377 0.000 + C 2 1 3 1.384691 59.991 0.103 + C 2 1 3 4.570302 102.336 187.798 + C 1 2 3 1.395345 60.923 180.028 + C 2 1 3 1.381045 59.978 180.321 + O 6 1 2 2.374885 90.718 179.070 + O 5 2 1 2.413372 50.572 68.901 + O 8 6 1 2.224189 62.923 179.511 + C 8 6 1 1.215989 31.190 179.692 + C 9 5 2 1.205146 29.441 343.166 + O 12 9 5 1.369570 122.141 178.047 + H 10 8 6 0.954556 84.139 181.492 + H 1 2 3 1.070387 179.012 194.119 + H 2 1 3 1.070344 178.705 170.338 + H 3 1 2 1.071413 119.986 180.093 + H 4 2 1 1.072209 119.634 180.030 + H 5 2 1 1.080920 104.595 311.534 + H 5 2 1 1.077817 134.473 90.803 + H 5 2 1 1.081935 85.355 204.331 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.221173 0.000 0.000 + C 1 2 0 2.610997 60.377 0.000 + C 2 1 3 2.616687 59.991 0.103 + C 2 1 3 8.636619 102.336 187.798 + C 1 2 3 2.636820 60.923 180.028 + C 2 1 3 2.609798 59.978 180.321 + O 6 1 2 4.487882 90.718 179.070 + O 5 2 1 4.560612 50.572 68.901 + O 8 6 1 4.203108 62.923 179.511 + C 8 6 1 2.297886 31.190 179.692 + C 9 5 2 2.277396 29.441 343.166 + O 12 9 5 2.588113 122.141 178.047 + H 10 8 6 1.803849 84.139 181.492 + H 1 2 3 2.022738 179.012 194.119 + H 2 1 3 2.022658 178.705 170.338 + H 3 1 2 2.024678 119.986 180.093 + H 4 2 1 2.026181 119.634 180.030 + H 5 2 1 2.042642 104.595 311.534 + H 5 2 1 2.036780 134.473 90.803 + H 5 2 1 2.044561 85.355 204.331 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.959e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6647772815 0.000000000000 0.00777498 0.00031737 0.0607445 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.66703058 -0.0022532975 0.002874 0.002874 0.024586 0.000942 + *** Restarting incremental Fock matrix formation *** + 2 -644.67442396 -0.0073933835 0.004032 0.005003 0.009970 0.000324 + 3 -644.67533298 -0.0009090204 0.001827 0.004033 0.006412 0.000222 + 4 -644.67549870 -0.0001657146 0.000398 0.000738 0.001099 0.000059 + 5 -644.67550709 -0.0000083917 0.000278 0.000353 0.000483 0.000024 + 6 -644.67551148 -0.0000043945 0.000108 0.000371 0.000384 0.000016 + 7 -644.67551219 -0.0000007023 0.000032 0.000119 0.000129 0.000005 + 8 -644.67551225 -0.0000000605 0.000012 0.000040 0.000045 0.000002 + 9 -644.67551226 -0.0000000177 0.000008 0.000018 0.000027 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -644.67551227 Eh -17542.51253 eV + Last Energy change ... -2.3097e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1074e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 54 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675512266459 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000705467 -0.000187544 0.000369870 + 2 C : -0.001441177 -0.000719119 -0.000502210 + 3 C : 0.000096314 0.000166188 -0.000015086 + 4 C : 0.000230175 -0.000136341 0.000043857 + 5 C : 0.000253431 0.000020850 -0.000229376 + 6 C : 0.000660622 -0.000221482 0.000817801 + 7 C : 0.001598146 0.000416158 -0.000066828 + 8 O : -0.000270305 0.000219656 0.000508810 + 9 O : 0.000292659 0.001020241 -0.000730040 + 10 O : -0.000504341 -0.002052062 -0.000146715 + 11 C : 0.001248991 0.000660202 -0.001857534 + 12 C : -0.001334137 -0.000166184 0.000507984 + 13 O : -0.000027312 0.000690547 0.001151623 + 14 H : -0.000455506 0.000316202 0.000099963 + 15 H : 0.000130810 0.000175533 -0.000121864 + 16 H : 0.000284537 0.000072660 0.000050367 + 17 H : -0.000104246 -0.000073639 -0.000123122 + 18 H : -0.000069621 -0.000059914 0.000126944 + 19 H : -0.000063432 0.000032722 -0.000064562 + 20 H : 0.000176591 -0.000082906 0.000075913 + 21 H : 0.000003269 -0.000091770 0.000104204 + +Norm of the cartesian gradient ... 0.004906069 +RMS gradient ... 0.000618107 +MAX gradient ... 0.002052062 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.602 sec + +One electron gradient .... 0.304 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.723 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675512266 Eh +Current gradient norm .... 0.004906069 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.991394309 +Lowest eigenvalues of augmented Hessian: + -0.000534920 0.012896640 0.013793763 0.015507058 0.019527439 +Length of the computed step .... 0.132045951 +The final length of the internal step .... 0.132045951 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0136925273 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0555024425 RMS(Int)= 1.5927658238 + Iter 1: RMS(Cart)= 0.0021671883 RMS(Int)= 0.0013609073 + Iter 2: RMS(Cart)= 0.0001503593 RMS(Int)= 0.0000444560 + Iter 3: RMS(Cart)= 0.0000110989 RMS(Int)= 0.0000073230 + Iter 4: RMS(Cart)= 0.0000008417 RMS(Int)= 0.0000003307 + Iter 5: RMS(Cart)= 0.0000000610 RMS(Int)= 0.0000000440 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00058514 0.00000500 NO + RMS gradient 0.00064037 0.00010000 NO + MAX gradient 0.00207583 0.00030000 NO + RMS step 0.01369253 0.00200000 NO + MAX step 0.05760582 0.00400000 NO + .................................................... + Max(Bonds) 0.0025 Max(Angles) 0.77 + Max(Dihed) 3.30 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3817 -0.000100 0.0006 1.3823 + 2. B(C 3,C 2) 1.3874 -0.000336 0.0002 1.3876 + 3. B(C 3,C 1) 1.3847 0.000041 0.0003 1.3849 + 4. B(C 5,C 0) 1.3953 -0.000437 0.0007 1.3961 + 5. B(C 6,C 5) 1.3940 0.001067 -0.0003 1.3937 + 6. B(C 6,C 1) 1.3810 -0.000953 0.0019 1.3829 + 7. B(C 10,C 5) 1.4758 0.000440 0.0002 1.4760 + 8. B(C 10,O 9) 1.3510 0.001016 -0.0009 1.3501 + 9. B(C 10,O 7) 1.2160 -0.000164 0.0003 1.2163 + 10. B(C 11,O 8) 1.2051 -0.000409 0.0010 1.2061 + 11. B(C 11,C 4) 1.4869 -0.000286 0.0015 1.4885 + 12. B(O 12,C 11) 1.3696 0.000269 0.0025 1.3720 + 13. B(O 12,C 6) 1.3900 0.000600 0.0015 1.3915 + 14. B(H 13,O 9) 0.9546 -0.000085 0.0016 0.9562 + 15. B(H 14,C 0) 1.0704 -0.000122 0.0003 1.0706 + 16. B(H 15,C 1) 1.0703 -0.000099 0.0002 1.0706 + 17. B(H 16,C 2) 1.0714 -0.000117 0.0003 1.0717 + 18. B(H 17,C 3) 1.0722 -0.000112 0.0002 1.0724 + 19. B(H 18,C 4) 1.0809 0.000003 0.0000 1.0810 + 20. B(H 19,C 4) 1.0778 -0.000069 0.0006 1.0784 + 21. B(H 20,C 4) 1.0819 -0.000137 0.0003 1.0822 + 22. A(C 5,C 0,H 14) 118.12 0.000098 0.14 118.26 + 23. A(C 2,C 0,C 5) 121.30 0.000218 -0.05 121.25 + 24. A(C 2,C 0,H 14) 120.58 -0.000318 -0.09 120.49 + 25. A(C 3,C 1,C 6) 119.97 -0.000007 0.03 120.00 + 26. A(C 6,C 1,H 15) 118.75 0.000285 0.05 118.80 + 27. A(C 3,C 1,H 15) 121.29 -0.000278 -0.08 121.20 + 28. A(C 3,C 2,H 16) 120.47 0.000035 -0.03 120.44 + 29. A(C 0,C 2,H 16) 119.99 -0.000038 -0.00 119.98 + 30. A(C 0,C 2,C 3) 119.54 0.000003 0.03 119.57 + 31. A(C 1,C 3,H 17) 119.63 -0.000026 0.04 119.67 + 32. A(C 1,C 3,C 2) 120.09 0.000050 -0.01 120.08 + 33. A(C 2,C 3,H 17) 120.27 -0.000024 -0.02 120.25 + 34. A(H 18,C 4,H 20) 107.80 -0.000055 0.23 108.03 + 35. A(C 11,C 4,H 20) 109.92 0.000063 -0.02 109.90 + 36. A(H 18,C 4,H 19) 110.29 0.000022 -0.15 110.14 + 37. A(C 11,C 4,H 19) 109.66 -0.000277 0.06 109.72 + 38. A(H 19,C 4,H 20) 109.92 0.000103 -0.13 109.78 + 39. A(C 11,C 4,H 18) 109.23 0.000151 0.02 109.25 + 40. A(C 0,C 5,C 10) 115.98 -0.001311 0.15 116.12 + 41. A(C 0,C 5,C 6) 118.10 -0.000448 0.08 118.18 + 42. A(C 6,C 5,C 10) 125.92 0.001757 -0.23 125.69 + 43. A(C 5,C 6,O 12) 122.43 0.001289 -0.05 122.37 + 44. A(C 1,C 6,O 12) 116.48 -0.001465 0.13 116.62 + 45. A(C 1,C 6,C 5) 121.00 0.000179 -0.08 120.92 + 46. A(C 10,O 9,H 13) 112.39 0.000910 -0.77 111.61 + 47. A(O 7,C 10,O 9) 120.01 -0.001212 0.14 120.15 + 48. A(C 5,C 10,O 9) 116.44 0.002076 -0.30 116.14 + 49. A(C 5,C 10,O 7) 123.55 -0.000865 0.20 123.75 + 50. A(C 4,C 11,O 12) 110.75 0.000182 -0.11 110.64 + 51. A(C 4,C 11,O 8) 127.08 0.000469 -0.32 126.76 + 52. A(O 8,C 11,O 12) 122.14 -0.000661 0.44 122.58 + 53. A(C 6,O 12,C 11) 123.43 0.001172 -0.73 122.70 + 54. D(C 3,C 2,C 0,H 14) 179.62 -0.000327 0.60 180.21 + 55. D(H 16,C 2,C 0,C 5) -179.88 0.000168 -0.34 -180.22 + 56. D(H 16,C 2,C 0,H 14) -0.19 -0.000151 0.29 0.11 + 57. D(C 3,C 2,C 0,C 5) -0.07 -0.000008 -0.03 -0.11 + 58. D(H 17,C 3,C 1,C 6) -179.75 0.000173 -0.26 -180.01 + 59. D(C 1,C 3,C 2,H 16) -179.99 -0.000050 0.15 -179.84 + 60. D(C 2,C 3,C 1,C 6) 0.11 0.000066 -0.07 0.04 + 61. D(H 17,C 3,C 2,H 16) -0.13 -0.000157 0.34 0.21 + 62. D(H 17,C 3,C 2,C 0) -179.93 0.000019 0.04 -179.89 + 63. D(C 2,C 3,C 1,H 15) -179.85 -0.000226 0.32 -179.53 + 64. D(H 17,C 3,C 1,H 15) 0.29 -0.000119 0.13 0.42 + 65. D(C 1,C 3,C 2,C 0) 0.21 0.000126 -0.15 0.05 + 66. D(C 6,C 5,C 0,H 14) 179.93 0.000023 -0.20 179.73 + 67. D(C 10,C 5,C 0,C 2) 179.19 -0.000688 1.24 180.43 + 68. D(C 6,C 5,C 0,C 2) -0.37 -0.000290 0.43 0.07 + 69. D(C 10,C 5,C 0,H 14) -0.51 -0.000376 0.60 0.09 + 70. D(O 12,C 6,C 5,C 10) -2.47 0.000945 -1.48 -3.95 + 71. D(C 1,C 6,C 5,C 10) -178.81 0.000944 -1.54 -180.36 + 72. D(C 1,C 6,C 5,C 0) 0.69 0.000485 -0.66 0.03 + 73. D(O 12,C 6,C 1,H 15) 2.84 -0.000189 0.04 2.87 + 74. D(O 12,C 6,C 1,C 3) -177.13 -0.000473 0.44 -176.69 + 75. D(O 12,C 6,C 5,C 0) 177.04 0.000486 -0.60 176.44 + 76. D(C 5,C 6,C 1,H 15) 179.39 -0.000095 0.09 179.48 + 77. D(C 5,C 6,C 1,C 3) -0.57 -0.000380 0.49 -0.08 + 78. D(O 7,C 10,O 9,H 13) 1.41 0.000131 0.63 2.05 + 79. D(C 5,C 10,O 9,H 13) -178.30 0.000264 -1.43 -179.73 + 80. D(O 9,C 10,C 5,C 6) -1.12 0.000249 0.16 -0.97 + 81. D(O 9,C 10,C 5,C 0) 179.36 0.000696 -0.71 178.65 + 82. D(O 7,C 10,C 5,C 6) 179.17 0.000387 -1.97 177.21 + 83. D(O 7,C 10,C 5,C 0) -0.34 0.000834 -2.83 -3.17 + 84. D(O 8,C 11,C 4,H 18) -122.41 -0.000223 0.85 -121.56 + 85. D(O 12,C 11,C 4,H 20) -58.73 0.000127 -0.50 -59.23 + 86. D(O 12,C 11,C 4,H 19) -179.68 0.000137 -0.36 -180.03 + 87. D(O 12,C 11,C 4,H 18) 59.36 0.000188 -0.22 59.13 + 88. D(O 8,C 11,C 4,H 20) 119.50 -0.000283 0.58 120.08 + 89. D(O 8,C 11,C 4,H 19) -1.44 -0.000274 0.72 -0.73 + 90. D(C 6,O 12,C 11,O 8) 10.10 0.001327 -3.30 6.80 + 91. D(C 6,O 12,C 11,C 4) -171.56 0.000963 -2.17 -173.74 + 92. D(C 11,O 12,C 6,C 5) 78.66 0.001838 -2.66 76.00 + 93. D(C 11,O 12,C 6,C 1) -104.85 0.001889 -2.60 -107.45 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.085720 -0.170991 0.305303 + C 0.762018 2.094104 -0.564483 + C 2.805381 0.973739 0.018175 + C 2.139210 2.109839 -0.418955 + C -3.627655 0.924349 -0.047293 + C 0.697051 -0.207471 0.166342 + C 0.049027 0.945479 -0.273231 + O 0.648082 -2.484788 0.846701 + O -1.939275 1.186470 1.655725 + O -1.303008 -1.510618 0.405411 + C 0.042556 -1.484178 0.512879 + C -2.248020 1.043889 0.498511 + O -1.321365 0.985062 -0.511610 + H -1.659060 -2.364041 0.648589 + H 2.584341 -1.054704 0.646910 + H 0.230637 2.957837 -0.907620 + H 3.870640 0.980188 0.135351 + H 2.686906 3.003352 -0.646488 + H -3.722168 -0.014594 -0.574479 + H -4.343014 0.971493 0.758314 + H -3.815823 1.724263 -0.751531 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.941440 -0.323127 0.576939 + 1 C 6.0000 0 12.011 1.440005 3.957283 -1.066718 + 2 C 6.0000 0 12.011 5.301401 1.840101 0.034345 + 3 C 6.0000 0 12.011 4.042522 3.987018 -0.791710 + 4 C 6.0000 0 12.011 -6.855274 1.746767 -0.089371 + 5 C 6.0000 0 12.011 1.317236 -0.392063 0.314342 + 6 C 6.0000 0 12.011 0.092648 1.786696 -0.516332 + 7 O 8.0000 0 15.999 1.224697 -4.695569 1.600033 + 8 O 8.0000 0 15.999 -3.664699 2.242103 3.128866 + 9 O 8.0000 0 15.999 -2.462329 -2.854654 0.766115 + 10 C 6.0000 0 12.011 0.080420 -2.804689 0.969201 + 11 C 6.0000 0 12.011 -4.248143 1.972665 0.942049 + 12 O 8.0000 0 15.999 -2.497017 1.861498 -0.966802 + 13 H 1.0000 0 1.008 -3.135169 -4.467390 1.225656 + 14 H 1.0000 0 1.008 4.883696 -1.993101 1.222484 + 15 H 1.0000 0 1.008 0.435840 5.589502 -1.715153 + 16 H 1.0000 0 1.008 7.314449 1.852287 0.255775 + 17 H 1.0000 0 1.008 5.077517 5.675513 -1.221685 + 18 H 1.0000 0 1.008 -7.033878 -0.027580 -1.085608 + 19 H 1.0000 0 1.008 -8.207107 1.835856 1.433006 + 20 H 1.0000 0 1.008 -7.210861 3.258385 -1.420188 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.763942 0.000 0.000 + C 1 2 0 1.382303 60.350 0.000 + C 2 1 3 1.384950 60.001 0.028 + C 2 1 3 4.572203 102.388 187.618 + C 1 2 3 1.396081 60.903 179.919 + C 2 1 3 1.382940 59.998 180.097 + O 6 1 2 2.377280 90.976 178.986 + O 5 2 1 2.412385 51.692 64.056 + O 8 6 1 2.224972 62.734 178.270 + C 8 6 1 1.216273 31.087 177.147 + C 9 5 2 1.206150 29.622 343.246 + O 12 9 5 1.372040 122.584 179.265 + H 10 8 6 0.956159 83.414 180.803 + H 1 2 3 1.070638 179.135 165.676 + H 2 1 3 1.070581 178.719 160.229 + H 3 1 2 1.071704 119.984 179.866 + H 4 2 1 1.072431 119.671 179.919 + H 5 2 1 1.080959 104.537 307.104 + H 5 2 1 1.078408 135.250 87.172 + H 5 2 1 1.082230 84.504 199.873 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.223093 0.000 0.000 + C 1 2 0 2.612175 60.350 0.000 + C 2 1 3 2.617176 60.001 0.028 + C 2 1 3 8.640211 102.388 187.618 + C 1 2 3 2.638211 60.903 179.919 + C 2 1 3 2.613378 59.998 180.097 + O 6 1 2 4.492408 90.976 178.986 + O 5 2 1 4.558748 51.692 64.056 + O 8 6 1 4.204587 62.734 178.270 + C 8 6 1 2.298423 31.087 177.147 + C 9 5 2 2.279293 29.622 343.246 + O 12 9 5 2.592780 122.584 179.265 + H 10 8 6 1.806879 83.414 180.803 + H 1 2 3 2.023212 179.135 165.676 + H 2 1 3 2.023104 178.719 160.229 + H 3 1 2 2.025227 119.984 179.866 + H 4 2 1 2.026601 119.671 179.919 + H 5 2 1 2.042717 104.537 307.104 + H 5 2 1 2.037896 135.250 87.172 + H 5 2 1 2.045118 84.504 199.873 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.988e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6666564322 0.000000000000 0.00921231 0.00025679 0.0656737 0.7000 + 1 -644.6685148477 -0.001858415468 0.00860776 0.00023367 0.0543515 0.7000 + ***Turning on DIIS*** + 2 -644.6701056039 -0.001590756171 0.02358608 0.00062696 0.0438752 0.0000 + 3 -644.6807394681 -0.010633864273 0.01059071 0.00024366 0.0153382 0.0000 + 4 -644.6740712618 0.006668206379 0.00302540 0.00008470 0.0036892 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -644.67682120 -0.0027499420 0.001345 0.001345 0.001410 0.000044 + *** Restarting incremental Fock matrix formation *** + 6 -644.67550980 0.0013114071 0.000414 0.000548 0.000502 0.000017 + 7 -644.67551242 -0.0000026213 0.000208 0.000716 0.000738 0.000023 + 8 -644.67551347 -0.0000010514 0.000058 0.000090 0.000136 0.000006 + 9 -644.67551360 -0.0000001292 0.000011 0.000022 0.000028 0.000001 + 10 -644.67551361 -0.0000000073 0.000007 0.000016 0.000019 0.000001 + 11 -644.67551361 -0.0000000012 0.000003 0.000009 0.000010 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -644.67551361 Eh -17542.51257 eV + Last Energy change ... 3.3037e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3487e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 1 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675513606594 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000284992 -0.001105209 -0.000412972 + 2 C : -0.000257104 0.000477541 0.000463257 + 3 C : 0.000193591 0.000530173 -0.000057596 + 4 C : 0.000488977 0.000355140 0.000138265 + 5 C : -0.000125771 -0.000904761 -0.000529798 + 6 C : -0.000413814 -0.000408249 -0.001864897 + 7 C : 0.000472754 0.000290546 0.000397896 + 8 O : 0.000214529 -0.001093164 -0.001595991 + 9 O : -0.000364166 -0.001168356 0.002915170 + 10 O : -0.000636951 0.002808054 -0.001452979 + 11 C : -0.000595294 0.000898699 0.005062114 + 12 C : 0.000733548 0.002355655 -0.001075317 + 13 O : -0.000697455 -0.002311420 -0.003091464 + 14 H : 0.000667291 -0.001499351 0.000290192 + 15 H : 0.000464752 0.000282555 0.000157750 + 16 H : 0.000415309 0.000241417 -0.000052108 + 17 H : 0.000077653 0.000038312 0.000098416 + 18 H : 0.000139705 -0.000022523 -0.000102606 + 19 H : -0.000180685 -0.000071612 0.000260345 + 20 H : -0.000381790 -0.000085642 0.000142156 + 21 H : 0.000069914 0.000392195 0.000310166 + +Norm of the cartesian gradient ... 0.009252106 +RMS gradient ... 0.001165656 +MAX gradient ... 0.005062114 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.845 sec + +One electron gradient .... 0.305 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.954 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675513607 Eh +Current gradient norm .... 0.009252106 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996975950 +Lowest eigenvalues of augmented Hessian: + -0.000377009 0.012844054 0.013814378 0.015982263 0.020608822 +Length of the computed step .... 0.077946424 +The final length of the internal step .... 0.077946424 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0080826676 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0212411191 RMS(Int)= 1.4544642021 + Iter 1: RMS(Cart)= 0.0003375843 RMS(Int)= 0.0002372840 + Iter 2: RMS(Cart)= 0.0000093629 RMS(Int)= 0.0000060542 + Iter 3: RMS(Cart)= 0.0000003491 RMS(Int)= 0.0000002671 + Iter 4: RMS(Cart)= 0.0000000117 RMS(Int)= 0.0000000098 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000134 0.00000500 YES + RMS gradient 0.00079998 0.00010000 NO + MAX gradient 0.00256555 0.00030000 NO + RMS step 0.00808267 0.00200000 NO + MAX step 0.03735464 0.00400000 NO + .................................................... + Max(Bonds) 0.0021 Max(Angles) 0.55 + Max(Dihed) 2.14 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3823 0.000776 -0.0006 1.3817 + 2. B(C 3,C 2) 1.3877 0.000152 -0.0000 1.3876 + 3. B(C 3,C 1) 1.3849 0.000613 -0.0004 1.3845 + 4. B(C 5,C 0) 1.3961 0.000443 -0.0003 1.3958 + 5. B(C 6,C 5) 1.3937 -0.000603 0.0000 1.3938 + 6. B(C 6,C 1) 1.3829 0.001013 -0.0009 1.3820 + 7. B(C 10,C 5) 1.4760 -0.000268 -0.0002 1.4758 + 8. B(C 10,O 9) 1.3501 0.000037 -0.0002 1.3499 + 9. B(C 10,O 7) 1.2163 0.000568 -0.0002 1.2160 + 10. B(C 11,O 8) 1.2061 0.002566 -0.0010 1.2052 + 11. B(C 11,C 4) 1.4885 0.000560 -0.0010 1.4875 + 12. B(O 12,C 11) 1.3720 0.001679 -0.0021 1.3699 + 13. B(O 12,C 6) 1.3915 0.001064 -0.0018 1.3897 + 14. B(H 13,O 9) 0.9562 0.001164 -0.0014 0.9548 + 15. B(H 14,C 0) 1.0706 0.000034 -0.0001 1.0706 + 16. B(H 15,C 1) 1.0706 0.000005 -0.0001 1.0705 + 17. B(H 16,C 2) 1.0717 0.000088 -0.0001 1.0716 + 18. B(H 17,C 3) 1.0724 0.000074 -0.0001 1.0723 + 19. B(H 18,C 4) 1.0810 -0.000049 0.0000 1.0810 + 20. B(H 19,C 4) 1.0784 0.000356 -0.0005 1.0779 + 21. B(H 20,C 4) 1.0822 0.000076 -0.0001 1.0821 + 22. A(C 5,C 0,H 14) 118.26 0.000717 -0.16 118.10 + 23. A(C 2,C 0,C 5) 121.25 -0.000355 0.04 121.29 + 24. A(C 2,C 0,H 14) 120.49 -0.000365 0.12 120.61 + 25. A(C 3,C 1,C 6) 120.00 -0.000229 0.00 120.00 + 26. A(C 6,C 1,H 15) 118.80 0.000603 -0.11 118.68 + 27. A(C 3,C 1,H 15) 121.20 -0.000376 0.11 121.31 + 28. A(C 3,C 2,H 16) 120.44 -0.000108 0.02 120.47 + 29. A(C 0,C 2,H 16) 119.98 -0.000090 0.01 120.00 + 30. A(C 0,C 2,C 3) 119.57 0.000197 -0.03 119.54 + 31. A(C 1,C 3,H 17) 119.67 0.000137 -0.03 119.64 + 32. A(C 1,C 3,C 2) 120.08 -0.000062 0.01 120.09 + 33. A(C 2,C 3,H 17) 120.25 -0.000075 0.02 120.27 + 34. A(H 18,C 4,H 20) 108.03 0.000326 -0.19 107.83 + 35. A(C 11,C 4,H 20) 109.90 -0.000404 0.04 109.94 + 36. A(H 18,C 4,H 19) 110.14 -0.000272 0.12 110.26 + 37. A(C 11,C 4,H 19) 109.72 0.000221 -0.01 109.71 + 38. A(H 19,C 4,H 20) 109.78 -0.000097 0.09 109.88 + 39. A(C 11,C 4,H 18) 109.25 0.000225 -0.06 109.19 + 40. A(C 0,C 5,C 10) 116.12 0.001437 -0.09 116.04 + 41. A(C 0,C 5,C 6) 118.18 0.000345 -0.04 118.14 + 42. A(C 6,C 5,C 10) 125.69 -0.001785 0.12 125.82 + 43. A(C 5,C 6,O 12) 122.37 -0.001901 0.07 122.45 + 44. A(C 1,C 6,O 12) 116.62 0.001796 -0.09 116.52 + 45. A(C 1,C 6,C 5) 120.92 0.000104 0.02 120.93 + 46. A(C 10,O 9,H 13) 111.61 -0.002113 0.55 112.16 + 47. A(O 7,C 10,O 9) 120.13 0.000476 -0.01 120.12 + 48. A(C 5,C 10,O 9) 116.12 -0.001474 0.10 116.22 + 49. A(C 5,C 10,O 7) 123.73 0.000946 -0.11 123.63 + 50. A(C 4,C 11,O 12) 110.65 -0.000298 0.05 110.70 + 51. A(C 4,C 11,O 8) 126.77 -0.001134 0.21 126.97 + 52. A(O 8,C 11,O 12) 122.58 0.001442 -0.28 122.30 + 53. A(C 6,O 12,C 11) 122.70 -0.001626 0.47 123.17 + 54. D(C 3,C 2,C 0,H 14) -179.78 0.000370 -0.35 -180.13 + 55. D(H 16,C 2,C 0,C 5) 179.78 -0.000201 0.18 179.97 + 56. D(H 16,C 2,C 0,H 14) 0.11 0.000214 -0.21 -0.09 + 57. D(C 3,C 2,C 0,C 5) -0.11 -0.000045 0.04 -0.07 + 58. D(H 17,C 3,C 1,C 6) 179.99 -0.000131 0.09 180.08 + 59. D(C 1,C 3,C 2,H 16) -179.84 0.000025 -0.04 -179.88 + 60. D(C 2,C 3,C 1,C 6) 0.04 0.000002 -0.03 0.01 + 61. D(H 17,C 3,C 2,H 16) 0.22 0.000157 -0.16 0.05 + 62. D(H 17,C 3,C 2,C 0) -179.89 0.000001 -0.02 -179.91 + 63. D(C 2,C 3,C 1,H 15) -179.52 0.000213 -0.16 -179.68 + 64. D(H 17,C 3,C 1,H 15) 0.43 0.000081 -0.04 0.38 + 65. D(C 1,C 3,C 2,C 0) 0.06 -0.000132 0.10 0.15 + 66. D(C 6,C 5,C 0,H 14) 179.74 -0.000066 0.14 179.88 + 67. D(C 10,C 5,C 0,C 2) -179.58 0.000738 -0.67 -180.25 + 68. D(C 6,C 5,C 0,C 2) 0.07 0.000343 -0.25 -0.18 + 69. D(C 10,C 5,C 0,H 14) 0.10 0.000329 -0.29 -0.19 + 70. D(O 12,C 6,C 5,C 10) -3.95 -0.000841 0.73 -3.23 + 71. D(C 1,C 6,C 5,C 10) 179.64 -0.000897 0.79 180.43 + 72. D(C 1,C 6,C 5,C 0) 0.03 -0.000475 0.32 0.35 + 73. D(O 12,C 6,C 1,H 15) 2.88 0.000169 0.00 2.88 + 74. D(O 12,C 6,C 1,C 3) -176.69 0.000380 -0.13 -176.82 + 75. D(O 12,C 6,C 5,C 0) 176.44 -0.000418 0.25 176.69 + 76. D(C 5,C 6,C 1,H 15) 179.49 0.000098 -0.05 179.43 + 77. D(C 5,C 6,C 1,C 3) -0.09 0.000309 -0.19 -0.27 + 78. D(O 7,C 10,O 9,H 13) 2.04 0.000709 -0.60 1.44 + 79. D(C 5,C 10,O 9,H 13) -179.72 -0.001105 1.07 -178.66 + 80. D(O 9,C 10,C 5,C 6) -0.96 0.000673 -0.52 -1.48 + 81. D(O 9,C 10,C 5,C 0) 178.66 0.000254 -0.06 178.60 + 82. D(O 7,C 10,C 5,C 6) 177.21 -0.001226 1.21 178.41 + 83. D(O 7,C 10,C 5,C 0) -3.18 -0.001645 1.67 -1.51 + 84. D(O 8,C 11,C 4,H 18) -121.54 0.000570 -0.84 -122.39 + 85. D(O 12,C 11,C 4,H 20) -59.24 -0.000762 1.23 -58.01 + 86. D(O 12,C 11,C 4,H 19) 179.95 -0.000527 1.09 181.04 + 87. D(O 12,C 11,C 4,H 18) 59.12 -0.000470 0.98 60.10 + 88. D(O 8,C 11,C 4,H 20) 120.10 0.000278 -0.59 119.50 + 89. D(O 8,C 11,C 4,H 19) -0.71 0.000513 -0.73 -1.44 + 90. D(C 6,O 12,C 11,O 8) 6.85 -0.001373 2.14 8.99 + 91. D(C 6,O 12,C 11,C 4) -173.78 -0.000403 0.31 -173.48 + 92. D(C 11,O 12,C 6,C 5) 76.00 -0.001162 0.63 76.63 + 93. D(C 11,O 12,C 6,C 1) -107.45 -0.001158 0.58 -106.87 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.085943 -0.172253 0.304989 + C 0.758719 2.092091 -0.558166 + C 2.803981 0.973142 0.019443 + C 2.135780 2.108862 -0.415470 + C -3.627824 0.925476 -0.045328 + C 0.697631 -0.211041 0.166185 + C 0.047722 0.943291 -0.267047 + O 0.658967 -2.487361 0.845680 + O -1.944212 1.241255 1.653682 + O -1.296332 -1.527948 0.392390 + C 0.049141 -1.494722 0.497040 + C -2.251267 1.053849 0.503444 + O -1.321642 0.985047 -0.500386 + H -1.655894 -2.377349 0.638936 + H 2.584196 -1.058736 0.639671 + H 0.223911 2.955334 -0.896985 + H 3.869410 0.979977 0.133833 + H 2.681521 3.003783 -0.641773 + H -3.723084 -0.027589 -0.546412 + H -4.346517 1.000206 0.754516 + H -3.807970 1.703367 -0.775724 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.941860 -0.325510 0.576345 + 1 C 6.0000 0 12.011 1.433772 3.953478 -1.054780 + 2 C 6.0000 0 12.011 5.298756 1.838972 0.036741 + 3 C 6.0000 0 12.011 4.036040 3.985171 -0.785124 + 4 C 6.0000 0 12.011 -6.855594 1.748895 -0.085658 + 5 C 6.0000 0 12.011 1.318331 -0.398809 0.314044 + 6 C 6.0000 0 12.011 0.090182 1.782562 -0.504647 + 7 O 8.0000 0 15.999 1.245268 -4.700432 1.598103 + 8 O 8.0000 0 15.999 -3.674029 2.345632 3.125005 + 9 O 8.0000 0 15.999 -2.449713 -2.887403 0.741511 + 10 C 6.0000 0 12.011 0.092863 -2.824615 0.939269 + 11 C 6.0000 0 12.011 -4.254278 1.991485 0.951372 + 12 O 8.0000 0 15.999 -2.497542 1.861470 -0.945592 + 13 H 1.0000 0 1.008 -3.129185 -4.492538 1.207414 + 14 H 1.0000 0 1.008 4.883423 -2.000721 1.208804 + 15 H 1.0000 0 1.008 0.423130 5.584772 -1.695056 + 16 H 1.0000 0 1.008 7.312125 1.851888 0.252909 + 17 H 1.0000 0 1.008 5.067341 5.676327 -1.212775 + 18 H 1.0000 0 1.008 -7.035610 -0.052136 -1.032569 + 19 H 1.0000 0 1.008 -8.213728 1.890115 1.425830 + 20 H 1.0000 0 1.008 -7.196020 3.218897 -1.465905 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762935 0.000 0.000 + C 1 2 0 1.381682 60.376 0.000 + C 2 1 3 1.384536 59.997 0.077 + C 2 1 3 4.567905 102.528 187.568 + C 1 2 3 1.395773 60.916 180.007 + C 2 1 3 1.382030 60.006 180.169 + O 6 1 2 2.375888 90.823 179.113 + O 5 2 1 2.412654 51.356 65.805 + O 8 6 1 2.224667 62.796 178.710 + C 8 6 1 1.216047 31.140 178.647 + C 9 5 2 1.205176 29.512 342.154 + O 12 9 5 1.369894 122.296 177.222 + H 10 8 6 0.954752 83.956 181.280 + H 1 2 3 1.070571 179.014 182.709 + H 2 1 3 1.070517 178.645 165.640 + H 3 1 2 1.071574 119.995 179.958 + H 4 2 1 1.072348 119.639 179.987 + H 5 2 1 1.080968 104.937 308.825 + H 5 2 1 1.077894 134.901 89.351 + H 5 2 1 1.082148 84.289 201.856 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.221190 0.000 0.000 + C 1 2 0 2.611000 60.376 0.000 + C 2 1 3 2.616394 59.997 0.077 + C 2 1 3 8.632089 102.528 187.568 + C 1 2 3 2.637628 60.916 180.007 + C 2 1 3 2.611658 60.006 180.169 + O 6 1 2 4.489778 90.823 179.113 + O 5 2 1 4.559255 51.356 65.805 + O 8 6 1 4.204011 62.796 178.710 + C 8 6 1 2.297996 31.140 178.647 + C 9 5 2 2.277453 29.512 342.154 + O 12 9 5 2.588725 122.296 177.222 + H 10 8 6 1.804219 83.956 181.280 + H 1 2 3 2.023086 179.014 182.709 + H 2 1 3 2.022985 178.645 165.640 + H 3 1 2 2.024982 119.995 179.958 + H 4 2 1 2.026444 119.639 179.987 + H 5 2 1 2.042734 104.937 308.825 + H 5 2 1 2.036925 134.901 89.351 + H 5 2 1 2.044964 84.289 201.856 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.974e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6740641387 0.000000000000 0.00406744 0.00013238 0.0256496 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.67440207 -0.0003379264 0.001344 0.001344 0.012614 0.000395 + *** Restarting incremental Fock matrix formation *** + 2 -644.67551074 -0.0011086720 0.001820 0.002275 0.004831 0.000130 + 3 -644.67564449 -0.0001337512 0.000837 0.001813 0.003052 0.000080 + 4 -644.67566782 -0.0000233329 0.000148 0.000302 0.000459 0.000018 + 5 -644.67566879 -0.0000009683 0.000110 0.000096 0.000199 0.000008 + 6 -644.67566929 -0.0000004980 0.000027 0.000076 0.000132 0.000004 + 7 -644.67566934 -0.0000000505 0.000006 0.000014 0.000039 0.000001 + 8 -644.67566934 -0.0000000021 0.000003 0.000004 0.000008 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -644.67566934 Eh -17542.51681 eV + Last Energy change ... -4.6839e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8858e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 48 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675669340155 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000296212 -0.000243699 0.000029019 + 2 C : -0.000459241 -0.000149735 0.000131891 + 3 C : 0.000021216 0.000198552 -0.000061243 + 4 C : 0.000214852 -0.000025446 0.000016783 + 5 C : -0.000027172 0.000749793 -0.000250970 + 6 C : -0.000061524 -0.000192608 -0.000022348 + 7 C : 0.000451487 0.000641154 -0.000073202 + 8 O : 0.000016220 -0.000090388 0.000084442 + 9 O : -0.000007057 0.001027084 -0.000046802 + 10 O : -0.000224959 -0.000057864 0.000041062 + 11 C : 0.000065247 0.000159766 -0.000165461 + 12 C : -0.000033999 -0.002448399 0.000274333 + 13 O : -0.000165953 0.000066642 -0.000076099 + 14 H : 0.000140673 -0.000018889 0.000005652 + 15 H : 0.000146774 0.000084785 -0.000011075 + 16 H : 0.000184236 0.000088726 -0.000013763 + 17 H : -0.000000203 -0.000021858 0.000008493 + 18 H : 0.000012588 -0.000007856 0.000005102 + 19 H : 0.000207122 0.000103220 0.000105613 + 20 H : 0.000009059 0.000046474 0.000025377 + 21 H : -0.000193154 0.000090546 -0.000006805 + +Norm of the cartesian gradient ... 0.003045703 +RMS gradient ... 0.000383723 +MAX gradient ... 0.002448399 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.535 sec + +One electron gradient .... 0.307 sec ( 0.8%) +Prescreening matrices .... 0.075 sec ( 0.2%) +Two electron gradient .... 35.646 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675669340 Eh +Current gradient norm .... 0.003045703 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997881450 +Lowest eigenvalues of augmented Hessian: + -0.000084545 0.012798187 0.013734001 0.017524825 0.020587161 +Length of the computed step .... 0.065196645 +The final length of the internal step .... 0.065196645 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0067605771 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0196141744 RMS(Int)= 0.6514293660 + Iter 1: RMS(Cart)= 0.0003081782 RMS(Int)= 0.0001489995 + Iter 2: RMS(Cart)= 0.0000091759 RMS(Int)= 0.0000030670 + Iter 3: RMS(Cart)= 0.0000002704 RMS(Int)= 0.0000001301 + Iter 4: RMS(Cart)= 0.0000000080 RMS(Int)= 0.0000000029 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00015573 0.00000500 NO + RMS gradient 0.00017651 0.00010000 NO + MAX gradient 0.00056634 0.00030000 NO + RMS step 0.00676058 0.00200000 NO + MAX step 0.03656027 0.00400000 NO + .................................................... + Max(Bonds) 0.0008 Max(Angles) 0.25 + Max(Dihed) 2.09 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3817 0.000120 -0.0003 1.3814 + 2. B(C 3,C 2) 1.3876 -0.000127 0.0001 1.3877 + 3. B(C 3,C 1) 1.3845 0.000150 -0.0002 1.3843 + 4. B(C 5,C 0) 1.3958 -0.000054 -0.0001 1.3957 + 5. B(C 6,C 5) 1.3938 0.000160 -0.0000 1.3937 + 6. B(C 6,C 1) 1.3820 -0.000083 -0.0003 1.3818 + 7. B(C 10,C 5) 1.4758 -0.000000 -0.0000 1.4757 + 8. B(C 10,O 9) 1.3499 0.000082 -0.0001 1.3498 + 9. B(C 10,O 7) 1.2160 0.000106 -0.0001 1.2159 + 10. B(C 11,O 8) 1.2052 0.000113 -0.0003 1.2048 + 11. B(C 11,C 4) 1.4875 -0.000035 -0.0003 1.4871 + 12. B(O 12,C 11) 1.3699 0.000083 -0.0007 1.3692 + 13. B(O 12,C 6) 1.3897 0.000193 -0.0008 1.3889 + 14. B(H 13,O 9) 0.9548 -0.000035 -0.0004 0.9543 + 15. B(H 14,C 0) 1.0706 -0.000005 -0.0000 1.0705 + 16. B(H 15,C 1) 1.0705 -0.000016 -0.0000 1.0705 + 17. B(H 16,C 2) 1.0716 0.000001 -0.0001 1.0715 + 18. B(H 17,C 3) 1.0723 -0.000001 -0.0000 1.0723 + 19. B(H 18,C 4) 1.0810 -0.000158 0.0002 1.0812 + 20. B(H 19,C 4) 1.0779 0.000016 -0.0002 1.0777 + 21. B(H 20,C 4) 1.0821 0.000102 -0.0002 1.0820 + 22. A(C 5,C 0,H 14) 118.10 0.000164 -0.08 118.02 + 23. A(C 2,C 0,C 5) 121.29 0.000016 0.01 121.31 + 24. A(C 2,C 0,H 14) 120.61 -0.000180 0.07 120.68 + 25. A(C 3,C 1,C 6) 120.00 -0.000042 0.01 120.01 + 26. A(C 6,C 1,H 15) 118.68 0.000228 -0.07 118.61 + 27. A(C 3,C 1,H 15) 121.31 -0.000186 0.07 121.38 + 28. A(C 3,C 2,H 16) 120.47 0.000002 0.01 120.47 + 29. A(C 0,C 2,H 16) 120.00 -0.000045 0.01 120.00 + 30. A(C 0,C 2,C 3) 119.54 0.000043 -0.02 119.52 + 31. A(C 1,C 3,H 17) 119.64 0.000022 -0.02 119.62 + 32. A(C 1,C 3,C 2) 120.09 -0.000012 0.01 120.09 + 33. A(C 2,C 3,H 17) 120.27 -0.000010 0.01 120.28 + 34. A(H 18,C 4,H 20) 107.83 0.000062 -0.09 107.74 + 35. A(C 11,C 4,H 20) 109.94 0.000277 -0.03 109.91 + 36. A(H 18,C 4,H 19) 110.26 0.000128 0.03 110.30 + 37. A(C 11,C 4,H 19) 109.71 -0.000049 0.01 109.72 + 38. A(H 19,C 4,H 20) 109.88 -0.000107 0.05 109.93 + 39. A(C 11,C 4,H 18) 109.19 -0.000310 0.03 109.22 + 40. A(C 0,C 5,C 10) 116.04 -0.000139 -0.02 116.01 + 41. A(C 0,C 5,C 6) 118.14 -0.000086 -0.01 118.14 + 42. A(C 6,C 5,C 10) 125.82 0.000225 0.03 125.85 + 43. A(C 5,C 6,O 12) 122.45 -0.000235 0.07 122.51 + 44. A(C 1,C 6,O 12) 116.52 0.000153 -0.06 116.46 + 45. A(C 1,C 6,C 5) 120.93 0.000082 -0.01 120.93 + 46. A(C 10,O 9,H 13) 112.16 -0.000248 0.25 112.41 + 47. A(O 7,C 10,O 9) 120.13 -0.000185 0.01 120.14 + 48. A(C 5,C 10,O 9) 116.23 0.000284 0.01 116.25 + 49. A(C 5,C 10,O 7) 123.64 -0.000098 -0.03 123.60 + 50. A(C 4,C 11,O 12) 110.69 0.000018 0.02 110.71 + 51. A(C 4,C 11,O 8) 126.96 -0.000023 0.08 127.05 + 52. A(O 8,C 11,O 12) 122.30 -0.000033 -0.09 122.20 + 53. A(C 6,O 12,C 11) 123.17 0.000080 0.19 123.36 + 54. D(C 3,C 2,C 0,H 14) 179.87 -0.000001 -0.16 179.71 + 55. D(H 16,C 2,C 0,C 5) 179.97 -0.000001 0.08 180.04 + 56. D(H 16,C 2,C 0,H 14) -0.10 -0.000001 -0.09 -0.18 + 57. D(C 3,C 2,C 0,C 5) -0.07 -0.000002 0.00 -0.07 + 58. D(H 17,C 3,C 1,C 6) -179.92 -0.000001 0.06 -179.86 + 59. D(C 1,C 3,C 2,H 16) -179.88 0.000001 -0.03 -179.91 + 60. D(C 2,C 3,C 1,C 6) 0.01 -0.000002 0.01 0.03 + 61. D(H 17,C 3,C 2,H 16) 0.05 0.000001 -0.07 -0.02 + 62. D(H 17,C 3,C 2,C 0) -179.91 0.000001 0.00 -179.91 + 63. D(C 2,C 3,C 1,H 15) -179.68 0.000005 -0.09 -179.77 + 64. D(H 17,C 3,C 1,H 15) 0.38 0.000005 -0.04 0.34 + 65. D(C 1,C 3,C 2,C 0) 0.15 0.000002 0.05 0.20 + 66. D(C 6,C 5,C 0,H 14) 179.88 0.000002 0.05 179.93 + 67. D(C 10,C 5,C 0,C 2) 179.75 -0.000004 -0.32 179.42 + 68. D(C 6,C 5,C 0,C 2) -0.18 0.000002 -0.11 -0.29 + 69. D(C 10,C 5,C 0,H 14) -0.19 -0.000004 -0.16 -0.35 + 70. D(O 12,C 6,C 5,C 10) -3.23 0.000004 0.41 -2.82 + 71. D(C 1,C 6,C 5,C 10) -179.57 0.000005 0.41 -179.16 + 72. D(C 1,C 6,C 5,C 0) 0.35 -0.000002 0.18 0.53 + 73. D(O 12,C 6,C 1,H 15) 2.88 0.000008 -0.03 2.85 + 74. D(O 12,C 6,C 1,C 3) -176.82 0.000016 -0.13 -176.96 + 75. D(O 12,C 6,C 5,C 0) 176.69 -0.000003 0.18 176.87 + 76. D(C 5,C 6,C 1,H 15) 179.43 -0.000006 -0.02 179.41 + 77. D(C 5,C 6,C 1,C 3) -0.27 0.000002 -0.13 -0.40 + 78. D(O 7,C 10,O 9,H 13) 1.44 -0.000036 0.07 1.51 + 79. D(C 5,C 10,O 9,H 13) -178.66 0.000016 0.18 -178.48 + 80. D(O 9,C 10,C 5,C 6) -1.48 -0.000023 0.14 -1.34 + 81. D(O 9,C 10,C 5,C 0) 178.60 -0.000017 0.37 178.97 + 82. D(O 7,C 10,C 5,C 6) 178.41 0.000031 0.24 178.66 + 83. D(O 7,C 10,C 5,C 0) -1.51 0.000037 0.47 -1.04 + 84. D(O 8,C 11,C 4,H 18) -122.40 -0.000471 1.25 -121.15 + 85. D(O 12,C 11,C 4,H 20) -58.00 0.000440 -0.94 -58.94 + 86. D(O 12,C 11,C 4,H 19) -178.94 0.000428 -0.99 -179.94 + 87. D(O 12,C 11,C 4,H 18) 60.11 0.000494 -1.06 59.05 + 88. D(O 8,C 11,C 4,H 20) 119.49 -0.000525 1.37 120.86 + 89. D(O 8,C 11,C 4,H 19) -1.45 -0.000537 1.32 -0.14 + 90. D(C 6,O 12,C 11,O 8) 8.94 0.000345 -0.31 8.63 + 91. D(C 6,O 12,C 11,C 4) -173.43 -0.000566 2.09 -171.34 + 92. D(C 11,O 12,C 6,C 5) 76.63 0.000255 -0.04 76.59 + 93. D(C 11,O 12,C 6,C 1) -106.87 0.000253 -0.03 -106.91 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.081858 -0.172228 0.307263 + C 0.765473 2.096549 -0.559467 + C 2.805279 0.969111 0.020552 + C 2.142342 2.107081 -0.416717 + C -3.623842 0.908804 -0.039891 + C 0.693566 -0.205159 0.167396 + C 0.048997 0.952094 -0.265957 + O 0.646597 -2.481158 0.845838 + O -1.942245 1.259203 1.654858 + O -1.304214 -1.518722 0.380068 + C 0.040544 -1.487877 0.492879 + C -2.250179 1.077175 0.504352 + O -1.319646 1.002329 -0.497197 + H -1.670566 -2.365141 0.625177 + H 2.574834 -1.061816 0.641374 + H 0.233591 2.961450 -0.898570 + H 3.870693 0.970986 0.134622 + H 2.691986 2.999276 -0.644103 + H -3.695581 -0.049899 -0.534515 + H -4.342412 0.971039 0.760859 + H -3.824896 1.675581 -0.776301 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.934142 -0.325464 0.580642 + 1 C 6.0000 0 12.011 1.446535 3.961903 -1.057240 + 2 C 6.0000 0 12.011 5.301209 1.831354 0.038838 + 3 C 6.0000 0 12.011 4.048440 3.981807 -0.787482 + 4 C 6.0000 0 12.011 -6.848069 1.717390 -0.075383 + 5 C 6.0000 0 12.011 1.310649 -0.387694 0.316332 + 6 C 6.0000 0 12.011 0.092591 1.799198 -0.502586 + 7 O 8.0000 0 15.999 1.221891 -4.688710 1.598402 + 8 O 8.0000 0 15.999 -3.670311 2.379550 3.127229 + 9 O 8.0000 0 15.999 -2.464607 -2.869968 0.718225 + 10 C 6.0000 0 12.011 0.076617 -2.811680 0.931407 + 11 C 6.0000 0 12.011 -4.252222 2.035566 0.953086 + 12 O 8.0000 0 15.999 -2.493769 1.894128 -0.939567 + 13 H 1.0000 0 1.008 -3.156912 -4.469468 1.181414 + 14 H 1.0000 0 1.008 4.865731 -2.006542 1.212022 + 15 H 1.0000 0 1.008 0.441423 5.596329 -1.698051 + 16 H 1.0000 0 1.008 7.314549 1.834897 0.254399 + 17 H 1.0000 0 1.008 5.087117 5.667811 -1.217178 + 18 H 1.0000 0 1.008 -6.983637 -0.094295 -1.010087 + 19 H 1.0000 0 1.008 -8.205969 1.834998 1.437816 + 20 H 1.0000 0 1.008 -7.228007 3.166390 -1.466996 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762506 0.000 0.000 + C 1 2 0 1.381374 60.387 0.000 + C 2 1 3 1.384289 59.995 0.102 + C 2 1 3 4.576766 102.020 187.457 + C 1 2 3 1.395709 60.919 180.035 + C 2 1 3 1.381760 60.014 180.229 + O 6 1 2 2.375429 90.782 179.019 + O 5 2 1 2.413032 51.223 66.606 + O 8 6 1 2.224609 62.807 179.070 + C 8 6 1 1.215931 31.158 179.071 + C 9 5 2 1.204833 29.458 344.473 + O 12 9 5 1.369158 122.214 179.838 + H 10 8 6 0.954315 84.212 181.409 + H 1 2 3 1.070525 178.923 188.761 + H 2 1 3 1.070488 178.596 168.643 + H 3 1 2 1.071504 120.005 180.008 + H 4 2 1 1.072299 119.624 180.011 + H 5 2 1 1.081162 103.994 309.483 + H 5 2 1 1.077690 135.139 88.706 + H 5 2 1 1.081975 85.241 202.364 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.220379 0.000 0.000 + C 1 2 0 2.610419 60.387 0.000 + C 2 1 3 2.615927 59.995 0.102 + C 2 1 3 8.648834 102.020 187.457 + C 1 2 3 2.637508 60.919 180.035 + C 2 1 3 2.611149 60.014 180.229 + O 6 1 2 4.488910 90.782 179.019 + O 5 2 1 4.559969 51.223 66.606 + O 8 6 1 4.203902 62.807 179.070 + C 8 6 1 2.297776 31.158 179.071 + C 9 5 2 2.276805 29.458 344.473 + O 12 9 5 2.587333 122.214 179.838 + H 10 8 6 1.803394 84.212 181.409 + H 1 2 3 2.022998 178.923 188.761 + H 2 1 3 2.022928 178.596 168.643 + H 3 1 2 2.024850 120.005 180.008 + H 4 2 1 2.026351 119.624 180.011 + H 5 2 1 2.043099 103.994 309.483 + H 5 2 1 2.036539 135.139 88.706 + H 5 2 1 2.044636 85.241 202.364 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.968e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67523510 -644.6752350963 0.001982 0.001982 0.006045 0.000202 + *** Restarting incremental Fock matrix formation *** + 1 -644.67556738 -0.0003322815 0.000935 0.000965 0.003271 0.000099 + 2 -644.67562966 -0.0000622812 0.000310 0.000601 0.002172 0.000057 + 3 -644.67563806 -0.0000084053 0.000121 0.000218 0.000177 0.000009 + 4 -644.67563831 -0.0000002484 0.000075 0.000208 0.000169 0.000006 + 5 -644.67563845 -0.0000001328 0.000027 0.000094 0.000085 0.000003 + 6 -644.67563846 -0.0000000175 0.000007 0.000028 0.000030 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -644.67563847 Eh -17542.51597 eV + Last Energy change ... -2.3649e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7022e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 39 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675638465510 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000172489 0.000121322 0.000207708 + 2 C : -0.000504299 -0.000337127 -0.000099587 + 3 C : -0.000032820 0.000021127 -0.000012949 + 4 C : 0.000042340 -0.000170804 -0.000006928 + 5 C : 0.000192287 -0.001382832 0.000356638 + 6 C : 0.000197608 -0.000154183 0.000335943 + 7 C : 0.000276676 0.000306287 -0.000246335 + 8 O : -0.000066917 0.000168047 0.000172942 + 9 O : 0.000296285 -0.001156183 -0.000578775 + 10 O : -0.000057814 -0.000989397 0.000287620 + 11 C : 0.000289627 0.000236944 -0.000861846 + 12 C : -0.000669981 0.004025250 -0.000412462 + 13 O : 0.000316215 -0.000889036 0.001216350 + 14 H : -0.000190894 0.000455908 -0.000107143 + 15 H : -0.000021890 0.000006460 -0.000082416 + 16 H : 0.000051205 0.000004710 0.000030329 + 17 H : -0.000044698 -0.000046799 -0.000039749 + 18 H : -0.000057094 -0.000008759 0.000050764 + 19 H : -0.000287738 -0.000034905 -0.000306908 + 20 H : 0.000154056 -0.000113596 -0.000024235 + 21 H : 0.000290335 -0.000062434 0.000121038 + +Norm of the cartesian gradient ... 0.005151638 +RMS gradient ... 0.000649045 +MAX gradient ... 0.004025250 + +------- +TIMINGS +------- + +Total SCF gradient time ... 37.188 sec + +One electron gradient .... 0.304 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 36.292 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675638466 Eh +Current gradient norm .... 0.005151638 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999129889 +Lowest eigenvalues of augmented Hessian: + -0.000103046 0.012517547 0.013753082 0.019852627 0.021187616 +Length of the computed step .... 0.041743210 +The final length of the internal step .... 0.041743210 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0043285693 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0142668879 RMS(Int)= 0.6514320370 + Iter 1: RMS(Cart)= 0.0001894754 RMS(Int)= 0.0000896548 + Iter 2: RMS(Cart)= 0.0000052627 RMS(Int)= 0.0000014804 + Iter 3: RMS(Cart)= 0.0000001175 RMS(Int)= 0.0000000549 + Iter 4: RMS(Cart)= 0.0000000031 RMS(Int)= 0.0000000009 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change 0.00003087 0.00000500 NO + RMS gradient 0.00031740 0.00010000 NO + MAX gradient 0.00118888 0.00030000 NO + RMS step 0.00432857 0.00200000 NO + MAX step 0.02304763 0.00400000 NO + .................................................... + Max(Bonds) 0.0006 Max(Angles) 0.16 + Max(Dihed) 1.32 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3814 -0.000138 0.0001 1.3815 + 2. B(C 3,C 2) 1.3877 -0.000102 0.0000 1.3877 + 3. B(C 3,C 1) 1.3843 -0.000027 0.0001 1.3843 + 4. B(C 5,C 0) 1.3957 -0.000247 0.0002 1.3959 + 5. B(C 6,C 5) 1.3937 0.000176 -0.0000 1.3937 + 6. B(C 6,C 1) 1.3818 -0.000574 0.0004 1.3822 + 7. B(C 10,C 5) 1.4757 0.000011 0.0001 1.4758 + 8. B(C 10,O 9) 1.3498 0.000245 -0.0001 1.3497 + 9. B(C 10,O 7) 1.2159 -0.000120 0.0001 1.2160 + 10. B(C 11,O 8) 1.2048 -0.000652 0.0003 1.2051 + 11. B(C 11,C 4) 1.4871 -0.000196 0.0003 1.4874 + 12. B(O 12,C 11) 1.3692 -0.000532 0.0006 1.3698 + 13. B(O 12,C 6) 1.3889 -0.000335 0.0005 1.3894 + 14. B(H 13,O 9) 0.9543 -0.000359 0.0004 0.9547 + 15. B(H 14,C 0) 1.0705 -0.000041 0.0000 1.0706 + 16. B(H 15,C 1) 1.0705 -0.000031 0.0000 1.0705 + 17. B(H 16,C 2) 1.0715 -0.000049 0.0001 1.0716 + 18. B(H 17,C 3) 1.0723 -0.000047 0.0000 1.0723 + 19. B(H 18,C 4) 1.0812 0.000190 -0.0001 1.0811 + 20. B(H 19,C 4) 1.0777 -0.000127 0.0002 1.0779 + 21. B(H 20,C 4) 1.0820 -0.000180 0.0001 1.0821 + 22. A(C 5,C 0,H 14) 118.02 -0.000019 0.03 118.05 + 23. A(C 2,C 0,C 5) 121.31 0.000013 -0.01 121.30 + 24. A(C 2,C 0,H 14) 120.68 0.000005 -0.02 120.65 + 25. A(C 3,C 1,C 6) 120.01 -0.000091 0.01 120.02 + 26. A(C 6,C 1,H 15) 118.61 0.000090 0.01 118.62 + 27. A(C 3,C 1,H 15) 121.38 0.000001 -0.02 121.36 + 28. A(C 3,C 2,H 16) 120.47 0.000046 -0.01 120.47 + 29. A(C 0,C 2,H 16) 120.00 -0.000023 0.00 120.01 + 30. A(C 0,C 2,C 3) 119.52 -0.000022 0.01 119.53 + 31. A(C 1,C 3,H 17) 119.62 -0.000057 0.01 119.63 + 32. A(C 1,C 3,C 2) 120.09 0.000049 -0.00 120.09 + 33. A(C 2,C 3,H 17) 120.28 0.000008 -0.01 120.28 + 34. A(H 18,C 4,H 20) 107.74 -0.000115 0.06 107.80 + 35. A(C 11,C 4,H 20) 109.91 -0.000474 0.03 109.93 + 36. A(H 18,C 4,H 19) 110.30 -0.000103 -0.03 110.26 + 37. A(C 11,C 4,H 19) 109.72 -0.000108 0.01 109.73 + 38. A(H 19,C 4,H 20) 109.93 0.000218 -0.03 109.90 + 39. A(C 11,C 4,H 18) 109.22 0.000582 -0.02 109.19 + 40. A(C 0,C 5,C 10) 116.01 -0.000246 0.02 116.03 + 41. A(C 0,C 5,C 6) 118.14 -0.000112 0.01 118.15 + 42. A(C 6,C 5,C 10) 125.85 0.000357 -0.04 125.81 + 43. A(C 5,C 6,O 12) 122.51 0.000062 0.01 122.52 + 44. A(C 1,C 6,O 12) 116.46 -0.000224 0.01 116.48 + 45. A(C 1,C 6,C 5) 120.93 0.000161 -0.02 120.91 + 46. A(C 10,O 9,H 13) 112.41 0.000635 -0.16 112.25 + 47. A(O 7,C 10,O 9) 120.14 -0.000256 0.01 120.16 + 48. A(C 5,C 10,O 9) 116.25 0.000544 -0.05 116.20 + 49. A(C 5,C 10,O 7) 123.61 -0.000288 0.03 123.64 + 50. A(C 4,C 11,O 12) 110.73 0.000091 -0.03 110.70 + 51. A(C 4,C 11,O 8) 127.06 0.000418 -0.08 126.98 + 52. A(O 8,C 11,O 12) 122.21 -0.000506 0.08 122.30 + 53. A(C 6,O 12,C 11) 123.36 0.000525 -0.15 123.21 + 54. D(C 3,C 2,C 0,H 14) 179.71 -0.000114 0.12 179.83 + 55. D(H 16,C 2,C 0,C 5) -179.96 0.000062 -0.07 -180.02 + 56. D(H 16,C 2,C 0,H 14) -0.18 -0.000062 0.07 -0.12 + 57. D(C 3,C 2,C 0,C 5) -0.07 0.000010 -0.01 -0.08 + 58. D(H 17,C 3,C 1,C 6) -179.86 0.000048 -0.04 -179.90 + 59. D(C 1,C 3,C 2,H 16) -179.91 -0.000023 0.03 -179.88 + 60. D(C 2,C 3,C 1,C 6) 0.03 0.000013 -0.01 0.02 + 61. D(H 17,C 3,C 2,H 16) -0.02 -0.000059 0.07 0.05 + 62. D(H 17,C 3,C 2,C 0) -179.91 -0.000007 0.01 -179.90 + 63. D(C 2,C 3,C 1,H 15) -179.78 -0.000059 0.05 -179.72 + 64. D(H 17,C 3,C 1,H 15) 0.34 -0.000023 0.02 0.36 + 65. D(C 1,C 3,C 2,C 0) 0.20 0.000029 -0.02 0.18 + 66. D(C 6,C 5,C 0,H 14) 179.93 0.000034 -0.06 179.87 + 67. D(C 10,C 5,C 0,C 2) 179.42 -0.000202 0.22 179.65 + 68. D(C 6,C 5,C 0,C 2) -0.29 -0.000087 0.07 -0.22 + 69. D(C 10,C 5,C 0,H 14) -0.36 -0.000081 0.09 -0.26 + 70. D(O 12,C 6,C 5,C 10) -2.82 0.000239 -0.24 -3.05 + 71. D(C 1,C 6,C 5,C 10) -179.16 0.000259 -0.27 -179.43 + 72. D(C 1,C 6,C 5,C 0) 0.52 0.000130 -0.10 0.42 + 73. D(O 12,C 6,C 1,H 15) 2.85 -0.000015 -0.02 2.83 + 74. D(O 12,C 6,C 1,C 3) -176.96 -0.000084 0.04 -176.92 + 75. D(O 12,C 6,C 5,C 0) 176.87 0.000110 -0.07 176.80 + 76. D(C 5,C 6,C 1,H 15) 179.41 -0.000025 0.01 179.42 + 77. D(C 5,C 6,C 1,C 3) -0.40 -0.000094 0.07 -0.33 + 78. D(O 7,C 10,O 9,H 13) 1.52 -0.000048 0.04 1.55 + 79. D(C 5,C 10,O 9,H 13) -178.48 0.000143 -0.17 -178.65 + 80. D(O 9,C 10,C 5,C 6) -1.34 -0.000076 0.07 -1.28 + 81. D(O 9,C 10,C 5,C 0) 178.97 0.000051 -0.10 178.87 + 82. D(O 7,C 10,C 5,C 6) 178.66 0.000123 -0.15 178.51 + 83. D(O 7,C 10,C 5,C 0) -1.03 0.000250 -0.31 -1.35 + 84. D(O 8,C 11,C 4,H 18) -121.12 0.000537 -0.52 -121.64 + 85. D(O 12,C 11,C 4,H 20) -58.97 -0.000776 0.79 -58.18 + 86. D(O 12,C 11,C 4,H 19) -179.96 -0.000676 0.80 -179.16 + 87. D(O 12,C 11,C 4,H 18) 59.03 -0.000847 0.85 59.88 + 88. D(O 8,C 11,C 4,H 20) 120.88 0.000609 -0.59 120.30 + 89. D(O 8,C 11,C 4,H 19) -0.11 0.000708 -0.57 -0.68 + 90. D(C 6,O 12,C 11,O 8) 8.72 -0.000119 0.01 8.73 + 91. D(C 6,O 12,C 11,C 4) -171.42 0.001189 -1.32 -172.74 + 92. D(C 11,O 12,C 6,C 5) 76.59 0.000511 -0.53 76.06 + 93. D(C 11,O 12,C 6,C 1) -106.91 0.000504 -0.50 -107.41 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.084255 -0.171201 0.306709 + C 0.762432 2.094326 -0.560799 + C 2.804957 0.971894 0.019475 + C 2.139309 2.108287 -0.417931 + C -3.626220 0.918962 -0.043381 + C 0.695829 -0.207242 0.167367 + C 0.048385 0.947839 -0.267363 + O 0.652133 -2.482687 0.849674 + O -1.942832 1.230653 1.656769 + O -1.300098 -1.521205 0.387227 + C 0.044716 -1.489693 0.498068 + C -2.250286 1.057030 0.504563 + O -1.320716 0.994332 -0.499582 + H -1.663337 -2.369060 0.633664 + H 2.579637 -1.058772 0.642774 + H 0.228810 2.957838 -0.900855 + H 3.870361 0.976619 0.134096 + H 2.686998 3.001603 -0.645851 + H -3.714051 -0.033315 -0.547578 + H -4.344999 0.985262 0.757075 + H -3.813103 1.697210 -0.771600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.938670 -0.323523 0.579595 + 1 C 6.0000 0 12.011 1.440788 3.957703 -1.059757 + 2 C 6.0000 0 12.011 5.300600 1.836613 0.036802 + 3 C 6.0000 0 12.011 4.042708 3.984086 -0.789775 + 4 C 6.0000 0 12.011 -6.852563 1.736586 -0.081979 + 5 C 6.0000 0 12.011 1.314926 -0.391631 0.316279 + 6 C 6.0000 0 12.011 0.091435 1.791157 -0.505243 + 7 O 8.0000 0 15.999 1.232353 -4.691599 1.605651 + 8 O 8.0000 0 15.999 -3.671421 2.325598 3.130840 + 9 O 8.0000 0 15.999 -2.456830 -2.874661 0.731754 + 10 C 6.0000 0 12.011 0.084501 -2.815112 0.941212 + 11 C 6.0000 0 12.011 -4.252425 1.997497 0.953486 + 12 O 8.0000 0 15.999 -2.495792 1.879015 -0.944073 + 13 H 1.0000 0 1.008 -3.143252 -4.476875 1.197451 + 14 H 1.0000 0 1.008 4.874807 -2.000788 1.214666 + 15 H 1.0000 0 1.008 0.432387 5.589503 -1.702369 + 16 H 1.0000 0 1.008 7.313923 1.845543 0.253405 + 17 H 1.0000 0 1.008 5.077691 5.672207 -1.220482 + 18 H 1.0000 0 1.008 -7.018539 -0.062956 -1.034772 + 19 H 1.0000 0 1.008 -8.210857 1.861874 1.430664 + 20 H 1.0000 0 1.008 -7.205720 3.207262 -1.458112 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762680 0.000 0.000 + C 1 2 0 1.381514 60.382 0.000 + C 2 1 3 1.384340 59.999 0.090 + C 2 1 3 4.572688 102.291 187.526 + C 1 2 3 1.395866 60.917 180.013 + C 2 1 3 1.382172 60.020 180.199 + O 6 1 2 2.375943 90.822 179.086 + O 5 2 1 2.412770 51.458 65.534 + O 8 6 1 2.224750 62.777 178.922 + C 8 6 1 1.215985 31.138 178.791 + C 9 5 2 1.205094 29.502 343.128 + O 12 9 5 1.369795 122.300 178.307 + H 10 8 6 0.954742 84.054 181.316 + H 1 2 3 1.070572 178.961 183.817 + H 2 1 3 1.070534 178.604 167.050 + H 3 1 2 1.071563 120.006 179.965 + H 4 2 1 1.072345 119.634 179.986 + H 5 2 1 1.081091 104.573 308.648 + H 5 2 1 1.077853 135.092 88.799 + H 5 2 1 1.082080 84.534 201.649 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.220708 0.000 0.000 + C 1 2 0 2.610683 60.382 0.000 + C 2 1 3 2.616023 59.999 0.090 + C 2 1 3 8.641128 102.291 187.526 + C 1 2 3 2.637804 60.917 180.013 + C 2 1 3 2.611927 60.020 180.199 + O 6 1 2 4.489881 90.822 179.086 + O 5 2 1 4.559474 51.458 65.534 + O 8 6 1 4.204169 62.777 178.922 + C 8 6 1 2.297879 31.138 178.791 + C 9 5 2 2.277298 29.502 343.128 + O 12 9 5 2.588537 122.300 178.307 + H 10 8 6 1.804200 84.054 181.316 + H 1 2 3 2.023088 178.961 183.817 + H 2 1 3 2.023015 178.604 167.050 + H 3 1 2 2.024960 120.006 179.965 + H 4 2 1 2.026438 119.634 179.986 + H 5 2 1 2.042966 104.573 308.648 + H 5 2 1 2.036848 135.092 88.799 + H 5 2 1 2.044835 84.534 201.649 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.974e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67542330 -644.6754233048 0.001583 0.001583 0.004475 0.000154 + *** Restarting incremental Fock matrix formation *** + 1 -644.67564129 -0.0002179863 0.000714 0.000945 0.002457 0.000075 + 2 -644.67568479 -0.0000434973 0.000340 0.000705 0.001634 0.000045 + 3 -644.67569145 -0.0000066574 0.000075 0.000132 0.000173 0.000008 + 4 -644.67569168 -0.0000002341 0.000048 0.000134 0.000132 0.000005 + 5 -644.67569178 -0.0000001020 0.000016 0.000034 0.000071 0.000002 + 6 -644.67569179 -0.0000000060 0.000008 0.000023 0.000028 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -644.67569179 Eh -17542.51742 eV + Last Energy change ... -8.0581e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5168e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 38 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675691788668 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000122472 -0.000087463 0.000049700 + 2 C : -0.000224584 -0.000118284 0.000052601 + 3 C : 0.000001174 0.000106605 -0.000028960 + 4 C : 0.000102801 -0.000039649 0.000029386 + 5 C : -0.000007196 -0.000132509 0.000005712 + 6 C : -0.000000041 -0.000124433 -0.000019588 + 7 C : 0.000155612 0.000394753 -0.000118828 + 8 O : 0.000018987 -0.000041528 -0.000014000 + 9 O : 0.000060563 0.000028400 -0.000000332 + 10 O : -0.000024473 -0.000017725 0.000074749 + 11 C : -0.000034406 0.000123029 -0.000056588 + 12 C : -0.000087423 0.000160403 -0.000094669 + 13 O : 0.000028524 -0.000388020 0.000141201 + 14 H : -0.000004590 -0.000001250 -0.000002788 + 15 H : 0.000050637 0.000033445 -0.000014828 + 16 H : 0.000083736 0.000039996 0.000000229 + 17 H : -0.000005681 -0.000020664 -0.000001633 + 18 H : -0.000008068 -0.000001879 0.000006844 + 19 H : 0.000003774 0.000049395 -0.000054292 + 20 H : 0.000014995 -0.000007851 0.000004951 + 21 H : -0.000001870 0.000045230 0.000041134 + +Norm of the cartesian gradient ... 0.000783708 +RMS gradient ... 0.000098738 +MAX gradient ... 0.000394753 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.627 sec + +One electron gradient .... 0.311 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.737 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675691789 Eh +Current gradient norm .... 0.000783708 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999905802 +Lowest eigenvalues of augmented Hessian: + -0.000003203 0.012384295 0.013768514 0.019877803 0.021187590 +Length of the computed step .... 0.013726696 +The final length of the internal step .... 0.013726696 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0014233920 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0026843251 RMS(Int)= 0.0014233311 + Iter 1: RMS(Cart)= 0.0000060303 RMS(Int)= 0.0000031715 + Iter 2: RMS(Cart)= 0.0000000208 RMS(Int)= 0.0000000109 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00005332 0.00000500 NO + RMS gradient 0.00005468 0.00010000 YES + MAX gradient 0.00029367 0.00030000 YES + RMS step 0.00142339 0.00200000 YES + MAX step 0.00475503 0.00400000 NO + .................................................... + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.27 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3815 0.000047 -0.0001 1.3815 + 2. B(C 3,C 2) 1.3877 -0.000052 0.0001 1.3878 + 3. B(C 3,C 1) 1.3843 0.000074 -0.0001 1.3843 + 4. B(C 5,C 0) 1.3959 -0.000052 0.0001 1.3959 + 5. B(C 6,C 5) 1.3937 0.000016 -0.0000 1.3937 + 6. B(C 6,C 1) 1.3822 -0.000114 0.0001 1.3823 + 7. B(C 10,C 5) 1.4758 -0.000034 0.0000 1.4758 + 8. B(C 10,O 9) 1.3497 0.000023 -0.0000 1.3497 + 9. B(C 10,O 7) 1.2160 0.000039 -0.0000 1.2160 + 10. B(C 11,O 8) 1.2051 0.000019 -0.0000 1.2051 + 11. B(C 11,C 4) 1.4874 -0.000004 0.0000 1.4875 + 12. B(O 12,C 11) 1.3698 -0.000053 0.0000 1.3698 + 13. B(O 12,C 6) 1.3894 -0.000027 0.0000 1.3894 + 14. B(H 13,O 9) 0.9547 0.000002 -0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 -0.000009 0.0000 1.0706 + 16. B(H 15,C 1) 1.0705 -0.000010 0.0000 1.0705 + 17. B(H 16,C 2) 1.0716 -0.000006 0.0000 1.0716 + 18. B(H 17,C 3) 1.0723 -0.000007 0.0000 1.0724 + 19. B(H 18,C 4) 1.0811 -0.000018 0.0000 1.0811 + 20. B(H 19,C 4) 1.0779 -0.000007 0.0000 1.0779 + 21. B(H 20,C 4) 1.0821 0.000005 -0.0000 1.0821 + 22. A(C 5,C 0,H 14) 118.05 0.000076 -0.02 118.03 + 23. A(C 2,C 0,C 5) 121.30 -0.000029 0.00 121.30 + 24. A(C 2,C 0,H 14) 120.65 -0.000048 0.01 120.67 + 25. A(C 3,C 1,C 6) 120.02 -0.000053 0.01 120.03 + 26. A(C 6,C 1,H 15) 118.62 0.000120 -0.02 118.60 + 27. A(C 3,C 1,H 15) 121.36 -0.000067 0.02 121.38 + 28. A(C 3,C 2,H 16) 120.47 0.000012 -0.00 120.46 + 29. A(C 0,C 2,H 16) 120.01 -0.000027 0.01 120.01 + 30. A(C 0,C 2,C 3) 119.53 0.000014 -0.00 119.53 + 31. A(C 1,C 3,H 17) 119.63 -0.000009 0.00 119.63 + 32. A(C 1,C 3,C 2) 120.09 0.000010 -0.00 120.09 + 33. A(C 2,C 3,H 17) 120.28 -0.000000 0.00 120.28 + 34. A(H 18,C 4,H 20) 107.80 -0.000003 -0.00 107.79 + 35. A(C 11,C 4,H 20) 109.93 -0.000044 0.01 109.94 + 36. A(H 18,C 4,H 19) 110.26 0.000018 -0.01 110.26 + 37. A(C 11,C 4,H 19) 109.73 -0.000018 0.01 109.74 + 38. A(H 19,C 4,H 20) 109.90 -0.000000 0.01 109.91 + 39. A(C 11,C 4,H 18) 109.19 0.000047 -0.01 109.18 + 40. A(C 0,C 5,C 10) 116.03 0.000051 -0.01 116.03 + 41. A(C 0,C 5,C 6) 118.15 -0.000009 0.00 118.15 + 42. A(C 6,C 5,C 10) 125.81 -0.000042 0.00 125.82 + 43. A(C 5,C 6,O 12) 122.52 -0.000294 0.04 122.57 + 44. A(C 1,C 6,O 12) 116.48 0.000227 -0.03 116.44 + 45. A(C 1,C 6,C 5) 120.91 0.000066 -0.01 120.90 + 46. A(C 10,O 9,H 13) 112.25 0.000008 0.00 112.25 + 47. A(O 7,C 10,O 9) 120.16 -0.000033 0.01 120.17 + 48. A(C 5,C 10,O 9) 116.20 0.000059 -0.01 116.19 + 49. A(C 5,C 10,O 7) 123.64 -0.000026 0.01 123.65 + 50. A(C 4,C 11,O 12) 110.70 0.000040 -0.01 110.69 + 51. A(C 4,C 11,O 8) 126.98 0.000047 -0.01 126.98 + 52. A(O 8,C 11,O 12) 122.30 -0.000086 0.01 122.31 + 53. A(C 6,O 12,C 11) 123.21 0.000056 -0.00 123.21 + 54. D(C 3,C 2,C 0,H 14) 179.83 0.000005 -0.01 179.83 + 55. D(H 16,C 2,C 0,C 5) 179.98 -0.000002 0.00 179.98 + 56. D(H 16,C 2,C 0,H 14) -0.12 0.000004 -0.00 -0.12 + 57. D(C 3,C 2,C 0,C 5) -0.08 -0.000000 -0.00 -0.08 + 58. D(H 17,C 3,C 1,C 6) -179.90 0.000002 -0.01 -179.91 + 59. D(C 1,C 3,C 2,H 16) -179.88 -0.000009 0.02 -179.86 + 60. D(C 2,C 3,C 1,C 6) 0.02 0.000008 -0.02 0.00 + 61. D(H 17,C 3,C 2,H 16) 0.05 -0.000002 0.01 0.06 + 62. D(H 17,C 3,C 2,C 0) -179.90 -0.000004 0.01 -179.89 + 63. D(C 2,C 3,C 1,H 15) -179.72 0.000010 -0.01 -179.74 + 64. D(H 17,C 3,C 1,H 15) 0.35 0.000004 -0.01 0.35 + 65. D(C 1,C 3,C 2,C 0) 0.18 -0.000010 0.02 0.20 + 66. D(C 6,C 5,C 0,H 14) 179.87 0.000007 -0.02 179.85 + 67. D(C 10,C 5,C 0,C 2) 179.65 0.000023 -0.04 179.60 + 68. D(C 6,C 5,C 0,C 2) -0.22 0.000012 -0.02 -0.24 + 69. D(C 10,C 5,C 0,H 14) -0.26 0.000018 -0.04 -0.30 + 70. D(O 12,C 6,C 5,C 10) -3.05 -0.000027 0.07 -2.98 + 71. D(C 1,C 6,C 5,C 10) -179.43 -0.000026 0.05 -179.38 + 72. D(C 1,C 6,C 5,C 0) 0.42 -0.000013 0.02 0.45 + 73. D(O 12,C 6,C 1,H 15) 2.83 0.000020 -0.03 2.80 + 74. D(O 12,C 6,C 1,C 3) -176.92 0.000023 -0.03 -176.95 + 75. D(O 12,C 6,C 5,C 0) 176.80 -0.000015 0.05 176.85 + 76. D(C 5,C 6,C 1,H 15) 179.42 0.000001 -0.01 179.41 + 77. D(C 5,C 6,C 1,C 3) -0.33 0.000004 -0.01 -0.33 + 78. D(O 7,C 10,O 9,H 13) 1.55 -0.000018 0.03 1.58 + 79. D(C 5,C 10,O 9,H 13) -178.65 0.000014 -0.02 -178.67 + 80. D(O 9,C 10,C 5,C 6) -1.28 -0.000061 0.22 -1.05 + 81. D(O 9,C 10,C 5,C 0) 178.87 -0.000073 0.25 179.11 + 82. D(O 7,C 10,C 5,C 6) 178.51 -0.000028 0.17 178.68 + 83. D(O 7,C 10,C 5,C 0) -1.35 -0.000040 0.19 -1.15 + 84. D(O 8,C 11,C 4,H 18) -121.64 -0.000039 0.20 -121.45 + 85. D(O 12,C 11,C 4,H 20) -58.18 -0.000075 0.24 -57.94 + 86. D(O 12,C 11,C 4,H 19) -179.15 -0.000035 0.22 -178.93 + 87. D(O 12,C 11,C 4,H 18) 59.89 -0.000076 0.24 60.12 + 88. D(O 8,C 11,C 4,H 20) 120.29 -0.000038 0.20 120.49 + 89. D(O 8,C 11,C 4,H 19) -0.68 0.000002 0.18 -0.50 + 90. D(C 6,O 12,C 11,O 8) 8.72 -0.000032 0.05 8.77 + 91. D(C 6,O 12,C 11,C 4) -172.73 0.000006 0.00 -172.72 + 92. D(C 11,O 12,C 6,C 5) 76.06 0.000068 -0.27 75.79 + 93. D(C 11,O 12,C 6,C 1) -107.41 0.000062 -0.25 -107.66 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.084083 -0.170590 0.307604 + C 0.762774 2.094384 -0.561776 + C 2.805033 0.972050 0.019447 + C 2.139596 2.108180 -0.419125 + C -3.626217 0.919348 -0.042713 + C 0.695614 -0.206580 0.168107 + C 0.048297 0.948278 -0.267334 + O 0.651566 -2.480974 0.854133 + O -1.942669 1.224944 1.658288 + O -1.299789 -1.521846 0.383036 + C 0.044517 -1.489034 0.499007 + C -2.250170 1.055081 0.505545 + O -1.320838 0.996022 -0.499104 + H -1.663354 -2.369547 0.629502 + H 2.579047 -1.058088 0.644500 + H 0.229029 2.957584 -0.902459 + H 3.870428 0.976755 0.134200 + H 2.687467 3.001160 -0.647950 + H -3.715375 -0.032866 -0.546861 + H -4.345129 0.986646 0.757546 + H -3.811730 1.697773 -0.771072 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.938346 -0.322368 0.581287 + 1 C 6.0000 0 12.011 1.441434 3.957812 -1.061603 + 2 C 6.0000 0 12.011 5.300744 1.836908 0.036750 + 3 C 6.0000 0 12.011 4.043251 3.983883 -0.792032 + 4 C 6.0000 0 12.011 -6.852556 1.737317 -0.080715 + 5 C 6.0000 0 12.011 1.314519 -0.390380 0.317676 + 6 C 6.0000 0 12.011 0.091269 1.791986 -0.505187 + 7 O 8.0000 0 15.999 1.231281 -4.688361 1.614077 + 8 O 8.0000 0 15.999 -3.671112 2.314809 3.133709 + 9 O 8.0000 0 15.999 -2.456246 -2.875873 0.723833 + 10 C 6.0000 0 12.011 0.084126 -2.813867 0.942987 + 11 C 6.0000 0 12.011 -4.252204 1.993815 0.955342 + 12 O 8.0000 0 15.999 -2.496021 1.882208 -0.943169 + 13 H 1.0000 0 1.008 -3.143284 -4.477794 1.189586 + 14 H 1.0000 0 1.008 4.873693 -1.999497 1.217928 + 15 H 1.0000 0 1.008 0.432801 5.589023 -1.705401 + 16 H 1.0000 0 1.008 7.314048 1.845799 0.253601 + 17 H 1.0000 0 1.008 5.078577 5.671371 -1.224448 + 18 H 1.0000 0 1.008 -7.021041 -0.062108 -1.033418 + 19 H 1.0000 0 1.008 -8.211104 1.864491 1.431554 + 20 H 1.0000 0 1.008 -7.203127 3.208326 -1.457115 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762568 0.000 0.000 + C 1 2 0 1.381459 60.384 0.000 + C 2 1 3 1.384261 60.001 0.099 + C 2 1 3 4.573114 102.278 187.530 + C 1 2 3 1.395923 60.919 180.022 + C 2 1 3 1.382292 60.026 180.203 + O 6 1 2 2.376013 90.817 179.135 + O 5 2 1 2.412700 51.522 65.316 + O 8 6 1 2.224780 62.771 179.128 + C 8 6 1 1.215963 31.136 178.966 + C 9 5 2 1.205083 29.506 343.133 + O 12 9 5 1.369841 122.311 178.261 + H 10 8 6 0.954736 84.063 181.312 + H 1 2 3 1.070580 178.947 183.561 + H 2 1 3 1.070544 178.587 167.388 + H 3 1 2 1.071567 120.011 179.956 + H 4 2 1 1.072351 119.635 179.986 + H 5 2 1 1.081123 104.627 308.582 + H 5 2 1 1.077858 135.101 88.830 + H 5 2 1 1.082067 84.451 201.608 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.220497 0.000 0.000 + C 1 2 0 2.610579 60.384 0.000 + C 2 1 3 2.615874 60.001 0.099 + C 2 1 3 8.641934 102.278 187.530 + C 1 2 3 2.637913 60.919 180.022 + C 2 1 3 2.612153 60.026 180.203 + O 6 1 2 4.490014 90.817 179.135 + O 5 2 1 4.559343 51.522 65.316 + O 8 6 1 4.204225 62.771 179.128 + C 8 6 1 2.297837 31.136 178.966 + C 9 5 2 2.277277 29.506 343.133 + O 12 9 5 2.588625 122.311 178.261 + H 10 8 6 1.804190 84.063 181.312 + H 1 2 3 2.023103 178.947 183.561 + H 2 1 3 2.023034 178.587 167.388 + H 3 1 2 2.024968 120.011 179.956 + H 4 2 1 2.026450 119.635 179.986 + H 5 2 1 2.043026 104.627 308.582 + H 5 2 1 2.036856 135.101 88.830 + H 5 2 1 2.044809 84.451 201.608 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.975e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67566552 -644.6756655172 0.000561 0.000561 0.001179 0.000046 + *** Restarting incremental Fock matrix formation *** + 1 -644.67568875 -0.0000232353 0.000284 0.000377 0.000644 0.000023 + 2 -644.67569383 -0.0000050725 0.000132 0.000280 0.000391 0.000015 + 3 -644.67569469 -0.0000008615 0.000023 0.000042 0.000059 0.000002 + 4 -644.67569472 -0.0000000290 0.000011 0.000040 0.000065 0.000002 + 5 -644.67569472 -0.0000000094 0.000006 0.000006 0.000018 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -644.67569473 Eh -17542.51750 eV + Last Energy change ... -1.0627e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.5638e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 33 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675694726040 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000067670 -0.000055700 0.000038008 + 2 C : -0.000112770 -0.000065476 0.000055558 + 3 C : -0.000002879 0.000074723 -0.000018506 + 4 C : 0.000066942 -0.000034431 0.000011788 + 5 C : 0.000000138 -0.000088080 0.000012501 + 6 C : 0.000012471 -0.000075466 -0.000012364 + 7 C : 0.000056532 0.000279928 -0.000090420 + 8 O : 0.000024573 -0.000031724 -0.000033446 + 9 O : 0.000015222 0.000074604 -0.000001193 + 10 O : 0.000021978 -0.000003740 0.000054040 + 11 C : -0.000074725 0.000061285 -0.000012773 + 12 C : -0.000015070 0.000011726 -0.000027176 + 13 O : 0.000009958 -0.000275624 0.000046821 + 14 H : -0.000004513 0.000003653 0.000000238 + 15 H : 0.000026919 0.000015999 -0.000010266 + 16 H : 0.000049588 0.000025984 -0.000004402 + 17 H : -0.000003180 -0.000012371 0.000002770 + 18 H : -0.000006758 0.000001981 0.000003589 + 19 H : 0.000011729 0.000046756 -0.000045979 + 20 H : 0.000005928 -0.000001604 0.000001987 + 21 H : -0.000014414 0.000047578 0.000029224 + +Norm of the cartesian gradient ... 0.000507670 +RMS gradient ... 0.000063960 +MAX gradient ... 0.000279928 + +------- +TIMINGS +------- + +Total SCF gradient time ... 37.071 sec + +One electron gradient .... 0.303 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 36.184 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675694726 Eh +Current gradient norm .... 0.000507670 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996545115 +Lowest eigenvalues of augmented Hessian: + -0.000015631 0.002202636 0.013407665 0.019529921 0.021181654 +Length of the computed step .... 0.083341130 +The final length of the internal step .... 0.083341130 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0086420726 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0162603506 RMS(Int)= 0.9194391488 + Iter 1: RMS(Cart)= 0.0002290936 RMS(Int)= 0.0001233637 + Iter 2: RMS(Cart)= 0.0000049946 RMS(Int)= 0.0000024496 + Iter 3: RMS(Cart)= 0.0000001456 RMS(Int)= 0.0000000779 + Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000016 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000294 0.00000500 YES + RMS gradient 0.00003773 0.00010000 YES + MAX gradient 0.00020385 0.00030000 YES + RMS step 0.00864207 0.00200000 NO + MAX step 0.02694570 0.00400000 NO + .................................................... + Max(Bonds) 0.0005 Max(Angles) 0.23 + Max(Dihed) 1.54 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3815 0.000032 -0.0003 1.3812 + 2. B(C 3,C 2) 1.3878 -0.000035 0.0003 1.3880 + 3. B(C 3,C 1) 1.3843 0.000046 -0.0004 1.3839 + 4. B(C 5,C 0) 1.3959 -0.000030 0.0003 1.3962 + 5. B(C 6,C 5) 1.3937 0.000025 -0.0002 1.3935 + 6. B(C 6,C 1) 1.3823 -0.000056 0.0005 1.3828 + 7. B(C 10,C 5) 1.4758 -0.000009 0.0001 1.4759 + 8. B(C 10,O 9) 1.3497 -0.000022 -0.0001 1.3496 + 9. B(C 10,O 7) 1.2160 0.000028 -0.0001 1.2158 + 10. B(C 11,O 8) 1.2051 0.000013 -0.0001 1.2050 + 11. B(C 11,C 4) 1.4875 -0.000003 0.0000 1.4875 + 12. B(O 12,C 11) 1.3698 -0.000021 0.0001 1.3700 + 13. B(O 12,C 6) 1.3894 -0.000022 -0.0000 1.3894 + 14. B(H 13,O 9) 0.9547 -0.000001 -0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 -0.000004 0.0000 1.0706 + 16. B(H 15,C 1) 1.0705 -0.000002 0.0000 1.0706 + 17. B(H 16,C 2) 1.0716 -0.000003 0.0000 1.0716 + 18. B(H 17,C 3) 1.0724 -0.000003 0.0000 1.0724 + 19. B(H 18,C 4) 1.0811 -0.000021 0.0002 1.0813 + 20. B(H 19,C 4) 1.0779 -0.000003 0.0000 1.0779 + 21. B(H 20,C 4) 1.0821 0.000017 -0.0002 1.0819 + 22. A(C 5,C 0,H 14) 118.03 0.000042 -0.08 117.95 + 23. A(C 2,C 0,C 5) 121.30 -0.000020 0.02 121.33 + 24. A(C 2,C 0,H 14) 120.67 -0.000022 0.05 120.72 + 25. A(C 3,C 1,C 6) 120.03 -0.000029 0.04 120.07 + 26. A(C 6,C 1,H 15) 118.60 0.000071 -0.11 118.48 + 27. A(C 3,C 1,H 15) 121.38 -0.000042 0.08 121.45 + 28. A(C 3,C 2,H 16) 120.46 0.000008 -0.01 120.45 + 29. A(C 0,C 2,H 16) 120.01 -0.000018 0.03 120.04 + 30. A(C 0,C 2,C 3) 119.53 0.000010 -0.02 119.51 + 31. A(C 1,C 3,H 17) 119.63 -0.000011 0.01 119.64 + 32. A(C 1,C 3,C 2) 120.09 0.000010 -0.01 120.08 + 33. A(C 2,C 3,H 17) 120.28 0.000001 0.00 120.28 + 34. A(H 18,C 4,H 20) 107.79 -0.000003 -0.01 107.78 + 35. A(C 11,C 4,H 20) 109.94 -0.000024 0.05 109.99 + 36. A(H 18,C 4,H 19) 110.26 0.000020 -0.05 110.20 + 37. A(C 11,C 4,H 19) 109.74 -0.000007 0.02 109.76 + 38. A(H 19,C 4,H 20) 109.91 -0.000012 0.05 109.96 + 39. A(C 11,C 4,H 18) 109.18 0.000027 -0.06 109.12 + 40. A(C 0,C 5,C 10) 116.03 0.000029 -0.03 116.00 + 41. A(C 0,C 5,C 6) 118.15 0.000003 0.00 118.16 + 42. A(C 6,C 5,C 10) 125.82 -0.000031 0.02 125.84 + 43. A(C 5,C 6,O 12) 122.57 -0.000204 0.23 122.79 + 44. A(C 1,C 6,O 12) 116.44 0.000177 -0.18 116.26 + 45. A(C 1,C 6,C 5) 120.90 0.000027 -0.04 120.86 + 46. A(C 10,O 9,H 13) 112.25 0.000010 0.03 112.28 + 47. A(O 7,C 10,O 9) 120.17 -0.000004 0.03 120.19 + 48. A(C 5,C 10,O 9) 116.18 0.000027 -0.06 116.13 + 49. A(C 5,C 10,O 7) 123.65 -0.000022 0.02 123.67 + 50. A(C 4,C 11,O 12) 110.69 0.000013 -0.02 110.68 + 51. A(C 4,C 11,O 8) 126.98 0.000011 -0.01 126.96 + 52. A(O 8,C 11,O 12) 122.31 -0.000024 0.03 122.34 + 53. A(C 6,O 12,C 11) 123.21 0.000001 0.02 123.23 + 54. D(C 3,C 2,C 0,H 14) 179.83 0.000002 -0.01 179.82 + 55. D(H 16,C 2,C 0,C 5) 179.98 -0.000004 0.03 180.01 + 56. D(H 16,C 2,C 0,H 14) -0.12 0.000001 -0.01 -0.13 + 57. D(C 3,C 2,C 0,C 5) -0.08 -0.000003 0.03 -0.05 + 58. D(H 17,C 3,C 1,C 6) -179.91 0.000001 -0.03 -179.94 + 59. D(C 1,C 3,C 2,H 16) -179.86 -0.000003 0.07 -179.79 + 60. D(C 2,C 3,C 1,C 6) 0.00 0.000003 -0.06 -0.05 + 61. D(H 17,C 3,C 2,H 16) 0.06 -0.000000 0.04 0.10 + 62. D(H 17,C 3,C 2,C 0) -179.89 -0.000001 0.04 -179.85 + 63. D(C 2,C 3,C 1,H 15) -179.74 0.000009 -0.09 -179.83 + 64. D(H 17,C 3,C 1,H 15) 0.35 0.000006 -0.06 0.29 + 65. D(C 1,C 3,C 2,C 0) 0.20 -0.000004 0.07 0.27 + 66. D(C 6,C 5,C 0,H 14) 179.85 0.000006 -0.10 179.76 + 67. D(C 10,C 5,C 0,C 2) 179.60 0.000016 -0.21 179.39 + 68. D(C 6,C 5,C 0,C 2) -0.24 0.000011 -0.13 -0.37 + 69. D(C 10,C 5,C 0,H 14) -0.30 0.000011 -0.18 -0.48 + 70. D(O 12,C 6,C 5,C 10) -2.98 -0.000019 0.36 -2.62 + 71. D(C 1,C 6,C 5,C 10) -179.38 -0.000017 0.23 -179.15 + 72. D(C 1,C 6,C 5,C 0) 0.45 -0.000011 0.14 0.59 + 73. D(O 12,C 6,C 1,H 15) 2.80 0.000014 -0.15 2.65 + 74. D(O 12,C 6,C 1,C 3) -176.95 0.000019 -0.19 -177.14 + 75. D(O 12,C 6,C 5,C 0) 176.85 -0.000013 0.28 177.12 + 76. D(C 5,C 6,C 1,H 15) 179.41 -0.000001 -0.02 179.40 + 77. D(C 5,C 6,C 1,C 3) -0.33 0.000004 -0.05 -0.39 + 78. D(O 7,C 10,O 9,H 13) 1.58 -0.000004 0.11 1.70 + 79. D(C 5,C 10,O 9,H 13) -178.67 0.000007 -0.12 -178.79 + 80. D(O 9,C 10,C 5,C 6) -1.05 -0.000052 1.46 0.40 + 81. D(O 9,C 10,C 5,C 0) 179.11 -0.000058 1.54 180.66 + 82. D(O 7,C 10,C 5,C 6) 178.68 -0.000040 1.22 179.90 + 83. D(O 7,C 10,C 5,C 0) -1.15 -0.000046 1.30 0.15 + 84. D(O 8,C 11,C 4,H 18) -121.45 -0.000058 1.32 -120.12 + 85. D(O 12,C 11,C 4,H 20) -57.93 -0.000042 1.33 -56.60 + 86. D(O 12,C 11,C 4,H 19) -178.93 -0.000008 1.22 -177.71 + 87. D(O 12,C 11,C 4,H 18) 60.12 -0.000044 1.31 61.43 + 88. D(O 8,C 11,C 4,H 20) 120.49 -0.000056 1.35 121.84 + 89. D(O 8,C 11,C 4,H 19) -0.50 -0.000022 1.23 0.73 + 90. D(C 6,O 12,C 11,O 8) 8.76 -0.000003 0.08 8.85 + 91. D(C 6,O 12,C 11,C 4) -172.72 -0.000016 0.09 -172.63 + 92. D(C 11,O 12,C 6,C 5) 75.79 0.000060 -1.54 74.25 + 93. D(C 11,O 12,C 6,C 1) -107.66 0.000053 -1.42 -109.07 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082916 -0.167227 0.312171 + C 0.765004 2.095115 -0.567274 + C 2.805573 0.972618 0.018616 + C 2.141584 2.107616 -0.425849 + C -3.626128 0.921005 -0.038896 + C 0.694221 -0.202489 0.172060 + C 0.048102 0.951423 -0.267069 + O 0.646648 -2.469193 0.883786 + O -1.941389 1.190291 1.666812 + O -1.298211 -1.525509 0.357214 + C 0.042672 -1.484327 0.504921 + C -2.249591 1.044842 0.510984 + O -1.321273 1.006375 -0.495784 + H -1.663832 -2.372058 0.604519 + H 2.575545 -1.054333 0.653572 + H 0.230907 2.956976 -0.910841 + H 3.870967 0.976684 0.133502 + H 2.690717 2.998558 -0.659607 + H -3.721940 -0.030975 -0.542684 + H -4.345625 0.993189 0.760415 + H -3.804686 1.700096 -0.768050 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.936140 -0.316013 0.589918 + 1 C 6.0000 0 12.011 1.445647 3.959194 -1.071993 + 2 C 6.0000 0 12.011 5.301765 1.837982 0.035180 + 3 C 6.0000 0 12.011 4.047007 3.982817 -0.804737 + 4 C 6.0000 0 12.011 -6.852388 1.740447 -0.073502 + 5 C 6.0000 0 12.011 1.311887 -0.382648 0.325147 + 6 C 6.0000 0 12.011 0.090899 1.797929 -0.504688 + 7 O 8.0000 0 15.999 1.221987 -4.666098 1.670114 + 8 O 8.0000 0 15.999 -3.668693 2.249325 3.149819 + 9 O 8.0000 0 15.999 -2.453264 -2.882793 0.675037 + 10 C 6.0000 0 12.011 0.080637 -2.804971 0.954163 + 11 C 6.0000 0 12.011 -4.251110 1.974465 0.965621 + 12 O 8.0000 0 15.999 -2.496844 1.901773 -0.936896 + 13 H 1.0000 0 1.008 -3.144186 -4.482541 1.142375 + 14 H 1.0000 0 1.008 4.867075 -1.992400 1.235071 + 15 H 1.0000 0 1.008 0.436350 5.587875 -1.721240 + 16 H 1.0000 0 1.008 7.315067 1.845665 0.252282 + 17 H 1.0000 0 1.008 5.084719 5.666454 -1.246477 + 18 H 1.0000 0 1.008 -7.033447 -0.058535 -1.025525 + 19 H 1.0000 0 1.008 -8.212042 1.876856 1.436976 + 20 H 1.0000 0 1.008 -7.189815 3.212716 -1.451404 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.761975 0.000 0.000 + C 1 2 0 1.381179 60.396 0.000 + C 2 1 3 1.383883 60.014 0.133 + C 2 1 3 4.575997 102.178 187.524 + C 1 2 3 1.396190 60.931 180.082 + C 2 1 3 1.382788 60.052 180.216 + O 6 1 2 2.376292 90.799 179.542 + O 5 2 1 2.412530 51.894 64.037 + O 8 6 1 2.224926 62.744 180.447 + C 8 6 1 1.215848 31.124 180.137 + C 9 5 2 1.205024 29.514 343.352 + O 12 9 5 1.369977 122.341 178.277 + H 10 8 6 0.954717 84.109 181.273 + H 1 2 3 1.070605 178.883 182.187 + H 2 1 3 1.070561 178.510 170.059 + H 3 1 2 1.071578 120.036 179.923 + H 4 2 1 1.072366 119.644 179.981 + H 5 2 1 1.081318 104.899 308.244 + H 5 2 1 1.077861 135.154 88.976 + H 5 2 1 1.081911 84.018 201.396 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219377 0.000 0.000 + C 1 2 0 2.610050 60.396 0.000 + C 2 1 3 2.615159 60.014 0.133 + C 2 1 3 8.647382 102.178 187.524 + C 1 2 3 2.638417 60.931 180.082 + C 2 1 3 2.613090 60.052 180.216 + O 6 1 2 4.490541 90.799 179.542 + O 5 2 1 4.559021 51.894 64.037 + O 8 6 1 4.204500 62.744 180.447 + C 8 6 1 2.297620 31.124 180.137 + C 9 5 2 2.277165 29.514 343.352 + O 12 9 5 2.588881 122.341 178.277 + H 10 8 6 1.804153 84.109 181.273 + H 1 2 3 2.023150 178.883 182.187 + H 2 1 3 2.023068 178.510 170.059 + H 3 1 2 2.024988 120.036 179.923 + H 4 2 1 2.026478 119.644 179.981 + H 5 2 1 2.043395 104.899 308.244 + H 5 2 1 2.036863 135.154 88.976 + H 5 2 1 2.044516 84.018 201.396 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.977e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.009 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -644.6745475352 0.000000000000 0.00227068 0.00008657 0.0170615 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -644.67478879 -0.0002412574 0.001051 0.001051 0.007197 0.000261 + *** Restarting incremental Fock matrix formation *** + 2 -644.67558452 -0.0007957250 0.001348 0.001785 0.002938 0.000101 + 3 -644.67568402 -0.0000994998 0.000634 0.001385 0.001878 0.000069 + 4 -644.67570275 -0.0000187331 0.000101 0.000195 0.000304 0.000010 + 5 -644.67570344 -0.0000006849 0.000051 0.000188 0.000316 0.000010 + 6 -644.67570366 -0.0000002255 0.000024 0.000028 0.000069 0.000003 + 7 -644.67570368 -0.0000000182 0.000012 0.000009 0.000025 0.000001 + 8 -644.67570368 -0.0000000049 0.000005 0.000012 0.000013 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -644.67570369 Eh -17542.51774 eV + Last Energy change ... -9.4906e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.8823e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 47 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675703685075 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000170486 0.000122791 0.000012216 + 2 C : 0.000342225 0.000108851 -0.000016288 + 3 C : -0.000015718 -0.000104006 0.000015647 + 4 C : -0.000118956 0.000029989 -0.000006563 + 5 C : 0.000015858 -0.000015494 0.000041865 + 6 C : 0.000043391 0.000139367 0.000001455 + 7 C : -0.000273001 -0.000247925 0.000062061 + 8 O : 0.000021124 0.000021783 -0.000063426 + 9 O : -0.000094395 0.000096075 -0.000064288 + 10 O : 0.000164291 0.000019609 0.000022270 + 11 C : -0.000130029 -0.000140468 0.000049658 + 12 C : 0.000147710 -0.000213895 0.000217044 + 13 O : -0.000008986 0.000167588 -0.000233403 + 14 H : -0.000043356 0.000018228 0.000002513 + 15 H : -0.000086282 -0.000057825 0.000005750 + 16 H : -0.000102253 -0.000054404 -0.000002190 + 17 H : 0.000007931 0.000023657 0.000007771 + 18 H : -0.000002542 0.000007735 -0.000012284 + 19 H : 0.000006101 0.000028073 -0.000025493 + 20 H : -0.000018066 0.000018447 -0.000015310 + 21 H : -0.000025532 0.000031823 0.000000997 + +Norm of the cartesian gradient ... 0.000828398 +RMS gradient ... 0.000104368 +MAX gradient ... 0.000342225 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.420 sec + +One electron gradient .... 0.306 sec ( 0.8%) +Prescreening matrices .... 0.074 sec ( 0.2%) +Two electron gradient .... 35.529 sec ( 97.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675703685 Eh +Current gradient norm .... 0.000828398 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999739137 +Lowest eigenvalues of augmented Hessian: + -0.000001832 0.001710112 0.013402772 0.020012755 0.021182815 +Length of the computed step .... 0.022845780 +The final length of the internal step .... 0.022845780 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0023689970 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0042575427 RMS(Int)= 0.6507583999 + Iter 1: RMS(Cart)= 0.0000175434 RMS(Int)= 0.0000098058 + Iter 2: RMS(Cart)= 0.0000001218 RMS(Int)= 0.0000000549 + Iter 3: RMS(Cart)= 0.0000000011 RMS(Int)= 0.0000000006 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000896 0.00000500 NO + RMS gradient 0.00005485 0.00010000 YES + MAX gradient 0.00019799 0.00030000 YES + RMS step 0.00236900 0.00200000 NO + MAX step 0.00838296 0.00400000 NO + .................................................... + Max(Bonds) 0.0001 Max(Angles) 0.03 + Max(Dihed) 0.48 Max(Improp) 0.00 + ----------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3812 -0.000051 -0.0000 1.3812 + 2. B(C 3,C 2) 1.3880 0.000052 0.0000 1.3880 + 3. B(C 3,C 1) 1.3839 -0.000095 0.0000 1.3839 + 4. B(C 5,C 0) 1.3962 0.000053 0.0000 1.3962 + 5. B(C 6,C 5) 1.3935 -0.000010 -0.0000 1.3935 + 6. B(C 6,C 1) 1.3828 0.000121 0.0000 1.3828 + 7. B(C 10,C 5) 1.4759 0.000067 -0.0001 1.4759 + 8. B(C 10,O 9) 1.3496 -0.000124 0.0001 1.3497 + 9. B(C 10,O 7) 1.2158 -0.000027 -0.0000 1.2158 + 10. B(C 11,O 8) 1.2050 -0.000074 0.0000 1.2051 + 11. B(C 11,C 4) 1.4875 0.000014 -0.0000 1.4875 + 12. B(O 12,C 11) 1.3700 0.000091 -0.0001 1.3699 + 13. B(O 12,C 6) 1.3894 -0.000005 0.0000 1.3895 + 14. B(H 13,O 9) 0.9547 0.000001 -0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 0.000010 -0.0000 1.0706 + 16. B(H 15,C 1) 1.0706 0.000008 -0.0000 1.0706 + 17. B(H 16,C 2) 1.0716 0.000009 -0.0000 1.0716 + 18. B(H 17,C 3) 1.0724 0.000008 -0.0000 1.0724 + 19. B(H 18,C 4) 1.0813 -0.000013 0.0000 1.0814 + 20. B(H 19,C 4) 1.0779 0.000002 0.0000 1.0779 + 21. B(H 20,C 4) 1.0819 0.000026 -0.0001 1.0819 + 22. A(C 5,C 0,H 14) 117.95 -0.000114 0.00 117.96 + 23. A(C 2,C 0,C 5) 121.33 0.000018 0.00 121.33 + 24. A(C 2,C 0,H 14) 120.72 0.000096 -0.01 120.71 + 25. A(C 3,C 1,C 6) 120.07 0.000074 -0.00 120.06 + 26. A(C 6,C 1,H 15) 118.48 -0.000153 0.00 118.48 + 27. A(C 3,C 1,H 15) 121.45 0.000080 0.00 121.45 + 28. A(C 3,C 2,H 16) 120.45 -0.000009 -0.00 120.45 + 29. A(C 0,C 2,H 16) 120.04 0.000032 -0.00 120.04 + 30. A(C 0,C 2,C 3) 119.51 -0.000023 0.00 119.51 + 31. A(C 1,C 3,H 17) 119.64 -0.000008 0.00 119.65 + 32. A(C 1,C 3,C 2) 120.08 -0.000001 -0.00 120.08 + 33. A(C 2,C 3,H 17) 120.28 0.000009 -0.00 120.28 + 34. A(H 18,C 4,H 20) 107.78 -0.000012 0.00 107.78 + 35. A(C 11,C 4,H 20) 109.99 0.000002 0.02 110.01 + 36. A(H 18,C 4,H 19) 110.20 0.000006 -0.02 110.18 + 37. A(C 11,C 4,H 19) 109.76 0.000029 -0.00 109.76 + 38. A(H 19,C 4,H 20) 109.96 -0.000034 0.02 109.98 + 39. A(C 11,C 4,H 18) 109.12 0.000010 -0.02 109.10 + 40. A(C 0,C 5,C 10) 116.00 -0.000043 0.00 116.00 + 41. A(C 0,C 5,C 6) 118.16 0.000041 -0.00 118.15 + 42. A(C 6,C 5,C 10) 125.84 0.000002 0.00 125.85 + 43. A(C 5,C 6,O 12) 122.79 0.000198 0.02 122.81 + 44. A(C 1,C 6,O 12) 116.26 -0.000089 -0.02 116.24 + 45. A(C 1,C 6,C 5) 120.86 -0.000109 0.01 120.86 + 46. A(C 10,O 9,H 13) 112.28 0.000082 -0.01 112.27 + 47. A(O 7,C 10,O 9) 120.19 0.000077 -0.00 120.19 + 48. A(C 5,C 10,O 9) 116.13 -0.000079 -0.00 116.13 + 49. A(C 5,C 10,O 7) 123.67 0.000001 0.00 123.68 + 50. A(C 4,C 11,O 12) 110.68 -0.000047 0.00 110.68 + 51. A(C 4,C 11,O 8) 126.96 -0.000060 0.00 126.97 + 52. A(O 8,C 11,O 12) 122.34 0.000105 -0.01 122.34 + 53. A(C 6,O 12,C 11) 123.23 -0.000169 0.03 123.25 + 54. D(C 3,C 2,C 0,H 14) 179.82 -0.000005 0.01 179.83 + 55. D(H 16,C 2,C 0,C 5) -179.99 -0.000005 0.01 -179.98 + 56. D(H 16,C 2,C 0,H 14) -0.13 -0.000007 0.02 -0.11 + 57. D(C 3,C 2,C 0,C 5) -0.05 -0.000003 0.01 -0.04 + 58. D(H 17,C 3,C 1,C 6) -179.94 -0.000001 -0.01 -179.94 + 59. D(C 1,C 3,C 2,H 16) -179.79 0.000005 0.01 -179.78 + 60. D(C 2,C 3,C 1,C 6) -0.05 0.000002 -0.03 -0.08 + 61. D(H 17,C 3,C 2,H 16) 0.09 0.000007 -0.01 0.09 + 62. D(H 17,C 3,C 2,C 0) -179.85 0.000005 -0.00 -179.85 + 63. D(C 2,C 3,C 1,H 15) -179.83 0.000001 -0.02 -179.85 + 64. D(H 17,C 3,C 1,H 15) 0.29 -0.000002 -0.01 0.28 + 65. D(C 1,C 3,C 2,C 0) 0.27 0.000003 0.01 0.28 + 66. D(C 6,C 5,C 0,H 14) 179.76 0.000000 -0.02 179.73 + 67. D(C 10,C 5,C 0,C 2) 179.39 -0.000008 -0.02 179.37 + 68. D(C 6,C 5,C 0,C 2) -0.37 -0.000001 -0.02 -0.40 + 69. D(C 10,C 5,C 0,H 14) -0.48 -0.000006 -0.02 -0.50 + 70. D(O 12,C 6,C 5,C 10) -2.62 0.000010 0.03 -2.59 + 71. D(C 1,C 6,C 5,C 10) -179.15 0.000013 0.01 -179.14 + 72. D(C 1,C 6,C 5,C 0) 0.59 0.000005 0.01 0.60 + 73. D(O 12,C 6,C 1,H 15) 2.65 -0.000012 -0.02 2.63 + 74. D(O 12,C 6,C 1,C 3) -177.14 -0.000013 -0.01 -177.15 + 75. D(O 12,C 6,C 5,C 0) 177.12 0.000002 0.04 177.16 + 76. D(C 5,C 6,C 1,H 15) 179.40 -0.000004 0.01 179.41 + 77. D(C 5,C 6,C 1,C 3) -0.39 -0.000006 0.01 -0.37 + 78. D(O 7,C 10,O 9,H 13) 1.70 0.000018 0.00 1.70 + 79. D(C 5,C 10,O 9,H 13) -178.79 0.000004 -0.04 -178.83 + 80. D(O 9,C 10,C 5,C 6) 0.40 -0.000034 0.48 0.89 + 81. D(O 9,C 10,C 5,C 0) -179.34 -0.000027 0.48 -178.87 + 82. D(O 7,C 10,C 5,C 6) 179.90 -0.000049 0.43 180.33 + 83. D(O 7,C 10,C 5,C 0) 0.15 -0.000041 0.43 0.58 + 84. D(O 8,C 11,C 4,H 18) -120.12 -0.000068 0.39 -119.73 + 85. D(O 12,C 11,C 4,H 20) -56.60 0.000022 0.32 -56.29 + 86. D(O 12,C 11,C 4,H 19) -177.71 0.000045 0.28 -177.43 + 87. D(O 12,C 11,C 4,H 18) 61.43 0.000014 0.32 61.75 + 88. D(O 8,C 11,C 4,H 20) 121.84 -0.000060 0.39 122.23 + 89. D(O 8,C 11,C 4,H 19) 0.73 -0.000037 0.36 1.09 + 90. D(C 6,O 12,C 11,O 8) 8.84 0.000034 -0.03 8.81 + 91. D(C 6,O 12,C 11,C 4) -172.63 -0.000046 0.04 -172.59 + 92. D(C 11,O 12,C 6,C 5) 74.25 -0.000017 -0.29 73.96 + 93. D(C 11,O 12,C 6,C 1) -109.07 -0.000021 -0.26 -109.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082587 -0.166712 0.312648 + C 0.765537 2.095681 -0.567918 + C 2.805741 0.972496 0.017897 + C 2.142208 2.107499 -0.427264 + C -3.626067 0.920950 -0.038020 + C 0.693840 -0.201473 0.172863 + C 0.048221 0.952502 -0.266731 + O 0.644559 -2.465442 0.893100 + O -1.941180 1.183108 1.668724 + O -1.298002 -1.526518 0.349706 + C 0.041839 -1.482780 0.506626 + C -2.249548 1.043126 0.512237 + O -1.321261 1.008676 -0.494632 + H -1.663918 -2.372800 0.597460 + H 2.574934 -1.053679 0.654789 + H 0.231707 2.957636 -0.911652 + H 3.871174 0.976071 0.132345 + H 2.691759 2.997952 -0.661877 + H -3.722993 -0.031704 -0.540426 + H -4.345714 0.994922 0.760997 + H -3.803244 1.699169 -0.768353 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.935520 -0.315039 0.590818 + 1 C 6.0000 0 12.011 1.446655 3.960263 -1.073210 + 2 C 6.0000 0 12.011 5.302083 1.837752 0.033820 + 3 C 6.0000 0 12.011 4.048186 3.982597 -0.807412 + 4 C 6.0000 0 12.011 -6.852274 1.740342 -0.071847 + 5 C 6.0000 0 12.011 1.311168 -0.380730 0.326664 + 6 C 6.0000 0 12.011 0.091124 1.799969 -0.504049 + 7 O 8.0000 0 15.999 1.218040 -4.659010 1.687715 + 8 O 8.0000 0 15.999 -3.668299 2.235750 3.153432 + 9 O 8.0000 0 15.999 -2.452868 -2.884701 0.660848 + 10 C 6.0000 0 12.011 0.079064 -2.802047 0.957384 + 11 C 6.0000 0 12.011 -4.251029 1.971222 0.967989 + 12 O 8.0000 0 15.999 -2.496822 1.906122 -0.934718 + 13 H 1.0000 0 1.008 -3.144349 -4.483943 1.129036 + 14 H 1.0000 0 1.008 4.865920 -1.991165 1.237372 + 15 H 1.0000 0 1.008 0.437863 5.589121 -1.722773 + 16 H 1.0000 0 1.008 7.315458 1.844506 0.250096 + 17 H 1.0000 0 1.008 5.086687 5.665309 -1.250766 + 18 H 1.0000 0 1.008 -7.035437 -0.059912 -1.021256 + 19 H 1.0000 0 1.008 -8.212209 1.880131 1.438075 + 20 H 1.0000 0 1.008 -7.187089 3.210963 -1.451977 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.761962 0.000 0.000 + C 1 2 0 1.381168 60.397 0.000 + C 2 1 3 1.383888 60.015 0.140 + C 2 1 3 4.576786 102.146 187.491 + C 1 2 3 1.396197 60.933 180.099 + C 2 1 3 1.382792 60.049 180.204 + O 6 1 2 2.376284 90.802 179.722 + O 5 2 1 2.412581 51.968 63.804 + O 8 6 1 2.224950 62.744 180.861 + C 8 6 1 1.215837 31.121 180.521 + C 9 5 2 1.205051 29.511 343.450 + O 12 9 5 1.369922 122.336 178.361 + H 10 8 6 0.954709 84.098 181.246 + H 1 2 3 1.070597 178.889 181.330 + H 2 1 3 1.070558 178.511 170.592 + H 3 1 2 1.071568 120.036 179.920 + H 4 2 1 1.072360 119.647 179.991 + H 5 2 1 1.081367 104.971 308.283 + H 5 2 1 1.077864 135.142 89.095 + H 5 2 1 1.081852 83.935 201.455 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219352 0.000 0.000 + C 1 2 0 2.610029 60.397 0.000 + C 2 1 3 2.615169 60.015 0.140 + C 2 1 3 8.648873 102.146 187.491 + C 1 2 3 2.638430 60.933 180.099 + C 2 1 3 2.613098 60.049 180.204 + O 6 1 2 4.490526 90.802 179.722 + O 5 2 1 4.559117 51.968 63.804 + O 8 6 1 4.204545 62.744 180.861 + C 8 6 1 2.297599 31.121 180.521 + C 9 5 2 2.277216 29.511 343.450 + O 12 9 5 2.588778 122.336 178.361 + H 10 8 6 1.804139 84.098 181.246 + H 1 2 3 2.023135 178.889 181.330 + H 2 1 3 2.023061 178.511 170.592 + H 3 1 2 2.024969 120.036 179.920 + H 4 2 1 2.026466 119.647 179.991 + H 5 2 1 2.043488 104.971 308.283 + H 5 2 1 2.036867 135.142 89.095 + H 5 2 1 2.044404 83.935 201.455 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.976e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.010 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67562126 -644.6756212586 0.001096 0.001096 0.002031 0.000079 + *** Restarting incremental Fock matrix formation *** + 1 -644.67568810 -0.0000668437 0.000451 0.000556 0.001051 0.000038 + 2 -644.67570255 -0.0000144521 0.000198 0.000396 0.000593 0.000024 + 3 -644.67570497 -0.0000024131 0.000037 0.000062 0.000108 0.000004 + 4 -644.67570505 -0.0000000821 0.000019 0.000064 0.000115 0.000003 + 5 -644.67570508 -0.0000000284 0.000004 0.000008 0.000026 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -644.67570508 Eh -17542.51778 eV + Last Energy change ... -1.7001e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1347e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 34 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675705079688 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 21 +Basis set dimensions ... 133 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000168235 0.000117475 -0.000009676 + 2 C : 0.000300908 0.000113739 -0.000006830 + 3 C : -0.000011658 -0.000114099 0.000037323 + 4 C : -0.000109190 0.000034774 -0.000036813 + 5 C : 0.000019263 -0.000032709 0.000020852 + 6 C : 0.000002458 0.000131321 0.000011400 + 7 C : -0.000192948 -0.000277102 0.000076147 + 8 O : 0.000012082 0.000016754 -0.000037275 + 9 O : -0.000063964 0.000056220 -0.000057289 + 10 O : 0.000109418 0.000010673 0.000002453 + 11 C : -0.000069323 -0.000101766 0.000027101 + 12 C : 0.000084231 -0.000105708 0.000193229 + 13 O : -0.000005573 0.000144138 -0.000194930 + 14 H : -0.000035851 0.000020043 -0.000002214 + 15 H : -0.000079489 -0.000044936 0.000003547 + 16 H : -0.000096670 -0.000048607 -0.000002447 + 17 H : 0.000000366 0.000024010 0.000004112 + 18 H : -0.000000222 0.000003097 -0.000004851 + 19 H : -0.000003506 0.000017269 -0.000015463 + 20 H : -0.000012402 0.000011683 -0.000010329 + 21 H : -0.000016165 0.000023731 0.000001953 + +Norm of the cartesian gradient ... 0.000701952 +RMS gradient ... 0.000088438 +MAX gradient ... 0.000300908 + +------- +TIMINGS +------- + +Total SCF gradient time ... 36.883 sec + +One electron gradient .... 0.316 sec ( 0.9%) +Prescreening matrices .... 0.077 sec ( 0.2%) +Two electron gradient .... 35.958 sec ( 97.5%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 93 +Current Energy .... -644.675705080 Eh +Current gradient norm .... 0.000701952 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999814165 +Lowest eigenvalues of augmented Hessian: + -0.000001529 0.001490367 0.013188794 0.017430180 0.021193169 +Length of the computed step .... 0.019281457 +The final length of the internal step .... 0.019281457 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0019993940 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0033513554 RMS(Int)= 0.0019995584 + Iter 1: RMS(Cart)= 0.0000114558 RMS(Int)= 0.0000063730 + Iter 2: RMS(Cart)= 0.0000000649 RMS(Int)= 0.0000000294 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|--------------------- + Item value Tolerance Converged + ----------------------------------------------------------------- + Energy change -0.00000139 0.00000500 YES + RMS gradient 0.00004607 0.00010000 YES + MAX gradient 0.00016800 0.00030000 YES + RMS step 0.00199939 0.00200000 YES + MAX step 0.00747317 0.00400000 NO + .................................................... + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.43 Max(Improp) 0.00 + ----------------------------------------------------------------- + + The energies and gradients are converged + and the convergence on bond distances, angles, dihedrals and impropers + is acceptable. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.3812 -0.000057 0.0001 1.3812 + 2. B(C 3,C 2) 1.3880 0.000059 -0.0001 1.3880 + 3. B(C 3,C 1) 1.3839 -0.000086 0.0001 1.3840 + 4. B(C 5,C 0) 1.3962 0.000054 -0.0001 1.3961 + 5. B(C 6,C 5) 1.3935 -0.000052 0.0001 1.3935 + 6. B(C 6,C 1) 1.3828 0.000113 -0.0001 1.3827 + 7. B(C 10,C 5) 1.4759 0.000038 -0.0001 1.4758 + 8. B(C 10,O 9) 1.3497 -0.000074 0.0001 1.3498 + 9. B(C 10,O 7) 1.2158 -0.000019 0.0000 1.2158 + 10. B(C 11,O 8) 1.2051 -0.000065 0.0001 1.2051 + 11. B(C 11,C 4) 1.4875 0.000011 -0.0000 1.4874 + 12. B(O 12,C 11) 1.3699 0.000092 -0.0002 1.3698 + 13. B(O 12,C 6) 1.3895 0.000013 0.0000 1.3895 + 14. B(H 13,O 9) 0.9547 -0.000005 0.0000 0.9547 + 15. B(H 14,C 0) 1.0706 0.000002 -0.0000 1.0706 + 16. B(H 15,C 1) 1.0706 0.000010 -0.0000 1.0705 + 17. B(H 16,C 2) 1.0716 0.000001 -0.0000 1.0716 + 18. B(H 17,C 3) 1.0724 0.000004 -0.0000 1.0724 + 19. B(H 18,C 4) 1.0814 -0.000008 0.0000 1.0814 + 20. B(H 19,C 4) 1.0779 0.000001 0.0000 1.0779 + 21. B(H 20,C 4) 1.0819 0.000018 -0.0001 1.0818 + 22. A(C 5,C 0,H 14) 117.96 -0.000100 0.03 117.98 + 23. A(C 2,C 0,C 5) 121.33 0.000016 -0.00 121.33 + 24. A(C 2,C 0,H 14) 120.71 0.000084 -0.02 120.69 + 25. A(C 3,C 1,C 6) 120.06 0.000056 -0.01 120.05 + 26. A(C 6,C 1,H 15) 118.48 -0.000137 0.03 118.51 + 27. A(C 3,C 1,H 15) 121.45 0.000081 -0.02 121.43 + 28. A(C 3,C 2,H 16) 120.45 -0.000012 0.00 120.46 + 29. A(C 0,C 2,H 16) 120.04 0.000031 -0.01 120.03 + 30. A(C 0,C 2,C 3) 119.51 -0.000019 0.00 119.52 + 31. A(C 1,C 3,H 17) 119.65 0.000001 0.00 119.65 + 32. A(C 1,C 3,C 2) 120.08 -0.000007 0.00 120.08 + 33. A(C 2,C 3,H 17) 120.28 0.000007 -0.00 120.27 + 34. A(H 18,C 4,H 20) 107.78 -0.000008 0.01 107.79 + 35. A(C 11,C 4,H 20) 110.01 -0.000003 0.02 110.03 + 36. A(H 18,C 4,H 19) 110.18 -0.000001 -0.02 110.17 + 37. A(C 11,C 4,H 19) 109.76 0.000017 -0.01 109.75 + 38. A(H 19,C 4,H 20) 109.98 -0.000023 0.02 110.00 + 39. A(C 11,C 4,H 18) 109.10 0.000017 -0.02 109.07 + 40. A(C 0,C 5,C 10) 116.00 -0.000014 -0.00 116.00 + 41. A(C 0,C 5,C 6) 118.15 0.000033 -0.01 118.14 + 42. A(C 6,C 5,C 10) 125.85 -0.000019 0.01 125.86 + 43. A(C 5,C 6,O 12) 122.81 0.000168 -0.02 122.80 + 44. A(C 1,C 6,O 12) 116.24 -0.000089 -0.00 116.24 + 45. A(C 1,C 6,C 5) 120.86 -0.000079 0.02 120.88 + 46. A(C 10,O 9,H 13) 112.27 0.000072 -0.03 112.25 + 47. A(O 7,C 10,O 9) 120.19 0.000065 -0.02 120.17 + 48. A(C 5,C 10,O 9) 116.13 -0.000082 0.02 116.14 + 49. A(C 5,C 10,O 7) 123.68 0.000017 -0.00 123.68 + 50. A(C 4,C 11,O 12) 110.68 -0.000035 0.01 110.69 + 51. A(C 4,C 11,O 8) 126.97 -0.000035 0.01 126.97 + 52. A(O 8,C 11,O 12) 122.34 0.000069 -0.01 122.32 + 53. A(C 6,O 12,C 11) 123.25 -0.000139 0.04 123.29 + 54. D(C 3,C 2,C 0,H 14) 179.83 -0.000009 0.04 179.87 + 55. D(H 16,C 2,C 0,C 5) -179.98 -0.000004 0.02 -179.96 + 56. D(H 16,C 2,C 0,H 14) -0.11 -0.000007 0.03 -0.08 + 57. D(C 3,C 2,C 0,C 5) -0.04 -0.000006 0.03 -0.01 + 58. D(H 17,C 3,C 1,C 6) -179.94 -0.000000 -0.01 -179.95 + 59. D(C 1,C 3,C 2,H 16) -179.78 0.000007 -0.01 -179.79 + 60. D(C 2,C 3,C 1,C 6) -0.08 -0.000005 -0.00 -0.08 + 61. D(H 17,C 3,C 2,H 16) 0.09 0.000002 -0.01 0.08 + 62. D(H 17,C 3,C 2,C 0) -179.85 0.000005 -0.02 -179.87 + 63. D(C 2,C 3,C 1,H 15) -179.85 -0.000004 -0.01 -179.86 + 64. D(H 17,C 3,C 1,H 15) 0.28 0.000001 -0.01 0.27 + 65. D(C 1,C 3,C 2,C 0) 0.28 0.000010 -0.02 0.26 + 66. D(C 6,C 5,C 0,H 14) 179.73 0.000000 -0.02 179.71 + 67. D(C 10,C 5,C 0,C 2) 179.37 -0.000015 0.03 179.40 + 68. D(C 6,C 5,C 0,C 2) -0.40 -0.000003 -0.01 -0.41 + 69. D(C 10,C 5,C 0,H 14) -0.50 -0.000012 0.02 -0.47 + 70. D(O 12,C 6,C 5,C 10) -2.59 0.000020 -0.05 -2.64 + 71. D(C 1,C 6,C 5,C 10) -179.14 0.000021 -0.06 -179.20 + 72. D(C 1,C 6,C 5,C 0) 0.60 0.000007 -0.01 0.59 + 73. D(O 12,C 6,C 1,H 15) 2.63 -0.000012 0.01 2.65 + 74. D(O 12,C 6,C 1,C 3) -177.15 -0.000012 0.01 -177.14 + 75. D(O 12,C 6,C 5,C 0) 177.16 0.000007 -0.00 177.16 + 76. D(C 5,C 6,C 1,H 15) 179.41 -0.000004 0.02 179.43 + 77. D(C 5,C 6,C 1,C 3) -0.37 -0.000004 0.02 -0.36 + 78. D(O 7,C 10,O 9,H 13) 1.70 0.000015 -0.02 1.68 + 79. D(C 5,C 10,O 9,H 13) -178.83 -0.000001 -0.04 -178.87 + 80. D(O 9,C 10,C 5,C 6) 0.89 -0.000013 0.43 1.31 + 81. D(O 9,C 10,C 5,C 0) -178.87 -0.000000 0.38 -178.49 + 82. D(O 7,C 10,C 5,C 6) -179.67 -0.000030 0.40 -179.27 + 83. D(O 7,C 10,C 5,C 0) 0.58 -0.000017 0.36 0.94 + 84. D(O 8,C 11,C 4,H 18) -119.73 -0.000036 0.35 -119.38 + 85. D(O 12,C 11,C 4,H 20) -56.29 0.000006 0.26 -56.03 + 86. D(O 12,C 11,C 4,H 19) -177.43 0.000025 0.23 -177.21 + 87. D(O 12,C 11,C 4,H 18) 61.75 0.000005 0.26 62.01 + 88. D(O 8,C 11,C 4,H 20) 122.23 -0.000035 0.35 122.58 + 89. D(O 8,C 11,C 4,H 19) 1.09 -0.000017 0.31 1.40 + 90. D(C 6,O 12,C 11,O 8) 8.81 0.000033 -0.09 8.72 + 91. D(C 6,O 12,C 11,C 4) -172.59 -0.000008 -0.01 -172.60 + 92. D(C 11,O 12,C 6,C 5) 73.96 -0.000004 -0.15 73.81 + 93. D(C 11,O 12,C 6,C 1) -109.34 -0.000005 -0.14 -109.48 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 12 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.082345 -0.166626 0.312225 + C 0.765728 2.096387 -0.567787 + C 2.805834 0.972259 0.016728 + C 2.142589 2.107554 -0.427899 + C -3.626108 0.921115 -0.037837 + C 0.693584 -0.200870 0.173110 + C 0.048363 0.953472 -0.266334 + O 0.642968 -2.462186 0.901249 + O -1.941351 1.177405 1.670056 + O -1.297878 -1.527659 0.344498 + C 0.041196 -1.481526 0.508257 + C -2.249714 1.041846 0.512976 + O -1.321218 1.010000 -0.493573 + H -1.663493 -2.373822 0.593116 + H 2.574901 -1.053421 0.654512 + H 0.232422 2.958836 -0.911033 + H 3.871352 0.975225 0.130379 + H 2.692448 2.997745 -0.662759 + H -3.723970 -0.032338 -0.538639 + H -4.345977 0.996996 0.760804 + H -3.801842 1.698289 -0.769529 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 3.935062 -0.314878 0.590021 + 1 C 6.0000 0 12.011 1.447017 3.961597 -1.072962 + 2 C 6.0000 0 12.011 5.302258 1.837303 0.031611 + 3 C 6.0000 0 12.011 4.048907 3.982699 -0.808613 + 4 C 6.0000 0 12.011 -6.852350 1.740654 -0.071502 + 5 C 6.0000 0 12.011 1.310684 -0.379590 0.327130 + 6 C 6.0000 0 12.011 0.091394 1.801800 -0.503299 + 7 O 8.0000 0 15.999 1.215033 -4.652858 1.703113 + 8 O 8.0000 0 15.999 -3.668622 2.224973 3.155948 + 9 O 8.0000 0 15.999 -2.452633 -2.886857 0.651008 + 10 C 6.0000 0 12.011 0.077849 -2.799678 0.960467 + 11 C 6.0000 0 12.011 -4.251343 1.968803 0.969384 + 12 O 8.0000 0 15.999 -2.496740 1.908624 -0.932718 + 13 H 1.0000 0 1.008 -3.143546 -4.485874 1.120827 + 14 H 1.0000 0 1.008 4.865858 -1.990677 1.236849 + 15 H 1.0000 0 1.008 0.439214 5.591390 -1.721603 + 16 H 1.0000 0 1.008 7.315795 1.842908 0.246381 + 17 H 1.0000 0 1.008 5.087989 5.664917 -1.252433 + 18 H 1.0000 0 1.008 -7.037284 -0.061110 -1.017881 + 19 H 1.0000 0 1.008 -8.212706 1.884050 1.437711 + 20 H 1.0000 0 1.008 -7.184441 3.209302 -1.454198 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.762088 0.000 0.000 + C 1 2 0 1.381237 60.394 0.000 + C 2 1 3 1.383994 60.013 0.129 + C 2 1 3 4.577154 102.129 187.438 + C 1 2 3 1.396131 60.935 180.118 + C 2 1 3 1.382657 60.040 180.180 + O 6 1 2 2.376194 90.802 179.923 + O 5 2 1 2.412672 52.023 63.649 + O 8 6 1 2.224903 62.753 181.196 + C 8 6 1 1.215840 31.121 180.841 + C 9 5 2 1.205113 29.507 343.521 + O 12 9 5 1.369766 122.324 178.457 + H 10 8 6 0.954713 84.067 181.217 + H 1 2 3 1.070596 178.916 180.195 + H 2 1 3 1.070538 178.535 171.025 + H 3 1 2 1.071566 120.029 179.922 + H 4 2 1 1.072354 119.648 179.999 + H 5 2 1 1.081412 105.046 308.382 + H 5 2 1 1.077867 135.116 89.260 + H 5 2 1 1.081784 83.863 201.569 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 5.219590 0.000 0.000 + C 1 2 0 2.610159 60.394 0.000 + C 2 1 3 2.615369 60.013 0.129 + C 2 1 3 8.649567 102.129 187.438 + C 1 2 3 2.638305 60.935 180.118 + C 2 1 3 2.612844 60.040 180.180 + O 6 1 2 4.490357 90.802 179.923 + O 5 2 1 4.559290 52.023 63.649 + O 8 6 1 4.204457 62.753 181.196 + C 8 6 1 2.297605 31.121 180.841 + C 9 5 2 2.277333 29.507 343.521 + O 12 9 5 2.588483 122.324 178.457 + H 10 8 6 1.804146 84.067 181.217 + H 1 2 3 2.023134 178.916 180.195 + H 2 1 3 2.023024 178.535 171.025 + H 3 1 2 2.024967 120.029 179.922 + H 4 2 1 2.026456 119.648 179.999 + H 5 2 1 2.043573 105.046 308.382 + H 5 2 1 2.036873 135.116 89.260 + H 5 2 1 2.044275 83.863 201.569 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 10s4p contracted to 3s2p pattern {631/31} + Group 2 Type O : 10s4p contracted to 3s2p pattern {631/31} + Group 3 Type H : 4s contracted to 2s pattern {31} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7O basis set group => 2 +Atom 8O basis set group => 2 +Atom 9O basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12O basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H basis set group => 3 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 214 + # of primitive gaussian functions ... 318 + # of contracted shell ... 81 + # of contracted basis functions ... 133 + Highest angular momentum ... 1 + Maximum contraction depth ... 6 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.003 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 133 + Nuclear Repulsion ENuc .... 786.6234319033 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.975e-04 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.011 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -644.67565085 -644.6756508483 0.000944 0.000944 0.001527 0.000065 + *** Restarting incremental Fock matrix formation *** + 1 -644.67569487 -0.0000440226 0.000379 0.000467 0.000791 0.000031 + 2 -644.67570438 -0.0000095065 0.000167 0.000329 0.000468 0.000020 + 3 -644.67570596 -0.0000015855 0.000032 0.000047 0.000082 0.000003 + 4 -644.67570602 -0.0000000545 0.000017 0.000046 0.000093 0.000003 + 5 -644.67570603 -0.0000000172 0.000009 0.000009 0.000028 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -644.67570604 Eh -17542.51781 eV + +Components: +Nuclear Repulsion : 786.62343190 Eh 21405.11180 eV +Electronic Energy : -1431.29913794 Eh -38947.62960 eV + +One Electron Energy: -2442.03401571 Eh -66451.12388 eV +Two Electron Energy: 1010.73487777 Eh 27503.49427 eV + +Virial components: +Potential Energy : -1289.63547712 Eh -35092.76541 eV +Kinetic Energy : 644.95977109 Eh 17550.24761 eV +Virial Ratio : 1.99955956 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.8385e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8584e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4194e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.1037e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1116e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw) **** + **** DENSITY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (/lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.624316 -561.2162 + 1 2.0000 -20.620434 -561.1105 + 2 2.0000 -20.570455 -559.7506 + 3 2.0000 -20.569021 -559.7115 + 4 2.0000 -11.423581 -310.8514 + 5 2.0000 -11.415105 -310.6208 + 6 2.0000 -11.341644 -308.6218 + 7 2.0000 -11.277544 -306.8776 + 8 2.0000 -11.268830 -306.6405 + 9 2.0000 -11.266177 -306.5683 + 10 2.0000 -11.256831 -306.3139 + 11 2.0000 -11.254330 -306.2459 + 12 2.0000 -11.245428 -306.0037 + 13 2.0000 -1.498218 -40.7686 + 14 2.0000 -1.487540 -40.4780 + 15 2.0000 -1.391611 -37.8677 + 16 2.0000 -1.382649 -37.6238 + 17 2.0000 -1.191538 -32.4234 + 18 2.0000 -1.073238 -29.2043 + 19 2.0000 -1.064582 -28.9687 + 20 2.0000 -1.022195 -27.8153 + 21 2.0000 -0.925800 -25.1923 + 22 2.0000 -0.877431 -23.8761 + 23 2.0000 -0.837293 -22.7839 + 24 2.0000 -0.804462 -21.8905 + 25 2.0000 -0.734349 -19.9827 + 26 2.0000 -0.718642 -19.5552 + 27 2.0000 -0.699506 -19.0345 + 28 2.0000 -0.693736 -18.8775 + 29 2.0000 -0.674936 -18.3659 + 30 2.0000 -0.668253 -18.1841 + 31 2.0000 -0.647860 -17.6292 + 32 2.0000 -0.636071 -17.3084 + 33 2.0000 -0.625817 -17.0293 + 34 2.0000 -0.591342 -16.0912 + 35 2.0000 -0.585447 -15.9308 + 36 2.0000 -0.576766 -15.6946 + 37 2.0000 -0.561945 -15.2913 + 38 2.0000 -0.538652 -14.6575 + 39 2.0000 -0.522391 -14.2150 + 40 2.0000 -0.519538 -14.1374 + 41 2.0000 -0.487260 -13.2590 + 42 2.0000 -0.471613 -12.8332 + 43 2.0000 -0.464034 -12.6270 + 44 2.0000 -0.454437 -12.3659 + 45 2.0000 -0.365680 -9.9507 + 46 2.0000 -0.353622 -9.6226 + 47 0.0000 0.074344 2.0230 + 48 0.0000 0.127751 3.4763 + 49 0.0000 0.169790 4.6202 + 50 0.0000 0.211670 5.7598 + 51 0.0000 0.220069 5.9884 + 52 0.0000 0.233328 6.3492 + 53 0.0000 0.256847 6.9892 + 54 0.0000 0.285272 7.7626 + 55 0.0000 0.295490 8.0407 + 56 0.0000 0.313976 8.5437 + 57 0.0000 0.320131 8.7112 + 58 0.0000 0.330892 9.0040 + 59 0.0000 0.351111 9.5542 + 60 0.0000 0.371783 10.1167 + 61 0.0000 0.406133 11.0514 + 62 0.0000 0.421114 11.4591 + 63 0.0000 0.429285 11.6814 + 64 0.0000 0.457599 12.4519 + 65 0.0000 0.484908 13.1950 + 66 0.0000 0.498577 13.5670 + 67 0.0000 0.498840 13.5741 + 68 0.0000 0.538803 14.6616 + 69 0.0000 0.576460 15.6863 + 70 0.0000 0.601467 16.3668 + 71 0.0000 0.705396 19.1948 + 72 0.0000 0.716005 19.4835 + 73 0.0000 0.738431 20.0937 + 74 0.0000 0.745870 20.2962 + 75 0.0000 0.747928 20.3522 + 76 0.0000 0.758314 20.6348 + 77 0.0000 0.786753 21.4087 + 78 0.0000 0.798789 21.7361 + 79 0.0000 0.813319 22.1315 + 80 0.0000 0.815470 22.1901 + 81 0.0000 0.840638 22.8749 + 82 0.0000 0.846793 23.0424 + 83 0.0000 0.855682 23.2843 + 84 0.0000 0.861119 23.4322 + 85 0.0000 0.868182 23.6244 + 86 0.0000 0.874281 23.7904 + 87 0.0000 0.893501 24.3134 + 88 0.0000 0.925448 25.1827 + 89 0.0000 0.948112 25.7994 + 90 0.0000 0.953503 25.9461 + 91 0.0000 0.961270 26.1575 + 92 0.0000 0.994206 27.0537 + 93 0.0000 1.026990 27.9458 + 94 0.0000 1.044538 28.4233 + 95 0.0000 1.093942 29.7677 + 96 0.0000 1.114968 30.3398 + 97 0.0000 1.129131 30.7252 + 98 0.0000 1.137843 30.9623 + 99 0.0000 1.144254 31.1367 + 100 0.0000 1.157238 31.4900 + 101 0.0000 1.177787 32.0492 + 102 0.0000 1.208639 32.8887 + 103 0.0000 1.213007 33.0076 + 104 0.0000 1.225627 33.3510 + 105 0.0000 1.230174 33.4747 + 106 0.0000 1.240143 33.7460 + 107 0.0000 1.264510 34.4091 + 108 0.0000 1.268205 34.5096 + 109 0.0000 1.279472 34.8162 + 110 0.0000 1.290083 35.1049 + 111 0.0000 1.313186 35.7336 + 112 0.0000 1.342394 36.5284 + 113 0.0000 1.343744 36.5651 + 114 0.0000 1.361326 37.0436 + 115 0.0000 1.383930 37.6587 + 116 0.0000 1.434193 39.0264 + 117 0.0000 1.439021 39.1577 + 118 0.0000 1.481813 40.3222 + 119 0.0000 1.491887 40.5963 + 120 0.0000 1.543959 42.0133 + 121 0.0000 1.564994 42.5857 + 122 0.0000 1.592424 43.3321 + 123 0.0000 1.705527 46.4097 + 124 0.0000 1.717743 46.7422 + 125 0.0000 1.760824 47.9145 + 126 0.0000 1.834689 49.9244 + 127 0.0000 1.892681 51.5025 + 128 0.0000 2.072227 56.3882 + 129 0.0000 2.120047 57.6894 + 130 0.0000 2.225399 60.5562 + 131 0.0000 2.382287 64.8253 + 132 0.0000 2.413547 65.6760 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.160485 + 1 C : -0.210772 + 2 C : -0.209288 + 3 C : -0.165361 + 4 C : -0.518852 + 5 C : -0.131286 + 6 C : 0.432721 + 7 O : -0.555576 + 8 O : -0.541464 + 9 O : -0.752793 + 10 C : 0.807189 + 11 C : 0.781285 + 12 O : -0.787851 + 13 H : 0.447818 + 14 H : 0.271756 + 15 H : 0.231558 + 16 H : 0.218579 + 17 H : 0.221349 + 18 H : 0.215086 + 19 H : 0.203145 + 20 H : 0.203241 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.172404 s : 3.172404 + pz : 0.933070 p : 2.988081 + px : 0.952626 + py : 1.102385 + 1 C s : 3.165412 s : 3.165412 + pz : 1.046106 p : 3.045360 + px : 0.977795 + py : 1.021459 + 2 C s : 3.172742 s : 3.172742 + pz : 1.013805 p : 3.036545 + px : 1.120206 + py : 0.902535 + 3 C s : 3.180527 s : 3.180527 + pz : 0.942824 p : 2.984833 + px : 0.969913 + py : 1.072096 + 4 C s : 3.378449 s : 3.378449 + pz : 1.104975 p : 3.140402 + px : 0.894660 + py : 1.140767 + 5 C s : 3.124626 s : 3.124626 + pz : 1.101843 p : 3.006660 + px : 0.990687 + py : 0.914130 + 6 C s : 3.096486 s : 3.096486 + pz : 0.942502 p : 2.470793 + px : 0.550428 + py : 0.977863 + 7 O s : 3.958128 s : 3.958128 + pz : 1.456224 p : 4.597448 + px : 1.690207 + py : 1.451017 + 8 O s : 3.963925 s : 3.963925 + pz : 1.352627 p : 4.577540 + px : 1.784979 + py : 1.439933 + 9 O s : 3.925593 s : 3.925593 + pz : 1.850476 p : 4.827200 + px : 1.394719 + py : 1.582005 + 10 C s : 2.881063 s : 2.881063 + pz : 0.721979 p : 2.311748 + px : 0.669492 + py : 0.920277 + 11 C s : 2.974984 s : 2.974984 + pz : 0.689621 p : 2.243731 + px : 0.865573 + py : 0.688537 + 12 O s : 3.960026 s : 3.960026 + pz : 1.650700 p : 4.827825 + px : 1.320871 + py : 1.856254 + 13 H s : 0.552182 s : 0.552182 + 14 H s : 0.728244 s : 0.728244 + 15 H s : 0.768442 s : 0.768442 + 16 H s : 0.781421 s : 0.781421 + 17 H s : 0.778651 s : 0.778651 + 18 H s : 0.784914 s : 0.784914 + 19 H s : 0.796855 s : 0.796855 + 20 H s : 0.796759 s : 0.796759 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.053337 + 1 C : -0.140076 + 2 C : -0.135129 + 3 C : -0.072845 + 4 C : -0.335087 + 5 C : -0.122147 + 6 C : 0.198487 + 7 O : -0.371421 + 8 O : -0.346344 + 9 O : -0.399218 + 10 C : 0.383349 + 11 C : 0.386951 + 12 O : -0.320673 + 13 H : 0.329859 + 14 H : 0.155647 + 15 H : 0.142013 + 16 H : 0.132231 + 17 H : 0.133652 + 18 H : 0.150557 + 19 H : 0.138720 + 20 H : 0.144811 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.933617 s : 2.933617 + pz : 0.943573 p : 3.119720 + px : 1.070043 + py : 1.106104 + 1 C s : 2.933119 s : 2.933119 + pz : 1.043974 p : 3.206958 + px : 1.084530 + py : 1.078454 + 2 C s : 2.929900 s : 2.929900 + pz : 1.028259 p : 3.205229 + px : 1.109462 + py : 1.067509 + 3 C s : 2.937426 s : 2.937426 + pz : 0.953614 p : 3.135419 + px : 1.088382 + py : 1.093423 + 4 C s : 2.985945 s : 2.985945 + pz : 1.142392 p : 3.349142 + px : 1.046768 + py : 1.159981 + 5 C s : 2.902326 s : 2.902326 + pz : 1.091832 p : 3.219821 + px : 1.083854 + py : 1.044135 + 6 C s : 2.880773 s : 2.880773 + pz : 0.971938 p : 2.920739 + px : 0.851620 + py : 1.097181 + 7 O s : 3.621624 s : 3.621624 + pz : 1.468200 p : 4.749796 + px : 1.747025 + py : 1.534571 + 8 O s : 3.618606 s : 3.618606 + pz : 1.461903 p : 4.727738 + px : 1.826238 + py : 1.439597 + 9 O s : 3.553148 s : 3.553148 + pz : 1.839536 p : 4.846070 + px : 1.421892 + py : 1.584642 + 10 C s : 2.884261 s : 2.884261 + pz : 0.769923 p : 2.732390 + px : 0.913339 + py : 1.049128 + 11 C s : 2.902272 s : 2.902272 + pz : 0.988710 p : 2.710776 + px : 0.997914 + py : 0.724153 + 12 O s : 3.508727 s : 3.508727 + pz : 1.661355 p : 4.811946 + px : 1.312288 + py : 1.838303 + 13 H s : 0.670141 s : 0.670141 + 14 H s : 0.844353 s : 0.844353 + 15 H s : 0.857987 s : 0.857987 + 16 H s : 0.867769 s : 0.867769 + 17 H s : 0.866348 s : 0.866348 + 18 H s : 0.849443 s : 0.849443 + 19 H s : 0.861280 s : 0.861280 + 20 H s : 0.855189 s : 0.855189 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1605 6.0000 -0.1605 3.8460 3.8460 -0.0000 + 1 C 6.2108 6.0000 -0.2108 3.8476 3.8476 -0.0000 + 2 C 6.2093 6.0000 -0.2093 3.8430 3.8430 -0.0000 + 3 C 6.1654 6.0000 -0.1654 3.8434 3.8434 -0.0000 + 4 C 6.5189 6.0000 -0.5189 3.6741 3.6741 -0.0000 + 5 C 6.1313 6.0000 -0.1313 3.6870 3.6870 -0.0000 + 6 C 5.5673 6.0000 0.4327 3.6097 3.6097 -0.0000 + 7 O 8.5556 8.0000 -0.5556 1.8631 1.8631 -0.0000 + 8 O 8.5415 8.0000 -0.5415 1.8716 1.8716 0.0000 + 9 O 8.7528 8.0000 -0.7528 1.5924 1.5924 -0.0000 + 10 C 5.1928 6.0000 0.8072 3.6737 3.6737 -0.0000 + 11 C 5.2187 6.0000 0.7813 3.5243 3.5243 -0.0000 + 12 O 8.7879 8.0000 -0.7879 1.4582 1.4582 -0.0000 + 13 H 0.5522 1.0000 0.4478 0.7834 0.7834 -0.0000 + 14 H 0.7282 1.0000 0.2718 0.9105 0.9105 -0.0000 + 15 H 0.7684 1.0000 0.2316 0.9225 0.9225 -0.0000 + 16 H 0.7814 1.0000 0.2186 0.9282 0.9282 0.0000 + 17 H 0.7787 1.0000 0.2213 0.9259 0.9259 -0.0000 + 18 H 0.7849 1.0000 0.2151 0.9208 0.9208 -0.0000 + 19 H 0.7969 1.0000 0.2031 0.9244 0.9244 -0.0000 + 20 H 0.7968 1.0000 0.2032 0.9231 0.9231 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.4608 B( 0-C , 5-C ) : 1.3873 B( 0-C , 14-H ) : 0.9053 +B( 1-C , 3-C ) : 1.4370 B( 1-C , 6-C ) : 1.4424 B( 1-C , 15-H ) : 0.9270 +B( 2-C , 3-C ) : 1.4276 B( 2-C , 16-H ) : 0.9352 B( 3-C , 17-H ) : 0.9320 +B( 4-C , 11-C ) : 0.9063 B( 4-C , 18-H ) : 0.9326 B( 4-C , 19-H ) : 0.9451 +B( 4-C , 20-H ) : 0.9356 B( 5-C , 6-C ) : 1.3571 B( 5-C , 10-C ) : 0.9661 +B( 6-C , 12-O ) : 0.7044 B( 7-O , 10-C ) : 1.8127 B( 8-O , 11-C ) : 1.8439 +B( 9-O , 10-C ) : 0.8655 B( 9-O , 13-H ) : 0.7528 B( 11-C , 12-O ) : 0.7829 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 34 sec + +Total time .... 34.489 sec +Sum of individual times .... 34.485 sec (100.0%) + +Fock matrix formation .... 34.344 sec ( 99.6%) +Diagonalization .... 0.018 sec ( 0.1%) +Density matrix formation .... 0.004 sec ( 0.0%) +Population analysis .... 0.040 sec ( 0.1%) +Initial guess .... 0.028 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.026 sec ( 0.1%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.049 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -644.675706036270 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.gbw +Electron density file ... /lustre/scratch/tmp/pbs.5855568.nova/orca_aspirin_hf-5855568.nova/aspirin_hf.scfp.tmp + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.27198 -2.94486 1.35055 +Nuclear contribution : -2.52035 3.56056 -2.36980 + ----------------------------------------- +Total Dipole Moment : -0.24838 0.61570 -1.01925 + ----------------------------------------- +Magnitude (a.u.) : 1.21641 +Magnitude (Debye) : 3.09186 + + +Timings for individual modules: + +Sum of individual times ... 1118.748 sec (= 18.646 min) +GTO integral calculation ... 8.216 sec (= 0.137 min) 0.7 % +SCF iterations ... 662.997 sec (= 11.050 min) 59.3 % +SCF Gradient evaluation ... 443.200 sec (= 7.387 min) 39.6 % +Geometry relaxation ... 4.335 sec (= 0.072 min) 0.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 18 minutes 41 seconds 497 msec From 932f9c7d6a0619629b8eab95ad4289165a74ba1d Mon Sep 17 00:00:00 2001 From: "Karol M. langner" Date: Mon, 6 Jan 2014 23:14:20 +0100 Subject: [PATCH 6/9] Add my results for Molpro 2012.01 --- README.md | 16 +- kml-molpro-2012.1/b3lyp/aspirin.inp | 29 + kml-molpro-2012.1/b3lyp/aspirin.log | 15138 ++++++++++++++++++++++++++ kml-molpro-2012.1/b3lyp/aspirin.out | 1447 +++ kml-molpro-2012.1/b3lyp/aspirin.xml | 3896 +++++++ kml-molpro-2012.1/hf/aspirin.inp | 29 + kml-molpro-2012.1/hf/aspirin.log | 7264 ++++++++++++ kml-molpro-2012.1/hf/aspirin.out | 1415 +++ kml-molpro-2012.1/hf/aspirin.xml | 2708 +++++ 9 files changed, 31941 insertions(+), 1 deletion(-) create mode 100644 kml-molpro-2012.1/b3lyp/aspirin.inp create mode 100644 kml-molpro-2012.1/b3lyp/aspirin.log create mode 100644 kml-molpro-2012.1/b3lyp/aspirin.out create mode 100644 kml-molpro-2012.1/b3lyp/aspirin.xml create mode 100644 kml-molpro-2012.1/hf/aspirin.inp create mode 100644 kml-molpro-2012.1/hf/aspirin.log create mode 100644 kml-molpro-2012.1/hf/aspirin.out create mode 100644 kml-molpro-2012.1/hf/aspirin.xml diff --git a/README.md b/README.md index 16a3f88..5dde992 100644 --- a/README.md +++ b/README.md @@ -82,6 +82,13 @@ Karol Langner's results 0.0744 +NWChem 6.3 (2013-05-28)10 +110.87 +-644.675705246874 +-0.2605703 +-0.074348 + + NWChem 6.3 (2013-05-28)14 190.73 -644.67570661 @@ -118,11 +125,18 @@ Karol Langner's results -0.0607 +Molpro 2012.130 +221.34 +-644.146626995532 +-0.257339 +0.07435040 + + NWChem 6.3 (2013-05-28)42 261.6 -648.49569417 -0.2605703 --0.06439253 +-0.061160 Orca 2.9.126 diff --git a/kml-molpro-2012.1/b3lyp/aspirin.inp b/kml-molpro-2012.1/b3lyp/aspirin.inp new file mode 100644 index 0000000..e01d9d4 --- /dev/null +++ b/kml-molpro-2012.1/b3lyp/aspirin.inp @@ -0,0 +1,29 @@ +***, aspirin qmspeedtest +gprint,basis,orbital +basis=6-31g +geomtyp=xyz +geometry={ +C, 2.056390000, -0.165430000, 0.397270000 +C, 0.688900000, 2.028540000, -0.648160000 +C, 2.740710000, 1.023270000, 0.125330000 +C, 2.057340000, 2.117820000, -0.400160000 +C, -3.593960000, 1.032090000, 0.045890000 +C, 0.677380000, -0.275070000, 0.150970000 +C, 0.002740000, 0.842340000, -0.358870000 +O, 0.632930000, -2.545260000, 0.933600000 +O, -1.764520000, 1.432520000, 1.565710000 +O, -1.248940000, -1.684110000, 0.129750000 +C, 0.052780000, -1.588810000, 0.449580000 +C, -2.151990000, 1.128410000, 0.445130000 +O, -1.361670000, 0.828320000, -0.658250000 +H, -1.476520000, -2.601110000, 0.392320000 +H, 2.609480000, -1.011730000, 0.802840000 +H, 0.157080000, 2.882660000, -1.058230000 +H, 3.807770000, 1.091260000, 0.323640000 +H, 2.590440000, 3.040810000, -0.614050000 +H, -3.816400000, 0.020490000, -0.302870000 +H, -4.224800000, 1.245910000, 0.914400000 +H, -3.812960000, 1.765760000, -0.733320000 +} +optg,procedure=rundft +rundft={ks,b3lyp} diff --git a/kml-molpro-2012.1/b3lyp/aspirin.log b/kml-molpro-2012.1/b3lyp/aspirin.log new file mode 100644 index 0000000..d3633b6 --- /dev/null +++ b/kml-molpro-2012.1/b3lyp/aspirin.log @@ -0,0 +1,15138 @@ +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.009414383 -0.004318759 -0.000148137 + 2 0.000567590 0.000367875 -0.000962024 + 3 -0.004035678 0.006313945 -0.003375469 + 4 -0.001252834 -0.004278928 0.001689025 + 5 0.005038034 -0.001362852 -0.007749586 + 6 -0.001917345 0.008014742 -0.002906315 + 7 -0.022905673 -0.008778276 0.013527198 + 8 -0.021794807 0.026044928 -0.014508557 + 9 -0.014340550 0.000636829 0.000228350 + 10 0.024017851 0.007177205 0.002349795 + 11 -0.013191876 -0.037273890 0.009114432 + 12 0.039829436 0.001054963 0.000614343 + 13 -0.003869518 -0.003378944 -0.010945046 + 14 0.012863302 0.003880599 0.002238580 + 15 0.006272893 -0.000439416 0.001437696 + 16 0.002126169 0.003350234 -0.000805524 + 17 0.001812572 0.000786526 0.000152229 + 18 0.001245297 0.000856240 0.000142253 + 19 -0.000486555 -0.000850732 0.004662925 + 20 -0.001909663 -0.000393813 0.001041208 + 21 0.001345739 0.002591522 0.004202623 + + Nuclear force contribution to virial = -0.324498091 + Reading points 1 to 1 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + No hessian update for point 1 + + Quadratic Steepest Descent - Minimum Search + + Optimization point 1 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree 0.00000000 -648.13743734 0.00000000 + GX1 / ANGSTROM 0.00000000 2.05639000 2.08220292 -0.01779061 -0.00000000 + GY1 / ANGSTROM 0.00000000 -0.16543000 -0.16195653 -0.00816127 -0.00000000 + GZ1 / ANGSTROM 0.00000000 0.39727000 0.38683239 -0.00027994 -0.00000000 + GX2 / ANGSTROM 0.00000000 0.68890000 0.72556694 0.00107259 -0.00000000 + GY2 / ANGSTROM 0.00000000 2.02854000 2.03806058 0.00069518 -0.00000000 + GZ2 / ANGSTROM 0.00000000 -0.64816000 -0.64880432 -0.00181796 -0.00000000 + GX3 / ANGSTROM 0.00000000 2.74071000 2.77885675 -0.00762633 0.01247077 + GY3 / ANGSTROM 0.00000000 1.02327000 1.01793051 0.01193163 0.02466686 + GZ3 / ANGSTROM 0.00000000 0.12533000 0.12025801 -0.00637871 0.03500946 + GX4 / ANGSTROM 0.00000000 2.05734000 2.09844765 -0.00236751 0.04442882 + GY4 / ANGSTROM 0.00000000 2.11782000 2.11926778 -0.00808600 0.04958776 + GZ4 / ANGSTROM 0.00000000 -0.40016000 -0.40828294 0.00319180 0.05345663 + GX5 / ANGSTROM 0.00000000 -3.59396000 -3.65391918 0.00952051 0.07302286 + GY5 / ANGSTROM 0.00000000 1.03209000 1.03192778 -0.00257542 0.07963338 + GZ5 / ANGSTROM 0.00000000 0.04589000 0.04854356 -0.01464460 0.09956416 + GX6 / ANGSTROM 0.00000000 0.67738000 0.69945762 -0.00362326 0.10107486 + GY6 / ANGSTROM 0.00000000 -0.27507000 -0.26458524 0.01514567 0.18516938 + GZ6 / ANGSTROM 0.00000000 0.15097000 0.14992466 -0.00549214 0.20223605 + GX7 / ANGSTROM 0.00000000 0.00274000 0.02878554 -0.04328545 0.20582010 + GY7 / ANGSTROM 0.00000000 0.84234000 0.86541962 -0.01658854 0.22480333 + GZ7 / ANGSTROM 0.00000000 -0.35887000 -0.34903546 0.02556270 0.26472060 + GX8 / ANGSTROM 0.00000000 0.63293000 0.69457316 -0.04118622 0.27014855 + GY8 / ANGSTROM 0.00000000 -2.54526000 -2.53819343 0.04921778 0.30964878 + GZ8 / ANGSTROM 0.00000000 0.93360000 0.93127903 -0.02741720 0.33861154 + GX9 / ANGSTROM 0.00000000 -1.76452000 -1.80382951 -0.02709971 0.35287350 + GY9 / ANGSTROM 0.00000000 1.43252000 1.42284829 0.00120343 0.35928757 + GZ9 / ANGSTROM 0.00000000 1.56571000 1.58094159 0.00043152 0.41486675 + GX10 / ANGSTROM 0.00000000 -1.24894000 -1.24993414 0.04538716 0.43700079 + GY10 / ANGSTROM 0.00000000 -1.68411000 -1.69884567 0.01356295 0.46379359 + GZ10 / ANGSTROM 0.00000000 0.12975000 0.14968815 0.00444047 0.51309855 + GX11 / ANGSTROM 0.00000000 0.05278000 0.07840869 -0.02492903 0.59017318 + GY11 / ANGSTROM 0.00000000 -1.58881000 -1.57921901 -0.07043744 0.72295931 + GZ11 / ANGSTROM 0.00000000 0.44958000 0.45056197 0.01722378 0.85441753 + GX12 / ANGSTROM 0.00000000 -2.15199000 -2.21481871 0.07526673 1.09295119 + GY12 / ANGSTROM 0.00000000 1.12841000 1.13327319 0.00199359 1.16924998 + GZ12 / ANGSTROM 0.00000000 0.44513000 0.46158032 0.00116094 1.41006043 + GX13 / ANGSTROM 0.00000000 -1.36167000 -1.35845258 -0.00731233 1.68758120 + GY13 / ANGSTROM 0.00000000 0.82832000 0.86031708 -0.00638528 2.12584008 + GZ13 / ANGSTROM 0.00000000 -0.65825000 -0.61294047 -0.02068314 2.17731864 + GX14 / ANGSTROM 0.00000000 -1.47652000 -1.51617967 0.02430812 2.22436536 + GY14 / ANGSTROM 0.00000000 -2.60111000 -2.61312829 0.00733327 2.42596054 + GZ14 / ANGSTROM 0.00000000 0.39232000 0.40020388 0.00423030 3.16601893 + GX15 / ANGSTROM 0.00000000 2.60948000 2.59979845 0.01185405 3.30821187 + GY15 / ANGSTROM 0.00000000 -1.01173000 -1.02968303 -0.00083038 3.70484485 + GZ15 / ANGSTROM 0.00000000 0.80284000 0.78418410 0.00271685 4.04325679 + GX16 / ANGSTROM 0.00000000 0.15708000 0.17957588 0.00401788 4.34964046 + GY16 / ANGSTROM 0.00000000 2.88266000 2.87978948 0.00633102 4.39132658 + GZ16 / ANGSTROM 0.00000000 -1.05823000 -1.06082106 -0.00152222 4.89279203 + GX17 / ANGSTROM 0.00000000 3.80777000 3.84366647 0.00342527 5.13081426 + GY17 / ANGSTROM 0.00000000 1.09126000 1.07432926 0.00148632 5.23354591 + GZ17 / ANGSTROM 0.00000000 0.32364000 0.32281001 0.00028767 5.62877543 + GX18 / ANGSTROM 0.00000000 2.59044000 2.63085006 0.00235327 5.67007969 + GY18 / ANGSTROM 0.00000000 3.04081000 3.03895674 0.00161806 6.35984792 + GZ18 / ANGSTROM 0.00000000 -0.61405000 -0.63049184 0.00026882 6.70398997 + GX19 / ANGSTROM 0.00000000 -3.81640000 -3.85517528 -0.00091946 7.20501593 + GY19 / ANGSTROM 0.00000000 0.02049000 0.02771442 -0.00160765 7.25859421 + GZ19 / ANGSTROM 0.00000000 -0.30287000 -0.33645065 0.00881165 7.32397721 + GX20 / ANGSTROM 0.00000000 -4.22480000 -4.29054297 -0.00360874 7.47493068 + GY20 / ANGSTROM 0.00000000 1.24591000 1.23754554 -0.00074420 8.17254814 + GZ20 / ANGSTROM 0.00000000 0.91440000 0.91213979 0.00196760 8.81794225 + GX21 / ANGSTROM 0.00000000 -3.81296000 -3.87515808 0.00254308 8.96974064 + GY21 / ANGSTROM 0.00000000 1.76576000 1.74691094 0.00489727 9.52590762 + GZ21 / ANGSTROM 0.00000000 -0.73332000 -0.74960073 0.00794181 11.72184016 + Convergence: 0.00000000 (line search) 0.39429465 0.08387628 (total) + + Geometry written to block 2 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 2 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.934793277 -0.306053494 0.731007267 + 2 C 6.00 1.371122803 3.851376338 -1.226062473 + 3 C 6.00 5.251278213 1.923609892 0.227254711 + 4 C 6.00 3.965491363 4.004835704 -0.771542942 + 5 C 6.00 -6.904906565 1.950060891 0.091734028 + 6 C 6.00 1.321783340 -0.499993643 0.283316550 + 7 C 6.00 0.054396786 1.635406072 -0.659581427 + 8 O 8.00 1.312553053 -4.796490456 1.759862310 + 9 O 8.00 -3.408743755 2.688793599 2.987546643 + 10 O 8.00 -2.362033206 -3.210353062 0.282869606 + 11 C 6.00 0.148170952 -2.984291425 0.851438731 + 12 C 6.00 -4.185400798 2.141575957 0.872260399 + 13 O 8.00 -2.567103331 1.625763668 -1.158289631 + 14 H 1.00 -2.865164346 -4.938096805 0.756275739 + 15 H 1.00 4.912907058 -1.945818938 1.481893189 + 16 H 1.00 0.339349231 5.442013437 -2.004661273 + 17 H 1.00 7.263476962 2.030188067 0.610022515 + 18 H 1.00 4.971586098 5.742795956 -1.191456914 + 19 H 1.00 -7.285225459 0.052372655 -0.635799591 + 20 H 1.00 -8.107951165 2.338622154 1.723694400 + 21 H 1.00 -7.322987495 3.301183249 -1.416540081 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.637858608 1- 6 2.658168673 1-15 2.051674182 2- 4 2.638349107 2- 7 2.639165095 + ( 1.395894656) ( 1.406642279) ( 1.085699217) ( 1.396154217) ( 1.396586019) + + 2-16 2.049609518 3- 4 2.642412809 3-17 2.051051902 4-18 2.051599425 5-12 2.835773449 + ( 1.084606644) ( 1.398304635) ( 1.085369921) ( 1.085659657) ( 1.500626679) + + 5-19 2.067648004 5-20 2.064362085 5-21 2.067659081 6- 7 2.656173416 6-11 2.805684287 + ( 1.094152200) ( 1.092413367) ( 1.094158062) ( 1.405586435) ( 1.484704181) + + 7-13 2.668532502 8-11 2.337751997 9-12 2.318852993 10-11 2.583698827 10-14 1.860739841 + ( 1.412126582) ( 1.237085077) ( 1.227084155) ( 1.367234534) ( 0.984661116) + + 12-13 2.647278306 + ( 1.400879346) + + Bond angles + + 1- 3- 4 119.67501712 1- 3-17 119.86130725 1- 6- 7 118.04550248 1- 6-11 116.21181769 + + 2- 4- 3 119.85387547 2- 4-18 119.75109014 2- 7- 6 120.87476042 2- 7-13 116.93918819 + + 3- 1- 6 121.33904488 3- 1-15 120.49880321 3- 4-18 120.39481775 4- 2- 7 120.16296956 + + 4- 2-16 121.01828022 4- 3-17 120.46361877 5-12- 9 126.03055429 5-12-13 111.22079855 + + 6- 1-15 118.16211158 6- 7-13 122.15246103 6-11- 8 123.83011984 6-11-10 116.06001619 + + 7- 2-16 118.81659727 7- 6-11 125.74220012 7-13-12 117.16027075 8-11-10 120.10571534 + + 9-12-13 122.74713113 11-10-14 106.73561894 12- 5-19 109.58645387 12- 5-20 109.18214568 + + 12- 5-21 110.52139327 19- 5-20 110.10379405 19- 5-21 107.81096445 20- 5-21 109.62335963 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 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0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 776.97674959 + + + Eigenvalues of metric + + 1 0.545E-03 0.184E-02 0.313E-02 0.443E-02 0.558E-02 0.618E-02 0.734E-02 0.900E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43480374. AND WROTE 27130072. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.64 SEC + SORT2 READ 27130072. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.86 SEC, REAL TIME: 1.44 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96486 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14160850 2139.051993 -0.24628 0.46842 -0.86036 0 start + 2 0.000D+00 0.680D-03 -648.14457290 2138.621204 -0.27314 0.47546 -0.80665 1 diag + 3 0.177D-02 0.179D-03 -648.14452405 2139.010412 -0.28010 0.53360 -0.85679 2 diag + 4 0.468D-03 0.227D-03 -648.14468321 2138.904308 -0.26419 0.48095 -0.82117 3 diag + 5 0.299D-03 0.797D-04 -648.14470314 2138.836700 -0.27843 0.49188 -0.83091 4 diag + 6 0.906D-04 0.176D-04 -648.14470412 2138.847758 -0.27242 0.49311 -0.82759 5 diag + 7 0.280D-04 0.785D-05 -648.14470434 2138.843561 -0.27427 0.49285 -0.82891 6 diag + 8 0.940D-05 0.206D-05 -648.14470435 2138.846971 -0.27389 0.49307 -0.82845 7 orth + 9 0.308D-05 0.103D-05 -648.14470436 2138.847084 -0.27402 0.49289 -0.82868 8 diag + 10 0.130D-05 0.346D-06 -648.14470436 2138.846565 -0.27407 0.49288 -0.82865 9 diag + 11 0.489D-06 0.906D-07 -648.14470436 2138.846604 -0.27399 0.49291 -0.82865 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.144704357679 + Nuclear energy 776.97674959 + One-electron energy -2425.21703140 + Two-electron energy 1069.42330191 + SCF exchange energy -82.23139604 Factor= 0.2000 + Density functional -69.32772446 B88=-82.68350610 DIRAC=-74.59144738 LYP= -3.26359665 VWN5= -6.23563677 + Virial quotient -1.00505789 + !RKS STATE 1.1 Dipole moment -0.27399413 0.49291483 -0.82864658 + Dipole moment /Debye -0.69637801 1.25278248 -2.10607157 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198754 -19.197762 -19.148015 -19.145899 -10.336636 -10.333299 -10.270732 -10.221854 -10.209669 -10.206308 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204833 -10.202043 -10.195789 -1.124773 -1.115096 -1.036832 -1.027567 -0.878966 -0.788563 -0.780812 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747606 -0.678532 -0.644487 -0.609173 -0.587247 -0.529248 -0.505633 -0.495706 -0.483702 -0.471085 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.468537 -0.457477 -0.452511 -0.446942 -0.414847 -0.405049 -0.401073 -0.391259 -0.380490 -0.367161 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.361010 -0.320152 -0.308029 -0.284156 -0.280283 -0.270464 -0.260450 -0.059267 -0.015152 + + HOMO 47.1 -0.260450 = -7.0872eV + LUMO 48.1 -0.059267 = -1.6127eV + LUMO-HOMO 0.201183 = 5.4745eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 103.98 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS INT + CPU TIMES * 92.32 25.88 22.35 8.49 + REAL TIME * 111.25 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 92.2 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14470436 + C 2.0822029244 -0.1619565335 0.3868323854 + C 0.7255669379 2.0380605814 -0.6488043173 + C 2.7788567484 1.0179305139 0.1202580139 + C 2.0984476520 2.1192677801 -0.4082829406 + C -3.6539191847 1.0319277797 0.0485435570 + C 0.6994576188 -0.2645852407 0.1499246611 + C 0.0287855395 0.8654196206 -0.3490354584 + O 0.6945731611 -2.5381934324 0.9312790254 + O -1.8038295066 1.4228482922 1.5809415945 + O -1.2499341394 -1.6988456732 0.1496881486 + C 0.0784086910 -1.5792190074 0.4505619715 + C -2.2148187129 1.1332731876 0.4615803236 + O -1.3584525761 0.8603170805 -0.6129404739 + H -1.5161796722 -2.6131282853 0.4002038849 + H 2.5997984452 -1.0296830347 0.7841841015 + H 0.1795758791 2.8797894821 -1.0608210573 + H 3.8436664663 1.0743292552 0.3228100122 + H 2.6308500555 3.0389567360 -0.6304918442 + H -3.8551752751 0.0277144153 -0.3364506532 + H -4.2905429683 1.2375455444 0.9121397918 + H -3.8751580840 1.7469109381 -0.7496007264 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.004522321 -0.000867319 0.000083900 + 2 0.001788573 -0.000565258 -0.000663747 + 3 -0.000252992 0.002848139 -0.001316084 + 4 -0.000266123 -0.001018049 0.001337948 + 5 -0.001301147 0.000639319 0.000102812 + 6 0.002690608 0.003758579 -0.001067801 + 7 -0.004275532 -0.002092424 0.004170897 + 8 -0.004499881 0.004552426 -0.002276963 + 9 -0.001835817 0.000445274 -0.000386216 + 10 0.007504181 0.002885583 -0.000508030 + 11 -0.007726810 -0.008161219 -0.000023171 + 12 0.007632970 -0.000132512 -0.002772447 + 13 0.000053742 -0.002156852 -0.000491683 + 14 0.002983549 -0.001099166 0.001312354 + 15 0.001984713 -0.000454812 0.000407527 + 16 0.000254468 0.000462211 -0.000853698 + 17 0.000534997 0.000160564 0.000379480 + 18 0.000248656 0.000312200 0.000028463 + 19 -0.000056813 0.000185838 0.000420292 + 20 -0.000915756 0.000307979 0.001125795 + 21 -0.000023265 -0.000010500 0.000990371 + + Nuclear force contribution to virial = -0.050758264 + Reading points 1 to 2 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 1 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 2 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.13743734 -648.14470436 0.00000000 + GX1 / ANGSTROM 2.05639000 2.08220292 2.08807753 -0.00854595 -0.00000000 + GY1 / ANGSTROM -0.16543000 -0.16195653 -0.16459649 -0.00163900 -0.00000000 + GZ1 / ANGSTROM 0.39727000 0.38683239 0.37129857 0.00015855 -0.00000000 + GX2 / ANGSTROM 0.68890000 0.72556694 0.73833013 0.00337991 -0.00000000 + GY2 / ANGSTROM 2.02854000 2.03806058 2.05881132 -0.00106818 0.00000000 + GZ2 / ANGSTROM -0.64816000 -0.64880432 -0.63117044 -0.00125430 0.00000000 + GX3 / ANGSTROM 2.74071000 2.77885675 2.79463515 -0.00047809 0.01096913 + GY3 / ANGSTROM 1.02327000 1.01793051 1.00538219 0.00538220 0.02235557 + GZ3 / ANGSTROM 0.12533000 0.12025801 0.09704293 -0.00248704 0.03374410 + GX4 / ANGSTROM 2.05734000 2.09844765 2.11815273 -0.00050290 0.04085158 + GY4 / ANGSTROM 2.11782000 2.11926778 2.11902966 -0.00192383 0.04645094 + GZ4 / ANGSTROM -0.40016000 -0.40828294 -0.41712698 0.00252836 0.05130985 + GX5 / ANGSTROM -3.59396000 -3.65391918 -3.65814043 -0.00245881 0.06927888 + GY5 / ANGSTROM 1.03209000 1.03192778 1.00443250 0.00120814 0.07508005 + GZ5 / ANGSTROM 0.04589000 0.04854356 0.03074422 0.00019429 0.09316407 + GX6 / ANGSTROM 0.67738000 0.69945762 0.69929096 0.00508451 0.09904415 + GY6 / ANGSTROM -0.27507000 -0.26458524 -0.25077777 0.00710268 0.17888224 + GZ6 / ANGSTROM 0.15097000 0.14992466 0.15393187 -0.00201785 0.19659614 + GX7 / ANGSTROM 0.00274000 0.02878554 0.03589664 -0.00807958 0.19807134 + GY7 / ANGSTROM 0.84234000 0.86541962 0.89030211 -0.00395411 0.21773340 + GZ7 / ANGSTROM -0.35887000 -0.34903546 -0.33612485 0.00788185 0.26726280 + GX8 / ANGSTROM 0.63293000 0.69457316 0.70132011 -0.00850354 0.27107901 + GY8 / ANGSTROM -2.54526000 -2.53819343 -2.52474550 0.00860284 0.30853313 + GZ8 / ANGSTROM 0.93360000 0.93127903 0.93629552 -0.00430284 0.32589047 + GX9 / ANGSTROM -1.76452000 -1.80382951 -1.83335942 -0.00346919 0.33861176 + GY9 / ANGSTROM 1.43252000 1.42284829 1.39241700 0.00084145 0.34312135 + GZ9 / ANGSTROM 1.56571000 1.58094159 1.61253730 -0.00072984 0.37687213 + GX10 / ANGSTROM -1.24894000 -1.24993414 -1.26739455 0.01418085 0.42221269 + GY10 / ANGSTROM -1.68411000 -1.69884567 -1.66719646 0.00545296 0.45157952 + GZ10 / ANGSTROM 0.12975000 0.14968815 0.18674927 -0.00096004 0.50896784 + GX11 / ANGSTROM 0.05278000 0.07840869 0.07712742 -0.01460155 0.57956915 + GY11 / ANGSTROM -1.58881000 -1.57921901 -1.55916855 -0.01542247 0.70557406 + GZ11 / ANGSTROM 0.44958000 0.45056197 0.46593011 -0.00004379 0.84191732 + GX12 / ANGSTROM -2.15199000 -2.21481871 -2.23386200 0.01442422 1.06566628 + GY12 / ANGSTROM 1.12841000 1.13327319 1.12623464 -0.00025041 1.15607392 + GZ12 / ANGSTROM 0.44513000 0.46158032 0.48234991 -0.00523917 1.33204451 + GX13 / ANGSTROM -1.36167000 -1.35845258 -1.35633633 0.00010156 1.64218968 + GY13 / ANGSTROM 0.82832000 0.86031708 0.89847887 -0.00407586 2.10034769 + GZ13 / ANGSTROM -0.65825000 -0.61294047 -0.59152039 -0.00092915 2.14176566 + GX14 / ANGSTROM -1.47652000 -1.51617967 -1.56050578 0.00563809 2.18577340 + GY14 / ANGSTROM -2.60111000 -2.61312829 -2.57495730 -0.00207712 2.35703134 + GZ14 / ANGSTROM 0.39232000 0.40020388 0.43068672 0.00247999 3.11004391 + GX15 / ANGSTROM 2.60948000 2.59979845 2.58794834 0.00375056 3.25811577 + GY15 / ANGSTROM -1.01173000 -1.02968303 -1.04444384 -0.00085947 3.69325102 + GZ15 / ANGSTROM 0.80284000 0.78418410 0.76035074 0.00077011 3.88301458 + GX16 / ANGSTROM 0.15708000 0.17957588 0.18889065 0.00048087 4.21385886 + GY16 / ANGSTROM 2.88266000 2.87978948 2.90970765 0.00087345 4.46236380 + GZ16 / ANGSTROM -1.05823000 -1.06082106 -1.01784289 -0.00161325 4.79933283 + GX17 / ANGSTROM 3.80777000 3.84366647 3.86288352 0.00101100 5.01010233 + GY17 / ANGSTROM 1.09126000 1.07432926 1.04664300 0.00030342 5.13641538 + GZ17 / ANGSTROM 0.32364000 0.32281001 0.28085346 0.00071711 5.60211143 + GX18 / ANGSTROM 2.59044000 2.63085006 2.65793332 0.00046989 5.63866556 + GY18 / ANGSTROM 3.04081000 3.03895674 3.03163679 0.00058997 6.30883600 + GZ18 / ANGSTROM -0.61405000 -0.63049184 -0.64814827 0.00005379 6.57173934 + GX19 / ANGSTROM -3.81640000 -3.85517528 -3.82998381 -0.00010736 7.07597437 + GY19 / ANGSTROM 0.02049000 0.02771442 0.00253163 0.00035118 7.14842123 + GZ19 / ANGSTROM -0.30287000 -0.33645065 -0.37733817 0.00079424 7.26364655 + GX20 / ANGSTROM -4.22480000 -4.29054297 -4.31827581 -0.00173053 7.41486883 + GY20 / ANGSTROM 1.24591000 1.23754554 1.18507133 0.00058200 7.56665911 + GZ20 / ANGSTROM 0.91440000 0.91213979 0.88045399 0.00212744 8.54854066 + GX21 / ANGSTROM -3.81296000 -3.87515808 -3.87044837 -0.00004397 8.60566488 + GY21 / ANGSTROM 1.76576000 1.74691094 1.72388720 -0.00001984 9.07466962 + GZ21 / ANGSTROM -0.73332000 -0.74960073 -0.76743263 0.00187153 11.19615848 + Convergence: 0.00000000 (line search) 0.34999603 0.02087483 (total) + + Geometry written to block 3 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 3 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.945894667 -0.311042285 0.701652604 + 2 C 6.00 1.395241733 3.890589547 -1.192739274 + 3 C 6.00 5.281095077 1.899896999 0.183384553 + 4 C 6.00 4.002728568 4.004385718 -0.788255745 + 5 C 6.00 -6.912883554 1.898102348 0.058098149 + 6 C 6.00 1.321468406 -0.473901297 0.290889086 + 7 C 6.00 0.067834818 1.682427155 -0.635183907 + 8 O 8.00 1.325302939 -4.771077545 1.769342117 + 9 O 8.00 -3.464547201 2.631286781 3.047253872 + 10 O 8.00 -2.395028594 -3.150544713 0.352904977 + 11 C 6.00 0.145749694 -2.946401551 0.880480296 + 12 C 6.00 -4.221387402 2.128275038 0.911509230 + 13 O 8.00 -2.563104210 1.697878993 -1.117811541 + 14 H 1.00 -2.948928544 -4.865964090 0.813879953 + 15 H 1.00 4.890513602 -1.973712814 1.436854664 + 16 H 1.00 0.356951598 5.498550584 -1.923444303 + 17 H 1.00 7.299791938 1.977868631 0.530736114 + 18 H 1.00 5.022766053 5.728963268 -1.224822717 + 19 H 1.00 -7.237620496 0.004784093 -0.713065794 + 20 H 1.00 -8.160358650 2.239460263 1.663816921 + 21 H 1.00 -7.314087428 3.257674692 -1.450237497 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.634314792 1- 6 2.661364861 1-15 2.048731386 2- 4 2.641125534 2- 7 2.636068712 + ( 1.394019349) ( 1.408333629) ( 1.084141957) ( 1.397623439) ( 1.394947484) + + 2-16 2.048783771 3- 4 2.647107585 3-17 2.049846262 4-18 2.050666945 5-12 2.832921015 + ( 1.084169678) ( 1.400789004) ( 1.084731924) ( 1.085166211) ( 1.499117236) + + 5-19 2.069976309 5-20 2.061807972 5-21 2.069898048 6- 7 2.660631646 6-11 2.800569548 + ( 1.095384286) ( 1.091061788) ( 1.095342872) ( 1.407945628) ( 1.481997577) + + 7-13 2.674884738 8-11 2.347522882 9-12 2.321041379 10-11 2.602991443 10-14 1.860636106 + ( 1.415488040) ( 1.242255607) ( 1.228242199) ( 1.377443747) ( 0.984606222) + + 12-13 2.655802457 + ( 1.405390132) + + Bond angles + + 1- 3- 4 119.64895504 1- 3-17 119.85019925 1- 6- 7 117.95420453 1- 6-11 115.81835236 + + 2- 4- 3 119.91658852 2- 4-18 119.65083707 2- 7- 6 121.01432911 2- 7-13 116.89012624 + + 3- 1- 6 121.38648670 3- 1-15 121.20057355 3- 4-18 120.43227531 4- 2- 7 120.05570445 + + 4- 2-16 121.40835555 4- 3-17 120.50071849 5-12- 9 127.20047449 5-12-13 110.47971477 + + 6- 1-15 117.41293463 6- 7-13 122.06769054 6-11- 8 123.71031189 6-11-10 115.87123672 + + 7- 2-16 118.53388097 7- 6-11 126.22702967 7-13-12 118.50336585 8-11-10 120.41379543 + + 9-12-13 122.31848091 11-10-14 108.22020509 12- 5-19 109.60854228 12- 5-20 109.07306529 + + 12- 5-21 110.50590826 19- 5-20 110.28262217 19- 5-21 107.39104885 20- 5-21 109.96742666 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 776.04786603 + + + Eigenvalues of metric + + 1 0.550E-03 0.184E-02 0.313E-02 0.447E-02 0.554E-02 0.622E-02 0.736E-02 0.903E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43476318. AND WROTE 27102046. INTEGRALS IN 81 RECORDS. CPU TIME: 0.72 SEC, REAL TIME: 1.68 SEC + SORT2 READ 27102046. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.88 SEC, REAL TIME: 1.39 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97424 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14319249 2137.133382 -0.27522 0.47570 -0.85816 0 start + 2 0.000D+00 0.528D-03 -648.14560431 2137.012836 -0.29138 0.49207 -0.85626 1 diag + 3 0.105D-02 0.965D-04 -648.14554188 2137.182913 -0.26469 0.48806 -0.81033 2 diag + 4 0.266D-03 0.186D-03 -648.14564904 2137.092787 -0.28926 0.48977 -0.85657 3 diag + 5 0.191D-03 0.313D-04 -648.14565203 2137.079819 -0.28344 0.48950 -0.84686 4 diag + 6 0.423D-04 0.119D-04 -648.14565246 2137.079190 -0.28560 0.49002 -0.84735 5 diag + 7 0.159D-04 0.451D-05 -648.14565253 2137.083629 -0.28456 0.48977 -0.84745 6 diag + 8 0.613D-05 0.172D-05 -648.14565254 2137.083578 -0.28484 0.49001 -0.84764 7 orth + 9 0.232D-05 0.659D-06 -648.14565254 2137.083502 -0.28486 0.48983 -0.84764 8 diag + 10 0.862D-06 0.155D-06 -648.14565254 2137.083177 -0.28483 0.48996 -0.84763 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.145652539758 + Nuclear energy 776.04786603 + One-electron energy -2423.41983443 + Two-electron energy 1068.54158846 + SCF exchange energy -82.21408624 Factor= 0.2000 + Density functional -69.31527260 B88=-82.66908499 DIRAC=-74.57600718 LYP= -3.26275587 VWN5= -6.23483462 + Virial quotient -1.00517608 + !RKS STATE 1.1 Dipole moment -0.28483355 0.48995873 -0.84762848 + Dipole moment /Debye -0.72392725 1.24526932 -2.15431560 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198084 -19.195672 -19.148498 -19.146543 -10.337415 -10.333670 -10.271141 -10.221994 -10.210336 -10.206049 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204907 -10.202232 -10.196402 -1.119203 -1.111174 -1.034870 -1.025408 -0.878628 -0.788188 -0.781443 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.748017 -0.678597 -0.643652 -0.609055 -0.587335 -0.529188 -0.505132 -0.495476 -0.482175 -0.469925 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467491 -0.456803 -0.450175 -0.446838 -0.415419 -0.404910 -0.399572 -0.390658 -0.379875 -0.366904 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360224 -0.319753 -0.307324 -0.284080 -0.281002 -0.270117 -0.259822 -0.060681 -0.015183 + + HOMO 47.1 -0.259822 = -7.0701eV + LUMO 48.1 -0.060681 = -1.6512eV + LUMO-HOMO 0.199141 = 5.4189eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 103.88 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS INT + CPU TIMES * 152.83 24.57 25.88 22.35 8.49 + REAL TIME * 212.70 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 152.7 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14565254 + C 2.0880775271 -0.1645964882 0.3712985669 + C 0.7383301261 2.0588113179 -0.6311704399 + C 2.7946351533 1.0053821914 0.0970429262 + C 2.1181527319 2.1190296578 -0.4171269753 + C -3.6581404255 1.0044325028 0.0307442165 + C 0.6992909631 -0.2507777654 0.1539318747 + C 0.0358966398 0.8903021064 -0.3361248468 + O 0.7013201103 -2.5247454991 0.9362955233 + O -1.8333594184 1.3924169951 1.6125372992 + O -1.2673945468 -1.6671964580 0.1867492706 + C 0.0771274160 -1.5591685493 0.4659301054 + C -2.2338620034 1.1262346443 0.4823499101 + O -1.3563363321 0.8984788667 -0.5915203913 + H -1.5605057762 -2.5749572961 0.4306867219 + H 2.5879483387 -1.0444438385 0.7603507408 + H 0.1888906501 2.9097076517 -1.0178428877 + H 3.8628835242 1.0466430017 0.2808534554 + H 2.6579333215 3.0316367929 -0.6481482670 + H -3.8299838137 0.0025316331 -0.3773381665 + H -4.3182758147 1.1850713316 0.8804539944 + H -3.8704483713 1.7238872013 -0.7674326308 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.001258902 -0.000269596 0.000221599 + 2 0.000005955 -0.000247090 -0.000408817 + 3 0.000310086 0.000809628 -0.000018830 + 4 0.000264217 -0.000010601 0.000626354 + 5 -0.000885478 0.000359238 0.000196711 + 6 0.001524847 0.001152844 -0.000260528 + 7 0.000883610 0.000378138 0.000973196 + 8 0.001611537 -0.001447432 0.001169659 + 9 0.001573584 0.000905098 0.001662098 + 10 0.001408310 0.001390129 -0.001252516 + 11 -0.003530036 0.000467060 -0.001446790 + 12 0.000089546 0.000571575 -0.001791091 + 13 -0.001121074 -0.001981844 -0.000133590 + 14 -0.000063270 -0.001564843 0.000458871 + 15 -0.000066221 -0.000383462 0.000085703 + 16 -0.000331973 0.000151990 -0.000219345 + 17 0.000122350 -0.000092642 0.000377673 + 18 -0.000037625 -0.000006952 -0.000336545 + 19 -0.000571778 -0.000313846 -0.000563408 + 20 0.000237952 0.000087746 0.000838159 + 21 -0.000165639 0.000044862 -0.000178563 + + Nuclear force contribution to virial = 0.024163844 + Reading points 1 to 3 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 2 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 3 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14470436 -648.14565254 0.00000000 + GX1 / ANGSTROM 2.08220292 2.08807753 2.09542282 -0.00237898 -0.00000000 + GY1 / ANGSTROM -0.16195653 -0.16459649 -0.16774717 -0.00050946 -0.00000000 + GZ1 / ANGSTROM 0.38683239 0.37129857 0.34940986 0.00041876 0.00000000 + GX2 / ANGSTROM 0.72556694 0.73833013 0.75809802 0.00001125 0.00000000 + GY2 / ANGSTROM 2.03806058 2.05881132 2.08340848 -0.00046693 0.00000000 + GZ2 / ANGSTROM -0.64880432 -0.63117044 -0.61139742 -0.00077255 0.00000000 + GX3 / ANGSTROM 2.77885675 2.79463515 2.81476430 0.00058598 0.01094481 + GY3 / ANGSTROM 1.01793051 1.00538219 0.98988882 0.00152997 0.02232215 + GZ3 / ANGSTROM 0.12025801 0.09704293 0.06292887 -0.00003558 0.03420317 + GX4 / ANGSTROM 2.09844765 2.11815273 2.14342473 0.00049930 0.04077226 + GY4 / ANGSTROM 2.11926778 2.11902966 2.12130482 -0.00002003 0.04606583 + GZ4 / ANGSTROM -0.40828294 -0.41712698 -0.42254841 0.00118364 0.05248716 + GX5 / ANGSTROM -3.65391918 -3.65814043 -3.65620942 -0.00167331 0.06777686 + GY5 / ANGSTROM 1.03192778 1.00443250 0.95855170 0.00067886 0.07370973 + GZ5 / ANGSTROM 0.04854356 0.03074422 0.01013821 0.00037173 0.09121169 + GX6 / ANGSTROM 0.69945762 0.69929096 0.69869360 0.00288154 0.10486741 + GY6 / ANGSTROM -0.26458524 -0.25077777 -0.23196824 0.00217856 0.17705870 + GZ6 / ANGSTROM 0.14992466 0.15393187 0.15968466 -0.00049233 0.19591389 + GX7 / ANGSTROM 0.02878554 0.03589664 0.04536601 0.00166978 0.20347390 + GY7 / ANGSTROM 0.86541962 0.89030211 0.92058569 0.00071458 0.22141701 + GZ7 / ANGSTROM -0.34903546 -0.33612485 -0.32152728 0.00183907 0.26781628 + GX8 / ANGSTROM 0.69457316 0.70132011 0.67283036 0.00304536 0.27162438 + GY8 / ANGSTROM -2.53819343 -2.52474550 -2.50748078 -0.00273525 0.30756897 + GZ8 / ANGSTROM 0.93127903 0.93629552 0.94187467 0.00221033 0.32023563 + GX9 / ANGSTROM -1.80382951 -1.83335942 -1.87263240 0.00297364 0.33507183 + GY9 / ANGSTROM 1.42284829 1.39241700 1.33519052 0.00171039 0.33817972 + GZ9 / ANGSTROM 1.58094159 1.61253730 1.64918811 0.00314091 0.36339793 + GX10 / ANGSTROM -1.24993414 -1.26739455 -1.29958850 0.00266132 0.41857115 + GY10 / ANGSTROM -1.69884567 -1.66719646 -1.60105736 0.00262696 0.44375688 + GZ10 / ANGSTROM 0.14968815 0.18674927 0.23653934 -0.00236691 0.50702681 + GX11 / ANGSTROM 0.07840869 0.07712742 0.06011485 -0.00667080 0.57561991 + GY11 / ANGSTROM -1.57921901 -1.55916855 -1.52600936 0.00088262 0.70869665 + GZ11 / ANGSTROM 0.45056197 0.46593011 0.48690344 -0.00273404 0.83966169 + GX12 / ANGSTROM -2.21481871 -2.23386200 -2.24863186 0.00016922 1.05786039 + GY12 / ANGSTROM 1.13327319 1.12623464 1.10559322 0.00108012 1.15371078 + GZ12 / ANGSTROM 0.46158032 0.48234991 0.50246636 -0.00338467 1.30758610 + GX13 / ANGSTROM -1.35845258 -1.35633633 -1.34824504 -0.00211852 1.63252817 + GY13 / ANGSTROM 0.86031708 0.89847887 0.94753062 -0.00374514 2.09597082 + GZ13 / ANGSTROM -0.61294047 -0.59152039 -0.57180800 -0.00025245 2.12699528 + GX14 / ANGSTROM -1.51617967 -1.56050578 -1.62281738 -0.00011956 2.17878114 + GY14 / ANGSTROM -2.61312829 -2.57495730 -2.49757373 -0.00295712 2.33884791 + GZ14 / ANGSTROM 0.40020388 0.43068672 0.48073090 0.00086714 3.08531244 + GX15 / ANGSTROM 2.59979845 2.58794834 2.58523156 -0.00012514 3.23948377 + GY15 / ANGSTROM -1.02968303 -1.04444384 -1.05700624 -0.00072464 3.68975747 + GZ15 / ANGSTROM 0.78418410 0.76035074 0.72740307 0.00016195 3.84076290 + GX16 / ANGSTROM 0.17957588 0.18889065 0.21175835 -0.00062734 4.15429878 + GY16 / ANGSTROM 2.87978948 2.90970765 2.94647565 0.00028722 4.46993499 + GZ16 / ANGSTROM -1.06082106 -1.01784289 -0.97472127 -0.00041450 4.78338100 + GX17 / ANGSTROM 3.84366647 3.86288352 3.88926764 0.00023121 4.96297155 + GY17 / ANGSTROM 1.07432926 1.04664300 1.01095648 -0.00017507 5.10234446 + GZ17 / ANGSTROM 0.32281001 0.28085346 0.21351160 0.00071370 5.58470339 + GX18 / ANGSTROM 2.63085006 2.65793332 2.69185191 -0.00007110 5.62299147 + GY18 / ANGSTROM 3.03895674 3.03163679 3.02962649 -0.00001314 6.28721221 + GZ18 / ANGSTROM -0.63049184 -0.64814827 -0.64940493 -0.00063598 6.52924858 + GX19 / ANGSTROM -3.85517528 -3.82998381 -3.78284533 -0.00108050 7.01630716 + GY19 / ANGSTROM 0.02771442 0.00253163 -0.04066360 -0.00059308 7.12253188 + GZ19 / ANGSTROM -0.33645065 -0.37733817 -0.42379097 -0.00106469 7.24739790 + GX20 / ANGSTROM -4.29054297 -4.31827581 -4.35269803 0.00044966 7.39458908 + GY20 / ANGSTROM 1.23754554 1.18507133 1.10164715 0.00016582 7.41551807 + GZ20 / ANGSTROM 0.91213979 0.88045399 0.83884994 0.00158389 8.44106083 + GX21 / ANGSTROM -3.87515808 -3.87044837 -3.86097618 -0.00031301 8.57553456 + GY21 / ANGSTROM 1.74691094 1.72388720 1.68742683 0.00008478 8.96387000 + GZ21 / ANGSTROM -0.74960073 -0.76743263 -0.78191075 -0.00033744 11.09919954 + Convergence: 0.00000000 (line search) 0.50795500 0.00746121 (total) + + Geometry written to block 4 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 4 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.959775255 -0.316996209 0.660288945 + 2 C 6.00 1.432597644 3.937071447 -1.155373691 + 3 C 6.00 5.319133653 1.870618773 0.118918329 + 4 C 6.00 4.050485724 4.008685151 -0.798500770 + 5 C 6.00 -6.909234490 1.811400204 0.019158432 + 6 C 6.00 1.320339550 -0.438356445 0.301760272 + 7 C 6.00 0.085729330 1.739654834 -0.607598494 + 8 O 8.00 1.271465118 -4.738451961 1.779885170 + 9 O 8.00 -3.538762379 2.523144422 3.116513866 + 10 O 8.00 -2.455866353 -3.025559926 0.446994572 + 11 C 6.00 0.113600607 -2.883739760 0.920114161 + 12 C 6.00 -4.249298391 2.089268395 0.949523814 + 13 O 8.00 -2.547813891 1.790573381 -1.080560516 + 14 H 1.00 -3.066680407 -4.719730336 0.908449746 + 15 H 1.00 4.885379643 -1.997452318 1.374592596 + 16 H 1.00 0.400165294 5.568032039 -1.841956264 + 17 H 1.00 7.349650686 1.910430870 0.403478441 + 18 H 1.00 5.086862888 5.725164345 -1.227197470 + 19 H 1.00 -7.148541672 -0.076843077 -0.800848871 + 20 H 1.00 -8.225407216 2.081811405 1.585196659 + 21 H 1.00 -7.296187575 3.188774581 -1.477597168 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631842834 1- 6 2.666438066 1-15 2.047170224 2- 4 2.643071093 2- 7 2.634910187 + ( 1.392711246) ( 1.411018254) ( 1.083315825) ( 1.398652984) ( 1.394334419) + + 2-16 2.048742209 3- 4 2.649991171 3-17 2.050745933 4-18 2.050404670 5-12 2.831616239 + ( 1.084147684) ( 1.402314932) ( 1.085208009) ( 1.085027421) ( 1.498426779) + + 5-19 2.072472579 5-20 2.063470037 5-21 2.070548282 6- 7 2.663630773 6-11 2.796154496 + ( 1.096705255) ( 1.091941315) ( 1.095686961) ( 1.409532698) ( 1.479661232) + + 7-13 2.676160621 8-11 2.349428391 9-12 2.321412440 10-11 2.616508277 10-14 1.859098724 + ( 1.416163208) ( 1.243263958) ( 1.228438556) ( 1.384596547) ( 0.983792674) + + 12-13 2.665616364 + ( 1.410583428) + + Bond angles + + 1- 3- 4 119.64209159 1- 3-17 119.93408531 1- 6- 7 117.87219737 1- 6-11 115.92981534 + + 2- 4- 3 119.93775226 2- 4-18 119.67543016 2- 7- 6 121.06199621 2- 7-13 116.77025976 + + 3- 1- 6 121.42937564 3- 1-15 121.36953547 3- 4-18 120.38632446 4- 2- 7 120.05418337 + + 4- 2-16 121.52111379 4- 3-17 120.42361470 5-12- 9 127.77552791 5-12-13 109.77843878 + + 6- 1-15 117.20108885 6- 7-13 122.14196902 6-11- 8 123.96153274 6-11-10 115.54544390 + + 7- 2-16 118.42296614 7- 6-11 126.19752244 7-13-12 119.71457955 8-11-10 120.48749100 + + 9-12-13 122.44507873 11-10-14 109.09637407 12- 5-19 109.13999095 12- 5-20 109.69142202 + + 12- 5-21 110.35198663 19- 5-20 110.24472919 19- 5-21 107.36693185 20- 5-21 110.01335767 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 776.23439724 + + + Eigenvalues of metric + + 1 0.553E-03 0.184E-02 0.313E-02 0.448E-02 0.556E-02 0.622E-02 0.741E-02 0.907E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43474452. AND WROTE 27118201. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.78 SEC + SORT2 READ 27118201. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.90 SEC, REAL TIME: 1.48 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98046 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14124810 2137.544500 -0.24834 0.47184 -0.87711 0 start + 2 0.000D+00 0.742D-03 -648.14611062 2137.433713 -0.27531 0.49759 -0.86929 1 diag + 3 0.140D-02 0.106D-03 -648.14607283 2137.585511 -0.24023 0.47617 -0.82452 2 diag + 4 0.316D-03 0.183D-03 -648.14618020 2137.499906 -0.26793 0.48845 -0.87291 3 diag + 5 0.200D-03 0.354D-04 -648.14618376 2137.488124 -0.26431 0.49137 -0.86114 4 diag + 6 0.494D-04 0.151D-04 -648.14618452 2137.490002 -0.26532 0.48916 -0.86171 5 diag + 7 0.220D-04 0.531D-05 -648.14618462 2137.495256 -0.26428 0.48925 -0.86207 6 diag + 8 0.757D-05 0.176D-05 -648.14618463 2137.494559 -0.26474 0.48966 -0.86238 7 orth + 9 0.268D-05 0.963D-06 -648.14618464 2137.494481 -0.26466 0.48935 -0.86230 8 diag + 10 0.115D-05 0.181D-06 -648.14618464 2137.494332 -0.26465 0.48944 -0.86230 9 diag + 11 0.346D-06 0.739D-07 -648.14618464 2137.494374 -0.26464 0.48938 -0.86226 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146184635538 + Nuclear energy 776.23439724 + One-electron energy -2423.82041944 + Two-electron energy 1068.74718723 + SCF exchange energy -82.20304830 Factor= 0.2000 + Density functional -69.30734967 B88=-82.65968241 DIRAC=-74.56635591 LYP= -3.26239755 VWN5= -6.23435706 + Virial quotient -1.00525182 + !RKS STATE 1.1 Dipole moment -0.26464132 0.48937536 -0.86226454 + Dipole moment /Debye -0.67260708 1.24378662 -2.19151431 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.197466 -19.194252 -19.148876 -19.147405 -10.338026 -10.333971 -10.271693 -10.222431 -10.210887 -10.206548 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204998 -10.202561 -10.196395 -1.116446 -1.108055 -1.034143 -1.024938 -0.878401 -0.788118 -0.781694 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747967 -0.679082 -0.642883 -0.609127 -0.587271 -0.529157 -0.505302 -0.494816 -0.481740 -0.469240 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.466967 -0.456242 -0.449111 -0.446757 -0.415200 -0.405016 -0.399101 -0.390152 -0.379108 -0.366550 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360202 -0.320126 -0.307352 -0.284474 -0.281522 -0.270073 -0.258995 -0.061730 -0.015705 + + HOMO 47.1 -0.258995 = -7.0476eV + LUMO 48.1 -0.061730 = -1.6798eV + LUMO-HOMO 0.197264 = 5.3678eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 103.95 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS INT + CPU TIMES * 213.43 25.83 24.57 25.88 22.35 8.49 + REAL TIME * 280.37 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 213.3 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14618464 + C 2.0954228179 -0.1677471689 0.3494098610 + C 0.7580980226 2.0834084801 -0.6113974250 + C 2.8147643008 0.9898888215 0.0629288695 + C 2.1434247304 2.1213048198 -0.4225484089 + C -3.6562094238 0.9585517044 0.0101382055 + C 0.6986935981 -0.2319682402 0.1596846586 + C 0.0453660075 0.9205856896 -0.3215272754 + O 0.6728303623 -2.5074807835 0.9418746667 + O -1.8726323991 1.3351905229 1.6491881093 + O -1.2995885025 -1.6010573574 0.2365393398 + C 0.0601148519 -1.5260093576 0.4869034438 + C -2.2486318627 1.1055932182 0.5024663617 + O -1.3482450438 0.9475306242 -0.5718079978 + H -1.6228173786 -2.4975737265 0.4807309011 + H 2.5852315642 -1.0570062429 0.7274030736 + H 0.2117583534 2.9464756542 -0.9747212750 + H 3.8892676370 1.0109564758 0.2135115952 + H 2.6918519054 3.0296264893 -0.6494049322 + H -3.7828453305 -0.0406636048 -0.4237909702 + H -4.3526980333 1.1016471490 0.8388499440 + H -3.8609761774 1.6874268328 -0.7819107454 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001540045 0.000595446 0.000440919 + 2 -0.001291372 -0.000595966 -0.000287467 + 3 0.000279578 -0.000761522 0.000465664 + 4 0.000821674 0.000805703 0.000457450 + 5 -0.000120083 0.000574727 0.000368874 + 6 -0.000211743 -0.000766771 0.000119570 + 7 0.003629012 0.001150240 -0.001361791 + 8 0.003119735 -0.003632017 0.001917191 + 9 0.002085840 0.001144743 0.003804594 + 10 -0.002168426 0.000499847 -0.001315361 + 11 0.000124482 0.004164654 -0.001159559 + 12 -0.003177151 0.000695005 -0.001716598 + 13 -0.001383695 -0.002070858 -0.001120097 + 14 -0.001694200 -0.001061376 -0.000154283 + 15 -0.000689298 0.000026359 0.000039099 + 16 -0.000390040 0.000202297 0.000107706 + 17 0.000525542 -0.000167238 -0.000102232 + 18 -0.000080113 -0.000009850 -0.000068084 + 19 -0.000228491 -0.001109679 -0.000921008 + 20 -0.000740450 0.000031467 0.000909628 + 21 0.000049154 0.000284789 -0.000424216 + + Nuclear force contribution to virial = 0.072045608 + Reading points 1 to 4 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 3 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 4 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14565254 -648.14618464 0.00000000 + GX1 / ANGSTROM 2.08807753 2.09542282 2.09200704 0.00291026 -0.00000000 + GY1 / ANGSTROM -0.16459649 -0.16774717 -0.16988754 0.00112523 -0.00000000 + GZ1 / ANGSTROM 0.37129857 0.34940986 0.33835966 0.00083322 -0.00000000 + GX2 / ANGSTROM 0.73833013 0.75809802 0.76720063 -0.00244034 -0.00000000 + GY2 / ANGSTROM 2.05881132 2.08340848 2.09674481 -0.00112621 -0.00000000 + GZ2 / ANGSTROM -0.63117044 -0.61139742 -0.60215966 -0.00054323 0.00000000 + GX3 / ANGSTROM 2.79463515 2.81476430 2.81848589 0.00052833 0.01135135 + GY3 / ANGSTROM 1.00538219 0.98988882 0.98218606 -0.00143907 0.02506520 + GZ3 / ANGSTROM 0.09704293 0.06292887 0.04936081 0.00087998 0.03403416 + GX4 / ANGSTROM 2.11815273 2.14342473 2.15372084 0.00155274 0.04281387 + GY4 / ANGSTROM 2.11902966 2.12130482 2.12123706 0.00152256 0.04787303 + GZ4 / ANGSTROM -0.41712698 -0.42254841 -0.42637708 0.00086445 0.05820621 + GX5 / ANGSTROM -3.65814043 -3.65620942 -3.65238308 -0.00022692 0.06857855 + GY5 / ANGSTROM 1.00443250 0.95855170 0.93908806 0.00108608 0.07576868 + GZ5 / ANGSTROM 0.03074422 0.01013821 -0.00111318 0.00069707 0.09236193 + GX6 / ANGSTROM 0.69929096 0.69869360 0.69277093 -0.00040014 0.11036073 + GY6 / ANGSTROM -0.25077777 -0.23196824 -0.22092625 -0.00144899 0.17674426 + GZ6 / ANGSTROM 0.15393187 0.15968466 0.16191887 0.00022595 0.19828353 + GX7 / ANGSTROM 0.03589664 0.04536601 0.04628473 0.00685784 0.21297676 + GY7 / ANGSTROM 0.89030211 0.92058569 0.93768425 0.00217364 0.24998441 + GZ7 / ANGSTROM -0.33612485 -0.32152728 -0.31509091 -0.00257341 0.26568440 + GX8 / ANGSTROM 0.70132011 0.67283036 0.65880969 0.00589545 0.27046932 + GY8 / ANGSTROM -2.52474550 -2.50748078 -2.49518603 -0.00686352 0.30617692 + GZ8 / ANGSTROM 0.93629552 0.94187467 0.94483220 0.00362297 0.31811617 + GX9 / ANGSTROM -1.83335942 -1.87263240 -1.88861696 0.00394167 0.33624997 + GY9 / ANGSTROM 1.39241700 1.33519052 1.29611059 0.00216325 0.34441207 + GZ9 / ANGSTROM 1.61253730 1.64918811 1.66130089 0.00718964 0.35912580 + GX10 / ANGSTROM -1.26739455 -1.29958850 -1.31266544 -0.00409773 0.41904362 + GY10 / ANGSTROM -1.66719646 -1.60105736 -1.57640686 0.00094457 0.45004136 + GZ10 / ANGSTROM 0.18674927 0.23653934 0.26264753 -0.00248567 0.51145324 + GX11 / ANGSTROM 0.07712742 0.06011485 0.05038944 0.00023524 0.57005922 + GY11 / ANGSTROM -1.55916855 -1.52600936 -1.51010789 0.00787006 0.71115898 + GZ11 / ANGSTROM 0.46593011 0.48690344 0.49739706 -0.00219125 0.84299368 + GX12 / ANGSTROM -2.23386200 -2.24863186 -2.25224943 -0.00600395 1.05966542 + GY12 / ANGSTROM 1.12623464 1.10559322 1.09393900 0.00131337 1.14928302 + GZ12 / ANGSTROM 0.48234991 0.50246636 0.50712234 -0.00324390 1.29511727 + GX13 / ANGSTROM -1.35633633 -1.34824504 -1.34427050 -0.00261480 1.63008568 + GY13 / ANGSTROM 0.89847887 0.94753062 0.98050471 -0.00391336 2.08298542 + GZ13 / ANGSTROM -0.59152039 -0.57180800 -0.56707232 -0.00211668 2.12006441 + GX14 / ANGSTROM -1.56050578 -1.62281738 -1.63644931 -0.00320157 2.17291345 + GY14 / ANGSTROM -2.57495730 -2.49757373 -2.47024468 -0.00200571 2.33554724 + GZ14 / ANGSTROM 0.43068672 0.48073090 0.51073888 -0.00029155 3.06723729 + GX15 / ANGSTROM 2.58794834 2.58523156 2.57958695 -0.00130258 3.22353994 + GY15 / ANGSTROM -1.04444384 -1.05700624 -1.06350742 0.00004981 3.69055531 + GZ15 / ANGSTROM 0.76035074 0.72740307 0.70878286 0.00007389 3.82851198 + GX16 / ANGSTROM 0.18889065 0.21175835 0.22602355 -0.00073707 4.11668775 + GY16 / ANGSTROM 2.90970765 2.94647565 2.96739187 0.00038229 4.46751083 + GZ16 / ANGSTROM -1.01784289 -0.97472127 -0.95424431 0.00020353 4.77825693 + GX17 / ANGSTROM 3.86288352 3.88926764 3.89425754 0.00099313 4.93143542 + GY17 / ANGSTROM 1.04664300 1.01095648 0.99390458 -0.00031603 5.08332690 + GZ17 / ANGSTROM 0.28085346 0.21351160 0.19065348 -0.00019319 5.56892037 + GX18 / ANGSTROM 2.65793332 2.69185191 2.70924818 -0.00015139 5.60239809 + GY18 / ANGSTROM 3.03163679 3.02962649 3.02485867 -0.00001861 6.27486635 + GZ18 / ANGSTROM -0.64814827 -0.64940493 -0.65481259 -0.00012866 6.50695714 + GX19 / ANGSTROM -3.82998381 -3.78284533 -3.76245390 -0.00043178 6.98798049 + GY19 / ANGSTROM 0.00253163 -0.04066360 -0.05662174 -0.00209699 7.09481611 + GZ19 / ANGSTROM -0.37733817 -0.42379097 -0.44506690 -0.00174045 7.22551413 + GX20 / ANGSTROM -4.31827581 -4.35269803 -4.35884899 -0.00139925 7.31795741 + GY20 / ANGSTROM 1.18507133 1.10164715 1.06337098 0.00005946 7.38265830 + GZ20 / ANGSTROM 0.88045399 0.83884994 0.82150745 0.00171895 8.41023420 + GX21 / ANGSTROM -3.87044837 -3.86097618 -3.85866782 0.00009289 8.58095529 + GY21 / ANGSTROM 1.72388720 1.68742683 1.67454774 0.00053817 8.87531650 + GZ21 / ANGSTROM -0.76743263 -0.78191075 -0.78616508 -0.00080165 11.02397946 + Convergence: 0.00000000 (line search) 0.23145966 0.01126119 (total) + + Geometry written to block 5 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 5 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953320370 -0.321040931 0.639407088 + 2 C 6.00 1.449799073 3.962273461 -1.137916852 + 3 C 6.00 5.326166437 1.856062660 0.093278416 + 4 C 6.00 4.069942555 4.008557101 -0.805735916 + 5 C 6.00 -6.902003739 1.774619255 -0.002103611 + 6 C 6.00 1.309147330 -0.417490101 0.305982329 + 7 C 6.00 0.087465459 1.771966435 -0.595435528 + 8 O 8.00 1.244969888 -4.715218243 1.785474093 + 9 O 8.00 -3.568968818 2.449294053 3.139403709 + 10 O 8.00 -2.480578175 -2.978977228 0.496331908 + 11 C 6.00 0.095222249 -2.853690333 0.939944225 + 12 C 6.00 -4.256134595 2.067245119 0.958322329 + 13 O 8.00 -2.540303084 1.852885375 -1.071611375 + 14 H 1.00 -3.092441022 -4.668085918 0.965156610 + 15 H 1.00 4.874712868 -2.009737755 1.339405501 + 16 H 1.00 0.427122607 5.607557960 -1.803260402 + 17 H 1.00 7.359080245 1.878207457 0.360282859 + 18 H 1.00 5.119737082 5.716154469 -1.237416470 + 19 H 1.00 -7.110007459 -0.106999578 -0.841054550 + 20 H 1.00 -8.237030837 2.009479932 1.552424090 + 21 H 1.00 -7.291825418 3.164436627 -1.485636693 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631110583 1- 6 2.666856872 1-15 2.047109885 2- 4 2.641521950 2- 7 2.635845923 + ( 1.392323755) ( 1.411239876) ( 1.083283895) ( 1.397833213) ( 1.394829589) + + 2-16 2.048294481 3- 4 2.649444759 3-17 2.050492700 4-18 2.050440300 5-12 2.829959613 + ( 1.083910756) ( 1.402025783) ( 1.085074004) ( 1.085046275) ( 1.497550129) + + 5-19 2.070650539 5-20 2.062525942 5-21 2.069884943 6- 7 2.664353705 6-11 2.794743881 + ( 1.095741073) ( 1.091441722) ( 1.095335937) ( 1.409915258) ( 1.478914767) + + 7-13 2.671789443 8-11 2.345661219 9-12 2.318463754 10-11 2.616722476 10-14 1.856680078 + ( 1.413850080) ( 1.241270457) ( 1.226878179) ( 1.384709897) ( 0.982512782) + + 12-13 2.666581841 + ( 1.411094336) + + Bond angles + + 1- 3- 4 119.68812876 1- 3-17 119.94769930 1- 6- 7 117.85320434 1- 6-11 115.71091059 + + 2- 4- 3 119.91697545 2- 4-18 119.73295578 2- 7- 6 121.03068521 2- 7-13 116.51844534 + + 3- 1- 6 121.42020301 3- 1-15 121.24533167 3- 4-18 120.34940323 4- 2- 7 120.08898430 + + 4- 2-16 121.46753168 4- 3-17 120.36401017 5-12- 9 127.83686402 5-12-13 109.56867511 + + 6- 1-15 117.33445156 6- 7-13 122.42256407 6-11- 8 124.10105018 6-11-10 115.52137268 + + 7- 2-16 118.44221421 7- 6-11 126.43520053 7-13-12 119.97470620 8-11-10 120.37160271 + + 9-12-13 122.59344027 11-10-14 108.97427922 12- 5-19 108.98891729 12- 5-20 109.73120325 + + 12- 5-21 110.48055445 19- 5-20 110.11012152 19- 5-21 107.50817392 20- 5-21 109.98868711 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 776.92617404 + + + Eigenvalues of metric + + 1 0.554E-03 0.183E-02 0.311E-02 0.447E-02 0.555E-02 0.619E-02 0.741E-02 0.906E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43474870. AND WROTE 27149408. INTEGRALS IN 81 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 1.95 SEC + SORT2 READ 27149408. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.60 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98354 points in CPU time 1.3 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14493156 2138.816493 -0.24496 0.47636 -0.87109 0 start + 2 0.000D+00 0.398D-03 -648.14635254 2138.887832 -0.25300 0.49086 -0.86256 1 diag + 3 0.760D-03 0.475D-04 -648.14636566 2138.815386 -0.25066 0.47675 -0.85930 2 diag + 4 0.132D-03 0.359D-04 -648.14636916 2138.855490 -0.25346 0.48855 -0.86852 3 diag + 5 0.561D-04 0.189D-04 -648.14637017 2138.861947 -0.25088 0.48573 -0.86137 4 diag + 6 0.258D-04 0.953D-05 -648.14637046 2138.853604 -0.25233 0.48513 -0.86342 5 diag + 7 0.100D-04 0.189D-05 -648.14637047 2138.853493 -0.25200 0.48546 -0.86345 6 diag + 8 0.268D-05 0.658D-06 -648.14637047 2138.853027 -0.25212 0.48539 -0.86351 7 orth + 9 0.116D-05 0.416D-06 -648.14637047 2138.853332 -0.25207 0.48536 -0.86350 8 diag + 10 0.545D-06 0.111D-06 -648.14637047 2138.853366 -0.25211 0.48544 -0.86348 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146370472941 + Nuclear energy 776.92617404 + One-electron energy -2425.18687223 + Two-electron energy 1069.42668320 + SCF exchange energy -82.21002438 Factor= 0.2000 + Density functional -69.31235549 B88=-82.66534762 DIRAC=-74.57257748 LYP= -3.26284544 VWN5= -6.23470630 + Virial quotient -1.00521206 + !RKS STATE 1.1 Dipole moment -0.25210620 0.48544298 -0.86348412 + Dipole moment /Debye -0.64074808 1.23379216 -2.19461398 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.197524 -19.194265 -19.148972 -19.147658 -10.338103 -10.333899 -10.271891 -10.222430 -10.210633 -10.206424 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204670 -10.202242 -10.195733 -1.117359 -1.108589 -1.035112 -1.025938 -0.878389 -0.788197 -0.781966 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747826 -0.679442 -0.642820 -0.609445 -0.587508 -0.528962 -0.505802 -0.494909 -0.481908 -0.469476 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467250 -0.456267 -0.449557 -0.446767 -0.414879 -0.405270 -0.399478 -0.390153 -0.378994 -0.366534 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360315 -0.320850 -0.308234 -0.284944 -0.281759 -0.270128 -0.258411 -0.061689 -0.015911 + + HOMO 47.1 -0.258411 = -7.0317eV + LUMO 48.1 -0.061689 = -1.6787eV + LUMO-HOMO 0.196722 = 5.3531eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.08 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS INT + CPU TIMES * 276.79 25.30 25.83 24.57 25.88 22.35 8.49 + REAL TIME * 350.53 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 276.7 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14637047 + C 2.0920070396 -0.1698875438 0.3383596584 + C 0.7672006272 2.0967448112 -0.6021596636 + C 2.8184858900 0.9821860583 0.0493608117 + C 2.1537208418 2.1212370588 -0.4263770830 + C -3.6523830753 0.9390880643 -0.0011131831 + C 0.6927709304 -0.2209262463 0.1619188748 + C 0.0462847276 0.9376842523 -0.3150909109 + O 0.6588096908 -2.4951860299 0.9448321973 + O -1.8886169581 1.2961105908 1.6613008925 + O -1.3126654355 -1.5764068552 0.2626475337 + C 0.0503894438 -1.5101078856 0.4973970616 + C -2.2522494263 1.0939390023 0.5071223352 + O -1.3442704959 0.9805047114 -0.5670723165 + H -1.6364493092 -2.4702446776 0.5107388810 + H 2.5795869503 -1.0635074162 0.7087828650 + H 0.2260235489 2.9673918707 -0.9542443068 + H 3.8942575447 0.9939045798 0.1906534777 + H 2.7092481801 3.0248586682 -0.6548125937 + H -3.7624539032 -0.0566217379 -0.4450668993 + H -4.3588489887 1.0633709818 0.8215074473 + H -3.8586678232 1.6745477426 -0.7861650790 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001427216 0.000079756 0.000198296 + 2 -0.001119958 -0.000364172 0.000017926 + 3 -0.000195456 -0.000733466 0.000626304 + 4 0.000471257 0.000608837 0.000084665 + 5 0.000322423 0.000061347 -0.000015169 + 6 -0.000996178 -0.000666177 0.000269822 + 7 0.002796209 0.000426029 -0.001751109 + 8 0.001558971 -0.001759833 0.000904509 + 9 0.001123807 0.000762385 0.002374479 + 10 -0.002267409 -0.000480152 -0.000614824 + 11 0.001774062 0.002490344 0.000078566 + 12 -0.002066913 0.000692347 -0.000145895 + 13 -0.001064561 -0.000859038 -0.001507661 + 14 -0.000989166 -0.000194465 -0.000435386 + 15 -0.000430940 0.000110529 -0.000090702 + 16 -0.000090192 0.000326096 0.000432885 + 17 0.000421874 -0.000069368 -0.000070635 + 18 0.000030621 -0.000082586 -0.000105122 + 19 -0.000146319 -0.000615436 -0.000550012 + 20 -0.000490719 -0.000021558 0.000568826 + 21 -0.000068628 0.000288579 -0.000269761 + + Nuclear force contribution to virial = 0.046592496 + Reading points 1 to 5 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 4 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 5 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14618464 -648.14637047 0.00000000 + GX1 / ANGSTROM 2.09542282 2.09200704 2.08902206 0.00269705 -0.00000000 + GY1 / ANGSTROM -0.16774717 -0.16988754 -0.17026590 0.00015072 -0.00000000 + GZ1 / ANGSTROM 0.34940986 0.33835966 0.33015352 0.00037473 -0.00000000 + GX2 / ANGSTROM 0.75809802 0.76720063 0.77635492 -0.00211641 -0.00000000 + GY2 / ANGSTROM 2.08340848 2.09674481 2.10646890 -0.00068819 -0.00000000 + GZ2 / ANGSTROM -0.61139742 -0.60215966 -0.59803849 0.00003387 -0.00000000 + GX3 / ANGSTROM 2.81476430 2.81848589 2.82175328 -0.00036936 0.01163935 + GY3 / ANGSTROM 0.98988882 0.98218606 0.97728882 -0.00138605 0.02499656 + GZ3 / ANGSTROM 0.06292887 0.04936081 0.03864438 0.00118354 0.03475114 + GX4 / ANGSTROM 2.14342473 2.15372084 2.16234854 0.00089055 0.04324530 + GY4 / ANGSTROM 2.12130482 2.12123706 2.12230328 0.00115054 0.04796570 + GZ4 / ANGSTROM -0.42254841 -0.42637708 -0.42777681 0.00015999 0.05557467 + GX5 / ANGSTROM -3.65620942 -3.65238308 -3.64795866 0.00060929 0.06847053 + GY5 / ANGSTROM 0.95855170 0.93908806 0.92153252 0.00011593 0.07596735 + GZ5 / ANGSTROM 0.01013821 -0.00111318 -0.00950054 -0.00002867 0.09316905 + GX6 / ANGSTROM 0.69869360 0.69277093 0.68887299 -0.00188250 0.10940497 + GY6 / ANGSTROM -0.23196824 -0.22092625 -0.21076527 -0.00125889 0.17710931 + GZ6 / ANGSTROM 0.15968466 0.16191887 0.16425841 0.00050989 0.20195779 + GX7 / ANGSTROM 0.04536601 0.04628473 0.04760814 0.00528407 0.21441670 + GY7 / ANGSTROM 0.92058569 0.93768425 0.95184709 0.00080508 0.25357555 + GZ7 / ANGSTROM -0.32152728 -0.31509091 -0.30910198 -0.00330912 0.26611618 + GX8 / ANGSTROM 0.67283036 0.65880969 0.63870746 0.00294603 0.27095721 + GY8 / ANGSTROM -2.50748078 -2.49518603 -2.48527851 -0.00332560 0.30715153 + GZ8 / ANGSTROM 0.94187467 0.94483220 0.94335985 0.00170927 0.31957701 + GX9 / ANGSTROM -1.87263240 -1.88861696 -1.90020638 0.00212369 0.33761872 + GY9 / ANGSTROM 1.33519052 1.29611059 1.24992083 0.00144070 0.34975079 + GZ9 / ANGSTROM 1.64918811 1.66130089 1.66991468 0.00448711 0.36140850 + GX10 / ANGSTROM -1.29958850 -1.31266544 -1.32512912 -0.00428478 0.42047090 + GY10 / ANGSTROM -1.60105736 -1.57640686 -1.54772059 -0.00090736 0.45784165 + GZ10 / ANGSTROM 0.23653934 0.26264753 0.28305777 -0.00116185 0.51329342 + GX11 / ANGSTROM 0.06011485 0.05038944 0.03827336 0.00335249 0.57135291 + GY11 / ANGSTROM -1.52600936 -1.51010789 -1.49446621 0.00470607 0.71833551 + GZ11 / ANGSTROM 0.48690344 0.49739706 0.50408427 0.00014847 0.84612299 + GX12 / ANGSTROM -2.24863186 -2.25224943 -2.25327935 -0.00390590 1.06503010 + GY12 / ANGSTROM 1.10559322 1.09393900 1.07748584 0.00130835 1.15292292 + GZ12 / ANGSTROM 0.50246636 0.50712234 0.50956860 -0.00027570 1.29873478 + GX13 / ANGSTROM -1.34824504 -1.34427050 -1.33885220 -0.00201173 1.63537370 + GY13 / ANGSTROM 0.94753062 0.98050471 1.00709695 -0.00162335 2.09421725 + GZ13 / ANGSTROM -0.57180800 -0.56707232 -0.56156603 -0.00284907 2.12467859 + GX14 / ANGSTROM -1.62281738 -1.63644931 -1.64905710 -0.00186925 2.17655031 + GY14 / ANGSTROM -2.49757373 -2.47024468 -2.43803567 -0.00036749 2.34313389 + GZ14 / ANGSTROM 0.48073090 0.51073888 0.53962862 -0.00082276 3.07186290 + GX15 / ANGSTROM 2.58523156 2.57958695 2.57562914 -0.00081436 3.22618066 + GY15 / ANGSTROM -1.05700624 -1.06350742 -1.06707442 0.00020887 3.70078451 + GZ15 / ANGSTROM 0.72740307 0.70878286 0.69499582 -0.00017140 3.85016613 + GX16 / ANGSTROM 0.21175835 0.22602355 0.23960375 -0.00017044 4.12596366 + GY16 / ANGSTROM 2.94647565 2.96739187 2.97962853 0.00061623 4.47442073 + GZ16 / ANGSTROM -0.97472127 -0.95424431 -0.94929295 0.00081803 4.79055498 + GX17 / ANGSTROM 3.88926764 3.89425754 3.89793152 0.00079723 4.94975544 + GY17 / ANGSTROM 1.01095648 0.99390458 0.98064946 -0.00013109 5.09293138 + GZ17 / ANGSTROM 0.21351160 0.19065348 0.17175634 -0.00013348 5.57364498 + GX18 / ANGSTROM 2.69185191 2.70924818 2.72232864 0.00005787 5.60586402 + GY18 / ANGSTROM 3.02962649 3.02485867 3.02416002 -0.00015607 6.28876807 + GZ18 / ANGSTROM -0.64940493 -0.65481259 -0.65257054 -0.00019865 6.51728114 + GX19 / ANGSTROM -3.78284533 -3.76245390 -3.74745317 -0.00027650 6.99694164 + GY19 / ANGSTROM -0.04066360 -0.05662174 -0.07042341 -0.00116300 7.10093333 + GZ19 / ANGSTROM -0.42379097 -0.44506690 -0.45994152 -0.00103937 7.23579882 + GX20 / ANGSTROM -4.35269803 -4.35884899 -4.35948178 -0.00092732 7.35434464 + GY20 / ANGSTROM 1.10164715 1.06337098 1.03169399 -0.00004074 7.40070144 + GZ20 / ANGSTROM 0.83884994 0.82150745 0.80895382 0.00107492 8.44264144 + GX21 / ANGSTROM -3.86097618 -3.85866782 -3.85483603 -0.00012969 8.61419408 + GY21 / ANGSTROM 1.68742683 1.67454774 1.66263376 0.00054534 8.92823303 + GZ21 / ANGSTROM -0.78191075 -0.78616508 -0.78806722 -0.00050977 11.07883174 + Convergence: 0.00000000 (line search) 0.20932929 0.00767596 (total) + + Geometry written to block 6 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 6 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.947679570 -0.321755922 0.623899732 + 2 C 6.00 1.467098176 3.980649325 -1.130128955 + 3 C 6.00 5.332340913 1.846808223 0.073027296 + 4 C 6.00 4.086246545 4.010571976 -0.808381007 + 5 C 6.00 -6.893642808 1.741444082 -0.017953417 + 6 C 6.00 1.301781296 -0.398288630 0.310403406 + 7 C 6.00 0.089966344 1.798730317 -0.584118085 + 8 O 8.00 1.206982175 -4.696495754 1.782691764 + 9 O 8.00 -3.590869657 2.362008056 3.155681411 + 10 O 8.00 -2.504131117 -2.924768048 0.534901673 + 11 C 6.00 0.072326177 -2.824131858 0.952581217 + 12 C 6.00 -4.258080873 2.036153157 0.962945100 + 13 O 8.00 -2.530063996 1.903137417 -1.061206007 + 14 H 1.00 -3.116266292 -4.607219715 1.019750295 + 15 H 1.00 4.867233692 -2.016478414 1.313351758 + 16 H 1.00 0.452785465 5.630681886 -1.793903703 + 17 H 1.00 7.366023043 1.853158904 0.324572444 + 18 H 1.00 5.144455564 5.714834222 -1.233179601 + 19 H 1.00 -7.081660180 -0.133080967 -0.869163509 + 20 H 1.00 -8.238226643 1.949619094 1.528701174 + 21 H 1.00 -7.284584377 3.141922464 -1.489231226 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631238858 1- 6 2.665504620 1-15 2.047683619 2- 4 2.639006495 2- 7 2.637307436 + ( 1.392391635) ( 1.410524296) ( 1.083587502) ( 1.396502092) ( 1.395602988) + + 2-16 2.047445884 3- 4 2.647924725 3-17 2.049189668 4-18 2.050553579 5-12 2.827578832 + ( 1.083461698) ( 1.401221416) ( 1.084384469) ( 1.085106220) ( 1.496290275) + + 5-19 2.067305810 5-20 2.059947317 5-21 2.068534119 6- 7 2.663748567 6-11 2.794399326 + ( 1.093971119) ( 1.090077172) ( 1.094621112) ( 1.409595032) ( 1.478732436) + + 7-13 2.665159041 8-11 2.341425701 9-12 2.315047463 10-11 2.612032931 10-14 1.854839958 + ( 1.410341423) ( 1.239029117) ( 1.225070355) ( 1.382228296) ( 0.981539032) + + 12-13 2.664755752 + ( 1.410128012) + + Bond angles + + 1- 3- 4 119.70345593 1- 3-17 119.94124167 1- 6- 7 117.86542915 1- 6-11 115.76187559 + + 2- 4- 3 119.89218813 2- 4-18 119.75837110 2- 7- 6 120.95339444 2- 7-13 116.35043918 + + 3- 1- 6 121.42680502 3- 1-15 121.08249675 3- 4-18 120.34858316 4- 2- 7 120.15780663 + + 4- 2-16 121.47082866 4- 3-17 120.35523534 5-12- 9 127.72564032 5-12-13 109.61650711 + + 6- 1-15 117.49066114 6- 7-13 122.65978864 6-11- 8 124.22634694 6-11-10 115.51055900 + + 7- 2-16 118.37074295 7- 6-11 126.37164075 7-13-12 120.22987295 8-11-10 120.25719742 + + 9-12-13 122.65651664 11-10-14 108.58274896 12- 5-19 108.79096303 12- 5-20 109.71886329 + + 12- 5-21 110.63024078 19- 5-20 109.96342699 19- 5-21 107.68913083 20- 5-21 110.01413880 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.13612600 + + + Eigenvalues of metric + + 1 0.552E-03 0.182E-02 0.309E-02 0.446E-02 0.555E-02 0.614E-02 0.738E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43476742. AND WROTE 27213908. INTEGRALS IN 81 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 1.60 SEC + SORT2 READ 27213908. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.83 SEC, REAL TIME: 1.34 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98510 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.7 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14512524 2141.188555 -0.23383 0.48115 -0.86951 0 start + 2 0.000D+00 0.383D-03 -648.14641756 2141.290747 -0.24426 0.48764 -0.85425 1 diag + 3 0.736D-03 0.533D-04 -648.14641752 2141.169838 -0.24919 0.48463 -0.87367 2 diag + 4 0.152D-03 0.753D-04 -648.14643443 2141.235124 -0.23987 0.48336 -0.85663 3 diag + 5 0.881D-04 0.234D-04 -648.14643594 2141.242923 -0.24571 0.48748 -0.86210 4 diag + 6 0.309D-04 0.884D-05 -648.14643622 2141.241538 -0.24327 0.48528 -0.86024 5 diag + 7 0.122D-04 0.251D-05 -648.14643625 2141.238014 -0.24405 0.48574 -0.86065 6 diag + 8 0.383D-05 0.562D-06 -648.14643625 2141.238429 -0.24380 0.48566 -0.86066 7 orth + 9 0.109D-05 0.348D-06 -648.14643625 2141.238382 -0.24387 0.48570 -0.86064 8 diag + 10 0.407D-06 0.101D-06 -648.14643625 2141.238545 -0.24386 0.48567 -0.86066 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146436248535 + Nuclear energy 778.13612600 + One-electron energy -2427.58027061 + Two-electron energy 1070.61927271 + SCF exchange energy -82.22282470 Factor= 0.2000 + Density functional -69.32156435 B88=-82.67577426 DIRAC=-74.58403027 LYP= -3.26366471 VWN5= -6.23534760 + Virial quotient -1.00513824 + !RKS STATE 1.1 Dipole moment -0.24386341 0.48566857 -0.86066312 + Dipole moment /Debye -0.61979836 1.23436553 -2.18744417 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.197919 -19.194396 -19.148557 -19.147700 -10.337956 -10.333657 -10.271914 -10.222149 -10.210215 -10.206290 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204213 -10.201819 -10.194857 -1.119387 -1.109777 -1.036201 -1.027147 -0.878480 -0.788428 -0.782221 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747825 -0.679919 -0.643189 -0.609794 -0.587773 -0.528856 -0.506405 -0.495145 -0.482576 -0.469866 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467602 -0.456511 -0.450225 -0.446806 -0.414801 -0.405557 -0.400160 -0.390224 -0.379139 -0.366334 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360511 -0.321682 -0.309093 -0.285293 -0.281647 -0.270197 -0.257690 -0.061292 -0.016006 + + HOMO 47.1 -0.257690 = -7.0121eV + LUMO 48.1 -0.061292 = -1.6678eV + LUMO-HOMO 0.196398 = 5.3443eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.36 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS INT + CPU TIMES * 334.22 23.98 25.30 25.83 24.57 25.88 22.35 8.49 + REAL TIME * 414.67 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 334.1 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14643625 + C 2.0890220570 -0.1702659008 0.3301535189 + C 0.7763549182 2.1064688996 -0.5980384864 + C 2.8217532819 0.9772888210 0.0386443806 + C 2.1623485418 2.1223032845 -0.4277768051 + C -3.6479586611 0.9215325191 -0.0095005392 + C 0.6888729928 -0.2107652656 0.1642584080 + C 0.0476081391 0.9518470887 -0.3091019781 + O 0.6387074585 -2.4852785150 0.9433598521 + O -1.9002063827 1.2499208309 1.6699146817 + O -1.3251291153 -1.5477205928 0.2830577746 + C 0.0382733646 -1.4944662144 0.5040842695 + C -2.2532793523 1.0774858449 0.5095686004 + O -1.3388522042 1.0070969465 -0.5615660330 + H -1.6490570991 -2.4380356699 0.5396286151 + H 2.5756291405 -1.0670744191 0.6949958176 + H 0.2396037487 2.9796285254 -0.9492929548 + H 3.8979315151 0.9806494569 0.1717563402 + H 2.7223286374 3.0241600235 -0.6525705392 + H -3.7474531694 -0.0704234146 -0.4599415198 + H -4.3594817819 1.0316939906 0.8089538206 + H -3.8548360295 1.6626337606 -0.7880672237 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000525753 0.000032113 -0.000013833 + 2 -0.000281239 0.000007441 0.000014047 + 3 -0.000189693 -0.000185426 0.000248502 + 4 -0.000051952 0.000168850 0.000205039 + 5 0.000098357 -0.000276644 -0.000022689 + 6 -0.000769979 -0.000191296 0.000214121 + 7 0.000945621 -0.000469855 -0.001553762 + 8 -0.000508004 0.000646083 -0.000373462 + 9 0.000084515 0.000268976 0.000031448 + 10 -0.000876440 -0.000561828 -0.000118181 + 11 0.001340817 -0.000291707 0.001083444 + 12 -0.001225320 0.000455209 0.000881728 + 13 0.000465158 -0.000295510 -0.000808893 + 14 0.000149350 0.000547347 -0.000408829 + 15 -0.000071826 0.000103010 -0.000045257 + 16 -0.000062976 -0.000021880 0.000390451 + 17 -0.000086239 -0.000076177 -0.000210542 + 18 0.000043473 0.000015991 0.000121782 + 19 0.000404458 0.000284323 0.000420657 + 20 0.000125642 -0.000311989 -0.000128350 + 21 -0.000059475 0.000152967 0.000072580 + + Nuclear force contribution to virial = -0.003146864 + Reading points 1 to 6 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 6 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14637047 -648.14643625 0.00000000 + GX1 / ANGSTROM 2.09200704 2.08902206 2.08821599 0.00099353 -0.00000000 + GY1 / ANGSTROM -0.16988754 -0.17026590 -0.16956266 0.00006068 -0.00000000 + GZ1 / ANGSTROM 0.33835966 0.33015352 0.32574802 -0.00002614 -0.00000000 + GX2 / ANGSTROM 0.76720063 0.77635492 0.78260783 -0.00053146 -0.00000000 + GY2 / ANGSTROM 2.09674481 2.10646890 2.11259927 0.00001406 0.00000000 + GZ2 / ANGSTROM -0.60215966 -0.59803849 -0.59562607 0.00002654 0.00000000 + GX3 / ANGSTROM 2.81848589 2.82175328 2.82534691 -0.00035847 0.01209576 + GY3 / ANGSTROM 0.98218606 0.97728882 0.97523247 -0.00035040 0.02515244 + GZ3 / ANGSTROM 0.04936081 0.03864438 0.03349393 0.00046960 0.03486727 + GX4 / ANGSTROM 2.15372084 2.16234854 2.16906209 -0.00009818 0.04373319 + GY4 / ANGSTROM 2.12123706 2.12230328 2.12207903 0.00031908 0.04829390 + GZ4 / ANGSTROM -0.42637708 -0.42777681 -0.43202007 0.00038747 0.05591832 + GX5 / ANGSTROM -3.65238308 -3.64795866 -3.64831124 0.00018587 0.06886004 + GY5 / ANGSTROM 0.93908806 0.92153252 0.91314897 -0.00052278 0.07631652 + GZ5 / ANGSTROM -0.00111318 -0.00950054 -0.01569884 -0.00004288 0.09383141 + GX6 / ANGSTROM 0.69277093 0.68887299 0.68731497 -0.00145505 0.10922252 + GY6 / ANGSTROM -0.22092625 -0.21076527 -0.20378142 -0.00036150 0.17806032 + GZ6 / ANGSTROM 0.16191887 0.16425841 0.16633475 0.00040463 0.20375633 + GX7 / ANGSTROM 0.04628473 0.04760814 0.04793356 0.00178696 0.21583096 + GY7 / ANGSTROM 0.93768425 0.95184709 0.96170385 -0.00088790 0.25545429 + GZ7 / ANGSTROM -0.31509091 -0.30910198 -0.30339077 -0.00293619 0.26700306 + GX8 / ANGSTROM 0.65880969 0.63870746 0.63307736 -0.00095999 0.27158979 + GY8 / ANGSTROM -2.49518603 -2.48527851 -2.48038849 0.00122092 0.30800136 + GZ8 / ANGSTROM 0.94483220 0.94335985 0.93884316 -0.00070574 0.32124520 + GX9 / ANGSTROM -1.88861696 -1.90020638 -1.91071278 0.00015971 0.34015644 + GY9 / ANGSTROM 1.29611059 1.24992083 1.21011292 0.00050829 0.35345393 + GZ9 / ANGSTROM 1.66130089 1.66991468 1.67942054 0.00005943 0.36533766 + GX10 / ANGSTROM -1.31266544 -1.32512912 -1.33074136 -0.00165623 0.42304260 + GY10 / ANGSTROM -1.57640686 -1.54772059 -1.53327431 -0.00106170 0.46129442 + GZ10 / ANGSTROM 0.26264753 0.28305777 0.29833259 -0.00022333 0.51672906 + GX11 / ANGSTROM 0.05038944 0.03827336 0.03364509 0.00253378 0.57394531 + GY11 / ANGSTROM -1.51010789 -1.49446621 -1.48577723 -0.00055125 0.72120599 + GZ11 / ANGSTROM 0.49739706 0.50408427 0.50746933 0.00204741 0.84999859 + GX12 / ANGSTROM -2.25224943 -2.25327935 -2.25635016 -0.00231552 1.07001771 + GY12 / ANGSTROM 1.09393900 1.07748584 1.06393985 0.00086022 1.15874290 + GZ12 / ANGSTROM 0.50712234 0.50956860 0.51323566 0.00166622 1.30719256 + GX13 / ANGSTROM -1.34427050 -1.33885220 -1.33675654 0.00087902 1.64602195 + GY13 / ANGSTROM 0.98050471 1.00709695 1.02518554 -0.00055843 2.10426248 + GZ13 / ANGSTROM -0.56707232 -0.56156603 -0.55486719 -0.00152859 2.13313714 + GX14 / ANGSTROM -1.63644931 -1.64905710 -1.65474751 0.00028223 2.18187154 + GY14 / ANGSTROM -2.47024468 -2.43803567 -2.42169594 0.00103434 2.35778456 + GZ14 / ANGSTROM 0.51073888 0.53962862 0.56227559 -0.00077258 3.08233378 + GX15 / ANGSTROM 2.57958695 2.57562914 2.57374036 -0.00013573 3.23220141 + GY15 / ANGSTROM -1.06350742 -1.06707442 -1.06899812 0.00019466 3.71294248 + GZ15 / ANGSTROM 0.70878286 0.69499582 0.68652322 -0.00008552 3.87590486 + GX16 / ANGSTROM 0.22602355 0.23960375 0.24949646 -0.00011901 4.14848712 + GY16 / ANGSTROM 2.96739187 2.97962853 2.98816002 -0.00004135 4.49049027 + GZ16 / ANGSTROM -0.95424431 -0.94929295 -0.94649590 0.00073784 4.80688038 + GX17 / ANGSTROM 3.89425754 3.89793152 3.90163409 -0.00016297 4.97885858 + GY17 / ANGSTROM 0.99390458 0.98064946 0.97515583 -0.00014395 5.11423741 + GZ17 / ANGSTROM 0.19065348 0.17175634 0.16600768 -0.00039787 5.58807425 + GX18 / ANGSTROM 2.70924818 2.72232864 2.73191064 0.00008215 5.61476327 + GY18 / ANGSTROM 3.02485867 3.02416002 3.02111912 0.00003022 6.31474919 + GZ18 / ANGSTROM -0.65481259 -0.65257054 -0.66112882 0.00023013 6.54314382 + GX19 / ANGSTROM -3.76245390 -3.74745317 -3.74939076 0.00076432 7.03817894 + GY19 / ANGSTROM -0.05662174 -0.07042341 -0.07422103 0.00053729 7.11630745 + GZ19 / ANGSTROM -0.44506690 -0.45994152 -0.47646562 0.00079493 7.25250289 + GX20 / ANGSTROM -4.35884899 -4.35948178 -4.36443887 0.00023743 7.39602508 + GY20 / ANGSTROM 1.06337098 1.03169399 1.01746595 -0.00058957 7.47228052 + GZ20 / ANGSTROM 0.82150745 0.80895382 0.79960353 -0.00024255 8.48732612 + GX21 / ANGSTROM -3.85866782 -3.85483603 -3.85035611 -0.00011239 8.65404889 + GY21 / ANGSTROM 1.67454774 1.66263376 1.66047636 0.00028907 8.99866090 + GZ21 / ANGSTROM -0.78616508 -0.78806722 -0.78907472 0.00013716 11.15257152 + Convergence: 0.00000000 (line search) 0.13992453 0.00383002 (total) + + Geometry written to block 7 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 7 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.946156321 -0.320426991 0.615574537 + 2 C 6.00 1.478914462 3.992234050 -1.125570143 + 3 C 6.00 5.339131882 1.842922290 0.063294352 + 4 C 6.00 4.098933308 4.010148199 -0.816399614 + 5 C 6.00 -6.894309095 1.725601472 -0.029666515 + 6 C 6.00 1.298837055 -0.385091068 0.314327129 + 7 C 6.00 0.090581292 1.817356905 -0.573325471 + 8 O 8.00 1.196342833 -4.687254943 1.774156458 + 9 O 8.00 -3.610723874 2.286782005 3.173644873 + 10 O 8.00 -2.514736718 -2.897468529 0.563766882 + 11 C 6.00 0.063580009 -2.807712065 0.958978063 + 12 C 6.00 -4.263883857 2.010554940 0.969874840 + 13 O 8.00 -2.526103762 1.937319900 -1.048547035 + 14 H 1.00 -3.127019608 -4.576342108 1.062546874 + 15 H 1.00 4.863664413 -2.020113678 1.297340878 + 16 H 1.00 0.471479978 5.646804080 -1.788618037 + 17 H 1.00 7.373019899 1.842777457 0.313709049 + 18 H 1.00 5.162562920 5.709087740 -1.249352398 + 19 H 1.00 -7.085321698 -0.140257415 -0.900389535 + 20 H 1.00 -8.247594179 1.922732002 1.511031692 + 21 H 1.00 -7.276118565 3.137845572 -1.491135118 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631629614 1- 6 2.665188688 1-15 2.048306929 2- 4 2.638258154 2- 7 2.638661359 + ( 1.392598415) ( 1.410357111) ( 1.083917344) ( 1.396106087) ( 1.396319453) + + 2-16 2.047476186 3- 4 2.647418009 3-17 2.049245717 4-18 2.050646636 5-12 2.828324297 + ( 1.083477734) ( 1.400953273) ( 1.084414129) ( 1.085155464) ( 1.496684758) + + 5-19 2.067866964 5-20 2.060095126 5-21 2.067873871 6- 7 2.664317211 6-11 2.794732060 + ( 1.094268069) ( 1.090155389) ( 1.094271724) ( 1.409895946) ( 1.478908511) + + 7-13 2.662192203 8-11 2.341014494 9-12 2.315064084 10-11 2.609974185 10-14 1.855340484 + ( 1.408771440) ( 1.238811516) ( 1.225079151) ( 1.381138855) ( 0.981803899) + + 12-13 2.664445514 + ( 1.409963841) + + Bond angles + + 1- 3- 4 119.65140133 1- 3-17 119.97689032 1- 6- 7 117.90818021 1- 6-11 115.72110727 + + 2- 4- 3 119.90730070 2- 4-18 119.73426635 2- 7- 6 120.82860211 2- 7-13 116.27342641 + + 3- 1- 6 121.46622511 3- 1-15 120.99035371 3- 4-18 120.35747142 4- 2- 7 120.23737667 + + 4- 2-16 121.40593275 4- 3-17 120.37169192 5-12- 9 127.64950066 5-12-13 109.63875241 + + 6- 1-15 117.54337850 6- 7-13 122.85165235 6-11- 8 124.22369121 6-11-10 115.56382351 + + 7- 2-16 118.35649696 7- 6-11 126.36929950 7-13-12 120.46912893 8-11-10 120.20696915 + + 9-12-13 122.71016440 11-10-14 108.44651252 12- 5-19 109.00345664 12- 5-20 109.69400107 + + 12- 5-21 110.65137773 19- 5-20 109.91182760 19- 5-21 107.55253741 20- 5-21 109.99394556 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.49193599 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.309E-02 0.447E-02 0.555E-02 0.612E-02 0.739E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43476172. AND WROTE 27222836. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.55 SEC + SORT2 READ 27222836. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.32 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99688 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14578787 2141.945757 -0.23752 0.49141 -0.86761 0 start + 2 0.000D+00 0.297D-03 -648.14657101 2141.945118 -0.24325 0.49224 -0.85424 1 diag + 3 0.561D-03 0.395D-04 -648.14657199 2141.921246 -0.24560 0.49595 -0.87235 2 diag + 4 0.112D-03 0.551D-04 -648.14658081 2141.948084 -0.23958 0.49161 -0.85720 3 diag + 5 0.618D-04 0.156D-04 -648.14658144 2141.939270 -0.24431 0.49375 -0.86082 4 diag + 6 0.219D-04 0.725D-05 -648.14658163 2141.940318 -0.24233 0.49304 -0.85995 5 diag + 7 0.816D-05 0.141D-05 -648.14658164 2141.940443 -0.24259 0.49306 -0.86007 6 diag + 8 0.222D-05 0.452D-06 -648.14658164 2141.940903 -0.24246 0.49304 -0.86013 7 orth + 9 0.909D-06 0.373D-06 -648.14658164 2141.940200 -0.24262 0.49314 -0.86003 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146581637295 + Nuclear energy 778.49193599 + One-electron energy -2428.28617594 + Two-electron energy 1070.97010004 + SCF exchange energy -82.22389662 Factor= 0.2000 + Density functional -69.32244172 B88=-82.67666033 DIRAC=-74.58519377 LYP= -3.26382389 VWN5= -6.23543911 + Virial quotient -1.00513433 + !RKS STATE 1.1 Dipole moment -0.24262360 0.49313892 -0.86002734 + Dipole moment /Debye -0.61664729 1.25335201 -2.18582828 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198235 -19.194764 -19.148481 -19.147493 -10.337897 -10.333795 -10.272164 -10.222152 -10.210045 -10.206239 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204081 -10.201689 -10.194845 -1.119981 -1.109991 -1.036477 -1.027287 -0.878408 -0.788408 -0.782219 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747711 -0.680077 -0.643374 -0.609916 -0.587923 -0.528717 -0.506660 -0.495359 -0.482784 -0.469930 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467683 -0.456381 -0.450304 -0.446666 -0.414769 -0.405617 -0.400308 -0.390151 -0.379496 -0.365925 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360419 -0.322048 -0.309689 -0.285345 -0.281530 -0.270119 -0.257262 -0.061160 -0.016296 + + HOMO 47.1 -0.257262 = -7.0005eV + LUMO 48.1 -0.061160 = -1.6643eV + LUMO-HOMO 0.196102 = 5.3362eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.43 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS INT + CPU TIMES * 390.90 23.37 23.98 25.30 25.83 24.57 25.88 22.35 8.49 + REAL TIME * 477.40 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 390.8 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14658164 + C 2.0882159884 -0.1695626607 0.3257480156 + C 0.7826078272 2.1125992724 -0.5956260670 + C 2.8253469078 0.9752324740 0.0334939285 + C 2.1690620879 2.1220790315 -0.4320200693 + C -3.6483112449 0.9131489710 -0.0156988434 + C 0.6873149677 -0.2037814167 0.1663347527 + C 0.0479335553 0.9617038546 -0.3033907726 + O 0.6330773613 -2.4803884884 0.9388431630 + O -1.9107127820 1.2101129191 1.6794205361 + O -1.3307413578 -1.5332743095 0.2983325852 + C 0.0336450919 -1.4857772340 0.5074693349 + C -2.2563501592 1.0639398516 0.5132356609 + O -1.3367565383 1.0251855377 -0.5548671934 + H -1.6547475087 -2.4216959440 0.5622755894 + H 2.5737403596 -1.0689981178 0.6865232247 + H 0.2494964587 2.9881600227 -0.9464959010 + H 3.9016340920 0.9751558313 0.1660076789 + H 2.7319106371 3.0211191160 -0.6611288153 + H -3.7493907609 -0.0742210275 -0.4764656212 + H -4.3644388687 1.0174659545 0.7996035334 + H -3.8503561144 1.6604763620 -0.7890747202 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000026923 -0.000044926 -0.000274182 + 2 0.000299788 0.000163954 0.000197102 + 3 -0.000028791 0.000113673 0.000238555 + 4 -0.000177430 -0.000073225 0.000048334 + 5 0.000231285 -0.000445362 0.000079818 + 6 -0.000419405 0.000085475 0.000293639 + 7 -0.000365907 -0.000843739 -0.001544266 + 8 -0.000789004 0.001013246 -0.000599775 + 9 -0.000024587 0.000113232 0.000333501 + 10 -0.000270498 -0.000140069 0.000030565 + 11 0.000642721 -0.000759375 0.001135397 + 12 -0.000467164 0.000390255 0.000654159 + 13 0.001185351 0.000085789 -0.000781746 + 14 0.000355689 0.000299148 -0.000194962 + 15 0.000185075 -0.000048994 -0.000060959 + 16 -0.000012876 -0.000005470 0.000389223 + 17 -0.000070537 0.000033885 -0.000024198 + 18 0.000054358 -0.000009549 0.000014289 + 19 -0.000195902 0.000372637 0.000040775 + 20 0.000016945 -0.000225814 -0.000170288 + 21 -0.000122188 -0.000074770 0.000195020 + + Nuclear force contribution to virial = -0.005416587 + Reading points 1 to 7 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 7 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14643625 -648.14658164 0.00000000 + GX1 / ANGSTROM 2.08902206 2.08821599 2.08790686 -0.00005088 -0.00000000 + GY1 / ANGSTROM -0.17026590 -0.16956266 -0.16848783 -0.00008490 -0.00000000 + GZ1 / ANGSTROM 0.33015352 0.32574802 0.32742486 -0.00051813 -0.00000000 + GX2 / ANGSTROM 0.77635492 0.78260783 0.78179877 0.00056652 0.00000000 + GY2 / ANGSTROM 2.10646890 2.11259927 2.11192539 0.00030983 0.00000000 + GZ2 / ANGSTROM -0.59803849 -0.59562607 -0.59648119 0.00037247 0.00000000 + GX3 / ANGSTROM 2.82175328 2.82534691 2.82493653 -0.00005441 0.01273989 + GY3 / ANGSTROM 0.97728882 0.97523247 0.97611035 0.00021481 0.02547441 + GZ3 / ANGSTROM 0.03864438 0.03349393 0.03355674 0.00045080 0.03517438 + GX4 / ANGSTROM 2.16234854 2.16906209 2.16820143 -0.00033529 0.04459739 + GY4 / ANGSTROM 2.12230328 2.12207903 2.12189854 -0.00013838 0.04877086 + GZ4 / ANGSTROM -0.42777681 -0.43202007 -0.43340199 0.00009134 0.05725350 + GX5 / ANGSTROM -3.64795866 -3.64831124 -3.65013704 0.00043707 0.06969913 + GY5 / ANGSTROM 0.92153252 0.91314897 0.91823789 -0.00084161 0.07682704 + GZ5 / ANGSTROM -0.00950054 -0.01569884 -0.01729599 0.00015083 0.09735182 + GX6 / ANGSTROM 0.68887299 0.68731497 0.68753143 -0.00079256 0.11161812 + GY6 / ANGSTROM -0.21076527 -0.20378142 -0.20358545 0.00016152 0.17907539 + GZ6 / ANGSTROM 0.16425841 0.16633475 0.16774267 0.00055490 0.20434260 + GX7 / ANGSTROM 0.04760814 0.04793356 0.04662940 -0.00069146 0.21730470 + GY7 / ANGSTROM 0.95184709 0.96170385 0.96221167 -0.00159444 0.26144905 + GZ7 / ANGSTROM -0.30910198 -0.30339077 -0.29985824 -0.00291824 0.26709124 + GX8 / ANGSTROM 0.63870746 0.63307736 0.63894362 -0.00149100 0.27174674 + GY8 / ANGSTROM -2.48527851 -2.48038849 -2.48290101 0.00191476 0.30780925 + GZ8 / ANGSTROM 0.94335985 0.93884316 0.93418324 -0.00113341 0.32152128 + GX9 / ANGSTROM -1.90020638 -1.91071278 -1.91476363 -0.00004646 0.33977805 + GY9 / ANGSTROM 1.24992083 1.21011292 1.19794795 0.00021398 0.35564496 + GZ9 / ANGSTROM 1.66991468 1.67942054 1.68206108 0.00063023 0.36968338 + GX10 / ANGSTROM -1.32512912 -1.33074136 -1.32723169 -0.00051117 0.42499194 + GY10 / ANGSTROM -1.54772059 -1.53327431 -1.53822447 -0.00026469 0.46220981 + GZ10 / ANGSTROM 0.28305777 0.29833259 0.29945764 0.00005776 0.51851486 + GX11 / ANGSTROM 0.03827336 0.03364509 0.03637728 0.00121457 0.57485080 + GY11 / ANGSTROM -1.49446621 -1.48577723 -1.48811333 -0.00143501 0.72549868 + GZ11 / ANGSTROM 0.50408427 0.50746933 0.50596921 0.00214559 0.85202534 + GX12 / ANGSTROM -2.25327935 -2.25635016 -2.25847017 -0.00088281 1.07020583 + GY12 / ANGSTROM 1.07748584 1.06393985 1.06068953 0.00073748 1.15942268 + GZ12 / ANGSTROM 0.50956860 0.51323566 0.51472136 0.00123618 1.31459053 + GX13 / ANGSTROM -1.33885220 -1.33675654 -1.33815086 0.00223999 1.64914303 + GY13 / ANGSTROM 1.00709695 1.02518554 1.02675605 0.00016212 2.10643540 + GZ13 / ANGSTROM -0.56156603 -0.55486719 -0.54994026 -0.00147729 2.13628670 + GX14 / ANGSTROM -1.64905710 -1.65474751 -1.64943452 0.00067216 2.18353493 + GY14 / ANGSTROM -2.43803567 -2.42169594 -2.42673609 0.00056531 2.36117859 + GZ14 / ANGSTROM 0.53962862 0.56227559 0.56699328 -0.00036843 3.08321637 + GX15 / ANGSTROM 2.57562914 2.57374036 2.57349190 0.00034974 3.23191561 + GY15 / ANGSTROM -1.06707442 -1.06899812 -1.06753799 -0.00009258 3.71729982 + GZ15 / ANGSTROM 0.69499582 0.68652322 0.68917343 -0.00011520 3.87630733 + GX16 / ANGSTROM 0.23960375 0.24949646 0.24976253 -0.00002433 4.15591523 + GY16 / ANGSTROM 2.97962853 2.98816002 2.98644315 -0.00001034 4.49358701 + GZ16 / ANGSTROM -0.94929295 -0.94649590 -0.95180039 0.00073552 4.80880286 + GX17 / ANGSTROM 3.89793152 3.90163409 3.90111669 -0.00013330 4.98345181 + GY17 / ANGSTROM 0.98064946 0.97515583 0.97640917 0.00006403 5.11993379 + GZ17 / ANGSTROM 0.17175634 0.16600768 0.16641847 -0.00004573 5.58907518 + GX18 / ANGSTROM 2.72232864 2.73191064 2.73033103 0.00010272 5.61265511 + GY18 / ANGSTROM 3.02416002 3.02111912 3.02092977 -0.00001804 6.32601698 + GZ18 / ANGSTROM -0.65257054 -0.66112882 -0.66428448 0.00002700 6.55484223 + GX19 / ANGSTROM -3.74745317 -3.74939076 -3.75457686 -0.00037020 7.04367951 + GY19 / ANGSTROM -0.07042341 -0.07422103 -0.06908202 0.00070418 7.11372682 + GZ19 / ANGSTROM -0.45994152 -0.47646562 -0.47806348 0.00007705 7.25447630 + GX20 / ANGSTROM -4.35948178 -4.36443887 -4.36624967 0.00003202 7.39966987 + GY20 / ANGSTROM 1.03169399 1.01746595 1.02721597 -0.00042673 7.48093834 + GZ20 / ANGSTROM 0.80895382 0.79960353 0.79729051 -0.00032180 8.49508768 + GX21 / ANGSTROM -3.85483603 -3.85035611 -3.84583305 -0.00023090 8.65609634 + GY21 / ANGSTROM 1.66263376 1.66047636 1.66657274 -0.00014130 9.01835355 + GZ21 / ANGSTROM -0.78806722 -0.78907472 -0.79134646 0.00036853 11.16753590 + Convergence: 0.00000000 (line search) 0.05154235 0.00349335 (total) + + Geometry written to block 8 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 8 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.945572160 -0.318395847 0.618743317 + 2 C 6.00 1.477385568 3.990960596 -1.127186101 + 3 C 6.00 5.338356383 1.844581236 0.063413047 + 4 C 6.00 4.097306909 4.009807124 -0.819011070 + 5 C 6.00 -6.897759339 1.735218137 -0.032684686 + 6 C 6.00 1.299246117 -0.384720742 0.316987704 + 7 C 6.00 0.088116797 1.818316540 -0.566649951 + 8 O 8.00 1.207428454 -4.692002912 1.765350477 + 9 O 8.00 -3.618378868 2.263793554 3.178634773 + 10 O 8.00 -2.508104409 -2.906822975 0.565892934 + 11 C 6.00 0.068743092 -2.812126641 0.956143229 + 12 C 6.00 -4.267890088 2.004412731 0.972682399 + 13 O 8.00 -2.528738652 1.940287733 -1.039236478 + 14 H 1.00 -3.116979521 -4.585866599 1.071462021 + 15 H 1.00 4.863194890 -2.017354442 1.302349040 + 16 H 1.00 0.471982780 5.643559661 -1.798642065 + 17 H 1.00 7.372042159 1.845145919 0.314485333 + 18 H 1.00 5.159577897 5.708729929 -1.255315736 + 19 H 1.00 -7.095122004 -0.130546095 -0.903409047 + 20 H 1.00 -8.251016096 1.941156852 1.506660710 + 21 H 1.00 -7.267571212 3.149366058 -1.495428090 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631864255 1- 6 2.664300466 1-15 2.048367293 2- 4 2.638051341 2- 7 2.639062463 + ( 1.392722581) ( 1.409887084) ( 1.083949287) ( 1.395996646) ( 1.396531709) + + 2-16 2.047625832 3- 4 2.647088828 3-17 2.049125533 4-18 2.050638952 5-12 2.828328302 + ( 1.083556923) ( 1.400779078) ( 1.084350531) ( 1.085151397) ( 1.496686877) + + 5-19 2.068378375 5-20 2.059926904 5-21 2.067895894 6- 7 2.664774474 6-11 2.795524438 + ( 1.094538696) ( 1.090066370) ( 1.094283378) ( 1.410137919) ( 1.479327820) + + 7-13 2.661981864 8-11 2.342083584 9-12 2.314167046 10-11 2.607950485 10-14 1.856210251 + ( 1.408660133) ( 1.239377254) ( 1.224604459) ( 1.380067959) ( 0.982264160) + + 12-13 2.660183696 + ( 1.407708584) + + Bond angles + + 1- 3- 4 119.63474823 1- 3-17 119.97263102 1- 6- 7 117.93087022 1- 6-11 115.65303129 + + 2- 4- 3 119.91484469 2- 4-18 119.70425310 2- 7- 6 120.78290848 2- 7-13 116.23613621 + + 3- 1- 6 121.47936113 3- 1-15 120.99754546 3- 4-18 120.37995920 4- 2- 7 120.25679261 + + 4- 2-16 121.34405602 4- 3-17 120.39261716 5-12- 9 127.62440575 5-12-13 109.67977897 + + 6- 1-15 117.52308506 6- 7-13 122.92502094 6-11- 8 124.19067462 6-11-10 115.60954003 + + 7- 2-16 118.39910986 7- 6-11 126.41442674 7-13-12 120.63213166 8-11-10 120.19489407 + + 9-12-13 122.69395156 11-10-14 108.43308628 12- 5-19 108.91817078 12- 5-20 109.61516387 + + 12- 5-21 110.64875380 19- 5-20 110.00355211 19- 5-21 107.57947487 20- 5-21 110.04410684 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.41998402 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.309E-02 0.448E-02 0.555E-02 0.612E-02 0.738E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43474846. AND WROTE 27208446. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.52 SEC + SORT2 READ 27208446. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.32 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98798 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.7 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14648543 2141.784957 -0.24407 0.50188 -0.86281 0 start + 2 0.000D+00 0.103D-03 -648.14657329 2141.801472 -0.24069 0.49731 -0.85681 1 diag + 3 0.219D-03 0.240D-04 -648.14656796 2141.770531 -0.24722 0.50455 -0.87184 2 diag + 4 0.684D-04 0.493D-04 -648.14657562 2141.790222 -0.24129 0.50002 -0.85962 3 diag + 5 0.494D-04 0.633D-05 -648.14657573 2141.790307 -0.24270 0.49980 -0.86109 4 diag + 6 0.937D-05 0.284D-05 -648.14657575 2141.791140 -0.24202 0.49984 -0.86094 5 diag + 7 0.364D-05 0.935D-06 -648.14657576 2141.790372 -0.24228 0.49990 -0.86090 6 diag + 8 0.132D-05 0.344D-06 -648.14657576 2141.790472 -0.24224 0.49987 -0.86091 7 orth + 9 0.446D-06 0.119D-06 -648.14657576 2141.790465 -0.24223 0.49992 -0.86089 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146575756858 + Nuclear energy 778.41998402 + One-electron energy -2428.13838993 + Two-electron energy 1070.89523225 + SCF exchange energy -82.22536402 Factor= 0.2000 + Density functional -69.32340209 B88=-82.67777377 DIRAC=-74.58642346 LYP= -3.26388486 VWN5= -6.23549665 + Virial quotient -1.00512732 + !RKS STATE 1.1 Dipole moment -0.24222621 0.49992371 -0.86089429 + Dipole moment /Debye -0.61563729 1.27059610 -2.18803172 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198406 -19.194999 -19.148067 -19.147367 -10.337875 -10.333611 -10.272381 -10.222186 -10.210023 -10.206156 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204135 -10.201680 -10.194801 -1.120220 -1.110549 -1.036601 -1.027084 -0.878504 -0.788469 -0.782373 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747710 -0.680154 -0.643711 -0.610022 -0.588076 -0.528636 -0.506699 -0.495304 -0.482855 -0.469958 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467754 -0.456510 -0.450354 -0.446660 -0.414783 -0.405550 -0.400301 -0.390157 -0.379732 -0.365860 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360380 -0.321988 -0.309896 -0.285244 -0.281315 -0.270118 -0.257220 -0.061106 -0.016288 + + HOMO 47.1 -0.257220 = -6.9993eV + LUMO 48.1 -0.061106 = -1.6628eV + LUMO-HOMO 0.196114 = 5.3365eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.34 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS INT + CPU TIMES * 447.67 22.73 23.37 23.98 25.30 25.83 24.57 25.88 22.35 8.49 + REAL TIME * 540.51 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 447.6 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14657576 + C 2.0879068637 -0.1684878257 0.3274248616 + C 0.7817987713 2.1119253892 -0.5964811948 + C 2.8249365311 0.9761103501 0.0335567395 + C 2.1682014346 2.1218985426 -0.4334019920 + C -3.6501370356 0.9182378908 -0.0172959910 + C 0.6875314338 -0.2035854484 0.1677426683 + C 0.0466294009 0.9622116715 -0.2998582394 + O 0.6389436191 -2.4829010057 0.9341832381 + O -1.9147636303 1.1979479548 1.6820610778 + O -1.3272316911 -1.5382244692 0.2994576432 + C 0.0363772775 -1.4881133275 0.5059692055 + C -2.2584701650 1.0606895344 0.5147213570 + O -1.3381508623 1.0267560473 -0.5499402591 + H -1.6494345236 -2.4267360880 0.5669932821 + H 2.5734918986 -1.0675379933 0.6891734299 + H 0.2497625303 2.9864431504 -0.9518003882 + H 3.9011166945 0.9764091676 0.1664184709 + H 2.7303310309 3.0209297710 -0.6642844777 + H -3.7545768596 -0.0690820181 -0.4780634780 + H -4.3662496688 1.0272159653 0.7972905094 + H -3.8458330502 1.6665727408 -0.7913464632 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000461240 -0.000163454 -0.000121349 + 2 0.000490253 0.000147567 0.000157913 + 3 0.000022550 0.000200560 0.000018635 + 4 -0.000247062 -0.000103648 0.000147461 + 5 0.000046372 -0.000311868 0.000120205 + 6 0.000099564 0.000244596 0.000170117 + 7 -0.000727348 -0.000731375 -0.001213922 + 8 -0.000558758 0.000460381 -0.000435736 + 9 -0.000157224 0.000033751 -0.000737355 + 10 0.000383424 0.000088745 -0.000066914 + 11 -0.000063064 -0.000499828 0.000628541 + 12 0.000014366 0.000229094 0.000624217 + 13 0.000598010 0.000303287 0.000368423 + 14 0.000251979 -0.000003938 0.000108787 + 15 0.000209411 -0.000072177 0.000022874 + 16 0.000134905 0.000036179 0.000134650 + 17 -0.000110683 0.000018173 -0.000020448 + 18 0.000004155 0.000024748 0.000049091 + 19 -0.000013759 0.000243378 -0.000022905 + 20 0.000174693 -0.000093035 -0.000087848 + 21 -0.000090546 -0.000051137 0.000155564 + + Nuclear force contribution to virial = -0.009628552 + Reading points 1 to 8 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 8 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14658164 -648.14657576 0.00000000 + GX1 / ANGSTROM 2.08821599 2.08790686 2.08939709 -0.00087162 -0.00000000 + GY1 / ANGSTROM -0.16956266 -0.16848783 -0.16695927 -0.00030888 -0.00000000 + GZ1 / ANGSTROM 0.32574802 0.32742486 0.32900559 -0.00022932 -0.00000000 + GX2 / ANGSTROM 0.78260783 0.78179877 0.78032018 0.00092644 -0.00000000 + GY2 / ANGSTROM 2.11259927 2.11192539 2.11184401 0.00027886 0.00000000 + GZ2 / ANGSTROM -0.59562607 -0.59648119 -0.59506097 0.00029841 0.00000000 + GX3 / ANGSTROM 2.82534691 2.82493653 2.82584914 0.00004261 0.01279037 + GY3 / ANGSTROM 0.97523247 0.97611035 0.97714865 0.00037900 0.02554819 + GZ3 / ANGSTROM 0.03349393 0.03355674 0.03152865 0.00003522 0.03532048 + GX4 / ANGSTROM 2.16906209 2.16820143 2.16770363 -0.00046688 0.04463775 + GY4 / ANGSTROM 2.12207903 2.12189854 2.12177296 -0.00019587 0.04879182 + GZ4 / ANGSTROM -0.43202007 -0.43340199 -0.43687171 0.00027866 0.05746594 + GX5 / ANGSTROM -3.64831124 -3.65013704 -3.65222910 0.00008763 0.06992110 + GY5 / ANGSTROM 0.91314897 0.91823789 0.92443453 -0.00058935 0.07691748 + GZ5 / ANGSTROM -0.01569884 -0.01729599 -0.02056421 0.00022715 0.09770941 + GX6 / ANGSTROM 0.68731497 0.68753143 0.68889347 0.00018815 0.11267986 + GY6 / ANGSTROM -0.20378142 -0.20358545 -0.20349602 0.00046222 0.17925731 + GZ6 / ANGSTROM 0.16633475 0.16774267 0.17091664 0.00032147 0.20415147 + GX7 / ANGSTROM 0.04793356 0.04662940 0.04624895 -0.00137449 0.21754508 + GY7 / ANGSTROM 0.96170385 0.96221167 0.96288840 -0.00138210 0.26092121 + GZ7 / ANGSTROM -0.30339077 -0.29985824 -0.29346092 -0.00229398 0.26720224 + GX8 / ANGSTROM 0.63307736 0.63894362 0.64588757 -0.00105590 0.27185135 + GY8 / ANGSTROM -2.48038849 -2.48290101 -2.48528741 0.00086999 0.30785424 + GZ8 / ANGSTROM 0.93884316 0.93418324 0.93103319 -0.00082342 0.32162918 + GX9 / ANGSTROM -1.91071278 -1.91476363 -1.92184814 -0.00029711 0.34001412 + GY9 / ANGSTROM 1.21011292 1.19794795 1.17979398 0.00006378 0.35564084 + GZ9 / ANGSTROM 1.67942054 1.68206108 1.68887998 -0.00139340 0.36976766 + GX10 / ANGSTROM -1.33074136 -1.32723169 -1.32415623 0.00072457 0.42525083 + GY10 / ANGSTROM -1.53327431 -1.53822447 -1.54198004 0.00016770 0.46238348 + GZ10 / ANGSTROM 0.29833259 0.29945764 0.30222694 -0.00012645 0.51892036 + GX11 / ANGSTROM 0.03364509 0.03637728 0.03970590 -0.00011917 0.57493243 + GY11 / ANGSTROM -1.48577723 -1.48811333 -1.49019822 -0.00094454 0.72894174 + GZ11 / ANGSTROM 0.50746933 0.50596921 0.50605411 0.00118777 0.85324126 + GX12 / ANGSTROM -2.25635016 -2.25847017 -2.26163778 0.00002715 1.07302571 + GY12 / ANGSTROM 1.06393985 1.06068953 1.05520388 0.00043293 1.15989204 + GZ12 / ANGSTROM 0.51323566 0.51472136 0.51851901 0.00117960 1.31486408 + GX13 / ANGSTROM -1.33675654 -1.33815086 -1.33906713 0.00113008 1.65298090 + GY13 / ANGSTROM 1.02518554 1.02675605 1.02740015 0.00057313 2.10880108 + GZ13 / ANGSTROM -0.55486719 -0.54994026 -0.54258037 0.00069622 2.13704834 + GX14 / ANGSTROM -1.65474751 -1.64943452 -1.64662356 0.00047617 2.18393519 + GY14 / ANGSTROM -2.42169594 -2.42673609 -2.43063291 -0.00000744 2.36299015 + GZ14 / ANGSTROM 0.56227559 0.56699328 0.57030286 0.00020558 3.08400884 + GX15 / ANGSTROM 2.57374036 2.57349190 2.57448907 0.00039573 3.23334770 + GY15 / ANGSTROM -1.06899812 -1.06753799 -1.06574668 -0.00013640 3.71863135 + GZ15 / ANGSTROM 0.68652322 0.68917343 0.69166149 0.00004323 3.87991860 + GX16 / ANGSTROM 0.24949646 0.24976253 0.24684381 0.00025493 4.15726260 + GY16 / ANGSTROM 2.98816002 2.98644315 2.98507279 0.00006837 4.49712101 + GZ16 / ANGSTROM -0.94649590 -0.95180039 -0.95201374 0.00025445 4.80688661 + GX17 / ANGSTROM 3.90163409 3.90111669 3.90239495 -0.00020916 4.98574566 + GY17 / ANGSTROM 0.97515583 0.97640917 0.97775648 0.00003434 5.12189276 + GZ17 / ANGSTROM 0.16600768 0.16641847 0.16309897 -0.00003864 5.59460641 + GX18 / ANGSTROM 2.73191064 2.73033103 2.72911294 0.00000785 5.61417588 + GY18 / ANGSTROM 3.02111912 3.02092977 3.01995269 0.00004677 6.33276855 + GZ18 / ANGSTROM -0.66112882 -0.66428448 -0.67278346 0.00009277 6.56130302 + GX19 / ANGSTROM -3.74939076 -3.75457686 -3.76019492 -0.00002600 7.04703858 + GY19 / ANGSTROM -0.07422103 -0.06908202 -0.06318717 0.00045992 7.11561929 + GZ19 / ANGSTROM -0.47646562 -0.47806348 -0.48158154 -0.00004329 7.25774970 + GX20 / ANGSTROM -4.36443887 -4.36624967 -4.37211976 0.00033012 7.40881688 + GY20 / ANGSTROM 1.01746595 1.02721597 1.03876729 -0.00017581 7.52444755 + GZ20 / ANGSTROM 0.79960353 0.79729051 0.79056676 -0.00016601 8.48853976 + GX21 / ANGSTROM -3.85035611 -3.84583305 -3.83679008 -0.00017111 8.67238245 + GY21 / ANGSTROM 1.66047636 1.66657274 1.67413191 -0.00009664 9.02685473 + GZ21 / ANGSTROM -0.78907472 -0.79134646 -0.79635728 0.00029397 11.17438486 + Convergence: 0.00000000 (line search) 0.07027825 0.00262028 (total) + + Geometry written to block 9 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 9 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.948388272 -0.315507295 0.621730456 + 2 C 6.00 1.474591443 3.990806810 -1.124502259 + 3 C 6.00 5.340080956 1.846543338 0.059580514 + 4 C 6.00 4.096366204 4.009569800 -0.825567887 + 5 C 6.00 -6.901712760 1.746928083 -0.038860721 + 6 C 6.00 1.301819990 -0.384551741 0.322985646 + 7 C 6.00 0.087397852 1.819595373 -0.554560769 + 8 O 8.00 1.220550619 -4.696512571 1.759397746 + 9 O 8.00 -3.631766653 2.229487515 3.191520623 + 10 O 8.00 -2.502292633 -2.913919978 0.571126154 + 11 C 6.00 0.075033268 -2.816066511 0.956303680 + 12 C 6.00 -4.273876014 1.994046354 0.979858923 + 13 O 8.00 -2.530470157 1.941504908 -1.025328297 + 14 H 1.00 -3.111667576 -4.593230525 1.077716221 + 15 H 1.00 4.865079274 -2.013969351 1.307050801 + 16 H 1.00 0.466467192 5.640970049 -1.799045243 + 17 H 1.00 7.374457721 1.847691976 0.308212389 + 18 H 1.00 5.157276048 5.706883506 -1.271376488 + 19 H 1.00 -7.105738599 -0.119406441 -0.910057226 + 20 H 1.00 -8.262108959 1.962985690 1.493954668 + 21 H 1.00 -7.250482471 3.163650825 -1.504897171 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631973408 1- 6 2.664270870 1-15 2.048111258 2- 4 2.638828661 2- 7 2.638806258 + ( 1.392780342) ( 1.409871423) ( 1.083813799) ( 1.396407986) ( 1.396396131) + + 2-16 2.048014028 3- 4 2.647451143 3-17 2.049514077 4-18 2.050645953 5-12 2.829201852 + ( 1.083762347) ( 1.400970807) ( 1.084556139) ( 1.085155102) ( 1.497149139) + + 5-19 2.069737773 5-20 2.060796382 5-21 2.068334236 6- 7 2.665177919 6-11 2.796133307 + ( 1.095258058) ( 1.090526478) ( 1.094515338) ( 1.410351413) ( 1.479650020) + + 7-13 2.662652232 8-11 2.343767792 9-12 2.314991241 10-11 2.607785618 10-14 1.856893974 + ( 1.409014877) ( 1.240268499) ( 1.225040604) ( 1.379980715) ( 0.982625970) + + 12-13 2.657630594 + ( 1.406357540) + + Bond angles + + 1- 3- 4 119.61411844 1- 3-17 119.96087087 1- 6- 7 117.91254606 1- 6-11 115.65601419 + + 2- 4- 3 119.92115900 2- 4-18 119.68742957 2- 7- 6 120.80038620 2- 7-13 116.16701101 + + 3- 1- 6 121.50609897 3- 1-15 121.06587365 3- 4-18 120.39048465 4- 2- 7 120.24346708 + + 4- 2-16 121.37558606 4- 3-17 120.42501066 5-12- 9 127.62662086 5-12-13 109.62772273 + + 6- 1-15 117.42802162 6- 7-13 122.96173603 6-11- 8 124.11584272 6-11-10 115.64509651 + + 7- 2-16 118.38093602 7- 6-11 126.42936262 7-13-12 120.82868090 8-11-10 120.23490051 + + 9-12-13 122.74360239 11-10-14 108.54051616 12- 5-19 108.77688818 12- 5-20 109.64359243 + + 12- 5-21 110.61054216 19- 5-20 110.03205157 19- 5-21 107.61820635 20- 5-21 110.12553857 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.19986838 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.740E-02 0.906E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.887 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473898. AND WROTE 27186527. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.65 SEC + SORT2 READ 27186527. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.84 SEC, REAL TIME: 1.44 SEC + + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99764 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14644044 2141.366004 -0.24244 0.51162 -0.86931 0 start + 2 0.000D+00 0.139D-03 -648.14660550 2141.347079 -0.24004 0.50589 -0.86286 1 diag + 3 0.275D-03 0.220D-04 -648.14660318 2141.347810 -0.24568 0.51418 -0.87590 2 diag + 4 0.632D-04 0.393D-04 -648.14660811 2141.359703 -0.23982 0.50889 -0.86510 3 diag + 5 0.424D-04 0.720D-05 -648.14660825 2141.351051 -0.24162 0.50862 -0.86672 4 diag + 6 0.105D-04 0.361D-05 -648.14660830 2141.351852 -0.24107 0.50889 -0.86653 5 diag + 7 0.420D-05 0.947D-06 -648.14660830 2141.352714 -0.24115 0.50890 -0.86650 6 diag + 8 0.126D-05 0.330D-06 -648.14660830 2141.353013 -0.24111 0.50888 -0.86652 7 orth + 9 0.532D-06 0.188D-06 -648.14660830 2141.352596 -0.24116 0.50895 -0.86650 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146608298059 + Nuclear energy 778.19986838 + One-electron energy -2427.70113267 + Two-electron energy 1070.67629779 + SCF exchange energy -82.22297841 Factor= 0.2000 + Density functional -69.32164180 B88=-82.67573668 DIRAC=-74.58430270 LYP= -3.26375931 VWN5= -6.23537965 + Virial quotient -1.00514324 + !RKS STATE 1.1 Dipole moment -0.24116265 0.50895260 -0.86649649 + Dipole moment /Debye -0.61293418 1.29354375 -2.20227014 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198514 -19.195225 -19.147798 -19.147256 -10.337946 -10.333543 -10.272564 -10.222303 -10.210172 -10.206177 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204280 -10.201809 -10.194946 -1.119948 -1.110492 -1.036372 -1.026741 -0.878558 -0.788467 -0.782478 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747648 -0.680210 -0.643873 -0.610143 -0.588163 -0.528622 -0.506629 -0.495050 -0.482863 -0.469874 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467741 -0.456504 -0.450200 -0.446654 -0.414730 -0.405423 -0.400233 -0.390077 -0.379915 -0.365675 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360328 -0.321916 -0.309982 -0.285115 -0.281108 -0.270073 -0.257244 -0.061196 -0.016373 + + HOMO 47.1 -0.257244 = -7.0000eV + LUMO 48.1 -0.061196 = -1.6652eV + LUMO-HOMO 0.196048 = 5.3347eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.26 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS INT + CPU TIMES * 505.04 22.98 22.73 23.37 23.98 25.30 25.83 24.57 25.88 22.35 8.49 + REAL TIME * 604.22 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 504.9 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14660830 + C 2.0893970860 -0.1669592697 0.3290055877 + C 0.7803201843 2.1118440094 -0.5950609669 + C 2.8258491361 0.9771486499 0.0315286503 + C 2.1677036346 2.1217729560 -0.4368717102 + C -3.6522290955 0.9244345275 -0.0205642081 + C 0.6888934688 -0.2034960170 0.1709166428 + C 0.0462489513 0.9628884009 -0.2934609202 + O 0.6458875699 -2.4852874142 0.9310331888 + O -1.9218481413 1.1797939808 1.6888799757 + O -1.3241562318 -1.5419800411 0.3022269440 + C 0.0397058952 -1.4901982168 0.5060541122 + C -2.2616377807 1.0552038844 0.5185190102 + O -1.3390671350 1.0274001486 -0.5425803665 + H -1.6466235631 -2.4306329093 0.5703028618 + H 2.5744890716 -1.0657466804 0.6916614949 + H 0.2468438065 2.9850727865 -0.9520137405 + H 3.9023949549 0.9777564831 0.1630989720 + H 2.7291129449 3.0199526858 -0.6727834617 + H -3.7601949196 -0.0631871673 -0.4815815430 + H -4.3721197596 1.0387672890 0.7905667614 + H -3.8367900777 1.6741319139 -0.7963572848 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000308270 -0.000054420 -0.000059370 + 2 0.000218749 0.000067966 0.000121840 + 3 0.000107581 0.000118232 -0.000073338 + 4 -0.000035529 -0.000064577 0.000089909 + 5 -0.000113528 -0.000025327 0.000006605 + 6 0.000386767 0.000055338 0.000134661 + 7 -0.000492650 -0.000282631 -0.000889964 + 8 0.000206988 -0.000361979 0.000065268 + 9 -0.000040633 0.000057131 -0.000215906 + 10 0.000347009 0.000229025 -0.000060166 + 11 -0.000681791 0.000248757 -0.000081173 + 12 0.000171260 -0.000048778 -0.000254156 + 13 0.000091328 0.000273255 0.000814505 + 14 -0.000031280 -0.000317801 0.000198579 + 15 -0.000014180 -0.000039977 0.000069127 + 16 -0.000010623 0.000094468 0.000020698 + 17 0.000035788 -0.000023495 0.000056295 + 18 -0.000023464 0.000032115 0.000010883 + 19 0.000215420 -0.000155039 -0.000142677 + 20 -0.000008460 0.000006201 0.000190001 + 21 -0.000020481 0.000191535 -0.000001622 + + Nuclear force contribution to virial = 0.000761068 + Reading points 1 to 9 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 9 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14657576 -648.14660830 0.00000000 + GX1 / ANGSTROM 2.08790686 2.08939709 2.09105576 -0.00058255 -0.00000000 + GY1 / ANGSTROM -0.16848783 -0.16695927 -0.16636607 -0.00010284 -0.00000000 + GZ1 / ANGSTROM 0.32742486 0.32900559 0.33061652 -0.00011219 -0.00000000 + GX2 / ANGSTROM 0.78179877 0.78032018 0.77851556 0.00041338 0.00000000 + GY2 / ANGSTROM 2.11192539 2.11184401 2.11055287 0.00012844 0.00000000 + GZ2 / ANGSTROM -0.59648119 -0.59506097 -0.59438437 0.00023024 0.00000000 + GX3 / ANGSTROM 2.82493653 2.82584914 2.82579306 0.00020330 0.01284782 + GY3 / ANGSTROM 0.97611035 0.97714865 0.97831135 0.00022343 0.02556634 + GZ3 / ANGSTROM 0.03355674 0.03152865 0.03138909 -0.00013859 0.03533777 + GX4 / ANGSTROM 2.16820143 2.16770363 2.16623400 -0.00006714 0.04465061 + GY4 / ANGSTROM 2.12189854 2.12177296 2.12187244 -0.00012203 0.04865080 + GZ4 / ANGSTROM -0.43340199 -0.43687171 -0.43784073 0.00016990 0.05747777 + GX5 / ANGSTROM -3.65013704 -3.65222910 -3.65304619 -0.00021454 0.06997390 + GY5 / ANGSTROM 0.91823789 0.92443453 0.92869252 -0.00004786 0.07686959 + GZ5 / ANGSTROM -0.01729599 -0.02056421 -0.02106976 0.00001248 0.09782570 + GX6 / ANGSTROM 0.68753143 0.68889347 0.69047042 0.00073088 0.11273925 + GY6 / ANGSTROM -0.20358545 -0.20349602 -0.20468601 0.00010457 0.17909772 + GZ6 / ANGSTROM 0.16774267 0.17091664 0.17271353 0.00025447 0.20335855 + GX7 / ANGSTROM 0.04662940 0.04624895 0.04639345 -0.00093097 0.21708503 + GY7 / ANGSTROM 0.96221167 0.96288840 0.96123749 -0.00053410 0.26064094 + GZ7 / ANGSTROM -0.29985824 -0.29346092 -0.29049198 -0.00168179 0.26692335 + GX8 / ANGSTROM 0.63894362 0.64588757 0.64908747 0.00039115 0.27170776 + GY8 / ANGSTROM -2.48290101 -2.48528741 -2.48751265 -0.00068404 0.30754260 + GZ8 / ANGSTROM 0.93418324 0.93103319 0.93012904 0.00012334 0.32088920 + GX9 / ANGSTROM -1.91476363 -1.92184814 -1.92313461 -0.00007678 0.33967759 + GY9 / ANGSTROM 1.19794795 1.17979398 1.17431234 0.00010796 0.35464391 + GZ9 / ANGSTROM 1.68206108 1.68887998 1.69090101 -0.00040800 0.36881051 + GX10 / ANGSTROM -1.32723169 -1.32415623 -1.32151920 0.00065575 0.42470977 + GY10 / ANGSTROM -1.53822447 -1.54198004 -1.54405485 0.00043279 0.46146158 + GZ10 / ANGSTROM 0.29945764 0.30222694 0.30109452 -0.00011370 0.51810475 + GX11 / ANGSTROM 0.03637728 0.03970590 0.04235107 -0.00128840 0.57413542 + GY11 / ANGSTROM -1.48811333 -1.49019822 -1.49236739 0.00047008 0.72892007 + GZ11 / ANGSTROM 0.50596921 0.50605411 0.50581918 -0.00015339 0.85277043 + GX12 / ANGSTROM -2.25847017 -2.26163778 -2.26231238 0.00032364 1.07267613 + GY12 / ANGSTROM 1.06068953 1.05520388 1.05308675 -0.00009218 1.15920890 + GZ12 / ANGSTROM 0.51472136 0.51851901 0.51992236 -0.00048029 1.31268005 + GX13 / ANGSTROM -1.33815086 -1.33906713 -1.33943126 0.00017259 1.65345073 + GY13 / ANGSTROM 1.02675605 1.02740015 1.02360790 0.00051638 2.10516220 + GZ13 / ANGSTROM -0.54994026 -0.54258037 -0.54022638 0.00153919 2.13431251 + GX14 / ANGSTROM -1.64943452 -1.64662356 -1.64509934 -0.00005911 2.18246302 + GY14 / ANGSTROM -2.42673609 -2.43063291 -2.43261614 -0.00060056 2.36204474 + GZ14 / ANGSTROM 0.56699328 0.57030286 0.56757552 0.00037526 3.08127294 + GX15 / ANGSTROM 2.57349190 2.57448907 2.57708845 -0.00002680 3.23058041 + GY15 / ANGSTROM -1.06753799 -1.06574668 -1.06437668 -0.00007555 3.71605125 + GZ15 / ANGSTROM 0.68917343 0.69166149 0.69367970 0.00013063 3.87698157 + GX16 / ANGSTROM 0.24976253 0.24684381 0.24368558 -0.00002007 4.15237030 + GY16 / ANGSTROM 2.98644315 2.98507279 2.98244817 0.00017852 4.49238537 + GZ16 / ANGSTROM -0.95180039 -0.95201374 -0.95250355 0.00003911 4.80233305 + GX17 / ANGSTROM 3.90111669 3.90239495 3.90243314 0.00006763 4.98001236 + GY17 / ANGSTROM 0.97640917 0.97775648 0.98033853 -0.00004440 5.11622070 + GZ17 / ANGSTROM 0.16641847 0.16309897 0.16219398 0.00010638 5.59349437 + GX18 / ANGSTROM 2.73033103 2.72911294 2.72680440 -0.00004434 5.61240011 + GY18 / ANGSTROM 3.02092977 3.01995269 3.02004431 0.00006069 6.33210501 + GZ18 / ANGSTROM -0.66428448 -0.67278346 -0.67569088 0.00002057 6.56043078 + GX19 / ANGSTROM -3.75457686 -3.76019492 -3.76714379 0.00040708 7.03607166 + GY19 / ANGSTROM -0.06908202 -0.06318717 -0.05957043 -0.00029298 7.11461427 + GZ19 / ANGSTROM -0.47806348 -0.48158154 -0.47935097 -0.00026962 7.25544140 + GX20 / ANGSTROM -4.36624967 -4.37211976 -4.37431780 -0.00001599 7.40704019 + GY20 / ANGSTROM 1.02721597 1.03876729 1.04911479 0.00001172 7.52934047 + GZ20 / ANGSTROM 0.79729051 0.79056676 0.78791304 0.00035905 8.47370156 + GX21 / ANGSTROM -3.84583305 -3.83679008 -3.83172777 -0.00003870 8.67106591 + GY21 / ANGSTROM 1.66657274 1.67413191 1.67661074 0.00036195 9.00835357 + GZ21 / ANGSTROM -0.79134646 -0.79635728 -0.79986887 -0.00000307 11.15496214 + Convergence: 0.00000000 (line search) 0.04011115 0.00190334 (total) + + Geometry written to block 10 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 10 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951522709 -0.314386301 0.624774673 + 2 C 6.00 1.471181193 3.988366905 -1.123223675 + 3 C 6.00 5.339974979 1.848740528 0.059316779 + 4 C 6.00 4.093588996 4.009757803 -0.827399071 + 5 C 6.00 -6.903256841 1.754974528 -0.039816067 + 6 C 6.00 1.304799987 -0.386800498 0.326381263 + 7 C 6.00 0.087670912 1.816475599 -0.548950292 + 8 O 8.00 1.226597547 -4.700717660 1.757689148 + 9 O 8.00 -3.634197735 2.219128720 3.195339825 + 10 O 8.00 -2.497309371 -2.917840797 0.568986187 + 11 C 6.00 0.080031920 -2.820165660 0.955859715 + 12 C 6.00 -4.275150813 1.990045559 0.982510878 + 13 O 8.00 -2.531158248 1.934338596 -1.020879904 + 14 H 1.00 -3.108787210 -4.596978279 1.072562301 + 15 H 1.00 4.869991393 -2.011380426 1.310864649 + 16 H 1.00 0.460499007 5.636010247 -1.799970843 + 17 H 1.00 7.374529874 1.852571336 0.306502197 + 18 H 1.00 5.152913523 5.707056650 -1.276870712 + 19 H 1.00 -7.118870064 -0.112571795 -0.905842045 + 20 H 1.00 -8.266262648 1.982539628 1.488939856 + 21 H 1.00 -7.240916092 3.168335134 -1.511533104 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631854862 1- 6 2.664474359 1-15 2.047948544 2- 4 2.639127215 2- 7 2.638371176 + ( 1.392717610) ( 1.409979105) ( 1.083727695) ( 1.396565974) ( 1.396165895) + + 2-16 2.047973093 3- 4 2.647591109 3-17 2.049519194 4-18 2.050613710 5-12 2.829726501 + ( 1.083740686) ( 1.401044874) ( 1.084558847) ( 1.085138040) ( 1.497426772) + + 5-19 2.069835580 5-20 2.060743889 5-21 2.068224603 6- 7 2.664964179 6-11 2.795991049 + ( 1.095309815) ( 1.090498700) ( 1.094457323) ( 1.410238306) ( 1.479574740) + + 7-13 2.663620734 8-11 2.343932380 9-12 2.315148352 10-11 2.608045185 10-14 1.856608933 + ( 1.409527386) ( 1.240355595) ( 1.225123743) ( 1.380118072) ( 0.982475134) + + 12-13 2.656725043 + ( 1.405878343) + + Bond angles + + 1- 3- 4 119.63389157 1- 3-17 119.95557784 1- 6- 7 117.90369966 1- 6-11 115.69407536 + + 2- 4- 3 119.91438228 2- 4-18 119.69981198 2- 7- 6 120.83593842 2- 7-13 116.14040230 + + 3- 1- 6 121.48786972 3- 1-15 121.09322031 3- 4-18 120.38491200 4- 2- 7 120.22072138 + + 4- 2-16 121.39242224 4- 3-17 120.41053047 5-12- 9 127.63724002 5-12-13 109.60260768 + + 6- 1-15 117.41886652 6- 7-13 122.94359738 6-11- 8 124.12445117 6-11-10 115.59996587 + + 7- 2-16 118.38679359 7- 6-11 126.39985217 7-13-12 120.84572314 8-11-10 120.27173429 + + 9-12-13 122.75804969 11-10-14 108.60920850 12- 5-19 108.83606680 12- 5-20 109.70024882 + + 12- 5-21 110.60610178 19- 5-20 109.94562590 19- 5-21 107.56850411 20- 5-21 110.14764109 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.13595699 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.614E-02 0.741E-02 0.906E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473198. AND WROTE 27177896. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.65 SEC + SORT2 READ 27177896. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.96 SEC, REAL TIME: 1.66 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98852 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14663531 2141.232785 -0.24215 0.51591 -0.86962 0 start + 2 0.000D+00 0.575D-04 -648.14666317 2141.224788 -0.24140 0.51243 -0.86924 1 diag + 3 0.121D-03 0.703D-05 -648.14666324 2141.235519 -0.24004 0.51479 -0.86852 2 diag + 4 0.198D-04 0.926D-05 -648.14666352 2141.228497 -0.24141 0.51403 -0.86951 3 diag + 5 0.115D-04 0.267D-05 -648.14666354 2141.228764 -0.24080 0.51329 -0.86887 4 diag + 6 0.397D-05 0.137D-05 -648.14666355 2141.228651 -0.24107 0.51369 -0.86916 5 diag + 7 0.174D-05 0.292D-06 -648.14666355 2141.228948 -0.24099 0.51361 -0.86909 6 diag + 8 0.473D-06 0.112D-06 -648.14666355 2141.228801 -0.24105 0.51369 -0.86915 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146663547650 + Nuclear energy 778.13595699 + One-electron energy -2427.57553741 + Two-electron energy 1070.61440037 + SCF exchange energy -82.22271663 Factor= 0.2000 + Density functional -69.32148350 B88=-82.67558095 DIRAC=-74.58406834 LYP= -3.26372686 VWN5= -6.23537364 + Virial quotient -1.00514534 + !RKS STATE 1.1 Dipole moment -0.24105330 0.51369145 -0.86914894 + Dipole moment /Debye -0.61265625 1.30558791 -2.20901157 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198371 -19.195232 -19.147666 -19.147268 -10.337909 -10.333505 -10.272549 -10.222301 -10.210238 -10.206205 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204344 -10.201848 -10.194990 -1.119790 -1.110406 -1.036231 -1.026677 -0.878609 -0.788482 -0.782488 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747645 -0.680234 -0.643896 -0.610172 -0.588145 -0.528651 -0.506569 -0.495041 -0.482852 -0.469825 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467674 -0.456462 -0.450143 -0.446711 -0.414709 -0.405375 -0.400196 -0.390037 -0.379921 -0.365646 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360324 -0.321831 -0.309886 -0.285072 -0.281042 -0.270069 -0.257337 -0.061213 -0.016372 + + HOMO 47.1 -0.257337 = -7.0025eV + LUMO 48.1 -0.061213 = -1.6657eV + LUMO-HOMO 0.196124 = 5.3368eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.20 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 563.53 21.66 22.98 22.73 23.37 23.98 25.30 25.83 24.57 25.88 22.35 + REAL TIME * 669.91 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 563.4 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14666355 + C 2.0910557584 -0.1663660652 0.3306165179 + C 0.7785155574 2.1105528675 -0.5943843693 + C 2.8257930555 0.9783113526 0.0313890874 + C 2.1662339998 2.1218724427 -0.4378407312 + C -3.6530461884 0.9286925228 -0.0210697551 + C 0.6904704153 -0.2046860082 0.1727135260 + C 0.0463934485 0.9612374875 -0.2904919834 + O 0.6490874665 -2.4875126516 0.9301290375 + O -1.9231346142 1.1743123423 1.6909010106 + O -1.3215192031 -1.5440548494 0.3010945226 + C 0.0423510679 -1.4923673927 0.5058191764 + C -2.2623123751 1.0530867545 0.5199223642 + O -1.3394312573 1.0236078993 -0.5402263782 + H -1.6450993391 -2.4326161354 0.5675755247 + H 2.5770884530 -1.0643766800 0.6936796965 + H 0.2436855790 2.9824481724 -0.9525035470 + H 3.9024331362 0.9803385290 0.1621939769 + H 2.7268043966 3.0200443099 -0.6756908794 + H -3.7671437917 -0.0595704284 -0.4793509653 + H -4.3743177970 1.0491147870 0.7879130376 + H -3.8317277683 1.6766107434 -0.7998688695 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000072093 -0.000022119 0.000025685 + 2 -0.000013819 -0.000014256 0.000065415 + 3 0.000040109 0.000009010 -0.000121859 + 4 0.000066864 -0.000018128 0.000032104 + 5 -0.000011855 0.000037480 0.000081169 + 6 0.000280438 -0.000015636 0.000072524 + 7 -0.000096069 -0.000035581 -0.000574464 + 8 0.000321102 -0.000485071 0.000161823 + 9 0.000134693 0.000041424 -0.000324032 + 10 0.000205051 0.000199948 -0.000076062 + 11 -0.000580026 0.000330624 -0.000269208 + 12 0.000313908 0.000078046 -0.000209285 + 13 -0.000279478 0.000079595 0.000837702 + 14 -0.000093399 -0.000179056 0.000166613 + 15 -0.000074003 0.000005291 0.000076700 + 16 -0.000038388 0.000065913 0.000001197 + 17 0.000025404 -0.000013094 0.000061677 + 18 -0.000027868 0.000035458 0.000041271 + 19 0.000091221 -0.000089179 -0.000151025 + 20 -0.000117455 -0.000088337 0.000142883 + 21 -0.000074338 0.000077670 -0.000040827 + + Nuclear force contribution to virial = 0.001445726 + Reading points 1 to 10 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 10 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14660830 -648.14666355 0.00000000 + GX1 / ANGSTROM 2.08939709 2.09105576 2.10010362 -0.00013624 -0.00000000 + GY1 / ANGSTROM -0.16695927 -0.16636607 -0.16285629 -0.00004180 -0.00000000 + GZ1 / ANGSTROM 0.32900559 0.33061652 0.33670492 0.00004854 -0.00000000 + GX2 / ANGSTROM 0.78032018 0.77851556 0.76972056 -0.00002611 -0.00000000 + GY2 / ANGSTROM 2.11184401 2.11055287 2.10593971 -0.00002694 -0.00000000 + GZ2 / ANGSTROM -0.59506097 -0.59438437 -0.58669514 0.00012362 0.00000000 + GX3 / ANGSTROM 2.82584914 2.82579306 2.82677958 0.00007580 0.01285898 + GY3 / ANGSTROM 0.97714865 0.97831135 0.98356373 0.00001703 0.02556076 + GZ3 / ANGSTROM 0.03152865 0.03138909 0.02565053 -0.00023028 0.03533693 + GX4 / ANGSTROM 2.16770363 2.16623400 2.15970104 0.00012636 0.04458551 + GY4 / ANGSTROM 2.12177296 2.12187244 2.12226998 -0.00003426 0.04860257 + GZ4 / ANGSTROM -0.43687171 -0.43784073 -0.44548819 0.00006067 0.05744556 + GX5 / ANGSTROM -3.65222910 -3.65304619 -3.65938308 -0.00002240 0.06998409 + GY5 / ANGSTROM 0.92443453 0.92869252 0.95342928 0.00007083 0.07669717 + GZ5 / ANGSTROM -0.02056421 -0.02106976 -0.03019082 0.00015339 0.09749145 + GX6 / ANGSTROM 0.68889347 0.69047042 0.69838224 0.00052995 0.11257350 + GY6 / ANGSTROM -0.20349602 -0.20468601 -0.20878970 -0.00002955 0.17903145 + GZ6 / ANGSTROM 0.17091664 0.17271353 0.18546618 0.00013705 0.20060172 + GX7 / ANGSTROM 0.04624895 0.04639345 0.04627769 -0.00018154 0.21663468 + GY7 / ANGSTROM 0.96288840 0.96123749 0.95598808 -0.00006724 0.26066341 + GZ7 / ANGSTROM -0.29346092 -0.29049198 -0.26791587 -0.00108558 0.26687951 + GX8 / ANGSTROM 0.64588757 0.64908747 0.67010914 0.00060679 0.27170935 + GY8 / ANGSTROM -2.48528741 -2.48751265 -2.49782962 -0.00091665 0.30711375 + GZ8 / ANGSTROM 0.93103319 0.93012904 0.92509675 0.00030580 0.31977890 + GX9 / ANGSTROM -1.92184814 -1.92313461 -1.94360594 0.00025453 0.33954715 + GY9 / ANGSTROM 1.17979398 1.17431234 1.12174822 0.00007828 0.35148844 + GZ9 / ANGSTROM 1.68887998 1.69090101 1.70972399 -0.00061233 0.36862137 + GX10 / ANGSTROM -1.32415623 -1.32151920 -1.30616142 0.00038749 0.42443982 + GY10 / ANGSTROM -1.54198004 -1.54405485 -1.55565448 0.00037785 0.45423672 + GZ10 / ANGSTROM 0.30222694 0.30109452 0.30426864 -0.00014374 0.51775157 + GX11 / ANGSTROM 0.03970590 0.04235107 0.05819900 -0.00109609 0.57405273 + GY11 / ANGSTROM -1.49019822 -1.49236739 -1.50266277 0.00062479 0.72850161 + GZ11 / ANGSTROM 0.50605411 0.50581918 0.50818255 -0.00050873 0.85097597 + GX12 / ANGSTROM -2.26163778 -2.26231238 -2.27105248 0.00059320 1.07022203 + GY12 / ANGSTROM 1.05520388 1.05308675 1.03497979 0.00014749 1.15893262 + GZ12 / ANGSTROM 0.51851901 0.51992236 0.53046336 -0.00039549 1.31275752 + GX13 / ANGSTROM -1.33906713 -1.33943126 -1.34123283 -0.00052814 1.65365911 + GY13 / ANGSTROM 1.02740015 1.02360790 1.01113296 0.00015041 2.10462264 + GZ13 / ANGSTROM -0.54258037 -0.54022638 -0.52154028 0.00158303 2.13389878 + GX14 / ANGSTROM -1.64662356 -1.64509934 -1.63233582 -0.00017650 2.18207201 + GY14 / ANGSTROM -2.43063291 -2.43261614 -2.44481815 -0.00033837 2.36268351 + GZ14 / ANGSTROM 0.57030286 0.56757552 0.56248559 0.00031485 3.08047493 + GX15 / ANGSTROM 2.57448907 2.57708845 2.59217798 -0.00013985 3.22908208 + GY15 / ANGSTROM -1.06574668 -1.06437668 -1.05755424 0.00001000 3.71200833 + GZ15 / ANGSTROM 0.69166149 0.69367970 0.69895452 0.00014494 3.86948137 + GX16 / ANGSTROM 0.24684381 0.24368558 0.22845378 -0.00007254 4.15079789 + GY16 / ANGSTROM 2.98507279 2.98244817 2.97157990 0.00012456 4.48979186 + GZ16 / ANGSTROM -0.95201374 -0.95250355 -0.94989591 0.00000226 4.80242680 + GX17 / ANGSTROM 3.90239495 3.90243314 3.90439556 0.00004801 4.97969253 + GY17 / ANGSTROM 0.97775648 0.98033853 0.99156755 -0.00002474 5.11475643 + GZ17 / ANGSTROM 0.16309897 0.16219398 0.14837719 0.00011655 5.59298965 + GX18 / ANGSTROM 2.72911294 2.72680440 2.71645497 -0.00005266 5.61323940 + GY18 / ANGSTROM 3.01995269 3.02004431 3.01916882 0.00006701 6.33142866 + GZ18 / ANGSTROM -0.67278346 -0.67569088 -0.69698690 0.00007799 6.55932351 + GX19 / ANGSTROM -3.76019492 -3.76714379 -3.80865315 0.00017238 7.03328554 + GY19 / ANGSTROM -0.06318717 -0.05957043 -0.03830380 -0.00016852 7.11565349 + GZ19 / ANGSTROM -0.48158154 -0.47935097 -0.47331124 -0.00028540 7.25524170 + GX20 / ANGSTROM -4.37211976 -4.37431780 -4.39038065 -0.00022196 7.40623739 + GY20 / ANGSTROM 1.03876729 1.04911479 1.11145839 -0.00016693 7.52524134 + GZ20 / ANGSTROM 0.79056676 0.78791304 0.76421617 0.00027001 8.47328840 + GX21 / ANGSTROM -3.83679008 -3.83172777 -3.79576981 -0.00014048 8.67110098 + GY21 / ANGSTROM 1.67413191 1.67661074 1.69432264 0.00014677 9.00594713 + GZ21 / ANGSTROM -0.79635728 -0.79986887 -0.82504603 -0.00007715 11.15227339 + Convergence: 0.00000000 (line search) 0.25966127 0.00163850 (total) + + Geometry written to block 11 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 11 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.968620686 -0.307753794 0.636280089 + 2 C 6.00 1.454561064 3.979649294 -1.108693137 + 3 C 6.00 5.341839237 1.858666081 0.048472480 + 4 C 6.00 4.081243494 4.010509042 -0.841850682 + 5 C 6.00 -6.915231823 1.801720224 -0.057052374 + 6 C 6.00 1.319751164 -0.394555345 0.350480280 + 7 C 6.00 0.087452161 1.806555648 -0.506287627 + 8 O 8.00 1.266322759 -4.720213906 1.748179505 + 9 O 8.00 -3.672882928 2.119796921 3.230910098 + 10 O 8.00 -2.468287373 -2.939760919 0.574984407 + 11 C 6.00 0.109980180 -2.839621094 0.960325836 + 12 C 6.00 -4.291667220 1.955828355 1.002430482 + 13 O 8.00 -2.534562723 1.910764381 -0.985568297 + 14 H 1.00 -3.084667654 -4.620036737 1.062943710 + 15 H 1.00 4.898506461 -1.998487879 1.320832614 + 16 H 1.00 0.431715084 5.615472184 -1.795043131 + 17 H 1.00 7.378238322 1.873791113 0.280392246 + 18 H 1.00 5.133355935 5.705402209 -1.317114352 + 19 H 1.00 -7.197311378 -0.072383699 -0.894428615 + 20 H 1.00 -8.296617035 2.100351965 1.444159271 + 21 H 1.00 -7.172965397 3.201805770 -1.559111044 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631467661 1- 6 2.665656727 1-15 2.047408474 2- 4 2.640382133 2- 7 2.637084592 + ( 1.392512712) ( 1.410604787) ( 1.083441902) ( 1.397230048) ( 1.395485064) + + 2-16 2.047732097 3- 4 2.648056852 3-17 2.049618690 4-18 2.050726455 5-12 2.833609794 + ( 1.083613156) ( 1.401291334) ( 1.084611498) ( 1.085197702) ( 1.499481722) + + 5-19 2.071963648 5-20 2.061805623 5-21 2.069503897 6- 7 2.664113677 6-11 2.795318220 + ( 1.096435941) ( 1.091060545) ( 1.095134296) ( 1.409788240) ( 1.479218694) + + 7-13 2.667495356 8-11 2.344028772 9-12 2.318598950 10-11 2.608827242 10-14 1.855089151 + ( 1.411577747) ( 1.240406604) ( 1.226949721) ( 1.380531919) ( 0.981670899) + + 12-13 2.653598712 + ( 1.404223960) + + Bond angles + + 1- 3- 4 119.71484263 1- 3-17 119.95231088 1- 6- 7 117.85388305 1- 6-11 115.79491120 + + 2- 4- 3 119.87153144 2- 4-18 119.77662772 2- 7- 6 120.96440981 2- 7-13 115.87066676 + + 3- 1- 6 121.42738620 3- 1-15 121.16668839 3- 4-18 120.35117448 4- 2- 7 120.15042317 + + 4- 2-16 121.42937149 4- 3-17 120.33284357 5-12- 9 127.61176547 5-12-13 109.39252593 + + 6- 1-15 117.40479864 6- 7-13 123.00606043 6-11- 8 124.16606838 6-11-10 115.40828484 + + 7- 2-16 118.41838917 7- 6-11 126.34591806 7-13-12 121.12627525 8-11-10 120.42336301 + + 9-12-13 122.99302776 11-10-14 108.92242374 12- 5-19 109.04747699 12- 5-20 109.88963746 + + 12- 5-21 110.48067380 19- 5-20 109.51518245 19- 5-21 107.55617306 20- 5-21 110.30606742 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 777.56977537 + + + Eigenvalues of metric + + 1 0.554E-03 0.182E-02 0.310E-02 0.449E-02 0.555E-02 0.618E-02 0.748E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.363 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43469818. AND WROTE 27104759. INTEGRALS IN 81 RECORDS. CPU TIME: 0.67 SEC, REAL TIME: 1.58 SEC + SORT2 READ 27104759. AND WROTE 39707416. INTEGRALS IN 421 RECORDS. CPU TIME: 0.88 SEC, REAL TIME: 1.62 SEC + + FILE SIZES: FILE 1: 118.9 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 458.7 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97870 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.7 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14497613 2140.148885 -0.23874 0.55680 -0.89554 0 start + 2 0.000D+00 0.423D-03 -648.14650701 2140.092536 -0.23751 0.53823 -0.88767 1 diag + 3 0.844D-03 0.519D-04 -648.14651107 2140.152261 -0.23032 0.54879 -0.89782 2 diag + 4 0.147D-03 0.676D-04 -648.14652617 2140.122508 -0.23606 0.54711 -0.89062 3 diag + 5 0.866D-04 0.190D-04 -648.14652706 2140.116199 -0.23429 0.54186 -0.89039 4 diag + 6 0.267D-04 0.898D-05 -648.14652736 2140.116699 -0.23547 0.54473 -0.89133 5 diag + 7 0.115D-04 0.195D-05 -648.14652737 2140.120036 -0.23475 0.54421 -0.89097 6 diag + 8 0.323D-05 0.850D-06 -648.14652737 2140.119402 -0.23504 0.54443 -0.89122 7 orth + 9 0.125D-05 0.423D-06 -648.14652737 2140.119366 -0.23498 0.54442 -0.89111 8 diag + 10 0.479D-06 0.134D-06 -648.14652737 2140.119208 -0.23500 0.54439 -0.89118 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146527372855 + Nuclear energy 777.56977537 + One-electron energy -2426.45733697 + Two-electron energy 1070.05960388 + SCF exchange energy -82.21882705 Factor= 0.2000 + Density functional -69.31856966 B88=-82.67227220 DIRAC=-74.58049696 LYP= -3.26347408 VWN5= -6.23515741 + Virial quotient -1.00516945 + !RKS STATE 1.1 Dipole moment -0.23499794 0.54439224 -0.89117961 + Dipole moment /Debye -0.59726606 1.38361642 -2.26500429 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.197668 -19.195640 -19.147177 -19.147115 -10.337737 -10.333422 -10.272664 -10.222395 -10.210507 -10.206426 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204625 -10.202050 -10.195240 -1.119035 -1.109581 -1.035263 -1.026448 -0.878856 -0.788543 -0.782521 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747404 -0.680393 -0.643985 -0.610431 -0.588086 -0.528706 -0.506283 -0.494509 -0.482761 -0.469550 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467346 -0.456154 -0.449884 -0.446903 -0.414303 -0.405089 -0.400129 -0.389650 -0.380020 -0.365207 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360306 -0.321536 -0.309664 -0.284854 -0.280624 -0.270020 -0.257629 -0.061243 -0.016691 + + HOMO 47.1 -0.257629 = -7.0104eV + LUMO 48.1 -0.061243 = -1.6665eV + LUMO-HOMO 0.196386 = 5.3439eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 103.84 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 620.36 23.96 21.66 22.98 22.73 23.37 23.98 25.30 25.83 24.57 25.88 + REAL TIME * 765.20 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 620.3 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14652737 + C 2.1001036184 -0.1628562937 0.3367049217 + C 0.7697205642 2.1059397061 -0.5866951397 + C 2.8267795785 0.9835637293 0.0256505317 + C 2.1597010413 2.1222699818 -0.4454881945 + C -3.6593830755 0.9534292796 -0.0301908162 + C 0.6983822375 -0.2087896963 0.1854661765 + C 0.0462776905 0.9559880756 -0.2679158733 + O 0.6701091431 -2.4978296205 0.9250967512 + O -1.9436059370 1.1217482184 1.7097239883 + O -1.3061614231 -1.5556544781 0.3042686440 + C 0.0581990048 -1.5026627651 0.5081825458 + C -2.2710524814 1.0349797904 0.5304633648 + O -1.3412328276 1.0111329623 -0.5215402808 + H -1.6323358201 -2.4448181461 0.5624855857 + H 2.5921779772 -1.0575542379 0.6989545161 + H 0.2284537831 2.9715798973 -0.9498959143 + H 3.9043955625 0.9915675513 0.1483771861 + H 2.7164549667 3.0191688172 -0.6969868966 + H -3.8086531471 -0.0383038040 -0.4733112381 + H -4.3903806468 1.1114583910 0.7642161724 + H -3.7957698091 1.6943226412 -0.8250460309 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000778001 0.000012925 0.000426952 + 2 -0.001162680 -0.000325713 -0.000108953 + 3 -0.000290526 -0.000408585 -0.000382277 + 4 0.000549547 0.000151006 -0.000280893 + 5 0.000094043 0.000450515 -0.000075910 + 6 -0.000301389 -0.000318716 -0.000286349 + 7 0.001365555 0.001076519 0.001355553 + 8 0.000537957 -0.000673216 0.000478018 + 9 0.000562277 0.000048147 0.002604326 + 10 -0.000278296 -0.000101310 0.000304270 + 11 0.000252869 0.000387691 -0.001242037 + 12 0.000836673 -0.000111970 -0.002361963 + 13 -0.001435472 -0.000628682 0.000287137 + 14 -0.000351177 0.000427036 -0.000106197 + 15 -0.000214091 0.000179245 0.000104984 + 16 -0.000023333 -0.000060798 -0.000168184 + 17 0.000028484 0.000069589 0.000114672 + 18 0.000109803 0.000041028 -0.000004316 + 19 -0.000525130 -0.000553651 -0.000189721 + 20 -0.000619658 -0.000295006 0.000121185 + 21 0.000086543 0.000633946 -0.000590295 + + Nuclear force contribution to virial = 0.018302053 + Reading points 1 to 11 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 11 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14666355 -648.14652737 0.00000000 + GX1 / ANGSTROM 2.09105576 2.10010362 2.09330109 0.00147021 -0.00000000 + GY1 / ANGSTROM -0.16636607 -0.16285629 -0.16560499 0.00002442 -0.00000000 + GZ1 / ANGSTROM 0.33061652 0.33670492 0.33200928 0.00080682 -0.00000000 + GX2 / ANGSTROM 0.77851556 0.76972056 0.77572044 -0.00219715 0.00000000 + GY2 / ANGSTROM 2.11055287 2.10593971 2.10897616 -0.00061551 0.00000000 + GZ2 / ANGSTROM -0.59438437 -0.58669514 -0.59189332 -0.00020589 0.00000000 + GX3 / ANGSTROM 2.82579306 2.82677958 2.82565289 -0.00054901 0.01300079 + GY3 / ANGSTROM 0.97831135 0.98356373 0.97980445 -0.00077211 0.02556717 + GZ3 / ANGSTROM 0.03138909 0.02565053 0.03030167 -0.00072240 0.03533325 + GX4 / ANGSTROM 2.16623400 2.15970104 2.16385327 0.00103849 0.04468918 + GY4 / ANGSTROM 2.12187244 2.12226998 2.12204835 0.00028536 0.04832177 + GZ4 / ANGSTROM -0.43784073 -0.44548819 -0.43902183 -0.00053081 0.05732925 + GX5 / ANGSTROM -3.65304619 -3.65938308 -3.65480031 0.00017772 0.07032070 + GY5 / ANGSTROM 0.92869252 0.95342928 0.93598736 0.00085135 0.07654007 + GZ5 / ANGSTROM -0.02106976 -0.03019082 -0.02309879 -0.00014345 0.09841523 + GX6 / ANGSTROM 0.69047042 0.69838224 0.69233224 -0.00056954 0.11125055 + GY6 / ANGSTROM -0.20468601 -0.20878970 -0.20616620 -0.00060229 0.17888945 + GZ6 / ANGSTROM 0.17271353 0.18546618 0.17608252 -0.00054112 0.19895406 + GX7 / ANGSTROM 0.04639345 0.04627769 0.04610755 0.00258052 0.21950750 + GY7 / ANGSTROM 0.96123749 0.95598808 0.95910807 0.00203433 0.26255844 + GZ7 / ANGSTROM -0.29049198 -0.26791587 -0.28488971 0.00256162 0.26660561 + GX8 / ANGSTROM 0.64908747 0.67010914 0.65524581 0.00101659 0.27181490 + GY8 / ANGSTROM -2.48751265 -2.49782962 -2.48961974 -0.00127219 0.30679766 + GZ8 / ANGSTROM 0.93012904 0.92509675 0.93056583 0.00090332 0.31934225 + GX9 / ANGSTROM -1.92313461 -1.94360594 -1.92815734 0.00106255 0.33922747 + GY9 / ANGSTROM 1.17431234 1.12174822 1.16318382 0.00009098 0.35047220 + GZ9 / ANGSTROM 1.69090101 1.70972399 1.69436827 0.00492146 0.36826115 + GX10 / ANGSTROM -1.32151920 -1.30616142 -1.31684656 -0.00052590 0.42418251 + GY10 / ANGSTROM -1.54405485 -1.55565448 -1.54909854 -0.00019145 0.45348240 + GZ10 / ANGSTROM 0.30109452 0.30426864 0.30088776 0.00057499 0.51599317 + GX11 / ANGSTROM 0.04235107 0.05819900 0.04701831 0.00047785 0.57367295 + GY11 / ANGSTROM -1.49236739 -1.50266277 -1.49555601 0.00073263 0.72718093 + GZ11 / ANGSTROM 0.50581918 0.50818255 0.50690330 -0.00234711 0.84975840 + GX12 / ANGSTROM -2.26231238 -2.27105248 -2.26458650 0.00158108 1.06851768 + GY12 / ANGSTROM 1.05308675 1.03497979 1.04924714 -0.00021159 1.15888776 + GZ12 / ANGSTROM 0.51992236 0.53046336 0.52174280 -0.00446346 1.31316978 + GX13 / ANGSTROM -1.33943126 -1.34123283 -1.33996996 -0.00271265 1.65250647 + GY13 / ANGSTROM 1.02360790 1.01113296 1.01900515 -0.00118804 2.09892793 + GZ13 / ANGSTROM -0.54022638 -0.52154028 -0.53702366 0.00054261 2.13009631 + GX14 / ANGSTROM -1.64509934 -1.63233582 -1.63980216 -0.00066363 2.18053209 + GY14 / ANGSTROM -2.43261614 -2.44481815 -2.43867624 0.00080698 2.36731947 + GZ14 / ANGSTROM 0.56757552 0.56248559 0.56331565 -0.00020068 3.07822652 + GX15 / ANGSTROM 2.57708845 2.59217798 2.58155478 -0.00040457 3.22802424 + GY15 / ANGSTROM -1.06437668 -1.05755424 -1.06277493 0.00033872 3.71391612 + GZ15 / ANGSTROM 0.69367970 0.69895452 0.69401851 0.00019839 3.85851653 + GX16 / ANGSTROM 0.24368558 0.22845378 0.23902539 -0.00004409 4.14437994 + GY16 / ANGSTROM 2.98244817 2.97157990 2.97917448 -0.00011489 4.48041540 + GZ16 / ANGSTROM -0.95250355 -0.94989591 -0.95098094 -0.00031782 4.80230892 + GX17 / ANGSTROM 3.90243314 3.90439556 3.90252413 0.00005383 4.97938772 + GY17 / ANGSTROM 0.98033853 0.99156755 0.98366382 0.00013150 5.10586419 + GZ17 / ANGSTROM 0.16219398 0.14837719 0.15881925 0.00021670 5.58874426 + GX18 / ANGSTROM 2.72680440 2.71645497 2.72326215 0.00020750 5.61520720 + GY18 / ANGSTROM 3.02004431 3.01916882 3.02006583 0.00007753 6.32887303 + GZ18 / ANGSTROM -0.67569088 -0.69698690 -0.67995698 -0.00000816 6.55432953 + GX19 / ANGSTROM -3.76714379 -3.80865315 -3.78001076 -0.00099235 7.01474957 + GY19 / ANGSTROM -0.05957043 -0.03830380 -0.05399888 -0.00104625 7.12093412 + GZ19 / ANGSTROM -0.47935097 -0.47331124 -0.47424413 -0.00035852 7.25372390 + GX20 / ANGSTROM -4.37431780 -4.39038065 -4.37711183 -0.00117098 7.39966713 + GY20 / ANGSTROM 1.04911479 1.11145839 1.07004172 -0.00055748 7.47974451 + GZ20 / ANGSTROM 0.78791304 0.76421617 0.78235946 0.00022901 8.47690332 + GX21 / ANGSTROM -3.83172777 -3.79576981 -3.82213261 0.00016354 8.65135570 + GY21 / ANGSTROM 1.67661074 1.69432264 1.67986918 0.00119798 8.99363355 + GZ21 / ANGSTROM -0.79986887 -0.82504603 -0.80774495 -0.00111550 11.13224661 + Convergence: 0.00000000 (line search) 0.18861368 0.00543909 (total) + + Geometry written to block 12 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 12 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.955765776 -0.312948083 0.627406615 + 2 C 6.00 1.465899187 3.985387369 -1.118516282 + 3 C 6.00 5.339710099 1.851562064 0.057261861 + 4 C 6.00 4.089090067 4.010090216 -0.829631031 + 5 C 6.00 -6.906571644 1.768759777 -0.043650380 + 6 C 6.00 1.308318317 -0.389597646 0.332747745 + 7 C 6.00 0.087130638 1.812451576 -0.538363526 + 8 O 8.00 1.238235123 -4.704699472 1.758514568 + 9 O 8.00 -3.643689304 2.198098855 3.201892002 + 10 O 8.00 -2.488479365 -2.927371990 0.568595468 + 11 C 6.00 0.088851727 -2.826191276 0.957908409 + 12 C 6.00 -4.279448288 1.982789745 0.985950997 + 13 O 8.00 -2.532176253 1.925640662 -1.014827644 + 14 H 1.00 -3.098776992 -4.608430217 1.064512313 + 15 H 1.00 4.878431526 -2.008353564 1.311504905 + 16 H 1.00 0.451692525 5.629823859 -1.797093533 + 17 H 1.00 7.374701831 1.858855221 0.300124889 + 18 H 1.00 5.146219639 5.707097317 -1.284932480 + 19 H 1.00 -7.143185113 -0.102043087 -0.896191516 + 20 H 1.00 -8.271542601 2.022085801 1.478445116 + 21 H 1.00 -7.222783880 3.174492692 -1.526416737 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631628984 1- 6 2.664897194 1-15 2.047853096 2- 4 2.639165647 2- 7 2.638035234 + ( 1.392598081) ( 1.410202859) ( 1.083677186) ( 1.396586311) ( 1.395988122) + + 2-16 2.047743540 3- 4 2.647616523 3-17 2.049445533 4-18 2.050525650 5-12 2.829781785 + ( 1.083619211) ( 1.401058322) ( 1.084519867) ( 1.085091441) ( 1.497456027) + + 5-19 2.069472319 5-20 2.060120018 5-21 2.067527818 6- 7 2.664423947 6-11 2.795516613 + ( 1.095117586) ( 1.090168561) ( 1.094088600) ( 1.409952428) ( 1.479323679) + + 7-13 2.664694807 8-11 2.343255312 9-12 2.315370821 10-11 2.608531706 10-14 1.855896946 + ( 1.410095761) ( 1.239997306) ( 1.225241469) ( 1.380375528) ( 0.982098366) + + 12-13 2.656941992 + ( 1.405993148) + + Bond angles + + 1- 3- 4 119.65167997 1- 3-17 119.96252165 1- 6- 7 117.88565191 1- 6-11 115.70316173 + + 2- 4- 3 119.90303799 2- 4-18 119.72659277 2- 7- 6 120.87105384 2- 7-13 116.06792100 + + 3- 1- 6 121.47640450 3- 1-15 121.08936445 3- 4-18 120.36958216 4- 2- 7 120.20687236 + + 4- 2-16 121.40193869 4- 3-17 120.38579284 5-12- 9 127.60185681 5-12-13 109.56722821 + + 6- 1-15 117.43401643 6- 7-13 122.96244754 6-11- 8 124.13705188 6-11-10 115.55879145 + + 7- 2-16 118.39090688 7- 6-11 126.40803040 7-13-12 120.84314685 8-11-10 120.30061136 + + 9-12-13 122.82864096 11-10-14 108.67279068 12- 5-19 108.92986393 12- 5-20 109.69389535 + + 12- 5-21 110.57923041 19- 5-20 109.86342304 19- 5-21 107.56013833 20- 5-21 110.17756966 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 777.99415584 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.614E-02 0.742E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43472292. AND WROTE 27159474. INTEGRALS IN 81 RECORDS. CPU TIME: 0.77 SEC, REAL TIME: 1.95 SEC + SORT2 READ 27159474. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.06 SEC, REAL TIME: 1.77 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98418 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14569646 2140.922760 -0.23682 0.51134 -0.87198 0 start + 2 0.000D+00 0.322D-03 -648.14658182 2140.976868 -0.23720 0.52528 -0.87728 1 diag + 3 0.642D-03 0.399D-04 -648.14658600 2140.926759 -0.24432 0.51679 -0.87292 2 diag + 4 0.108D-03 0.458D-04 -648.14659293 2140.950980 -0.23868 0.51909 -0.87530 3 diag + 5 0.611D-04 0.155D-04 -648.14659352 2140.954311 -0.24062 0.52228 -0.87625 4 diag + 6 0.216D-04 0.768D-05 -648.14659371 2140.955752 -0.23951 0.52034 -0.87533 5 diag + 7 0.934D-05 0.187D-05 -648.14659372 2140.952661 -0.24007 0.52076 -0.87566 6 diag + 8 0.266D-05 0.595D-06 -648.14659373 2140.952967 -0.23988 0.52061 -0.87546 7 orth + 9 0.960D-06 0.356D-06 -648.14659372 2140.952997 -0.24005 0.52066 -0.87573 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146593724113 + Nuclear energy 777.99415584 + One-electron energy -2427.29540104 + Two-electron energy 1070.47649838 + SCF exchange energy -82.22329580 Factor= 0.2000 + Density functional -69.32184690 B88=-82.67604544 DIRAC=-74.58449328 LYP= -3.26371795 VWN5= -6.23538517 + Virial quotient -1.00514157 + !RKS STATE 1.1 Dipole moment -0.24005487 0.52065810 -0.87573081 + Dipole moment /Debye -0.61011864 1.32329422 -2.22573991 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198102 -19.195305 -19.147575 -19.147225 -10.337811 -10.333452 -10.272490 -10.222271 -10.210238 -10.206215 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204350 -10.201838 -10.194849 -1.119606 -1.110206 -1.036128 -1.026720 -0.878654 -0.788500 -0.782484 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747670 -0.680224 -0.643826 -0.610202 -0.588081 -0.528667 -0.506466 -0.495016 -0.482799 -0.469746 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467571 -0.456441 -0.450124 -0.446741 -0.414657 -0.405350 -0.400212 -0.389932 -0.379878 -0.365600 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360353 -0.321744 -0.309822 -0.285033 -0.280996 -0.270048 -0.257423 -0.061163 -0.016398 + + HOMO 47.1 -0.257423 = -7.0048eV + LUMO 48.1 -0.061163 = -1.6643eV + LUMO-HOMO 0.196261 = 5.3405eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.10 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 678.99 23.19 23.96 21.66 22.98 22.73 23.37 23.98 25.30 25.83 24.57 + REAL TIME * 830.49 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 678.9 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14659372 + C 2.0933010927 -0.1656049934 0.3320092816 + C 0.7757204402 2.1089761647 -0.5918933243 + C 2.8256528871 0.9798044455 0.0303016719 + C 2.1638532689 2.1220483484 -0.4390218336 + C -3.6548003061 0.9359873622 -0.0230987863 + C 0.6923322353 -0.2061661952 0.1760825232 + C 0.0461075479 0.9591080662 -0.2848897080 + O 0.6552458062 -2.4896197359 0.9305658313 + O -1.9281573364 1.1631838172 1.6943682731 + O -1.3168465650 -1.5490985394 0.3008877628 + C 0.0470183089 -1.4955560116 0.5069032982 + C -2.2645865009 1.0492471431 0.5217427965 + O -1.3399699620 1.0190051511 -0.5370236600 + H -1.6398021598 -2.4386762402 0.5633156547 + H 2.5815547792 -1.0627749339 0.6940185051 + H 0.2390253899 2.9791744767 -0.9509809401 + H 3.9025241323 0.9836638178 0.1588192512 + H 2.7232621455 3.0200658298 -0.6799569835 + H -3.7800107614 -0.0539988762 -0.4742441251 + H -4.3771118276 1.0700417203 0.7823594601 + H -3.8221326150 1.6798691827 -0.8077449488 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000116486 0.000004293 0.000082791 + 2 -0.000235623 -0.000060415 0.000016506 + 3 -0.000042094 -0.000092331 -0.000139997 + 4 0.000119434 -0.000005241 -0.000067889 + 5 -0.000072286 0.000152317 -0.000064039 + 6 -0.000028915 -0.000076712 -0.000015959 + 7 0.000297396 0.000174088 0.000030067 + 8 0.000108225 -0.000103242 0.000095406 + 9 -0.000018978 0.000055571 0.000187826 + 10 0.000015735 -0.000064901 0.000133253 + 11 -0.000010231 0.000063255 -0.000335918 + 12 0.000363274 -0.000014957 -0.000327830 + 13 -0.000487253 -0.000098778 0.000440825 + 14 -0.000075871 0.000078017 -0.000032785 + 15 -0.000058609 0.000042197 0.000054991 + 16 0.000000441 -0.000000415 0.000016995 + 17 -0.000007721 0.000023004 0.000063324 + 18 0.000001958 -0.000013903 0.000026205 + 19 -0.000095186 0.000047926 -0.000077546 + 20 -0.000017187 -0.000141051 -0.000164644 + 21 0.000127006 0.000031277 0.000078417 + + Nuclear force contribution to virial = -0.000064111 + Reading points 1 to 12 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 12 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14652737 -648.14659372 0.00000000 + GX1 / ANGSTROM 2.10010362 2.09330109 2.09174533 0.00022013 -0.00000000 + GY1 / ANGSTROM -0.16285629 -0.16560499 -0.16607744 0.00000811 -0.00000000 + GZ1 / ANGSTROM 0.33670492 0.33200928 0.33106819 0.00015645 0.00000000 + GX2 / ANGSTROM 0.76972056 0.77572044 0.77767653 -0.00044526 0.00000000 + GY2 / ANGSTROM 2.10593971 2.10897616 2.11000294 -0.00011417 0.00000000 + GZ2 / ANGSTROM -0.58669514 -0.59189332 -0.59353456 0.00003119 0.00000000 + GX3 / ANGSTROM 2.82677958 2.82565289 2.82558514 -0.00007955 0.01285750 + GY3 / ANGSTROM 0.98356373 0.97980445 0.97911336 -0.00017448 0.02557269 + GZ3 / ANGSTROM 0.02565053 0.03030167 0.03200279 -0.00026456 0.03536708 + GX4 / ANGSTROM 2.15970104 2.16385327 2.16529703 0.00022570 0.04460821 + GY4 / ANGSTROM 2.12226998 2.12204835 2.12239684 -0.00000990 0.04852703 + GZ4 / ANGSTROM -0.44548819 -0.43902183 -0.43690999 -0.00012829 0.05744244 + GX5 / ANGSTROM -3.65938308 -3.65480031 -3.65383881 -0.00013660 0.07010171 + GY5 / ANGSTROM 0.95342928 0.93598736 0.93105173 0.00028784 0.07667738 + GZ5 / ANGSTROM -0.03019082 -0.02309879 -0.02094941 -0.00012102 0.09774275 + GX6 / ANGSTROM 0.69838224 0.69233224 0.69091816 -0.00005464 0.11247075 + GY6 / ANGSTROM -0.20878970 -0.20616620 -0.20512713 -0.00014496 0.17906489 + GZ6 / ANGSTROM 0.18546618 0.17608252 0.17383287 -0.00003016 0.20064784 + GX7 / ANGSTROM 0.04627769 0.04610755 0.04641842 0.00056200 0.21712459 + GY7 / ANGSTROM 0.95598808 0.95910807 0.96026157 0.00032898 0.26138606 + GZ7 / ANGSTROM -0.26791587 -0.28488971 -0.28925073 0.00005682 0.26694626 + GX8 / ANGSTROM 0.67010914 0.65524581 0.65028497 0.00020452 0.27182928 + GY8 / ANGSTROM -2.49782962 -2.48961974 -2.48731257 -0.00019510 0.30710852 + GZ8 / ANGSTROM 0.92509675 0.93056583 0.93188223 0.00018029 0.31994932 + GX9 / ANGSTROM -1.94360594 -1.92815734 -1.92323713 -0.00003586 0.33954077 + GY9 / ANGSTROM 1.12174822 1.16318382 1.17083053 0.00010501 0.35154455 + GZ9 / ANGSTROM 1.70972399 1.69436827 1.68995567 0.00035494 0.36885280 + GX10 / ANGSTROM -1.30616142 -1.31684656 -1.32009949 0.00002974 0.42487795 + GY10 / ANGSTROM -1.55565448 -1.54909854 -1.54590183 -0.00012264 0.45458186 + GZ10 / ANGSTROM 0.30426864 0.30088776 0.29928492 0.00025181 0.51801045 + GX11 / ANGSTROM 0.05819900 0.04701831 0.04371242 -0.00001933 0.57426038 + GY11 / ANGSTROM -1.50266277 -1.49555601 -1.49314410 0.00011954 0.72884314 + GZ11 / ANGSTROM 0.50818255 0.50690330 0.50640126 -0.00063479 0.85082224 + GX12 / ANGSTROM -2.27105248 -2.26458650 -2.26254066 0.00068649 1.07024676 + GY12 / ANGSTROM 1.03497979 1.04924714 1.05150836 -0.00002827 1.15938237 + GZ12 / ANGSTROM 0.53046336 0.52174280 0.51878024 -0.00061951 1.31357921 + GX13 / ANGSTROM -1.34123283 -1.33996996 -1.33921049 -0.00092077 1.65428279 + GY13 / ANGSTROM 1.01113296 1.01900515 1.02089072 -0.00018666 2.10502322 + GZ13 / ANGSTROM -0.52154028 -0.53702366 -0.54214705 0.00083304 2.13412859 + GX14 / ANGSTROM -1.63233582 -1.63980216 -1.64303188 -0.00014338 2.18205056 + GY14 / ANGSTROM -2.44481815 -2.43867624 -2.43534585 0.00014743 2.36511860 + GZ14 / ANGSTROM 0.56248559 0.56331565 0.56250323 -0.00006195 3.08083657 + GX15 / ANGSTROM 2.59217798 2.58155478 2.57900409 -0.00011075 3.22942710 + GY15 / ANGSTROM -1.05755424 -1.06277493 -1.06405943 0.00007974 3.71376904 + GZ15 / ANGSTROM 0.69895452 0.69401851 0.69258547 0.00010392 3.87201130 + GX16 / ANGSTROM 0.22845378 0.23902539 0.24229249 0.00000083 4.15052547 + GY16 / ANGSTROM 2.97157990 2.97917448 2.98101093 -0.00000078 4.49367510 + GZ16 / ANGSTROM -0.94989591 -0.95098094 -0.95265969 0.00003212 4.80447198 + GX17 / ANGSTROM 3.90439556 3.90252413 3.90227763 -0.00001459 4.98345847 + GY17 / ANGSTROM 0.99156755 0.98366382 0.98178421 0.00004347 5.11447853 + GZ17 / ANGSTROM 0.14837719 0.15881925 0.16208590 0.00011966 5.59310593 + GX18 / ANGSTROM 2.71645497 2.72326215 2.72555714 0.00000370 5.61452549 + GY18 / ANGSTROM 3.01916882 3.02006583 3.02076730 -0.00002627 6.33118225 + GZ18 / ANGSTROM -0.69698690 -0.67995698 -0.67465867 0.00004952 6.55811951 + GX19 / ANGSTROM -3.80865315 -3.78001076 -3.77441540 -0.00017987 7.03254631 + GY19 / ANGSTROM -0.03830380 -0.05399888 -0.05991295 0.00009057 7.11891603 + GZ19 / ANGSTROM -0.47331124 -0.47424413 -0.47106158 -0.00014654 7.25639299 + GX20 / ANGSTROM -4.39038065 -4.37711183 -4.37276316 -0.00003248 7.40642790 + GY20 / ANGSTROM 1.11145839 1.07004172 1.06195695 -0.00026655 7.52211210 + GZ20 / ANGSTROM 0.76421617 0.78235946 0.78826624 -0.00031113 8.47978968 + GX21 / ANGSTROM -3.79576981 -3.82213261 -3.82945234 0.00024001 8.67043749 + GY21 / ANGSTROM 1.69432264 1.67986918 1.67398588 0.00005911 9.01273152 + GZ21 / ANGSTROM -0.82504603 -0.80774495 -0.80495732 0.00014819 11.15798779 + Convergence: 0.00000000 (line search) 0.04968113 0.00113720 (total) + + Geometry written to block 13 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 13 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.952825803 -0.313840875 0.625628205 + 2 C 6.00 1.469595659 3.987327698 -1.121617776 + 3 C 6.00 5.339582067 1.850256110 0.060476516 + 4 C 6.00 4.091818374 4.010748762 -0.825640220 + 5 C 6.00 -6.904754676 1.759432778 -0.039588650 + 6 C 6.00 1.305646102 -0.387634101 0.328496512 + 7 C 6.00 0.087718099 1.814631378 -0.546604666 + 8 O 8.00 1.228860507 -4.700339562 1.761002198 + 9 O 8.00 -3.634391457 2.212549041 3.193553399 + 10 O 8.00 -2.494626495 -2.921331093 0.565566530 + 11 C 6.00 0.082604497 -2.821633417 0.956959688 + 12 C 6.00 -4.275582201 1.987062834 0.980352569 + 13 O 8.00 -2.530741051 1.929203862 -1.024509445 + 14 H 1.00 -3.104880276 -4.602136697 1.062977053 + 15 H 1.00 4.873611414 -2.010780907 1.308796864 + 16 H 1.00 0.457866451 5.633294243 -1.800265912 + 17 H 1.00 7.374236012 1.855303274 0.306297966 + 18 H 1.00 5.150556550 5.708422908 -1.274920126 + 19 H 1.00 -7.132611405 -0.113219067 -0.890177370 + 20 H 1.00 -8.263324808 2.006807793 1.489607309 + 21 H 1.00 -7.236616149 3.163374855 -1.521148883 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631692446 1- 6 2.664825145 1-15 2.047967536 2- 4 2.638977686 2- 7 2.638339434 + ( 1.392631663) ( 1.410164733) ( 1.083737745) ( 1.396486847) ( 1.396149098) + + 2-16 2.047770776 3- 4 2.647611301 3-17 2.049456108 4-18 2.050579544 5-12 2.829247857 + ( 1.083633624) ( 1.401055559) ( 1.084525463) ( 1.085119960) ( 1.497173484) + + 5-19 2.069358546 5-20 2.060424103 5-21 2.067898962 6- 7 2.664418123 6-11 2.795558871 + ( 1.095057380) ( 1.090329476) ( 1.094285001) ( 1.409949346) ( 1.479346041) + + 7-13 2.664178701 8-11 2.343058680 9-12 2.315216516 10-11 2.608686991 10-14 1.856053442 + ( 1.409822649) ( 1.239893253) ( 1.225159814) ( 1.380457701) ( 0.982181180) + + 12-13 2.658437510 + ( 1.406784542) + + Bond angles + + 1- 3- 4 119.64089975 1- 3-17 119.96070821 1- 6- 7 117.89254128 1- 6-11 115.69887123 + + 2- 4- 3 119.90621030 2- 4-18 119.72304197 2- 7- 6 120.85262740 2- 7-13 116.12107299 + + 3- 1- 6 121.48545297 3- 1-15 121.07036694 3- 4-18 120.36996598 4- 2- 7 120.21905174 + + 4- 2-16 121.39685055 4- 3-17 120.39838031 5-12- 9 127.57589596 5-12-13 109.65190770 + + 6- 1-15 117.44405006 6- 7-13 122.93762066 6-11- 8 124.14107597 6-11-10 115.57961999 + + 7- 2-16 118.38395937 7- 6-11 126.40575297 7-13-12 120.71264663 8-11-10 120.27539081 + + 9-12-13 122.77005163 11-10-14 108.61619686 12- 5-19 108.86326786 12- 5-20 109.60434969 + + 12- 5-21 110.65819812 19- 5-20 109.94444249 19- 5-21 107.59116221 20- 5-21 110.14570002 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.13734541 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.309E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473024. AND WROTE 27174916. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.78 SEC + SORT2 READ 27174916. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.93 SEC, REAL TIME: 1.58 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99236 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14658949 2141.238713 -0.24066 0.51305 -0.86993 0 start + 2 0.000D+00 0.766D-04 -648.14663841 2141.238559 -0.24165 0.51657 -0.87132 1 diag + 3 0.148D-03 0.907D-05 -648.14663860 2141.237980 -0.24269 0.51427 -0.86996 2 diag + 4 0.257D-04 0.111D-04 -648.14663899 2141.239636 -0.24155 0.51500 -0.87079 3 diag + 5 0.147D-04 0.329D-05 -648.14663902 2141.238100 -0.24211 0.51582 -0.87087 4 diag + 6 0.475D-05 0.178D-05 -648.14663903 2141.238813 -0.24187 0.51533 -0.87073 5 diag + 7 0.209D-05 0.353D-06 -648.14663903 2141.238678 -0.24193 0.51541 -0.87080 6 diag + 8 0.526D-06 0.147D-06 -648.14663903 2141.238870 -0.24185 0.51532 -0.87069 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146639026942 + Nuclear energy 778.13734541 + One-electron energy -2427.58162929 + Two-electron energy 1070.61943501 + SCF exchange energy -82.22313348 Factor= 0.2000 + Density functional -69.32179016 B88=-82.67595296 DIRAC=-74.58443449 LYP= -3.26373415 VWN5= -6.23539268 + Virial quotient -1.00514177 + !RKS STATE 1.1 Dipole moment -0.24185472 0.51531618 -0.87068845 + Dipole moment /Debye -0.61469313 1.30971729 -2.21292435 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198154 -19.195189 -19.147759 -19.147279 -10.337837 -10.333468 -10.272393 -10.222231 -10.210179 -10.206207 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204277 -10.201813 -10.194950 -1.119688 -1.110209 -1.036191 -1.026783 -0.878570 -0.788450 -0.782399 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747703 -0.680164 -0.643695 -0.610121 -0.588019 -0.528639 -0.506505 -0.495098 -0.482809 -0.469759 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467602 -0.456479 -0.450143 -0.446679 -0.414699 -0.405406 -0.400255 -0.389968 -0.379816 -0.365658 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360358 -0.321803 -0.309818 -0.285079 -0.281077 -0.270033 -0.257375 -0.061150 -0.016370 + + HOMO 47.1 -0.257375 = -7.0035eV + LUMO 48.1 -0.061150 = -1.6640eV + LUMO-HOMO 0.196225 = 5.3395eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.20 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 736.87 21.39 23.19 23.96 21.66 22.98 22.73 23.37 23.98 25.30 25.83 + REAL TIME * 894.30 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 736.8 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14663903 + C 2.0917453263 -0.1660774385 0.3310681875 + C 0.7776765291 2.1100029426 -0.5935345643 + C 2.8255851352 0.9791133643 0.0320027939 + C 2.1652970269 2.1223968356 -0.4369099874 + C -3.6538388083 0.9310517268 -0.0209494116 + C 0.6909181604 -0.2051271316 0.1738328674 + C 0.0464184188 0.9602615679 -0.2892507316 + O 0.6502849732 -2.4873125706 0.9318822283 + O -1.9232371276 1.1708305263 1.6899556747 + O -1.3200994860 -1.5459018346 0.2992849181 + C 0.0437124173 -1.4931440965 0.5064012566 + C -2.2625406562 1.0515083646 0.5187802363 + O -1.3392104861 1.0208907152 -0.5421470486 + H -1.6430318785 -2.4353458525 0.5625032301 + H 2.5790040857 -1.0640594285 0.6925854718 + H 0.2422924906 2.9810109250 -0.9526596910 + H 3.9022776314 0.9817842085 0.1620859026 + H 2.7255571399 3.0207673020 -0.6746586741 + H -3.7744153964 -0.0599129500 -0.4710615763 + H -4.3727631591 1.0619569470 0.7882662382 + H -3.8294523364 1.6739858766 -0.8049573206 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000011105 0.000019095 0.000008818 + 2 -0.000020747 -0.000023619 0.000034674 + 3 0.000019011 -0.000036177 -0.000087822 + 4 0.000032946 -0.000002956 -0.000022492 + 5 0.000011855 -0.000029549 -0.000096060 + 6 -0.000020587 -0.000016463 0.000044944 + 7 0.000033920 -0.000014908 -0.000144529 + 8 0.000016986 -0.000004728 0.000007103 + 9 -0.000061589 0.000038862 -0.000022892 + 10 -0.000015239 0.000031420 0.000064555 + 11 -0.000038845 -0.000015370 -0.000103935 + 12 0.000117919 -0.000023542 -0.000014678 + 13 -0.000122565 -0.000049449 0.000202448 + 14 -0.000027613 0.000016290 -0.000003188 + 15 -0.000017841 0.000003965 0.000014614 + 16 0.000003455 0.000019223 0.000009759 + 17 -0.000000772 0.000003463 0.000047494 + 18 -0.000004760 0.000013874 0.000063956 + 19 0.000107859 0.000054311 -0.000067439 + 20 0.000064016 -0.000041102 0.000049354 + 21 -0.000088515 0.000057361 0.000015317 + + Nuclear force contribution to virial = -0.000814803 + Reading points 1 to 13 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 13 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14659372 -648.14663903 0.00000000 + GX1 / ANGSTROM 2.09330109 2.09174533 2.09207588 0.00002098 -0.00000000 + GY1 / ANGSTROM -0.16560499 -0.16607744 -0.16585221 0.00003609 -0.00000000 + GZ1 / ANGSTROM 0.33200928 0.33106819 0.33160518 0.00001666 -0.00000000 + GX2 / ANGSTROM 0.77572044 0.77767653 0.77701972 -0.00003921 0.00000000 + GY2 / ANGSTROM 2.10897616 2.11000294 2.10960218 -0.00004463 0.00000000 + GZ2 / ANGSTROM -0.59189332 -0.59353456 -0.59318427 0.00006552 0.00000000 + GX3 / ANGSTROM 2.82565289 2.82558514 2.82538892 0.00003592 0.01284135 + GY3 / ANGSTROM 0.97980445 0.97911336 0.97961374 -0.00006837 0.02555569 + GZ3 / ANGSTROM 0.03030167 0.03200279 0.03242286 -0.00016596 0.03535325 + GX4 / ANGSTROM 2.16385327 2.16529703 2.16465677 0.00006226 0.04461583 + GY4 / ANGSTROM 2.12204835 2.12239684 2.12250603 -0.00000559 0.04858706 + GZ4 / ANGSTROM -0.43902183 -0.43690999 -0.43683801 -0.00004250 0.05742809 + GX5 / ANGSTROM -3.65480031 -3.65383881 -3.65458915 0.00002240 0.07002240 + GY5 / ANGSTROM 0.93598736 0.93105173 0.93306916 -0.00005584 0.07666999 + GZ5 / ANGSTROM -0.02309879 -0.02094941 -0.02075710 -0.00018153 0.09764432 + GX6 / ANGSTROM 0.69233224 0.69091816 0.69123324 -0.00003890 0.11250829 + GY6 / ANGSTROM -0.20616620 -0.20512713 -0.20550052 -0.00003111 0.17905803 + GZ6 / ANGSTROM 0.17608252 0.17383287 0.17437038 0.00008493 0.20074999 + GX7 / ANGSTROM 0.04610755 0.04641842 0.04624861 0.00006410 0.21696684 + GY7 / ANGSTROM 0.95910807 0.96026157 0.95969630 -0.00002817 0.26117744 + GZ7 / ANGSTROM -0.28488971 -0.28925073 -0.28841741 -0.00027312 0.26693740 + GX8 / ANGSTROM 0.65524581 0.65028497 0.65212333 0.00003210 0.27177244 + GY8 / ANGSTROM -2.48961974 -2.48731257 -2.48781329 -0.00000894 0.30707975 + GZ8 / ANGSTROM 0.93056583 0.93188223 0.93198628 0.00001342 0.31997033 + GX9 / ANGSTROM -1.92815734 -1.92323713 -1.92320662 -0.00011639 0.33942009 + GY9 / ANGSTROM 1.16318382 1.17083053 1.16877077 0.00007344 0.35166109 + GZ9 / ANGSTROM 1.69436827 1.68995567 1.68975091 -0.00004326 0.36889429 + GX10 / ANGSTROM -1.31684656 -1.32009949 -1.31870473 -0.00002880 0.42474740 + GY10 / ANGSTROM -1.54909854 -1.54590183 -1.54805391 0.00005937 0.45437765 + GZ10 / ANGSTROM 0.30088776 0.29928492 0.29833001 0.00012199 0.51813832 + GX11 / ANGSTROM 0.04701831 0.04371242 0.04498177 -0.00007341 0.57428423 + GY11 / ANGSTROM -1.49555601 -1.49314410 -1.49413780 -0.00002905 0.72848931 + GZ11 / ANGSTROM 0.50690330 0.50640126 0.50630459 -0.00019641 0.85064422 + GX12 / ANGSTROM -2.26458650 -2.26254066 -2.26287019 0.00022284 1.06994751 + GY12 / ANGSTROM 1.04924714 1.05150836 1.05091383 -0.00004449 1.15918754 + GZ12 / ANGSTROM 0.52174280 0.51878024 0.51854040 -0.00002774 1.31343393 + GX13 / ANGSTROM -1.33996996 -1.33921049 -1.33935537 -0.00023161 1.65315578 + GY13 / ANGSTROM 1.01900515 1.02089072 1.01983271 -0.00009344 2.10532438 + GZ13 / ANGSTROM -0.53702366 -0.54214705 -0.54238278 0.00038257 2.13369608 + GX14 / ANGSTROM -1.63980216 -1.64303188 -1.64098663 -0.00005218 2.18176549 + GY14 / ANGSTROM -2.43867624 -2.43534585 -2.43795513 0.00003078 2.36433470 + GZ14 / ANGSTROM 0.56331565 0.56250323 0.56064562 -0.00000602 3.08083134 + GX15 / ANGSTROM 2.58155478 2.57900409 2.57979745 -0.00003372 3.22877443 + GY15 / ANGSTROM -1.06277493 -1.06405943 -1.06370074 0.00000749 3.71199386 + GZ15 / ANGSTROM 0.69401851 0.69258547 0.69282907 0.00002762 3.87137926 + GX16 / ANGSTROM 0.23902539 0.24229249 0.24125911 0.00000653 4.15142202 + GY16 / ANGSTROM 2.97917448 2.98101093 2.98014519 0.00003633 4.49283998 + GZ16 / ANGSTROM -0.95098094 -0.95265969 -0.95280630 0.00001844 4.80436591 + GX17 / ANGSTROM 3.90252413 3.90227763 3.90208134 -0.00000146 4.98213334 + GY17 / ANGSTROM 0.98366382 0.98178421 0.98277131 0.00000654 5.11578371 + GZ17 / ANGSTROM 0.15881925 0.16208590 0.16246206 0.00008975 5.59252240 + GX18 / ANGSTROM 2.72326215 2.72555714 2.72466763 -0.00000900 5.61341744 + GY18 / ANGSTROM 3.02006583 3.02076730 3.02085760 0.00002622 6.32968187 + GZ18 / ANGSTROM -0.67995698 -0.67465867 -0.67521884 0.00012086 6.55709492 + GX19 / ANGSTROM -3.78001076 -3.77441540 -3.77895340 0.00020382 7.03350193 + GY19 / ANGSTROM -0.05399888 -0.05991295 -0.05900436 0.00010263 7.11736168 + GZ19 / ANGSTROM -0.47424413 -0.47106158 -0.46749974 -0.00012744 7.25565198 + GX20 / ANGSTROM -4.37711183 -4.37276316 -4.37345167 0.00012097 7.40572278 + GY20 / ANGSTROM 1.07004172 1.06195695 1.06902565 -0.00007767 7.51613627 + GZ20 / ANGSTROM 0.78235946 0.78826624 0.78771950 0.00009327 8.48033231 + GX21 / ANGSTROM -3.82213261 -3.82945234 -3.82723600 -0.00016727 8.66690387 + GY21 / ANGSTROM 1.67986918 1.67398588 1.67389347 0.00010840 9.01233310 + GZ21 / ANGSTROM -0.80774495 -0.80495732 -0.80734241 0.00002895 11.15838303 + Convergence: 0.00000000 (line search) 0.02258638 0.00043995 (total) + + Geometry written to block 14 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 14 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953450467 -0.313415249 0.626642977 + 2 C 6.00 1.468354472 3.986570369 -1.120955819 + 3 C 6.00 5.339211270 1.851201684 0.061270330 + 4 C 6.00 4.090608467 4.010955103 -0.825504200 + 5 C 6.00 -6.906172614 1.763245180 -0.039225241 + 6 C 6.00 1.306241510 -0.388339700 0.329512257 + 7 C 6.00 0.087397210 1.813563181 -0.545029925 + 8 O 8.00 1.232334490 -4.701285778 1.761198830 + 9 O 8.00 -3.634333806 2.208656670 3.193166454 + 10 O 8.00 -2.491990793 -2.925397923 0.563762021 + 11 C 6.00 0.085003234 -2.823511241 0.956777013 + 12 C 6.00 -4.276204932 1.985939320 0.979899341 + 13 O 8.00 -2.531014836 1.927204520 -1.024954908 + 14 H 1.00 -3.101015322 -4.607067514 1.059466672 + 15 H 1.00 4.875110650 -2.010103076 1.309257204 + 16 H 1.00 0.455913638 5.631658233 -1.800542964 + 17 H 1.00 7.373865068 1.857168630 0.307008796 + 18 H 1.00 5.148875613 5.708593548 -1.275978686 + 19 H 1.00 -7.141186984 -0.111502075 -0.883446471 + 20 H 1.00 -8.264625909 2.020165697 1.488574122 + 21 H 1.00 -7.232427879 3.163200236 -1.525656043 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631643155 1- 6 2.664885664 1-15 2.047967103 2- 4 2.638958562 2- 7 2.638312686 + ( 1.392605580) ( 1.410196758) ( 1.083737516) ( 1.396476726) ( 1.396134944) + + 2-16 2.047727816 3- 4 2.647624003 3-17 2.049448480 4-18 2.050568922 5-12 2.829299843 + ( 1.083610890) ( 1.401062280) ( 1.084521427) ( 1.085114339) ( 1.497200994) + + 5-19 2.069448843 5-20 2.060479168 5-21 2.067799116 6- 7 2.664353909 6-11 2.795522212 + ( 1.095105163) ( 1.090358615) ( 1.094232165) ( 1.409915366) ( 1.479326642) + + 7-13 2.664455664 8-11 2.342968349 9-12 2.315200396 10-11 2.608781305 10-14 1.855975913 + ( 1.409969212) ( 1.239845452) ( 1.225151284) ( 1.380507610) ( 0.982140154) + + 12-13 2.658679899 + ( 1.406912809) + + Bond angles + + 1- 3- 4 119.64296407 1- 3-17 119.96096634 1- 6- 7 117.89103333 1- 6-11 115.68546247 + + 2- 4- 3 119.90538019 2- 4-18 119.72730660 2- 7- 6 120.85597372 2- 7-13 116.09949640 + + 3- 1- 6 121.48365891 3- 1-15 121.06951332 3- 4-18 120.36658463 4- 2- 7 120.21738486 + + 4- 2-16 121.40098620 4- 3-17 120.39604821 5-12- 9 127.56247962 5-12-13 109.68235230 + + 6- 1-15 117.44664546 6- 7-13 122.95148350 6-11- 8 124.14268104 6-11-10 115.57865903 + + 7- 2-16 118.38143810 7- 6-11 126.42048311 7-13-12 120.67619651 8-11-10 120.27476340 + + 9-12-13 122.75299291 11-10-14 108.62028429 12- 5-19 108.89354573 12- 5-20 109.62993614 + + 12- 5-21 110.62840247 19- 5-20 109.91154840 19- 5-21 107.58747330 20- 5-21 110.15545939 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 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457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.09196312 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.309E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.9%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43473132. AND WROTE 27170599. INTEGRALS IN 81 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 2.85 SEC + SORT2 READ 27170599. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.84 SEC, REAL TIME: 1.37 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99338 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14665175 2141.151076 -0.24310 0.51736 -0.87114 0 start + 2 0.000D+00 0.304D-04 -648.14665969 2141.147743 -0.24320 0.51672 -0.87145 1 diag + 3 0.596D-04 0.420D-05 -648.14665960 2141.154194 -0.24177 0.51662 -0.87054 2 diag + 4 0.131D-04 0.796D-05 -648.14665980 2141.149723 -0.24300 0.51717 -0.87136 3 diag + 5 0.854D-05 0.963D-06 -648.14665980 2141.149613 -0.24271 0.51674 -0.87111 4 diag + 6 0.174D-05 0.634D-06 -648.14665980 2141.149678 -0.24284 0.51690 -0.87124 5 diag + 7 0.776D-06 0.121D-06 -648.14665980 2141.149861 -0.24277 0.51688 -0.87116 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146659800915 + Nuclear energy 778.09196312 + One-electron energy -2427.49184292 + Two-electron energy 1070.57493037 + SCF exchange energy -82.22299963 Factor= 0.2000 + Density functional -69.32171037 B88=-82.67587954 DIRAC=-74.58429392 LYP= -3.26371657 VWN5= -6.23538507 + Virial quotient -1.00514233 + !RKS STATE 1.1 Dipole moment -0.24277393 0.51687756 -0.87115668 + Dipole moment /Debye -0.61702935 1.31368566 -2.21411438 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198096 -19.195217 -19.147762 -19.147249 -10.337808 -10.333473 -10.272374 -10.222223 -10.210169 -10.206188 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204262 -10.201803 -10.195022 -1.119640 -1.110197 -1.036168 -1.026763 -0.878561 -0.788432 -0.782384 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747727 -0.680136 -0.643652 -0.610113 -0.587989 -0.528627 -0.506468 -0.495132 -0.482774 -0.469745 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467574 -0.456480 -0.450138 -0.446678 -0.414737 -0.405405 -0.400259 -0.389960 -0.379805 -0.365663 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360374 -0.321764 -0.309811 -0.285058 -0.281068 -0.270013 -0.257397 -0.061131 -0.016377 + + HOMO 47.1 -0.257397 = -7.0041eV + LUMO 48.1 -0.061131 = -1.6635eV + LUMO-HOMO 0.196266 = 5.3407eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.18 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 789.30 19.85 21.39 23.19 23.96 21.66 22.98 22.73 23.37 23.98 25.30 + REAL TIME * 953.60 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 789.2 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14665980 + C 2.0920758843 -0.1658522069 0.3316051815 + C 0.7770197211 2.1096021815 -0.5931842715 + C 2.8253889181 0.9796137402 0.0324228624 + C 2.1646567717 2.1225060270 -0.4368380084 + C -3.6545891485 0.9330691633 -0.0207571038 + C 0.6912332365 -0.2055005186 0.1743703767 + C 0.0462486118 0.9596963026 -0.2884174145 + O 0.6521233262 -2.4878132869 0.9319862814 + O -1.9232066201 1.1687707725 1.6897509119 + O -1.3187047329 -1.5480539079 0.2983300127 + C 0.0449817739 -1.4941377981 0.5063045896 + C -2.2628701908 1.0509138268 0.5185403983 + O -1.3393553666 1.0198327091 -0.5423827776 + H -1.6409866329 -2.4379551286 0.5606456166 + H 2.5797974476 -1.0637007354 0.6928290728 + H 0.2412591067 2.9801451856 -0.9528063004 + H 3.9020813360 0.9827713121 0.1624620576 + H 2.7246676263 3.0208576011 -0.6752188398 + H -3.7789533971 -0.0590043571 -0.4674997379 + H -4.3734516719 1.0690256454 0.7877194991 + H -3.8272359992 1.6738934723 -0.8073424066 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000029370 0.000005267 0.000017479 + 2 -0.000037362 -0.000022260 0.000025693 + 3 0.000006193 -0.000054625 -0.000076561 + 4 0.000024184 -0.000004431 -0.000045966 + 5 -0.000008323 -0.000043447 -0.000016404 + 6 -0.000063430 -0.000005535 0.000025734 + 7 0.000067990 0.000026843 0.000030471 + 8 -0.000016816 0.000049464 -0.000004168 + 9 0.000001485 0.000069346 0.000021321 + 10 -0.000080780 -0.000010881 0.000080542 + 11 0.000092907 -0.000040643 -0.000121807 + 12 0.000104579 -0.000002715 -0.000008338 + 13 0.000067053 -0.000064768 -0.000083361 + 14 -0.000010800 0.000006003 -0.000006560 + 15 -0.000006597 0.000000117 0.000001878 + 16 -0.000001365 0.000022297 0.000008500 + 17 -0.000006060 0.000007489 0.000053953 + 18 -0.000000442 0.000003465 0.000055688 + 19 0.000002208 0.000060357 -0.000025727 + 20 -0.000060879 -0.000069383 -0.000031865 + 21 -0.000103114 0.000068040 0.000099497 + + Nuclear force contribution to virial = 0.000652492 + Reading points 1 to 14 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 14 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14663903 -648.14665980 0.00000000 + GX1 / ANGSTROM 2.09174533 2.09207588 2.09491584 0.00005550 -0.00000000 + GY1 / ANGSTROM -0.16607744 -0.16585221 -0.16388640 0.00000995 -0.00000000 + GZ1 / ANGSTROM 0.33106819 0.33160518 0.33495399 0.00003303 -0.00000000 + GX2 / ANGSTROM 0.77767653 0.77701972 0.77228214 -0.00007060 0.00000000 + GY2 / ANGSTROM 2.11000294 2.10960218 2.10735666 -0.00004207 0.00000000 + GZ2 / ANGSTROM -0.59353456 -0.59318427 -0.58967114 0.00004855 0.00000000 + GX3 / ANGSTROM 2.82558514 2.82538892 2.82455624 0.00001170 0.01282182 + GY3 / ANGSTROM 0.97911336 0.97961374 0.98303030 -0.00010323 0.02555301 + GZ3 / ANGSTROM 0.03200279 0.03242286 0.03289416 -0.00014468 0.03535992 + GX4 / ANGSTROM 2.16529703 2.16465677 2.16030789 0.00004570 0.04460995 + GY4 / ANGSTROM 2.12239684 2.12250603 2.12353039 -0.00000837 0.04856526 + GZ4 / ANGSTROM -0.43690999 -0.43683801 -0.43738592 -0.00008686 0.05741724 + GX5 / ANGSTROM -3.65383881 -3.65458915 -3.65812373 -0.00001573 0.07003357 + GY5 / ANGSTROM 0.93105173 0.93306916 0.94578332 -0.00008210 0.07665151 + GZ5 / ANGSTROM -0.02094941 -0.02075710 -0.02160103 -0.00003100 0.09771033 + GX6 / ANGSTROM 0.69091816 0.69123324 0.69377041 -0.00011986 0.11250568 + GY6 / ANGSTROM -0.20512713 -0.20550052 -0.20745564 -0.00001046 0.17904696 + GZ6 / ANGSTROM 0.17383287 0.17437038 0.17953468 0.00004863 0.20066784 + GX7 / ANGSTROM 0.04641842 0.04624861 0.04503235 0.00012848 0.21704152 + GY7 / ANGSTROM 0.96026157 0.95969630 0.95675626 0.00005073 0.26119232 + GZ7 / ANGSTROM -0.28925073 -0.28841741 -0.27967154 0.00005758 0.26694829 + GX8 / ANGSTROM 0.65028497 0.65212333 0.66206440 -0.00003178 0.27178973 + GY8 / ANGSTROM -2.48731257 -2.48781329 -2.49166335 0.00009347 0.30703278 + GZ8 / ANGSTROM 0.93188223 0.93198628 0.93209883 -0.00000788 0.31997312 + GX9 / ANGSTROM -1.92323713 -1.92320662 -1.92703829 0.00000281 0.33933824 + GY9 / ANGSTROM 1.17083053 1.16877077 1.14701259 0.00013104 0.35154850 + GZ9 / ANGSTROM 1.68995567 1.68975091 1.69315040 0.00004029 0.36892931 + GX10 / ANGSTROM -1.32009949 -1.31870473 -1.31040380 -0.00015265 0.42476555 + GY10 / ANGSTROM -1.54590183 -1.54805391 -1.55815477 -0.00002056 0.45418995 + GZ10 / ANGSTROM 0.29928492 0.29833001 0.29302659 0.00015220 0.51808320 + GX11 / ANGSTROM 0.04371242 0.04498177 0.05247306 0.00017557 0.57430509 + GY11 / ANGSTROM -1.49314410 -1.49413780 -1.49978821 -0.00007680 0.72845630 + GZ11 / ANGSTROM 0.50640126 0.50630459 0.50630940 -0.00023018 0.85050243 + GX12 / ANGSTROM -2.26254066 -2.26287019 -2.26602375 0.00019763 1.06976048 + GY12 / ANGSTROM 1.05150836 1.05091383 1.04376288 -0.00000513 1.15919800 + GZ12 / ANGSTROM 0.51878024 0.51854040 0.52035442 -0.00001576 1.31345068 + GX13 / ANGSTROM -1.33921049 -1.33935537 -1.34070405 0.00012671 1.65288615 + GY13 / ANGSTROM 1.02089072 1.01983271 1.01360476 -0.00012239 2.10514061 + GZ13 / ANGSTROM -0.54214705 -0.54238278 -0.53911094 -0.00015753 2.13359059 + GX14 / ANGSTROM -1.64303188 -1.64098663 -1.63097860 -0.00002041 2.18164313 + GY14 / ANGSTROM -2.43534585 -2.43795513 -2.45014688 0.00001134 2.36476860 + GZ14 / ANGSTROM 0.56250323 0.56064562 0.54907074 -0.00001240 3.08095682 + GX15 / ANGSTROM 2.57900409 2.57979745 2.58584905 -0.00001247 3.22888416 + GY15 / ANGSTROM -1.06405943 -1.06370074 -1.06076356 0.00000022 3.71193706 + GZ15 / ANGSTROM 0.69258547 0.69282907 0.69414483 0.00000355 3.87064037 + GX16 / ANGSTROM 0.24229249 0.24125911 0.23365482 -0.00000258 4.15142476 + GY16 / ANGSTROM 2.98101093 2.98014519 2.97439842 0.00004214 4.49227145 + GZ16 / ANGSTROM -0.95265969 -0.95280630 -0.95293949 0.00001606 4.80455183 + GX17 / ANGSTROM 3.90227763 3.90208134 3.90157577 -0.00001145 4.98258431 + GY17 / ANGSTROM 0.98178421 0.98277131 0.98900678 0.00001415 5.11575960 + GZ17 / ANGSTROM 0.16208590 0.16246206 0.15996864 0.00010196 5.59255118 + GX18 / ANGSTROM 2.72555714 2.72466763 2.71827746 -0.00000084 5.61354744 + GY18 / ANGSTROM 3.02076730 3.02085760 3.02179562 0.00000655 6.32925018 + GZ18 / ANGSTROM -0.67465867 -0.67521884 -0.68076938 0.00010523 6.55630707 + GX19 / ANGSTROM -3.77441540 -3.77895340 -3.80624977 0.00000417 7.03281080 + GY19 / ANGSTROM -0.05991295 -0.05900436 -0.05418165 0.00011406 7.11779762 + GZ19 / ANGSTROM -0.47106158 -0.46749974 -0.44532310 -0.00004862 7.25578453 + GX20 / ANGSTROM -4.37276316 -4.37345167 -4.37680517 -0.00011504 7.40531036 + GY20 / ANGSTROM 1.06195695 1.06902565 1.11756283 -0.00013111 7.51286474 + GZ20 / ANGSTROM 0.78826624 0.78771950 0.78129867 -0.00006022 8.48098604 + GX21 / ANGSTROM -3.82945234 -3.82723600 -3.80625228 -0.00019486 8.66574156 + GY21 / ANGSTROM 1.67398588 1.67389347 1.67111964 0.00012858 9.01296020 + GZ21 / ANGSTROM -0.80495732 -0.80734241 -0.82781280 0.00018802 11.15842047 + Convergence: 0.00000000 (line search) 0.15334011 0.00038395 (total) + + Geometry written to block 15 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 15 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.958817212 -0.309700416 0.632971314 + 2 C 6.00 1.459401739 3.982326951 -1.114316964 + 3 C 6.00 5.337637730 1.857658049 0.062160957 + 4 C 6.00 4.082390268 4.012890862 -0.826539608 + 5 C 6.00 -6.912852010 1.787271460 -0.040820036 + 6 C 6.00 1.311036070 -0.392034336 0.339271378 + 7 C 6.00 0.085098813 1.808007311 -0.528502623 + 8 O 8.00 1.251120400 -4.708561335 1.761411514 + 9 O 8.00 -3.641574605 2.167539664 3.199590549 + 10 O 8.00 -2.476304299 -2.944485793 0.553740004 + 11 C 6.00 0.099159715 -2.834188966 0.956786111 + 12 C 6.00 -4.282164299 1.972425996 0.983327342 + 13 O 8.00 -2.533563469 1.915435395 -1.018772031 + 14 H 1.00 -3.082102883 -4.630106578 1.037593324 + 15 H 1.00 4.886546529 -2.004552628 1.311743630 + 16 H 1.00 0.441543612 5.620798422 -1.800794661 + 17 H 1.00 7.372909677 1.868951957 0.302296922 + 18 H 1.00 5.136799943 5.710366145 -1.286467690 + 19 H 1.00 -7.192769646 -0.102388476 -0.841538701 + 20 H 1.00 -8.270963093 2.111887686 1.476440504 + 21 H 1.00 -7.192774387 3.157958447 -1.564339476 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631427977 1- 6 2.665292386 1-15 2.047910535 2- 4 2.638904845 2- 7 2.638096448 + ( 1.392491713) ( 1.410411986) ( 1.083707581) ( 1.396448301) ( 1.396020516) + + 2-16 2.047407033 3- 4 2.647727963 3-17 2.049420585 4-18 2.050545279 5-12 2.829077215 + ( 1.083441139) ( 1.401117294) ( 1.084506665) ( 1.085101827) ( 1.497083184) + + 5-19 2.071308509 5-20 2.062018660 5-21 2.068393298 6- 7 2.663857564 6-11 2.795369024 + ( 1.096089256) ( 1.091173279) ( 1.094546593) ( 1.409652711) ( 1.479245578) + + 7-13 2.666326505 8-11 2.342585588 9-12 2.315220746 10-11 2.609142856 10-14 1.855376886 + ( 1.410959218) ( 1.239642903) ( 1.225162052) ( 1.380698934) ( 0.981823162) + + 12-13 2.658807006 + ( 1.406980071) + + Bond angles + + 1- 3- 4 119.65900337 1- 3-17 119.96601448 1- 6- 7 117.87679122 1- 6-11 115.67887887 + + 2- 4- 3 119.89423466 2- 4-18 119.75128515 2- 7- 6 120.88309931 2- 7-13 115.95044769 + + 3- 1- 6 121.47182012 3- 1-15 121.07602442 3- 4-18 120.35407512 4- 2- 7 120.20748270 + + 4- 2-16 121.42902053 4- 3-17 120.37481846 5-12- 9 127.54133692 5-12-13 109.72755347 + + 6- 1-15 117.45128197 6- 7-13 123.03549595 6-11- 8 124.17460862 6-11-10 115.51461317 + + 7- 2-16 118.36256379 7- 6-11 126.43966118 7-13-12 120.55145570 8-11-10 120.30709441 + + 9-12-13 122.72867657 11-10-14 108.68808685 12- 5-19 108.98464211 12- 5-20 109.61949664 + + 12- 5-21 110.43330976 19- 5-20 109.81965115 19- 5-21 107.54990712 20- 5-21 110.39685215 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 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0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 777.90002408 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.614E-02 0.742E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 110.625 MB (compressed) written to integral file ( 31.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43471762. AND WROTE 27143921. INTEGRALS IN 81 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 2.75 SEC + SORT2 READ 27143921. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.91 SEC, REAL TIME: 1.42 SEC + + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98726 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.7 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14616273 2140.786465 -0.24541 0.53373 -0.87914 0 start + 2 0.000D+00 0.222D-03 -648.14659310 2140.768340 -0.24714 0.52564 -0.87955 1 diag + 3 0.431D-03 0.270D-04 -648.14659320 2140.802106 -0.24014 0.52856 -0.87657 2 diag + 4 0.795D-04 0.405D-04 -648.14659851 2140.777698 -0.24659 0.52997 -0.87990 3 diag + 5 0.479D-04 0.817D-05 -648.14659867 2140.778330 -0.24455 0.52676 -0.87825 4 diag + 6 0.127D-04 0.417D-05 -648.14659874 2140.778824 -0.24546 0.52820 -0.87914 5 diag + 7 0.562D-05 0.999D-06 -648.14659874 2140.779469 -0.24520 0.52802 -0.87882 6 diag + 8 0.155D-05 0.461D-06 -648.14659874 2140.779266 -0.24525 0.52806 -0.87894 7 orth + 9 0.620D-06 0.205D-06 -648.14659874 2140.779299 -0.24526 0.52814 -0.87885 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146598741263 + Nuclear energy 777.90002408 + One-electron energy -2427.11521612 + Two-electron energy 1070.38964940 + SCF exchange energy -82.22215911 Factor= 0.2000 + Density functional -69.32105610 B88=-82.67515381 DIRAC=-74.58351873 LYP= -3.26364422 VWN5= -6.23532656 + Virial quotient -1.00514551 + !RKS STATE 1.1 Dipole moment -0.24526255 0.52813674 -0.87885398 + Dipole moment /Debye -0.62335439 1.34230177 -2.23367771 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.197727 -19.195328 -19.147627 -19.147144 -10.337661 -10.333299 -10.272277 -10.222194 -10.210162 -10.206159 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204269 -10.201787 -10.195333 -1.119371 -1.110063 -1.035961 -1.026668 -0.878580 -0.788398 -0.782356 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747753 -0.680050 -0.643410 -0.610128 -0.587788 -0.528558 -0.506275 -0.495048 -0.482649 -0.469637 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467401 -0.456423 -0.450070 -0.446707 -0.414800 -0.405365 -0.400253 -0.389746 -0.379760 -0.365567 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360455 -0.321571 -0.309754 -0.284947 -0.280944 -0.269929 -0.257524 -0.061034 -0.016458 + + HOMO 47.1 -0.257524 = -7.0076eV + LUMO 48.1 -0.061034 = -1.6608eV + LUMO-HOMO 0.196489 = 5.3467eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 104.04 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 846.46 23.10 19.85 21.39 23.19 23.96 21.66 22.98 22.73 23.37 23.98 + REAL TIME * 1017.16 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 846.4 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14659874 + C 2.0949158433 -0.1638864020 0.3349539931 + C 0.7722821392 2.1073566611 -0.5896711410 + C 2.8245562367 0.9830303015 0.0328941615 + C 2.1603078879 2.1235303862 -0.4373859231 + C -3.6581237330 0.9457833231 -0.0216010327 + C 0.6937704083 -0.2074556357 0.1795346809 + C 0.0450323523 0.9567562626 -0.2796715432 + O 0.6620644014 -2.4916633458 0.9320988291 + O -1.9270382861 1.1470125896 1.6931503967 + O -1.3104037977 -1.5581547740 0.2930265900 + C 0.0524730613 -1.4997882069 0.5063094039 + C -2.2660237525 1.0437628834 0.5203544186 + O -1.3407040454 1.0136047564 -0.5391109401 + H -1.6309786014 -2.4501468764 0.5490707393 + H 2.5858490537 -1.0607635647 0.6941448333 + H 0.2336548165 2.9743984216 -0.9529394926 + H 3.9015757652 0.9890067805 0.1599686416 + H 2.7182774570 3.0217956188 -0.6807693818 + H -3.8062497665 -0.0541816478 -0.4453231011 + H -4.3768051654 1.1175628312 0.7812986653 + H -3.8062522750 1.6711196372 -0.8278127978 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000224734 0.000027153 0.000126693 + 2 -0.000247853 0.000024874 -0.000127915 + 3 -0.000075354 -0.000174060 -0.000093547 + 4 0.000005139 -0.000006172 -0.000146297 + 5 0.000113101 0.000143070 0.000306071 + 6 -0.000282810 0.000008611 -0.000151885 + 7 0.000396490 0.000377275 0.001275809 + 8 -0.000166757 0.000225006 0.000039367 + 9 0.000037840 -0.000016883 -0.000190055 + 10 -0.000213545 -0.000281781 0.000269147 + 11 0.000657308 -0.000275530 -0.000335231 + 12 -0.000248317 -0.000015919 -0.000129019 + 13 -0.000176917 -0.000150932 -0.000566374 + 14 -0.000016612 0.000249118 -0.000183299 + 15 0.000008729 0.000007063 -0.000044452 + 16 0.000030522 -0.000157604 -0.000065386 + 17 -0.000020953 0.000027789 0.000044322 + 18 0.000032830 -0.000017581 0.000021967 + 19 -0.000173997 -0.000376866 -0.000283275 + 20 -0.000273945 0.000023303 0.000554473 + 21 0.000390367 0.000360064 -0.000321112 + + Nuclear force contribution to virial = 0.002364889 + Reading points 1 to 15 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 15 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14665980 -648.14659874 0.00000000 + GX1 / ANGSTROM 2.09207588 2.09491584 2.09288362 0.00042469 -0.00000000 + GY1 / ANGSTROM -0.16585221 -0.16388640 -0.16510971 0.00005131 -0.00000000 + GZ1 / ANGSTROM 0.33160518 0.33495399 0.33261510 0.00023941 0.00000000 + GX2 / ANGSTROM 0.77701972 0.77228214 0.77569724 -0.00046837 0.00000000 + GY2 / ANGSTROM 2.10960218 2.10735666 2.10920967 0.00004701 0.00000000 + GZ2 / ANGSTROM -0.59318427 -0.58967114 -0.59174870 -0.00024173 0.00000000 + GX3 / ANGSTROM 2.82538892 2.82455624 2.82519809 -0.00014240 0.01281221 + GY3 / ANGSTROM 0.97961374 0.98303030 0.98078589 -0.00032892 0.02556511 + GZ3 / ANGSTROM 0.03242286 0.03289416 0.03268844 -0.00017678 0.03540126 + GX4 / ANGSTROM 2.16465677 2.16030789 2.16343456 0.00000971 0.04462908 + GY4 / ANGSTROM 2.12250603 2.12353039 2.12302238 -0.00001166 0.04843395 + GZ4 / ANGSTROM -0.43683801 -0.43738592 -0.43673652 -0.00027646 0.05737981 + GX5 / ANGSTROM -3.65458915 -3.65812373 -3.65554065 0.00021373 0.07018888 + GY5 / ANGSTROM 0.93306916 0.94578332 0.93679101 0.00027036 0.07655310 + GZ5 / ANGSTROM -0.02075710 -0.02160103 -0.02076334 0.00057839 0.09807657 + GX6 / ANGSTROM 0.69123324 0.69377041 0.69195939 -0.00053443 0.11230682 + GY6 / ANGSTROM -0.20550052 -0.20745564 -0.20584408 0.00001627 0.17900554 + GZ6 / ANGSTROM 0.17437038 0.17953468 0.17604917 -0.00028702 0.19968856 + GX7 / ANGSTROM 0.04624861 0.04503235 0.04581878 0.00074926 0.21720832 + GY7 / ANGSTROM 0.95969630 0.95675626 0.95912879 0.00071295 0.26161237 + GZ7 / ANGSTROM -0.28841741 -0.27967154 -0.28541711 0.00241093 0.26697484 + GX8 / ANGSTROM 0.65212333 0.66206440 0.65462476 -0.00031513 0.27188915 + GY8 / ANGSTROM -2.48781329 -2.49166335 -2.48877165 0.00042520 0.30667322 + GZ8 / ANGSTROM 0.93198628 0.93209883 0.93216978 0.00007439 0.31974081 + GX9 / ANGSTROM -1.92320662 -1.92703829 -1.92420722 0.00007151 0.33891583 + GY9 / ANGSTROM 1.16877077 1.14701259 1.16101074 -0.00003190 0.35020250 + GZ9 / ANGSTROM 1.68975091 1.69315040 1.69122699 -0.00035915 0.36901831 + GX10 / ANGSTROM -1.31870473 -1.31040380 -1.31623447 -0.00040354 0.42437420 + GY10 / ANGSTROM -1.54805391 -1.55815477 -1.55097493 -0.00053249 0.45192992 + GZ10 / ANGSTROM 0.29833001 0.29302659 0.29544402 0.00050861 0.51731459 + GX11 / ANGSTROM 0.04498177 0.05247306 0.04699904 0.00124213 0.57443841 + GY11 / ANGSTROM -1.49413780 -1.49978821 -1.49561909 -0.00052068 0.72865555 + GZ11 / ANGSTROM 0.50630459 0.50630940 0.50607311 -0.00063349 0.84994332 + GX12 / ANGSTROM -2.26287019 -2.26602375 -2.26376905 -0.00046925 1.06921965 + GY12 / ANGSTROM 1.05091383 1.04376288 1.04834162 -0.00003008 1.15940656 + GZ12 / ANGSTROM 0.51854040 0.52035442 0.51946104 -0.00024381 1.31384479 + GX13 / ANGSTROM -1.33935537 -1.34070405 -1.33976980 -0.00033433 1.65204950 + GY13 / ANGSTROM 1.01983271 1.01360476 1.01828541 -0.00028522 2.10302972 + GZ13 / ANGSTROM -0.54238278 -0.53911094 -0.54124694 -0.00107029 2.13225782 + GX14 / ANGSTROM -1.64098663 -1.63097860 -1.63790543 -0.00003139 2.18076901 + GY14 / ANGSTROM -2.43795513 -2.45014688 -2.44169676 0.00047076 2.36865612 + GZ14 / ANGSTROM 0.56064562 0.54907074 0.55550033 -0.00034638 3.08057374 + GX15 / ANGSTROM 2.57979745 2.58584905 2.58156975 0.00001649 3.22714064 + GY15 / ANGSTROM -1.06370074 -1.06076356 -1.06283336 0.00001335 3.70942331 + GZ15 / ANGSTROM 0.69282907 0.69414483 0.69284887 -0.00008400 3.86048357 + GX16 / ANGSTROM 0.24125911 0.23365482 0.23914134 0.00005768 4.15072318 + GY16 / ANGSTROM 2.98014519 2.97439842 2.97873307 -0.00029783 4.48770937 + GZ16 / ANGSTROM -0.95280630 -0.95293949 -0.95252540 -0.00012356 4.80509800 + GX17 / ANGSTROM 3.90208134 3.90157577 3.90203431 -0.00003959 4.98509078 + GY17 / ANGSTROM 0.98277131 0.98900678 0.98459871 0.00005251 5.11424661 + GZ17 / ANGSTROM 0.16246206 0.15996864 0.16149057 0.00008376 5.59284850 + GX18 / ANGSTROM 2.72466763 2.71827746 2.72284886 0.00006204 5.61463683 + GY18 / ANGSTROM 3.02085760 3.02179562 3.02128295 -0.00003322 6.32769337 + GZ18 / ANGSTROM -0.67521884 -0.68076938 -0.67685363 0.00004151 6.55270181 + GX19 / ANGSTROM -3.77895340 -3.80624977 -3.78867096 -0.00032881 7.02693360 + GY19 / ANGSTROM -0.05900436 -0.05418165 -0.05927588 -0.00071217 7.12112871 + GZ19 / ANGSTROM -0.46749974 -0.44532310 -0.45620387 -0.00053531 7.25678078 + GX20 / ANGSTROM -4.37345167 -4.37680517 -4.37447252 -0.00051768 7.40426096 + GY20 / ANGSTROM 1.06902565 1.11756283 1.08802042 0.00004404 7.50726216 + GZ20 / ANGSTROM 0.78771950 0.78129867 0.78489266 0.00104780 8.48532801 + GX21 / ANGSTROM -3.82723600 -3.80625228 -3.81945965 0.00073769 8.66460859 + GY21 / ANGSTROM 1.67389347 1.67111964 1.66959479 0.00068042 9.01546681 + GZ21 / ANGSTROM -0.80734241 -0.82781280 -0.81644459 -0.00060681 11.15651270 + Convergence: 0.00000000 (line search) 0.09634488 0.00221632 (total) + + Geometry written to block 16 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 16 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.954976875 -0.312012125 0.628551441 + 2 C 6.00 1.465855353 3.985828634 -1.118242981 + 3 C 6.00 5.338850661 1.853416723 0.061772201 + 4 C 6.00 4.088298822 4.011930860 -0.825312405 + 5 C 6.00 -6.907970694 1.770278442 -0.039237033 + 6 C 6.00 1.307613739 -0.388988937 0.332684726 + 7 C 6.00 0.086584938 1.812490735 -0.539360169 + 8 O 8.00 1.237061510 -4.703096821 1.761545586 + 9 O 8.00 -3.636224675 2.193992340 3.195955833 + 10 O 8.00 -2.487322666 -2.930917859 0.558308290 + 11 C 6.00 0.088815312 -2.826310474 0.956339588 + 12 C 6.00 -4.277903525 1.981078555 0.981639094 + 13 O 8.00 -2.531797993 1.924280554 -1.022808482 + 14 H 1.00 -3.095192695 -4.614138175 1.049743493 + 15 H 1.00 4.878459825 -2.008463972 1.309294611 + 16 H 1.00 0.451911631 5.628989728 -1.800012135 + 17 H 1.00 7.373776203 1.860621909 0.305172955 + 18 H 1.00 5.145438652 5.709397349 -1.279067987 + 19 H 1.00 -7.159550511 -0.112015181 -0.862100368 + 20 H 1.00 -8.266555031 2.056060625 1.483232179 + 21 H 1.00 -7.217732713 3.155076907 -1.542856678 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631620690 1- 6 2.664956682 1-15 2.047969944 2- 4 2.638882225 2- 7 2.638349828 + ( 1.392593692) ( 1.410234339) ( 1.083739019) ( 1.396436331) ( 1.396154598) + + 2-16 2.047649733 3- 4 2.647637113 3-17 2.049443291 4-18 2.050568513 5-12 2.829112593 + ( 1.083569571) ( 1.401069218) ( 1.084518681) ( 1.085114123) ( 1.497101906) + + 5-19 2.069643872 5-20 2.060421160 5-21 2.067484300 6- 7 2.664185875 6-11 2.795523434 + ( 1.095208368) ( 1.090327919) ( 1.094065572) ( 1.409826445) ( 1.479327288) + + 7-13 2.664985629 8-11 2.342894155 9-12 2.315228422 10-11 2.608804037 10-14 1.855867765 + ( 1.410249657) ( 1.239806190) ( 1.225166115) ( 1.380519639) ( 0.982082924) + + 12-13 2.658932234 + ( 1.407046339) + + Bond angles + + 1- 3- 4 119.64451863 1- 3-17 119.96381024 1- 6- 7 117.88885338 1- 6-11 115.69114560 + + 2- 4- 3 119.90168657 2- 4-18 119.73228234 2- 7- 6 120.85757215 2- 7-13 116.05787199 + + 3- 1- 6 121.48323010 3- 1-15 121.06954866 3- 4-18 120.36547636 4- 2- 7 120.21944716 + + 4- 2-16 121.40685804 4- 3-17 120.39159093 5-12- 9 127.56255339 5-12-13 109.68655037 + + 6- 1-15 117.44684229 6- 7-13 122.97947039 6-11- 8 124.15338719 6-11-10 115.55933274 + + 7- 2-16 118.37331192 7- 6-11 126.41643369 7-13-12 120.62066739 8-11-10 120.28331091 + + 9-12-13 122.74864842 11-10-14 108.62692066 12- 5-19 108.91946462 12- 5-20 109.63412858 + + 12- 5-21 110.59806948 19- 5-20 109.86319815 19- 5-21 107.56581746 20- 5-21 110.22428337 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.05128868 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540666. AND WROTE 28874160. INTEGRALS IN 86 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.61 SEC + SORT2 READ 28874160. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.36 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98812 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14644152 2141.066993 -0.24340 0.51615 -0.87373 0 start + 2 0.000D+00 0.139D-03 -648.14660720 2141.079316 -0.24264 0.52164 -0.87421 1 diag + 3 0.274D-03 0.182D-04 -648.14660666 2141.058860 -0.24693 0.51977 -0.87475 2 diag + 4 0.546D-04 0.291D-04 -648.14660944 2141.073415 -0.24311 0.51870 -0.87377 3 diag + 5 0.343D-04 0.574D-05 -648.14660952 2141.072799 -0.24439 0.52078 -0.87462 4 diag + 6 0.870D-05 0.268D-05 -648.14660955 2141.072979 -0.24371 0.51986 -0.87404 5 diag + 7 0.380D-05 0.849D-06 -648.14660955 2141.072434 -0.24395 0.52005 -0.87430 6 diag + 8 0.121D-05 0.288D-06 -648.14660955 2141.072588 -0.24391 0.52003 -0.87421 7 orth + 9 0.410D-06 0.162D-06 -648.14660955 2141.072526 -0.24391 0.51996 -0.87429 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146609554420 + Nuclear energy 778.05128868 + One-electron energy -2427.41248710 + Two-electron energy 1070.53626282 + SCF exchange energy -82.22298836 Factor= 0.2000 + Density functional -69.32167395 B88=-82.67584262 DIRAC=-74.58427350 LYP= -3.26370854 VWN5= -6.23537613 + Virial quotient -1.00514173 + !RKS STATE 1.1 Dipole moment -0.24390802 0.51996260 -0.87428852 + Dipole moment /Debye -0.61991175 1.32152655 -2.22207421 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198010 -19.195295 -19.147700 -19.147224 -10.337758 -10.333440 -10.272328 -10.222207 -10.210155 -10.206176 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204256 -10.201793 -10.195015 -1.119579 -1.110153 -1.036111 -1.026732 -0.878558 -0.788424 -0.782373 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747750 -0.680105 -0.643571 -0.610107 -0.587922 -0.528604 -0.506414 -0.495140 -0.482744 -0.469718 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467528 -0.456467 -0.450121 -0.446677 -0.414748 -0.405408 -0.400280 -0.389890 -0.379789 -0.365628 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360416 -0.321712 -0.309810 -0.285027 -0.281034 -0.269984 -0.257428 -0.061093 -0.016415 + + HOMO 47.1 -0.257428 = -7.0050eV + LUMO 48.1 -0.061093 = -1.6624eV + LUMO-HOMO 0.196335 = 5.3425eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.60 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 902.36 23.34 23.10 19.85 21.39 23.19 23.96 21.66 22.98 22.73 23.37 + REAL TIME * 1079.03 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 902.3 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14660955 + C 2.0928836241 -0.1651097056 0.3326150972 + C 0.7756972443 2.1092096720 -0.5917486999 + C 2.8251980918 0.9807858884 0.0326884408 + C 2.1634345602 2.1230223751 -0.4367365150 + C -3.6555406515 0.9367910053 -0.0207633436 + C 0.6919593887 -0.2058440799 0.1760491745 + C 0.0458187756 0.9591287883 -0.2854171086 + O 0.6546247572 -2.4887716492 0.9321697770 + O -1.9242072246 1.1610107430 1.6912269876 + O -1.3162344662 -1.5509749326 0.2954440226 + C 0.0469990391 -1.4956190886 0.5060731141 + C -2.2637690477 1.0483416208 0.5194610358 + O -1.3397697955 1.0182854129 -0.5412469377 + H -1.6379054319 -2.4416967613 0.5555003316 + H 2.5815697542 -1.0628333591 0.6928488681 + H 0.2391413357 2.9787330738 -0.9525253976 + H 3.9020343107 0.9845987086 0.1614905727 + H 2.7228488649 3.0212829540 -0.6768536272 + H -3.7886709574 -0.0592758810 -0.4562038665 + H -4.3744725193 1.0880204231 0.7848926647 + H -3.8194596526 1.6695947919 -0.8164445906 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000055180 0.000024728 0.000041143 + 2 -0.000030871 0.000014320 -0.000029537 + 3 -0.000009552 -0.000063754 -0.000067591 + 4 -0.000000292 -0.000013462 -0.000067662 + 5 -0.000029654 0.000080917 0.000012920 + 6 -0.000086708 0.000010841 -0.000033136 + 7 0.000088781 0.000109315 0.000461270 + 8 -0.000052960 0.000080516 0.000021297 + 9 0.000022124 0.000072942 0.000032276 + 10 -0.000080001 -0.000057076 0.000134511 + 11 0.000176148 -0.000121131 -0.000177083 + 12 -0.000091510 -0.000122871 -0.000054118 + 13 -0.000049579 -0.000084608 -0.000191492 + 14 -0.000001869 0.000068408 -0.000070921 + 15 0.000001707 -0.000003760 -0.000020944 + 16 0.000008285 -0.000044632 -0.000017603 + 17 -0.000004953 0.000012614 0.000041183 + 18 0.000018124 -0.000004033 0.000029340 + 19 -0.000018837 0.000044048 -0.000077352 + 20 -0.000032053 -0.000087097 -0.000005059 + 21 0.000118491 0.000083775 0.000038558 + + Nuclear force contribution to virial = -0.000010717 + Reading points 1 to 16 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 16 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14659874 -648.14660955 0.00000000 + GX1 / ANGSTROM 2.09491584 2.09288362 2.09217502 0.00010428 -0.00000000 + GY1 / ANGSTROM -0.16388640 -0.16510971 -0.16523800 0.00004673 -0.00000000 + GZ1 / ANGSTROM 0.33495399 0.33261510 0.33235113 0.00007775 0.00000000 + GX2 / ANGSTROM 0.77228214 0.77569724 0.77664360 -0.00005834 0.00000000 + GY2 / ANGSTROM 2.10735666 2.10920967 2.10987446 0.00002706 0.00000000 + GZ2 / ANGSTROM -0.58967114 -0.59174870 -0.59235714 -0.00005582 0.00000000 + GX3 / ANGSTROM 2.82455624 2.82519809 2.82520412 -0.00001805 0.01282302 + GY3 / ANGSTROM 0.98303030 0.98078589 0.98054268 -0.00012048 0.02555637 + GZ3 / ANGSTROM 0.03289416 0.03268844 0.03361284 -0.00012773 0.03537872 + GX4 / ANGSTROM 2.16030789 2.16343456 2.16418483 -0.00000055 0.04461411 + GY4 / ANGSTROM 2.12353039 2.12302238 2.12324827 -0.00002544 0.04852908 + GZ4 / ANGSTROM -0.43738592 -0.43673652 -0.43572002 -0.00012786 0.05740798 + GX5 / ANGSTROM -3.65812373 -3.65554065 -3.65508531 -0.00005604 0.07009300 + GY5 / ANGSTROM 0.94578332 0.93679101 0.93454861 0.00015291 0.07663493 + GZ5 / ANGSTROM -0.02160103 -0.02076334 -0.01961580 0.00002442 0.09787515 + GX6 / ANGSTROM 0.69377041 0.69195939 0.69137663 -0.00016385 0.11242486 + GY6 / ANGSTROM -0.20745564 -0.20584408 -0.20526311 0.00002049 0.17905325 + GZ6 / ANGSTROM 0.17953468 0.17604917 0.17493503 -0.00006262 0.20052852 + GX7 / ANGSTROM 0.04503235 0.04581878 0.04598593 0.00016777 0.21737518 + GY7 / ANGSTROM 0.95675626 0.95912879 0.95989013 0.00020658 0.26124395 + GZ7 / ANGSTROM -0.27967154 -0.28541711 -0.28725961 0.00087167 0.26695888 + GX8 / ANGSTROM 0.66206440 0.65462476 0.65247614 -0.00010008 0.27180375 + GY8 / ANGSTROM -2.49166335 -2.48877165 -2.48780838 0.00015215 0.30694151 + GZ8 / ANGSTROM 0.93209883 0.93216978 0.93224140 0.00004025 0.31998684 + GX9 / ANGSTROM -1.92703829 -1.92420722 -1.92208607 0.00004181 0.33923999 + GY9 / ANGSTROM 1.14701259 1.16101074 1.16385983 0.00013784 0.35135962 + GZ9 / ANGSTROM 1.69315040 1.69122699 1.68972129 0.00006099 0.36896274 + GX10 / ANGSTROM -1.31040380 -1.31623447 -1.31752607 -0.00015118 0.42489518 + GY10 / ANGSTROM -1.55815477 -1.55097493 -1.54969312 -0.00010786 0.45392859 + GZ10 / ANGSTROM 0.29302659 0.29544402 0.29371530 0.00025419 0.51818126 + GX11 / ANGSTROM 0.05247306 0.04699904 0.04554919 0.00033287 0.57435606 + GY11 / ANGSTROM -1.49978821 -1.49561909 -1.49454117 -0.00022890 0.72854494 + GZ11 / ANGSTROM 0.50630940 0.50607311 0.50532362 -0.00033464 0.85043282 + GX12 / ANGSTROM -2.26602375 -2.26376905 -2.26278110 -0.00017293 1.06968657 + GY12 / ANGSTROM 1.04376288 1.04834162 1.04926354 -0.00023219 1.15926910 + GZ12 / ANGSTROM 0.52035442 0.51946104 0.51848942 -0.00010227 1.31352364 + GX13 / ANGSTROM -1.34070405 -1.33976980 -1.33945190 -0.00009369 1.65294089 + GY13 / ANGSTROM 1.01360476 1.01828541 1.01950626 -0.00015989 2.10448876 + GZ13 / ANGSTROM -0.53911094 -0.54124694 -0.54313767 -0.00036187 2.13329296 + GX14 / ANGSTROM -1.63097860 -1.63790543 -1.63929680 -0.00000353 2.18124233 + GY14 / ANGSTROM -2.45014688 -2.44169676 -2.44030617 0.00012927 2.36628508 + GZ14 / ANGSTROM 0.54907074 0.55550033 0.55433468 -0.00013402 3.08111355 + GX15 / ANGSTROM 2.58584905 2.58156975 2.58024447 0.00000323 3.22899431 + GY15 / ANGSTROM -1.06076356 -1.06283336 -1.06333963 -0.00000711 3.71187366 + GZ15 / ANGSTROM 0.69414483 0.69284887 0.69253744 -0.00003958 3.86971089 + GX16 / ANGSTROM 0.23365482 0.23914134 0.24078978 0.00001566 4.15145437 + GY16 / ANGSTROM 2.97439842 2.97873307 2.97988119 -0.00008434 4.49403782 + GZ16 / ANGSTROM -0.95293949 -0.95252540 -0.95311242 -0.00003326 4.80470980 + GX17 / ANGSTROM 3.90157577 3.90203431 3.90196979 -0.00000936 4.98359932 + GY17 / ANGSTROM 0.98900678 0.98459871 0.98372727 0.00002384 5.11533348 + GZ17 / ANGSTROM 0.15996864 0.16149057 0.16305280 0.00007782 5.59270244 + GX18 / ANGSTROM 2.71827746 2.72284886 2.72399817 0.00003425 5.61360238 + GY18 / ANGSTROM 3.02179562 3.02128295 3.02157913 -0.00000762 6.32858119 + GZ18 / ANGSTROM -0.68076938 -0.67685363 -0.67467294 0.00005544 6.55505899 + GX19 / ANGSTROM -3.80624977 -3.78867096 -3.78753810 -0.00003560 7.03065490 + GY19 / ANGSTROM -0.05418165 -0.05927588 -0.06316159 0.00008324 7.11864381 + GZ19 / ANGSTROM -0.44532310 -0.45620387 -0.45152295 -0.00014617 7.25602090 + GX20 / ANGSTROM -4.37680517 -4.37447252 -4.37269686 -0.00006057 7.40503594 + GY20 / ANGSTROM 1.11756283 1.08802042 1.08754242 -0.00016459 7.51056604 + GZ20 / ANGSTROM 0.78129867 0.78489266 0.78689480 -0.00000956 8.48205805 + GX21 / ANGSTROM -3.80625228 -3.81945965 -3.82195546 0.00022392 8.66523345 + GY21 / ANGSTROM 1.67111964 1.66959479 1.66456739 0.00015831 9.01365943 + GZ21 / ANGSTROM -0.82781280 -0.81644459 -0.81729120 0.00007286 11.15732271 + Convergence: 0.00000000 (line search) 0.02351288 0.00072039 (total) + + Geometry written to block 17 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 17 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953637801 -0.312254561 0.628052624 + 2 C 6.00 1.467643707 3.987084899 -1.119392771 + 3 C 6.00 5.338862058 1.852957117 0.063519053 + 4 C 6.00 4.089716624 4.012357730 -0.823391514 + 5 C 6.00 -6.907110216 1.766040922 -0.037068487 + 6 C 6.00 1.306512490 -0.387891067 0.330579295 + 7 C 6.00 0.086900808 1.813929465 -0.542841996 + 8 O 8.00 1.233001218 -4.701276499 1.761680935 + 9 O 8.00 -3.632216277 2.199376338 3.193110474 + 10 O 8.00 -2.489763450 -2.928495590 0.555041484 + 11 C 6.00 0.086075495 -2.824273507 0.954923259 + 12 C 6.00 -4.276036571 1.982820726 0.979803008 + 13 O 8.00 -2.531197260 1.926587612 -1.026381448 + 14 H 1.00 -3.097822004 -4.611510338 1.047540729 + 15 H 1.00 4.875955396 -2.009420679 1.308706095 + 16 H 1.00 0.455026746 5.631159354 -1.801121455 + 17 H 1.00 7.373654269 1.858975132 0.308125136 + 18 H 1.00 5.147610529 5.709957042 -1.274947080 + 19 H 1.00 -7.157409723 -0.119358099 -0.853254726 + 20 H 1.00 -8.263199518 2.055157322 1.487015675 + 21 H 1.00 -7.222449104 3.145576499 -1.544456532 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631669814 1- 6 2.664860911 1-15 2.048006769 2- 4 2.638848583 2- 7 2.638459075 + ( 1.392619687) ( 1.410183659) ( 1.083758506) ( 1.396418528) ( 1.396212410) + + 2-16 2.047712851 3- 4 2.647637754 3-17 2.049450583 4-18 2.050581715 5-12 2.829058084 + ( 1.083602971) ( 1.401069557) ( 1.084522539) ( 1.085121109) ( 1.497073061) + + 5-19 2.069671300 5-20 2.060436609 5-21 2.067553081 6- 7 2.664269329 6-11 2.795573509 + ( 1.095222882) ( 1.090336094) ( 1.094101969) ( 1.409870608) ( 1.479353787) + + 7-13 2.664758854 8-11 2.342954714 9-12 2.315195638 10-11 2.608776331 10-14 1.856025149 + ( 1.410129653) ( 1.239838237) ( 1.225148766) ( 1.380504978) ( 0.982166208) + + 12-13 2.659398891 + ( 1.407293283) + + Bond angles + + 1- 3- 4 119.64030345 1- 3-17 119.96132910 1- 6- 7 117.89532696 1- 6-11 115.68739986 + + 2- 4- 3 119.90483458 2- 4-18 119.72564685 2- 7- 6 120.84803499 2- 7-13 116.08332340 + + 3- 1- 6 121.48464485 3- 1-15 121.06786048 3- 4-18 120.36899747 4- 2- 7 120.22282801 + + 4- 2-16 121.40084260 4- 3-17 120.39826184 5-12- 9 127.54691136 5-12-13 109.71950272 + + 6- 1-15 117.44716703 6- 7-13 122.96835819 6-11- 8 124.15188789 6-11-10 115.57123504 + + 7- 2-16 118.37602702 7- 6-11 126.41389479 7-13-12 120.57205429 8-11-10 120.27266713 + + 9-12-13 122.73143909 11-10-14 108.60424853 12- 5-19 108.90642873 12- 5-20 109.60124651 + + 12- 5-21 110.65696275 19- 5-20 109.87262806 19- 5-21 107.56978407 20- 5-21 110.19885979 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.10638406 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540714. AND WROTE 28880276. INTEGRALS IN 86 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 2.02 SEC + SORT2 READ 28880276. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.81 SEC, REAL TIME: 1.36 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99176 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14665134 2141.182223 -0.24443 0.51663 -0.87162 0 start + 2 0.000D+00 0.336D-04 -648.14666072 2141.179796 -0.24444 0.51836 -0.87250 1 diag + 3 0.630D-04 0.406D-05 -648.14666071 2141.180752 -0.24472 0.51730 -0.87180 2 diag + 4 0.122D-04 0.587D-05 -648.14666083 2141.181459 -0.24432 0.51756 -0.87213 3 diag + 5 0.738D-05 0.132D-05 -648.14666084 2141.180269 -0.24461 0.51801 -0.87226 4 diag + 6 0.201D-05 0.707D-06 -648.14666084 2141.180630 -0.24444 0.51776 -0.87216 5 diag + 7 0.945D-06 0.184D-06 -648.14666084 2141.180607 -0.24456 0.51789 -0.87226 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146660836477 + Nuclear energy 778.10638406 + One-electron energy -2427.52177217 + Two-electron energy 1070.59030344 + SCF exchange energy -82.22277433 Factor= 0.2000 + Density functional -69.32157616 B88=-82.67572266 DIRAC=-74.58414895 LYP= -3.26370565 VWN5= -6.23538079 + Virial quotient -1.00514278 + !RKS STATE 1.1 Dipole moment -0.24455632 0.51789187 -0.87226484 + Dipole moment /Debye -0.62155944 1.31626361 -2.21693088 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198078 -19.195295 -19.147773 -19.147218 -10.337778 -10.333469 -10.272328 -10.222195 -10.210154 -10.206147 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204265 -10.201778 -10.195070 -1.119623 -1.110179 -1.036156 -1.026734 -0.878532 -0.788406 -0.782344 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747761 -0.680094 -0.643550 -0.610085 -0.587924 -0.528600 -0.506442 -0.495202 -0.482753 -0.469742 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467551 -0.456478 -0.450129 -0.446660 -0.414748 -0.405438 -0.400296 -0.389923 -0.379776 -0.365661 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360427 -0.321735 -0.309836 -0.285039 -0.281072 -0.269981 -0.257418 -0.061100 -0.016423 + + HOMO 47.1 -0.257418 = -7.0047eV + LUMO 48.1 -0.061100 = -1.6626eV + LUMO-HOMO 0.196318 = 5.3421eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.64 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 959.41 20.67 23.34 23.10 19.85 21.39 23.19 23.96 21.66 22.98 22.73 + REAL TIME * 1259.86 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 959.3 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14666084 + C 2.0921750168 -0.1652379972 0.3323511346 + C 0.7766436006 2.1098744591 -0.5923571421 + C 2.8252041233 0.9805426755 0.0336128352 + C 2.1641848286 2.1232482653 -0.4357200231 + C -3.6550853064 0.9345486058 -0.0196157984 + C 0.6913766328 -0.2052631120 0.1749350287 + C 0.0459859268 0.9598901316 -0.2872596122 + O 0.6524761431 -2.4878083765 0.9322414004 + O -1.9220860720 1.1638598320 1.6897212886 + O -1.3175260737 -1.5496931228 0.2937153034 + C 0.0455491900 -1.4945411720 0.5053236250 + C -2.2627810984 1.0492635377 0.5184894214 + O -1.3394519014 1.0195062552 -0.5431376701 + H -1.6392968022 -2.4403061699 0.5543346792 + H 2.5802444674 -1.0633396269 0.6925374390 + H 0.2407897836 2.9798811904 -0.9531124245 + H 3.9019697860 0.9837272717 0.1630527993 + H 2.7239981729 3.0215791310 -0.6746729376 + H -3.7875381007 -0.0631615859 -0.4515229545 + H -4.3726968581 1.0875424155 0.7868948047 + H -3.8219554588 1.6645673923 -0.8172911970 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000006640 0.000012299 0.000021275 + 2 0.000046001 0.000022984 -0.000015795 + 3 0.000016339 -0.000030740 -0.000042010 + 4 -0.000025469 -0.000002145 -0.000040124 + 5 0.000010635 -0.000006525 0.000066402 + 6 -0.000037343 0.000027730 -0.000014251 + 7 -0.000041136 0.000056465 0.000361207 + 8 -0.000036738 0.000042503 0.000010180 + 9 -0.000001852 0.000083978 -0.000069589 + 10 -0.000052540 0.000012635 0.000075956 + 11 0.000083360 -0.000079701 -0.000109367 + 12 -0.000022678 -0.000089369 0.000118537 + 13 0.000039909 -0.000061670 -0.000270967 + 14 0.000001845 0.000007779 -0.000040576 + 15 0.000007807 -0.000021492 -0.000027932 + 16 0.000014627 -0.000022457 -0.000033364 + 17 -0.000000375 -0.000002728 0.000027785 + 18 0.000001398 0.000005076 0.000044031 + 19 -0.000007742 0.000060232 -0.000083015 + 20 0.000040935 -0.000048670 0.000020019 + 21 -0.000043622 0.000033818 0.000001598 + + Nuclear force contribution to virial = 0.000022777 + Reading points 1 to 17 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 17 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14660955 -648.14666084 0.00000000 + GX1 / ANGSTROM 2.09288362 2.09217502 2.09208316 0.00001255 -0.00000000 + GY1 / ANGSTROM -0.16510971 -0.16523800 -0.16499270 0.00002324 -0.00000000 + GZ1 / ANGSTROM 0.33261510 0.33235113 0.33254402 0.00004020 -0.00000000 + GX2 / ANGSTROM 0.77569724 0.77664360 0.77679654 0.00008693 -0.00000000 + GY2 / ANGSTROM 2.10920967 2.10987446 2.11032327 0.00004343 0.00000000 + GZ2 / ANGSTROM -0.59174870 -0.59235714 -0.59191474 -0.00002985 0.00000000 + GX3 / ANGSTROM 2.82519809 2.82520412 2.82521579 0.00003088 0.01281282 + GY3 / ANGSTROM 0.98078589 0.98054268 0.98083776 -0.00005809 0.02554591 + GZ3 / ANGSTROM 0.03268844 0.03361284 0.03419427 -0.00007939 0.03537161 + GX4 / ANGSTROM 2.16343456 2.16418483 2.16433081 -0.00004813 0.04460256 + GY4 / ANGSTROM 2.12302238 2.12324827 2.12357138 -0.00000405 0.04855502 + GZ4 / ANGSTROM -0.43673652 -0.43572002 -0.43523670 -0.00007582 0.05740012 + GX5 / ANGSTROM -3.65554065 -3.65508531 -3.65526825 0.00002010 0.07004928 + GY5 / ANGSTROM 0.93679101 0.93454861 0.93469392 -0.00001233 0.07663805 + GZ5 / ANGSTROM -0.02076334 -0.01961580 -0.01897400 0.00012548 0.09783825 + GX6 / ANGSTROM 0.69195939 0.69137663 0.69134626 -0.00007057 0.11243570 + GY6 / ANGSTROM -0.20584408 -0.20526311 -0.20497602 0.00005240 0.17905096 + GZ6 / ANGSTROM 0.17604917 0.17493503 0.17483314 -0.00002693 0.20051867 + GX7 / ANGSTROM 0.04581878 0.04598593 0.04600803 -0.00007774 0.21737221 + GY7 / ANGSTROM 0.95912879 0.95989013 0.96032882 0.00010670 0.26100019 + GZ7 / ANGSTROM -0.28541711 -0.28725961 -0.28708205 0.00068258 0.26694908 + GX8 / ANGSTROM 0.65462476 0.65247614 0.65224803 -0.00006942 0.27176636 + GY8 / ANGSTROM -2.48877165 -2.48780838 -2.48752567 0.00008032 0.30692354 + GZ8 / ANGSTROM 0.93216978 0.93224140 0.93212261 0.00001924 0.31998373 + GX9 / ANGSTROM -1.92420722 -1.92208607 -1.92163945 -0.00000350 0.33918294 + GY9 / ANGSTROM 1.16101074 1.16385983 1.16181454 0.00015869 0.35135256 + GZ9 / ANGSTROM 1.69122699 1.68972129 1.68990922 -0.00013150 0.36893733 + GX10 / ANGSTROM -1.31623447 -1.31752607 -1.31727068 -0.00009929 0.42482771 + GY10 / ANGSTROM -1.55097493 -1.54969312 -1.55021316 0.00002388 0.45375769 + GZ10 / ANGSTROM 0.29544402 0.29371530 0.29107014 0.00014354 0.51822920 + GX11 / ANGSTROM 0.04699904 0.04554919 0.04547185 0.00015753 0.57432933 + GY11 / ANGSTROM -1.49561909 -1.49454117 -1.49442634 -0.00015061 0.72841439 + GZ11 / ANGSTROM 0.50607311 0.50532362 0.50453375 -0.00020667 0.85028367 + GX12 / ANGSTROM -2.26376905 -2.26278110 -2.26268214 -0.00004286 1.06944627 + GY12 / ANGSTROM 1.04834162 1.04926354 1.04870330 -0.00016888 1.15911414 + GZ12 / ANGSTROM 0.51946104 0.51848942 0.51859384 0.00022400 1.31335736 + GX13 / ANGSTROM -1.33976980 -1.33945190 -1.33937649 0.00007542 1.65251129 + GY13 / ANGSTROM 1.01828541 1.01950626 1.02006020 -0.00011654 2.10439677 + GZ13 / ANGSTROM -0.54124694 -0.54313767 -0.54331925 -0.00051205 2.13320301 + GX14 / ANGSTROM -1.63790543 -1.63929680 -1.63884611 0.00000349 2.18114785 + GY14 / ANGSTROM -2.44169676 -2.44030617 -2.44101125 0.00001470 2.36583436 + GZ14 / ANGSTROM 0.55550033 0.55433468 0.55149122 -0.00007668 3.08112816 + GX15 / ANGSTROM 2.58156975 2.58024447 2.58007907 0.00001475 3.22900055 + GY15 / ANGSTROM -1.06283336 -1.06333963 -1.06325392 -0.00004061 3.71138860 + GZ15 / ANGSTROM 0.69284887 0.69253744 0.69243609 -0.00005278 3.86929350 + GX16 / ANGSTROM 0.23914134 0.24078978 0.24104138 0.00002764 4.15166148 + GY16 / ANGSTROM 2.97873307 2.97988119 2.98044730 -0.00004244 4.49367633 + GZ16 / ANGSTROM -0.95252540 -0.95311242 -0.95262411 -0.00006305 4.80432534 + GX17 / ANGSTROM 3.90203431 3.90196979 3.90199899 -0.00000071 4.98272758 + GY17 / ANGSTROM 0.98459871 0.98372727 0.98384164 -0.00000516 5.11555411 + GZ17 / ANGSTROM 0.16149057 0.16305280 0.16348998 0.00005251 5.59238409 + GX18 / ANGSTROM 2.72284886 2.72399817 2.72424609 0.00000264 5.61310627 + GY18 / ANGSTROM 3.02128295 3.02157913 3.02172666 0.00000959 6.32797238 + GZ18 / ANGSTROM -0.67685363 -0.67467294 -0.67463463 0.00008321 6.55474734 + GX19 / ANGSTROM -3.78867096 -3.78753810 -3.79088739 -0.00001463 7.03071361 + GY19 / ANGSTROM -0.05927588 -0.06316159 -0.06639167 0.00011382 7.11773610 + GZ19 / ANGSTROM -0.45620387 -0.45152295 -0.44240150 -0.00015688 7.25560296 + GX20 / ANGSTROM -4.37447252 -4.37269686 -4.37291729 0.00007736 7.40451847 + GY20 / ANGSTROM 1.08802042 1.08754242 1.09630766 -0.00009197 7.50796158 + GZ20 / ANGSTROM 0.78489266 0.78689480 0.78597064 0.00003783 8.48119514 + GX21 / ANGSTROM -3.81945965 -3.82195546 -3.81979819 -0.00008243 8.66376086 + GY21 / ANGSTROM 1.66959479 1.66456739 1.65881428 0.00006391 9.01255654 + GZ21 / ANGSTROM -0.81644459 -0.81729120 -0.82248193 0.00000302 11.15638597 + Convergence: 0.00000000 (line search) 0.03118552 0.00057202 (total) + + Geometry written to block 18 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 18 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953464220 -0.311791020 0.628417121 + 2 C 6.00 1.467932712 3.987933038 -1.118556748 + 3 C 6.00 5.338884102 1.853514739 0.064617804 + 4 C 6.00 4.089992495 4.012968327 -0.822478164 + 5 C 6.00 -6.907455938 1.766315520 -0.035855669 + 6 C 6.00 1.306455094 -0.387348539 0.330386747 + 7 C 6.00 0.086942583 1.814758462 -0.542506456 + 8 O 8.00 1.232570156 -4.700742253 1.761456449 + 9 O 8.00 -3.631372281 2.195511301 3.193465605 + 10 O 8.00 -2.489280823 -2.929478316 0.550042857 + 11 C 6.00 0.085929336 -2.824056513 0.953430616 + 12 C 6.00 -4.275849572 1.981762031 0.980000334 + 13 O 8.00 -2.531054746 1.927634413 -1.026724575 + 14 H 1.00 -3.096970328 -4.612842753 1.042167370 + 15 H 1.00 4.875642835 -2.009258724 1.308514582 + 16 H 1.00 0.455502189 5.632229150 -1.800198676 + 17 H 1.00 7.373709447 1.859191262 0.308951286 + 18 H 1.00 5.148079020 5.710235829 -1.274874698 + 19 H 1.00 -7.163738955 -0.125462072 -0.836017676 + 20 H 1.00 -8.263616076 2.071721241 1.485269252 + 21 H 1.00 -7.218372453 3.134704695 -1.554265598 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631692792 1- 6 2.664805501 1-15 2.048009414 2- 4 2.638841942 2- 7 2.638494914 + ( 1.392631846) ( 1.410154337) ( 1.083759906) ( 1.396415014) ( 1.396231375) + + 2-16 2.047769759 3- 4 2.647623331 3-17 2.049449989 4-18 2.050591792 5-12 2.829086899 + ( 1.083633086) ( 1.401061925) ( 1.084522225) ( 1.085126441) ( 1.497088309) + + 5-19 2.069966831 5-20 2.060646501 5-21 2.067541227 6- 7 2.664287625 6-11 2.795605935 + ( 1.095379270) ( 1.090447164) ( 1.094095696) ( 1.409880289) ( 1.479370946) + + 7-13 2.664792334 8-11 2.342998139 9-12 2.315268502 10-11 2.608743530 10-14 1.856122006 + ( 1.410147370) ( 1.239861216) ( 1.225187324) ( 1.380487620) ( 0.982217463) + + 12-13 2.659733755 + ( 1.407470485) + + Bond angles + + 1- 3- 4 119.63904663 1- 3-17 119.96152098 1- 6- 7 117.89645438 1- 6-11 115.68735448 + + 2- 4- 3 119.90465371 2- 4-18 119.72307742 2- 7- 6 120.84504525 2- 7-13 116.08153510 + + 3- 1- 6 121.48600048 3- 1-15 121.06765801 3- 4-18 120.37184218 4- 2- 7 120.22453459 + + 4- 2-16 121.39883900 4- 3-17 120.39925703 5-12- 9 127.53505238 5-12-13 109.73959476 + + 6- 1-15 117.44596903 6- 7-13 122.97212307 6-11- 8 124.14886866 6-11-10 115.57782866 + + 7- 2-16 118.37630280 7- 6-11 126.41276108 7-13-12 120.54727007 8-11-10 120.26885078 + + 9-12-13 122.72329156 11-10-14 108.59284465 12- 5-19 108.87894909 12- 5-20 109.62336096 + + 12- 5-21 110.68237743 19- 5-20 109.83525042 19- 5-21 107.59952767 20- 5-21 110.18554996 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 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-0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.10738687 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540510. AND WROTE 28880250. INTEGRALS IN 86 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 2.23 SEC + SORT2 READ 28880250. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.85 SEC, REAL TIME: 1.41 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99160 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14664524 2141.184554 -0.24507 0.51793 -0.87181 0 start + 2 0.000D+00 0.433D-04 -648.14666220 2141.181174 -0.24486 0.51750 -0.87184 1 diag + 3 0.762D-04 0.417D-05 -648.14666234 2141.184012 -0.24534 0.51844 -0.87185 2 diag + 4 0.108D-04 0.312D-05 -648.14666237 2141.183456 -0.24483 0.51757 -0.87177 3 diag + 5 0.440D-05 0.137D-05 -648.14666238 2141.182119 -0.24507 0.51778 -0.87181 4 diag + 6 0.168D-05 0.428D-06 -648.14666238 2141.182727 -0.24501 0.51780 -0.87180 5 diag + 7 0.533D-06 0.118D-06 -648.14666238 2141.182701 -0.24504 0.51777 -0.87184 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146662375602 + Nuclear energy 778.10738687 + One-electron energy -2427.52404527 + Two-electron energy 1070.59135042 + SCF exchange energy -82.22245097 Factor= 0.2000 + Density functional -69.32135440 B88=-82.67545786 DIRAC=-74.58387475 LYP= -3.26369816 VWN5= -6.23536448 + Virial quotient -1.00514438 + !RKS STATE 1.1 Dipole moment -0.24504235 0.51777013 -0.87183804 + Dipole moment /Debye -0.62279474 1.31595420 -2.21584613 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198087 -19.195327 -19.147785 -19.147224 -10.337779 -10.333492 -10.272308 -10.222203 -10.210136 -10.206160 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204253 -10.201783 -10.195112 -1.119624 -1.110161 -1.036145 -1.026724 -0.878524 -0.788392 -0.782322 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747756 -0.680082 -0.643522 -0.610076 -0.587911 -0.528594 -0.506441 -0.495204 -0.482745 -0.469738 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467558 -0.456487 -0.450126 -0.446657 -0.414681 -0.405444 -0.400321 -0.389921 -0.379780 -0.365664 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360443 -0.321732 -0.309855 -0.285040 -0.281076 -0.269973 -0.257416 -0.061099 -0.016453 + + HOMO 47.1 -0.257416 = -7.0046eV + LUMO 48.1 -0.061099 = -1.6626eV + LUMO-HOMO 0.196316 = 5.3420eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.64 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1014.87 20.96 20.67 23.34 23.10 19.85 21.39 23.19 23.96 21.66 22.98 + REAL TIME * 1323.48 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1014.8 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14666238 + C 2.0920831618 -0.1649927020 0.3325440181 + C 0.7767965356 2.1103232745 -0.5919147381 + C 2.8252157880 0.9808377563 0.0341942693 + C 2.1643308131 2.1235713790 -0.4352366992 + C -3.6552682544 0.9346939172 -0.0189740030 + C 0.6913462603 -0.2049760186 0.1748331366 + C 0.0460080335 0.9603288178 -0.2870820524 + O 0.6522480349 -2.4875256654 0.9321226076 + O -1.9216394482 1.1618145425 1.6899092156 + O -1.3172706785 -1.5502131591 0.2910701438 + C 0.0454718462 -1.4944263439 0.5045337523 + C -2.2626821428 1.0487033007 0.5185938414 + O -1.3393764863 1.0200601984 -0.5433192452 + H -1.6388461146 -2.4410112538 0.5514912203 + H 2.5800790677 -1.0632539239 0.6924360945 + H 0.2410413770 2.9804473020 -0.9526241109 + H 3.9019989851 0.9838416428 0.1634899790 + H 2.7242460876 3.0217266590 -0.6746346347 + H -3.7908873863 -0.0663916692 -0.4424015006 + H -4.3729172915 1.0963076643 0.7859706371 + H -3.8197981882 1.6588142813 -0.8224819314 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000015978 0.000010219 0.000010978 + 2 0.000078147 0.000022370 -0.000023433 + 3 0.000016778 -0.000014596 -0.000004506 + 4 -0.000026354 -0.000006866 -0.000028584 + 5 0.000068797 0.000028485 0.000082251 + 6 0.000003867 0.000023557 -0.000016209 + 7 -0.000074006 0.000065223 0.000405720 + 8 -0.000027574 0.000017193 0.000009273 + 9 -0.000009240 0.000086404 -0.000021917 + 10 -0.000028156 0.000040749 0.000037591 + 11 0.000040160 -0.000052685 -0.000099810 + 12 -0.000030934 -0.000178005 0.000116739 + 13 0.000192856 -0.000037832 -0.000461414 + 14 -0.000001503 -0.000028238 -0.000020170 + 15 0.000004271 -0.000025938 -0.000035338 + 16 -0.000000613 -0.000011829 -0.000025087 + 17 0.000000674 -0.000006464 0.000017082 + 18 0.000002716 0.000003321 0.000016080 + 19 -0.000063053 -0.000016118 -0.000027426 + 20 -0.000034870 0.000002005 0.000033098 + 21 -0.000095986 0.000079046 0.000035080 + + Nuclear force contribution to virial = 0.001299258 + Reading points 1 to 18 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 18 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14666084 -648.14666238 0.00000000 + GX1 / ANGSTROM 2.09217502 2.09208316 2.09184609 -0.00003019 -0.00000000 + GY1 / ANGSTROM -0.16523800 -0.16499270 -0.16495790 0.00001931 -0.00000000 + GZ1 / ANGSTROM 0.33235113 0.33254402 0.33228713 0.00002075 -0.00000000 + GX2 / ANGSTROM 0.77664360 0.77679654 0.77688534 0.00014768 0.00000000 + GY2 / ANGSTROM 2.10987446 2.11032327 2.11110694 0.00004227 0.00000000 + GZ2 / ANGSTROM -0.59235714 -0.59191474 -0.59097685 -0.00004428 0.00000000 + GX3 / ANGSTROM 2.82520412 2.82521579 2.82518544 0.00003171 0.01280549 + GY3 / ANGSTROM 0.98054268 0.98083776 0.98078954 -0.00002758 0.02554009 + GZ3 / ANGSTROM 0.03361284 0.03419427 0.03411917 -0.00000852 0.03537461 + GX4 / ANGSTROM 2.16418483 2.16433081 2.16450036 -0.00004980 0.04458959 + GY4 / ANGSTROM 2.12324827 2.12357138 2.12383478 -0.00001298 0.04855247 + GZ4 / ANGSTROM -0.43572002 -0.43523670 -0.43477585 -0.00005402 0.05739275 + GX5 / ANGSTROM -3.65508531 -3.65526825 -3.65523359 0.00013001 0.07003509 + GY5 / ANGSTROM 0.93454861 0.93469392 0.93443508 0.00005383 0.07663118 + GZ5 / ANGSTROM -0.01961580 -0.01897400 -0.01849878 0.00015543 0.09785008 + GX6 / ANGSTROM 0.69137663 0.69134626 0.69112393 0.00000731 0.11241583 + GY6 / ANGSTROM -0.20526311 -0.20497602 -0.20458131 0.00004452 0.17905358 + GZ6 / ANGSTROM 0.17493503 0.17483314 0.17459266 -0.00003063 0.20034751 + GX7 / ANGSTROM 0.04598593 0.04600803 0.04590356 -0.00013985 0.21741145 + GY7 / ANGSTROM 0.95989013 0.96032882 0.96114500 0.00012325 0.26072686 + GZ7 / ANGSTROM -0.28725961 -0.28708205 -0.28657599 0.00076670 0.26694309 + GX8 / ANGSTROM 0.65247614 0.65224803 0.65201957 -0.00005211 0.27174251 + GY8 / ANGSTROM -2.48780838 -2.48752567 -2.48712219 0.00003249 0.30686648 + GZ8 / ANGSTROM 0.93224140 0.93212261 0.93181058 0.00001752 0.31994435 + GX9 / ANGSTROM -1.92208607 -1.92163945 -1.92202327 -0.00001746 0.33911335 + GY9 / ANGSTROM 1.16385983 1.16181454 1.16102316 0.00016328 0.35116147 + GZ9 / ANGSTROM 1.68972129 1.68990922 1.69133967 -0.00004142 0.36891914 + GX10 / ANGSTROM -1.31752607 -1.31727068 -1.31712559 -0.00005321 0.42472711 + GY10 / ANGSTROM -1.54969312 -1.55021316 -1.55081414 0.00007700 0.45324546 + GZ10 / ANGSTROM 0.29371530 0.29107014 0.28832829 0.00007104 0.51814752 + GX11 / ANGSTROM 0.04554919 0.04547185 0.04527638 0.00007589 0.57431250 + GY11 / ANGSTROM -1.49454117 -1.49442634 -1.49421733 -0.00009956 0.72836245 + GZ11 / ANGSTROM 0.50532362 0.50453375 0.50364555 -0.00018861 0.85012669 + GX12 / ANGSTROM -2.26278110 -2.26268214 -2.26295011 -0.00005846 1.06910499 + GY12 / ANGSTROM 1.04926354 1.04870330 1.04895440 -0.00033638 1.15904496 + GZ12 / ANGSTROM 0.51848942 0.51859384 0.51983271 0.00022061 1.31322418 + GX13 / ANGSTROM -1.33945190 -1.33937649 -1.33956697 0.00036445 1.65211448 + GY13 / ANGSTROM 1.01950626 1.02006020 1.02159686 -0.00007149 2.10391329 + GZ13 / ANGSTROM -0.54313767 -0.54331925 -0.54204715 -0.00087195 2.13313136 + GX14 / ANGSTROM -1.63929680 -1.63884611 -1.63844137 -0.00000284 2.18101442 + GY14 / ANGSTROM -2.44030617 -2.44101125 -2.44174720 -0.00005336 2.36595664 + GZ14 / ANGSTROM 0.55433468 0.55149122 0.54875429 -0.00003812 3.08103427 + GX15 / ANGSTROM 2.58024447 2.58007907 2.57969694 0.00000807 3.22882203 + GY15 / ANGSTROM -1.06333963 -1.06325392 -1.06339775 -0.00004902 3.71079870 + GZ15 / ANGSTROM 0.69253744 0.69243609 0.69192220 -0.00006678 3.86855578 + GX16 / ANGSTROM 0.24078978 0.24104138 0.24135840 -0.00000116 4.15174062 + GY16 / ANGSTROM 2.97988119 2.98044730 2.98171931 -0.00002235 4.49141608 + GZ16 / ANGSTROM -0.95311242 -0.95262411 -0.95095413 -0.00004741 4.80396867 + GX17 / ANGSTROM 3.90196979 3.90199899 3.90206770 0.00000127 4.98258939 + GY17 / ANGSTROM 0.98372727 0.98384164 0.98327608 -0.00001222 5.11517916 + GZ17 / ANGSTROM 0.16305280 0.16348998 0.16256828 0.00003228 5.59211838 + GX18 / ANGSTROM 2.72399817 2.72424609 2.72465990 0.00000513 5.61277428 + GY18 / ANGSTROM 3.02157913 3.02172666 3.02173045 0.00000628 6.32746857 + GZ18 / ANGSTROM -0.67467294 -0.67463463 -0.67456542 0.00003039 6.55427758 + GX19 / ANGSTROM -3.78753810 -3.79088739 -3.79273635 -0.00011915 7.03004147 + GY19 / ANGSTROM -0.06316159 -0.06639167 -0.07061260 -0.00003046 7.11756847 + GZ19 / ANGSTROM -0.45152295 -0.44240150 -0.43225447 -0.00005183 7.25545107 + GX20 / ANGSTROM -4.37269686 -4.37291729 -4.37435894 -0.00006590 7.40397656 + GY20 / ANGSTROM 1.08754242 1.09630766 1.10537420 0.00000379 7.50403355 + GZ20 / ANGSTROM 0.78689480 0.78597064 0.78336486 0.00006255 8.48070841 + GX21 / ANGSTROM -3.82195546 -3.81979819 -3.81590743 -0.00018139 8.66198370 + GY21 / ANGSTROM 1.66456739 1.65881428 1.65114463 0.00014938 9.01212442 + GZ21 / ANGSTROM -0.81729120 -0.82248193 -0.82939673 0.00006629 11.15547916 + Convergence: 0.00000000 (line search) 0.03647471 0.00074223 (total) + + Geometry written to block 19 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 19 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.953016211 -0.311725250 0.627931673 + 2 C 6.00 1.468100527 3.989413946 -1.116784401 + 3 C 6.00 5.338826746 1.853423618 0.064475884 + 4 C 6.00 4.090312896 4.013466085 -0.821607290 + 5 C 6.00 -6.907390428 1.765826390 -0.034957632 + 6 C 6.00 1.306034954 -0.386602649 0.329932312 + 7 C 6.00 0.086745165 1.816300816 -0.541550143 + 8 O 8.00 1.232138426 -4.699979795 1.760866798 + 9 O 8.00 -3.632097606 2.194015804 3.196168766 + 10 O 8.00 -2.489006655 -2.930614001 0.544861512 + 11 C 6.00 0.085559961 -2.823661543 0.951752165 + 12 C 6.00 -4.276355950 1.982236546 0.982341448 + 13 O 8.00 -2.531414706 1.930538282 -1.024320658 + 14 H 1.00 -3.096205462 -4.614233483 1.036995326 + 15 H 1.00 4.874920713 -2.009530525 1.307543453 + 16 H 1.00 0.456101279 5.634632892 -1.797042865 + 17 H 1.00 7.373839303 1.858122511 0.307209526 + 18 H 1.00 5.148861008 5.710242987 -1.274743907 + 19 H 1.00 -7.167232986 -0.133438476 -0.816842572 + 20 H 1.00 -8.266340389 2.088854512 1.480345039 + 21 H 1.00 -7.211019992 3.120211149 -1.567332672 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631695819 1- 6 2.664755151 1-15 2.048004598 2- 4 2.638883427 2- 7 2.638457459 + ( 1.392633449) ( 1.410127694) ( 1.083757357) ( 1.396436967) ( 1.396211554) + + 2-16 2.047837746 3- 4 2.647586389 3-17 2.049443292 4-18 2.050587417 5-12 2.829147079 + ( 1.083669063) ( 1.401042376) ( 1.084518681) ( 1.085124126) ( 1.497120155) + + 5-19 2.070282408 5-20 2.060881935 5-21 2.067540145 6- 7 2.664382281 6-11 2.795617140 + ( 1.095546266) ( 1.090571750) ( 1.094095123) ( 1.409930379) ( 1.479376875) + + 7-13 2.664747395 8-11 2.343049049 9-12 2.315372683 10-11 2.608714644 10-14 1.856195206 + ( 1.410123589) ( 1.239888156) ( 1.225242454) ( 1.380472334) ( 0.982256198) + + 12-13 2.659734096 + ( 1.407470666) + + Bond angles + + 1- 3- 4 119.64037625 1- 3-17 119.96063601 1- 6- 7 117.89930152 1- 6-11 115.67568649 + + 2- 4- 3 119.90658461 2- 4-18 119.72117875 2- 7- 6 120.84368817 2- 7-13 116.07747747 + + 3- 1- 6 121.48308679 3- 1-15 121.06741275 3- 4-18 120.37190235 4- 2- 7 120.22248919 + + 4- 2-16 121.39209941 4- 3-17 120.39871442 5-12- 9 127.55858429 5-12-13 109.71512241 + + 6- 1-15 117.44911058 6- 7-13 122.97873660 6-11- 8 124.14348539 6-11-10 115.58818482 + + 7- 2-16 118.38509530 7- 6-11 126.42162275 7-13-12 120.57974147 8-11-10 120.26352098 + + 9-12-13 122.72443996 11-10-14 108.58258424 12- 5-19 108.82617262 12- 5-20 109.68512555 + + 12- 5-21 110.66894547 19- 5-20 109.79905055 19- 5-21 107.61456148 20- 5-21 110.20845033 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.08133293 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540558. AND WROTE 28879523. INTEGRALS IN 86 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 1.96 SEC + SORT2 READ 28879523. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.97 SEC, REAL TIME: 1.77 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98604 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14664672 2141.128995 -0.24449 0.51641 -0.87250 0 start + 2 0.000D+00 0.496D-04 -648.14666891 2141.128039 -0.24416 0.51689 -0.87231 1 diag + 3 0.864D-04 0.472D-05 -648.14666909 2141.127378 -0.24463 0.51673 -0.87243 2 diag + 4 0.123D-04 0.360D-05 -648.14666913 2141.129075 -0.24407 0.51665 -0.87231 3 diag + 5 0.492D-05 0.141D-05 -648.14666914 2141.127964 -0.24438 0.51690 -0.87243 4 diag + 6 0.192D-05 0.607D-06 -648.14666914 2141.128135 -0.24426 0.51673 -0.87233 5 diag + 7 0.727D-06 0.147D-06 -648.14666914 2141.128305 -0.24432 0.51685 -0.87243 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146669138739 + Nuclear energy 778.08133293 + One-electron energy -2427.47098606 + Two-electron energy 1070.56415252 + SCF exchange energy -82.22218022 Factor= 0.2000 + Density functional -69.32116852 B88=-82.67524375 DIRAC=-74.58364504 LYP= -3.26368499 VWN5= -6.23535040 + Virial quotient -1.00514581 + !RKS STATE 1.1 Dipole moment -0.24432441 0.51685369 -0.87242976 + Dipole moment /Debye -0.62097004 1.31362500 -2.21735003 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198124 -19.195339 -19.147808 -19.147229 -10.337791 -10.333537 -10.272344 -10.222212 -10.210156 -10.206151 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204280 -10.201782 -10.195149 -1.119637 -1.110166 -1.036147 -1.026727 -0.878537 -0.788401 -0.782352 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747750 -0.680090 -0.643537 -0.610090 -0.587932 -0.528592 -0.506457 -0.495173 -0.482731 -0.469763 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467587 -0.456493 -0.450137 -0.446677 -0.414648 -0.405449 -0.400333 -0.389926 -0.379792 -0.365685 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360456 -0.321734 -0.309900 -0.285051 -0.281095 -0.269980 -0.257406 -0.061115 -0.016490 + + HOMO 47.1 -0.257406 = -7.0044eV + LUMO 48.1 -0.061115 = -1.6630eV + LUMO-HOMO 0.196291 = 5.3414eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.62 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1070.98 21.21 20.96 20.67 23.34 23.10 19.85 21.39 23.19 23.96 21.66 + REAL TIME * 1439.85 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1070.9 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 + 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14666914 + C 2.0918460856 -0.1649578980 0.3322871303 + C 0.7768853397 2.1111069374 -0.5909768523 + C 2.8251854368 0.9807895371 0.0341191685 + C 2.1645003623 2.1238347812 -0.4347758525 + C -3.6552335881 0.9344350807 -0.0184987823 + C 0.6911239320 -0.2045813109 0.1745926598 + C 0.0459035644 0.9611449967 -0.2865759934 + O 0.6520195733 -2.4871221902 0.9318105775 + O -1.9220232742 1.1610231599 1.6913396669 + O -1.3171255947 -1.5508141377 0.2883282943 + C 0.0452763815 -1.4942173347 0.5036455542 + C -2.2629501065 1.0489544032 0.5198327056 + O -1.3395669688 1.0215968601 -0.5420471468 + H -1.6384413651 -2.4417471961 0.5487542922 + H 2.5796969370 -1.0633977546 0.6919221952 + H 0.2413584020 2.9817193073 -0.9509541277 + H 3.9020677017 0.9832760844 0.1625682794 + H 2.7246598977 3.0217304468 -0.6745654229 + H -3.7927363480 -0.0706126005 -0.4322544726 + H -4.3743589356 1.1053742009 0.7833648558 + H -3.8159074332 1.6511446272 -0.8293967292 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000033092 -0.000021150 0.000021873 + 2 0.000050483 -0.000011852 -0.000020515 + 3 -0.000000275 0.000004191 0.000027951 + 4 -0.000017407 -0.000003407 0.000009189 + 5 0.000157572 0.000012285 0.000119627 + 6 0.000037452 0.000022386 -0.000035860 + 7 -0.000048310 0.000083051 0.000333551 + 8 -0.000006703 -0.000007978 0.000002083 + 9 0.000035370 0.000094860 0.000046908 + 10 0.000000481 0.000026645 -0.000003822 + 11 0.000002675 -0.000017679 -0.000079716 + 12 -0.000044712 -0.000220705 0.000021063 + 13 0.000168307 0.000006218 -0.000414580 + 14 -0.000003607 -0.000052453 0.000002801 + 15 0.000007922 -0.000022436 -0.000021432 + 16 0.000000254 0.000021082 -0.000025582 + 17 0.000001089 -0.000017320 -0.000012118 + 18 0.000003298 -0.000007539 -0.000009359 + 19 -0.000056582 -0.000097942 0.000005903 + 20 -0.000138061 0.000074382 0.000044839 + 21 -0.000116154 0.000135363 -0.000012803 + + Nuclear force contribution to virial = 0.002210362 + Reading points 1 to 19 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 19 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14666238 -648.14666914 0.00000000 + GX1 / ANGSTROM 2.09208316 2.09184609 2.09182455 -0.00006254 -0.00000000 + GY1 / ANGSTROM -0.16499270 -0.16495790 -0.16502653 -0.00003997 -0.00000000 + GZ1 / ANGSTROM 0.33254402 0.33228713 0.33176274 0.00004133 -0.00000000 + GX2 / ANGSTROM 0.77679654 0.77688534 0.77704279 0.00009540 -0.00000000 + GY2 / ANGSTROM 2.11032327 2.11110694 2.11158282 -0.00002240 0.00000000 + GZ2 / ANGSTROM -0.59191474 -0.59097685 -0.59041474 -0.00003877 0.00000000 + GX3 / ANGSTROM 2.82521579 2.82518544 2.82534353 -0.00000052 0.01279724 + GY3 / ANGSTROM 0.98083776 0.98078954 0.98057121 0.00000792 0.02554671 + GZ3 / ANGSTROM 0.03419427 0.03411917 0.03343585 0.00005282 0.03538726 + GX4 / ANGSTROM 2.16433081 2.16450036 2.16477590 -0.00003289 0.04455593 + GY4 / ANGSTROM 2.12357138 2.12383478 2.12386701 -0.00000644 0.04863123 + GZ4 / ANGSTROM -0.43523670 -0.43477585 -0.43498296 0.00001736 0.05740833 + GX5 / ANGSTROM -3.65526825 -3.65523359 -3.65483883 0.00029777 0.07011518 + GY5 / ANGSTROM 0.93469392 0.93443508 0.93354117 0.00002322 0.07670077 + GZ5 / ANGSTROM -0.01897400 -0.01849878 -0.01875904 0.00022606 0.09825724 + GX6 / ANGSTROM 0.69134626 0.69112393 0.69104007 0.00007077 0.11241436 + GY6 / ANGSTROM -0.20497602 -0.20458131 -0.20432490 0.00004230 0.17912800 + GZ6 / ANGSTROM 0.17483314 0.17459266 0.17451577 -0.00006776 0.20055786 + GX7 / ANGSTROM 0.04600803 0.04590356 0.04596076 -0.00009129 0.22081269 + GY7 / ANGSTROM 0.96032882 0.96114500 0.96168612 0.00015694 0.26067184 + GZ7 / ANGSTROM -0.28708205 -0.28657599 -0.28616941 0.00063032 0.26696044 + GX8 / ANGSTROM 0.65224803 0.65201957 0.65101574 -0.00001267 0.27175061 + GY8 / ANGSTROM -2.48752567 -2.48712219 -2.48683353 -0.00001508 0.30713374 + GZ8 / ANGSTROM 0.93212261 0.93181058 0.93185358 0.00000394 0.32036951 + GX9 / ANGSTROM -1.92163945 -1.92202327 -1.92312466 0.00006684 0.33923413 + GY9 / ANGSTROM 1.16181454 1.16102316 1.16070816 0.00017926 0.35258917 + GZ9 / ANGSTROM 1.68990922 1.69133967 1.69289968 0.00008864 0.36899988 + GX10 / ANGSTROM -1.31727068 -1.31712559 -1.31764042 0.00000091 0.42540142 + GY10 / ANGSTROM -1.55021316 -1.55081414 -1.54976020 0.00005035 0.45504513 + GZ10 / ANGSTROM 0.29107014 0.28832829 0.28784902 -0.00000722 0.51887582 + GX11 / ANGSTROM 0.04547185 0.04527638 0.04470856 0.00000505 0.57431358 + GY11 / ANGSTROM -1.49442634 -1.49421733 -1.49369429 -0.00003341 0.72903064 + GZ11 / ANGSTROM 0.50453375 0.50364555 0.50358516 -0.00015064 0.85197156 + GX12 / ANGSTROM -2.26268214 -2.26295011 -2.26325246 -0.00008449 1.07105692 + GY12 / ANGSTROM 1.04870330 1.04895440 1.04908310 -0.00041707 1.15928429 + GZ12 / ANGSTROM 0.51859384 0.51983271 0.52112934 0.00003980 1.31310371 + GX13 / ANGSTROM -1.33937649 -1.33956697 -1.33964772 0.00031805 1.65202607 + GY13 / ANGSTROM 1.02006020 1.02159686 1.02276773 0.00001175 2.10346642 + GZ13 / ANGSTROM -0.54331925 -0.54204715 -0.54035338 -0.00078344 2.13361032 + GX14 / ANGSTROM -1.63884611 -1.63844137 -1.63948225 -0.00000682 2.18111695 + GY14 / ANGSTROM -2.44101125 -2.44174720 -2.44041812 -0.00009912 2.36608308 + GZ14 / ANGSTROM 0.55149122 0.54875429 0.54850039 0.00000529 3.08159703 + GX15 / ANGSTROM 2.58007907 2.57969694 2.57952761 0.00001497 3.23078404 + GY15 / ANGSTROM -1.06325392 -1.06339775 -1.06354827 -0.00004240 3.71304368 + GZ15 / ANGSTROM 0.69243609 0.69192220 0.69134769 -0.00004050 3.87043831 + GX16 / ANGSTROM 0.24104138 0.24135840 0.24150863 0.00000048 4.15180910 + GY16 / ANGSTROM 2.98044730 2.98171931 2.98254443 0.00003984 4.49453400 + GZ16 / ANGSTROM -0.95262411 -0.95095413 -0.94949473 -0.00004834 4.80400259 + GX17 / ANGSTROM 3.90199899 3.90206770 3.90229767 0.00000206 4.98319276 + GY17 / ANGSTROM 0.98384164 0.98327608 0.98273597 -0.00003273 5.11483866 + GZ17 / ANGSTROM 0.16348998 0.16256828 0.16128549 -0.00002290 5.59251583 + GX18 / ANGSTROM 2.72424609 2.72465990 2.72509432 0.00000623 5.61288643 + GY18 / ANGSTROM 3.02172666 3.02173045 3.02158675 -0.00001425 6.32782321 + GZ18 / ANGSTROM -0.67463463 -0.67456542 -0.67506609 -0.00001769 6.55450075 + GX19 / ANGSTROM -3.79088739 -3.79273635 -3.79148512 -0.00010693 7.03003163 + GY19 / ANGSTROM -0.06639167 -0.07061260 -0.07242165 -0.00018508 7.11753920 + GZ19 / ANGSTROM -0.44240150 -0.43225447 -0.43038084 0.00001116 7.25545198 + GX20 / ANGSTROM -4.37291729 -4.37435894 -4.37499069 -0.00026090 7.40350683 + GY20 / ANGSTROM 1.09630766 1.10537420 1.10594127 0.00014056 7.50277813 + GZ20 / ANGSTROM 0.78597064 0.78336486 0.78174406 0.00008473 8.48012678 + GX21 / ANGSTROM -3.81979819 -3.81590743 -3.81349798 -0.00021950 8.66229019 + GY21 / ANGSTROM 1.65881428 1.65114463 1.64809175 0.00025580 9.01175718 + GZ21 / ANGSTROM -0.82248193 -0.82939673 -0.83176756 -0.00002419 11.15511582 + Convergence: 0.00000000 (line search) 0.01428850 0.00071942 (total) + + Geometry written to block 20 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 20 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.952975515 -0.311854937 0.626940712 + 2 C 6.00 1.468398074 3.990313230 -1.115722169 + 3 C 6.00 5.339125504 1.853011044 0.063184605 + 4 C 6.00 4.090833579 4.013526982 -0.821998665 + 5 C 6.00 -6.906644449 1.764137140 -0.035449454 + 6 C 6.00 1.305876471 -0.386118094 0.329787016 + 7 C 6.00 0.086853253 1.817323388 -0.540781814 + 8 O 8.00 1.230241454 -4.699434308 1.760948056 + 9 O 8.00 -3.634178931 2.193420547 3.199116756 + 10 O 8.00 -2.489979540 -2.928622338 0.543955810 + 11 C 6.00 0.084486936 -2.822673131 0.951638034 + 12 C 6.00 -4.276927306 1.982479752 0.984791724 + 13 O 8.00 -2.531567294 1.932750900 -1.021119911 + 14 H 1.00 -3.098172449 -4.611721885 1.036515516 + 15 H 1.00 4.874600729 -2.009814963 1.306457790 + 16 H 1.00 0.456385176 5.636192145 -1.794285010 + 17 H 1.00 7.374273874 1.857101845 0.304785413 + 18 H 1.00 5.149681940 5.709971435 -1.275690026 + 19 H 1.00 -7.164868503 -0.136857083 -0.813301911 + 20 H 1.00 -8.267534238 2.089926108 1.477282176 + 21 H 1.00 -7.206466780 3.114442041 -1.571812888 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631706188 1- 6 2.664760530 1-15 2.047975767 2- 4 2.638935459 2- 7 2.638391055 + ( 1.392638935) ( 1.410130540) ( 1.083742101) ( 1.396464501) ( 1.396176415) + + 2-16 2.047812256 3- 4 2.647567048 3-17 2.049442991 4-18 2.050590033 5-12 2.829130221 + ( 1.083655574) ( 1.401032141) ( 1.084518522) ( 1.085125510) ( 1.497111234) + + 5-19 2.070148097 5-20 2.060707756 5-21 2.067275830 6- 7 2.664406511 6-11 2.795584293 + ( 1.095475192) ( 1.090479579) ( 1.093955254) ( 1.409943201) ( 1.479359494) + + 7-13 2.664615237 8-11 2.343068212 9-12 2.315352423 10-11 2.608698462 10-14 1.856162106 + ( 1.410053654) ( 1.239898297) ( 1.225231733) ( 1.380463771) ( 0.982238683) + + 12-13 2.659405200 + ( 1.407296621) + + Bond angles + + 1- 3- 4 119.64102092 1- 3-17 119.96206831 1- 6- 7 117.89661474 1- 6-11 115.68915592 + + 2- 4- 3 119.90564794 2- 4-18 119.72157780 2- 7- 6 120.84664350 2- 7-13 116.07798320 + + 3- 1- 6 121.48381775 3- 1-15 121.06875097 3- 4-18 120.37245346 4- 2- 7 120.22174535 + + 4- 2-16 121.39356854 4- 3-17 120.39661783 5-12- 9 127.58602510 5-12-13 109.66920961 + + 6- 1-15 117.44707726 6- 7-13 122.97778776 6-11- 8 124.14614275 6-11-10 115.58196115 + + 7- 2-16 118.38440209 7- 6-11 126.41093811 7-13-12 120.64787112 8-11-10 120.26692332 + + 9-12-13 122.74307500 11-10-14 108.58543296 12- 5-19 108.80311994 12- 5-20 109.68957799 + + 12- 5-21 110.63455776 19- 5-20 109.79349935 19- 5-21 107.60595773 20- 5-21 110.27422249 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.09269630 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.7%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540558. AND WROTE 28880902. INTEGRALS IN 86 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 1.62 SEC + SORT2 READ 28880902. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.89 SEC, REAL TIME: 1.43 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98286 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14663929 2141.146686 -0.24254 0.51584 -0.87377 0 start + 2 0.000D+00 0.204D-04 -648.14664284 2141.151523 -0.24275 0.51628 -0.87314 1 diag + 3 0.428D-04 0.261D-05 -648.14664282 2141.145911 -0.24350 0.51691 -0.87413 2 diag + 4 0.826D-05 0.444D-05 -648.14664289 2141.148928 -0.24273 0.51624 -0.87344 3 diag + 5 0.506D-05 0.839D-06 -648.14664289 2141.149388 -0.24294 0.51640 -0.87353 4 diag + 6 0.117D-05 0.358D-06 -648.14664289 2141.149390 -0.24287 0.51639 -0.87348 5 diag + 7 0.422D-06 0.939D-07 -648.14664289 2141.149070 -0.24293 0.51639 -0.87354 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146642888842 + Nuclear energy 778.09269630 + One-electron energy -2427.49252168 + Two-electron energy 1070.57453485 + SCF exchange energy -82.22247260 Factor= 0.2000 + Density functional -69.32135237 B88=-82.67544781 DIRAC=-74.58387898 LYP= -3.26370550 VWN5= -6.23535882 + Virial quotient -1.00514450 + !RKS STATE 1.1 Dipole moment -0.24293006 0.51638513 -0.87354212 + Dipole moment /Debye -0.61742617 1.31243412 -2.22017717 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198149 -19.195323 -19.147810 -19.147258 -10.337808 -10.333534 -10.272367 -10.222227 -10.210157 -10.206175 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204266 -10.201789 -10.195088 -1.119661 -1.110172 -1.036171 -1.026750 -0.878554 -0.788428 -0.782396 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747750 -0.680122 -0.643585 -0.610109 -0.587959 -0.528600 -0.506475 -0.495136 -0.482744 -0.469785 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467607 -0.456486 -0.450147 -0.446688 -0.414702 -0.405441 -0.400326 -0.389930 -0.379809 -0.365684 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360435 -0.321757 -0.309923 -0.285072 -0.281110 -0.269992 -0.257381 -0.061130 -0.016498 + + HOMO 47.1 -0.257381 = -7.0037eV + LUMO 48.1 -0.061130 = -1.6634eV + LUMO-HOMO 0.196251 = 5.3403eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.61 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1131.09 20.43 21.21 20.96 20.67 23.34 23.10 19.85 21.39 23.19 23.96 + REAL TIME * 1505.55 SEC + DISK USED * 498.59 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1131.0 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 + 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 + 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14664289 + C 2.0918245502 -0.1650265254 0.3317627362 + C 0.7770427943 2.1115828183 -0.5904147436 + C 2.8253435328 0.9805712124 0.0334358530 + C 2.1647758959 2.1238670067 -0.4349829594 + C -3.6548388328 0.9335411680 -0.0187590431 + C 0.6910400664 -0.2043248951 0.1745157728 + C 0.0459607619 0.9616861183 -0.2861694110 + O 0.6510157390 -2.4868335312 0.9318535776 + O -1.9231246636 1.1607081631 1.6928996765 + O -1.3176404234 -1.5497601952 0.2878490172 + C 0.0447085609 -1.4936942896 0.5035851586 + C -2.2632524551 1.0490831020 0.5211293362 + O -1.3396477153 1.0227677271 -0.5403533845 + H -1.6394822496 -2.4404181160 0.5485003877 + H 2.5795276090 -1.0635482727 0.6913476869 + H 0.2415086339 2.9825444287 -0.9494947339 + H 3.9022976672 0.9827359710 0.1612854940 + H 2.7250943161 3.0215867474 -0.6750660874 + H -3.7914851172 -0.0724216495 -0.4303808355 + H -4.3749906932 1.1059412650 0.7817440589 + H -3.8134979774 1.6480917466 -0.8317675571 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000014702 -0.000008021 0.000012608 + 2 0.000018671 -0.000050750 0.000002359 + 3 -0.000008474 0.000014229 0.000042518 + 4 0.000015495 0.000004768 0.000028439 + 5 0.000014466 0.000089971 0.000029509 + 6 0.000044096 -0.000002990 -0.000033406 + 7 0.000006641 0.000070828 0.000197941 + 8 0.000000916 -0.000036438 0.000008476 + 9 0.000036314 0.000086908 0.000053090 + 10 0.000033805 0.000023813 -0.000009406 + 11 -0.000041148 0.000006437 -0.000074535 + 12 -0.000165179 -0.000244118 -0.000030703 + 13 0.000127049 -0.000028042 -0.000313083 + 14 -0.000005172 -0.000034394 0.000005011 + 15 -0.000006373 -0.000007870 -0.000011278 + 16 -0.000000137 0.000051542 -0.000008343 + 17 0.000001837 -0.000014715 -0.000021944 + 18 0.000003010 -0.000012149 -0.000028282 + 19 -0.000045501 -0.000063394 0.000038946 + 20 -0.000060243 0.000026955 0.000042571 + 21 0.000044629 0.000127431 0.000069512 + + Nuclear force contribution to virial = 0.001548850 + Reading points 1 to 20 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 20 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14666914 -648.14664289 0.00000000 + GX1 / ANGSTROM 2.09184609 2.09182455 2.09126904 -0.00002778 -0.00000000 + GY1 / ANGSTROM -0.16495790 -0.16502653 -0.16574799 -0.00001516 -0.00000000 + GZ1 / ANGSTROM 0.33228713 0.33176274 0.32881598 0.00002382 -0.00000000 + GX2 / ANGSTROM 0.77688534 0.77704279 0.77825296 0.00003528 -0.00000000 + GY2 / ANGSTROM 2.11110694 2.11158282 2.11400111 -0.00009590 0.00000000 + GZ2 / ANGSTROM -0.59097685 -0.59041474 -0.58833989 0.00000446 0.00000000 + GX3 / ANGSTROM 2.82518544 2.82534353 2.82600728 -0.00001601 0.01281154 + GY3 / ANGSTROM 0.98078954 0.98057121 0.97905389 0.00002689 0.02555352 + GZ3 / ANGSTROM 0.03411917 0.03343585 0.03036344 0.00008035 0.03538215 + GX4 / ANGSTROM 2.16450036 2.16477590 2.16642521 0.00002928 0.04454270 + GY4 / ANGSTROM 2.12383478 2.12386701 2.12386419 0.00000901 0.04863845 + GZ4 / ANGSTROM -0.43477585 -0.43498296 -0.43563628 0.00005374 0.05741817 + GX5 / ANGSTROM -3.65523359 -3.65483883 -3.65256412 0.00002734 0.07011740 + GY5 / ANGSTROM 0.93443508 0.93354117 0.92841927 0.00017002 0.07672191 + GZ5 / ANGSTROM -0.01849878 -0.01875904 -0.01966592 0.00005576 0.09821818 + GX6 / ANGSTROM 0.69112393 0.69104007 0.69018490 0.00008333 0.11238024 + GY6 / ANGSTROM -0.20458131 -0.20432490 -0.20293037 -0.00000565 0.17914612 + GZ6 / ANGSTROM 0.17459266 0.17451577 0.17357651 -0.00006313 0.20058436 + GX7 / ANGSTROM 0.04590356 0.04596076 0.04624931 0.00001255 0.22088295 + GY7 / ANGSTROM 0.96114500 0.96168612 0.96465428 0.00013384 0.26059255 + GZ7 / ANGSTROM -0.28657599 -0.28616941 -0.28504748 0.00037406 0.26695894 + GX8 / ANGSTROM 0.65201957 0.65101574 0.64607850 0.00000173 0.27175281 + GY8 / ANGSTROM -2.48712219 -2.48683353 -2.48506684 -0.00006886 0.30719661 + GZ8 / ANGSTROM 0.93181058 0.93185358 0.93187168 0.00001602 0.32039919 + GX9 / ANGSTROM -1.92202327 -1.92312466 -1.92777580 0.00006862 0.33936221 + GY9 / ANGSTROM 1.16102316 1.16070816 1.16257618 0.00016423 0.35272162 + GZ9 / ANGSTROM 1.69133967 1.69289968 1.70016291 0.00010032 0.36900197 + GX10 / ANGSTROM -1.31712559 -1.31764042 -1.32059990 0.00006388 0.42556440 + GY10 / ANGSTROM -1.55081414 -1.54976020 -1.54466082 0.00004500 0.45533880 + GZ10 / ANGSTROM 0.28832829 0.28784902 0.28605697 -0.00001778 0.51901914 + GX11 / ANGSTROM 0.04527638 0.04470856 0.04162690 -0.00007776 0.57432011 + GY11 / ANGSTROM -1.49421733 -1.49369429 -1.49092832 0.00001216 0.72919746 + GZ11 / ANGSTROM 0.50364555 0.50358516 0.50322750 -0.00014085 0.85226527 + GX12 / ANGSTROM -2.26295011 -2.26325246 -2.26424711 -0.00031214 1.07144129 + GY12 / ANGSTROM 1.04895440 1.04908310 1.05140062 -0.00046132 1.15942398 + GZ12 / ANGSTROM 0.51983271 0.52112934 0.52736881 -0.00005802 1.31316131 + GX13 / ANGSTROM -1.33956697 -1.33964772 -1.33997667 0.00024009 1.65260409 + GY13 / ANGSTROM 1.02159686 1.02276773 1.02990624 -0.00005299 2.10344533 + GZ13 / ANGSTROM -0.54204715 -0.54035338 -0.53241249 -0.00059164 2.13403406 + GX14 / ANGSTROM -1.63844137 -1.63948225 -1.64462571 -0.00000977 2.18128704 + GY14 / ANGSTROM -2.44174720 -2.44041812 -2.43409928 -0.00006499 2.36603646 + GZ14 / ANGSTROM 0.54875429 0.54850039 0.54786387 0.00000947 3.08146870 + GX15 / ANGSTROM 2.57969694 2.57952761 2.57801588 -0.00001204 3.23067436 + GY15 / ANGSTROM -1.06339775 -1.06354827 -1.06488762 -0.00001487 3.71332689 + GZ15 / ANGSTROM 0.69192220 0.69134769 0.68801064 -0.00002131 3.87157792 + GX16 / ANGSTROM 0.24135840 0.24150863 0.24285090 -0.00000026 4.15182137 + GY16 / ANGSTROM 2.98171931 2.98254443 2.98653399 0.00009740 4.49729430 + GZ16 / ANGSTROM -0.95095413 -0.94949473 -0.94338157 -0.00001577 4.80416798 + GX17 / ANGSTROM 3.90206770 3.90229767 3.90323613 0.00000347 4.98349985 + GY17 / ANGSTROM 0.98327608 0.98273597 0.97940287 -0.00002781 5.11450123 + GZ17 / ANGSTROM 0.16256828 0.16128549 0.15594005 -0.00004147 5.59260197 + GX18 / ANGSTROM 2.72465990 2.72509432 2.72781727 0.00000569 5.61307898 + GY18 / ANGSTROM 3.02173045 3.02158675 3.02082928 -0.00002296 6.32854973 + GZ18 / ANGSTROM -0.67456542 -0.67506609 -0.67607982 -0.00005344 6.55528416 + GX19 / ANGSTROM -3.79273635 -3.79148512 -3.78271871 -0.00008598 7.03077105 + GY19 / ANGSTROM -0.07061260 -0.07242165 -0.08141562 -0.00011980 7.11775973 + GZ19 / ANGSTROM -0.43225447 -0.43038084 -0.42296463 0.00007360 7.25555499 + GX20 / ANGSTROM -4.37435894 -4.37499069 -4.37787977 -0.00011384 7.40398286 + GY20 / ANGSTROM 1.10537420 1.10594127 1.10489225 0.00005094 7.50595720 + GZ20 / ANGSTROM 0.78336486 0.78174406 0.77472080 0.00008045 8.48022330 + GX21 / ANGSTROM -3.81590743 -3.81349798 -3.80544650 0.00008434 8.66428432 + GY21 / ANGSTROM 1.65114463 1.64809175 1.63288268 0.00024081 9.01187082 + GZ21 / ANGSTROM -0.82939673 -0.83176756 -0.84193108 0.00013136 11.15592949 + Convergence: 0.00000000 (line search) 0.06708038 0.00057501 (total) + + Geometry written to block 21 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 21 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951925753 -0.313218300 0.621372159 + 2 C 6.00 1.470684947 3.994883133 -1.111801271 + 3 C 6.00 5.340379796 1.850143716 0.057378585 + 4 C 6.00 4.093950332 4.013521665 -0.823233256 + 5 C 6.00 -6.902345855 1.754458151 -0.037163207 + 6 C 6.00 1.304260439 -0.383482815 0.328012070 + 7 C 6.00 0.087398528 1.822932393 -0.538661674 + 8 O 8.00 1.220911429 -4.696095742 1.760982274 + 9 O 8.00 -3.642968308 2.196950586 3.212842284 + 10 O 8.00 -2.495572136 -2.918985910 0.540569329 + 11 C 6.00 0.078663447 -2.817446206 0.950962150 + 12 C 6.00 -4.278806931 1.986859233 0.996582612 + 13 O 8.00 -2.532188926 1.946240733 -1.006113790 + 14 H 1.00 -3.107892185 -4.599781011 1.035312666 + 15 H 1.00 4.871743980 -2.012345963 1.300151692 + 16 H 1.00 0.458921698 5.643731315 -1.782732810 + 17 H 1.00 7.376047310 1.850803202 0.294683986 + 18 H 1.00 5.154827583 5.708540031 -1.277605702 + 19 H 1.00 -7.148302399 -0.153853219 -0.799287308 + 20 H 1.00 -8.272993797 2.087943761 1.464010138 + 21 H 1.00 -7.191251690 3.085701061 -1.591019167 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631734901 1- 6 2.664794338 1-15 2.047887214 2- 4 2.639155201 2- 7 2.638056165 + ( 1.392654130) ( 1.410148430) ( 1.083695240) ( 1.396580783) ( 1.395999199) + + 2-16 2.047563022 3- 4 2.647502176 3-17 2.049452736 4-18 2.050610183 5-12 2.829416400 + ( 1.083523685) ( 1.400997812) ( 1.084523679) ( 1.085136173) ( 1.497262674) + + 5-19 2.069536192 5-20 2.059953846 5-21 2.066432339 6- 7 2.664609607 6-11 2.795412774 + ( 1.095151386) ( 1.090080627) ( 1.093508898) ( 1.410050675) ( 1.479268730) + + 7-13 2.663823353 8-11 2.343114835 9-12 2.315218362 10-11 2.608720265 10-14 1.856011579 + ( 1.409634607) ( 1.239922969) ( 1.225160791) ( 1.380475309) ( 0.982159027) + + 12-13 2.657652572 + ( 1.406369171) + + Bond angles + + 1- 3- 4 119.64415096 1- 3-17 119.96579076 1- 6- 7 117.88592466 1- 6-11 115.72415828 + + 2- 4- 3 119.90464776 2- 4-18 119.72530268 2- 7- 6 120.86011176 2- 7-13 116.06653363 + + 3- 1- 6 121.48483018 3- 1-15 121.07114777 3- 4-18 120.36975396 4- 2- 7 120.21594262 + + 4- 2-16 121.41925437 4- 3-17 120.38970578 5-12- 9 127.72301379 5-12-13 109.43943227 + + 6- 1-15 117.44385635 6- 7-13 122.99036943 6-11- 8 124.15347250 6-11-10 115.56081386 + + 7- 2-16 118.36468554 7- 6-11 126.38716094 7-13-12 120.98151238 8-11-10 120.27984696 + + 9-12-13 122.83663268 11-10-14 108.59428675 12- 5-19 108.69212754 12- 5-20 109.71947961 + + 12- 5-21 110.57611837 19- 5-20 109.78949711 19- 5-21 107.48807772 20- 5-21 110.52761440 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.12511895 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.448E-02 0.555E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540726. AND WROTE 28887621. INTEGRALS IN 87 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 2.40 SEC + SORT2 READ 28887621. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.94 SEC, REAL TIME: 1.60 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 364.9 MBYTE, TOTAL: 501.4 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98394 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14657140 2141.190827 -0.23476 0.50836 -0.87965 0 start + 2 0.000D+00 0.944D-04 -648.14664570 2141.207811 -0.23392 0.51178 -0.87765 1 diag + 3 0.192D-03 0.121D-04 -648.14664540 2141.183498 -0.23676 0.50933 -0.87846 2 diag + 4 0.380D-04 0.194D-04 -648.14664665 2141.197860 -0.23425 0.50967 -0.87811 3 diag + 5 0.231D-04 0.386D-05 -648.14664668 2141.198971 -0.23508 0.51098 -0.87849 4 diag + 6 0.620D-05 0.218D-05 -648.14664670 2141.198905 -0.23465 0.51033 -0.87807 5 diag + 7 0.265D-05 0.457D-06 -648.14664670 2141.198343 -0.23479 0.51046 -0.87823 6 diag + 8 0.755D-06 0.227D-06 -648.14664670 2141.198537 -0.23469 0.51035 -0.87807 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146646699214 + Nuclear energy 778.12511895 + One-electron energy -2427.54888757 + Two-electron energy 1070.59926853 + SCF exchange energy -82.22352836 Factor= 0.2000 + Density functional -69.32214661 B88=-82.67635248 DIRAC=-74.58484575 LYP= -3.26377302 VWN5= -6.23541591 + Virial quotient -1.00513922 + !RKS STATE 1.1 Dipole moment -0.23469273 0.51034880 -0.87807373 + Dipole moment /Debye -0.59649036 1.29709229 -2.23169463 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198310 -19.195221 -19.147885 -19.147393 -10.337943 -10.333562 -10.272535 -10.222334 -10.210255 -10.206310 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204306 -10.201874 -10.194757 -1.119801 -1.110255 -1.036336 -1.026900 -0.878687 -0.788582 -0.782628 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747715 -0.680316 -0.643857 -0.610266 -0.588139 -0.528675 -0.506609 -0.495011 -0.482807 -0.469926 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467744 -0.456438 -0.450228 -0.446803 -0.414858 -0.405443 -0.400291 -0.389952 -0.379960 -0.365744 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360340 -0.321900 -0.310082 -0.285209 -0.281225 -0.270105 -0.257292 -0.061253 -0.016574 + + HOMO 47.1 -0.257292 = -7.0013eV + LUMO 48.1 -0.061253 = -1.6668eV + LUMO-HOMO 0.196039 = 5.3345eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.64 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1187.12 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 21.39 23.19 + REAL TIME * 1569.33 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1187.0 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 + 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 + 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 + 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14664670 + C 2.0912690404 -0.1657479856 0.3288159849 + C 0.7782529556 2.1140011067 -0.5883398933 + C 2.8260072752 0.9790538878 0.0303634395 + C 2.1664252106 2.1238641930 -0.4356362770 + C -3.6525641151 0.9284192675 -0.0196659222 + C 0.6901848987 -0.2029303656 0.1735765115 + C 0.0462493092 0.9646542759 -0.2850474812 + O 0.6460785023 -2.4850668378 0.9318716850 + O -1.9277758016 1.1625761794 1.7001629128 + O -1.3205998980 -1.5446608169 0.2860569690 + C 0.0416269035 -1.4909283198 0.5032274963 + C -2.2642471097 1.0514006237 0.5273688050 + O -1.3399766684 1.0299062393 -0.5324124872 + H -1.6446257125 -2.4340992773 0.5478638668 + H 2.5780158825 -1.0648876201 0.6880106437 + H 0.2428509035 2.9865339854 -0.9433815726 + H 3.9032361291 0.9794028730 0.1559400491 + H 2.7278172733 3.0208292812 -0.6760798198 + H -3.7827187125 -0.0814156171 -0.4229646266 + H -4.3778797678 1.1048922521 0.7747207986 + H -3.8054464985 1.6328826752 -0.8419310822 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000030566 0.000000323 -0.000006529 + 2 -0.000242964 -0.000044273 -0.000023090 + 3 -0.000035653 0.000058147 0.000093400 + 4 0.000113033 -0.000006858 0.000128133 + 5 -0.000312581 0.000124945 -0.000289007 + 6 0.000061109 -0.000107484 -0.000023716 + 7 0.000287880 -0.000042505 -0.000563325 + 8 0.000065907 -0.000152383 -0.000069276 + 9 0.000075062 0.000113046 0.000186476 + 10 0.000041523 0.000030445 -0.000108625 + 11 -0.000202258 0.000074777 0.000045880 + 12 0.000097108 -0.000003672 0.000060640 + 13 -0.000457785 0.000103664 0.000564154 + 14 -0.000019763 0.000083937 0.000049167 + 15 -0.000016800 0.000046357 0.000037614 + 16 -0.000029065 -0.000072199 0.000104568 + 17 0.000013969 -0.000015023 -0.000053326 + 18 0.000032332 -0.000027901 -0.000065932 + 19 0.000013831 0.000236942 -0.000017680 + 20 0.000159132 -0.000183541 -0.000011214 + 21 0.000325418 -0.000216747 -0.000038313 + + Nuclear force contribution to virial = -0.001784364 + Reading points 1 to 21 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 21 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14664289 -648.14664670 0.00000000 + GX1 / ANGSTROM 2.09182455 2.09126904 2.09148996 0.00005776 -0.00000000 + GY1 / ANGSTROM -0.16502653 -0.16574799 -0.16534235 0.00000061 -0.00000000 + GZ1 / ANGSTROM 0.33176274 0.32881598 0.33046155 -0.00001234 -0.00000000 + GX2 / ANGSTROM 0.77704279 0.77825296 0.77772331 -0.00045914 0.00000000 + GY2 / ANGSTROM 2.11158282 2.11400111 2.11263742 -0.00008366 0.00000000 + GZ2 / ANGSTROM -0.59041474 -0.58833989 -0.58970650 -0.00004363 0.00000000 + GX3 / ANGSTROM 2.82534353 2.82600728 2.82566127 -0.00006737 0.01285653 + GY3 / ANGSTROM 0.98057121 0.97905389 0.97981213 0.00010988 0.02558345 + GZ3 / ANGSTROM 0.03343585 0.03036344 0.03206460 0.00017650 0.03534339 + GX4 / ANGSTROM 2.16477590 2.16642521 2.16557936 0.00021360 0.04443235 + GY4 / ANGSTROM 2.12386701 2.12386419 2.12387322 -0.00001296 0.04867371 + GZ4 / ANGSTROM -0.43498296 -0.43563628 -0.43514055 0.00024214 0.05746605 + GX5 / ANGSTROM -3.65483883 -3.65256412 -3.65407853 -0.00059069 0.07005303 + GY5 / ANGSTROM 0.93354117 0.92841927 0.93146184 0.00023611 0.07685324 + GZ5 / ANGSTROM -0.01875904 -0.01966592 -0.01920587 -0.00054614 0.09797871 + GX6 / ANGSTROM 0.69104007 0.69018490 0.69055486 0.00011548 0.11227201 + GY6 / ANGSTROM -0.20432490 -0.20293037 -0.20359278 -0.00020312 0.17921644 + GZ6 / ANGSTROM 0.17451577 0.17357651 0.17418045 -0.00004482 0.20068493 + GX7 / ANGSTROM 0.04596076 0.04624931 0.04605999 0.00054401 0.22110608 + GY7 / ANGSTROM 0.96168612 0.96465428 0.96303137 -0.00008032 0.26016415 + GZ7 / ANGSTROM -0.28616941 -0.28504748 -0.28585492 -0.00106453 0.26695705 + GX8 / ANGSTROM 0.65101574 0.64607850 0.64919092 0.00012455 0.27178482 + GY8 / ANGSTROM -2.48683353 -2.48506684 -2.48566971 -0.00028796 0.30750485 + GZ8 / ANGSTROM 0.93185358 0.93187168 0.93255583 -0.00013091 0.32050300 + GX9 / ANGSTROM -1.92312466 -1.92777580 -1.92498588 0.00014185 0.33995141 + GY9 / ANGSTROM 1.16070816 1.16257618 1.16095701 0.00021363 0.35319634 + GZ9 / ANGSTROM 1.69289968 1.70016291 1.69527169 0.00035239 0.36902016 + GX10 / ANGSTROM -1.31764042 -1.32059990 -1.31883233 0.00007847 0.42617516 + GY10 / ANGSTROM -1.54976020 -1.54466082 -1.54783731 0.00005753 0.45650070 + GZ10 / ANGSTROM 0.28784902 0.28605697 0.28757938 -0.00020527 0.51952501 + GX11 / ANGSTROM 0.04470856 0.04162690 0.04348362 -0.00038221 0.57435295 + GY11 / ANGSTROM -1.49369429 -1.49092832 -1.49238582 0.00014131 0.72995156 + GZ11 / ANGSTROM 0.50358516 0.50322750 0.50383195 0.00008670 0.85339966 + GX12 / ANGSTROM -2.26325246 -2.26424711 -2.26367717 0.00018351 1.07294780 + GY12 / ANGSTROM 1.04908310 1.05140062 1.04985775 -0.00000694 1.16009680 + GZ12 / ANGSTROM 0.52112934 0.52736881 0.52311630 0.00011459 1.31334735 + GX13 / ANGSTROM -1.33964772 -1.33997667 -1.33971640 -0.00086509 1.65513599 + GY13 / ANGSTROM 1.02276773 1.02990624 1.02575535 0.00019590 2.10352681 + GZ13 / ANGSTROM -0.54035338 -0.53241249 -0.53760253 0.00106610 2.13629045 + GX14 / ANGSTROM -1.63948225 -1.64462571 -1.64131624 -0.00003735 2.18222223 + GY14 / ANGSTROM -2.44041812 -2.43409928 -2.43815361 0.00015862 2.36555234 + GZ14 / ANGSTROM 0.54850039 0.54786387 0.54843930 0.00009291 3.08113202 + GX15 / ANGSTROM 2.57952761 2.57801588 2.57868878 -0.00003175 3.23065956 + GY15 / ANGSTROM -1.06354827 -1.06488762 -1.06421463 0.00008760 3.71475390 + GZ15 / ANGSTROM 0.69134769 0.68801064 0.68982272 0.00007108 3.87470432 + GX16 / ANGSTROM 0.24150863 0.24285090 0.24247872 -0.00005493 4.15194545 + GY16 / ANGSTROM 2.98254443 2.98653399 2.98429052 -0.00013644 4.50890968 + GZ16 / ANGSTROM -0.94949473 -0.94338157 -0.94738400 0.00019761 4.80493972 + GX17 / ANGSTROM 3.90229767 3.90323613 3.90273249 0.00002640 4.98482551 + GY17 / ANGSTROM 0.98273597 0.97940287 0.98106365 -0.00002839 5.11326552 + GZ17 / ANGSTROM 0.16128549 0.15594005 0.15892519 -0.00010077 5.59278080 + GX18 / ANGSTROM 2.72509432 2.72781727 2.72636599 0.00006110 5.61410057 + GY18 / ANGSTROM 3.02158675 3.02082928 3.02139055 -0.00005272 6.33203447 + GZ18 / ANGSTROM -0.67506609 -0.67607982 -0.67489089 -0.00012459 6.55890088 + GX19 / ANGSTROM -3.79148512 -3.78271871 -3.78781387 0.00002614 7.03490434 + GY19 / ANGSTROM -0.07242165 -0.08141562 -0.07572470 0.00044776 7.11879011 + GZ19 / ANGSTROM -0.43038084 -0.42296463 -0.42841728 -0.00003341 7.25596474 + GX20 / ANGSTROM -4.37499069 -4.37787977 -4.37584442 0.00030072 7.40558377 + GY20 / ANGSTROM 1.10594127 1.10489225 1.10461302 -0.00034684 7.51948579 + GZ20 / ANGSTROM 0.78174406 0.77472080 0.77942099 -0.00002119 8.48070334 + GX21 / ANGSTROM -3.81349798 -3.80544650 -3.81156442 0.00061495 8.67420766 + GY21 / ANGSTROM 1.64809175 1.63288268 1.64285708 -0.00040959 9.01269671 + GZ21 / ANGSTROM -0.83176756 -0.84193108 -0.83494741 -0.00007240 11.16108369 + Convergence: 0.00000000 (line search) 0.04341371 0.00131544 (total) + + Geometry written to block 22 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 22 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.952343225 -0.312451752 0.624481821 + 2 C 6.00 1.469684058 3.992306138 -1.114383792 + 3 C 6.00 5.339725941 1.851576581 0.060593316 + 4 C 6.00 4.092351904 4.013538730 -0.822296473 + 5 C 6.00 -6.905207693 1.760207777 -0.036293831 + 6 C 6.00 1.304959568 -0.384734591 0.329153341 + 7 C 6.00 0.087040776 1.819865540 -0.540187503 + 8 O 8.00 1.226793042 -4.697235000 1.762275130 + 9 O 8.00 -3.637696115 2.193890791 3.203599217 + 10 O 8.00 -2.492231916 -2.924988619 0.543446265 + 11 C 6.00 0.082172131 -2.820200487 0.952104399 + 12 C 6.00 -4.277729908 1.983943628 0.988546545 + 13 O 8.00 -2.531697092 1.938396684 -1.015921541 + 14 H 1.00 -3.101638196 -4.607442591 1.036400074 + 15 H 1.00 4.873015574 -2.011074186 1.303576012 + 16 H 1.00 0.458218381 5.639491771 -1.790296304 + 17 H 1.00 7.375095569 1.853941612 0.300325086 + 18 H 1.00 5.152085053 5.709600676 -1.275358947 + 19 H 1.00 -7.157930843 -0.143098938 -0.809591338 + 20 H 1.00 -8.269147548 2.087416092 1.472892213 + 21 H 1.00 -7.202812895 3.104549961 -1.577821932 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631695209 1- 6 2.664785910 1-15 2.047956217 2- 4 2.638968066 2- 7 2.638352133 + ( 1.392633126) ( 1.410143970) ( 1.083731755) ( 1.396481756) ( 1.396155818) + + 2-16 2.047716057 3- 4 2.647549188 3-17 2.049440518 4-18 2.050591641 5-12 2.829133267 + ( 1.083604668) ( 1.401022690) ( 1.084517213) ( 1.085126361) ( 1.497112846) + + 5-19 2.069887552 5-20 2.060349418 5-21 2.066914040 6- 7 2.664458937 6-11 2.795491239 + ( 1.095337318) ( 1.090289954) ( 1.093763803) ( 1.409970944) ( 1.479310252) + + 7-13 2.664237326 8-11 2.343030559 9-12 2.315206126 10-11 2.608742651 10-14 1.856079427 + ( 1.409853672) ( 1.239878372) ( 1.225154316) ( 1.380487155) ( 0.982194931) + + 12-13 2.658683401 + ( 1.406914662) + + Bond angles + + 1- 3- 4 119.64022709 1- 3-17 119.96346789 1- 6- 7 117.89345773 1- 6-11 115.68942392 + + 2- 4- 3 119.90559657 2- 4-18 119.72265348 2- 7- 6 120.84782290 2- 7-13 116.07907993 + + 3- 1- 6 121.48650624 3- 1-15 121.06982721 3- 4-18 120.37141723 4- 2- 7 120.22223701 + + 4- 2-16 121.39662463 4- 3-17 120.39601374 5-12- 9 127.62490747 5-12-13 109.60018343 + + 6- 1-15 117.44340069 6- 7-13 122.98115847 6-11- 8 124.14629141 6-11-10 115.57825427 + + 7- 2-16 118.38092531 7- 6-11 126.41400882 7-13-12 120.77383874 8-11-10 120.27017278 + + 9-12-13 122.77358274 11-10-14 108.59123489 12- 5-19 108.75024127 12- 5-20 109.68861342 + + 12- 5-21 110.63740742 19- 5-20 109.80736312 19- 5-21 107.56910682 20- 5-21 110.34604203 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 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0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.11430395 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.448E-02 0.554E-02 0.613E-02 0.740E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540546. AND WROTE 28883447. INTEGRALS IN 86 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.62 SEC + SORT2 READ 28883447. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.91 SEC, REAL TIME: 1.42 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98022 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.7 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14659635 2141.190861 -0.23989 0.51516 -0.87468 0 start + 2 0.000D+00 0.608D-04 -648.14662713 2141.182145 -0.24027 0.51310 -0.87600 1 diag + 3 0.122D-03 0.786D-05 -648.14662698 2141.195884 -0.23855 0.51395 -0.87533 2 diag + 4 0.245D-04 0.130D-04 -648.14662752 2141.187387 -0.24018 0.51425 -0.87567 3 diag + 5 0.149D-04 0.239D-05 -648.14662753 2141.187000 -0.23962 0.51343 -0.87544 4 diag + 6 0.389D-05 0.139D-05 -648.14662754 2141.186990 -0.23989 0.51378 -0.87569 5 diag + 7 0.159D-05 0.254D-06 -648.14662754 2141.187282 -0.23981 0.51372 -0.87559 6 diag + 8 0.448D-06 0.156D-06 -648.14662754 2141.187151 -0.23988 0.51379 -0.87570 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146627538127 + Nuclear energy 778.11430395 + One-electron energy -2427.53273167 + Two-electron energy 1070.59357537 + SCF exchange energy -82.22306995 Factor= 0.2000 + Density functional -69.32177519 B88=-82.67593000 DIRAC=-74.58441388 LYP= -3.26373924 VWN5= -6.23538785 + Virial quotient -1.00514145 + !RKS STATE 1.1 Dipole moment -0.23987718 0.51378918 -0.87570150 + Dipole moment /Debye -0.60966705 1.30583631 -2.22566542 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198209 -19.195314 -19.147787 -19.147301 -10.337853 -10.333533 -10.272435 -10.222251 -10.210193 -10.206199 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204295 -10.201808 -10.194933 -1.119717 -1.110226 -1.036243 -1.026814 -0.878597 -0.788484 -0.782477 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747738 -0.680194 -0.643697 -0.610167 -0.588036 -0.528621 -0.506530 -0.495097 -0.482769 -0.469824 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467659 -0.456478 -0.450176 -0.446716 -0.414733 -0.405441 -0.400319 -0.389935 -0.379851 -0.365705 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360401 -0.321818 -0.309990 -0.285119 -0.281137 -0.270028 -0.257337 -0.061168 -0.016519 + + HOMO 47.1 -0.257337 = -7.0025eV + LUMO 48.1 -0.061168 = -1.6645eV + LUMO-HOMO 0.196169 = 5.3380eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.61 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1248.59 22.08 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 21.39 + REAL TIME * 1706.61 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1248.5 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 + 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 + 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 + 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 + 21 -648.14664670 -648.14662754 0.00001916 0.00037523 0.00131404 0.00002305 0.02108920 0.04341371 0.00947365 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14662754 + C 2.0914899567 -0.1653423463 0.3304615471 + C 0.7777233081 2.1126374194 -0.5897065050 + C 2.8256612703 0.9798121272 0.0320646019 + C 2.1655793588 2.1238732232 -0.4351405524 + C -3.6540785347 0.9314618388 -0.0192058681 + C 0.6905548622 -0.2035927772 0.1741804463 + C 0.0460599948 0.9630313673 -0.2858549150 + O 0.6491909178 -2.4856697071 0.9325558347 + O -1.9249858775 1.1609570057 1.6952716927 + O -1.3188323293 -1.5478373137 0.2875793780 + C 0.0434836191 -1.4923858227 0.5038319486 + C -2.2636771734 1.0498577517 0.5231163019 + O -1.3397164014 1.0257553470 -0.5376025257 + H -1.6413162439 -2.4381536108 0.5484392986 + H 2.5786887806 -1.0642146250 0.6898227157 + H 0.2424787238 2.9842905157 -0.9473840013 + H 3.9027324892 0.9810636481 0.1589251906 + H 2.7263659890 3.0213905501 -0.6748908878 + H -3.7878138655 -0.0757246966 -0.4284172847 + H -4.3758444201 1.1046130215 0.7794209905 + H -3.8115644246 1.6428570835 -0.8349474065 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000008375 -0.000009797 0.000001850 + 2 -0.000048065 -0.000008671 -0.000027041 + 3 -0.000013214 0.000026485 0.000045330 + 4 0.000031313 0.000004136 0.000070184 + 5 -0.000087260 0.000097226 -0.000039473 + 6 0.000018877 -0.000038448 -0.000030312 + 7 0.000077718 0.000015525 -0.000092378 + 8 0.000001938 -0.000032245 -0.000046310 + 9 0.000004699 0.000077577 -0.000007076 + 10 0.000018440 0.000000607 -0.000011454 + 11 -0.000043488 0.000020980 -0.000022009 + 12 -0.000070503 -0.000183656 0.000017727 + 13 -0.000092913 0.000037820 0.000101190 + 14 -0.000007020 0.000006186 -0.000007927 + 15 -0.000007768 0.000003637 0.000034697 + 16 0.000019043 -0.000014821 0.000035982 + 17 0.000007390 -0.000019131 -0.000034117 + 18 0.000009231 -0.000013421 -0.000025173 + 19 0.000003818 0.000048811 0.000002578 + 20 0.000063058 -0.000009603 0.000008140 + 21 0.000123082 -0.000009195 0.000025593 + + Nuclear force contribution to virial = -0.000584458 + Reading points 1 to 22 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 22 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.14664670 -648.14662754 0.00000000 + GX1 / ANGSTROM 2.09126904 2.09148996 2.09151952 -0.00001583 -0.00000000 + GY1 / ANGSTROM -0.16574799 -0.16534235 -0.16546909 -0.00001851 -0.00000000 + GZ1 / ANGSTROM 0.32881598 0.33046155 0.33020935 0.00000350 -0.00000000 + GX2 / ANGSTROM 0.77825296 0.77772331 0.77785675 -0.00009083 0.00000000 + GY2 / ANGSTROM 2.11400111 2.11263742 2.11257791 -0.00001639 0.00000000 + GZ2 / ANGSTROM -0.58833989 -0.58970650 -0.58987594 -0.00005110 0.00000000 + GX3 / ANGSTROM 2.82600728 2.82566127 2.82572517 -0.00002497 0.01283000 + GY3 / ANGSTROM 0.97905389 0.97981213 0.97970347 0.00005005 0.02556705 + GZ3 / ANGSTROM 0.03036344 0.03206460 0.03203318 0.00008566 0.03537195 + GX4 / ANGSTROM 2.16642521 2.16557936 2.16567585 0.00005917 0.04451290 + GY4 / ANGSTROM 2.12386419 2.12387322 2.12382197 0.00000782 0.04865339 + GZ4 / ANGSTROM -0.43563628 -0.43514055 -0.43511071 0.00013263 0.05743972 + GX5 / ANGSTROM -3.65256412 -3.65407853 -3.65413233 -0.00016490 0.07010416 + GY5 / ANGSTROM 0.92841927 0.93146184 0.93135680 0.00018373 0.07677412 + GZ5 / ANGSTROM -0.01966592 -0.01920587 -0.01935938 -0.00007459 0.09815633 + GX6 / ANGSTROM 0.69018490 0.69055486 0.69054373 0.00003567 0.11236917 + GY6 / ANGSTROM -0.20293037 -0.20359278 -0.20357973 -0.00007266 0.17917965 + GZ6 / ANGSTROM 0.17357651 0.17418045 0.17419132 -0.00005728 0.20068017 + GX7 / ANGSTROM 0.04624931 0.04605999 0.04612243 0.00014687 0.22100554 + GY7 / ANGSTROM 0.96465428 0.96303137 0.96296853 0.00002934 0.26051703 + GZ7 / ANGSTROM -0.28504748 -0.28585492 -0.28610809 -0.00017457 0.26696731 + GX8 / ANGSTROM 0.64607850 0.64919092 0.64914696 0.00000366 0.27177066 + GY8 / ANGSTROM -2.48506684 -2.48566971 -2.48542735 -0.00006093 0.30731485 + GZ8 / ANGSTROM 0.93187168 0.93255583 0.93332369 -0.00008751 0.32044832 + GX9 / ANGSTROM -1.92777580 -1.92498588 -1.92459881 0.00000888 0.33957890 + GY9 / ANGSTROM 1.16257618 1.16095701 1.16103713 0.00014660 0.35296212 + GZ9 / ANGSTROM 1.70016291 1.69527169 1.69450906 -0.00001337 0.36903221 + GX10 / ANGSTROM -1.32059990 -1.31883233 -1.31892310 0.00003485 0.42583123 + GY10 / ANGSTROM -1.54466082 -1.54783731 -1.54760152 0.00000115 0.45584735 + GZ10 / ANGSTROM 0.28605697 0.28757938 0.28840766 -0.00002164 0.51931244 + GX11 / ANGSTROM 0.04162690 0.04348362 0.04345900 -0.00008218 0.57434966 + GY11 / ANGSTROM -1.49092832 -1.49238582 -1.49224960 0.00003965 0.72955392 + GZ11 / ANGSTROM 0.50322750 0.50383195 0.50434192 -0.00004159 0.85274861 + GX12 / ANGSTROM -2.26424711 -2.26367717 -2.26348204 -0.00013323 1.07209391 + GY12 / ANGSTROM 1.05140062 1.04985775 1.04982047 -0.00034706 1.15973585 + GZ12 / ANGSTROM 0.52736881 0.52311630 0.52241479 0.00003350 1.31324916 + GX13 / ANGSTROM -1.33997667 -1.33971640 -1.33955100 -0.00017558 1.65371304 + GY13 / ANGSTROM 1.02990624 1.02575535 1.02559842 0.00007147 2.10368450 + GZ13 / ANGSTROM -0.53241249 -0.53760253 -0.53836746 0.00019122 2.13482800 + GX14 / ANGSTROM -1.64462571 -1.64131624 -1.64148670 -0.00001327 2.18168680 + GY14 / ANGSTROM -2.43409928 -2.43815361 -2.43781899 0.00001169 2.36598725 + GZ14 / ANGSTROM 0.54786387 0.54843930 0.54947415 -0.00001498 3.08140530 + GX15 / ANGSTROM 2.57801588 2.57868878 2.57870207 -0.00001468 3.23078468 + GY15 / ANGSTROM -1.06488762 -1.06421463 -1.06448307 0.00000687 3.71403759 + GZ15 / ANGSTROM 0.68801064 0.68982272 0.68922173 0.00006557 3.87357626 + GX16 / ANGSTROM 0.24285090 0.24247872 0.24265616 0.00003599 4.15187052 + GY16 / ANGSTROM 2.98653399 2.98429052 2.98424660 -0.00002801 4.50190027 + GZ16 / ANGSTROM -0.94338157 -0.94738400 -0.94769037 0.00006800 4.80461644 + GX17 / ANGSTROM 3.90323613 3.90273249 3.90275247 0.00001396 4.98428437 + GY17 / ANGSTROM 0.97940287 0.98106365 0.98099949 -0.00003615 5.11423639 + GZ17 / ANGSTROM 0.15594005 0.15892519 0.15924230 -0.00006447 5.59306615 + GX18 / ANGSTROM 2.72781727 2.72636599 2.72647754 0.00001744 5.61349019 + GY18 / ANGSTROM 3.02082928 3.02139055 3.02143261 -0.00002536 6.33027319 + GZ18 / ANGSTROM -0.67607982 -0.67489089 -0.67446652 -0.00004757 6.55691305 + GX19 / ANGSTROM -3.78271871 -3.78781387 -3.78715639 0.00000721 7.03262837 + GY19 / ANGSTROM -0.08141562 -0.07572470 -0.07483837 0.00009224 7.11823645 + GZ19 / ANGSTROM -0.42296463 -0.42841728 -0.43116007 0.00000487 7.25589681 + GX20 / ANGSTROM -4.37787977 -4.37584442 -4.37559165 0.00011916 7.40496079 + GY20 / ANGSTROM 1.10489225 1.10461302 1.10166840 -0.00001815 7.51425212 + GZ20 / ANGSTROM 0.77472080 0.77942099 0.78015154 0.00001538 8.48077557 + GX21 / ANGSTROM -3.80544650 -3.81156442 -3.81353563 0.00023259 8.66878863 + GY21 / ANGSTROM 1.63288268 1.64285708 1.64491594 -0.00001738 9.01273910 + GZ21 / ANGSTROM -0.84193108 -0.83494741 -0.83286216 0.00004836 11.15849481 + Convergence: 0.00000000 (line search) 0.01140274 0.00038527 (total) + + Geometry written to block 23 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 23 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.952399098 -0.312691268 0.624005237 + 2 C 6.00 1.469936228 3.992193680 -1.114703976 + 3 C 6.00 5.339846685 1.851371256 0.060533930 + 4 C 6.00 4.092534247 4.013441867 -0.822240070 + 5 C 6.00 -6.905309359 1.760009279 -0.036583927 + 6 C 6.00 1.304938540 -0.384709932 0.329173890 + 7 C 6.00 0.087158761 1.819746787 -0.540665926 + 8 O 8.00 1.226709973 -4.696777015 1.763726170 + 9 O 8.00 -3.636964655 2.194042206 3.202158052 + 10 O 8.00 -2.492403450 -2.924543024 0.545011487 + 11 C 6.00 0.082125609 -2.819943062 0.953068110 + 12 C 6.00 -4.277361159 1.983873168 0.987220881 + 13 O 8.00 -2.531384527 1.938100128 -1.017367060 + 14 H 1.00 -3.101960316 -4.606810258 1.038355660 + 15 H 1.00 4.873040678 -2.011581478 1.302440315 + 16 H 1.00 0.458553694 5.639408777 -1.790875253 + 17 H 1.00 7.375133324 1.853820369 0.300924341 + 18 H 1.00 5.152295847 5.709680156 -1.274557014 + 19 H 1.00 -7.156688392 -0.141424019 -0.814774458 + 20 H 1.00 -8.268669879 2.081851564 1.474272761 + 21 H 1.00 -7.206537930 3.108440634 -1.573881390 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631668164 1- 6 2.664800108 1-15 2.047946049 2- 4 2.638940505 2- 7 2.638393206 + ( 1.392618814) ( 1.410151484) ( 1.083726374) ( 1.396467171) ( 1.396177553) + + 2-16 2.047784120 3- 4 2.647570128 3-17 2.049435349 4-18 2.050587623 5-12 2.829205377 + ( 1.083640685) ( 1.401033771) ( 1.084514478) ( 1.085124235) ( 1.497151005) + + 5-19 2.069835865 5-20 2.060345189 5-21 2.066951683 6- 7 2.664439589 6-11 2.795509946 + ( 1.095309966) ( 1.090287717) ( 1.093783723) ( 1.409960705) ( 1.479320151) + + 7-13 2.664211034 8-11 2.343020603 9-12 2.315216054 10-11 2.608764313 10-14 1.856063332 + ( 1.409839759) ( 1.239873103) ( 1.225159570) ( 1.380498618) ( 0.982186414) + + 12-13 2.658740752 + ( 1.406945011) + + Bond angles + + 1- 3- 4 119.63916513 1- 3-17 119.96300560 1- 6- 7 117.89382032 1- 6-11 115.68510687 + + 2- 4- 3 119.90581209 2- 4-18 119.72401309 2- 7- 6 120.84639934 2- 7-13 116.07881105 + + 3- 1- 6 121.48775819 3- 1-15 121.06992915 3- 4-18 120.36980368 4- 2- 7 120.22320334 + + 4- 2-16 121.39601671 4- 3-17 120.39758011 5-12- 9 127.61165207 5-12-13 109.62000681 + + 6- 1-15 117.44205145 6- 7-13 122.98245591 6-11- 8 124.14787027 6-11-10 115.57545408 + + 7- 2-16 118.38056215 7- 6-11 126.41793075 7-13-12 120.75024700 8-11-10 120.27149931 + + 9-12-13 122.76703037 11-10-14 108.59455014 12- 5-19 108.75663356 12- 5-20 109.68950023 + + 12- 5-21 110.66417755 19- 5-20 109.80574085 19- 5-21 107.57618960 20- 5-21 110.30715599 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.12625767 + + + Eigenvalues of metric + + 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540546. AND WROTE 28883900. INTEGRALS IN 86 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 4.50 SEC + SORT2 READ 28883900. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.95 SEC, REAL TIME: 1.92 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98346 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.14662495 2141.212295 -0.24045 0.51387 -0.87544 0 start + 2 0.000D+00 0.152D-04 -648.14662697 2141.211921 -0.24029 0.51383 -0.87518 1 diag + 3 0.266D-04 0.191D-05 -648.14662696 2141.211591 -0.24056 0.51387 -0.87618 2 diag + 4 0.552D-05 0.353D-05 -648.14662700 2141.212137 -0.24030 0.51383 -0.87537 3 diag + 5 0.347D-05 0.320D-06 -648.14662700 2141.211898 -0.24036 0.51383 -0.87544 4 diag + 6 0.581D-06 0.187D-06 -648.14662700 2141.212085 -0.24030 0.51385 -0.87541 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.146626995532 + Nuclear energy 778.12625767 + One-electron energy -2427.55717811 + Two-electron energy 1070.60604269 + SCF exchange energy -82.22303653 Factor= 0.2000 + Density functional -69.32174924 B88=-82.67589700 DIRAC=-74.58438094 LYP= -3.26374025 VWN5= -6.23538592 + Virial quotient -1.00514166 + !RKS STATE 1.1 Dipole moment -0.24029744 0.51384548 -0.87540741 + Dipole moment /Debye -0.61073516 1.30597939 -2.22491798 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.198193 -19.195291 -19.147809 -19.147323 -10.337841 -10.333516 -10.272429 -10.222239 -10.210192 -10.206189 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.204284 -10.201806 -10.194937 -1.119710 -1.110225 -1.036236 -1.026815 -0.878586 -0.788469 -0.782452 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.747731 -0.680186 -0.643682 -0.610159 -0.588028 -0.528615 -0.506528 -0.495115 -0.482769 -0.469810 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.467653 -0.456478 -0.450171 -0.446698 -0.414707 -0.405443 -0.400319 -0.389936 -0.379844 -0.365704 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.360393 -0.321821 -0.309980 -0.285120 -0.281136 -0.270021 -0.257339 -0.061160 -0.016511 + + HOMO 47.1 -0.257339 = -7.0025eV + LUMO 48.1 -0.061160 = -1.6643eV + LUMO-HOMO 0.196178 = 5.3383eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.63 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 1303.77 20.01 22.08 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 + REAL TIME * 1771.45 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1303.7 SEC + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 + 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 + 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 + 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 + 21 -648.14664670 -648.14662754 0.00001916 0.00037523 0.00131404 0.00002305 0.02108920 0.04341371 0.00947365 + 22 -648.14662754 -648.14662700 0.00000054 0.00023990 0.00038033 0.00000667 0.00734407 0.01140274 0.00248828 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14662700 + C 2.0915195235 -0.1654690923 0.3302093499 + C 0.7778567506 2.1125779093 -0.5898759390 + C 2.8257251655 0.9797034739 0.0320331762 + C 2.1656758505 2.1238219656 -0.4351107053 + C -3.6541323338 0.9313567981 -0.0193593806 + C 0.6905437347 -0.2035797281 0.1741913204 + C 0.0461224298 0.9629685260 -0.2861080856 + O 0.6491469599 -2.4854273521 0.9333236923 + O -1.9245988056 1.1610371312 1.6945090605 + O -1.3189231015 -1.5476015152 0.2884076576 + C 0.0434590008 -1.4922495989 0.5043419223 + C -2.2634820402 1.0498204658 0.5224147905 + O -1.3395509989 1.0255984168 -0.5383674615 + H -1.6414867025 -2.4378189947 0.5494741502 + H 2.5787020651 -1.0644830723 0.6892217307 + H 0.2426561639 2.9842465969 -0.9476903681 + H 3.9027524686 0.9809994890 0.1592423029 + H 2.7264775361 3.0214326091 -0.6744665232 + H -3.7871563891 -0.0748383678 -0.4311600737 + H -4.3755916487 1.1016684004 0.7801515448 + H -3.8135356284 1.6449159390 -0.8328621614 + + ********************************************************************************************************************************** diff --git a/kml-molpro-2012.1/b3lyp/aspirin.out b/kml-molpro-2012.1/b3lyp/aspirin.out new file mode 100644 index 0000000..9feb503 --- /dev/null +++ b/kml-molpro-2012.1/b3lyp/aspirin.out @@ -0,0 +1,1447 @@ + + Primary working directories : /lustre/scratch/tmp/pbs.5855601.nova + Secondary working directories : /lustre/scratch/tmp/pbs.5855601.nova + Wavefunction directory : /home/langner/wfu/ + Main file repository : /lustre/scratch/tmp/pbs.5855601.nova/ + + SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a + ARCHNAME : Linux/x86_64 + FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort + FCVERSION : 13.1.3 + BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : dmwwroc + + Nodes nprocs + wn448 1 + + Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,aspirin qmspeedtest + gprint,basis,orbital + basis=6-31g + geomtyp=xyz + geometry={ + C, 2.056390000, -0.165430000, 0.397270000 + C, 0.688900000, 2.028540000, -0.648160000 + C, 2.740710000, 1.023270000, 0.125330000 + C, 2.057340000, 2.117820000, -0.400160000 + C, -3.593960000, 1.032090000, 0.045890000 + C, 0.677380000, -0.275070000, 0.150970000 + C, 0.002740000, 0.842340000, -0.358870000 + O, 0.632930000, -2.545260000, 0.933600000 + O, -1.764520000, 1.432520000, 1.565710000 + O, -1.248940000, -1.684110000, 0.129750000 + C, 0.052780000, -1.588810000, 0.449580000 + C, -2.151990000, 1.128410000, 0.445130000 + O, -1.361670000, 0.828320000, -0.658250000 + H, -1.476520000, -2.601110000, 0.392320000 + H, 2.609480000, -1.011730000, 0.802840000 + H, 0.157080000, 2.882660000, -1.058230000 + H, 3.807770000, 1.091260000, 0.323640000 + H, 2.590440000, 3.040810000, -0.614050000 + H, -3.816400000, 0.020490000, -0.302870000 + H, -4.224800000, 1.245910000, 0.914400000 + H, -3.812960000, 1.765760000, -0.733320000 + } + optg,procedure=rundft + rundft={ks,b3lyp} + + Variables initialized (774), CPU time= 0.01 sec + Commands initialized (547), CPU time= 0.00 sec, 516 directives. + Default parameters read. Elapsed time= 0.37 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked 19 Sep 2013 14:11:18 + + + ********************************************************************************************************************************** + LABEL * aspirin qmspeedtest + Linux-2.6.18-348.3.1.el5/wn448(x86_64) 64 bit serial version DATE: 06-Jan-14 TIME: 08:38:24 + ********************************************************************************************************************************** + + SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a + ********************************************************************************************************************************** + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = 6-31G + SETTING GEOMTYP = XYZ + + + PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner + + + BFGS update of hessian + + Geometry optimization using procedure=RUNDFT + + Running procedure=RUNDFT + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S 6-31G selected for orbital group 1 + Library entry C P 6-31G selected for orbital group 1 + Library entry O S 6-31G selected for orbital group 2 + Library entry O P 6-31G selected for orbital group 2 + Library entry H S 6-31G selected for orbital group 5 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.886013919 -0.312617394 0.750731500 + 2 C 6.00 1.301832332 3.833385047 -1.224844889 + 3 C 6.00 5.179191306 1.933700058 0.236839376 + 4 C 6.00 3.887809159 4.002099796 -0.756192809 + 5 C 6.00 -6.791600127 1.950367443 0.086719532 + 6 C 6.00 1.280062687 -0.519806967 0.285291954 + 7 C 6.00 0.005177850 1.591791910 -0.678166017 + 8 O 8.00 1.196064360 -4.809844333 1.764248316 + 9 O 8.00 -3.334459553 2.707070478 2.958763101 + 10 O 8.00 -2.360154555 -3.182506675 0.245191966 + 11 C 6.00 0.099739745 -3.002415775 0.849583074 + 12 C 6.00 -4.066671738 2.132385864 0.841173793 + 13 O 8.00 -2.573183381 1.565297949 -1.243912226 + 14 H 1.00 -2.790218428 -4.915385538 0.741377356 + 15 H 1.00 4.931202545 -1.911892619 1.517147727 + 16 H 1.00 0.296838181 5.447437930 -1.999764884 + 17 H 1.00 7.195642471 2.062182538 0.611590965 + 18 H 1.00 4.895222160 5.746298118 -1.160386331 + 19 H 1.00 -7.211950808 0.038720488 -0.572341353 + 20 H 1.00 -7.983714960 2.354428684 1.727965575 + 21 H 1.00 -7.205450150 3.336802814 -1.385773967 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.642410824 1- 6 2.655285920 1-15 2.058517511 2- 4 2.633510127 2- 7 2.646679132 + ( 1.398303585) ( 1.405116792) ( 1.089320551) ( 1.393593539) ( 1.400562276) + + 2-16 2.053212350 3- 4 2.632880218 3-17 2.054999223 4-18 2.054380964 5-12 2.833296078 + ( 1.086513181) ( 1.393260205) ( 1.087458753) ( 1.087131585) ( 1.499315711) + + 5-19 2.065296595 5-20 2.068354861 5-21 2.064391432 6- 7 2.648099776 6-11 2.806231139 + ( 1.092907888) ( 1.094526253) ( 1.092428896) ( 1.401314049) ( 1.484993562) + + 7-13 2.639832824 8-11 2.303331969 9-12 2.313132414 10-11 2.539449017 10-14 1.853111985 + ( 1.396939366) ( 1.218870783) ( 1.224056955) ( 1.343818543) ( 0.980624628) + + 12-13 2.626724173 + ( 1.390002567) + + Bond angles + + 1- 3- 4 120.07641087 1- 3-17 119.86100173 1- 6- 7 118.29708144 1- 6-11 116.52420615 + + 2- 4- 3 119.89550655 2- 4-18 120.05964431 2- 7- 6 120.97358948 2- 7-13 116.27901085 + + 3- 1- 6 120.83337383 3- 1-15 118.97138449 3- 4-18 120.04467787 4- 2- 7 119.90586473 + + 4- 2-16 119.83089169 4- 3-17 120.06253932 5-12- 9 124.34469660 5-12-13 108.75879294 + + 6- 1-15 120.19508437 6- 7-13 122.69678359 6-11- 8 125.01994397 6-11-10 114.98062627 + + 7- 2-16 120.26155223 7- 6-11 125.17732580 7-13-12 112.52261609 8-11-10 119.99502020 + + 9-12-13 126.89495812 11-10-14 103.14379022 12- 5-19 109.88800321 12- 5-20 109.29725536 + + 12- 5-21 109.85201188 19- 5-20 108.46529392 19- 5-21 110.68393213 20- 5-21 108.61755860 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 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0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 782.66116262 + + + Eigenvalues of metric + + 1 0.537E-03 0.181E-02 0.306E-02 0.427E-02 0.558E-02 0.603E-02 0.735E-02 0.897E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43501814. AND WROTE 27509400. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.86 SEC + SORT2 READ 27509400. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.87 SEC, REAL TIME: 1.53 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.49 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 8.59 8.49 + REAL TIME * 12.18 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96836 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.8 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=O basis=cc-pVTZ lmin=0 lmax=1 + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=O basis=cc-pVTZ lmin=0 lmax=1 + Atom=H basis=cc-pVTZ lmin=0 lmax=1 + + Orbital guess generated from atomic densities. Full valence occupancy: 47 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -647.80853307 2168.258610 -1.13121 0.59483 -1.68414 0 start + 2 0.000D+00 0.931D-02 -647.20793890 2138.415612 2.41298 0.09274 2.09896 1 diag + 3 0.290D-01 0.166D-01 -648.06045777 2142.138357 -0.89876 0.60438 -1.83600 2 diag + 4 0.206D-01 0.462D-02 -648.13495645 2149.703006 -0.05416 0.44863 -0.66598 3 diag + 5 0.538D-02 0.884D-03 -648.13695746 2150.153153 -0.16335 0.49830 -0.81342 4 diag + 6 0.103D-02 0.360D-03 -648.13740403 2149.896709 -0.15721 0.46115 -0.78693 5 diag + 7 0.488D-03 0.904D-04 -648.13743451 2149.809284 -0.16090 0.48149 -0.80211 6 diag + 8 0.123D-03 0.260D-04 -648.13743686 2149.799898 -0.16379 0.47382 -0.80015 7 diag + 9 0.393D-04 0.109D-04 -648.13743730 2149.811235 -0.16369 0.47517 -0.80278 8 diag + 10 0.150D-04 0.322D-05 -648.13743733 2149.811485 -0.16393 0.47615 -0.80278 9 orth + 11 0.436D-05 0.996D-06 -648.13743734 2149.811226 -0.16390 0.47573 -0.80268 9 diag + 12 0.148D-05 0.461D-06 -648.13743734 2149.811262 -0.16395 0.47583 -0.80270 9 diag + 13 0.529D-06 0.746D-07 -648.13743734 2149.811183 -0.16394 0.47581 -0.80275 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.137437338026 + Nuclear energy 782.66116262 + One-electron energy -2436.33421374 + Two-electron energy 1074.90559130 + SCF exchange energy -82.28772543 Factor= 0.2000 + Density functional -69.36997751 B88=-82.73157361 DIRAC=-74.64439529 LYP= -3.26713409 VWN5= -6.23849614 + Virial quotient -1.00463313 + !RKS STATE 1.1 Dipole moment -0.16394106 0.47581186 -0.80274526 + Dipole moment /Debye -0.41666933 1.20931390 -2.04024129 + + ELECTRON ORBITALS + ================= + + + Orb Occ Energy Couls-En Coefficients + + 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 2 1s + 2 1s 2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 3 1s 3 1s + 3 1s 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 4 1s 4 1s 4 1s + 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 5 1s 5 1s 5 1s 5 2px + 5 2py 5 2pz 5 2px 5 2py 5 2pz 6 1s 6 1s 6 1s 6 2px 6 2py + 6 2pz 6 2px 6 2py 6 2pz 7 1s 7 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1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS INT + CPU TIMES * 30.95 22.35 8.49 + REAL TIME * 41.28 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + Geometry written to block 1 of record 700 + + *** Long output written to logfile /home/langner/qmspeedtest/kml-molpro/b3lyp/aspirin.log *** + + + Making model hessian for cartesian coordinates + + Quadratic Steepest Descent - Minimum Search + + ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time + 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 92.22 + 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 152.73 + no convergence in dis1, ss= 0.220856172377072 + 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 213.33 + 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 276.69 + 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 334.12 + 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 390.80 + 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 447.57 + 8 -648.14657576 -648.14660830 -0.00003254 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0.00513093 959.32 + 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 1014.77 + 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 1070.88 + 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 1130.99 + no convergence in dis1, ss= 0.305342671706296 + no convergence in dis1, ss= 0.274565647098030 + 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 1187.02 + 21 -648.14664670 -648.14662754 0.00001916 0.00037523 0.00131404 0.00002305 0.02108920 0.04341371 0.00947365 1248.49 + 22 -648.14662754 -648.14662700 0.00000054 0.00023990 0.00038033 0.00000667 0.00734407 0.01140274 0.00248828 1303.67 + + END OF GEOMETRY OPTIMIZATION. + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.14662700 + C 2.0915195235 -0.1654690923 0.3302093499 + C 0.7778567506 2.1125779093 -0.5898759390 + C 2.8257251655 0.9797034739 0.0320331762 + C 2.1656758505 2.1238219656 -0.4351107053 + C -3.6541323338 0.9313567981 -0.0193593806 + C 0.6905437347 -0.2035797281 0.1741913204 + C 0.0461224298 0.9629685260 -0.2861080856 + O 0.6491469599 -2.4854273521 0.9333236923 + O -1.9245988056 1.1610371312 1.6945090605 + O -1.3189231015 -1.5476015152 0.2884076576 + C 0.0434590008 -1.4922495989 0.5043419223 + C -2.2634820402 1.0498204658 0.5224147905 + O -1.3395509989 1.0255984168 -0.5383674615 + H -1.6414867025 -2.4378189947 0.5494741502 + H 2.5787020651 -1.0644830723 0.6892217307 + H 0.2426561639 2.9842465969 -0.9476903681 + H 3.9027524686 0.9809994890 0.1592423029 + H 2.7264775361 3.0214326091 -0.6744665232 + H -3.7871563891 -0.0748383678 -0.4311600737 + H -4.3755916487 1.1016684004 0.7801515448 + H -3.8135356284 1.6449159390 -0.8328621614 + + ********************************************************************************************************************************** + + Geometry written to block 1 of record 700 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.63 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL OPTG KS KS KS KS KS KS KS KS KS + CPU TIMES * 1303.77 20.02 22.08 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 + REAL TIME * 1771.57 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + KS-SCF KS-SCF KS-SCF KS-SCF 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0.000004767950 0.000028438613 + 0.000014465714 0.000089971420 0.000029508676 + 0.000044095989 -0.000002989909 -0.000033406391 + 0.000006640658 0.000070827554 0.000197941484 + 0.000000916073 -0.000036438283 0.000008475897 + 0.000036313952 0.000086907514 0.000053089694 + 0.000033804932 0.000023813245 -0.000009406338 + -0.000041148192 0.000006436857 -0.000074534672 + -0.000165178897 -0.000244118174 -0.000030703084 + 0.000127048735 -0.000028041541 -0.000313083169 + -0.000005172089 -0.000034393663 0.000005011159 + -0.000006372828 -0.000007869933 -0.000011278373 + -0.000000137364 0.000051541659 -0.000008343255 + 0.000001837104 -0.000014715019 -0.000021943575 + 0.000003009784 -0.000012149411 -0.000028281783 + -0.000045501145 -0.000063393580 0.000038946100 + -0.000060242598 0.000026954780 0.000042571429 + 0.000044629376 0.000127430973 0.000069512498 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000030565543 0.000000323311 -0.000006529028 + -0.000242963994 -0.000044273439 -0.000023089635 + -0.000035653190 0.000058147258 0.000093400184 + 0.000113032705 -0.000006857905 0.000128132915 + -0.000312580508 0.000124945193 -0.000289007011 + 0.000061109177 -0.000107483895 -0.000023716438 + 0.000287879590 -0.000042504613 -0.000563325287 + 0.000065906936 -0.000152383047 -0.000069275584 + 0.000075062187 0.000113045801 0.000186476246 + 0.000041522732 0.000030445500 -0.000108625431 + -0.000202258220 0.000074776781 0.000045880243 + 0.000097107550 -0.000003671814 0.000060639925 + -0.000457784773 0.000103664433 0.000564153547 + -0.000019763137 0.000083936845 0.000049166570 + -0.000016799640 0.000046356914 0.000037613840 + -0.000029065146 -0.000072198856 0.000104568243 + 0.000013968688 -0.000015022547 -0.000053325620 + 0.000032332280 -0.000027900756 -0.000065931664 + 0.000013831423 0.000236942078 -0.000017679886 + 0.000159131945 -0.000183540557 -0.000011213620 + 0.000325417854 -0.000216746685 -0.000038312510 + + + + + + + + + + + + + + + + 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-0.000009603071 0.000008139930 + 0.000123081823 -0.000009195283 0.000025592951 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 2012.1 + + 2014-01-06T08:38:24 + + + + + + Linux-2.6.18-348.3.1.el5/wn448(x86_64) 64 bit serial version + + + + + + + + + + + + +

***,aspirin qmspeedtest

+

gprint,basis,orbital

+

basis=6-31g

+

geomtyp=xyz

+

geometry={

+

C, 2.056390000, -0.165430000, 0.397270000

+

C, 0.688900000, 2.028540000, -0.648160000

+

C, 2.740710000, 1.023270000, 0.125330000

+

C, 2.057340000, 2.117820000, -0.400160000

+

C, -3.593960000, 1.032090000, 0.045890000

+

C, 0.677380000, -0.275070000, 0.150970000

+

C, 0.002740000, 0.842340000, -0.358870000

+

O, 0.632930000, -2.545260000, 0.933600000

+

O, -1.764520000, 1.432520000, 1.565710000

+

O, -1.248940000, -1.684110000, 0.129750000

+

C, 0.052780000, -1.588810000, 0.449580000

+

C, -2.151990000, 1.128410000, 0.445130000

+

O, -1.361670000, 0.828320000, -0.658250000

+

H, -1.476520000, -2.601110000, 0.392320000

+

H, 2.609480000, -1.011730000, 0.802840000

+

H, 0.157080000, 2.882660000, -1.058230000

+

H, 3.807770000, 1.091260000, 0.323640000

+

H, 2.590440000, 3.040810000, -0.614050000

+

H, -3.816400000, 0.020490000, -0.302870000

+

H, -4.224800000, 1.245910000, 0.914400000

+

H, -3.812960000, 1.765760000, -0.733320000

+

}

+

optg,procedure=rundft

+

rundft={ks,b3lyp}

+ + diff --git a/kml-molpro-2012.1/hf/aspirin.inp b/kml-molpro-2012.1/hf/aspirin.inp new file mode 100644 index 0000000..c4e3807 --- /dev/null +++ b/kml-molpro-2012.1/hf/aspirin.inp @@ -0,0 +1,29 @@ +***, aspirin qmspeedtest +gprint,basis,orbital +basis=6-31g +geomtyp=xyz +geometry={ +C, 2.056390000, -0.165430000, 0.397270000 +C, 0.688900000, 2.028540000, -0.648160000 +C, 2.740710000, 1.023270000, 0.125330000 +C, 2.057340000, 2.117820000, -0.400160000 +C, -3.593960000, 1.032090000, 0.045890000 +C, 0.677380000, -0.275070000, 0.150970000 +C, 0.002740000, 0.842340000, -0.358870000 +O, 0.632930000, -2.545260000, 0.933600000 +O, -1.764520000, 1.432520000, 1.565710000 +O, -1.248940000, -1.684110000, 0.129750000 +C, 0.052780000, -1.588810000, 0.449580000 +C, -2.151990000, 1.128410000, 0.445130000 +O, -1.361670000, 0.828320000, -0.658250000 +H, -1.476520000, -2.601110000, 0.392320000 +H, 2.609480000, -1.011730000, 0.802840000 +H, 0.157080000, 2.882660000, -1.058230000 +H, 3.807770000, 1.091260000, 0.323640000 +H, 2.590440000, 3.040810000, -0.614050000 +H, -3.816400000, 0.020490000, -0.302870000 +H, -4.224800000, 1.245910000, 0.914400000 +H, -3.812960000, 1.765760000, -0.733320000 +} +optg,procedure=runhf +runhf={hf} diff --git a/kml-molpro-2012.1/hf/aspirin.log b/kml-molpro-2012.1/hf/aspirin.log new file mode 100644 index 0000000..a7e6acd --- /dev/null +++ b/kml-molpro-2012.1/hf/aspirin.log @@ -0,0 +1,7264 @@ +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.007525423 -0.007271757 0.000921322 + 2 0.000243753 0.004170923 -0.002667800 + 3 -0.001352128 0.006516979 -0.002730394 + 4 0.001137262 0.000234011 0.000213038 + 5 0.007994359 -0.001820509 -0.010073009 + 6 -0.007209151 0.001021274 -0.001367534 + 7 -0.024792023 -0.007390529 0.018827027 + 8 0.000095330 -0.005357893 0.002106987 + 9 -0.004262827 0.010840218 0.038608073 + 10 0.001770140 0.038423610 -0.015735600 + 11 -0.013182598 -0.020218189 0.003736964 + 12 0.031108877 -0.000417729 -0.009020136 + 13 -0.011228206 -0.012078496 -0.042600891 + 14 0.013073678 -0.020750949 0.011070274 + 15 0.010943709 -0.008201838 0.005167890 + 16 -0.002319192 0.011355570 -0.004363718 + 17 0.011343286 0.001399438 0.001932743 + 18 0.006037856 0.009096696 -0.001734649 + 19 -0.003307941 -0.009447973 0.001899932 + 20 -0.007005105 0.001288862 0.008013048 + 21 -0.001563658 0.008608281 -0.002203566 + + Nuclear force contribution to virial = 0.486442213 + Reading points 1 to 1 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + No hessian update for point 1 + + Quadratic Steepest Descent - Minimum Search + + Optimization point 1 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree 0.00000000 -644.66120361 0.00000000 + GX1 / ANGSTROM 0.00000000 2.05639000 2.07603120 -0.01422099 -0.00000000 + GY1 / ANGSTROM 0.00000000 -0.16543000 -0.15567700 -0.01374163 -0.00000000 + GZ1 / ANGSTROM 0.00000000 0.39727000 0.38383160 0.00174105 -0.00000000 + GX2 / ANGSTROM 0.00000000 0.68890000 0.72456514 0.00046063 -0.00000000 + GY2 / ANGSTROM 0.00000000 2.02854000 2.02486479 0.00788190 -0.00000000 + GZ2 / ANGSTROM 0.00000000 -0.64816000 -0.64530744 -0.00504141 -0.00000000 + GX3 / ANGSTROM 0.00000000 2.74071000 2.76680780 -0.00255515 0.01247077 + GY3 / ANGSTROM 0.00000000 1.02327000 1.01593868 0.01231531 0.02466686 + GZ3 / ANGSTROM 0.00000000 0.12533000 0.11979498 -0.00515970 0.03500946 + GX4 / ANGSTROM 0.00000000 2.05734000 2.08700313 0.00214911 0.04442882 + GY4 / ANGSTROM 0.00000000 2.11782000 2.10649379 0.00044222 0.04958776 + GZ4 / ANGSTROM 0.00000000 -0.40016000 -0.40479596 0.00040258 0.05345663 + GX5 / ANGSTROM 0.00000000 -3.59396000 -3.64430319 0.01510715 0.07302286 + GY5 / ANGSTROM 0.00000000 1.03209000 1.02951740 -0.00344026 0.07963338 + GZ5 / ANGSTROM 0.00000000 0.04589000 0.05137816 -0.01903523 0.09956416 + GX6 / ANGSTROM 0.00000000 0.67738000 0.70295145 -0.01362332 0.10107486 + GY6 / ANGSTROM 0.00000000 -0.27507000 -0.25677016 0.00192993 0.18516938 + GZ6 / ANGSTROM 0.00000000 0.15097000 0.14972730 -0.00258426 0.20223605 + GX7 / ANGSTROM 0.00000000 0.00274000 0.03554407 -0.04685013 0.20582010 + GY7 / ANGSTROM 0.00000000 0.84234000 0.86348618 -0.01396608 0.22480333 + GZ7 / ANGSTROM 0.00000000 -0.35887000 -0.34105759 0.03557793 0.26472060 + GX8 / ANGSTROM 0.00000000 0.63293000 0.68403061 0.00018015 0.27014855 + GY8 / ANGSTROM 0.00000000 -2.54526000 -2.50647842 -0.01012495 0.30964878 + GZ8 / ANGSTROM 0.00000000 0.93360000 0.91659907 0.00398163 0.33861154 + GX9 / ANGSTROM 0.00000000 -1.76452000 -1.80670510 -0.00805558 0.35287350 + GY9 / ANGSTROM 0.00000000 1.43252000 1.40781793 0.02048504 0.35928757 + GZ9 / ANGSTROM 0.00000000 1.56571000 1.55856020 0.07295868 0.41486675 + GX10 / ANGSTROM 0.00000000 -1.24894000 -1.23852726 0.00334508 0.43700079 + GY10 / ANGSTROM 0.00000000 -1.68411000 -1.69875915 0.07261010 0.46379359 + GZ10 / ANGSTROM 0.00000000 0.12975000 0.15847961 -0.02973597 0.51309855 + GX11 / ANGSTROM 0.00000000 0.05278000 0.07651055 -0.02491150 0.59017318 + GY11 / ANGSTROM 0.00000000 -1.58881000 -1.56268339 -0.03820684 0.72295931 + GZ11 / ANGSTROM 0.00000000 0.44958000 0.44602253 0.00706184 0.85441753 + GX12 / ANGSTROM 0.00000000 -2.15199000 -2.21237980 0.05878726 1.09295119 + GY12 / ANGSTROM 0.00000000 1.12841000 1.12589558 -0.00078939 1.16924998 + GZ12 / ANGSTROM 0.00000000 0.44513000 0.45726634 -0.01704559 1.41006043 + GX13 / ANGSTROM 0.00000000 -1.36167000 -1.34308263 -0.02121823 1.68758120 + GY13 / ANGSTROM 0.00000000 0.82832000 0.86293683 -0.02282505 2.12584008 + GZ13 / ANGSTROM 0.00000000 -0.65825000 -0.58763095 -0.08050402 2.17731864 + GX14 / ANGSTROM 0.00000000 -1.47652000 -1.52495382 0.02470567 2.22436536 + GY14 / ANGSTROM 0.00000000 -2.60111000 -2.59009762 -0.03921361 2.42596054 + GZ14 / ANGSTROM 0.00000000 0.39232000 0.39604149 0.02091979 3.16601893 + GX15 / ANGSTROM 0.00000000 2.60948000 2.59068211 0.02068061 3.30821187 + GY15 / ANGSTROM 0.00000000 -1.01173000 -1.01428584 -0.01549923 3.70484485 + GZ15 / ANGSTROM 0.00000000 0.80284000 0.77586842 0.00976590 4.04325679 + GX16 / ANGSTROM 0.00000000 0.15708000 0.18064847 -0.00438264 4.34964046 + GY16 / ANGSTROM 0.00000000 2.88266000 2.85384886 0.02145892 4.39132658 + GZ16 / ANGSTROM 0.00000000 -1.05823000 -1.05877621 -0.00824623 4.89279203 + GX17 / ANGSTROM 0.00000000 3.80777000 3.82122231 0.02143570 5.13081426 + GY17 / ANGSTROM 0.00000000 1.09126000 1.07438674 0.00264456 5.23354591 + GZ17 / ANGSTROM 0.00000000 0.32364000 0.32017660 0.00365235 5.62877543 + GX18 / ANGSTROM 0.00000000 2.59044000 2.61134121 0.01140989 5.67007969 + GY18 / ANGSTROM 0.00000000 3.04081000 3.01917295 0.01719026 6.35984792 + GZ18 / ANGSTROM 0.00000000 -0.61405000 -0.62452842 -0.00327801 6.70398997 + GX19 / ANGSTROM 0.00000000 -3.81640000 -3.83722481 -0.00625110 7.20501593 + GY19 / ANGSTROM 0.00000000 0.02049000 0.03504867 -0.01785408 7.25859421 + GZ19 / ANGSTROM 0.00000000 -0.30287000 -0.33461596 0.00359035 7.32397721 + GX20 / ANGSTROM 0.00000000 -4.22480000 -4.27642247 -0.01323773 7.47493068 + GY20 / ANGSTROM 0.00000000 1.24591000 1.23397181 0.00243560 8.17254814 + GZ20 / ANGSTROM 0.00000000 0.91440000 0.90617849 0.01514247 8.81794225 + GX21 / ANGSTROM 0.00000000 -3.81296000 -3.85155900 -0.00295489 8.96974064 + GY21 / ANGSTROM 0.00000000 1.76576000 1.74005139 0.01626729 9.52590762 + GZ21 / ANGSTROM 0.00000000 -0.73332000 -0.74069225 -0.00416414 11.72184016 + Convergence: 0.00000000 (line search) 0.38689121 0.10100722 (total) + + Geometry written to block 2 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 2 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.923130415 -0.294186892 0.725336612 + 2 C 6.00 1.369229685 3.826439903 -1.219454338 + 3 C 6.00 5.228509006 1.919845865 0.226379701 + 4 C 6.00 3.943864352 3.980696352 -0.764953508 + 5 C 6.00 -6.886734965 1.945505928 0.097090658 + 6 C 6.00 1.328385733 -0.485225281 0.282943587 + 7 C 6.00 0.067168555 1.631752393 -0.644505449 + 8 O 8.00 1.292630527 -4.736557763 1.732121213 + 9 O 8.00 -3.414177832 2.660390330 2.945251942 + 10 O 8.00 -2.340477330 -3.210189561 0.299483055 + 11 C 6.00 0.144583985 -2.953043636 0.842860423 + 12 C 6.00 -4.180791919 2.127634308 0.864108153 + 13 O 8.00 -2.538058341 1.630714273 -1.110461558 + 14 H 1.00 -2.881745079 -4.894575163 0.748409959 + 15 H 1.00 4.895679687 -1.916722462 1.466178821 + 16 H 1.00 0.341376138 5.392992764 -2.000797074 + 17 H 1.00 7.221063651 2.030296690 0.605046093 + 18 H 1.00 4.934719731 5.705410020 -1.180187682 + 19 H 1.00 -7.251303997 0.066232382 -0.632332523 + 20 H 1.00 -8.081267292 2.331868781 1.712429171 + 21 H 1.00 -7.278391696 3.288220589 -1.399705496 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.618188747 1- 6 2.639111066 1-15 2.031580897 2- 4 2.618990212 2- 7 2.615833075 + ( 1.385485814) ( 1.396557428) ( 1.075066309) ( 1.385909931) ( 1.384239246) + + 2-16 2.030041195 3- 4 2.623005556 3-17 2.031221710 4-18 2.031957439 5-12 2.818441831 + ( 1.074251533) ( 1.388034760) ( 1.074876235) ( 1.075265566) ( 1.491455182) + + 5-19 2.048569700 5-20 2.045850006 5-21 2.048579112 6- 7 2.632949858 6-11 2.793746746 + ( 1.084056396) ( 1.082617196) ( 1.084061377) ( 1.393297057) ( 1.478387106) + + 7-13 2.646568223 8-11 2.299938751 9-12 2.280939633 10-11 2.556738690 10-14 1.825283813 + ( 1.400503585) ( 1.217075169) ( 1.207021269) ( 1.352967844) ( 0.965898594) + + 12-13 2.616185901 + ( 1.384425953) + + Bond angles + + 1- 3- 4 119.48797040 1- 3-17 119.96990873 1- 6- 7 118.15155589 1- 6-11 116.54853280 + + 2- 4- 3 120.05144150 2- 4-18 119.59771722 2- 7- 6 120.90209692 2- 7-13 116.84753490 + + 3- 1- 6 121.29648580 3- 1-15 120.41030574 3- 4-18 120.35063883 4- 2- 7 120.03999891 + + 4- 2-16 121.27114710 4- 3-17 120.54206973 5-12- 9 125.87918936 5-12-13 112.65457776 + + 6- 1-15 118.29317805 6- 7-13 122.22408093 6-11- 8 123.43372639 6-11-10 117.26465946 + + 7- 2-16 118.68636769 7- 6-11 125.29978345 7-13-12 119.02209144 8-11-10 119.29788245 + + 9-12-13 121.46419476 11-10-14 109.19393519 12- 5-19 109.08918426 12- 5-20 109.48112259 + + 12- 5-21 109.87930986 19- 5-20 110.51627434 19- 5-21 107.88384701 20- 5-21 109.96763476 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 782.96720966 + + + Eigenvalues of metric + + 1 0.501E-03 0.171E-02 0.292E-02 0.413E-02 0.527E-02 0.586E-02 0.691E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 111.673 MB (compressed) written to integral file ( 32.0%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43492066. AND WROTE 27338843. INTEGRALS IN 81 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 2.26 SEC + SORT2 READ 27338843. AND WROTE 39707416. INTEGRALS IN 426 RECORDS. CPU TIME: 0.93 SEC, REAL TIME: 1.46 SEC + + FILE SIZES: FILE 1: 120.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.0 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.66715308 2013.685925 -0.31181 0.61728 -1.00545 0 start + 2 0.000D+00 0.912D-03 -644.67213808 2014.466648 -0.29705 0.61285 -0.91978 1 diag + 3 0.181D-02 0.260D-03 -644.67260907 2014.199569 -0.32512 0.63125 -0.94368 2 diag + 4 0.488D-03 0.127D-03 -644.67268168 2014.299991 -0.30984 0.62153 -0.92372 3 diag + 5 0.174D-03 0.424D-04 -644.67269219 2014.309750 -0.31586 0.62360 -0.92788 4 diag + 6 0.750D-04 0.129D-04 -644.67269357 2014.303836 -0.31434 0.62387 -0.92632 5 diag + 7 0.282D-04 0.405D-05 -644.67269371 2014.300806 -0.31502 0.62375 -0.92662 6 diag + 8 0.828D-05 0.176D-05 -644.67269374 2014.302023 -0.31488 0.62390 -0.92650 7 orth + 9 0.369D-05 0.619D-06 -644.67269375 2014.301973 -0.31495 0.62387 -0.92649 8 diag + 10 0.181D-05 0.257D-06 -644.67269375 2014.301908 -0.31495 0.62392 -0.92648 9 diag + 11 0.749D-06 0.111D-06 -644.67269375 2014.301902 -0.31496 0.62391 -0.92649 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.672693750709 + Nuclear energy 782.96720966 + One-electron energy -2434.79085421 + Two-electron energy 1007.15095079 + Virial quotient -0.99979263 + !RHF STATE 1.1 Dipole moment -0.31496091 0.62390604 -0.92648770 + Dipole moment /Debye -0.80049835 1.58570711 -2.35474261 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.623141 -20.621837 -20.573756 -20.569534 -11.421894 -11.417088 -11.339623 -11.278310 -11.269095 -11.267222 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.258001 -11.255537 -11.249918 -1.495371 -1.486376 -1.390535 -1.378260 -1.189744 -1.071640 -1.060976 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022549 -0.920042 -0.873215 -0.831128 -0.799527 -0.733375 -0.713812 -0.700542 -0.694035 -0.674207 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.666193 -0.644454 -0.635242 -0.625230 -0.591601 -0.585149 -0.579738 -0.561858 -0.538021 -0.523887 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.518434 -0.482627 -0.471426 -0.463659 -0.457002 -0.365254 -0.354413 0.074576 0.127150 + + HOMO 47.1 -0.354413 = -9.6441eV + LUMO 48.1 0.074576 = 2.0293eV + LUMO-HOMO 0.428989 = 11.6734eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 101.86 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF INT + CPU TIMES * 60.04 13.36 6.60 8.45 + REAL TIME * 67.71 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 59.9 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67269375 + C 2.0760312034 -0.1556769986 0.3838316041 + C 0.7245651430 2.0248647881 -0.6453074430 + C 2.7668078032 1.0159386763 0.1197949782 + C 2.0870031307 2.1064937855 -0.4047959622 + C -3.6443031880 1.0295173968 0.0513781632 + C 0.7029514548 -0.2567701599 0.1497272975 + C 0.0355440687 0.8634861771 -0.3410575945 + O 0.6840306148 -2.5064784174 0.9165990692 + O -1.8067050963 1.4078179296 1.5585602023 + O -1.2385272611 -1.6987591522 0.1584796072 + C 0.0765105495 -1.5626833895 0.4460225261 + C -2.2123797989 1.1258955848 0.4572663404 + O -1.3430826293 0.8629368277 -0.5876309480 + H -1.5249538182 -2.5900976242 0.3960414932 + H 2.5906821131 -1.0142858430 0.7758684165 + H 0.1806484721 2.8538488590 -1.0587762114 + H 3.8212223088 1.0743867358 0.3201766029 + H 2.6113412142 3.0191729504 -0.6245284238 + H -3.8372248106 0.0350486668 -0.3346159598 + H -4.2764224705 1.2339718131 0.9061784894 + H -3.8515590035 1.7400513938 -0.7406922475 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.002826901 0.000729068 0.000024782 + 2 0.002108803 -0.000716772 -0.001145138 + 3 0.000445191 0.002249480 -0.001061299 + 4 -0.000126253 -0.000659067 0.001563205 + 5 -0.002617412 0.001159975 0.002810069 + 6 0.003035729 -0.000015326 0.000181825 + 7 0.000699556 -0.000630640 0.005600545 + 8 -0.001575844 -0.000791999 0.000307719 + 9 0.000921870 0.000945404 0.002030122 + 10 -0.001546284 0.009547343 -0.006015875 + 11 -0.000945695 -0.000766785 -0.001006324 + 12 -0.002756094 0.002321904 0.001577579 + 13 0.001691391 -0.005015101 -0.010184297 + 14 0.001169800 -0.010192385 0.004104367 + 15 0.002169187 -0.002373686 0.001231306 + 16 -0.001152155 0.001732256 -0.001997863 + 17 0.002460576 0.000257990 0.000794244 + 18 0.000966239 0.002014532 -0.000254465 + 19 0.000324812 -0.001792238 -0.000694870 + 20 -0.002528475 0.000889174 0.002881302 + 21 0.000081960 0.001106874 -0.000746934 + + Nuclear force contribution to virial = 0.153442635 + Reading points 1 to 2 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 1 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 2 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.66120361 -644.67269375 0.00000000 + GX1 / ANGSTROM 2.05639000 2.07603120 2.07508628 -0.00534207 -0.00000000 + GY1 / ANGSTROM -0.16543000 -0.15567700 -0.15919893 0.00137774 -0.00000000 + GZ1 / ANGSTROM 0.39727000 0.38383160 0.36487512 0.00004683 -0.00000000 + GX2 / ANGSTROM 0.68890000 0.72456514 0.73032752 0.00398506 -0.00000000 + GY2 / ANGSTROM 2.02854000 2.02486479 2.04381569 -0.00135450 0.00000000 + GZ2 / ANGSTROM -0.64816000 -0.64530744 -0.62124838 -0.00216400 0.00000000 + GX3 / ANGSTROM 2.74071000 2.76680780 2.77263120 0.00084129 0.01145196 + GY3 / ANGSTROM 1.02327000 1.01593868 1.00214758 0.00425090 0.02311670 + GZ3 / ANGSTROM 0.12533000 0.11979498 0.09336995 -0.00200557 0.03524896 + GX4 / ANGSTROM 2.05734000 2.08700313 2.09810746 -0.00023858 0.04242063 + GY4 / ANGSTROM 2.11782000 2.10649379 2.10307159 -0.00124546 0.04903398 + GZ4 / ANGSTROM -0.40016000 -0.40479596 -0.41441691 0.00295403 0.05430746 + GX5 / ANGSTROM -3.59396000 -3.64430319 -3.63183355 -0.00494619 0.07438115 + GY5 / ANGSTROM 1.03209000 1.02951740 0.99705222 0.00219204 0.07977314 + GZ5 / ANGSTROM 0.04589000 0.05137816 0.02506408 0.00531026 0.09832147 + GX6 / ANGSTROM 0.67738000 0.70295145 0.69842113 0.00573670 0.10290037 + GY6 / ANGSTROM -0.27507000 -0.25677016 -0.24159886 -0.00002896 0.19095139 + GZ6 / ANGSTROM 0.15097000 0.14972730 0.15483958 0.00034360 0.21039481 + GX7 / ANGSTROM 0.00274000 0.03554407 0.03874553 0.00132197 0.21430930 + GY7 / ANGSTROM 0.84234000 0.86348618 0.88685581 -0.00119174 0.23465569 + GZ7 / ANGSTROM -0.35887000 -0.34105759 -0.32356385 0.01058350 0.28962304 + GX8 / ANGSTROM 0.63293000 0.68403061 0.68289802 -0.00297791 0.29342367 + GY8 / ANGSTROM -2.54526000 -2.50647842 -2.48957793 -0.00149666 0.33173674 + GZ8 / ANGSTROM 0.93360000 0.91659907 0.92152509 0.00058150 0.34883190 + GX9 / ANGSTROM -1.76452000 -1.80670510 -1.83438659 0.00174208 0.36518413 + GY9 / ANGSTROM 1.43252000 1.40781793 1.36741220 0.00178656 0.36781541 + GZ9 / ANGSTROM 1.56571000 1.55856020 1.59153360 0.00383638 0.41863016 + GX10 / ANGSTROM -1.24894000 -1.23852726 -1.25102857 -0.00292205 0.45554823 + GY10 / ANGSTROM -1.68411000 -1.69875915 -1.65414265 0.01804186 0.48003148 + GZ10 / ANGSTROM 0.12975000 0.15847961 0.20376631 -0.01136836 0.54461457 + GX11 / ANGSTROM 0.05278000 0.07651055 0.07186441 -0.00178710 0.61847435 + GY11 / ANGSTROM -1.58881000 -1.56268339 -1.54090152 -0.00144901 0.77527069 + GZ11 / ANGSTROM 0.44958000 0.44602253 0.46553197 -0.00190168 0.90025008 + GX12 / ANGSTROM -2.15199000 -2.21237980 -2.21899075 -0.00520826 1.14064188 + GY12 / ANGSTROM 1.12841000 1.12589558 1.11233100 0.00438776 1.25255653 + GZ12 / ANGSTROM 0.44513000 0.45726634 0.47818394 0.00298119 1.45057282 + GX13 / ANGSTROM -1.36167000 -1.34308263 -1.33737668 0.00319627 1.75143501 + GY13 / ANGSTROM 0.82832000 0.86293683 0.89924285 -0.00947717 2.29007377 + GZ13 / ANGSTROM -0.65825000 -0.58763095 -0.55828309 -0.01924553 2.29775832 + GX14 / ANGSTROM -1.47652000 -1.52495382 -1.57370885 0.00221060 2.33210424 + GY14 / ANGSTROM -2.60111000 -2.59009762 -2.52742667 -0.01926082 2.53035627 + GZ14 / ANGSTROM 0.39232000 0.39604149 0.42795289 0.00775613 3.23969123 + GX15 / ANGSTROM 2.60948000 2.59068211 2.57858324 0.00409917 3.39109087 + GY15 / ANGSTROM -1.01173000 -1.01428584 -1.02456014 -0.00448562 3.83488741 + GZ15 / ANGSTROM 0.80284000 0.77586842 0.74383783 0.00232683 4.04975652 + GX16 / ANGSTROM 0.15708000 0.18064847 0.18464109 -0.00217726 4.38236734 + GY16 / ANGSTROM 2.88266000 2.85384886 2.88304417 0.00327349 4.63127292 + GZ16 / ANGSTROM -1.05823000 -1.05877621 -1.00184595 -0.00377541 5.02351326 + GX17 / ANGSTROM 3.80777000 3.82122231 3.82773538 0.00464981 5.28616388 + GY17 / ANGSTROM 1.09126000 1.07438674 1.04640923 0.00048753 5.60505012 + GZ17 / ANGSTROM 0.32364000 0.32017660 0.27370010 0.00150090 5.85943615 + GX18 / ANGSTROM 2.59044000 2.61134121 2.62973086 0.00182593 5.91704332 + GY18 / ANGSTROM 3.04081000 3.01917295 3.00468842 0.00380691 6.63638415 + GZ18 / ANGSTROM -0.61405000 -0.62452842 -0.64619551 -0.00048087 6.90099371 + GX19 / ANGSTROM -3.81640000 -3.83722481 -3.80352261 0.00061381 7.41015214 + GY19 / ANGSTROM 0.02049000 0.03504867 0.00983932 -0.00338684 7.54782326 + GZ19 / ANGSTROM -0.30287000 -0.33461596 -0.38221470 -0.00131311 7.72571010 + GX20 / ANGSTROM -4.22480000 -4.27642247 -4.28367554 -0.00477812 7.86767585 + GY20 / ANGSTROM 1.24591000 1.23397181 1.17472847 0.00168029 8.57995081 + GZ20 / ANGSTROM 0.91440000 0.90617849 0.86508498 0.00544487 8.94145345 + GX21 / ANGSTROM -3.81296000 -3.85155900 -3.83206897 0.00015488 9.02198806 + GY21 / ANGSTROM 1.76576000 1.74005139 1.71544815 0.00209169 10.16082023 + GZ21 / ANGSTROM -0.73332000 -0.74069225 -0.75897706 -0.00141150 12.49553980 + Convergence: 0.00000000 (line search) 0.39910587 0.02335241 (total) + + Geometry written to block 3 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 3 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.921344762 -0.300842381 0.689514054 + 2 C 6.00 1.380119001 3.862251926 -1.173989289 + 3 C 6.00 5.239513625 1.893784476 0.176443628 + 4 C 6.00 3.964848492 3.974229335 -0.783134469 + 5 C 6.00 -6.863170765 1.884155627 0.047364249 + 6 C 6.00 1.319824666 -0.456555670 0.292604409 + 7 C 6.00 0.073218445 1.675914607 -0.611447053 + 8 O 8.00 1.290490230 -4.704620478 1.741430051 + 9 O 8.00 -3.466488281 2.584034570 3.007562634 + 10 O 8.00 -2.364101383 -3.125876582 0.385062512 + 11 C 6.00 0.135804050 -2.911881861 0.879727930 + 12 C 6.00 -4.193284797 2.102000954 0.903636683 + 13 O 8.00 -2.527275654 1.699322703 -1.055002148 + 14 H 1.00 -2.973878745 -4.776144232 0.808713758 + 15 H 1.00 4.872816126 -1.936138065 1.405649791 + 16 H 1.00 0.348921086 5.448163903 -1.893214471 + 17 H 1.00 7.233371581 1.977426864 0.517218227 + 18 H 1.00 4.969471126 5.678038225 -1.221132545 + 19 H 1.00 -7.187616072 0.018593621 -0.722281103 + 20 H 1.00 -8.094973614 2.219915082 1.634773689 + 21 H 1.00 -7.241560865 3.241727192 -1.434258778 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610976341 1- 6 2.636226602 1-15 2.022953318 2- 4 2.616511604 2- 7 2.608546282 + ( 1.381669173) ( 1.395031036) ( 1.070500791) ( 1.384598308) ( 1.380383241) + + 2-16 2.023801078 3- 4 2.621795593 3-17 2.024498191 4-18 2.025851348 5-12 2.812285573 + ( 1.070949406) ( 1.387394475) ( 1.071318303) ( 1.072034362) ( 1.488197431) + + 5-19 2.044001058 5-20 2.037140496 5-21 2.044843861 6- 7 2.630354652 6-11 2.788412731 + ( 1.081638775) ( 1.078008322) ( 1.082084767) ( 1.391923734) ( 1.475564466) + + 7-13 2.638154396 8-11 2.299944015 9-12 2.277519262 10-11 2.557345261 10-14 1.809611043 + ( 1.396051180) ( 1.217077954) ( 1.205211287) ( 1.353288828) ( 0.957604921) + + 12-13 2.602691359 + ( 1.377284949) + + Bond angles + + 1- 3- 4 119.56780471 1- 3-17 119.92500005 1- 6- 7 118.13511461 1- 6-11 116.06183280 + + 2- 4- 3 120.06539216 2- 4-18 119.57579299 2- 7- 6 121.07594816 2- 7-13 116.75397881 + + 3- 1- 6 121.21642786 3- 1-15 120.76895512 3- 4-18 120.35854525 4- 2- 7 119.90589031 + + 4- 2-16 121.52675270 4- 3-17 120.50708099 5-12- 9 126.91447729 5-12-13 111.50500199 + + 6- 1-15 118.01461656 6- 7-13 122.15051597 6-11- 8 123.50892411 6-11-10 116.61793891 + + 7- 2-16 118.56490000 7- 6-11 125.80300551 7-13-12 120.38576171 8-11-10 119.86902643 + + 9-12-13 121.57804620 11-10-14 111.12621658 12- 5-19 109.63577496 12- 5-20 108.90681768 + + 12- 5-21 110.17335138 19- 5-20 110.35661748 19- 5-21 107.68254681 20- 5-21 110.07747975 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 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75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 784.72110327 + + + Eigenvalues of metric + + 1 0.493E-03 0.167E-02 0.288E-02 0.408E-02 0.517E-02 0.578E-02 0.685E-02 0.848E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 111.935 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43495314. AND WROTE 27440565. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 2.58 SEC + SORT2 READ 27440565. AND WROTE 39707416. INTEGRALS IN 427 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.37 SEC + + FILE SIZES: FILE 1: 120.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.3 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67068584 2017.550173 -0.31618 0.60164 -0.98763 0 start + 2 0.000D+00 0.664D-03 -644.67386918 2017.807488 -0.31187 0.60414 -0.96840 1 diag + 3 0.909D-03 0.195D-03 -644.67424928 2017.694825 -0.31804 0.60386 -0.97236 2 diag + 4 0.368D-03 0.495D-04 -644.67426723 2017.764235 -0.31194 0.60440 -0.96633 3 diag + 5 0.861D-04 0.245D-04 -644.67427225 2017.753164 -0.31506 0.60499 -0.96905 4 diag + 6 0.470D-04 0.892D-05 -644.67427312 2017.748816 -0.31405 0.60468 -0.96798 5 diag + 7 0.181D-04 0.393D-05 -644.67427333 2017.749449 -0.31448 0.60494 -0.96840 6 diag + 8 0.985D-05 0.157D-05 -644.67427337 2017.750399 -0.31439 0.60492 -0.96831 7 orth + 9 0.443D-05 0.643D-06 -644.67427338 2017.750054 -0.31442 0.60493 -0.96833 8 diag + 10 0.237D-05 0.213D-06 -644.67427338 2017.750050 -0.31441 0.60496 -0.96833 9 diag + 11 0.784D-06 0.849D-07 -644.67427338 2017.750064 -0.31442 0.60494 -0.96833 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.674273381183 + Nuclear energy 784.72110327 + One-electron energy -2438.27040882 + Two-electron energy 1008.87503217 + Virial quotient -0.99960133 + !RHF STATE 1.1 Dipole moment -0.31441775 0.60494286 -0.96832860 + Dipole moment /Debye -0.79911786 1.53751068 -2.46108460 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.622575 -20.620092 -20.572797 -20.569863 -11.422472 -11.416160 -11.339069 -11.276917 -11.268427 -11.265623 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256772 -11.254212 -11.247654 -1.495733 -1.487366 -1.391470 -1.379950 -1.191211 -1.072616 -1.063341 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.023191 -0.922751 -0.875264 -0.834188 -0.802246 -0.734532 -0.714982 -0.700963 -0.694119 -0.674548 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.667145 -0.645130 -0.635925 -0.625963 -0.591172 -0.586538 -0.578258 -0.561938 -0.538110 -0.524168 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.518871 -0.483646 -0.471141 -0.464046 -0.457080 -0.365209 -0.354729 0.074626 0.128365 + + HOMO 47.1 -0.354729 = -9.6527eV + LUMO 48.1 0.074626 = 2.0307eV + LUMO-HOMO 0.429355 = 11.6833eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.30 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF INT + CPU TIMES * 104.81 13.30 13.36 6.60 8.45 + REAL TIME * 116.51 SEC + DISK USED * 461.61 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 104.7 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67427338 + C 2.0750862764 -0.1591989315 0.3648751226 + C 0.7303275212 2.0438156944 -0.6212483754 + C 2.7726311964 1.0021475835 0.0933699464 + C 2.0981074592 2.1030715873 -0.4144169125 + C -3.6318335501 0.9970522162 0.0250640814 + C 0.6984211334 -0.2415988550 0.1548395847 + C 0.0387455325 0.8868558141 -0.3235638451 + O 0.6828980183 -2.4895779340 0.9215250938 + O -1.8343865936 1.3674122016 1.5915336006 + O -1.2510285714 -1.6541426454 0.2037663053 + C 0.0718644079 -1.5409015161 0.4655319706 + C -2.2189907455 1.1123309982 0.4781839379 + O -1.3373766767 0.8992428453 -0.5582830920 + H -1.5737088541 -2.5274266743 0.4279528895 + H 2.5785832376 -1.0245601375 0.7438378331 + H 0.1846410866 2.8830441686 -1.0018459499 + H 3.8277353849 1.0464092287 0.2737000980 + H 2.6297308608 3.0046884203 -0.6461955118 + H -3.8035226124 0.0098393207 -0.3822146982 + H -4.2836755440 1.1747284672 0.8650849782 + H -3.8320689674 1.7154481479 -0.7589770572 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000272638 0.000024568 0.000079624 + 2 -0.000251238 -0.000783301 -0.000419678 + 3 -0.000197086 0.000376254 0.000383475 + 4 0.000201238 -0.000264739 0.000529462 + 5 -0.000992456 -0.000251286 -0.000352139 + 6 0.000628985 0.000448012 0.000120098 + 7 0.003512984 0.001210740 0.002021446 + 8 0.000369225 -0.000984357 0.000772226 + 9 0.001730750 0.000079559 -0.001200421 + 10 -0.002614244 0.001886254 -0.003041102 + 11 0.001830436 0.001354490 -0.000563288 + 12 -0.003179787 0.003529234 0.005259930 + 13 -0.000030343 -0.003441188 -0.004680280 + 14 0.000440738 -0.002692214 0.000988632 + 15 -0.000171635 -0.000107708 -0.000100052 + 16 -0.000499828 -0.000031072 -0.000047829 + 17 -0.000304631 -0.000012670 0.000547800 + 18 -0.000243926 -0.000259931 -0.000443258 + 19 -0.000685384 -0.000061614 -0.000477471 + 20 0.000981445 0.000128707 0.000782318 + 21 -0.000252605 -0.000147738 -0.000159491 + + Nuclear force contribution to virial = 0.027554501 + Reading points 1 to 3 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 2 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 3 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67269375 -644.67427338 0.00000000 + GX1 / ANGSTROM 2.07603120 2.07508628 2.07885448 -0.00051521 -0.00000000 + GY1 / ANGSTROM -0.15567700 -0.15919893 -0.16317466 0.00004643 -0.00000000 + GZ1 / ANGSTROM 0.38383160 0.36487512 0.34020200 0.00015047 -0.00000000 + GX2 / ANGSTROM 0.72456514 0.73032752 0.74421016 -0.00047477 0.00000000 + GY2 / ANGSTROM 2.02486479 2.04381569 2.06541754 -0.00148022 0.00000000 + GZ2 / ANGSTROM -0.64530744 -0.62124838 -0.59885890 -0.00079308 0.00000000 + GX3 / ANGSTROM 2.76680780 2.77263120 2.78851407 -0.00037244 0.01229556 + GY3 / ANGSTROM 1.01593868 1.00214758 0.98593832 0.00071102 0.02566354 + GZ3 / ANGSTROM 0.11979498 0.09336995 0.05412532 0.00072466 0.03670436 + GX4 / ANGSTROM 2.08700313 2.09810746 2.11659150 0.00038028 0.04446613 + GY4 / ANGSTROM 2.10649379 2.10307159 2.10549569 -0.00050028 0.05105895 + GZ4 / ANGSTROM -0.40479596 -0.41441691 -0.41650302 0.00100054 0.05728223 + GX5 / ANGSTROM -3.64430319 -3.63183355 -3.62450733 -0.00187547 0.07594136 + GY5 / ANGSTROM 1.02951740 0.99705222 0.95730434 -0.00047486 0.08284768 + GZ5 / ANGSTROM 0.05137816 0.02506408 -0.00088515 -0.00066545 0.10243963 + GX6 / ANGSTROM 0.70295145 0.69842113 0.69554038 0.00118861 0.11029698 + GY6 / ANGSTROM -0.25677016 -0.24159886 -0.22486049 0.00084662 0.19394479 + GZ6 / ANGSTROM 0.14972730 0.15483958 0.16068549 0.00022695 0.21474699 + GX7 / ANGSTROM 0.03554407 0.03874553 0.04316761 0.00663858 0.22885570 + GY7 / ANGSTROM 0.86348618 0.88685581 0.91309451 0.00228797 0.26116035 + GZ7 / ANGSTROM -0.34105759 -0.32356385 -0.30638644 0.00381998 0.29664764 + GX8 / ANGSTROM 0.68403061 0.68289802 0.66409550 0.00069773 0.30001241 + GY8 / ANGSTROM -2.50647842 -2.48957793 -2.47330167 -0.00186016 0.33980704 + GZ8 / ANGSTROM 0.91659907 0.92152509 0.92598945 0.00145930 0.35377413 + GX9 / ANGSTROM -1.80670510 -1.83438659 -1.87838200 0.00327064 0.37330379 + GY9 / ANGSTROM 1.40781793 1.36741220 1.30351311 0.00015034 0.37942039 + GZ9 / ANGSTROM 1.55856020 1.59153360 1.63034795 -0.00226847 0.42408591 + GX10 / ANGSTROM -1.23852726 -1.25102857 -1.27378785 -0.00494020 0.46502806 + GY10 / ANGSTROM -1.69875915 -1.65414265 -1.59141538 0.00356450 0.49057750 + GZ10 / ANGSTROM 0.15847961 0.20376631 0.26522208 -0.00574685 0.55887820 + GX11 / ANGSTROM 0.07651055 0.07186441 0.05747208 0.00345902 0.62647964 + GY11 / ANGSTROM -1.56268339 -1.54090152 -1.51312974 0.00255961 0.80593065 + GZ11 / ANGSTROM 0.44602253 0.46553197 0.49018463 -0.00106446 0.91766561 + GX12 / ANGSTROM -2.21237980 -2.21899075 -2.22857540 -0.00600893 1.16656127 + GY12 / ANGSTROM 1.12589558 1.11233100 1.08811964 0.00666929 1.28251769 + GZ12 / ANGSTROM 0.45726634 0.47818394 0.49567096 0.00993983 1.47516066 + GX13 / ANGSTROM -1.34308263 -1.33737668 -1.32948564 -0.00005734 1.79063569 + GY13 / ANGSTROM 0.86293683 0.89924285 0.94394495 -0.00650290 2.32472597 + GZ13 / ANGSTROM -0.58763095 -0.55828309 -0.53117117 -0.00884445 2.33270015 + GX14 / ANGSTROM -1.52495382 -1.57370885 -1.63114362 0.00083287 2.40010220 + GY14 / ANGSTROM -2.59009762 -2.52742667 -2.44813356 -0.00508755 2.58935460 + GZ14 / ANGSTROM 0.39604149 0.42795289 0.48227623 0.00186824 3.26551392 + GX15 / ANGSTROM 2.59068211 2.57858324 2.57593464 -0.00032434 3.42954216 + GY15 / ANGSTROM -1.01428584 -1.02456014 -1.03521100 -0.00020354 3.88933746 + GZ15 / ANGSTROM 0.77586842 0.74383783 0.70766414 -0.00018907 4.08594238 + GX16 / ANGSTROM 0.18064847 0.18464109 0.20348317 -0.00094454 4.38771052 + GY16 / ANGSTROM 2.85384886 2.88304417 2.91673080 -0.00005872 4.69544536 + GZ16 / ANGSTROM -1.05877621 -1.00184595 -0.95689000 -0.00009038 5.09099021 + GX17 / ANGSTROM 3.82122231 3.82773538 3.85066796 -0.00057567 5.33951891 + GY17 / ANGSTROM 1.07438674 1.04640923 1.00887002 -0.00002394 5.72626449 + GZ17 / ANGSTROM 0.32017660 0.27370010 0.19331437 0.00103519 5.93021510 + GX18 / ANGSTROM 2.61134121 2.62973086 2.65461087 -0.00046095 5.99648107 + GY18 / ANGSTROM 3.01917295 3.00468842 3.00529109 -0.00049120 6.73125477 + GZ18 / ANGSTROM -0.62452842 -0.64619551 -0.63677318 -0.00083764 6.97521182 + GX19 / ANGSTROM -3.83722481 -3.80352261 -3.75735735 -0.00129519 7.46725251 + GY19 / ANGSTROM 0.03504867 0.00983932 -0.02417449 -0.00011643 7.61956964 + GZ19 / ANGSTROM -0.33461596 -0.38221470 -0.43509487 -0.00090229 7.80111915 + GX20 / ANGSTROM -4.27642247 -4.28367554 -4.31709698 0.00185466 8.07497050 + GY20 / ANGSTROM 1.23397181 1.17472847 1.09857292 0.00024322 8.83914523 + GZ20 / ANGSTROM 0.90617849 0.86508498 0.81384849 0.00147837 8.98027301 + GX21 / ANGSTROM -3.85155900 -3.83206897 -3.81062626 -0.00047735 9.13848624 + GY21 / ANGSTROM 1.74005139 1.71544815 1.68978803 -0.00027918 10.37181885 + GZ21 / ANGSTROM -0.74069225 -0.75897706 -0.77444837 -0.00030139 12.81245135 + Convergence: 0.00000000 (line search) 0.51114882 0.01218367 (total) + + Geometry written to block 4 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 4 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.928465629 -0.308355417 0.642888605 + 2 C 6.00 1.406353390 3.903073503 -1.131679308 + 3 C 6.00 5.269527906 1.863153413 0.102282025 + 4 C 6.00 3.999778266 3.978810228 -0.787076643 + 5 C 6.00 -6.849326218 1.809043035 -0.001672700 + 6 C 6.00 1.314380824 -0.424924737 0.303651561 + 7 C 6.00 0.081574970 1.725498554 -0.578986458 + 8 O 8.00 1.254958623 -4.673862803 1.749866455 + 9 O 8.00 -3.549627559 2.463282794 3.080911120 + 10 O 8.00 -2.407110186 -3.007339222 0.501197094 + 11 C 6.00 0.108606498 -2.859400806 0.926314710 + 12 C 6.00 -4.211397169 2.056248111 0.936682366 + 13 O 8.00 -2.512363757 1.783797443 -1.003768037 + 14 H 1.00 -3.082414730 -4.626301971 0.911369999 + 15 H 1.00 4.867811011 -1.956265278 1.337291423 + 16 H 1.00 0.384527459 5.511822408 -1.808260036 + 17 H 1.00 7.276707872 1.906488049 0.365311222 + 18 H 1.00 5.016487532 5.679177115 -1.203326920 + 19 H 1.00 -7.100376363 -0.045683161 -0.822210153 + 20 H 1.00 -8.158130971 2.076001959 1.537950758 + 21 H 1.00 -7.201040013 3.193236596 -1.463495323 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.608860691 1- 6 2.638580972 1-15 2.019943547 2- 4 2.617315349 2- 7 2.608129580 + ( 1.380549619) ( 1.396276914) ( 1.068908088) ( 1.385023631) ( 1.380162732) + + 2-16 2.022365633 3- 4 2.622828006 3-17 2.024804598 4-18 2.024403510 5-12 2.810745497 + ( 1.070189801) ( 1.387940804) ( 1.071480446) ( 1.071268199) ( 1.487382457) + + 5-19 2.043603960 5-20 2.038302564 5-21 2.043678006 6- 7 2.631193736 6-11 2.787162509 + ( 1.081428640) ( 1.078623262) ( 1.081467823) ( 1.392367758) ( 1.474902877) + + 7-13 2.629136031 8-11 2.298832967 9-12 2.280643156 10-11 2.555668444 10-14 1.801476733 + ( 1.391278867) ( 1.216490013) ( 1.206864380) ( 1.352401494) ( 0.953300430) + + 12-13 2.593509527 + ( 1.372426133) + + Bond angles + + 1- 3- 4 119.52591476 1- 3-17 120.03060197 1- 6- 7 118.11266576 1- 6-11 116.00608743 + + 2- 4- 3 120.06612354 2- 4-18 119.66153295 2- 7- 6 121.02820456 2- 7-13 116.64046035 + + 3- 1- 6 121.29200719 3- 1-15 120.74672940 3- 4-18 120.27189685 4- 2- 7 119.97119500 + + 4- 2-16 121.44499414 4- 3-17 120.44330657 5-12- 9 127.00616561 5-12-13 110.84309963 + + 6- 1-15 117.96126054 6- 7-13 122.31561896 6-11- 8 123.62271731 6-11-10 116.05629323 + + 7- 2-16 118.58163672 7- 6-11 125.88124318 7-13-12 121.85594369 8-11-10 120.31635042 + + 9-12-13 122.14740255 11-10-14 112.52888520 12- 5-19 109.21773518 12- 5-20 109.81218925 + + 12- 5-21 109.92224427 19- 5-20 110.07612896 19- 5-21 107.84027973 20- 5-21 109.94260530 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 785.78256709 + + + Eigenvalues of metric + + 1 0.494E-03 0.166E-02 0.287E-02 0.407E-02 0.516E-02 0.575E-02 0.689E-02 0.851E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43495470. AND WROTE 27483353. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.84 SEC + SORT2 READ 27483353. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.79 SEC, REAL TIME: 1.39 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.66892384 2019.792006 -0.28459 0.58297 -1.04151 0 start + 2 0.000D+00 0.876D-03 -644.67445972 2019.843033 -0.28235 0.58965 -1.01296 1 diag + 3 0.114D-02 0.258D-03 -644.67512400 2019.796749 -0.28942 0.58793 -1.02189 2 diag + 4 0.487D-03 0.658D-04 -644.67515261 2019.836877 -0.28282 0.59038 -1.01021 3 diag + 5 0.111D-03 0.345D-04 -644.67516226 2019.824724 -0.28652 0.59067 -1.01469 4 diag + 6 0.647D-04 0.102D-04 -644.67516368 2019.823487 -0.28556 0.59018 -1.01364 5 diag + 7 0.241D-04 0.502D-05 -644.67516398 2019.824988 -0.28610 0.59057 -1.01407 6 diag + 8 0.112D-04 0.181D-05 -644.67516405 2019.824803 -0.28603 0.59057 -1.01400 7 orth + 9 0.610D-05 0.712D-06 -644.67516405 2019.824693 -0.28607 0.59059 -1.01400 8 diag + 10 0.230D-05 0.315D-06 -644.67516406 2019.824822 -0.28605 0.59059 -1.01402 9 diag + 11 0.949D-06 0.144D-06 -644.67516406 2019.824729 -0.28607 0.59060 -1.01401 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675164056313 + Nuclear energy 785.78256709 + One-electron energy -2440.37009560 + Two-electron energy 1009.91236446 + Virial quotient -0.99956866 + !RHF STATE 1.1 Dipole moment -0.28606627 0.59059551 -1.01401011 + Dipole moment /Debye -0.72706031 1.50104573 -2.57718783 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.622998 -20.620183 -20.571135 -20.570419 -11.423311 -11.415784 -11.340016 -11.276977 -11.268662 -11.265652 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256739 -11.254229 -11.246334 -1.496441 -1.487158 -1.391367 -1.381760 -1.191486 -1.073036 -1.064334 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022704 -0.924988 -0.876835 -0.836468 -0.804132 -0.734951 -0.716641 -0.700042 -0.693948 -0.674611 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.667916 -0.646442 -0.636024 -0.625948 -0.590939 -0.585688 -0.577384 -0.561978 -0.537579 -0.523562 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519708 -0.485171 -0.470995 -0.464259 -0.455926 -0.365194 -0.354630 0.074318 0.128289 + + HOMO 47.1 -0.354630 = -9.6500eV + LUMO 48.1 0.074318 = 2.0223eV + LUMO-HOMO 0.428948 = 11.6723eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.46 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF INT + CPU TIMES * 149.63 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 201.14 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 149.5 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67516406 + C 2.0788544771 -0.1631746588 0.3402019976 + C 0.7442101617 2.0654175431 -0.5988588976 + C 2.7885140702 0.9859383229 0.0541253163 + C 2.1165914994 2.1054956918 -0.4165030213 + C -3.6245073316 0.9573043440 -0.0008851546 + C 0.6955403761 -0.2248604863 0.1606854854 + C 0.0431676149 0.9130945090 -0.3063864380 + O 0.6640955015 -2.4733016731 0.9259894469 + O -1.8783820044 1.3035131141 1.6303479478 + O -1.2737878498 -1.5914153762 0.2652220792 + C 0.0574720837 -1.5131297377 0.4901846328 + C -2.2285753996 1.0881196365 0.4956709599 + O -1.3294856408 0.9439449524 -0.5311711682 + H -1.6311436236 -2.4481335648 0.4822762327 + H 2.5759346449 -1.0352110000 0.7076641426 + H 0.2034831674 2.9167307984 -0.9568899991 + H 3.8506679622 1.0088700249 0.1933143727 + H 2.6546108712 3.0052910950 -0.6367731809 + H -3.7573573467 -0.0241744875 -0.4350948740 + H -4.3170969778 1.0985729227 0.8138484899 + H -3.8106262560 1.6897880297 -0.7744483702 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001358484 0.000117684 0.000756518 + 2 -0.001689415 -0.001253834 -0.000534862 + 3 -0.000187575 -0.000928798 0.000366906 + 4 0.000674990 0.000845302 0.000732888 + 5 0.000410994 -0.000217938 -0.000462346 + 6 -0.001385815 -0.000155038 -0.000268742 + 7 0.001984187 0.001091088 -0.000977721 + 8 0.001136150 -0.000693824 0.000694422 + 9 0.001110224 0.000644432 0.002376617 + 10 -0.002298857 -0.001764219 -0.000729728 + 11 0.002016996 0.001449403 -0.000035097 + 12 -0.001373273 0.002142864 -0.000123346 + 13 0.000333919 -0.002347760 -0.001627644 + 14 -0.000091788 0.001377593 -0.000913535 + 15 -0.000786162 0.001078719 -0.000169623 + 16 -0.000059127 -0.000347519 0.000212339 + 17 -0.000015403 -0.000175924 -0.000467548 + 18 -0.000426982 -0.000616181 0.000433385 + 19 -0.000339711 -0.000090830 0.000075817 + 20 -0.000530363 -0.000085567 0.000292965 + 21 0.000158526 -0.000069655 0.000368333 + + Nuclear force contribution to virial = 0.006401752 + Reading points 1 to 4 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 3 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 4 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67427338 -644.67516406 0.00000000 + GX1 / ANGSTROM 2.07508628 2.07885448 2.08101566 0.00256716 -0.00000000 + GY1 / ANGSTROM -0.15919893 -0.16317466 -0.16726757 0.00022239 -0.00000000 + GZ1 / ANGSTROM 0.36487512 0.34020200 0.31579167 0.00142961 -0.00000000 + GX2 / ANGSTROM 0.73032752 0.74421016 0.76225541 -0.00319253 -0.00000000 + GY2 / ANGSTROM 2.04381569 2.06541754 2.09009911 -0.00236940 0.00000000 + GZ2 / ANGSTROM -0.62124838 -0.59885890 -0.57880037 -0.00101074 0.00000000 + GX3 / ANGSTROM 2.77263120 2.78851407 2.80248833 -0.00035447 0.01325502 + GY3 / ANGSTROM 1.00214758 0.98593832 0.97488459 -0.00175517 0.02719777 + GZ3 / ANGSTROM 0.09336995 0.05412532 0.02884227 0.00069335 0.03747806 + GX4 / ANGSTROM 2.09810746 2.11659150 2.13917725 0.00127555 0.04776369 + GY4 / ANGSTROM 2.10307159 2.10549569 2.10681605 0.00159739 0.05262999 + GZ4 / ANGSTROM -0.41441691 -0.41650302 -0.42673620 0.00138496 0.05898449 + GX5 / ANGSTROM -3.63183355 -3.62450733 -3.62006023 0.00077667 0.07790770 + GY5 / ANGSTROM 0.99705222 0.95730434 0.91726961 -0.00041184 0.08613811 + GZ5 / ANGSTROM 0.02506408 -0.00088515 -0.02478967 -0.00087371 0.10446844 + GX6 / ANGSTROM 0.69842113 0.69554038 0.69212864 -0.00261881 0.11087339 + GY6 / ANGSTROM -0.24159886 -0.22486049 -0.20641394 -0.00029298 0.19484779 + GZ6 / ANGSTROM 0.15483958 0.16068549 0.16457088 -0.00050785 0.22339408 + GX7 / ANGSTROM 0.03874553 0.04316761 0.04827326 0.00374957 0.22982919 + GY7 / ANGSTROM 0.88685581 0.91309451 0.94224250 0.00206186 0.24762309 + GZ7 / ANGSTROM -0.32356385 -0.30638644 -0.29160902 -0.00184762 0.29724343 + GX8 / ANGSTROM 0.68289802 0.66409550 0.63658557 0.00214701 0.30102564 + GY8 / ANGSTROM -2.48957793 -2.47330167 -2.45803434 -0.00131114 0.34239867 + GZ8 / ANGSTROM 0.92152509 0.92598945 0.92201162 0.00131227 0.35625214 + GX9 / ANGSTROM -1.83438659 -1.87838200 -1.91612826 0.00209802 0.37779478 + GY9 / ANGSTROM 1.36741220 1.30351311 1.22542322 0.00121780 0.39042191 + GZ9 / ANGSTROM 1.59153360 1.63034795 1.66066583 0.00449116 0.42705363 + GX10 / ANGSTROM -1.25102857 -1.27378785 -1.30031256 -0.00434421 0.46859975 + GY10 / ANGSTROM -1.65414265 -1.59141538 -1.52945991 -0.00333389 0.50471254 + GZ10 / ANGSTROM 0.20376631 0.26522208 0.32376330 -0.00137899 0.56438321 + GX11 / ANGSTROM 0.07186441 0.05747208 0.03778219 0.00381157 0.62794777 + GY11 / ANGSTROM -1.54090152 -1.51312974 -1.48359561 0.00273898 0.81040367 + GZ11 / ANGSTROM 0.46553197 0.49018463 0.50924383 -0.00006632 0.92441435 + GX12 / ANGSTROM -2.21899075 -2.22857540 -2.23765646 -0.00259511 1.18162660 + GY12 / ANGSTROM 1.11233100 1.08811964 1.05915956 0.00404943 1.29040438 + GZ12 / ANGSTROM 0.47818394 0.49567096 0.50724798 -0.00023309 1.48717044 + GX13 / ANGSTROM -1.33737668 -1.32948564 -1.32162187 0.00063102 1.80677169 + GY13 / ANGSTROM 0.89924285 0.94394495 0.99367809 -0.00443662 2.32886471 + GZ13 / ANGSTROM -0.55828309 -0.53117117 -0.51159007 -0.00307580 2.34549700 + GX14 / ANGSTROM -1.57370885 -1.63114362 -1.68000106 -0.00017345 2.40555535 + GY14 / ANGSTROM -2.52742667 -2.44813356 -2.37466337 0.00260327 2.61838932 + GZ14 / ANGSTROM 0.42795289 0.48227623 0.54840825 -0.00172633 3.27059438 + GX15 / ANGSTROM 2.57858324 2.57593464 2.57381642 -0.00148563 3.43503213 + GY15 / ANGSTROM -1.02456014 -1.03521100 -1.05097652 0.00203848 3.91866740 + GZ15 / ANGSTROM 0.74383783 0.70766414 0.66379595 -0.00032054 4.11745216 + GX16 / ANGSTROM 0.18464109 0.20348317 0.22799227 -0.00011173 4.37263914 + GY16 / ANGSTROM 2.88304417 2.91673080 2.95669323 -0.00065672 4.69589183 + GZ16 / ANGSTROM -1.00184595 -0.95689000 -0.91124321 0.00040126 5.11093053 + GX17 / ANGSTROM 3.82773538 3.85066796 3.86756942 -0.00002911 5.35552986 + GY17 / ANGSTROM 1.04640923 1.00887002 0.98387525 -0.00033245 5.75665485 + GZ17 / ANGSTROM 0.27370010 0.19331437 0.15609222 -0.00088354 5.94912729 + GX18 / ANGSTROM 2.62973086 2.65461087 2.68809910 -0.00080688 6.00873793 + GY18 / ANGSTROM 3.00468842 3.00529109 2.99827254 -0.00116441 6.78189541 + GZ18 / ANGSTROM -0.64619551 -0.63677318 -0.65775704 0.00081898 7.01411162 + GX19 / ANGSTROM -3.80352261 -3.75735735 -3.71988442 -0.00064196 7.47149751 + GY19 / ANGSTROM 0.00983932 -0.02417449 -0.05624420 -0.00017164 7.63387169 + GZ19 / ANGSTROM -0.38221470 -0.43509487 -0.48885339 0.00014327 7.82241219 + GX20 / ANGSTROM -4.28367554 -4.31709698 -4.33661138 -0.00100224 8.11870301 + GY20 / ANGSTROM 1.17472847 1.09857292 1.02075278 -0.00016170 8.97115874 + GZ20 / ANGSTROM 0.86508498 0.81384849 0.77753898 0.00055362 9.01962238 + GX21 / ANGSTROM -3.83206897 -3.81062626 -3.80272728 0.00029957 9.17058051 + GY21 / ANGSTROM 1.71544815 1.68978803 1.66616894 -0.00013163 10.40828479 + GZ21 / ANGSTROM -0.75897706 -0.77444837 -0.78407381 0.00069605 12.87876596 + Convergence: 0.00000000 (line search) 0.48735669 0.00801374 (total) + + Geometry written to block 5 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 5 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.932549672 -0.316089906 0.596759766 + 2 C 6.00 1.440453967 3.949714901 -1.093774178 + 3 C 6.00 5.295935436 1.842264879 0.054503990 + 4 C 6.00 4.042459146 3.981305338 -0.806414556 + 5 C 6.00 -6.840922422 1.733388349 -0.046845684 + 6 C 6.00 1.307933578 -0.390065820 0.310993895 + 7 C 6.00 0.091223243 1.780580276 -0.551061193 + 8 O 8.00 1.202972381 -4.645011725 1.742349447 + 9 O 8.00 -3.620957649 2.315714278 3.138203616 + 10 O 8.00 -2.457234629 -2.890260356 0.611823973 + 11 C 6.00 0.071397988 -2.803589396 0.962331366 + 12 C 6.00 -4.228557889 2.001521489 0.958559767 + 13 O 8.00 -2.497503382 1.877779449 -0.966765128 + 14 H 1.00 -3.174741906 -4.487463421 1.036341399 + 15 H 1.00 4.863808153 -1.986057784 1.254392559 + 16 H 1.00 0.430842955 5.587340465 -1.722000106 + 17 H 1.00 7.308647005 1.859254769 0.294971555 + 18 H 1.00 5.079771117 5.665913970 -1.242980670 + 19 H 1.00 -7.029562802 -0.106286129 -0.923799028 + 20 H 1.00 -8.195007843 1.928943207 1.469335733 + 21 H 1.00 -7.186113105 3.148602984 -1.481684761 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.609857745 1- 6 2.641163419 1-15 2.022007904 2- 4 2.618015367 2- 7 2.611533257 + ( 1.381077237) ( 1.397643487) ( 1.070000499) ( 1.385394065) ( 1.381963880) + + 2-16 2.023808218 3- 4 2.624476641 3-17 2.027096733 4-18 2.025959609 5-12 2.811971543 + ( 1.070953184) ( 1.388813224) ( 1.072693391) ( 1.072091652) ( 1.488031253) + + 5-19 2.046713108 5-20 2.042203496 5-21 2.044688790 6- 7 2.633482008 6-11 2.788970566 + ( 1.083073930) ( 1.080687546) ( 1.082002707) ( 1.393578659) ( 1.475859660) + + 7-13 2.623692622 8-11 2.297765220 9-12 2.284456711 10-11 2.554280760 10-14 1.801690697 + ( 1.388398339) ( 1.215924986) ( 1.208882427) ( 1.351667163) ( 0.953413655) + + 12-13 2.592052807 + ( 1.371655270) + + Bond angles + + 1- 3- 4 119.51743670 1- 3-17 120.06455598 1- 6- 7 118.12862882 1- 6-11 116.07571552 + + 2- 4- 3 120.05693971 2- 4-18 119.68691395 2- 7- 6 120.92725957 2- 7-13 116.49120125 + + 3- 1- 6 121.31941369 3- 1-15 120.66352377 3- 4-18 120.25548311 4- 2- 7 120.04605547 + + 4- 2-16 121.34059254 4- 3-17 120.41789606 5-12- 9 126.96637878 5-12-13 110.50545341 + + 6- 1-15 118.01697189 6- 7-13 122.56522877 6-11- 8 123.67286262 6-11-10 115.86364655 + + 7- 2-16 118.61205103 7- 6-11 125.79565090 7-13-12 122.88892126 8-11-10 120.45840245 + + 9-12-13 122.52328073 11-10-14 113.07837424 12- 5-19 108.93711962 12- 5-20 109.96243786 + + 12- 5-21 109.98315720 19- 5-20 110.06368832 19- 5-21 107.81191782 20- 5-21 110.04590236 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 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0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.57115374 + + + Eigenvalues of metric + + 1 0.500E-03 0.166E-02 0.288E-02 0.409E-02 0.519E-02 0.575E-02 0.695E-02 0.857E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494787. AND WROTE 27513343. INTEGRALS IN 81 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 1.80 SEC + SORT2 READ 27513343. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.97 SEC, REAL TIME: 1.54 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.66921117 2021.455718 -0.24903 0.57323 -1.05871 0 start + 2 0.000D+00 0.883D-03 -644.67478880 2021.384545 -0.25553 0.58459 -1.03635 1 diag + 3 0.118D-02 0.258D-03 -644.67545536 2021.396398 -0.26035 0.58509 -1.03892 2 diag + 4 0.482D-03 0.503D-04 -644.67548148 2021.401259 -0.25789 0.58831 -1.03173 3 diag + 5 0.113D-03 0.289D-04 -644.67548761 2021.391123 -0.26079 0.58791 -1.03553 4 diag + 6 0.463D-04 0.106D-04 -644.67548912 2021.396873 -0.25979 0.58767 -1.03433 5 diag + 7 0.253D-04 0.439D-05 -644.67548939 2021.395944 -0.26042 0.58816 -1.03477 6 diag + 8 0.108D-04 0.182D-05 -644.67548944 2021.395127 -0.26027 0.58802 -1.03463 7 orth + 9 0.527D-05 0.765D-06 -644.67548945 2021.395520 -0.26032 0.58810 -1.03466 8 diag + 10 0.246D-05 0.271D-06 -644.67548945 2021.395596 -0.26030 0.58809 -1.03466 9 diag + 11 0.985D-06 0.125D-06 -644.67548945 2021.395485 -0.26032 0.58810 -1.03466 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675489454413 + Nuclear energy 786.57115374 + One-electron energy -2441.94438555 + Two-electron energy 1010.69774235 + Virial quotient -0.99962213 + !RHF STATE 1.1 Dipole moment -0.26031631 0.58810318 -1.03465689 + Dipole moment /Debye -0.66161472 1.49471129 -2.62966326 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.623888 -20.620626 -20.570805 -20.569880 -11.423945 -11.415862 -11.341132 -11.277520 -11.269018 -11.266252 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256991 -11.254567 -11.246133 -1.496956 -1.486271 -1.390642 -1.382790 -1.191029 -1.072892 -1.064292 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.021835 -0.925897 -0.877172 -0.837349 -0.804695 -0.734662 -0.718211 -0.699174 -0.693248 -0.674414 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668055 -0.647429 -0.635678 -0.625386 -0.590694 -0.585093 -0.576375 -0.561790 -0.537909 -0.522402 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519332 -0.486926 -0.471187 -0.464031 -0.454836 -0.365229 -0.353949 0.074118 0.127833 + + HOMO 47.1 -0.353949 = -9.6314eV + LUMO 48.1 0.074118 = 2.0169eV + LUMO-HOMO 0.428067 = 11.6483eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.57 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF INT + CPU TIMES * 194.02 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 248.74 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 193.9 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67548945 + C 2.0810156595 -0.1672675745 0.3157916672 + C 0.7622554100 2.0900991076 -0.5788003666 + C 2.8024883332 0.9748845868 0.0288422691 + C 2.1391772486 2.1068160469 -0.4267362039 + C -3.6200602344 0.9172696085 -0.0247896683 + C 0.6921286403 -0.2064139417 0.1645708813 + C 0.0482732609 0.9422425007 -0.2916090242 + O 0.6365855673 -2.4580343402 0.9220116172 + O -1.9161282625 1.2254232184 1.6606658306 + O -1.3003125627 -1.5294599086 0.3237633023 + C 0.0377821882 -1.4835956117 0.5092438262 + C -2.2376564619 1.0591595552 0.5072479823 + O -1.3216218690 0.9936780877 -0.5115900724 + H -1.6800010609 -2.3746633688 0.5484082489 + H 2.5738164237 -1.0509765150 0.6637959536 + H 0.2279922723 2.9566932332 -0.9112432102 + H 3.8675694234 0.9838752496 0.1560922243 + H 2.6880991022 2.9982725409 -0.6577570419 + H -3.7198844240 -0.0562441972 -0.4888533915 + H -4.3366113782 1.0207527827 0.7775389822 + H -3.8027272762 1.6661689395 -0.7840738062 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.001741615 -0.000157015 -0.000328910 + 2 -0.001591759 -0.000572311 0.000623628 + 3 -0.000407159 -0.000639940 0.001322871 + 4 0.000899526 0.000872483 -0.000546357 + 5 0.001181403 0.000262580 -0.000926432 + 6 -0.001818368 -0.000100258 0.000713667 + 7 -0.000334790 -0.000343950 -0.003563816 + 8 0.001089009 -0.000412584 0.000286383 + 9 0.001058302 0.000734286 0.006949747 + 10 -0.001288143 -0.001279724 0.000399851 + 11 0.001020577 0.001000210 0.000947548 + 12 -0.000810071 0.000875812 -0.004167060 + 13 0.001307726 -0.001305126 -0.001577723 + 14 -0.000958595 0.001262882 -0.001206266 + 15 -0.000118670 0.000336291 -0.000439685 + 16 -0.000191520 0.000553871 0.000790838 + 17 0.000834330 0.000129762 0.000234289 + 18 0.000038100 -0.000320689 -0.000332891 + 19 -0.000156200 -0.001133749 -0.000417177 + 20 -0.001631596 0.000025261 0.001356579 + 21 0.000136282 0.000211907 -0.000119086 + + Nuclear force contribution to virial = 0.041119299 + Reading points 1 to 5 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 4 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 5 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67516406 -644.67548945 0.00000000 + GX1 / ANGSTROM 2.07885448 2.08101566 2.07856774 0.00329118 -0.00000000 + GY1 / ANGSTROM -0.16317466 -0.16726757 -0.16770854 -0.00029671 -0.00000000 + GZ1 / ANGSTROM 0.34020200 0.31579167 0.31415984 -0.00062155 0.00000000 + GX2 / ANGSTROM 0.74421016 0.76225541 0.76637232 -0.00300799 0.00000000 + GY2 / ANGSTROM 2.06541754 2.09009911 2.09369881 -0.00108151 0.00000000 + GZ2 / ANGSTROM -0.59885890 -0.57880037 -0.57897479 0.00117849 0.00000000 + GX3 / ANGSTROM 2.78851407 2.80248833 2.80281907 -0.00076942 0.01317661 + GY3 / ANGSTROM 0.98593832 0.97488459 0.97224707 -0.00120931 0.02600021 + GZ3 / ANGSTROM 0.05412532 0.02884227 0.02364386 0.00249986 0.03552200 + GX4 / ANGSTROM 2.11659150 2.13917725 2.14179763 0.00169986 0.04541331 + GY4 / ANGSTROM 2.10549569 2.10681605 2.10832615 0.00164875 0.05142492 + GZ4 / ANGSTROM -0.41650302 -0.42673620 -0.42290170 -0.00103246 0.05791704 + GX5 / ANGSTROM -3.62450733 -3.62006023 -3.62153876 0.00223253 0.07612513 + GY5 / ANGSTROM 0.95730434 0.91726961 0.91449731 0.00049620 0.08319314 + GZ5 / ANGSTROM -0.00088515 -0.02478967 -0.02817506 -0.00175070 0.09964508 + GX6 / ANGSTROM 0.69554038 0.69212864 0.69042426 -0.00343622 0.11021861 + GY6 / ANGSTROM -0.22486049 -0.20641394 -0.20306432 -0.00018946 0.19321589 + GZ6 / ANGSTROM 0.16068549 0.16457088 0.16488241 0.00134864 0.21907474 + GX7 / ANGSTROM 0.04316761 0.04827326 0.04839546 -0.00063266 0.22946089 + GY7 / ANGSTROM 0.91309451 0.94224250 0.94780211 -0.00064997 0.24949264 + GZ7 / ANGSTROM -0.30638644 -0.29160902 -0.28941669 -0.00673464 0.29367983 + GX8 / ANGSTROM 0.66409550 0.63658557 0.63368574 0.00205793 0.29754246 + GY8 / ANGSTROM -2.47330167 -2.45803434 -2.45659072 -0.00077967 0.33699961 + GZ8 / ANGSTROM 0.92598945 0.92201162 0.91806136 0.00054119 0.35094336 + GX9 / ANGSTROM -1.87838200 -1.91612826 -1.92056480 0.00199990 0.37181518 + GY9 / ANGSTROM 1.30351311 1.22542322 1.21157770 0.00138760 0.38467564 + GZ9 / ANGSTROM 1.63034795 1.66066583 1.65743597 0.01313312 0.42352634 + GX10 / ANGSTROM -1.27378785 -1.30031256 -1.30147682 -0.00243424 0.46269219 + GY10 / ANGSTROM -1.59141538 -1.52945991 -1.52707912 -0.00241833 0.49582213 + GZ10 / ANGSTROM 0.26522208 0.32376330 0.33080440 0.00075561 0.55889098 + GX11 / ANGSTROM 0.05747208 0.03778219 0.03559422 0.00192861 0.62118078 + GY11 / ANGSTROM -1.51312974 -1.48359561 -1.48051627 0.00189012 0.80356036 + GZ11 / ANGSTROM 0.49018463 0.50924383 0.50951404 0.00179061 0.91508700 + GX12 / ANGSTROM -2.22857540 -2.23765646 -2.24039942 -0.00153081 1.17632562 + GY12 / ANGSTROM 1.08811964 1.05915956 1.05564726 0.00165505 1.28111982 + GZ12 / ANGSTROM 0.49567096 0.50724798 0.50525313 -0.00787460 1.48246928 + GX13 / ANGSTROM -1.32948564 -1.32162187 -1.32172790 0.00247124 1.80146269 + GY13 / ANGSTROM 0.94394495 0.99367809 1.00521060 -0.00246633 2.31818701 + GZ13 / ANGSTROM -0.53117117 -0.51159007 -0.51008186 -0.00298146 2.34074571 + GX14 / ANGSTROM -1.63114362 -1.68000106 -1.67375707 -0.00181148 2.37371608 + GY14 / ANGSTROM -2.44813356 -2.37466337 -2.37319497 0.00238650 2.60555815 + GZ14 / ANGSTROM 0.48227623 0.54840825 0.56851318 -0.00227951 3.25625530 + GX15 / ANGSTROM 2.57593464 2.57381642 2.57005523 -0.00022425 3.40934641 + GY15 / ANGSTROM -1.03521100 -1.05097652 -1.05275110 0.00063550 3.91069406 + GZ15 / ANGSTROM 0.70766414 0.66379595 0.66340818 -0.00083088 4.09869609 + GX16 / ANGSTROM 0.20348317 0.22799227 0.23556100 -0.00036192 4.35107031 + GY16 / ANGSTROM 2.91673080 2.95669323 2.95979452 0.00104667 4.67168690 + GZ16 / ANGSTROM -0.95689000 -0.91124321 -0.91757224 0.00149447 5.09059603 + GX17 / ANGSTROM 3.85066796 3.86756942 3.86823519 0.00157665 5.33420073 + GY17 / ANGSTROM 1.00887002 0.98387525 0.97560052 0.00024521 5.73039209 + GZ17 / ANGSTROM 0.19331437 0.15609222 0.14207448 0.00044274 5.93285368 + GX18 / ANGSTROM 2.65461087 2.68809910 2.69168085 0.00007200 5.96746567 + GY18 / ANGSTROM 3.00529109 2.99827254 3.00236759 -0.00060601 6.78375819 + GZ18 / ANGSTROM -0.63677318 -0.65775704 -0.64401093 -0.00062907 7.00670289 + GX19 / ANGSTROM -3.75735735 -3.71988442 -3.71921093 -0.00029518 7.45090005 + GY19 / ANGSTROM -0.02417449 -0.05624420 -0.05639445 -0.00214248 7.61296843 + GZ19 / ANGSTROM -0.43509487 -0.48885339 -0.49570252 -0.00078835 7.80588066 + GX20 / ANGSTROM -4.31709698 -4.33661138 -4.33432709 -0.00308327 8.06051064 + GY20 / ANGSTROM 1.09857292 1.02075278 1.01300765 0.00004774 8.92187021 + GZ20 / ANGSTROM 0.81384849 0.77753898 0.77529421 0.00256356 9.02821255 + GX21 / ANGSTROM -3.81062626 -3.80272728 -3.80800591 0.00025754 9.15250314 + GY21 / ANGSTROM 1.68978803 1.66616894 1.66620221 0.00040045 10.34377951 + GZ21 / ANGSTROM -0.77444837 -0.78407381 -0.78368927 -0.00022504 12.78525577 + Convergence: 0.00000000 (line search) 0.08117814 0.01115704 (total) + + Geometry written to block 6 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 6 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.927923783 -0.316923206 0.593676053 + 2 C 6.00 1.448233807 3.956517360 -1.094103784 + 3 C 6.00 5.296560446 1.837280696 0.044680425 + 4 C 6.00 4.047410945 3.984159012 -0.799168395 + 5 C 6.00 -6.843716425 1.728149467 -0.053243143 + 6 C 6.00 1.304712771 -0.383735958 0.311582595 + 7 C 6.00 0.091454168 1.791086412 -0.546918286 + 8 O 8.00 1.197492494 -4.642283686 1.734884540 + 9 O 8.00 -3.629341499 2.289550048 3.132100061 + 10 O 8.00 -2.459434755 -2.885761319 0.625129721 + 11 C 6.00 0.067263321 -2.797770282 0.962842004 + 12 C 6.00 -4.233741326 1.994884203 0.954790047 + 13 O 8.00 -2.497703759 1.899572745 -0.963915022 + 14 H 1.00 -3.162942481 -4.484688559 1.074334221 + 15 H 1.00 4.856700518 -1.989411257 1.253659765 + 16 H 1.00 0.445145779 5.593201051 -1.733960240 + 17 H 1.00 7.309905116 1.843617791 0.268481863 + 18 H 1.00 5.086539634 5.673652483 -1.217004291 + 19 H 1.00 -7.028290073 -0.106570072 -0.936742010 + 20 H 1.00 -8.190691171 1.914307037 1.465093719 + 21 H 1.00 -7.196088278 3.148665850 -1.480958083 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610585560 1- 6 2.639181062 1-15 2.023714655 2- 4 2.616003200 2- 7 2.613303302 + ( 1.381462380) ( 1.396594469) ( 1.070903673) ( 1.384329272) ( 1.382900548) + + 2-16 2.023446411 3- 4 2.623269298 3-17 2.025755168 4-18 2.027008499 5-12 2.810560149 + ( 1.070761725) ( 1.388174326) ( 1.071983466) ( 1.072646700) ( 1.487284375) + + 5-19 2.044708651 5-20 2.038220408 5-21 2.044603303 6- 7 2.634173977 6-11 2.789799576 + ( 1.082013217) ( 1.078579787) ( 1.081957470) ( 1.393944833) ( 1.476298353) + + 7-13 2.624765577 8-11 2.296888625 9-12 2.278772917 10-11 2.550685236 10-14 1.803684042 + ( 1.388966122) ( 1.215461112) ( 1.205874692) ( 1.349764494) ( 0.954468487) + + 12-13 2.589274001 + ( 1.370184789) + + Bond angles + + 1- 3- 4 119.55963719 1- 3-17 120.02651433 1- 6- 7 118.14673460 1- 6-11 115.96563470 + + 2- 4- 3 120.04877496 2- 4-18 119.66388433 2- 7- 6 120.87961285 2- 7-13 116.39937184 + + 3- 1- 6 121.29898845 3- 1-15 120.65979064 3- 4-18 120.28665261 4- 2- 7 120.06561046 + + 4- 2-16 121.30869887 4- 3-17 120.41379392 5-12- 9 126.96041616 5-12-13 110.69265612 + + 6- 1-15 118.04115998 6- 7-13 122.69979264 6-11- 8 123.71668567 6-11-10 115.99758771 + + 7- 2-16 118.62482793 7- 6-11 125.88761399 7-13-12 123.03645252 8-11-10 120.28108349 + + 9-12-13 122.34096207 11-10-14 112.58031061 12- 5-19 108.90243629 12- 5-20 109.74587802 + + 12- 5-21 110.15448643 19- 5-20 110.13155188 19- 5-21 107.82635415 20- 5-21 110.04913840 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.81019554 + + + Eigenvalues of metric + + 1 0.499E-03 0.166E-02 0.287E-02 0.410E-02 0.519E-02 0.573E-02 0.692E-02 0.856E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494637. AND WROTE 27519660. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.73 SEC + SORT2 READ 27519660. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.95 SEC, REAL TIME: 1.74 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67538096 2021.820182 -0.25204 0.58568 -1.02408 0 start + 2 0.000D+00 0.176D-03 -644.67559641 2021.861533 -0.25561 0.59002 -1.02158 1 diag + 3 0.268D-03 0.512D-04 -644.67562214 2021.844856 -0.25520 0.59117 -1.01996 2 diag + 4 0.955D-04 0.130D-04 -644.67562358 2021.848745 -0.25691 0.59138 -1.02077 3 diag + 5 0.255D-04 0.558D-05 -644.67562391 2021.851018 -0.25608 0.59150 -1.02030 4 diag + 6 0.123D-04 0.209D-05 -644.67562396 2021.848877 -0.25653 0.59154 -1.02048 5 diag + 7 0.437D-05 0.854D-06 -644.67562397 2021.849336 -0.25642 0.59158 -1.02039 6 diag + 8 0.199D-05 0.345D-06 -644.67562397 2021.849439 -0.25643 0.59159 -1.02043 7 orth + 9 0.734D-06 0.160D-06 -644.67562397 2021.849395 -0.25643 0.59159 -1.02040 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675623967613 + Nuclear energy 786.81019554 + One-electron energy -2442.41051708 + Two-electron energy 1010.92469757 + Virial quotient -0.99957684 + !RHF STATE 1.1 Dipole moment -0.25643010 0.59159127 -1.02040311 + Dipole moment /Debye -0.65173761 1.50357654 -2.59343614 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624341 -20.620345 -20.570639 -20.569398 -11.423749 -11.415261 -11.341479 -11.277576 -11.268796 -11.266195 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256889 -11.254340 -11.245555 -1.498180 -1.487508 -1.391516 -1.382992 -1.191170 -1.073022 -1.064340 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.021990 -0.925807 -0.877330 -0.837246 -0.804611 -0.734417 -0.718553 -0.699537 -0.693638 -0.674850 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668178 -0.648071 -0.635870 -0.625545 -0.591101 -0.585421 -0.576599 -0.561902 -0.537880 -0.522574 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519533 -0.487150 -0.471529 -0.464177 -0.454664 -0.365509 -0.353588 0.074377 0.127756 + + HOMO 47.1 -0.353588 = -9.6216eV + LUMO 48.1 0.074377 = 2.0239eV + LUMO-HOMO 0.427965 = 11.6455eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.59 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF INT + CPU TIMES * 238.12 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 296.03 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 238.0 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67562397 + C 2.0785677448 -0.1677085377 0.3141598367 + C 0.7663723238 2.0936988141 -0.5789747870 + C 2.8028190743 0.9722470706 0.0236438626 + C 2.1417976278 2.1083261459 -0.4229017007 + C -3.6215387569 0.9144973119 -0.0281750577 + C 0.6904242625 -0.2030643233 0.1648824082 + C 0.0483954615 0.9478021087 -0.2894166920 + O 0.6336857355 -2.4565907243 0.9180613589 + O -1.9205648048 1.2115777042 1.6574359685 + O -1.3014768193 -1.5270791205 0.3308044009 + C 0.0355942164 -1.4805162694 0.5095140441 + C -2.2403994183 1.0556472551 0.5052531320 + O -1.3217279039 1.0052106034 -0.5100818613 + H -1.6737570744 -2.3731949750 0.5685131848 + H 2.5700552253 -1.0527510963 0.6634081757 + H 0.2355610008 2.9597945217 -0.9175722402 + H 3.8682351873 0.9756005170 0.1420744827 + H 2.6916808469 3.0023675858 -0.6440109339 + H -3.7192109250 -0.0563944532 -0.4957025225 + H -4.3343270935 1.0130076550 0.7752942052 + H -3.8080059107 1.6662022064 -0.7836892653 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000313371 -0.000152792 0.000095001 + 2 -0.000120869 -0.000043711 0.000017550 + 3 -0.000341607 -0.000077384 0.000357033 + 4 0.000078657 0.000447726 0.000216806 + 5 0.000445086 -0.000118332 -0.000157597 + 6 -0.000732523 0.000169598 0.000368211 + 7 -0.000438613 -0.000890542 -0.002762552 + 8 -0.000059857 0.000301666 -0.000196741 + 9 0.000226972 0.000012135 0.001322899 + 10 0.000438052 -0.000258197 0.000188360 + 11 0.000205575 -0.000353040 0.001023660 + 12 -0.000162848 0.000807696 -0.000698266 + 13 0.000265738 -0.000211153 0.000330655 + 14 -0.000473058 0.000211481 -0.000505458 + 15 0.000177429 -0.000171643 0.000092171 + 16 0.000080198 0.000354872 0.000280716 + 17 0.000337103 -0.000050339 -0.000340843 + 18 0.000108676 0.000271108 0.000183683 + 19 0.000050036 -0.000427762 -0.000087758 + 20 -0.000317334 0.000009461 0.000410789 + 21 -0.000080185 0.000169153 -0.000138320 + + Nuclear force contribution to virial = 0.011560940 + Reading points 1 to 6 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 6 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67548945 -644.67562397 0.00000000 + GX1 / ANGSTROM 2.08101566 2.07856774 2.07844602 0.00059218 -0.00000000 + GY1 / ANGSTROM -0.16726757 -0.16770854 -0.16721674 -0.00028874 -0.00000000 + GZ1 / ANGSTROM 0.31579167 0.31415984 0.31314982 0.00017953 -0.00000000 + GX2 / ANGSTROM 0.76225541 0.76637232 0.76848812 -0.00022841 -0.00000000 + GY2 / ANGSTROM 2.09009911 2.09369881 2.09568766 -0.00008260 -0.00000000 + GZ2 / ANGSTROM -0.57880037 -0.57897479 -0.57712236 0.00003317 0.00000000 + GX3 / ANGSTROM 2.80248833 2.80281907 2.80412335 -0.00064554 0.01380731 + GY3 / ANGSTROM 0.97488459 0.97224707 0.97188062 -0.00014624 0.02656649 + GZ3 / ANGSTROM 0.02884227 0.02364386 0.02299790 0.00067469 0.03608936 + GX4 / ANGSTROM 2.13917725 2.14179763 2.14406202 0.00014864 0.04647083 + GY4 / ANGSTROM 2.10681605 2.10832615 2.10728098 0.00084608 0.05239900 + GZ4 / ANGSTROM -0.42673620 -0.42290170 -0.42546149 0.00040970 0.05911355 + GX5 / ANGSTROM -3.62006023 -3.62153876 -3.62310273 0.00084109 0.07712931 + GY5 / ANGSTROM 0.91726961 0.91449731 0.91359828 -0.00022362 0.08445240 + GZ5 / ANGSTROM -0.02478967 -0.02817506 -0.03066626 -0.00029781 0.10310656 + GX6 / ANGSTROM 0.69212864 0.69042426 0.69066913 -0.00138427 0.11299254 + GY6 / ANGSTROM -0.20641394 -0.20306432 -0.20088152 0.00032049 0.19458243 + GZ6 / ANGSTROM 0.16457088 0.16488241 0.16586022 0.00069582 0.21862388 + GX7 / ANGSTROM 0.04827326 0.04839546 0.04899829 -0.00082886 0.23276668 + GY7 / ANGSTROM 0.94224250 0.94780211 0.95136015 -0.00168288 0.25455358 + GZ7 / ANGSTROM -0.29160902 -0.28941669 -0.28519986 -0.00522047 0.29410861 + GX8 / ANGSTROM 0.63658557 0.63368574 0.63327448 -0.00011311 0.29789923 + GY8 / ANGSTROM -2.45803434 -2.45659072 -2.45654095 0.00057007 0.33699927 + GZ8 / ANGSTROM 0.92201162 0.91806136 0.91178220 -0.00037179 0.35153144 + GX9 / ANGSTROM -1.91612826 -1.92056480 -1.92616718 0.00042892 0.37330307 + GY9 / ANGSTROM 1.22542322 1.21157770 1.19902959 0.00002293 0.38678075 + GZ9 / ANGSTROM 1.66066583 1.65743597 1.65890583 0.00249992 0.42899634 + GX10 / ANGSTROM -1.30031256 -1.30147682 -1.30230974 0.00082780 0.46717578 + GY10 / ANGSTROM -1.52945991 -1.52707912 -1.52489379 -0.00048792 0.49637287 + GZ10 / ANGSTROM 0.32376330 0.33080440 0.33496161 0.00035595 0.56330618 + GX11 / ANGSTROM 0.03778219 0.03559422 0.03491638 0.00038848 0.62296842 + GY11 / ANGSTROM -1.48359561 -1.48051627 -1.47841997 -0.00066715 0.80807890 + GZ11 / ANGSTROM 0.50924383 0.50951404 0.50813253 0.00193444 0.92085628 + GX12 / ANGSTROM -2.23765646 -2.24039942 -2.24309712 -0.00030774 1.18056940 + GY12 / ANGSTROM 1.05915956 1.05564726 1.05175323 0.00152632 1.28110826 + GZ12 / ANGSTROM 0.50724798 0.50525313 0.50604366 -0.00131953 1.48947966 + GX13 / ANGSTROM -1.32162187 -1.32172790 -1.32136212 0.00050217 1.81225537 + GY13 / ANGSTROM 0.99367809 1.00521060 1.01178225 -0.00039902 2.32011731 + GZ13 / ANGSTROM -0.51159007 -0.51008186 -0.50624252 0.00062485 2.34558048 + GX14 / ANGSTROM -1.68000106 -1.67375707 -1.66991536 -0.00089395 2.38452565 + GY14 / ANGSTROM -2.37466337 -2.37319497 -2.37073830 0.00039964 2.61557266 + GZ14 / ANGSTROM 0.54840825 0.56851318 0.58266397 -0.00095518 3.25952048 + GX15 / ANGSTROM 2.57381642 2.57005523 2.56901306 0.00033529 3.41357411 + GY15 / ANGSTROM -1.05097652 -1.05275110 -1.05341110 -0.00032436 3.91400436 + GZ15 / ANGSTROM 0.66379595 0.66340818 0.66077014 0.00017418 4.10795590 + GX16 / ANGSTROM 0.22799227 0.23556100 0.23764702 0.00015155 4.36986463 + GY16 / ANGSTROM 2.95669323 2.95979452 2.96158139 0.00067061 4.69479410 + GZ16 / ANGSTROM -0.91124321 -0.91757224 -0.91557151 0.00053048 5.09431745 + GX17 / ANGSTROM 3.86756942 3.86823519 3.86876114 0.00063703 5.33712056 + GY17 / ANGSTROM 0.98387525 0.97560052 0.97465479 -0.00009513 5.74492262 + GZ17 / ANGSTROM 0.15609222 0.14207448 0.14404271 -0.00064410 5.93605835 + GX18 / ANGSTROM 2.68809910 2.69168085 2.69517751 0.00020537 5.97506293 + GY18 / ANGSTROM 2.99827254 3.00236759 2.99921260 0.00051232 6.80253855 + GZ18 / ANGSTROM -0.65775704 -0.64401093 -0.65172497 0.00034711 7.02294590 + GX19 / ANGSTROM -3.71988442 -3.71921093 -3.72054799 0.00009455 7.45195592 + GY19 / ANGSTROM -0.05624420 -0.05639445 -0.05415850 -0.00080835 7.61940872 + GZ19 / ANGSTROM -0.48885339 -0.49570252 -0.50317854 -0.00016584 7.81045429 + GX20 / ANGSTROM -4.33661138 -4.33432709 -4.33684013 -0.00059967 8.07666984 + GY20 / ANGSTROM 1.02075278 1.01300765 1.00826926 0.00001788 9.02708022 + GZ20 / ANGSTROM 0.77753898 0.77529421 0.77098964 0.00077628 9.06639488 + GX21 / ANGSTROM -3.80272728 -3.80800591 -3.80805415 -0.00015153 9.20425331 + GY21 / ANGSTROM 1.66616894 1.66620221 1.66885007 0.00031965 10.39254516 + GZ21 / ANGSTROM -0.78407381 -0.78368927 -0.78261270 -0.00026139 12.81349858 + Convergence: 0.00000000 (line search) 0.05546275 0.00408827 (total) + + Geometry written to block 7 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 7 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.927693756 -0.315993841 0.591767392 + 2 C 6.00 1.452232090 3.960275740 -1.090603209 + 3 C 6.00 5.299025162 1.836588200 0.043459731 + 4 C 6.00 4.051690021 3.982183939 -0.804005704 + 5 C 6.00 -6.846671899 1.726450541 -0.057950831 + 6 C 6.00 1.305175502 -0.379611050 0.313430398 + 7 C 6.00 0.092593357 1.797810127 -0.538949634 + 8 O 8.00 1.196715331 -4.642189617 1.723018652 + 9 O 8.00 -3.639928446 2.265837545 3.134877688 + 10 O 8.00 -2.461008753 -2.881631633 0.632985699 + 11 C 6.00 0.065982392 -2.793808852 0.960231318 + 12 C 6.00 -4.238839249 1.987525558 0.956283934 + 13 O 8.00 -2.497012521 1.911991348 -0.956659711 + 14 H 1.00 -3.155682701 -4.480046118 1.101075322 + 15 H 1.00 4.854731113 -1.990658479 1.248674607 + 16 H 1.00 0.449087784 5.596577745 -1.730179415 + 17 H 1.00 7.310899030 1.841830617 0.272201279 + 18 H 1.00 5.093147363 5.667690422 -1.231581715 + 19 H 1.00 -7.030816753 -0.102344727 -0.950869627 + 20 H 1.00 -8.195440118 1.905352764 1.456959262 + 21 H 1.00 -7.196179444 3.153669588 -1.478923674 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610517298 1- 6 2.638014523 1-15 2.023716136 2- 4 2.615301059 2- 7 2.613273174 + ( 1.381426258) ( 1.395977163) ( 1.070904457) ( 1.383957715) ( 1.382884604) + + 2-16 2.023076982 3- 4 2.622522392 3-17 2.024842374 4-18 2.026915574 5-12 2.810271064 + ( 1.070566231) ( 1.387779080) ( 1.071500436) ( 1.072597526) ( 1.487131398) + + 5-19 2.043454291 5-20 2.036205860 5-21 2.044082569 6- 7 2.634021670 6-11 2.789677763 + ( 1.081349438) ( 1.077513734) ( 1.081681909) ( 1.393864236) ( 1.476233893) + + 7-13 2.625562352 8-11 2.297153227 9-12 2.276493456 10-11 2.549605221 10-14 1.804607618 + ( 1.389387758) ( 1.215601133) ( 1.204668453) ( 1.349192975) ( 0.954957222) + + 12-13 2.588246347 + ( 1.369640978) + + Bond angles + + 1- 3- 4 119.51473351 1- 3-17 120.02336794 1- 6- 7 118.15496812 1- 6-11 115.97658762 + + 2- 4- 3 120.08615549 2- 4-18 119.64010530 2- 7- 6 120.85368190 2- 7-13 116.33292962 + + 3- 1- 6 121.32880033 3- 1-15 120.65705158 3- 4-18 120.27306491 4- 2- 7 120.06147713 + + 4- 2-16 121.38027666 4- 3-17 120.46188915 5-12- 9 126.93246624 5-12-13 110.79634600 + + 6- 1-15 118.01408985 6- 7-13 122.78461560 6-11- 8 123.68831615 6-11-10 116.12411099 + + 7- 2-16 118.55784385 7- 6-11 125.86839539 7-13-12 123.19185546 8-11-10 120.18343877 + + 9-12-13 122.26410231 11-10-14 112.25612929 12- 5-19 108.93325684 12- 5-20 109.75556214 + + 12- 5-21 110.16287100 19- 5-20 110.12298003 19- 5-21 107.80046170 20- 5-21 110.03460251 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.90008295 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.287E-02 0.410E-02 0.518E-02 0.572E-02 0.691E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494577. AND WROTE 27514891. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.92 SEC + SORT2 READ 27514891. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.79 SEC, REAL TIME: 1.29 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67552166 2022.000745 -0.25100 0.59498 -1.01555 0 start + 2 0.000D+00 0.133D-03 -644.67564605 2022.021594 -0.25150 0.59695 -1.01251 1 diag + 3 0.173D-03 0.390D-04 -644.67566092 2022.012585 -0.25203 0.59820 -1.01222 2 diag + 4 0.725D-04 0.857D-05 -644.67566153 2022.017071 -0.25193 0.59798 -1.01186 3 diag + 5 0.174D-04 0.467D-05 -644.67566170 2022.016529 -0.25223 0.59825 -1.01200 4 diag + 6 0.798D-05 0.163D-05 -644.67566173 2022.016142 -0.25209 0.59824 -1.01190 5 diag + 7 0.329D-05 0.627D-06 -644.67566173 2022.015975 -0.25221 0.59830 -1.01194 6 diag + 8 0.142D-05 0.228D-06 -644.67566173 2022.016251 -0.25216 0.59829 -1.01192 7 orth + 9 0.543D-06 0.964D-07 -644.67566173 2022.016123 -0.25219 0.59830 -1.01193 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675661730415 + Nuclear energy 786.90008295 + One-electron energy -2442.58380642 + Two-electron energy 1011.00806174 + Virial quotient -0.99955376 + !RHF STATE 1.1 Dipole moment -0.25218583 0.59830188 -1.01192975 + Dipole moment /Debye -0.64095046 1.52063210 -2.57190041 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624600 -20.620267 -20.570524 -20.569110 -11.423651 -11.415049 -11.341626 -11.277582 -11.268730 -11.266150 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256807 -11.254266 -11.245268 -1.498610 -1.487891 -1.391796 -1.382915 -1.191409 -1.073151 -1.064448 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022172 -0.925787 -0.877457 -0.837248 -0.804574 -0.734388 -0.718742 -0.699705 -0.693776 -0.675026 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668274 -0.648237 -0.636023 -0.625702 -0.591301 -0.585472 -0.576828 -0.561980 -0.538444 -0.522542 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519462 -0.487274 -0.471655 -0.464162 -0.454549 -0.365660 -0.353550 0.074420 0.127742 + + HOMO 47.1 -0.353550 = -9.6206eV + LUMO 48.1 0.074420 = 2.0251eV + LUMO-HOMO 0.427970 = 11.6457eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.57 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF INT + CPU TIMES * 285.72 12.26 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 347.68 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 285.6 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67566173 + C 2.0784460195 -0.1672167389 0.3131498168 + C 0.7684881245 2.0956876629 -0.5771223625 + C 2.8041233458 0.9718806178 0.0229978991 + C 2.1440620169 2.1072809826 -0.4254614944 + C -3.6231027266 0.9135982790 -0.0306662593 + C 0.6906691294 -0.2008815160 0.1658602231 + C 0.0489982943 0.9513601451 -0.2851998633 + O 0.6332744786 -2.4565409452 0.9117822011 + O -1.9261671762 1.1990295880 1.6589058254 + O -1.3023097432 -1.5248937851 0.3349616054 + C 0.0349163780 -1.4784199708 0.5081325287 + C -2.2430971233 1.0517532277 0.5060436631 + O -1.3213621168 1.0117822453 -0.5062425157 + H -1.6699153641 -2.3707383009 0.5826639657 + H 2.5690130609 -1.0534110978 0.6607701435 + H 0.2376470200 2.9615813910 -0.9155715140 + H 3.8687611442 0.9746547851 0.1440427133 + H 2.6951775068 2.9992125989 -0.6517249745 + H -3.7205479866 -0.0541584971 -0.5031785353 + H -4.3368401283 1.0082692577 0.7709896359 + H -3.8080541538 1.6688500706 -0.7826127021 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000217718 0.000006240 -0.000204799 + 2 0.000324110 0.000243794 0.000159397 + 3 0.000026853 0.000246203 0.000343265 + 4 -0.000216516 -0.000152498 0.000109580 + 5 -0.000051549 -0.000318428 0.000389056 + 6 0.000062027 0.000305239 0.000538138 + 7 -0.000101564 -0.001062226 -0.002446963 + 8 -0.000227266 0.000270688 -0.000280155 + 9 -0.000157738 -0.000275087 -0.000978444 + 10 0.000781901 0.000220021 -0.000102742 + 11 -0.000508128 -0.000388874 0.000823248 + 12 0.000114978 0.000769795 0.000471952 + 13 -0.000074280 0.000245457 0.001023842 + 14 -0.000103987 -0.000234639 -0.000037436 + 15 0.000153798 -0.000197256 0.000035401 + 16 0.000012513 0.000167157 0.000348552 + 17 -0.000039300 -0.000017448 -0.000094705 + 18 0.000096107 0.000160355 0.000008015 + 19 0.000051779 0.000050746 0.000108335 + 20 0.000144327 -0.000045690 -0.000215562 + 21 -0.000070348 0.000006450 0.000002026 + + Nuclear force contribution to virial = -0.003733151 + Reading points 1 to 7 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 7 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67562397 -644.67566173 0.00000000 + GX1 / ANGSTROM 2.07856774 2.07844602 2.07899139 -0.00041143 -0.00000000 + GY1 / ANGSTROM -0.16770854 -0.16721674 -0.16675668 0.00001179 -0.00000000 + GZ1 / ANGSTROM 0.31415984 0.31314982 0.31204115 -0.00038701 -0.00000000 + GX2 / ANGSTROM 0.76637232 0.76848812 0.76992092 0.00061248 0.00000000 + GY2 / ANGSTROM 2.09369881 2.09568766 2.09790552 0.00046070 0.00000000 + GZ2 / ANGSTROM -0.57897479 -0.57712236 -0.57453618 0.00030122 0.00000000 + GX3 / ANGSTROM 2.80281907 2.80412335 2.80581673 0.00005074 0.01390378 + GY3 / ANGSTROM 0.97224707 0.97188062 0.97079489 0.00046526 0.02662232 + GZ3 / ANGSTROM 0.02364386 0.02299790 0.01913603 0.00064868 0.03618693 + GX4 / ANGSTROM 2.14179763 2.14406202 2.14603765 -0.00040916 0.04668066 + GY4 / ANGSTROM 2.10832615 2.10728098 2.10703272 -0.00028818 0.05250042 + GZ4 / ANGSTROM -0.42290170 -0.42546149 -0.42753194 0.00020708 0.05929348 + GX5 / ANGSTROM -3.62153876 -3.62310273 -3.62366551 -0.00009741 0.07736777 + GY5 / ANGSTROM 0.91449731 0.91359828 0.91238306 -0.00060174 0.08473029 + GZ5 / ANGSTROM -0.02817506 -0.03066626 -0.03514632 0.00073521 0.10405087 + GX6 / ANGSTROM 0.69042426 0.69066913 0.69100573 0.00011721 0.11350479 + GY6 / ANGSTROM -0.20306432 -0.20088152 -0.19857305 0.00057682 0.19494740 + GZ6 / ANGSTROM 0.16488241 0.16586022 0.16804714 0.00101693 0.22185313 + GX7 / ANGSTROM 0.04839546 0.04899829 0.04968543 -0.00019193 0.23380785 + GY7 / ANGSTROM 0.94780211 0.95136015 0.95521517 -0.00200732 0.25407411 + GZ7 / ANGSTROM -0.28941669 -0.28519986 -0.27926442 -0.00462409 0.29471158 + GX8 / ANGSTROM 0.63368574 0.63327448 0.63352265 -0.00042947 0.29844075 + GY8 / ANGSTROM -2.45659072 -2.45654095 -2.45621804 0.00051153 0.33791132 + GZ8 / ANGSTROM 0.91806136 0.91178220 0.90710435 -0.00052942 0.35364019 + GX9 / ANGSTROM -1.92056480 -1.92616718 -1.93375422 -0.00029808 0.37496225 + GY9 / ANGSTROM 1.21157770 1.19902959 1.18360165 -0.00051984 0.38980513 + GZ9 / ANGSTROM 1.65743597 1.65890583 1.66472564 -0.00184899 0.42976457 + GX10 / ANGSTROM -1.30147682 -1.30230974 -1.30385392 0.00147758 0.46845540 + GY10 / ANGSTROM -1.52707912 -1.52489379 -1.52097568 0.00041578 0.50384169 + GZ10 / ANGSTROM 0.33080440 0.33496161 0.34165904 -0.00019415 0.56472865 + GX11 / ANGSTROM 0.03559422 0.03491638 0.03456205 -0.00096022 0.62381229 + GY11 / ANGSTROM -1.48051627 -1.47841997 -1.47592274 -0.00073487 0.81029059 + GZ11 / ANGSTROM 0.50951404 0.50813253 0.50859982 0.00155571 0.92395127 + GX12 / ANGSTROM -2.24039942 -2.24309712 -2.24594763 0.00021728 1.18485164 + GY12 / ANGSTROM 1.05564726 1.05175323 1.04632853 0.00145470 1.28323600 + GZ12 / ANGSTROM 0.50525313 0.50604366 0.50905121 0.00089186 1.48895874 + GX13 / ANGSTROM -1.32172790 -1.32136212 -1.32063719 -0.00014037 1.81720172 + GY13 / ANGSTROM 1.00521060 1.01178225 1.01743464 0.00046385 2.32418230 + GZ13 / ANGSTROM -0.51008186 -0.50624252 -0.50055726 0.00193478 2.34594687 + GX14 / ANGSTROM -1.67375707 -1.66991536 -1.66999562 -0.00019651 2.38799330 + GY14 / ANGSTROM -2.37319497 -2.37073830 -2.36552005 -0.00044340 2.62064090 + GZ14 / ANGSTROM 0.56851318 0.58266397 0.59622261 -0.00007074 3.26274951 + GX15 / ANGSTROM 2.57005523 2.56901306 2.56856615 0.00029064 3.41888507 + GY15 / ANGSTROM -1.05275110 -1.05341110 -1.05347809 -0.00037276 3.92284146 + GZ15 / ANGSTROM 0.66340818 0.66077014 0.65896978 0.00006690 4.12232650 + GX16 / ANGSTROM 0.23556100 0.23764702 0.23883237 0.00002365 4.37955336 + GY16 / ANGSTROM 2.95979452 2.96158139 2.96322853 0.00031588 4.70877538 + GZ16 / ANGSTROM -0.91757224 -0.91557151 -0.91374554 0.00065867 5.09764706 + GX17 / ANGSTROM 3.86823519 3.86876114 3.87066648 -0.00007427 5.33999802 + GY17 / ANGSTROM 0.97560052 0.97465479 0.97171390 -0.00003297 5.75691382 + GZ17 / ANGSTROM 0.14207448 0.14404271 0.13747151 -0.00017897 5.93995848 + GX18 / ANGSTROM 2.69168085 2.69517751 2.69770282 0.00018162 5.98011759 + GY18 / ANGSTROM 3.00236759 2.99921260 2.99777991 0.00030303 6.80831871 + GZ18 / ANGSTROM -0.64401093 -0.65172497 -0.65615149 0.00001515 7.02801722 + GX19 / ANGSTROM -3.71921093 -3.72054799 -3.72023556 0.00009785 7.45710324 + GY19 / ANGSTROM -0.05639445 -0.05415850 -0.05201428 0.00009590 7.62430664 + GZ19 / ANGSTROM -0.49570252 -0.50317854 -0.51475659 0.00020472 7.81640944 + GX20 / ANGSTROM -4.33432709 -4.33684013 -4.34043952 0.00027274 8.08986462 + GY20 / ANGSTROM 1.01300765 1.00826926 1.00237180 -0.00008634 9.03059026 + GZ20 / ANGSTROM 0.77529421 0.77098964 0.76433974 -0.00040735 9.11054815 + GX21 / ANGSTROM -3.80800591 -3.80805415 -3.80460121 -0.00013294 9.22525132 + GY21 / ANGSTROM 1.66620221 1.66885007 1.67234831 0.00001219 10.41524438 + GZ21 / ANGSTROM -0.78368927 -0.78261270 -0.78315828 0.00000383 12.83208045 + Convergence: 0.00000000 (line search) 0.06594978 0.00369975 (total) + + Geometry written to block 8 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 8 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.928724363 -0.315124454 0.589672322 + 2 C 6.00 1.454939684 3.964466882 -1.085716039 + 3 C 6.00 5.302225188 1.834536470 0.036161861 + 4 C 6.00 4.055423422 3.981714781 -0.807918278 + 5 C 6.00 -6.847735408 1.724154111 -0.066416929 + 6 C 6.00 1.305811584 -0.375248688 0.317563078 + 7 C 6.00 0.093891846 1.805095061 -0.527733274 + 8 O 8.00 1.197184308 -4.641579406 1.714178796 + 9 O 8.00 -3.654265879 2.236682973 3.145875539 + 10 O 8.00 -2.463926824 -2.874227482 0.645642013 + 11 C 6.00 0.065312808 -2.789089770 0.961114378 + 12 C 6.00 -4.244225930 1.977274369 0.961967364 + 13 O 8.00 -2.495642599 1.922672817 -0.945916127 + 14 H 1.00 -3.155834357 -4.470185053 1.126697446 + 15 H 1.00 4.853886574 -1.990785080 1.245272412 + 16 H 1.00 0.451327768 5.599690379 -1.726728828 + 17 H 1.00 7.314499598 1.836273141 0.259783506 + 18 H 1.00 5.097919523 5.664983027 -1.239946614 + 19 H 1.00 -7.030226344 -0.098292740 -0.972748978 + 20 H 1.00 -8.202241973 1.894208181 1.444392786 + 21 H 1.00 -7.189654333 3.160280296 -1.479954676 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610348719 1- 6 2.637675076 1-15 2.023258542 2- 4 2.615336453 2- 7 2.612792116 + ( 1.381337050) ( 1.395797535) ( 1.070662308) ( 1.383976445) ( 1.382630040) + + 2-16 2.022891534 3- 4 2.622472236 3-17 2.024662430 4-18 2.026533639 5-12 2.810677093 + ( 1.070468096) ( 1.387752538) ( 1.071405214) ( 1.072395415) ( 1.487346259) + + 5-19 2.043539393 5-20 2.036210307 5-21 2.043882563 6- 7 2.633851597 6-11 2.789197781 + ( 1.081394473) ( 1.077516087) ( 1.081576070) ( 1.393774237) ( 1.475979897) + + 7-13 2.625717058 8-11 2.297815693 9-12 2.277015723 10-11 2.550259665 10-14 1.804780023 + ( 1.389469624) ( 1.215951695) ( 1.204944825) ( 1.349539292) ( 0.955048456) + + 12-13 2.588540982 + ( 1.369796892) + + Bond angles + + 1- 3- 4 119.49529526 1- 3-17 120.01601713 1- 6- 7 118.15093231 1- 6-11 115.98820564 + + 2- 4- 3 120.10049964 2- 4-18 119.62593050 2- 7- 6 120.86422819 2- 7-13 116.27744212 + + 3- 1- 6 121.34076035 3- 1-15 120.67333138 3- 4-18 120.27292434 4- 2- 7 120.04799308 + + 4- 2-16 121.44214490 4- 3-17 120.48868632 5-12- 9 126.95445031 5-12-13 110.74100569 + + 6- 1-15 117.98587860 6- 7-13 122.81811981 6-11- 8 123.65846113 6-11-10 116.19546604 + + 7- 2-16 118.50978538 7- 6-11 125.86075864 7-13-12 123.35051765 8-11-10 120.14252763 + + 9-12-13 122.29609053 11-10-14 112.13339033 12- 5-19 108.98414784 12- 5-20 109.70524988 + + 12- 5-21 110.16497717 19- 5-20 110.12977498 19- 5-21 107.75559775 20- 5-21 110.07070896 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 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75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.90266346 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.286E-02 0.410E-02 0.518E-02 0.572E-02 0.691E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43494109. AND WROTE 27510169. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.59 SEC + SORT2 READ 27510169. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.78 SEC, REAL TIME: 1.31 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67550470 2022.023038 -0.24609 0.60411 -1.01429 0 start + 2 0.000D+00 0.149D-03 -644.67566153 2022.018998 -0.24621 0.60521 -1.01092 1 diag + 3 0.196D-03 0.436D-04 -644.67568018 2022.019919 -0.24707 0.60610 -1.01119 2 diag + 4 0.812D-04 0.821D-05 -644.67568085 2022.021515 -0.24640 0.60610 -1.01041 3 diag + 5 0.179D-04 0.474D-05 -644.67568101 2022.019851 -0.24709 0.60629 -1.01077 4 diag + 6 0.778D-05 0.174D-05 -644.67568105 2022.020654 -0.24689 0.60629 -1.01067 5 diag + 7 0.382D-05 0.614D-06 -644.67568105 2022.020442 -0.24698 0.60635 -1.01070 6 diag + 8 0.136D-05 0.207D-06 -644.67568105 2022.020442 -0.24697 0.60634 -1.01068 7 orth + 9 0.585D-06 0.932D-07 -644.67568105 2022.020445 -0.24697 0.60635 -1.01070 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675681051003 + Nuclear energy 786.90266346 + One-electron energy -2442.58856699 + Two-electron energy 1011.01022248 + Virial quotient -0.99955620 + !RHF STATE 1.1 Dipole moment -0.24697449 0.60635388 -1.01069844 + Dipole moment /Debye -0.62770542 1.54109691 -2.56877094 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624666 -20.620327 -20.570509 -20.569003 -11.423670 -11.415121 -11.341734 -11.277596 -11.268801 -11.266170 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256797 -11.254293 -11.245253 -1.498478 -1.487613 -1.391636 -1.382744 -1.191566 -1.073232 -1.064571 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022191 -0.925830 -0.877471 -0.837318 -0.804559 -0.734347 -0.718863 -0.699599 -0.693717 -0.675022 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668266 -0.648134 -0.636055 -0.625792 -0.591340 -0.585496 -0.576763 -0.561966 -0.538701 -0.522430 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519482 -0.487416 -0.471670 -0.464132 -0.454439 -0.365727 -0.353556 0.074312 0.127708 + + HOMO 47.1 -0.353556 = -9.6208eV + LUMO 48.1 0.074312 = 2.0221eV + LUMO-HOMO 0.427868 = 11.6429eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.54 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF INT + CPU TIMES * 327.79 12.12 12.26 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 392.53 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 327.7 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67568105 + C 2.0789913931 -0.1667566792 0.3120411535 + C 0.7699209210 2.0979055197 -0.5745361832 + C 2.8058167267 0.9707948888 0.0191360327 + C 2.1460376479 2.1070327151 -0.4275319394 + C -3.6236655113 0.9123830605 -0.0351463250 + C 0.6910057295 -0.1985730532 0.1680471432 + C 0.0496854251 0.9552151664 -0.2792644208 + O 0.6335226506 -2.4562180353 0.9071043508 + O -1.9337542190 1.1836016528 1.6647256378 + O -1.3038539201 -1.5209756767 0.3416590383 + C 0.0345620492 -1.4759227404 0.5085998243 + C -2.2459476322 1.0463285322 0.5090512050 + O -1.3206371851 1.0174346354 -0.5005572562 + H -1.6699956169 -2.3655200500 0.5962226098 + H 2.5685661500 -1.0534780924 0.6589697796 + H 0.2388323687 2.9632285262 -0.9137455421 + H 3.8706664824 0.9717138958 0.1374715108 + H 2.6977028247 2.9977799074 -0.6561514883 + H -3.7202355556 -0.0520142780 -0.5147565890 + H -4.3404395150 1.0023717983 0.7643397431 + H -3.8046012137 1.6723483067 -0.7831582849 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000245220 0.000058220 -0.000159310 + 2 0.000222469 0.000223126 0.000121262 + 3 0.000159524 0.000177108 0.000153061 + 4 -0.000173525 -0.000220384 0.000112261 + 5 -0.000118992 -0.000273906 0.000171533 + 6 0.000317918 0.000210016 0.000481489 + 7 0.000239749 -0.000783210 -0.001959153 + 8 0.000053844 -0.000133928 -0.000133416 + 9 -0.000012687 -0.000248865 -0.000340392 + 10 0.000306933 0.000310101 -0.000208416 + 11 -0.000591821 0.000113526 0.000415418 + 12 -0.000112965 0.000557712 0.000176765 + 13 -0.000079279 0.000389183 0.000821159 + 14 0.000046393 -0.000288330 0.000180089 + 15 0.000008785 -0.000038667 0.000061885 + 16 -0.000056605 0.000011350 0.000258828 + 17 -0.000106450 -0.000054309 -0.000059977 + 18 -0.000004655 0.000042407 0.000069510 + 19 -0.000033476 0.000083043 0.000011551 + 20 0.000239197 -0.000033570 -0.000144976 + 21 -0.000059138 -0.000100621 -0.000029171 + + Nuclear force contribution to virial = -0.002471002 + Reading points 1 to 8 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 8 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67566173 -644.67568105 0.00000000 + GX1 / ANGSTROM 2.07844602 2.07899139 2.08000205 -0.00046340 -0.00000000 + GY1 / ANGSTROM -0.16721674 -0.16675668 -0.16607242 0.00011002 0.00000000 + GZ1 / ANGSTROM 0.31314982 0.31204115 0.31378348 -0.00030105 0.00000000 + GX2 / ANGSTROM 0.76848812 0.76992092 0.76826829 0.00042041 0.00000000 + GY2 / ANGSTROM 2.09568766 2.09790552 2.09673835 0.00042165 0.00000000 + GZ2 / ANGSTROM -0.57712236 -0.57453618 -0.57337638 0.00022915 0.00000000 + GX3 / ANGSTROM 2.80412335 2.80581673 2.80554809 0.00030146 0.01405110 + GY3 / ANGSTROM 0.97188062 0.97079489 0.97164289 0.00033468 0.02666914 + GZ3 / ANGSTROM 0.02299790 0.01913603 0.01861676 0.00028924 0.03622892 + GX4 / ANGSTROM 2.14406202 2.14603765 2.14480737 -0.00032791 0.04677557 + GY4 / ANGSTROM 2.10728098 2.10703272 2.10655914 -0.00041646 0.05252910 + GZ4 / ANGSTROM -0.42546149 -0.42753194 -0.42993503 0.00021214 0.05940703 + GX5 / ANGSTROM -3.62310273 -3.62366551 -3.62476885 -0.00022486 0.07723284 + GY5 / ANGSTROM 0.91359828 0.91238306 0.91721020 -0.00051761 0.08478711 + GZ5 / ANGSTROM -0.03066626 -0.03514632 -0.03694730 0.00032415 0.10419626 + GX6 / ANGSTROM 0.69066913 0.69100573 0.69201252 0.00060078 0.11378864 + GY6 / ANGSTROM -0.20088152 -0.19857305 -0.19928216 0.00039687 0.19498910 + GZ6 / ANGSTROM 0.16586022 0.16804714 0.17064345 0.00090988 0.22174882 + GX7 / ANGSTROM 0.04899829 0.04968543 0.04935970 0.00045306 0.23360743 + GY7 / ANGSTROM 0.95136015 0.95521517 0.95469214 -0.00148005 0.25353280 + GZ7 / ANGSTROM -0.28519986 -0.27926442 -0.27381724 -0.00370226 0.29497220 + GX8 / ANGSTROM 0.63327448 0.63352265 0.63782987 0.00010175 0.29875542 + GY8 / ANGSTROM -2.45654095 -2.45621804 -2.45864030 -0.00025309 0.33815391 + GZ8 / ANGSTROM 0.91178220 0.90710435 0.90411753 -0.00025212 0.35354635 + GX9 / ANGSTROM -1.92616718 -1.93375422 -1.93782446 -0.00002397 0.37505822 + GY9 / ANGSTROM 1.19902959 1.18360165 1.17744889 -0.00047029 0.38996187 + GZ9 / ANGSTROM 1.65890583 1.66472564 1.66801481 -0.00064325 0.42959417 + GX10 / ANGSTROM -1.30230974 -1.30385392 -1.30136915 0.00058002 0.46847816 + GY10 / ANGSTROM -1.52489379 -1.52097568 -1.52484513 0.00058601 0.50388191 + GZ10 / ANGSTROM 0.33496161 0.34165904 0.34207783 -0.00039385 0.56464101 + GX11 / ANGSTROM 0.03491638 0.03456205 0.03753140 -0.00111838 0.62393173 + GY11 / ANGSTROM -1.47841997 -1.47592274 -1.47808280 0.00021453 0.81102635 + GZ11 / ANGSTROM 0.50813253 0.50859982 0.50789822 0.00078503 0.92397559 + GX12 / ANGSTROM -2.24309712 -2.24594763 -2.24789272 -0.00021347 1.18450952 + GY12 / ANGSTROM 1.05175323 1.04632853 1.04400813 0.00105392 1.28442793 + GZ12 / ANGSTROM 0.50604366 0.50905121 0.51134494 0.00033404 1.48720642 + GX13 / ANGSTROM -1.32136212 -1.32063719 -1.32094931 -0.00014982 1.81825535 + GY13 / ANGSTROM 1.01178225 1.01743464 1.01505675 0.00073545 2.32435174 + GZ13 / ANGSTROM -0.50624252 -0.50055726 -0.49641845 0.00155177 2.34512199 + GX14 / ANGSTROM -1.66991536 -1.66999562 -1.66540744 0.00008767 2.38951721 + GY14 / ANGSTROM -2.37073830 -2.36552005 -2.36944279 -0.00054487 2.62343781 + GZ14 / ANGSTROM 0.58266397 0.59622261 0.59870289 0.00034032 3.26306213 + GX15 / ANGSTROM 2.56901306 2.56856615 2.57028064 0.00001660 3.41692182 + GY15 / ANGSTROM -1.05341110 -1.05347809 -1.05193156 -0.00007307 3.92413228 + GZ15 / ANGSTROM 0.66077014 0.65896978 0.66105991 0.00011695 4.12119975 + GX16 / ANGSTROM 0.23764702 0.23883237 0.23615702 -0.00010697 4.38211995 + GY16 / ANGSTROM 2.96158139 2.96322853 2.96032967 0.00002145 4.71041801 + GZ16 / ANGSTROM -0.91557151 -0.91374554 -0.91514468 0.00048911 5.09929619 + GX17 / ANGSTROM 3.86876114 3.87066648 3.87032539 -0.00020116 5.33888063 + GY17 / ANGSTROM 0.97465479 0.97171390 0.97400738 -0.00010263 5.76120949 + GZ17 / ANGSTROM 0.14404271 0.13747151 0.13729466 -0.00011334 5.94174368 + GX18 / ANGSTROM 2.69517751 2.69770282 2.69575471 -0.00000880 5.97858894 + GY18 / ANGSTROM 2.99921260 2.99777991 2.99637927 0.00008014 6.80741073 + GZ18 / ANGSTROM -0.65172497 -0.65615149 -0.66300963 0.00013136 7.02802757 + GX19 / ANGSTROM -3.72054799 -3.72023556 -3.72354444 -0.00006326 7.45967999 + GY19 / ANGSTROM -0.05415850 -0.05201428 -0.04501367 0.00015693 7.62634151 + GZ19 / ANGSTROM -0.50317854 -0.51475659 -0.52030596 0.00002183 7.81737960 + GX20 / ANGSTROM -4.33684013 -4.34043952 -4.34385525 0.00045202 8.09359650 + GY20 / ANGSTROM 1.00826926 1.00237180 1.00725047 -0.00006344 9.02169353 + GZ20 / ANGSTROM 0.77098964 0.76433974 0.76055609 -0.00027396 9.09448774 + GX21 / ANGSTROM -3.80805415 -3.80460121 -3.80008542 -0.00011176 9.22196139 + GY21 / ANGSTROM 1.66885007 1.67234831 1.68066757 -0.00019015 10.41743941 + GZ21 / ANGSTROM -0.78261270 -0.78315828 -0.78263589 -0.00005513 12.84019687 + Convergence: 0.00000000 (line search) 0.04683394 0.00280578 (total) + + Geometry written to block 9 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 9 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.930634230 -0.313831399 0.592964841 + 2 C 6.00 1.451816659 3.962261243 -1.083524327 + 3 C 6.00 5.301717537 1.836138952 0.035180575 + 4 C 6.00 4.053098543 3.980819855 -0.812459453 + 5 C 6.00 -6.849820416 1.733276074 -0.069820287 + 6 C 6.00 1.307714145 -0.376588705 0.322469388 + 7 C 6.00 0.093276306 1.804106679 -0.517439597 + 8 O 8.00 1.205323779 -4.646156820 1.708534524 + 9 O 8.00 -3.661957514 2.225055927 3.152091167 + 10 O 8.00 -2.459231298 -2.881539686 0.646433409 + 11 C 6.00 0.070924059 -2.793171697 0.959788541 + 12 C 6.00 -4.247901605 1.972889452 0.966301897 + 13 O 8.00 -2.496232438 1.918179258 -0.938094914 + 14 H 1.00 -3.147163964 -4.477597950 1.131384496 + 15 H 1.00 4.857126485 -1.987862548 1.249222179 + 16 H 1.00 0.446272096 5.594212329 -1.729372825 + 17 H 1.00 7.313855020 1.840607193 0.259449308 + 18 H 1.00 5.094238115 5.662336203 -1.252906625 + 19 H 1.00 -7.036479228 -0.085063516 -0.983235776 + 20 H 1.00 -8.208696768 1.903427539 1.437242722 + 21 H 1.00 -7.181120727 3.176001434 -1.478967485 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610242370 1- 6 2.637577684 1-15 2.022731293 2- 4 2.615432666 2- 7 2.612224135 + ( 1.381280772) ( 1.395745997) ( 1.070383300) ( 1.384027359) ( 1.382329477) + + 2-16 2.022746771 3- 4 2.622441455 3-17 2.024602105 4-18 2.026194104 5-12 2.810862012 + ( 1.070391491) ( 1.387736250) ( 1.071373291) ( 1.072215741) ( 1.487444114) + + 5-19 2.043410930 5-20 2.036353450 5-21 2.043749541 6- 7 2.633579072 6-11 2.788493998 + ( 1.081326493) ( 1.077591835) ( 1.081505678) ( 1.393630023) ( 1.475607471) + + 7-13 2.625932022 8-11 2.298050725 9-12 2.276970168 10-11 2.551016753 10-14 1.804392112 + ( 1.389583379) ( 1.216076069) ( 1.204920718) ( 1.349939925) ( 0.954843182) + + 12-13 2.588062072 + ( 1.369543464) + + Bond angles + + 1- 3- 4 119.51056358 1- 3-17 120.01214463 1- 6- 7 118.13680076 1- 6-11 115.99224529 + + 2- 4- 3 120.08263787 2- 4-18 119.63148367 2- 7- 6 120.88998482 2- 7-13 116.24767052 + + 3- 1- 6 121.33456385 3- 1-15 120.69110453 3- 4-18 120.28531949 4- 2- 7 120.04363345 + + 4- 2-16 121.45276686 4- 3-17 120.47726901 5-12- 9 126.97736288 5-12-13 110.69987882 + + 6- 1-15 117.97432948 6- 7-13 122.80621013 6-11- 8 123.66313676 6-11-10 116.22211001 + + 7- 2-16 118.50358966 7- 6-11 125.87075138 7-13-12 123.40000484 8-11-10 120.11182753 + + 9-12-13 122.31287922 11-10-14 112.07154605 12- 5-19 108.97677851 12- 5-20 109.74159352 + + 12- 5-21 110.12281186 19- 5-20 110.13397452 19- 5-21 107.76739104 20- 5-21 110.06707623 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.78953827 + + + Eigenvalues of metric + + 1 0.497E-03 0.165E-02 0.286E-02 0.410E-02 0.517E-02 0.573E-02 0.692E-02 0.854E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43493131. AND WROTE 27495700. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.54 SEC + SORT2 READ 27495700. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.78 SEC, REAL TIME: 1.34 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67564507 2021.791366 -0.24510 0.61615 -1.01312 0 start + 2 0.000D+00 0.784D-04 -644.67568926 2021.793311 -0.24424 0.61456 -1.01163 1 diag + 3 0.132D-03 0.225D-04 -644.67569441 2021.792525 -0.24427 0.61482 -1.01189 2 diag + 4 0.435D-04 0.438D-05 -644.67569464 2021.793138 -0.24403 0.61455 -1.01139 3 diag + 5 0.103D-04 0.231D-05 -644.67569468 2021.792915 -0.24420 0.61468 -1.01162 4 diag + 6 0.397D-05 0.918D-06 -644.67569469 2021.792905 -0.24418 0.61472 -1.01154 5 diag + 7 0.228D-05 0.378D-06 -644.67569470 2021.792924 -0.24418 0.61469 -1.01156 6 diag + 8 0.855D-06 0.149D-06 -644.67569470 2021.792925 -0.24419 0.61471 -1.01155 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675694696842 + Nuclear energy 786.78953827 + One-electron energy -2442.36169524 + Two-electron energy 1010.89646227 + Virial quotient -0.99955270 + !RHF STATE 1.1 Dipole moment -0.24419063 0.61470513 -1.01154787 + Dipole moment /Debye -0.62063003 1.56232227 -2.57092984 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624492 -20.620357 -20.570490 -20.568981 -11.423625 -11.415101 -11.341745 -11.277588 -11.268860 -11.266185 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256821 -11.254326 -11.245262 -1.498336 -1.487598 -1.391645 -1.382588 -1.191702 -1.073337 -1.064688 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022225 -0.925851 -0.877522 -0.837322 -0.804542 -0.734343 -0.718785 -0.699550 -0.693772 -0.675021 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668300 -0.647933 -0.636159 -0.625898 -0.591401 -0.585482 -0.576770 -0.561969 -0.538910 -0.522476 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519470 -0.487343 -0.471649 -0.464117 -0.454428 -0.365775 -0.353646 0.074222 0.127704 + + HOMO 47.1 -0.353646 = -9.6232eV + LUMO 48.1 0.074222 = 2.0197eV + LUMO-HOMO 0.427868 = 11.6429eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.48 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF INT + CPU TIMES * 369.09 11.71 12.12 12.26 12.61 13.41 13.44 13.30 13.36 6.60 8.45 + REAL TIME * 436.49 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 369.0 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67569470 + C 2.0800020512 -0.1660724237 0.3137834797 + C 0.7682682875 2.0967383458 -0.5733763792 + C 2.8055480890 0.9716428858 0.0186167584 + C 2.1448073750 2.1065591403 -0.4299350256 + C -3.6247688498 0.9172101951 -0.0369473046 + C 0.6920125214 -0.1992821601 0.1706434509 + C 0.0493596955 0.9546921374 -0.2738172418 + O 0.6378298732 -2.4586402985 0.9041175306 + O -1.9378244565 1.1774488852 1.6680148065 + O -1.3013691547 -1.5248451286 0.3420778274 + C 0.0375313956 -1.4780828031 0.5078982212 + C -2.2478927154 1.0440081340 0.5113449408 + O -1.3209493146 1.0150567460 -0.4964184484 + H -1.6654074425 -2.3694427864 0.5987028901 + H 2.5702806371 -1.0519315552 0.6610599060 + H 0.2361570223 2.9603296671 -0.9151446846 + H 3.8703253867 0.9740073772 0.1372946606 + H 2.6957547075 2.9963792684 -0.6630096309 + H -3.7235444392 -0.0450136739 -0.5203059636 + H -4.3438552450 1.0072504729 0.7605560925 + H -3.8000854240 1.6806675744 -0.7826358861 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000121159 -0.000050101 -0.000082808 + 2 0.000020366 0.000050087 0.000127074 + 3 0.000050048 0.000063739 0.000010159 + 4 -0.000011842 -0.000099545 -0.000016037 + 5 -0.000155020 -0.000192604 0.000031252 + 6 0.000212053 0.000052272 0.000366027 + 7 0.000534565 -0.000327452 -0.001190860 + 8 0.000089757 -0.000286363 -0.000027122 + 9 -0.000023152 -0.000203606 -0.000401877 + 10 -0.000164226 0.000049439 -0.000256673 + 11 -0.000180928 0.000378001 0.000032325 + 12 -0.000014247 0.000398762 0.000181117 + 13 -0.000209577 0.000262164 0.000738444 + 14 0.000213382 -0.000074523 0.000230297 + 15 -0.000134509 0.000132364 0.000042099 + 16 -0.000038347 -0.000079416 0.000183010 + 17 -0.000151237 -0.000005946 0.000054556 + 18 -0.000076123 -0.000077436 0.000034847 + 19 0.000017537 0.000135142 0.000053794 + 20 0.000160751 -0.000014763 -0.000130637 + 21 -0.000018093 -0.000110216 0.000021014 + + Nuclear force contribution to virial = -0.004786522 + Reading points 1 to 9 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 9 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67568105 -644.67569470 0.00000000 + GX1 / ANGSTROM 2.07899139 2.08000205 2.08139315 -0.00022896 -0.00000000 + GY1 / ANGSTROM -0.16675668 -0.16607242 -0.16575546 -0.00009468 -0.00000000 + GZ1 / ANGSTROM 0.31204115 0.31378348 0.31460947 -0.00015648 -0.00000000 + GX2 / ANGSTROM 0.76992092 0.76826829 0.76670316 0.00003849 -0.00000000 + GY2 / ANGSTROM 2.09790552 2.09673835 2.09568746 0.00009465 -0.00000000 + GZ2 / ANGSTROM -0.57453618 -0.57337638 -0.57220044 0.00024013 0.00000000 + GX3 / ANGSTROM 2.80581673 2.80554809 2.80574307 0.00009458 0.01405682 + GY3 / ANGSTROM 0.97079489 0.97164289 0.97225134 0.00012045 0.02668620 + GZ3 / ANGSTROM 0.01913603 0.01861676 0.01749834 0.00001920 0.03626738 + GX4 / ANGSTROM 2.14603765 2.14480737 2.14360853 -0.00002238 0.04679525 + GY4 / ANGSTROM 2.10703272 2.10655914 2.10654055 -0.00018811 0.05247640 + GZ4 / ANGSTROM -0.42753194 -0.42993503 -0.43088326 -0.00003031 0.05945303 + GX5 / ANGSTROM -3.62366551 -3.62476885 -3.62555674 -0.00029294 0.07731129 + GY5 / ANGSTROM 0.91238306 0.91721020 0.92065583 -0.00036397 0.08482615 + GZ5 / ANGSTROM -0.03514632 -0.03694730 -0.03839536 0.00005906 0.10434563 + GX6 / ANGSTROM 0.69100573 0.69201252 0.69301193 0.00040072 0.11387308 + GY6 / ANGSTROM -0.19857305 -0.19928216 -0.20004816 0.00009878 0.19506339 + GZ6 / ANGSTROM 0.16804714 0.17064345 0.17301522 0.00069169 0.22173357 + GX7 / ANGSTROM 0.04968543 0.04935970 0.04884086 0.00101018 0.23347136 + GY7 / ANGSTROM 0.95521517 0.95469214 0.95374590 -0.00061879 0.25316810 + GZ7 / ANGSTROM -0.27926442 -0.27381724 -0.26965644 -0.00225040 0.29515323 + GX8 / ANGSTROM 0.63352265 0.63782987 0.64073266 0.00016962 0.29900943 + GY8 / ANGSTROM -2.45621804 -2.45864030 -2.46009448 -0.00054115 0.33836132 + GZ8 / ANGSTROM 0.90710435 0.90411753 0.90431309 -0.00005125 0.35381923 + GX9 / ANGSTROM -1.93375422 -1.93782446 -1.94060428 -0.00004375 0.37531667 + GY9 / ANGSTROM 1.18360165 1.17744889 1.17311977 -0.00038476 0.38996605 + GZ9 / ANGSTROM 1.66472564 1.66801481 1.67024488 -0.00075944 0.42967792 + GX10 / ANGSTROM -1.30385392 -1.30136915 -1.29945159 -0.00031034 0.46862405 + GY10 / ANGSTROM -1.52097568 -1.52484513 -1.52663437 0.00009343 0.50399460 + GZ10 / ANGSTROM 0.34165904 0.34207783 0.34361031 -0.00048504 0.56462333 + GX11 / ANGSTROM 0.03456205 0.03753140 0.03977150 -0.00034190 0.62405996 + GY11 / ANGSTROM -1.47592274 -1.47808280 -1.47970067 0.00071432 0.81177168 + GZ11 / ANGSTROM 0.50859982 0.50789822 0.50898967 0.00006109 0.92448681 + GX12 / ANGSTROM -2.24594763 -2.24789272 -2.24915548 -0.00002692 1.18497971 + GY12 / ANGSTROM 1.04632853 1.04400813 1.04183472 0.00075355 1.28547301 + GZ12 / ANGSTROM 0.50905121 0.51134494 0.51266406 0.00034226 1.48676552 + GX13 / ANGSTROM -1.32063719 -1.32094931 -1.32115452 -0.00039604 1.81949939 + GY13 / ANGSTROM 1.01743464 1.01505675 1.01175489 0.00049542 2.32434256 + GZ13 / ANGSTROM -0.50055726 -0.49641845 -0.49414938 0.00139546 2.34504566 + GX14 / ANGSTROM -1.66999562 -1.66540744 -1.66394559 0.00040323 2.39159548 + GY14 / ANGSTROM -2.36552005 -2.36944279 -2.37153086 -0.00014083 2.62619759 + GZ14 / ANGSTROM 0.59622261 0.59870289 0.59797375 0.00043520 3.26390489 + GX15 / ANGSTROM 2.56856615 2.57028064 2.57302677 -0.00025419 3.41746415 + GY15 / ANGSTROM -1.05347809 -1.05193156 -1.05110944 0.00025013 3.92549612 + GZ15 / ANGSTROM 0.65896978 0.66105991 0.66139286 0.00007956 4.12260265 + GX16 / ANGSTROM 0.23883237 0.23615702 0.23407113 -0.00007246 4.38392594 + GY16 / ANGSTROM 2.96322853 2.96032967 2.95815310 -0.00015007 4.71003674 + GZ16 / ANGSTROM -0.91374554 -0.91514468 -0.91626654 0.00034584 5.10219626 + GX17 / ANGSTROM 3.87066648 3.87032539 3.87083719 -0.00028580 5.34025605 + GY17 / ANGSTROM 0.97171390 0.97400738 0.97561059 -0.00001124 5.76485362 + GZ17 / ANGSTROM 0.13747151 0.13729466 0.13473917 0.00010310 5.94383851 + GX18 / ANGSTROM 2.69770282 2.69575471 2.69380367 -0.00014385 5.97937366 + GY18 / ANGSTROM 2.99777991 2.99637927 2.99638356 -0.00014633 6.80757183 + GZ18 / ANGSTROM -0.65615149 -0.66300963 -0.66576938 0.00006585 7.02910182 + GX19 / ANGSTROM -3.72023556 -3.72354444 -3.72657491 0.00003314 7.46194582 + GY19 / ANGSTROM -0.05201428 -0.04501367 -0.04013948 0.00025538 7.62862820 + GZ19 / ANGSTROM -0.51475659 -0.52030596 -0.52454294 0.00010166 7.81860057 + GX20 / ANGSTROM -4.34043952 -4.34385525 -4.34653579 0.00030378 8.09727442 + GY20 / ANGSTROM 1.00237180 1.00725047 1.01108895 -0.00002790 9.01875187 + GZ20 / ANGSTROM 0.76433974 0.76055609 0.75775898 -0.00024687 9.09640983 + GX21 / ANGSTROM -3.80460121 -3.80008542 -3.79638471 -0.00003419 9.22513771 + GY21 / ANGSTROM 1.67234831 1.68066757 1.68686627 -0.00020828 10.42108903 + GZ21 / ANGSTROM -0.78315828 -0.78263589 -0.78242606 0.00003971 12.85068151 + Convergence: 0.00000000 (line search) 0.03356290 0.00195714 (total) + + Geometry written to block 10 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 10 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.933263032 -0.313232431 0.594525729 + 2 C 6.00 1.448858988 3.960275350 -1.081302121 + 3 C 6.00 5.302085996 1.837288772 0.033067063 + 4 C 6.00 4.050833059 3.980784728 -0.814251348 + 5 C 6.00 -6.851309315 1.739787379 -0.072556724 + 6 C 6.00 1.309602760 -0.378036242 0.326951378 + 7 C 6.00 0.092295841 1.802318546 -0.509576812 + 8 O 8.00 1.210809255 -4.648904816 1.708904069 + 9 O 8.00 -3.667210627 2.216875087 3.156305402 + 10 O 8.00 -2.455607633 -2.884920865 0.649329373 + 11 C 6.00 0.075157244 -2.796229021 0.961851087 + 12 C 6.00 -4.250287881 1.968782293 0.968794667 + 13 O 8.00 -2.496620213 1.911939653 -0.933806989 + 14 H 1.00 -3.144401463 -4.481543832 1.130006627 + 15 H 1.00 4.862315918 -1.986308974 1.249851375 + 16 H 1.00 0.442330334 5.590099210 -1.731492822 + 17 H 1.00 7.314822184 1.843636817 0.254620134 + 18 H 1.00 5.090551184 5.662344307 -1.258121799 + 19 H 1.00 -7.042205980 -0.075852633 -0.991242495 + 20 H 1.00 -8.213762270 1.910681213 1.431956942 + 21 H 1.00 -7.174127397 3.187715275 -1.478570979 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610297605 1- 6 2.638065350 1-15 2.022813903 2- 4 2.615722810 2- 7 2.612261658 + ( 1.381310001) ( 1.396004059) ( 1.070427015) ( 1.384180896) ( 1.382349333) + + 2-16 2.022912181 3- 4 2.622624127 3-17 2.024903213 4-18 2.026247116 5-12 2.811078777 + ( 1.070479022) ( 1.387832916) ( 1.071532631) ( 1.072243794) ( 1.487558821) + + 5-19 2.043764599 5-20 2.036920256 5-21 2.043913597 6- 7 2.633545623 6-11 2.788298709 + ( 1.081513647) ( 1.077891776) ( 1.081592493) ( 1.393612322) ( 1.475504129) + + 7-13 2.625733110 8-11 2.297868851 9-12 2.277439864 10-11 2.551530311 10-14 1.804076624 + ( 1.389478119) ( 1.215979825) ( 1.205169271) ( 1.350211689) ( 0.954676232) + + 12-13 2.588141116 + ( 1.369585292) + + Bond angles + + 1- 3- 4 119.51515891 1- 3-17 120.01925570 1- 6- 7 118.13739520 1- 6-11 116.00916952 + + 2- 4- 3 120.07731929 2- 4-18 119.64140641 2- 7- 6 120.89135976 2- 7-13 116.24277425 + + 3- 1- 6 121.32899723 3- 1-15 120.68075200 3- 4-18 120.28080747 4- 2- 7 120.04691850 + + 4- 2-16 121.42930992 4- 3-17 120.46554793 5-12- 9 126.98339614 5-12-13 110.66076159 + + 6- 1-15 117.99024148 6- 7-13 122.79500337 6-11- 8 123.67379698 6-11-10 116.19177402 + + 7- 2-16 118.52361707 7- 6-11 125.85313131 7-13-12 123.38232049 8-11-10 120.13188869 + + 9-12-13 122.34472189 11-10-14 112.13683493 12- 5-19 108.98443930 12- 5-20 109.78207022 + + 12- 5-21 110.07570227 19- 5-20 110.12519419 19- 5-21 107.78028386 20- 5-21 110.06112054 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.69777246 + + + Eigenvalues of metric + + 1 0.497E-03 0.165E-02 0.286E-02 0.411E-02 0.517E-02 0.573E-02 0.693E-02 0.854E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43492731. AND WROTE 27485594. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.90 SEC + SORT2 READ 27485594. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.34 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67567839 2021.622232 -0.24392 0.62158 -1.01743 0 start + 2 0.000D+00 0.550D-04 -644.67569954 2021.613317 -0.24408 0.61927 -1.01605 1 diag + 3 0.102D-03 0.156D-04 -644.67570188 2021.616198 -0.24401 0.61916 -1.01624 2 diag + 4 0.301D-04 0.424D-05 -644.67570200 2021.614630 -0.24414 0.61905 -1.01590 3 diag + 5 0.762D-05 0.208D-05 -644.67570204 2021.614679 -0.24408 0.61903 -1.01592 4 diag + 6 0.399D-05 0.701D-06 -644.67570205 2021.614846 -0.24415 0.61910 -1.01593 5 diag + 7 0.174D-05 0.339D-06 -644.67570205 2021.614911 -0.24412 0.61906 -1.01591 6 diag + 8 0.882D-06 0.125D-06 -644.67570205 2021.614792 -0.24414 0.61907 -1.01591 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675702047680 + Nuclear energy 786.69777246 + One-electron energy -2442.18087076 + Two-electron energy 1010.80739625 + Virial quotient -0.99955893 + !RHF STATE 1.1 Dipole moment -0.24414356 0.61906882 -1.01591493 + Dipole moment /Debye -0.62051039 1.57341292 -2.58202907 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624303 -20.620441 -20.570475 -20.568989 -11.423580 -11.415132 -11.341726 -11.277584 -11.268900 -11.266235 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256870 -11.254369 -11.245369 -1.498173 -1.487489 -1.391590 -1.382551 -1.191647 -1.073317 -1.064670 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022189 -0.925833 -0.877494 -0.837288 -0.804492 -0.734325 -0.718708 -0.699469 -0.693759 -0.674942 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668291 -0.647788 -0.636132 -0.625890 -0.591358 -0.585434 -0.576752 -0.561926 -0.538872 -0.522428 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519485 -0.487299 -0.471605 -0.464059 -0.454410 -0.365726 -0.353673 0.074219 0.127684 + + HOMO 47.1 -0.353673 = -9.6239eV + LUMO 48.1 0.074219 = 2.0196eV + LUMO-HOMO 0.427892 = 11.6435eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.43 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF HF + CPU TIMES * 412.10 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 13.36 6.60 + REAL TIME * 482.34 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 412.0 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570205 + C 2.0813931537 -0.1657554637 0.3146094658 + C 0.7667031554 2.0956874566 -0.5722004382 + C 2.8057430694 0.9722513446 0.0174983362 + C 2.1436085324 2.1065405518 -0.4308832557 + C -3.6255567411 0.9206558296 -0.0383953645 + C 0.6930119333 -0.2000481633 0.1730152177 + C 0.0488408556 0.9537458979 -0.2696564352 + O 0.6407326624 -2.4600944756 0.9043130859 + O -1.9406042846 1.1731197715 1.6702448834 + O -1.2994515938 -1.5266343713 0.3436103051 + C 0.0397715004 -1.4797006689 0.5089896736 + C -2.2491554783 1.0418347187 0.5126640582 + O -1.3211545163 1.0117548891 -0.4941493759 + H -1.6639455904 -2.3715308570 0.5979737531 + H 2.5730267666 -1.0511094391 0.6613928625 + H 0.2340711316 2.9581530978 -0.9162665389 + H 3.8708371876 0.9756105851 0.1347391721 + H 2.6938036680 2.9963835569 -0.6657693821 + H -3.7265749056 -0.0401394847 -0.5245429370 + H -4.3465357934 1.0110889514 0.7577589780 + H -3.7963847131 1.6868662724 -0.7824260641 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000045363 -0.000045207 -0.000001935 + 2 -0.000143578 -0.000071956 0.000071610 + 3 0.000008285 -0.000041538 -0.000114520 + 4 0.000105512 0.000004046 -0.000063567 + 5 -0.000051432 -0.000072979 -0.000057687 + 6 -0.000020874 -0.000069667 0.000210942 + 7 0.000309561 -0.000036969 -0.000507568 + 8 0.000054691 -0.000179582 0.000015996 + 9 0.000020546 -0.000137114 0.000099383 + 10 -0.000402310 -0.000076516 -0.000139211 + 11 0.000185175 0.000315631 -0.000142744 + 12 0.000037185 0.000263546 -0.000122534 + 13 -0.000116863 0.000037151 0.000348371 + 14 0.000157703 0.000076804 0.000124735 + 15 -0.000084132 0.000128916 0.000062540 + 16 -0.000018142 -0.000040409 0.000052925 + 17 -0.000033829 0.000022922 0.000080462 + 18 -0.000048260 -0.000055531 0.000063684 + 19 0.000018435 0.000012566 0.000019781 + 20 -0.000040930 0.000001909 -0.000004167 + 21 0.000017892 -0.000036022 0.000003505 + + Nuclear force contribution to virial = -0.000648544 + Reading points 1 to 10 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 10 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67569470 -644.67570205 0.00000000 + GX1 / ANGSTROM 2.08000205 2.08139315 2.08199812 0.00008572 -0.00000000 + GY1 / ANGSTROM -0.16607242 -0.16575546 -0.16582883 -0.00008543 -0.00000000 + GZ1 / ANGSTROM 0.31378348 0.31460947 0.31483816 -0.00000366 -0.00000000 + GX2 / ANGSTROM 0.76826829 0.76670316 0.76554516 -0.00027132 -0.00000000 + GY2 / ANGSTROM 2.09673835 2.09568746 2.09496922 -0.00013598 -0.00000000 + GZ2 / ANGSTROM -0.57337638 -0.57220044 -0.57140322 0.00013532 -0.00000000 + GX3 / ANGSTROM 2.80554809 2.80574307 2.80550698 0.00001566 0.01408133 + GY3 / ANGSTROM 0.97164289 0.97225134 0.97264014 -0.00007849 0.02669235 + GZ3 / ANGSTROM 0.01861676 0.01749834 0.01731731 -0.00021641 0.03627933 + GX4 / ANGSTROM 2.14480737 2.14360853 2.14250849 0.00019939 0.04683926 + GY4 / ANGSTROM 2.10655914 2.10654055 2.10661702 0.00000764 0.05240393 + GZ4 / ANGSTROM -0.42993503 -0.43088326 -0.43075463 -0.00012012 0.05943622 + GX5 / ANGSTROM -3.62476885 -3.62555674 -3.62602116 -0.00009719 0.07735474 + GY5 / ANGSTROM 0.91721020 0.92065583 0.92290080 -0.00013791 0.08477744 + GZ5 / ANGSTROM -0.03694730 -0.03839536 -0.03890249 -0.00010901 0.10441457 + GX6 / ANGSTROM 0.69201252 0.69301193 0.69343237 -0.00003945 0.11376650 + GY6 / ANGSTROM -0.19928216 -0.20004816 -0.20081726 -0.00013165 0.19499256 + GZ6 / ANGSTROM 0.17064345 0.17301522 0.17414545 0.00039862 0.22153398 + GX7 / ANGSTROM 0.04935970 0.04884086 0.04831133 0.00058499 0.23338090 + GY7 / ANGSTROM 0.95469214 0.95374590 0.95267601 -0.00006986 0.25354469 + GZ7 / ANGSTROM -0.27381724 -0.26965644 -0.26803482 -0.00095916 0.29494522 + GX8 / ANGSTROM 0.63782987 0.64073266 0.64292716 0.00010335 0.29878960 + GY8 / ANGSTROM -2.45864030 -2.46009448 -2.46079679 -0.00033936 0.33809546 + GZ8 / ANGSTROM 0.90411753 0.90431309 0.90609816 0.00003023 0.35367719 + GX9 / ANGSTROM -1.93782446 -1.94060428 -1.94106767 0.00003883 0.37513450 + GY9 / ANGSTROM 1.17744889 1.17311977 1.17370374 -0.00025911 0.38960608 + GZ9 / ANGSTROM 1.66801481 1.67024488 1.66992429 0.00018781 0.42946377 + GX10 / ANGSTROM -1.30136915 -1.29945159 -1.29770558 -0.00076026 0.46831672 + GY10 / ANGSTROM -1.52484513 -1.52663437 -1.52869588 -0.00014460 0.50348475 + GZ10 / ANGSTROM 0.34207783 0.34361031 0.34425841 -0.00026307 0.56407596 + GX11 / ANGSTROM 0.03753140 0.03977150 0.04132492 0.00034993 0.62379965 + GY11 / ANGSTROM -1.47808280 -1.47970067 -1.48117238 0.00059646 0.81130339 + GZ11 / ANGSTROM 0.50789822 0.50898967 0.51024180 -0.00026975 0.92406199 + GX12 / ANGSTROM -2.24789272 -2.24915548 -2.24955509 0.00007027 1.18437309 + GY12 / ANGSTROM 1.04400813 1.04183472 1.04168635 0.00049803 1.28496692 + GZ12 / ANGSTROM 0.51134494 0.51266406 0.51238669 -0.00023156 1.48668149 + GX13 / ANGSTROM -1.32094931 -1.32115452 -1.32137793 -0.00022084 1.81871061 + GY13 / ANGSTROM 1.01505675 1.01175489 1.00915149 0.00007020 2.32226640 + GZ13 / ANGSTROM -0.49641845 -0.49414938 -0.49424845 0.00065833 2.34451180 + GX14 / ANGSTROM -1.66540744 -1.66394559 -1.66268163 0.00029802 2.38987739 + GY14 / ANGSTROM -2.36944279 -2.37153086 -2.37434519 0.00014514 2.62685979 + GZ14 / ANGSTROM 0.59870289 0.59797375 0.59541047 0.00023572 3.26306209 + GX15 / ANGSTROM 2.57028064 2.57302677 2.57458955 -0.00015899 3.41617363 + GY15 / ANGSTROM -1.05193156 -1.05110944 -1.05117787 0.00024362 3.92447922 + GZ15 / ANGSTROM 0.66105991 0.66139286 0.66068225 0.00011818 4.12094974 + GX16 / ANGSTROM 0.23615702 0.23407113 0.23266555 -0.00003428 4.38144647 + GY16 / ANGSTROM 2.96032967 2.95815310 2.95703081 -0.00007636 4.70609722 + GZ16 / ANGSTROM -0.91514468 -0.91626654 -0.91631466 0.00010001 5.10162144 + GX17 / ANGSTROM 3.87032539 3.87083719 3.87075642 -0.00006393 5.33947525 + GY17 / ANGSTROM 0.97400738 0.97561059 0.97662589 0.00004332 5.76249899 + GZ17 / ANGSTROM 0.13729466 0.13473917 0.13380400 0.00015205 5.94245565 + GX18 / ANGSTROM 2.69575471 2.69380367 2.69218568 -0.00009120 5.97649330 + GY18 / ANGSTROM 2.99637927 2.99638356 2.99672225 -0.00010494 6.80596631 + GZ18 / ANGSTROM -0.66300963 -0.66576938 -0.66625115 0.00012034 7.02787420 + GX19 / ANGSTROM -3.72354444 -3.72657491 -3.72890182 0.00003484 7.46035422 + GY19 / ANGSTROM -0.04501367 -0.04013948 -0.03751188 0.00002375 7.62703395 + GZ19 / ANGSTROM -0.52030596 -0.52454294 -0.52557238 0.00003738 7.81580032 + GX20 / ANGSTROM -4.34385525 -4.34653579 -4.34680675 -0.00007735 8.09367211 + GY20 / ANGSTROM 1.00725047 1.01108895 1.01438022 0.00000361 9.01947319 + GZ20 / ANGSTROM 0.76055609 0.75775898 0.75739185 -0.00000788 9.08629381 + GX21 / ANGSTROM -3.80008542 -3.79638471 -3.79545409 0.00003381 9.22213623 + GY21 / ANGSTROM 1.68066757 1.68686627 1.68992213 -0.00006807 10.41461396 + GZ21 / ANGSTROM -0.78263589 -0.78242606 -0.78249703 0.00000662 12.84528146 + Convergence: 0.00000000 (line search) 0.01962950 0.00109990 (total) + + Geometry written to block 11 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 11 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.934406256 -0.313371077 0.594957901 + 2 C 6.00 1.446670695 3.958918076 -1.079795605 + 3 C 6.00 5.301639848 1.838023484 0.032724971 + 4 C 6.00 4.048754284 3.980929235 -0.814008283 + 5 C 6.00 -6.852186945 1.744029765 -0.073515058 + 6 C 6.00 1.310397275 -0.379489633 0.329087212 + 7 C 6.00 0.091295175 1.800296746 -0.506512405 + 8 O 8.00 1.214956259 -4.650231994 1.712277363 + 9 O 8.00 -3.668086303 2.217978629 3.155699573 + 10 O 8.00 -2.452308153 -2.888816554 0.650554117 + 11 C 6.00 0.078092775 -2.799010144 0.964217257 + 12 C 6.00 -4.251043035 1.968501922 0.968270512 + 13 O 8.00 -2.497042406 1.907019941 -0.933994203 + 14 H 1.00 -3.142012929 -4.486862145 1.125162728 + 15 H 1.00 4.865269141 -1.986438283 1.248508520 + 16 H 1.00 0.439674177 5.587978395 -1.731583755 + 17 H 1.00 7.314669553 1.845555467 0.252852907 + 18 H 1.00 5.087493635 5.662984350 -1.259032214 + 19 H 1.00 -7.046603206 -0.070887180 -0.993187865 + 20 H 1.00 -8.214274298 1.916900802 1.431263172 + 21 H 1.00 -7.172368784 3.193490014 -1.478705085 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610350957 1- 6 2.638272545 1-15 2.023064012 2- 4 2.615715274 2- 7 2.612535641 + ( 1.381338234) ( 1.396113702) ( 1.070559368) ( 1.384176908) ( 1.382494319) + + 2-16 2.023044068 3- 4 2.622732258 3-17 2.025043612 4-18 2.026409423 5-12 2.810988183 + ( 1.070548814) ( 1.387890136) ( 1.071606927) ( 1.072329683) ( 1.487510881) + + 5-19 2.043898058 5-20 2.037038015 5-21 2.044018209 6- 7 2.633610698 6-11 2.788555908 + ( 1.081584270) ( 1.077954091) ( 1.081647851) ( 1.393646759) ( 1.475640233) + + 7-13 2.625570787 8-11 2.297623737 9-12 2.277481740 10-11 2.551348392 10-14 1.804077527 + ( 1.389392221) ( 1.215850117) ( 1.205191431) ( 1.350115421) ( 0.954676710) + + 12-13 2.588225122 + ( 1.369629747) + + Bond angles + + 1- 3- 4 119.51975463 1- 3-17 120.02109963 1- 6- 7 118.14016039 1- 6-11 115.99659667 + + 2- 4- 3 120.07559440 2- 4-18 119.64333503 2- 7- 6 120.88697010 2- 7-13 116.23968562 + + 3- 1- 6 121.32498659 3- 1-15 120.67525489 3- 4-18 120.28068353 4- 2- 7 120.04956248 + + 4- 2-16 121.40809577 4- 3-17 120.45912003 5-12- 9 126.98187798 5-12-13 110.65925426 + + 6- 1-15 117.99971941 6- 7-13 122.79525314 6-11- 8 123.68178746 6-11-10 116.15664189 + + 7- 2-16 118.54207219 7- 6-11 125.86288856 7-13-12 123.32423106 8-11-10 120.15913059 + + 9-12-13 122.34702930 11-10-14 112.20995061 12- 5-19 109.00732280 12- 5-20 109.76682812 + + 12- 5-21 110.06616164 19- 5-20 110.12948358 19- 5-21 107.78506738 20- 5-21 110.05463257 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 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75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.63571931 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.286E-02 0.411E-02 0.517E-02 0.573E-02 0.693E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43492203. AND WROTE 27480353. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.89 SEC + SORT2 READ 27480353. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.81 SEC, REAL TIME: 1.31 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67569673 2021.497361 -0.24599 0.62078 -1.01965 0 start + 2 0.000D+00 0.322D-04 -644.67570376 2021.494434 -0.24655 0.61921 -1.01935 1 diag + 3 0.563D-04 0.910D-05 -644.67570452 2021.495432 -0.24632 0.61900 -1.01932 2 diag + 4 0.178D-04 0.306D-05 -644.67570457 2021.494376 -0.24658 0.61895 -1.01927 3 diag + 5 0.512D-05 0.122D-05 -644.67570458 2021.494615 -0.24646 0.61891 -1.01923 4 diag + 6 0.273D-05 0.392D-06 -644.67570458 2021.494555 -0.24651 0.61895 -1.01924 5 diag + 7 0.979D-06 0.203D-06 -644.67570458 2021.494614 -0.24648 0.61891 -1.01922 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675704583852 + Nuclear energy 786.63571931 + One-electron energy -2442.05873103 + Two-electron energy 1010.74730713 + Virial quotient -0.99956093 + !RHF STATE 1.1 Dipole moment -0.24648088 0.61890593 -1.01921721 + Dipole moment /Debye -0.62645086 1.57299894 -2.59042207 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624216 -20.620473 -20.570456 -20.569032 -11.423550 -11.415123 -11.341673 -11.277566 -11.268871 -11.266221 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256869 -11.254359 -11.245427 -1.498139 -1.487517 -1.391617 -1.382579 -1.191561 -1.073260 -1.064626 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022175 -0.925789 -0.877457 -0.837259 -0.804463 -0.734311 -0.718628 -0.699481 -0.693754 -0.674914 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668272 -0.647759 -0.636083 -0.625852 -0.591313 -0.585457 -0.576754 -0.561902 -0.538752 -0.522409 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519495 -0.487248 -0.471596 -0.464030 -0.454439 -0.365680 -0.353651 0.074290 0.127695 + + HOMO 47.1 -0.353651 = -9.6233eV + LUMO 48.1 0.074290 = 2.0215eV + LUMO-HOMO 0.427941 = 11.6449eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.41 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF HF + CPU TIMES * 453.92 11.32 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 13.36 + REAL TIME * 526.90 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 453.8 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 + 10 -644.67570205 -644.67570458 -0.00000254 0.00044102 0.00109990 0.00001930 0.01681703 0.01962950 0.00428351 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570458 + C 2.0819981217 -0.1658288320 0.3148381617 + C 0.7655451607 2.0949692182 -0.5714032246 + C 2.8055069777 0.9726401374 0.0173173090 + C 2.1425084919 2.1066170217 -0.4307546315 + C -3.6260211629 0.9229008032 -0.0389024932 + C 0.6934323728 -0.2008172649 0.1741454523 + C 0.0483113258 0.9526760076 -0.2680348208 + O 0.6429271620 -2.4607967875 0.9060981557 + O -1.9410676723 1.1737037403 1.6699242924 + O -1.2977055842 -1.5286958812 0.3442584121 + C 0.0413249169 -1.4811723757 0.5102417969 + C -2.2495550884 1.0416863529 0.5123866870 + O -1.3213779311 1.0091514901 -0.4942484455 + H -1.6626816322 -2.3743451872 0.5954104719 + H 2.5745895452 -1.0511778667 0.6606822541 + H 0.2326655539 2.9570308110 -0.9163146586 + H 3.8707564187 0.9766258910 0.1338039955 + H 2.6921856827 2.9967222530 -0.6662511529 + H -3.7289018175 -0.0375118800 -0.5255723824 + H -4.3468067467 1.0143802163 0.7573918506 + H -3.7954540948 1.6899221326 -0.7824970297 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + SCF GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 0.000059524 -0.000047750 0.000009163 + 2 -0.000121682 -0.000040364 0.000039072 + 3 -0.000025401 -0.000063549 -0.000125866 + 4 0.000076418 0.000016681 -0.000099503 + 5 0.000024763 -0.000030456 -0.000087518 + 6 -0.000129019 -0.000045539 0.000124208 + 7 0.000042750 0.000026769 -0.000147145 + 8 -0.000019646 -0.000015324 0.000011357 + 9 0.000021467 -0.000103817 0.000144805 + 10 -0.000256356 -0.000062471 -0.000030555 + 11 0.000302328 0.000070635 -0.000115254 + 12 0.000043062 0.000214893 -0.000066171 + 13 -0.000028863 -0.000049832 0.000082901 + 14 0.000045119 0.000055716 0.000029613 + 15 -0.000012514 0.000038548 0.000054525 + 16 0.000003073 0.000016201 0.000003376 + 17 0.000018873 0.000034325 0.000090412 + 18 -0.000014021 0.000000422 0.000051504 + 19 0.000007114 -0.000034701 -0.000003796 + 20 -0.000049445 0.000020830 0.000044065 + 21 0.000012457 -0.000001216 -0.000009192 + + Nuclear force contribution to virial = 0.000805780 + Reading points 1 to 11 from record 700.2, wavefunction type=HF-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 11 + + Variable Last Current Next Gradient Hessian + E(HF-SCF000) / Hartree -644.67570205 -644.67570458 0.00000000 + GX1 / ANGSTROM 2.08139315 2.08199812 2.08227252 0.00011248 -0.00000000 + GY1 / ANGSTROM -0.16575546 -0.16582883 -0.16591870 -0.00009023 -0.00000000 + GZ1 / ANGSTROM 0.31460947 0.31483816 0.31457985 0.00001732 -0.00000000 + GX2 / ANGSTROM 0.76670316 0.76554516 0.76544111 -0.00022995 0.00000000 + GY2 / ANGSTROM 2.09568746 2.09496922 2.09487379 -0.00007628 0.00000000 + GZ2 / ANGSTROM -0.57220044 -0.57140322 -0.57085753 0.00007384 0.00000000 + GX3 / ANGSTROM 2.80574307 2.80550698 2.80564819 -0.00004800 0.01405884 + GY3 / ANGSTROM 0.97225134 0.97264014 0.97264245 -0.00012009 0.02669318 + GZ3 / ANGSTROM 0.01749834 0.01731731 0.01707816 -0.00023785 0.03627925 + GX4 / ANGSTROM 2.14360853 2.14250849 2.14235301 0.00014441 0.04684921 + GY4 / ANGSTROM 2.10654055 2.10661702 2.10674919 0.00003152 0.05234147 + GZ4 / ANGSTROM -0.43088326 -0.43075463 -0.43020871 -0.00018803 0.05940822 + GX5 / ANGSTROM -3.62555674 -3.62602116 -3.62627716 0.00004680 0.07741222 + GY5 / ANGSTROM 0.92065583 0.92290080 0.92309199 -0.00005755 0.08473464 + GZ5 / ANGSTROM -0.03839536 -0.03890249 -0.03903734 -0.00016538 0.10444759 + GX6 / ANGSTROM 0.69301193 0.69343237 0.69365945 -0.00024381 0.11369141 + GY6 / ANGSTROM -0.20004816 -0.20081726 -0.20096351 -0.00008606 0.19495732 + GZ6 / ANGSTROM 0.17301522 0.17414545 0.17447204 0.00023472 0.22150542 + GX7 / ANGSTROM 0.04884086 0.04831133 0.04827593 0.00008079 0.23346744 + GY7 / ANGSTROM 0.95374590 0.95267601 0.95240073 0.00005059 0.25404507 + GZ7 / ANGSTROM -0.26965644 -0.26803482 -0.26761972 -0.00027806 0.29479497 + GX8 / ANGSTROM 0.64073266 0.64292716 0.64316929 -0.00003713 0.29860860 + GY8 / ANGSTROM -2.46009448 -2.46079679 -2.46069736 -0.00002896 0.33788438 + GZ8 / ANGSTROM 0.90431309 0.90609816 0.90737647 0.00002146 0.35357508 + GX9 / ANGSTROM -1.94060428 -1.94106767 -1.94112994 0.00004057 0.37501144 + GY9 / ANGSTROM 1.17311977 1.17370374 1.17470513 -0.00019619 0.38939985 + GZ9 / ANGSTROM 1.67024488 1.66992429 1.66915619 0.00027364 0.42937184 + GX10 / ANGSTROM -1.29945159 -1.29770558 -1.29728572 -0.00048444 0.46820216 + GY10 / ANGSTROM -1.52663437 -1.52869588 -1.52878725 -0.00011805 0.50330765 + GZ10 / ANGSTROM 0.34361031 0.34425841 0.34473362 -0.00005774 0.56389882 + GX11 / ANGSTROM 0.03977150 0.04132492 0.04151167 0.00057132 0.62366443 + GY11 / ANGSTROM -1.47970067 -1.48117238 -1.48134659 0.00013348 0.81078597 + GZ11 / ANGSTROM 0.50898967 0.51024180 0.51102936 -0.00021780 0.92381782 + GX12 / ANGSTROM -2.24915548 -2.24955509 -2.24967906 0.00008137 1.18430714 + GY12 / ANGSTROM 1.04183472 1.04168635 1.04174137 0.00040609 1.28442427 + GZ12 / ANGSTROM 0.51266406 0.51238669 0.51179797 -0.00012505 1.48707406 + GX13 / ANGSTROM -1.32115452 -1.32137793 -1.32131100 -0.00005454 1.81812367 + GY13 / ANGSTROM 1.01175489 1.00915149 1.00832635 -0.00009417 2.32078636 + GZ13 / ANGSTROM -0.49414938 -0.49424845 -0.49469899 0.00015666 2.34453457 + GX14 / ANGSTROM -1.66394559 -1.66268163 -1.66267225 0.00008526 2.38865023 + GY14 / ANGSTROM -2.37153086 -2.37434519 -2.37473793 0.00010529 2.62711301 + GZ14 / ANGSTROM 0.59797375 0.59541047 0.59444373 0.00005596 3.26246551 + GX15 / ANGSTROM 2.57302677 2.57458955 2.57511150 -0.00002365 3.41586913 + GY15 / ANGSTROM -1.05110944 -1.05117787 -1.05149073 0.00007284 3.92382889 + GZ15 / ANGSTROM 0.66139286 0.66068225 0.65966156 0.00010304 4.12025205 + GX16 / ANGSTROM 0.23407113 0.23266555 0.23247193 0.00000581 4.37941848 + GY16 / ANGSTROM 2.95815310 2.95703081 2.95684301 0.00003062 4.70522584 + GZ16 / ANGSTROM -0.91626654 -0.91631466 -0.91587987 0.00000638 5.10023817 + GX17 / ANGSTROM 3.87083719 3.87075642 3.87098375 0.00003567 5.33907773 + GY17 / ANGSTROM 0.97561059 0.97662589 0.97647913 0.00006486 5.76079491 + GZ17 / ANGSTROM 0.13473917 0.13380400 0.13265628 0.00017085 5.94130195 + GX18 / ANGSTROM 2.69380367 2.69218568 2.69186778 -0.00002649 5.97526446 + GY18 / ANGSTROM 2.99638356 2.99672225 2.99708875 0.00000080 6.80575193 + GZ18 / ANGSTROM -0.66576938 -0.66625115 -0.66538662 0.00009733 7.02714525 + GX19 / ANGSTROM -3.72657491 -3.72890182 -3.72961935 0.00001344 7.45913322 + GY19 / ANGSTROM -0.04013948 -0.03751188 -0.03724270 -0.00006558 7.62596338 + GZ19 / ANGSTROM -0.52454294 -0.52557238 -0.52570968 -0.00000717 7.81362441 + GX20 / ANGSTROM -4.34653579 -4.34680675 -4.34673768 -0.00009344 8.09127560 + GY20 / ANGSTROM 1.01108895 1.01438022 1.01472114 0.00003936 9.02239413 + GZ20 / ANGSTROM 0.75775898 0.75739185 0.75745232 0.00008327 9.08547956 + GX21 / ANGSTROM -3.79638471 -3.79545409 -3.79587396 0.00002354 9.22186577 + GY21 / ANGSTROM 1.68686627 1.68992213 1.69020174 -0.00000230 10.41152540 + GZ21 / ANGSTROM -0.78242606 -0.78249703 -0.78251908 -0.00001737 12.83972290 + Convergence: 0.00000000 (line search) 0.00686682 0.00065844 (total) + + Geometry written to block 12 of record 700 + + Running procedure=RUNHF + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 12 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.934924790 -0.313540902 0.594469769 + 2 C 6.00 1.446474062 3.958737742 -1.078764383 + 3 C 6.00 5.301906694 1.838027849 0.032273037 + 4 C 6.00 4.048460465 3.981178996 -0.812976633 + 5 C 6.00 -6.852670705 1.744391051 -0.073769883 + 6 C 6.00 1.310826398 -0.379766002 0.329704381 + 7 C 6.00 0.091228279 1.799776540 -0.505727987 + 8 O 8.00 1.215413805 -4.650044100 1.714693021 + 9 O 8.00 -3.668203974 2.219870987 3.154248065 + 10 O 8.00 -2.451514725 -2.888989212 0.651452126 + 11 C 6.00 0.078445682 -2.799339360 0.965705542 + 12 C 6.00 -4.251277306 1.968605896 0.967158006 + 13 O 8.00 -2.496915923 1.905460646 -0.934845603 + 14 H 1.00 -3.141995201 -4.487604321 1.123335852 + 15 H 1.00 4.866255495 -1.987029503 1.246579679 + 16 H 1.00 0.439308285 5.587623495 -1.730762123 + 17 H 1.00 7.315099147 1.845278123 0.250684031 + 18 H 1.00 5.086892888 5.663676928 -1.257398492 + 19 H 1.00 -7.047959147 -0.070378498 -0.993447321 + 20 H 1.00 -8.214143780 1.917545063 1.431377436 + 21 H 1.00 -7.173162212 3.194018397 -1.478746760 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.610354914 1- 6 2.638252991 1-15 2.023162949 2- 4 2.615622294 2- 7 2.612695029 + ( 1.381340328) ( 1.396103354) ( 1.070611723) ( 1.384127705) ( 1.382578663) + + 2-16 2.023055301 3- 4 2.622722115 3-17 2.025018465 4-18 2.026487596 5-12 2.810880784 + ( 1.070554758) ( 1.387884769) ( 1.071593619) ( 1.072371050) ( 1.487454048) + + 5-19 2.043852412 5-20 2.036924077 5-21 2.044038716 6- 7 2.633585485 6-11 2.788833975 + ( 1.081560115) ( 1.077893798) ( 1.081658703) ( 1.393633416) ( 1.475787379) + + 7-13 2.625604971 8-11 2.297561053 9-12 2.277382617 10-11 2.550978629 10-14 1.804164019 + ( 1.389410311) ( 1.215816946) ( 1.205138977) ( 1.349919751) ( 0.954722480) + + 12-13 2.588317777 + ( 1.369678777) + + Bond angles + + 1- 3- 4 119.51584419 1- 3-17 120.02251521 1- 6- 7 118.14280039 1- 6-11 116.00305297 + + 2- 4- 3 120.07705629 2- 4-18 119.64315717 2- 7- 6 120.87936914 2- 7-13 116.24483341 + + 3- 1- 6 121.32844096 3- 1-15 120.67302748 3- 4-18 120.27945991 4- 2- 7 120.05387260 + + 4- 2-16 121.40536196 4- 3-17 120.46162998 5-12- 9 126.96923267 5-12-13 110.68390356 + + 6- 1-15 117.99846580 6- 7-13 122.79564223 6-11- 8 123.67765184 6-11-10 116.14559812 + + 7- 2-16 118.54045816 7- 6-11 125.85378985 7-13-12 123.29925613 8-11-10 120.17428505 + + 9-12-13 122.33462089 11-10-14 112.23959651 12- 5-19 109.01941843 12- 5-20 109.76482482 + + 12- 5-21 110.06456291 19- 5-20 110.12770380 19- 5-21 107.78442048 20- 5-21 110.04876317 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 786.63070234 + + + Eigenvalues of metric + + 1 0.498E-03 0.165E-02 0.286E-02 0.411E-02 0.517E-02 0.573E-02 0.693E-02 0.855E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.2%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43491927. AND WROTE 27479451. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.57 SEC + SORT2 READ 27479451. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.79 SEC, REAL TIME: 1.33 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -644.67570330 2021.485958 -0.24753 0.61818 -1.02088 0 start + 2 0.000D+00 0.154D-04 -644.67570502 2021.486337 -0.24797 0.61772 -1.02065 1 diag + 3 0.235D-04 0.457D-05 -644.67570523 2021.486079 -0.24799 0.61771 -1.02066 2 diag + 4 0.887D-05 0.105D-05 -644.67570524 2021.485900 -0.24808 0.61762 -1.02058 3 diag + 5 0.211D-05 0.566D-06 -644.67570525 2021.486072 -0.24803 0.61765 -1.02060 4 diag + 6 0.104D-05 0.172D-06 -644.67570525 2021.485978 -0.24805 0.61765 -1.02059 5 diag + 7 0.382D-06 0.788D-07 -644.67570525 2021.485999 -0.24805 0.61764 -1.02059 6 diag + 8 0.151D-06 0.265D-07 -644.67570525 2021.486006 -0.24805 0.61764 -1.02059 7 orth + 9 0.660D-07 0.110D-07 -644.67570525 2021.486002 -0.24805 0.61764 -1.02059 0 orth + + Final occupancy: 47 + + !RHF STATE 1.1 Energy -644.675705246874 + Nuclear energy 786.63070234 + One-electron energy -2442.04940882 + Two-electron energy 1010.74300124 + Virial quotient -0.99956038 + !RHF STATE 1.1 Dipole moment -0.24804725 0.61763896 -1.02059341 + Dipole moment /Debye -0.63043192 1.56977882 -2.59391981 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.624235 -20.620470 -20.570430 -20.569026 -11.423540 -11.415107 -11.341643 -11.277546 -11.268838 -11.266192 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -11.256855 -11.254339 -11.245440 -1.498173 -1.487540 -1.391622 -1.382604 -1.191527 -1.073230 -1.064587 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -1.022189 -0.925772 -0.877444 -0.837255 -0.804452 -0.734321 -0.718614 -0.699509 -0.693749 -0.674903 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.668267 -0.647795 -0.636059 -0.625831 -0.591293 -0.585458 -0.576792 -0.561902 -0.538681 -0.522391 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.519520 -0.487226 -0.471590 -0.464010 -0.454443 -0.365661 -0.353631 0.074348 0.127712 + + HOMO 47.1 -0.353631 = -9.6228eV + LUMO 48.1 0.074348 = 2.0231eV + LUMO-HOMO 0.427979 = 11.6459eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.40 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF HF HF HF HF HF HF HF HF HF + CPU TIMES * 496.66 12.19 11.32 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 + REAL TIME * 572.14 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 496.6 SEC + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 + 10 -644.67570205 -644.67570458 -0.00000254 0.00044102 0.00109990 0.00001930 0.01681703 0.01962950 0.00428351 + 11 -644.67570458 -644.67570525 -0.00000066 0.00023167 0.00065844 0.00001155 0.00320475 0.00686682 0.00149846 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570525 + C 2.0822725178 -0.1659186993 0.3145798534 + C 0.7654411068 2.0948737895 -0.5708575252 + C 2.8056481864 0.9726424470 0.0170781558 + C 2.1423530098 2.1067491898 -0.4302087058 + C -3.6262771578 0.9230919879 -0.0390373410 + C 0.6936594547 -0.2009635128 0.1744720440 + C 0.0482759259 0.9524007263 -0.2676197249 + O 0.6431692852 -2.4606973586 0.9073764673 + O -1.9411299407 1.1747051335 1.6691561875 + O -1.2972857202 -1.5287872478 0.3447336179 + C 0.0415116669 -1.4813465894 0.5110293633 + C -2.2496790595 1.0417413736 0.5117979741 + O -1.3213109991 1.0083263467 -0.4946989872 + H -1.6626722510 -2.3747379298 0.5944437310 + H 2.5751115009 -1.0514907269 0.6596615554 + H 0.2324719322 2.9568430062 -0.9158798698 + H 3.8709837500 0.9764791268 0.1326562758 + H 2.6918677808 2.9970887495 -0.6653866245 + H -3.7296193507 -0.0372426974 -0.5257096805 + H -4.3467376796 1.0147211444 0.7574523165 + H -3.7958739590 1.6902017407 -0.7825190832 + + ********************************************************************************************************************************** diff --git a/kml-molpro-2012.1/hf/aspirin.out b/kml-molpro-2012.1/hf/aspirin.out new file mode 100644 index 0000000..ce8bceb --- /dev/null +++ b/kml-molpro-2012.1/hf/aspirin.out @@ -0,0 +1,1415 @@ + + Primary working directories : /lustre/scratch/tmp/pbs.5855602.nova + Secondary working directories : /lustre/scratch/tmp/pbs.5855602.nova + Wavefunction directory : /home/langner/wfu/ + Main file repository : /lustre/scratch/tmp/pbs.5855602.nova/ + + SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a + ARCHNAME : Linux/x86_64 + FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort + FCVERSION : 13.1.3 + BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : dmwwroc + + Nodes nprocs + wn448 1 + + Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,aspirin qmspeedtest + gprint,basis,orbital + basis=6-31g + geomtyp=xyz + geometry={ + C, 2.056390000, -0.165430000, 0.397270000 + C, 0.688900000, 2.028540000, -0.648160000 + C, 2.740710000, 1.023270000, 0.125330000 + C, 2.057340000, 2.117820000, -0.400160000 + C, -3.593960000, 1.032090000, 0.045890000 + C, 0.677380000, -0.275070000, 0.150970000 + C, 0.002740000, 0.842340000, -0.358870000 + O, 0.632930000, -2.545260000, 0.933600000 + O, -1.764520000, 1.432520000, 1.565710000 + O, -1.248940000, -1.684110000, 0.129750000 + C, 0.052780000, -1.588810000, 0.449580000 + C, -2.151990000, 1.128410000, 0.445130000 + O, -1.361670000, 0.828320000, -0.658250000 + H, -1.476520000, -2.601110000, 0.392320000 + H, 2.609480000, -1.011730000, 0.802840000 + H, 0.157080000, 2.882660000, -1.058230000 + H, 3.807770000, 1.091260000, 0.323640000 + H, 2.590440000, 3.040810000, -0.614050000 + H, -3.816400000, 0.020490000, -0.302870000 + H, -4.224800000, 1.245910000, 0.914400000 + H, -3.812960000, 1.765760000, -0.733320000 + } + optg,procedure=runhf + runhf={hf} + + Variables initialized (774), CPU time= 0.01 sec + Commands initialized (547), CPU time= 0.00 sec, 516 directives. + Default parameters read. Elapsed time= 0.18 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked 19 Sep 2013 14:11:18 + + + ********************************************************************************************************************************** + LABEL * aspirin qmspeedtest + Linux-2.6.18-348.3.1.el5/wn448(x86_64) 64 bit serial version DATE: 06-Jan-14 TIME: 08:38:30 + ********************************************************************************************************************************** + + SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a + ********************************************************************************************************************************** + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = 6-31G + SETTING GEOMTYP = XYZ + + + PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner + + + BFGS update of hessian + + Geometry optimization using procedure=RUNHF + + Running procedure=RUNHF + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S 6-31G selected for orbital group 1 + Library entry C P 6-31G selected for orbital group 1 + Library entry O S 6-31G selected for orbital group 2 + Library entry O P 6-31G selected for orbital group 2 + Library entry H S 6-31G selected for orbital group 5 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.886013919 -0.312617394 0.750731500 + 2 C 6.00 1.301832332 3.833385047 -1.224844889 + 3 C 6.00 5.179191306 1.933700058 0.236839376 + 4 C 6.00 3.887809159 4.002099796 -0.756192809 + 5 C 6.00 -6.791600127 1.950367443 0.086719532 + 6 C 6.00 1.280062687 -0.519806967 0.285291954 + 7 C 6.00 0.005177850 1.591791910 -0.678166017 + 8 O 8.00 1.196064360 -4.809844333 1.764248316 + 9 O 8.00 -3.334459553 2.707070478 2.958763101 + 10 O 8.00 -2.360154555 -3.182506675 0.245191966 + 11 C 6.00 0.099739745 -3.002415775 0.849583074 + 12 C 6.00 -4.066671738 2.132385864 0.841173793 + 13 O 8.00 -2.573183381 1.565297949 -1.243912226 + 14 H 1.00 -2.790218428 -4.915385538 0.741377356 + 15 H 1.00 4.931202545 -1.911892619 1.517147727 + 16 H 1.00 0.296838181 5.447437930 -1.999764884 + 17 H 1.00 7.195642471 2.062182538 0.611590965 + 18 H 1.00 4.895222160 5.746298118 -1.160386331 + 19 H 1.00 -7.211950808 0.038720488 -0.572341353 + 20 H 1.00 -7.983714960 2.354428684 1.727965575 + 21 H 1.00 -7.205450150 3.336802814 -1.385773967 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.642410824 1- 6 2.655285920 1-15 2.058517511 2- 4 2.633510127 2- 7 2.646679132 + ( 1.398303585) ( 1.405116792) ( 1.089320551) ( 1.393593539) ( 1.400562276) + + 2-16 2.053212350 3- 4 2.632880218 3-17 2.054999223 4-18 2.054380964 5-12 2.833296078 + ( 1.086513181) ( 1.393260205) ( 1.087458753) ( 1.087131585) ( 1.499315711) + + 5-19 2.065296595 5-20 2.068354861 5-21 2.064391432 6- 7 2.648099776 6-11 2.806231139 + ( 1.092907888) ( 1.094526253) ( 1.092428896) ( 1.401314049) ( 1.484993562) + + 7-13 2.639832824 8-11 2.303331969 9-12 2.313132414 10-11 2.539449017 10-14 1.853111985 + ( 1.396939366) ( 1.218870783) ( 1.224056955) ( 1.343818543) ( 0.980624628) + + 12-13 2.626724173 + ( 1.390002567) + + Bond angles + + 1- 3- 4 120.07641087 1- 3-17 119.86100173 1- 6- 7 118.29708144 1- 6-11 116.52420615 + + 2- 4- 3 119.89550655 2- 4-18 120.05964431 2- 7- 6 120.97358948 2- 7-13 116.27901085 + + 3- 1- 6 120.83337383 3- 1-15 118.97138449 3- 4-18 120.04467787 4- 2- 7 119.90586473 + + 4- 2-16 119.83089169 4- 3-17 120.06253932 5-12- 9 124.34469660 5-12-13 108.75879294 + + 6- 1-15 120.19508437 6- 7-13 122.69678359 6-11- 8 125.01994397 6-11-10 114.98062627 + + 7- 2-16 120.26155223 7- 6-11 125.17732580 7-13-12 112.52261609 8-11-10 119.99502020 + + 9-12-13 126.89495812 11-10-14 103.14379022 12- 5-19 109.88800321 12- 5-20 109.29725536 + + 12- 5-21 109.85201188 19- 5-20 108.46529392 19- 5-21 110.68393213 20- 5-21 108.61755860 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 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integral compression algorithm 1 Integral accuracy 1.0D-11 + + 112.198 MB (compressed) written to integral file ( 32.3%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43501814. AND WROTE 27509400. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 2.51 SEC + SORT2 READ 27509400. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.85 SEC, REAL TIME: 1.48 SEC + + FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.49 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 8.55 8.45 + REAL TIME * 12.08 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=O basis=cc-pVTZ lmin=0 lmax=1 + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=O basis=cc-pVTZ lmin=0 lmax=1 + Atom=H basis=cc-pVTZ lmin=0 lmax=1 + + Orbital guess generated from atomic densities. Full valence occupancy: 47 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. 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1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF INT + CPU TIMES * 15.15 6.60 8.45 + REAL TIME * 19.37 SEC + DISK USED * 461.45 MB + ********************************************************************************************************************************** + + Geometry written to block 1 of record 700 + + *** Long output written to logfile /home/langner/qmspeedtest/kml-molpro/hf/aspirin.log *** + + + Making model hessian for cartesian coordinates + + Quadratic Steepest Descent - Minimum Search + + ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time + 1 -644.66120361 -644.67269375 -0.01149014 0.03965608 0.10100722 0.00177206 0.16423207 0.38689121 0.08442658 59.94 + no convergence in dis1, ss= 0.100981609121595 + 2 -644.67269375 -644.67427338 -0.00157963 0.01016599 0.02335241 0.00040969 0.25981166 0.39910587 0.08709204 104.71 + no convergence in dis1, ss= 0.127820189028245 + 3 -644.67427338 -644.67516406 -0.00089068 0.00531410 0.01218367 0.00021375 0.35348139 0.51114882 0.11154182 149.53 + no convergence in dis1, ss= 0.230360816709470 + 4 -644.67516406 -644.67548945 -0.00032540 0.00350032 0.00801374 0.00014059 0.34417562 0.48735669 0.10634995 193.92 + 5 -644.67548945 -644.67562397 -0.00013451 0.00631448 0.01115704 0.00019574 0.05043360 0.08117814 0.01771452 238.02 + 6 -644.67562397 -644.67566173 -0.00003776 0.00150974 0.00408827 0.00007172 0.03474286 0.05546275 0.01210296 285.62 + 7 -644.67566173 -644.67568105 -0.00001932 0.00168657 0.00369975 0.00006491 0.03204583 0.06594978 0.01439142 327.69 + 8 -644.67568105 -644.67569470 -0.00001365 0.00131214 0.00280578 0.00004922 0.02966363 0.04683394 0.01022000 369.00 + 9 -644.67569470 -644.67570205 -0.00000735 0.00101163 0.00195714 0.00003434 0.02090580 0.03356290 0.00732403 412.00 + 10 -644.67570205 -644.67570458 -0.00000254 0.00044102 0.00109990 0.00001930 0.01681703 0.01962950 0.00428351 453.82 + 11 -644.67570458 -644.67570525 -0.00000066 0.00023167 0.00065844 0.00001155 0.00320475 0.00686682 0.00149846 496.56 + + END OF GEOMETRY OPTIMIZATION. + + Current geometry (xyz format, in Angstrom) + + 21 + HF-SCF000/6-31G ENERGY=-644.67570525 + C 2.0822725178 -0.1659186993 0.3145798534 + C 0.7654411068 2.0948737895 -0.5708575252 + C 2.8056481864 0.9726424470 0.0170781558 + C 2.1423530098 2.1067491898 -0.4302087058 + C -3.6262771578 0.9230919879 -0.0390373410 + C 0.6936594547 -0.2009635128 0.1744720440 + C 0.0482759259 0.9524007263 -0.2676197249 + O 0.6431692852 -2.4606973586 0.9073764673 + O -1.9411299407 1.1747051335 1.6691561875 + O -1.2972857202 -1.5287872478 0.3447336179 + C 0.0415116669 -1.4813465894 0.5110293633 + C -2.2496790595 1.0417413736 0.5117979741 + O -1.3213109991 1.0083263467 -0.4946989872 + H -1.6626722510 -2.3747379298 0.5944437310 + H 2.5751115009 -1.0514907269 0.6596615554 + H 0.2324719322 2.9568430062 -0.9158798698 + H 3.8709837500 0.9764791268 0.1326562758 + H 2.6918677808 2.9970887495 -0.6653866245 + H -3.7296193507 -0.0372426974 -0.5257096805 + H -4.3467376796 1.0147211444 0.7574523165 + H -3.7958739590 1.6902017407 -0.7825190832 + + ********************************************************************************************************************************** + + Geometry written to block 1 of record 700 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 102.40 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 5 1.27 200 700 1000 520 2100 + OPTIONS GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL OPTG HF HF HF HF HF HF HF HF HF + CPU TIMES * 496.67 12.19 11.32 12.03 11.71 12.12 12.26 12.61 13.41 13.44 13.30 + REAL TIME * 572.18 SEC + DISK USED * 461.88 MB + ********************************************************************************************************************************** + + HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF HF-SCF + -644.67570525 -644.67570458 -644.67570205 -644.67569470 -644.67568105 -644.67566173 -644.67562397 -644.67548945 + ********************************************************************************************************************************** + Variable memory released diff --git a/kml-molpro-2012.1/hf/aspirin.xml b/kml-molpro-2012.1/hf/aspirin.xml new file mode 100644 index 0000000..b266535 --- /dev/null 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-0.000029171456 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + -0.000121158993 -0.000050101056 -0.000082808180 + 0.000020365650 0.000050087224 0.000127073792 + 0.000050047833 0.000063739080 0.000010159499 + -0.000011842204 -0.000099544842 -0.000016036889 + -0.000155019501 -0.000192603881 0.000031251729 + 0.000212052978 0.000052272420 0.000366026854 + 0.000534565401 -0.000327452098 -0.001190859732 + 0.000089757073 -0.000286362939 -0.000027122453 + -0.000023151552 -0.000203606481 -0.000401876787 + -0.000164226106 0.000049438707 -0.000256673049 + -0.000180928097 0.000378000867 0.000032324799 + -0.000014246682 0.000398762083 0.000181116696 + -0.000209576956 0.000262164403 0.000738444022 + 0.000213381561 -0.000074522761 0.000230296924 + -0.000134509061 0.000132363549 0.000042098814 + -0.000038346777 -0.000079415979 0.000183009635 + -0.000151236587 -0.000005945776 0.000054556143 + -0.000076122805 -0.000077435873 0.000034847472 + 0.000017536622 0.000135141807 0.000053794101 + 0.000160751382 -0.000014762801 -0.000130637395 + -0.000018093179 -0.000110215653 0.000021014004 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000045363382 -0.000045206862 -0.000001934823 + -0.000143578450 -0.000071956109 0.000071609671 + 0.000008285180 -0.000041537621 -0.000114520050 + 0.000105511700 0.000004045512 -0.000063566678 + -0.000051432075 -0.000072978772 -0.000057686539 + -0.000020874185 -0.000069667183 0.000210941539 + 0.000309561169 -0.000036969446 -0.000507567678 + 0.000054690539 -0.000179581700 0.000015995706 + 0.000020545507 -0.000137113939 0.000099382686 + -0.000402309628 -0.000076516396 -0.000139211276 + 0.000185175243 0.000315630756 -0.000142743799 + 0.000037185283 0.000263546180 -0.000122533773 + -0.000116862836 0.000037150596 0.000348370737 + 0.000157703295 0.000076803875 0.000124735273 + -0.000084131846 0.000128915773 0.000062540208 + -0.000018142040 -0.000040409059 0.000052924942 + -0.000033828748 0.000022922178 0.000080462185 + -0.000048259820 -0.000055531253 0.000063683620 + 0.000018435491 0.000012565830 0.000019780878 + -0.000040929516 0.000001909418 -0.000004167415 + 0.000017892356 -0.000036021777 0.000003504584 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.000059524201 -0.000047750135 0.000009162997 + -0.000121681864 -0.000040363915 0.000039071856 + -0.000025400641 -0.000063549225 -0.000125865719 + 0.000076417750 0.000016680686 -0.000099503232 + 0.000024762901 -0.000030455596 -0.000087517528 + -0.000129019112 -0.000045539261 0.000124208433 + 0.000042750202 0.000026768817 -0.000147145209 + -0.000019646287 -0.000015323820 0.000011356786 + 0.000021466503 -0.000103816674 0.000144804700 + -0.000256355792 -0.000062471207 -0.000030554506 + 0.000302328023 0.000070635077 -0.000115254011 + 0.000043061635 0.000214892952 -0.000066171266 + -0.000028863430 -0.000049832481 0.000082901006 + 0.000045118670 0.000055716262 0.000029612755 + -0.000012514102 0.000038547720 0.000054524659 + 0.000003072857 0.000016200986 0.000003375654 + 0.000018873111 0.000034325004 0.000090411912 + -0.000014020525 0.000000422347 0.000051503777 + 0.000007114088 -0.000034701128 -0.000003795512 + -0.000049445195 0.000020830016 0.000044064834 + 0.000012457006 -0.000001216425 -0.000009192385 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 2012.1 + + 2014-01-06T08:38:30 + + + + + + Linux-2.6.18-348.3.1.el5/wn448(x86_64) 64 bit serial version + + + + + + + + + + + + +

***,aspirin qmspeedtest

+

gprint,basis,orbital

+

basis=6-31g

+

geomtyp=xyz

+

geometry={

+

C, 2.056390000, -0.165430000, 0.397270000

+

C, 0.688900000, 2.028540000, -0.648160000

+

C, 2.740710000, 1.023270000, 0.125330000

+

C, 2.057340000, 2.117820000, -0.400160000

+

C, -3.593960000, 1.032090000, 0.045890000

+

C, 0.677380000, -0.275070000, 0.150970000

+

C, 0.002740000, 0.842340000, -0.358870000

+

O, 0.632930000, -2.545260000, 0.933600000

+

O, -1.764520000, 1.432520000, 1.565710000

+

O, -1.248940000, -1.684110000, 0.129750000

+

C, 0.052780000, -1.588810000, 0.449580000

+

C, -2.151990000, 1.128410000, 0.445130000

+

O, -1.361670000, 0.828320000, -0.658250000

+

H, -1.476520000, -2.601110000, 0.392320000

+

H, 2.609480000, -1.011730000, 0.802840000

+

H, 0.157080000, 2.882660000, -1.058230000

+

H, 3.807770000, 1.091260000, 0.323640000

+

H, 2.590440000, 3.040810000, -0.614050000

+

H, -3.816400000, 0.020490000, -0.302870000

+

H, -4.224800000, 1.245910000, 0.914400000

+

H, -3.812960000, 1.765760000, -0.733320000

+

}

+

optg,procedure=runhf

+

runhf={hf}

+ + From 66b385185399822cab98a96e2cb872d4cee57081 Mon Sep 17 00:00:00 2001 From: "Karol M. langner" Date: Mon, 6 Jan 2014 23:17:28 +0100 Subject: [PATCH 7/9] Add submission script I used for GAMESS-US --- .../sub-gamess-2013.05.01-R1 | 50 +++++++++++++++++++ 1 file changed, 50 insertions(+) create mode 100755 kml-gamess-us-2013-05-01-r1/sub-gamess-2013.05.01-R1 diff --git a/kml-gamess-us-2013-05-01-r1/sub-gamess-2013.05.01-R1 b/kml-gamess-us-2013-05-01-r1/sub-gamess-2013.05.01-R1 new file mode 100755 index 0000000..3a47634 --- /dev/null +++ b/kml-gamess-us-2013-05-01-r1/sub-gamess-2013.05.01-R1 @@ -0,0 +1,50 @@ +#!/bin/bash + +pwd | grep -q /lustre && echo 'Prosze wstawic zadanie z dysku home a nie lustre!' && exit 1 + +export CURDIR=`pwd` + +export Q=$2 +export NNODES=1 +export PPN=1 +export MEM=2000 +export NCPUS=1 +export MPIPROCS=$(( 2 * $PPN )) + +if [ ! -f "$1" ] ; then + echo "Brak pliku $1" + exit 1 +fi + +export NAME="`basename $1 .inp`" + +if [ -f "$CURDIR/${NAME}.irc" ] ; then + echo "Prosze usunac lub przeniesc plik $CURDIR/${NAME}.irc" + exit 1 +fi + +if [ -f "$CURDIR/${NAME}.dat" ] ; then + echo "Prosze usunac lub przeniesc plik $CURDIR/${NAME}.dat" + exit 1 +fi + +if [ "$Q" = "bigmem" ]; then + echo Ta wersja GAMESS-a nie jest dostepne w kolejce bigmem. + exit 1 +fi + +cat <& ${CURDIR}/${NAME}.out + +/usr/local/bin/cleanipcs-safe >&/dev/null +EOF From 00958f5638e5f5b03e0166ce693c9d9575baac55 Mon Sep 17 00:00:00 2001 From: "Karol M. Langner" Date: Tue, 7 Jan 2014 17:45:42 -0500 Subject: [PATCH 8/9] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 5dde992..5462bd9 100644 --- a/README.md +++ b/README.md @@ -82,7 +82,7 @@ Karol Langner's results 0.0744 -NWChem 6.3 (2013-05-28)10 +Molpro 2012.110 110.87 -644.675705246874 -0.2605703 From eece3f2a6c011763885374c4d8f13d833fe14b62 Mon Sep 17 00:00:00 2001 From: "Karol M. langner" Date: Wed, 8 Jan 2014 04:16:01 +0100 Subject: [PATCH 9/9] Update my Molpro 2012.1 results, with proper B3LYP functional --- README.md | 10 +- kml-molpro-2012.1/b3lyp/aspirin.inp | 2 +- kml-molpro-2012.1/b3lyp/aspirin.log | 9500 ++++++++++++++------------- kml-molpro-2012.1/b3lyp/aspirin.out | 1478 ++--- kml-molpro-2012.1/b3lyp/aspirin.xml | 4641 ++++++------- 5 files changed, 8216 insertions(+), 7415 deletions(-) diff --git a/README.md b/README.md index 5462bd9..b68fac4 100644 --- a/README.md +++ b/README.md @@ -125,11 +125,11 @@ Karol Langner's results -0.0607 -Molpro 2012.130 -221.34 --644.146626995532 --0.257339 -0.07435040 +Molpro 2012.145 +231.93 +-648.495787701911 +-0.260808 +-0.064559 NWChem 6.3 (2013-05-28)42 diff --git a/kml-molpro-2012.1/b3lyp/aspirin.inp b/kml-molpro-2012.1/b3lyp/aspirin.inp index e01d9d4..8f3b444 100644 --- a/kml-molpro-2012.1/b3lyp/aspirin.inp +++ b/kml-molpro-2012.1/b3lyp/aspirin.inp @@ -26,4 +26,4 @@ H, -4.224800000, 1.245910000, 0.914400000 H, -3.812960000, 1.765760000, -0.733320000 } optg,procedure=rundft -rundft={ks,b3lyp} +rundft={ks,b3lyp3} diff --git a/kml-molpro-2012.1/b3lyp/aspirin.log b/kml-molpro-2012.1/b3lyp/aspirin.log index d3633b6..dc9654c 100644 --- a/kml-molpro-2012.1/b3lyp/aspirin.log +++ b/kml-molpro-2012.1/b3lyp/aspirin.log @@ -14,29 +14,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.009414383 -0.004318759 -0.000148137 - 2 0.000567590 0.000367875 -0.000962024 - 3 -0.004035678 0.006313945 -0.003375469 - 4 -0.001252834 -0.004278928 0.001689025 - 5 0.005038034 -0.001362852 -0.007749586 - 6 -0.001917345 0.008014742 -0.002906315 - 7 -0.022905673 -0.008778276 0.013527198 - 8 -0.021794807 0.026044928 -0.014508557 - 9 -0.014340550 0.000636829 0.000228350 - 10 0.024017851 0.007177205 0.002349795 - 11 -0.013191876 -0.037273890 0.009114432 - 12 0.039829436 0.001054963 0.000614343 - 13 -0.003869518 -0.003378944 -0.010945046 - 14 0.012863302 0.003880599 0.002238580 - 15 0.006272893 -0.000439416 0.001437696 - 16 0.002126169 0.003350234 -0.000805524 - 17 0.001812572 0.000786526 0.000152229 - 18 0.001245297 0.000856240 0.000142253 - 19 -0.000486555 -0.000850732 0.004662925 - 20 -0.001909663 -0.000393813 0.001041208 - 21 0.001345739 0.002591522 0.004202623 - - Nuclear force contribution to virial = -0.324498091 + 1 -0.009365879 -0.004385079 -0.000113055 + 2 0.000535635 0.000443926 -0.001000125 + 3 -0.003936831 0.006316891 -0.003355820 + 4 -0.001205050 -0.004191536 0.001666999 + 5 0.005000777 -0.001364296 -0.007757588 + 6 -0.001947942 0.007979352 -0.002900829 + 7 -0.022947843 -0.008794140 0.013500278 + 8 -0.021613868 0.025745203 -0.014356270 + 9 -0.014236309 0.000733782 0.000584309 + 10 0.023786043 0.007331133 0.002226002 + 11 -0.013208667 -0.037221524 0.009093472 + 12 0.039795630 0.001044028 0.000546358 + 13 -0.003958619 -0.003422379 -0.011190842 + 14 0.012801712 0.003680273 0.002292907 + 15 0.006388380 -0.000595282 0.001512585 + 16 0.002022434 0.003518717 -0.000885824 + 17 0.002026019 0.000802019 0.000191378 + 18 0.001352663 0.001040947 0.000099869 + 19 -0.000542375 -0.001043473 0.004593022 + 20 -0.002040236 -0.000353353 0.001203895 + 21 0.001294328 0.002734790 0.004049277 + + Nuclear force contribution to virial = -0.310031012 Reading points 1 to 1 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -47,71 +47,71 @@ Optimization point 1 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree 0.00000000 -648.13743734 0.00000000 - GX1 / ANGSTROM 0.00000000 2.05639000 2.08220292 -0.01779061 -0.00000000 - GY1 / ANGSTROM 0.00000000 -0.16543000 -0.16195653 -0.00816127 -0.00000000 - GZ1 / ANGSTROM 0.00000000 0.39727000 0.38683239 -0.00027994 -0.00000000 - GX2 / ANGSTROM 0.00000000 0.68890000 0.72556694 0.00107259 -0.00000000 - GY2 / ANGSTROM 0.00000000 2.02854000 2.03806058 0.00069518 -0.00000000 - GZ2 / ANGSTROM 0.00000000 -0.64816000 -0.64880432 -0.00181796 -0.00000000 - GX3 / ANGSTROM 0.00000000 2.74071000 2.77885675 -0.00762633 0.01247077 - GY3 / ANGSTROM 0.00000000 1.02327000 1.01793051 0.01193163 0.02466686 - GZ3 / ANGSTROM 0.00000000 0.12533000 0.12025801 -0.00637871 0.03500946 - GX4 / ANGSTROM 0.00000000 2.05734000 2.09844765 -0.00236751 0.04442882 - GY4 / ANGSTROM 0.00000000 2.11782000 2.11926778 -0.00808600 0.04958776 - GZ4 / ANGSTROM 0.00000000 -0.40016000 -0.40828294 0.00319180 0.05345663 - GX5 / ANGSTROM 0.00000000 -3.59396000 -3.65391918 0.00952051 0.07302286 - GY5 / ANGSTROM 0.00000000 1.03209000 1.03192778 -0.00257542 0.07963338 - GZ5 / ANGSTROM 0.00000000 0.04589000 0.04854356 -0.01464460 0.09956416 - GX6 / ANGSTROM 0.00000000 0.67738000 0.69945762 -0.00362326 0.10107486 - GY6 / ANGSTROM 0.00000000 -0.27507000 -0.26458524 0.01514567 0.18516938 - GZ6 / ANGSTROM 0.00000000 0.15097000 0.14992466 -0.00549214 0.20223605 - GX7 / ANGSTROM 0.00000000 0.00274000 0.02878554 -0.04328545 0.20582010 - GY7 / ANGSTROM 0.00000000 0.84234000 0.86541962 -0.01658854 0.22480333 - GZ7 / ANGSTROM 0.00000000 -0.35887000 -0.34903546 0.02556270 0.26472060 - GX8 / ANGSTROM 0.00000000 0.63293000 0.69457316 -0.04118622 0.27014855 - GY8 / ANGSTROM 0.00000000 -2.54526000 -2.53819343 0.04921778 0.30964878 - GZ8 / ANGSTROM 0.00000000 0.93360000 0.93127903 -0.02741720 0.33861154 - GX9 / ANGSTROM 0.00000000 -1.76452000 -1.80382951 -0.02709971 0.35287350 - GY9 / ANGSTROM 0.00000000 1.43252000 1.42284829 0.00120343 0.35928757 - GZ9 / ANGSTROM 0.00000000 1.56571000 1.58094159 0.00043152 0.41486675 - GX10 / ANGSTROM 0.00000000 -1.24894000 -1.24993414 0.04538716 0.43700079 - GY10 / ANGSTROM 0.00000000 -1.68411000 -1.69884567 0.01356295 0.46379359 - GZ10 / ANGSTROM 0.00000000 0.12975000 0.14968815 0.00444047 0.51309855 - GX11 / ANGSTROM 0.00000000 0.05278000 0.07840869 -0.02492903 0.59017318 - GY11 / ANGSTROM 0.00000000 -1.58881000 -1.57921901 -0.07043744 0.72295931 - GZ11 / ANGSTROM 0.00000000 0.44958000 0.45056197 0.01722378 0.85441753 - GX12 / ANGSTROM 0.00000000 -2.15199000 -2.21481871 0.07526673 1.09295119 - GY12 / ANGSTROM 0.00000000 1.12841000 1.13327319 0.00199359 1.16924998 - GZ12 / ANGSTROM 0.00000000 0.44513000 0.46158032 0.00116094 1.41006043 - GX13 / ANGSTROM 0.00000000 -1.36167000 -1.35845258 -0.00731233 1.68758120 - GY13 / ANGSTROM 0.00000000 0.82832000 0.86031708 -0.00638528 2.12584008 - GZ13 / ANGSTROM 0.00000000 -0.65825000 -0.61294047 -0.02068314 2.17731864 - GX14 / ANGSTROM 0.00000000 -1.47652000 -1.51617967 0.02430812 2.22436536 - GY14 / ANGSTROM 0.00000000 -2.60111000 -2.61312829 0.00733327 2.42596054 - GZ14 / ANGSTROM 0.00000000 0.39232000 0.40020388 0.00423030 3.16601893 - GX15 / ANGSTROM 0.00000000 2.60948000 2.59979845 0.01185405 3.30821187 - GY15 / ANGSTROM 0.00000000 -1.01173000 -1.02968303 -0.00083038 3.70484485 - GZ15 / ANGSTROM 0.00000000 0.80284000 0.78418410 0.00271685 4.04325679 - GX16 / ANGSTROM 0.00000000 0.15708000 0.17957588 0.00401788 4.34964046 - GY16 / ANGSTROM 0.00000000 2.88266000 2.87978948 0.00633102 4.39132658 - GZ16 / ANGSTROM 0.00000000 -1.05823000 -1.06082106 -0.00152222 4.89279203 - GX17 / ANGSTROM 0.00000000 3.80777000 3.84366647 0.00342527 5.13081426 - GY17 / ANGSTROM 0.00000000 1.09126000 1.07432926 0.00148632 5.23354591 - GZ17 / ANGSTROM 0.00000000 0.32364000 0.32281001 0.00028767 5.62877543 - GX18 / ANGSTROM 0.00000000 2.59044000 2.63085006 0.00235327 5.67007969 - GY18 / ANGSTROM 0.00000000 3.04081000 3.03895674 0.00161806 6.35984792 - GZ18 / ANGSTROM 0.00000000 -0.61405000 -0.63049184 0.00026882 6.70398997 - GX19 / ANGSTROM 0.00000000 -3.81640000 -3.85517528 -0.00091946 7.20501593 - GY19 / ANGSTROM 0.00000000 0.02049000 0.02771442 -0.00160765 7.25859421 - GZ19 / ANGSTROM 0.00000000 -0.30287000 -0.33645065 0.00881165 7.32397721 - GX20 / ANGSTROM 0.00000000 -4.22480000 -4.29054297 -0.00360874 7.47493068 - GY20 / ANGSTROM 0.00000000 1.24591000 1.23754554 -0.00074420 8.17254814 - GZ20 / ANGSTROM 0.00000000 0.91440000 0.91213979 0.00196760 8.81794225 - GX21 / ANGSTROM 0.00000000 -3.81296000 -3.87515808 0.00254308 8.96974064 - GY21 / ANGSTROM 0.00000000 1.76576000 1.74691094 0.00489727 9.52590762 - GZ21 / ANGSTROM 0.00000000 -0.73332000 -0.74960073 0.00794181 11.72184016 - Convergence: 0.00000000 (line search) 0.39429465 0.08387628 (total) + E(KS-SCF000) / Hartree 0.00000000 -648.48666314 0.00000000 + GX1 / ANGSTROM 0.00000000 2.05639000 2.08185814 -0.01769895 -0.00000000 + GY1 / ANGSTROM 0.00000000 -0.16543000 -0.16189526 -0.00828660 -0.00000000 + GZ1 / ANGSTROM 0.00000000 0.39727000 0.38669852 -0.00021364 -0.00000000 + GX2 / ANGSTROM 0.00000000 0.68890000 0.72556593 0.00101220 -0.00000000 + GY2 / ANGSTROM 0.00000000 2.02854000 2.03794322 0.00083890 -0.00000000 + GZ2 / ANGSTROM 0.00000000 -0.64816000 -0.64853059 -0.00188996 -0.00000000 + GX3 / ANGSTROM 0.00000000 2.74071000 2.77854288 -0.00743953 0.01247077 + GY3 / ANGSTROM 0.00000000 1.02327000 1.01767146 0.01193719 0.02466686 + GZ3 / ANGSTROM 0.00000000 0.12533000 0.12011445 -0.00634158 0.03500946 + GX4 / ANGSTROM 0.00000000 2.05734000 2.09829364 -0.00227721 0.04442882 + GY4 / ANGSTROM 0.00000000 2.11782000 2.11888898 -0.00792086 0.04958776 + GZ4 / ANGSTROM 0.00000000 -0.40016000 -0.40825634 0.00315017 0.05345663 + GX5 / ANGSTROM 0.00000000 -3.59396000 -3.65365187 0.00945010 0.07302286 + GY5 / ANGSTROM 0.00000000 1.03209000 1.03171548 -0.00257814 0.07963338 + GZ5 / ANGSTROM 0.00000000 0.04589000 0.04844216 -0.01465972 0.09956416 + GX6 / ANGSTROM 0.00000000 0.67738000 0.69932274 -0.00368108 0.10107486 + GY6 / ANGSTROM 0.00000000 -0.27507000 -0.26425176 0.01507879 0.18516938 + GZ6 / ANGSTROM 0.00000000 0.15097000 0.14993197 -0.00548177 0.20223605 + GX7 / ANGSTROM 0.00000000 0.00274000 0.02872692 -0.04336514 0.20582010 + GY7 / ANGSTROM 0.00000000 0.84234000 0.86557377 -0.01661852 0.22480333 + GZ7 / ANGSTROM 0.00000000 -0.35887000 -0.34886677 0.02551183 0.26472060 + GX8 / ANGSTROM 0.00000000 0.63293000 0.69472365 -0.04084429 0.27014855 + GY8 / ANGSTROM 0.00000000 -2.54526000 -2.53742876 0.04865138 0.30964878 + GZ8 / ANGSTROM 0.00000000 0.93360000 0.93113289 -0.02712942 0.33861154 + GX9 / ANGSTROM 0.00000000 -1.76452000 -1.80405456 -0.02690272 0.35287350 + GY9 / ANGSTROM 0.00000000 1.43252000 1.42260724 0.00138665 0.35928757 + GZ9 / ANGSTROM 0.00000000 1.56571000 1.58083119 0.00110418 0.41486675 + GX10 / ANGSTROM 0.00000000 -1.24894000 -1.24968070 0.04494911 0.43700079 + GY10 / ANGSTROM 0.00000000 -1.68411000 -1.69830829 0.01385383 0.46379359 + GZ10 / ANGSTROM 0.00000000 0.12975000 0.14989126 0.00420653 0.51309855 + GX11 / ANGSTROM 0.00000000 0.05278000 0.07850313 -0.02496076 0.59017318 + GY11 / ANGSTROM 0.00000000 -1.58881000 -1.57864198 -0.07033849 0.72295931 + GZ11 / ANGSTROM 0.00000000 0.44958000 0.45056946 0.01718417 0.85441753 + GX12 / ANGSTROM 0.00000000 -2.15199000 -2.21481888 0.07520284 1.09295119 + GY12 / ANGSTROM 0.00000000 1.12841000 1.13315859 0.00197293 1.16924998 + GZ12 / ANGSTROM 0.00000000 0.44513000 0.46156396 0.00103247 1.41006043 + GX13 / ANGSTROM 0.00000000 -1.36167000 -1.35835514 -0.00748071 1.68758120 + GY13 / ANGSTROM 0.00000000 0.82832000 0.86046454 -0.00646736 2.12584008 + GZ13 / ANGSTROM 0.00000000 -0.65825000 -0.61272517 -0.02114763 2.17731864 + GX14 / ANGSTROM 0.00000000 -1.47652000 -1.51575524 0.02419173 2.22436536 + GY14 / ANGSTROM 0.00000000 -2.60111000 -2.61246140 0.00695471 2.42596054 + GZ14 / ANGSTROM 0.00000000 0.39232000 0.40039393 0.00433297 3.16601893 + GX15 / ANGSTROM 0.00000000 2.60948000 2.59918048 0.01207229 3.30821187 + GY15 / ANGSTROM 0.00000000 -1.01173000 -1.02958516 -0.00112492 3.70484485 + GZ15 / ANGSTROM 0.00000000 0.80284000 0.78390430 0.00285837 4.04325679 + GX16 / ANGSTROM 0.00000000 0.15708000 0.17981303 0.00382185 4.34964046 + GY16 / ANGSTROM 0.00000000 2.88266000 2.87965348 0.00664941 4.39132658 + GZ16 / ANGSTROM 0.00000000 -1.05823000 -1.06028457 -0.00167396 4.89279203 + GX17 / ANGSTROM 0.00000000 3.80777000 3.84316321 0.00382862 5.13081426 + GY17 / ANGSTROM 0.00000000 1.09126000 1.07387069 0.00151560 5.23354591 + GZ17 / ANGSTROM 0.00000000 0.32364000 0.32251301 0.00036165 5.62877543 + GX18 / ANGSTROM 0.00000000 2.59044000 2.63074480 0.00255616 5.67007969 + GY18 / ANGSTROM 0.00000000 3.04081000 3.03826386 0.00196710 6.35984792 + GZ18 / ANGSTROM 0.00000000 -0.61405000 -0.63052585 0.00018873 6.70398997 + GX19 / ANGSTROM 0.00000000 -3.81640000 -3.85472132 -0.00102494 7.20501593 + GY19 / ANGSTROM 0.00000000 0.02049000 0.02773582 -0.00197188 7.25859421 + GZ19 / ANGSTROM 0.00000000 -0.30287000 -0.33662193 0.00867955 7.32397721 + GX20 / ANGSTROM 0.00000000 -4.22480000 -4.29030023 -0.00385549 7.47493068 + GY20 / ANGSTROM 0.00000000 1.24591000 1.23709309 -0.00066774 8.17254814 + GZ20 / ANGSTROM 0.00000000 0.91440000 0.91179310 0.00227503 8.81794225 + GX21 / ANGSTROM 0.00000000 -3.81296000 -3.87492064 0.00244592 8.96974064 + GY21 / ANGSTROM 0.00000000 1.76576000 1.74661241 0.00516800 9.52590762 + GZ21 / ANGSTROM 0.00000000 -0.73332000 -0.74944896 0.00765203 11.72184016 + Convergence: 0.00000000 (line search) 0.39384931 0.08363798 (total) Geometry written to block 2 of record 700 @@ -133,62 +133,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.934793277 -0.306053494 0.731007267 - 2 C 6.00 1.371122803 3.851376338 -1.226062473 - 3 C 6.00 5.251278213 1.923609892 0.227254711 - 4 C 6.00 3.965491363 4.004835704 -0.771542942 - 5 C 6.00 -6.904906565 1.950060891 0.091734028 - 6 C 6.00 1.321783340 -0.499993643 0.283316550 - 7 C 6.00 0.054396786 1.635406072 -0.659581427 - 8 O 8.00 1.312553053 -4.796490456 1.759862310 - 9 O 8.00 -3.408743755 2.688793599 2.987546643 - 10 O 8.00 -2.362033206 -3.210353062 0.282869606 - 11 C 6.00 0.148170952 -2.984291425 0.851438731 - 12 C 6.00 -4.185400798 2.141575957 0.872260399 - 13 O 8.00 -2.567103331 1.625763668 -1.158289631 - 14 H 1.00 -2.865164346 -4.938096805 0.756275739 - 15 H 1.00 4.912907058 -1.945818938 1.481893189 - 16 H 1.00 0.339349231 5.442013437 -2.004661273 - 17 H 1.00 7.263476962 2.030188067 0.610022515 - 18 H 1.00 4.971586098 5.742795956 -1.191456914 - 19 H 1.00 -7.285225459 0.052372655 -0.635799591 - 20 H 1.00 -8.107951165 2.338622154 1.723694400 - 21 H 1.00 -7.322987495 3.301183249 -1.416540081 + 1 C 6.00 3.934141735 -0.305937698 0.730754293 + 2 C 6.00 1.371120904 3.851154553 -1.225545200 + 3 C 6.00 5.250685095 1.923120355 0.226983406 + 4 C 6.00 3.965200332 4.004119869 -0.771492673 + 5 C 6.00 -6.904401409 1.949659699 0.091542407 + 6 C 6.00 1.321528464 -0.499363449 0.283330359 + 7 C 6.00 0.054286020 1.635697372 -0.659262648 + 8 O 8.00 1.312837432 -4.795045433 1.759586157 + 9 O 8.00 -3.409169036 2.688338077 2.987338006 + 10 O 8.00 -2.361554281 -3.209337561 0.283253432 + 11 C 6.00 0.148349418 -2.983201008 0.851452875 + 12 C 6.00 -4.185401112 2.141359392 0.872229477 + 13 O 8.00 -2.566919195 1.626042329 -1.157882763 + 14 H 1.00 -2.864362295 -4.936836572 0.756634871 + 15 H 1.00 4.911739279 -1.945633981 1.481364438 + 16 H 1.00 0.339797373 5.441756422 -2.003647467 + 17 H 1.00 7.262525947 2.029321505 0.609461267 + 18 H 1.00 4.971387201 5.741486602 -1.191521171 + 19 H 1.00 -7.284367604 0.052413101 -0.636123262 + 20 H 1.00 -8.107492455 2.337767135 1.723039239 + 21 H 1.00 -7.322538796 3.300619109 -1.416253285 Bond lengths in Bohr (Angstrom) - 1- 3 2.637858608 1- 6 2.658168673 1-15 2.051674182 2- 4 2.638349107 2- 7 2.639165095 - ( 1.395894656) ( 1.406642279) ( 1.085699217) ( 1.396154217) ( 1.396586019) + 1- 3 2.637379633 1- 6 2.657696333 1-15 2.051271910 2- 4 2.637955679 2- 7 2.638746021 + ( 1.395641194) ( 1.406392328) ( 1.085486344) ( 1.395946024) ( 1.396364254) - 2-16 2.049609518 3- 4 2.642412809 3-17 2.051051902 4-18 2.051599425 5-12 2.835773449 - ( 1.084606644) ( 1.398304635) ( 1.085369921) ( 1.085659657) ( 1.500626679) + 2-16 2.049167067 3- 4 2.641966036 3-17 2.050627126 4-18 2.051165308 5-12 2.835345427 + ( 1.084372509) ( 1.398068213) ( 1.085145139) ( 1.085429933) ( 1.500400179) - 5-19 2.067648004 5-20 2.064362085 5-21 2.067659081 6- 7 2.656173416 6-11 2.805684287 - ( 1.094152200) ( 1.092413367) ( 1.094158062) ( 1.405586435) ( 1.484704181) + 5-19 2.067224296 5-20 2.063937344 5-21 2.067215046 6- 7 2.655723950 6-11 2.805095594 + ( 1.093927983) ( 1.092188603) ( 1.093923089) ( 1.405348588) ( 1.484392657) - 7-13 2.668532502 8-11 2.337751997 9-12 2.318852993 10-11 2.583698827 10-14 1.860739841 - ( 1.412126582) ( 1.237085077) ( 1.227084155) ( 1.367234534) ( 0.984661116) + 7-13 2.668226380 8-11 2.337417081 9-12 2.318492184 10-11 2.583332136 10-14 1.860418963 + ( 1.411964589) ( 1.236907847) ( 1.226893223) ( 1.367040490) ( 0.984491315) - 12-13 2.647278306 - ( 1.400879346) + 12-13 2.646958839 + ( 1.400710291) Bond angles - 1- 3- 4 119.67501712 1- 3-17 119.86130725 1- 6- 7 118.04550248 1- 6-11 116.21181769 + 1- 3- 4 119.67146424 1- 3-17 119.86042080 1- 6- 7 118.05514490 1- 6-11 116.19865357 - 2- 4- 3 119.85387547 2- 4-18 119.75109014 2- 7- 6 120.87476042 2- 7-13 116.93918819 + 2- 4- 3 119.85765927 2- 4-18 119.75245128 2- 7- 6 120.86547620 2- 7-13 116.94778360 - 3- 1- 6 121.33904488 3- 1-15 120.49880321 3- 4-18 120.39481775 4- 2- 7 120.16296956 + 3- 1- 6 121.33715668 3- 1-15 120.50356945 3- 4-18 120.38967517 4- 2- 7 120.16449548 - 4- 2-16 121.01828022 4- 3-17 120.46361877 5-12- 9 126.03055429 5-12-13 111.22079855 + 4- 2-16 121.01523047 4- 3-17 120.46805725 5-12- 9 126.02941101 5-12-13 111.22437496 - 6- 1-15 118.16211158 6- 7-13 122.15246103 6-11- 8 123.83011984 6-11-10 116.06001619 + 6- 1-15 118.15923164 6- 7-13 122.15303983 6-11- 8 123.82791203 6-11-10 116.05976697 - 7- 2-16 118.81659727 7- 6-11 125.74220012 7-13-12 117.16027075 8-11-10 120.10571534 + 7- 2-16 118.81813510 7- 6-11 125.74571288 7-13-12 117.17085439 8-11-10 120.10816788 - 9-12-13 122.74713113 11-10-14 106.73561894 12- 5-19 109.58645387 12- 5-20 109.18214568 + 9-12-13 122.74469922 11-10-14 106.73233398 12- 5-19 109.58680549 12- 5-20 109.18545353 - 12- 5-21 110.52139327 19- 5-20 110.10379405 19- 5-21 107.81096445 20- 5-21 109.62335963 + 12- 5-21 110.52498850 19- 5-20 110.10171601 19- 5-21 107.80980759 20- 5-21 109.61925529 BASIS DATA @@ -522,12 +522,12 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 776.97674959 + NUCLEAR REPULSION ENERGY 777.09340129 Eigenvalues of metric - 1 0.545E-03 0.184E-02 0.313E-02 0.443E-02 0.558E-02 0.618E-02 0.734E-02 0.900E-02 + 1 0.544E-03 0.183E-02 0.313E-02 0.442E-02 0.557E-02 0.618E-02 0.733E-02 0.899E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 @@ -541,17 +541,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43480374. AND WROTE 27130072. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.64 SEC - SORT2 READ 27130072. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.86 SEC, REAL TIME: 1.44 SEC + SORT1 READ 43480806. AND WROTE 27134915. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.58 SEC + SORT2 READ 27134915. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.02 SEC FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -560,10 +560,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96486 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96486 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -584,55 +584,55 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14160850 2139.051993 -0.24628 0.46842 -0.86036 0 start - 2 0.000D+00 0.680D-03 -648.14457290 2138.621204 -0.27314 0.47546 -0.80665 1 diag - 3 0.177D-02 0.179D-03 -648.14452405 2139.010412 -0.28010 0.53360 -0.85679 2 diag - 4 0.468D-03 0.227D-03 -648.14468321 2138.904308 -0.26419 0.48095 -0.82117 3 diag - 5 0.299D-03 0.797D-04 -648.14470314 2138.836700 -0.27843 0.49188 -0.83091 4 diag - 6 0.906D-04 0.176D-04 -648.14470412 2138.847758 -0.27242 0.49311 -0.82759 5 diag - 7 0.280D-04 0.785D-05 -648.14470434 2138.843561 -0.27427 0.49285 -0.82891 6 diag - 8 0.940D-05 0.206D-05 -648.14470435 2138.846971 -0.27389 0.49307 -0.82845 7 orth - 9 0.308D-05 0.103D-05 -648.14470436 2138.847084 -0.27402 0.49289 -0.82868 8 diag - 10 0.130D-05 0.346D-06 -648.14470436 2138.846565 -0.27407 0.49288 -0.82865 9 diag - 11 0.489D-06 0.906D-07 -648.14470436 2138.846604 -0.27399 0.49291 -0.82865 0 orth + 1 0.000D+00 0.000D+00 -648.49076906 2139.323980 -0.24621 0.46879 -0.86094 0 start + 2 0.000D+00 0.680D-03 -648.49374381 2138.915890 -0.27277 0.47567 -0.80665 1 diag + 3 0.177D-02 0.179D-03 -648.49369046 2139.286998 -0.28049 0.53424 -0.85799 2 diag + 4 0.470D-03 0.230D-03 -648.49385473 2139.188151 -0.26375 0.48158 -0.82148 3 diag + 5 0.301D-03 0.798D-04 -648.49387466 2139.121194 -0.27825 0.49220 -0.83134 4 diag + 6 0.907D-04 0.176D-04 -648.49387564 2139.132321 -0.27224 0.49345 -0.82797 5 diag + 7 0.280D-04 0.787D-05 -648.49387587 2139.127947 -0.27408 0.49320 -0.82929 6 diag + 8 0.942D-05 0.205D-05 -648.49387588 2139.131307 -0.27371 0.49341 -0.82884 7 orth + 9 0.307D-05 0.103D-05 -648.49387588 2139.131443 -0.27383 0.49323 -0.82907 8 diag + 10 0.130D-05 0.342D-06 -648.49387588 2139.130925 -0.27388 0.49323 -0.82904 9 diag + 11 0.486D-06 0.911D-07 -648.49387588 2139.130964 -0.27381 0.49326 -0.82904 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.144704357679 - Nuclear energy 776.97674959 - One-electron energy -2425.21703140 - Two-electron energy 1069.42330191 - SCF exchange energy -82.23139604 Factor= 0.2000 - Density functional -69.32772446 B88=-82.68350610 DIRAC=-74.59144738 LYP= -3.26359665 VWN5= -6.23563677 - Virial quotient -1.00505789 - !RKS STATE 1.1 Dipole moment -0.27399413 0.49291483 -0.82864658 - Dipole moment /Debye -0.69637801 1.25278248 -2.10607157 + !RKS STATE 1.1 Energy -648.493875882132 + Nuclear energy 777.09340129 + One-electron energy -2425.47185802 + Two-electron energy 1069.56548187 + SCF exchange energy -82.23642277 Factor= 0.2000 + Density functional -69.68090102 B88=-82.68827453 DIRAC=-74.59612300 LYP= -3.26377566 VWN3= -8.07365912 + Virial quotient -1.00555902 + !RKS STATE 1.1 Dipole moment -0.27380666 0.49325819 -0.82903983 + Dipole moment /Debye -0.69590154 1.25365516 -2.10707104 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198754 -19.197762 -19.148015 -19.145899 -10.336636 -10.333299 -10.270732 -10.221854 -10.209669 -10.206308 + -19.202391 -19.201399 -19.151618 -19.149499 -10.340379 -10.337054 -10.274435 -10.225499 -10.213312 -10.209943 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204833 -10.202043 -10.195789 -1.124773 -1.115096 -1.036832 -1.027567 -0.878966 -0.788563 -0.780812 + -10.208479 -10.205677 -10.199392 -1.128437 -1.118734 -1.040450 -1.031198 -0.882572 -0.792145 -0.784393 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747606 -0.678532 -0.644487 -0.609173 -0.587247 -0.529248 -0.505633 -0.495706 -0.483702 -0.471085 + -0.751180 -0.682114 -0.648069 -0.612739 -0.590836 -0.532805 -0.509189 -0.499263 -0.487243 -0.474621 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.468537 -0.457477 -0.452511 -0.446942 -0.414847 -0.405049 -0.401073 -0.391259 -0.380490 -0.367161 + -0.472082 -0.461022 -0.456072 -0.450474 -0.418362 -0.408575 -0.404609 -0.394783 -0.384009 -0.370679 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.361010 -0.320152 -0.308029 -0.284156 -0.280283 -0.270464 -0.260450 -0.059267 -0.015152 + -0.364524 -0.323686 -0.311549 -0.287672 -0.283795 -0.273936 -0.263926 -0.062683 -0.018537 - HOMO 47.1 -0.260450 = -7.0872eV - LUMO 48.1 -0.059267 = -1.6127eV - LUMO-HOMO 0.201183 = 5.4745eV + HOMO 47.1 -0.263926 = -7.1818eV + LUMO 48.1 -0.062683 = -1.7057eV + LUMO-HOMO 0.201243 = 5.4761eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 103.98 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.00 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -641,41 +641,41 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS INT - CPU TIMES * 92.32 25.88 22.35 8.49 - REAL TIME * 111.25 SEC + CPU TIMES * 159.46 45.46 39.44 14.47 + REAL TIME * 177.81 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 92.2 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 159.3 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14470436 - C 2.0822029244 -0.1619565335 0.3868323854 - C 0.7255669379 2.0380605814 -0.6488043173 - C 2.7788567484 1.0179305139 0.1202580139 - C 2.0984476520 2.1192677801 -0.4082829406 - C -3.6539191847 1.0319277797 0.0485435570 - C 0.6994576188 -0.2645852407 0.1499246611 - C 0.0287855395 0.8654196206 -0.3490354584 - O 0.6945731611 -2.5381934324 0.9312790254 - O -1.8038295066 1.4228482922 1.5809415945 - O -1.2499341394 -1.6988456732 0.1496881486 - C 0.0784086910 -1.5792190074 0.4505619715 - C -2.2148187129 1.1332731876 0.4615803236 - O -1.3584525761 0.8603170805 -0.6129404739 - H -1.5161796722 -2.6131282853 0.4002038849 - H 2.5997984452 -1.0296830347 0.7841841015 - H 0.1795758791 2.8797894821 -1.0608210573 - H 3.8436664663 1.0743292552 0.3228100122 - H 2.6308500555 3.0389567360 -0.6304918442 - H -3.8551752751 0.0277144153 -0.3364506532 - H -4.2905429683 1.2375455444 0.9121397918 - H -3.8751580840 1.7469109381 -0.7496007264 + KS-SCF000/6-31G ENERGY=-648.49387588 + C 2.0818581430 -0.1618952573 0.3866985171 + C 0.7255659331 2.0379432177 -0.6485305885 + C 2.7785428842 1.0176714619 0.1201144452 + C 2.0982936448 2.1188889766 -0.4082563396 + C -3.6536518674 1.0317154783 0.0484421554 + C 0.6993227444 -0.2642517561 0.1499319684 + C 0.0287269244 0.8655737699 -0.3488667683 + O 0.6947236479 -2.5374287591 0.9311328915 + O -1.8040545554 1.4226072402 1.5808311885 + O -1.2496807032 -1.6983082932 0.1498912605 + C 0.0785031308 -1.5786419832 0.4505694562 + C -2.2148188791 1.1331585865 0.4615639603 + O -1.3583551352 0.8604645414 -0.6127251686 + H -1.5157552447 -2.6124613985 0.4003939294 + H 2.5991804829 -1.0295851599 0.7839042990 + H 0.1798130253 2.8796534754 -1.0602845742 + H 3.8431632109 1.0738706900 0.3225130123 + H 2.6307448040 3.0382638553 -0.6305258475 + H -3.8547213182 0.0277358185 -0.3366219322 + H -4.2903002295 1.2370930877 0.9117930955 + H -3.8749206429 1.7466124079 -0.7494489604 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -694,29 +694,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.004522321 -0.000867319 0.000083900 - 2 0.001788573 -0.000565258 -0.000663747 - 3 -0.000252992 0.002848139 -0.001316084 - 4 -0.000266123 -0.001018049 0.001337948 - 5 -0.001301147 0.000639319 0.000102812 - 6 0.002690608 0.003758579 -0.001067801 - 7 -0.004275532 -0.002092424 0.004170897 - 8 -0.004499881 0.004552426 -0.002276963 - 9 -0.001835817 0.000445274 -0.000386216 - 10 0.007504181 0.002885583 -0.000508030 - 11 -0.007726810 -0.008161219 -0.000023171 - 12 0.007632970 -0.000132512 -0.002772447 - 13 0.000053742 -0.002156852 -0.000491683 - 14 0.002983549 -0.001099166 0.001312354 - 15 0.001984713 -0.000454812 0.000407527 - 16 0.000254468 0.000462211 -0.000853698 - 17 0.000534997 0.000160564 0.000379480 - 18 0.000248656 0.000312200 0.000028463 - 19 -0.000056813 0.000185838 0.000420292 - 20 -0.000915756 0.000307979 0.001125795 - 21 -0.000023265 -0.000010500 0.000990371 - - Nuclear force contribution to virial = -0.050758264 + 1 -0.004511755 -0.000896871 0.000095942 + 2 0.001788212 -0.000542141 -0.000670568 + 3 -0.000227097 0.002850613 -0.001308983 + 4 -0.000249618 -0.001002482 0.001329426 + 5 -0.001343791 0.000646225 0.000098067 + 6 0.002690439 0.003791566 -0.001077231 + 7 -0.004247928 -0.002101813 0.004149665 + 8 -0.004453139 0.004507853 -0.002248128 + 9 -0.001833235 0.000461914 -0.000327009 + 10 0.007405078 0.002954252 -0.000564525 + 11 -0.007679187 -0.008204298 0.000003159 + 12 0.007630690 -0.000108957 -0.002698061 + 13 0.000005645 -0.002183004 -0.000598776 + 14 0.002981296 -0.001162849 0.001333264 + 15 0.002023651 -0.000500296 0.000426416 + 16 0.000230115 0.000502125 -0.000867836 + 17 0.000593842 0.000157517 0.000394533 + 18 0.000285786 0.000353749 0.000015912 + 19 -0.000079987 0.000131412 0.000398103 + 20 -0.000961792 0.000319314 0.001166320 + 21 -0.000047224 0.000026169 0.000950309 + + Nuclear force contribution to virial = -0.046258176 Reading points 1 to 2 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -727,71 +727,71 @@ Optimization point 2 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.13743734 -648.14470436 0.00000000 - GX1 / ANGSTROM 2.05639000 2.08220292 2.08807753 -0.00854595 -0.00000000 - GY1 / ANGSTROM -0.16543000 -0.16195653 -0.16459649 -0.00163900 -0.00000000 - GZ1 / ANGSTROM 0.39727000 0.38683239 0.37129857 0.00015855 -0.00000000 - GX2 / ANGSTROM 0.68890000 0.72556694 0.73833013 0.00337991 -0.00000000 - GY2 / ANGSTROM 2.02854000 2.03806058 2.05881132 -0.00106818 0.00000000 - GZ2 / ANGSTROM -0.64816000 -0.64880432 -0.63117044 -0.00125430 0.00000000 - GX3 / ANGSTROM 2.74071000 2.77885675 2.79463515 -0.00047809 0.01096913 - GY3 / ANGSTROM 1.02327000 1.01793051 1.00538219 0.00538220 0.02235557 - GZ3 / ANGSTROM 0.12533000 0.12025801 0.09704293 -0.00248704 0.03374410 - GX4 / ANGSTROM 2.05734000 2.09844765 2.11815273 -0.00050290 0.04085158 - GY4 / ANGSTROM 2.11782000 2.11926778 2.11902966 -0.00192383 0.04645094 - GZ4 / ANGSTROM -0.40016000 -0.40828294 -0.41712698 0.00252836 0.05130985 - GX5 / ANGSTROM -3.59396000 -3.65391918 -3.65814043 -0.00245881 0.06927888 - GY5 / ANGSTROM 1.03209000 1.03192778 1.00443250 0.00120814 0.07508005 - GZ5 / ANGSTROM 0.04589000 0.04854356 0.03074422 0.00019429 0.09316407 - GX6 / ANGSTROM 0.67738000 0.69945762 0.69929096 0.00508451 0.09904415 - GY6 / ANGSTROM -0.27507000 -0.26458524 -0.25077777 0.00710268 0.17888224 - GZ6 / ANGSTROM 0.15097000 0.14992466 0.15393187 -0.00201785 0.19659614 - GX7 / ANGSTROM 0.00274000 0.02878554 0.03589664 -0.00807958 0.19807134 - GY7 / ANGSTROM 0.84234000 0.86541962 0.89030211 -0.00395411 0.21773340 - GZ7 / ANGSTROM -0.35887000 -0.34903546 -0.33612485 0.00788185 0.26726280 - GX8 / ANGSTROM 0.63293000 0.69457316 0.70132011 -0.00850354 0.27107901 - GY8 / ANGSTROM -2.54526000 -2.53819343 -2.52474550 0.00860284 0.30853313 - GZ8 / ANGSTROM 0.93360000 0.93127903 0.93629552 -0.00430284 0.32589047 - GX9 / ANGSTROM -1.76452000 -1.80382951 -1.83335942 -0.00346919 0.33861176 - GY9 / ANGSTROM 1.43252000 1.42284829 1.39241700 0.00084145 0.34312135 - GZ9 / ANGSTROM 1.56571000 1.58094159 1.61253730 -0.00072984 0.37687213 - GX10 / ANGSTROM -1.24894000 -1.24993414 -1.26739455 0.01418085 0.42221269 - GY10 / ANGSTROM -1.68411000 -1.69884567 -1.66719646 0.00545296 0.45157952 - GZ10 / ANGSTROM 0.12975000 0.14968815 0.18674927 -0.00096004 0.50896784 - GX11 / ANGSTROM 0.05278000 0.07840869 0.07712742 -0.01460155 0.57956915 - GY11 / ANGSTROM -1.58881000 -1.57921901 -1.55916855 -0.01542247 0.70557406 - GZ11 / ANGSTROM 0.44958000 0.45056197 0.46593011 -0.00004379 0.84191732 - GX12 / ANGSTROM -2.15199000 -2.21481871 -2.23386200 0.01442422 1.06566628 - GY12 / ANGSTROM 1.12841000 1.13327319 1.12623464 -0.00025041 1.15607392 - GZ12 / ANGSTROM 0.44513000 0.46158032 0.48234991 -0.00523917 1.33204451 - GX13 / ANGSTROM -1.36167000 -1.35845258 -1.35633633 0.00010156 1.64218968 - GY13 / ANGSTROM 0.82832000 0.86031708 0.89847887 -0.00407586 2.10034769 - GZ13 / ANGSTROM -0.65825000 -0.61294047 -0.59152039 -0.00092915 2.14176566 - GX14 / ANGSTROM -1.47652000 -1.51617967 -1.56050578 0.00563809 2.18577340 - GY14 / ANGSTROM -2.60111000 -2.61312829 -2.57495730 -0.00207712 2.35703134 - GZ14 / ANGSTROM 0.39232000 0.40020388 0.43068672 0.00247999 3.11004391 - GX15 / ANGSTROM 2.60948000 2.59979845 2.58794834 0.00375056 3.25811577 - GY15 / ANGSTROM -1.01173000 -1.02968303 -1.04444384 -0.00085947 3.69325102 - GZ15 / ANGSTROM 0.80284000 0.78418410 0.76035074 0.00077011 3.88301458 - GX16 / ANGSTROM 0.15708000 0.17957588 0.18889065 0.00048087 4.21385886 - GY16 / ANGSTROM 2.88266000 2.87978948 2.90970765 0.00087345 4.46236380 - GZ16 / ANGSTROM -1.05823000 -1.06082106 -1.01784289 -0.00161325 4.79933283 - GX17 / ANGSTROM 3.80777000 3.84366647 3.86288352 0.00101100 5.01010233 - GY17 / ANGSTROM 1.09126000 1.07432926 1.04664300 0.00030342 5.13641538 - GZ17 / ANGSTROM 0.32364000 0.32281001 0.28085346 0.00071711 5.60211143 - GX18 / ANGSTROM 2.59044000 2.63085006 2.65793332 0.00046989 5.63866556 - GY18 / ANGSTROM 3.04081000 3.03895674 3.03163679 0.00058997 6.30883600 - GZ18 / ANGSTROM -0.61405000 -0.63049184 -0.64814827 0.00005379 6.57173934 - GX19 / ANGSTROM -3.81640000 -3.85517528 -3.82998381 -0.00010736 7.07597437 - GY19 / ANGSTROM 0.02049000 0.02771442 0.00253163 0.00035118 7.14842123 - GZ19 / ANGSTROM -0.30287000 -0.33645065 -0.37733817 0.00079424 7.26364655 - GX20 / ANGSTROM -4.22480000 -4.29054297 -4.31827581 -0.00173053 7.41486883 - GY20 / ANGSTROM 1.24591000 1.23754554 1.18507133 0.00058200 7.56665911 - GZ20 / ANGSTROM 0.91440000 0.91213979 0.88045399 0.00212744 8.54854066 - GX21 / ANGSTROM -3.81296000 -3.87515808 -3.87044837 -0.00004397 8.60566488 - GY21 / ANGSTROM 1.76576000 1.74691094 1.72388720 -0.00001984 9.07466962 - GZ21 / ANGSTROM -0.73332000 -0.74960073 -0.76743263 0.00187153 11.19615848 - Convergence: 0.00000000 (line search) 0.34999603 0.02087483 (total) + E(KS-SCF000) / Hartree -648.48666314 -648.49387588 0.00000000 + GX1 / ANGSTROM 2.05639000 2.08185814 2.08751462 -0.00852598 -0.00000000 + GY1 / ANGSTROM -0.16543000 -0.16189526 -0.16442215 -0.00169484 -0.00000000 + GZ1 / ANGSTROM 0.39727000 0.38669852 0.37117474 0.00018130 0.00000000 + GX2 / ANGSTROM 0.68890000 0.72556593 0.73827114 0.00337923 0.00000000 + GY2 / ANGSTROM 2.02854000 2.03794322 2.05865797 -0.00102450 0.00000000 + GZ2 / ANGSTROM -0.64816000 -0.64853059 -0.63093587 -0.00126719 0.00000000 + GX3 / ANGSTROM 2.74071000 2.77854288 2.79406318 -0.00042915 0.01098150 + GY3 / ANGSTROM 1.02327000 1.01767146 1.00516752 0.00538688 0.02237247 + GZ3 / ANGSTROM 0.12533000 0.12011445 0.09689022 -0.00247362 0.03377541 + GX4 / ANGSTROM 2.05734000 2.09829364 2.11780346 -0.00047171 0.04087777 + GY4 / ANGSTROM 2.11782000 2.11888898 2.11867553 -0.00189442 0.04652498 + GZ4 / ANGSTROM -0.40016000 -0.40825634 -0.41700933 0.00251225 0.05136850 + GX5 / ANGSTROM -3.59396000 -3.65365187 -3.65733059 -0.00253940 0.06936991 + GY5 / ANGSTROM 1.03209000 1.03171548 1.00389299 0.00122119 0.07515654 + GZ5 / ANGSTROM 0.04589000 0.04844216 0.03069850 0.00018532 0.09325055 + GX6 / ANGSTROM 0.67738000 0.69932274 0.69904089 0.00508419 0.09913925 + GY6 / ANGSTROM -0.27507000 -0.26425176 -0.25037907 0.00716502 0.17915432 + GZ6 / ANGSTROM 0.15097000 0.14993197 0.15395738 -0.00203567 0.19680303 + GX7 / ANGSTROM 0.00274000 0.02872692 0.03589901 -0.00802742 0.19836557 + GY7 / ANGSTROM 0.84234000 0.86557377 0.89047341 -0.00397185 0.21803000 + GZ7 / ANGSTROM -0.35887000 -0.34886677 -0.33598773 0.00784173 0.26774314 + GX8 / ANGSTROM 0.63293000 0.69472365 0.70084243 -0.00841521 0.27154526 + GY8 / ANGSTROM -2.54526000 -2.53742876 -2.52379378 0.00851861 0.30902941 + GZ8 / ANGSTROM 0.93360000 0.93113289 0.93611110 -0.00424835 0.32638644 + GX9 / ANGSTROM -1.76452000 -1.80405456 -1.83303274 -0.00346431 0.33908914 + GY9 / ANGSTROM 1.43252000 1.42260724 1.39184533 0.00087289 0.34364864 + GZ9 / ANGSTROM 1.56571000 1.58083119 1.61223629 -0.00061796 0.37740303 + GX10 / ANGSTROM -1.24894000 -1.24968070 -1.26744942 0.01399357 0.42286149 + GY10 / ANGSTROM -1.68411000 -1.69830829 -1.66614304 0.00558273 0.45220166 + GZ10 / ANGSTROM 0.12975000 0.14989126 0.18697351 -0.00106680 0.50966978 + GX11 / ANGSTROM 0.05278000 0.07850313 0.07684445 -0.01451156 0.58035089 + GY11 / ANGSTROM -1.58881000 -1.57864198 -1.55828796 -0.01550388 0.70691036 + GZ11 / ANGSTROM 0.44958000 0.45056946 0.46591401 0.00000597 0.84295225 + GX12 / ANGSTROM -2.15199000 -2.21481888 -2.23345374 0.01441991 1.06696124 + GY12 / ANGSTROM 1.12841000 1.13315859 1.12587370 -0.00020590 1.15803652 + GZ12 / ANGSTROM 0.44513000 0.46156396 0.48222693 -0.00509860 1.33371164 + GX13 / ANGSTROM -1.36167000 -1.35835514 -1.35600936 0.00001067 1.64411352 + GY13 / ANGSTROM 0.82832000 0.86046454 0.89858577 -0.00412528 2.10499921 + GZ13 / ANGSTROM -0.65825000 -0.61272517 -0.59140906 -0.00113152 2.14483690 + GX14 / ANGSTROM -1.47652000 -1.51575524 -1.56064574 0.00563383 2.18798237 + GY14 / ANGSTROM -2.60111000 -2.61246140 -2.57362778 -0.00219747 2.36007574 + GZ14 / ANGSTROM 0.39232000 0.40039393 0.43089112 0.00251950 3.11260349 + GX15 / ANGSTROM 2.60948000 2.59918048 2.58700010 0.00382415 3.26080526 + GY15 / ANGSTROM -1.01173000 -1.02958516 -1.04417510 -0.00094542 3.69626307 + GZ15 / ANGSTROM 0.80284000 0.78390430 0.76009609 0.00080581 3.88635369 + GX16 / ANGSTROM 0.15708000 0.17981303 0.18911789 0.00043485 4.21709426 + GY16 / ANGSTROM 2.88266000 2.87965348 2.90940949 0.00094888 4.46578011 + GZ16 / ANGSTROM -1.05823000 -1.06028457 -1.01744198 -0.00163997 4.80315460 + GX17 / ANGSTROM 3.80777000 3.84316321 3.86204455 0.00112220 5.01853952 + GY17 / ANGSTROM 1.09126000 1.07387069 1.04622930 0.00029766 5.14243320 + GZ17 / ANGSTROM 0.32364000 0.32251301 0.28044656 0.00074556 5.60657259 + GX18 / ANGSTROM 2.59044000 2.63074480 2.65750502 0.00054006 5.64334241 + GY18 / ANGSTROM 3.04081000 3.03826386 3.03097800 0.00066849 6.31389675 + GZ18 / ANGSTROM -0.61405000 -0.63052585 -0.64792322 0.00003007 6.57698053 + GX19 / ANGSTROM -3.81640000 -3.85472132 -3.82884078 -0.00015115 7.09062739 + GY19 / ANGSTROM 0.02049000 0.02773582 0.00230875 0.00024833 7.15362307 + GZ19 / ANGSTROM -0.30287000 -0.33662193 -0.37746029 0.00075230 7.26950966 + GX20 / ANGSTROM -4.22480000 -4.29030023 -4.31730415 -0.00181752 7.42091036 + GY20 / ANGSTROM 1.24591000 1.23709309 1.18418960 0.00060342 7.57960640 + GZ20 / ANGSTROM 0.91440000 0.91179310 0.88019884 0.00220403 8.55364317 + GX21 / ANGSTROM -3.81296000 -3.87492064 -3.86970021 -0.00008924 8.61056520 + GY21 / ANGSTROM 1.76576000 1.74661241 1.72322149 0.00004945 9.09527185 + GZ21 / ANGSTROM -0.73332000 -0.74944896 -0.76712783 0.00179582 11.22135448 + Convergence: 0.00000000 (line search) 0.35053612 0.02083355 (total) Geometry written to block 3 of record 700 @@ -813,62 +813,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.945894667 -0.311042285 0.701652604 - 2 C 6.00 1.395241733 3.890589547 -1.192739274 - 3 C 6.00 5.281095077 1.899896999 0.183384553 - 4 C 6.00 4.002728568 4.004385718 -0.788255745 - 5 C 6.00 -6.912883554 1.898102348 0.058098149 - 6 C 6.00 1.321468406 -0.473901297 0.290889086 - 7 C 6.00 0.067834818 1.682427155 -0.635183907 - 8 O 8.00 1.325302939 -4.771077545 1.769342117 - 9 O 8.00 -3.464547201 2.631286781 3.047253872 - 10 O 8.00 -2.395028594 -3.150544713 0.352904977 - 11 C 6.00 0.145749694 -2.946401551 0.880480296 - 12 C 6.00 -4.221387402 2.128275038 0.911509230 - 13 O 8.00 -2.563104210 1.697878993 -1.117811541 - 14 H 1.00 -2.948928544 -4.865964090 0.813879953 - 15 H 1.00 4.890513602 -1.973712814 1.436854664 - 16 H 1.00 0.356951598 5.498550584 -1.923444303 - 17 H 1.00 7.299791938 1.977868631 0.530736114 - 18 H 1.00 5.022766053 5.728963268 -1.224822717 - 19 H 1.00 -7.237620496 0.004784093 -0.713065794 - 20 H 1.00 -8.160358650 2.239460263 1.663816921 - 21 H 1.00 -7.314087428 3.257674692 -1.450237497 + 1 C 6.00 3.944830922 -0.310712830 0.701418606 + 2 C 6.00 1.395130257 3.890299765 -1.192295993 + 3 C 6.00 5.280014203 1.899491333 0.183095989 + 4 C 6.00 4.002068537 4.003716519 -0.788033432 + 5 C 6.00 -6.911353187 1.897082825 0.058011751 + 6 C 6.00 1.320995828 -0.473147865 0.290937291 + 7 C 6.00 0.067839294 1.682750878 -0.634924784 + 8 O 8.00 1.324400252 -4.769279056 1.768993600 + 9 O 8.00 -3.463929872 2.630206495 3.046685038 + 10 O 8.00 -2.395132281 -3.148554038 0.353328732 + 11 C 6.00 0.145214967 -2.944737473 0.880449885 + 12 C 6.00 -4.220615893 2.127592949 0.911276836 + 13 O 8.00 -2.562486316 1.698081015 -1.117601148 + 14 H 1.00 -2.949193035 -4.863451663 0.814266214 + 15 H 1.00 4.888721691 -1.973204980 1.436373449 + 16 H 1.00 0.357381016 5.497987140 -1.922686689 + 17 H 1.00 7.298206514 1.977086856 0.529967185 + 18 H 1.00 5.021956677 5.727718336 -1.224397441 + 19 H 1.00 -7.235460475 0.004362897 -0.713296569 + 20 H 1.00 -8.158522476 2.237794033 1.663334741 + 21 H 1.00 -7.312673604 3.256416680 -1.449661499 Bond lengths in Bohr (Angstrom) - 1- 3 2.634314792 1- 6 2.661364861 1-15 2.048731386 2- 4 2.641125534 2- 7 2.636068712 - ( 1.394019349) ( 1.408333629) ( 1.084141957) ( 1.397623439) ( 1.394947484) + 1- 3 2.633699901 1- 6 2.660712433 1-15 2.048162239 2- 4 2.640533804 2- 7 2.635457466 + ( 1.393693963) ( 1.407988379) ( 1.083840777) ( 1.397310309) ( 1.394624026) - 2-16 2.048783771 3- 4 2.647107585 3-17 2.049846262 4-18 2.050666945 5-12 2.832921015 - ( 1.084169678) ( 1.400789004) ( 1.084731924) ( 1.085166211) ( 1.499117236) + 2-16 2.048182793 3- 4 2.646507343 3-17 2.049253741 4-18 2.050065275 5-12 2.832183505 + ( 1.083851654) ( 1.400471369) ( 1.084418375) ( 1.084847820) ( 1.498726963) - 5-19 2.069976309 5-20 2.061807972 5-21 2.069898048 6- 7 2.660631646 6-11 2.800569548 - ( 1.095384286) ( 1.091061788) ( 1.095342872) ( 1.407945628) ( 1.481997577) + 5-19 2.069384155 5-20 2.061207720 5-21 2.069281333 6- 7 2.659985201 6-11 2.799775155 + ( 1.095070932) ( 1.090744149) ( 1.095016521) ( 1.407603544) ( 1.481577203) - 7-13 2.674884738 8-11 2.347522882 9-12 2.321041379 10-11 2.602991443 10-14 1.860636106 - ( 1.415488040) ( 1.242255607) ( 1.228242199) ( 1.377443747) ( 0.984606222) + 7-13 2.674289495 8-11 2.347113090 9-12 2.320595247 10-11 2.602453082 10-14 1.860193685 + ( 1.415173051) ( 1.242038754) ( 1.228006116) ( 1.377158858) ( 0.984372102) - 12-13 2.655802457 - ( 1.405390132) + 12-13 2.655225051 + ( 1.405084582) Bond angles - 1- 3- 4 119.64895504 1- 3-17 119.85019925 1- 6- 7 117.95420453 1- 6-11 115.81835236 + 1- 3- 4 119.64734444 1- 3-17 119.85065550 1- 6- 7 117.95661758 1- 6-11 115.81994821 - 2- 4- 3 119.91658852 2- 4-18 119.65083707 2- 7- 6 121.01432911 2- 7-13 116.89012624 + 2- 4- 3 119.91829560 2- 4-18 119.64957385 2- 7- 6 121.01370644 2- 7-13 116.89622986 - 3- 1- 6 121.38648670 3- 1-15 121.20057355 3- 4-18 120.43227531 4- 2- 7 120.05570445 + 3- 1- 6 121.38629489 3- 1-15 121.20942764 3- 4-18 120.43183508 4- 2- 7 120.05427209 - 4- 2-16 121.40835555 4- 3-17 120.50071849 5-12- 9 127.20047449 5-12-13 110.47971477 + 4- 2-16 121.40626684 4- 3-17 120.50187177 5-12- 9 127.20363502 5-12-13 110.48230407 - 6- 1-15 117.41293463 6- 7-13 122.06769054 6-11- 8 123.71031189 6-11-10 115.87123672 + 6- 1-15 117.40427169 6- 7-13 122.06207513 6-11- 8 123.70800421 6-11-10 115.87584407 - 7- 2-16 118.53388097 7- 6-11 126.22702967 7-13-12 118.50336585 8-11-10 120.41379543 + 7- 2-16 118.53741754 7- 6-11 126.22301338 7-13-12 118.50445764 8-11-10 120.41149457 - 9-12-13 122.31848091 11-10-14 108.22020509 12- 5-19 109.60854228 12- 5-20 109.07306529 + 9-12-13 122.31273399 11-10-14 108.22525745 12- 5-19 109.60486898 12- 5-20 109.07191190 - 12- 5-21 110.50590826 19- 5-20 110.28262217 19- 5-21 107.39104885 20- 5-21 109.96742666 + 12- 5-21 110.50555914 19- 5-20 110.28601179 19- 5-21 107.39092168 20- 5-21 109.96936873 BASIS DATA @@ -1202,18 +1202,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 776.04786603 + NUCLEAR REPULSION ENERGY 776.24406246 Eigenvalues of metric - 1 0.550E-03 0.184E-02 0.313E-02 0.447E-02 0.554E-02 0.622E-02 0.736E-02 0.903E-02 + 1 0.548E-03 0.183E-02 0.312E-02 0.446E-02 0.553E-02 0.620E-02 0.735E-02 0.902E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.625 MB (compressed) written to integral file ( 31.7%) + 110.625 MB (compressed) written to integral file ( 31.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -1221,17 +1221,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43476318. AND WROTE 27102046. INTEGRALS IN 81 RECORDS. CPU TIME: 0.72 SEC, REAL TIME: 1.68 SEC - SORT2 READ 27102046. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.88 SEC, REAL TIME: 1.39 SEC + SORT1 READ 43477050. AND WROTE 27111651. INTEGRALS IN 81 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 2.69 SEC + SORT2 READ 27111651. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 1.99 SEC FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -1240,10 +1240,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97424 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97454 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -1264,54 +1264,54 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14319249 2137.133382 -0.27522 0.47570 -0.85816 0 start - 2 0.000D+00 0.528D-03 -648.14560431 2137.012836 -0.29138 0.49207 -0.85626 1 diag - 3 0.105D-02 0.965D-04 -648.14554188 2137.182913 -0.26469 0.48806 -0.81033 2 diag - 4 0.266D-03 0.186D-03 -648.14564904 2137.092787 -0.28926 0.48977 -0.85657 3 diag - 5 0.191D-03 0.313D-04 -648.14565203 2137.079819 -0.28344 0.48950 -0.84686 4 diag - 6 0.423D-04 0.119D-04 -648.14565246 2137.079190 -0.28560 0.49002 -0.84735 5 diag - 7 0.159D-04 0.451D-05 -648.14565253 2137.083629 -0.28456 0.48977 -0.84745 6 diag - 8 0.613D-05 0.172D-05 -648.14565254 2137.083578 -0.28484 0.49001 -0.84764 7 orth - 9 0.232D-05 0.659D-06 -648.14565254 2137.083502 -0.28486 0.48983 -0.84764 8 diag - 10 0.862D-06 0.155D-06 -648.14565254 2137.083177 -0.28483 0.48996 -0.84763 0 orth + 1 0.000D+00 0.000D+00 -648.49235923 2137.571080 -0.27513 0.47618 -0.85861 0 start + 2 0.000D+00 0.528D-03 -648.49477515 2137.459602 -0.29109 0.49226 -0.85643 1 diag + 3 0.105D-02 0.958D-04 -648.49471553 2137.620456 -0.26552 0.48911 -0.81173 2 diag + 4 0.264D-03 0.183D-03 -648.49481946 2137.533979 -0.28905 0.49009 -0.85701 3 diag + 5 0.189D-03 0.312D-04 -648.49482243 2137.522646 -0.28341 0.48993 -0.84728 4 diag + 6 0.422D-04 0.119D-04 -648.49482287 2137.521924 -0.28553 0.49043 -0.84783 5 diag + 7 0.159D-04 0.448D-05 -648.49482293 2137.526104 -0.28450 0.49019 -0.84792 6 diag + 8 0.607D-05 0.171D-05 -648.49482294 2137.526012 -0.28479 0.49043 -0.84812 7 orth + 9 0.233D-05 0.665D-06 -648.49482294 2137.525986 -0.28481 0.49025 -0.84811 8 diag + 10 0.863D-06 0.152D-06 -648.49482294 2137.525650 -0.28478 0.49038 -0.84810 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.145652539758 - Nuclear energy 776.04786603 - One-electron energy -2423.41983443 - Two-electron energy 1068.54158846 - SCF exchange energy -82.21408624 Factor= 0.2000 - Density functional -69.31527260 B88=-82.66908499 DIRAC=-74.57600718 LYP= -3.26275587 VWN5= -6.23483462 - Virial quotient -1.00517608 - !RKS STATE 1.1 Dipole moment -0.28483355 0.48995873 -0.84762848 - Dipole moment /Debye -0.72392725 1.24526932 -2.15431560 + !RKS STATE 1.1 Energy -648.494822943483 + Nuclear energy 776.24406246 + One-electron energy -2423.83247858 + Two-electron energy 1068.76282492 + SCF exchange energy -82.22019147 Factor= 0.2000 + Density functional -69.66923175 B88=-82.67476910 DIRAC=-74.58165067 LYP= -3.26299472 VWN3= -8.07284328 + Virial quotient -1.00567093 + !RKS STATE 1.1 Dipole moment -0.28478177 0.49037674 -0.84810498 + Dipole moment /Debye -0.72379566 1.24633172 -2.15552665 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198084 -19.195672 -19.148498 -19.146543 -10.337415 -10.333670 -10.271141 -10.221994 -10.210336 -10.206049 + -19.201716 -19.199297 -19.152074 -19.150125 -10.341146 -10.337396 -10.274806 -10.225602 -10.213945 -10.209657 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204907 -10.202232 -10.196402 -1.119203 -1.111174 -1.034870 -1.025408 -0.878628 -0.788188 -0.781443 + -10.208512 -10.205833 -10.199956 -1.122920 -1.114880 -1.038516 -1.029052 -0.882279 -0.791814 -0.785066 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.748017 -0.678597 -0.643652 -0.609055 -0.587335 -0.529188 -0.505132 -0.495476 -0.482175 -0.469925 + -0.751617 -0.682218 -0.647267 -0.612652 -0.590956 -0.532774 -0.508715 -0.499052 -0.485756 -0.473487 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467491 -0.456803 -0.450175 -0.446838 -0.415419 -0.404910 -0.399572 -0.390658 -0.379875 -0.366904 + -0.471043 -0.460371 -0.453757 -0.450385 -0.418949 -0.408451 -0.403112 -0.394197 -0.383398 -0.370422 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360224 -0.319753 -0.307324 -0.284080 -0.281002 -0.270117 -0.259822 -0.060681 -0.015183 + -0.363755 -0.323293 -0.310844 -0.287587 -0.284502 -0.273600 -0.263301 -0.064084 -0.018544 - HOMO 47.1 -0.259822 = -7.0701eV - LUMO 48.1 -0.060681 = -1.6512eV - LUMO-HOMO 0.199141 = 5.4189eV + HOMO 47.1 -0.263301 = -7.1648eV + LUMO 48.1 -0.064084 = -1.7438eV + LUMO-HOMO 0.199216 = 5.4209eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 103.88 500 610 700 900 950 970 1000 129 960 1100 + 1 20 103.93 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -1320,42 +1320,42 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS INT - CPU TIMES * 152.83 24.57 25.88 22.35 8.49 - REAL TIME * 212.70 SEC + CPU TIMES * 260.21 42.83 45.46 39.44 14.47 + REAL TIME * 285.66 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 152.7 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 260.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14565254 - C 2.0880775271 -0.1645964882 0.3712985669 - C 0.7383301261 2.0588113179 -0.6311704399 - C 2.7946351533 1.0053821914 0.0970429262 - C 2.1181527319 2.1190296578 -0.4171269753 - C -3.6581404255 1.0044325028 0.0307442165 - C 0.6992909631 -0.2507777654 0.1539318747 - C 0.0358966398 0.8903021064 -0.3361248468 - O 0.7013201103 -2.5247454991 0.9362955233 - O -1.8333594184 1.3924169951 1.6125372992 - O -1.2673945468 -1.6671964580 0.1867492706 - C 0.0771274160 -1.5591685493 0.4659301054 - C -2.2338620034 1.1262346443 0.4823499101 - O -1.3563363321 0.8984788667 -0.5915203913 - H -1.5605057762 -2.5749572961 0.4306867219 - H 2.5879483387 -1.0444438385 0.7603507408 - H 0.1888906501 2.9097076517 -1.0178428877 - H 3.8628835242 1.0466430017 0.2808534554 - H 2.6579333215 3.0316367929 -0.6481482670 - H -3.8299838137 0.0025316331 -0.3773381665 - H -4.3182758147 1.1850713316 0.8804539944 - H -3.8704483713 1.7238872013 -0.7674326308 + KS-SCF000/6-31G ENERGY=-648.49482294 + C 2.0875146171 -0.1644221481 0.3711747404 + C 0.7382711357 2.0586579717 -0.6309358660 + C 2.7940631794 1.0051675220 0.0968902247 + C 2.1178034585 2.1186755334 -0.4170093321 + C -3.6573305899 1.0038929943 0.0306984962 + C 0.6990408852 -0.2503790665 0.1539573835 + C 0.0358990084 0.8904734130 -0.3359877253 + O 0.7008424288 -2.5237937798 0.9361110958 + O -1.8330327420 1.3918453324 1.6122362851 + O -1.2674494158 -1.6661430381 0.1869735123 + C 0.0768444510 -1.5582879569 0.4659140126 + C -2.2334537388 1.1258736986 0.4822269326 + O -1.3560093569 0.8985857722 -0.5914090563 + H -1.5606457390 -2.5736277771 0.4308911228 + H 2.5870000999 -1.0441751044 0.7600960928 + H 0.1891178884 2.9094094897 -1.0174419760 + H 3.8620445537 1.0462293042 0.2804465556 + H 2.6575050182 3.0309780030 -0.6479232203 + H -3.8288407802 0.0023087457 -0.3774602878 + H -4.3173041536 1.1841896008 0.8801988357 + H -3.8697002082 1.7232214900 -0.7671278262 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -1374,29 +1374,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.001258902 -0.000269596 0.000221599 - 2 0.000005955 -0.000247090 -0.000408817 - 3 0.000310086 0.000809628 -0.000018830 - 4 0.000264217 -0.000010601 0.000626354 - 5 -0.000885478 0.000359238 0.000196711 - 6 0.001524847 0.001152844 -0.000260528 - 7 0.000883610 0.000378138 0.000973196 - 8 0.001611537 -0.001447432 0.001169659 - 9 0.001573584 0.000905098 0.001662098 - 10 0.001408310 0.001390129 -0.001252516 - 11 -0.003530036 0.000467060 -0.001446790 - 12 0.000089546 0.000571575 -0.001791091 - 13 -0.001121074 -0.001981844 -0.000133590 - 14 -0.000063270 -0.001564843 0.000458871 - 15 -0.000066221 -0.000383462 0.000085703 - 16 -0.000331973 0.000151990 -0.000219345 - 17 0.000122350 -0.000092642 0.000377673 - 18 -0.000037625 -0.000006952 -0.000336545 - 19 -0.000571778 -0.000313846 -0.000563408 - 20 0.000237952 0.000087746 0.000838159 - 21 -0.000165639 0.000044862 -0.000178563 - - Nuclear force contribution to virial = 0.024163844 + 1 -0.001257438 -0.000255813 0.000201943 + 2 0.000003350 -0.000242376 -0.000410681 + 3 0.000307819 0.000811426 -0.000022268 + 4 0.000265128 -0.000008020 0.000627707 + 5 -0.000917932 0.000362405 0.000183641 + 6 0.001540515 0.001155059 -0.000259320 + 7 0.000933540 0.000378273 0.000983302 + 8 0.001612919 -0.001442383 0.001167164 + 9 0.001563459 0.000899323 0.001628182 + 10 0.001369788 0.001401471 -0.001272846 + 11 -0.003497906 0.000461374 -0.001436366 + 12 0.000084684 0.000595882 -0.001700659 + 13 -0.001128692 -0.002006911 -0.000177251 + 14 -0.000065217 -0.001582100 0.000464028 + 15 -0.000075390 -0.000386550 0.000105839 + 16 -0.000322265 0.000147125 -0.000217479 + 17 0.000120744 -0.000094232 0.000372763 + 18 -0.000041754 -0.000010996 -0.000333212 + 19 -0.000574771 -0.000316416 -0.000567833 + 20 0.000244237 0.000089279 0.000841587 + 21 -0.000164818 0.000044182 -0.000178241 + + Nuclear force contribution to virial = 0.024526218 Reading points 1 to 3 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -1407,71 +1407,71 @@ Optimization point 3 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14470436 -648.14565254 0.00000000 - GX1 / ANGSTROM 2.08220292 2.08807753 2.09542282 -0.00237898 -0.00000000 - GY1 / ANGSTROM -0.16195653 -0.16459649 -0.16774717 -0.00050946 -0.00000000 - GZ1 / ANGSTROM 0.38683239 0.37129857 0.34940986 0.00041876 0.00000000 - GX2 / ANGSTROM 0.72556694 0.73833013 0.75809802 0.00001125 0.00000000 - GY2 / ANGSTROM 2.03806058 2.05881132 2.08340848 -0.00046693 0.00000000 - GZ2 / ANGSTROM -0.64880432 -0.63117044 -0.61139742 -0.00077255 0.00000000 - GX3 / ANGSTROM 2.77885675 2.79463515 2.81476430 0.00058598 0.01094481 - GY3 / ANGSTROM 1.01793051 1.00538219 0.98988882 0.00152997 0.02232215 - GZ3 / ANGSTROM 0.12025801 0.09704293 0.06292887 -0.00003558 0.03420317 - GX4 / ANGSTROM 2.09844765 2.11815273 2.14342473 0.00049930 0.04077226 - GY4 / ANGSTROM 2.11926778 2.11902966 2.12130482 -0.00002003 0.04606583 - GZ4 / ANGSTROM -0.40828294 -0.41712698 -0.42254841 0.00118364 0.05248716 - GX5 / ANGSTROM -3.65391918 -3.65814043 -3.65620942 -0.00167331 0.06777686 - GY5 / ANGSTROM 1.03192778 1.00443250 0.95855170 0.00067886 0.07370973 - GZ5 / ANGSTROM 0.04854356 0.03074422 0.01013821 0.00037173 0.09121169 - GX6 / ANGSTROM 0.69945762 0.69929096 0.69869360 0.00288154 0.10486741 - GY6 / ANGSTROM -0.26458524 -0.25077777 -0.23196824 0.00217856 0.17705870 - GZ6 / ANGSTROM 0.14992466 0.15393187 0.15968466 -0.00049233 0.19591389 - GX7 / ANGSTROM 0.02878554 0.03589664 0.04536601 0.00166978 0.20347390 - GY7 / ANGSTROM 0.86541962 0.89030211 0.92058569 0.00071458 0.22141701 - GZ7 / ANGSTROM -0.34903546 -0.33612485 -0.32152728 0.00183907 0.26781628 - GX8 / ANGSTROM 0.69457316 0.70132011 0.67283036 0.00304536 0.27162438 - GY8 / ANGSTROM -2.53819343 -2.52474550 -2.50748078 -0.00273525 0.30756897 - GZ8 / ANGSTROM 0.93127903 0.93629552 0.94187467 0.00221033 0.32023563 - GX9 / ANGSTROM -1.80382951 -1.83335942 -1.87263240 0.00297364 0.33507183 - GY9 / ANGSTROM 1.42284829 1.39241700 1.33519052 0.00171039 0.33817972 - GZ9 / ANGSTROM 1.58094159 1.61253730 1.64918811 0.00314091 0.36339793 - GX10 / ANGSTROM -1.24993414 -1.26739455 -1.29958850 0.00266132 0.41857115 - GY10 / ANGSTROM -1.69884567 -1.66719646 -1.60105736 0.00262696 0.44375688 - GZ10 / ANGSTROM 0.14968815 0.18674927 0.23653934 -0.00236691 0.50702681 - GX11 / ANGSTROM 0.07840869 0.07712742 0.06011485 -0.00667080 0.57561991 - GY11 / ANGSTROM -1.57921901 -1.55916855 -1.52600936 0.00088262 0.70869665 - GZ11 / ANGSTROM 0.45056197 0.46593011 0.48690344 -0.00273404 0.83966169 - GX12 / ANGSTROM -2.21481871 -2.23386200 -2.24863186 0.00016922 1.05786039 - GY12 / ANGSTROM 1.13327319 1.12623464 1.10559322 0.00108012 1.15371078 - GZ12 / ANGSTROM 0.46158032 0.48234991 0.50246636 -0.00338467 1.30758610 - GX13 / ANGSTROM -1.35845258 -1.35633633 -1.34824504 -0.00211852 1.63252817 - GY13 / ANGSTROM 0.86031708 0.89847887 0.94753062 -0.00374514 2.09597082 - GZ13 / ANGSTROM -0.61294047 -0.59152039 -0.57180800 -0.00025245 2.12699528 - GX14 / ANGSTROM -1.51617967 -1.56050578 -1.62281738 -0.00011956 2.17878114 - GY14 / ANGSTROM -2.61312829 -2.57495730 -2.49757373 -0.00295712 2.33884791 - GZ14 / ANGSTROM 0.40020388 0.43068672 0.48073090 0.00086714 3.08531244 - GX15 / ANGSTROM 2.59979845 2.58794834 2.58523156 -0.00012514 3.23948377 - GY15 / ANGSTROM -1.02968303 -1.04444384 -1.05700624 -0.00072464 3.68975747 - GZ15 / ANGSTROM 0.78418410 0.76035074 0.72740307 0.00016195 3.84076290 - GX16 / ANGSTROM 0.17957588 0.18889065 0.21175835 -0.00062734 4.15429878 - GY16 / ANGSTROM 2.87978948 2.90970765 2.94647565 0.00028722 4.46993499 - GZ16 / ANGSTROM -1.06082106 -1.01784289 -0.97472127 -0.00041450 4.78338100 - GX17 / ANGSTROM 3.84366647 3.86288352 3.88926764 0.00023121 4.96297155 - GY17 / ANGSTROM 1.07432926 1.04664300 1.01095648 -0.00017507 5.10234446 - GZ17 / ANGSTROM 0.32281001 0.28085346 0.21351160 0.00071370 5.58470339 - GX18 / ANGSTROM 2.63085006 2.65793332 2.69185191 -0.00007110 5.62299147 - GY18 / ANGSTROM 3.03895674 3.03163679 3.02962649 -0.00001314 6.28721221 - GZ18 / ANGSTROM -0.63049184 -0.64814827 -0.64940493 -0.00063598 6.52924858 - GX19 / ANGSTROM -3.85517528 -3.82998381 -3.78284533 -0.00108050 7.01630716 - GY19 / ANGSTROM 0.02771442 0.00253163 -0.04066360 -0.00059308 7.12253188 - GZ19 / ANGSTROM -0.33645065 -0.37733817 -0.42379097 -0.00106469 7.24739790 - GX20 / ANGSTROM -4.29054297 -4.31827581 -4.35269803 0.00044966 7.39458908 - GY20 / ANGSTROM 1.23754554 1.18507133 1.10164715 0.00016582 7.41551807 - GZ20 / ANGSTROM 0.91213979 0.88045399 0.83884994 0.00158389 8.44106083 - GX21 / ANGSTROM -3.87515808 -3.87044837 -3.86097618 -0.00031301 8.57553456 - GY21 / ANGSTROM 1.74691094 1.72388720 1.68742683 0.00008478 8.96387000 - GZ21 / ANGSTROM -0.74960073 -0.76743263 -0.78191075 -0.00033744 11.09919954 - Convergence: 0.00000000 (line search) 0.50795500 0.00746121 (total) + E(KS-SCF000) / Hartree -648.49387588 -648.49482294 0.00000000 + GX1 / ANGSTROM 2.08185814 2.08751462 2.09477392 -0.00237621 -0.00000000 + GY1 / ANGSTROM -0.16189526 -0.16442215 -0.16760414 -0.00048342 -0.00000000 + GZ1 / ANGSTROM 0.38669852 0.37117474 0.34900582 0.00038162 -0.00000000 + GX2 / ANGSTROM 0.72556593 0.73827114 0.75819200 0.00000633 -0.00000000 + GY2 / ANGSTROM 2.03794322 2.05865797 2.08350822 -0.00045803 0.00000000 + GZ2 / ANGSTROM -0.64853059 -0.63093587 -0.61102971 -0.00077608 0.00000000 + GX3 / ANGSTROM 2.77854288 2.79406318 2.81420027 0.00058169 0.01096534 + GY3 / ANGSTROM 1.01767146 1.00516752 0.98955780 0.00153337 0.02234622 + GZ3 / ANGSTROM 0.12011445 0.09689022 0.06262152 -0.00004208 0.03424267 + GX4 / ANGSTROM 2.09829364 2.11780346 2.14322853 0.00050102 0.04081868 + GY4 / ANGSTROM 2.11888898 2.11867553 2.12095820 -0.00001516 0.04616976 + GZ4 / ANGSTROM -0.40825634 -0.41700933 -0.42246349 0.00118619 0.05256668 + GX5 / ANGSTROM -3.65365187 -3.65733059 -3.65506487 -0.00173464 0.06791767 + GY5 / ANGSTROM 1.03171548 1.00389299 0.95737984 0.00068485 0.07383276 + GZ5 / ANGSTROM 0.04844216 0.03069850 0.00995467 0.00034703 0.09133968 + GX6 / ANGSTROM 0.69932274 0.69904089 0.69831620 0.00291115 0.10497263 + GY6 / ANGSTROM -0.26425176 -0.25037907 -0.23132821 0.00218275 0.17743622 + GZ6 / ANGSTROM 0.14993197 0.15395738 0.15971428 -0.00049004 0.19635497 + GX7 / ANGSTROM 0.02872692 0.03589901 0.04544296 0.00176414 0.20389154 + GY7 / ANGSTROM 0.86557377 0.89047341 0.92111365 0.00071483 0.22178551 + GZ7 / ANGSTROM -0.34886677 -0.33598773 -0.32132293 0.00185817 0.26847644 + GX8 / ANGSTROM 0.69472365 0.70084243 0.67185405 0.00304797 0.27227518 + GY8 / ANGSTROM -2.53742876 -2.52379378 -2.50625077 -0.00272571 0.30826318 + GZ8 / ANGSTROM 0.93113289 0.93611110 0.94166850 0.00220562 0.32092603 + GX9 / ANGSTROM -1.80405456 -1.83303274 -1.87227586 0.00295451 0.33580327 + GY9 / ANGSTROM 1.42260724 1.39184533 1.33393424 0.00169947 0.33889405 + GZ9 / ANGSTROM 1.58083119 1.61223629 1.64909354 0.00307682 0.36410216 + GX10 / ANGSTROM -1.24968070 -1.26744942 -1.30010354 0.00258852 0.41948598 + GY10 / ANGSTROM -1.69830829 -1.66614304 -1.59909824 0.00264840 0.44467379 + GZ10 / ANGSTROM 0.14989126 0.18697351 0.23735672 -0.00240533 0.50807272 + GX11 / ANGSTROM 0.07850313 0.07684445 0.05948112 -0.00661008 0.57669972 + GY11 / ANGSTROM -1.57864198 -1.55828796 -1.52464190 0.00087187 0.71057681 + GZ11 / ANGSTROM 0.45056946 0.46591401 0.48706655 -0.00271434 0.84116823 + GX12 / ANGSTROM -2.21481888 -2.23345374 -2.24812211 0.00016003 1.05981376 + GY12 / ANGSTROM 1.13315859 1.12587370 1.10495063 0.00112605 1.15647341 + GZ12 / ANGSTROM 0.46156396 0.48222693 0.50242337 -0.00321378 1.30990389 + GX13 / ANGSTROM -1.35835514 -1.35600936 -1.34774475 -0.00213292 1.63530007 + GY13 / ANGSTROM 0.86046454 0.89858577 0.94821839 -0.00379251 2.10213805 + GZ13 / ANGSTROM -0.61272517 -0.59140906 -0.57161555 -0.00033496 2.13155847 + GX14 / ANGSTROM -1.51575524 -1.56064574 -1.62386507 -0.00012324 2.18191736 + GY14 / ANGSTROM -2.61246140 -2.57362778 -2.49513589 -0.00298974 2.34316547 + GZ14 / ANGSTROM 0.40039393 0.43089112 0.48155618 0.00087689 3.08894315 + GX15 / ANGSTROM 2.59918048 2.58700010 2.58409800 -0.00014247 3.24336065 + GY15 / ANGSTROM -1.02958516 -1.04417510 -1.05692195 -0.00073047 3.69399145 + GZ15 / ANGSTROM 0.78390430 0.76009609 0.72647637 0.00020001 3.84557483 + GX16 / ANGSTROM 0.17981303 0.18911789 0.21214656 -0.00060899 4.15863599 + GY16 / ANGSTROM 2.87965348 2.90940949 2.94648115 0.00027803 4.47510097 + GZ16 / ANGSTROM -1.06028457 -1.01744198 -0.97399755 -0.00041097 4.78896140 + GX17 / ANGSTROM 3.84316321 3.86204455 3.88839586 0.00022817 4.97536259 + GY17 / ANGSTROM 1.07387069 1.04622930 1.01029923 -0.00017807 5.11000642 + GZ17 / ANGSTROM 0.32251301 0.28044656 0.21294072 0.00070442 5.59120898 + GX18 / ANGSTROM 2.63074480 2.65750502 2.69166761 -0.00007890 5.62957683 + GY18 / ANGSTROM 3.03826386 3.03097800 3.02886748 -0.00002078 6.29451617 + GZ18 / ANGSTROM -0.63052585 -0.64792322 -0.64924557 -0.00062968 6.53691570 + GX19 / ANGSTROM -3.85472132 -3.82884078 -3.78085376 -0.00108616 7.03683376 + GY19 / ANGSTROM 0.02773582 0.00230875 -0.04145486 -0.00059794 7.13018054 + GZ19 / ANGSTROM -0.33662193 -0.37746029 -0.42430067 -0.00107305 7.25569446 + GX20 / ANGSTROM -4.29030023 -4.31730415 -4.35165206 0.00046154 7.40342192 + GY20 / ANGSTROM 1.23709309 1.18418960 1.09968840 0.00016871 7.43476166 + GZ20 / ANGSTROM 0.91179310 0.88019884 0.83827688 0.00159037 8.44755967 + GX21 / ANGSTROM -3.87492064 -3.86970021 -3.85993506 -0.00031146 8.58228581 + GY21 / ANGSTROM 1.74661241 1.72322149 1.68615874 0.00008349 8.99202732 + GZ21 / ANGSTROM -0.74944896 -0.76712783 -0.78165964 -0.00033683 11.13465728 + Convergence: 0.00000000 (line search) 0.51340042 0.00743849 (total) Geometry written to block 4 of record 700 @@ -1493,62 +1493,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.959775255 -0.316996209 0.660288945 - 2 C 6.00 1.432597644 3.937071447 -1.155373691 - 3 C 6.00 5.319133653 1.870618773 0.118918329 - 4 C 6.00 4.050485724 4.008685151 -0.798500770 - 5 C 6.00 -6.909234490 1.811400204 0.019158432 - 6 C 6.00 1.320339550 -0.438356445 0.301760272 - 7 C 6.00 0.085729330 1.739654834 -0.607598494 - 8 O 8.00 1.271465118 -4.738451961 1.779885170 - 9 O 8.00 -3.538762379 2.523144422 3.116513866 - 10 O 8.00 -2.455866353 -3.025559926 0.446994572 - 11 C 6.00 0.113600607 -2.883739760 0.920114161 - 12 C 6.00 -4.249298391 2.089268395 0.949523814 - 13 O 8.00 -2.547813891 1.790573381 -1.080560516 - 14 H 1.00 -3.066680407 -4.719730336 0.908449746 - 15 H 1.00 4.885379643 -1.997452318 1.374592596 - 16 H 1.00 0.400165294 5.568032039 -1.841956264 - 17 H 1.00 7.349650686 1.910430870 0.403478441 - 18 H 1.00 5.086862888 5.725164345 -1.227197470 - 19 H 1.00 -7.148541672 -0.076843077 -0.800848871 - 20 H 1.00 -8.225407216 2.081811405 1.585196659 - 21 H 1.00 -7.296187575 3.188774581 -1.477597168 + 1 C 6.00 3.958549019 -0.316725923 0.659525427 + 2 C 6.00 1.432775235 3.937259926 -1.154678808 + 3 C 6.00 5.318067784 1.869993224 0.118337514 + 4 C 6.00 4.050114961 4.008030135 -0.798340297 + 5 C 6.00 -6.907071592 1.809185705 0.018811596 + 6 C 6.00 1.319626370 -0.437146958 0.301816257 + 7 C 6.00 0.085874756 1.740652529 -0.607212334 + 8 O 8.00 1.269620156 -4.736127563 1.779495563 + 9 O 8.00 -3.538088618 2.520770382 3.116335151 + 10 O 8.00 -2.456839633 -3.021857738 0.448539201 + 11 C 6.00 0.112403019 -2.881155634 0.920422394 + 12 C 6.00 -4.248335095 2.088054074 0.949442568 + 13 O 8.00 -2.546868480 1.791873071 -1.080196851 + 14 H 1.00 -3.068660257 -4.715123493 0.910009290 + 15 H 1.00 4.883237517 -1.997293019 1.372841371 + 16 H 1.00 0.400898906 5.568042424 -1.840588625 + 17 H 1.00 7.348003261 1.909188850 0.402399651 + 18 H 1.00 5.086514621 5.723730021 -1.226896325 + 19 H 1.00 -7.144778143 -0.078338335 -0.801812073 + 20 H 1.00 -8.223430614 2.078109905 1.584113732 + 21 H 1.00 -7.294220158 3.186378230 -1.477122643 Bond lengths in Bohr (Angstrom) - 1- 3 2.631842834 1- 6 2.666438066 1-15 2.047170224 2- 4 2.643071093 2- 7 2.634910187 - ( 1.392711246) ( 1.411018254) ( 1.083315825) ( 1.398652984) ( 1.394334419) + 1- 3 2.631143527 1- 6 2.665777527 1-15 2.046502924 2- 4 2.642433121 2- 7 2.634187635 + ( 1.392341188) ( 1.410668711) ( 1.082962706) ( 1.398315384) ( 1.393952061) - 2-16 2.048742209 3- 4 2.649991171 3-17 2.050745933 4-18 2.050404670 5-12 2.831616239 - ( 1.084147684) ( 1.402314932) ( 1.085208009) ( 1.085027421) ( 1.498426779) + 2-16 2.048094868 3- 4 2.649378116 3-17 2.050089177 4-18 2.049734281 5-12 2.830675067 + ( 1.083805126) ( 1.401990517) ( 1.084860469) ( 1.084672666) ( 1.497928732) - 5-19 2.072472579 5-20 2.063470037 5-21 2.070548282 6- 7 2.663630773 6-11 2.796154496 - ( 1.096705255) ( 1.091941315) ( 1.095686961) ( 1.409532698) ( 1.479661232) + 5-19 2.071877075 5-20 2.062835930 5-21 2.069870168 6- 7 2.662946983 6-11 2.795217377 + ( 1.096390128) ( 1.091605760) ( 1.095328119) ( 1.409170852) ( 1.479165330) - 7-13 2.676160621 8-11 2.349428391 9-12 2.321412440 10-11 2.616508277 10-14 1.859098724 - ( 1.416163208) ( 1.243263958) ( 1.228438556) ( 1.384596547) ( 0.983792674) + 7-13 2.675383120 8-11 2.349059188 9-12 2.321016357 10-11 2.616004326 10-14 1.858609168 + ( 1.415751772) ( 1.243068585) ( 1.228228958) ( 1.384329868) ( 0.983533612) - 12-13 2.665616364 - ( 1.410583428) + 12-13 2.664985553 + ( 1.410249617) Bond angles - 1- 3- 4 119.64209159 1- 3-17 119.93408531 1- 6- 7 117.87219737 1- 6-11 115.92981534 + 1- 3- 4 119.64121485 1- 3-17 119.93470644 1- 6- 7 117.87204454 1- 6-11 115.93420537 - 2- 4- 3 119.93775226 2- 4-18 119.67543016 2- 7- 6 121.06199621 2- 7-13 116.77025976 + 2- 4- 3 119.93953049 2- 4-18 119.67289112 2- 7- 6 121.06533306 2- 7-13 116.77310252 - 3- 1- 6 121.42937564 3- 1-15 121.36953547 3- 4-18 120.38632446 4- 2- 7 120.05418337 + 3- 1- 6 121.42890533 3- 1-15 121.37985696 3- 4-18 120.38709011 4- 2- 7 120.05071877 - 4- 2-16 121.52111379 4- 3-17 120.42361470 5-12- 9 127.77552791 5-12-13 109.77843878 + 4- 2-16 121.52531002 4- 3-17 120.42386835 5-12- 9 127.78654402 5-12-13 109.77554700 - 6- 1-15 117.20108885 6- 7-13 122.14196902 6-11- 8 123.96153274 6-11-10 115.54544390 + 6- 1-15 117.19123723 6- 7-13 122.13568261 6-11- 8 123.96045450 6-11-10 115.54854153 - 7- 2-16 118.42296614 7- 6-11 126.19752244 7-13-12 119.71457955 8-11-10 120.48749100 + 7- 2-16 118.42224958 7- 6-11 126.19327737 7-13-12 119.71996292 8-11-10 120.48546302 - 9-12-13 122.44507873 11-10-14 109.09637407 12- 5-19 109.13999095 12- 5-20 109.69142202 + 9-12-13 122.43696827 11-10-14 109.11778251 12- 5-19 109.13098316 12- 5-20 109.69756013 - 12- 5-21 110.35198663 19- 5-20 110.24472919 19- 5-21 107.36693185 20- 5-21 110.01335767 + 12- 5-21 110.34893176 19- 5-20 110.24904722 19- 5-21 107.36382255 20- 5-21 110.01776070 BASIS DATA @@ -1882,12 +1882,12 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 776.23439724 + NUCLEAR REPULSION ENERGY 776.47246282 Eigenvalues of metric - 1 0.553E-03 0.184E-02 0.313E-02 0.448E-02 0.556E-02 0.622E-02 0.741E-02 0.907E-02 + 1 0.552E-03 0.183E-02 0.312E-02 0.447E-02 0.554E-02 0.621E-02 0.740E-02 0.906E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 @@ -1901,17 +1901,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43474452. AND WROTE 27118201. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.78 SEC - SORT2 READ 27118201. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.90 SEC, REAL TIME: 1.48 SEC + SORT1 READ 43474644. AND WROTE 27129539. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.51 SEC + SORT2 READ 27129539. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 1.98 SEC FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -1920,10 +1920,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98046 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97870 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -1944,55 +1944,55 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14124810 2137.544500 -0.24834 0.47184 -0.87711 0 start - 2 0.000D+00 0.742D-03 -648.14611062 2137.433713 -0.27531 0.49759 -0.86929 1 diag - 3 0.140D-02 0.106D-03 -648.14607283 2137.585511 -0.24023 0.47617 -0.82452 2 diag - 4 0.316D-03 0.183D-03 -648.14618020 2137.499906 -0.26793 0.48845 -0.87291 3 diag - 5 0.200D-03 0.354D-04 -648.14618376 2137.488124 -0.26431 0.49137 -0.86114 4 diag - 6 0.494D-04 0.151D-04 -648.14618452 2137.490002 -0.26532 0.48916 -0.86171 5 diag - 7 0.220D-04 0.531D-05 -648.14618462 2137.495256 -0.26428 0.48925 -0.86207 6 diag - 8 0.757D-05 0.176D-05 -648.14618463 2137.494559 -0.26474 0.48966 -0.86238 7 orth - 9 0.268D-05 0.963D-06 -648.14618464 2137.494481 -0.26466 0.48935 -0.86230 8 diag - 10 0.115D-05 0.181D-06 -648.14618464 2137.494332 -0.26465 0.48944 -0.86230 9 diag - 11 0.346D-06 0.739D-07 -648.14618464 2137.494374 -0.26464 0.48938 -0.86226 0 orth + 1 0.000D+00 0.000D+00 -648.49030884 2138.069705 -0.24822 0.47197 -0.87796 0 start + 2 0.000D+00 0.750D-03 -648.49527593 2137.961541 -0.27511 0.49797 -0.86981 1 diag + 3 0.142D-02 0.107D-03 -648.49524016 2138.110401 -0.24043 0.47661 -0.82562 2 diag + 4 0.317D-03 0.182D-03 -648.49534654 2138.026111 -0.26774 0.48877 -0.87371 3 diag + 5 0.200D-03 0.359D-04 -648.49535017 2138.014919 -0.26418 0.49175 -0.86177 4 diag + 6 0.499D-04 0.153D-04 -648.49535096 2138.016712 -0.26517 0.48950 -0.86240 5 diag + 7 0.222D-04 0.533D-05 -648.49535106 2138.021893 -0.26412 0.48960 -0.86275 6 diag + 8 0.760D-05 0.178D-05 -648.49535107 2138.021170 -0.26458 0.49000 -0.86307 7 orth + 9 0.271D-05 0.975D-06 -648.49535108 2138.021117 -0.26450 0.48970 -0.86299 8 diag + 10 0.116D-05 0.182D-06 -648.49535108 2138.020967 -0.26450 0.48979 -0.86298 9 diag + 11 0.350D-06 0.748D-07 -648.49535108 2138.021008 -0.26449 0.48972 -0.86295 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146184635538 - Nuclear energy 776.23439724 - One-electron energy -2423.82041944 - Two-electron energy 1068.74718723 - SCF exchange energy -82.20304830 Factor= 0.2000 - Density functional -69.30734967 B88=-82.65968241 DIRAC=-74.56635591 LYP= -3.26239755 VWN5= -6.23435706 - Virial quotient -1.00525182 - !RKS STATE 1.1 Dipole moment -0.26464132 0.48937536 -0.86226454 - Dipole moment /Debye -0.67260708 1.24378662 -2.19151431 + !RKS STATE 1.1 Energy -648.495351075672 + Nuclear energy 776.47246282 + One-electron energy -2424.31678810 + Two-electron energy 1069.01050410 + SCF exchange energy -82.20947134 Factor= 0.2000 + Density functional -69.66152990 B88=-82.66561967 DIRAC=-74.57228678 LYP= -3.26265961 VWN3= -8.07235006 + Virial quotient -1.00574502 + !RKS STATE 1.1 Dipole moment -0.26448500 0.48972170 -0.86295069 + Dipole moment /Debye -0.67220979 1.24466687 -2.19325822 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.197466 -19.194252 -19.148876 -19.147405 -10.338026 -10.333971 -10.271693 -10.222431 -10.210887 -10.206548 + -19.201095 -19.197866 -19.152436 -19.150981 -10.341757 -10.337687 -10.275345 -10.226024 -10.214487 -10.210142 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204998 -10.202561 -10.196395 -1.116446 -1.108055 -1.034143 -1.024938 -0.878401 -0.788118 -0.781694 + -10.208584 -10.206146 -10.199931 -1.120156 -1.111755 -1.037783 -1.028575 -0.882063 -0.791755 -0.785341 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747967 -0.679082 -0.642883 -0.609127 -0.587271 -0.529157 -0.505302 -0.494816 -0.481740 -0.469240 + -0.751577 -0.682726 -0.646504 -0.612742 -0.590908 -0.532753 -0.508901 -0.498394 -0.485332 -0.472809 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.466967 -0.456242 -0.449111 -0.446757 -0.415200 -0.405016 -0.399101 -0.390152 -0.379108 -0.366550 + -0.470517 -0.459802 -0.452686 -0.450309 -0.418733 -0.408556 -0.402630 -0.393689 -0.382636 -0.370053 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360202 -0.320126 -0.307352 -0.284474 -0.281522 -0.270073 -0.258995 -0.061730 -0.015705 + -0.363726 -0.323673 -0.310873 -0.287975 -0.285014 -0.273552 -0.262464 -0.065139 -0.019060 - HOMO 47.1 -0.258995 = -7.0476eV - LUMO 48.1 -0.061730 = -1.6798eV - LUMO-HOMO 0.197264 = 5.3678eV + HOMO 47.1 -0.262464 = -7.1420eV + LUMO 48.1 -0.065139 = -1.7725eV + LUMO-HOMO 0.197325 = 5.3695eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 103.95 500 610 700 900 950 970 1000 129 960 1100 + 1 20 103.99 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -2001,43 +2001,43 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS INT - CPU TIMES * 213.43 25.83 24.57 25.88 22.35 8.49 - REAL TIME * 280.37 SEC + CPU TIMES * 363.66 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 396.21 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 213.3 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 363.5 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14618464 - C 2.0954228179 -0.1677471689 0.3494098610 - C 0.7580980226 2.0834084801 -0.6113974250 - C 2.8147643008 0.9898888215 0.0629288695 - C 2.1434247304 2.1213048198 -0.4225484089 - C -3.6562094238 0.9585517044 0.0101382055 - C 0.6986935981 -0.2319682402 0.1596846586 - C 0.0453660075 0.9205856896 -0.3215272754 - O 0.6728303623 -2.5074807835 0.9418746667 - O -1.8726323991 1.3351905229 1.6491881093 - O -1.2995885025 -1.6010573574 0.2365393398 - C 0.0601148519 -1.5260093576 0.4869034438 - C -2.2486318627 1.1055932182 0.5024663617 - O -1.3482450438 0.9475306242 -0.5718079978 - H -1.6228173786 -2.4975737265 0.4807309011 - H 2.5852315642 -1.0570062429 0.7274030736 - H 0.2117583534 2.9464756542 -0.9747212750 - H 3.8892676370 1.0109564758 0.2135115952 - H 2.6918519054 3.0296264893 -0.6494049322 - H -3.7828453305 -0.0406636048 -0.4237909702 - H -4.3526980333 1.1016471490 0.8388499440 - H -3.8609761774 1.6874268328 -0.7819107454 + KS-SCF000/6-31G ENERGY=-648.49535108 + C 2.0947739216 -0.1676041398 0.3490058248 + C 0.7581919999 2.0835082190 -0.6110297091 + C 2.8142002674 0.9895577953 0.0626215156 + C 2.1432285313 2.1209582002 -0.4224634899 + C -3.6550648676 0.9573798421 0.0099546680 + C 0.6983161996 -0.2313282070 0.1597142845 + C 0.0454429635 0.9211136473 -0.3213229284 + O 0.6718540509 -2.5062507652 0.9416684957 + O -1.8722758599 1.3339342354 1.6490935374 + O -1.3001035400 -1.5990982435 0.2373567223 + C 0.0594811158 -1.5246418973 0.4870665534 + C -2.2481221084 1.1049506269 0.5024233681 + O -1.3477447537 0.9482183906 -0.5716155546 + H -1.6238650704 -2.4951358901 0.4815561765 + H 2.5840980001 -1.0569219451 0.7264763653 + H 0.2121465642 2.9464811496 -0.9739975514 + H 3.8883958575 1.0102992271 0.2129407242 + H 2.6916676106 3.0288674774 -0.6492455728 + H -3.7808537564 -0.0414548613 -0.4243006748 + H -4.3516520609 1.0996883995 0.8382768832 + H -3.8599350649 1.6861587388 -0.7816596378 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -2056,29 +2056,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.001540045 0.000595446 0.000440919 - 2 -0.001291372 -0.000595966 -0.000287467 - 3 0.000279578 -0.000761522 0.000465664 - 4 0.000821674 0.000805703 0.000457450 - 5 -0.000120083 0.000574727 0.000368874 - 6 -0.000211743 -0.000766771 0.000119570 - 7 0.003629012 0.001150240 -0.001361791 - 8 0.003119735 -0.003632017 0.001917191 - 9 0.002085840 0.001144743 0.003804594 - 10 -0.002168426 0.000499847 -0.001315361 - 11 0.000124482 0.004164654 -0.001159559 - 12 -0.003177151 0.000695005 -0.001716598 - 13 -0.001383695 -0.002070858 -0.001120097 - 14 -0.001694200 -0.001061376 -0.000154283 - 15 -0.000689298 0.000026359 0.000039099 - 16 -0.000390040 0.000202297 0.000107706 - 17 0.000525542 -0.000167238 -0.000102232 - 18 -0.000080113 -0.000009850 -0.000068084 - 19 -0.000228491 -0.001109679 -0.000921008 - 20 -0.000740450 0.000031467 0.000909628 - 21 0.000049154 0.000284789 -0.000424216 - - Nuclear force contribution to virial = 0.072045608 + 1 0.001574971 0.000617468 0.000436437 + 2 -0.001319272 -0.000599081 -0.000277803 + 3 0.000272336 -0.000784208 0.000476064 + 4 0.000821795 0.000803971 0.000446711 + 5 -0.000116991 0.000587736 0.000362919 + 6 -0.000223689 -0.000788297 0.000137374 + 7 0.003692386 0.001171844 -0.001375332 + 8 0.003139178 -0.003658447 0.001924424 + 9 0.002099099 0.001142619 0.003809366 + 10 -0.002220152 0.000488561 -0.001328833 + 11 0.000173810 0.004241402 -0.001157098 + 12 -0.003240943 0.000706886 -0.001687505 + 13 -0.001361824 -0.002084718 -0.001149866 + 14 -0.001714172 -0.001060367 -0.000150166 + 15 -0.000715992 0.000054670 0.000007568 + 16 -0.000379793 0.000180197 0.000122634 + 17 0.000495944 -0.000169213 -0.000095823 + 18 -0.000092939 -0.000037642 -0.000064846 + 19 -0.000215419 -0.001111890 -0.000929498 + 20 -0.000731228 0.000030215 0.000903958 + 21 0.000062896 0.000268295 -0.000410686 + + Nuclear force contribution to virial = 0.071297284 Reading points 1 to 4 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -2089,71 +2089,71 @@ Optimization point 4 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14565254 -648.14618464 0.00000000 - GX1 / ANGSTROM 2.08807753 2.09542282 2.09200704 0.00291026 -0.00000000 - GY1 / ANGSTROM -0.16459649 -0.16774717 -0.16988754 0.00112523 -0.00000000 - GZ1 / ANGSTROM 0.37129857 0.34940986 0.33835966 0.00083322 -0.00000000 - GX2 / ANGSTROM 0.73833013 0.75809802 0.76720063 -0.00244034 -0.00000000 - GY2 / ANGSTROM 2.05881132 2.08340848 2.09674481 -0.00112621 -0.00000000 - GZ2 / ANGSTROM -0.63117044 -0.61139742 -0.60215966 -0.00054323 0.00000000 - GX3 / ANGSTROM 2.79463515 2.81476430 2.81848589 0.00052833 0.01135135 - GY3 / ANGSTROM 1.00538219 0.98988882 0.98218606 -0.00143907 0.02506520 - GZ3 / ANGSTROM 0.09704293 0.06292887 0.04936081 0.00087998 0.03403416 - GX4 / ANGSTROM 2.11815273 2.14342473 2.15372084 0.00155274 0.04281387 - GY4 / ANGSTROM 2.11902966 2.12130482 2.12123706 0.00152256 0.04787303 - GZ4 / ANGSTROM -0.41712698 -0.42254841 -0.42637708 0.00086445 0.05820621 - GX5 / ANGSTROM -3.65814043 -3.65620942 -3.65238308 -0.00022692 0.06857855 - GY5 / ANGSTROM 1.00443250 0.95855170 0.93908806 0.00108608 0.07576868 - GZ5 / ANGSTROM 0.03074422 0.01013821 -0.00111318 0.00069707 0.09236193 - GX6 / ANGSTROM 0.69929096 0.69869360 0.69277093 -0.00040014 0.11036073 - GY6 / ANGSTROM -0.25077777 -0.23196824 -0.22092625 -0.00144899 0.17674426 - GZ6 / ANGSTROM 0.15393187 0.15968466 0.16191887 0.00022595 0.19828353 - GX7 / ANGSTROM 0.03589664 0.04536601 0.04628473 0.00685784 0.21297676 - GY7 / ANGSTROM 0.89030211 0.92058569 0.93768425 0.00217364 0.24998441 - GZ7 / ANGSTROM -0.33612485 -0.32152728 -0.31509091 -0.00257341 0.26568440 - GX8 / ANGSTROM 0.70132011 0.67283036 0.65880969 0.00589545 0.27046932 - GY8 / ANGSTROM -2.52474550 -2.50748078 -2.49518603 -0.00686352 0.30617692 - GZ8 / ANGSTROM 0.93629552 0.94187467 0.94483220 0.00362297 0.31811617 - GX9 / ANGSTROM -1.83335942 -1.87263240 -1.88861696 0.00394167 0.33624997 - GY9 / ANGSTROM 1.39241700 1.33519052 1.29611059 0.00216325 0.34441207 - GZ9 / ANGSTROM 1.61253730 1.64918811 1.66130089 0.00718964 0.35912580 - GX10 / ANGSTROM -1.26739455 -1.29958850 -1.31266544 -0.00409773 0.41904362 - GY10 / ANGSTROM -1.66719646 -1.60105736 -1.57640686 0.00094457 0.45004136 - GZ10 / ANGSTROM 0.18674927 0.23653934 0.26264753 -0.00248567 0.51145324 - GX11 / ANGSTROM 0.07712742 0.06011485 0.05038944 0.00023524 0.57005922 - GY11 / ANGSTROM -1.55916855 -1.52600936 -1.51010789 0.00787006 0.71115898 - GZ11 / ANGSTROM 0.46593011 0.48690344 0.49739706 -0.00219125 0.84299368 - GX12 / ANGSTROM -2.23386200 -2.24863186 -2.25224943 -0.00600395 1.05966542 - GY12 / ANGSTROM 1.12623464 1.10559322 1.09393900 0.00131337 1.14928302 - GZ12 / ANGSTROM 0.48234991 0.50246636 0.50712234 -0.00324390 1.29511727 - GX13 / ANGSTROM -1.35633633 -1.34824504 -1.34427050 -0.00261480 1.63008568 - GY13 / ANGSTROM 0.89847887 0.94753062 0.98050471 -0.00391336 2.08298542 - GZ13 / ANGSTROM -0.59152039 -0.57180800 -0.56707232 -0.00211668 2.12006441 - GX14 / ANGSTROM -1.56050578 -1.62281738 -1.63644931 -0.00320157 2.17291345 - GY14 / ANGSTROM -2.57495730 -2.49757373 -2.47024468 -0.00200571 2.33554724 - GZ14 / ANGSTROM 0.43068672 0.48073090 0.51073888 -0.00029155 3.06723729 - GX15 / ANGSTROM 2.58794834 2.58523156 2.57958695 -0.00130258 3.22353994 - GY15 / ANGSTROM -1.04444384 -1.05700624 -1.06350742 0.00004981 3.69055531 - GZ15 / ANGSTROM 0.76035074 0.72740307 0.70878286 0.00007389 3.82851198 - GX16 / ANGSTROM 0.18889065 0.21175835 0.22602355 -0.00073707 4.11668775 - GY16 / ANGSTROM 2.90970765 2.94647565 2.96739187 0.00038229 4.46751083 - GZ16 / ANGSTROM -1.01784289 -0.97472127 -0.95424431 0.00020353 4.77825693 - GX17 / ANGSTROM 3.86288352 3.88926764 3.89425754 0.00099313 4.93143542 - GY17 / ANGSTROM 1.04664300 1.01095648 0.99390458 -0.00031603 5.08332690 - GZ17 / ANGSTROM 0.28085346 0.21351160 0.19065348 -0.00019319 5.56892037 - GX18 / ANGSTROM 2.65793332 2.69185191 2.70924818 -0.00015139 5.60239809 - GY18 / ANGSTROM 3.03163679 3.02962649 3.02485867 -0.00001861 6.27486635 - GZ18 / ANGSTROM -0.64814827 -0.64940493 -0.65481259 -0.00012866 6.50695714 - GX19 / ANGSTROM -3.82998381 -3.78284533 -3.76245390 -0.00043178 6.98798049 - GY19 / ANGSTROM 0.00253163 -0.04066360 -0.05662174 -0.00209699 7.09481611 - GZ19 / ANGSTROM -0.37733817 -0.42379097 -0.44506690 -0.00174045 7.22551413 - GX20 / ANGSTROM -4.31827581 -4.35269803 -4.35884899 -0.00139925 7.31795741 - GY20 / ANGSTROM 1.18507133 1.10164715 1.06337098 0.00005946 7.38265830 - GZ20 / ANGSTROM 0.88045399 0.83884994 0.82150745 0.00171895 8.41023420 - GX21 / ANGSTROM -3.87044837 -3.86097618 -3.85866782 0.00009289 8.58095529 - GY21 / ANGSTROM 1.72388720 1.68742683 1.67454774 0.00053817 8.87531650 - GZ21 / ANGSTROM -0.76743263 -0.78191075 -0.78616508 -0.00080165 11.02397946 - Convergence: 0.00000000 (line search) 0.23145966 0.01126119 (total) + E(KS-SCF000) / Hartree -648.49482294 -648.49535108 0.00000000 + GX1 / ANGSTROM 2.08751462 2.09477392 2.09127566 0.00297626 -0.00000000 + GY1 / ANGSTROM -0.16442215 -0.16760414 -0.16970962 0.00116685 -0.00000000 + GZ1 / ANGSTROM 0.37117474 0.34900582 0.33828436 0.00082475 -0.00000000 + GX2 / ANGSTROM 0.73827114 0.75819200 0.76711394 -0.00249306 -0.00000000 + GY2 / ANGSTROM 2.05865797 2.08350822 2.09657928 -0.00113210 -0.00000000 + GZ2 / ANGSTROM -0.63093587 -0.61102971 -0.60201913 -0.00052497 -0.00000000 + GX3 / ANGSTROM 2.79406318 2.81420027 2.81774969 0.00051464 0.01138441 + GY3 / ANGSTROM 1.00516752 0.98955780 0.98196614 -0.00148194 0.02509844 + GZ3 / ANGSTROM 0.09689022 0.06262152 0.04928808 0.00089963 0.03408174 + GX4 / ANGSTROM 2.11780346 2.14322853 2.15328094 0.00155297 0.04288320 + GY4 / ANGSTROM 2.11867553 2.12095820 2.12088338 0.00151929 0.04797976 + GZ4 / ANGSTROM -0.41700933 -0.42246349 -0.42619746 0.00084416 0.05829784 + GX5 / ANGSTROM -3.65733059 -3.65506487 -3.65125954 -0.00022108 0.06872968 + GY5 / ANGSTROM 1.00389299 0.95737984 0.93839237 0.00111066 0.07590376 + GZ5 / ANGSTROM 0.03069850 0.00995467 -0.00109532 0.00068582 0.09250023 + GX6 / ANGSTROM 0.69904089 0.69831620 0.69238776 -0.00042271 0.11047419 + GY6 / ANGSTROM -0.25037907 -0.23132821 -0.22047072 -0.00148967 0.17714766 + GZ6 / ANGSTROM 0.15395738 0.15971428 0.16193233 0.00025960 0.19879808 + GX7 / ANGSTROM 0.03589901 0.04544296 0.04623444 0.00697760 0.21352210 + GY7 / ANGSTROM 0.89047341 0.92111365 0.93791130 0.00221446 0.25046194 + GZ7 / ANGSTROM -0.33598773 -0.32132293 -0.31501522 -0.00259900 0.26640210 + GX8 / ANGSTROM 0.70084243 0.67185405 0.65811912 0.00593219 0.27119115 + GY8 / ANGSTROM -2.52379378 -2.50625077 -2.49414189 -0.00691346 0.30694671 + GZ8 / ANGSTROM 0.93611110 0.94166850 0.94461520 0.00363663 0.31883267 + GX9 / ANGSTROM -1.83303274 -1.87227586 -1.88789934 0.00396672 0.33703227 + GY9 / ANGSTROM 1.39184533 1.33393424 1.29533505 0.00215924 0.34524298 + GZ9 / ANGSTROM 1.61223629 1.64909354 1.66084185 0.00719866 0.35981756 + GX10 / ANGSTROM -1.26744942 -1.30010354 -1.31279279 -0.00419548 0.42004117 + GY10 / ANGSTROM -1.66614304 -1.59909824 -1.57509865 0.00092325 0.45104929 + GZ10 / ANGSTROM 0.18697351 0.23735672 0.26298507 -0.00251113 0.51261165 + GX11 / ANGSTROM 0.07684445 0.05948112 0.04994130 0.00032845 0.57122362 + GY11 / ANGSTROM -1.55828796 -1.52464190 -1.50909186 0.00801509 0.71327547 + GZ11 / ANGSTROM 0.46591401 0.48706655 0.49738655 -0.00218660 0.84461112 + GX12 / ANGSTROM -2.23345374 -2.24812211 -2.25159183 -0.00612450 1.06190187 + GY12 / ANGSTROM 1.12587370 1.10495063 1.09348815 0.00133582 1.15235967 + GZ12 / ANGSTROM 0.48222693 0.50242337 0.50685745 -0.00318892 1.29754813 + GX13 / ANGSTROM -1.35600936 -1.34774475 -1.34386798 -0.00257347 1.63314161 + GY13 / ANGSTROM 0.89858577 0.94821839 0.98077878 -0.00393955 2.08952326 + GZ13 / ANGSTROM -0.59140906 -0.57161555 -0.56703153 -0.00217293 2.12504721 + GX14 / ANGSTROM -1.56064574 -1.62386507 -1.63681482 -0.00323931 2.17645069 + GY14 / ANGSTROM -2.57362778 -2.49513589 -2.46860183 -0.00200380 2.34045111 + GZ14 / ANGSTROM 0.43089112 0.48155618 0.51090862 -0.00028377 3.07116876 + GX15 / ANGSTROM 2.58700010 2.58409800 2.57846472 -0.00135303 3.22774111 + GY15 / ANGSTROM -1.04417510 -1.05692195 -1.06323982 0.00010331 3.69529207 + GZ15 / ANGSTROM 0.76009609 0.72647637 0.70851178 0.00001430 3.83358957 + GX16 / ANGSTROM 0.18911789 0.21214656 0.22621666 -0.00071771 4.12100405 + GY16 / ANGSTROM 2.90940949 2.94648115 2.96700287 0.00034052 4.47308069 + GZ16 / ANGSTROM -1.01744198 -0.97399755 -0.95407803 0.00023175 4.78438643 + GX17 / ANGSTROM 3.86204455 3.88839586 3.89320760 0.00093720 4.94532661 + GY17 / ANGSTROM 1.04622930 1.01029923 0.99349769 -0.00031977 5.09157067 + GZ17 / ANGSTROM 0.28044656 0.21294072 0.19034220 -0.00018108 5.57615848 + GX18 / ANGSTROM 2.65750502 2.69166761 2.70868731 -0.00017563 5.60948333 + GY18 / ANGSTROM 3.03097800 3.02886748 3.02422278 -0.00007113 6.28297636 + GZ18 / ANGSTROM -0.64792322 -0.64924557 -0.65444845 -0.00012254 6.51535346 + GX19 / ANGSTROM -3.82884078 -3.78085376 -3.76100367 -0.00040708 7.01065075 + GY19 / ANGSTROM 0.00230875 -0.04145486 -0.05693637 -0.00210117 7.10375908 + GZ19 / ANGSTROM -0.37746029 -0.42430067 -0.44511841 -0.00175650 7.23532154 + GX20 / ANGSTROM -4.31730415 -4.35165206 -4.35749617 -0.00138182 7.33717952 + GY20 / ANGSTROM 1.18418960 1.09968840 1.06221402 0.00005710 7.39291863 + GZ20 / ANGSTROM 0.88019884 0.83827688 0.82131736 0.00170823 8.41669252 + GX21 / ANGSTROM -3.86970021 -3.85993506 -3.85777301 0.00011886 8.58781951 + GY21 / ANGSTROM 1.72322149 1.68615874 1.67369895 0.00050700 8.90526583 + GZ21 / ANGSTROM -0.76712783 -0.78165964 -0.78574731 -0.00077608 11.06292572 + Convergence: 0.00000000 (line search) 0.22661096 0.01137592 (total) Geometry written to block 5 of record 700 @@ -2175,62 +2175,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.953320370 -0.321040931 0.639407088 - 2 C 6.00 1.449799073 3.962273461 -1.137916852 - 3 C 6.00 5.326166437 1.856062660 0.093278416 - 4 C 6.00 4.069942555 4.008557101 -0.805735916 - 5 C 6.00 -6.902003739 1.774619255 -0.002103611 - 6 C 6.00 1.309147330 -0.417490101 0.305982329 - 7 C 6.00 0.087465459 1.771966435 -0.595435528 - 8 O 8.00 1.244969888 -4.715218243 1.785474093 - 9 O 8.00 -3.568968818 2.449294053 3.139403709 - 10 O 8.00 -2.480578175 -2.978977228 0.496331908 - 11 C 6.00 0.095222249 -2.853690333 0.939944225 - 12 C 6.00 -4.256134595 2.067245119 0.958322329 - 13 O 8.00 -2.540303084 1.852885375 -1.071611375 - 14 H 1.00 -3.092441022 -4.668085918 0.965156610 - 15 H 1.00 4.874712868 -2.009737755 1.339405501 - 16 H 1.00 0.427122607 5.607557960 -1.803260402 - 17 H 1.00 7.359080245 1.878207457 0.360282859 - 18 H 1.00 5.119737082 5.716154469 -1.237416470 - 19 H 1.00 -7.110007459 -0.106999578 -0.841054550 - 20 H 1.00 -8.237030837 2.009479932 1.552424090 - 21 H 1.00 -7.291825418 3.164436627 -1.485636693 + 1 C 6.00 3.951938264 -0.320704710 0.639264800 + 2 C 6.00 1.449635251 3.961960655 -1.137651274 + 3 C 6.00 5.324775216 1.855647080 0.093140976 + 4 C 6.00 4.069111265 4.007888748 -0.805396483 + 5 C 6.00 -6.899880560 1.773304583 -0.002069857 + 6 C 6.00 1.308423238 -0.416629285 0.306007757 + 7 C 6.00 0.087370434 1.772395498 -0.595292495 + 8 O 8.00 1.243664892 -4.713245108 1.785064036 + 9 O 8.00 -3.567612722 2.447828485 3.138536244 + 10 O 8.00 -2.480818833 -2.976505078 0.496969753 + 11 C 6.00 0.094375383 -2.851770317 0.939924357 + 12 C 6.00 -4.254891921 2.066393130 0.957821776 + 13 O 8.00 -2.539542431 1.853403288 -1.071534298 + 14 H 1.00 -3.093131735 -4.664981377 0.965477370 + 15 H 1.00 4.872592154 -2.009232072 1.338893231 + 16 H 1.00 0.427487543 5.606822847 -1.802946193 + 17 H 1.00 7.357096139 1.877438544 0.359694630 + 18 H 1.00 5.118677183 5.714952814 -1.236728331 + 19 H 1.00 -7.107266912 -0.107594154 -0.841151893 + 20 H 1.00 -8.234474375 2.007293596 1.552064882 + 21 H 1.00 -7.290134457 3.162832650 -1.484847228 Bond lengths in Bohr (Angstrom) - 1- 3 2.631110583 1- 6 2.666856872 1-15 2.047109885 2- 4 2.641521950 2- 7 2.635845923 - ( 1.392323755) ( 1.411239876) ( 1.083283895) ( 1.397833213) ( 1.394829589) + 1- 3 2.630482777 1- 6 2.666164563 1-15 2.046511222 2- 4 2.640862969 2- 7 2.635168695 + ( 1.391991534) ( 1.410873522) ( 1.082967097) ( 1.397484495) ( 1.394471215) - 2-16 2.048294481 3- 4 2.649444759 3-17 2.050492700 4-18 2.050440300 5-12 2.829959613 - ( 1.083910756) ( 1.402025783) ( 1.085074004) ( 1.085046275) ( 1.497550129) + 2-16 2.047675486 3- 4 2.648812134 3-17 2.049842446 4-18 2.049805724 5-12 2.829002960 + ( 1.083583199) ( 1.401691012) ( 1.084729905) ( 1.084710472) ( 1.497043891) - 5-19 2.070650539 5-20 2.062525942 5-21 2.069884943 6- 7 2.664353705 6-11 2.794743881 - ( 1.095741073) ( 1.091441722) ( 1.095335937) ( 1.409915258) ( 1.478914767) + 5-19 2.069987397 5-20 2.061850211 5-21 2.069230554 6- 7 2.663670699 6-11 2.793863686 + ( 1.095390153) ( 1.091084140) ( 1.094989649) ( 1.409553826) ( 1.478448987) - 7-13 2.671789443 8-11 2.345661219 9-12 2.318463754 10-11 2.616722476 10-14 1.856680078 - ( 1.413850080) ( 1.241270457) ( 1.226878179) ( 1.384709897) ( 0.982512782) + 7-13 2.670962321 8-11 2.345253899 9-12 2.318051168 10-11 2.615987919 10-14 1.856173130 + ( 1.413412386) ( 1.241054913) ( 1.226659848) ( 1.384321186) ( 0.982244516) - 12-13 2.666581841 - ( 1.411094336) + 12-13 2.665722157 + ( 1.410639411) Bond angles - 1- 3- 4 119.68812876 1- 3-17 119.94769930 1- 6- 7 117.85320434 1- 6-11 115.71091059 + 1- 3- 4 119.68808142 1- 3-17 119.94924350 1- 6- 7 117.85544332 1- 6-11 115.71197814 - 2- 4- 3 119.91697545 2- 4-18 119.73295578 2- 7- 6 121.03068521 2- 7-13 116.51844534 + 2- 4- 3 119.91776617 2- 4-18 119.72873956 2- 7- 6 121.03120986 2- 7-13 116.52138087 - 3- 1- 6 121.42020301 3- 1-15 121.24533167 3- 4-18 120.34940323 4- 2- 7 120.08898430 + 3- 1- 6 121.41803682 3- 1-15 121.25357361 3- 4-18 120.35283916 4- 2- 7 120.08770691 - 4- 2-16 121.46753168 4- 3-17 120.36401017 5-12- 9 127.83686402 5-12-13 109.56867511 + 4- 2-16 121.46911697 4- 3-17 120.36250955 5-12- 9 127.83963904 5-12-13 109.57532467 - 6- 1-15 117.33445156 6- 7-13 122.42256407 6-11- 8 124.10105018 6-11-10 115.52137268 + 6- 1-15 117.32837965 6- 7-13 122.41898451 6-11- 8 124.09919031 6-11-10 115.52499194 - 7- 2-16 118.44221421 7- 6-11 126.43520053 7-13-12 119.97470620 8-11-10 120.37160271 + 7- 2-16 118.44191279 7- 6-11 126.43188983 7-13-12 119.97065612 8-11-10 120.36985610 - 9-12-13 122.59344027 11-10-14 108.97427922 12- 5-19 108.98891729 12- 5-20 109.73120325 + 9-12-13 122.58402316 11-10-14 108.98800532 12- 5-19 108.98659984 12- 5-20 109.73479941 - 12- 5-21 110.48055445 19- 5-20 110.11012152 19- 5-21 107.50817392 20- 5-21 109.98868711 + 12- 5-21 110.48122556 19- 5-20 110.10913061 19- 5-21 107.50629645 20- 5-21 109.98944602 BASIS DATA @@ -2564,18 +2564,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 776.92617404 + NUCLEAR REPULSION ENERGY 777.16407291 Eigenvalues of metric - 1 0.554E-03 0.183E-02 0.311E-02 0.447E-02 0.555E-02 0.619E-02 0.741E-02 0.906E-02 + 1 0.552E-03 0.183E-02 0.310E-02 0.446E-02 0.554E-02 0.618E-02 0.739E-02 0.905E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.625 MB (compressed) written to integral file ( 31.8%) + 110.625 MB (compressed) written to integral file ( 31.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -2583,17 +2583,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43474870. AND WROTE 27149408. INTEGRALS IN 81 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 1.95 SEC - SORT2 READ 27149408. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.60 SEC + SORT1 READ 43475710. AND WROTE 27160329. INTEGRALS IN 81 RECORDS. CPU TIME: 1.22 SEC, REAL TIME: 2.56 SEC + SORT2 READ 27160329. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 1.99 SEC FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -2602,10 +2602,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98354 points in CPU time 1.3 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98042 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -2626,54 +2626,54 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14493156 2138.816493 -0.24496 0.47636 -0.87109 0 start - 2 0.000D+00 0.398D-03 -648.14635254 2138.887832 -0.25300 0.49086 -0.86256 1 diag - 3 0.760D-03 0.475D-04 -648.14636566 2138.815386 -0.25066 0.47675 -0.85930 2 diag - 4 0.132D-03 0.359D-04 -648.14636916 2138.855490 -0.25346 0.48855 -0.86852 3 diag - 5 0.561D-04 0.189D-04 -648.14637017 2138.861947 -0.25088 0.48573 -0.86137 4 diag - 6 0.258D-04 0.953D-05 -648.14637046 2138.853604 -0.25233 0.48513 -0.86342 5 diag - 7 0.100D-04 0.189D-05 -648.14637047 2138.853493 -0.25200 0.48546 -0.86345 6 diag - 8 0.268D-05 0.658D-06 -648.14637047 2138.853027 -0.25212 0.48539 -0.86351 7 orth - 9 0.116D-05 0.416D-06 -648.14637047 2138.853332 -0.25207 0.48536 -0.86350 8 diag - 10 0.545D-06 0.111D-06 -648.14637047 2138.853366 -0.25211 0.48544 -0.86348 0 orth + 1 0.000D+00 0.000D+00 -648.49414565 2139.341461 -0.24522 0.47684 -0.87176 0 start + 2 0.000D+00 0.392D-03 -648.49552321 2139.413904 -0.25285 0.49097 -0.86309 1 diag + 3 0.749D-03 0.468D-04 -648.49553617 2139.338998 -0.25127 0.47708 -0.86095 2 diag + 4 0.130D-03 0.343D-04 -648.49553953 2139.382596 -0.25313 0.48885 -0.86853 3 diag + 5 0.535D-04 0.168D-04 -648.49554031 2139.386144 -0.25102 0.48556 -0.86207 4 diag + 6 0.239D-04 0.906D-05 -648.49554058 2139.378819 -0.25242 0.48536 -0.86426 5 diag + 7 0.956D-05 0.192D-05 -648.49554059 2139.378711 -0.25208 0.48566 -0.86420 6 diag + 8 0.260D-05 0.618D-06 -648.49554059 2139.378267 -0.25218 0.48556 -0.86426 7 orth + 9 0.109D-05 0.378D-06 -648.49554059 2139.378575 -0.25214 0.48556 -0.86425 8 diag + 10 0.510D-06 0.107D-06 -648.49554059 2139.378590 -0.25218 0.48562 -0.86424 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146370472941 - Nuclear energy 776.92617404 - One-electron energy -2425.18687223 - Two-electron energy 1069.42668320 - SCF exchange energy -82.21002438 Factor= 0.2000 - Density functional -69.31235549 B88=-82.66534762 DIRAC=-74.57257748 LYP= -3.26284544 VWN5= -6.23470630 - Virial quotient -1.00521206 - !RKS STATE 1.1 Dipole moment -0.25210620 0.48544298 -0.86348412 - Dipole moment /Debye -0.64074808 1.23379216 -2.19461398 + !RKS STATE 1.1 Energy -648.495540589471 + Nuclear energy 777.16407291 + One-electron energy -2425.68225930 + Two-electron energy 1069.68929481 + SCF exchange energy -82.21659329 Factor= 0.2000 + Density functional -69.66664900 B88=-82.67141073 DIRAC=-74.57863614 LYP= -3.26311326 VWN3= -8.07274022 + Virial quotient -1.00570432 + !RKS STATE 1.1 Dipole moment -0.25217990 0.48562229 -0.86423805 + Dipole moment /Debye -0.64093538 1.23424790 -2.19653014 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.197524 -19.194265 -19.148972 -19.147658 -10.338103 -10.333899 -10.271891 -10.222430 -10.210633 -10.206424 + -19.201166 -19.197904 -19.152517 -19.151223 -10.341828 -10.337610 -10.275547 -10.226025 -10.214229 -10.210024 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204670 -10.202242 -10.195733 -1.117359 -1.108589 -1.035112 -1.025938 -0.878389 -0.788197 -0.781966 + -10.208257 -10.205831 -10.199263 -1.121118 -1.112343 -1.038765 -1.029591 -0.882051 -0.791837 -0.785615 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747826 -0.679442 -0.642820 -0.609445 -0.587508 -0.528962 -0.505802 -0.494909 -0.481908 -0.469476 + -0.751436 -0.683090 -0.646462 -0.613064 -0.591157 -0.532558 -0.509403 -0.498497 -0.485510 -0.473060 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467250 -0.456267 -0.449557 -0.446767 -0.414879 -0.405270 -0.399478 -0.390153 -0.378994 -0.366534 + -0.470804 -0.459838 -0.453149 -0.450321 -0.418409 -0.408812 -0.403015 -0.393699 -0.382517 -0.370040 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360315 -0.320850 -0.308234 -0.284944 -0.281759 -0.270128 -0.258411 -0.061689 -0.015911 + -0.363852 -0.324401 -0.311762 -0.288442 -0.285240 -0.273609 -0.261887 -0.065086 -0.019266 - HOMO 47.1 -0.258411 = -7.0317eV - LUMO 48.1 -0.061689 = -1.6787eV - LUMO-HOMO 0.196722 = 5.3531eV + HOMO 47.1 -0.261887 = -7.1263eV + LUMO 48.1 -0.065086 = -1.7711eV + LUMO-HOMO 0.196802 = 5.3552eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.08 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.12 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -2682,44 +2682,44 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS INT - CPU TIMES * 276.79 25.30 25.83 24.57 25.88 22.35 8.49 - REAL TIME * 350.53 SEC + CPU TIMES * 464.32 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 505.07 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 276.7 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 464.1 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14637047 - C 2.0920070396 -0.1698875438 0.3383596584 - C 0.7672006272 2.0967448112 -0.6021596636 - C 2.8184858900 0.9821860583 0.0493608117 - C 2.1537208418 2.1212370588 -0.4263770830 - C -3.6523830753 0.9390880643 -0.0011131831 - C 0.6927709304 -0.2209262463 0.1619188748 - C 0.0462847276 0.9376842523 -0.3150909109 - O 0.6588096908 -2.4951860299 0.9448321973 - O -1.8886169581 1.2961105908 1.6613008925 - O -1.3126654355 -1.5764068552 0.2626475337 - C 0.0503894438 -1.5101078856 0.4973970616 - C -2.2522494263 1.0939390023 0.5071223352 - O -1.3442704959 0.9805047114 -0.5670723165 - H -1.6364493092 -2.4702446776 0.5107388810 - H 2.5795869503 -1.0635074162 0.7087828650 - H 0.2260235489 2.9673918707 -0.9542443068 - H 3.8942575447 0.9939045798 0.1906534777 - H 2.7092481801 3.0248586682 -0.6548125937 - H -3.7624539032 -0.0566217379 -0.4450668993 - H -4.3588489887 1.0633709818 0.8215074473 - H -3.8586678232 1.6745477426 -0.7861650790 + KS-SCF000/6-31G ENERGY=-648.49554059 + C 2.0912756606 -0.1697096234 0.3382843627 + C 0.7671139363 2.0965792815 -0.6020191261 + C 2.8177496873 0.9819661425 0.0492880818 + C 2.1532809422 2.1208833817 -0.4261974630 + C -3.6512595374 0.9383923700 -0.0010953212 + C 0.6923877571 -0.2204707221 0.1619323309 + C 0.0462344424 0.9379113031 -0.3150152210 + O 0.6581191166 -2.4941418918 0.9446152044 + O -1.8878993431 1.2953350456 1.6608418501 + O -1.3127927861 -1.5750986498 0.2629850671 + C 0.0499413020 -1.5090918569 0.4973865477 + C -2.2515918313 1.0934881495 0.5068574541 + O -1.3438679760 0.9807787794 -0.5670315293 + H -1.6368148188 -2.4686018253 0.5109086198 + H 2.5784647169 -1.0632398203 0.7085117832 + H 0.2262166650 2.9670028653 -0.9540780343 + H 3.8932076013 0.9934976886 0.1903422005 + H 2.7086873056 3.0242227799 -0.6544484463 + H -3.7610036681 -0.0569363743 -0.4451184110 + H -4.3574961671 1.0622140226 0.8213173622 + H -3.8577730053 1.6736989544 -0.7857473122 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -2738,29 +2738,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.001427216 0.000079756 0.000198296 - 2 -0.001119958 -0.000364172 0.000017926 - 3 -0.000195456 -0.000733466 0.000626304 - 4 0.000471257 0.000608837 0.000084665 - 5 0.000322423 0.000061347 -0.000015169 - 6 -0.000996178 -0.000666177 0.000269822 - 7 0.002796209 0.000426029 -0.001751109 - 8 0.001558971 -0.001759833 0.000904509 - 9 0.001123807 0.000762385 0.002374479 - 10 -0.002267409 -0.000480152 -0.000614824 - 11 0.001774062 0.002490344 0.000078566 - 12 -0.002066913 0.000692347 -0.000145895 - 13 -0.001064561 -0.000859038 -0.001507661 - 14 -0.000989166 -0.000194465 -0.000435386 - 15 -0.000430940 0.000110529 -0.000090702 - 16 -0.000090192 0.000326096 0.000432885 - 17 0.000421874 -0.000069368 -0.000070635 - 18 0.000030621 -0.000082586 -0.000105122 - 19 -0.000146319 -0.000615436 -0.000550012 - 20 -0.000490719 -0.000021558 0.000568826 - 21 -0.000068628 0.000288579 -0.000269761 - - Nuclear force contribution to virial = 0.046592496 + 1 0.001419030 0.000083976 0.000206792 + 2 -0.001110030 -0.000364683 0.000023375 + 3 -0.000204481 -0.000735832 0.000622767 + 4 0.000477862 0.000611655 0.000118059 + 5 0.000337040 0.000043848 -0.000007668 + 6 -0.000995694 -0.000670725 0.000266758 + 7 0.002793844 0.000431018 -0.001735264 + 8 0.001552031 -0.001748295 0.000900409 + 9 0.001122690 0.000756011 0.002337571 + 10 -0.002252925 -0.000491707 -0.000601851 + 11 0.001771098 0.002503051 0.000076495 + 12 -0.002073960 0.000699537 -0.000133692 + 13 -0.001056585 -0.000855750 -0.001492443 + 14 -0.000983202 -0.000186902 -0.000445296 + 15 -0.000440724 0.000123031 -0.000101816 + 16 -0.000081047 0.000308655 0.000434174 + 17 0.000396024 -0.000073550 -0.000079107 + 18 0.000011653 -0.000103354 -0.000132947 + 19 -0.000140550 -0.000592226 -0.000546867 + 20 -0.000468192 -0.000014226 0.000549938 + 21 -0.000073882 0.000276469 -0.000259389 + + Nuclear force contribution to virial = 0.045287866 Reading points 1 to 5 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -2771,71 +2771,71 @@ Optimization point 5 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14618464 -648.14637047 0.00000000 - GX1 / ANGSTROM 2.09542282 2.09200704 2.08902206 0.00269705 -0.00000000 - GY1 / ANGSTROM -0.16774717 -0.16988754 -0.17026590 0.00015072 -0.00000000 - GZ1 / ANGSTROM 0.34940986 0.33835966 0.33015352 0.00037473 -0.00000000 - GX2 / ANGSTROM 0.75809802 0.76720063 0.77635492 -0.00211641 -0.00000000 - GY2 / ANGSTROM 2.08340848 2.09674481 2.10646890 -0.00068819 -0.00000000 - GZ2 / ANGSTROM -0.61139742 -0.60215966 -0.59803849 0.00003387 -0.00000000 - GX3 / ANGSTROM 2.81476430 2.81848589 2.82175328 -0.00036936 0.01163935 - GY3 / ANGSTROM 0.98988882 0.98218606 0.97728882 -0.00138605 0.02499656 - GZ3 / ANGSTROM 0.06292887 0.04936081 0.03864438 0.00118354 0.03475114 - GX4 / ANGSTROM 2.14342473 2.15372084 2.16234854 0.00089055 0.04324530 - GY4 / ANGSTROM 2.12130482 2.12123706 2.12230328 0.00115054 0.04796570 - GZ4 / ANGSTROM -0.42254841 -0.42637708 -0.42777681 0.00015999 0.05557467 - GX5 / ANGSTROM -3.65620942 -3.65238308 -3.64795866 0.00060929 0.06847053 - GY5 / ANGSTROM 0.95855170 0.93908806 0.92153252 0.00011593 0.07596735 - GZ5 / ANGSTROM 0.01013821 -0.00111318 -0.00950054 -0.00002867 0.09316905 - GX6 / ANGSTROM 0.69869360 0.69277093 0.68887299 -0.00188250 0.10940497 - GY6 / ANGSTROM -0.23196824 -0.22092625 -0.21076527 -0.00125889 0.17710931 - GZ6 / ANGSTROM 0.15968466 0.16191887 0.16425841 0.00050989 0.20195779 - GX7 / ANGSTROM 0.04536601 0.04628473 0.04760814 0.00528407 0.21441670 - GY7 / ANGSTROM 0.92058569 0.93768425 0.95184709 0.00080508 0.25357555 - GZ7 / ANGSTROM -0.32152728 -0.31509091 -0.30910198 -0.00330912 0.26611618 - GX8 / ANGSTROM 0.67283036 0.65880969 0.63870746 0.00294603 0.27095721 - GY8 / ANGSTROM -2.50748078 -2.49518603 -2.48527851 -0.00332560 0.30715153 - GZ8 / ANGSTROM 0.94187467 0.94483220 0.94335985 0.00170927 0.31957701 - GX9 / ANGSTROM -1.87263240 -1.88861696 -1.90020638 0.00212369 0.33761872 - GY9 / ANGSTROM 1.33519052 1.29611059 1.24992083 0.00144070 0.34975079 - GZ9 / ANGSTROM 1.64918811 1.66130089 1.66991468 0.00448711 0.36140850 - GX10 / ANGSTROM -1.29958850 -1.31266544 -1.32512912 -0.00428478 0.42047090 - GY10 / ANGSTROM -1.60105736 -1.57640686 -1.54772059 -0.00090736 0.45784165 - GZ10 / ANGSTROM 0.23653934 0.26264753 0.28305777 -0.00116185 0.51329342 - GX11 / ANGSTROM 0.06011485 0.05038944 0.03827336 0.00335249 0.57135291 - GY11 / ANGSTROM -1.52600936 -1.51010789 -1.49446621 0.00470607 0.71833551 - GZ11 / ANGSTROM 0.48690344 0.49739706 0.50408427 0.00014847 0.84612299 - GX12 / ANGSTROM -2.24863186 -2.25224943 -2.25327935 -0.00390590 1.06503010 - GY12 / ANGSTROM 1.10559322 1.09393900 1.07748584 0.00130835 1.15292292 - GZ12 / ANGSTROM 0.50246636 0.50712234 0.50956860 -0.00027570 1.29873478 - GX13 / ANGSTROM -1.34824504 -1.34427050 -1.33885220 -0.00201173 1.63537370 - GY13 / ANGSTROM 0.94753062 0.98050471 1.00709695 -0.00162335 2.09421725 - GZ13 / ANGSTROM -0.57180800 -0.56707232 -0.56156603 -0.00284907 2.12467859 - GX14 / ANGSTROM -1.62281738 -1.63644931 -1.64905710 -0.00186925 2.17655031 - GY14 / ANGSTROM -2.49757373 -2.47024468 -2.43803567 -0.00036749 2.34313389 - GZ14 / ANGSTROM 0.48073090 0.51073888 0.53962862 -0.00082276 3.07186290 - GX15 / ANGSTROM 2.58523156 2.57958695 2.57562914 -0.00081436 3.22618066 - GY15 / ANGSTROM -1.05700624 -1.06350742 -1.06707442 0.00020887 3.70078451 - GZ15 / ANGSTROM 0.72740307 0.70878286 0.69499582 -0.00017140 3.85016613 - GX16 / ANGSTROM 0.21175835 0.22602355 0.23960375 -0.00017044 4.12596366 - GY16 / ANGSTROM 2.94647565 2.96739187 2.97962853 0.00061623 4.47442073 - GZ16 / ANGSTROM -0.97472127 -0.95424431 -0.94929295 0.00081803 4.79055498 - GX17 / ANGSTROM 3.88926764 3.89425754 3.89793152 0.00079723 4.94975544 - GY17 / ANGSTROM 1.01095648 0.99390458 0.98064946 -0.00013109 5.09293138 - GZ17 / ANGSTROM 0.21351160 0.19065348 0.17175634 -0.00013348 5.57364498 - GX18 / ANGSTROM 2.69185191 2.70924818 2.72232864 0.00005787 5.60586402 - GY18 / ANGSTROM 3.02962649 3.02485867 3.02416002 -0.00015607 6.28876807 - GZ18 / ANGSTROM -0.64940493 -0.65481259 -0.65257054 -0.00019865 6.51728114 - GX19 / ANGSTROM -3.78284533 -3.76245390 -3.74745317 -0.00027650 6.99694164 - GY19 / ANGSTROM -0.04066360 -0.05662174 -0.07042341 -0.00116300 7.10093333 - GZ19 / ANGSTROM -0.42379097 -0.44506690 -0.45994152 -0.00103937 7.23579882 - GX20 / ANGSTROM -4.35269803 -4.35884899 -4.35948178 -0.00092732 7.35434464 - GY20 / ANGSTROM 1.10164715 1.06337098 1.03169399 -0.00004074 7.40070144 - GZ20 / ANGSTROM 0.83884994 0.82150745 0.80895382 0.00107492 8.44264144 - GX21 / ANGSTROM -3.86097618 -3.85866782 -3.85483603 -0.00012969 8.61419408 - GY21 / ANGSTROM 1.68742683 1.67454774 1.66263376 0.00054534 8.92823303 - GZ21 / ANGSTROM -0.78191075 -0.78616508 -0.78806722 -0.00050977 11.07883174 - Convergence: 0.00000000 (line search) 0.20932929 0.00767596 (total) + E(KS-SCF000) / Hartree -648.49535108 -648.49554059 0.00000000 + GX1 / ANGSTROM 2.09477392 2.09127566 2.08838619 0.00268158 -0.00000000 + GY1 / ANGSTROM -0.16760414 -0.16970962 -0.17015612 0.00015869 -0.00000000 + GZ1 / ANGSTROM 0.34900582 0.33828436 0.32981666 0.00039078 -0.00000000 + GX2 / ANGSTROM 0.75819200 0.76711394 0.77637689 -0.00209765 -0.00000000 + GY2 / ANGSTROM 2.08350822 2.09657928 2.10640869 -0.00068915 0.00000000 + GZ2 / ANGSTROM -0.61102971 -0.60201913 -0.59798088 0.00004417 0.00000000 + GX3 / ANGSTROM 2.81420027 2.81774969 2.82117280 -0.00038641 0.01167153 + GY3 / ANGSTROM 0.98955780 0.98196614 0.97701630 -0.00139052 0.02502801 + GZ3 / ANGSTROM 0.06262152 0.04928808 0.03836613 0.00117686 0.03479836 + GX4 / ANGSTROM 2.14322853 2.15328094 2.16201912 0.00090303 0.04332202 + GY4 / ANGSTROM 2.12095820 2.12088338 2.12205402 0.00115586 0.04807424 + GZ4 / ANGSTROM -0.42246349 -0.42619746 -0.42745129 0.00022310 0.05566317 + GX5 / ANGSTROM -3.65506487 -3.65125954 -3.64687006 0.00063691 0.06864099 + GY5 / ANGSTROM 0.95737984 0.93839237 0.92061207 0.00008286 0.07611281 + GZ5 / ANGSTROM 0.00995467 -0.00109532 -0.00960882 -0.00001449 0.09332665 + GX6 / ANGSTROM 0.69831620 0.69238776 0.68852464 -0.00188159 0.10951938 + GY6 / ANGSTROM -0.23132821 -0.22047072 -0.21024267 -0.00126749 0.17752767 + GZ6 / ANGSTROM 0.15971428 0.16193233 0.16419458 0.00050410 0.20250359 + GX7 / ANGSTROM 0.04544296 0.04623444 0.04760103 0.00527960 0.21499615 + GY7 / ANGSTROM 0.92111365 0.93791130 0.95219088 0.00081451 0.25405760 + GZ7 / ANGSTROM -0.32132293 -0.31501522 -0.30908622 -0.00327917 0.26681852 + GX8 / ANGSTROM 0.67185405 0.65811912 0.63777219 0.00293291 0.27165098 + GY8 / ANGSTROM -2.50625077 -2.49414189 -2.48420385 -0.00330380 0.30790173 + GZ8 / ANGSTROM 0.94166850 0.94461520 0.94310599 0.00170153 0.32035048 + GX9 / ANGSTROM -1.87227586 -1.88789934 -1.89963223 0.00212158 0.33841639 + GY9 / ANGSTROM 1.33393424 1.29533505 1.24853754 0.00142865 0.35061859 + GZ9 / ANGSTROM 1.64909354 1.66084185 1.66957297 0.00441737 0.36220119 + GX10 / ANGSTROM -1.30010354 -1.31279279 -1.32544832 -0.00425741 0.42148369 + GY10 / ANGSTROM -1.59909824 -1.57509865 -1.54592262 -0.00092919 0.45887525 + GZ10 / ANGSTROM 0.23735672 0.26298507 0.28381565 -0.00113733 0.51449435 + GX11 / ANGSTROM 0.05948112 0.04994130 0.03769847 0.00334689 0.57253166 + GY11 / ANGSTROM -1.52464190 -1.50909186 -1.49328970 0.00473008 0.72046912 + GZ11 / ANGSTROM 0.48706655 0.49738655 0.50417388 0.00014456 0.84778269 + GX12 / ANGSTROM -2.24812211 -2.25159183 -2.25265519 -0.00391922 1.06735208 + GY12 / ANGSTROM 1.10495063 1.09348815 1.07678929 0.00132193 1.15595320 + GZ12 / ANGSTROM 0.50242337 0.50685745 0.50930011 -0.00025264 1.30137672 + GX13 / ANGSTROM -1.34774475 -1.34386798 -1.33840628 -0.00199666 1.63856113 + GY13 / ANGSTROM 0.94821839 0.98077878 1.00760336 -0.00161713 2.10053719 + GZ13 / ANGSTROM -0.57161555 -0.56703153 -0.56152197 -0.00282031 2.12984353 + GX14 / ANGSTROM -1.62386507 -1.63681482 -1.64984998 -0.00185798 2.18019504 + GY14 / ANGSTROM -2.49513589 -2.46860183 -2.43571716 -0.00035319 2.34814983 + GZ14 / ANGSTROM 0.48155618 0.51090862 0.54060248 -0.00084149 3.07605318 + GX15 / ANGSTROM 2.58409800 2.57846472 2.57459733 -0.00083285 3.23062515 + GY15 / ANGSTROM -1.05692195 -1.06323982 -1.06696476 0.00023250 3.70566792 + GZ15 / ANGSTROM 0.72647637 0.70851178 0.69435582 -0.00019240 3.85563208 + GX16 / ANGSTROM 0.21214656 0.22621666 0.23993685 -0.00015316 4.13070050 + GY16 / ANGSTROM 2.94648115 2.96700287 2.97934416 0.00058327 4.48015222 + GZ16 / ANGSTROM -0.97399755 -0.95407803 -0.94936804 0.00082047 4.79669918 + GX17 / ANGSTROM 3.88839586 3.89320760 3.89710996 0.00074838 4.96380897 + GY17 / ANGSTROM 1.01029923 0.99349769 0.98011787 -0.00013899 5.10161178 + GZ17 / ANGSTROM 0.21294072 0.19034220 0.17103558 -0.00014949 5.58124158 + GX18 / ANGSTROM 2.69166761 2.70868731 2.72198403 0.00002202 5.61299305 + GY18 / ANGSTROM 3.02886748 3.02422278 3.02375666 -0.00019531 6.29723867 + GZ18 / ANGSTROM -0.64924557 -0.65444845 -0.65146317 -0.00025123 6.52609743 + GX19 / ANGSTROM -3.78085376 -3.76100367 -3.74597077 -0.00026560 7.01970976 + GY19 / ANGSTROM -0.04145486 -0.05693637 -0.07096349 -0.00111915 7.10997118 + GZ19 / ANGSTROM -0.42430067 -0.44511841 -0.46020920 -0.00103343 7.24525065 + GX20 / ANGSTROM -4.35165206 -4.35749617 -4.35832658 -0.00088475 7.37299599 + GY20 / ANGSTROM 1.09968840 1.06221402 1.03003074 -0.00002688 7.41504894 + GZ20 / ANGSTROM 0.83827688 0.82131736 0.80860033 0.00103923 8.44979731 + GX21 / ANGSTROM -3.85993506 -3.85777301 -3.85384010 -0.00013962 8.62153746 + GY21 / ANGSTROM 1.68615874 1.67369895 1.66167879 0.00052245 8.95920393 + GZ21 / ANGSTROM -0.78165964 -0.78574731 -0.78773059 -0.00049017 11.11824882 + Convergence: 0.00000000 (line search) 0.21256966 0.00764455 (total) Geometry written to block 6 of record 700 @@ -2857,62 +2857,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.947679570 -0.321755922 0.623899732 - 2 C 6.00 1.467098176 3.980649325 -1.130128955 - 3 C 6.00 5.332340913 1.846808223 0.073027296 - 4 C 6.00 4.086246545 4.010571976 -0.808381007 - 5 C 6.00 -6.893642808 1.741444082 -0.017953417 - 6 C 6.00 1.301781296 -0.398288630 0.310403406 - 7 C 6.00 0.089966344 1.798730317 -0.584118085 - 8 O 8.00 1.206982175 -4.696495754 1.782691764 - 9 O 8.00 -3.590869657 2.362008056 3.155681411 - 10 O 8.00 -2.504131117 -2.924768048 0.534901673 - 11 C 6.00 0.072326177 -2.824131858 0.952581217 - 12 C 6.00 -4.258080873 2.036153157 0.962945100 - 13 O 8.00 -2.530063996 1.903137417 -1.061206007 - 14 H 1.00 -3.116266292 -4.607219715 1.019750295 - 15 H 1.00 4.867233692 -2.016478414 1.313351758 - 16 H 1.00 0.452785465 5.630681886 -1.793903703 - 17 H 1.00 7.366023043 1.853158904 0.324572444 - 18 H 1.00 5.144455564 5.714834222 -1.233179601 - 19 H 1.00 -7.081660180 -0.133080967 -0.869163509 - 20 H 1.00 -8.238226643 1.949619094 1.528701174 - 21 H 1.00 -7.284584377 3.141922464 -1.489231226 + 1 C 6.00 3.946477958 -0.321548473 0.623263153 + 2 C 6.00 1.467139691 3.980535553 -1.130020103 + 3 C 6.00 5.331243970 1.846293235 0.072501484 + 4 C 6.00 4.085624025 4.010100939 -0.807765882 + 5 C 6.00 -6.891585643 1.739704693 -0.018158034 + 6 C 6.00 1.301122996 -0.397301072 0.310282796 + 7 C 6.00 0.089952909 1.799379987 -0.584088312 + 8 O 8.00 1.205214782 -4.694464933 1.782212033 + 9 O 8.00 -3.589784671 2.359394020 3.155035670 + 10 O 8.00 -2.504734322 -2.921370372 0.536333857 + 11 C 6.00 0.071239782 -2.821908576 0.952750565 + 12 C 6.00 -4.256901372 2.034836860 0.962437733 + 13 O 8.00 -2.529221318 1.904094399 -1.061122749 + 14 H 1.00 -3.117764612 -4.602838369 1.021590631 + 15 H 1.00 4.865283847 -2.016271184 1.312142333 + 16 H 1.00 0.453414933 5.630144518 -1.794045599 + 17 H 1.00 7.364470538 1.852154348 0.323210407 + 18 H 1.00 5.143804343 5.714071984 -1.231086971 + 19 H 1.00 -7.078858852 -0.134101558 -0.869669346 + 20 H 1.00 -8.236043621 1.946475996 1.528033175 + 21 H 1.00 -7.282702346 3.140117823 -1.488595082 Bond lengths in Bohr (Angstrom) - 1- 3 2.631238858 1- 6 2.665504620 1-15 2.047683619 2- 4 2.639006495 2- 7 2.637307436 - ( 1.392391635) ( 1.410524296) ( 1.083587502) ( 1.396502092) ( 1.395602988) + 1- 3 2.630675388 1- 6 2.664882367 1-15 2.047155063 2- 4 2.638405219 2- 7 2.636688179 + ( 1.392093460) ( 1.410195013) ( 1.083307803) ( 1.396183910) ( 1.395275292) - 2-16 2.047445884 3- 4 2.647924725 3-17 2.049189668 4-18 2.050553579 5-12 2.827578832 - ( 1.083461698) ( 1.401221416) ( 1.084384469) ( 1.085106220) ( 1.496290275) + 2-16 2.046894596 3- 4 2.647357828 3-17 2.048633591 4-18 2.049991134 5-12 2.826699889 + ( 1.083169969) ( 1.400921426) ( 1.084090206) ( 1.084808587) ( 1.495825158) - 5-19 2.067305810 5-20 2.059947317 5-21 2.068534119 6- 7 2.663748567 6-11 2.794399326 - ( 1.093971119) ( 1.090077172) ( 1.094621112) ( 1.409595032) ( 1.478732436) + 5-19 2.066710583 5-20 2.059375847 5-21 2.067925124 6- 7 2.663126045 6-11 2.793581770 + ( 1.093656138) ( 1.089774763) ( 1.094298846) ( 1.409265608) ( 1.478299804) - 7-13 2.665159041 8-11 2.341425701 9-12 2.315047463 10-11 2.612032931 10-14 1.854839958 - ( 1.410341423) ( 1.239029117) ( 1.225070355) ( 1.382228296) ( 0.981539032) + 7-13 2.664319912 8-11 2.341019636 9-12 2.314706840 10-11 2.611309654 10-14 1.854350263 + ( 1.409897375) ( 1.238814237) ( 1.224890105) ( 1.381845555) ( 0.981279897) - 12-13 2.664755752 - ( 1.410128012) + 12-13 2.663976161 + ( 1.409715470) Bond angles - 1- 3- 4 119.70345593 1- 3-17 119.94124167 1- 6- 7 117.86542915 1- 6-11 115.76187559 + 1- 3- 4 119.70166488 1- 3-17 119.94505710 1- 6- 7 117.86923476 1- 6-11 115.76547956 - 2- 4- 3 119.89218813 2- 4-18 119.75837110 2- 7- 6 120.95339444 2- 7-13 116.35043918 + 2- 4- 3 119.89521083 2- 4-18 119.76098566 2- 7- 6 120.95289067 2- 7-13 116.35185804 - 3- 1- 6 121.42680502 3- 1-15 121.08249675 3- 4-18 120.34858316 4- 2- 7 120.15780663 + 3- 1- 6 121.42425425 3- 1-15 121.09041882 3- 4-18 120.34291893 4- 2- 7 120.15584303 - 4- 2-16 121.47082866 4- 3-17 120.35523534 5-12- 9 127.72564032 5-12-13 109.61650711 + 4- 2-16 121.47341415 4- 3-17 120.35321157 5-12- 9 127.72514110 5-12-13 109.62400907 - 6- 1-15 117.49066114 6- 7-13 122.65978864 6-11- 8 124.22634694 6-11-10 115.51055900 + 6- 1-15 117.48529134 6- 7-13 122.65878195 6-11- 8 124.22680414 6-11-10 115.51070715 - 7- 2-16 118.37074295 7- 6-11 126.37164075 7-13-12 120.22987295 8-11-10 120.25719742 + 7- 2-16 118.37011464 7- 6-11 126.36423513 7-13-12 120.22989920 8-11-10 120.25661480 - 9-12-13 122.65651664 11-10-14 108.58274896 12- 5-19 108.79096303 12- 5-20 109.71886329 + 9-12-13 122.64951999 11-10-14 108.59789999 12- 5-19 108.78702886 12- 5-20 109.72820142 - 12- 5-21 110.63024078 19- 5-20 109.96342699 19- 5-21 107.68913083 20- 5-21 110.01413880 + 12- 5-21 110.62523740 19- 5-20 109.95107314 19- 5-21 107.69136098 20- 5-21 110.02337711 BASIS DATA @@ -3246,12 +3246,12 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.13612600 + NUCLEAR REPULSION ENERGY 778.37248821 Eigenvalues of metric - 1 0.552E-03 0.182E-02 0.309E-02 0.446E-02 0.555E-02 0.614E-02 0.738E-02 0.904E-02 + 1 0.551E-03 0.182E-02 0.308E-02 0.445E-02 0.554E-02 0.612E-02 0.737E-02 0.903E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 @@ -3265,17 +3265,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43476742. AND WROTE 27213908. INTEGRALS IN 81 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 1.60 SEC - SORT2 READ 27213908. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.83 SEC, REAL TIME: 1.34 SEC + SORT1 READ 43476978. AND WROTE 27225608. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.66 SEC + SORT2 READ 27225608. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.02 SEC FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -3284,10 +3284,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98510 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.7 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98534 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -3308,54 +3308,54 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14512524 2141.188555 -0.23383 0.48115 -0.86951 0 start - 2 0.000D+00 0.383D-03 -648.14641756 2141.290747 -0.24426 0.48764 -0.85425 1 diag - 3 0.736D-03 0.533D-04 -648.14641752 2141.169838 -0.24919 0.48463 -0.87367 2 diag - 4 0.152D-03 0.753D-04 -648.14643443 2141.235124 -0.23987 0.48336 -0.85663 3 diag - 5 0.881D-04 0.234D-04 -648.14643594 2141.242923 -0.24571 0.48748 -0.86210 4 diag - 6 0.309D-04 0.884D-05 -648.14643622 2141.241538 -0.24327 0.48528 -0.86024 5 diag - 7 0.122D-04 0.251D-05 -648.14643625 2141.238014 -0.24405 0.48574 -0.86065 6 diag - 8 0.383D-05 0.562D-06 -648.14643625 2141.238429 -0.24380 0.48566 -0.86066 7 orth - 9 0.109D-05 0.348D-06 -648.14643625 2141.238382 -0.24387 0.48570 -0.86064 8 diag - 10 0.407D-06 0.101D-06 -648.14643625 2141.238545 -0.24386 0.48567 -0.86066 0 orth + 1 0.000D+00 0.000D+00 -648.49425910 2141.712832 -0.23372 0.48142 -0.87010 0 start + 2 0.000D+00 0.388D-03 -648.49558753 2141.811656 -0.24441 0.48812 -0.85468 1 diag + 3 0.746D-03 0.537D-04 -648.49558787 2141.693332 -0.24925 0.48473 -0.87418 2 diag + 4 0.153D-03 0.753D-04 -648.49560477 2141.758074 -0.23996 0.48374 -0.85708 3 diag + 5 0.882D-04 0.235D-04 -648.49560628 2141.765195 -0.24583 0.48788 -0.86259 4 diag + 6 0.311D-04 0.896D-05 -648.49560657 2141.763770 -0.24339 0.48562 -0.86071 5 diag + 7 0.123D-04 0.250D-05 -648.49560660 2141.760358 -0.24415 0.48610 -0.86113 6 diag + 8 0.382D-05 0.568D-06 -648.49560660 2141.760777 -0.24390 0.48601 -0.86114 7 orth + 9 0.110D-05 0.358D-06 -648.49560660 2141.760725 -0.24397 0.48605 -0.86112 8 diag + 10 0.416D-06 0.103D-06 -648.49560660 2141.760883 -0.24397 0.48602 -0.86114 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146436248535 - Nuclear energy 778.13612600 - One-electron energy -2427.58027061 - Two-electron energy 1070.61927271 - SCF exchange energy -82.22282470 Factor= 0.2000 - Density functional -69.32156435 B88=-82.67577426 DIRAC=-74.58403027 LYP= -3.26366471 VWN5= -6.23534760 - Virial quotient -1.00513824 - !RKS STATE 1.1 Dipole moment -0.24386341 0.48566857 -0.86066312 - Dipole moment /Debye -0.61979836 1.23436553 -2.18744417 + !RKS STATE 1.1 Energy -648.495606602056 + Nuclear energy 778.37248821 + One-electron energy -2428.07289952 + Two-electron energy 1070.88044157 + SCF exchange energy -82.22907590 Factor= 0.2000 + Density functional -69.67563685 B88=-82.68156318 DIRAC=-74.58981319 LYP= -3.26392062 VWN3= -8.07342423 + Virial quotient -1.00563239 + !RKS STATE 1.1 Dipole moment -0.24396744 0.48602221 -0.86113839 + Dipole moment /Debye -0.62006276 1.23526434 -2.18865212 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.197919 -19.194396 -19.148557 -19.147700 -10.337956 -10.333657 -10.271914 -10.222149 -10.210215 -10.206290 + -19.201566 -19.198042 -19.152099 -19.151271 -10.341684 -10.337375 -10.275582 -10.225753 -10.213823 -10.209903 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204213 -10.201819 -10.194857 -1.119387 -1.109777 -1.036201 -1.027147 -0.878480 -0.788428 -0.782221 + -10.207814 -10.205421 -10.198401 -1.123143 -1.113511 -1.039841 -1.030802 -0.882125 -0.792056 -0.785858 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747825 -0.679919 -0.643189 -0.609794 -0.587773 -0.528856 -0.506405 -0.495145 -0.482576 -0.469866 + -0.751424 -0.683564 -0.646825 -0.613409 -0.591413 -0.532445 -0.510004 -0.498719 -0.486178 -0.473448 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467602 -0.456511 -0.450225 -0.446806 -0.414801 -0.405557 -0.400160 -0.390224 -0.379139 -0.366334 + -0.471153 -0.460073 -0.453810 -0.450354 -0.418329 -0.409100 -0.403692 -0.393762 -0.382655 -0.369829 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360511 -0.321682 -0.309093 -0.285293 -0.281647 -0.270197 -0.257690 -0.061292 -0.016006 + -0.364046 -0.325240 -0.312627 -0.288794 -0.285121 -0.273672 -0.261156 -0.064690 -0.019374 - HOMO 47.1 -0.257690 = -7.0121eV - LUMO 48.1 -0.061292 = -1.6678eV - LUMO-HOMO 0.196398 = 5.3443eV + HOMO 47.1 -0.261156 = -7.1064eV + LUMO 48.1 -0.064690 = -1.7603eV + LUMO-HOMO 0.196466 = 5.3461eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.36 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.41 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -3364,45 +3364,45 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS INT - CPU TIMES * 334.22 23.98 25.30 25.83 24.57 25.88 22.35 8.49 - REAL TIME * 414.67 SEC + CPU TIMES * 565.68 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 614.13 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 334.1 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 565.5 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14643625 - C 2.0890220570 -0.1702659008 0.3301535189 - C 0.7763549182 2.1064688996 -0.5980384864 - C 2.8217532819 0.9772888210 0.0386443806 - C 2.1623485418 2.1223032845 -0.4277768051 - C -3.6479586611 0.9215325191 -0.0095005392 - C 0.6888729928 -0.2107652656 0.1642584080 - C 0.0476081391 0.9518470887 -0.3091019781 - O 0.6387074585 -2.4852785150 0.9433598521 - O -1.9002063827 1.2499208309 1.6699146817 - O -1.3251291153 -1.5477205928 0.2830577746 - C 0.0382733646 -1.4944662144 0.5040842695 - C -2.2532793523 1.0774858449 0.5095686004 - O -1.3388522042 1.0070969465 -0.5615660330 - H -1.6490570991 -2.4380356699 0.5396286151 - H 2.5756291405 -1.0670744191 0.6949958176 - H 0.2396037487 2.9796285254 -0.9492929548 - H 3.8979315151 0.9806494569 0.1717563402 - H 2.7223286374 3.0241600235 -0.6525705392 - H -3.7474531694 -0.0704234146 -0.4599415198 - H -4.3594817819 1.0316939906 0.8089538206 - H -3.8548360295 1.6626337606 -0.7880672237 + KS-SCF000/6-31G ENERGY=-648.49560660 + C 2.0883861909 -0.1701561237 0.3298166558 + C 0.7763768871 2.1064086941 -0.5979808842 + C 2.8211728047 0.9770163010 0.0383661330 + C 2.1620191184 2.1220540229 -0.4274512949 + C -3.6468700564 0.9206120741 -0.0096088178 + C 0.6885246357 -0.2102426724 0.1641945839 + C 0.0476010295 0.9521908794 -0.3090862227 + O 0.6377721946 -2.4842038510 0.9431059893 + O -1.8996322332 1.2485375424 1.6695729700 + O -1.3254483181 -1.5459226201 0.2838156536 + C 0.0376984689 -1.4932897045 0.5041738847 + C -2.2526551870 1.0767892901 0.5093001133 + O -1.3384062780 1.0076033596 -0.5615219749 + H -1.6498499754 -2.4357171618 0.5406024791 + H 2.5745973270 -1.0669647578 0.6943558175 + H 0.2399368486 2.9793441625 -0.9493680427 + H 3.8971099648 0.9801178685 0.1710355812 + H 2.7219840257 3.0237566643 -0.6514631672 + H -3.7459707701 -0.0709634880 -0.4602091970 + H -4.3583265765 1.0300307352 0.8086003308 + H -3.8538401013 1.6616787855 -0.7877305907 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -3421,29 +3421,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000525753 0.000032113 -0.000013833 - 2 -0.000281239 0.000007441 0.000014047 - 3 -0.000189693 -0.000185426 0.000248502 - 4 -0.000051952 0.000168850 0.000205039 - 5 0.000098357 -0.000276644 -0.000022689 - 6 -0.000769979 -0.000191296 0.000214121 - 7 0.000945621 -0.000469855 -0.001553762 - 8 -0.000508004 0.000646083 -0.000373462 - 9 0.000084515 0.000268976 0.000031448 - 10 -0.000876440 -0.000561828 -0.000118181 - 11 0.001340817 -0.000291707 0.001083444 - 12 -0.001225320 0.000455209 0.000881728 - 13 0.000465158 -0.000295510 -0.000808893 - 14 0.000149350 0.000547347 -0.000408829 - 15 -0.000071826 0.000103010 -0.000045257 - 16 -0.000062976 -0.000021880 0.000390451 - 17 -0.000086239 -0.000076177 -0.000210542 - 18 0.000043473 0.000015991 0.000121782 - 19 0.000404458 0.000284323 0.000420657 - 20 0.000125642 -0.000311989 -0.000128350 - 21 -0.000059475 0.000152967 0.000072580 - - Nuclear force contribution to virial = -0.003146864 + 1 0.000525462 0.000036955 0.000001580 + 2 -0.000281569 0.000003247 0.000004120 + 3 -0.000182668 -0.000187721 0.000235017 + 4 -0.000069583 0.000175590 0.000242138 + 5 0.000107837 -0.000263157 -0.000021371 + 6 -0.000774070 -0.000195682 0.000209247 + 7 0.000912246 -0.000468430 -0.001540748 + 8 -0.000514671 0.000650067 -0.000378605 + 9 0.000093679 0.000268195 0.000059408 + 10 -0.000853828 -0.000556836 -0.000111885 + 11 0.001326883 -0.000296784 0.001088617 + 12 -0.001239117 0.000457069 0.000836282 + 13 0.000501088 -0.000293096 -0.000806447 + 14 0.000143622 0.000552029 -0.000406900 + 15 -0.000072460 0.000094685 -0.000045413 + 16 -0.000069788 -0.000025012 0.000369774 + 17 -0.000072895 -0.000074032 -0.000230215 + 18 0.000049693 0.000016762 0.000117034 + 19 0.000400106 0.000283106 0.000432903 + 20 0.000112899 -0.000333217 -0.000123769 + 21 -0.000042867 0.000156261 0.000069232 + + Nuclear force contribution to virial = -0.003194204 Reading points 1 to 6 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -3454,71 +3454,71 @@ Optimization point 6 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14637047 -648.14643625 0.00000000 - GX1 / ANGSTROM 2.09200704 2.08902206 2.08821599 0.00099353 -0.00000000 - GY1 / ANGSTROM -0.16988754 -0.17026590 -0.16956266 0.00006068 -0.00000000 - GZ1 / ANGSTROM 0.33835966 0.33015352 0.32574802 -0.00002614 -0.00000000 - GX2 / ANGSTROM 0.76720063 0.77635492 0.78260783 -0.00053146 -0.00000000 - GY2 / ANGSTROM 2.09674481 2.10646890 2.11259927 0.00001406 0.00000000 - GZ2 / ANGSTROM -0.60215966 -0.59803849 -0.59562607 0.00002654 0.00000000 - GX3 / ANGSTROM 2.81848589 2.82175328 2.82534691 -0.00035847 0.01209576 - GY3 / ANGSTROM 0.98218606 0.97728882 0.97523247 -0.00035040 0.02515244 - GZ3 / ANGSTROM 0.04936081 0.03864438 0.03349393 0.00046960 0.03486727 - GX4 / ANGSTROM 2.15372084 2.16234854 2.16906209 -0.00009818 0.04373319 - GY4 / ANGSTROM 2.12123706 2.12230328 2.12207903 0.00031908 0.04829390 - GZ4 / ANGSTROM -0.42637708 -0.42777681 -0.43202007 0.00038747 0.05591832 - GX5 / ANGSTROM -3.65238308 -3.64795866 -3.64831124 0.00018587 0.06886004 - GY5 / ANGSTROM 0.93908806 0.92153252 0.91314897 -0.00052278 0.07631652 - GZ5 / ANGSTROM -0.00111318 -0.00950054 -0.01569884 -0.00004288 0.09383141 - GX6 / ANGSTROM 0.69277093 0.68887299 0.68731497 -0.00145505 0.10922252 - GY6 / ANGSTROM -0.22092625 -0.21076527 -0.20378142 -0.00036150 0.17806032 - GZ6 / ANGSTROM 0.16191887 0.16425841 0.16633475 0.00040463 0.20375633 - GX7 / ANGSTROM 0.04628473 0.04760814 0.04793356 0.00178696 0.21583096 - GY7 / ANGSTROM 0.93768425 0.95184709 0.96170385 -0.00088790 0.25545429 - GZ7 / ANGSTROM -0.31509091 -0.30910198 -0.30339077 -0.00293619 0.26700306 - GX8 / ANGSTROM 0.65880969 0.63870746 0.63307736 -0.00095999 0.27158979 - GY8 / ANGSTROM -2.49518603 -2.48527851 -2.48038849 0.00122092 0.30800136 - GZ8 / ANGSTROM 0.94483220 0.94335985 0.93884316 -0.00070574 0.32124520 - GX9 / ANGSTROM -1.88861696 -1.90020638 -1.91071278 0.00015971 0.34015644 - GY9 / ANGSTROM 1.29611059 1.24992083 1.21011292 0.00050829 0.35345393 - GZ9 / ANGSTROM 1.66130089 1.66991468 1.67942054 0.00005943 0.36533766 - GX10 / ANGSTROM -1.31266544 -1.32512912 -1.33074136 -0.00165623 0.42304260 - GY10 / ANGSTROM -1.57640686 -1.54772059 -1.53327431 -0.00106170 0.46129442 - GZ10 / ANGSTROM 0.26264753 0.28305777 0.29833259 -0.00022333 0.51672906 - GX11 / ANGSTROM 0.05038944 0.03827336 0.03364509 0.00253378 0.57394531 - GY11 / ANGSTROM -1.51010789 -1.49446621 -1.48577723 -0.00055125 0.72120599 - GZ11 / ANGSTROM 0.49739706 0.50408427 0.50746933 0.00204741 0.84999859 - GX12 / ANGSTROM -2.25224943 -2.25327935 -2.25635016 -0.00231552 1.07001771 - GY12 / ANGSTROM 1.09393900 1.07748584 1.06393985 0.00086022 1.15874290 - GZ12 / ANGSTROM 0.50712234 0.50956860 0.51323566 0.00166622 1.30719256 - GX13 / ANGSTROM -1.34427050 -1.33885220 -1.33675654 0.00087902 1.64602195 - GY13 / ANGSTROM 0.98050471 1.00709695 1.02518554 -0.00055843 2.10426248 - GZ13 / ANGSTROM -0.56707232 -0.56156603 -0.55486719 -0.00152859 2.13313714 - GX14 / ANGSTROM -1.63644931 -1.64905710 -1.65474751 0.00028223 2.18187154 - GY14 / ANGSTROM -2.47024468 -2.43803567 -2.42169594 0.00103434 2.35778456 - GZ14 / ANGSTROM 0.51073888 0.53962862 0.56227559 -0.00077258 3.08233378 - GX15 / ANGSTROM 2.57958695 2.57562914 2.57374036 -0.00013573 3.23220141 - GY15 / ANGSTROM -1.06350742 -1.06707442 -1.06899812 0.00019466 3.71294248 - GZ15 / ANGSTROM 0.70878286 0.69499582 0.68652322 -0.00008552 3.87590486 - GX16 / ANGSTROM 0.22602355 0.23960375 0.24949646 -0.00011901 4.14848712 - GY16 / ANGSTROM 2.96739187 2.97962853 2.98816002 -0.00004135 4.49049027 - GZ16 / ANGSTROM -0.95424431 -0.94929295 -0.94649590 0.00073784 4.80688038 - GX17 / ANGSTROM 3.89425754 3.89793152 3.90163409 -0.00016297 4.97885858 - GY17 / ANGSTROM 0.99390458 0.98064946 0.97515583 -0.00014395 5.11423741 - GZ17 / ANGSTROM 0.19065348 0.17175634 0.16600768 -0.00039787 5.58807425 - GX18 / ANGSTROM 2.70924818 2.72232864 2.73191064 0.00008215 5.61476327 - GY18 / ANGSTROM 3.02485867 3.02416002 3.02111912 0.00003022 6.31474919 - GZ18 / ANGSTROM -0.65481259 -0.65257054 -0.66112882 0.00023013 6.54314382 - GX19 / ANGSTROM -3.76245390 -3.74745317 -3.74939076 0.00076432 7.03817894 - GY19 / ANGSTROM -0.05662174 -0.07042341 -0.07422103 0.00053729 7.11630745 - GZ19 / ANGSTROM -0.44506690 -0.45994152 -0.47646562 0.00079493 7.25250289 - GX20 / ANGSTROM -4.35884899 -4.35948178 -4.36443887 0.00023743 7.39602508 - GY20 / ANGSTROM 1.06337098 1.03169399 1.01746595 -0.00058957 7.47228052 - GZ20 / ANGSTROM 0.82150745 0.80895382 0.79960353 -0.00024255 8.48732612 - GX21 / ANGSTROM -3.85866782 -3.85483603 -3.85035611 -0.00011239 8.65404889 - GY21 / ANGSTROM 1.67454774 1.66263376 1.66047636 0.00028907 8.99866090 - GZ21 / ANGSTROM -0.78616508 -0.78806722 -0.78907472 0.00013716 11.15257152 - Convergence: 0.00000000 (line search) 0.13992453 0.00383002 (total) + E(KS-SCF000) / Hartree -648.49554059 -648.49560660 0.00000000 + GX1 / ANGSTROM 2.09127566 2.08838619 2.08757174 0.00099298 -0.00000000 + GY1 / ANGSTROM -0.16970962 -0.17015612 -0.16944977 0.00006983 -0.00000000 + GZ1 / ANGSTROM 0.33828436 0.32981666 0.32558708 0.00000299 -0.00000000 + GX2 / ANGSTROM 0.76711394 0.77637689 0.78238274 -0.00053209 0.00000000 + GY2 / ANGSTROM 2.09657928 2.10640869 2.11223591 0.00000614 0.00000000 + GZ2 / ANGSTROM -0.60201913 -0.59798088 -0.59576272 0.00000779 0.00000000 + GX3 / ANGSTROM 2.81774969 2.82117280 2.82455898 -0.00034519 0.01213933 + GY3 / ANGSTROM 0.98196614 0.97701630 0.97516399 -0.00035474 0.02518339 + GZ3 / ANGSTROM 0.04928808 0.03836613 0.03369346 0.00044412 0.03491136 + GX4 / ANGSTROM 2.15328094 2.16201912 2.16847080 -0.00013149 0.04381393 + GY4 / ANGSTROM 2.12088338 2.12205402 2.12178282 0.00033182 0.04840617 + GZ4 / ANGSTROM -0.42619746 -0.42745129 -0.43174088 0.00045757 0.05600216 + GX5 / ANGSTROM -3.65125954 -3.64687006 -3.64733662 0.00020378 0.06901841 + GY5 / ANGSTROM 0.93839237 0.92061207 0.91280652 -0.00049729 0.07645023 + GZ5 / ANGSTROM -0.00109532 -0.00960882 -0.01555600 -0.00004038 0.09398123 + GX6 / ANGSTROM 0.69238776 0.68852464 0.68702452 -0.00146278 0.10932749 + GY6 / ANGSTROM -0.22047072 -0.21024267 -0.20356287 -0.00036979 0.17844644 + GZ6 / ANGSTROM 0.16193233 0.16419458 0.16611751 0.00039542 0.20425929 + GX7 / ANGSTROM 0.04623444 0.04760103 0.04784042 0.00172390 0.21634661 + GY7 / ANGSTROM 0.93791130 0.95219088 0.96162287 -0.00088520 0.25593659 + GZ7 / ANGSTROM -0.31501522 -0.30908622 -0.30362353 -0.00291159 0.26762681 + GX8 / ANGSTROM 0.65811912 0.63777219 0.63265830 -0.00097259 0.27221019 + GY8 / ANGSTROM -2.49414189 -2.48420385 -2.47960268 0.00122845 0.30867182 + GZ8 / ANGSTROM 0.94461520 0.94310599 0.93849807 -0.00071546 0.32195644 + GX9 / ANGSTROM -1.88789934 -1.89963223 -1.90976437 0.00017703 0.34090535 + GY9 / ANGSTROM 1.29533505 1.24853754 1.20984010 0.00050682 0.35427861 + GZ9 / ANGSTROM 1.66084185 1.66957297 1.67865201 0.00011226 0.36609674 + GX10 / ANGSTROM -1.31279279 -1.32544832 -1.33065349 -0.00161350 0.42398190 + GY10 / ANGSTROM -1.57509865 -1.54592262 -1.53240077 -0.00105227 0.46222448 + GZ10 / ANGSTROM 0.26298507 0.28381565 0.29848975 -0.00021143 0.51781714 + GX11 / ANGSTROM 0.04994130 0.03769847 0.03337869 0.00250745 0.57502580 + GY11 / ANGSTROM -1.50909186 -1.49328970 -1.48509141 -0.00056084 0.72318930 + GZ11 / ANGSTROM 0.49738655 0.50417388 0.50727415 0.00205719 0.85152319 + GX12 / ANGSTROM -2.25159183 -2.25265519 -2.25563491 -0.00234159 1.07210920 + GY12 / ANGSTROM 1.09348815 1.07678929 1.06364096 0.00086374 1.16151814 + GZ12 / ANGSTROM 0.50685745 0.50930011 0.51276574 0.00158034 1.30971232 + GX13 / ANGSTROM -1.34386798 -1.33840628 -1.33647593 0.00094692 1.64896096 + GY13 / ANGSTROM 0.98077878 1.00760336 1.02496497 -0.00055387 2.11027460 + GZ13 / ANGSTROM -0.56703153 -0.56152197 -0.55504901 -0.00152396 2.13751646 + GX14 / ANGSTROM -1.63681482 -1.64984998 -1.65485295 0.00027141 2.18515845 + GY14 / ANGSTROM -2.46860183 -2.43571716 -2.42042304 0.00104318 2.36252050 + GZ14 / ANGSTROM 0.51090862 0.54060248 0.56261442 -0.00076893 3.08620002 + GX15 / ANGSTROM 2.57846472 2.57459733 2.57284498 -0.00013693 3.23619718 + GY15 / ANGSTROM -1.06323982 -1.06696476 -1.06876898 0.00017893 3.71738347 + GZ15 / ANGSTROM 0.70851178 0.69435582 0.68615353 -0.00008582 3.88096323 + GX16 / ANGSTROM 0.22621666 0.23993685 0.24950560 -0.00013188 4.15285972 + GY16 / ANGSTROM 2.96700287 2.97934416 2.98752322 -0.00004727 4.49547300 + GZ16 / ANGSTROM -0.95407803 -0.94936804 -0.94676309 0.00069877 4.81248631 + GX17 / ANGSTROM 3.89320760 3.89710996 3.90050889 -0.00013775 4.99116074 + GY17 / ANGSTROM 0.99349769 0.98011787 0.97512339 -0.00013990 5.12309561 + GZ17 / ANGSTROM 0.19034220 0.17103558 0.16645378 -0.00043504 5.59500658 + GX18 / ANGSTROM 2.70868731 2.72198403 2.73122981 0.00009391 5.62121210 + GY18 / ANGSTROM 3.02422278 3.02375666 3.02067710 0.00003168 6.32271377 + GZ18 / ANGSTROM -0.65444845 -0.65146317 -0.66026520 0.00022116 6.55140691 + GX19 / ANGSTROM -3.76100367 -3.74597077 -3.74840023 0.00075609 7.05894642 + GY19 / ANGSTROM -0.05693637 -0.07096349 -0.07429227 0.00053499 7.12445055 + GZ19 / ANGSTROM -0.44511841 -0.46020920 -0.47613388 0.00081807 7.26059798 + GX20 / ANGSTROM -4.35749617 -4.35832658 -4.36300093 0.00021335 7.40712945 + GY20 / ANGSTROM 1.06221402 1.03003074 1.01697816 -0.00062969 7.49252927 + GZ20 / ANGSTROM 0.82131736 0.80860033 0.79973766 -0.00023389 8.49434802 + GX21 / ANGSTROM -3.85777301 -3.85384010 -3.84967604 -0.00008101 8.66050429 + GY21 / ANGSTROM 1.67369895 1.66167879 1.65991177 0.00029529 9.02736456 + GZ21 / ANGSTROM -0.78574731 -0.78773059 -0.78862284 0.00013083 11.18923716 + Convergence: 0.00000000 (line search) 0.13421477 0.00381077 (total) Geometry written to block 7 of record 700 @@ -3540,62 +3540,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.946156321 -0.320426991 0.615574537 - 2 C 6.00 1.478914462 3.992234050 -1.125570143 - 3 C 6.00 5.339131882 1.842922290 0.063294352 - 4 C 6.00 4.098933308 4.010148199 -0.816399614 - 5 C 6.00 -6.894309095 1.725601472 -0.029666515 - 6 C 6.00 1.298837055 -0.385091068 0.314327129 - 7 C 6.00 0.090581292 1.817356905 -0.573325471 - 8 O 8.00 1.196342833 -4.687254943 1.774156458 - 9 O 8.00 -3.610723874 2.286782005 3.173644873 - 10 O 8.00 -2.514736718 -2.897468529 0.563766882 - 11 C 6.00 0.063580009 -2.807712065 0.958978063 - 12 C 6.00 -4.263883857 2.010554940 0.969874840 - 13 O 8.00 -2.526103762 1.937319900 -1.048547035 - 14 H 1.00 -3.127019608 -4.576342108 1.062546874 - 15 H 1.00 4.863664413 -2.020113678 1.297340878 - 16 H 1.00 0.471479978 5.646804080 -1.788618037 - 17 H 1.00 7.373019899 1.842777457 0.313709049 - 18 H 1.00 5.162562920 5.709087740 -1.249352398 - 19 H 1.00 -7.085321698 -0.140257415 -0.900389535 - 20 H 1.00 -8.247594179 1.922732002 1.511031692 - 21 H 1.00 -7.276118565 3.137845572 -1.491135118 + 1 C 6.00 3.944938873 -0.320213661 0.615270420 + 2 C 6.00 1.478489106 3.991547404 -1.125828381 + 3 C 6.00 5.337642915 1.842792878 0.063671410 + 4 C 6.00 4.097815936 4.009588444 -0.815872030 + 5 C 6.00 -6.892467325 1.724954337 -0.029396580 + 6 C 6.00 1.298288194 -0.384678069 0.313916595 + 7 C 6.00 0.090405285 1.817203858 -0.573765325 + 8 O 8.00 1.195550918 -4.685769979 1.773504318 + 9 O 8.00 -3.608931626 2.286266457 3.172192578 + 10 O 8.00 -2.514570679 -2.895817782 0.564063879 + 11 C 6.00 0.063076591 -2.806416048 0.958609221 + 12 C 6.00 -4.262532235 2.009990119 0.968986823 + 13 O 8.00 -2.525573481 1.936903089 -1.048890614 + 14 H 1.00 -3.127218868 -4.573936660 1.063187176 + 15 H 1.00 4.861972383 -2.019680679 1.296642247 + 16 H 1.00 0.471497259 5.645600699 -1.789122958 + 17 H 1.00 7.370893578 1.842716160 0.314552055 + 18 H 1.00 5.161276338 5.708252444 -1.247720410 + 19 H 1.00 -7.083449868 -0.140392036 -0.899762637 + 20 H 1.00 -8.244876867 1.921810199 1.511285153 + 21 H 1.00 -7.274833413 3.136778641 -1.490281180 Bond lengths in Bohr (Angstrom) - 1- 3 2.631629614 1- 6 2.665188688 1-15 2.048306929 2- 4 2.638258154 2- 7 2.638661359 - ( 1.392598415) ( 1.410357111) ( 1.083917344) ( 1.396106087) ( 1.396319453) + 1- 3 2.631061252 1- 6 2.664531779 1-15 2.047780791 2- 4 2.637664016 2- 7 2.638052344 + ( 1.392297650) ( 1.410009490) ( 1.083638924) ( 1.395791682) ( 1.395997176) - 2-16 2.047476186 3- 4 2.647418009 3-17 2.049245717 4-18 2.050646636 5-12 2.828324297 - ( 1.083477734) ( 1.400953273) ( 1.084414129) ( 1.085155464) ( 1.496684758) + 2-16 2.046920756 3- 4 2.646841632 3-17 2.048670144 4-18 2.050097664 5-12 2.827467665 + ( 1.083183813) ( 1.400648267) ( 1.084109549) ( 1.084864960) ( 1.496231447) - 5-19 2.067866964 5-20 2.060095126 5-21 2.067873871 6- 7 2.664317211 6-11 2.794732060 - ( 1.094268069) ( 1.090155389) ( 1.094271724) ( 1.409895946) ( 1.478908511) + 5-19 2.067251436 5-20 2.059481489 5-21 2.067277317 6- 7 2.663689985 6-11 2.793956178 + ( 1.093942345) ( 1.089830666) ( 1.093956041) ( 1.409564032) ( 1.478497932) - 7-13 2.662192203 8-11 2.341014494 9-12 2.315064084 10-11 2.609974185 10-14 1.855340484 - ( 1.408771440) ( 1.238811516) ( 1.225079151) ( 1.381138855) ( 0.981803899) + 7-13 2.661468927 8-11 2.340624557 9-12 2.314657203 10-11 2.609199905 10-14 1.854870572 + ( 1.408388699) ( 1.238605171) ( 1.224863838) ( 1.380729124) ( 0.981555232) - 12-13 2.664445514 - ( 1.409963841) + 12-13 2.663493342 + ( 1.409459973) Bond angles - 1- 3- 4 119.65140133 1- 3-17 119.97689032 1- 6- 7 117.90818021 1- 6-11 115.72110727 + 1- 3- 4 119.65133518 1- 3-17 119.97639535 1- 6- 7 117.91170965 1- 6-11 115.72218375 - 2- 4- 3 119.90730070 2- 4-18 119.73426635 2- 7- 6 120.82860211 2- 7-13 116.27342641 + 2- 4- 3 119.90813475 2- 4-18 119.73860924 2- 7- 6 120.82810174 2- 7-13 116.27985550 - 3- 1- 6 121.46622511 3- 1-15 120.99035371 3- 4-18 120.35747142 4- 2- 7 120.23737667 + 3- 1- 6 121.46369007 3- 1-15 120.99634001 3- 4-18 120.35223456 4- 2- 7 120.23616845 - 4- 2-16 121.40593275 4- 3-17 120.37169192 5-12- 9 127.64950066 5-12-13 109.63875241 + 4- 2-16 121.40515730 4- 3-17 120.37225457 5-12- 9 127.64589970 5-12-13 109.65149218 - 6- 1-15 117.54337850 6- 7-13 122.85165235 6-11- 8 124.22369121 6-11-10 115.56382351 + 6- 1-15 117.53992272 6- 7-13 122.84589897 6-11- 8 124.22132019 6-11-10 115.56676582 - 7- 2-16 118.35649696 7- 6-11 126.36929950 7-13-12 120.46912893 8-11-10 120.20696915 + 7- 2-16 118.35846381 7- 6-11 126.36471750 7-13-12 120.46258539 8-11-10 120.20643665 - 9-12-13 122.71016440 11-10-14 108.44651252 12- 5-19 109.00345664 12- 5-20 109.69400107 + 9-12-13 122.70102180 11-10-14 108.45784294 12- 5-19 108.99945186 12- 5-20 109.69479586 - 12- 5-21 110.65137773 19- 5-20 109.91182760 19- 5-21 107.55253741 20- 5-21 109.99394556 + 12- 5-21 110.65372829 19- 5-20 109.91031174 19- 5-21 107.55512590 20- 5-21 109.99369016 BASIS DATA @@ -3929,18 +3929,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.49193599 + NUCLEAR REPULSION ENERGY 778.71052502 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.309E-02 0.447E-02 0.555E-02 0.612E-02 0.739E-02 0.905E-02 + 1 0.552E-03 0.181E-02 0.308E-02 0.446E-02 0.554E-02 0.611E-02 0.737E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.887 MB (compressed) written to integral file ( 31.9%) + 110.887 MB (compressed) written to integral file ( 32.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -3948,17 +3948,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43476172. AND WROTE 27222836. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.55 SEC - SORT2 READ 27222836. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.32 SEC + SORT1 READ 43476916. AND WROTE 27233528. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.59 SEC + SORT2 READ 27233528. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.40 SEC, REAL TIME: 2.20 SEC FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -3967,10 +3967,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99688 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99718 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -3991,53 +3991,53 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14578787 2141.945757 -0.23752 0.49141 -0.86761 0 start - 2 0.000D+00 0.297D-03 -648.14657101 2141.945118 -0.24325 0.49224 -0.85424 1 diag - 3 0.561D-03 0.395D-04 -648.14657199 2141.921246 -0.24560 0.49595 -0.87235 2 diag - 4 0.112D-03 0.551D-04 -648.14658081 2141.948084 -0.23958 0.49161 -0.85720 3 diag - 5 0.618D-04 0.156D-04 -648.14658144 2141.939270 -0.24431 0.49375 -0.86082 4 diag - 6 0.219D-04 0.725D-05 -648.14658163 2141.940318 -0.24233 0.49304 -0.85995 5 diag - 7 0.816D-05 0.141D-05 -648.14658164 2141.940443 -0.24259 0.49306 -0.86007 6 diag - 8 0.222D-05 0.452D-06 -648.14658164 2141.940903 -0.24246 0.49304 -0.86013 7 orth - 9 0.909D-06 0.373D-06 -648.14658164 2141.940200 -0.24262 0.49314 -0.86003 0 orth + 1 0.000D+00 0.000D+00 -648.49500939 2142.431944 -0.23801 0.49201 -0.86762 0 start + 2 0.000D+00 0.288D-03 -648.49574359 2142.431868 -0.24336 0.49259 -0.85454 1 diag + 3 0.544D-03 0.387D-04 -648.49574400 2142.407775 -0.24579 0.49645 -0.87263 2 diag + 4 0.109D-03 0.551D-04 -648.49575287 2142.434115 -0.23988 0.49213 -0.85756 3 diag + 5 0.611D-04 0.148D-04 -648.49575343 2142.425870 -0.24444 0.49412 -0.86105 4 diag + 6 0.210D-04 0.715D-05 -648.49575362 2142.426882 -0.24252 0.49347 -0.86020 5 diag + 7 0.798D-05 0.134D-05 -648.49575363 2142.426950 -0.24276 0.49349 -0.86031 6 diag + 8 0.215D-05 0.462D-06 -648.49575363 2142.427409 -0.24263 0.49346 -0.86036 7 orth + 9 0.904D-06 0.370D-06 -648.49575363 2142.426735 -0.24279 0.49357 -0.86027 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146581637295 - Nuclear energy 778.49193599 - One-electron energy -2428.28617594 - Two-electron energy 1070.97010004 - SCF exchange energy -82.22389662 Factor= 0.2000 - Density functional -69.32244172 B88=-82.67666033 DIRAC=-74.58519377 LYP= -3.26382389 VWN5= -6.23543911 - Virial quotient -1.00513433 - !RKS STATE 1.1 Dipole moment -0.24262360 0.49313892 -0.86002734 - Dipole moment /Debye -0.61664729 1.25335201 -2.18582828 + !RKS STATE 1.1 Energy -648.495753627441 + Nuclear energy 778.71052502 + One-electron energy -2428.74309766 + Two-electron energy 1071.21336765 + SCF exchange energy -82.23019698 Factor= 0.2000 + Density functional -69.67654864 B88=-82.68249278 DIRAC=-74.59100924 LYP= -3.26407592 VWN3= -8.07353477 + Virial quotient -1.00562814 + !RKS STATE 1.1 Dipole moment -0.24279267 0.49356573 -0.86026812 + Dipole moment /Debye -0.61707701 1.25443678 -2.18644025 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198235 -19.194764 -19.148481 -19.147493 -10.337897 -10.333795 -10.272164 -10.222152 -10.210045 -10.206239 + -19.201881 -19.198415 -19.152016 -19.151059 -10.341625 -10.337505 -10.275833 -10.225758 -10.213658 -10.209849 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204081 -10.201689 -10.194845 -1.119981 -1.109991 -1.036477 -1.027287 -0.878408 -0.788408 -0.782219 + -10.207691 -10.205293 -10.198388 -1.123741 -1.113754 -1.040122 -1.030937 -0.882059 -0.792039 -0.785855 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747711 -0.680077 -0.643374 -0.609916 -0.587923 -0.528717 -0.506660 -0.495359 -0.482784 -0.469930 + -0.751313 -0.683716 -0.647020 -0.613527 -0.591563 -0.532307 -0.510253 -0.498938 -0.486383 -0.473510 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467683 -0.456381 -0.450304 -0.446666 -0.414769 -0.405617 -0.400308 -0.390151 -0.379496 -0.365925 + -0.471239 -0.459958 -0.453894 -0.450215 -0.418293 -0.409153 -0.403842 -0.393695 -0.383030 -0.369433 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360419 -0.322048 -0.309689 -0.285345 -0.281530 -0.270119 -0.257262 -0.061160 -0.016296 + -0.363943 -0.325593 -0.313210 -0.288840 -0.285006 -0.273600 -0.260746 -0.064558 -0.019654 - HOMO 47.1 -0.257262 = -7.0005eV - LUMO 48.1 -0.061160 = -1.6643eV - LUMO-HOMO 0.196102 = 5.3362eV + HOMO 47.1 -0.260746 = -7.0953eV + LUMO 48.1 -0.064558 = -1.7567eV + LUMO-HOMO 0.196189 = 5.3386eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.43 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.48 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -4046,46 +4046,46 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS INT - CPU TIMES * 390.90 23.37 23.98 25.30 25.83 24.57 25.88 22.35 8.49 - REAL TIME * 477.40 SEC + CPU TIMES * 665.01 40.92 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 821.43 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 390.8 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 664.8 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14658164 - C 2.0882159884 -0.1695626607 0.3257480156 - C 0.7826078272 2.1125992724 -0.5956260670 - C 2.8253469078 0.9752324740 0.0334939285 - C 2.1690620879 2.1220790315 -0.4320200693 - C -3.6483112449 0.9131489710 -0.0156988434 - C 0.6873149677 -0.2037814167 0.1663347527 - C 0.0479335553 0.9617038546 -0.3033907726 - O 0.6330773613 -2.4803884884 0.9388431630 - O -1.9107127820 1.2101129191 1.6794205361 - O -1.3307413578 -1.5332743095 0.2983325852 - C 0.0336450919 -1.4857772340 0.5074693349 - C -2.2563501592 1.0639398516 0.5132356609 - O -1.3367565383 1.0251855377 -0.5548671934 - H -1.6547475087 -2.4216959440 0.5622755894 - H 2.5737403596 -1.0689981178 0.6865232247 - H 0.2494964587 2.9881600227 -0.9464959010 - H 3.9016340920 0.9751558313 0.1660076789 - H 2.7319106371 3.0211191160 -0.6611288153 - H -3.7493907609 -0.0742210275 -0.4764656212 - H -4.3644388687 1.0174659545 0.7996035334 - H -3.8503561144 1.6604763620 -0.7890747202 + KS-SCF000/6-31G ENERGY=-648.49575363 + C 2.0875717424 -0.1694497717 0.3255870838 + C 0.7823827388 2.1122359147 -0.5957627203 + C 2.8245589806 0.9751639922 0.0336934588 + C 2.1684708002 2.1217828221 -0.4317408836 + C -3.6473366222 0.9128065219 -0.0155560001 + C 0.6870245230 -0.2035628670 0.1661175076 + C 0.0478404161 0.9616228659 -0.3036235332 + O 0.6326582981 -2.4796026796 0.9384980651 + O -1.9097643654 1.2098401028 1.6786520146 + O -1.3306534935 -1.5324007718 0.2984897493 + C 0.0333786946 -1.4850914115 0.5072741523 + C -2.2556349114 1.0636409615 0.5127657428 + O -1.3364759258 1.0249649707 -0.5550490078 + H -1.6548529523 -2.4204230361 0.5626144223 + H 2.5728449760 -1.0687689848 0.6861535251 + H 0.2495056038 2.9875232213 -0.9467630935 + H 3.9005088914 0.9751233944 0.1664537784 + H 2.7312298075 3.0206770965 -0.6602652044 + H -3.7484002315 -0.0742922657 -0.4761338811 + H -4.3630009291 1.0169781575 0.7997376593 + H -3.8496760412 1.6599117667 -0.7886228353 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -4104,29 +4104,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000026923 -0.000044926 -0.000274182 - 2 0.000299788 0.000163954 0.000197102 - 3 -0.000028791 0.000113673 0.000238555 - 4 -0.000177430 -0.000073225 0.000048334 - 5 0.000231285 -0.000445362 0.000079818 - 6 -0.000419405 0.000085475 0.000293639 - 7 -0.000365907 -0.000843739 -0.001544266 - 8 -0.000789004 0.001013246 -0.000599775 - 9 -0.000024587 0.000113232 0.000333501 - 10 -0.000270498 -0.000140069 0.000030565 - 11 0.000642721 -0.000759375 0.001135397 - 12 -0.000467164 0.000390255 0.000654159 - 13 0.001185351 0.000085789 -0.000781746 - 14 0.000355689 0.000299148 -0.000194962 - 15 0.000185075 -0.000048994 -0.000060959 - 16 -0.000012876 -0.000005470 0.000389223 - 17 -0.000070537 0.000033885 -0.000024198 - 18 0.000054358 -0.000009549 0.000014289 - 19 -0.000195902 0.000372637 0.000040775 - 20 0.000016945 -0.000225814 -0.000170288 - 21 -0.000122188 -0.000074770 0.000195020 - - Nuclear force contribution to virial = -0.005416587 + 1 -0.000036108 -0.000048202 -0.000277187 + 2 0.000305755 0.000152522 0.000191852 + 3 -0.000026846 0.000119294 0.000239305 + 4 -0.000200926 -0.000079349 0.000038893 + 5 0.000231955 -0.000443477 0.000083764 + 6 -0.000411608 0.000091230 0.000299044 + 7 -0.000389348 -0.000841087 -0.001536056 + 8 -0.000793284 0.001014824 -0.000601374 + 9 -0.000030008 0.000110299 0.000283241 + 10 -0.000234218 -0.000139696 0.000028164 + 11 0.000613462 -0.000767501 0.001138429 + 12 -0.000440466 0.000387631 0.000658070 + 13 0.001172733 0.000082802 -0.000744414 + 14 0.000355360 0.000296105 -0.000189781 + 15 0.000188365 -0.000060736 -0.000066622 + 16 -0.000012349 -0.000002685 0.000380835 + 17 -0.000068171 0.000032825 -0.000021407 + 18 0.000071982 0.000013701 0.000025704 + 19 -0.000193408 0.000378920 0.000047806 + 20 0.000020906 -0.000228312 -0.000174541 + 21 -0.000123778 -0.000069107 0.000196275 + + Nuclear force contribution to virial = -0.005661168 Reading points 1 to 7 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -4137,71 +4137,71 @@ Optimization point 7 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14643625 -648.14658164 0.00000000 - GX1 / ANGSTROM 2.08902206 2.08821599 2.08790686 -0.00005088 -0.00000000 - GY1 / ANGSTROM -0.17026590 -0.16956266 -0.16848783 -0.00008490 -0.00000000 - GZ1 / ANGSTROM 0.33015352 0.32574802 0.32742486 -0.00051813 -0.00000000 - GX2 / ANGSTROM 0.77635492 0.78260783 0.78179877 0.00056652 0.00000000 - GY2 / ANGSTROM 2.10646890 2.11259927 2.11192539 0.00030983 0.00000000 - GZ2 / ANGSTROM -0.59803849 -0.59562607 -0.59648119 0.00037247 0.00000000 - GX3 / ANGSTROM 2.82175328 2.82534691 2.82493653 -0.00005441 0.01273989 - GY3 / ANGSTROM 0.97728882 0.97523247 0.97611035 0.00021481 0.02547441 - GZ3 / ANGSTROM 0.03864438 0.03349393 0.03355674 0.00045080 0.03517438 - GX4 / ANGSTROM 2.16234854 2.16906209 2.16820143 -0.00033529 0.04459739 - GY4 / ANGSTROM 2.12230328 2.12207903 2.12189854 -0.00013838 0.04877086 - GZ4 / ANGSTROM -0.42777681 -0.43202007 -0.43340199 0.00009134 0.05725350 - GX5 / ANGSTROM -3.64795866 -3.64831124 -3.65013704 0.00043707 0.06969913 - GY5 / ANGSTROM 0.92153252 0.91314897 0.91823789 -0.00084161 0.07682704 - GZ5 / ANGSTROM -0.00950054 -0.01569884 -0.01729599 0.00015083 0.09735182 - GX6 / ANGSTROM 0.68887299 0.68731497 0.68753143 -0.00079256 0.11161812 - GY6 / ANGSTROM -0.21076527 -0.20378142 -0.20358545 0.00016152 0.17907539 - GZ6 / ANGSTROM 0.16425841 0.16633475 0.16774267 0.00055490 0.20434260 - GX7 / ANGSTROM 0.04760814 0.04793356 0.04662940 -0.00069146 0.21730470 - GY7 / ANGSTROM 0.95184709 0.96170385 0.96221167 -0.00159444 0.26144905 - GZ7 / ANGSTROM -0.30910198 -0.30339077 -0.29985824 -0.00291824 0.26709124 - GX8 / ANGSTROM 0.63870746 0.63307736 0.63894362 -0.00149100 0.27174674 - GY8 / ANGSTROM -2.48527851 -2.48038849 -2.48290101 0.00191476 0.30780925 - GZ8 / ANGSTROM 0.94335985 0.93884316 0.93418324 -0.00113341 0.32152128 - GX9 / ANGSTROM -1.90020638 -1.91071278 -1.91476363 -0.00004646 0.33977805 - GY9 / ANGSTROM 1.24992083 1.21011292 1.19794795 0.00021398 0.35564496 - GZ9 / ANGSTROM 1.66991468 1.67942054 1.68206108 0.00063023 0.36968338 - GX10 / ANGSTROM -1.32512912 -1.33074136 -1.32723169 -0.00051117 0.42499194 - GY10 / ANGSTROM -1.54772059 -1.53327431 -1.53822447 -0.00026469 0.46220981 - GZ10 / ANGSTROM 0.28305777 0.29833259 0.29945764 0.00005776 0.51851486 - GX11 / ANGSTROM 0.03827336 0.03364509 0.03637728 0.00121457 0.57485080 - GY11 / ANGSTROM -1.49446621 -1.48577723 -1.48811333 -0.00143501 0.72549868 - GZ11 / ANGSTROM 0.50408427 0.50746933 0.50596921 0.00214559 0.85202534 - GX12 / ANGSTROM -2.25327935 -2.25635016 -2.25847017 -0.00088281 1.07020583 - GY12 / ANGSTROM 1.07748584 1.06393985 1.06068953 0.00073748 1.15942268 - GZ12 / ANGSTROM 0.50956860 0.51323566 0.51472136 0.00123618 1.31459053 - GX13 / ANGSTROM -1.33885220 -1.33675654 -1.33815086 0.00223999 1.64914303 - GY13 / ANGSTROM 1.00709695 1.02518554 1.02675605 0.00016212 2.10643540 - GZ13 / ANGSTROM -0.56156603 -0.55486719 -0.54994026 -0.00147729 2.13628670 - GX14 / ANGSTROM -1.64905710 -1.65474751 -1.64943452 0.00067216 2.18353493 - GY14 / ANGSTROM -2.43803567 -2.42169594 -2.42673609 0.00056531 2.36117859 - GZ14 / ANGSTROM 0.53962862 0.56227559 0.56699328 -0.00036843 3.08321637 - GX15 / ANGSTROM 2.57562914 2.57374036 2.57349190 0.00034974 3.23191561 - GY15 / ANGSTROM -1.06707442 -1.06899812 -1.06753799 -0.00009258 3.71729982 - GZ15 / ANGSTROM 0.69499582 0.68652322 0.68917343 -0.00011520 3.87630733 - GX16 / ANGSTROM 0.23960375 0.24949646 0.24976253 -0.00002433 4.15591523 - GY16 / ANGSTROM 2.97962853 2.98816002 2.98644315 -0.00001034 4.49358701 - GZ16 / ANGSTROM -0.94929295 -0.94649590 -0.95180039 0.00073552 4.80880286 - GX17 / ANGSTROM 3.89793152 3.90163409 3.90111669 -0.00013330 4.98345181 - GY17 / ANGSTROM 0.98064946 0.97515583 0.97640917 0.00006403 5.11993379 - GZ17 / ANGSTROM 0.17175634 0.16600768 0.16641847 -0.00004573 5.58907518 - GX18 / ANGSTROM 2.72232864 2.73191064 2.73033103 0.00010272 5.61265511 - GY18 / ANGSTROM 3.02416002 3.02111912 3.02092977 -0.00001804 6.32601698 - GZ18 / ANGSTROM -0.65257054 -0.66112882 -0.66428448 0.00002700 6.55484223 - GX19 / ANGSTROM -3.74745317 -3.74939076 -3.75457686 -0.00037020 7.04367951 - GY19 / ANGSTROM -0.07042341 -0.07422103 -0.06908202 0.00070418 7.11372682 - GZ19 / ANGSTROM -0.45994152 -0.47646562 -0.47806348 0.00007705 7.25447630 - GX20 / ANGSTROM -4.35948178 -4.36443887 -4.36624967 0.00003202 7.39966987 - GY20 / ANGSTROM 1.03169399 1.01746595 1.02721597 -0.00042673 7.48093834 - GZ20 / ANGSTROM 0.80895382 0.79960353 0.79729051 -0.00032180 8.49508768 - GX21 / ANGSTROM -3.85483603 -3.85035611 -3.84583305 -0.00023090 8.65609634 - GY21 / ANGSTROM 1.66263376 1.66047636 1.66657274 -0.00014130 9.01835355 - GZ21 / ANGSTROM -0.78806722 -0.78907472 -0.79134646 0.00036853 11.16753590 - Convergence: 0.00000000 (line search) 0.05154235 0.00349335 (total) + E(KS-SCF000) / Hartree -648.49560660 -648.49575363 0.00000000 + GX1 / ANGSTROM 2.08838619 2.08757174 2.08728480 -0.00006823 -0.00000000 + GY1 / ANGSTROM -0.17015612 -0.16944977 -0.16833868 -0.00009109 -0.00000000 + GZ1 / ANGSTROM 0.32981666 0.32558708 0.32726978 -0.00052381 -0.00000000 + GX2 / ANGSTROM 0.77637689 0.78238274 0.78171847 0.00057779 0.00000000 + GY2 / ANGSTROM 2.10640869 2.11223591 2.11173900 0.00028822 0.00000000 + GZ2 / ANGSTROM -0.59798088 -0.59576272 -0.59645776 0.00036255 0.00000000 + GX3 / ANGSTROM 2.82117280 2.82455898 2.82427554 -0.00005073 0.01277054 + GY3 / ANGSTROM 0.97701630 0.97516399 0.97597057 0.00022543 0.02550190 + GZ3 / ANGSTROM 0.03836613 0.03369346 0.03363183 0.00045222 0.03521732 + GX4 / ANGSTROM 2.16201912 2.16847080 2.16782045 -0.00037970 0.04467255 + GY4 / ANGSTROM 2.12205402 2.12178282 2.12154074 -0.00014995 0.04887799 + GZ4 / ANGSTROM -0.42745129 -0.43174088 -0.43335361 0.00007350 0.05733146 + GX5 / ANGSTROM -3.64687006 -3.64733662 -3.64920440 0.00043833 0.06986911 + GY5 / ANGSTROM 0.92061207 0.91280652 0.91764859 -0.00083805 0.07696489 + GZ5 / ANGSTROM -0.00960882 -0.01555600 -0.01725855 0.00015829 0.09750578 + GX6 / ANGSTROM 0.68852464 0.68702452 0.68723893 -0.00077783 0.11172468 + GY6 / ANGSTROM -0.21024267 -0.20356287 -0.20322910 0.00017240 0.17946287 + GZ6 / ANGSTROM 0.16419458 0.16611751 0.16757257 0.00056511 0.20484640 + GX7 / ANGSTROM 0.04760103 0.04784042 0.04659690 -0.00073576 0.21784153 + GY7 / ANGSTROM 0.95219088 0.96162287 0.96234555 -0.00158942 0.26187449 + GZ7 / ANGSTROM -0.30908622 -0.30362353 -0.29995910 -0.00290272 0.26771629 + GX8 / ANGSTROM 0.63777219 0.63265830 0.63838460 -0.00149909 0.27236436 + GY8 / ANGSTROM -2.48420385 -2.47960268 -2.48203709 0.00191774 0.30848585 + GZ8 / ANGSTROM 0.94310599 0.93849807 0.93370612 -0.00113643 0.32226088 + GX9 / ANGSTROM -1.89963223 -1.90976437 -1.91414656 -0.00005671 0.34051661 + GY9 / ANGSTROM 1.24853754 1.20984010 1.19722517 0.00020843 0.35644639 + GZ9 / ANGSTROM 1.66957297 1.67865201 1.68159261 0.00053525 0.37045801 + GX10 / ANGSTROM -1.32544832 -1.33065349 -1.32731971 -0.00044261 0.42593645 + GY10 / ANGSTROM -1.54592262 -1.53240077 -1.53702426 -0.00026399 0.46315876 + GZ10 / ANGSTROM 0.28381565 0.29848975 0.29977723 0.00005322 0.51962583 + GX11 / ANGSTROM 0.03769847 0.03337869 0.03601164 0.00115927 0.57592347 + GY11 / ANGSTROM -1.49328970 -1.48509141 -1.48725218 -0.00145037 0.72748572 + GZ11 / ANGSTROM 0.50417388 0.50727415 0.50578531 0.00215132 0.85354945 + GX12 / ANGSTROM -2.25265519 -2.25563491 -2.25787747 -0.00083236 1.07241127 + GY12 / ANGSTROM 1.07678929 1.06364096 1.06023839 0.00073252 1.16216155 + GZ12 / ANGSTROM 0.50930011 0.51276574 0.51441418 0.00124357 1.31712195 + GX13 / ANGSTROM -1.33840628 -1.33647593 -1.33783549 0.00221614 1.65216853 + GY13 / ANGSTROM 1.00760336 1.02496497 1.02686149 0.00015647 2.11257862 + GZ13 / ANGSTROM -0.56152197 -0.55504901 -0.54995129 -0.00140674 2.14069269 + GX14 / ANGSTROM -1.64984998 -1.65485295 -1.64975496 0.00067153 2.18681604 + GY14 / ANGSTROM -2.43571716 -2.42042304 -2.42514044 0.00055956 2.36579355 + GZ14 / ANGSTROM 0.54060248 0.56261442 0.56744599 -0.00035863 3.08714798 + GX15 / ANGSTROM 2.57459733 2.57284498 2.57257213 0.00035596 3.23610717 + GY15 / ANGSTROM -1.06696476 -1.06876898 -1.06725219 -0.00011477 3.72173423 + GZ15 / ANGSTROM 0.69435582 0.68615353 0.68891215 -0.00012590 3.88157256 + GX16 / ANGSTROM 0.23993685 0.24950560 0.24992441 -0.00002334 4.16041306 + GY16 / ANGSTROM 2.97934416 2.98752322 2.98611950 -0.00000507 4.49881239 + GZ16 / ANGSTROM -0.94936804 -0.94676309 -0.95158709 0.00071967 4.81428398 + GX17 / ANGSTROM 3.89710996 3.90050889 3.90012875 -0.00012882 4.99547465 + GY17 / ANGSTROM 0.98011787 0.97512339 0.97621009 0.00006203 5.12919467 + GZ17 / ANGSTROM 0.17103558 0.16645378 0.16673203 -0.00004045 5.59626169 + GX18 / ANGSTROM 2.72198403 2.73122981 2.72991512 0.00013603 5.61912652 + GY18 / ANGSTROM 3.02375666 3.02067710 3.02026591 0.00002589 6.33396442 + GZ18 / ANGSTROM -0.65146317 -0.66026520 -0.66404066 0.00004857 6.56307997 + GX19 / ANGSTROM -3.74597077 -3.74840023 -3.75340264 -0.00036549 7.06456008 + GY19 / ANGSTROM -0.07096349 -0.07429227 -0.06940447 0.00071606 7.12186620 + GZ19 / ANGSTROM -0.46020920 -0.47613388 -0.47795793 0.00009034 7.26271620 + GX20 / ANGSTROM -4.35832658 -4.36300093 -4.36499878 0.00003951 7.41143568 + GY20 / ANGSTROM 1.03003074 1.01697816 1.02640821 -0.00043145 7.50239301 + GZ20 / ANGSTROM 0.80860033 0.79973766 0.79724070 -0.00032983 8.50197308 + GX21 / ANGSTROM -3.85384010 -3.84967604 -3.84515174 -0.00023391 8.66329903 + GY21 / ANGSTROM 1.66167879 1.65991177 1.66578521 -0.00013059 9.04711361 + GZ21 / ANGSTROM -0.78773059 -0.78862284 -0.79099451 0.00037091 11.20379327 + Convergence: 0.00000000 (line search) 0.05142899 0.00346955 (total) Geometry written to block 8 of record 700 @@ -4223,62 +4223,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.945572160 -0.318395847 0.618743317 - 2 C 6.00 1.477385568 3.990960596 -1.127186101 - 3 C 6.00 5.338356383 1.844581236 0.063413047 - 4 C 6.00 4.097306909 4.009807124 -0.819011070 - 5 C 6.00 -6.897759339 1.735218137 -0.032684686 - 6 C 6.00 1.299246117 -0.384720742 0.316987704 - 7 C 6.00 0.088116797 1.818316540 -0.566649951 - 8 O 8.00 1.207428454 -4.692002912 1.765350477 - 9 O 8.00 -3.618378868 2.263793554 3.178634773 - 10 O 8.00 -2.508104409 -2.906822975 0.565892934 - 11 C 6.00 0.068743092 -2.812126641 0.956143229 - 12 C 6.00 -4.267890088 2.004412731 0.972682399 - 13 O 8.00 -2.528738652 1.940287733 -1.039236478 - 14 H 1.00 -3.116979521 -4.585866599 1.071462021 - 15 H 1.00 4.863194890 -2.017354442 1.302349040 - 16 H 1.00 0.471982780 5.643559661 -1.798642065 - 17 H 1.00 7.372042159 1.845145919 0.314485333 - 18 H 1.00 5.159577897 5.708729929 -1.255315736 - 19 H 1.00 -7.095122004 -0.130546095 -0.903409047 - 20 H 1.00 -8.251016096 1.941156852 1.506660710 - 21 H 1.00 -7.267571212 3.149366058 -1.495428090 + 1 C 6.00 3.944396638 -0.318114006 0.618450254 + 2 C 6.00 1.477233815 3.990608369 -1.127141812 + 3 C 6.00 5.337107288 1.844317090 0.063554951 + 4 C 6.00 4.096586945 4.009130975 -0.818919638 + 5 C 6.00 -6.895996917 1.734104515 -0.032613926 + 6 C 6.00 1.298693355 -0.384047348 0.316666274 + 7 C 6.00 0.088055389 1.818569538 -0.566840542 + 8 O 8.00 1.206372068 -4.690370345 1.764448845 + 9 O 8.00 -3.617212770 2.262427694 3.177749503 + 10 O 8.00 -2.508270745 -2.904554914 0.566496864 + 11 C 6.00 0.068052131 -2.810499312 0.955795714 + 12 C 6.00 -4.266770056 2.003560190 0.972101916 + 13 O 8.00 -2.528142682 1.940486987 -1.039257323 + 14 H 1.00 -3.117585060 -4.582851261 1.072317513 + 15 H 1.00 4.861456772 -2.016814349 1.301855284 + 16 H 1.00 0.472288698 5.642948043 -1.798238997 + 17 H 1.00 7.370175224 1.844769708 0.315077867 + 18 H 1.00 5.158791939 5.707475421 -1.254854991 + 19 H 1.00 -7.092903043 -0.131155436 -0.903209596 + 20 H 1.00 -8.248652249 1.939630413 1.506566592 + 21 H 1.00 -7.266283725 3.147877844 -1.494762989 Bond lengths in Bohr (Angstrom) - 1- 3 2.631864255 1- 6 2.664300466 1-15 2.048367293 2- 4 2.638051341 2- 7 2.639062463 - ( 1.392722581) ( 1.409887084) ( 1.083949287) ( 1.395996646) ( 1.396531709) + 1- 3 2.631284857 1- 6 2.663675400 1-15 2.047834119 2- 4 2.637490249 2- 7 2.638466770 + ( 1.392415977) ( 1.409556314) ( 1.083667143) ( 1.395699729) ( 1.396216481) - 2-16 2.047625832 3- 4 2.647088828 3-17 2.049125533 4-18 2.050638952 5-12 2.828328302 - ( 1.083556923) ( 1.400779078) ( 1.084350531) ( 1.085151397) ( 1.496686877) + 2-16 2.047074135 3- 4 2.646520598 3-17 2.048567601 4-18 2.050047057 5-12 2.827524389 + ( 1.083264978) ( 1.400478384) ( 1.084055286) ( 1.084838180) ( 1.496261464) - 5-19 2.068378375 5-20 2.059926904 5-21 2.067895894 6- 7 2.664774474 6-11 2.795524438 - ( 1.094538696) ( 1.090066370) ( 1.094283378) ( 1.410137919) ( 1.479327820) + 5-19 2.067825797 5-20 2.059367381 5-21 2.067304339 6- 7 2.664160230 6-11 2.794751044 + ( 1.094246284) ( 1.089770283) ( 1.093970341) ( 1.409812875) ( 1.478918557) - 7-13 2.661981864 8-11 2.342083584 9-12 2.314167046 10-11 2.607950485 10-14 1.856210251 - ( 1.408660133) ( 1.239377254) ( 1.224604459) ( 1.380067959) ( 0.982264160) + 7-13 2.661303031 8-11 2.341710330 9-12 2.313831958 10-11 2.607266694 10-14 1.855747043 + ( 1.408300910) ( 1.239179736) ( 1.224427138) ( 1.379706112) ( 0.982019041) - 12-13 2.660183696 - ( 1.407708584) + 12-13 2.659392668 + ( 1.407289990) Bond angles - 1- 3- 4 119.63474823 1- 3-17 119.97263102 1- 6- 7 117.93087022 1- 6-11 115.65303129 + 1- 3- 4 119.63377323 1- 3-17 119.97180873 1- 6- 7 117.93423568 1- 6-11 115.65494418 - 2- 4- 3 119.91484469 2- 4-18 119.70425310 2- 7- 6 120.78290848 2- 7-13 116.23613621 + 2- 4- 3 119.91638958 2- 4-18 119.70546688 2- 7- 6 120.78202164 2- 7-13 116.24286649 - 3- 1- 6 121.47936113 3- 1-15 120.99754546 3- 4-18 120.37995920 4- 2- 7 120.25679261 + 3- 1- 6 121.47778466 3- 1-15 121.00114290 3- 4-18 120.37713837 4- 2- 7 120.25529351 - 4- 2-16 121.34405602 4- 3-17 120.39261716 5-12- 9 127.62440575 5-12-13 109.67977897 + 4- 2-16 121.34462319 4- 3-17 120.39441531 5-12- 9 127.62003380 5-12-13 109.68882250 - 6- 1-15 117.52308506 6- 7-13 122.92502094 6-11- 8 124.19067462 6-11-10 115.60954003 + 6- 1-15 117.52106103 6- 7-13 122.91932792 6-11- 8 124.18766009 6-11-10 115.61286713 - 7- 2-16 118.39910986 7- 6-11 126.41442674 7-13-12 120.63213166 8-11-10 120.19489407 + 7- 2-16 118.40003507 7- 6-11 126.40918159 7-13-12 120.63168601 8-11-10 120.19462735 - 9-12-13 122.69395156 11-10-14 108.43308628 12- 5-19 108.91817078 12- 5-20 109.61516387 + 9-12-13 122.68927880 11-10-14 108.44347548 12- 5-19 108.91168028 12- 5-20 109.61372272 - 12- 5-21 110.64875380 19- 5-20 110.00355211 19- 5-21 107.57947487 20- 5-21 110.04410684 + 12- 5-21 110.65262112 19- 5-20 110.00793217 19- 5-21 107.58065194 20- 5-21 110.04265844 BASIS DATA @@ -4612,12 +4612,12 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.41998402 + NUCLEAR REPULSION ENERGY 778.63147353 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.309E-02 0.448E-02 0.555E-02 0.612E-02 0.738E-02 0.905E-02 + 1 0.551E-03 0.181E-02 0.308E-02 0.447E-02 0.554E-02 0.611E-02 0.737E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 @@ -4631,17 +4631,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43474846. AND WROTE 27208446. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.52 SEC - SORT2 READ 27208446. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.32 SEC + SORT1 READ 43475770. AND WROTE 27218676. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.60 SEC + SORT2 READ 27218676. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.42 SEC, REAL TIME: 2.14 SEC FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -4650,10 +4650,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98798 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.7 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98826 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -4674,53 +4674,53 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14648543 2141.784957 -0.24407 0.50188 -0.86281 0 start - 2 0.000D+00 0.103D-03 -648.14657329 2141.801472 -0.24069 0.49731 -0.85681 1 diag - 3 0.219D-03 0.240D-04 -648.14656796 2141.770531 -0.24722 0.50455 -0.87184 2 diag - 4 0.684D-04 0.493D-04 -648.14657562 2141.790222 -0.24129 0.50002 -0.85962 3 diag - 5 0.494D-04 0.633D-05 -648.14657573 2141.790307 -0.24270 0.49980 -0.86109 4 diag - 6 0.937D-05 0.284D-05 -648.14657575 2141.791140 -0.24202 0.49984 -0.86094 5 diag - 7 0.364D-05 0.935D-06 -648.14657576 2141.790372 -0.24228 0.49990 -0.86090 6 diag - 8 0.132D-05 0.344D-06 -648.14657576 2141.790472 -0.24224 0.49987 -0.86091 7 orth - 9 0.446D-06 0.119D-06 -648.14657576 2141.790465 -0.24223 0.49992 -0.86089 0 orth + 1 0.000D+00 0.000D+00 -648.49566152 2142.258424 -0.24389 0.50225 -0.86316 0 start + 2 0.000D+00 0.106D-03 -648.49575399 2142.273024 -0.24079 0.49774 -0.85713 1 diag + 3 0.221D-03 0.237D-04 -648.49574888 2142.243895 -0.24705 0.50501 -0.87196 2 diag + 4 0.677D-04 0.486D-04 -648.49575631 2142.263096 -0.24126 0.50044 -0.85991 3 diag + 5 0.487D-04 0.625D-05 -648.49575641 2142.262794 -0.24272 0.50022 -0.86137 4 diag + 6 0.937D-05 0.294D-05 -648.49575644 2142.263601 -0.24203 0.50027 -0.86121 5 diag + 7 0.371D-05 0.908D-06 -648.49575644 2142.262883 -0.24227 0.50033 -0.86117 6 diag + 8 0.129D-05 0.338D-06 -648.49575644 2142.262997 -0.24223 0.50030 -0.86118 7 orth + 9 0.448D-06 0.124D-06 -648.49575644 2142.262980 -0.24222 0.50036 -0.86116 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146575756858 - Nuclear energy 778.41998402 - One-electron energy -2428.13838993 - Two-electron energy 1070.89523225 - SCF exchange energy -82.22536402 Factor= 0.2000 - Density functional -69.32340209 B88=-82.67777377 DIRAC=-74.58642346 LYP= -3.26388486 VWN5= -6.23549665 - Virial quotient -1.00512732 - !RKS STATE 1.1 Dipole moment -0.24222621 0.49992371 -0.86089429 - Dipole moment /Debye -0.61563729 1.27059610 -2.18803172 + !RKS STATE 1.1 Energy -648.495756443031 + Nuclear energy 778.63147353 + One-electron energy -2428.58134928 + Two-electron energy 1071.13148998 + SCF exchange energy -82.23145887 Factor= 0.2000 + Density functional -69.67737067 B88=-82.68344512 DIRAC=-74.59206605 LYP= -3.26412762 VWN3= -8.07358700 + Virial quotient -1.00562238 + !RKS STATE 1.1 Dipole moment -0.24222201 0.50035585 -0.86116253 + Dipole moment /Debye -0.61562662 1.27169442 -2.18871347 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198406 -19.194999 -19.148067 -19.147367 -10.337875 -10.333611 -10.272381 -10.222186 -10.210023 -10.206156 + -19.202054 -19.198649 -19.151614 -19.150939 -10.341607 -10.337330 -10.276056 -10.225801 -10.213643 -10.209771 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204135 -10.201680 -10.194801 -1.120220 -1.110549 -1.036601 -1.027084 -0.878504 -0.788469 -0.782373 + -10.207749 -10.205288 -10.198351 -1.123963 -1.114274 -1.040233 -1.030731 -0.882152 -0.792096 -0.786002 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747710 -0.680154 -0.643711 -0.610022 -0.588076 -0.528636 -0.506699 -0.495304 -0.482855 -0.469958 + -0.751309 -0.683792 -0.647345 -0.613631 -0.591712 -0.532226 -0.510295 -0.498874 -0.486454 -0.473530 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467754 -0.456510 -0.450354 -0.446660 -0.414783 -0.405550 -0.400301 -0.390157 -0.379732 -0.365860 + -0.471308 -0.460080 -0.453936 -0.450207 -0.418304 -0.409081 -0.403840 -0.393696 -0.383269 -0.369361 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360380 -0.321988 -0.309896 -0.285244 -0.281315 -0.270118 -0.257220 -0.061106 -0.016288 + -0.363903 -0.325539 -0.313418 -0.288744 -0.284795 -0.273599 -0.260701 -0.064512 -0.019655 - HOMO 47.1 -0.257220 = -6.9993eV - LUMO 48.1 -0.061106 = -1.6628eV - LUMO-HOMO 0.196114 = 5.3365eV + HOMO 47.1 -0.260701 = -7.0940eV + LUMO 48.1 -0.064512 = -1.7555eV + LUMO-HOMO 0.196189 = 5.3386eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.34 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.38 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -4729,47 +4729,47 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS INT - CPU TIMES * 447.67 22.73 23.37 23.98 25.30 25.83 24.57 25.88 22.35 8.49 - REAL TIME * 540.51 SEC + CPU TIMES * 764.38 40.89 40.92 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 927.99 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 447.6 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 764.2 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14657576 - C 2.0879068637 -0.1684878257 0.3274248616 - C 0.7817987713 2.1119253892 -0.5964811948 - C 2.8249365311 0.9761103501 0.0335567395 - C 2.1682014346 2.1218985426 -0.4334019920 - C -3.6501370356 0.9182378908 -0.0172959910 - C 0.6875314338 -0.2035854484 0.1677426683 - C 0.0466294009 0.9622116715 -0.2998582394 - O 0.6389436191 -2.4829010057 0.9341832381 - O -1.9147636303 1.1979479548 1.6820610778 - O -1.3272316911 -1.5382244692 0.2994576432 - C 0.0363772775 -1.4881133275 0.5059692055 - C -2.2584701650 1.0606895344 0.5147213570 - O -1.3381508623 1.0267560473 -0.5499402591 - H -1.6494345236 -2.4267360880 0.5669932821 - H 2.5734918986 -1.0675379933 0.6891734299 - H 0.2497625303 2.9864431504 -0.9518003882 - H 3.9011166945 0.9764091676 0.1664184709 - H 2.7303310309 3.0209297710 -0.6642844777 - H -3.7545768596 -0.0690820181 -0.4780634780 - H -4.3662496688 1.0272159653 0.7972905094 - H -3.8458330502 1.6665727408 -0.7913464632 + KS-SCF000/6-31G ENERGY=-648.49575644 + C 2.0872848043 -0.1683386821 0.3272697794 + C 0.7817184673 2.1117389990 -0.5964577584 + C 2.8242755386 0.9759705705 0.0336318316 + C 2.1678204460 2.1215407401 -0.4333536084 + C -3.6492044017 0.9176485871 -0.0172585462 + C 0.6872389251 -0.2032291037 0.1675725749 + C 0.0465969048 0.9623455527 -0.2999590961 + O 0.6383846042 -2.4820370883 0.9337061153 + O -1.9141465578 1.1972251729 1.6815926126 + O -1.3273197122 -1.5370242630 0.2997772292 + C 0.0360116368 -1.4872521818 0.5057853082 + C -2.2578774697 1.0602383893 0.5144141785 + O -1.3378354882 1.0268614880 -0.5499512897 + H -1.6497549609 -2.4251404393 0.5674459885 + H 2.5725721262 -1.0672521884 0.6889121456 + H 0.2499244150 2.9861194958 -0.9515870934 + H 3.9001287550 0.9762100851 0.1667320262 + H 2.7299151200 3.0202659136 -0.6640406620 + H -3.7534026362 -0.0694044677 -0.4779579334 + H -4.3649987750 1.0264082085 0.7972407043 + H -3.8451517415 1.6657852118 -0.7909945068 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -4788,29 +4788,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000461240 -0.000163454 -0.000121349 - 2 0.000490253 0.000147567 0.000157913 - 3 0.000022550 0.000200560 0.000018635 - 4 -0.000247062 -0.000103648 0.000147461 - 5 0.000046372 -0.000311868 0.000120205 - 6 0.000099564 0.000244596 0.000170117 - 7 -0.000727348 -0.000731375 -0.001213922 - 8 -0.000558758 0.000460381 -0.000435736 - 9 -0.000157224 0.000033751 -0.000737355 - 10 0.000383424 0.000088745 -0.000066914 - 11 -0.000063064 -0.000499828 0.000628541 - 12 0.000014366 0.000229094 0.000624217 - 13 0.000598010 0.000303287 0.000368423 - 14 0.000251979 -0.000003938 0.000108787 - 15 0.000209411 -0.000072177 0.000022874 - 16 0.000134905 0.000036179 0.000134650 - 17 -0.000110683 0.000018173 -0.000020448 - 18 0.000004155 0.000024748 0.000049091 - 19 -0.000013759 0.000243378 -0.000022905 - 20 0.000174693 -0.000093035 -0.000087848 - 21 -0.000090546 -0.000051137 0.000155564 - - Nuclear force contribution to virial = -0.009628552 + 1 -0.000459360 -0.000165374 -0.000131417 + 2 0.000485011 0.000145534 0.000169099 + 3 0.000032072 0.000209987 0.000028879 + 4 -0.000222166 -0.000101055 0.000129992 + 5 0.000042537 -0.000305304 0.000115681 + 6 0.000103120 0.000248152 0.000176530 + 7 -0.000732217 -0.000730996 -0.001219839 + 8 -0.000549743 0.000447637 -0.000432260 + 9 -0.000155610 0.000036978 -0.000709676 + 10 0.000387184 0.000098326 -0.000071146 + 11 -0.000082353 -0.000496538 0.000627719 + 12 0.000019236 0.000219918 0.000601706 + 13 0.000589055 0.000294992 0.000363558 + 14 0.000249419 -0.000009922 0.000114628 + 15 0.000216499 -0.000077835 0.000020819 + 16 0.000131926 0.000043845 0.000139002 + 17 -0.000101938 0.000016629 -0.000008964 + 18 -0.000017639 0.000024439 0.000038407 + 19 -0.000007922 0.000230818 -0.000031730 + 20 0.000169113 -0.000084015 -0.000075585 + 21 -0.000096224 -0.000046216 0.000154597 + + Nuclear force contribution to virial = -0.009152794 Reading points 1 to 8 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -4821,71 +4821,71 @@ Optimization point 8 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14658164 -648.14657576 0.00000000 - GX1 / ANGSTROM 2.08821599 2.08790686 2.08939709 -0.00087162 -0.00000000 - GY1 / ANGSTROM -0.16956266 -0.16848783 -0.16695927 -0.00030888 -0.00000000 - GZ1 / ANGSTROM 0.32574802 0.32742486 0.32900559 -0.00022932 -0.00000000 - GX2 / ANGSTROM 0.78260783 0.78179877 0.78032018 0.00092644 -0.00000000 - GY2 / ANGSTROM 2.11259927 2.11192539 2.11184401 0.00027886 0.00000000 - GZ2 / ANGSTROM -0.59562607 -0.59648119 -0.59506097 0.00029841 0.00000000 - GX3 / ANGSTROM 2.82534691 2.82493653 2.82584914 0.00004261 0.01279037 - GY3 / ANGSTROM 0.97523247 0.97611035 0.97714865 0.00037900 0.02554819 - GZ3 / ANGSTROM 0.03349393 0.03355674 0.03152865 0.00003522 0.03532048 - GX4 / ANGSTROM 2.16906209 2.16820143 2.16770363 -0.00046688 0.04463775 - GY4 / ANGSTROM 2.12207903 2.12189854 2.12177296 -0.00019587 0.04879182 - GZ4 / ANGSTROM -0.43202007 -0.43340199 -0.43687171 0.00027866 0.05746594 - GX5 / ANGSTROM -3.64831124 -3.65013704 -3.65222910 0.00008763 0.06992110 - GY5 / ANGSTROM 0.91314897 0.91823789 0.92443453 -0.00058935 0.07691748 - GZ5 / ANGSTROM -0.01569884 -0.01729599 -0.02056421 0.00022715 0.09770941 - GX6 / ANGSTROM 0.68731497 0.68753143 0.68889347 0.00018815 0.11267986 - GY6 / ANGSTROM -0.20378142 -0.20358545 -0.20349602 0.00046222 0.17925731 - GZ6 / ANGSTROM 0.16633475 0.16774267 0.17091664 0.00032147 0.20415147 - GX7 / ANGSTROM 0.04793356 0.04662940 0.04624895 -0.00137449 0.21754508 - GY7 / ANGSTROM 0.96170385 0.96221167 0.96288840 -0.00138210 0.26092121 - GZ7 / ANGSTROM -0.30339077 -0.29985824 -0.29346092 -0.00229398 0.26720224 - GX8 / ANGSTROM 0.63307736 0.63894362 0.64588757 -0.00105590 0.27185135 - GY8 / ANGSTROM -2.48038849 -2.48290101 -2.48528741 0.00086999 0.30785424 - GZ8 / ANGSTROM 0.93884316 0.93418324 0.93103319 -0.00082342 0.32162918 - GX9 / ANGSTROM -1.91071278 -1.91476363 -1.92184814 -0.00029711 0.34001412 - GY9 / ANGSTROM 1.21011292 1.19794795 1.17979398 0.00006378 0.35564084 - GZ9 / ANGSTROM 1.67942054 1.68206108 1.68887998 -0.00139340 0.36976766 - GX10 / ANGSTROM -1.33074136 -1.32723169 -1.32415623 0.00072457 0.42525083 - GY10 / ANGSTROM -1.53327431 -1.53822447 -1.54198004 0.00016770 0.46238348 - GZ10 / ANGSTROM 0.29833259 0.29945764 0.30222694 -0.00012645 0.51892036 - GX11 / ANGSTROM 0.03364509 0.03637728 0.03970590 -0.00011917 0.57493243 - GY11 / ANGSTROM -1.48577723 -1.48811333 -1.49019822 -0.00094454 0.72894174 - GZ11 / ANGSTROM 0.50746933 0.50596921 0.50605411 0.00118777 0.85324126 - GX12 / ANGSTROM -2.25635016 -2.25847017 -2.26163778 0.00002715 1.07302571 - GY12 / ANGSTROM 1.06393985 1.06068953 1.05520388 0.00043293 1.15989204 - GZ12 / ANGSTROM 0.51323566 0.51472136 0.51851901 0.00117960 1.31486408 - GX13 / ANGSTROM -1.33675654 -1.33815086 -1.33906713 0.00113008 1.65298090 - GY13 / ANGSTROM 1.02518554 1.02675605 1.02740015 0.00057313 2.10880108 - GZ13 / ANGSTROM -0.55486719 -0.54994026 -0.54258037 0.00069622 2.13704834 - GX14 / ANGSTROM -1.65474751 -1.64943452 -1.64662356 0.00047617 2.18393519 - GY14 / ANGSTROM -2.42169594 -2.42673609 -2.43063291 -0.00000744 2.36299015 - GZ14 / ANGSTROM 0.56227559 0.56699328 0.57030286 0.00020558 3.08400884 - GX15 / ANGSTROM 2.57374036 2.57349190 2.57448907 0.00039573 3.23334770 - GY15 / ANGSTROM -1.06899812 -1.06753799 -1.06574668 -0.00013640 3.71863135 - GZ15 / ANGSTROM 0.68652322 0.68917343 0.69166149 0.00004323 3.87991860 - GX16 / ANGSTROM 0.24949646 0.24976253 0.24684381 0.00025493 4.15726260 - GY16 / ANGSTROM 2.98816002 2.98644315 2.98507279 0.00006837 4.49712101 - GZ16 / ANGSTROM -0.94649590 -0.95180039 -0.95201374 0.00025445 4.80688661 - GX17 / ANGSTROM 3.90163409 3.90111669 3.90239495 -0.00020916 4.98574566 - GY17 / ANGSTROM 0.97515583 0.97640917 0.97775648 0.00003434 5.12189276 - GZ17 / ANGSTROM 0.16600768 0.16641847 0.16309897 -0.00003864 5.59460641 - GX18 / ANGSTROM 2.73191064 2.73033103 2.72911294 0.00000785 5.61417588 - GY18 / ANGSTROM 3.02111912 3.02092977 3.01995269 0.00004677 6.33276855 - GZ18 / ANGSTROM -0.66112882 -0.66428448 -0.67278346 0.00009277 6.56130302 - GX19 / ANGSTROM -3.74939076 -3.75457686 -3.76019492 -0.00002600 7.04703858 - GY19 / ANGSTROM -0.07422103 -0.06908202 -0.06318717 0.00045992 7.11561929 - GZ19 / ANGSTROM -0.47646562 -0.47806348 -0.48158154 -0.00004329 7.25774970 - GX20 / ANGSTROM -4.36443887 -4.36624967 -4.37211976 0.00033012 7.40881688 - GY20 / ANGSTROM 1.01746595 1.02721597 1.03876729 -0.00017581 7.52444755 - GZ20 / ANGSTROM 0.79960353 0.79729051 0.79056676 -0.00016601 8.48853976 - GX21 / ANGSTROM -3.85035611 -3.84583305 -3.83679008 -0.00017111 8.67238245 - GY21 / ANGSTROM 1.66047636 1.66657274 1.67413191 -0.00009664 9.02685473 - GZ21 / ANGSTROM -0.78907472 -0.79134646 -0.79635728 0.00029397 11.17438486 - Convergence: 0.00000000 (line search) 0.07027825 0.00262028 (total) + E(KS-SCF000) / Hartree -648.49575363 -648.49575644 0.00000000 + GX1 / ANGSTROM 2.08757174 2.08728480 2.08867409 -0.00086807 -0.00000000 + GY1 / ANGSTROM -0.16944977 -0.16833868 -0.16677622 -0.00031251 -0.00000000 + GZ1 / ANGSTROM 0.32558708 0.32726978 0.32883800 -0.00024834 -0.00000000 + GX2 / ANGSTROM 0.78238274 0.78171847 0.78042438 0.00091654 -0.00000000 + GY2 / ANGSTROM 2.11223591 2.11173900 2.11191120 0.00027502 -0.00000000 + GZ2 / ANGSTROM -0.59576272 -0.59645776 -0.59500088 0.00031955 0.00000000 + GX3 / ANGSTROM 2.82455898 2.82427554 2.82524001 0.00006061 0.01282567 + GY3 / ANGSTROM 0.97516399 0.97597057 0.97684778 0.00039682 0.02557577 + GZ3 / ANGSTROM 0.03369346 0.03363183 0.03133124 0.00005457 0.03536237 + GX4 / ANGSTROM 2.16847080 2.16782045 2.16752800 -0.00041983 0.04471549 + GY4 / ANGSTROM 2.12178282 2.12154074 2.12143060 -0.00019097 0.04889395 + GZ4 / ANGSTROM -0.43174088 -0.43335361 -0.43685176 0.00024565 0.05754560 + GX5 / ANGSTROM -3.64733662 -3.64920440 -3.65129639 0.00008038 0.07007435 + GY5 / ANGSTROM 0.91280652 0.91764859 0.92350277 -0.00057694 0.07704622 + GZ5 / ANGSTROM -0.01555600 -0.01725855 -0.02059029 0.00021860 0.09785316 + GX6 / ANGSTROM 0.68702452 0.68723893 0.68849047 0.00019487 0.11278740 + GY6 / ANGSTROM -0.20356287 -0.20322910 -0.20291072 0.00046894 0.17963151 + GZ6 / ANGSTROM 0.16611751 0.16757257 0.17077333 0.00033359 0.20461942 + GX7 / ANGSTROM 0.04784042 0.04659690 0.04626381 -0.00138369 0.21803651 + GY7 / ANGSTROM 0.96162287 0.96234555 0.96335687 -0.00138138 0.26134914 + GZ7 / ANGSTROM -0.30362353 -0.29995910 -0.29349916 -0.00230516 0.26783282 + GX8 / ANGSTROM 0.63265830 0.63838460 0.64523361 -0.00103886 0.27246316 + GY8 / ANGSTROM -2.47960268 -2.48203709 -2.48415549 0.00084591 0.30852337 + GZ8 / ANGSTROM 0.93849807 0.93370612 0.93058413 -0.00081685 0.32231921 + GX9 / ANGSTROM -1.90976437 -1.91414656 -1.92143766 -0.00029406 0.34072156 + GY9 / ANGSTROM 1.20984010 1.19722517 1.17860107 0.00006988 0.35639645 + GZ9 / ANGSTROM 1.67865201 1.68159261 1.68865676 -0.00134109 0.37049500 + GX10 / ANGSTROM -1.33065349 -1.32731971 -1.32444335 0.00073167 0.42614993 + GY10 / ANGSTROM -1.53240077 -1.53702426 -1.54050832 0.00018581 0.46327243 + GZ10 / ANGSTROM 0.29848975 0.29977723 0.30277698 -0.00013445 0.51997130 + GX11 / ANGSTROM 0.03337869 0.03601164 0.03921433 -0.00015563 0.57597996 + GY11 / ANGSTROM -1.48509141 -1.48725218 -1.48906801 -0.00093832 0.73086750 + GZ11 / ANGSTROM 0.50727415 0.50578531 0.50595224 0.00118622 0.85467249 + GX12 / ANGSTROM -2.25563491 -2.25787747 -2.26111577 0.00003635 1.07507610 + GY12 / ANGSTROM 1.06364096 1.06023839 1.05461492 0.00041558 1.16258226 + GZ12 / ANGSTROM 0.51276574 0.51441418 0.51835126 0.00113706 1.31724949 + GX13 / ANGSTROM -1.33647593 -1.33783549 -1.33871244 0.00111315 1.65587652 + GY13 / ANGSTROM 1.02496497 1.02686149 1.02800121 0.00055745 2.11475680 + GZ13 / ANGSTROM -0.55504901 -0.54995129 -0.54249451 0.00068703 2.14144183 + GX14 / ANGSTROM -1.65485295 -1.64975496 -1.64709626 0.00047133 2.18716386 + GY14 / ANGSTROM -2.42042304 -2.42514044 -2.42880928 -0.00001875 2.36740299 + GZ14 / ANGSTROM 0.56261442 0.56744599 0.57087152 0.00021662 3.08774548 + GX15 / ANGSTROM 2.57284498 2.57257213 2.57332933 0.00040912 3.23719101 + GY15 / ANGSTROM -1.06876898 -1.06725219 -1.06541351 -0.00014709 3.72284439 + GZ15 / ANGSTROM 0.68615353 0.68891215 0.69157055 0.00003934 3.88478295 + GX16 / ANGSTROM 0.24950560 0.24992441 0.24727165 0.00024930 4.16161536 + GY16 / ANGSTROM 2.98752322 2.98611950 2.98506378 0.00008285 4.50207994 + GZ16 / ANGSTROM -0.94676309 -0.95158709 -0.95171721 0.00026268 4.81219949 + GX17 / ANGSTROM 3.90050889 3.90012875 3.90150645 -0.00019264 4.99747570 + GY17 / ANGSTROM 0.97512339 0.97621009 0.97717130 0.00003142 5.13074739 + GZ17 / ANGSTROM 0.16645378 0.16673203 0.16274248 -0.00001694 5.60131186 + GX18 / ANGSTROM 2.73122981 2.72991512 2.72919378 -0.00003333 5.62051665 + GY18 / ANGSTROM 3.02067710 3.02026591 3.01918108 0.00004618 6.34030312 + GZ18 / ANGSTROM -0.66026520 -0.66404066 -0.67237455 0.00007258 6.56916820 + GX19 / ANGSTROM -3.74840023 -3.75340264 -3.75897390 -0.00001497 7.06737408 + GY19 / ANGSTROM -0.07429227 -0.06940447 -0.06382737 0.00043618 7.12323839 + GZ19 / ANGSTROM -0.47613388 -0.47795793 -0.48162643 -0.00005996 7.26564613 + GX20 / ANGSTROM -4.36300093 -4.36499878 -4.37105838 0.00031958 7.41855476 + GY20 / ANGSTROM 1.01697816 1.02640821 1.03748043 -0.00015877 7.54536606 + GZ20 / ANGSTROM 0.79973766 0.79724070 0.79031947 -0.00014284 8.49506777 + GX21 / ANGSTROM -3.84967604 -3.84515174 -3.83605573 -0.00018184 8.67868149 + GY21 / ANGSTROM 1.65991177 1.66578521 1.67298593 -0.00008734 9.05484723 + GZ21 / ANGSTROM -0.78862284 -0.79099451 -0.79609318 0.00029215 11.20955322 + Convergence: 0.00000000 (line search) 0.07041841 0.00259857 (total) Geometry written to block 9 of record 700 @@ -4907,62 +4907,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.948388272 -0.315507295 0.621730456 - 2 C 6.00 1.474591443 3.990806810 -1.124502259 - 3 C 6.00 5.340080956 1.846543338 0.059580514 - 4 C 6.00 4.096366204 4.009569800 -0.825567887 - 5 C 6.00 -6.901712760 1.746928083 -0.038860721 - 6 C 6.00 1.301819990 -0.384551741 0.322985646 - 7 C 6.00 0.087397852 1.819595373 -0.554560769 - 8 O 8.00 1.220550619 -4.696512571 1.759397746 - 9 O 8.00 -3.631766653 2.229487515 3.191520623 - 10 O 8.00 -2.502292633 -2.913919978 0.571126154 - 11 C 6.00 0.075033268 -2.816066511 0.956303680 - 12 C 6.00 -4.273876014 1.994046354 0.979858923 - 13 O 8.00 -2.530470157 1.941504908 -1.025328297 - 14 H 1.00 -3.111667576 -4.593230525 1.077716221 - 15 H 1.00 4.865079274 -2.013969351 1.307050801 - 16 H 1.00 0.466467192 5.640970049 -1.799045243 - 17 H 1.00 7.374457721 1.847691976 0.308212389 - 18 H 1.00 5.157276048 5.706883506 -1.271376488 - 19 H 1.00 -7.105738599 -0.119406441 -0.910057226 - 20 H 1.00 -8.262108959 1.962985690 1.493954668 - 21 H 1.00 -7.250482471 3.163650825 -1.504897171 + 1 C 6.00 3.947022004 -0.315161390 0.621413763 + 2 C 6.00 1.474788338 3.990933781 -1.124388711 + 3 C 6.00 5.338929883 1.845974778 0.059207459 + 4 C 6.00 4.096034307 4.008922839 -0.825530184 + 5 C 6.00 -6.899950211 1.745167312 -0.038910006 + 6 C 6.00 1.301058431 -0.383445688 0.322714830 + 7 C 6.00 0.087425923 1.820480650 -0.554633038 + 8 O 8.00 1.219314808 -4.694373551 1.758549148 + 9 O 8.00 -3.630990963 2.227233232 3.191098805 + 10 O 8.00 -2.502835214 -2.911138825 0.572165568 + 11 C 6.00 0.074104335 -2.813930732 0.956111170 + 12 C 6.00 -4.272889564 1.992933368 0.979541919 + 13 O 8.00 -2.529799873 1.942640748 -1.025166053 + 14 H 1.00 -3.112560851 -4.589784359 1.078790836 + 15 H 1.00 4.862887674 -2.013339750 1.306878949 + 16 H 1.00 0.467275694 5.640953028 -1.798484873 + 17 H 1.00 7.372778689 1.846586131 0.307538718 + 18 H 1.00 5.157428798 5.705425381 -1.270603762 + 19 H 1.00 -7.103431197 -0.120616246 -0.910142043 + 20 H 1.00 -8.260103241 1.960553884 1.493487347 + 21 H 1.00 -7.249094757 3.161485224 -1.504398082 Bond lengths in Bohr (Angstrom) - 1- 3 2.631973408 1- 6 2.664270870 1-15 2.048111258 2- 4 2.638828661 2- 7 2.638806258 - ( 1.392780342) ( 1.409871423) ( 1.083813799) ( 1.396407986) ( 1.396396131) + 1- 3 2.631348135 1- 6 2.663645440 1-15 2.047555174 2- 4 2.638289304 2- 7 2.638230996 + ( 1.392449462) ( 1.409540460) ( 1.083519532) ( 1.396122571) ( 1.396091715) - 2-16 2.048014028 3- 4 2.647451143 3-17 2.049514077 4-18 2.050645953 5-12 2.829201852 - ( 1.083762347) ( 1.400970807) ( 1.084556139) ( 1.085155102) ( 1.497149139) + 2-16 2.047449848 3- 4 2.646865018 3-17 2.048953331 4-18 2.050065763 5-12 2.828441264 + ( 1.083463796) ( 1.400660643) ( 1.084259405) ( 1.084848079) ( 1.496746654) - 5-19 2.069737773 5-20 2.060796382 5-21 2.068334236 6- 7 2.665177919 6-11 2.796133307 - ( 1.095258058) ( 1.090526478) ( 1.094515338) ( 1.410351413) ( 1.479650020) + 5-19 2.069202276 5-20 2.060254666 5-21 2.067731521 6- 7 2.664570218 6-11 2.795329108 + ( 1.094974685) ( 1.090239814) ( 1.094196395) ( 1.410029831) ( 1.479224456) - 7-13 2.662652232 8-11 2.343767792 9-12 2.314991241 10-11 2.607785618 10-14 1.856893974 - ( 1.409014877) ( 1.240268499) ( 1.225040604) ( 1.379980715) ( 0.982625970) + 7-13 2.661990848 8-11 2.343390478 9-12 2.314716852 10-11 2.607197936 10-14 1.856417341 + ( 1.408664887) ( 1.240068833) ( 1.224895403) ( 1.379669727) ( 0.982373747) - 12-13 2.657630594 - ( 1.406357540) + 12-13 2.657018079 + ( 1.406033411) Bond angles - 1- 3- 4 119.61411844 1- 3-17 119.96087087 1- 6- 7 117.91254606 1- 6-11 115.65601419 + 1- 3- 4 119.61529405 1- 3-17 119.96176135 1- 6- 7 117.91533552 1- 6-11 115.65151271 - 2- 4- 3 119.92115900 2- 4-18 119.68742957 2- 7- 6 120.80038620 2- 7-13 116.16701101 + 2- 4- 3 119.92271364 2- 4-18 119.69889925 2- 7- 6 120.80104755 2- 7-13 116.17397073 - 3- 1- 6 121.50609897 3- 1-15 121.06587365 3- 4-18 120.39048465 4- 2- 7 120.24346708 + 3- 1- 6 121.50381207 3- 1-15 121.06986128 3- 4-18 120.37739558 4- 2- 7 120.23960840 - 4- 2-16 121.37558606 4- 3-17 120.42501066 5-12- 9 127.62662086 5-12-13 109.62772273 + 4- 2-16 121.37942278 4- 3-17 120.42294459 5-12- 9 127.62294857 5-12-13 109.63278466 - 6- 1-15 117.42802162 6- 7-13 122.96173603 6-11- 8 124.11584272 6-11-10 115.64509651 + 6- 1-15 117.42632313 6- 7-13 122.95421478 6-11- 8 124.11094724 6-11-10 115.65082420 - 7- 2-16 118.38093602 7- 6-11 126.42936262 7-13-12 120.82868090 8-11-10 120.23490051 + 7- 2-16 118.38096085 7- 6-11 126.43111999 7-13-12 120.83078887 8-11-10 120.23412120 - 9-12-13 122.74360239 11-10-14 108.54051616 12- 5-19 108.77688818 12- 5-20 109.64359243 + 9-12-13 122.74221514 11-10-14 108.55141117 12- 5-19 108.77978307 12- 5-20 109.64578262 - 12- 5-21 110.61054216 19- 5-20 110.03205157 19- 5-21 107.61820635 20- 5-21 110.12553857 + 12- 5-21 110.61158350 19- 5-20 110.03021889 19- 5-21 107.61421951 20- 5-21 110.12514381 BASIS DATA @@ -5296,18 +5296,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.19986838 + NUCLEAR REPULSION ENERGY 778.41014636 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.740E-02 0.906E-02 + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.887 MB (compressed) written to integral file ( 31.8%) + 110.887 MB (compressed) written to integral file ( 31.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -5315,17 +5315,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43473898. AND WROTE 27186527. INTEGRALS IN 81 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.65 SEC - SORT2 READ 27186527. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 0.84 SEC, REAL TIME: 1.44 SEC + SORT1 READ 43474126. AND WROTE 27196658. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.62 SEC + SORT2 READ 27196658. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.14 SEC FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -5334,10 +5334,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99764 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99752 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -5358,53 +5358,53 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14644044 2141.366004 -0.24244 0.51162 -0.86931 0 start - 2 0.000D+00 0.139D-03 -648.14660550 2141.347079 -0.24004 0.50589 -0.86286 1 diag - 3 0.275D-03 0.220D-04 -648.14660318 2141.347810 -0.24568 0.51418 -0.87590 2 diag - 4 0.632D-04 0.393D-04 -648.14660811 2141.359703 -0.23982 0.50889 -0.86510 3 diag - 5 0.424D-04 0.720D-05 -648.14660825 2141.351051 -0.24162 0.50862 -0.86672 4 diag - 6 0.105D-04 0.361D-05 -648.14660830 2141.351852 -0.24107 0.50889 -0.86653 5 diag - 7 0.420D-05 0.947D-06 -648.14660830 2141.352714 -0.24115 0.50890 -0.86650 6 diag - 8 0.126D-05 0.330D-06 -648.14660830 2141.353013 -0.24111 0.50888 -0.86652 7 orth - 9 0.532D-06 0.188D-06 -648.14660830 2141.352596 -0.24116 0.50895 -0.86650 0 orth + 1 0.000D+00 0.000D+00 -648.49559879 2141.836830 -0.24222 0.51175 -0.86979 0 start + 2 0.000D+00 0.142D-03 -648.49577107 2141.817498 -0.23998 0.50630 -0.86334 1 diag + 3 0.281D-03 0.218D-04 -648.49576911 2141.819061 -0.24534 0.51438 -0.87601 2 diag + 4 0.624D-04 0.380D-04 -648.49577370 2141.830533 -0.23965 0.50915 -0.86548 3 diag + 5 0.414D-04 0.734D-05 -648.49577384 2141.821671 -0.24151 0.50894 -0.86714 4 diag + 6 0.106D-04 0.365D-05 -648.49577389 2141.822552 -0.24094 0.50921 -0.86693 5 diag + 7 0.422D-05 0.937D-06 -648.49577389 2141.823456 -0.24102 0.50922 -0.86691 6 diag + 8 0.125D-05 0.324D-06 -648.49577389 2141.823746 -0.24098 0.50921 -0.86693 7 orth + 9 0.530D-06 0.191D-06 -648.49577389 2141.823316 -0.24103 0.50927 -0.86690 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146608298059 - Nuclear energy 778.19986838 - One-electron energy -2427.70113267 - Two-electron energy 1070.67629779 - SCF exchange energy -82.22297841 Factor= 0.2000 - Density functional -69.32164180 B88=-82.67573668 DIRAC=-74.58430270 LYP= -3.26375931 VWN5= -6.23537965 - Virial quotient -1.00514324 - !RKS STATE 1.1 Dipole moment -0.24116265 0.50895260 -0.86649649 - Dipole moment /Debye -0.61293418 1.29354375 -2.20227014 + !RKS STATE 1.1 Energy -648.495773888015 + Nuclear energy 778.41014636 + One-electron energy -2428.14205322 + Two-electron energy 1070.91165784 + SCF exchange energy -82.22896990 Factor= 0.2000 + Density functional -69.67552487 B88=-82.68130864 DIRAC=-74.58984910 LYP= -3.26399914 VWN3= -8.07344954 + Virial quotient -1.00563885 + !RKS STATE 1.1 Dipole moment -0.24102973 0.50927369 -0.86690194 + Dipole moment /Debye -0.61259633 1.29435982 -2.20330064 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198514 -19.195225 -19.147798 -19.147256 -10.337946 -10.333543 -10.272564 -10.222303 -10.210172 -10.206177 + -19.202158 -19.198874 -19.151358 -19.150831 -10.341681 -10.337273 -10.276242 -10.225914 -10.213786 -10.209782 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204280 -10.201809 -10.194946 -1.119948 -1.110492 -1.036372 -1.026741 -0.878558 -0.788467 -0.782478 + -10.207895 -10.205406 -10.198497 -1.123671 -1.114184 -1.039993 -1.030387 -0.882203 -0.792089 -0.786103 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747648 -0.680210 -0.643873 -0.610143 -0.588163 -0.528622 -0.506629 -0.495050 -0.482863 -0.469874 + -0.751240 -0.683842 -0.647494 -0.613753 -0.591793 -0.532205 -0.510223 -0.498617 -0.486454 -0.473441 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467741 -0.456504 -0.450200 -0.446654 -0.414730 -0.405423 -0.400233 -0.390077 -0.379915 -0.365675 + -0.471295 -0.460061 -0.453773 -0.450203 -0.418247 -0.408958 -0.403767 -0.393607 -0.383434 -0.369167 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360328 -0.321916 -0.309982 -0.285115 -0.281108 -0.270073 -0.257244 -0.061196 -0.016373 + -0.363859 -0.325473 -0.313511 -0.288620 -0.284590 -0.273550 -0.260716 -0.064605 -0.019746 - HOMO 47.1 -0.257244 = -7.0000eV - LUMO 48.1 -0.061196 = -1.6652eV - LUMO-HOMO 0.196048 = 5.3347eV + HOMO 47.1 -0.260716 = -7.0945eV + LUMO 48.1 -0.064605 = -1.7580eV + LUMO-HOMO 0.196111 = 5.3365eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.26 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.31 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -5413,48 +5413,48 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS INT - CPU TIMES * 505.04 22.98 22.73 23.37 23.98 25.30 25.83 24.57 25.88 22.35 8.49 - REAL TIME * 604.22 SEC + CPU TIMES * 863.62 40.78 40.89 40.92 43.08 42.94 45.57 42.83 45.46 39.44 14.47 + REAL TIME * 1034.40 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 504.9 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 863.4 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14660830 - C 2.0893970860 -0.1669592697 0.3290055877 - C 0.7803201843 2.1118440094 -0.5950609669 - C 2.8258491361 0.9771486499 0.0315286503 - C 2.1677036346 2.1217729560 -0.4368717102 - C -3.6522290955 0.9244345275 -0.0205642081 - C 0.6888934688 -0.2034960170 0.1709166428 - C 0.0462489513 0.9628884009 -0.2934609202 - O 0.6458875699 -2.4852874142 0.9310331888 - O -1.9218481413 1.1797939808 1.6888799757 - O -1.3241562318 -1.5419800411 0.3022269440 - C 0.0397058952 -1.4901982168 0.5060541122 - C -2.2616377807 1.0552038844 0.5185190102 - O -1.3390671350 1.0274001486 -0.5425803665 - H -1.6466235631 -2.4306329093 0.5703028618 - H 2.5744890716 -1.0657466804 0.6916614949 - H 0.2468438065 2.9850727865 -0.9520137405 - H 3.9023949549 0.9777564831 0.1630989720 - H 2.7291129449 3.0199526858 -0.6727834617 - H -3.7601949196 -0.0631871673 -0.4815815430 - H -4.3721197596 1.0387672890 0.7905667614 - H -3.8367900777 1.6741319139 -0.7963572848 + KS-SCF000/6-31G ENERGY=-648.49577389 + C 2.0886740881 -0.1667762246 0.3288380005 + C 0.7804243767 2.1119111993 -0.5950008801 + C 2.8252400147 0.9768477810 0.0313312376 + C 2.1675280025 2.1214305990 -0.4368517587 + C -3.6512963948 0.9235027675 -0.0205902883 + C 0.6884904690 -0.2029107191 0.1707733331 + C 0.0462638062 0.9633568694 -0.2934991631 + O 0.6452336068 -2.4841554939 0.9305841298 + O -1.9214376635 1.1786010658 1.6886567594 + O -1.3244433532 -1.5405083186 0.3027769785 + C 0.0392143253 -1.4890680109 0.5059522403 + C -2.2611157737 1.0546149173 0.5183512587 + O -1.3387124359 1.0280012092 -0.5424945107 + H -1.6470962639 -2.4288092773 0.5708715238 + H 2.5733293271 -1.0654135096 0.6915705547 + H 0.2472716478 2.9850637795 -0.9517172053 + H 3.9015064491 0.9771712951 0.1627424807 + H 2.7291937770 3.0191810795 -0.6723745528 + H -3.7589738951 -0.0638273682 -0.4816264259 + H -4.3710583791 1.0374804322 0.7903194659 + H -3.8360557312 1.6729859272 -0.7960931783 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -5473,29 +5473,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000308270 -0.000054420 -0.000059370 - 2 0.000218749 0.000067966 0.000121840 - 3 0.000107581 0.000118232 -0.000073338 - 4 -0.000035529 -0.000064577 0.000089909 - 5 -0.000113528 -0.000025327 0.000006605 - 6 0.000386767 0.000055338 0.000134661 - 7 -0.000492650 -0.000282631 -0.000889964 - 8 0.000206988 -0.000361979 0.000065268 - 9 -0.000040633 0.000057131 -0.000215906 - 10 0.000347009 0.000229025 -0.000060166 - 11 -0.000681791 0.000248757 -0.000081173 - 12 0.000171260 -0.000048778 -0.000254156 - 13 0.000091328 0.000273255 0.000814505 - 14 -0.000031280 -0.000317801 0.000198579 - 15 -0.000014180 -0.000039977 0.000069127 - 16 -0.000010623 0.000094468 0.000020698 - 17 0.000035788 -0.000023495 0.000056295 - 18 -0.000023464 0.000032115 0.000010883 - 19 0.000215420 -0.000155039 -0.000142677 - 20 -0.000008460 0.000006201 0.000190001 - 21 -0.000020481 0.000191535 -0.000001622 - - Nuclear force contribution to virial = 0.000761068 + 1 -0.000304253 -0.000054465 -0.000055808 + 2 0.000193232 0.000065691 0.000105827 + 3 0.000098957 0.000110015 -0.000077390 + 4 -0.000034082 -0.000062463 0.000077618 + 5 -0.000104412 -0.000034906 0.000000686 + 6 0.000378271 0.000050897 0.000126350 + 7 -0.000479457 -0.000269185 -0.000891218 + 8 0.000224036 -0.000369491 0.000071957 + 9 -0.000030256 0.000059047 -0.000117757 + 10 0.000311921 0.000232325 -0.000053497 + 11 -0.000662337 0.000257852 -0.000087681 + 12 0.000158578 -0.000044310 -0.000293211 + 13 0.000096236 0.000258517 0.000769045 + 14 -0.000033531 -0.000321506 0.000197926 + 15 -0.000011273 -0.000035018 0.000077343 + 16 0.000002740 0.000113159 0.000033978 + 17 0.000043545 -0.000022499 0.000051402 + 18 -0.000000568 0.000024519 0.000027445 + 19 0.000198313 -0.000158456 -0.000161771 + 20 -0.000022709 0.000009538 0.000202241 + 21 -0.000022953 0.000190740 -0.000003486 + + Nuclear force contribution to virial = 0.001615499 Reading points 1 to 9 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -5506,71 +5506,71 @@ Optimization point 9 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14657576 -648.14660830 0.00000000 - GX1 / ANGSTROM 2.08790686 2.08939709 2.09105576 -0.00058255 -0.00000000 - GY1 / ANGSTROM -0.16848783 -0.16695927 -0.16636607 -0.00010284 -0.00000000 - GZ1 / ANGSTROM 0.32742486 0.32900559 0.33061652 -0.00011219 -0.00000000 - GX2 / ANGSTROM 0.78179877 0.78032018 0.77851556 0.00041338 0.00000000 - GY2 / ANGSTROM 2.11192539 2.11184401 2.11055287 0.00012844 0.00000000 - GZ2 / ANGSTROM -0.59648119 -0.59506097 -0.59438437 0.00023024 0.00000000 - GX3 / ANGSTROM 2.82493653 2.82584914 2.82579306 0.00020330 0.01284782 - GY3 / ANGSTROM 0.97611035 0.97714865 0.97831135 0.00022343 0.02556634 - GZ3 / ANGSTROM 0.03355674 0.03152865 0.03138909 -0.00013859 0.03533777 - GX4 / ANGSTROM 2.16820143 2.16770363 2.16623400 -0.00006714 0.04465061 - GY4 / ANGSTROM 2.12189854 2.12177296 2.12187244 -0.00012203 0.04865080 - GZ4 / ANGSTROM -0.43340199 -0.43687171 -0.43784073 0.00016990 0.05747777 - GX5 / ANGSTROM -3.65013704 -3.65222910 -3.65304619 -0.00021454 0.06997390 - GY5 / ANGSTROM 0.91823789 0.92443453 0.92869252 -0.00004786 0.07686959 - GZ5 / ANGSTROM -0.01729599 -0.02056421 -0.02106976 0.00001248 0.09782570 - GX6 / ANGSTROM 0.68753143 0.68889347 0.69047042 0.00073088 0.11273925 - GY6 / ANGSTROM -0.20358545 -0.20349602 -0.20468601 0.00010457 0.17909772 - GZ6 / ANGSTROM 0.16774267 0.17091664 0.17271353 0.00025447 0.20335855 - GX7 / ANGSTROM 0.04662940 0.04624895 0.04639345 -0.00093097 0.21708503 - GY7 / ANGSTROM 0.96221167 0.96288840 0.96123749 -0.00053410 0.26064094 - GZ7 / ANGSTROM -0.29985824 -0.29346092 -0.29049198 -0.00168179 0.26692335 - GX8 / ANGSTROM 0.63894362 0.64588757 0.64908747 0.00039115 0.27170776 - GY8 / ANGSTROM -2.48290101 -2.48528741 -2.48751265 -0.00068404 0.30754260 - GZ8 / ANGSTROM 0.93418324 0.93103319 0.93012904 0.00012334 0.32088920 - GX9 / ANGSTROM -1.91476363 -1.92184814 -1.92313461 -0.00007678 0.33967759 - GY9 / ANGSTROM 1.19794795 1.17979398 1.17431234 0.00010796 0.35464391 - GZ9 / ANGSTROM 1.68206108 1.68887998 1.69090101 -0.00040800 0.36881051 - GX10 / ANGSTROM -1.32723169 -1.32415623 -1.32151920 0.00065575 0.42470977 - GY10 / ANGSTROM -1.53822447 -1.54198004 -1.54405485 0.00043279 0.46146158 - GZ10 / ANGSTROM 0.29945764 0.30222694 0.30109452 -0.00011370 0.51810475 - GX11 / ANGSTROM 0.03637728 0.03970590 0.04235107 -0.00128840 0.57413542 - GY11 / ANGSTROM -1.48811333 -1.49019822 -1.49236739 0.00047008 0.72892007 - GZ11 / ANGSTROM 0.50596921 0.50605411 0.50581918 -0.00015339 0.85277043 - GX12 / ANGSTROM -2.25847017 -2.26163778 -2.26231238 0.00032364 1.07267613 - GY12 / ANGSTROM 1.06068953 1.05520388 1.05308675 -0.00009218 1.15920890 - GZ12 / ANGSTROM 0.51472136 0.51851901 0.51992236 -0.00048029 1.31268005 - GX13 / ANGSTROM -1.33815086 -1.33906713 -1.33943126 0.00017259 1.65345073 - GY13 / ANGSTROM 1.02675605 1.02740015 1.02360790 0.00051638 2.10516220 - GZ13 / ANGSTROM -0.54994026 -0.54258037 -0.54022638 0.00153919 2.13431251 - GX14 / ANGSTROM -1.64943452 -1.64662356 -1.64509934 -0.00005911 2.18246302 - GY14 / ANGSTROM -2.42673609 -2.43063291 -2.43261614 -0.00060056 2.36204474 - GZ14 / ANGSTROM 0.56699328 0.57030286 0.56757552 0.00037526 3.08127294 - GX15 / ANGSTROM 2.57349190 2.57448907 2.57708845 -0.00002680 3.23058041 - GY15 / ANGSTROM -1.06753799 -1.06574668 -1.06437668 -0.00007555 3.71605125 - GZ15 / ANGSTROM 0.68917343 0.69166149 0.69367970 0.00013063 3.87698157 - GX16 / ANGSTROM 0.24976253 0.24684381 0.24368558 -0.00002007 4.15237030 - GY16 / ANGSTROM 2.98644315 2.98507279 2.98244817 0.00017852 4.49238537 - GZ16 / ANGSTROM -0.95180039 -0.95201374 -0.95250355 0.00003911 4.80233305 - GX17 / ANGSTROM 3.90111669 3.90239495 3.90243314 0.00006763 4.98001236 - GY17 / ANGSTROM 0.97640917 0.97775648 0.98033853 -0.00004440 5.11622070 - GZ17 / ANGSTROM 0.16641847 0.16309897 0.16219398 0.00010638 5.59349437 - GX18 / ANGSTROM 2.73033103 2.72911294 2.72680440 -0.00004434 5.61240011 - GY18 / ANGSTROM 3.02092977 3.01995269 3.02004431 0.00006069 6.33210501 - GZ18 / ANGSTROM -0.66428448 -0.67278346 -0.67569088 0.00002057 6.56043078 - GX19 / ANGSTROM -3.75457686 -3.76019492 -3.76714379 0.00040708 7.03607166 - GY19 / ANGSTROM -0.06908202 -0.06318717 -0.05957043 -0.00029298 7.11461427 - GZ19 / ANGSTROM -0.47806348 -0.48158154 -0.47935097 -0.00026962 7.25544140 - GX20 / ANGSTROM -4.36624967 -4.37211976 -4.37431780 -0.00001599 7.40704019 - GY20 / ANGSTROM 1.02721597 1.03876729 1.04911479 0.00001172 7.52934047 - GZ20 / ANGSTROM 0.79729051 0.79056676 0.78791304 0.00035905 8.47370156 - GX21 / ANGSTROM -3.84583305 -3.83679008 -3.83172777 -0.00003870 8.67106591 - GY21 / ANGSTROM 1.66657274 1.67413191 1.67661074 0.00036195 9.00835357 - GZ21 / ANGSTROM -0.79134646 -0.79635728 -0.79986887 -0.00000307 11.15496214 - Convergence: 0.00000000 (line search) 0.04011115 0.00190334 (total) + E(KS-SCF000) / Hartree -648.49575644 -648.49577389 0.00000000 + GX1 / ANGSTROM 2.08728480 2.08867409 2.09042292 -0.00057495 -0.00000000 + GY1 / ANGSTROM -0.16833868 -0.16677622 -0.16615235 -0.00010292 -0.00000000 + GZ1 / ANGSTROM 0.32726978 0.32883800 0.33070783 -0.00010546 -0.00000000 + GX2 / ANGSTROM 0.78171847 0.78042438 0.77836618 0.00036516 -0.00000000 + GY2 / ANGSTROM 2.11173900 2.11191120 2.11023500 0.00012414 -0.00000000 + GZ2 / ANGSTROM -0.59645776 -0.59500088 -0.59448556 0.00019998 0.00000000 + GX3 / ANGSTROM 2.82427554 2.82524001 2.82505681 0.00018700 0.01288694 + GY3 / ANGSTROM 0.97597057 0.97684778 0.97824488 0.00020790 0.02559521 + GZ3 / ANGSTROM 0.03363183 0.03133124 0.03163430 -0.00014625 0.03537768 + GX4 / ANGSTROM 2.16782045 2.16752800 2.16577037 -0.00006441 0.04473060 + GY4 / ANGSTROM 2.12154074 2.12143060 2.12149652 -0.00011804 0.04875048 + GZ4 / ANGSTROM -0.43335361 -0.43685176 -0.43782832 0.00014668 0.05756077 + GX5 / ANGSTROM -3.64920440 -3.65129639 -3.65213400 -0.00019731 0.07010891 + GY5 / ANGSTROM 0.91764859 0.92350277 0.92833089 -0.00006596 0.07698784 + GZ5 / ANGSTROM -0.01725855 -0.02059029 -0.02084599 0.00000130 0.09796604 + GX6 / ANGSTROM 0.68723893 0.68849047 0.69020841 0.00071483 0.11286129 + GY6 / ANGSTROM -0.20322910 -0.20291072 -0.20442695 0.00009618 0.17946968 + GZ6 / ANGSTROM 0.16757257 0.17077333 0.17255476 0.00023877 0.20381018 + GX7 / ANGSTROM 0.04659690 0.04626381 0.04638429 -0.00090604 0.21755333 + GY7 / ANGSTROM 0.96234555 0.96335687 0.96124487 -0.00050869 0.26108917 + GZ7 / ANGSTROM -0.29995910 -0.29349916 -0.29059309 -0.00168416 0.26755327 + GX8 / ANGSTROM 0.63838460 0.64523361 0.64873018 0.00042337 0.27233362 + GY8 / ANGSTROM -2.48203709 -2.48415549 -2.48678216 -0.00069824 0.30820233 + GZ8 / ANGSTROM 0.93370612 0.93058413 0.92951809 0.00013598 0.32154286 + GX9 / ANGSTROM -1.91414656 -1.92143766 -1.92235760 -0.00005718 0.34037079 + GY9 / ANGSTROM 1.19722517 1.17860107 1.17405186 0.00011158 0.35538083 + GZ9 / ANGSTROM 1.68159261 1.68865676 1.69040472 -0.00022253 0.36951622 + GX10 / ANGSTROM -1.32731971 -1.32444335 -1.32147341 0.00058945 0.42559660 + GY10 / ANGSTROM -1.53702426 -1.54050832 -1.54321558 0.00043903 0.46231178 + GZ10 / ANGSTROM 0.29977723 0.30277698 0.30103004 -0.00010109 0.51912316 + GX11 / ANGSTROM 0.03601164 0.03921433 0.04211082 -0.00125164 0.57517885 + GY11 / ANGSTROM -1.48725218 -1.48906801 -1.49169154 0.00048727 0.73084985 + GZ11 / ANGSTROM 0.50578531 0.50595224 0.50545448 -0.00016569 0.85415618 + GX12 / ANGSTROM -2.25787747 -2.26111577 -2.26168226 0.00029967 1.07456029 + GY12 / ANGSTROM 1.06023839 1.05461492 1.05286756 -0.00008373 1.16190490 + GZ12 / ANGSTROM 0.51441418 0.51835126 0.51969428 -0.00055409 1.31496537 + GX13 / ANGSTROM -1.33783549 -1.33871244 -1.33913910 0.00018186 1.65626758 + GY13 / ANGSTROM 1.02686149 1.02800121 1.02361580 0.00048853 2.11105724 + GZ13 / ANGSTROM -0.54995129 -0.54249451 -0.54018370 0.00145328 2.13868697 + GX14 / ANGSTROM -1.64975496 -1.64709626 -1.64518956 -0.00006336 2.18564886 + GY14 / ANGSTROM -2.42514044 -2.42880928 -2.43151868 -0.00060756 2.36638747 + GZ14 / ANGSTROM 0.56744599 0.57087152 0.56731243 0.00037403 3.08490280 + GX15 / ANGSTROM 2.57257213 2.57332933 2.57609549 -0.00002130 3.23430688 + GY15 / ANGSTROM -1.06725219 -1.06541351 -1.06394327 -0.00006617 3.72024041 + GZ15 / ANGSTROM 0.68891215 0.69157055 0.69389865 0.00014616 3.88147732 + GX16 / ANGSTROM 0.24992441 0.24727165 0.24356165 0.00000518 4.15662753 + GY16 / ANGSTROM 2.98611950 2.98506378 2.98177846 0.00021384 4.49717215 + GZ16 / ANGSTROM -0.95158709 -0.95171721 -0.95258338 0.00006421 4.80768412 + GX17 / ANGSTROM 3.90012875 3.90150645 3.90134907 0.00008229 4.99196673 + GY17 / ANGSTROM 0.97621009 0.97717130 0.98031937 -0.00004252 5.12466963 + GZ17 / ANGSTROM 0.16673203 0.16274248 0.16276642 0.00009714 5.59988825 + GX18 / ANGSTROM 2.72991512 2.72919378 2.72627088 -0.00000107 5.61870496 + GY18 / ANGSTROM 3.02026591 3.01918108 3.01934640 0.00004633 6.33944281 + GZ18 / ANGSTROM -0.66404066 -0.67237455 -0.67560747 0.00005186 6.56804752 + GX19 / ANGSTROM -3.75340264 -3.75897390 -3.76616369 0.00037476 7.05609386 + GY19 / ANGSTROM -0.06940447 -0.06382737 -0.05981668 -0.00029944 7.12200996 + GZ19 / ANGSTROM -0.47795793 -0.48162643 -0.47871729 -0.00030570 7.26340002 + GX20 / ANGSTROM -4.36499878 -4.37105838 -4.37309353 -0.00004291 7.41619437 + GY20 / ANGSTROM 1.02640821 1.03748043 1.04888283 0.00001802 7.54795930 + GZ20 / ANGSTROM 0.79724070 0.79031947 0.78798831 0.00038218 8.48007430 + GX21 / ANGSTROM -3.84515174 -3.83605573 -3.83091392 -0.00004338 8.67652303 + GY21 / ANGSTROM 1.66578521 1.67298593 1.67581278 0.00036045 9.03609745 + GZ21 / ANGSTROM -0.79099451 -0.79609318 -0.79959949 -0.00000659 11.18984731 + Convergence: 0.00000000 (line search) 0.04354631 0.00185984 (total) Geometry written to block 10 of record 700 @@ -5592,62 +5592,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.951522709 -0.314386301 0.624774673 - 2 C 6.00 1.471181193 3.988366905 -1.123223675 - 3 C 6.00 5.339974979 1.848740528 0.059316779 - 4 C 6.00 4.093588996 4.009757803 -0.827399071 - 5 C 6.00 -6.903256841 1.754974528 -0.039816067 - 6 C 6.00 1.304799987 -0.386800498 0.326381263 - 7 C 6.00 0.087670912 1.816475599 -0.548950292 - 8 O 8.00 1.226597547 -4.700717660 1.757689148 - 9 O 8.00 -3.634197735 2.219128720 3.195339825 - 10 O 8.00 -2.497309371 -2.917840797 0.568986187 - 11 C 6.00 0.080031920 -2.820165660 0.955859715 - 12 C 6.00 -4.275150813 1.990045559 0.982510878 - 13 O 8.00 -2.531158248 1.934338596 -1.020879904 - 14 H 1.00 -3.108787210 -4.596978279 1.072562301 - 15 H 1.00 4.869991393 -2.011380426 1.310864649 - 16 H 1.00 0.460499007 5.636010247 -1.799970843 - 17 H 1.00 7.374529874 1.852571336 0.306502197 - 18 H 1.00 5.152913523 5.707056650 -1.276870712 - 19 H 1.00 -7.118870064 -0.112571795 -0.905842045 - 20 H 1.00 -8.266262648 1.982539628 1.488939856 - 21 H 1.00 -7.240916092 3.168335134 -1.511533104 + 1 C 6.00 3.950326825 -0.313982444 0.624947231 + 2 C 6.00 1.470898920 3.987766230 -1.123414892 + 3 C 6.00 5.338583680 1.848614913 0.059780169 + 4 C 6.00 4.092712857 4.009047404 -0.827375625 + 5 C 6.00 -6.901533058 1.754291133 -0.039393218 + 6 C 6.00 1.304304870 -0.386310955 0.326081234 + 7 C 6.00 0.087653602 1.816489540 -0.549141355 + 8 O 8.00 1.225922373 -4.699337222 1.756534625 + 9 O 8.00 -3.632729387 2.218636476 3.194401969 + 10 O 8.00 -2.497222842 -2.916254808 0.568864325 + 11 C 6.00 0.079577919 -2.818888483 0.955170531 + 12 C 6.00 -4.273960077 1.989631334 0.982079858 + 13 O 8.00 -2.530606158 1.934353530 -1.020799249 + 14 H 1.00 -3.108957696 -4.594904383 1.072065117 + 15 H 1.00 4.868114973 -2.010561401 1.311278405 + 16 H 1.00 0.460264815 5.634744666 -1.800121709 + 17 H 1.00 7.372481285 1.852535131 0.307583959 + 18 H 1.00 5.151905323 5.705737800 -1.276713082 + 19 H 1.00 -7.117017941 -0.113037151 -0.904644574 + 20 H 1.00 -8.263949116 1.982101301 1.489082094 + 21 H 1.00 -7.239378150 3.166827206 -1.511024054 Bond lengths in Bohr (Angstrom) - 1- 3 2.631854862 1- 6 2.664474359 1-15 2.047948544 2- 4 2.639127215 2- 7 2.638371176 - ( 1.392717610) ( 1.409979105) ( 1.083727695) ( 1.396565974) ( 1.396165895) + 1- 3 2.631254118 1- 6 2.663828914 1-15 2.047380209 2- 4 2.638560301 2- 7 2.637726326 + ( 1.392399710) ( 1.409637550) ( 1.083426945) ( 1.396265976) ( 1.395824655) - 2-16 2.047973093 3- 4 2.647591109 3-17 2.049519194 4-18 2.050613710 5-12 2.829726501 - ( 1.083740686) ( 1.401044874) ( 1.084558847) ( 1.085138040) ( 1.497426772) + 2-16 2.047401128 3- 4 2.647018711 3-17 2.048941569 4-18 2.050012470 5-12 2.828945391 + ( 1.083438015) ( 1.400741974) ( 1.084253181) ( 1.084819877) ( 1.497013426) - 5-19 2.069835580 5-20 2.060743889 5-21 2.068224603 6- 7 2.664964179 6-11 2.795991049 - ( 1.095309815) ( 1.090498700) ( 1.094457323) ( 1.410238306) ( 1.479574740) + 5-19 2.069301467 5-20 2.060172752 5-21 2.067630233 6- 7 2.664316969 6-11 2.795199971 + ( 1.095027175) ( 1.090196467) ( 1.094142796) ( 1.409895817) ( 1.479156119) - 7-13 2.663620734 8-11 2.343932380 9-12 2.315148352 10-11 2.608045185 10-14 1.856608933 - ( 1.409527386) ( 1.240355595) ( 1.225123743) ( 1.380118072) ( 0.982475134) + 7-13 2.663012816 8-11 2.343582190 9-12 2.314733089 10-11 2.607415358 10-14 1.856150577 + ( 1.409205690) ( 1.240170282) ( 1.224903996) ( 1.379784782) ( 0.982232582) - 12-13 2.656725043 - ( 1.405878343) + 12-13 2.655911000 + ( 1.405447570) Bond angles - 1- 3- 4 119.63389157 1- 3-17 119.95557784 1- 6- 7 117.90369966 1- 6-11 115.69407536 + 1- 3- 4 119.63457111 1- 3-17 119.95530032 1- 6- 7 117.90460312 1- 6-11 115.69648659 - 2- 4- 3 119.91438228 2- 4-18 119.69981198 2- 7- 6 120.83593842 2- 7-13 116.14040230 + 2- 4- 3 119.91420281 2- 4-18 119.70140570 2- 7- 6 120.83869274 2- 7-13 116.14229177 - 3- 1- 6 121.48786972 3- 1-15 121.09322031 3- 4-18 120.38491200 4- 2- 7 120.22072138 + 3- 1- 6 121.48623165 3- 1-15 121.10157091 3- 4-18 120.38345019 4- 2- 7 120.21803709 - 4- 2-16 121.39242224 4- 3-17 120.41053047 5-12- 9 127.63724002 5-12-13 109.60260768 + 4- 2-16 121.40475943 4- 3-17 120.41012856 5-12- 9 127.63553391 5-12-13 109.61216325 - 6- 1-15 117.41886652 6- 7-13 122.94359738 6-11- 8 124.12445117 6-11-10 115.59996587 + 6- 1-15 117.41215949 6- 7-13 122.93908580 6-11- 8 124.11991029 6-11-10 115.60487795 - 7- 2-16 118.38679359 7- 6-11 126.39985217 7-13-12 120.84572314 8-11-10 120.27173429 + 7- 2-16 118.37714638 7- 6-11 126.39658615 7-13-12 120.84581356 8-11-10 120.27141882 - 9-12-13 122.75804969 11-10-14 108.60920850 12- 5-19 108.83606680 12- 5-20 109.70024882 + 9-12-13 122.75020253 11-10-14 108.62108750 12- 5-19 108.83067202 12- 5-20 109.70321633 - 12- 5-21 110.60610178 19- 5-20 109.94562590 19- 5-21 107.56850411 20- 5-21 110.14764109 + 12- 5-21 110.60544835 19- 5-20 109.94650723 19- 5-21 107.56955403 20- 5-21 110.14866272 BASIS DATA @@ -5981,18 +5981,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.13595699 + NUCLEAR REPULSION ENERGY 778.33902059 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.614E-02 0.741E-02 0.906E-02 + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.613E-02 0.740E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.625 MB (compressed) written to integral file ( 31.9%) + 110.887 MB (compressed) written to integral file ( 31.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -6000,17 +6000,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43473198. AND WROTE 27177896. INTEGRALS IN 81 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.65 SEC - SORT2 READ 27177896. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.96 SEC, REAL TIME: 1.66 SEC + SORT1 READ 43473594. AND WROTE 27187630. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.56 SEC + SORT2 READ 27187630. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.12 SEC - FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -6019,10 +6019,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98852 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98744 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -6043,52 +6043,52 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14663531 2141.232785 -0.24215 0.51591 -0.86962 0 start - 2 0.000D+00 0.575D-04 -648.14666317 2141.224788 -0.24140 0.51243 -0.86924 1 diag - 3 0.121D-03 0.703D-05 -648.14666324 2141.235519 -0.24004 0.51479 -0.86852 2 diag - 4 0.198D-04 0.926D-05 -648.14666352 2141.228497 -0.24141 0.51403 -0.86951 3 diag - 5 0.115D-04 0.267D-05 -648.14666354 2141.228764 -0.24080 0.51329 -0.86887 4 diag - 6 0.397D-05 0.137D-05 -648.14666355 2141.228651 -0.24107 0.51369 -0.86916 5 diag - 7 0.174D-05 0.292D-06 -648.14666355 2141.228948 -0.24099 0.51361 -0.86909 6 diag - 8 0.473D-06 0.112D-06 -648.14666355 2141.228801 -0.24105 0.51369 -0.86915 0 orth + 1 0.000D+00 0.000D+00 -648.49580682 2141.688043 -0.24241 0.51639 -0.86987 0 start + 2 0.000D+00 0.595D-04 -648.49583668 2141.681180 -0.24133 0.51271 -0.86967 1 diag + 3 0.124D-03 0.726D-05 -648.49583676 2141.691032 -0.24017 0.51524 -0.86892 2 diag + 4 0.206D-04 0.941D-05 -648.49583706 2141.684090 -0.24145 0.51437 -0.86985 3 diag + 5 0.118D-04 0.277D-05 -648.49583708 2141.684743 -0.24079 0.51365 -0.86925 4 diag + 6 0.411D-05 0.138D-05 -648.49583709 2141.684604 -0.24108 0.51404 -0.86955 5 diag + 7 0.177D-05 0.327D-06 -648.49583709 2141.684820 -0.24101 0.51395 -0.86946 6 diag + 8 0.514D-06 0.113D-06 -648.49583709 2141.684681 -0.24107 0.51404 -0.86953 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146663547650 - Nuclear energy 778.13595699 - One-electron energy -2427.57553741 - Two-electron energy 1070.61440037 - SCF exchange energy -82.22271663 Factor= 0.2000 - Density functional -69.32148350 B88=-82.67558095 DIRAC=-74.58406834 LYP= -3.26372686 VWN5= -6.23537364 - Virial quotient -1.00514534 - !RKS STATE 1.1 Dipole moment -0.24105330 0.51369145 -0.86914894 - Dipole moment /Debye -0.61265625 1.30558791 -2.20901157 + !RKS STATE 1.1 Energy -648.495837087197 + Nuclear energy 778.33902059 + One-electron energy -2428.00171744 + Two-electron energy 1070.84234056 + SCF exchange energy -82.22886326 Factor= 0.2000 + Density functional -69.67548080 B88=-82.68129062 DIRAC=-74.58974708 LYP= -3.26396946 VWN3= -8.07345540 + Virial quotient -1.00564003 + !RKS STATE 1.1 Dipole moment -0.24106525 0.51403884 -0.86952886 + Dipole moment /Debye -0.61268662 1.30647083 -2.20997716 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198371 -19.195232 -19.147666 -19.147268 -10.337909 -10.333505 -10.272549 -10.222301 -10.210238 -10.206205 + -19.202014 -19.198870 -19.151211 -19.150843 -10.341643 -10.337220 -10.276217 -10.225913 -10.213856 -10.209815 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204344 -10.201848 -10.194990 -1.119790 -1.110406 -1.036231 -1.026677 -0.878609 -0.788482 -0.782488 + -10.207954 -10.205455 -10.198542 -1.123519 -1.114136 -1.039868 -1.030316 -0.882265 -0.792111 -0.786120 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747645 -0.680234 -0.643896 -0.610172 -0.588145 -0.528651 -0.506569 -0.495041 -0.482852 -0.469825 + -0.751244 -0.683869 -0.647527 -0.613784 -0.591778 -0.532243 -0.510156 -0.498609 -0.486445 -0.473395 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467674 -0.456462 -0.450143 -0.446711 -0.414709 -0.405375 -0.400196 -0.390037 -0.379921 -0.365646 + -0.471226 -0.460033 -0.453722 -0.450263 -0.418232 -0.408904 -0.403732 -0.393580 -0.383460 -0.369157 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360324 -0.321831 -0.309886 -0.285072 -0.281042 -0.270069 -0.257337 -0.061213 -0.016372 + -0.363846 -0.325375 -0.313405 -0.288571 -0.284522 -0.273551 -0.260821 -0.064621 -0.019732 - HOMO 47.1 -0.257337 = -7.0025eV - LUMO 48.1 -0.061213 = -1.6657eV - LUMO-HOMO 0.196124 = 5.3368eV + HOMO 47.1 -0.260821 = -7.0973eV + LUMO 48.1 -0.064621 = -1.7584eV + LUMO-HOMO 0.196199 = 5.3389eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.20 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.24 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -6097,49 +6097,49 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 563.53 21.66 22.98 22.73 23.37 23.98 25.30 25.83 24.57 25.88 22.35 - REAL TIME * 669.91 SEC + CPU TIMES * 959.95 38.00 40.78 40.89 40.92 43.08 42.94 45.57 42.83 45.46 39.44 + REAL TIME * 1143.98 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 563.4 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 959.8 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14666355 - C 2.0910557584 -0.1663660652 0.3306165179 - C 0.7785155574 2.1105528675 -0.5943843693 - C 2.8257930555 0.9783113526 0.0313890874 - C 2.1662339998 2.1218724427 -0.4378407312 - C -3.6530461884 0.9286925228 -0.0210697551 - C 0.6904704153 -0.2046860082 0.1727135260 - C 0.0463934485 0.9612374875 -0.2904919834 - O 0.6490874665 -2.4875126516 0.9301290375 - O -1.9231346142 1.1743123423 1.6909010106 - O -1.3215192031 -1.5440548494 0.3010945226 - C 0.0423510679 -1.4923673927 0.5058191764 - C -2.2623123751 1.0530867545 0.5199223642 - O -1.3394312573 1.0236078993 -0.5402263782 - H -1.6450993391 -2.4326161354 0.5675755247 - H 2.5770884530 -1.0643766800 0.6936796965 - H 0.2436855790 2.9824481724 -0.9525035470 - H 3.9024331362 0.9803385290 0.1621939769 - H 2.7268043966 3.0200443099 -0.6756908794 - H -3.7671437917 -0.0595704284 -0.4793509653 - H -4.3743177970 1.0491147870 0.7879130376 - H -3.8317277683 1.6766107434 -0.7998688695 + KS-SCF000/6-31G ENERGY=-648.49583709 + C 2.0904229239 -0.1661523535 0.3307078313 + C 0.7783661850 2.1102350037 -0.5944855571 + C 2.8250568117 0.9782448802 0.0316343032 + C 2.1657703671 2.1214965159 -0.4378283239 + C -3.6521340014 0.9283308853 -0.0208459930 + C 0.6902084110 -0.2044269530 0.1725547571 + C 0.0463842884 0.9612448650 -0.2905930895 + O 0.6487301797 -2.4867821554 0.9295180905 + O -1.9223575981 1.1740518579 1.6904047182 + O -1.3214734139 -1.5432155802 0.3010300356 + C 0.0421108210 -1.4916915397 0.5054544757 + C -2.2616822649 1.0528675561 0.5196942782 + O -1.3391391039 1.0236158023 -0.5401836975 + H -1.6451895566 -2.4315186769 0.5673124267 + H 2.5760954942 -1.0639432707 0.6938986463 + H 0.2435616500 2.9817784558 -0.9525833817 + H 3.9013490699 0.9803193704 0.1627664208 + H 2.7262708798 3.0193464040 -0.6756074653 + H -3.7661636903 -0.0598166840 -0.4787172908 + H -4.3730935283 1.0488828347 0.7879883066 + H -3.8309139242 1.6758127820 -0.7995994915 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -6158,29 +6158,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000072093 -0.000022119 0.000025685 - 2 -0.000013819 -0.000014256 0.000065415 - 3 0.000040109 0.000009010 -0.000121859 - 4 0.000066864 -0.000018128 0.000032104 - 5 -0.000011855 0.000037480 0.000081169 - 6 0.000280438 -0.000015636 0.000072524 - 7 -0.000096069 -0.000035581 -0.000574464 - 8 0.000321102 -0.000485071 0.000161823 - 9 0.000134693 0.000041424 -0.000324032 - 10 0.000205051 0.000199948 -0.000076062 - 11 -0.000580026 0.000330624 -0.000269208 - 12 0.000313908 0.000078046 -0.000209285 - 13 -0.000279478 0.000079595 0.000837702 - 14 -0.000093399 -0.000179056 0.000166613 - 15 -0.000074003 0.000005291 0.000076700 - 16 -0.000038388 0.000065913 0.000001197 - 17 0.000025404 -0.000013094 0.000061677 - 18 -0.000027868 0.000035458 0.000041271 - 19 0.000091221 -0.000089179 -0.000151025 - 20 -0.000117455 -0.000088337 0.000142883 - 21 -0.000074338 0.000077670 -0.000040827 - - Nuclear force contribution to virial = 0.001445726 + 1 -0.000062448 -0.000019214 0.000023228 + 2 -0.000012807 -0.000007227 0.000056218 + 3 0.000035337 0.000003115 -0.000116209 + 4 0.000079497 -0.000016657 0.000019118 + 5 -0.000021979 0.000049695 0.000086628 + 6 0.000293876 -0.000020706 0.000067780 + 7 -0.000054327 -0.000025167 -0.000569353 + 8 0.000340963 -0.000507632 0.000176928 + 9 0.000129548 0.000040667 -0.000370085 + 10 0.000188703 0.000200579 -0.000077610 + 11 -0.000585093 0.000351408 -0.000290269 + 12 0.000330647 0.000085657 -0.000180499 + 13 -0.000305096 0.000084526 0.000854155 + 14 -0.000100512 -0.000189002 0.000167748 + 15 -0.000083006 0.000008250 0.000077201 + 16 -0.000062830 0.000053997 0.000015551 + 17 0.000026514 -0.000011776 0.000068700 + 18 -0.000028743 0.000029415 0.000042088 + 19 0.000092608 -0.000107870 -0.000159747 + 20 -0.000126542 -0.000085328 0.000150447 + 21 -0.000074310 0.000083271 -0.000042019 + + Nuclear force contribution to virial = 0.001697845 Reading points 1 to 10 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -6191,71 +6191,71 @@ Optimization point 10 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14660830 -648.14666355 0.00000000 - GX1 / ANGSTROM 2.08939709 2.09105576 2.10010362 -0.00013624 -0.00000000 - GY1 / ANGSTROM -0.16695927 -0.16636607 -0.16285629 -0.00004180 -0.00000000 - GZ1 / ANGSTROM 0.32900559 0.33061652 0.33670492 0.00004854 -0.00000000 - GX2 / ANGSTROM 0.78032018 0.77851556 0.76972056 -0.00002611 -0.00000000 - GY2 / ANGSTROM 2.11184401 2.11055287 2.10593971 -0.00002694 -0.00000000 - GZ2 / ANGSTROM -0.59506097 -0.59438437 -0.58669514 0.00012362 0.00000000 - GX3 / ANGSTROM 2.82584914 2.82579306 2.82677958 0.00007580 0.01285898 - GY3 / ANGSTROM 0.97714865 0.97831135 0.98356373 0.00001703 0.02556076 - GZ3 / ANGSTROM 0.03152865 0.03138909 0.02565053 -0.00023028 0.03533693 - GX4 / ANGSTROM 2.16770363 2.16623400 2.15970104 0.00012636 0.04458551 - GY4 / ANGSTROM 2.12177296 2.12187244 2.12226998 -0.00003426 0.04860257 - GZ4 / ANGSTROM -0.43687171 -0.43784073 -0.44548819 0.00006067 0.05744556 - GX5 / ANGSTROM -3.65222910 -3.65304619 -3.65938308 -0.00002240 0.06998409 - GY5 / ANGSTROM 0.92443453 0.92869252 0.95342928 0.00007083 0.07669717 - GZ5 / ANGSTROM -0.02056421 -0.02106976 -0.03019082 0.00015339 0.09749145 - GX6 / ANGSTROM 0.68889347 0.69047042 0.69838224 0.00052995 0.11257350 - GY6 / ANGSTROM -0.20349602 -0.20468601 -0.20878970 -0.00002955 0.17903145 - GZ6 / ANGSTROM 0.17091664 0.17271353 0.18546618 0.00013705 0.20060172 - GX7 / ANGSTROM 0.04624895 0.04639345 0.04627769 -0.00018154 0.21663468 - GY7 / ANGSTROM 0.96288840 0.96123749 0.95598808 -0.00006724 0.26066341 - GZ7 / ANGSTROM -0.29346092 -0.29049198 -0.26791587 -0.00108558 0.26687951 - GX8 / ANGSTROM 0.64588757 0.64908747 0.67010914 0.00060679 0.27170935 - GY8 / ANGSTROM -2.48528741 -2.48751265 -2.49782962 -0.00091665 0.30711375 - GZ8 / ANGSTROM 0.93103319 0.93012904 0.92509675 0.00030580 0.31977890 - GX9 / ANGSTROM -1.92184814 -1.92313461 -1.94360594 0.00025453 0.33954715 - GY9 / ANGSTROM 1.17979398 1.17431234 1.12174822 0.00007828 0.35148844 - GZ9 / ANGSTROM 1.68887998 1.69090101 1.70972399 -0.00061233 0.36862137 - GX10 / ANGSTROM -1.32415623 -1.32151920 -1.30616142 0.00038749 0.42443982 - GY10 / ANGSTROM -1.54198004 -1.54405485 -1.55565448 0.00037785 0.45423672 - GZ10 / ANGSTROM 0.30222694 0.30109452 0.30426864 -0.00014374 0.51775157 - GX11 / ANGSTROM 0.03970590 0.04235107 0.05819900 -0.00109609 0.57405273 - GY11 / ANGSTROM -1.49019822 -1.49236739 -1.50266277 0.00062479 0.72850161 - GZ11 / ANGSTROM 0.50605411 0.50581918 0.50818255 -0.00050873 0.85097597 - GX12 / ANGSTROM -2.26163778 -2.26231238 -2.27105248 0.00059320 1.07022203 - GY12 / ANGSTROM 1.05520388 1.05308675 1.03497979 0.00014749 1.15893262 - GZ12 / ANGSTROM 0.51851901 0.51992236 0.53046336 -0.00039549 1.31275752 - GX13 / ANGSTROM -1.33906713 -1.33943126 -1.34123283 -0.00052814 1.65365911 - GY13 / ANGSTROM 1.02740015 1.02360790 1.01113296 0.00015041 2.10462264 - GZ13 / ANGSTROM -0.54258037 -0.54022638 -0.52154028 0.00158303 2.13389878 - GX14 / ANGSTROM -1.64662356 -1.64509934 -1.63233582 -0.00017650 2.18207201 - GY14 / ANGSTROM -2.43063291 -2.43261614 -2.44481815 -0.00033837 2.36268351 - GZ14 / ANGSTROM 0.57030286 0.56757552 0.56248559 0.00031485 3.08047493 - GX15 / ANGSTROM 2.57448907 2.57708845 2.59217798 -0.00013985 3.22908208 - GY15 / ANGSTROM -1.06574668 -1.06437668 -1.05755424 0.00001000 3.71200833 - GZ15 / ANGSTROM 0.69166149 0.69367970 0.69895452 0.00014494 3.86948137 - GX16 / ANGSTROM 0.24684381 0.24368558 0.22845378 -0.00007254 4.15079789 - GY16 / ANGSTROM 2.98507279 2.98244817 2.97157990 0.00012456 4.48979186 - GZ16 / ANGSTROM -0.95201374 -0.95250355 -0.94989591 0.00000226 4.80242680 - GX17 / ANGSTROM 3.90239495 3.90243314 3.90439556 0.00004801 4.97969253 - GY17 / ANGSTROM 0.97775648 0.98033853 0.99156755 -0.00002474 5.11475643 - GZ17 / ANGSTROM 0.16309897 0.16219398 0.14837719 0.00011655 5.59298965 - GX18 / ANGSTROM 2.72911294 2.72680440 2.71645497 -0.00005266 5.61323940 - GY18 / ANGSTROM 3.01995269 3.02004431 3.01916882 0.00006701 6.33142866 - GZ18 / ANGSTROM -0.67278346 -0.67569088 -0.69698690 0.00007799 6.55932351 - GX19 / ANGSTROM -3.76019492 -3.76714379 -3.80865315 0.00017238 7.03328554 - GY19 / ANGSTROM -0.06318717 -0.05957043 -0.03830380 -0.00016852 7.11565349 - GZ19 / ANGSTROM -0.48158154 -0.47935097 -0.47331124 -0.00028540 7.25524170 - GX20 / ANGSTROM -4.37211976 -4.37431780 -4.39038065 -0.00022196 7.40623739 - GY20 / ANGSTROM 1.03876729 1.04911479 1.11145839 -0.00016693 7.52524134 - GZ20 / ANGSTROM 0.79056676 0.78791304 0.76421617 0.00027001 8.47328840 - GX21 / ANGSTROM -3.83679008 -3.83172777 -3.79576981 -0.00014048 8.67110098 - GY21 / ANGSTROM 1.67413191 1.67661074 1.69432264 0.00014677 9.00594713 - GZ21 / ANGSTROM -0.79635728 -0.79986887 -0.82504603 -0.00007715 11.15227339 - Convergence: 0.00000000 (line search) 0.25966127 0.00163850 (total) + E(KS-SCF000) / Hartree -648.49577389 -648.49583709 0.00000000 + GX1 / ANGSTROM 2.08867409 2.09042292 2.09823392 -0.00011801 -0.00000000 + GY1 / ANGSTROM -0.16677622 -0.16615235 -0.16303811 -0.00003631 -0.00000000 + GZ1 / ANGSTROM 0.32883800 0.33070783 0.33648653 0.00004389 -0.00000000 + GX2 / ANGSTROM 0.78042438 0.77836618 0.77052980 -0.00002420 -0.00000000 + GY2 / ANGSTROM 2.11191120 2.11023500 2.10550511 -0.00001366 -0.00000000 + GZ2 / ANGSTROM -0.59500088 -0.59448556 -0.58843800 0.00010624 0.00000000 + GX3 / ANGSTROM 2.82524001 2.82505681 2.82568487 0.00006678 0.01288686 + GY3 / ANGSTROM 0.97684778 0.97824488 0.98321110 0.00000589 0.02558715 + GZ3 / ANGSTROM 0.03133124 0.03163430 0.02773806 -0.00021960 0.03537754 + GX4 / ANGSTROM 2.16752800 2.16577037 2.15970958 0.00015023 0.04465605 + GY4 / ANGSTROM 2.12143060 2.12149652 2.12176822 -0.00003148 0.04870037 + GZ4 / ANGSTROM -0.43685176 -0.43782832 -0.44431930 0.00003613 0.05752313 + GX5 / ANGSTROM -3.65129639 -3.65213400 -3.65738395 -0.00004153 0.07013681 + GY5 / ANGSTROM 0.92350277 0.92833089 0.95021560 0.00009391 0.07682741 + GZ5 / ANGSTROM -0.02059029 -0.02084599 -0.02801447 0.00016370 0.09763541 + GX6 / ANGSTROM 0.68849047 0.69020841 0.69716283 0.00055535 0.11267897 + GY6 / ANGSTROM -0.20291072 -0.20442695 -0.20845620 -0.00003913 0.17941024 + GZ6 / ANGSTROM 0.17077333 0.17255476 0.18340034 0.00012809 0.20105599 + GX7 / ANGSTROM 0.04626381 0.04638429 0.04622064 -0.00010266 0.21713085 + GY7 / ANGSTROM 0.96335687 0.96124487 0.95595883 -0.00004756 0.26108658 + GZ7 / ANGSTROM -0.29349916 -0.29059309 -0.27150289 -0.00107592 0.26752412 + GX8 / ANGSTROM 0.64523361 0.64873018 0.66662954 0.00064433 0.27234684 + GY8 / ANGSTROM -2.48415549 -2.48678216 -2.49635192 -0.00095928 0.30778973 + GZ8 / ANGSTROM 0.93058413 0.92951809 0.92465158 0.00033435 0.32047374 + GX9 / ANGSTROM -1.92143766 -1.92235760 -1.93897432 0.00024481 0.34025499 + GY9 / ANGSTROM 1.17860107 1.17405186 1.13065570 0.00007685 0.35222831 + GZ9 / ANGSTROM 1.68865676 1.69040472 1.70608533 -0.00069936 0.36933092 + GX10 / ANGSTROM -1.32444335 -1.32147341 -1.30797623 0.00035660 0.42535434 + GY10 / ANGSTROM -1.54050832 -1.54321558 -1.55374203 0.00037904 0.45512402 + GZ10 / ANGSTROM 0.30277698 0.30103004 0.30240772 -0.00014666 0.51881259 + GX11 / ANGSTROM 0.03921433 0.04211082 0.05581774 -0.00110567 0.57511072 + GY11 / ANGSTROM -1.48906801 -1.49169154 -1.50114947 0.00066406 0.73047852 + GZ11 / ANGSTROM 0.50595224 0.50545448 0.50683400 -0.00054853 0.85247897 + GX12 / ANGSTROM -2.26111577 -2.26168226 -2.26879665 0.00062483 1.07229230 + GY12 / ANGSTROM 1.05461492 1.05286756 1.03797232 0.00016187 1.16169023 + GZ12 / ANGSTROM 0.51835126 0.51969428 0.52869351 -0.00034109 1.31508551 + GX13 / ANGSTROM -1.33871244 -1.33913910 -1.34073697 -0.00057655 1.65660860 + GY13 / ANGSTROM 1.02800121 1.02361580 1.01210939 0.00015973 2.11054595 + GZ13 / ANGSTROM -0.54249451 -0.54018370 -0.52427174 0.00161412 2.13854673 + GX14 / ANGSTROM -1.64709626 -1.64518956 -1.63391825 -0.00018994 2.18530871 + GY14 / ANGSTROM -2.42880928 -2.43151868 -2.44271983 -0.00035716 2.36709007 + GZ14 / ANGSTROM 0.57087152 0.56731243 0.56113377 0.00031700 3.08429646 + GX15 / ANGSTROM 2.57332933 2.57609549 2.58918059 -0.00015686 3.23303960 + GY15 / ANGSTROM -1.06541351 -1.06394327 -1.05788916 0.00001559 3.71622111 + GZ15 / ANGSTROM 0.69157055 0.69389865 0.69910529 0.00014589 3.87427916 + GX16 / ANGSTROM 0.24727165 0.24356165 0.22990890 -0.00011873 4.15513828 + GY16 / ANGSTROM 2.98506378 2.98177846 2.97114203 0.00010204 4.49473826 + GZ16 / ANGSTROM -0.95171721 -0.95258338 -0.95174288 0.00002939 4.80778222 + GX17 / ANGSTROM 3.90150645 3.90134907 3.90264489 0.00005010 4.99189699 + GY17 / ANGSTROM 0.97717130 0.98031937 0.99098569 -0.00002225 5.12343144 + GZ17 / ANGSTROM 0.16274248 0.16276642 0.15303763 0.00012982 5.59981641 + GX18 / ANGSTROM 2.72919378 2.72627088 2.71604136 -0.00005432 5.61976871 + GY18 / ANGSTROM 3.01918108 3.01934640 3.01889669 0.00005559 6.33897505 + GZ18 / ANGSTROM -0.67237455 -0.67560747 -0.69440262 0.00007953 6.56714276 + GX19 / ANGSTROM -3.75897390 -3.76616369 -3.80165031 0.00017500 7.05386120 + GY19 / ANGSTROM -0.06382737 -0.05981668 -0.04132172 -0.00020384 7.12342173 + GZ19 / ANGSTROM -0.48162643 -0.47871729 -0.47185368 -0.00030188 7.26337032 + GX20 / ANGSTROM -4.37105838 -4.37309353 -4.38618691 -0.00023913 7.41581233 + GY20 / ANGSTROM 1.03748043 1.04888283 1.10380361 -0.00016125 7.54701466 + GZ20 / ANGSTROM 0.79031947 0.78798831 0.76854459 0.00028430 8.47955211 + GX21 / ANGSTROM -3.83605573 -3.83091392 -3.79996108 -0.00014043 8.67803069 + GY21 / ANGSTROM 1.67298593 1.67581278 1.69112415 0.00015736 9.03416418 + GZ21 / ANGSTROM -0.79609318 -0.79959949 -0.82105279 -0.00007940 11.18795289 + Convergence: 0.00000000 (line search) 0.22354651 0.00168524 (total) Geometry written to block 11 of record 700 @@ -6277,62 +6277,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.968620686 -0.307753794 0.636280089 - 2 C 6.00 1.454561064 3.979649294 -1.108693137 - 3 C 6.00 5.341839237 1.858666081 0.048472480 - 4 C 6.00 4.081243494 4.010509042 -0.841850682 - 5 C 6.00 -6.915231823 1.801720224 -0.057052374 - 6 C 6.00 1.319751164 -0.394555345 0.350480280 - 7 C 6.00 0.087452161 1.806555648 -0.506287627 - 8 O 8.00 1.266322759 -4.720213906 1.748179505 - 9 O 8.00 -3.672882928 2.119796921 3.230910098 - 10 O 8.00 -2.468287373 -2.939760919 0.574984407 - 11 C 6.00 0.109980180 -2.839621094 0.960325836 - 12 C 6.00 -4.291667220 1.955828355 1.002430482 - 13 O 8.00 -2.534562723 1.910764381 -0.985568297 - 14 H 1.00 -3.084667654 -4.620036737 1.062943710 - 15 H 1.00 4.898506461 -1.998487879 1.320832614 - 16 H 1.00 0.431715084 5.615472184 -1.795043131 - 17 H 1.00 7.378238322 1.873791113 0.280392246 - 18 H 1.00 5.133355935 5.705402209 -1.317114352 - 19 H 1.00 -7.197311378 -0.072383699 -0.894428615 - 20 H 1.00 -8.296617035 2.100351965 1.444159271 - 21 H 1.00 -7.172965397 3.201805770 -1.559111044 + 1 C 6.00 3.965087461 -0.308097370 0.635867385 + 2 C 6.00 1.456090306 3.978828021 -1.111986661 + 3 C 6.00 5.339770532 1.857999710 0.052417345 + 4 C 6.00 4.081259621 4.009560856 -0.839641797 + 5 C 6.00 -6.911454022 1.795647246 -0.052939669 + 6 C 6.00 1.317446816 -0.393925122 0.346576413 + 7 C 6.00 0.087344360 1.806500387 -0.513066106 + 8 O 8.00 1.259747268 -4.717421449 1.747338256 + 9 O 8.00 -3.664130437 2.136629623 3.224034036 + 10 O 8.00 -2.471716864 -2.936146911 0.571467777 + 11 C 6.00 0.105480245 -2.836761389 0.957777459 + 12 C 6.00 -4.287404312 1.961483409 0.999085932 + 13 O 8.00 -2.533625679 1.912609555 -0.990729998 + 14 H 1.00 -3.087658022 -4.616071496 1.060389153 + 15 H 1.00 4.892842217 -1.999120781 1.321117533 + 16 H 1.00 0.434464865 5.614644728 -1.798533396 + 17 H 1.00 7.374930033 1.872691550 0.289199208 + 18 H 1.00 5.132574341 5.704887964 -1.312230769 + 19 H 1.00 -7.184077941 -0.078086743 -0.891674231 + 20 H 1.00 -8.288692016 2.085886534 1.452338804 + 21 H 1.00 -7.180885756 3.195761493 -1.551564915 Bond lengths in Bohr (Angstrom) - 1- 3 2.631467661 1- 6 2.665656727 1-15 2.047408474 2- 4 2.640382133 2- 7 2.637084592 - ( 1.392512712) ( 1.410604787) ( 1.083441902) ( 1.397230048) ( 1.395485064) + 1- 3 2.630996780 1- 6 2.664780788 1-15 2.046913977 2- 4 2.639437471 2- 7 2.636508799 + ( 1.392263533) ( 1.410141260) ( 1.083180226) ( 1.396730154) ( 1.395180368) - 2-16 2.047732097 3- 4 2.648056852 3-17 2.049618690 4-18 2.050726455 5-12 2.833609794 - ( 1.083613156) ( 1.401291334) ( 1.084611498) ( 1.085197702) ( 1.499481722) + 2-16 2.047183739 3- 4 2.647420365 3-17 2.048940140 4-18 2.050057800 5-12 2.831942157 + ( 1.083322977) ( 1.400954520) ( 1.084252425) ( 1.084843865) ( 1.498599246) - 5-19 2.071963648 5-20 2.061805623 5-21 2.069503897 6- 7 2.664113677 6-11 2.795318220 - ( 1.096435941) ( 1.091060545) ( 1.095134296) ( 1.409788240) ( 1.479218694) + 5-19 2.070912487 5-20 2.060797569 5-21 2.068523867 6- 7 2.663458229 6-11 2.794616023 + ( 1.095879690) ( 1.090527106) ( 1.094615687) ( 1.409441392) ( 1.478847107) - 7-13 2.667495356 8-11 2.344028772 9-12 2.318598950 10-11 2.608827242 10-14 1.855089151 - ( 1.411577747) ( 1.240406604) ( 1.226949721) ( 1.380531919) ( 0.981670899) + 7-13 2.666253157 8-11 2.343634117 9-12 2.317226917 10-11 2.607883738 10-14 1.854878496 + ( 1.410920404) ( 1.240197761) ( 1.226223672) ( 1.380032638) ( 0.981559426) - 12-13 2.653598712 - ( 1.404223960) + 12-13 2.652827846 + ( 1.403816036) Bond angles - 1- 3- 4 119.71484263 1- 3-17 119.95231088 1- 6- 7 117.85388305 1- 6-11 115.79491120 + 1- 3- 4 119.69870614 1- 3-17 119.95086494 1- 6- 7 117.85937365 1- 6-11 115.80441941 - 2- 4- 3 119.87153144 2- 4-18 119.77662772 2- 7- 6 120.96440981 2- 7-13 115.87066676 + 2- 4- 3 119.87489416 2- 4-18 119.72862206 2- 7- 6 120.94755253 2- 7-13 115.90284242 - 3- 1- 6 121.42738620 3- 1-15 121.16668839 3- 4-18 120.35117448 4- 2- 7 120.15042317 + 3- 1- 6 121.43808701 3- 1-15 121.16973328 3- 4-18 120.39579430 4- 2- 7 120.16545505 - 4- 2-16 121.42937149 4- 3-17 120.33284357 5-12- 9 127.61176547 5-12-13 109.39252593 + 4- 2-16 121.44241522 4- 3-17 120.35042685 5-12- 9 127.61457983 5-12-13 109.44162999 - 6- 1-15 117.40479864 6- 7-13 123.00606043 6-11- 8 124.16606838 6-11-10 115.40828484 + 6- 1-15 117.39131559 6- 7-13 123.00421558 6-11- 8 124.16187385 6-11-10 115.43527552 - 7- 2-16 118.41838917 7- 6-11 126.34591806 7-13-12 121.12627525 8-11-10 120.42336301 + 7- 2-16 118.39068973 7- 6-11 126.33146239 7-13-12 121.07944151 8-11-10 120.40040941 - 9-12-13 122.99302776 11-10-14 108.92242374 12- 5-19 109.04747699 12- 5-20 109.88963746 + 9-12-13 122.94117926 11-10-14 108.88245787 12- 5-19 108.99091614 12- 5-20 109.85554833 - 12- 5-21 110.48067380 19- 5-20 109.51518245 19- 5-21 107.55617306 20- 5-21 110.30606742 + 12- 5-21 110.49907072 19- 5-20 109.58966936 19- 5-21 107.56868016 20- 5-21 110.29266468 BASIS DATA @@ -6666,18 +6666,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 777.56977537 + NUCLEAR REPULSION ENERGY 777.87928946 Eigenvalues of metric - 1 0.554E-03 0.182E-02 0.310E-02 0.449E-02 0.555E-02 0.618E-02 0.748E-02 0.905E-02 + 1 0.552E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.616E-02 0.745E-02 0.903E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.363 MB (compressed) written to integral file ( 31.8%) + 110.625 MB (compressed) written to integral file ( 31.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -6685,17 +6685,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43469818. AND WROTE 27104759. INTEGRALS IN 81 RECORDS. CPU TIME: 0.67 SEC, REAL TIME: 1.58 SEC - SORT2 READ 27104759. AND WROTE 39707416. INTEGRALS IN 421 RECORDS. CPU TIME: 0.88 SEC, REAL TIME: 1.62 SEC + SORT1 READ 43470730. AND WROTE 27127851. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.75 SEC + SORT2 READ 27127851. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.12 SEC - FILE SIZES: FILE 1: 118.9 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 458.7 MBYTE + FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -6704,10 +6704,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97870 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.7 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98392 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -6728,54 +6728,54 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14497613 2140.148885 -0.23874 0.55680 -0.89554 0 start - 2 0.000D+00 0.423D-03 -648.14650701 2140.092536 -0.23751 0.53823 -0.88767 1 diag - 3 0.844D-03 0.519D-04 -648.14651107 2140.152261 -0.23032 0.54879 -0.89782 2 diag - 4 0.147D-03 0.676D-04 -648.14652617 2140.122508 -0.23606 0.54711 -0.89062 3 diag - 5 0.866D-04 0.190D-04 -648.14652706 2140.116199 -0.23429 0.54186 -0.89039 4 diag - 6 0.267D-04 0.898D-05 -648.14652736 2140.116699 -0.23547 0.54473 -0.89133 5 diag - 7 0.115D-04 0.195D-05 -648.14652737 2140.120036 -0.23475 0.54421 -0.89097 6 diag - 8 0.323D-05 0.850D-06 -648.14652737 2140.119402 -0.23504 0.54443 -0.89122 7 orth - 9 0.125D-05 0.423D-06 -648.14652737 2140.119366 -0.23498 0.54442 -0.89111 8 diag - 10 0.479D-06 0.134D-06 -648.14652737 2140.119208 -0.23500 0.54439 -0.89118 0 orth + 1 0.000D+00 0.000D+00 -648.49460330 2140.804692 -0.23962 0.55099 -0.89173 0 start + 2 0.000D+00 0.358D-03 -648.49569789 2140.764188 -0.23844 0.53479 -0.88572 1 diag + 3 0.715D-03 0.434D-04 -648.49570090 2140.809150 -0.23252 0.54423 -0.89387 2 diag + 4 0.123D-03 0.566D-04 -648.49571152 2140.785275 -0.23732 0.54252 -0.88805 3 diag + 5 0.724D-04 0.155D-04 -648.49571210 2140.781434 -0.23574 0.53794 -0.88780 4 diag + 6 0.221D-04 0.761D-05 -648.49571231 2140.781751 -0.23676 0.54044 -0.88862 5 diag + 7 0.970D-05 0.152D-05 -648.49571232 2140.784305 -0.23618 0.54005 -0.88831 6 diag + 8 0.262D-05 0.754D-06 -648.49571232 2140.783733 -0.23641 0.54023 -0.88853 7 orth + 9 0.106D-05 0.340D-06 -648.49571233 2140.783693 -0.23637 0.54023 -0.88844 8 diag + 10 0.391D-06 0.111D-06 -648.49571233 2140.783585 -0.23639 0.54020 -0.88849 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146527372855 - Nuclear energy 777.56977537 - One-electron energy -2426.45733697 - Two-electron energy 1070.05960388 - SCF exchange energy -82.21882705 Factor= 0.2000 - Density functional -69.31856966 B88=-82.67227220 DIRAC=-74.58049696 LYP= -3.26347408 VWN5= -6.23515741 - Virial quotient -1.00516945 - !RKS STATE 1.1 Dipole moment -0.23499794 0.54439224 -0.89117961 - Dipole moment /Debye -0.59726606 1.38361642 -2.26500429 + !RKS STATE 1.1 Energy -648.495712325084 + Nuclear energy 777.87928946 + One-electron energy -2427.09320832 + Two-electron energy 1070.39179250 + SCF exchange energy -82.22640171 Factor= 0.2000 + Density functional -69.67358597 B88=-82.67916499 DIRAC=-74.58743063 LYP= -3.26378878 VWN3= -8.07328320 + Virial quotient -1.00565555 + !RKS STATE 1.1 Dipole moment -0.23638792 0.54019873 -0.88849303 + Dipole moment /Debye -0.60079882 1.37295828 -2.25817610 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.197668 -19.195640 -19.147177 -19.147115 -10.337737 -10.333422 -10.272664 -10.222395 -10.210507 -10.206426 + -19.201422 -19.199186 -19.150764 -19.150703 -10.341484 -10.337098 -10.276279 -10.225981 -10.214069 -10.210015 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204625 -10.202050 -10.195240 -1.119035 -1.109581 -1.035263 -1.026448 -0.878856 -0.788543 -0.782521 + -10.208150 -10.205640 -10.198695 -1.122931 -1.113537 -1.039119 -1.030126 -0.882495 -0.792186 -0.786171 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747404 -0.680393 -0.643985 -0.610431 -0.588086 -0.528706 -0.506283 -0.494509 -0.482761 -0.469550 + -0.751068 -0.684018 -0.647628 -0.614004 -0.591735 -0.532304 -0.509917 -0.498174 -0.486390 -0.473179 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467346 -0.456154 -0.449884 -0.446903 -0.414303 -0.405089 -0.400129 -0.389650 -0.380020 -0.365207 + -0.470937 -0.459814 -0.453523 -0.450424 -0.417913 -0.408657 -0.403689 -0.393279 -0.383590 -0.368821 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360306 -0.321536 -0.309664 -0.284854 -0.280624 -0.270020 -0.257629 -0.061243 -0.016691 + -0.363811 -0.325109 -0.313207 -0.288378 -0.284164 -0.273521 -0.261075 -0.064630 -0.019963 - HOMO 47.1 -0.257629 = -7.0104eV - LUMO 48.1 -0.061243 = -1.6665eV - LUMO-HOMO 0.196386 = 5.3439eV + HOMO 47.1 -0.261075 = -7.1042eV + LUMO 48.1 -0.064630 = -1.7587eV + LUMO-HOMO 0.196445 = 5.3455eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 103.84 500 610 700 900 950 970 1000 129 960 1100 + 1 20 103.96 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -6784,50 +6784,50 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 620.36 23.96 21.66 22.98 22.73 23.37 23.98 25.30 25.83 24.57 25.88 - REAL TIME * 765.20 SEC + CPU TIMES * 1060.74 42.93 38.00 40.78 40.89 40.92 43.08 42.94 45.57 42.83 45.46 + REAL TIME * 1252.37 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 620.3 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1060.6 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14652737 - C 2.1001036184 -0.1628562937 0.3367049217 - C 0.7697205642 2.1059397061 -0.5866951397 - C 2.8267795785 0.9835637293 0.0256505317 - C 2.1597010413 2.1222699818 -0.4454881945 - C -3.6593830755 0.9534292796 -0.0301908162 - C 0.6983822375 -0.2087896963 0.1854661765 - C 0.0462776905 0.9559880756 -0.2679158733 - O 0.6701091431 -2.4978296205 0.9250967512 - O -1.9436059370 1.1217482184 1.7097239883 - O -1.3061614231 -1.5556544781 0.3042686440 - C 0.0581990048 -1.5026627651 0.5081825458 - C -2.2710524814 1.0349797904 0.5304633648 - O -1.3412328276 1.0111329623 -0.5215402808 - H -1.6323358201 -2.4448181461 0.5624855857 - H 2.5921779772 -1.0575542379 0.6989545161 - H 0.2284537831 2.9715798973 -0.9498959143 - H 3.9043955625 0.9915675513 0.1483771861 - H 2.7164549667 3.0191688172 -0.6969868966 - H -3.8086531471 -0.0383038040 -0.4733112381 - H -4.3903806468 1.1114583910 0.7642161724 - H -3.7957698091 1.6943226412 -0.8250460309 + KS-SCF000/6-31G ENERGY=-648.49571233 + C 2.0982339159 -0.1630381062 0.3364865283 + C 0.7705298043 2.1055051073 -0.5884379976 + C 2.8256848667 0.9832111009 0.0277380644 + C 2.1597095753 2.1217682230 -0.4443193028 + C -3.6573839494 0.9502155981 -0.0280144665 + C 0.6971628293 -0.2084561967 0.1834003391 + C 0.0462206445 0.9559588328 -0.2715028900 + O 0.6666295434 -2.4963519161 0.9246515814 + O -1.9389743180 1.1306557004 1.7060853326 + O -1.3079762315 -1.5537420274 0.3024077234 + C 0.0558177415 -1.5011494745 0.5068340028 + C -2.2687966477 1.0379723161 0.5286935051 + O -1.3407369657 1.0121093862 -0.5242717351 + H -1.6339182546 -2.4427198309 0.5611337722 + H 2.5891805885 -1.0578891553 0.6991052889 + H 0.2299089047 2.9711420267 -0.9517428829 + H 3.9026448915 0.9909856880 0.1530376297 + H 2.7160413649 3.0188966905 -0.6944026161 + H -3.8016503140 -0.0413217248 -0.4718536808 + H -4.3861869074 1.1038036142 0.7685445950 + H -3.7999610823 1.6911241477 -0.8210527911 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -6846,29 +6846,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000778001 0.000012925 0.000426952 - 2 -0.001162680 -0.000325713 -0.000108953 - 3 -0.000290526 -0.000408585 -0.000382277 - 4 0.000549547 0.000151006 -0.000280893 - 5 0.000094043 0.000450515 -0.000075910 - 6 -0.000301389 -0.000318716 -0.000286349 - 7 0.001365555 0.001076519 0.001355553 - 8 0.000537957 -0.000673216 0.000478018 - 9 0.000562277 0.000048147 0.002604326 - 10 -0.000278296 -0.000101310 0.000304270 - 11 0.000252869 0.000387691 -0.001242037 - 12 0.000836673 -0.000111970 -0.002361963 - 13 -0.001435472 -0.000628682 0.000287137 - 14 -0.000351177 0.000427036 -0.000106197 - 15 -0.000214091 0.000179245 0.000104984 - 16 -0.000023333 -0.000060798 -0.000168184 - 17 0.000028484 0.000069589 0.000114672 - 18 0.000109803 0.000041028 -0.000004316 - 19 -0.000525130 -0.000553651 -0.000189721 - 20 -0.000619658 -0.000295006 0.000121185 - 21 0.000086543 0.000633946 -0.000590295 - - Nuclear force contribution to virial = 0.018302053 + 1 0.000669031 0.000030337 0.000344380 + 2 -0.000903731 -0.000297620 -0.000074934 + 3 -0.000224568 -0.000334028 -0.000337746 + 4 0.000489137 0.000099857 -0.000234484 + 5 0.000033801 0.000465845 -0.000067603 + 6 -0.000157719 -0.000274785 -0.000243660 + 7 0.001195333 0.000886738 0.001104819 + 8 0.000493720 -0.000620160 0.000453818 + 9 0.000405286 0.000046659 0.001751235 + 10 -0.000129180 -0.000039273 0.000246368 + 11 0.000031083 0.000354891 -0.001135670 + 12 0.000868706 -0.000101936 -0.001813493 + 13 -0.001372378 -0.000486434 0.000546849 + 14 -0.000299777 0.000301921 -0.000094640 + 15 -0.000237044 0.000152055 0.000103923 + 16 -0.000064387 -0.000073387 -0.000139073 + 17 -0.000006134 0.000073688 0.000137198 + 18 0.000011943 0.000047736 -0.000029689 + 19 -0.000419408 -0.000455642 -0.000138962 + 20 -0.000475794 -0.000288619 0.000081611 + 21 0.000092081 0.000512154 -0.000460249 + + Nuclear force contribution to virial = 0.012860306 Reading points 1 to 11 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -6879,71 +6879,71 @@ Optimization point 11 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14666355 -648.14652737 0.00000000 - GX1 / ANGSTROM 2.09105576 2.10010362 2.09330109 0.00147021 -0.00000000 - GY1 / ANGSTROM -0.16636607 -0.16285629 -0.16560499 0.00002442 -0.00000000 - GZ1 / ANGSTROM 0.33061652 0.33670492 0.33200928 0.00080682 -0.00000000 - GX2 / ANGSTROM 0.77851556 0.76972056 0.77572044 -0.00219715 0.00000000 - GY2 / ANGSTROM 2.11055287 2.10593971 2.10897616 -0.00061551 0.00000000 - GZ2 / ANGSTROM -0.59438437 -0.58669514 -0.59189332 -0.00020589 0.00000000 - GX3 / ANGSTROM 2.82579306 2.82677958 2.82565289 -0.00054901 0.01300079 - GY3 / ANGSTROM 0.97831135 0.98356373 0.97980445 -0.00077211 0.02556717 - GZ3 / ANGSTROM 0.03138909 0.02565053 0.03030167 -0.00072240 0.03533325 - GX4 / ANGSTROM 2.16623400 2.15970104 2.16385327 0.00103849 0.04468918 - GY4 / ANGSTROM 2.12187244 2.12226998 2.12204835 0.00028536 0.04832177 - GZ4 / ANGSTROM -0.43784073 -0.44548819 -0.43902183 -0.00053081 0.05732925 - GX5 / ANGSTROM -3.65304619 -3.65938308 -3.65480031 0.00017772 0.07032070 - GY5 / ANGSTROM 0.92869252 0.95342928 0.93598736 0.00085135 0.07654007 - GZ5 / ANGSTROM -0.02106976 -0.03019082 -0.02309879 -0.00014345 0.09841523 - GX6 / ANGSTROM 0.69047042 0.69838224 0.69233224 -0.00056954 0.11125055 - GY6 / ANGSTROM -0.20468601 -0.20878970 -0.20616620 -0.00060229 0.17888945 - GZ6 / ANGSTROM 0.17271353 0.18546618 0.17608252 -0.00054112 0.19895406 - GX7 / ANGSTROM 0.04639345 0.04627769 0.04610755 0.00258052 0.21950750 - GY7 / ANGSTROM 0.96123749 0.95598808 0.95910807 0.00203433 0.26255844 - GZ7 / ANGSTROM -0.29049198 -0.26791587 -0.28488971 0.00256162 0.26660561 - GX8 / ANGSTROM 0.64908747 0.67010914 0.65524581 0.00101659 0.27181490 - GY8 / ANGSTROM -2.48751265 -2.49782962 -2.48961974 -0.00127219 0.30679766 - GZ8 / ANGSTROM 0.93012904 0.92509675 0.93056583 0.00090332 0.31934225 - GX9 / ANGSTROM -1.92313461 -1.94360594 -1.92815734 0.00106255 0.33922747 - GY9 / ANGSTROM 1.17431234 1.12174822 1.16318382 0.00009098 0.35047220 - GZ9 / ANGSTROM 1.69090101 1.70972399 1.69436827 0.00492146 0.36826115 - GX10 / ANGSTROM -1.32151920 -1.30616142 -1.31684656 -0.00052590 0.42418251 - GY10 / ANGSTROM -1.54405485 -1.55565448 -1.54909854 -0.00019145 0.45348240 - GZ10 / ANGSTROM 0.30109452 0.30426864 0.30088776 0.00057499 0.51599317 - GX11 / ANGSTROM 0.04235107 0.05819900 0.04701831 0.00047785 0.57367295 - GY11 / ANGSTROM -1.49236739 -1.50266277 -1.49555601 0.00073263 0.72718093 - GZ11 / ANGSTROM 0.50581918 0.50818255 0.50690330 -0.00234711 0.84975840 - GX12 / ANGSTROM -2.26231238 -2.27105248 -2.26458650 0.00158108 1.06851768 - GY12 / ANGSTROM 1.05308675 1.03497979 1.04924714 -0.00021159 1.15888776 - GZ12 / ANGSTROM 0.51992236 0.53046336 0.52174280 -0.00446346 1.31316978 - GX13 / ANGSTROM -1.33943126 -1.34123283 -1.33996996 -0.00271265 1.65250647 - GY13 / ANGSTROM 1.02360790 1.01113296 1.01900515 -0.00118804 2.09892793 - GZ13 / ANGSTROM -0.54022638 -0.52154028 -0.53702366 0.00054261 2.13009631 - GX14 / ANGSTROM -1.64509934 -1.63233582 -1.63980216 -0.00066363 2.18053209 - GY14 / ANGSTROM -2.43261614 -2.44481815 -2.43867624 0.00080698 2.36731947 - GZ14 / ANGSTROM 0.56757552 0.56248559 0.56331565 -0.00020068 3.07822652 - GX15 / ANGSTROM 2.57708845 2.59217798 2.58155478 -0.00040457 3.22802424 - GY15 / ANGSTROM -1.06437668 -1.05755424 -1.06277493 0.00033872 3.71391612 - GZ15 / ANGSTROM 0.69367970 0.69895452 0.69401851 0.00019839 3.85851653 - GX16 / ANGSTROM 0.24368558 0.22845378 0.23902539 -0.00004409 4.14437994 - GY16 / ANGSTROM 2.98244817 2.97157990 2.97917448 -0.00011489 4.48041540 - GZ16 / ANGSTROM -0.95250355 -0.94989591 -0.95098094 -0.00031782 4.80230892 - GX17 / ANGSTROM 3.90243314 3.90439556 3.90252413 0.00005383 4.97938772 - GY17 / ANGSTROM 0.98033853 0.99156755 0.98366382 0.00013150 5.10586419 - GZ17 / ANGSTROM 0.16219398 0.14837719 0.15881925 0.00021670 5.58874426 - GX18 / ANGSTROM 2.72680440 2.71645497 2.72326215 0.00020750 5.61520720 - GY18 / ANGSTROM 3.02004431 3.01916882 3.02006583 0.00007753 6.32887303 - GZ18 / ANGSTROM -0.67569088 -0.69698690 -0.67995698 -0.00000816 6.55432953 - GX19 / ANGSTROM -3.76714379 -3.80865315 -3.78001076 -0.00099235 7.01474957 - GY19 / ANGSTROM -0.05957043 -0.03830380 -0.05399888 -0.00104625 7.12093412 - GZ19 / ANGSTROM -0.47935097 -0.47331124 -0.47424413 -0.00035852 7.25372390 - GX20 / ANGSTROM -4.37431780 -4.39038065 -4.37711183 -0.00117098 7.39966713 - GY20 / ANGSTROM 1.04911479 1.11145839 1.07004172 -0.00055748 7.47974451 - GZ20 / ANGSTROM 0.78791304 0.76421617 0.78235946 0.00022901 8.47690332 - GX21 / ANGSTROM -3.83172777 -3.79576981 -3.82213261 0.00016354 8.65135570 - GY21 / ANGSTROM 1.67661074 1.69432264 1.67986918 0.00119798 8.99363355 - GZ21 / ANGSTROM -0.79986887 -0.82504603 -0.80774495 -0.00111550 11.13224661 - Convergence: 0.00000000 (line search) 0.18861368 0.00543909 (total) + E(KS-SCF000) / Hartree -648.49583709 -648.49571233 0.00000000 + GX1 / ANGSTROM 2.09042292 2.09823392 2.09256482 0.00126428 -0.00000000 + GY1 / ANGSTROM -0.16615235 -0.16303811 -0.16540486 0.00005733 -0.00000000 + GZ1 / ANGSTROM 0.33070783 0.33648653 0.33195500 0.00065078 -0.00000000 + GX2 / ANGSTROM 0.77836618 0.77052980 0.77583770 -0.00170780 -0.00000000 + GY2 / ANGSTROM 2.11023500 2.10550511 2.10882104 -0.00056242 -0.00000000 + GZ2 / ANGSTROM -0.59448556 -0.58843800 -0.59211163 -0.00014161 0.00000000 + GX3 / ANGSTROM 2.82505681 2.82568487 2.82500686 -0.00042437 0.01299167 + GY3 / ANGSTROM 0.97824488 0.98321110 0.97964747 -0.00063122 0.02558238 + GZ3 / ANGSTROM 0.03163430 0.02773806 0.03050414 -0.00063825 0.03537071 + GX4 / ANGSTROM 2.16577037 2.15970958 2.16360324 0.00092434 0.04474022 + GY4 / ANGSTROM 2.12149652 2.12176822 2.12173257 0.00018870 0.04846976 + GZ4 / ANGSTROM -0.43782832 -0.44431930 -0.43885904 -0.00044311 0.05740321 + GX5 / ANGSTROM -3.65213400 -3.65738395 -3.65368596 0.00006387 0.07050007 + GY5 / ANGSTROM 0.92833089 0.95021560 0.93496782 0.00088032 0.07673860 + GZ5 / ANGSTROM -0.02084599 -0.02801447 -0.02285163 -0.00012775 0.09852397 + GX6 / ANGSTROM 0.69020841 0.69716283 0.69195688 -0.00029805 0.11139344 + GY6 / ANGSTROM -0.20442695 -0.20845620 -0.20568082 -0.00051927 0.17933483 + GZ6 / ANGSTROM 0.17255476 0.18340034 0.17584802 -0.00046045 0.19986743 + GX7 / ANGSTROM 0.04638429 0.04622064 0.04612648 0.00225885 0.22026853 + GY7 / ANGSTROM 0.96124487 0.95595883 0.95940766 0.00167569 0.26275313 + GZ7 / ANGSTROM -0.29059309 -0.27150289 -0.28510019 0.00208780 0.26735892 + GX8 / ANGSTROM 0.64873018 0.66662954 0.65412573 0.00093300 0.27246250 + GY8 / ANGSTROM -2.48678216 -2.49635192 -2.48876302 -0.00117193 0.30764589 + GZ8 / ANGSTROM 0.92951809 0.92465158 0.92970268 0.00085759 0.32034606 + GX9 / ANGSTROM -1.92235760 -1.93897432 -1.92721307 0.00076588 0.34008465 + GY9 / ANGSTROM 1.17405186 1.13065570 1.16246283 0.00008817 0.35178974 + GZ9 / ANGSTROM 1.69040472 1.70608533 1.69398548 0.00330936 0.36911202 + GX10 / ANGSTROM -1.32147341 -1.30797623 -1.31725211 -0.00024411 0.42548406 + GY10 / ANGSTROM -1.54321558 -1.55374203 -1.54730878 -0.00007421 0.45521188 + GZ10 / ANGSTROM 0.30103004 0.30240772 0.30105242 0.00046557 0.51774209 + GX11 / ANGSTROM 0.04211082 0.05581774 0.04634606 0.00005874 0.57491696 + GY11 / ANGSTROM -1.49169154 -1.50114947 -1.49447385 0.00067065 0.72935599 + GZ11 / ANGSTROM 0.50545448 0.50683400 0.50651102 -0.00214611 0.85216810 + GX12 / ANGSTROM -2.26168226 -2.26879665 -2.26381857 0.00164162 1.07172117 + GY12 / ANGSTROM 1.05286756 1.03797232 1.04880656 -0.00019263 1.16197320 + GZ12 / ANGSTROM 0.51969428 0.52869351 0.52156180 -0.00342700 1.31573321 + GX13 / ANGSTROM -1.33913910 -1.34073697 -1.33956177 -0.00259342 1.65633288 + GY13 / ANGSTROM 1.02361580 1.01210939 1.01955240 -0.00091923 2.10591008 + GZ13 / ANGSTROM -0.54018370 -0.52427174 -0.53700999 0.00103340 2.13629799 + GX14 / ANGSTROM -1.64518956 -1.63391825 -1.64062660 -0.00056650 2.18425246 + GY14 / ANGSTROM -2.43151868 -2.44271983 -2.43643328 0.00057055 2.37154040 + GZ14 / ANGSTROM 0.56731243 0.56113377 0.56359609 -0.00017884 3.08321762 + GX15 / ANGSTROM 2.57609549 2.58918059 2.58039349 -0.00044795 3.23321371 + GY15 / ANGSTROM -1.06394327 -1.05788916 -1.06246299 0.00028734 3.71908294 + GZ15 / ANGSTROM 0.69389865 0.69910529 0.69395584 0.00019639 3.86766661 + GX16 / ANGSTROM 0.24356165 0.22990890 0.23942243 -0.00012167 4.15030044 + GY16 / ANGSTROM 2.98177846 2.97114203 2.97870215 -0.00013868 4.48963640 + GZ16 / ANGSTROM -0.95258338 -0.95174288 -0.95147681 -0.00026281 4.80822245 + GX17 / ANGSTROM 3.90134907 3.90264489 3.90153234 -0.00001159 4.99291590 + GY17 / ANGSTROM 0.98031937 0.99098569 0.98332762 0.00013925 5.11706726 + GZ17 / ANGSTROM 0.16276642 0.15303763 0.15928862 0.00025927 5.59800500 + GX18 / ANGSTROM 2.72627088 2.71604136 2.72289192 0.00002257 5.62191457 + GY18 / ANGSTROM 3.01934640 3.01889669 3.01954456 0.00009021 6.33792173 + GZ18 / ANGSTROM -0.67560747 -0.69440262 -0.67945897 -0.00005610 6.56405452 + GX19 / ANGSTROM -3.76616369 -3.80165031 -3.77824678 -0.00079257 7.04081962 + GY19 / ANGSTROM -0.05981668 -0.04132172 -0.05491774 -0.00086104 7.12918359 + GZ19 / ANGSTROM -0.47871729 -0.47185368 -0.47369222 -0.00026260 7.26299939 + GX20 / ANGSTROM -4.37309353 -4.38618691 -4.37574482 -0.00089912 7.41189602 + GY20 / ANGSTROM 1.04888283 1.10380361 1.06868823 -0.00054541 7.51992247 + GZ20 / ANGSTROM 0.78798831 0.76854459 0.78247858 0.00015422 8.48350901 + GX21 / ANGSTROM -3.83091392 -3.79996108 -3.82147827 0.00017401 8.66614874 + GY21 / ANGSTROM 1.67581278 1.69112415 1.67846445 0.00096783 9.02591206 + GZ21 / ANGSTROM -0.79959949 -0.82105279 -0.80735922 -0.00086974 11.17401574 + Convergence: 0.00000000 (line search) 0.15543356 0.00441032 (total) Geometry written to block 12 of record 700 @@ -6965,62 +6965,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.955765776 -0.312948083 0.627406615 - 2 C 6.00 1.465899187 3.985387369 -1.118516282 - 3 C 6.00 5.339710099 1.851562064 0.057261861 - 4 C 6.00 4.089090067 4.010090216 -0.829631031 - 5 C 6.00 -6.906571644 1.768759777 -0.043650380 - 6 C 6.00 1.308318317 -0.389597646 0.332747745 - 7 C 6.00 0.087130638 1.812451576 -0.538363526 - 8 O 8.00 1.238235123 -4.704699472 1.758514568 - 9 O 8.00 -3.643689304 2.198098855 3.201892002 - 10 O 8.00 -2.488479365 -2.927371990 0.568595468 - 11 C 6.00 0.088851727 -2.826191276 0.957908409 - 12 C 6.00 -4.279448288 1.982789745 0.985950997 - 13 O 8.00 -2.532176253 1.925640662 -1.014827644 - 14 H 1.00 -3.098776992 -4.608430217 1.064512313 - 15 H 1.00 4.878431526 -2.008353564 1.311504905 - 16 H 1.00 0.451692525 5.629823859 -1.797093533 - 17 H 1.00 7.374701831 1.858855221 0.300124889 - 18 H 1.00 5.146219639 5.707097317 -1.284932480 - 19 H 1.00 -7.143185113 -0.102043087 -0.896191516 - 20 H 1.00 -8.271542601 2.022085801 1.478445116 - 21 H 1.00 -7.222783880 3.174492692 -1.526416737 + 1 C 6.00 3.954374425 -0.312569895 0.627304043 + 2 C 6.00 1.466120780 3.985094232 -1.118928817 + 3 C 6.00 5.338489276 1.851265423 0.057644462 + 4 C 6.00 4.088617581 4.009493482 -0.829323393 + 5 C 6.00 -6.904465831 1.766833115 -0.043183313 + 6 C 6.00 1.307609006 -0.388680422 0.332304590 + 7 C 6.00 0.087166420 1.813017724 -0.538761281 + 8 O 8.00 1.236118480 -4.703080522 1.756883447 + 9 O 8.00 -3.641904902 2.196736377 3.201168636 + 10 O 8.00 -2.489245730 -2.923989844 0.568906634 + 11 C 6.00 0.087581366 -2.824146289 0.957167109 + 12 C 6.00 -4.277997107 1.981957166 0.985608957 + 13 O 8.00 -2.531404888 1.926674822 -1.014801815 + 14 H 1.00 -3.100334953 -4.604191638 1.065042265 + 15 H 1.00 4.876237001 -2.007764075 1.311386490 + 16 H 1.00 0.452442820 5.628931286 -1.798030597 + 17 H 1.00 7.372827614 1.858219901 0.301011874 + 18 H 1.00 5.145520016 5.706112257 -1.283991362 + 19 H 1.00 -7.139851677 -0.103779482 -0.895148563 + 20 H 1.00 -8.268959326 2.019528070 1.478670214 + 21 H 1.00 -7.221547355 3.171838130 -1.525687821 Bond lengths in Bohr (Angstrom) - 1- 3 2.631628984 1- 6 2.664897194 1-15 2.047853096 2- 4 2.639165647 2- 7 2.638035234 - ( 1.392598081) ( 1.410202859) ( 1.083677186) ( 1.396586311) ( 1.395988122) + 1- 3 2.631058579 1- 6 2.664241857 1-15 2.047311093 2- 4 2.638551894 2- 7 2.637427886 + ( 1.392296235) ( 1.409856070) ( 1.083390370) ( 1.396261527) ( 1.395666727) - 2-16 2.047743540 3- 4 2.647616523 3-17 2.049445533 4-18 2.050525650 5-12 2.829781785 - ( 1.083619211) ( 1.401058322) ( 1.084519867) ( 1.085091441) ( 1.497456027) + 2-16 2.047174270 3- 4 2.647043555 3-17 2.048855420 4-18 2.049946582 5-12 2.828962681 + ( 1.083317967) ( 1.400755121) ( 1.084207593) ( 1.084785011) ( 1.497022576) - 5-19 2.069472319 5-20 2.060120018 5-21 2.067527818 6- 7 2.664423947 6-11 2.795516613 - ( 1.095117586) ( 1.090168561) ( 1.094088600) ( 1.409952428) ( 1.479323679) + 5-19 2.068923095 5-20 2.059547377 5-21 2.066978326 6- 7 2.663777503 6-11 2.794711898 + ( 1.094826949) ( 1.089865533) ( 1.093797822) ( 1.409610345) ( 1.478897842) - 7-13 2.664694807 8-11 2.343255312 9-12 2.315370821 10-11 2.608531706 10-14 1.855896946 - ( 1.410095761) ( 1.239997306) ( 1.225241469) ( 1.380375528) ( 0.982098366) + 7-13 2.663915956 8-11 2.342878054 9-12 2.315048184 10-11 2.607825304 10-14 1.855440291 + ( 1.409683611) ( 1.239797670) ( 1.225070737) ( 1.380001716) ( 0.981856715) - 12-13 2.656941992 - ( 1.405993148) + 12-13 2.656178416 + ( 1.405589081) Bond angles - 1- 3- 4 119.65167997 1- 3-17 119.96252165 1- 6- 7 117.88565191 1- 6-11 115.70316173 + 1- 3- 4 119.64999385 1- 3-17 119.96122933 1- 6- 7 117.88852184 1- 6-11 115.71045039 - 2- 4- 3 119.90303799 2- 4-18 119.72659277 2- 7- 6 120.87105384 2- 7-13 116.06792100 + 2- 4- 3 119.90357100 2- 4-18 119.71906876 2- 7- 6 120.86950956 2- 7-13 116.07160360 - 3- 1- 6 121.47640450 3- 1-15 121.08936445 3- 4-18 120.36958216 4- 2- 7 120.20687236 + 3- 1- 6 121.47575547 3- 1-15 121.09373214 3- 4-18 120.37654389 4- 2- 7 120.20733381 - 4- 2-16 121.40193869 4- 3-17 120.38579284 5-12- 9 127.60185681 5-12-13 109.56722821 + 4- 2-16 121.40817109 4- 3-17 120.38877223 5-12- 9 127.60306562 5-12-13 109.57418248 - 6- 1-15 117.43401643 6- 7-13 122.96244754 6-11- 8 124.13705188 6-11-10 115.55879145 + 6- 1-15 117.43030958 6- 7-13 122.96068422 6-11- 8 124.13876289 6-11-10 115.55871744 - 7- 2-16 118.39090688 7- 6-11 126.40803040 7-13-12 120.84314685 8-11-10 120.30061136 + 7- 2-16 118.38421402 7- 6-11 126.39791588 7-13-12 120.84197351 8-11-10 120.29901204 - 9-12-13 122.82864096 11-10-14 108.67279068 12- 5-19 108.92986393 12- 5-20 109.69389535 + 9-12-13 122.82048074 11-10-14 108.68075119 12- 5-19 108.91328951 12- 5-20 109.69709219 - 12- 5-21 110.57923041 19- 5-20 109.86342304 19- 5-21 107.56013833 20- 5-21 110.17756966 + 12- 5-21 110.58307508 19- 5-20 109.86719284 19- 5-21 107.56459420 20- 5-21 110.17867886 BASIS DATA @@ -7354,18 +7354,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 777.99415584 + NUCLEAR REPULSION ENERGY 778.22808384 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.614E-02 0.742E-02 0.905E-02 + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.613E-02 0.741E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.625 MB (compressed) written to integral file ( 31.8%) + 110.625 MB (compressed) written to integral file ( 31.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -7373,17 +7373,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43472292. AND WROTE 27159474. INTEGRALS IN 81 RECORDS. CPU TIME: 0.77 SEC, REAL TIME: 1.95 SEC - SORT2 READ 27159474. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.06 SEC, REAL TIME: 1.77 SEC + SORT1 READ 43472778. AND WROTE 27171394. INTEGRALS IN 81 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 2.51 SEC + SORT2 READ 27171394. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.41 SEC, REAL TIME: 2.14 SEC FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -7392,10 +7392,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98418 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98308 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -7416,53 +7416,53 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14569646 2140.922760 -0.23682 0.51134 -0.87198 0 start - 2 0.000D+00 0.322D-03 -648.14658182 2140.976868 -0.23720 0.52528 -0.87728 1 diag - 3 0.642D-03 0.399D-04 -648.14658600 2140.926759 -0.24432 0.51679 -0.87292 2 diag - 4 0.108D-03 0.458D-04 -648.14659293 2140.950980 -0.23868 0.51909 -0.87530 3 diag - 5 0.611D-04 0.155D-04 -648.14659352 2140.954311 -0.24062 0.52228 -0.87625 4 diag - 6 0.216D-04 0.768D-05 -648.14659371 2140.955752 -0.23951 0.52034 -0.87533 5 diag - 7 0.934D-05 0.187D-05 -648.14659372 2140.952661 -0.24007 0.52076 -0.87566 6 diag - 8 0.266D-05 0.595D-06 -648.14659373 2140.952967 -0.23988 0.52061 -0.87546 7 orth - 9 0.960D-06 0.356D-06 -648.14659372 2140.952997 -0.24005 0.52066 -0.87573 0 orth + 1 0.000D+00 0.000D+00 -648.49521198 2141.447808 -0.23708 0.51303 -0.87302 0 start + 2 0.000D+00 0.257D-03 -648.49577488 2141.487970 -0.23815 0.52496 -0.87726 1 diag + 3 0.513D-03 0.317D-04 -648.49577745 2141.451559 -0.24308 0.51734 -0.87250 2 diag + 4 0.864D-04 0.369D-04 -648.49578199 2141.468671 -0.23943 0.51982 -0.87603 3 diag + 5 0.489D-04 0.120D-04 -648.49578234 2141.471914 -0.24055 0.52226 -0.87591 4 diag + 6 0.168D-04 0.604D-05 -648.49578246 2141.472515 -0.23986 0.52073 -0.87551 5 diag + 7 0.724D-05 0.141D-05 -648.49578246 2141.470301 -0.24025 0.52107 -0.87572 6 diag + 8 0.200D-05 0.466D-06 -648.49578247 2141.470595 -0.24009 0.52092 -0.87557 7 orth + 9 0.744D-06 0.265D-06 -648.49578246 2141.470529 -0.24026 0.52100 -0.87578 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146593724113 - Nuclear energy 777.99415584 - One-electron energy -2427.29540104 - Two-electron energy 1070.47649838 - SCF exchange energy -82.22329580 Factor= 0.2000 - Density functional -69.32184690 B88=-82.67604544 DIRAC=-74.58449328 LYP= -3.26371795 VWN5= -6.23538517 - Virial quotient -1.00514157 - !RKS STATE 1.1 Dipole moment -0.24005487 0.52065810 -0.87573081 - Dipole moment /Debye -0.61011864 1.32329422 -2.22573991 + !RKS STATE 1.1 Energy -648.495782464352 + Nuclear energy 778.22808384 + One-electron energy -2427.78323108 + Two-electron energy 1070.73526461 + SCF exchange energy -82.22949642 Factor= 0.2000 + Density functional -69.67589983 B88=-82.68181331 DIRAC=-74.59024776 LYP= -3.26396945 VWN3= -8.07346934 + Virial quotient -1.00563613 + !RKS STATE 1.1 Dipole moment -0.24025573 0.52100419 -0.87578030 + Dipole moment /Debye -0.61062916 1.32417382 -2.22586570 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198102 -19.195305 -19.147575 -19.147225 -10.337811 -10.333452 -10.272490 -10.222271 -10.210238 -10.206215 + -19.201761 -19.198938 -19.151139 -19.150791 -10.341545 -10.337167 -10.276152 -10.225877 -10.213849 -10.209829 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204350 -10.201838 -10.194849 -1.119606 -1.110206 -1.036128 -1.026720 -0.878654 -0.788500 -0.782484 + -10.207946 -10.205443 -10.198407 -1.123362 -1.113933 -1.039760 -1.030369 -0.882303 -0.792130 -0.786116 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747670 -0.680224 -0.643826 -0.610202 -0.588081 -0.528667 -0.506466 -0.495016 -0.482799 -0.469746 + -0.751266 -0.683869 -0.647457 -0.613813 -0.591716 -0.532254 -0.510069 -0.498577 -0.486403 -0.473326 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467571 -0.456441 -0.450124 -0.446741 -0.414657 -0.405350 -0.400212 -0.389932 -0.379878 -0.365600 + -0.471122 -0.460009 -0.453705 -0.450285 -0.418181 -0.408883 -0.403755 -0.393471 -0.383419 -0.369099 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360353 -0.321744 -0.309822 -0.285033 -0.280996 -0.270048 -0.257423 -0.061163 -0.016398 + -0.363873 -0.325304 -0.313349 -0.288535 -0.284474 -0.273527 -0.260890 -0.064565 -0.019763 - HOMO 47.1 -0.257423 = -7.0048eV - LUMO 48.1 -0.061163 = -1.6643eV - LUMO-HOMO 0.196261 = 5.3405eV + HOMO 47.1 -0.260890 = -7.0992eV + LUMO 48.1 -0.064565 = -1.7569eV + LUMO-HOMO 0.196324 = 5.3423eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.10 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.15 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -7471,51 +7471,51 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 678.99 23.19 23.96 21.66 22.98 22.73 23.37 23.98 25.30 25.83 24.57 - REAL TIME * 830.49 SEC + CPU TIMES * 1159.25 40.57 42.93 38.00 40.78 40.89 40.92 43.08 42.94 45.57 42.83 + REAL TIME * 1359.12 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 678.9 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1159.1 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14659372 - C 2.0933010927 -0.1656049934 0.3320092816 - C 0.7757204402 2.1089761647 -0.5918933243 - C 2.8256528871 0.9798044455 0.0303016719 - C 2.1638532689 2.1220483484 -0.4390218336 - C -3.6548003061 0.9359873622 -0.0230987863 - C 0.6923322353 -0.2061661952 0.1760825232 - C 0.0461075479 0.9591080662 -0.2848897080 - O 0.6552458062 -2.4896197359 0.9305658313 - O -1.9281573364 1.1631838172 1.6943682731 - O -1.3168465650 -1.5490985394 0.3008877628 - C 0.0470183089 -1.4955560116 0.5069032982 - C -2.2645865009 1.0492471431 0.5217427965 - O -1.3399699620 1.0190051511 -0.5370236600 - H -1.6398021598 -2.4386762402 0.5633156547 - H 2.5815547792 -1.0627749339 0.6940185051 - H 0.2390253899 2.9791744767 -0.9509809401 - H 3.9025241323 0.9836638178 0.1588192512 - H 2.7232621455 3.0200658298 -0.6799569835 - H -3.7800107614 -0.0539988762 -0.4742441251 - H -4.3771118276 1.0700417203 0.7823594601 - H -3.8221326150 1.6798691827 -0.8077449488 + KS-SCF000/6-31G ENERGY=-648.49578246 + C 2.0925648216 -0.1654048648 0.3319550028 + C 0.7758377026 2.1088210432 -0.5921116287 + C 2.8250068554 0.9796474697 0.0305041357 + C 2.1636032404 2.1217325701 -0.4388590384 + C -3.6536859582 0.9349678163 -0.0228516251 + C 0.6919568843 -0.2056808211 0.1758480155 + C 0.0461264829 0.9594076593 -0.2851001909 + O 0.6541257273 -2.4887630241 0.9297026792 + O -1.9272130714 1.1624628250 1.6939854844 + O -1.3172521081 -1.5473087847 0.3010524249 + C 0.0463460631 -1.4944738508 0.5065110191 + C -2.2638185694 1.0488065615 0.5215617972 + O -1.3395617737 1.0195524047 -0.5370099921 + H -1.6406265974 -2.4364332809 0.5635960931 + H 2.5803934866 -1.0624629895 0.6939558429 + H 0.2394224288 2.9787021473 -0.9514768132 + H 3.9015323390 0.9833276209 0.1592886233 + H 2.7228919211 3.0195445586 -0.6794589653 + H -3.7782467832 -0.0549177368 -0.4736922182 + H -4.3757448177 1.0686882273 0.7824785769 + H -3.8214782739 1.6784644489 -0.8073592231 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -7534,29 +7534,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000116486 0.000004293 0.000082791 - 2 -0.000235623 -0.000060415 0.000016506 - 3 -0.000042094 -0.000092331 -0.000139997 - 4 0.000119434 -0.000005241 -0.000067889 - 5 -0.000072286 0.000152317 -0.000064039 - 6 -0.000028915 -0.000076712 -0.000015959 - 7 0.000297396 0.000174088 0.000030067 - 8 0.000108225 -0.000103242 0.000095406 - 9 -0.000018978 0.000055571 0.000187826 - 10 0.000015735 -0.000064901 0.000133253 - 11 -0.000010231 0.000063255 -0.000335918 - 12 0.000363274 -0.000014957 -0.000327830 - 13 -0.000487253 -0.000098778 0.000440825 - 14 -0.000075871 0.000078017 -0.000032785 - 15 -0.000058609 0.000042197 0.000054991 - 16 0.000000441 -0.000000415 0.000016995 - 17 -0.000007721 0.000023004 0.000063324 - 18 0.000001958 -0.000013903 0.000026205 - 19 -0.000095186 0.000047926 -0.000077546 - 20 -0.000017187 -0.000141051 -0.000164644 - 21 0.000127006 0.000031277 0.000078417 - - Nuclear force contribution to virial = -0.000064111 + 1 0.000108078 0.000011119 0.000084760 + 2 -0.000209189 -0.000064936 0.000024819 + 3 -0.000033496 -0.000092409 -0.000145840 + 4 0.000121115 -0.000006653 -0.000058016 + 5 -0.000077820 0.000148320 0.000034490 + 6 -0.000014219 -0.000072495 -0.000023552 + 7 0.000279040 0.000161010 0.000032585 + 8 0.000110411 -0.000121392 0.000097120 + 9 0.000078802 0.000051770 0.000062864 + 10 0.000042703 -0.000037613 0.000118354 + 11 -0.000045937 0.000064522 -0.000347578 + 12 0.000284315 -0.000032537 -0.000314271 + 13 -0.000477223 -0.000092215 0.000454962 + 14 -0.000084658 0.000073254 -0.000010117 + 15 -0.000058730 0.000040674 0.000055862 + 16 -0.000006743 -0.000008944 -0.000005442 + 17 -0.000009828 0.000018900 0.000063997 + 18 -0.000016495 0.000001202 0.000027835 + 19 -0.000079499 0.000028674 -0.000081473 + 20 -0.000033716 -0.000122613 -0.000135839 + 21 0.000123088 0.000052364 0.000064482 + + Nuclear force contribution to virial = -0.000332397 Reading points 1 to 12 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -7567,71 +7567,71 @@ Optimization point 12 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14652737 -648.14659372 0.00000000 - GX1 / ANGSTROM 2.10010362 2.09330109 2.09174533 0.00022013 -0.00000000 - GY1 / ANGSTROM -0.16285629 -0.16560499 -0.16607744 0.00000811 -0.00000000 - GZ1 / ANGSTROM 0.33670492 0.33200928 0.33106819 0.00015645 0.00000000 - GX2 / ANGSTROM 0.76972056 0.77572044 0.77767653 -0.00044526 0.00000000 - GY2 / ANGSTROM 2.10593971 2.10897616 2.11000294 -0.00011417 0.00000000 - GZ2 / ANGSTROM -0.58669514 -0.59189332 -0.59353456 0.00003119 0.00000000 - GX3 / ANGSTROM 2.82677958 2.82565289 2.82558514 -0.00007955 0.01285750 - GY3 / ANGSTROM 0.98356373 0.97980445 0.97911336 -0.00017448 0.02557269 - GZ3 / ANGSTROM 0.02565053 0.03030167 0.03200279 -0.00026456 0.03536708 - GX4 / ANGSTROM 2.15970104 2.16385327 2.16529703 0.00022570 0.04460821 - GY4 / ANGSTROM 2.12226998 2.12204835 2.12239684 -0.00000990 0.04852703 - GZ4 / ANGSTROM -0.44548819 -0.43902183 -0.43690999 -0.00012829 0.05744244 - GX5 / ANGSTROM -3.65938308 -3.65480031 -3.65383881 -0.00013660 0.07010171 - GY5 / ANGSTROM 0.95342928 0.93598736 0.93105173 0.00028784 0.07667738 - GZ5 / ANGSTROM -0.03019082 -0.02309879 -0.02094941 -0.00012102 0.09774275 - GX6 / ANGSTROM 0.69838224 0.69233224 0.69091816 -0.00005464 0.11247075 - GY6 / ANGSTROM -0.20878970 -0.20616620 -0.20512713 -0.00014496 0.17906489 - GZ6 / ANGSTROM 0.18546618 0.17608252 0.17383287 -0.00003016 0.20064784 - GX7 / ANGSTROM 0.04627769 0.04610755 0.04641842 0.00056200 0.21712459 - GY7 / ANGSTROM 0.95598808 0.95910807 0.96026157 0.00032898 0.26138606 - GZ7 / ANGSTROM -0.26791587 -0.28488971 -0.28925073 0.00005682 0.26694626 - GX8 / ANGSTROM 0.67010914 0.65524581 0.65028497 0.00020452 0.27182928 - GY8 / ANGSTROM -2.49782962 -2.48961974 -2.48731257 -0.00019510 0.30710852 - GZ8 / ANGSTROM 0.92509675 0.93056583 0.93188223 0.00018029 0.31994932 - GX9 / ANGSTROM -1.94360594 -1.92815734 -1.92323713 -0.00003586 0.33954077 - GY9 / ANGSTROM 1.12174822 1.16318382 1.17083053 0.00010501 0.35154455 - GZ9 / ANGSTROM 1.70972399 1.69436827 1.68995567 0.00035494 0.36885280 - GX10 / ANGSTROM -1.30616142 -1.31684656 -1.32009949 0.00002974 0.42487795 - GY10 / ANGSTROM -1.55565448 -1.54909854 -1.54590183 -0.00012264 0.45458186 - GZ10 / ANGSTROM 0.30426864 0.30088776 0.29928492 0.00025181 0.51801045 - GX11 / ANGSTROM 0.05819900 0.04701831 0.04371242 -0.00001933 0.57426038 - GY11 / ANGSTROM -1.50266277 -1.49555601 -1.49314410 0.00011954 0.72884314 - GZ11 / ANGSTROM 0.50818255 0.50690330 0.50640126 -0.00063479 0.85082224 - GX12 / ANGSTROM -2.27105248 -2.26458650 -2.26254066 0.00068649 1.07024676 - GY12 / ANGSTROM 1.03497979 1.04924714 1.05150836 -0.00002827 1.15938237 - GZ12 / ANGSTROM 0.53046336 0.52174280 0.51878024 -0.00061951 1.31357921 - GX13 / ANGSTROM -1.34123283 -1.33996996 -1.33921049 -0.00092077 1.65428279 - GY13 / ANGSTROM 1.01113296 1.01900515 1.02089072 -0.00018666 2.10502322 - GZ13 / ANGSTROM -0.52154028 -0.53702366 -0.54214705 0.00083304 2.13412859 - GX14 / ANGSTROM -1.63233582 -1.63980216 -1.64303188 -0.00014338 2.18205056 - GY14 / ANGSTROM -2.44481815 -2.43867624 -2.43534585 0.00014743 2.36511860 - GZ14 / ANGSTROM 0.56248559 0.56331565 0.56250323 -0.00006195 3.08083657 - GX15 / ANGSTROM 2.59217798 2.58155478 2.57900409 -0.00011075 3.22942710 - GY15 / ANGSTROM -1.05755424 -1.06277493 -1.06405943 0.00007974 3.71376904 - GZ15 / ANGSTROM 0.69895452 0.69401851 0.69258547 0.00010392 3.87201130 - GX16 / ANGSTROM 0.22845378 0.23902539 0.24229249 0.00000083 4.15052547 - GY16 / ANGSTROM 2.97157990 2.97917448 2.98101093 -0.00000078 4.49367510 - GZ16 / ANGSTROM -0.94989591 -0.95098094 -0.95265969 0.00003212 4.80447198 - GX17 / ANGSTROM 3.90439556 3.90252413 3.90227763 -0.00001459 4.98345847 - GY17 / ANGSTROM 0.99156755 0.98366382 0.98178421 0.00004347 5.11447853 - GZ17 / ANGSTROM 0.14837719 0.15881925 0.16208590 0.00011966 5.59310593 - GX18 / ANGSTROM 2.71645497 2.72326215 2.72555714 0.00000370 5.61452549 - GY18 / ANGSTROM 3.01916882 3.02006583 3.02076730 -0.00002627 6.33118225 - GZ18 / ANGSTROM -0.69698690 -0.67995698 -0.67465867 0.00004952 6.55811951 - GX19 / ANGSTROM -3.80865315 -3.78001076 -3.77441540 -0.00017987 7.03254631 - GY19 / ANGSTROM -0.03830380 -0.05399888 -0.05991295 0.00009057 7.11891603 - GZ19 / ANGSTROM -0.47331124 -0.47424413 -0.47106158 -0.00014654 7.25639299 - GX20 / ANGSTROM -4.39038065 -4.37711183 -4.37276316 -0.00003248 7.40642790 - GY20 / ANGSTROM 1.11145839 1.07004172 1.06195695 -0.00026655 7.52211210 - GZ20 / ANGSTROM 0.76421617 0.78235946 0.78826624 -0.00031113 8.47978968 - GX21 / ANGSTROM -3.79576981 -3.82213261 -3.82945234 0.00024001 8.67043749 - GY21 / ANGSTROM 1.69432264 1.67986918 1.67398588 0.00005911 9.01273152 - GZ21 / ANGSTROM -0.82504603 -0.80774495 -0.80495732 0.00014819 11.15798779 - Convergence: 0.00000000 (line search) 0.04968113 0.00113720 (total) + E(KS-SCF000) / Hartree -648.49571233 -648.49578246 0.00000000 + GX1 / ANGSTROM 2.09823392 2.09256482 2.09139229 0.00020424 -0.00000000 + GY1 / ANGSTROM -0.16303811 -0.16540486 -0.16586720 0.00002101 -0.00000000 + GZ1 / ANGSTROM 0.33648653 0.33195500 0.33090145 0.00016017 -0.00000000 + GX2 / ANGSTROM 0.77052980 0.77583770 0.77761135 -0.00039531 -0.00000000 + GY2 / ANGSTROM 2.10550511 2.10882104 2.11006472 -0.00012271 -0.00000000 + GZ2 / ANGSTROM -0.58843800 -0.59211163 -0.59279791 0.00004690 -0.00000000 + GX3 / ANGSTROM 2.82568487 2.82500686 2.82517233 -0.00006330 0.01289953 + GY3 / ANGSTROM 0.98321110 0.97964747 0.97880821 -0.00017463 0.02560038 + GZ3 / ANGSTROM 0.02773806 0.03050414 0.03123567 -0.00027560 0.03540989 + GX4 / ANGSTROM 2.15970958 2.16360324 2.16506506 0.00022887 0.04469208 + GY4 / ANGSTROM 2.12176822 2.12173257 2.12195480 -0.00001257 0.04863509 + GZ4 / ANGSTROM -0.44431930 -0.43885904 -0.43735674 -0.00010964 0.05752642 + GX5 / ANGSTROM -3.65738395 -3.65368596 -3.65292204 -0.00014706 0.07025253 + GY5 / ANGSTROM 0.95021560 0.93496782 0.93066598 0.00028028 0.07681064 + GZ5 / ANGSTROM -0.02801447 -0.02285163 -0.02166305 0.00006518 0.09788516 + GX6 / ANGSTROM 0.69716283 0.69195688 0.69080408 -0.00002687 0.11257298 + GY6 / ANGSTROM -0.20845620 -0.20568082 -0.20454748 -0.00013700 0.17945213 + GZ6 / ANGSTROM 0.18340034 0.17584802 0.17434340 -0.00004451 0.20110835 + GX7 / ANGSTROM 0.04622064 0.04612648 0.04645296 0.00052731 0.21761168 + GY7 / ANGSTROM 0.95595883 0.95940766 0.96082002 0.00030426 0.26182786 + GZ7 / ANGSTROM -0.27150289 -0.28510019 -0.28795246 0.00006158 0.26759009 + GX8 / ANGSTROM 0.66662954 0.65412573 0.65007405 0.00020865 0.27245835 + GY8 / ANGSTROM -2.49635192 -2.48876302 -2.48653768 -0.00022940 0.30779379 + GZ8 / ANGSTROM 0.92465158 0.92970268 0.93112754 0.00018353 0.32065602 + GX9 / ANGSTROM -1.93897432 -1.92721307 -1.92469572 0.00014892 0.34027532 + GY9 / ANGSTROM 1.13065570 1.16246283 1.16819088 0.00009783 0.35231081 + GZ9 / ANGSTROM 1.70608533 1.69398548 1.69123033 0.00011880 0.36958890 + GX10 / ANGSTROM -1.30797623 -1.31725211 -1.31996330 0.00008070 0.42579638 + GY10 / ANGSTROM -1.55374203 -1.54730878 -1.54439900 -0.00007108 0.45547253 + GZ10 / ANGSTROM 0.30240772 0.30105242 0.30016425 0.00022366 0.51907489 + GX11 / ANGSTROM 0.05581774 0.04634606 0.04364449 -0.00008681 0.57534813 + GY11 / ANGSTROM -1.50114947 -1.49447385 -1.49218502 0.00012193 0.73084016 + GZ11 / ANGSTROM 0.50683400 0.50651102 0.50648235 -0.00065683 0.85233011 + GX12 / ANGSTROM -2.26879665 -2.26381857 -2.26257475 0.00053728 1.07230308 + GY12 / ANGSTROM 1.03797232 1.04880656 1.05057447 -0.00006149 1.16217052 + GZ12 / ANGSTROM 0.52869351 0.52156180 0.51960207 -0.00059389 1.31601328 + GX13 / ANGSTROM -1.34073697 -1.33956177 -1.33886047 -0.00090182 1.65724524 + GY13 / ANGSTROM 1.01210939 1.01955240 1.02174363 -0.00017426 2.11093192 + GZ13 / ANGSTROM -0.52427174 -0.53700999 -0.54047660 0.00085975 2.13889004 + GX14 / ANGSTROM -1.63391825 -1.64062660 -1.64320936 -0.00015998 2.18528170 + GY14 / ANGSTROM -2.44271983 -2.43643328 -2.43353468 0.00013843 2.36967769 + GZ14 / ANGSTROM 0.56113377 0.56359609 0.56298523 -0.00001912 3.08471810 + GX15 / ANGSTROM 2.58918059 2.58039349 2.57836701 -0.00011098 3.23329195 + GY15 / ANGSTROM -1.05788916 -1.06246299 -1.06372430 0.00007686 3.71797571 + GZ15 / ANGSTROM 0.69910529 0.69395584 0.69221569 0.00010556 3.87677548 + GX16 / ANGSTROM 0.22990890 0.23942243 0.24230922 -0.00001274 4.15505923 + GY16 / ANGSTROM 2.97114203 2.97870215 2.98086645 -0.00001690 4.49857341 + GZ16 / ANGSTROM -0.95174288 -0.95147681 -0.95160163 -0.00001028 4.80995316 + GX17 / ANGSTROM 3.90264489 3.90153234 3.90163531 -0.00001857 4.99556561 + GY17 / ANGSTROM 0.99098569 0.98332762 0.98122924 0.00003571 5.12357134 + GZ17 / ANGSTROM 0.15303763 0.15928862 0.16060726 0.00012094 5.59998722 + GX18 / ANGSTROM 2.71604136 2.72289192 2.72534136 -0.00003117 5.62090544 + GY18 / ANGSTROM 3.01889669 3.01954456 3.01978519 0.00000227 6.33889660 + GZ18 / ANGSTROM -0.69440262 -0.67945897 -0.67567054 0.00005260 6.56625813 + GX19 / ANGSTROM -3.80165031 -3.77824678 -3.77358781 -0.00015023 7.05366676 + GY19 / ANGSTROM -0.04132172 -0.05491774 -0.06018285 0.00005419 7.12661872 + GZ19 / ANGSTROM -0.47185368 -0.47369222 -0.47121068 -0.00015396 7.26447072 + GX20 / ANGSTROM -4.38618691 -4.37574482 -4.37255093 -0.00006371 7.41605181 + GY20 / ANGSTROM 1.10380361 1.06868823 1.06201249 -0.00023170 7.54322146 + GZ20 / ANGSTROM 0.76854459 0.78247858 0.78638279 -0.00025670 8.48653592 + GX21 / ANGSTROM -3.79996108 -3.82147827 -3.82732511 0.00023260 8.67663330 + GY21 / ANGSTROM 1.69112415 1.67846445 1.67294211 0.00009895 9.04148195 + GZ21 / ANGSTROM -0.82105279 -0.80735922 -0.80602843 0.00012185 11.19458139 + Convergence: 0.00000000 (line search) 0.03919112 0.00108222 (total) Geometry written to block 13 of record 700 @@ -7653,62 +7653,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.952825803 -0.313840875 0.625628205 - 2 C 6.00 1.469595659 3.987327698 -1.121617776 - 3 C 6.00 5.339582067 1.850256110 0.060476516 - 4 C 6.00 4.091818374 4.010748762 -0.825640220 - 5 C 6.00 -6.904754676 1.759432778 -0.039588650 - 6 C 6.00 1.305646102 -0.387634101 0.328496512 - 7 C 6.00 0.087718099 1.814631378 -0.546604666 - 8 O 8.00 1.228860507 -4.700339562 1.761002198 - 9 O 8.00 -3.634391457 2.212549041 3.193553399 - 10 O 8.00 -2.494626495 -2.921331093 0.565566530 - 11 C 6.00 0.082604497 -2.821633417 0.956959688 - 12 C 6.00 -4.275582201 1.987062834 0.980352569 - 13 O 8.00 -2.530741051 1.929203862 -1.024509445 - 14 H 1.00 -3.104880276 -4.602136697 1.062977053 - 15 H 1.00 4.873611414 -2.010780907 1.308796864 - 16 H 1.00 0.457866451 5.633294243 -1.800265912 - 17 H 1.00 7.374236012 1.855303274 0.306297966 - 18 H 1.00 5.150556550 5.708422908 -1.274920126 - 19 H 1.00 -7.132611405 -0.113219067 -0.890177370 - 20 H 1.00 -8.263324808 2.006807793 1.489607309 - 21 H 1.00 -7.236616149 3.163374855 -1.521148883 + 1 C 6.00 3.952158662 -0.313443589 0.625313113 + 2 C 6.00 1.469472497 3.987444449 -1.120225698 + 3 C 6.00 5.338801977 1.849679459 0.059026860 + 4 C 6.00 4.091380023 4.009913442 -0.826484453 + 5 C 6.00 -6.903022232 1.758703831 -0.040937231 + 6 C 6.00 1.305430526 -0.386538724 0.329461277 + 7 C 6.00 0.087783376 1.815686693 -0.544151287 + 8 O 8.00 1.228461915 -4.698875224 1.759576042 + 9 O 8.00 -3.637147806 2.207560839 3.195962150 + 10 O 8.00 -2.494369146 -2.918491139 0.567228234 + 11 C 6.00 0.082476132 -2.819821032 0.957112926 + 12 C 6.00 -4.275646639 1.985298036 0.981905612 + 13 O 8.00 -2.530079617 1.930815634 -1.021352752 + 14 H 1.00 -3.105215672 -4.598714079 1.063887902 + 15 H 1.00 4.872407515 -2.010147604 1.308098080 + 16 H 1.00 0.457898060 5.633021217 -1.798266476 + 17 H 1.00 7.373022192 1.854254533 0.303503740 + 18 H 1.00 5.150148777 5.706566987 -1.276832271 + 19 H 1.00 -7.131047487 -0.113729098 -0.890459136 + 20 H 1.00 -8.262923760 2.006912760 1.486048107 + 21 H 1.00 -7.232596279 3.161402424 -1.523172980 Bond lengths in Bohr (Angstrom) - 1- 3 2.631692446 1- 6 2.664825145 1-15 2.047967536 2- 4 2.638977686 2- 7 2.638339434 - ( 1.392631663) ( 1.410164733) ( 1.083737745) ( 1.396486847) ( 1.396149098) + 1- 3 2.631076039 1- 6 2.664214900 1-15 2.047402691 2- 4 2.638406308 2- 7 2.637699434 + ( 1.392305475) ( 1.409841805) ( 1.083438842) ( 1.396184487) ( 1.395810424) - 2-16 2.047770776 3- 4 2.647611301 3-17 2.049456108 4-18 2.050579544 5-12 2.829247857 - ( 1.083633624) ( 1.401055559) ( 1.084525463) ( 1.085119960) ( 1.497173484) + 2-16 2.047179776 3- 4 2.647036584 3-17 2.048863530 4-18 2.049984801 5-12 2.828542897 + ( 1.083320880) ( 1.400751432) ( 1.084211884) ( 1.084805236) ( 1.496800436) - 5-19 2.069358546 5-20 2.060424103 5-21 2.067898962 6- 7 2.664418123 6-11 2.795558871 - ( 1.095057380) ( 1.090329476) ( 1.094285001) ( 1.409949346) ( 1.479346041) + 5-19 2.068740693 5-20 2.059763108 5-21 2.067173242 6- 7 2.663768060 6-11 2.794714088 + ( 1.094730426) ( 1.089979693) ( 1.093900967) ( 1.409605348) ( 1.478899001) - 7-13 2.664178701 8-11 2.343058680 9-12 2.315216516 10-11 2.608686991 10-14 1.856053442 - ( 1.409822649) ( 1.239893253) ( 1.225159814) ( 1.380457701) ( 0.982181180) + 7-13 2.663490672 8-11 2.342664108 9-12 2.314979022 10-11 2.608040922 10-14 1.855519720 + ( 1.409458560) ( 1.239684454) ( 1.225034138) ( 1.380115816) ( 0.981898747) - 12-13 2.658437510 - ( 1.406784542) + 12-13 2.657633652 + ( 1.406359159) Bond angles - 1- 3- 4 119.64089975 1- 3-17 119.96070821 1- 6- 7 117.89254128 1- 6-11 115.69887123 + 1- 3- 4 119.64249532 1- 3-17 119.96113387 1- 6- 7 117.89489284 1- 6-11 115.70079729 - 2- 4- 3 119.90621030 2- 4-18 119.72304197 2- 7- 6 120.85262740 2- 7-13 116.12107299 + 2- 4- 3 119.90738630 2- 4-18 119.72495953 2- 7- 6 120.85536887 2- 7-13 116.11225888 - 3- 1- 6 121.48545297 3- 1-15 121.07036694 3- 4-18 120.36996598 4- 2- 7 120.21905174 + 3- 1- 6 121.48139917 3- 1-15 121.07857981 3- 4-18 120.36684786 4- 2- 7 120.21489292 - 4- 2-16 121.39685055 4- 3-17 120.39838031 5-12- 9 127.57589596 5-12-13 109.65190770 + 4- 2-16 121.40402101 4- 3-17 120.39635973 5-12- 9 127.57052267 5-12-13 109.62613067 - 6- 1-15 117.44405006 6- 7-13 122.93762066 6-11- 8 124.14107597 6-11-10 115.57961999 + 6- 1-15 117.43987339 6- 7-13 122.94119907 6-11- 8 124.14124779 6-11-10 115.57724245 - 7- 2-16 118.38395937 7- 6-11 126.40575297 7-13-12 120.71264663 8-11-10 120.27539081 + 7- 2-16 118.38091520 7- 6-11 126.40138084 7-13-12 120.75696726 8-11-10 120.27768242 - 9-12-13 122.77005163 11-10-14 108.61619686 12- 5-19 108.86326786 12- 5-20 109.60434969 + 9-12-13 122.80118466 11-10-14 108.63340890 12- 5-19 108.86800221 12- 5-20 109.60500532 - 12- 5-21 110.65819812 19- 5-20 109.94444249 19- 5-21 107.59116221 20- 5-21 110.14570002 + 12- 5-21 110.67242194 19- 5-20 109.92107265 19- 5-21 107.58661588 20- 5-21 110.15356397 BASIS DATA @@ -8042,18 +8042,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.13734541 + NUCLEAR REPULSION ENERGY 778.32039646 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.309E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.552E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.625 MB (compressed) written to integral file ( 31.9%) + 110.887 MB (compressed) written to integral file ( 31.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -8061,17 +8061,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43473024. AND WROTE 27174916. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.78 SEC - SORT2 READ 27174916. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.93 SEC, REAL TIME: 1.58 SEC + SORT1 READ 43473636. AND WROTE 27182285. INTEGRALS IN 81 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 2.66 SEC + SORT2 READ 27182285. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 2.05 SEC - FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -8080,10 +8080,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99236 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99362 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -8104,52 +8104,52 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14658949 2141.238713 -0.24066 0.51305 -0.86993 0 start - 2 0.000D+00 0.766D-04 -648.14663841 2141.238559 -0.24165 0.51657 -0.87132 1 diag - 3 0.148D-03 0.907D-05 -648.14663860 2141.237980 -0.24269 0.51427 -0.86996 2 diag - 4 0.257D-04 0.111D-04 -648.14663899 2141.239636 -0.24155 0.51500 -0.87079 3 diag - 5 0.147D-04 0.329D-05 -648.14663902 2141.238100 -0.24211 0.51582 -0.87087 4 diag - 6 0.475D-05 0.178D-05 -648.14663903 2141.238813 -0.24187 0.51533 -0.87073 5 diag - 7 0.209D-05 0.353D-06 -648.14663903 2141.238678 -0.24193 0.51541 -0.87080 6 diag - 8 0.526D-06 0.147D-06 -648.14663903 2141.238870 -0.24185 0.51532 -0.87069 0 orth + 1 0.000D+00 0.000D+00 -648.49578904 2141.653791 -0.23965 0.51425 -0.87211 0 start + 2 0.000D+00 0.572D-04 -648.49581619 2141.653294 -0.24045 0.51730 -0.87324 1 diag + 3 0.113D-03 0.742D-05 -648.49581616 2141.652986 -0.24109 0.51528 -0.87134 2 diag + 4 0.220D-04 0.108D-04 -648.49581655 2141.653934 -0.24044 0.51589 -0.87288 3 diag + 5 0.133D-04 0.255D-05 -648.49581656 2141.653269 -0.24067 0.51656 -0.87262 4 diag + 6 0.364D-05 0.131D-05 -648.49581657 2141.653470 -0.24060 0.51621 -0.87263 5 diag + 7 0.154D-05 0.297D-06 -648.49581657 2141.653439 -0.24061 0.51628 -0.87267 6 diag + 8 0.418D-06 0.921D-07 -648.49581657 2141.653531 -0.24058 0.51620 -0.87262 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146639026942 - Nuclear energy 778.13734541 - One-electron energy -2427.58162929 - Two-electron energy 1070.61943501 - SCF exchange energy -82.22313348 Factor= 0.2000 - Density functional -69.32179016 B88=-82.67595296 DIRAC=-74.58443449 LYP= -3.26373415 VWN5= -6.23539268 - Virial quotient -1.00514177 - !RKS STATE 1.1 Dipole moment -0.24185472 0.51531618 -0.87068845 - Dipole moment /Debye -0.61469313 1.30971729 -2.21292435 + !RKS STATE 1.1 Energy -648.495816570294 + Nuclear energy 778.32039646 + One-electron energy -2427.96718764 + Two-electron energy 1070.82676555 + SCF exchange energy -82.22926943 Factor= 0.2000 + Density functional -69.67579094 B88=-82.68166606 DIRAC=-74.59011309 LYP= -3.26397776 VWN3= -8.07347550 + Virial quotient -1.00563666 + !RKS STATE 1.1 Dipole moment -0.24058443 0.51620251 -0.87261924 + Dipole moment /Debye -0.61146458 1.31196998 -2.21783160 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198154 -19.195189 -19.147759 -19.147279 -10.337837 -10.333468 -10.272393 -10.222231 -10.210179 -10.206207 + -19.201797 -19.198869 -19.151311 -19.150856 -10.341573 -10.337208 -10.276091 -10.225853 -10.213806 -10.209829 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204277 -10.201813 -10.194950 -1.119688 -1.110209 -1.036191 -1.026783 -0.878570 -0.788450 -0.782399 + -10.207897 -10.205422 -10.198460 -1.123417 -1.113892 -1.039837 -1.030439 -0.882243 -0.792094 -0.786053 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747703 -0.680164 -0.643695 -0.610121 -0.588019 -0.528639 -0.506505 -0.495098 -0.482809 -0.469759 + -0.751292 -0.683825 -0.647354 -0.613757 -0.591674 -0.532236 -0.510109 -0.498654 -0.486410 -0.473337 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467602 -0.456479 -0.450143 -0.446679 -0.414699 -0.405406 -0.400255 -0.389968 -0.379816 -0.365658 + -0.471158 -0.460034 -0.453728 -0.450243 -0.418196 -0.408941 -0.403794 -0.393499 -0.383362 -0.369149 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360358 -0.321803 -0.309818 -0.285079 -0.281077 -0.270033 -0.257375 -0.061150 -0.016370 + -0.363887 -0.325367 -0.313369 -0.288592 -0.284566 -0.273525 -0.260847 -0.064564 -0.019761 - HOMO 47.1 -0.257375 = -7.0035eV - LUMO 48.1 -0.061150 = -1.6640eV - LUMO-HOMO 0.196225 = 5.3395eV + HOMO 47.1 -0.260847 = -7.0980eV + LUMO 48.1 -0.064564 = -1.7569eV + LUMO-HOMO 0.196283 = 5.3411eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.20 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.23 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -8158,52 +8158,52 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 736.87 21.39 23.19 23.96 21.66 22.98 22.73 23.37 23.98 25.30 25.83 - REAL TIME * 894.30 SEC + CPU TIMES * 1256.00 38.07 40.57 42.93 38.00 40.78 40.89 40.92 43.08 42.94 45.57 + REAL TIME * 1508.14 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 736.8 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1255.8 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14663903 - C 2.0917453263 -0.1660774385 0.3310681875 - C 0.7776765291 2.1100029426 -0.5935345643 - C 2.8255851352 0.9791133643 0.0320027939 - C 2.1652970269 2.1223968356 -0.4369099874 - C -3.6538388083 0.9310517268 -0.0209494116 - C 0.6909181604 -0.2051271316 0.1738328674 - C 0.0464184188 0.9602615679 -0.2892507316 - O 0.6502849732 -2.4873125706 0.9318822283 - O -1.9232371276 1.1708305263 1.6899556747 - O -1.3200994860 -1.5459018346 0.2992849181 - C 0.0437124173 -1.4931440965 0.5064012566 - C -2.2625406562 1.0515083646 0.5187802363 - O -1.3392104861 1.0208907152 -0.5421470486 - H -1.6430318785 -2.4353458525 0.5625032301 - H 2.5790040857 -1.0640594285 0.6925854718 - H 0.2422924906 2.9810109250 -0.9526596910 - H 3.9022776314 0.9817842085 0.1620859026 - H 2.7255571399 3.0207673020 -0.6746586741 - H -3.7744153964 -0.0599129500 -0.4710615763 - H -4.3727631591 1.0619569470 0.7882662382 - H -3.8294523364 1.6739858766 -0.8049573206 + KS-SCF000/6-31G ENERGY=-648.49581657 + C 2.0913922904 -0.1658672035 0.3309014479 + C 0.7776113546 2.1100647245 -0.5927979085 + C 2.8251723294 0.9788082139 0.0312356690 + C 2.1650650614 2.1219548037 -0.4373567363 + C -3.6529220382 0.9306659847 -0.0216630495 + C 0.6908040822 -0.2045474829 0.1743433990 + C 0.0464529621 0.9608200167 -0.2879524595 + O 0.6500740476 -2.4865376766 0.9311275388 + O -1.9246957245 1.1681908832 1.6912303308 + O -1.3199633031 -1.5443989956 0.3001642536 + C 0.0436444893 -1.4921850237 0.5064823468 + C -2.2625747549 1.0505744738 0.5196020711 + O -1.3388604702 1.0217436284 -0.5404765986 + H -1.6432093624 -2.4335346815 0.5629852308 + H 2.5783670102 -1.0637242988 0.6922156911 + H 0.2423092175 2.9808664457 -0.9516016347 + H 3.9016353057 0.9812292386 0.1606072623 + H 2.7253413559 3.0197851914 -0.6756705373 + H -3.7735878067 -0.0601828464 -0.4712106802 + H -4.3725509334 1.0620124930 0.7863827899 + H -3.8273251128 1.6729421114 -0.8060284264 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -8222,29 +8222,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000011105 0.000019095 0.000008818 - 2 -0.000020747 -0.000023619 0.000034674 - 3 0.000019011 -0.000036177 -0.000087822 - 4 0.000032946 -0.000002956 -0.000022492 - 5 0.000011855 -0.000029549 -0.000096060 - 6 -0.000020587 -0.000016463 0.000044944 - 7 0.000033920 -0.000014908 -0.000144529 - 8 0.000016986 -0.000004728 0.000007103 - 9 -0.000061589 0.000038862 -0.000022892 - 10 -0.000015239 0.000031420 0.000064555 - 11 -0.000038845 -0.000015370 -0.000103935 - 12 0.000117919 -0.000023542 -0.000014678 - 13 -0.000122565 -0.000049449 0.000202448 - 14 -0.000027613 0.000016290 -0.000003188 - 15 -0.000017841 0.000003965 0.000014614 - 16 0.000003455 0.000019223 0.000009759 - 17 -0.000000772 0.000003463 0.000047494 - 18 -0.000004760 0.000013874 0.000063956 - 19 0.000107859 0.000054311 -0.000067439 - 20 0.000064016 -0.000041102 0.000049354 - 21 -0.000088515 0.000057361 0.000015317 - - Nuclear force contribution to virial = -0.000814803 + 1 0.000032849 0.000016150 0.000020865 + 2 -0.000053945 -0.000023326 0.000031276 + 3 0.000011025 -0.000046311 -0.000096907 + 4 0.000045164 -0.000007530 -0.000043047 + 5 0.000040553 -0.000013691 -0.000155774 + 6 -0.000029297 -0.000018549 0.000024009 + 7 0.000086274 0.000004921 -0.000109455 + 8 0.000022656 -0.000006085 0.000017535 + 9 -0.000093889 0.000060170 0.000162359 + 10 -0.000036582 0.000024851 0.000086551 + 11 -0.000015097 -0.000019986 -0.000143594 + 12 0.000181486 -0.000030490 -0.000044494 + 13 -0.000186745 -0.000054822 0.000138310 + 14 -0.000026432 0.000035594 -0.000013879 + 15 -0.000023431 0.000009561 0.000023641 + 16 -0.000003995 0.000010649 0.000010892 + 17 -0.000004894 0.000005135 0.000048211 + 18 -0.000003081 0.000008479 0.000064507 + 19 0.000079853 0.000072671 -0.000056610 + 20 0.000077167 -0.000061080 0.000016226 + 21 -0.000099639 0.000033689 0.000019378 + + Nuclear force contribution to virial = -0.000433226 Reading points 1 to 13 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -8255,71 +8255,71 @@ Optimization point 13 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14659372 -648.14663903 0.00000000 - GX1 / ANGSTROM 2.09330109 2.09174533 2.09207588 0.00002098 -0.00000000 - GY1 / ANGSTROM -0.16560499 -0.16607744 -0.16585221 0.00003609 -0.00000000 - GZ1 / ANGSTROM 0.33200928 0.33106819 0.33160518 0.00001666 -0.00000000 - GX2 / ANGSTROM 0.77572044 0.77767653 0.77701972 -0.00003921 0.00000000 - GY2 / ANGSTROM 2.10897616 2.11000294 2.10960218 -0.00004463 0.00000000 - GZ2 / ANGSTROM -0.59189332 -0.59353456 -0.59318427 0.00006552 0.00000000 - GX3 / ANGSTROM 2.82565289 2.82558514 2.82538892 0.00003592 0.01284135 - GY3 / ANGSTROM 0.97980445 0.97911336 0.97961374 -0.00006837 0.02555569 - GZ3 / ANGSTROM 0.03030167 0.03200279 0.03242286 -0.00016596 0.03535325 - GX4 / ANGSTROM 2.16385327 2.16529703 2.16465677 0.00006226 0.04461583 - GY4 / ANGSTROM 2.12204835 2.12239684 2.12250603 -0.00000559 0.04858706 - GZ4 / ANGSTROM -0.43902183 -0.43690999 -0.43683801 -0.00004250 0.05742809 - GX5 / ANGSTROM -3.65480031 -3.65383881 -3.65458915 0.00002240 0.07002240 - GY5 / ANGSTROM 0.93598736 0.93105173 0.93306916 -0.00005584 0.07666999 - GZ5 / ANGSTROM -0.02309879 -0.02094941 -0.02075710 -0.00018153 0.09764432 - GX6 / ANGSTROM 0.69233224 0.69091816 0.69123324 -0.00003890 0.11250829 - GY6 / ANGSTROM -0.20616620 -0.20512713 -0.20550052 -0.00003111 0.17905803 - GZ6 / ANGSTROM 0.17608252 0.17383287 0.17437038 0.00008493 0.20074999 - GX7 / ANGSTROM 0.04610755 0.04641842 0.04624861 0.00006410 0.21696684 - GY7 / ANGSTROM 0.95910807 0.96026157 0.95969630 -0.00002817 0.26117744 - GZ7 / ANGSTROM -0.28488971 -0.28925073 -0.28841741 -0.00027312 0.26693740 - GX8 / ANGSTROM 0.65524581 0.65028497 0.65212333 0.00003210 0.27177244 - GY8 / ANGSTROM -2.48961974 -2.48731257 -2.48781329 -0.00000894 0.30707975 - GZ8 / ANGSTROM 0.93056583 0.93188223 0.93198628 0.00001342 0.31997033 - GX9 / ANGSTROM -1.92815734 -1.92323713 -1.92320662 -0.00011639 0.33942009 - GY9 / ANGSTROM 1.16318382 1.17083053 1.16877077 0.00007344 0.35166109 - GZ9 / ANGSTROM 1.69436827 1.68995567 1.68975091 -0.00004326 0.36889429 - GX10 / ANGSTROM -1.31684656 -1.32009949 -1.31870473 -0.00002880 0.42474740 - GY10 / ANGSTROM -1.54909854 -1.54590183 -1.54805391 0.00005937 0.45437765 - GZ10 / ANGSTROM 0.30088776 0.29928492 0.29833001 0.00012199 0.51813832 - GX11 / ANGSTROM 0.04701831 0.04371242 0.04498177 -0.00007341 0.57428423 - GY11 / ANGSTROM -1.49555601 -1.49314410 -1.49413780 -0.00002905 0.72848931 - GZ11 / ANGSTROM 0.50690330 0.50640126 0.50630459 -0.00019641 0.85064422 - GX12 / ANGSTROM -2.26458650 -2.26254066 -2.26287019 0.00022284 1.06994751 - GY12 / ANGSTROM 1.04924714 1.05150836 1.05091383 -0.00004449 1.15918754 - GZ12 / ANGSTROM 0.52174280 0.51878024 0.51854040 -0.00002774 1.31343393 - GX13 / ANGSTROM -1.33996996 -1.33921049 -1.33935537 -0.00023161 1.65315578 - GY13 / ANGSTROM 1.01900515 1.02089072 1.01983271 -0.00009344 2.10532438 - GZ13 / ANGSTROM -0.53702366 -0.54214705 -0.54238278 0.00038257 2.13369608 - GX14 / ANGSTROM -1.63980216 -1.64303188 -1.64098663 -0.00005218 2.18176549 - GY14 / ANGSTROM -2.43867624 -2.43534585 -2.43795513 0.00003078 2.36433470 - GZ14 / ANGSTROM 0.56331565 0.56250323 0.56064562 -0.00000602 3.08083134 - GX15 / ANGSTROM 2.58155478 2.57900409 2.57979745 -0.00003372 3.22877443 - GY15 / ANGSTROM -1.06277493 -1.06405943 -1.06370074 0.00000749 3.71199386 - GZ15 / ANGSTROM 0.69401851 0.69258547 0.69282907 0.00002762 3.87137926 - GX16 / ANGSTROM 0.23902539 0.24229249 0.24125911 0.00000653 4.15142202 - GY16 / ANGSTROM 2.97917448 2.98101093 2.98014519 0.00003633 4.49283998 - GZ16 / ANGSTROM -0.95098094 -0.95265969 -0.95280630 0.00001844 4.80436591 - GX17 / ANGSTROM 3.90252413 3.90227763 3.90208134 -0.00000146 4.98213334 - GY17 / ANGSTROM 0.98366382 0.98178421 0.98277131 0.00000654 5.11578371 - GZ17 / ANGSTROM 0.15881925 0.16208590 0.16246206 0.00008975 5.59252240 - GX18 / ANGSTROM 2.72326215 2.72555714 2.72466763 -0.00000900 5.61341744 - GY18 / ANGSTROM 3.02006583 3.02076730 3.02085760 0.00002622 6.32968187 - GZ18 / ANGSTROM -0.67995698 -0.67465867 -0.67521884 0.00012086 6.55709492 - GX19 / ANGSTROM -3.78001076 -3.77441540 -3.77895340 0.00020382 7.03350193 - GY19 / ANGSTROM -0.05399888 -0.05991295 -0.05900436 0.00010263 7.11736168 - GZ19 / ANGSTROM -0.47424413 -0.47106158 -0.46749974 -0.00012744 7.25565198 - GX20 / ANGSTROM -4.37711183 -4.37276316 -4.37345167 0.00012097 7.40572278 - GY20 / ANGSTROM 1.07004172 1.06195695 1.06902565 -0.00007767 7.51613627 - GZ20 / ANGSTROM 0.78235946 0.78826624 0.78771950 0.00009327 8.48033231 - GX21 / ANGSTROM -3.82213261 -3.82945234 -3.82723600 -0.00016727 8.66690387 - GY21 / ANGSTROM 1.67986918 1.67398588 1.67389347 0.00010840 9.01233310 - GZ21 / ANGSTROM -0.80774495 -0.80495732 -0.80734241 0.00002895 11.15838303 - Convergence: 0.00000000 (line search) 0.02258638 0.00043995 (total) + E(KS-SCF000) / Hartree -648.49578246 -648.49581657 0.00000000 + GX1 / ANGSTROM 2.09256482 2.09139229 2.09141634 0.00006208 -0.00000000 + GY1 / ANGSTROM -0.16540486 -0.16586720 -0.16573582 0.00003052 -0.00000000 + GZ1 / ANGSTROM 0.33195500 0.33090145 0.33124418 0.00003943 -0.00000000 + GX2 / ANGSTROM 0.77583770 0.77761135 0.77728825 -0.00010194 -0.00000000 + GY2 / ANGSTROM 2.10882104 2.11006472 2.10983269 -0.00004408 -0.00000000 + GZ2 / ANGSTROM -0.59211163 -0.59279791 -0.59266510 0.00005910 0.00000000 + GX3 / ANGSTROM 2.82500686 2.82517233 2.82494513 0.00002083 0.01289007 + GY3 / ANGSTROM 0.97964747 0.97880821 0.97919215 -0.00008752 0.02559217 + GZ3 / ANGSTROM 0.03050414 0.03123567 0.03201147 -0.00018313 0.03539647 + GX4 / ANGSTROM 2.16360324 2.16506506 2.16465344 0.00008535 0.04469508 + GY4 / ANGSTROM 2.12173257 2.12195480 2.12213520 -0.00001423 0.04867784 + GZ4 / ANGSTROM -0.43885904 -0.43735674 -0.43681471 -0.00008135 0.05752335 + GX5 / ANGSTROM -3.65368596 -3.65292204 -3.65370264 0.00007663 0.07016746 + GY5 / ANGSTROM 0.93496782 0.93066598 0.93197729 -0.00002587 0.07680355 + GZ5 / ANGSTROM -0.02285163 -0.02166305 -0.02105150 -0.00029437 0.09779543 + GX6 / ANGSTROM 0.69195688 0.69080408 0.69083466 -0.00005536 0.11261840 + GY6 / ANGSTROM -0.20568082 -0.20454748 -0.20476898 -0.00003505 0.17945228 + GZ6 / ANGSTROM 0.17584802 0.17434340 0.17449173 0.00004537 0.20122947 + GX7 / ANGSTROM 0.04612648 0.04645296 0.04629877 0.00016303 0.21748604 + GY7 / ANGSTROM 0.95940766 0.96082002 0.96041022 0.00000930 0.26172159 + GZ7 / ANGSTROM -0.28510019 -0.28795246 -0.28793246 -0.00020684 0.26758619 + GX8 / ANGSTROM 0.65412573 0.65007405 0.65125441 0.00004281 0.27241816 + GY8 / ANGSTROM -2.48876302 -2.48653768 -2.48655743 -0.00001150 0.30777435 + GZ8 / ANGSTROM 0.92970268 0.93112754 0.93173820 0.00003314 0.32065682 + GX9 / ANGSTROM -1.92721307 -1.92469572 -1.92377200 -0.00017742 0.34018547 + GY9 / ANGSTROM 1.16246283 1.16819088 1.16772021 0.00011371 0.35245983 + GZ9 / ANGSTROM 1.69398548 1.69123033 1.68987757 0.00030681 0.36963252 + GX10 / ANGSTROM -1.31725211 -1.31996330 -1.31899052 -0.00006913 0.42571960 + GY10 / ANGSTROM -1.54730878 -1.54439900 -1.54642071 0.00004696 0.45533423 + GZ10 / ANGSTROM 0.30105242 0.30016425 0.29878821 0.00016356 0.51919923 + GX11 / ANGSTROM 0.04634606 0.04364449 0.04443742 -0.00002853 0.57536850 + GY11 / ANGSTROM -1.49447385 -1.49218502 -1.49284407 -0.00003777 0.73051427 + GZ11 / ANGSTROM 0.50651102 0.50648235 0.50637127 -0.00027135 0.85208640 + GX12 / ANGSTROM -2.26381857 -2.26257475 -2.26263962 0.00034296 1.07195468 + GY12 / ANGSTROM 1.04880656 1.05057447 1.05049936 -0.00005762 1.16203352 + GZ12 / ANGSTROM 0.52156180 0.51960207 0.51857391 -0.00008408 1.31585071 + GX13 / ANGSTROM -1.33956177 -1.33886047 -1.33887232 -0.00035290 1.65632949 + GY13 / ANGSTROM 1.01955240 1.02174363 1.02093379 -0.00010360 2.11111472 + GZ13 / ANGSTROM -0.53700999 -0.54047660 -0.54180032 0.00026137 2.13851112 + GX14 / ANGSTROM -1.64062660 -1.64320936 -1.64135825 -0.00004995 2.18504598 + GY14 / ANGSTROM -2.43643328 -2.43353468 -2.43609179 0.00006726 2.36915519 + GZ14 / ANGSTROM 0.56359609 0.56298523 0.56080884 -0.00002623 3.08448056 + GX15 / ANGSTROM 2.58039349 2.57836701 2.57871937 -0.00004428 3.23247254 + GY15 / ANGSTROM -1.06246299 -1.06372430 -1.06363092 0.00001807 3.71679486 + GZ15 / ANGSTROM 0.69395584 0.69221569 0.69206360 0.00004467 3.87677060 + GX16 / ANGSTROM 0.23942243 0.24230922 0.24190119 -0.00000755 4.15579349 + GY16 / ANGSTROM 2.97870215 2.98086645 2.98037319 0.00002012 4.49837119 + GZ16 / ANGSTROM -0.95147681 -0.95160163 -0.95191320 0.00002058 4.80993397 + GX17 / ANGSTROM 3.90153234 3.90163531 3.90137967 -0.00000925 4.99463417 + GY17 / ANGSTROM 0.98332762 0.98122924 0.98188720 0.00000970 5.12416701 + GZ17 / ANGSTROM 0.15928862 0.16060726 0.16160219 0.00009111 5.59904655 + GX18 / ANGSTROM 2.72289192 2.72534136 2.72483603 -0.00000582 5.61986413 + GY18 / ANGSTROM 3.01954456 3.01978519 3.02001040 0.00001602 6.33751656 + GZ18 / ANGSTROM -0.67945897 -0.67567054 -0.67518724 0.00012190 6.56515420 + GX19 / ANGSTROM -3.77824678 -3.77358781 -3.77743293 0.00015090 7.05404110 + GY19 / ANGSTROM -0.05491774 -0.06018285 -0.06027348 0.00013733 7.12536930 + GZ19 / ANGSTROM -0.47369222 -0.47121068 -0.46676837 -0.00010698 7.26387954 + GX20 / ANGSTROM -4.37574482 -4.37255093 -4.37246212 0.00014582 7.41530621 + GY20 / ANGSTROM 1.06868823 1.06201249 1.06815892 -0.00011542 7.53668917 + GZ20 / ANGSTROM 0.78247858 0.78638279 0.78707732 0.00003066 8.48725192 + GX21 / ANGSTROM -3.82147827 -3.82732511 -3.82655427 -0.00018829 8.67339104 + GY21 / ANGSTROM 1.67846445 1.67294211 1.67187258 0.00006366 9.04122284 + GZ21 / ANGSTROM -0.80735922 -0.80602843 -0.80799559 0.00003662 11.19486437 + Convergence: 0.00000000 (line search) 0.02039859 0.00052803 (total) Geometry written to block 14 of record 700 @@ -8341,62 +8341,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.953450467 -0.313415249 0.626642977 - 2 C 6.00 1.468354472 3.986570369 -1.120955819 - 3 C 6.00 5.339211270 1.851201684 0.061270330 - 4 C 6.00 4.090608467 4.010955103 -0.825504200 - 5 C 6.00 -6.906172614 1.763245180 -0.039225241 - 6 C 6.00 1.306241510 -0.388339700 0.329512257 - 7 C 6.00 0.087397210 1.813563181 -0.545029925 - 8 O 8.00 1.232334490 -4.701285778 1.761198830 - 9 O 8.00 -3.634333806 2.208656670 3.193166454 - 10 O 8.00 -2.491990793 -2.925397923 0.563762021 - 11 C 6.00 0.085003234 -2.823511241 0.956777013 - 12 C 6.00 -4.276204932 1.985939320 0.979899341 - 13 O 8.00 -2.531014836 1.927204520 -1.024954908 - 14 H 1.00 -3.101015322 -4.607067514 1.059466672 - 15 H 1.00 4.875110650 -2.010103076 1.309257204 - 16 H 1.00 0.455913638 5.631658233 -1.800542964 - 17 H 1.00 7.373865068 1.857168630 0.307008796 - 18 H 1.00 5.148875613 5.708593548 -1.275978686 - 19 H 1.00 -7.141186984 -0.111502075 -0.883446471 - 20 H 1.00 -8.264625909 2.020165697 1.488574122 - 21 H 1.00 -7.232427879 3.163200236 -1.525656043 + 1 C 6.00 3.952204114 -0.313195319 0.625960787 + 2 C 6.00 1.468861913 3.987005972 -1.119974719 + 3 C 6.00 5.338372628 1.850404995 0.060492911 + 4 C 6.00 4.090602176 4.010254342 -0.825460163 + 5 C 6.00 -6.904497347 1.761181833 -0.039781569 + 6 C 6.00 1.305488308 -0.386957287 0.329741590 + 7 C 6.00 0.087491986 1.814912289 -0.544113495 + 8 O 8.00 1.230692479 -4.698912561 1.760730015 + 9 O 8.00 -3.635402223 2.206671392 3.193405796 + 10 O 8.00 -2.492530851 -2.922311623 0.564627894 + 11 C 6.00 0.083974553 -2.821066458 0.956903016 + 12 C 6.00 -4.275769219 1.985156090 0.979962669 + 13 O 8.00 -2.530102007 1.929285257 -1.023854216 + 14 H 1.00 -3.101717585 -4.603546310 1.059775118 + 15 H 1.00 4.873073373 -2.009971151 1.307810663 + 16 H 1.00 0.457126998 5.632089101 -1.798855258 + 17 H 1.00 7.372539110 1.855497907 0.305383882 + 18 H 1.00 5.149193846 5.706992574 -1.275918976 + 19 H 1.00 -7.138313712 -0.113900362 -0.882064380 + 20 H 1.00 -8.262755927 2.018527824 1.487360578 + 21 H 1.00 -7.231139598 3.159381311 -1.526890385 Bond lengths in Bohr (Angstrom) - 1- 3 2.631643155 1- 6 2.664885664 1-15 2.047967103 2- 4 2.638958562 2- 7 2.638312686 - ( 1.392605580) ( 1.410196758) ( 1.083737516) ( 1.396476726) ( 1.396134944) + 1- 3 2.631042262 1- 6 2.664261849 1-15 2.047429527 2- 4 2.638333057 2- 7 2.637762307 + ( 1.392287601) ( 1.409866649) ( 1.083453043) ( 1.396145724) ( 1.395843696) - 2-16 2.047727816 3- 4 2.647624003 3-17 2.049448480 4-18 2.050568922 5-12 2.829299843 - ( 1.083610890) ( 1.401062280) ( 1.084521427) ( 1.085114339) ( 1.497200994) + 2-16 2.047140646 3- 4 2.647034785 3-17 2.048860855 4-18 2.049987827 5-12 2.828472087 + ( 1.083300173) ( 1.400750480) ( 1.084210469) ( 1.084806837) ( 1.496762965) - 5-19 2.069448843 5-20 2.060479168 5-21 2.067799116 6- 7 2.664353909 6-11 2.795522212 - ( 1.095105163) ( 1.090358615) ( 1.094232165) ( 1.409915366) ( 1.479326642) + 5-19 2.068826640 5-20 2.059916616 5-21 2.067159784 6- 7 2.663713082 6-11 2.794694037 + ( 1.094775907) ( 1.090060926) ( 1.093893845) ( 1.409576254) ( 1.478888391) - 7-13 2.664455664 8-11 2.342968349 9-12 2.315200396 10-11 2.608781305 10-14 1.855975913 - ( 1.409969212) ( 1.239845452) ( 1.225151284) ( 1.380507610) ( 0.982140154) + 7-13 2.663649873 8-11 2.342521255 9-12 2.314836797 10-11 2.608162275 10-14 1.855486277 + ( 1.409542806) ( 1.239608860) ( 1.224958876) ( 1.380180033) ( 0.981881049) - 12-13 2.658679899 - ( 1.406912809) + 12-13 2.658149295 + ( 1.406632025) Bond angles - 1- 3- 4 119.64296407 1- 3-17 119.96096634 1- 6- 7 117.89103333 1- 6-11 115.68546247 + 1- 3- 4 119.64135652 1- 3-17 119.96219192 1- 6- 7 117.89370226 1- 6-11 115.68146837 - 2- 4- 3 119.90538019 2- 4-18 119.72730660 2- 7- 6 120.85597372 2- 7-13 116.09949640 + 2- 4- 3 119.90685869 2- 4-18 119.72950351 2- 7- 6 120.85361247 2- 7-13 116.10115357 - 3- 1- 6 121.48365891 3- 1-15 121.06951332 3- 4-18 120.36658463 4- 2- 7 120.21738486 + 3- 1- 6 121.48351507 3- 1-15 121.07179716 3- 4-18 120.36290005 4- 2- 7 120.21740376 - 4- 2-16 121.40098620 4- 3-17 120.39604821 5-12- 9 127.56247962 5-12-13 109.68235230 + 4- 2-16 121.40258021 4- 3-17 120.39642698 5-12- 9 127.54716401 5-12-13 109.68817524 - 6- 1-15 117.44664546 6- 7-13 122.95148350 6-11- 8 124.14268104 6-11-10 115.57865903 + 6- 1-15 117.44449588 6- 7-13 122.95144379 6-11- 8 124.14211639 6-11-10 115.58412887 - 7- 2-16 118.38143810 7- 6-11 126.42048311 7-13-12 120.67619651 8-11-10 120.27476340 + 7- 2-16 118.37981399 7- 6-11 126.42174360 7-13-12 120.69706558 8-11-10 120.26984551 - 9-12-13 122.75299291 11-10-14 108.62028429 12- 5-19 108.89354573 12- 5-20 109.62993614 + 9-12-13 122.76250079 11-10-14 108.62475081 12- 5-19 108.88014802 12- 5-20 109.61125994 - 12- 5-21 110.62840247 19- 5-20 109.91154840 19- 5-21 107.58747330 20- 5-21 110.15545939 + 12- 5-21 110.65004214 19- 5-20 109.90975696 19- 5-21 107.59557002 20- 5-21 110.15986218 BASIS DATA @@ -8730,18 +8730,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.09196312 + NUCLEAR REPULSION ENERGY 778.29151222 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.309E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.625 MB (compressed) written to integral file ( 31.9%) + 110.887 MB (compressed) written to integral file ( 31.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -8749,17 +8749,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43473132. AND WROTE 27170599. INTEGRALS IN 81 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 2.85 SEC - SORT2 READ 27170599. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.84 SEC, REAL TIME: 1.37 SEC + SORT1 READ 43473312. AND WROTE 27179716. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.97 SEC + SORT2 READ 27179716. AND WROTE 39707416. INTEGRALS IN 423 RECORDS. CPU TIME: 1.41 SEC, REAL TIME: 2.15 SEC - FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE + FILE SIZES: FILE 1: 119.5 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -8768,10 +8768,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99338 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99398 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -8792,51 +8792,51 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14665175 2141.151076 -0.24310 0.51736 -0.87114 0 start - 2 0.000D+00 0.304D-04 -648.14665969 2141.147743 -0.24320 0.51672 -0.87145 1 diag - 3 0.596D-04 0.420D-05 -648.14665960 2141.154194 -0.24177 0.51662 -0.87054 2 diag - 4 0.131D-04 0.796D-05 -648.14665980 2141.149723 -0.24300 0.51717 -0.87136 3 diag - 5 0.854D-05 0.963D-06 -648.14665980 2141.149613 -0.24271 0.51674 -0.87111 4 diag - 6 0.174D-05 0.634D-06 -648.14665980 2141.149678 -0.24284 0.51690 -0.87124 5 diag - 7 0.776D-06 0.121D-06 -648.14665980 2141.149861 -0.24277 0.51688 -0.87116 0 orth + 1 0.000D+00 0.000D+00 -648.49583239 2141.598507 -0.24213 0.51683 -0.87200 0 start + 2 0.000D+00 0.287D-04 -648.49583941 2141.595614 -0.24217 0.51647 -0.87250 1 diag + 3 0.542D-04 0.386D-05 -648.49583935 2141.601036 -0.24130 0.51573 -0.87174 2 diag + 4 0.115D-04 0.700D-05 -648.49583950 2141.597231 -0.24222 0.51657 -0.87232 3 diag + 5 0.751D-05 0.979D-06 -648.49583950 2141.597266 -0.24190 0.51630 -0.87219 4 diag + 6 0.157D-05 0.592D-06 -648.49583950 2141.597261 -0.24202 0.51637 -0.87228 5 diag + 7 0.616D-06 0.103D-06 -648.49583950 2141.597415 -0.24198 0.51637 -0.87220 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146659800915 - Nuclear energy 778.09196312 - One-electron energy -2427.49184292 - Two-electron energy 1070.57493037 - SCF exchange energy -82.22299963 Factor= 0.2000 - Density functional -69.32171037 B88=-82.67587954 DIRAC=-74.58429392 LYP= -3.26371657 VWN5= -6.23538507 - Virial quotient -1.00514233 - !RKS STATE 1.1 Dipole moment -0.24277393 0.51687756 -0.87115668 - Dipole moment /Debye -0.61702935 1.31368566 -2.21411438 + !RKS STATE 1.1 Energy -648.495839501069 + Nuclear energy 778.29151222 + One-electron energy -2427.91034063 + Two-electron energy 1070.79870752 + SCF exchange energy -82.22913950 Factor= 0.2000 + Density functional -69.67571861 B88=-82.68159713 DIRAC=-74.58998869 LYP= -3.26396289 VWN3= -8.07347180 + Virial quotient -1.00563698 + !RKS STATE 1.1 Dipole moment -0.24198219 0.51636831 -0.87219945 + Dipole moment /Debye -0.61501711 1.31239138 -2.21676469 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198096 -19.195217 -19.147762 -19.147249 -10.337808 -10.333473 -10.272374 -10.222223 -10.210169 -10.206188 + -19.201747 -19.198872 -19.151335 -19.150835 -10.341547 -10.337203 -10.276067 -10.225838 -10.213791 -10.209799 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204262 -10.201803 -10.195022 -1.119640 -1.110197 -1.036168 -1.026763 -0.878561 -0.788432 -0.782384 + -10.207881 -10.205406 -10.198544 -1.123387 -1.113899 -1.039832 -1.030430 -0.882219 -0.792067 -0.786018 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747727 -0.680136 -0.643652 -0.610113 -0.587989 -0.528627 -0.506468 -0.495132 -0.482774 -0.469745 + -0.751324 -0.683782 -0.647290 -0.613734 -0.591631 -0.532217 -0.510076 -0.498700 -0.486373 -0.473318 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467574 -0.456480 -0.450138 -0.446678 -0.414737 -0.405405 -0.400259 -0.389960 -0.379805 -0.365663 + -0.471139 -0.460047 -0.453730 -0.450233 -0.418241 -0.408948 -0.403809 -0.393500 -0.383341 -0.369172 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360374 -0.321764 -0.309811 -0.285058 -0.281068 -0.270013 -0.257397 -0.061131 -0.016377 + -0.363906 -0.325334 -0.313360 -0.288576 -0.284567 -0.273505 -0.260861 -0.064541 -0.019760 - HOMO 47.1 -0.257397 = -7.0041eV - LUMO 48.1 -0.061131 = -1.6635eV - LUMO-HOMO 0.196266 = 5.3407eV + HOMO 47.1 -0.260861 = -7.0984eV + LUMO 48.1 -0.064541 = -1.7563eV + LUMO-HOMO 0.196320 = 5.3421eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.18 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.22 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -8845,53 +8845,53 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 789.30 19.85 21.39 23.19 23.96 21.66 22.98 22.73 23.37 23.98 25.30 - REAL TIME * 953.60 SEC + CPU TIMES * 1350.23 35.60 38.07 40.57 42.93 38.00 40.78 40.89 40.92 43.08 42.94 + REAL TIME * 1618.12 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 789.2 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1350.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14665980 - C 2.0920758843 -0.1658522069 0.3316051815 - C 0.7770197211 2.1096021815 -0.5931842715 - C 2.8253889181 0.9796137402 0.0324228624 - C 2.1646567717 2.1225060270 -0.4368380084 - C -3.6545891485 0.9330691633 -0.0207571038 - C 0.6912332365 -0.2055005186 0.1743703767 - C 0.0462486118 0.9596963026 -0.2884174145 - O 0.6521233262 -2.4878132869 0.9319862814 - O -1.9232066201 1.1687707725 1.6897509119 - O -1.3187047329 -1.5480539079 0.2983300127 - C 0.0449817739 -1.4941377981 0.5063045896 - C -2.2628701908 1.0509138268 0.5185403983 - O -1.3393553666 1.0198327091 -0.5423827776 - H -1.6409866329 -2.4379551286 0.5606456166 - H 2.5797974476 -1.0637007354 0.6928290728 - H 0.2412591067 2.9801451856 -0.9528063004 - H 3.9020813360 0.9827713121 0.1624620576 - H 2.7246676263 3.0208576011 -0.6752188398 - H -3.7789533971 -0.0590043571 -0.4674997379 - H -4.3734516719 1.0690256454 0.7877194991 - H -3.8272359992 1.6738934723 -0.8073424066 + KS-SCF000/6-31G ENERGY=-648.49583950 + C 2.0914163426 -0.1657358246 0.3312441822 + C 0.7772882474 2.1098326924 -0.5926650962 + C 2.8249451276 0.9791921505 0.0320114696 + C 2.1646534428 2.1221352002 -0.4368147054 + C -3.6537026355 0.9319772871 -0.0210514995 + C 0.6908346591 -0.2047689772 0.1744917344 + C 0.0462987651 0.9604102199 -0.2879324604 + O 0.6512544110 -2.4865574344 0.9317381954 + O -1.9237720019 1.1677202082 1.6898775664 + O -1.3189905191 -1.5464207086 0.2987882133 + C 0.0444374196 -1.4928440746 0.5063712675 + C -2.2626396216 1.0504993589 0.5185739098 + O -1.3388723183 1.0209337878 -0.5418003164 + H -1.6413582545 -2.4360917879 0.5608088394 + H 2.5787193670 -1.0636309236 0.6920635964 + H 0.2419011890 2.9803731911 -0.9519132047 + H 3.9013796692 0.9818872040 0.1616021902 + H 2.7248360279 3.0200104019 -0.6751872428 + H -3.7774329273 -0.0602734758 -0.4667683665 + H -4.3724621199 1.0681589203 0.7870773196 + H -3.8265542702 1.6718725845 -0.8079955922 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -8910,29 +8910,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000029370 0.000005267 0.000017479 - 2 -0.000037362 -0.000022260 0.000025693 - 3 0.000006193 -0.000054625 -0.000076561 - 4 0.000024184 -0.000004431 -0.000045966 - 5 -0.000008323 -0.000043447 -0.000016404 - 6 -0.000063430 -0.000005535 0.000025734 - 7 0.000067990 0.000026843 0.000030471 - 8 -0.000016816 0.000049464 -0.000004168 - 9 0.000001485 0.000069346 0.000021321 - 10 -0.000080780 -0.000010881 0.000080542 - 11 0.000092907 -0.000040643 -0.000121807 - 12 0.000104579 -0.000002715 -0.000008338 - 13 0.000067053 -0.000064768 -0.000083361 - 14 -0.000010800 0.000006003 -0.000006560 - 15 -0.000006597 0.000000117 0.000001878 - 16 -0.000001365 0.000022297 0.000008500 - 17 -0.000006060 0.000007489 0.000053953 - 18 -0.000000442 0.000003465 0.000055688 - 19 0.000002208 0.000060357 -0.000025727 - 20 -0.000060879 -0.000069383 -0.000031865 - 21 -0.000103114 0.000068040 0.000099497 - - Nuclear force contribution to virial = 0.000652492 + 1 0.000017081 0.000002632 0.000011117 + 2 -0.000028872 0.000007681 0.000007631 + 3 0.000012941 -0.000047102 -0.000071844 + 4 0.000010167 -0.000015297 -0.000059133 + 5 -0.000006338 -0.000041432 -0.000049867 + 6 -0.000079122 0.000002919 0.000022849 + 7 0.000069396 0.000004476 0.000024682 + 8 -0.000049397 0.000078945 -0.000008195 + 9 -0.000052199 0.000074371 0.000080328 + 10 -0.000082711 -0.000041519 0.000110908 + 11 0.000125919 -0.000074069 -0.000098827 + 12 0.000103205 -0.000026866 0.000020417 + 13 0.000074469 -0.000012446 -0.000089590 + 14 0.000000607 0.000041622 -0.000047170 + 15 0.000000628 -0.000004611 -0.000000514 + 16 -0.000002327 -0.000010899 0.000024727 + 17 -0.000006571 0.000007153 0.000052104 + 18 0.000005515 0.000001606 0.000058348 + 19 0.000027310 0.000065745 -0.000026744 + 20 -0.000050395 -0.000066668 -0.000014785 + 21 -0.000089306 0.000053761 0.000053558 + + Nuclear force contribution to virial = 0.000440539 Reading points 1 to 14 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -8943,71 +8943,71 @@ Optimization point 14 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14663903 -648.14665980 0.00000000 - GX1 / ANGSTROM 2.09174533 2.09207588 2.09491584 0.00005550 -0.00000000 - GY1 / ANGSTROM -0.16607744 -0.16585221 -0.16388640 0.00000995 -0.00000000 - GZ1 / ANGSTROM 0.33106819 0.33160518 0.33495399 0.00003303 -0.00000000 - GX2 / ANGSTROM 0.77767653 0.77701972 0.77228214 -0.00007060 0.00000000 - GY2 / ANGSTROM 2.11000294 2.10960218 2.10735666 -0.00004207 0.00000000 - GZ2 / ANGSTROM -0.59353456 -0.59318427 -0.58967114 0.00004855 0.00000000 - GX3 / ANGSTROM 2.82558514 2.82538892 2.82455624 0.00001170 0.01282182 - GY3 / ANGSTROM 0.97911336 0.97961374 0.98303030 -0.00010323 0.02555301 - GZ3 / ANGSTROM 0.03200279 0.03242286 0.03289416 -0.00014468 0.03535992 - GX4 / ANGSTROM 2.16529703 2.16465677 2.16030789 0.00004570 0.04460995 - GY4 / ANGSTROM 2.12239684 2.12250603 2.12353039 -0.00000837 0.04856526 - GZ4 / ANGSTROM -0.43690999 -0.43683801 -0.43738592 -0.00008686 0.05741724 - GX5 / ANGSTROM -3.65383881 -3.65458915 -3.65812373 -0.00001573 0.07003357 - GY5 / ANGSTROM 0.93105173 0.93306916 0.94578332 -0.00008210 0.07665151 - GZ5 / ANGSTROM -0.02094941 -0.02075710 -0.02160103 -0.00003100 0.09771033 - GX6 / ANGSTROM 0.69091816 0.69123324 0.69377041 -0.00011986 0.11250568 - GY6 / ANGSTROM -0.20512713 -0.20550052 -0.20745564 -0.00001046 0.17904696 - GZ6 / ANGSTROM 0.17383287 0.17437038 0.17953468 0.00004863 0.20066784 - GX7 / ANGSTROM 0.04641842 0.04624861 0.04503235 0.00012848 0.21704152 - GY7 / ANGSTROM 0.96026157 0.95969630 0.95675626 0.00005073 0.26119232 - GZ7 / ANGSTROM -0.28925073 -0.28841741 -0.27967154 0.00005758 0.26694829 - GX8 / ANGSTROM 0.65028497 0.65212333 0.66206440 -0.00003178 0.27178973 - GY8 / ANGSTROM -2.48731257 -2.48781329 -2.49166335 0.00009347 0.30703278 - GZ8 / ANGSTROM 0.93188223 0.93198628 0.93209883 -0.00000788 0.31997312 - GX9 / ANGSTROM -1.92323713 -1.92320662 -1.92703829 0.00000281 0.33933824 - GY9 / ANGSTROM 1.17083053 1.16877077 1.14701259 0.00013104 0.35154850 - GZ9 / ANGSTROM 1.68995567 1.68975091 1.69315040 0.00004029 0.36892931 - GX10 / ANGSTROM -1.32009949 -1.31870473 -1.31040380 -0.00015265 0.42476555 - GY10 / ANGSTROM -1.54590183 -1.54805391 -1.55815477 -0.00002056 0.45418995 - GZ10 / ANGSTROM 0.29928492 0.29833001 0.29302659 0.00015220 0.51808320 - GX11 / ANGSTROM 0.04371242 0.04498177 0.05247306 0.00017557 0.57430509 - GY11 / ANGSTROM -1.49314410 -1.49413780 -1.49978821 -0.00007680 0.72845630 - GZ11 / ANGSTROM 0.50640126 0.50630459 0.50630940 -0.00023018 0.85050243 - GX12 / ANGSTROM -2.26254066 -2.26287019 -2.26602375 0.00019763 1.06976048 - GY12 / ANGSTROM 1.05150836 1.05091383 1.04376288 -0.00000513 1.15919800 - GZ12 / ANGSTROM 0.51878024 0.51854040 0.52035442 -0.00001576 1.31345068 - GX13 / ANGSTROM -1.33921049 -1.33935537 -1.34070405 0.00012671 1.65288615 - GY13 / ANGSTROM 1.02089072 1.01983271 1.01360476 -0.00012239 2.10514061 - GZ13 / ANGSTROM -0.54214705 -0.54238278 -0.53911094 -0.00015753 2.13359059 - GX14 / ANGSTROM -1.64303188 -1.64098663 -1.63097860 -0.00002041 2.18164313 - GY14 / ANGSTROM -2.43534585 -2.43795513 -2.45014688 0.00001134 2.36476860 - GZ14 / ANGSTROM 0.56250323 0.56064562 0.54907074 -0.00001240 3.08095682 - GX15 / ANGSTROM 2.57900409 2.57979745 2.58584905 -0.00001247 3.22888416 - GY15 / ANGSTROM -1.06405943 -1.06370074 -1.06076356 0.00000022 3.71193706 - GZ15 / ANGSTROM 0.69258547 0.69282907 0.69414483 0.00000355 3.87064037 - GX16 / ANGSTROM 0.24229249 0.24125911 0.23365482 -0.00000258 4.15142476 - GY16 / ANGSTROM 2.98101093 2.98014519 2.97439842 0.00004214 4.49227145 - GZ16 / ANGSTROM -0.95265969 -0.95280630 -0.95293949 0.00001606 4.80455183 - GX17 / ANGSTROM 3.90227763 3.90208134 3.90157577 -0.00001145 4.98258431 - GY17 / ANGSTROM 0.98178421 0.98277131 0.98900678 0.00001415 5.11575960 - GZ17 / ANGSTROM 0.16208590 0.16246206 0.15996864 0.00010196 5.59255118 - GX18 / ANGSTROM 2.72555714 2.72466763 2.71827746 -0.00000084 5.61354744 - GY18 / ANGSTROM 3.02076730 3.02085760 3.02179562 0.00000655 6.32925018 - GZ18 / ANGSTROM -0.67465867 -0.67521884 -0.68076938 0.00010523 6.55630707 - GX19 / ANGSTROM -3.77441540 -3.77895340 -3.80624977 0.00000417 7.03281080 - GY19 / ANGSTROM -0.05991295 -0.05900436 -0.05418165 0.00011406 7.11779762 - GZ19 / ANGSTROM -0.47106158 -0.46749974 -0.44532310 -0.00004862 7.25578453 - GX20 / ANGSTROM -4.37276316 -4.37345167 -4.37680517 -0.00011504 7.40531036 - GY20 / ANGSTROM 1.06195695 1.06902565 1.11756283 -0.00013111 7.51286474 - GZ20 / ANGSTROM 0.78826624 0.78771950 0.78129867 -0.00006022 8.48098604 - GX21 / ANGSTROM -3.82945234 -3.82723600 -3.80625228 -0.00019486 8.66574156 - GY21 / ANGSTROM 1.67398588 1.67389347 1.67111964 0.00012858 9.01296020 - GZ21 / ANGSTROM -0.80495732 -0.80734241 -0.82781280 0.00018802 11.15842047 - Convergence: 0.00000000 (line search) 0.15334011 0.00038395 (total) + E(KS-SCF000) / Hartree -648.49581657 -648.49583950 0.00000000 + GX1 / ANGSTROM 2.09139229 2.09141634 2.09210257 0.00003228 -0.00000000 + GY1 / ANGSTROM -0.16586720 -0.16573582 -0.16485548 0.00000497 -0.00000000 + GZ1 / ANGSTROM 0.33090145 0.33124418 0.33271893 0.00002101 -0.00000000 + GX2 / ANGSTROM 0.77761135 0.77728825 0.77543618 -0.00005456 -0.00000000 + GY2 / ANGSTROM 2.11006472 2.10983269 2.10886084 0.00001451 0.00000000 + GZ2 / ANGSTROM -0.59279791 -0.59266510 -0.59173648 0.00001442 0.00000000 + GX3 / ANGSTROM 2.82517233 2.82494513 2.82427976 0.00002446 0.01285989 + GY3 / ANGSTROM 0.97880821 0.97919215 0.98088911 -0.00008901 0.02558639 + GZ3 / ANGSTROM 0.03123567 0.03201147 0.03345997 -0.00013577 0.03540175 + GX4 / ANGSTROM 2.16506506 2.16465344 2.16270628 0.00001921 0.04468785 + GY4 / ANGSTROM 2.12195480 2.12213520 2.12293048 -0.00002891 0.04866357 + GZ4 / ANGSTROM -0.43735674 -0.43681471 -0.43577501 -0.00011174 0.05750826 + GX5 / ANGSTROM -3.65292204 -3.65370264 -3.65526062 -0.00001198 0.07016795 + GY5 / ANGSTROM 0.93066598 0.93197729 0.93697167 -0.00007830 0.07678322 + GZ5 / ANGSTROM -0.02166305 -0.02105150 -0.02049604 -0.00009423 0.09784837 + GX6 / ANGSTROM 0.69080408 0.69083466 0.69150276 -0.00014952 0.11263306 + GY6 / ANGSTROM -0.20454748 -0.20476898 -0.20558990 0.00000552 0.17943889 + GZ6 / ANGSTROM 0.17434340 0.17449173 0.17597220 0.00004318 0.20115161 + GX7 / ANGSTROM 0.04645296 0.04629877 0.04561309 0.00013114 0.21752138 + GY7 / ANGSTROM 0.96082002 0.96041022 0.95894991 0.00000846 0.26167091 + GZ7 / ANGSTROM -0.28795246 -0.28793246 -0.28581808 0.00004664 0.26759690 + GX8 / ANGSTROM 0.65007405 0.65125441 0.65475824 -0.00009335 0.27242197 + GY8 / ANGSTROM -2.48653768 -2.48655743 -2.48767519 0.00014918 0.30771741 + GZ8 / ANGSTROM 0.93112754 0.93173820 0.93242300 -0.00001549 0.32066353 + GX9 / ANGSTROM -1.92469572 -1.92377200 -1.92288588 -0.00009864 0.34007312 + GY9 / ANGSTROM 1.16819088 1.16772021 1.16015347 0.00014054 0.35236012 + GZ9 / ANGSTROM 1.69123033 1.68987757 1.68859252 0.00015180 0.36968697 + GX10 / ANGSTROM -1.31996330 -1.31899052 -1.31583314 -0.00015630 0.42570721 + GY10 / ANGSTROM -1.54439900 -1.54642071 -1.55132345 -0.00007846 0.45508561 + GZ10 / ANGSTROM 0.30016425 0.29878821 0.29477714 0.00020959 0.51916941 + GX11 / ANGSTROM 0.04364449 0.04443742 0.04702831 0.00023795 0.57539709 + GY11 / ANGSTROM -1.49218502 -1.49284407 -1.49511237 -0.00013997 0.73040633 + GZ11 / ANGSTROM 0.50648235 0.50637127 0.50593146 -0.00018676 0.85192973 + GX12 / ANGSTROM -2.26257475 -2.26263962 -2.26325228 0.00019503 1.07178984 + GY12 / ANGSTROM 1.05057447 1.05049936 1.04780610 -0.00005077 1.16200983 + GZ12 / ANGSTROM 0.51960207 0.51857391 0.51742621 0.00003858 1.31582957 + GX13 / ANGSTROM -1.33886047 -1.33887232 -1.33938128 0.00014073 1.65581704 + GY13 / ANGSTROM 1.02174363 1.02093379 1.01748208 -0.00002352 2.11093284 + GZ13 / ANGSTROM -0.54047660 -0.54180032 -0.54306329 -0.00016930 2.13833591 + GX14 / ANGSTROM -1.64320936 -1.64135825 -1.63697539 0.00000115 2.18487008 + GY14 / ANGSTROM -2.43353468 -2.43609179 -2.44197754 0.00007865 2.36949748 + GZ14 / ANGSTROM 0.56298523 0.56080884 0.55485382 -0.00008914 3.08456418 + GX15 / ANGSTROM 2.57836701 2.57871937 2.58067301 0.00000119 3.23238660 + GY15 / ANGSTROM -1.06372430 -1.06363092 -1.06255655 -0.00000871 3.71628834 + GZ15 / ANGSTROM 0.69221569 0.69206360 0.69231304 -0.00000097 3.87598581 + GX16 / ANGSTROM 0.24230922 0.24190119 0.23940006 -0.00000440 4.15600351 + GY16 / ANGSTROM 2.98086645 2.98037319 2.97808824 -0.00002060 4.49753449 + GZ16 / ANGSTROM -0.95160163 -0.95191320 -0.95314023 0.00004673 4.81007232 + GX17 / ANGSTROM 3.90163531 3.90137967 3.90078528 -0.00001242 4.99487328 + GY17 / ANGSTROM 0.98122924 0.98188720 0.98468400 0.00001352 5.12438121 + GZ17 / ANGSTROM 0.16060726 0.16160219 0.16240288 0.00009846 5.59911505 + GX18 / ANGSTROM 2.72534136 2.72483603 2.72196849 0.00001042 5.61977129 + GY18 / ANGSTROM 3.01978519 3.02001040 3.02111966 0.00000304 6.33696006 + GZ18 / ANGSTROM -0.67567054 -0.67518724 -0.67512551 0.00011026 6.56428357 + GX19 / ANGSTROM -3.77358781 -3.77743293 -3.78995972 0.00005161 7.05359167 + GY19 / ANGSTROM -0.06018285 -0.06027348 -0.05991229 0.00012424 7.12550696 + GZ19 / ANGSTROM -0.47121068 -0.46676837 -0.45345461 -0.00005054 7.26393705 + GX20 / ANGSTROM -4.37255093 -4.37246212 -4.37121791 -0.00009523 7.41492558 + GY20 / ANGSTROM 1.06201249 1.06815892 1.09111202 -0.00012598 7.53339686 + GZ20 / ANGSTROM 0.78638279 0.78707732 0.78730300 -0.00002794 8.48803061 + GX21 / ANGSTROM -3.82732511 -3.82655427 -3.81930781 -0.00016876 8.67204739 + GY21 / ANGSTROM 1.67294211 1.67187258 1.66863520 0.00010159 9.04191904 + GZ21 / ANGSTROM -0.80602843 -0.80799559 -0.81704493 0.00010121 11.19499733 + Convergence: 0.00000000 (line search) 0.06941837 0.00040970 (total) Geometry written to block 15 of record 700 @@ -9029,62 +9029,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.958817212 -0.309700416 0.632971314 - 2 C 6.00 1.459401739 3.982326951 -1.114316964 - 3 C 6.00 5.337637730 1.857658049 0.062160957 - 4 C 6.00 4.082390268 4.012890862 -0.826539608 - 5 C 6.00 -6.912852010 1.787271460 -0.040820036 - 6 C 6.00 1.311036070 -0.392034336 0.339271378 - 7 C 6.00 0.085098813 1.808007311 -0.528502623 - 8 O 8.00 1.251120400 -4.708561335 1.761411514 - 9 O 8.00 -3.641574605 2.167539664 3.199590549 - 10 O 8.00 -2.476304299 -2.944485793 0.553740004 - 11 C 6.00 0.099159715 -2.834188966 0.956786111 - 12 C 6.00 -4.282164299 1.972425996 0.983327342 - 13 O 8.00 -2.533563469 1.915435395 -1.018772031 - 14 H 1.00 -3.082102883 -4.630106578 1.037593324 - 15 H 1.00 4.886546529 -2.004552628 1.311743630 - 16 H 1.00 0.441543612 5.620798422 -1.800794661 - 17 H 1.00 7.372909677 1.868951957 0.302296922 - 18 H 1.00 5.136799943 5.710366145 -1.286467690 - 19 H 1.00 -7.192769646 -0.102388476 -0.841538701 - 20 H 1.00 -8.270963093 2.111887686 1.476440504 - 21 H 1.00 -7.192774387 3.157958447 -1.564339476 + 1 C 6.00 3.953500900 -0.311531714 0.628747660 + 2 C 6.00 1.465362014 3.985169442 -1.118219882 + 3 C 6.00 5.337115266 1.853611774 0.063230188 + 4 C 6.00 4.086922578 4.011757202 -0.823495422 + 5 C 6.00 -6.907441516 1.770619851 -0.038731896 + 6 C 6.00 1.306750836 -0.388508601 0.332539262 + 7 C 6.00 0.086196245 1.812152700 -0.540117898 + 8 O 8.00 1.237313748 -4.701024820 1.762024103 + 9 O 8.00 -3.633727697 2.192372331 3.190977406 + 10 O 8.00 -2.486564266 -2.931576461 0.557048067 + 11 C 6.00 0.088870629 -2.825352913 0.956071907 + 12 C 6.00 -4.276926980 1.980066571 0.977793822 + 13 O 8.00 -2.531063807 1.922762469 -1.026240884 + 14 H 1.00 -3.093435169 -4.614668776 1.048521759 + 15 H 1.00 4.876765222 -2.007940871 1.308282052 + 16 H 1.00 0.452400552 5.627771164 -1.801173998 + 17 H 1.00 7.371415879 1.860783080 0.306896968 + 18 H 1.00 5.143774985 5.709088762 -1.275802320 + 19 H 1.00 -7.161985925 -0.113217819 -0.856905028 + 20 H 1.00 -8.260404710 2.061902895 1.487787058 + 21 H 1.00 -7.217445769 3.153263548 -1.543991163 Bond lengths in Bohr (Angstrom) - 1- 3 2.631427977 1- 6 2.665292386 1-15 2.047910535 2- 4 2.638904845 2- 7 2.638096448 - ( 1.392491713) ( 1.410411986) ( 1.083707581) ( 1.396448301) ( 1.396020516) + 1- 3 2.630977964 1- 6 2.664385625 1-15 2.047434499 2- 4 2.638209470 2- 7 2.637859338 + ( 1.392253576) ( 1.409932149) ( 1.083455674) ( 1.396080324) ( 1.395895042) - 2-16 2.047407033 3- 4 2.647727963 3-17 2.049420585 4-18 2.050545279 5-12 2.829077215 - ( 1.083441139) ( 1.401117294) ( 1.084506665) ( 1.085101827) ( 1.497083184) + 2-16 2.047109588 3- 4 2.647046609 3-17 2.048854292 4-18 2.049988528 5-12 2.827861239 + ( 1.083283738) ( 1.400756737) ( 1.084206996) ( 1.084807208) ( 1.496439718) - 5-19 2.071308509 5-20 2.062018660 5-21 2.068393298 6- 7 2.663857564 6-11 2.795369024 - ( 1.096089256) ( 1.091173279) ( 1.094546593) ( 1.409652711) ( 1.479245578) + 5-19 2.069551762 5-20 2.060489100 5-21 2.067271558 6- 7 2.663492855 6-11 2.794679832 + ( 1.095159625) ( 1.090363871) ( 1.093952993) ( 1.409459715) ( 1.478880874) - 7-13 2.666326505 8-11 2.342585588 9-12 2.315220746 10-11 2.609142856 10-14 1.855376886 - ( 1.410959218) ( 1.239642903) ( 1.225162052) ( 1.380698934) ( 0.981823162) + 7-13 2.664319848 8-11 2.342354722 9-12 2.314510883 10-11 2.608326737 10-14 1.855434834 + ( 1.409897341) ( 1.239520734) ( 1.224786409) ( 1.380267063) ( 0.981853827) - 12-13 2.658807006 - ( 1.406980071) + 12-13 2.658472697 + ( 1.406803162) Bond angles - 1- 3- 4 119.65900337 1- 3-17 119.96601448 1- 6- 7 117.87679122 1- 6-11 115.67887887 + 1- 3- 4 119.64163059 1- 3-17 119.96528949 1- 6- 7 117.88989298 1- 6-11 115.67642159 - 2- 4- 3 119.89423466 2- 4-18 119.75128515 2- 7- 6 120.88309931 2- 7-13 115.95044769 + 2- 4- 3 119.90231327 2- 4-18 119.73459740 2- 7- 6 120.85355719 2- 7-13 116.06653397 - 3- 1- 6 121.47182012 3- 1-15 121.07602442 3- 4-18 120.35407512 4- 2- 7 120.20748270 + 3- 1- 6 121.48612869 3- 1-15 121.06742949 3- 4-18 120.36257194 4- 2- 7 120.22221913 - 4- 2-16 121.42902053 4- 3-17 120.37481846 5-12- 9 127.54133692 5-12-13 109.72755347 + 4- 2-16 121.39168842 4- 3-17 120.39297703 5-12- 9 127.51937741 5-12-13 109.77409990 - 6- 1-15 117.45128197 6- 7-13 123.03549595 6-11- 8 124.17460862 6-11-10 115.51461317 + 6- 1-15 117.44600811 6- 7-13 122.97273430 6-11- 8 124.14837374 6-11-10 115.57346110 - 7- 2-16 118.36256379 7- 6-11 126.43966118 7-13-12 120.55145570 8-11-10 120.30709441 + 7- 2-16 118.38566863 7- 6-11 126.42995085 7-13-12 120.56201799 8-11-10 120.27413937 - 9-12-13 122.72867657 11-10-14 108.68808685 12- 5-19 108.98464211 12- 5-20 109.61949664 + 9-12-13 122.70433226 11-10-14 108.62500510 12- 5-19 108.90149460 12- 5-20 109.51269649 - 12- 5-21 110.43330976 19- 5-20 109.81965115 19- 5-21 107.54990712 20- 5-21 110.39685215 + 12- 5-21 110.59124779 19- 5-20 109.92602075 19- 5-21 107.60796539 20- 5-21 110.26899592 BASIS DATA @@ -9418,18 +9418,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 777.90002408 + NUCLEAR REPULSION ENERGY 778.26724252 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.614E-02 0.742E-02 0.904E-02 + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.903E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 - 110.625 MB (compressed) written to integral file ( 31.8%) + 110.625 MB (compressed) written to integral file ( 31.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -9437,17 +9437,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43471762. AND WROTE 27143921. INTEGRALS IN 81 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 2.75 SEC - SORT2 READ 27143921. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 0.91 SEC, REAL TIME: 1.42 SEC + SORT1 READ 43473098. AND WROTE 27173185. INTEGRALS IN 81 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 2.59 SEC + SORT2 READ 27173185. AND WROTE 39707416. INTEGRALS IN 422 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 2.02 SEC FILE SIZES: FILE 1: 119.2 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 459.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -9456,10 +9456,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98726 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.7 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99128 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -9480,53 +9480,52 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14616273 2140.786465 -0.24541 0.53373 -0.87914 0 start - 2 0.000D+00 0.222D-03 -648.14659310 2140.768340 -0.24714 0.52564 -0.87955 1 diag - 3 0.431D-03 0.270D-04 -648.14659320 2140.802106 -0.24014 0.52856 -0.87657 2 diag - 4 0.795D-04 0.405D-04 -648.14659851 2140.777698 -0.24659 0.52997 -0.87990 3 diag - 5 0.479D-04 0.817D-05 -648.14659867 2140.778330 -0.24455 0.52676 -0.87825 4 diag - 6 0.127D-04 0.417D-05 -648.14659874 2140.778824 -0.24546 0.52820 -0.87914 5 diag - 7 0.562D-05 0.999D-06 -648.14659874 2140.779469 -0.24520 0.52802 -0.87882 6 diag - 8 0.155D-05 0.461D-06 -648.14659874 2140.779266 -0.24525 0.52806 -0.87894 7 orth - 9 0.620D-06 0.205D-06 -648.14659874 2140.779299 -0.24526 0.52814 -0.87885 0 orth + 1 0.000D+00 0.000D+00 -648.49569108 2141.557288 -0.24452 0.52292 -0.87238 0 start + 2 0.000D+00 0.980D-04 -648.49577485 2141.553335 -0.24586 0.51981 -0.87387 1 diag + 3 0.186D-03 0.116D-04 -648.49577491 2141.566642 -0.24292 0.52142 -0.87186 2 diag + 4 0.337D-04 0.172D-04 -648.49577587 2141.555509 -0.24576 0.52175 -0.87355 3 diag + 5 0.200D-04 0.341D-05 -648.49577590 2141.556638 -0.24480 0.52039 -0.87297 4 diag + 6 0.545D-05 0.188D-05 -648.49577591 2141.557000 -0.24516 0.52098 -0.87333 5 diag + 7 0.230D-05 0.398D-06 -648.49577591 2141.556948 -0.24511 0.52092 -0.87319 6 diag + 8 0.634D-06 0.192D-06 -648.49577591 2141.556825 -0.24515 0.52099 -0.87332 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146598741263 - Nuclear energy 777.90002408 - One-electron energy -2427.11521612 - Two-electron energy 1070.38964940 - SCF exchange energy -82.22215911 Factor= 0.2000 - Density functional -69.32105610 B88=-82.67515381 DIRAC=-74.58351873 LYP= -3.26364422 VWN5= -6.23532656 - Virial quotient -1.00514551 - !RKS STATE 1.1 Dipole moment -0.24526255 0.52813674 -0.87885398 - Dipole moment /Debye -0.62335439 1.34230177 -2.23367771 + !RKS STATE 1.1 Energy -648.495775911663 + Nuclear energy 778.26724252 + One-electron energy -2427.86577457 + Two-electron energy 1070.77841226 + SCF exchange energy -82.22912839 Factor= 0.2000 + Density functional -69.67565612 B88=-82.68152976 DIRAC=-74.58995556 LYP= -3.26395434 VWN3= -8.07344861 + Virial quotient -1.00563589 + !RKS STATE 1.1 Dipole moment -0.24515108 0.52098809 -0.87332203 + Dipole moment /Debye -0.62307108 1.32413292 -2.21961780 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.197727 -19.195328 -19.147627 -19.147144 -10.337661 -10.333299 -10.272277 -10.222194 -10.210162 -10.206159 + -19.201606 -19.198926 -19.151221 -19.150786 -10.341457 -10.337097 -10.275973 -10.225787 -10.213747 -10.209739 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204269 -10.201787 -10.195333 -1.119371 -1.110063 -1.035961 -1.026668 -0.878580 -0.788398 -0.782356 + -10.207861 -10.205363 -10.198679 -1.123295 -1.113924 -1.039779 -1.030369 -0.882177 -0.792028 -0.785964 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747753 -0.680050 -0.643410 -0.610128 -0.587788 -0.528558 -0.506275 -0.495048 -0.482649 -0.469637 + -0.751379 -0.683690 -0.647136 -0.613673 -0.591501 -0.532155 -0.509984 -0.498721 -0.486319 -0.473253 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467401 -0.456423 -0.450070 -0.446707 -0.414800 -0.405365 -0.400253 -0.389746 -0.379760 -0.365567 + -0.471069 -0.460067 -0.453699 -0.450192 -0.418303 -0.408949 -0.403825 -0.393425 -0.383277 -0.369153 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360455 -0.321571 -0.309754 -0.284947 -0.280944 -0.269929 -0.257524 -0.061034 -0.016458 + -0.363944 -0.325231 -0.313318 -0.288512 -0.284508 -0.273439 -0.260910 -0.064471 -0.019755 - HOMO 47.1 -0.257524 = -7.0076eV - LUMO 48.1 -0.061034 = -1.6608eV - LUMO-HOMO 0.196489 = 5.3467eV + HOMO 47.1 -0.260910 = -7.0997eV + LUMO 48.1 -0.064471 = -1.7543eV + LUMO-HOMO 0.196439 = 5.3454eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 104.04 500 610 700 900 950 970 1000 129 960 1100 + 1 20 104.18 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -9535,54 +9534,54 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 846.46 23.10 19.85 21.39 23.19 23.96 21.66 22.98 22.73 23.37 23.98 - REAL TIME * 1017.16 SEC + CPU TIMES * 1447.22 38.84 35.60 38.07 40.57 42.93 38.00 40.78 40.89 40.92 43.08 + REAL TIME * 1722.37 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 846.4 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1447.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14659874 - C 2.0949158433 -0.1638864020 0.3349539931 - C 0.7722821392 2.1073566611 -0.5896711410 - C 2.8245562367 0.9830303015 0.0328941615 - C 2.1603078879 2.1235303862 -0.4373859231 - C -3.6581237330 0.9457833231 -0.0216010327 - C 0.6937704083 -0.2074556357 0.1795346809 - C 0.0450323523 0.9567562626 -0.2796715432 - O 0.6620644014 -2.4916633458 0.9320988291 - O -1.9270382861 1.1470125896 1.6931503967 - O -1.3104037977 -1.5581547740 0.2930265900 - C 0.0524730613 -1.4997882069 0.5063094039 - C -2.2660237525 1.0437628834 0.5203544186 - O -1.3407040454 1.0136047564 -0.5391109401 - H -1.6309786014 -2.4501468764 0.5490707393 - H 2.5858490537 -1.0607635647 0.6941448333 - H 0.2336548165 2.9743984216 -0.9529394926 - H 3.9015757652 0.9890067805 0.1599686416 - H 2.7182774570 3.0217956188 -0.6807693818 - H -3.8062497665 -0.0541816478 -0.4453231011 - H -4.3768051654 1.1175628312 0.7812986653 - H -3.8062522750 1.6711196372 -0.8278127978 + KS-SCF000/6-31G ENERGY=-648.49577591 + C 2.0921025723 -0.1648554829 0.3327189319 + C 0.7754361810 2.1088608430 -0.5917364763 + C 2.8242797605 0.9808891053 0.0334599743 + C 2.1627062833 2.1229304795 -0.4357750091 + C -3.6552606228 0.9369716708 -0.0204960364 + C 0.6915027605 -0.2055898969 0.1759721983 + C 0.0456130882 0.9589499082 -0.2858180818 + O 0.6547582358 -2.4876751935 0.9324229971 + O -1.9228858811 1.1601534714 1.6885925176 + O -1.3158331385 -1.5513234496 0.2947771413 + C 0.0470283112 -1.4951123690 0.5059314632 + C -2.2632522822 1.0478061016 0.5174262057 + O -1.3393812810 1.0174820770 -0.5430632866 + H -1.6369753888 -2.4419775431 0.5548538180 + H 2.5806730092 -1.0625565462 0.6923130448 + H 0.2394000613 2.9780882372 -0.9531402293 + H 3.9007852810 0.9846839970 0.1624028812 + H 2.7219684902 3.0211196571 -0.6751255111 + H -3.7899597225 -0.0599122895 -0.4534546112 + H -4.3712179097 1.0911120190 0.7873030030 + H -3.8193078080 1.6686352037 -0.8170449346 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -9601,29 +9600,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000224734 0.000027153 0.000126693 - 2 -0.000247853 0.000024874 -0.000127915 - 3 -0.000075354 -0.000174060 -0.000093547 - 4 0.000005139 -0.000006172 -0.000146297 - 5 0.000113101 0.000143070 0.000306071 - 6 -0.000282810 0.000008611 -0.000151885 - 7 0.000396490 0.000377275 0.001275809 - 8 -0.000166757 0.000225006 0.000039367 - 9 0.000037840 -0.000016883 -0.000190055 - 10 -0.000213545 -0.000281781 0.000269147 - 11 0.000657308 -0.000275530 -0.000335231 - 12 -0.000248317 -0.000015919 -0.000129019 - 13 -0.000176917 -0.000150932 -0.000566374 - 14 -0.000016612 0.000249118 -0.000183299 - 15 0.000008729 0.000007063 -0.000044452 - 16 0.000030522 -0.000157604 -0.000065386 - 17 -0.000020953 0.000027789 0.000044322 - 18 0.000032830 -0.000017581 0.000021967 - 19 -0.000173997 -0.000376866 -0.000283275 - 20 -0.000273945 0.000023303 0.000554473 - 21 0.000390367 0.000360064 -0.000321112 - - Nuclear force contribution to virial = 0.002364889 + 1 0.000047421 0.000031544 0.000032418 + 2 0.000019214 0.000011088 -0.000037447 + 3 0.000001753 -0.000070614 -0.000059527 + 4 -0.000037529 0.000002974 -0.000083223 + 5 -0.000008777 0.000068945 0.000036980 + 6 -0.000151078 0.000016606 -0.000016000 + 7 0.000035587 0.000108523 0.000578133 + 8 -0.000113619 0.000169614 -0.000022219 + 9 -0.000090530 0.000009247 -0.000402638 + 10 -0.000126588 -0.000089636 0.000121214 + 11 0.000314342 -0.000169518 -0.000118661 + 12 -0.000318247 -0.000102680 0.000154204 + 13 0.000105334 -0.000096212 -0.000254866 + 14 0.000003146 0.000048427 -0.000064849 + 15 0.000019805 -0.000017643 -0.000047172 + 16 0.000038330 -0.000027806 -0.000040022 + 17 -0.000007889 0.000009966 0.000033142 + 18 0.000012734 -0.000000593 0.000059058 + 19 0.000056237 -0.000149960 -0.000149632 + 20 0.000032472 0.000023205 0.000341878 + 21 0.000167883 0.000224521 -0.000060771 + + Nuclear force contribution to virial = -0.000501876 Reading points 1 to 15 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -9634,71 +9633,71 @@ Optimization point 15 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14665980 -648.14659874 0.00000000 - GX1 / ANGSTROM 2.09207588 2.09491584 2.09288362 0.00042469 -0.00000000 - GY1 / ANGSTROM -0.16585221 -0.16388640 -0.16510971 0.00005131 -0.00000000 - GZ1 / ANGSTROM 0.33160518 0.33495399 0.33261510 0.00023941 0.00000000 - GX2 / ANGSTROM 0.77701972 0.77228214 0.77569724 -0.00046837 0.00000000 - GY2 / ANGSTROM 2.10960218 2.10735666 2.10920967 0.00004701 0.00000000 - GZ2 / ANGSTROM -0.59318427 -0.58967114 -0.59174870 -0.00024173 0.00000000 - GX3 / ANGSTROM 2.82538892 2.82455624 2.82519809 -0.00014240 0.01281221 - GY3 / ANGSTROM 0.97961374 0.98303030 0.98078589 -0.00032892 0.02556511 - GZ3 / ANGSTROM 0.03242286 0.03289416 0.03268844 -0.00017678 0.03540126 - GX4 / ANGSTROM 2.16465677 2.16030789 2.16343456 0.00000971 0.04462908 - GY4 / ANGSTROM 2.12250603 2.12353039 2.12302238 -0.00001166 0.04843395 - GZ4 / ANGSTROM -0.43683801 -0.43738592 -0.43673652 -0.00027646 0.05737981 - GX5 / ANGSTROM -3.65458915 -3.65812373 -3.65554065 0.00021373 0.07018888 - GY5 / ANGSTROM 0.93306916 0.94578332 0.93679101 0.00027036 0.07655310 - GZ5 / ANGSTROM -0.02075710 -0.02160103 -0.02076334 0.00057839 0.09807657 - GX6 / ANGSTROM 0.69123324 0.69377041 0.69195939 -0.00053443 0.11230682 - GY6 / ANGSTROM -0.20550052 -0.20745564 -0.20584408 0.00001627 0.17900554 - GZ6 / ANGSTROM 0.17437038 0.17953468 0.17604917 -0.00028702 0.19968856 - GX7 / ANGSTROM 0.04624861 0.04503235 0.04581878 0.00074926 0.21720832 - GY7 / ANGSTROM 0.95969630 0.95675626 0.95912879 0.00071295 0.26161237 - GZ7 / ANGSTROM -0.28841741 -0.27967154 -0.28541711 0.00241093 0.26697484 - GX8 / ANGSTROM 0.65212333 0.66206440 0.65462476 -0.00031513 0.27188915 - GY8 / ANGSTROM -2.48781329 -2.49166335 -2.48877165 0.00042520 0.30667322 - GZ8 / ANGSTROM 0.93198628 0.93209883 0.93216978 0.00007439 0.31974081 - GX9 / ANGSTROM -1.92320662 -1.92703829 -1.92420722 0.00007151 0.33891583 - GY9 / ANGSTROM 1.16877077 1.14701259 1.16101074 -0.00003190 0.35020250 - GZ9 / ANGSTROM 1.68975091 1.69315040 1.69122699 -0.00035915 0.36901831 - GX10 / ANGSTROM -1.31870473 -1.31040380 -1.31623447 -0.00040354 0.42437420 - GY10 / ANGSTROM -1.54805391 -1.55815477 -1.55097493 -0.00053249 0.45192992 - GZ10 / ANGSTROM 0.29833001 0.29302659 0.29544402 0.00050861 0.51731459 - GX11 / ANGSTROM 0.04498177 0.05247306 0.04699904 0.00124213 0.57443841 - GY11 / ANGSTROM -1.49413780 -1.49978821 -1.49561909 -0.00052068 0.72865555 - GZ11 / ANGSTROM 0.50630459 0.50630940 0.50607311 -0.00063349 0.84994332 - GX12 / ANGSTROM -2.26287019 -2.26602375 -2.26376905 -0.00046925 1.06921965 - GY12 / ANGSTROM 1.05091383 1.04376288 1.04834162 -0.00003008 1.15940656 - GZ12 / ANGSTROM 0.51854040 0.52035442 0.51946104 -0.00024381 1.31384479 - GX13 / ANGSTROM -1.33935537 -1.34070405 -1.33976980 -0.00033433 1.65204950 - GY13 / ANGSTROM 1.01983271 1.01360476 1.01828541 -0.00028522 2.10302972 - GZ13 / ANGSTROM -0.54238278 -0.53911094 -0.54124694 -0.00107029 2.13225782 - GX14 / ANGSTROM -1.64098663 -1.63097860 -1.63790543 -0.00003139 2.18076901 - GY14 / ANGSTROM -2.43795513 -2.45014688 -2.44169676 0.00047076 2.36865612 - GZ14 / ANGSTROM 0.56064562 0.54907074 0.55550033 -0.00034638 3.08057374 - GX15 / ANGSTROM 2.57979745 2.58584905 2.58156975 0.00001649 3.22714064 - GY15 / ANGSTROM -1.06370074 -1.06076356 -1.06283336 0.00001335 3.70942331 - GZ15 / ANGSTROM 0.69282907 0.69414483 0.69284887 -0.00008400 3.86048357 - GX16 / ANGSTROM 0.24125911 0.23365482 0.23914134 0.00005768 4.15072318 - GY16 / ANGSTROM 2.98014519 2.97439842 2.97873307 -0.00029783 4.48770937 - GZ16 / ANGSTROM -0.95280630 -0.95293949 -0.95252540 -0.00012356 4.80509800 - GX17 / ANGSTROM 3.90208134 3.90157577 3.90203431 -0.00003959 4.98509078 - GY17 / ANGSTROM 0.98277131 0.98900678 0.98459871 0.00005251 5.11424661 - GZ17 / ANGSTROM 0.16246206 0.15996864 0.16149057 0.00008376 5.59284850 - GX18 / ANGSTROM 2.72466763 2.71827746 2.72284886 0.00006204 5.61463683 - GY18 / ANGSTROM 3.02085760 3.02179562 3.02128295 -0.00003322 6.32769337 - GZ18 / ANGSTROM -0.67521884 -0.68076938 -0.67685363 0.00004151 6.55270181 - GX19 / ANGSTROM -3.77895340 -3.80624977 -3.78867096 -0.00032881 7.02693360 - GY19 / ANGSTROM -0.05900436 -0.05418165 -0.05927588 -0.00071217 7.12112871 - GZ19 / ANGSTROM -0.46749974 -0.44532310 -0.45620387 -0.00053531 7.25678078 - GX20 / ANGSTROM -4.37345167 -4.37680517 -4.37447252 -0.00051768 7.40426096 - GY20 / ANGSTROM 1.06902565 1.11756283 1.08802042 0.00004404 7.50726216 - GZ20 / ANGSTROM 0.78771950 0.78129867 0.78489266 0.00104780 8.48532801 - GX21 / ANGSTROM -3.82723600 -3.80625228 -3.81945965 0.00073769 8.66460859 - GY21 / ANGSTROM 1.67389347 1.67111964 1.66959479 0.00068042 9.01546681 - GZ21 / ANGSTROM -0.80734241 -0.82781280 -0.81644459 -0.00060681 11.15651270 - Convergence: 0.00000000 (line search) 0.09634488 0.00221632 (total) + E(KS-SCF000) / Hartree -648.49583950 -648.49577591 0.00000000 + GX1 / ANGSTROM 2.09141634 2.09210257 2.09192586 0.00008961 -0.00000000 + GY1 / ANGSTROM -0.16573582 -0.16485548 -0.16485806 0.00005961 -0.00000000 + GZ1 / ANGSTROM 0.33124418 0.33271893 0.33261318 0.00006126 -0.00000000 + GX2 / ANGSTROM 0.77728825 0.77543618 0.77592414 0.00003631 -0.00000000 + GY2 / ANGSTROM 2.10983269 2.10886084 2.10934574 0.00002095 0.00000000 + GZ2 / ANGSTROM -0.59266510 -0.59173648 -0.59172104 -0.00007076 0.00000000 + GX3 / ANGSTROM 2.82494513 2.82427976 2.82443091 0.00000331 0.01283730 + GY3 / ANGSTROM 0.97919215 0.98088911 0.98079320 -0.00013344 0.02558270 + GZ3 / ANGSTROM 0.03201147 0.03345997 0.03369326 -0.00011249 0.03542430 + GX4 / ANGSTROM 2.16465344 2.16270628 2.16318645 -0.00007092 0.04470448 + GY4 / ANGSTROM 2.12213520 2.12293048 2.12302225 0.00000562 0.04862429 + GZ4 / ANGSTROM -0.43681471 -0.43577501 -0.43555788 -0.00015727 0.05747607 + GX5 / ANGSTROM -3.65370264 -3.65526062 -3.65467297 -0.00001659 0.07026922 + GY5 / ANGSTROM 0.93197729 0.93697167 0.93563726 0.00013029 0.07674860 + GZ5 / ANGSTROM -0.02105150 -0.02049604 -0.01981373 0.00006988 0.09806014 + GX6 / ANGSTROM 0.69083466 0.69150276 0.69139187 -0.00028550 0.11256305 + GY6 / ANGSTROM -0.20476898 -0.20558990 -0.20518184 0.00003138 0.17942127 + GZ6 / ANGSTROM 0.17449173 0.17597220 0.17561022 -0.00003024 0.20082931 + GX7 / ANGSTROM 0.04629877 0.04561309 0.04577204 0.00006725 0.21773024 + GY7 / ANGSTROM 0.96041022 0.95894991 0.95952400 0.00020508 0.26156503 + GZ7 / ANGSTROM -0.28793246 -0.28581808 -0.28621077 0.00109251 0.26760992 + GX8 / ANGSTROM 0.65125441 0.65475824 0.65321220 -0.00021471 0.27242598 + GY8 / ANGSTROM -2.48655743 -2.48767519 -2.48732198 0.00032052 0.30753182 + GZ8 / ANGSTROM 0.93173820 0.93242300 0.93217942 -0.00004199 0.32064724 + GX9 / ANGSTROM -1.92377200 -1.92288588 -1.92170210 -0.00017108 0.33983268 + GY9 / ANGSTROM 1.16772021 1.16015347 1.16081718 0.00001748 0.35194441 + GZ9 / ANGSTROM 1.68987757 1.68859252 1.68898357 -0.00076088 0.36970830 + GX10 / ANGSTROM -1.31899052 -1.31583314 -1.31659697 -0.00023922 0.42565340 + GY10 / ANGSTROM -1.54642071 -1.55132345 -1.54990621 -0.00016939 0.45426372 + GZ10 / ANGSTROM 0.29878821 0.29477714 0.29361409 0.00022906 0.51916749 + GX11 / ANGSTROM 0.04443742 0.04702831 0.04612938 0.00059402 0.57545466 + GY11 / ANGSTROM -1.49284407 -1.49511237 -1.49438018 -0.00032034 0.73046168 + GZ11 / ANGSTROM 0.50637127 0.50593146 0.50543828 -0.00022424 0.85182742 + GX12 / ANGSTROM -2.26263962 -2.26325228 -2.26255910 -0.00060140 1.07199733 + GY12 / ANGSTROM 1.05049936 1.04780610 1.04797530 -0.00019404 1.16200724 + GZ12 / ANGSTROM 0.51857391 0.51742621 0.51790023 0.00029140 1.31584337 + GX13 / ANGSTROM -1.33887232 -1.33938128 -1.33922515 0.00019905 1.65545323 + GY13 / ANGSTROM 1.02093379 1.01748208 1.01829039 -0.00018181 2.11005620 + GZ13 / ANGSTROM -0.54180032 -0.54306329 -0.54312899 -0.00048163 2.13752857 + GX14 / ANGSTROM -1.64135825 -1.63697539 -1.63821482 0.00000594 2.18423051 + GY14 / ANGSTROM -2.43609179 -2.44197754 -2.44040057 0.00009151 2.37128223 + GZ14 / ANGSTROM 0.56080884 0.55485382 0.55384729 -0.00012255 3.08449247 + GX15 / ANGSTROM 2.57871937 2.58067301 2.58014233 0.00003743 3.23172934 + GY15 / ANGSTROM -1.06363092 -1.06255655 -1.06276212 -0.00003334 3.71469414 + GZ15 / ANGSTROM 0.69206360 0.69231304 0.69218603 -0.00008914 3.87311902 + GX16 / ANGSTROM 0.24190119 0.23940006 0.24007975 0.00007243 4.15590348 + GY16 / ANGSTROM 2.98037319 2.97808824 2.97883344 -0.00005255 4.49782144 + GZ16 / ANGSTROM -0.95191320 -0.95314023 -0.95285055 -0.00007563 4.81001525 + GX17 / ANGSTROM 3.90137967 3.90078528 3.90093192 -0.00001491 4.99527754 + GY17 / ANGSTROM 0.98188720 0.98468400 0.98424514 0.00001883 5.12453642 + GZ17 / ANGSTROM 0.16160219 0.16240288 0.16272583 0.00006263 5.59991245 + GX18 / ANGSTROM 2.72483603 2.72196849 2.72266132 0.00002406 5.61976806 + GY18 / ANGSTROM 3.02001040 3.02111966 3.02107478 -0.00000112 6.33606243 + GZ18 / ANGSTROM -0.67518724 -0.67512551 -0.67496067 0.00011160 6.56266279 + GX19 / ANGSTROM -3.77743293 -3.78995972 -3.78949944 0.00010627 7.05144240 + GY19 / ANGSTROM -0.06027348 -0.05991229 -0.06224254 -0.00028338 7.12640059 + GZ19 / ANGSTROM -0.46676837 -0.45345461 -0.45012253 -0.00028276 7.26442822 + GX20 / ANGSTROM -4.37246212 -4.37121791 -4.37167664 0.00006136 7.41510850 + GY20 / ANGSTROM 1.06815892 1.09111202 1.09146981 0.00004385 7.53701317 + GZ20 / ANGSTROM 0.78707732 0.78730300 0.78652097 0.00064606 8.48937393 + GX21 / ANGSTROM -3.82655427 -3.81930781 -3.81946099 0.00031725 8.67281056 + GY21 / ANGSTROM 1.67187258 1.66863520 1.66470502 0.00042428 9.04258909 + GZ21 / ANGSTROM -0.80799559 -0.81704493 -0.81842621 -0.00011484 11.19341654 + Convergence: 0.00000000 (line search) 0.01441570 0.00113173 (total) Geometry written to block 16 of record 700 @@ -9720,62 +9719,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.954976875 -0.312012125 0.628551441 - 2 C 6.00 1.465855353 3.985828634 -1.118242981 - 3 C 6.00 5.338850661 1.853416723 0.061772201 - 4 C 6.00 4.088298822 4.011930860 -0.825312405 - 5 C 6.00 -6.907970694 1.770278442 -0.039237033 - 6 C 6.00 1.307613739 -0.388988937 0.332684726 - 7 C 6.00 0.086584938 1.812490735 -0.539360169 - 8 O 8.00 1.237061510 -4.703096821 1.761545586 - 9 O 8.00 -3.636224675 2.193992340 3.195955833 - 10 O 8.00 -2.487322666 -2.930917859 0.558308290 - 11 C 6.00 0.088815312 -2.826310474 0.956339588 - 12 C 6.00 -4.277903525 1.981078555 0.981639094 - 13 O 8.00 -2.531797993 1.924280554 -1.022808482 - 14 H 1.00 -3.095192695 -4.614138175 1.049743493 - 15 H 1.00 4.878459825 -2.008463972 1.309294611 - 16 H 1.00 0.451911631 5.628989728 -1.800012135 - 17 H 1.00 7.373776203 1.860621909 0.305172955 - 18 H 1.00 5.145438652 5.709397349 -1.279067987 - 19 H 1.00 -7.159550511 -0.112015181 -0.862100368 - 20 H 1.00 -8.266555031 2.056060625 1.483232179 - 21 H 1.00 -7.217732713 3.155076907 -1.542856678 + 1 C 6.00 3.953166958 -0.311536590 0.628547812 + 2 C 6.00 1.466284129 3.986085756 -1.118190717 + 3 C 6.00 5.337400900 1.853430538 0.063671029 + 4 C 6.00 4.087829953 4.011930616 -0.823085104 + 5 C 6.00 -6.906331007 1.768098182 -0.037442514 + 6 C 6.00 1.306541292 -0.387737491 0.331855213 + 7 C 6.00 0.086496615 1.813237572 -0.540859964 + 8 O 8.00 1.234392156 -4.700357345 1.761563809 + 9 O 8.00 -3.631490670 2.193626562 3.191716396 + 10 O 8.00 -2.488007696 -2.928898264 0.554850211 + 11 C 6.00 0.087171899 -2.823969268 0.955139922 + 12 C 6.00 -4.275617060 1.980386316 0.978689605 + 13 O 8.00 -2.530768771 1.924289958 -1.026365051 + 14 H 1.00 -3.095777360 -4.611688734 1.046619698 + 15 H 1.00 4.875762376 -2.008329358 1.308042029 + 16 H 1.00 0.453684986 5.629179401 -1.800626579 + 17 H 1.00 7.371692992 1.859953762 0.307507248 + 18 H 1.00 5.145084253 5.709003961 -1.275490817 + 19 H 1.00 -7.161116112 -0.117621350 -0.850608314 + 20 H 1.00 -8.261271581 2.062579020 1.486309234 + 21 H 1.00 -7.217735236 3.145836573 -1.546601387 Bond lengths in Bohr (Angstrom) - 1- 3 2.631620690 1- 6 2.664956682 1-15 2.047969944 2- 4 2.638882225 2- 7 2.638349828 - ( 1.392593692) ( 1.410234339) ( 1.083739019) ( 1.396436331) ( 1.396154598) + 1- 3 2.631021105 1- 6 2.664293620 1-15 2.047437518 2- 4 2.638230049 2- 7 2.637876724 + ( 1.392276405) ( 1.409883462) ( 1.083457272) ( 1.396091214) ( 1.395904243) - 2-16 2.047649733 3- 4 2.647637113 3-17 2.049443291 4-18 2.050568513 5-12 2.829112593 - ( 1.083569571) ( 1.401069218) ( 1.084518681) ( 1.085114123) ( 1.497101906) + 2-16 2.047152280 3- 4 2.647052432 3-17 2.048863824 4-18 2.050003785 5-12 2.828117148 + ( 1.083306330) ( 1.400759818) ( 1.084212040) ( 1.084815282) ( 1.496575139) - 5-19 2.069643872 5-20 2.060421160 5-21 2.067484300 6- 7 2.664185875 6-11 2.795523434 - ( 1.095208368) ( 1.090327919) ( 1.094065572) ( 1.409826445) ( 1.479327288) + 5-19 2.069321681 5-20 2.060194727 5-21 2.067050114 6- 7 2.663537501 6-11 2.794739847 + ( 1.095037872) ( 1.090208096) ( 1.093835810) ( 1.409483341) ( 1.478912632) - 7-13 2.664985629 8-11 2.342894155 9-12 2.315228422 10-11 2.608804037 10-14 1.855867765 - ( 1.410249657) ( 1.239806190) ( 1.225166115) ( 1.380519639) ( 0.982082924) + 7-13 2.664230831 8-11 2.342491413 9-12 2.314704687 10-11 2.608216228 10-14 1.855533605 + ( 1.409850235) ( 1.239593068) ( 1.224888966) ( 1.380208584) ( 0.981906094) - 12-13 2.658932234 - ( 1.407046339) + 12-13 2.658549704 + ( 1.406843912) Bond angles - 1- 3- 4 119.64451863 1- 3-17 119.96381024 1- 6- 7 117.88885338 1- 6-11 115.69114560 + 1- 3- 4 119.64028944 1- 3-17 119.96342464 1- 6- 7 117.89611518 1- 6-11 115.69064620 - 2- 4- 3 119.90168657 2- 4-18 119.73228234 2- 7- 6 120.85757215 2- 7-13 116.05787199 + 2- 4- 3 119.90475453 2- 4-18 119.72883825 2- 7- 6 120.84911032 2- 7-13 116.08020285 - 3- 1- 6 121.48323010 3- 1-15 121.06954866 3- 4-18 120.36547636 4- 2- 7 120.21944716 + 3- 1- 6 121.48379740 3- 1-15 121.07211672 3- 4-18 120.36593079 4- 2- 7 120.22172129 - 4- 2-16 121.40685804 4- 3-17 120.39159093 5-12- 9 127.56255339 5-12-13 109.68655037 + 4- 2-16 121.39503854 4- 3-17 120.39615867 5-12- 9 127.53751993 5-12-13 109.75159225 - 6- 1-15 117.44684229 6- 7-13 122.97947039 6-11- 8 124.15338719 6-11-10 115.55933274 + 6- 1-15 117.44366702 6- 7-13 122.96536319 6-11- 8 124.15025129 6-11-10 115.57067945 - 7- 2-16 118.37331192 7- 6-11 126.41643369 7-13-12 120.62066739 8-11-10 120.28331091 + 7- 2-16 118.38284356 7- 6-11 126.40958973 7-13-12 120.54326362 8-11-10 120.27490517 - 9-12-13 122.74864842 11-10-14 108.62692066 12- 5-19 108.91946462 12- 5-20 109.63412858 + 9-12-13 122.70875160 11-10-14 108.61490692 12- 5-19 108.91251906 12- 5-20 109.59075167 - 12- 5-21 110.59806948 19- 5-20 109.86319815 19- 5-21 107.56581746 20- 5-21 110.22428337 + 12- 5-21 110.63587397 19- 5-20 109.87205081 19- 5-21 107.57381047 20- 5-21 110.22108157 BASIS DATA @@ -10109,18 +10108,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.05128868 + NUCLEAR REPULSION ENERGY 778.30844387 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.903E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 - 127.926 MB (compressed) written to integral file ( 36.7%) + 127.926 MB (compressed) written to integral file ( 36.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -10128,17 +10127,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540666. AND WROTE 28874160. INTEGRALS IN 86 RECORDS. CPU TIME: 0.69 SEC, REAL TIME: 1.61 SEC - SORT2 READ 28874160. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 1.36 SEC + SORT1 READ 43540834. AND WROTE 28887075. INTEGRALS IN 86 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.72 SEC + SORT2 READ 28887075. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.19 SEC FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -10147,10 +10146,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98812 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99078 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -10171,53 +10170,51 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14644152 2141.066993 -0.24340 0.51615 -0.87373 0 start - 2 0.000D+00 0.139D-03 -648.14660720 2141.079316 -0.24264 0.52164 -0.87421 1 diag - 3 0.274D-03 0.182D-04 -648.14660666 2141.058860 -0.24693 0.51977 -0.87475 2 diag - 4 0.546D-04 0.291D-04 -648.14660944 2141.073415 -0.24311 0.51870 -0.87377 3 diag - 5 0.343D-04 0.574D-05 -648.14660952 2141.072799 -0.24439 0.52078 -0.87462 4 diag - 6 0.870D-05 0.268D-05 -648.14660955 2141.072979 -0.24371 0.51986 -0.87404 5 diag - 7 0.380D-05 0.849D-06 -648.14660955 2141.072434 -0.24395 0.52005 -0.87430 6 diag - 8 0.121D-05 0.288D-06 -648.14660955 2141.072588 -0.24391 0.52003 -0.87421 7 orth - 9 0.410D-06 0.162D-06 -648.14660955 2141.072526 -0.24391 0.51996 -0.87429 0 orth + 1 0.000D+00 0.000D+00 -648.49581008 2141.638827 -0.24543 0.51945 -0.87302 0 start + 2 0.000D+00 0.186D-04 -648.49581289 2141.636172 -0.24522 0.52006 -0.87303 1 diag + 3 0.360D-04 0.253D-05 -648.49581286 2141.637565 -0.24535 0.52012 -0.87284 2 diag + 4 0.798D-05 0.456D-05 -648.49581293 2141.637936 -0.24512 0.51979 -0.87298 3 diag + 5 0.512D-05 0.703D-06 -648.49581293 2141.637030 -0.24532 0.52001 -0.87299 4 diag + 6 0.112D-05 0.298D-06 -648.49581293 2141.637195 -0.24520 0.51993 -0.87295 5 diag + 7 0.467D-06 0.121D-06 -648.49581293 2141.637189 -0.24530 0.52000 -0.87302 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146609554420 - Nuclear energy 778.05128868 - One-electron energy -2427.41248710 - Two-electron energy 1070.53626282 - SCF exchange energy -82.22298836 Factor= 0.2000 - Density functional -69.32167395 B88=-82.67584262 DIRAC=-74.58427350 LYP= -3.26370854 VWN5= -6.23537613 - Virial quotient -1.00514173 - !RKS STATE 1.1 Dipole moment -0.24390802 0.51996260 -0.87428852 - Dipole moment /Debye -0.61991175 1.32152655 -2.22207421 + !RKS STATE 1.1 Energy -648.495812928426 + Nuclear energy 778.30844387 + One-electron energy -2427.94725139 + Two-electron energy 1070.81859442 + SCF exchange energy -82.22898517 Factor= 0.2000 + Density functional -69.67559983 B88=-82.68145908 DIRAC=-74.58987314 LYP= -3.26395367 VWN3= -8.07345773 + Virial quotient -1.00563681 + !RKS STATE 1.1 Dipole moment -0.24529846 0.51999580 -0.87302434 + Dipole moment /Debye -0.62344566 1.32161093 -2.21886120 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198010 -19.195295 -19.147700 -19.147224 -10.337758 -10.333440 -10.272328 -10.222207 -10.210155 -10.206176 + -19.201658 -19.198935 -19.151279 -19.150783 -10.341478 -10.337149 -10.275977 -10.225793 -10.213748 -10.209750 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204256 -10.201793 -10.195015 -1.119579 -1.110153 -1.036111 -1.026732 -0.878558 -0.788424 -0.782373 + -10.207867 -10.205371 -10.198662 -1.123328 -1.113920 -1.039776 -1.030364 -0.882178 -0.792028 -0.785959 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747750 -0.680105 -0.643571 -0.610107 -0.587922 -0.528604 -0.506414 -0.495140 -0.482744 -0.469718 + -0.751367 -0.683703 -0.647151 -0.613673 -0.591520 -0.532173 -0.510010 -0.498774 -0.486337 -0.473287 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467528 -0.456467 -0.450121 -0.446677 -0.414748 -0.405408 -0.400280 -0.389890 -0.379789 -0.365628 + -0.471082 -0.460048 -0.453698 -0.450199 -0.418266 -0.408967 -0.403836 -0.393440 -0.383290 -0.369152 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360416 -0.321712 -0.309810 -0.285027 -0.281034 -0.269984 -0.257428 -0.061093 -0.016415 + -0.363961 -0.325250 -0.313330 -0.288520 -0.284531 -0.273444 -0.260915 -0.064483 -0.019779 - HOMO 47.1 -0.257428 = -7.0050eV - LUMO 48.1 -0.061093 = -1.6624eV - LUMO-HOMO 0.196335 = 5.3425eV + HOMO 47.1 -0.260915 = -7.0999eV + LUMO 48.1 -0.064483 = -1.7547eV + LUMO-HOMO 0.196432 = 5.3452eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.60 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -10226,55 +10223,55 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 902.36 23.34 23.10 19.85 21.39 23.19 23.96 21.66 22.98 22.73 23.37 - REAL TIME * 1079.03 SEC + CPU TIMES * 1544.47 37.13 38.84 35.60 38.07 40.57 42.93 38.00 40.78 40.89 40.92 + REAL TIME * 1826.21 SEC DISK USED * 498.59 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 902.3 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1544.3 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14660955 - C 2.0928836241 -0.1651097056 0.3326150972 - C 0.7756972443 2.1092096720 -0.5917486999 - C 2.8251980918 0.9807858884 0.0326884408 - C 2.1634345602 2.1230223751 -0.4367365150 - C -3.6555406515 0.9367910053 -0.0207633436 - C 0.6919593887 -0.2058440799 0.1760491745 - C 0.0458187756 0.9591287883 -0.2854171086 - O 0.6546247572 -2.4887716492 0.9321697770 - O -1.9242072246 1.1610107430 1.6912269876 - O -1.3162344662 -1.5509749326 0.2954440226 - C 0.0469990391 -1.4956190886 0.5060731141 - C -2.2637690477 1.0483416208 0.5194610358 - O -1.3397697955 1.0182854129 -0.5412469377 - H -1.6379054319 -2.4416967613 0.5555003316 - H 2.5815697542 -1.0628333591 0.6928488681 - H 0.2391413357 2.9787330738 -0.9525253976 - H 3.9020343107 0.9845987086 0.1614905727 - H 2.7228488649 3.0212829540 -0.6768536272 - H -3.7886709574 -0.0592758810 -0.4562038665 - H -4.3744725193 1.0880204231 0.7848926647 - H -3.8194596526 1.6695947919 -0.8164445906 + KS-SCF000/6-31G ENERGY=-648.49581293 + C 2.0919258573 -0.1648580634 0.3326131770 + C 0.7759241429 2.1093457351 -0.5917210428 + C 2.8244309117 0.9807931990 0.0336932573 + C 2.1631864456 2.1230222463 -0.4355578781 + C -3.6546729666 0.9356372612 -0.0198137251 + C 0.6913918742 -0.2051818435 0.1756102155 + C 0.0457720375 0.9595239974 -0.2862107662 + O 0.6532121960 -2.4873219814 0.9321794200 + O -1.9217020973 1.1608171816 1.6889835744 + O -1.3165969686 -1.5499062088 0.2936140862 + C 0.0461293823 -1.4943801756 0.5054382782 + C -2.2625591026 1.0479753034 0.5179002335 + O -1.3392251547 1.0182903893 -0.5431289931 + H -1.6382148232 -2.4404005733 0.5538472909 + H 2.5801423258 -1.0627621243 0.6921860300 + H 0.2400797548 2.9788334444 -0.9528505474 + H 3.9009319229 0.9842451406 0.1627258270 + H 2.7226613250 3.0210747823 -0.6749606706 + H -3.7894994373 -0.0622425375 -0.4501225336 + H -4.3716766382 1.0914698091 0.7865209723 + H -3.8194609874 1.6647050179 -0.8184262054 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -10293,29 +10290,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000055180 0.000024728 0.000041143 - 2 -0.000030871 0.000014320 -0.000029537 - 3 -0.000009552 -0.000063754 -0.000067591 - 4 -0.000000292 -0.000013462 -0.000067662 - 5 -0.000029654 0.000080917 0.000012920 - 6 -0.000086708 0.000010841 -0.000033136 - 7 0.000088781 0.000109315 0.000461270 - 8 -0.000052960 0.000080516 0.000021297 - 9 0.000022124 0.000072942 0.000032276 - 10 -0.000080001 -0.000057076 0.000134511 - 11 0.000176148 -0.000121131 -0.000177083 - 12 -0.000091510 -0.000122871 -0.000054118 - 13 -0.000049579 -0.000084608 -0.000191492 - 14 -0.000001869 0.000068408 -0.000070921 - 15 0.000001707 -0.000003760 -0.000020944 - 16 0.000008285 -0.000044632 -0.000017603 - 17 -0.000004953 0.000012614 0.000041183 - 18 0.000018124 -0.000004033 0.000029340 - 19 -0.000018837 0.000044048 -0.000077352 - 20 -0.000032053 -0.000087097 -0.000005059 - 21 0.000118491 0.000083775 0.000038558 - - Nuclear force contribution to virial = -0.000010717 + 1 0.000040009 0.000033832 0.000020423 + 2 0.000053467 0.000017993 -0.000025732 + 3 0.000006203 -0.000050926 -0.000037579 + 4 -0.000036654 -0.000002679 -0.000067424 + 5 0.000082093 0.000020941 0.000061019 + 6 -0.000076294 0.000028348 -0.000009341 + 7 -0.000035178 0.000089533 0.000535023 + 8 -0.000060694 0.000080453 0.000003891 + 9 -0.000021650 0.000038959 -0.000221799 + 10 -0.000101151 0.000013350 0.000067462 + 11 0.000165667 -0.000113477 -0.000119820 + 12 -0.000063211 -0.000064628 0.000160556 + 13 0.000046903 -0.000116981 -0.000316815 + 14 0.000001534 0.000011145 -0.000043345 + 15 0.000008608 -0.000021552 -0.000048474 + 16 0.000021849 -0.000016550 -0.000034402 + 17 -0.000002842 0.000002767 0.000030709 + 18 0.000009204 0.000003396 0.000039803 + 19 -0.000019378 -0.000019870 -0.000115783 + 20 -0.000017657 -0.000013851 0.000151890 + 21 -0.000000829 0.000079796 -0.000030262 + + Nuclear force contribution to virial = -0.000049204 Reading points 1 to 16 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -10326,71 +10323,71 @@ Optimization point 16 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14659874 -648.14660955 0.00000000 - GX1 / ANGSTROM 2.09491584 2.09288362 2.09217502 0.00010428 -0.00000000 - GY1 / ANGSTROM -0.16388640 -0.16510971 -0.16523800 0.00004673 -0.00000000 - GZ1 / ANGSTROM 0.33495399 0.33261510 0.33235113 0.00007775 0.00000000 - GX2 / ANGSTROM 0.77228214 0.77569724 0.77664360 -0.00005834 0.00000000 - GY2 / ANGSTROM 2.10735666 2.10920967 2.10987446 0.00002706 0.00000000 - GZ2 / ANGSTROM -0.58967114 -0.59174870 -0.59235714 -0.00005582 0.00000000 - GX3 / ANGSTROM 2.82455624 2.82519809 2.82520412 -0.00001805 0.01282302 - GY3 / ANGSTROM 0.98303030 0.98078589 0.98054268 -0.00012048 0.02555637 - GZ3 / ANGSTROM 0.03289416 0.03268844 0.03361284 -0.00012773 0.03537872 - GX4 / ANGSTROM 2.16030789 2.16343456 2.16418483 -0.00000055 0.04461411 - GY4 / ANGSTROM 2.12353039 2.12302238 2.12324827 -0.00002544 0.04852908 - GZ4 / ANGSTROM -0.43738592 -0.43673652 -0.43572002 -0.00012786 0.05740798 - GX5 / ANGSTROM -3.65812373 -3.65554065 -3.65508531 -0.00005604 0.07009300 - GY5 / ANGSTROM 0.94578332 0.93679101 0.93454861 0.00015291 0.07663493 - GZ5 / ANGSTROM -0.02160103 -0.02076334 -0.01961580 0.00002442 0.09787515 - GX6 / ANGSTROM 0.69377041 0.69195939 0.69137663 -0.00016385 0.11242486 - GY6 / ANGSTROM -0.20745564 -0.20584408 -0.20526311 0.00002049 0.17905325 - GZ6 / ANGSTROM 0.17953468 0.17604917 0.17493503 -0.00006262 0.20052852 - GX7 / ANGSTROM 0.04503235 0.04581878 0.04598593 0.00016777 0.21737518 - GY7 / ANGSTROM 0.95675626 0.95912879 0.95989013 0.00020658 0.26124395 - GZ7 / ANGSTROM -0.27967154 -0.28541711 -0.28725961 0.00087167 0.26695888 - GX8 / ANGSTROM 0.66206440 0.65462476 0.65247614 -0.00010008 0.27180375 - GY8 / ANGSTROM -2.49166335 -2.48877165 -2.48780838 0.00015215 0.30694151 - GZ8 / ANGSTROM 0.93209883 0.93216978 0.93224140 0.00004025 0.31998684 - GX9 / ANGSTROM -1.92703829 -1.92420722 -1.92208607 0.00004181 0.33923999 - GY9 / ANGSTROM 1.14701259 1.16101074 1.16385983 0.00013784 0.35135962 - GZ9 / ANGSTROM 1.69315040 1.69122699 1.68972129 0.00006099 0.36896274 - GX10 / ANGSTROM -1.31040380 -1.31623447 -1.31752607 -0.00015118 0.42489518 - GY10 / ANGSTROM -1.55815477 -1.55097493 -1.54969312 -0.00010786 0.45392859 - GZ10 / ANGSTROM 0.29302659 0.29544402 0.29371530 0.00025419 0.51818126 - GX11 / ANGSTROM 0.05247306 0.04699904 0.04554919 0.00033287 0.57435606 - GY11 / ANGSTROM -1.49978821 -1.49561909 -1.49454117 -0.00022890 0.72854494 - GZ11 / ANGSTROM 0.50630940 0.50607311 0.50532362 -0.00033464 0.85043282 - GX12 / ANGSTROM -2.26602375 -2.26376905 -2.26278110 -0.00017293 1.06968657 - GY12 / ANGSTROM 1.04376288 1.04834162 1.04926354 -0.00023219 1.15926910 - GZ12 / ANGSTROM 0.52035442 0.51946104 0.51848942 -0.00010227 1.31352364 - GX13 / ANGSTROM -1.34070405 -1.33976980 -1.33945190 -0.00009369 1.65294089 - GY13 / ANGSTROM 1.01360476 1.01828541 1.01950626 -0.00015989 2.10448876 - GZ13 / ANGSTROM -0.53911094 -0.54124694 -0.54313767 -0.00036187 2.13329296 - GX14 / ANGSTROM -1.63097860 -1.63790543 -1.63929680 -0.00000353 2.18124233 - GY14 / ANGSTROM -2.45014688 -2.44169676 -2.44030617 0.00012927 2.36628508 - GZ14 / ANGSTROM 0.54907074 0.55550033 0.55433468 -0.00013402 3.08111355 - GX15 / ANGSTROM 2.58584905 2.58156975 2.58024447 0.00000323 3.22899431 - GY15 / ANGSTROM -1.06076356 -1.06283336 -1.06333963 -0.00000711 3.71187366 - GZ15 / ANGSTROM 0.69414483 0.69284887 0.69253744 -0.00003958 3.86971089 - GX16 / ANGSTROM 0.23365482 0.23914134 0.24078978 0.00001566 4.15145437 - GY16 / ANGSTROM 2.97439842 2.97873307 2.97988119 -0.00008434 4.49403782 - GZ16 / ANGSTROM -0.95293949 -0.95252540 -0.95311242 -0.00003326 4.80470980 - GX17 / ANGSTROM 3.90157577 3.90203431 3.90196979 -0.00000936 4.98359932 - GY17 / ANGSTROM 0.98900678 0.98459871 0.98372727 0.00002384 5.11533348 - GZ17 / ANGSTROM 0.15996864 0.16149057 0.16305280 0.00007782 5.59270244 - GX18 / ANGSTROM 2.71827746 2.72284886 2.72399817 0.00003425 5.61360238 - GY18 / ANGSTROM 3.02179562 3.02128295 3.02157913 -0.00000762 6.32858119 - GZ18 / ANGSTROM -0.68076938 -0.67685363 -0.67467294 0.00005544 6.55505899 - GX19 / ANGSTROM -3.80624977 -3.78867096 -3.78753810 -0.00003560 7.03065490 - GY19 / ANGSTROM -0.05418165 -0.05927588 -0.06316159 0.00008324 7.11864381 - GZ19 / ANGSTROM -0.44532310 -0.45620387 -0.45152295 -0.00014617 7.25602090 - GX20 / ANGSTROM -4.37680517 -4.37447252 -4.37269686 -0.00006057 7.40503594 - GY20 / ANGSTROM 1.11756283 1.08802042 1.08754242 -0.00016459 7.51056604 - GZ20 / ANGSTROM 0.78129867 0.78489266 0.78689480 -0.00000956 8.48205805 - GX21 / ANGSTROM -3.80625228 -3.81945965 -3.82195546 0.00022392 8.66523345 - GY21 / ANGSTROM 1.67111964 1.66959479 1.66456739 0.00015831 9.01365943 - GZ21 / ANGSTROM -0.82781280 -0.81644459 -0.81729120 0.00007286 11.15732271 - Convergence: 0.00000000 (line search) 0.02351288 0.00072039 (total) + E(KS-SCF000) / Hartree -648.49577591 -648.49581293 0.00000000 + GX1 / ANGSTROM 2.09210257 2.09192586 2.09185661 0.00007561 -0.00000000 + GY1 / ANGSTROM -0.16485548 -0.16485806 -0.16470101 0.00006393 0.00000000 + GZ1 / ANGSTROM 0.33271893 0.33261318 0.33272995 0.00003859 0.00000000 + GX2 / ANGSTROM 0.77543618 0.77592414 0.77599346 0.00010104 0.00000000 + GY2 / ANGSTROM 2.10886084 2.10934574 2.10980895 0.00003400 0.00000000 + GZ2 / ANGSTROM -0.59173648 -0.59172104 -0.59118647 -0.00004863 0.00000000 + GX3 / ANGSTROM 2.82427976 2.82443091 2.82447498 0.00001172 0.01284605 + GY3 / ANGSTROM 0.98088911 0.98079320 0.98094987 -0.00009624 0.02557690 + GZ3 / ANGSTROM 0.03345997 0.03369326 0.03389963 -0.00007101 0.03542379 + GX4 / ANGSTROM 2.16270628 2.16318645 2.16331994 -0.00006927 0.04469679 + GY4 / ANGSTROM 2.12293048 2.12302225 2.12323757 -0.00000506 0.04864132 + GZ4 / ANGSTROM -0.43577501 -0.43555788 -0.43529477 -0.00012741 0.05747720 + GX5 / ANGSTROM -3.65526062 -3.65467297 -3.65452201 0.00015513 0.07024469 + GY5 / ANGSTROM 0.93697167 0.93563726 0.93567954 0.00003957 0.07675998 + GZ5 / ANGSTROM -0.02049604 -0.01981373 -0.01916214 0.00011531 0.09804522 + GX6 / ANGSTROM 0.69150276 0.69139187 0.69142847 -0.00014417 0.11252986 + GY6 / ANGSTROM -0.20558990 -0.20518184 -0.20493070 0.00005357 0.17943209 + GZ6 / ANGSTROM 0.17597220 0.17561022 0.17545486 -0.00001765 0.20090580 + GX7 / ANGSTROM 0.04561309 0.04577204 0.04574788 -0.00006648 0.21785710 + GY7 / ANGSTROM 0.95894991 0.95952400 0.96004884 0.00016919 0.26144898 + GZ7 / ANGSTROM -0.28581808 -0.28621077 -0.28579621 0.00101105 0.26759547 + GX8 / ANGSTROM 0.65475824 0.65321220 0.65298153 -0.00011469 0.27240230 + GY8 / ANGSTROM -2.48767519 -2.48732198 -2.48731412 0.00015203 0.30755648 + GZ8 / ANGSTROM 0.93242300 0.93217942 0.93166219 0.00000735 0.32067104 + GX9 / ANGSTROM -1.92288588 -1.92170210 -1.92161279 -0.00004091 0.33984617 + GY9 / ANGSTROM 1.16015347 1.16081718 1.15958711 0.00007362 0.35199038 + GZ9 / ANGSTROM 1.68859252 1.68898357 1.69062048 -0.00041914 0.36966908 + GX10 / ANGSTROM -1.31583314 -1.31659697 -1.31626573 -0.00019115 0.42567268 + GY10 / ANGSTROM -1.55132345 -1.54990621 -1.55026706 0.00002523 0.45433754 + GZ10 / ANGSTROM 0.29477714 0.29361409 0.29095347 0.00012749 0.51921604 + GX11 / ANGSTROM 0.04702831 0.04612938 0.04604515 0.00031307 0.57542641 + GY11 / ANGSTROM -1.49511237 -1.49438018 -1.49433647 -0.00021444 0.73041559 + GZ11 / ANGSTROM 0.50593146 0.50543828 0.50449267 -0.00022643 0.85171475 + GX12 / ANGSTROM -2.26325228 -2.26255910 -2.26248903 -0.00011945 1.07166073 + GY12 / ANGSTROM 1.04780610 1.04797530 1.04790602 -0.00012213 1.16189611 + GZ12 / ANGSTROM 0.51742621 0.51790023 0.51921635 0.00030341 1.31576700 + GX13 / ANGSTROM -1.33938128 -1.33922515 -1.33934782 0.00008863 1.65537750 + GY13 / ANGSTROM 1.01748208 1.01829039 1.01938545 -0.00022106 2.10994230 + GZ13 / ANGSTROM -0.54306329 -0.54312899 -0.54206216 -0.00059869 2.13775153 + GX14 / ANGSTROM -1.63697539 -1.63821482 -1.63789344 0.00000290 2.18418931 + GY14 / ANGSTROM -2.44197754 -2.44040057 -2.44086613 0.00002106 2.37118450 + GZ14 / ANGSTROM 0.55485382 0.55384729 0.55103656 -0.00008191 3.08489705 + GX15 / ANGSTROM 2.58067301 2.58014233 2.57991420 0.00001627 3.23281297 + GY15 / ANGSTROM -1.06255655 -1.06276212 -1.06268793 -0.00004073 3.71544990 + GZ15 / ANGSTROM 0.69231304 0.69218603 0.69231437 -0.00009160 3.87320271 + GX16 / ANGSTROM 0.23940006 0.24007975 0.24009896 0.00004129 4.15596229 + GY16 / ANGSTROM 2.97808824 2.97883344 2.97941337 -0.00003127 4.49763054 + GZ16 / ANGSTROM -0.95314023 -0.95285055 -0.95204718 -0.00006501 4.80981722 + GX17 / ANGSTROM 3.90078528 3.90093192 3.90104223 -0.00000537 4.99504237 + GY17 / ANGSTROM 0.98468400 0.98424514 0.98410570 0.00000523 5.12448893 + GZ17 / ANGSTROM 0.16240288 0.16272583 0.16241935 0.00005803 5.59962699 + GX18 / ANGSTROM 2.72196849 2.72266132 2.72283750 0.00001739 5.61955645 + GY18 / ANGSTROM 3.02111966 3.02107478 3.02108641 0.00000642 6.33563607 + GZ18 / ANGSTROM -0.67512551 -0.67496067 -0.67538872 0.00007522 6.56249758 + GX19 / ANGSTROM -3.78995972 -3.78949944 -3.79165571 -0.00003662 7.05114541 + GY19 / ANGSTROM -0.05991229 -0.06224254 -0.06541454 -0.00003755 7.12586356 + GZ19 / ANGSTROM -0.45345461 -0.45012253 -0.44112763 -0.00021880 7.26405387 + GX20 / ANGSTROM -4.37121791 -4.37167664 -4.37344441 -0.00003337 7.41465963 + GY20 / ANGSTROM 1.09111202 1.09146981 1.09951191 -0.00002617 7.53150855 + GZ20 / ANGSTROM 0.78730300 0.78652097 0.78367391 0.00028703 8.48842836 + GX21 / ANGSTROM -3.81930781 -3.81946099 -3.81632997 -0.00000157 8.67111438 + GY21 / ANGSTROM 1.66863520 1.66470502 1.65847721 0.00015079 9.04138422 + GZ21 / ANGSTROM -0.81704493 -0.81842621 -0.82388852 -0.00005719 11.19227354 + Convergence: 0.00000000 (line search) 0.03151604 0.00081594 (total) Geometry written to block 17 of record 700 @@ -10412,62 +10409,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.953637801 -0.312254561 0.628052624 - 2 C 6.00 1.467643707 3.987084899 -1.119392771 - 3 C 6.00 5.338862058 1.852957117 0.063519053 - 4 C 6.00 4.089716624 4.012357730 -0.823391514 - 5 C 6.00 -6.907110216 1.766040922 -0.037068487 - 6 C 6.00 1.306512490 -0.387891067 0.330579295 - 7 C 6.00 0.086900808 1.813929465 -0.542841996 - 8 O 8.00 1.233001218 -4.701276499 1.761680935 - 9 O 8.00 -3.632216277 2.199376338 3.193110474 - 10 O 8.00 -2.489763450 -2.928495590 0.555041484 - 11 C 6.00 0.086075495 -2.824273507 0.954923259 - 12 C 6.00 -4.276036571 1.982820726 0.979803008 - 13 O 8.00 -2.531197260 1.926587612 -1.026381448 - 14 H 1.00 -3.097822004 -4.611510338 1.047540729 - 15 H 1.00 4.875955396 -2.009420679 1.308706095 - 16 H 1.00 0.455026746 5.631159354 -1.801121455 - 17 H 1.00 7.373654269 1.858975132 0.308125136 - 18 H 1.00 5.147610529 5.709957042 -1.274947080 - 19 H 1.00 -7.157409723 -0.119358099 -0.853254726 - 20 H 1.00 -8.263199518 2.055157322 1.487015675 - 21 H 1.00 -7.222449104 3.145576499 -1.544456532 + 1 C 6.00 3.953036107 -0.311239810 0.628768483 + 2 C 6.00 1.466415124 3.986961109 -1.117180526 + 3 C 6.00 5.337484180 1.853726610 0.064061017 + 4 C 6.00 4.088082224 4.012337524 -0.822587898 + 5 C 6.00 -6.906045747 1.768178086 -0.036211188 + 6 C 6.00 1.306610455 -0.387262892 0.331561634 + 7 C 6.00 0.086450963 1.814229379 -0.540076571 + 8 O 8.00 1.233956254 -4.700342489 1.760586389 + 9 O 8.00 -3.631321906 2.191302072 3.194809695 + 10 O 8.00 -2.487381750 -2.929580166 0.549822370 + 11 C 6.00 0.087012721 -2.823886679 0.953352987 + 12 C 6.00 -4.275484640 1.980255388 0.981176714 + 13 O 8.00 -2.531000580 1.926359321 -1.024349032 + 14 H 1.00 -3.095170043 -4.612568502 1.041308192 + 15 H 1.00 4.875331277 -2.008189154 1.308284555 + 16 H 1.00 0.453721287 5.630275295 -1.799108439 + 17 H 1.00 7.371901450 1.859690249 0.306928084 + 18 H 1.00 5.145417181 5.709025927 -1.276299710 + 19 H 1.00 -7.165190872 -0.123615561 -0.833610416 + 20 H 1.00 -8.264612189 2.077776392 1.480929075 + 21 H 1.00 -7.211818477 3.134067715 -1.556923657 Bond lengths in Bohr (Angstrom) - 1- 3 2.631669814 1- 6 2.664860911 1-15 2.048006769 2- 4 2.638848583 2- 7 2.638459075 - ( 1.392619687) ( 1.410183659) ( 1.083758506) ( 1.396418528) ( 1.396212410) + 1- 3 2.631096841 1- 6 2.664147171 1-15 2.047439267 2- 4 2.638288680 2- 7 2.637823579 + ( 1.392316483) ( 1.409805964) ( 1.083458197) ( 1.396122240) ( 1.395876119) - 2-16 2.047712851 3- 4 2.647637754 3-17 2.049450583 4-18 2.050581715 5-12 2.829058084 - ( 1.083602971) ( 1.401069557) ( 1.084522539) ( 1.085121109) ( 1.497073061) + 2-16 2.047206877 3- 4 2.647027129 3-17 2.048871301 4-18 2.050015405 5-12 2.828410625 + ( 1.083335222) ( 1.400746428) ( 1.084215997) ( 1.084821430) ( 1.496730441) - 5-19 2.069671300 5-20 2.060436609 5-21 2.067553081 6- 7 2.664269329 6-11 2.795573509 - ( 1.095222882) ( 1.090336094) ( 1.094101969) ( 1.409870608) ( 1.479353787) + 5-19 2.069271593 5-20 2.059919529 5-21 2.066813454 6- 7 2.663664876 6-11 2.794848582 + ( 1.095011366) ( 1.090062467) ( 1.093710575) ( 1.409550745) ( 1.478970172) - 7-13 2.664758854 8-11 2.342954714 9-12 2.315195638 10-11 2.608776331 10-14 1.856025149 - ( 1.410129653) ( 1.239838237) ( 1.225148766) ( 1.380504978) ( 0.982166208) + 7-13 2.664234509 8-11 2.342688977 9-12 2.315093368 10-11 2.607971427 10-14 1.855644001 + ( 1.409852182) ( 1.239697614) ( 1.225094647) ( 1.380079041) ( 0.981964514) - 12-13 2.659398891 - ( 1.407293283) + 12-13 2.658620495 + ( 1.406881373) Bond angles - 1- 3- 4 119.64030345 1- 3-17 119.96132910 1- 6- 7 117.89532696 1- 6-11 115.68739986 + 1- 3- 4 119.63960701 1- 3-17 119.96218143 1- 6- 7 117.90127068 1- 6-11 115.69177467 - 2- 4- 3 119.90483458 2- 4-18 119.72564685 2- 7- 6 120.84803499 2- 7-13 116.08332340 + 2- 4- 3 119.90651739 2- 4-18 119.72038973 2- 7- 6 120.84506720 2- 7-13 116.07358017 - 3- 1- 6 121.48464485 3- 1-15 121.06786048 3- 4-18 120.36899747 4- 2- 7 120.22282801 + 3- 1- 6 121.48150161 3- 1-15 121.07672116 3- 4-18 120.37272608 4- 2- 7 120.22139097 - 4- 2-16 121.40084260 4- 3-17 120.39826184 5-12- 9 127.54691136 5-12-13 109.71950272 + 4- 2-16 121.40122621 4- 3-17 120.39800327 5-12- 9 127.55737523 5-12-13 109.71860642 - 6- 1-15 117.44716703 6- 7-13 122.96835819 6-11- 8 124.15188789 6-11-10 115.57123504 + 6- 1-15 117.44133147 6- 7-13 122.97662325 6-11- 8 124.14837185 6-11-10 115.57320576 - 7- 2-16 118.37602702 7- 6-11 126.41389479 7-13-12 120.57205429 8-11-10 120.27266713 + 7- 2-16 118.37697818 7- 6-11 126.40335767 7-13-12 120.55573464 8-11-10 120.27398002 - 9-12-13 122.73143909 11-10-14 108.60424853 12- 5-19 108.90642873 12- 5-20 109.60124651 + 9-12-13 122.72197441 11-10-14 108.60806047 12- 5-19 108.88303436 12- 5-20 109.70622132 - 12- 5-21 110.65696275 19- 5-20 109.87262806 19- 5-21 107.56978407 20- 5-21 110.19885979 + 12- 5-21 110.65277337 19- 5-20 109.79307361 19- 5-21 107.58526846 20- 5-21 110.18204650 BASIS DATA @@ -10801,18 +10798,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.10638406 + NUCLEAR REPULSION ENERGY 778.28406619 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.903E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 - 127.926 MB (compressed) written to integral file ( 36.7%) + 127.926 MB (compressed) written to integral file ( 36.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -10820,17 +10817,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540714. AND WROTE 28880276. INTEGRALS IN 86 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 2.02 SEC - SORT2 READ 28880276. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.81 SEC, REAL TIME: 1.36 SEC + SORT1 READ 43540630. AND WROTE 28886528. INTEGRALS IN 86 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.67 SEC + SORT2 READ 28886528. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.39 SEC, REAL TIME: 2.23 SEC FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -10839,10 +10836,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99176 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98738 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -10863,51 +10860,51 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14665134 2141.182223 -0.24443 0.51663 -0.87162 0 start - 2 0.000D+00 0.336D-04 -648.14666072 2141.179796 -0.24444 0.51836 -0.87250 1 diag - 3 0.630D-04 0.406D-05 -648.14666071 2141.180752 -0.24472 0.51730 -0.87180 2 diag - 4 0.122D-04 0.587D-05 -648.14666083 2141.181459 -0.24432 0.51756 -0.87213 3 diag - 5 0.738D-05 0.132D-05 -648.14666084 2141.180269 -0.24461 0.51801 -0.87226 4 diag - 6 0.201D-05 0.707D-06 -648.14666084 2141.180630 -0.24444 0.51776 -0.87216 5 diag - 7 0.945D-06 0.184D-06 -648.14666084 2141.180607 -0.24456 0.51789 -0.87226 0 orth + 1 0.000D+00 0.000D+00 -648.49581488 2141.587910 -0.24560 0.51940 -0.87385 0 start + 2 0.000D+00 0.431D-04 -648.49583155 2141.584548 -0.24483 0.51918 -0.87361 1 diag + 3 0.759D-04 0.432D-05 -648.49583165 2141.585702 -0.24574 0.51989 -0.87401 2 diag + 4 0.116D-04 0.483D-05 -648.49583172 2141.586950 -0.24493 0.51916 -0.87363 3 diag + 5 0.569D-05 0.116D-05 -648.49583173 2141.585355 -0.24519 0.51940 -0.87375 4 diag + 6 0.169D-05 0.428D-06 -648.49583173 2141.585695 -0.24508 0.51932 -0.87368 5 diag + 7 0.587D-06 0.160D-06 -648.49583173 2141.585889 -0.24517 0.51936 -0.87379 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146660836477 - Nuclear energy 778.10638406 - One-electron energy -2427.52177217 - Two-electron energy 1070.59030344 - SCF exchange energy -82.22277433 Factor= 0.2000 - Density functional -69.32157616 B88=-82.67572266 DIRAC=-74.58414895 LYP= -3.26370565 VWN5= -6.23538079 - Virial quotient -1.00514278 - !RKS STATE 1.1 Dipole moment -0.24455632 0.51789187 -0.87226484 - Dipole moment /Debye -0.62155944 1.31626361 -2.21693088 + !RKS STATE 1.1 Energy -648.495831726799 + Nuclear energy 778.28406619 + One-electron energy -2427.89747582 + Two-electron energy 1070.79294453 + SCF exchange energy -82.22861942 Factor= 0.2000 + Density functional -69.67536663 B88=-82.68119277 DIRAC=-74.58956578 LYP= -3.26393609 VWN3= -8.07344390 + Virial quotient -1.00563897 + !RKS STATE 1.1 Dipole moment -0.24516699 0.51935746 -0.87378631 + Dipole moment /Debye -0.62311151 1.31998854 -2.22079780 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198078 -19.195295 -19.147773 -19.147218 -10.337778 -10.333469 -10.272328 -10.222195 -10.210154 -10.206147 + -19.201706 -19.198998 -19.151304 -19.150787 -10.341496 -10.337223 -10.275994 -10.225818 -10.213762 -10.209765 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204265 -10.201778 -10.195070 -1.119623 -1.110179 -1.036156 -1.026734 -0.878532 -0.788406 -0.782344 + -10.207882 -10.205393 -10.198652 -1.123349 -1.113892 -1.039735 -1.030347 -0.882194 -0.792033 -0.785981 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747761 -0.680094 -0.643550 -0.610085 -0.587924 -0.528600 -0.506442 -0.495202 -0.482753 -0.469742 + -0.751358 -0.683722 -0.647179 -0.613695 -0.591553 -0.532191 -0.510024 -0.498765 -0.486334 -0.473321 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467551 -0.456478 -0.450129 -0.446660 -0.414748 -0.405438 -0.400296 -0.389923 -0.379776 -0.365661 + -0.471102 -0.460051 -0.453706 -0.450224 -0.418201 -0.408971 -0.403858 -0.393452 -0.383319 -0.369155 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360427 -0.321735 -0.309836 -0.285039 -0.281072 -0.269981 -0.257418 -0.061100 -0.016423 + -0.363989 -0.325252 -0.313368 -0.288524 -0.284538 -0.273454 -0.260918 -0.064498 -0.019831 - HOMO 47.1 -0.257418 = -7.0047eV - LUMO 48.1 -0.061100 = -1.6626eV - LUMO-HOMO 0.196318 = 5.3421eV + HOMO 47.1 -0.260918 = -7.1000eV + LUMO 48.1 -0.064498 = -1.7551eV + LUMO-HOMO 0.196421 = 5.3449eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.64 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.66 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -10916,56 +10913,56 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 959.41 20.67 23.34 23.10 19.85 21.39 23.19 23.96 21.66 22.98 22.73 - REAL TIME * 1259.86 SEC + CPU TIMES * 1641.21 36.85 37.13 38.84 35.60 38.07 40.57 42.93 38.00 40.78 40.89 + REAL TIME * 1929.54 SEC DISK USED * 498.59 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 959.3 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1641.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14666084 - C 2.0921750168 -0.1652379972 0.3323511346 - C 0.7766436006 2.1098744591 -0.5923571421 - C 2.8252041233 0.9805426755 0.0336128352 - C 2.1641848286 2.1232482653 -0.4357200231 - C -3.6550853064 0.9345486058 -0.0196157984 - C 0.6913766328 -0.2052631120 0.1749350287 - C 0.0459859268 0.9598901316 -0.2872596122 - O 0.6524761431 -2.4878083765 0.9322414004 - O -1.9220860720 1.1638598320 1.6897212886 - O -1.3175260737 -1.5496931228 0.2937153034 - C 0.0455491900 -1.4945411720 0.5053236250 - C -2.2627810984 1.0492635377 0.5184894214 - O -1.3394519014 1.0195062552 -0.5431376701 - H -1.6392968022 -2.4403061699 0.5543346792 - H 2.5802444674 -1.0633396269 0.6925374390 - H 0.2407897836 2.9798811904 -0.9531124245 - H 3.9019697860 0.9837272717 0.1630527993 - H 2.7239981729 3.0215791310 -0.6746729376 - H -3.7875381007 -0.0631615859 -0.4515229545 - H -4.3726968581 1.0875424155 0.7868948047 - H -3.8219554588 1.6645673923 -0.8172911970 + KS-SCF000/6-31G ENERGY=-648.49583173 + C 2.0918566141 -0.1647010139 0.3327299507 + C 0.7759934627 2.1098089521 -0.5911864726 + C 2.8244749812 0.9809498739 0.0338996301 + C 2.1633199412 2.1232375724 -0.4352947678 + C -3.6545220139 0.9356795443 -0.0191621354 + C 0.6914284739 -0.2049306966 0.1754548602 + C 0.0457478792 0.9600488394 -0.2857962124 + O 0.6529815263 -2.4873141197 0.9316621915 + O -1.9216127914 1.1595871148 1.6906204775 + O -1.3162657322 -1.5502670557 0.2909534674 + C 0.0460451489 -1.4943364712 0.5044926727 + C -2.2624890289 1.0479060195 0.5192163549 + O -1.3393478230 1.0193854491 -0.5420621615 + H -1.6378934450 -2.4408661260 0.5510365625 + H 2.5799141983 -1.0626879318 0.6923143696 + H 0.2400989644 2.9794133663 -0.9520471822 + H 3.9010422342 0.9841056955 0.1624193471 + H 2.7228375030 3.0210864063 -0.6753887183 + H -3.7916557078 -0.0654145373 -0.4411276334 + H -4.3734444119 1.0995119122 0.7836739148 + H -3.8163299735 1.6584772062 -0.8238885154 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -10984,29 +10981,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000006640 0.000012299 0.000021275 - 2 0.000046001 0.000022984 -0.000015795 - 3 0.000016339 -0.000030740 -0.000042010 - 4 -0.000025469 -0.000002145 -0.000040124 - 5 0.000010635 -0.000006525 0.000066402 - 6 -0.000037343 0.000027730 -0.000014251 - 7 -0.000041136 0.000056465 0.000361207 - 8 -0.000036738 0.000042503 0.000010180 - 9 -0.000001852 0.000083978 -0.000069589 - 10 -0.000052540 0.000012635 0.000075956 - 11 0.000083360 -0.000079701 -0.000109367 - 12 -0.000022678 -0.000089369 0.000118537 - 13 0.000039909 -0.000061670 -0.000270967 - 14 0.000001845 0.000007779 -0.000040576 - 15 0.000007807 -0.000021492 -0.000027932 - 16 0.000014627 -0.000022457 -0.000033364 - 17 -0.000000375 -0.000002728 0.000027785 - 18 0.000001398 0.000005076 0.000044031 - 19 -0.000007742 0.000060232 -0.000083015 - 20 0.000040935 -0.000048670 0.000020019 - 21 -0.000043622 0.000033818 0.000001598 - - Nuclear force contribution to virial = 0.000022777 + 1 -0.000000994 0.000008482 0.000033502 + 2 0.000049947 0.000014190 -0.000040224 + 3 0.000004521 -0.000021706 -0.000012684 + 4 -0.000020795 -0.000022804 -0.000019581 + 5 0.000114005 0.000043884 0.000135987 + 6 0.000036298 0.000033886 -0.000034072 + 7 -0.000059345 0.000113748 0.000499904 + 8 0.000002046 -0.000032209 0.000036828 + 9 0.000054288 0.000077945 0.000102368 + 10 -0.000006479 0.000050628 0.000031012 + 11 0.000004933 -0.000040802 -0.000149233 + 12 0.000038287 -0.000166540 -0.000062079 + 13 0.000090228 -0.000065342 -0.000454075 + 14 -0.000003254 -0.000027370 -0.000016958 + 15 -0.000000512 -0.000021569 -0.000033933 + 16 -0.000009825 -0.000017629 -0.000028460 + 17 0.000002987 -0.000008556 0.000008035 + 18 0.000007732 0.000007845 0.000005868 + 19 -0.000100435 0.000048092 0.000003192 + 20 -0.000101617 -0.000038241 -0.000068642 + 21 -0.000102014 0.000064067 0.000063243 + + Nuclear force contribution to virial = 0.001541739 Reading points 1 to 17 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -11017,71 +11014,71 @@ Optimization point 17 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14660955 -648.14666084 0.00000000 - GX1 / ANGSTROM 2.09288362 2.09217502 2.09208316 0.00001255 -0.00000000 - GY1 / ANGSTROM -0.16510971 -0.16523800 -0.16499270 0.00002324 -0.00000000 - GZ1 / ANGSTROM 0.33261510 0.33235113 0.33254402 0.00004020 -0.00000000 - GX2 / ANGSTROM 0.77569724 0.77664360 0.77679654 0.00008693 -0.00000000 - GY2 / ANGSTROM 2.10920967 2.10987446 2.11032327 0.00004343 0.00000000 - GZ2 / ANGSTROM -0.59174870 -0.59235714 -0.59191474 -0.00002985 0.00000000 - GX3 / ANGSTROM 2.82519809 2.82520412 2.82521579 0.00003088 0.01281282 - GY3 / ANGSTROM 0.98078589 0.98054268 0.98083776 -0.00005809 0.02554591 - GZ3 / ANGSTROM 0.03268844 0.03361284 0.03419427 -0.00007939 0.03537161 - GX4 / ANGSTROM 2.16343456 2.16418483 2.16433081 -0.00004813 0.04460256 - GY4 / ANGSTROM 2.12302238 2.12324827 2.12357138 -0.00000405 0.04855502 - GZ4 / ANGSTROM -0.43673652 -0.43572002 -0.43523670 -0.00007582 0.05740012 - GX5 / ANGSTROM -3.65554065 -3.65508531 -3.65526825 0.00002010 0.07004928 - GY5 / ANGSTROM 0.93679101 0.93454861 0.93469392 -0.00001233 0.07663805 - GZ5 / ANGSTROM -0.02076334 -0.01961580 -0.01897400 0.00012548 0.09783825 - GX6 / ANGSTROM 0.69195939 0.69137663 0.69134626 -0.00007057 0.11243570 - GY6 / ANGSTROM -0.20584408 -0.20526311 -0.20497602 0.00005240 0.17905096 - GZ6 / ANGSTROM 0.17604917 0.17493503 0.17483314 -0.00002693 0.20051867 - GX7 / ANGSTROM 0.04581878 0.04598593 0.04600803 -0.00007774 0.21737221 - GY7 / ANGSTROM 0.95912879 0.95989013 0.96032882 0.00010670 0.26100019 - GZ7 / ANGSTROM -0.28541711 -0.28725961 -0.28708205 0.00068258 0.26694908 - GX8 / ANGSTROM 0.65462476 0.65247614 0.65224803 -0.00006942 0.27176636 - GY8 / ANGSTROM -2.48877165 -2.48780838 -2.48752567 0.00008032 0.30692354 - GZ8 / ANGSTROM 0.93216978 0.93224140 0.93212261 0.00001924 0.31998373 - GX9 / ANGSTROM -1.92420722 -1.92208607 -1.92163945 -0.00000350 0.33918294 - GY9 / ANGSTROM 1.16101074 1.16385983 1.16181454 0.00015869 0.35135256 - GZ9 / ANGSTROM 1.69122699 1.68972129 1.68990922 -0.00013150 0.36893733 - GX10 / ANGSTROM -1.31623447 -1.31752607 -1.31727068 -0.00009929 0.42482771 - GY10 / ANGSTROM -1.55097493 -1.54969312 -1.55021316 0.00002388 0.45375769 - GZ10 / ANGSTROM 0.29544402 0.29371530 0.29107014 0.00014354 0.51822920 - GX11 / ANGSTROM 0.04699904 0.04554919 0.04547185 0.00015753 0.57432933 - GY11 / ANGSTROM -1.49561909 -1.49454117 -1.49442634 -0.00015061 0.72841439 - GZ11 / ANGSTROM 0.50607311 0.50532362 0.50453375 -0.00020667 0.85028367 - GX12 / ANGSTROM -2.26376905 -2.26278110 -2.26268214 -0.00004286 1.06944627 - GY12 / ANGSTROM 1.04834162 1.04926354 1.04870330 -0.00016888 1.15911414 - GZ12 / ANGSTROM 0.51946104 0.51848942 0.51859384 0.00022400 1.31335736 - GX13 / ANGSTROM -1.33976980 -1.33945190 -1.33937649 0.00007542 1.65251129 - GY13 / ANGSTROM 1.01828541 1.01950626 1.02006020 -0.00011654 2.10439677 - GZ13 / ANGSTROM -0.54124694 -0.54313767 -0.54331925 -0.00051205 2.13320301 - GX14 / ANGSTROM -1.63790543 -1.63929680 -1.63884611 0.00000349 2.18114785 - GY14 / ANGSTROM -2.44169676 -2.44030617 -2.44101125 0.00001470 2.36583436 - GZ14 / ANGSTROM 0.55550033 0.55433468 0.55149122 -0.00007668 3.08112816 - GX15 / ANGSTROM 2.58156975 2.58024447 2.58007907 0.00001475 3.22900055 - GY15 / ANGSTROM -1.06283336 -1.06333963 -1.06325392 -0.00004061 3.71138860 - GZ15 / ANGSTROM 0.69284887 0.69253744 0.69243609 -0.00005278 3.86929350 - GX16 / ANGSTROM 0.23914134 0.24078978 0.24104138 0.00002764 4.15166148 - GY16 / ANGSTROM 2.97873307 2.97988119 2.98044730 -0.00004244 4.49367633 - GZ16 / ANGSTROM -0.95252540 -0.95311242 -0.95262411 -0.00006305 4.80432534 - GX17 / ANGSTROM 3.90203431 3.90196979 3.90199899 -0.00000071 4.98272758 - GY17 / ANGSTROM 0.98459871 0.98372727 0.98384164 -0.00000516 5.11555411 - GZ17 / ANGSTROM 0.16149057 0.16305280 0.16348998 0.00005251 5.59238409 - GX18 / ANGSTROM 2.72284886 2.72399817 2.72424609 0.00000264 5.61310627 - GY18 / ANGSTROM 3.02128295 3.02157913 3.02172666 0.00000959 6.32797238 - GZ18 / ANGSTROM -0.67685363 -0.67467294 -0.67463463 0.00008321 6.55474734 - GX19 / ANGSTROM -3.78867096 -3.78753810 -3.79088739 -0.00001463 7.03071361 - GY19 / ANGSTROM -0.05927588 -0.06316159 -0.06639167 0.00011382 7.11773610 - GZ19 / ANGSTROM -0.45620387 -0.45152295 -0.44240150 -0.00015688 7.25560296 - GX20 / ANGSTROM -4.37447252 -4.37269686 -4.37291729 0.00007736 7.40451847 - GY20 / ANGSTROM 1.08802042 1.08754242 1.09630766 -0.00009197 7.50796158 - GZ20 / ANGSTROM 0.78489266 0.78689480 0.78597064 0.00003783 8.48119514 - GX21 / ANGSTROM -3.81945965 -3.82195546 -3.81979819 -0.00008243 8.66376086 - GY21 / ANGSTROM 1.66959479 1.66456739 1.65881428 0.00006391 9.01255654 - GZ21 / ANGSTROM -0.81644459 -0.81729120 -0.82248193 0.00000302 11.15638597 - Convergence: 0.00000000 (line search) 0.03118552 0.00057202 (total) + E(KS-SCF000) / Hartree -648.49581293 -648.49583173 0.00000000 + GX1 / ANGSTROM 2.09192586 2.09185661 2.09126056 -0.00000188 -0.00000000 + GY1 / ANGSTROM -0.16485806 -0.16470101 -0.16481803 0.00001603 -0.00000000 + GZ1 / ANGSTROM 0.33261318 0.33272995 0.33182045 0.00006331 -0.00000000 + GX2 / ANGSTROM 0.77592414 0.77599346 0.77663420 0.00009439 -0.00000000 + GY2 / ANGSTROM 2.10934574 2.10980895 2.11138093 0.00002681 -0.00000000 + GZ2 / ANGSTROM -0.59172104 -0.59118647 -0.58984816 -0.00007601 -0.00000000 + GX3 / ANGSTROM 2.82443091 2.82447498 2.82464522 0.00000854 0.01284391 + GY3 / ANGSTROM 0.98079320 0.98094987 0.98050622 -0.00004102 0.02557871 + GZ3 / ANGSTROM 0.03369326 0.03389963 0.03324202 -0.00002397 0.03544132 + GX4 / ANGSTROM 2.16318645 2.16331994 2.16416150 -0.00003930 0.04467200 + GY4 / ANGSTROM 2.12302225 2.12323757 2.12347839 -0.00004309 0.04872054 + GZ4 / ANGSTROM -0.43555788 -0.43529477 -0.43509889 -0.00003700 0.05749078 + GX5 / ANGSTROM -3.65467297 -3.65452201 -3.65368310 0.00021544 0.07032507 + GY5 / ANGSTROM 0.93563726 0.93567954 0.93350323 0.00008293 0.07683125 + GZ5 / ANGSTROM -0.01981373 -0.01916214 -0.01854364 0.00025698 0.09849066 + GX6 / ANGSTROM 0.69139187 0.69142847 0.69091400 0.00006859 0.11250338 + GY6 / ANGSTROM -0.20518184 -0.20493070 -0.20403501 0.00006403 0.17951020 + GZ6 / ANGSTROM 0.17561022 0.17545486 0.17471352 -0.00006439 0.20125638 + GX7 / ANGSTROM 0.04577204 0.04574788 0.04572134 -0.00011215 0.22139539 + GY7 / ANGSTROM 0.95952400 0.96004884 0.96192815 0.00021495 0.26147196 + GZ7 / ANGSTROM -0.28621077 -0.28579621 -0.28515100 0.00094468 0.26759801 + GX8 / ANGSTROM 0.65321220 0.65298153 0.65110514 0.00000387 0.27240605 + GY8 / ANGSTROM -2.48732198 -2.48731412 -2.48659052 -0.00006087 0.30783973 + GZ8 / ANGSTROM 0.93217942 0.93166219 0.93059602 0.00006960 0.32113299 + GX9 / ANGSTROM -1.92170210 -1.92161279 -1.92308372 0.00010259 0.33995763 + GY9 / ANGSTROM 1.16081718 1.15958711 1.16031150 0.00014730 0.35354276 + GZ9 / ANGSTROM 1.68898357 1.69062048 1.69487079 0.00019345 0.36973898 + GX10 / ANGSTROM -1.31659697 -1.31626573 -1.31702692 -0.00001224 0.42645579 + GY10 / ANGSTROM -1.54990621 -1.55026706 -1.54935456 0.00009567 0.45652581 + GZ10 / ANGSTROM 0.29361409 0.29095347 0.28726762 0.00005860 0.52004735 + GX11 / ANGSTROM 0.04612938 0.04604515 0.04471935 0.00000932 0.57540379 + GY11 / ANGSTROM -1.49438018 -1.49433647 -1.49330337 -0.00007710 0.73102484 + GZ11 / ANGSTROM 0.50543828 0.50449267 0.50298696 -0.00028201 0.85342304 + GX12 / ANGSTROM -2.26255910 -2.26248903 -2.26290720 0.00007235 1.07329924 + GY12 / ANGSTROM 1.04797530 1.04790602 1.04903826 -0.00031471 1.16205441 + GZ12 / ANGSTROM 0.51790023 0.51921635 0.52288875 -0.00011731 1.31568172 + GX13 / ANGSTROM -1.33922515 -1.33934782 -1.33968674 0.00017051 1.65528987 + GY13 / ANGSTROM 1.01829039 1.01938545 1.02338967 -0.00012348 2.10947681 + GZ13 / ANGSTROM -0.54312899 -0.54206216 -0.53826400 -0.00085808 2.13835637 + GX14 / ANGSTROM -1.63821482 -1.63789344 -1.63896216 -0.00000615 2.18424521 + GY14 / ANGSTROM -2.44040057 -2.44086613 -2.43988847 -0.00005172 2.37123986 + GZ14 / ANGSTROM 0.55384729 0.55103656 0.54745622 -0.00003205 3.08585779 + GX15 / ANGSTROM 2.58014233 2.57991420 2.57870371 -0.00000097 3.23569570 + GY15 / ANGSTROM -1.06276212 -1.06268793 -1.06317938 -0.00004076 3.71854394 + GZ15 / ANGSTROM 0.69218603 0.69231437 0.69131493 -0.00006412 3.87647229 + GX16 / ANGSTROM 0.24007975 0.24009896 0.24108806 -0.00001857 4.15609225 + GY16 / ANGSTROM 2.97883344 2.97941337 2.98197513 -0.00003331 4.50113593 + GZ16 / ANGSTROM -0.95285055 -0.95204718 -0.94894925 -0.00005378 4.80974466 + GX17 / ANGSTROM 3.90093192 3.90104223 3.90136858 0.00000565 4.99568616 + GY17 / ANGSTROM 0.98424514 0.98410570 0.98249983 -0.00001617 5.12419753 + GZ17 / ANGSTROM 0.16272583 0.16241935 0.16050202 0.00001518 5.59980567 + GX18 / ANGSTROM 2.72266132 2.72283750 2.72420739 0.00001461 5.61965250 + GY18 / ANGSTROM 3.02107478 3.02108641 3.02072864 0.00001483 6.33553471 + GZ18 / ANGSTROM -0.67496067 -0.67538872 -0.67616742 0.00001109 6.56248563 + GX19 / ANGSTROM -3.78949944 -3.79165571 -3.79037422 -0.00018979 7.05038263 + GY19 / ANGSTROM -0.06224254 -0.06541454 -0.07312795 0.00009088 7.12557657 + GZ19 / ANGSTROM -0.45012253 -0.44112763 -0.42736963 0.00000603 7.26373541 + GX20 / ANGSTROM -4.37167664 -4.37344441 -4.37668544 -0.00019203 7.41382713 + GY20 / ANGSTROM 1.09146981 1.09951191 1.10869371 -0.00007227 7.52533169 + GZ20 / ANGSTROM 0.78652097 0.78367391 0.77798377 -0.00012971 8.48711012 + GX21 / ANGSTROM -3.81946099 -3.81632997 -3.80993955 -0.00019278 8.66886080 + GY21 / ANGSTROM 1.66470502 1.65847721 1.64554364 0.00012107 9.04037225 + GZ21 / ANGSTROM -0.81842621 -0.82388852 -0.83373109 0.00011951 11.19085160 + Convergence: 0.00000000 (line search) 0.05465836 0.00081461 (total) Geometry written to block 18 of record 700 @@ -11103,62 +11100,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.953464220 -0.311791020 0.628417121 - 2 C 6.00 1.467932712 3.987933038 -1.118556748 - 3 C 6.00 5.338884102 1.853514739 0.064617804 - 4 C 6.00 4.089992495 4.012968327 -0.822478164 - 5 C 6.00 -6.907455938 1.766315520 -0.035855669 - 6 C 6.00 1.306455094 -0.387348539 0.330386747 - 7 C 6.00 0.086942583 1.814758462 -0.542506456 - 8 O 8.00 1.232570156 -4.700742253 1.761456449 - 9 O 8.00 -3.631372281 2.195511301 3.193465605 - 10 O 8.00 -2.489280823 -2.929478316 0.550042857 - 11 C 6.00 0.085929336 -2.824056513 0.953430616 - 12 C 6.00 -4.275849572 1.981762031 0.980000334 - 13 O 8.00 -2.531054746 1.927634413 -1.026724575 - 14 H 1.00 -3.096970328 -4.612842753 1.042167370 - 15 H 1.00 4.875642835 -2.009258724 1.308514582 - 16 H 1.00 0.455502189 5.632229150 -1.800198676 - 17 H 1.00 7.373709447 1.859191262 0.308951286 - 18 H 1.00 5.148079020 5.710235829 -1.274874698 - 19 H 1.00 -7.163738955 -0.125462072 -0.836017676 - 20 H 1.00 -8.263616076 2.071721241 1.485269252 - 21 H 1.00 -7.218372453 3.134704695 -1.554265598 + 1 C 6.00 3.951909724 -0.311460946 0.627049777 + 2 C 6.00 1.467625937 3.989931710 -1.114651485 + 3 C 6.00 5.337805890 1.852888221 0.062818311 + 4 C 6.00 4.089672547 4.012792599 -0.822217747 + 5 C 6.00 -6.904460435 1.764065447 -0.035042407 + 6 C 6.00 1.305638246 -0.385570282 0.330160709 + 7 C 6.00 0.086400805 1.817780765 -0.538857298 + 8 O 8.00 1.230410390 -4.698975086 1.758571623 + 9 O 8.00 -3.634101567 2.192670965 3.202841613 + 10 O 8.00 -2.488820187 -2.927855800 0.542857130 + 11 C 6.00 0.084507324 -2.821934391 0.950507606 + 12 C 6.00 -4.276274866 1.982395006 0.988116539 + 13 O 8.00 -2.531641035 1.933926208 -1.017171549 + 14 H 1.00 -3.097189613 -4.610721004 1.034542328 + 15 H 1.00 4.873043777 -2.009117854 1.306395887 + 16 H 1.00 0.455590403 5.635116318 -1.793254186 + 17 H 1.00 7.372518151 1.856655607 0.303304868 + 18 H 1.00 5.148005897 5.708349848 -1.277771241 + 19 H 1.00 -7.162769212 -0.138191804 -0.807611552 + 20 H 1.00 -8.270736836 2.095127476 1.470176251 + 21 H 1.00 -7.199742324 3.109626812 -1.575523419 Bond lengths in Bohr (Angstrom) - 1- 3 2.631692792 1- 6 2.664805501 1-15 2.048009414 2- 4 2.638841942 2- 7 2.638494914 - ( 1.392631846) ( 1.410154337) ( 1.083759906) ( 1.396415014) ( 1.396231375) + 1- 3 2.631249255 1- 6 2.663904662 1-15 2.047446717 2- 4 2.638402648 2- 7 2.637719003 + ( 1.392397137) ( 1.409677634) ( 1.083462139) ( 1.396182550) ( 1.395820780) - 2-16 2.047769759 3- 4 2.647623331 3-17 2.049449989 4-18 2.050591792 5-12 2.829086899 - ( 1.083633086) ( 1.401061925) ( 1.084522225) ( 1.085126441) ( 1.497088309) + 2-16 2.047278668 3- 4 2.646944009 3-17 2.048878221 4-18 2.050003134 5-12 2.828759695 + ( 1.083373212) ( 1.400702443) ( 1.084219659) ( 1.084814937) ( 1.496915160) - 5-19 2.069966831 5-20 2.060646501 5-21 2.067541227 6- 7 2.664287625 6-11 2.795605935 - ( 1.095379270) ( 1.090447164) ( 1.094095696) ( 1.409880289) ( 1.479370946) + 5-19 2.069340270 5-20 2.059610760 5-21 2.066593461 6- 7 2.663923436 6-11 2.794970675 + ( 1.095047709) ( 1.089899073) ( 1.093594160) ( 1.409687569) ( 1.479034781) - 7-13 2.664792334 8-11 2.342998139 9-12 2.315268502 10-11 2.608743530 10-14 1.856122006 - ( 1.410147370) ( 1.239861216) ( 1.225187324) ( 1.380487620) ( 0.982217463) + 7-13 2.663910164 8-11 2.342934711 9-12 2.315514991 10-11 2.607568357 10-14 1.855775576 + ( 1.409680546) ( 1.239827651) ( 1.225317760) ( 1.379865746) ( 0.982034140) - 12-13 2.659733755 - ( 1.407470485) + 12-13 2.658435018 + ( 1.406783223) Bond angles - 1- 3- 4 119.63904663 1- 3-17 119.96152098 1- 6- 7 117.89645438 1- 6-11 115.68735448 + 1- 3- 4 119.63953683 1- 3-17 119.96084951 1- 6- 7 117.90467200 1- 6-11 115.69148556 - 2- 4- 3 119.90465371 2- 4-18 119.72307742 2- 7- 6 120.84504525 2- 7-13 116.08153510 + 2- 4- 3 119.90766609 2- 4-18 119.70900187 2- 7- 6 120.84161711 2- 7-13 116.07378157 - 3- 1- 6 121.48600048 3- 1-15 121.06765801 3- 4-18 120.37184218 4- 2- 7 120.22453459 + 3- 1- 6 121.48027105 3- 1-15 121.07879540 3- 4-18 120.38309777 4- 2- 7 120.22108302 - 4- 2-16 121.39883900 4- 3-17 120.39925703 5-12- 9 127.53505238 5-12-13 109.73959476 + 4- 2-16 121.40227511 4- 3-17 120.39924821 5-12- 9 127.63537558 5-12-13 109.60234761 - 6- 1-15 117.44596903 6- 7-13 122.97212307 6-11- 8 124.14886866 6-11-10 115.57782866 + 6- 1-15 117.44054482 6- 7-13 122.98635340 6-11- 8 124.14047411 6-11-10 115.58669774 - 7- 2-16 118.37630280 7- 6-11 126.41276108 7-13-12 120.54727007 8-11-10 120.26885078 + 7- 2-16 118.37631085 7- 6-11 126.40054518 7-13-12 120.68510373 8-11-10 120.26775189 - 9-12-13 122.72329156 11-10-14 108.59284465 12- 5-19 108.87894909 12- 5-20 109.62336096 + 9-12-13 122.76050274 11-10-14 108.59857286 12- 5-19 108.78167462 12- 5-20 109.85157405 - 12- 5-21 110.68237743 19- 5-20 109.83525042 19- 5-21 107.59952767 20- 5-21 110.18554996 + 12- 5-21 110.61682623 19- 5-20 109.74309275 19- 5-21 107.60170834 20- 5-21 110.20200965 BASIS DATA @@ -11492,18 +11489,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.10738687 + NUCLEAR REPULSION ENERGY 778.24483686 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.613E-02 0.740E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 - 127.926 MB (compressed) written to integral file ( 36.7%) + 127.926 MB (compressed) written to integral file ( 36.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -11511,17 +11508,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540510. AND WROTE 28880250. INTEGRALS IN 86 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 2.23 SEC - SORT2 READ 28880250. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.85 SEC, REAL TIME: 1.41 SEC + SORT1 READ 43540582. AND WROTE 28887684. INTEGRALS IN 86 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.72 SEC + SORT2 READ 28887684. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.38 SEC, REAL TIME: 2.23 SEC FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -11530,10 +11527,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 99160 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98200 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -11554,46 +11551,47 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14664524 2141.184554 -0.24507 0.51793 -0.87181 0 start - 2 0.000D+00 0.433D-04 -648.14666220 2141.181174 -0.24486 0.51750 -0.87184 1 diag - 3 0.762D-04 0.417D-05 -648.14666234 2141.184012 -0.24534 0.51844 -0.87185 2 diag - 4 0.108D-04 0.312D-05 -648.14666237 2141.183456 -0.24483 0.51757 -0.87177 3 diag - 5 0.440D-05 0.137D-05 -648.14666238 2141.182119 -0.24507 0.51778 -0.87181 4 diag - 6 0.168D-05 0.428D-06 -648.14666238 2141.182727 -0.24501 0.51780 -0.87180 5 diag - 7 0.533D-06 0.118D-06 -648.14666238 2141.182701 -0.24504 0.51777 -0.87184 0 orth + 1 0.000D+00 0.000D+00 -648.49574578 2141.499591 -0.24272 0.51491 -0.87634 0 start + 2 0.000D+00 0.739D-04 -648.49579401 2141.502893 -0.24215 0.51658 -0.87598 1 diag + 3 0.134D-03 0.837D-05 -648.49579399 2141.495121 -0.24422 0.51694 -0.87658 2 diag + 4 0.248D-04 0.135D-04 -648.49579457 2141.501370 -0.24242 0.51589 -0.87617 3 diag + 5 0.146D-04 0.173D-05 -648.49579458 2141.500970 -0.24290 0.51665 -0.87638 4 diag + 6 0.315D-05 0.119D-05 -648.49579458 2141.500879 -0.24267 0.51634 -0.87616 5 diag + 7 0.141D-05 0.238D-06 -648.49579458 2141.500816 -0.24272 0.51636 -0.87625 6 diag + 8 0.359D-06 0.127D-06 -648.49579458 2141.500996 -0.24266 0.51633 -0.87616 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146662375602 - Nuclear energy 778.10738687 - One-electron energy -2427.52404527 - Two-electron energy 1070.59135042 - SCF exchange energy -82.22245097 Factor= 0.2000 - Density functional -69.32135440 B88=-82.67545786 DIRAC=-74.58387475 LYP= -3.26369816 VWN5= -6.23536448 - Virial quotient -1.00514438 - !RKS STATE 1.1 Dipole moment -0.24504235 0.51777013 -0.87183804 - Dipole moment /Debye -0.62279474 1.31595420 -2.21584613 + !RKS STATE 1.1 Energy -648.495794580808 + Nuclear energy 778.24483686 + One-electron energy -2427.81597849 + Two-electron energy 1070.75049795 + SCF exchange energy -82.22835655 Factor= 0.2000 + Density functional -69.67515090 B88=-82.68093640 DIRAC=-74.58932868 LYP= -3.26392697 VWN3= -8.07341867 + Virial quotient -1.00564095 + !RKS STATE 1.1 Dipole moment -0.24266496 0.51633368 -0.87616160 + Dipole moment /Debye -0.61675240 1.31230335 -2.22683480 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198087 -19.195327 -19.147785 -19.147224 -10.337779 -10.333492 -10.272308 -10.222203 -10.210136 -10.206160 + -19.201847 -19.198998 -19.151431 -19.150817 -10.341555 -10.337310 -10.276057 -10.225862 -10.213788 -10.209808 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204253 -10.201783 -10.195112 -1.119624 -1.110161 -1.036145 -1.026724 -0.878524 -0.788392 -0.782322 + -10.207887 -10.205426 -10.198570 -1.123434 -1.113868 -1.039745 -1.030372 -0.882229 -0.792072 -0.786064 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747756 -0.680082 -0.643522 -0.610076 -0.587911 -0.528594 -0.506441 -0.495204 -0.482745 -0.469738 + -0.751314 -0.683786 -0.647269 -0.613750 -0.591643 -0.532215 -0.510074 -0.498656 -0.486335 -0.473401 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467558 -0.456487 -0.450126 -0.446657 -0.414681 -0.405444 -0.400321 -0.389921 -0.379780 -0.365664 + -0.471174 -0.460053 -0.453745 -0.450261 -0.418136 -0.408966 -0.403873 -0.393471 -0.383384 -0.369181 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360443 -0.321732 -0.309855 -0.285040 -0.281076 -0.269973 -0.257416 -0.061099 -0.016453 + -0.363977 -0.325298 -0.313465 -0.288570 -0.284599 -0.273491 -0.260861 -0.064540 -0.019900 - HOMO 47.1 -0.257416 = -7.0046eV - LUMO 48.1 -0.061099 = -1.6626eV - LUMO-HOMO 0.196316 = 5.3420eV + HOMO 47.1 -0.260861 = -7.0984eV + LUMO 48.1 -0.064540 = -1.7562eV + LUMO-HOMO 0.196321 = 5.3422eV ********************************************************************************************************************************** @@ -11607,57 +11605,57 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 1014.87 20.96 20.67 23.34 23.10 19.85 21.39 23.19 23.96 21.66 22.98 - REAL TIME * 1323.48 SEC + CPU TIMES * 1738.80 39.46 36.85 37.13 38.84 35.60 38.07 40.57 42.93 38.00 40.78 + REAL TIME * 2033.96 SEC DISK USED * 498.59 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1014.8 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 - 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1738.6 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14666238 - C 2.0920831618 -0.1649927020 0.3325440181 - C 0.7767965356 2.1103232745 -0.5919147381 - C 2.8252157880 0.9808377563 0.0341942693 - C 2.1643308131 2.1235713790 -0.4352366992 - C -3.6552682544 0.9346939172 -0.0189740030 - C 0.6913462603 -0.2049760186 0.1748331366 - C 0.0460080335 0.9603288178 -0.2870820524 - O 0.6522480349 -2.4875256654 0.9321226076 - O -1.9216394482 1.1618145425 1.6899092156 - O -1.3172706785 -1.5502131591 0.2910701438 - C 0.0454718462 -1.4944263439 0.5045337523 - C -2.2626821428 1.0487033007 0.5185938414 - O -1.3393764863 1.0200601984 -0.5433192452 - H -1.6388461146 -2.4410112538 0.5514912203 - H 2.5800790677 -1.0632539239 0.6924360945 - H 0.2410413770 2.9804473020 -0.9526241109 - H 3.9019989851 0.9838416428 0.1634899790 - H 2.7242460876 3.0217266590 -0.6746346347 - H -3.7908873863 -0.0663916692 -0.4424015006 - H -4.3729172915 1.0963076643 0.7859706371 - H -3.8197981882 1.6588142813 -0.8224819314 + KS-SCF000/6-31G ENERGY=-648.49579458 + C 2.0912605581 -0.1648180339 0.3318204510 + C 0.7766341972 2.1113809263 -0.5898481618 + C 2.8246452229 0.9805062173 0.0332420187 + C 2.1641615040 2.1234783877 -0.4350988926 + C -3.6536831027 0.9335032296 -0.0185436433 + C 0.6909140031 -0.2040350057 0.1747135223 + C 0.0457213368 0.9619281520 -0.2851510009 + O 0.6511051362 -2.4865905211 0.9305960235 + O -1.9230837245 1.1603115016 1.6948707854 + O -1.3170269203 -1.5493545606 0.2872676210 + C 0.0447193501 -1.4933033650 0.5029869622 + C -2.2629071986 1.0490382566 0.5228887524 + O -1.3396867372 1.0233896731 -0.5382640012 + H -1.6389621553 -2.4398884723 0.5474562219 + H 2.5787037051 -1.0631793785 0.6913149293 + H 0.2410880578 2.9819751258 -0.9489492454 + H 3.9013685786 0.9824998322 0.1605020237 + H 2.7242073924 3.0207286404 -0.6761674190 + H -3.7903742201 -0.0731279531 -0.4273696270 + H -4.3766854354 1.1086937100 0.7779837654 + H -3.8099395484 1.6455436377 -0.8337310857 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -11676,29 +11674,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000015978 0.000010219 0.000010978 - 2 0.000078147 0.000022370 -0.000023433 - 3 0.000016778 -0.000014596 -0.000004506 - 4 -0.000026354 -0.000006866 -0.000028584 - 5 0.000068797 0.000028485 0.000082251 - 6 0.000003867 0.000023557 -0.000016209 - 7 -0.000074006 0.000065223 0.000405720 - 8 -0.000027574 0.000017193 0.000009273 - 9 -0.000009240 0.000086404 -0.000021917 - 10 -0.000028156 0.000040749 0.000037591 - 11 0.000040160 -0.000052685 -0.000099810 - 12 -0.000030934 -0.000178005 0.000116739 - 13 0.000192856 -0.000037832 -0.000461414 - 14 -0.000001503 -0.000028238 -0.000020170 - 15 0.000004271 -0.000025938 -0.000035338 - 16 -0.000000613 -0.000011829 -0.000025087 - 17 0.000000674 -0.000006464 0.000017082 - 18 0.000002716 0.000003321 0.000016080 - 19 -0.000063053 -0.000016118 -0.000027426 - 20 -0.000034870 0.000002005 0.000033098 - 21 -0.000095986 0.000079046 0.000035080 - - Nuclear force contribution to virial = 0.001299258 + 1 -0.000094675 -0.000044356 0.000034370 + 2 0.000012293 -0.000042353 -0.000009153 + 3 -0.000005314 0.000050900 0.000038020 + 4 0.000038820 -0.000011668 0.000073479 + 5 0.000014740 0.000042613 0.000137794 + 6 0.000199392 0.000013640 -0.000068126 + 7 -0.000012767 0.000101051 0.000174031 + 8 0.000081442 -0.000166613 0.000053801 + 9 0.000174091 0.000162605 0.000513667 + 10 0.000175818 0.000052816 -0.000020473 + 11 -0.000272973 0.000071053 -0.000143835 + 12 -0.000030683 -0.000323315 -0.000400051 + 13 -0.000085045 0.000033606 -0.000157009 + 14 -0.000013633 -0.000073396 0.000023188 + 15 -0.000012692 -0.000014225 0.000006367 + 16 -0.000020136 0.000027241 -0.000026799 + 17 0.000010004 -0.000022026 -0.000032962 + 18 -0.000009164 -0.000007859 -0.000058750 + 19 -0.000032845 -0.000001198 0.000053318 + 20 -0.000153347 0.000006811 -0.000257289 + 21 0.000036672 0.000144673 0.000066411 + + Nuclear force contribution to virial = 0.002604296 Reading points 1 to 18 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -11709,71 +11707,71 @@ Optimization point 18 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14666084 -648.14666238 0.00000000 - GX1 / ANGSTROM 2.09217502 2.09208316 2.09184609 -0.00003019 -0.00000000 - GY1 / ANGSTROM -0.16523800 -0.16499270 -0.16495790 0.00001931 -0.00000000 - GZ1 / ANGSTROM 0.33235113 0.33254402 0.33228713 0.00002075 -0.00000000 - GX2 / ANGSTROM 0.77664360 0.77679654 0.77688534 0.00014768 0.00000000 - GY2 / ANGSTROM 2.10987446 2.11032327 2.11110694 0.00004227 0.00000000 - GZ2 / ANGSTROM -0.59235714 -0.59191474 -0.59097685 -0.00004428 0.00000000 - GX3 / ANGSTROM 2.82520412 2.82521579 2.82518544 0.00003171 0.01280549 - GY3 / ANGSTROM 0.98054268 0.98083776 0.98078954 -0.00002758 0.02554009 - GZ3 / ANGSTROM 0.03361284 0.03419427 0.03411917 -0.00000852 0.03537461 - GX4 / ANGSTROM 2.16418483 2.16433081 2.16450036 -0.00004980 0.04458959 - GY4 / ANGSTROM 2.12324827 2.12357138 2.12383478 -0.00001298 0.04855247 - GZ4 / ANGSTROM -0.43572002 -0.43523670 -0.43477585 -0.00005402 0.05739275 - GX5 / ANGSTROM -3.65508531 -3.65526825 -3.65523359 0.00013001 0.07003509 - GY5 / ANGSTROM 0.93454861 0.93469392 0.93443508 0.00005383 0.07663118 - GZ5 / ANGSTROM -0.01961580 -0.01897400 -0.01849878 0.00015543 0.09785008 - GX6 / ANGSTROM 0.69137663 0.69134626 0.69112393 0.00000731 0.11241583 - GY6 / ANGSTROM -0.20526311 -0.20497602 -0.20458131 0.00004452 0.17905358 - GZ6 / ANGSTROM 0.17493503 0.17483314 0.17459266 -0.00003063 0.20034751 - GX7 / ANGSTROM 0.04598593 0.04600803 0.04590356 -0.00013985 0.21741145 - GY7 / ANGSTROM 0.95989013 0.96032882 0.96114500 0.00012325 0.26072686 - GZ7 / ANGSTROM -0.28725961 -0.28708205 -0.28657599 0.00076670 0.26694309 - GX8 / ANGSTROM 0.65247614 0.65224803 0.65201957 -0.00005211 0.27174251 - GY8 / ANGSTROM -2.48780838 -2.48752567 -2.48712219 0.00003249 0.30686648 - GZ8 / ANGSTROM 0.93224140 0.93212261 0.93181058 0.00001752 0.31994435 - GX9 / ANGSTROM -1.92208607 -1.92163945 -1.92202327 -0.00001746 0.33911335 - GY9 / ANGSTROM 1.16385983 1.16181454 1.16102316 0.00016328 0.35116147 - GZ9 / ANGSTROM 1.68972129 1.68990922 1.69133967 -0.00004142 0.36891914 - GX10 / ANGSTROM -1.31752607 -1.31727068 -1.31712559 -0.00005321 0.42472711 - GY10 / ANGSTROM -1.54969312 -1.55021316 -1.55081414 0.00007700 0.45324546 - GZ10 / ANGSTROM 0.29371530 0.29107014 0.28832829 0.00007104 0.51814752 - GX11 / ANGSTROM 0.04554919 0.04547185 0.04527638 0.00007589 0.57431250 - GY11 / ANGSTROM -1.49454117 -1.49442634 -1.49421733 -0.00009956 0.72836245 - GZ11 / ANGSTROM 0.50532362 0.50453375 0.50364555 -0.00018861 0.85012669 - GX12 / ANGSTROM -2.26278110 -2.26268214 -2.26295011 -0.00005846 1.06910499 - GY12 / ANGSTROM 1.04926354 1.04870330 1.04895440 -0.00033638 1.15904496 - GZ12 / ANGSTROM 0.51848942 0.51859384 0.51983271 0.00022061 1.31322418 - GX13 / ANGSTROM -1.33945190 -1.33937649 -1.33956697 0.00036445 1.65211448 - GY13 / ANGSTROM 1.01950626 1.02006020 1.02159686 -0.00007149 2.10391329 - GZ13 / ANGSTROM -0.54313767 -0.54331925 -0.54204715 -0.00087195 2.13313136 - GX14 / ANGSTROM -1.63929680 -1.63884611 -1.63844137 -0.00000284 2.18101442 - GY14 / ANGSTROM -2.44030617 -2.44101125 -2.44174720 -0.00005336 2.36595664 - GZ14 / ANGSTROM 0.55433468 0.55149122 0.54875429 -0.00003812 3.08103427 - GX15 / ANGSTROM 2.58024447 2.58007907 2.57969694 0.00000807 3.22882203 - GY15 / ANGSTROM -1.06333963 -1.06325392 -1.06339775 -0.00004902 3.71079870 - GZ15 / ANGSTROM 0.69253744 0.69243609 0.69192220 -0.00006678 3.86855578 - GX16 / ANGSTROM 0.24078978 0.24104138 0.24135840 -0.00000116 4.15174062 - GY16 / ANGSTROM 2.97988119 2.98044730 2.98171931 -0.00002235 4.49141608 - GZ16 / ANGSTROM -0.95311242 -0.95262411 -0.95095413 -0.00004741 4.80396867 - GX17 / ANGSTROM 3.90196979 3.90199899 3.90206770 0.00000127 4.98258939 - GY17 / ANGSTROM 0.98372727 0.98384164 0.98327608 -0.00001222 5.11517916 - GZ17 / ANGSTROM 0.16305280 0.16348998 0.16256828 0.00003228 5.59211838 - GX18 / ANGSTROM 2.72399817 2.72424609 2.72465990 0.00000513 5.61277428 - GY18 / ANGSTROM 3.02157913 3.02172666 3.02173045 0.00000628 6.32746857 - GZ18 / ANGSTROM -0.67467294 -0.67463463 -0.67456542 0.00003039 6.55427758 - GX19 / ANGSTROM -3.78753810 -3.79088739 -3.79273635 -0.00011915 7.03004147 - GY19 / ANGSTROM -0.06316159 -0.06639167 -0.07061260 -0.00003046 7.11756847 - GZ19 / ANGSTROM -0.45152295 -0.44240150 -0.43225447 -0.00005183 7.25545107 - GX20 / ANGSTROM -4.37269686 -4.37291729 -4.37435894 -0.00006590 7.40397656 - GY20 / ANGSTROM 1.08754242 1.09630766 1.10537420 0.00000379 7.50403355 - GZ20 / ANGSTROM 0.78689480 0.78597064 0.78336486 0.00006255 8.48070841 - GX21 / ANGSTROM -3.82195546 -3.81979819 -3.81590743 -0.00018139 8.66198370 - GY21 / ANGSTROM 1.66456739 1.65881428 1.65114463 0.00014938 9.01212442 - GZ21 / ANGSTROM -0.81729120 -0.82248193 -0.82939673 0.00006629 11.15547916 - Convergence: 0.00000000 (line search) 0.03647471 0.00074223 (total) + E(KS-SCF000) / Hartree -648.49583173 -648.49579458 0.00000000 + GX1 / ANGSTROM 2.09185661 2.09126056 2.09082265 -0.00017891 -0.00000000 + GY1 / ANGSTROM -0.16470101 -0.16481803 -0.16496648 -0.00008382 -0.00000000 + GZ1 / ANGSTROM 0.33272995 0.33182045 0.33129707 0.00006495 -0.00000000 + GX2 / ANGSTROM 0.77599346 0.77663420 0.77748461 0.00002323 -0.00000000 + GY2 / ANGSTROM 2.10980895 2.11138093 2.11209771 -0.00008004 -0.00000000 + GZ2 / ANGSTROM -0.59118647 -0.58984816 -0.59007035 -0.00001730 0.00000000 + GX3 / ANGSTROM 2.82447498 2.82464522 2.82481642 -0.00001004 0.01283319 + GY3 / ANGSTROM 0.98094987 0.98050622 0.98008278 0.00009619 0.02557984 + GZ3 / ANGSTROM 0.03389963 0.03324202 0.03324565 0.00007185 0.03542363 + GX4 / ANGSTROM 2.16331994 2.16416150 2.16495866 0.00007336 0.04456942 + GY4 / ANGSTROM 2.12323757 2.12347839 2.12356312 -0.00002205 0.04872179 + GZ4 / ANGSTROM -0.43529477 -0.43509889 -0.43472706 0.00013886 0.05750322 + GX5 / ANGSTROM -3.65452201 -3.65368310 -3.65338209 0.00002786 0.07024981 + GY5 / ANGSTROM 0.93567954 0.93350323 0.93153033 0.00008053 0.07684784 + GZ5 / ANGSTROM -0.01916214 -0.01854364 -0.01835885 0.00026039 0.09830589 + GX6 / ANGSTROM 0.69142847 0.69091400 0.69043476 0.00037680 0.11247520 + GY6 / ANGSTROM -0.20493070 -0.20403501 -0.20341702 0.00002578 0.17954698 + GZ6 / ANGSTROM 0.17545486 0.17471352 0.17411489 -0.00012874 0.20104461 + GX7 / ANGSTROM 0.04574788 0.04572134 0.04599271 -0.00002413 0.22152214 + GY7 / ANGSTROM 0.96004884 0.96192815 0.96284125 0.00019096 0.26090619 + GZ7 / ANGSTROM -0.28579621 -0.28515100 -0.28600852 0.00032887 0.26759258 + GX8 / ANGSTROM 0.65298153 0.65110514 0.64938768 0.00015390 0.27235830 + GY8 / ANGSTROM -2.48731412 -2.48659052 -2.48556237 -0.00031485 0.30791669 + GZ8 / ANGSTROM 0.93166219 0.93059602 0.93077255 0.00010167 0.32112229 + GX9 / ANGSTROM -1.92161279 -1.92308372 -1.92289020 0.00032898 0.34015135 + GY9 / ANGSTROM 1.15958711 1.16031150 1.16132585 0.00030728 0.35341076 + GZ9 / ANGSTROM 1.69062048 1.69487079 1.69428712 0.00097069 0.36978306 + GX10 / ANGSTROM -1.31626573 -1.31702692 -1.31827728 0.00033225 0.42649188 + GY10 / ANGSTROM -1.55026706 -1.54935456 -1.54765350 0.00009981 0.45645021 + GZ10 / ANGSTROM 0.29095347 0.28726762 0.28705922 -0.00003869 0.52001278 + GX11 / ANGSTROM 0.04604515 0.04471935 0.04354989 -0.00051584 0.57536295 + GY11 / ANGSTROM -1.49433647 -1.49330337 -1.49215308 0.00013427 0.73105525 + GZ11 / ANGSTROM 0.50449267 0.50298696 0.50286964 -0.00027181 0.85374914 + GX12 / ANGSTROM -2.26248903 -2.26290720 -2.26263057 -0.00005798 1.07325552 + GY12 / ANGSTROM 1.04790602 1.04903826 1.04945834 -0.00061098 1.16207827 + GZ12 / ANGSTROM 0.51921635 0.52288875 0.52251839 -0.00075599 1.31564728 + GX13 / ANGSTROM -1.33934782 -1.33968674 -1.33935615 -0.00016071 1.65550386 + GY13 / ANGSTROM 1.01938545 1.02338967 1.02498778 0.00006351 2.10874699 + GZ13 / ANGSTROM -0.54206216 -0.53826400 -0.53866931 -0.00029670 2.13927266 + GX14 / ANGSTROM -1.63789344 -1.63896216 -1.64063364 -0.00002576 2.18462534 + GY14 / ANGSTROM -2.44086613 -2.43988847 -2.43791535 -0.00013870 2.37060233 + GZ14 / ANGSTROM 0.55103656 0.54745622 0.54750977 0.00004382 3.08559955 + GX15 / ANGSTROM 2.57991420 2.57870371 2.57782454 -0.00002398 3.23548451 + GY15 / ANGSTROM -1.06268793 -1.06317938 -1.06359840 -0.00002688 3.71838679 + GZ15 / ANGSTROM 0.69231437 0.69131493 0.69071675 0.00001203 3.87698355 + GX16 / ANGSTROM 0.24009896 0.24108806 0.24241412 -0.00003805 4.15647223 + GY16 / ANGSTROM 2.97941337 2.98197513 2.98307914 0.00005148 4.50099412 + GZ16 / ANGSTROM -0.95204718 -0.94894925 -0.94883853 -0.00005064 4.80936668 + GX17 / ANGSTROM 3.90104223 3.90136858 3.90151735 0.00001891 4.99598045 + GY17 / ANGSTROM 0.98410570 0.98249983 0.98147706 -0.00004162 5.12273948 + GZ17 / ANGSTROM 0.16241935 0.16050202 0.16067906 -0.00006229 5.59891904 + GX18 / ANGSTROM 2.72283750 2.72420739 2.72556704 -0.00001732 5.61957552 + GY18 / ANGSTROM 3.02108641 3.02072864 3.02069274 -0.00001485 6.33624686 + GZ18 / ANGSTROM -0.67538872 -0.67616742 -0.67492506 -0.00011102 6.56371264 + GX19 / ANGSTROM -3.79165571 -3.79037422 -3.78864712 -0.00006207 7.05075614 + GY19 / ANGSTROM -0.06541454 -0.07312795 -0.07564877 -0.00000226 7.12523506 + GZ19 / ANGSTROM -0.44112763 -0.42736963 -0.42613858 0.00010076 7.26331510 + GX20 / ANGSTROM -4.37344441 -4.37668544 -4.37515935 -0.00028978 7.41293356 + GY20 / ANGSTROM 1.09951191 1.10869371 1.10618286 0.00001287 7.51821957 + GZ20 / ANGSTROM 0.78367391 0.77798377 0.77938418 -0.00048621 8.48548530 + GX21 / ANGSTROM -3.81632997 -3.80993955 -3.81161402 0.00006930 8.66780857 + GY21 / ANGSTROM 1.65847721 1.64554364 1.64227601 0.00027339 9.03999656 + GZ21 / ANGSTROM -0.82388852 -0.83373109 -0.83419802 0.00012550 11.19084066 + Convergence: 0.00000000 (line search) 0.01646192 0.00102777 (total) Geometry written to block 19 of record 700 @@ -11795,62 +11793,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.953016211 -0.311725250 0.627931673 - 2 C 6.00 1.468100527 3.989413946 -1.116784401 - 3 C 6.00 5.338826746 1.853423618 0.064475884 - 4 C 6.00 4.090312896 4.013466085 -0.821607290 - 5 C 6.00 -6.907390428 1.765826390 -0.034957632 - 6 C 6.00 1.306034954 -0.386602649 0.329932312 - 7 C 6.00 0.086745165 1.816300816 -0.541550143 - 8 O 8.00 1.232138426 -4.699979795 1.760866798 - 9 O 8.00 -3.632097606 2.194015804 3.196168766 - 10 O 8.00 -2.489006655 -2.930614001 0.544861512 - 11 C 6.00 0.085559961 -2.823661543 0.951752165 - 12 C 6.00 -4.276355950 1.982236546 0.982341448 - 13 O 8.00 -2.531414706 1.930538282 -1.024320658 - 14 H 1.00 -3.096205462 -4.614233483 1.036995326 - 15 H 1.00 4.874920713 -2.009530525 1.307543453 - 16 H 1.00 0.456101279 5.634632892 -1.797042865 - 17 H 1.00 7.373839303 1.858122511 0.307209526 - 18 H 1.00 5.148861008 5.710242987 -1.274743907 - 19 H 1.00 -7.167232986 -0.133438476 -0.816842572 - 20 H 1.00 -8.266340389 2.088854512 1.480345039 - 21 H 1.00 -7.211019992 3.120211149 -1.567332672 + 1 C 6.00 3.951082205 -0.311741468 0.626060728 + 2 C 6.00 1.469232979 3.991286236 -1.115071364 + 3 C 6.00 5.338129415 1.852088045 0.062825167 + 4 C 6.00 4.091178947 4.012952725 -0.821515092 + 5 C 6.00 -6.903891611 1.760337200 -0.034693204 + 6 C 6.00 1.304732601 -0.384402467 0.329029455 + 7 C 6.00 0.086913628 1.819506266 -0.540477779 + 8 O 8.00 1.227164864 -4.697032157 1.758905217 + 9 O 8.00 -3.633735862 2.194587802 3.201738650 + 10 O 8.00 -2.491183018 -2.924641268 0.542463308 + 11 C 6.00 0.082297364 -2.819760661 0.950285895 + 12 C 6.00 -4.275752112 1.983188845 0.987416648 + 13 O 8.00 -2.531016319 1.936946190 -1.017937474 + 14 H 1.00 -3.100348264 -4.606992341 1.034643523 + 15 H 1.00 4.871382394 -2.009909693 1.305265500 + 16 H 1.00 0.458096299 5.637202599 -1.793044967 + 17 H 1.00 7.372799282 1.854722853 0.303639420 + 18 H 1.00 5.150575264 5.708282013 -1.275423518 + 19 H 1.00 -7.159505473 -0.142955457 -0.805285206 + 20 H 1.00 -8.267852956 2.090382663 1.472822644 + 21 H 1.00 -7.202906611 3.103451892 -1.576405792 Bond lengths in Bohr (Angstrom) - 1- 3 2.631695819 1- 6 2.664755151 1-15 2.048004598 2- 4 2.638883427 2- 7 2.638457459 - ( 1.392633449) ( 1.410127694) ( 1.083757357) ( 1.396436967) ( 1.396211554) + 1- 3 2.631215009 1- 6 2.663958224 1-15 2.047448871 2- 4 2.638417212 2- 7 2.637724931 + ( 1.392379015) ( 1.409705978) ( 1.083463279) ( 1.396190256) ( 1.395823917) - 2-16 2.047837746 3- 4 2.647586389 3-17 2.049443292 4-18 2.050587417 5-12 2.829147079 - ( 1.083669063) ( 1.401042376) ( 1.084518681) ( 1.085124126) ( 1.497120155) + 2-16 2.047214270 3- 4 2.646937726 3-17 2.048872840 4-18 2.049998735 5-12 2.828690267 + ( 1.083339134) ( 1.400699118) ( 1.084216811) ( 1.084812609) ( 1.496878421) - 5-19 2.070282408 5-20 2.060881935 5-21 2.067540145 6- 7 2.664382281 6-11 2.795617140 - ( 1.095546266) ( 1.090571750) ( 1.094095123) ( 1.409930379) ( 1.479376875) + 5-19 2.069220486 5-20 2.059593307 5-21 2.066457053 6- 7 2.663895566 6-11 2.794866187 + ( 1.094984321) ( 1.089889838) ( 1.093521976) ( 1.409672821) ( 1.478979488) - 7-13 2.664747395 8-11 2.343049049 9-12 2.315372683 10-11 2.608714644 10-14 1.856195206 - ( 1.410123589) ( 1.239888156) ( 1.225242454) ( 1.380472334) ( 0.982256198) + 7-13 2.663703645 8-11 2.342804958 9-12 2.315188180 10-11 2.607704063 10-14 1.855701698 + ( 1.409571260) ( 1.239758989) ( 1.225144820) ( 1.379937558) ( 0.981995045) - 12-13 2.659734096 - ( 1.407470666) + 12-13 2.658512089 + ( 1.406824007) Bond angles - 1- 3- 4 119.64037625 1- 3-17 119.96063601 1- 6- 7 117.89930152 1- 6-11 115.67568649 + 1- 3- 4 119.63896202 1- 3-17 119.95996162 1- 6- 7 117.90219639 1- 6-11 115.68843439 - 2- 4- 3 119.90658461 2- 4-18 119.72117875 2- 7- 6 120.84368817 2- 7-13 116.07747747 + 2- 4- 3 119.90870914 2- 4-18 119.71647753 2- 7- 6 120.84435043 2- 7-13 116.08503572 - 3- 1- 6 121.48308679 3- 1-15 121.06741275 3- 4-18 120.37190235 4- 2- 7 120.22248919 + 3- 1- 6 121.48191482 3- 1-15 121.07379920 3- 4-18 120.37456307 4- 2- 7 120.21923853 - 4- 2-16 121.39209941 4- 3-17 120.39871442 5-12- 9 127.55858429 5-12-13 109.71512241 + 4- 2-16 121.40402282 4- 3-17 120.40072104 5-12- 9 127.62086073 5-12-13 109.62248361 - 6- 1-15 117.44911058 6- 7-13 122.97873660 6-11- 8 124.14348539 6-11-10 115.58818482 + 6- 1-15 117.44395777 6- 7-13 122.97575278 6-11- 8 124.13905851 6-11-10 115.58999425 - 7- 2-16 118.38509530 7- 6-11 126.42162275 7-13-12 120.57974147 8-11-10 120.26352098 + 7- 2-16 118.37646471 7- 6-11 126.40619832 7-13-12 120.70138633 8-11-10 120.26574759 - 9-12-13 122.72443996 11-10-14 108.58258424 12- 5-19 108.82617262 12- 5-20 109.68512555 + 9-12-13 122.75501108 11-10-14 108.59895008 12- 5-19 108.77198065 12- 5-20 109.76668087 - 12- 5-21 110.66894547 19- 5-20 109.79905055 19- 5-21 107.61456148 20- 5-21 110.20845033 + 12- 5-21 110.65963510 19- 5-20 109.76554027 19- 5-21 107.58533063 20- 5-21 110.24895248 BASIS DATA @@ -12184,18 +12182,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.08133293 + NUCLEAR REPULSION ENERGY 778.29814313 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.740E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 - 127.926 MB (compressed) written to integral file ( 36.7%) + 127.926 MB (compressed) written to integral file ( 36.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -12203,17 +12201,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540558. AND WROTE 28879523. INTEGRALS IN 86 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 1.96 SEC - SORT2 READ 28879523. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.97 SEC, REAL TIME: 1.77 SEC + SORT1 READ 43540654. AND WROTE 28891940. INTEGRALS IN 86 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.88 SEC + SORT2 READ 28891940. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.31 SEC, REAL TIME: 2.18 SEC FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -12222,10 +12220,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98604 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98164 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -12246,51 +12244,51 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14664672 2141.128995 -0.24449 0.51641 -0.87250 0 start - 2 0.000D+00 0.496D-04 -648.14666891 2141.128039 -0.24416 0.51689 -0.87231 1 diag - 3 0.864D-04 0.472D-05 -648.14666909 2141.127378 -0.24463 0.51673 -0.87243 2 diag - 4 0.123D-04 0.360D-05 -648.14666913 2141.129075 -0.24407 0.51665 -0.87231 3 diag - 5 0.492D-05 0.141D-05 -648.14666914 2141.127964 -0.24438 0.51690 -0.87243 4 diag - 6 0.192D-05 0.607D-06 -648.14666914 2141.128135 -0.24426 0.51673 -0.87233 5 diag - 7 0.727D-06 0.147D-06 -648.14666914 2141.128305 -0.24432 0.51685 -0.87243 0 orth + 1 0.000D+00 0.000D+00 -648.49583552 2141.604241 -0.24175 0.51372 -0.87519 0 start + 2 0.000D+00 0.197D-04 -648.49583869 2141.606735 -0.24199 0.51498 -0.87540 1 diag + 3 0.416D-04 0.281D-05 -648.49583864 2141.603814 -0.24207 0.51384 -0.87419 2 diag + 4 0.917D-05 0.516D-05 -648.49583874 2141.604912 -0.24201 0.51427 -0.87518 3 diag + 5 0.578D-05 0.719D-06 -648.49583874 2141.605599 -0.24201 0.51460 -0.87510 4 diag + 6 0.124D-05 0.441D-06 -648.49583874 2141.605441 -0.24201 0.51444 -0.87509 5 diag + 7 0.570D-06 0.966D-07 -648.49583874 2141.605316 -0.24201 0.51449 -0.87509 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146669138739 - Nuclear energy 778.08133293 - One-electron energy -2427.47098606 - Two-electron energy 1070.56415252 - SCF exchange energy -82.22218022 Factor= 0.2000 - Density functional -69.32116852 B88=-82.67524375 DIRAC=-74.58364504 LYP= -3.26368499 VWN5= -6.23535040 - Virial quotient -1.00514581 - !RKS STATE 1.1 Dipole moment -0.24432441 0.51685369 -0.87242976 - Dipole moment /Debye -0.62097004 1.31362500 -2.21735003 + !RKS STATE 1.1 Energy -648.495838736876 + Nuclear energy 778.29814313 + One-electron energy -2427.92121445 + Two-electron energy 1070.80265799 + SCF exchange energy -82.22867666 Factor= 0.2000 + Density functional -69.67542541 B88=-82.68124659 DIRAC=-74.58964234 LYP= -3.26395133 VWN3= -8.07345208 + Virial quotient -1.00563916 + !RKS STATE 1.1 Dipole moment -0.24201036 0.51449260 -0.87508862 + Dipole moment /Debye -0.61508870 1.30762410 -2.22410774 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198124 -19.195339 -19.147808 -19.147229 -10.337791 -10.333537 -10.272344 -10.222212 -10.210156 -10.206151 + -19.201876 -19.198975 -19.151428 -19.150841 -10.341573 -10.337309 -10.276067 -10.225851 -10.213796 -10.209797 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204280 -10.201782 -10.195149 -1.119637 -1.110166 -1.036147 -1.026727 -0.878537 -0.788401 -0.782352 + -10.207891 -10.205413 -10.198561 -1.123469 -1.113905 -1.039821 -1.030422 -0.882226 -0.792076 -0.786064 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747750 -0.680090 -0.643537 -0.610090 -0.587932 -0.528592 -0.506457 -0.495173 -0.482731 -0.469763 + -0.751330 -0.683808 -0.647281 -0.613763 -0.591658 -0.532215 -0.510104 -0.498700 -0.486351 -0.473406 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467587 -0.456493 -0.450137 -0.446677 -0.414648 -0.405449 -0.400333 -0.389926 -0.379792 -0.365685 + -0.471196 -0.460054 -0.453760 -0.450262 -0.418193 -0.408984 -0.403871 -0.393489 -0.383385 -0.369208 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360456 -0.321734 -0.309900 -0.285051 -0.281095 -0.269980 -0.257406 -0.061115 -0.016490 + -0.363957 -0.325343 -0.313495 -0.288599 -0.284626 -0.273495 -0.260835 -0.064552 -0.019895 - HOMO 47.1 -0.257406 = -7.0044eV - LUMO 48.1 -0.061115 = -1.6630eV - LUMO-HOMO 0.196291 = 5.3414eV + HOMO 47.1 -0.260835 = -7.0977eV + LUMO 48.1 -0.064552 = -1.7566eV + LUMO-HOMO 0.196283 = 5.3411eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.62 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.66 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -12299,58 +12297,58 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 1070.98 21.21 20.96 20.67 23.34 23.10 19.85 21.39 23.19 23.96 21.66 - REAL TIME * 1439.85 SEC + CPU TIMES * 1834.14 37.28 39.46 36.85 37.13 38.84 35.60 38.07 40.57 42.93 38.00 + REAL TIME * 2136.86 SEC DISK USED * 498.59 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1070.9 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 - 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 - 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1834.0 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14666914 - C 2.0918460856 -0.1649578980 0.3322871303 - C 0.7768853397 2.1111069374 -0.5909768523 - C 2.8251854368 0.9807895371 0.0341191685 - C 2.1645003623 2.1238347812 -0.4347758525 - C -3.6552335881 0.9344350807 -0.0184987823 - C 0.6911239320 -0.2045813109 0.1745926598 - C 0.0459035644 0.9611449967 -0.2865759934 - O 0.6520195733 -2.4871221902 0.9318105775 - O -1.9220232742 1.1610231599 1.6913396669 - O -1.3171255947 -1.5508141377 0.2883282943 - C 0.0452763815 -1.4942173347 0.5036455542 - C -2.2629501065 1.0489544032 0.5198327056 - O -1.3395669688 1.0215968601 -0.5420471468 - H -1.6384413651 -2.4417471961 0.5487542922 - H 2.5796969370 -1.0633977546 0.6919221952 - H 0.2413584020 2.9817193073 -0.9509541277 - H 3.9020677017 0.9832760844 0.1625682794 - H 2.7246598977 3.0217304468 -0.6745654229 - H -3.7927363480 -0.0706126005 -0.4322544726 - H -4.3743589356 1.1053742009 0.7833648558 - H -3.8159074332 1.6511446272 -0.8293967292 + KS-SCF000/6-31G ENERGY=-648.49583874 + C 2.0908226536 -0.1649664800 0.3312970688 + C 0.7774846071 2.1120977105 -0.5900703523 + C 2.8248164250 0.9800827824 0.0332456463 + C 2.1649586568 2.1235631229 -0.4347270636 + C -3.6533820938 0.9315303262 -0.0183588527 + C 0.6904347564 -0.2034170249 0.1741148889 + C 0.0459927112 0.9628412474 -0.2860085228 + O 0.6493876777 -2.4855623673 0.9307725535 + O -1.9228902015 1.1613258479 1.6942871225 + O -1.3182772765 -1.5476535035 0.2870592194 + C 0.0435498892 -1.4921530766 0.5028696379 + C -2.2626305692 1.0494583378 0.5225183861 + O -1.3393561518 1.0249877789 -0.5386693114 + H -1.6406336411 -2.4379153487 0.5475097720 + H 2.5778245392 -1.0635984017 0.6907167541 + H 0.2424141208 2.9830791381 -0.9488385314 + H 3.9015173467 0.9814770628 0.1606790609 + H 2.7255670431 3.0206927440 -0.6749250577 + H -3.7886471239 -0.0756487699 -0.4261385776 + H -4.3751593518 1.1061828634 0.7793841761 + H -3.8116140173 1.6422760104 -0.8341980170 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -12369,29 +12367,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000033092 -0.000021150 0.000021873 - 2 0.000050483 -0.000011852 -0.000020515 - 3 -0.000000275 0.000004191 0.000027951 - 4 -0.000017407 -0.000003407 0.000009189 - 5 0.000157572 0.000012285 0.000119627 - 6 0.000037452 0.000022386 -0.000035860 - 7 -0.000048310 0.000083051 0.000333551 - 8 -0.000006703 -0.000007978 0.000002083 - 9 0.000035370 0.000094860 0.000046908 - 10 0.000000481 0.000026645 -0.000003822 - 11 0.000002675 -0.000017679 -0.000079716 - 12 -0.000044712 -0.000220705 0.000021063 - 13 0.000168307 0.000006218 -0.000414580 - 14 -0.000003607 -0.000052453 0.000002801 - 15 0.000007922 -0.000022436 -0.000021432 - 16 0.000000254 0.000021082 -0.000025582 - 17 0.000001089 -0.000017320 -0.000012118 - 18 0.000003298 -0.000007539 -0.000009359 - 19 -0.000056582 -0.000097942 0.000005903 - 20 -0.000138061 0.000074382 0.000044839 - 21 -0.000116154 0.000135363 -0.000012803 - - Nuclear force contribution to virial = 0.002210362 + 1 -0.000085672 -0.000036672 0.000016458 + 2 -0.000018291 -0.000020497 -0.000022498 + 3 0.000002974 0.000056776 0.000045475 + 4 0.000033557 0.000003315 0.000092173 + 5 -0.000035989 -0.000010949 0.000043271 + 6 0.000131403 -0.000002953 -0.000060325 + 7 0.000014286 0.000067737 0.000055717 + 8 0.000044540 -0.000101174 0.000022207 + 9 0.000111188 0.000158135 0.000283586 + 10 0.000119609 0.000035150 -0.000028108 + 11 -0.000213279 0.000052565 -0.000083691 + 12 0.000084078 -0.000229583 -0.000063062 + 13 -0.000010689 0.000048140 -0.000164451 + 14 -0.000006351 -0.000042323 0.000011956 + 15 -0.000006179 -0.000013124 0.000005603 + 16 -0.000004901 -0.000000500 -0.000009814 + 17 0.000009770 -0.000027805 -0.000038423 + 18 -0.000001348 -0.000017003 -0.000042793 + 19 -0.000058667 0.000080465 0.000061277 + 20 -0.000044035 -0.000001636 -0.000167844 + 21 -0.000066006 0.000001935 0.000043289 + + Nuclear force contribution to virial = 0.001530785 Reading points 1 to 19 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -12402,71 +12400,71 @@ Optimization point 19 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14666238 -648.14666914 0.00000000 - GX1 / ANGSTROM 2.09208316 2.09184609 2.09182455 -0.00006254 -0.00000000 - GY1 / ANGSTROM -0.16499270 -0.16495790 -0.16502653 -0.00003997 -0.00000000 - GZ1 / ANGSTROM 0.33254402 0.33228713 0.33176274 0.00004133 -0.00000000 - GX2 / ANGSTROM 0.77679654 0.77688534 0.77704279 0.00009540 -0.00000000 - GY2 / ANGSTROM 2.11032327 2.11110694 2.11158282 -0.00002240 0.00000000 - GZ2 / ANGSTROM -0.59191474 -0.59097685 -0.59041474 -0.00003877 0.00000000 - GX3 / ANGSTROM 2.82521579 2.82518544 2.82534353 -0.00000052 0.01279724 - GY3 / ANGSTROM 0.98083776 0.98078954 0.98057121 0.00000792 0.02554671 - GZ3 / ANGSTROM 0.03419427 0.03411917 0.03343585 0.00005282 0.03538726 - GX4 / ANGSTROM 2.16433081 2.16450036 2.16477590 -0.00003289 0.04455593 - GY4 / ANGSTROM 2.12357138 2.12383478 2.12386701 -0.00000644 0.04863123 - GZ4 / ANGSTROM -0.43523670 -0.43477585 -0.43498296 0.00001736 0.05740833 - GX5 / ANGSTROM -3.65526825 -3.65523359 -3.65483883 0.00029777 0.07011518 - GY5 / ANGSTROM 0.93469392 0.93443508 0.93354117 0.00002322 0.07670077 - GZ5 / ANGSTROM -0.01897400 -0.01849878 -0.01875904 0.00022606 0.09825724 - GX6 / ANGSTROM 0.69134626 0.69112393 0.69104007 0.00007077 0.11241436 - GY6 / ANGSTROM -0.20497602 -0.20458131 -0.20432490 0.00004230 0.17912800 - GZ6 / ANGSTROM 0.17483314 0.17459266 0.17451577 -0.00006776 0.20055786 - GX7 / ANGSTROM 0.04600803 0.04590356 0.04596076 -0.00009129 0.22081269 - GY7 / ANGSTROM 0.96032882 0.96114500 0.96168612 0.00015694 0.26067184 - GZ7 / ANGSTROM -0.28708205 -0.28657599 -0.28616941 0.00063032 0.26696044 - GX8 / ANGSTROM 0.65224803 0.65201957 0.65101574 -0.00001267 0.27175061 - GY8 / ANGSTROM -2.48752567 -2.48712219 -2.48683353 -0.00001508 0.30713374 - GZ8 / ANGSTROM 0.93212261 0.93181058 0.93185358 0.00000394 0.32036951 - GX9 / ANGSTROM -1.92163945 -1.92202327 -1.92312466 0.00006684 0.33923413 - GY9 / ANGSTROM 1.16181454 1.16102316 1.16070816 0.00017926 0.35258917 - GZ9 / ANGSTROM 1.68990922 1.69133967 1.69289968 0.00008864 0.36899988 - GX10 / ANGSTROM -1.31727068 -1.31712559 -1.31764042 0.00000091 0.42540142 - GY10 / ANGSTROM -1.55021316 -1.55081414 -1.54976020 0.00005035 0.45504513 - GZ10 / ANGSTROM 0.29107014 0.28832829 0.28784902 -0.00000722 0.51887582 - GX11 / ANGSTROM 0.04547185 0.04527638 0.04470856 0.00000505 0.57431358 - GY11 / ANGSTROM -1.49442634 -1.49421733 -1.49369429 -0.00003341 0.72903064 - GZ11 / ANGSTROM 0.50453375 0.50364555 0.50358516 -0.00015064 0.85197156 - GX12 / ANGSTROM -2.26268214 -2.26295011 -2.26325246 -0.00008449 1.07105692 - GY12 / ANGSTROM 1.04870330 1.04895440 1.04908310 -0.00041707 1.15928429 - GZ12 / ANGSTROM 0.51859384 0.51983271 0.52112934 0.00003980 1.31310371 - GX13 / ANGSTROM -1.33937649 -1.33956697 -1.33964772 0.00031805 1.65202607 - GY13 / ANGSTROM 1.02006020 1.02159686 1.02276773 0.00001175 2.10346642 - GZ13 / ANGSTROM -0.54331925 -0.54204715 -0.54035338 -0.00078344 2.13361032 - GX14 / ANGSTROM -1.63884611 -1.63844137 -1.63948225 -0.00000682 2.18111695 - GY14 / ANGSTROM -2.44101125 -2.44174720 -2.44041812 -0.00009912 2.36608308 - GZ14 / ANGSTROM 0.55149122 0.54875429 0.54850039 0.00000529 3.08159703 - GX15 / ANGSTROM 2.58007907 2.57969694 2.57952761 0.00001497 3.23078404 - GY15 / ANGSTROM -1.06325392 -1.06339775 -1.06354827 -0.00004240 3.71304368 - GZ15 / ANGSTROM 0.69243609 0.69192220 0.69134769 -0.00004050 3.87043831 - GX16 / ANGSTROM 0.24104138 0.24135840 0.24150863 0.00000048 4.15180910 - GY16 / ANGSTROM 2.98044730 2.98171931 2.98254443 0.00003984 4.49453400 - GZ16 / ANGSTROM -0.95262411 -0.95095413 -0.94949473 -0.00004834 4.80400259 - GX17 / ANGSTROM 3.90199899 3.90206770 3.90229767 0.00000206 4.98319276 - GY17 / ANGSTROM 0.98384164 0.98327608 0.98273597 -0.00003273 5.11483866 - GZ17 / ANGSTROM 0.16348998 0.16256828 0.16128549 -0.00002290 5.59251583 - GX18 / ANGSTROM 2.72424609 2.72465990 2.72509432 0.00000623 5.61288643 - GY18 / ANGSTROM 3.02172666 3.02173045 3.02158675 -0.00001425 6.32782321 - GZ18 / ANGSTROM -0.67463463 -0.67456542 -0.67506609 -0.00001769 6.55450075 - GX19 / ANGSTROM -3.79088739 -3.79273635 -3.79148512 -0.00010693 7.03003163 - GY19 / ANGSTROM -0.06639167 -0.07061260 -0.07242165 -0.00018508 7.11753920 - GZ19 / ANGSTROM -0.44240150 -0.43225447 -0.43038084 0.00001116 7.25545198 - GX20 / ANGSTROM -4.37291729 -4.37435894 -4.37499069 -0.00026090 7.40350683 - GY20 / ANGSTROM 1.09630766 1.10537420 1.10594127 0.00014056 7.50277813 - GZ20 / ANGSTROM 0.78597064 0.78336486 0.78174406 0.00008473 8.48012678 - GX21 / ANGSTROM -3.81979819 -3.81590743 -3.81349798 -0.00021950 8.66229019 - GY21 / ANGSTROM 1.65881428 1.65114463 1.64809175 0.00025580 9.01175718 - GZ21 / ANGSTROM -0.82248193 -0.82939673 -0.83176756 -0.00002419 11.15511582 - Convergence: 0.00000000 (line search) 0.01428850 0.00071942 (total) + E(KS-SCF000) / Hartree -648.49579458 -648.49583874 0.00000000 + GX1 / ANGSTROM 2.09126056 2.09082265 2.09086201 -0.00016190 -0.00000000 + GY1 / ANGSTROM -0.16481803 -0.16496648 -0.16512758 -0.00006930 -0.00000000 + GZ1 / ANGSTROM 0.33182045 0.33129707 0.33087794 0.00003110 -0.00000000 + GX2 / ANGSTROM 0.77663420 0.77748461 0.77778432 -0.00003456 0.00000000 + GY2 / ANGSTROM 2.11138093 2.11209771 2.11209489 -0.00003873 0.00000000 + GZ2 / ANGSTROM -0.58984816 -0.59007035 -0.59030327 -0.00004252 0.00000000 + GX3 / ANGSTROM 2.82464522 2.82481642 2.82497105 0.00000562 0.01284328 + GY3 / ANGSTROM 0.98050622 0.98008278 0.97976603 0.00010729 0.02558215 + GZ3 / ANGSTROM 0.03324202 0.03324565 0.03279278 0.00008594 0.03541785 + GX4 / ANGSTROM 2.16416150 2.16495866 2.16522170 0.00006341 0.04457752 + GY4 / ANGSTROM 2.12347839 2.12356312 2.12342356 0.00000626 0.04874584 + GZ4 / ANGSTROM -0.43509889 -0.43472706 -0.43494372 0.00017418 0.05751089 + GX5 / ANGSTROM -3.65368310 -3.65338209 -3.65345481 -0.00006801 0.07022842 + GY5 / ANGSTROM 0.93350323 0.93153033 0.93097489 -0.00002069 0.07687208 + GZ5 / ANGSTROM -0.01854364 -0.01835885 -0.01906114 0.00008177 0.09830007 + GX6 / ANGSTROM 0.69091400 0.69043476 0.69030504 0.00024832 0.11249024 + GY6 / ANGSTROM -0.20403501 -0.20341702 -0.20331650 -0.00000558 0.17955856 + GZ6 / ANGSTROM 0.17471352 0.17411489 0.17416109 -0.00011400 0.20110049 + GX7 / ANGSTROM 0.04572134 0.04599271 0.04615136 0.00002700 0.22151550 + GY7 / ANGSTROM 0.96192815 0.96284125 0.96282823 0.00012800 0.26092971 + GZ7 / ANGSTROM -0.28515100 -0.28600852 -0.28647681 0.00010529 0.26760063 + GX8 / ANGSTROM 0.65110514 0.64938768 0.64890665 0.00008417 0.27237156 + GY8 / ANGSTROM -2.48659052 -2.48556237 -2.48499739 -0.00019119 0.30795111 + GZ8 / ANGSTROM 0.93059602 0.93077255 0.93178468 0.00004197 0.32116056 + GX9 / ANGSTROM -1.92308372 -1.92289020 -1.92337777 0.00021011 0.34019699 + GY9 / ANGSTROM 1.16031150 1.16132585 1.16083797 0.00029883 0.35358942 + GZ9 / ANGSTROM 1.69487079 1.69428712 1.69283790 0.00053590 0.36981678 + GX10 / ANGSTROM -1.31702692 -1.31827728 -1.31894642 0.00022603 0.42662111 + GY10 / ANGSTROM -1.54935456 -1.54765350 -1.54647562 0.00006642 0.45656500 + GZ10 / ANGSTROM 0.28726762 0.28705922 0.28913605 -0.00005312 0.52020527 + GX11 / ANGSTROM 0.04471935 0.04354989 0.04325778 -0.00040304 0.57539298 + GY11 / ANGSTROM -1.49330337 -1.49215308 -1.49161994 0.00009933 0.73122210 + GZ11 / ANGSTROM 0.50298696 0.50286964 0.50388694 -0.00015815 0.85383582 + GX12 / ANGSTROM -2.26290720 -2.26263057 -2.26273725 0.00015888 1.07348904 + GY12 / ANGSTROM 1.04903826 1.04945834 1.04915921 -0.00043385 1.16220724 + GZ12 / ANGSTROM 0.52288875 0.52251839 0.52120353 -0.00011917 1.31573038 + GX13 / ANGSTROM -1.33968674 -1.33935615 -1.33905510 -0.00002020 1.65579903 + GY13 / ANGSTROM 1.02338967 1.02498778 1.02498930 0.00009097 2.10909144 + GZ13 / ANGSTROM -0.53826400 -0.53866931 -0.53954930 -0.00031077 2.13948504 + GX14 / ANGSTROM -1.63896216 -1.64063364 -1.64164836 -0.00001200 2.18474094 + GY14 / ANGSTROM -2.43988847 -2.43791535 -2.43644463 -0.00007998 2.37047807 + GZ14 / ANGSTROM 0.54745622 0.54750977 0.54988653 0.00002259 3.08554680 + GX15 / ANGSTROM 2.57870371 2.57782454 2.57784580 -0.00001168 3.23524316 + GY15 / ANGSTROM -1.06317938 -1.06359840 -1.06379656 -0.00002480 3.71831081 + GZ15 / ANGSTROM 0.69131493 0.69071675 0.69020115 0.00001059 3.87764344 + GX16 / ANGSTROM 0.24108806 0.24241412 0.24281131 -0.00000926 4.15657895 + GY16 / ANGSTROM 2.98197513 2.98307914 2.98323153 -0.00000095 4.50374461 + GZ16 / ANGSTROM -0.94894925 -0.94883853 -0.94875062 -0.00001855 4.80969054 + GX17 / ANGSTROM 3.90136858 3.90151735 3.90163510 0.00001846 4.99612494 + GY17 / ANGSTROM 0.98249983 0.98147706 0.98115901 -0.00005254 5.12307638 + GZ17 / ANGSTROM 0.16050202 0.16067906 0.16047310 -0.00007261 5.59906038 + GX18 / ANGSTROM 2.72420739 2.72556704 2.72601237 -0.00000255 5.61972037 + GY18 / ANGSTROM 3.02072864 3.02069274 3.02064025 -0.00003213 6.33674022 + GZ18 / ANGSTROM -0.67616742 -0.67492506 -0.67442357 -0.00008087 6.56417222 + GX19 / ANGSTROM -3.79037422 -3.78864712 -3.78659534 -0.00011086 7.05197718 + GY19 / ANGSTROM -0.07312795 -0.07564877 -0.07413864 0.00015206 7.12537618 + GZ19 / ANGSTROM -0.42736963 -0.42613858 -0.43244459 0.00011580 7.26345470 + GX20 / ANGSTROM -4.37668544 -4.37515935 -4.37334087 -0.00008321 7.41332061 + GY20 / ANGSTROM 1.10869371 1.10618286 1.09953280 -0.00000309 7.52246720 + GZ20 / ANGSTROM 0.77798377 0.77938418 0.78179529 -0.00031718 8.48639707 + GX21 / ANGSTROM -3.80993955 -3.81161402 -3.81442859 -0.00012473 8.67013826 + GY21 / ANGSTROM 1.64554364 1.64227601 1.64595918 0.00000366 9.04099568 + GZ21 / ANGSTROM -0.83373109 -0.83419802 -0.83056395 0.00008180 11.19284174 + Convergence: 0.00000000 (line search) 0.02394301 0.00063984 (total) Geometry written to block 20 of record 700 @@ -12488,62 +12486,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.952975515 -0.311854937 0.626940712 - 2 C 6.00 1.468398074 3.990313230 -1.115722169 - 3 C 6.00 5.339125504 1.853011044 0.063184605 - 4 C 6.00 4.090833579 4.013526982 -0.821998665 - 5 C 6.00 -6.906644449 1.764137140 -0.035449454 - 6 C 6.00 1.305876471 -0.386118094 0.329787016 - 7 C 6.00 0.086853253 1.817323388 -0.540781814 - 8 O 8.00 1.230241454 -4.699434308 1.760948056 - 9 O 8.00 -3.634178931 2.193420547 3.199116756 - 10 O 8.00 -2.489979540 -2.928622338 0.543955810 - 11 C 6.00 0.084486936 -2.822673131 0.951638034 - 12 C 6.00 -4.276927306 1.982479752 0.984791724 - 13 O 8.00 -2.531567294 1.932750900 -1.021119911 - 14 H 1.00 -3.098172449 -4.611721885 1.036515516 - 15 H 1.00 4.874600729 -2.009814963 1.306457790 - 16 H 1.00 0.456385176 5.636192145 -1.794285010 - 17 H 1.00 7.374273874 1.857101845 0.304785413 - 18 H 1.00 5.149681940 5.709971435 -1.275690026 - 19 H 1.00 -7.164868503 -0.136857083 -0.813301911 - 20 H 1.00 -8.267534238 2.089926108 1.477282176 - 21 H 1.00 -7.206466780 3.114442041 -1.571812888 + 1 C 6.00 3.951156574 -0.312045896 0.625268684 + 2 C 6.00 1.469799361 3.991280910 -1.115511519 + 3 C 6.00 5.338421615 1.851489465 0.061969378 + 4 C 6.00 4.091676026 4.012688995 -0.821924519 + 5 C 6.00 -6.904029017 1.759287577 -0.036020343 + 6 C 6.00 1.304487472 -0.384212507 0.329116763 + 7 C 6.00 0.087213438 1.819481667 -0.541362718 + 8 O 8.00 1.226255849 -4.695964504 1.760817851 + 9 O 8.00 -3.634657235 2.193665848 3.199000016 + 10 O 8.00 -2.492447518 -2.922415389 0.546387949 + 11 C 6.00 0.081745353 -2.818753173 0.952208323 + 12 C 6.00 -4.275953713 1.982623583 0.984931931 + 13 O 8.00 -2.530447407 1.936949063 -1.019600415 + 14 H 1.00 -3.102265811 -4.604213081 1.039134947 + 15 H 1.00 4.871422571 -2.010284158 1.304291147 + 16 H 1.00 0.458846883 5.637490572 -1.792878830 + 17 H 1.00 7.373021813 1.854121821 0.303250211 + 18 H 1.00 5.151416815 5.708182807 -1.274475838 + 19 H 1.00 -7.155628161 -0.140101716 -0.817201848 + 20 H 1.00 -8.264416516 2.077815856 1.477378983 + 21 H 1.00 -7.208225375 3.110412077 -1.569538394 Bond lengths in Bohr (Angstrom) - 1- 3 2.631706188 1- 6 2.664760530 1-15 2.047975767 2- 4 2.638935459 2- 7 2.638391055 - ( 1.392638935) ( 1.410130540) ( 1.083742101) ( 1.396464501) ( 1.396176415) + 1- 3 2.631101606 1- 6 2.664164281 1-15 2.047431123 2- 4 2.638349650 2- 7 2.637783659 + ( 1.392319004) ( 1.409815018) ( 1.083453887) ( 1.396154504) ( 1.395854995) - 2-16 2.047812256 3- 4 2.647567048 3-17 2.049442991 4-18 2.050590033 5-12 2.829130221 - ( 1.083655574) ( 1.401032141) ( 1.084518522) ( 1.085125510) ( 1.497111234) + 2-16 2.047158430 3- 4 2.646965507 3-17 2.048858544 4-18 2.050012806 5-12 2.828250753 + ( 1.083309585) ( 1.400713819) ( 1.084209246) ( 1.084820055) ( 1.496645840) - 5-19 2.070148097 5-20 2.060707756 5-21 2.067275830 6- 7 2.664406511 6-11 2.795584293 - ( 1.095475192) ( 1.090479579) ( 1.093955254) ( 1.409943201) ( 1.479359494) + 5-19 2.069112457 5-20 2.059731034 5-21 2.066337449 6- 7 2.663786517 6-11 2.794696699 + ( 1.094927155) ( 1.089962720) ( 1.093458684) ( 1.409615115) ( 1.478889799) - 7-13 2.664615237 8-11 2.343068212 9-12 2.315352423 10-11 2.608698462 10-14 1.856162106 - ( 1.410053654) ( 1.239898297) ( 1.225231733) ( 1.380463771) ( 0.982238683) + 7-13 2.663579955 8-11 2.342578926 9-12 2.314713264 10-11 2.608046198 10-14 1.855564989 + ( 1.409505807) ( 1.239639378) ( 1.224893505) ( 1.380118608) ( 0.981922702) - 12-13 2.659405200 - ( 1.407296621) + 12-13 2.658388300 + ( 1.406758501) Bond angles - 1- 3- 4 119.64102092 1- 3-17 119.96206831 1- 6- 7 117.89661474 1- 6-11 115.68915592 + 1- 3- 4 119.63913872 1- 3-17 119.96237998 1- 6- 7 117.89721129 1- 6-11 115.68748388 - 2- 4- 3 119.90564794 2- 4-18 119.72157780 2- 7- 6 120.84664350 2- 7-13 116.07798320 + 2- 4- 3 119.90753904 2- 4-18 119.72660096 2- 7- 6 120.84666805 2- 7-13 116.08598215 - 3- 1- 6 121.48381775 3- 1-15 121.06875097 3- 4-18 120.37245346 4- 2- 7 120.22174535 + 3- 1- 6 121.48459590 3- 1-15 121.06862749 3- 4-18 120.36551966 4- 2- 7 120.22082939 - 4- 2-16 121.39356854 4- 3-17 120.39661783 5-12- 9 127.58602510 5-12-13 109.66920961 + 4- 2-16 121.40225388 4- 3-17 120.39822177 5-12- 9 127.58449984 5-12-13 109.66850647 - 6- 1-15 117.44707726 6- 7-13 122.97778776 6-11- 8 124.14614275 6-11-10 115.58196115 + 6- 1-15 117.44649237 6- 7-13 122.97344289 6-11- 8 124.14391365 6-11-10 115.58028557 - 7- 2-16 118.38440209 7- 6-11 126.41093811 7-13-12 120.64787112 8-11-10 120.26692332 + 7- 2-16 118.37667032 7- 6-11 126.41211576 7-13-12 120.70751315 8-11-10 120.27074581 - 9-12-13 122.74307500 11-10-14 108.58543296 12- 5-19 108.80311994 12- 5-20 109.68957799 + 9-12-13 122.74543201 11-10-14 108.60737759 12- 5-19 108.76984082 12- 5-20 109.65014127 - 12- 5-21 110.63455776 19- 5-20 109.79349935 19- 5-21 107.60595773 20- 5-21 110.27422249 + 12- 5-21 110.67480010 19- 5-20 109.81912002 19- 5-21 107.58653370 20- 5-21 110.30052092 BASIS DATA @@ -12877,18 +12875,18 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.09269630 + NUCLEAR REPULSION ENERGY 778.35052781 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 - 127.926 MB (compressed) written to integral file ( 36.7%) + 127.926 MB (compressed) written to integral file ( 36.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 @@ -12896,17 +12894,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540558. AND WROTE 28880902. INTEGRALS IN 86 RECORDS. CPU TIME: 0.71 SEC, REAL TIME: 1.62 SEC - SORT2 READ 28880902. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.89 SEC, REAL TIME: 1.43 SEC + SORT1 READ 43540810. AND WROTE 28893548. INTEGRALS IN 86 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.84 SEC + SORT2 READ 28893548. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.28 SEC, REAL TIME: 2.14 SEC FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -12915,10 +12913,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98286 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98428 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -12939,51 +12937,51 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14663929 2141.146686 -0.24254 0.51584 -0.87377 0 start - 2 0.000D+00 0.204D-04 -648.14664284 2141.151523 -0.24275 0.51628 -0.87314 1 diag - 3 0.428D-04 0.261D-05 -648.14664282 2141.145911 -0.24350 0.51691 -0.87413 2 diag - 4 0.826D-05 0.444D-05 -648.14664289 2141.148928 -0.24273 0.51624 -0.87344 3 diag - 5 0.506D-05 0.839D-06 -648.14664289 2141.149388 -0.24294 0.51640 -0.87353 4 diag - 6 0.117D-05 0.358D-06 -648.14664289 2141.149390 -0.24287 0.51639 -0.87348 5 diag - 7 0.422D-06 0.939D-07 -648.14664289 2141.149070 -0.24293 0.51639 -0.87354 0 orth + 1 0.000D+00 0.000D+00 -648.49582188 2141.708792 -0.24125 0.51459 -0.87450 0 start + 2 0.000D+00 0.314D-04 -648.49583058 2141.714302 -0.24188 0.51490 -0.87404 1 diag + 3 0.559D-04 0.359D-05 -648.49583058 2141.709970 -0.24176 0.51421 -0.87490 2 diag + 4 0.992D-05 0.565D-05 -648.49583068 2141.710738 -0.24188 0.51478 -0.87421 3 diag + 5 0.593D-05 0.859D-06 -648.49583068 2141.712130 -0.24180 0.51470 -0.87431 4 diag + 6 0.118D-05 0.310D-06 -648.49583068 2141.712040 -0.24185 0.51472 -0.87430 5 diag + 7 0.396D-06 0.115D-06 -648.49583068 2141.711677 -0.24182 0.51470 -0.87430 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146642888842 - Nuclear energy 778.09269630 - One-electron energy -2427.49252168 - Two-electron energy 1070.57453485 - SCF exchange energy -82.22247260 Factor= 0.2000 - Density functional -69.32135237 B88=-82.67544781 DIRAC=-74.58387898 LYP= -3.26370550 VWN5= -6.23535882 - Virial quotient -1.00514450 - !RKS STATE 1.1 Dipole moment -0.24293006 0.51638513 -0.87354212 - Dipole moment /Debye -0.61742617 1.31243412 -2.22017717 + !RKS STATE 1.1 Energy -648.495830680347 + Nuclear energy 778.35052781 + One-electron energy -2428.02634690 + Two-electron energy 1070.85583863 + SCF exchange energy -82.22928435 Factor= 0.2000 + Density functional -69.67585022 B88=-82.68172893 DIRAC=-74.59017342 LYP= -3.26398729 VWN3= -8.07348323 + Virial quotient -1.00563571 + !RKS STATE 1.1 Dipole moment -0.24182138 0.51470440 -0.87429604 + Dipole moment /Debye -0.61460839 1.30816241 -2.22209333 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198149 -19.195323 -19.147810 -19.147258 -10.337808 -10.333534 -10.272367 -10.222227 -10.210157 -10.206175 + -19.201828 -19.198934 -19.151358 -19.150858 -10.341562 -10.337232 -10.276059 -10.225833 -10.213779 -10.209802 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204266 -10.201789 -10.195088 -1.119661 -1.110172 -1.036171 -1.026750 -0.878554 -0.788428 -0.782396 + -10.207868 -10.205394 -10.198523 -1.123450 -1.113941 -1.039881 -1.030458 -0.882214 -0.792076 -0.786057 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747750 -0.680122 -0.643585 -0.610109 -0.587959 -0.528600 -0.506475 -0.495136 -0.482744 -0.469785 + -0.751360 -0.683808 -0.647273 -0.613754 -0.591636 -0.532198 -0.510109 -0.498726 -0.486365 -0.473368 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467607 -0.456486 -0.450147 -0.446688 -0.414702 -0.405441 -0.400326 -0.389930 -0.379809 -0.365684 + -0.471183 -0.460063 -0.453753 -0.450243 -0.418266 -0.408981 -0.403863 -0.393485 -0.383360 -0.369202 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360435 -0.321757 -0.309923 -0.285072 -0.281110 -0.269992 -0.257381 -0.061130 -0.016498 + -0.363931 -0.325365 -0.313479 -0.288606 -0.284610 -0.273485 -0.260817 -0.064546 -0.019855 - HOMO 47.1 -0.257381 = -7.0037eV - LUMO 48.1 -0.061130 = -1.6634eV - LUMO-HOMO 0.196251 = 5.3403eV + HOMO 47.1 -0.260817 = -7.0972eV + LUMO 48.1 -0.064546 = -1.7564eV + LUMO-HOMO 0.196271 = 5.3408eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.61 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.68 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -12992,59 +12990,59 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 1131.09 20.43 21.21 20.96 20.67 23.34 23.10 19.85 21.39 23.19 23.96 - REAL TIME * 1505.55 SEC + CPU TIMES * 1932.57 37.03 37.28 39.46 36.85 37.13 38.84 35.60 38.07 40.57 42.93 + REAL TIME * 2241.87 SEC DISK USED * 498.59 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1131.0 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 - 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 - 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 - 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1932.4 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14664289 - C 2.0918245502 -0.1650265254 0.3317627362 - C 0.7770427943 2.1115828183 -0.5904147436 - C 2.8253435328 0.9805712124 0.0334358530 - C 2.1647758959 2.1238670067 -0.4349829594 - C -3.6548388328 0.9335411680 -0.0187590431 - C 0.6910400664 -0.2043248951 0.1745157728 - C 0.0459607619 0.9616861183 -0.2861694110 - O 0.6510157390 -2.4868335312 0.9318535776 - O -1.9231246636 1.1607081631 1.6928996765 - O -1.3176404234 -1.5497601952 0.2878490172 - C 0.0447085609 -1.4936942896 0.5035851586 - C -2.2632524551 1.0490831020 0.5211293362 - O -1.3396477153 1.0227677271 -0.5403533845 - H -1.6394822496 -2.4404181160 0.5485003877 - H 2.5795276090 -1.0635482727 0.6913476869 - H 0.2415086339 2.9825444287 -0.9494947339 - H 3.9022976672 0.9827359710 0.1612854940 - H 2.7250943161 3.0215867474 -0.6750660874 - H -3.7914851172 -0.0724216495 -0.4303808355 - H -4.3749906932 1.1059412650 0.7817440589 - H -3.8134979774 1.6480917466 -0.8317675571 + KS-SCF000/6-31G ENERGY=-648.49583068 + C 2.0908620082 -0.1651275766 0.3308779370 + C 0.7777843238 2.1120948921 -0.5903032722 + C 2.8249710507 0.9797660274 0.0327927824 + C 2.1652216995 2.1234235630 -0.4349437231 + C -3.6534548063 0.9309748896 -0.0190611445 + C 0.6903050397 -0.2033165019 0.1741610900 + C 0.0461513635 0.9628282302 -0.2864768120 + O 0.6489066475 -2.4849973898 0.9317846758 + O -1.9233777713 1.1608379710 1.6928379003 + O -1.3189464211 -1.5464756193 0.2891360501 + C 0.0432577780 -1.4916199368 0.5038869430 + C -2.2627372517 1.0491592143 0.5212035304 + O -1.3390550961 1.0249892993 -0.5395493017 + H -1.6416483632 -2.4364446277 0.5498865309 + H 2.5778458002 -1.0637965601 0.6902011488 + H 0.2428113130 2.9832315266 -0.9487506154 + H 3.9016351046 0.9811590104 0.1604731000 + H 2.7260123726 3.0206402463 -0.6744235667 + H -3.7865953391 -0.0741386353 -0.4324445931 + H -4.3733408662 1.0995327953 0.7817952869 + H -3.8144285860 1.6459591819 -0.8305639467 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -13063,29 +13061,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000014702 -0.000008021 0.000012608 - 2 0.000018671 -0.000050750 0.000002359 - 3 -0.000008474 0.000014229 0.000042518 - 4 0.000015495 0.000004768 0.000028439 - 5 0.000014466 0.000089971 0.000029509 - 6 0.000044096 -0.000002990 -0.000033406 - 7 0.000006641 0.000070828 0.000197941 - 8 0.000000916 -0.000036438 0.000008476 - 9 0.000036314 0.000086908 0.000053090 - 10 0.000033805 0.000023813 -0.000009406 - 11 -0.000041148 0.000006437 -0.000074535 - 12 -0.000165179 -0.000244118 -0.000030703 - 13 0.000127049 -0.000028042 -0.000313083 - 14 -0.000005172 -0.000034394 0.000005011 - 15 -0.000006373 -0.000007870 -0.000011278 - 16 -0.000000137 0.000051542 -0.000008343 - 17 0.000001837 -0.000014715 -0.000021944 - 18 0.000003010 -0.000012149 -0.000028282 - 19 -0.000045501 -0.000063394 0.000038946 - 20 -0.000060243 0.000026955 0.000042571 - 21 0.000044629 0.000127431 0.000069512 - - Nuclear force contribution to virial = 0.001548850 + 1 -0.000015065 -0.000009689 -0.000008103 + 2 -0.000018704 -0.000006494 -0.000008190 + 3 0.000000457 0.000024929 0.000041164 + 4 0.000010577 -0.000002089 0.000048132 + 5 -0.000075450 0.000066648 -0.000043176 + 6 -0.000004602 -0.000014079 -0.000023869 + 7 0.000026309 0.000023335 0.000020653 + 8 -0.000007223 0.000015988 -0.000019893 + 9 -0.000032982 0.000084267 -0.000118262 + 10 0.000001017 0.000012693 0.000005499 + 11 -0.000029493 -0.000022664 -0.000018077 + 12 0.000000432 -0.000162905 0.000184283 + 13 0.000041748 0.000025062 -0.000074905 + 14 0.000001008 0.000008484 -0.000017968 + 15 0.000000483 -0.000005296 -0.000009960 + 16 0.000008274 -0.000008248 0.000011317 + 17 0.000001988 -0.000016938 -0.000020463 + 18 0.000016450 -0.000014606 -0.000017366 + 19 0.000014403 0.000095224 0.000022835 + 20 0.000074579 -0.000036053 -0.000012271 + 21 -0.000014206 -0.000057569 0.000058620 + + Nuclear force contribution to virial = -0.000839915 Reading points 1 to 20 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -13096,71 +13094,71 @@ Optimization point 20 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14666914 -648.14664289 0.00000000 - GX1 / ANGSTROM 2.09184609 2.09182455 2.09126904 -0.00002778 -0.00000000 - GY1 / ANGSTROM -0.16495790 -0.16502653 -0.16574799 -0.00001516 -0.00000000 - GZ1 / ANGSTROM 0.33228713 0.33176274 0.32881598 0.00002382 -0.00000000 - GX2 / ANGSTROM 0.77688534 0.77704279 0.77825296 0.00003528 -0.00000000 - GY2 / ANGSTROM 2.11110694 2.11158282 2.11400111 -0.00009590 0.00000000 - GZ2 / ANGSTROM -0.59097685 -0.59041474 -0.58833989 0.00000446 0.00000000 - GX3 / ANGSTROM 2.82518544 2.82534353 2.82600728 -0.00001601 0.01281154 - GY3 / ANGSTROM 0.98078954 0.98057121 0.97905389 0.00002689 0.02555352 - GZ3 / ANGSTROM 0.03411917 0.03343585 0.03036344 0.00008035 0.03538215 - GX4 / ANGSTROM 2.16450036 2.16477590 2.16642521 0.00002928 0.04454270 - GY4 / ANGSTROM 2.12383478 2.12386701 2.12386419 0.00000901 0.04863845 - GZ4 / ANGSTROM -0.43477585 -0.43498296 -0.43563628 0.00005374 0.05741817 - GX5 / ANGSTROM -3.65523359 -3.65483883 -3.65256412 0.00002734 0.07011740 - GY5 / ANGSTROM 0.93443508 0.93354117 0.92841927 0.00017002 0.07672191 - GZ5 / ANGSTROM -0.01849878 -0.01875904 -0.01966592 0.00005576 0.09821818 - GX6 / ANGSTROM 0.69112393 0.69104007 0.69018490 0.00008333 0.11238024 - GY6 / ANGSTROM -0.20458131 -0.20432490 -0.20293037 -0.00000565 0.17914612 - GZ6 / ANGSTROM 0.17459266 0.17451577 0.17357651 -0.00006313 0.20058436 - GX7 / ANGSTROM 0.04590356 0.04596076 0.04624931 0.00001255 0.22088295 - GY7 / ANGSTROM 0.96114500 0.96168612 0.96465428 0.00013384 0.26059255 - GZ7 / ANGSTROM -0.28657599 -0.28616941 -0.28504748 0.00037406 0.26695894 - GX8 / ANGSTROM 0.65201957 0.65101574 0.64607850 0.00000173 0.27175281 - GY8 / ANGSTROM -2.48712219 -2.48683353 -2.48506684 -0.00006886 0.30719661 - GZ8 / ANGSTROM 0.93181058 0.93185358 0.93187168 0.00001602 0.32039919 - GX9 / ANGSTROM -1.92202327 -1.92312466 -1.92777580 0.00006862 0.33936221 - GY9 / ANGSTROM 1.16102316 1.16070816 1.16257618 0.00016423 0.35272162 - GZ9 / ANGSTROM 1.69133967 1.69289968 1.70016291 0.00010032 0.36900197 - GX10 / ANGSTROM -1.31712559 -1.31764042 -1.32059990 0.00006388 0.42556440 - GY10 / ANGSTROM -1.55081414 -1.54976020 -1.54466082 0.00004500 0.45533880 - GZ10 / ANGSTROM 0.28832829 0.28784902 0.28605697 -0.00001778 0.51901914 - GX11 / ANGSTROM 0.04527638 0.04470856 0.04162690 -0.00007776 0.57432011 - GY11 / ANGSTROM -1.49421733 -1.49369429 -1.49092832 0.00001216 0.72919746 - GZ11 / ANGSTROM 0.50364555 0.50358516 0.50322750 -0.00014085 0.85226527 - GX12 / ANGSTROM -2.26295011 -2.26325246 -2.26424711 -0.00031214 1.07144129 - GY12 / ANGSTROM 1.04895440 1.04908310 1.05140062 -0.00046132 1.15942398 - GZ12 / ANGSTROM 0.51983271 0.52112934 0.52736881 -0.00005802 1.31316131 - GX13 / ANGSTROM -1.33956697 -1.33964772 -1.33997667 0.00024009 1.65260409 - GY13 / ANGSTROM 1.02159686 1.02276773 1.02990624 -0.00005299 2.10344533 - GZ13 / ANGSTROM -0.54204715 -0.54035338 -0.53241249 -0.00059164 2.13403406 - GX14 / ANGSTROM -1.63844137 -1.63948225 -1.64462571 -0.00000977 2.18128704 - GY14 / ANGSTROM -2.44174720 -2.44041812 -2.43409928 -0.00006499 2.36603646 - GZ14 / ANGSTROM 0.54875429 0.54850039 0.54786387 0.00000947 3.08146870 - GX15 / ANGSTROM 2.57969694 2.57952761 2.57801588 -0.00001204 3.23067436 - GY15 / ANGSTROM -1.06339775 -1.06354827 -1.06488762 -0.00001487 3.71332689 - GZ15 / ANGSTROM 0.69192220 0.69134769 0.68801064 -0.00002131 3.87157792 - GX16 / ANGSTROM 0.24135840 0.24150863 0.24285090 -0.00000026 4.15182137 - GY16 / ANGSTROM 2.98171931 2.98254443 2.98653399 0.00009740 4.49729430 - GZ16 / ANGSTROM -0.95095413 -0.94949473 -0.94338157 -0.00001577 4.80416798 - GX17 / ANGSTROM 3.90206770 3.90229767 3.90323613 0.00000347 4.98349985 - GY17 / ANGSTROM 0.98327608 0.98273597 0.97940287 -0.00002781 5.11450123 - GZ17 / ANGSTROM 0.16256828 0.16128549 0.15594005 -0.00004147 5.59260197 - GX18 / ANGSTROM 2.72465990 2.72509432 2.72781727 0.00000569 5.61307898 - GY18 / ANGSTROM 3.02173045 3.02158675 3.02082928 -0.00002296 6.32854973 - GZ18 / ANGSTROM -0.67456542 -0.67506609 -0.67607982 -0.00005344 6.55528416 - GX19 / ANGSTROM -3.79273635 -3.79148512 -3.78271871 -0.00008598 7.03077105 - GY19 / ANGSTROM -0.07061260 -0.07242165 -0.08141562 -0.00011980 7.11775973 - GZ19 / ANGSTROM -0.43225447 -0.43038084 -0.42296463 0.00007360 7.25555499 - GX20 / ANGSTROM -4.37435894 -4.37499069 -4.37787977 -0.00011384 7.40398286 - GY20 / ANGSTROM 1.10537420 1.10594127 1.10489225 0.00005094 7.50595720 - GZ20 / ANGSTROM 0.78336486 0.78174406 0.77472080 0.00008045 8.48022330 - GX21 / ANGSTROM -3.81590743 -3.81349798 -3.80544650 0.00008434 8.66428432 - GY21 / ANGSTROM 1.65114463 1.64809175 1.63288268 0.00024081 9.01187082 - GZ21 / ANGSTROM -0.82939673 -0.83176756 -0.84193108 0.00013136 11.15592949 - Convergence: 0.00000000 (line search) 0.06708038 0.00057501 (total) + E(KS-SCF000) / Hartree -648.49583874 -648.49583068 0.00000000 + GX1 / ANGSTROM 2.09082265 2.09086201 2.09091410 -0.00002847 -0.00000000 + GY1 / ANGSTROM -0.16496648 -0.16512758 -0.16511330 -0.00001831 -0.00000000 + GZ1 / ANGSTROM 0.33129707 0.33087794 0.33076252 -0.00001531 -0.00000000 + GX2 / ANGSTROM 0.77748461 0.77778432 0.77772413 -0.00003535 -0.00000000 + GY2 / ANGSTROM 2.11209771 2.11209489 2.11222142 -0.00001227 0.00000000 + GZ2 / ANGSTROM -0.59007035 -0.59030327 -0.59000275 -0.00001548 0.00000000 + GX3 / ANGSTROM 2.82481642 2.82497105 2.82499704 0.00000086 0.01285888 + GY3 / ANGSTROM 0.98008278 0.97976603 0.97978275 0.00004711 0.02558419 + GZ3 / ANGSTROM 0.03324565 0.03279278 0.03260141 0.00007779 0.03540335 + GX4 / ANGSTROM 2.16495866 2.16522170 2.16518267 0.00001999 0.04461537 + GY4 / ANGSTROM 2.12356312 2.12342356 2.12351265 -0.00000395 0.04867656 + GZ4 / ANGSTROM -0.43472706 -0.43494372 -0.43488191 0.00009096 0.05750136 + GX5 / ANGSTROM -3.65338209 -3.65345481 -3.65339645 -0.00014258 0.07015651 + GY5 / ANGSTROM 0.93153033 0.93097489 0.93107732 0.00012595 0.07682703 + GZ5 / ANGSTROM -0.01835885 -0.01906114 -0.01905682 -0.00008159 0.09789699 + GX6 / ANGSTROM 0.69043476 0.69030504 0.69034316 -0.00000870 0.11249941 + GY6 / ANGSTROM -0.20341702 -0.20331650 -0.20327684 -0.00002661 0.17948399 + GZ6 / ANGSTROM 0.17411489 0.17416109 0.17421883 -0.00004511 0.20085722 + GX7 / ANGSTROM 0.04599271 0.04615136 0.04610601 0.00004972 0.21810086 + GY7 / ANGSTROM 0.96284125 0.96282823 0.96294356 0.00004410 0.26087423 + GZ7 / ANGSTROM -0.28600852 -0.28647681 -0.28616453 0.00003903 0.26759460 + GX8 / ANGSTROM 0.64938768 0.64890665 0.64894410 -0.00001365 0.27237429 + GY8 / ANGSTROM -2.48556237 -2.48499739 -2.48502220 0.00003021 0.30768374 + GZ8 / ANGSTROM 0.93077255 0.93178468 0.93181365 -0.00003759 0.32070180 + GX9 / ANGSTROM -1.92289020 -1.92337777 -1.92354745 -0.00006233 0.34014167 + GY9 / ANGSTROM 1.16132585 1.16083797 1.16006404 0.00015924 0.35220308 + GZ9 / ANGSTROM 1.69428712 1.69283790 1.69346440 -0.00022348 0.36972762 + GX10 / ANGSTROM -1.31827728 -1.31894642 -1.31879651 0.00000192 0.42600950 + GY10 / ANGSTROM -1.54765350 -1.54647562 -1.54662538 0.00002399 0.45460967 + GZ10 / ANGSTROM 0.28705922 0.28913605 0.28862589 0.00001039 0.51960058 + GX11 / ANGSTROM 0.04354989 0.04325778 0.04332619 -0.00005573 0.57542707 + GY11 / ANGSTROM -1.49215308 -1.49161994 -1.49164809 -0.00004283 0.73076895 + GZ11 / ANGSTROM 0.50286964 0.50388694 0.50379724 -0.00003416 0.85225452 + GX12 / ANGSTROM -2.26263057 -2.26273725 -2.26279990 0.00000082 1.07197338 + GY12 / ANGSTROM 1.04945834 1.04915921 1.04905282 -0.00030785 1.16214725 + GZ12 / ANGSTROM 0.52251839 0.52120353 0.52166534 0.00034824 1.31575909 + GX13 / ANGSTROM -1.33935615 -1.33905510 -1.33912255 0.00007889 1.65632447 + GY13 / ANGSTROM 1.02498778 1.02498930 1.02530798 0.00004736 2.10953149 + GZ13 / ANGSTROM -0.53866931 -0.53954930 -0.53902422 -0.00014155 2.13914240 + GX14 / ANGSTROM -1.64063364 -1.64164836 -1.64153141 0.00000190 2.18473800 + GY14 / ANGSTROM -2.43791535 -2.43644463 -2.43659451 0.00001603 2.37052473 + GZ14 / ANGSTROM 0.54750977 0.54988653 0.54938453 -0.00003396 3.08462220 + GX15 / ANGSTROM 2.57782454 2.57784580 2.57790445 0.00000091 3.23254676 + GY15 / ANGSTROM -1.06359840 -1.06379656 -1.06381974 -0.00001001 3.71558930 + GZ15 / ANGSTROM 0.69071675 0.69020115 0.68998498 -0.00001882 3.87632248 + GX16 / ANGSTROM 0.24241412 0.24281131 0.24270696 0.00001564 4.15630513 + GY16 / ANGSTROM 2.98307914 2.98323153 2.98340655 -0.00001559 4.50162158 + GZ16 / ANGSTROM -0.94883853 -0.94875062 -0.94830444 0.00002139 4.80995254 + GX17 / ANGSTROM 3.90151735 3.90163510 3.90170292 0.00000376 4.99590840 + GY17 / ANGSTROM 0.98147706 0.98115901 0.98109761 -0.00003201 5.12342504 + GZ17 / ANGSTROM 0.16067906 0.16047310 0.15994622 -0.00003867 5.59927922 + GX18 / ANGSTROM 2.72556704 2.72601237 2.72589532 0.00003109 5.61968212 + GY18 / ANGSTROM 3.02069274 3.02064025 3.02076050 -0.00002760 6.33724722 + GZ18 / ANGSTROM -0.67492506 -0.67442357 -0.67442093 -0.00003282 6.56435647 + GX19 / ANGSTROM -3.78864712 -3.78659534 -3.78728261 0.00002722 7.05314690 + GY19 / ANGSTROM -0.07564877 -0.07413864 -0.07493583 0.00017995 7.12583536 + GZ19 / ANGSTROM -0.42613858 -0.43244459 -0.43027824 0.00004315 7.26395637 + GX20 / ANGSTROM -4.37515935 -4.37334087 -4.37397806 0.00014093 7.41456209 + GY20 / ANGSTROM 1.10618286 1.09953280 1.10207525 -0.00006813 7.53292523 + GZ20 / ANGSTROM 0.77938418 0.78179529 0.78073495 -0.00002319 8.48803798 + GX21 / ANGSTROM -3.81161402 -3.81442859 -3.81311210 -0.00002685 8.67335001 + GY21 / ANGSTROM 1.64227601 1.64595918 1.64441342 -0.00010879 9.04191346 + GZ21 / ANGSTROM -0.83419802 -0.83056395 -0.83234612 0.00011077 11.19462678 + Convergence: 0.00000000 (line search) 0.00930581 0.00037330 (total) Geometry written to block 21 of record 700 @@ -13182,62 +13180,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.951925753 -0.313218300 0.621372159 - 2 C 6.00 1.470684947 3.994883133 -1.111801271 - 3 C 6.00 5.340379796 1.850143716 0.057378585 - 4 C 6.00 4.093950332 4.013521665 -0.823233256 - 5 C 6.00 -6.902345855 1.754458151 -0.037163207 - 6 C 6.00 1.304260439 -0.383482815 0.328012070 - 7 C 6.00 0.087398528 1.822932393 -0.538661674 - 8 O 8.00 1.220911429 -4.696095742 1.760982274 - 9 O 8.00 -3.642968308 2.196950586 3.212842284 - 10 O 8.00 -2.495572136 -2.918985910 0.540569329 - 11 C 6.00 0.078663447 -2.817446206 0.950962150 - 12 C 6.00 -4.278806931 1.986859233 0.996582612 - 13 O 8.00 -2.532188926 1.946240733 -1.006113790 - 14 H 1.00 -3.107892185 -4.599781011 1.035312666 - 15 H 1.00 4.871743980 -2.012345963 1.300151692 - 16 H 1.00 0.458921698 5.643731315 -1.782732810 - 17 H 1.00 7.376047310 1.850803202 0.294683986 - 18 H 1.00 5.154827583 5.708540031 -1.277605702 - 19 H 1.00 -7.148302399 -0.153853219 -0.799287308 - 20 H 1.00 -8.272993797 2.087943761 1.464010138 - 21 H 1.00 -7.191251690 3.085701061 -1.591019167 + 1 C 6.00 3.951255007 -0.312018918 0.625050577 + 2 C 6.00 1.469685613 3.991520017 -1.114943609 + 3 C 6.00 5.338470725 1.851521072 0.061607728 + 4 C 6.00 4.091602263 4.012857347 -0.821807717 + 5 C 6.00 -6.903918732 1.759481149 -0.036012170 + 6 C 6.00 1.304559515 -0.384137555 0.329225870 + 7 C 6.00 0.087127724 1.819699609 -0.540772587 + 8 O 8.00 1.226326622 -4.696011385 1.760872612 + 9 O 8.00 -3.634977883 2.192203334 3.200183926 + 10 O 8.00 -2.492164222 -2.922698403 0.545423893 + 11 C 6.00 0.081874635 -2.818806376 0.952038804 + 12 C 6.00 -4.276072095 1.982422536 0.985804632 + 13 O 8.00 -2.530574883 1.937551282 -1.018608146 + 14 H 1.00 -3.102044798 -4.604496320 1.038186299 + 15 H 1.00 4.871533397 -2.010327956 1.303882646 + 16 H 1.00 0.458649686 5.637821320 -1.792035690 + 17 H 1.00 7.373149960 1.854005792 0.302254560 + 18 H 1.00 5.151195618 5.708410045 -1.274470858 + 19 H 1.00 -7.156926920 -0.141608200 -0.813108040 + 20 H 1.00 -8.265620637 2.082620407 1.475375244 + 21 H 1.00 -7.205737580 3.107491020 -1.572906212 Bond lengths in Bohr (Angstrom) - 1- 3 2.631734901 1- 6 2.664794338 1-15 2.047887214 2- 4 2.639155201 2- 7 2.638056165 - ( 1.392654130) ( 1.410148430) ( 1.083695240) ( 1.396580783) ( 1.395999199) + 1- 3 2.631110142 1- 6 2.664152846 1-15 2.047432266 2- 4 2.638338654 2- 7 2.637791227 + ( 1.392323521) ( 1.409808967) ( 1.083454492) ( 1.396148685) ( 1.395859000) - 2-16 2.047563022 3- 4 2.647502176 3-17 2.049452736 4-18 2.050610183 5-12 2.829416400 - ( 1.083523685) ( 1.400997812) ( 1.084523679) ( 1.085136173) ( 1.497262674) + 2-16 2.047182287 3- 4 2.646975313 3-17 2.048862284 4-18 2.050009987 5-12 2.828319358 + ( 1.083322209) ( 1.400719008) ( 1.084211225) ( 1.084818564) ( 1.496682144) - 5-19 2.069536192 5-20 2.059953846 5-21 2.066432339 6- 7 2.664609607 6-11 2.795412774 - ( 1.095151386) ( 1.090080627) ( 1.093508898) ( 1.410050675) ( 1.479268730) + 5-19 2.069307094 5-20 2.059840521 5-21 2.066462805 6- 7 2.663819763 6-11 2.794721190 + ( 1.095030152) ( 1.090020658) ( 1.093525020) ( 1.409632707) ( 1.478902759) - 7-13 2.663823353 8-11 2.343114835 9-12 2.315218362 10-11 2.608720265 10-14 1.856011579 - ( 1.409634607) ( 1.239922969) ( 1.225160791) ( 1.380475309) ( 0.982159027) + 7-13 2.663565801 8-11 2.342622702 9-12 2.314840260 10-11 2.608027085 10-14 1.855589756 + ( 1.409498317) ( 1.239662543) ( 1.224960708) ( 1.380108494) ( 0.981935808) - 12-13 2.657652572 - ( 1.406369171) + 12-13 2.658278490 + ( 1.406700392) Bond angles - 1- 3- 4 119.64415096 1- 3-17 119.96579076 1- 6- 7 117.88592466 1- 6-11 115.72415828 + 1- 3- 4 119.63942516 1- 3-17 119.96236556 1- 6- 7 117.89804021 1- 6-11 115.68786904 - 2- 4- 3 119.90464776 2- 4-18 119.72530268 2- 7- 6 120.86011176 2- 7-13 116.06653363 + 2- 4- 3 119.90739369 2- 4-18 119.72322615 2- 7- 6 120.84534848 2- 7-13 116.08030842 - 3- 1- 6 121.48483018 3- 1-15 121.07114777 3- 4-18 120.36975396 4- 2- 7 120.21594262 + 3- 1- 6 121.48410040 3- 1-15 121.07072366 3- 4-18 120.36905161 4- 2- 7 120.22164501 - 4- 2-16 121.41925437 4- 3-17 120.38970578 5-12- 9 127.72301379 5-12-13 109.43943227 + 4- 2-16 121.40183665 4- 3-17 120.39793484 5-12- 9 127.59414685 5-12-13 109.65399193 - 6- 1-15 117.44385635 6- 7-13 122.99036943 6-11- 8 124.15347250 6-11-10 115.56081386 + 6- 1-15 117.44488654 6- 7-13 122.98037267 6-11- 8 124.14577201 6-11-10 115.57898571 - 7- 2-16 118.36468554 7- 6-11 126.38716094 7-13-12 120.98151238 8-11-10 120.27984696 + 7- 2-16 118.37626744 7- 6-11 126.41088532 7-13-12 120.71696094 8-11-10 120.27010586 - 9-12-13 122.83663268 11-10-14 108.59428675 12- 5-19 108.69212754 12- 5-20 109.71947961 + 9-12-13 122.75037731 11-10-14 108.60795039 12- 5-19 108.76521365 12- 5-20 109.67976490 - 12- 5-21 110.57611837 19- 5-20 109.78949711 19- 5-21 107.48807772 20- 5-21 110.52761440 + 12- 5-21 110.66967076 19- 5-20 109.80624116 19- 5-21 107.58640345 20- 5-21 110.29281589 BASIS DATA @@ -13571,12 +13569,12 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.12511895 + NUCLEAR REPULSION ENERGY 778.34125608 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.448E-02 0.555E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 @@ -13590,17 +13588,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540726. AND WROTE 28887621. INTEGRALS IN 87 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 2.40 SEC - SORT2 READ 28887621. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.94 SEC, REAL TIME: 1.60 SEC + SORT1 READ 43540690. AND WROTE 28893005. INTEGRALS IN 86 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.87 SEC + SORT2 READ 28893005. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.32 SEC, REAL TIME: 2.18 SEC - FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 364.9 MBYTE, TOTAL: 501.4 MBYTE + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -13609,16 +13607,16 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98394 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98210 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet - CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy) + CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) @@ -13633,52 +13631,52 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14657140 2141.190827 -0.23476 0.50836 -0.87965 0 start - 2 0.000D+00 0.944D-04 -648.14664570 2141.207811 -0.23392 0.51178 -0.87765 1 diag - 3 0.192D-03 0.121D-04 -648.14664540 2141.183498 -0.23676 0.50933 -0.87846 2 diag - 4 0.380D-04 0.194D-04 -648.14664665 2141.197860 -0.23425 0.50967 -0.87811 3 diag - 5 0.231D-04 0.386D-05 -648.14664668 2141.198971 -0.23508 0.51098 -0.87849 4 diag - 6 0.620D-05 0.218D-05 -648.14664670 2141.198905 -0.23465 0.51033 -0.87807 5 diag - 7 0.265D-05 0.457D-06 -648.14664670 2141.198343 -0.23479 0.51046 -0.87823 6 diag - 8 0.755D-06 0.227D-06 -648.14664670 2141.198537 -0.23469 0.51035 -0.87807 0 orth + 1 0.000D+00 0.000D+00 -648.49578524 2141.693595 -0.24174 0.51487 -0.87487 0 start + 2 0.000D+00 0.136D-04 -648.49578689 2141.693865 -0.24182 0.51496 -0.87508 1 diag + 3 0.264D-04 0.152D-05 -648.49578691 2141.693556 -0.24160 0.51508 -0.87526 2 diag + 4 0.384D-05 0.159D-05 -648.49578691 2141.693924 -0.24173 0.51500 -0.87506 3 diag + 5 0.166D-05 0.321D-06 -648.49578691 2141.693761 -0.24176 0.51501 -0.87517 4 diag + 6 0.521D-06 0.251D-06 -648.49578691 2141.693807 -0.24173 0.51501 -0.87511 5 diag + 7 0.263D-06 0.525D-07 -648.49578691 2141.693814 -0.24174 0.51501 -0.87512 6 diag + 8 0.605D-07 0.129D-07 -648.49578691 2141.693824 -0.24173 0.51501 -0.87511 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146646699214 - Nuclear energy 778.12511895 - One-electron energy -2427.54888757 - Two-electron energy 1070.59926853 - SCF exchange energy -82.22352836 Factor= 0.2000 - Density functional -69.32214661 B88=-82.67635248 DIRAC=-74.58484575 LYP= -3.26377302 VWN5= -6.23541591 - Virial quotient -1.00513922 - !RKS STATE 1.1 Dipole moment -0.23469273 0.51034880 -0.87807373 - Dipole moment /Debye -0.59649036 1.29709229 -2.23169463 + !RKS STATE 1.1 Energy -648.495786914467 + Nuclear energy 778.34125608 + One-electron energy -2428.00824085 + Two-electron energy 1070.84691183 + SCF exchange energy -82.22915462 Factor= 0.2000 + Density functional -69.67571396 B88=-82.68156624 DIRAC=-74.59003943 LYP= -3.26398195 VWN3= -8.07346180 + Virial quotient -1.00563642 + !RKS STATE 1.1 Dipole moment -0.24173167 0.51500963 -0.87511476 + Dipole moment /Debye -0.61438039 1.30893817 -2.22417418 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198310 -19.195221 -19.147885 -19.147393 -10.337943 -10.333562 -10.272535 -10.222334 -10.210255 -10.206310 + -19.201826 -19.198942 -19.151352 -19.150855 -10.341564 -10.337239 -10.276066 -10.225842 -10.213777 -10.209797 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204306 -10.201874 -10.194757 -1.119801 -1.110255 -1.036336 -1.026900 -0.878687 -0.788582 -0.782628 + -10.207866 -10.205395 -10.198520 -1.123445 -1.113934 -1.039860 -1.030447 -0.882215 -0.792075 -0.786058 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747715 -0.680316 -0.643857 -0.610266 -0.588139 -0.528675 -0.506609 -0.495011 -0.482807 -0.469926 + -0.751336 -0.683809 -0.647277 -0.613756 -0.591640 -0.532194 -0.510107 -0.498701 -0.486357 -0.473371 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467744 -0.456438 -0.450228 -0.446803 -0.414858 -0.405443 -0.400291 -0.389952 -0.379960 -0.365744 + -0.471181 -0.460047 -0.453745 -0.450239 -0.418219 -0.408975 -0.403858 -0.393472 -0.383356 -0.369191 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360340 -0.321900 -0.310082 -0.285209 -0.281225 -0.270105 -0.257292 -0.061253 -0.016574 + -0.363932 -0.325359 -0.313486 -0.288601 -0.284602 -0.273484 -0.260812 -0.064547 -0.019866 - HOMO 47.1 -0.257292 = -7.0013eV - LUMO 48.1 -0.061253 = -1.6668eV - LUMO-HOMO 0.196039 = 5.3345eV + HOMO 47.1 -0.260812 = -7.0971eV + LUMO 48.1 -0.064547 = -1.7564eV + LUMO-HOMO 0.196266 = 5.3407eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.64 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -13687,60 +13685,60 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 1187.12 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 21.39 23.19 - REAL TIME * 1569.33 SEC - DISK USED * 502.79 MB + CPU TIMES * 2034.73 40.14 37.03 37.28 39.46 36.85 37.13 38.84 35.60 38.07 40.57 + REAL TIME * 2352.74 SEC + DISK USED * 498.59 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1187.0 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 - 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 - 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 - 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 - 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2034.5 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14664670 - C 2.0912690404 -0.1657479856 0.3288159849 - C 0.7782529556 2.1140011067 -0.5883398933 - C 2.8260072752 0.9790538878 0.0303634395 - C 2.1664252106 2.1238641930 -0.4356362770 - C -3.6525641151 0.9284192675 -0.0196659222 - C 0.6901848987 -0.2029303656 0.1735765115 - C 0.0462493092 0.9646542759 -0.2850474812 - O 0.6460785023 -2.4850668378 0.9318716850 - O -1.9277758016 1.1625761794 1.7001629128 - O -1.3205998980 -1.5446608169 0.2860569690 - C 0.0416269035 -1.4909283198 0.5032274963 - C -2.2642471097 1.0514006237 0.5273688050 - O -1.3399766684 1.0299062393 -0.5324124872 - H -1.6446257125 -2.4340992773 0.5478638668 - H 2.5780158825 -1.0648876201 0.6880106437 - H 0.2428509035 2.9865339854 -0.9433815726 - H 3.9032361291 0.9794028730 0.1559400491 - H 2.7278172733 3.0208292812 -0.6760798198 - H -3.7827187125 -0.0814156171 -0.4229646266 - H -4.3778797678 1.1048922521 0.7747207986 - H -3.8054464985 1.6328826752 -0.8419310822 + KS-SCF000/6-31G ENERGY=-648.49578691 + C 2.0909140968 -0.1651133001 0.3307625197 + C 0.7777241307 2.1122214220 -0.5900027471 + C 2.8249970386 0.9797827531 0.0326014054 + C 2.1651826657 2.1235126511 -0.4348819142 + C -3.6533964458 0.9310773238 -0.0190568197 + C 0.6903431629 -0.2032768395 0.1742188269 + C 0.0461060059 0.9629435604 -0.2861645284 + O 0.6489440989 -2.4850221983 0.9318136541 + O -1.9235474507 1.1600640419 1.6934643980 + O -1.3187965074 -1.5466253835 0.2886258933 + C 0.0433261907 -1.4916480907 0.5037972373 + C -2.2627998965 1.0490528248 0.5216653438 + O -1.3391225536 1.0253079798 -0.5390242155 + H -1.6415314083 -2.4365945117 0.5493845279 + H 2.5779044467 -1.0638197371 0.6899849794 + H 0.2427069608 2.9834065512 -0.9483044449 + H 3.9017029173 0.9810976105 0.1599462244 + H 2.7258953204 3.0207604952 -0.6744209317 + H -3.7872826125 -0.0749358322 -0.4302782433 + H -4.3739780591 1.1020752543 0.7807349538 + H -3.8131121015 1.6444134250 -0.8323461192 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -13759,29 +13757,29 @@ Atom dE/dx dE/dy dE/dz - 1 0.000030566 0.000000323 -0.000006529 - 2 -0.000242964 -0.000044273 -0.000023090 - 3 -0.000035653 0.000058147 0.000093400 - 4 0.000113033 -0.000006858 0.000128133 - 5 -0.000312581 0.000124945 -0.000289007 - 6 0.000061109 -0.000107484 -0.000023716 - 7 0.000287880 -0.000042505 -0.000563325 - 8 0.000065907 -0.000152383 -0.000069276 - 9 0.000075062 0.000113046 0.000186476 - 10 0.000041523 0.000030445 -0.000108625 - 11 -0.000202258 0.000074777 0.000045880 - 12 0.000097108 -0.000003672 0.000060640 - 13 -0.000457785 0.000103664 0.000564154 - 14 -0.000019763 0.000083937 0.000049167 - 15 -0.000016800 0.000046357 0.000037614 - 16 -0.000029065 -0.000072199 0.000104568 - 17 0.000013969 -0.000015023 -0.000053326 - 18 0.000032332 -0.000027901 -0.000065932 - 19 0.000013831 0.000236942 -0.000017680 - 20 0.000159132 -0.000183541 -0.000011214 - 21 0.000325418 -0.000216747 -0.000038313 - - Nuclear force contribution to virial = -0.001784364 + 1 -0.000015294 -0.000013882 -0.000002778 + 2 -0.000009345 -0.000019204 0.000000464 + 3 -0.000003800 0.000023625 0.000041192 + 4 0.000011972 0.000005977 0.000054329 + 5 -0.000026757 0.000109980 -0.000018175 + 6 0.000017769 -0.000012560 -0.000026792 + 7 0.000006882 0.000024572 0.000017901 + 8 0.000003860 -0.000015321 -0.000010813 + 9 -0.000002023 0.000088483 -0.000019092 + 10 0.000031736 0.000006519 0.000007976 + 11 -0.000047424 -0.000000328 -0.000025054 + 12 -0.000100516 -0.000235023 0.000024878 + 13 -0.000010514 0.000026520 0.000037569 + 14 -0.000005567 -0.000001091 -0.000011980 + 15 -0.000002983 -0.000006252 -0.000004882 + 16 0.000010896 0.000009471 -0.000004764 + 17 0.000003949 -0.000018919 -0.000028266 + 18 0.000008919 -0.000011764 -0.000019247 + 19 0.000037451 0.000005995 -0.000016976 + 20 0.000022834 -0.000017409 -0.000017218 + 21 0.000067954 0.000050612 0.000021730 + + Nuclear force contribution to virial = -0.000370058 Reading points 1 to 21 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -13792,71 +13790,71 @@ Optimization point 21 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14664289 -648.14664670 0.00000000 - GX1 / ANGSTROM 2.09182455 2.09126904 2.09148996 0.00005776 -0.00000000 - GY1 / ANGSTROM -0.16502653 -0.16574799 -0.16534235 0.00000061 -0.00000000 - GZ1 / ANGSTROM 0.33176274 0.32881598 0.33046155 -0.00001234 -0.00000000 - GX2 / ANGSTROM 0.77704279 0.77825296 0.77772331 -0.00045914 0.00000000 - GY2 / ANGSTROM 2.11158282 2.11400111 2.11263742 -0.00008366 0.00000000 - GZ2 / ANGSTROM -0.59041474 -0.58833989 -0.58970650 -0.00004363 0.00000000 - GX3 / ANGSTROM 2.82534353 2.82600728 2.82566127 -0.00006737 0.01285653 - GY3 / ANGSTROM 0.98057121 0.97905389 0.97981213 0.00010988 0.02558345 - GZ3 / ANGSTROM 0.03343585 0.03036344 0.03206460 0.00017650 0.03534339 - GX4 / ANGSTROM 2.16477590 2.16642521 2.16557936 0.00021360 0.04443235 - GY4 / ANGSTROM 2.12386701 2.12386419 2.12387322 -0.00001296 0.04867371 - GZ4 / ANGSTROM -0.43498296 -0.43563628 -0.43514055 0.00024214 0.05746605 - GX5 / ANGSTROM -3.65483883 -3.65256412 -3.65407853 -0.00059069 0.07005303 - GY5 / ANGSTROM 0.93354117 0.92841927 0.93146184 0.00023611 0.07685324 - GZ5 / ANGSTROM -0.01875904 -0.01966592 -0.01920587 -0.00054614 0.09797871 - GX6 / ANGSTROM 0.69104007 0.69018490 0.69055486 0.00011548 0.11227201 - GY6 / ANGSTROM -0.20432490 -0.20293037 -0.20359278 -0.00020312 0.17921644 - GZ6 / ANGSTROM 0.17451577 0.17357651 0.17418045 -0.00004482 0.20068493 - GX7 / ANGSTROM 0.04596076 0.04624931 0.04605999 0.00054401 0.22110608 - GY7 / ANGSTROM 0.96168612 0.96465428 0.96303137 -0.00008032 0.26016415 - GZ7 / ANGSTROM -0.28616941 -0.28504748 -0.28585492 -0.00106453 0.26695705 - GX8 / ANGSTROM 0.65101574 0.64607850 0.64919092 0.00012455 0.27178482 - GY8 / ANGSTROM -2.48683353 -2.48506684 -2.48566971 -0.00028796 0.30750485 - GZ8 / ANGSTROM 0.93185358 0.93187168 0.93255583 -0.00013091 0.32050300 - GX9 / ANGSTROM -1.92312466 -1.92777580 -1.92498588 0.00014185 0.33995141 - GY9 / ANGSTROM 1.16070816 1.16257618 1.16095701 0.00021363 0.35319634 - GZ9 / ANGSTROM 1.69289968 1.70016291 1.69527169 0.00035239 0.36902016 - GX10 / ANGSTROM -1.31764042 -1.32059990 -1.31883233 0.00007847 0.42617516 - GY10 / ANGSTROM -1.54976020 -1.54466082 -1.54783731 0.00005753 0.45650070 - GZ10 / ANGSTROM 0.28784902 0.28605697 0.28757938 -0.00020527 0.51952501 - GX11 / ANGSTROM 0.04470856 0.04162690 0.04348362 -0.00038221 0.57435295 - GY11 / ANGSTROM -1.49369429 -1.49092832 -1.49238582 0.00014131 0.72995156 - GZ11 / ANGSTROM 0.50358516 0.50322750 0.50383195 0.00008670 0.85339966 - GX12 / ANGSTROM -2.26325246 -2.26424711 -2.26367717 0.00018351 1.07294780 - GY12 / ANGSTROM 1.04908310 1.05140062 1.04985775 -0.00000694 1.16009680 - GZ12 / ANGSTROM 0.52112934 0.52736881 0.52311630 0.00011459 1.31334735 - GX13 / ANGSTROM -1.33964772 -1.33997667 -1.33971640 -0.00086509 1.65513599 - GY13 / ANGSTROM 1.02276773 1.02990624 1.02575535 0.00019590 2.10352681 - GZ13 / ANGSTROM -0.54035338 -0.53241249 -0.53760253 0.00106610 2.13629045 - GX14 / ANGSTROM -1.63948225 -1.64462571 -1.64131624 -0.00003735 2.18222223 - GY14 / ANGSTROM -2.44041812 -2.43409928 -2.43815361 0.00015862 2.36555234 - GZ14 / ANGSTROM 0.54850039 0.54786387 0.54843930 0.00009291 3.08113202 - GX15 / ANGSTROM 2.57952761 2.57801588 2.57868878 -0.00003175 3.23065956 - GY15 / ANGSTROM -1.06354827 -1.06488762 -1.06421463 0.00008760 3.71475390 - GZ15 / ANGSTROM 0.69134769 0.68801064 0.68982272 0.00007108 3.87470432 - GX16 / ANGSTROM 0.24150863 0.24285090 0.24247872 -0.00005493 4.15194545 - GY16 / ANGSTROM 2.98254443 2.98653399 2.98429052 -0.00013644 4.50890968 - GZ16 / ANGSTROM -0.94949473 -0.94338157 -0.94738400 0.00019761 4.80493972 - GX17 / ANGSTROM 3.90229767 3.90323613 3.90273249 0.00002640 4.98482551 - GY17 / ANGSTROM 0.98273597 0.97940287 0.98106365 -0.00002839 5.11326552 - GZ17 / ANGSTROM 0.16128549 0.15594005 0.15892519 -0.00010077 5.59278080 - GX18 / ANGSTROM 2.72509432 2.72781727 2.72636599 0.00006110 5.61410057 - GY18 / ANGSTROM 3.02158675 3.02082928 3.02139055 -0.00005272 6.33203447 - GZ18 / ANGSTROM -0.67506609 -0.67607982 -0.67489089 -0.00012459 6.55890088 - GX19 / ANGSTROM -3.79148512 -3.78271871 -3.78781387 0.00002614 7.03490434 - GY19 / ANGSTROM -0.07242165 -0.08141562 -0.07572470 0.00044776 7.11879011 - GZ19 / ANGSTROM -0.43038084 -0.42296463 -0.42841728 -0.00003341 7.25596474 - GX20 / ANGSTROM -4.37499069 -4.37787977 -4.37584442 0.00030072 7.40558377 - GY20 / ANGSTROM 1.10594127 1.10489225 1.10461302 -0.00034684 7.51948579 - GZ20 / ANGSTROM 0.78174406 0.77472080 0.77942099 -0.00002119 8.48070334 - GX21 / ANGSTROM -3.81349798 -3.80544650 -3.81156442 0.00061495 8.67420766 - GY21 / ANGSTROM 1.64809175 1.63288268 1.64285708 -0.00040959 9.01269671 - GZ21 / ANGSTROM -0.83176756 -0.84193108 -0.83494741 -0.00007240 11.16108369 - Convergence: 0.00000000 (line search) 0.04341371 0.00131544 (total) + E(KS-SCF000) / Hartree -648.49583068 -648.49578691 0.00000000 + GX1 / ANGSTROM 2.09086201 2.09091410 2.09077365 -0.00002890 -0.00000000 + GY1 / ANGSTROM -0.16512758 -0.16511330 -0.16505787 -0.00002623 -0.00000000 + GZ1 / ANGSTROM 0.33087794 0.33076252 0.32982343 -0.00000525 0.00000000 + GX2 / ANGSTROM 0.77778432 0.77772413 0.77814127 -0.00001766 0.00000000 + GY2 / ANGSTROM 2.11209489 2.11222142 2.11371570 -0.00003629 0.00000000 + GZ2 / ANGSTROM -0.59030327 -0.59000275 -0.58833041 0.00000088 0.00000000 + GX3 / ANGSTROM 2.82497105 2.82499704 2.82525310 -0.00000718 0.01286625 + GY3 / ANGSTROM 0.97976603 0.97978275 0.97966048 0.00004464 0.02559248 + GZ3 / ANGSTROM 0.03279278 0.03260141 0.03189058 0.00007784 0.03542086 + GX4 / ANGSTROM 2.16522170 2.16518267 2.16569665 0.00002262 0.04462075 + GY4 / ANGSTROM 2.12342356 2.12351265 2.12412296 0.00001129 0.04875588 + GZ4 / ANGSTROM -0.43494372 -0.43488191 -0.43425344 0.00010267 0.05751838 + GX5 / ANGSTROM -3.65345481 -3.65339645 -3.65279703 -0.00005056 0.07025717 + GY5 / ANGSTROM 0.93097489 0.93107732 0.93002555 0.00020783 0.07689252 + GZ5 / ANGSTROM -0.01906114 -0.01905682 -0.01836927 -0.00003435 0.09834752 + GX6 / ANGSTROM 0.69030504 0.69034316 0.69013553 0.00003358 0.11249309 + GY6 / ANGSTROM -0.20331650 -0.20327684 -0.20240855 -0.00002374 0.17954767 + GZ6 / ANGSTROM 0.17416109 0.17421883 0.17399072 -0.00005063 0.20117753 + GX7 / ANGSTROM 0.04615136 0.04610601 0.04605023 0.00001301 0.22146115 + GY7 / ANGSTROM 0.96282823 0.96294356 0.96456660 0.00004644 0.26113057 + GZ7 / ANGSTROM -0.28647681 -0.28616453 -0.28502866 0.00003383 0.26760762 + GX8 / ANGSTROM 0.64890665 0.64894410 0.64767213 0.00000729 0.27239593 + GY8 / ANGSTROM -2.48499739 -2.48502220 -2.48430185 -0.00002895 0.30795388 + GZ8 / ANGSTROM 0.93178468 0.93181365 0.93185265 -0.00002043 0.32113862 + GX9 / ANGSTROM -1.92337777 -1.92354745 -1.92375152 -0.00000382 0.34021357 + GY9 / ANGSTROM 1.16083797 1.16006404 1.15584873 0.00016721 0.35371835 + GZ9 / ANGSTROM 1.69283790 1.69346440 1.69675167 -0.00003608 0.36978234 + GX10 / ANGSTROM -1.31894642 -1.31879651 -1.31886954 0.00005997 0.42666903 + GY10 / ANGSTROM -1.54647562 -1.54662538 -1.54627768 0.00001232 0.45660417 + GZ10 / ANGSTROM 0.28913605 0.28862589 0.28441215 0.00001507 0.52033374 + GX11 / ANGSTROM 0.04325778 0.04332619 0.04271553 -0.00008962 0.57543090 + GY11 / ANGSTROM -1.49161994 -1.49164809 -1.49085687 -0.00000062 0.73141430 + GZ11 / ANGSTROM 0.50388694 0.50379724 0.50274160 -0.00004734 0.85398288 + GX12 / ANGSTROM -2.26273725 -2.26279990 -2.26266536 -0.00018995 1.07390227 + GY12 / ANGSTROM 1.04915921 1.04905282 1.04874826 -0.00044413 1.16238856 + GZ12 / ANGSTROM 0.52120353 0.52166534 0.52412626 0.00004701 1.31570672 + GX13 / ANGSTROM -1.33905510 -1.33912255 -1.33925478 -0.00001987 1.65626694 + GY13 / ANGSTROM 1.02498930 1.02530798 1.02884570 0.00005012 2.10947037 + GZ13 / ANGSTROM -0.53954930 -0.53902422 -0.53649184 0.00007099 2.13938029 + GX14 / ANGSTROM -1.64164836 -1.64153141 -1.64209852 -0.00001052 2.18475146 + GY14 / ANGSTROM -2.43644463 -2.43659451 -2.43610271 -0.00000206 2.37070241 + GZ14 / ANGSTROM 0.54988653 0.54938453 0.54531286 -0.00002264 3.08536431 + GX15 / ANGSTROM 2.57784580 2.57790445 2.57735058 -0.00000564 3.23476545 + GY15 / ANGSTROM -1.06379656 -1.06381974 -1.06427965 -0.00001182 3.71820456 + GZ15 / ANGSTROM 0.69020115 0.68998498 0.68832896 -0.00000923 3.87820581 + GX16 / ANGSTROM 0.24281131 0.24270696 0.24322354 0.00002059 4.15624245 + GY16 / ANGSTROM 2.98323153 2.98340655 2.98555269 0.00001790 4.50512775 + GZ16 / ANGSTROM -0.94875062 -0.94830444 -0.94538433 -0.00000900 4.81005295 + GX17 / ANGSTROM 3.90163510 3.90170292 3.90213335 0.00000746 4.99632777 + GY17 / ANGSTROM 0.98115901 0.98109761 0.98010957 -0.00003575 5.12353473 + GZ17 / ANGSTROM 0.16047310 0.15994622 0.15786930 -0.00005342 5.59983031 + GX18 / ANGSTROM 2.72601237 2.72589532 2.72649284 0.00001685 5.61981273 + GY18 / ANGSTROM 3.02064025 3.02076050 3.02127018 -0.00002223 6.33749090 + GZ18 / ANGSTROM -0.67442357 -0.67442093 -0.67394703 -0.00003637 6.56443117 + GX19 / ANGSTROM -3.78659534 -3.78728261 -3.79096679 0.00007077 7.05283021 + GY19 / ANGSTROM -0.07413864 -0.07493583 -0.08276882 0.00001133 7.12578995 + GZ19 / ANGSTROM -0.43244459 -0.43027824 -0.41321486 -0.00003208 7.26390439 + GX20 / ANGSTROM -4.37334087 -4.37397806 -4.37697999 0.00004315 7.41439145 + GY20 / ANGSTROM 1.09953280 1.10207525 1.11775259 -0.00003290 7.53289795 + GZ20 / ANGSTROM 0.78179529 0.78073495 0.77511431 -0.00003254 8.48770212 + GX21 / ANGSTROM -3.81442859 -3.81311210 -3.80607488 0.00012841 8.67353376 + GY21 / ANGSTROM 1.64595918 1.64441342 1.63051499 0.00009564 9.04139017 + GZ21 / ANGSTROM -0.83056395 -0.83234612 -0.84467464 0.00004106 11.19402938 + Convergence: 0.00000000 (line search) 0.06484746 0.00033922 (total) Geometry written to block 22 of record 700 @@ -13878,62 +13876,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.952343225 -0.312451752 0.624481821 - 2 C 6.00 1.469684058 3.992306138 -1.114383792 - 3 C 6.00 5.339725941 1.851576581 0.060593316 - 4 C 6.00 4.092351904 4.013538730 -0.822296473 - 5 C 6.00 -6.905207693 1.760207777 -0.036293831 - 6 C 6.00 1.304959568 -0.384734591 0.329153341 - 7 C 6.00 0.087040776 1.819865540 -0.540187503 - 8 O 8.00 1.226793042 -4.697235000 1.762275130 - 9 O 8.00 -3.637696115 2.193890791 3.203599217 - 10 O 8.00 -2.492231916 -2.924988619 0.543446265 - 11 C 6.00 0.082172131 -2.820200487 0.952104399 - 12 C 6.00 -4.277729908 1.983943628 0.988546545 - 13 O 8.00 -2.531697092 1.938396684 -1.015921541 - 14 H 1.00 -3.101638196 -4.607442591 1.036400074 - 15 H 1.00 4.873015574 -2.011074186 1.303576012 - 16 H 1.00 0.458218381 5.639491771 -1.790296304 - 17 H 1.00 7.375095569 1.853941612 0.300325086 - 18 H 1.00 5.152085053 5.709600676 -1.275358947 - 19 H 1.00 -7.157930843 -0.143098938 -0.809591338 - 20 H 1.00 -8.269147548 2.087416092 1.472892213 - 21 H 1.00 -7.202812895 3.104549961 -1.577821932 + 1 C 6.00 3.950989606 -0.311914168 0.623275952 + 2 C 6.00 1.470473898 3.994343797 -1.111783358 + 3 C 6.00 5.338954612 1.851290011 0.060264462 + 4 C 6.00 4.092573553 4.014010658 -0.820620075 + 5 C 6.00 -6.902785999 1.757493578 -0.034712884 + 6 C 6.00 1.304167145 -0.382496728 0.328794806 + 7 C 6.00 0.087022332 1.822766700 -0.538626102 + 8 O 8.00 1.223922946 -4.694650117 1.760946297 + 9 O 8.00 -3.635363510 2.184237543 3.206395974 + 10 O 8.00 -2.492302243 -2.922041332 0.537461065 + 11 C 6.00 0.080720659 -2.817311183 0.950043930 + 12 C 6.00 -4.275817859 1.981846997 0.990455087 + 13 O 8.00 -2.530824763 1.944236601 -1.013822644 + 14 H 1.00 -3.103116483 -4.603566944 1.030491959 + 15 H 1.00 4.870486735 -2.011197075 1.300753223 + 16 H 1.00 0.459625888 5.641876936 -1.786517463 + 17 H 1.00 7.373963365 1.852138661 0.298329741 + 18 H 1.00 5.152324770 5.709373218 -1.273575310 + 19 H 1.00 -7.163889011 -0.156410395 -0.780862928 + 20 H 1.00 -8.271293466 2.112246278 1.464753763 + 21 H 1.00 -7.192439159 3.081226778 -1.596203735 Bond lengths in Bohr (Angstrom) - 1- 3 2.631695209 1- 6 2.664785910 1-15 2.047956217 2- 4 2.638968066 2- 7 2.638352133 - ( 1.392633126) ( 1.410143970) ( 1.083731755) ( 1.396481756) ( 1.396155818) + 1- 3 2.631136849 1- 6 2.664088997 1-15 2.047440553 2- 4 2.638289113 2- 7 2.637838995 + ( 1.392337654) ( 1.409775180) ( 1.083458877) ( 1.396122469) ( 1.395884277) - 2-16 2.047716057 3- 4 2.647549188 3-17 2.049440518 4-18 2.050591641 5-12 2.829133267 - ( 1.083604668) ( 1.401022690) ( 1.084517213) ( 1.085126361) ( 1.497112846) + 2-16 2.047301945 3- 4 2.647033039 3-17 2.048886630 4-18 2.049998853 5-12 2.828827573 + ( 1.083385529) ( 1.400749556) ( 1.084224108) ( 1.084812672) ( 1.496951080) - 5-19 2.069887552 5-20 2.060349418 5-21 2.066914040 6- 7 2.664458937 6-11 2.795491239 - ( 1.095337318) ( 1.090289954) ( 1.093763803) ( 1.409970944) ( 1.479310252) + 5-19 2.070734916 5-20 2.060840215 5-21 2.067467585 6- 7 2.664028400 6-11 2.794833306 + ( 1.095785723) ( 1.090549673) ( 1.094056726) ( 1.409743113) ( 1.478962089) - 7-13 2.664237326 8-11 2.343030559 9-12 2.315206126 10-11 2.608742651 10-14 1.856079427 - ( 1.409853672) ( 1.239878372) ( 1.225154316) ( 1.380487155) ( 0.982194931) + 7-13 2.663398226 8-11 2.342834948 9-12 2.315499453 10-11 2.607995375 10-14 1.855721392 + ( 1.409409639) ( 1.239774859) ( 1.225309538) ( 1.380091714) ( 0.982005467) - 12-13 2.658683401 - ( 1.406914662) + 12-13 2.657732994 + ( 1.406411728) Bond angles - 1- 3- 4 119.64022709 1- 3-17 119.96346789 1- 6- 7 117.89345773 1- 6-11 115.68942392 + 1- 3- 4 119.64032474 1- 3-17 119.96162778 1- 6- 7 117.90325774 1- 6-11 115.68519372 - 2- 4- 3 119.90559657 2- 4-18 119.72265348 2- 7- 6 120.84782290 2- 7-13 116.07907993 + 2- 4- 3 119.90780342 2- 4-18 119.70669262 2- 7- 6 120.83740321 2- 7-13 116.05167492 - 3- 1- 6 121.48650624 3- 1-15 121.06982721 3- 4-18 120.37141723 4- 2- 7 120.22223701 + 3- 1- 6 121.48167466 3- 1-15 121.08110646 3- 4-18 120.38523729 4- 2- 7 120.22539628 - 4- 2-16 121.39662463 4- 3-17 120.39601374 5-12- 9 127.62490747 5-12-13 109.60018343 + 4- 2-16 121.40537020 4- 3-17 120.39766979 5-12- 9 127.63346293 5-12-13 109.59083458 - 6- 1-15 117.44340069 6- 7-13 122.98115847 6-11- 8 124.14629141 6-11-10 115.57825427 + 6- 1-15 117.43693335 6- 7-13 123.01880540 6-11- 8 124.15419523 6-11-10 115.57561784 - 7- 2-16 118.38092531 7- 6-11 126.41400882 7-13-12 120.77383874 8-11-10 120.27017278 + 7- 2-16 118.36899060 7- 6-11 126.40832595 7-13-12 120.75968132 8-11-10 120.26438828 - 9-12-13 122.77358274 11-10-14 108.59123489 12- 5-19 108.75024127 12- 5-20 109.68861342 + 9-12-13 122.77478768 11-10-14 108.60821814 12- 5-19 108.72228489 12- 5-20 109.83624053 - 12- 5-21 110.63740742 19- 5-20 109.80736312 19- 5-21 107.56910682 20- 5-21 110.34604203 + 12- 5-21 110.67293094 19- 5-20 109.72752373 19- 5-21 107.57561815 20- 5-21 110.26010570 BASIS DATA @@ -14267,12 +14265,12 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.11430395 + NUCLEAR REPULSION ENERGY 778.32818196 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.448E-02 0.554E-02 0.613E-02 0.740E-02 0.905E-02 + 1 0.552E-03 0.182E-02 0.309E-02 0.448E-02 0.554E-02 0.613E-02 0.740E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 @@ -14286,17 +14284,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540546. AND WROTE 28883447. INTEGRALS IN 86 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.62 SEC - SORT2 READ 28883447. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.91 SEC, REAL TIME: 1.42 SEC + SORT1 READ 43540558. AND WROTE 28894184. INTEGRALS IN 87 RECORDS. CPU TIME: 1.31 SEC, REAL TIME: 2.71 SEC + SORT2 READ 28894184. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.24 SEC - FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 364.9 MBYTE, TOTAL: 501.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -14305,10 +14303,9 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98022 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.7 + Computed new grid on record 1800.1 in CPU time 1.0 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -14329,52 +14326,52 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14659635 2141.190861 -0.23989 0.51516 -0.87468 0 start - 2 0.000D+00 0.608D-04 -648.14662713 2141.182145 -0.24027 0.51310 -0.87600 1 diag - 3 0.122D-03 0.786D-05 -648.14662698 2141.195884 -0.23855 0.51395 -0.87533 2 diag - 4 0.245D-04 0.130D-04 -648.14662752 2141.187387 -0.24018 0.51425 -0.87567 3 diag - 5 0.149D-04 0.239D-05 -648.14662753 2141.187000 -0.23962 0.51343 -0.87544 4 diag - 6 0.389D-05 0.139D-05 -648.14662754 2141.186990 -0.23989 0.51378 -0.87569 5 diag - 7 0.159D-05 0.254D-06 -648.14662754 2141.187282 -0.23981 0.51372 -0.87559 6 diag - 8 0.448D-06 0.156D-06 -648.14662754 2141.187151 -0.23988 0.51379 -0.87570 0 orth + 1 0.000D+00 0.000D+00 -648.49570673 2141.670144 -0.24102 0.51372 -0.87750 0 start + 2 0.000D+00 0.930D-04 -648.49578437 2141.658639 -0.24043 0.51457 -0.87718 1 diag + 3 0.166D-03 0.107D-04 -648.49578495 2141.665524 -0.23980 0.51421 -0.87760 2 diag + 4 0.266D-04 0.100D-04 -648.49578531 2141.665411 -0.23977 0.51419 -0.87710 3 diag + 5 0.113D-04 0.272D-05 -648.49578532 2141.661748 -0.24037 0.51452 -0.87745 4 diag + 6 0.420D-05 0.165D-05 -648.49578533 2141.662745 -0.23996 0.51426 -0.87722 5 diag + 7 0.201D-05 0.555D-06 -648.49578533 2141.662984 -0.24006 0.51435 -0.87730 6 diag + 8 0.574D-06 0.680D-07 -648.49578533 2141.663061 -0.24003 0.51432 -0.87726 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146627538127 - Nuclear energy 778.11430395 - One-electron energy -2427.53273167 - Two-electron energy 1070.59357537 - SCF exchange energy -82.22306995 Factor= 0.2000 - Density functional -69.32177519 B88=-82.67593000 DIRAC=-74.58441388 LYP= -3.26373924 VWN5= -6.23538785 - Virial quotient -1.00514145 - !RKS STATE 1.1 Dipole moment -0.23987718 0.51378918 -0.87570150 - Dipole moment /Debye -0.60966705 1.30583631 -2.22566542 + !RKS STATE 1.1 Energy -648.495785330581 + Nuclear energy 778.32818196 + One-electron energy -2427.98072816 + Two-electron energy 1070.83153053 + SCF exchange energy -82.22784787 Factor= 0.2000 + Density functional -69.67476966 B88=-82.68044889 DIRAC=-74.58893340 LYP= -3.26393475 VWN3= -8.07339281 + Virial quotient -1.00564385 + !RKS STATE 1.1 Dipole moment -0.24003444 0.51431815 -0.87725742 + Dipole moment /Debye -0.61006673 1.30718073 -2.22961992 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198209 -19.195314 -19.147787 -19.147301 -10.337853 -10.333533 -10.272435 -10.222251 -10.210193 -10.206199 + -19.201884 -19.199090 -19.151370 -19.150889 -10.341608 -10.337321 -10.276136 -10.225908 -10.213800 -10.209839 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204295 -10.201808 -10.194933 -1.119717 -1.110226 -1.036243 -1.026814 -0.878597 -0.788484 -0.782477 + -10.207889 -10.205434 -10.198679 -1.123467 -1.113953 -1.039808 -1.030435 -0.882253 -0.792091 -0.786093 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747738 -0.680194 -0.643697 -0.610167 -0.588036 -0.528621 -0.506530 -0.495097 -0.482769 -0.469824 + -0.751229 -0.683855 -0.647329 -0.613808 -0.591702 -0.532204 -0.510157 -0.498621 -0.486353 -0.473436 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467659 -0.456478 -0.450176 -0.446716 -0.414733 -0.405441 -0.400319 -0.389935 -0.379851 -0.365705 + -0.471216 -0.459996 -0.453737 -0.450258 -0.417993 -0.408977 -0.403860 -0.393461 -0.383390 -0.369171 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360401 -0.321818 -0.309990 -0.285119 -0.281137 -0.270028 -0.257337 -0.061168 -0.016519 + -0.363968 -0.325390 -0.313595 -0.288623 -0.284601 -0.273506 -0.260811 -0.064591 -0.019986 - HOMO 47.1 -0.257337 = -7.0025eV - LUMO 48.1 -0.061168 = -1.6645eV - LUMO-HOMO 0.196169 = 5.3380eV + HOMO 47.1 -0.260811 = -7.0970eV + LUMO 48.1 -0.064591 = -1.7576eV + LUMO-HOMO 0.196220 = 5.3394eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.61 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -14383,61 +14380,61 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 1248.59 22.08 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 21.39 - REAL TIME * 1706.61 SEC + CPU TIMES * 2134.59 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 35.60 38.07 + REAL TIME * 2459.71 SEC DISK USED * 502.79 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1248.5 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 - 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 - 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 - 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 - 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 - 21 -648.14664670 -648.14662754 0.00001916 0.00037523 0.00131404 0.00002305 0.02108920 0.04341371 0.00947365 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2134.4 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 + 21 -648.49578691 -648.49578533 0.00000158 0.00024582 0.00033534 0.00000588 0.04260691 0.06484746 0.01415088 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14662754 - C 2.0914899567 -0.1653423463 0.3304615471 - C 0.7777233081 2.1126374194 -0.5897065050 - C 2.8256612703 0.9798121272 0.0320646019 - C 2.1655793588 2.1238732232 -0.4351405524 - C -3.6540785347 0.9314618388 -0.0192058681 - C 0.6905548622 -0.2035927772 0.1741804463 - C 0.0460599948 0.9630313673 -0.2858549150 - O 0.6491909178 -2.4856697071 0.9325558347 - O -1.9249858775 1.1609570057 1.6952716927 - O -1.3188323293 -1.5478373137 0.2875793780 - C 0.0434836191 -1.4923858227 0.5038319486 - C -2.2636771734 1.0498577517 0.5231163019 - O -1.3397164014 1.0257553470 -0.5376025257 - H -1.6413162439 -2.4381536108 0.5484392986 - H 2.5786887806 -1.0642146250 0.6898227157 - H 0.2424787238 2.9842905157 -0.9473840013 - H 3.9027324892 0.9810636481 0.1589251906 - H 2.7263659890 3.0213905501 -0.6748908878 - H -3.7878138655 -0.0757246966 -0.4284172847 - H -4.3758444201 1.1046130215 0.7794209905 - H -3.8115644246 1.6428570835 -0.8349474065 + KS-SCF000/6-31G ENERGY=-648.49578533 + C 2.0907736527 -0.1650578691 0.3298234288 + C 0.7781412731 2.1137157023 -0.5883304145 + C 2.8252531005 0.9796604812 0.0318905798 + C 2.1656966503 2.1241229570 -0.4342534408 + C -3.6527970291 0.9300255467 -0.0183692671 + C 0.6901355300 -0.2024085509 0.1739907177 + C 0.0460502350 0.9645665951 -0.2850286574 + O 0.6476721287 -2.4843018462 0.9318526468 + O -1.9237515158 1.1558487267 1.6967516725 + O -1.3188695448 -1.5462776764 0.2844121461 + C 0.0427155329 -1.4908568685 0.5027415956 + C -2.2626653606 1.0487482626 0.5241262587 + O -1.3392547848 1.0288456981 -0.5364918373 + H -1.6420985198 -2.4361027071 0.5453128588 + H 2.5773505768 -1.0642796547 0.6883289603 + H 0.2432235445 2.9855526906 -0.9453843251 + H 3.9021333525 0.9801095674 0.1578692996 + H 2.7264928418 3.0212701847 -0.6739470281 + H -3.7909667924 -0.0827688164 -0.4132148650 + H -4.3769799913 1.1177525903 0.7751143080 + H -3.8060748803 1.6305149868 -0.8446746374 ********************************************************************************************************************************** 1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh @@ -14456,29 +14453,29 @@ Atom dE/dx dE/dy dE/dz - 1 -0.000008375 -0.000009797 0.000001850 - 2 -0.000048065 -0.000008671 -0.000027041 - 3 -0.000013214 0.000026485 0.000045330 - 4 0.000031313 0.000004136 0.000070184 - 5 -0.000087260 0.000097226 -0.000039473 - 6 0.000018877 -0.000038448 -0.000030312 - 7 0.000077718 0.000015525 -0.000092378 - 8 0.000001938 -0.000032245 -0.000046310 - 9 0.000004699 0.000077577 -0.000007076 - 10 0.000018440 0.000000607 -0.000011454 - 11 -0.000043488 0.000020980 -0.000022009 - 12 -0.000070503 -0.000183656 0.000017727 - 13 -0.000092913 0.000037820 0.000101190 - 14 -0.000007020 0.000006186 -0.000007927 - 15 -0.000007768 0.000003637 0.000034697 - 16 0.000019043 -0.000014821 0.000035982 - 17 0.000007390 -0.000019131 -0.000034117 - 18 0.000009231 -0.000013421 -0.000025173 - 19 0.000003818 0.000048811 0.000002578 - 20 0.000063058 -0.000009603 0.000008140 - 21 0.000123082 -0.000009195 0.000025593 - - Nuclear force contribution to virial = -0.000584458 + 1 -0.000009185 -0.000044254 -0.000000625 + 2 0.000028680 -0.000025647 0.000004587 + 3 -0.000026269 0.000016384 0.000073743 + 4 0.000013763 0.000027178 0.000087255 + 5 0.000396530 0.000054574 0.000238651 + 6 0.000142593 -0.000003859 -0.000025785 + 7 -0.000107955 -0.000011156 -0.000067988 + 8 0.000068532 -0.000178022 0.000022729 + 9 0.000163876 0.000113603 0.000508877 + 10 0.000078658 0.000027843 -0.000052591 + 11 -0.000145379 0.000128991 -0.000018231 + 12 0.000125113 -0.000203582 -0.000424653 + 13 -0.000139821 0.000123704 0.000095414 + 14 -0.000036816 -0.000050714 0.000023848 + 15 -0.000021845 -0.000011866 0.000013439 + 16 -0.000017631 0.000043769 -0.000016457 + 17 0.000015800 -0.000031044 -0.000058523 + 18 -0.000023534 -0.000001629 -0.000043633 + 19 -0.000084312 -0.000388744 -0.000136250 + 20 -0.000378011 0.000082948 0.000062931 + 21 -0.000042787 0.000331522 -0.000286740 + + Nuclear force contribution to virial = 0.004614789 Reading points 1 to 22 from record 700.2, wavefunction type=KS-SCF000 Making model hessian for cartesian coordinates @@ -14489,71 +14486,71 @@ Optimization point 22 Variable Last Current Next Gradient Hessian - E(KS-SCF000) / Hartree -648.14664670 -648.14662754 0.00000000 - GX1 / ANGSTROM 2.09126904 2.09148996 2.09151952 -0.00001583 -0.00000000 - GY1 / ANGSTROM -0.16574799 -0.16534235 -0.16546909 -0.00001851 -0.00000000 - GZ1 / ANGSTROM 0.32881598 0.33046155 0.33020935 0.00000350 -0.00000000 - GX2 / ANGSTROM 0.77825296 0.77772331 0.77785675 -0.00009083 0.00000000 - GY2 / ANGSTROM 2.11400111 2.11263742 2.11257791 -0.00001639 0.00000000 - GZ2 / ANGSTROM -0.58833989 -0.58970650 -0.58987594 -0.00005110 0.00000000 - GX3 / ANGSTROM 2.82600728 2.82566127 2.82572517 -0.00002497 0.01283000 - GY3 / ANGSTROM 0.97905389 0.97981213 0.97970347 0.00005005 0.02556705 - GZ3 / ANGSTROM 0.03036344 0.03206460 0.03203318 0.00008566 0.03537195 - GX4 / ANGSTROM 2.16642521 2.16557936 2.16567585 0.00005917 0.04451290 - GY4 / ANGSTROM 2.12386419 2.12387322 2.12382197 0.00000782 0.04865339 - GZ4 / ANGSTROM -0.43563628 -0.43514055 -0.43511071 0.00013263 0.05743972 - GX5 / ANGSTROM -3.65256412 -3.65407853 -3.65413233 -0.00016490 0.07010416 - GY5 / ANGSTROM 0.92841927 0.93146184 0.93135680 0.00018373 0.07677412 - GZ5 / ANGSTROM -0.01966592 -0.01920587 -0.01935938 -0.00007459 0.09815633 - GX6 / ANGSTROM 0.69018490 0.69055486 0.69054373 0.00003567 0.11236917 - GY6 / ANGSTROM -0.20293037 -0.20359278 -0.20357973 -0.00007266 0.17917965 - GZ6 / ANGSTROM 0.17357651 0.17418045 0.17419132 -0.00005728 0.20068017 - GX7 / ANGSTROM 0.04624931 0.04605999 0.04612243 0.00014687 0.22100554 - GY7 / ANGSTROM 0.96465428 0.96303137 0.96296853 0.00002934 0.26051703 - GZ7 / ANGSTROM -0.28504748 -0.28585492 -0.28610809 -0.00017457 0.26696731 - GX8 / ANGSTROM 0.64607850 0.64919092 0.64914696 0.00000366 0.27177066 - GY8 / ANGSTROM -2.48506684 -2.48566971 -2.48542735 -0.00006093 0.30731485 - GZ8 / ANGSTROM 0.93187168 0.93255583 0.93332369 -0.00008751 0.32044832 - GX9 / ANGSTROM -1.92777580 -1.92498588 -1.92459881 0.00000888 0.33957890 - GY9 / ANGSTROM 1.16257618 1.16095701 1.16103713 0.00014660 0.35296212 - GZ9 / ANGSTROM 1.70016291 1.69527169 1.69450906 -0.00001337 0.36903221 - GX10 / ANGSTROM -1.32059990 -1.31883233 -1.31892310 0.00003485 0.42583123 - GY10 / ANGSTROM -1.54466082 -1.54783731 -1.54760152 0.00000115 0.45584735 - GZ10 / ANGSTROM 0.28605697 0.28757938 0.28840766 -0.00002164 0.51931244 - GX11 / ANGSTROM 0.04162690 0.04348362 0.04345900 -0.00008218 0.57434966 - GY11 / ANGSTROM -1.49092832 -1.49238582 -1.49224960 0.00003965 0.72955392 - GZ11 / ANGSTROM 0.50322750 0.50383195 0.50434192 -0.00004159 0.85274861 - GX12 / ANGSTROM -2.26424711 -2.26367717 -2.26348204 -0.00013323 1.07209391 - GY12 / ANGSTROM 1.05140062 1.04985775 1.04982047 -0.00034706 1.15973585 - GZ12 / ANGSTROM 0.52736881 0.52311630 0.52241479 0.00003350 1.31324916 - GX13 / ANGSTROM -1.33997667 -1.33971640 -1.33955100 -0.00017558 1.65371304 - GY13 / ANGSTROM 1.02990624 1.02575535 1.02559842 0.00007147 2.10368450 - GZ13 / ANGSTROM -0.53241249 -0.53760253 -0.53836746 0.00019122 2.13482800 - GX14 / ANGSTROM -1.64462571 -1.64131624 -1.64148670 -0.00001327 2.18168680 - GY14 / ANGSTROM -2.43409928 -2.43815361 -2.43781899 0.00001169 2.36598725 - GZ14 / ANGSTROM 0.54786387 0.54843930 0.54947415 -0.00001498 3.08140530 - GX15 / ANGSTROM 2.57801588 2.57868878 2.57870207 -0.00001468 3.23078468 - GY15 / ANGSTROM -1.06488762 -1.06421463 -1.06448307 0.00000687 3.71403759 - GZ15 / ANGSTROM 0.68801064 0.68982272 0.68922173 0.00006557 3.87357626 - GX16 / ANGSTROM 0.24285090 0.24247872 0.24265616 0.00003599 4.15187052 - GY16 / ANGSTROM 2.98653399 2.98429052 2.98424660 -0.00002801 4.50190027 - GZ16 / ANGSTROM -0.94338157 -0.94738400 -0.94769037 0.00006800 4.80461644 - GX17 / ANGSTROM 3.90323613 3.90273249 3.90275247 0.00001396 4.98428437 - GY17 / ANGSTROM 0.97940287 0.98106365 0.98099949 -0.00003615 5.11423639 - GZ17 / ANGSTROM 0.15594005 0.15892519 0.15924230 -0.00006447 5.59306615 - GX18 / ANGSTROM 2.72781727 2.72636599 2.72647754 0.00001744 5.61349019 - GY18 / ANGSTROM 3.02082928 3.02139055 3.02143261 -0.00002536 6.33027319 - GZ18 / ANGSTROM -0.67607982 -0.67489089 -0.67446652 -0.00004757 6.55691305 - GX19 / ANGSTROM -3.78271871 -3.78781387 -3.78715639 0.00000721 7.03262837 - GY19 / ANGSTROM -0.08141562 -0.07572470 -0.07483837 0.00009224 7.11823645 - GZ19 / ANGSTROM -0.42296463 -0.42841728 -0.43116007 0.00000487 7.25589681 - GX20 / ANGSTROM -4.37787977 -4.37584442 -4.37559165 0.00011916 7.40496079 - GY20 / ANGSTROM 1.10489225 1.10461302 1.10166840 -0.00001815 7.51425212 - GZ20 / ANGSTROM 0.77472080 0.77942099 0.78015154 0.00001538 8.48077557 - GX21 / ANGSTROM -3.80544650 -3.81156442 -3.81353563 0.00023259 8.66878863 - GY21 / ANGSTROM 1.63288268 1.64285708 1.64491594 -0.00001738 9.01273910 - GZ21 / ANGSTROM -0.84193108 -0.83494741 -0.83286216 0.00004836 11.15849481 - Convergence: 0.00000000 (line search) 0.01140274 0.00038527 (total) + E(KS-SCF000) / Hartree -648.49578691 -648.49578533 0.00000000 + GX1 / ANGSTROM 2.09091410 2.09077365 2.09083035 -0.00001736 -0.00000000 + GY1 / ANGSTROM -0.16511330 -0.16505787 -0.16512066 -0.00008363 -0.00000000 + GZ1 / ANGSTROM 0.33076252 0.32982343 0.33028781 -0.00000118 -0.00000000 + GX2 / ANGSTROM 0.77772413 0.77814127 0.77795498 0.00005420 -0.00000000 + GY2 / ANGSTROM 2.11222142 2.11371570 2.11279992 -0.00004847 0.00000000 + GZ2 / ANGSTROM -0.59000275 -0.58833041 -0.58943428 0.00000867 0.00000000 + GX3 / ANGSTROM 2.82499704 2.82525310 2.82510675 -0.00004964 0.01286710 + GY3 / ANGSTROM 0.97978275 0.97966048 0.97969219 0.00003096 0.02559234 + GZ3 / ANGSTROM 0.03260141 0.03189058 0.03231129 0.00013935 0.03540961 + GX4 / ANGSTROM 2.16518267 2.16569665 2.16543370 0.00002601 0.04454815 + GY4 / ANGSTROM 2.12351265 2.12412296 2.12373746 0.00005136 0.04874126 + GZ4 / ANGSTROM -0.43488191 -0.43425344 -0.43463298 0.00016489 0.05751695 + GX5 / ANGSTROM -3.65339645 -3.65279703 -3.65329490 0.00074933 0.07017509 + GY5 / ANGSTROM 0.93107732 0.93002555 0.93064974 0.00010313 0.07688302 + GZ5 / ANGSTROM -0.01905682 -0.01836927 -0.01886678 0.00045098 0.09819815 + GX6 / ANGSTROM 0.69034316 0.69013553 0.69020876 0.00026946 0.11241832 + GY6 / ANGSTROM -0.20327684 -0.20240855 -0.20293320 -0.00000729 0.17951869 + GZ6 / ANGSTROM 0.17421883 0.17399072 0.17406087 -0.00004873 0.20043607 + GX7 / ANGSTROM 0.04610601 0.04605023 0.04610835 -0.00020401 0.22126294 + GY7 / ANGSTROM 0.96294356 0.96456660 0.96356285 -0.00002108 0.26052053 + GZ7 / ANGSTROM -0.28616453 -0.28502866 -0.28591102 -0.00012848 0.26759103 + GX8 / ANGSTROM 0.64894410 0.64767213 0.64849720 0.00012951 0.27234584 + GY8 / ANGSTROM -2.48502220 -2.48430185 -2.48458606 -0.00033641 0.30784349 + GZ8 / ANGSTROM 0.93181365 0.93185265 0.93206941 0.00004295 0.32078768 + GX9 / ANGSTROM -1.92354745 -1.92375152 -1.92371424 0.00030968 0.34014738 + GY9 / ANGSTROM 1.16006404 1.15584873 1.15832208 0.00021468 0.35264876 + GZ9 / ANGSTROM 1.69346440 1.69675167 1.69434155 0.00096164 0.36965669 + GX10 / ANGSTROM -1.31879651 -1.31886954 -1.31885652 0.00014864 0.42591557 + GY10 / ANGSTROM -1.54662538 -1.54627768 -1.54654497 0.00005261 0.45457995 + GZ10 / ANGSTROM 0.28862589 0.28441215 0.28719082 -0.00009938 0.51947650 + GX11 / ANGSTROM 0.04332619 0.04271553 0.04309651 -0.00027473 0.57535857 + GY11 / ANGSTROM -1.49164809 -1.49085687 -1.49129545 0.00024376 0.73131369 + GZ11 / ANGSTROM 0.50379724 0.50274160 0.50351560 -0.00003445 0.85354405 + GX12 / ANGSTROM -2.26279990 -2.26266536 -2.26281966 0.00023643 1.07283917 + GY12 / ANGSTROM 1.04905282 1.04874826 1.04895678 -0.00038471 1.16224406 + GZ12 / ANGSTROM 0.52166534 0.52412626 0.52226388 -0.00080248 1.31529044 + GX13 / ANGSTROM -1.33912255 -1.33925478 -1.33913044 -0.00026422 1.65538612 + GY13 / ANGSTROM 1.02530798 1.02884570 1.02670543 0.00023377 2.10823964 + GZ13 / ANGSTROM -0.53902422 -0.53649184 -0.53829889 0.00018031 2.13929322 + GX14 / ANGSTROM -1.64153141 -1.64209852 -1.64171259 -0.00006957 2.18461902 + GY14 / ANGSTROM -2.43659451 -2.43610271 -2.43644160 -0.00009583 2.37074089 + GZ14 / ANGSTROM 0.54938453 0.54531286 0.54809324 0.00004507 3.08501936 + GX15 / ANGSTROM 2.57790445 2.57735058 2.57765961 -0.00004128 3.23421447 + GY15 / ANGSTROM -1.06381974 -1.06427965 -1.06403939 -0.00002242 3.71651153 + GZ15 / ANGSTROM 0.68998498 0.68832896 0.68920527 0.00002540 3.87063044 + GX16 / ANGSTROM 0.24270696 0.24322354 0.24300709 -0.00003332 4.15584951 + GY16 / ANGSTROM 2.98340655 2.98555269 2.98427094 0.00008271 4.49505344 + GZ16 / ANGSTROM -0.94830444 -0.94538433 -0.94718155 -0.00003110 4.80905032 + GX17 / ANGSTROM 3.90170292 3.90213335 3.90185558 0.00002986 4.99526915 + GY17 / ANGSTROM 0.98109761 0.98010957 0.98070033 -0.00005866 5.12204058 + GZ17 / ANGSTROM 0.15994622 0.15786930 0.15931940 -0.00011059 5.59921947 + GX18 / ANGSTROM 2.72589532 2.72649284 2.72623002 -0.00004447 5.61923839 + GY18 / ANGSTROM 3.02076050 3.02127018 3.02097652 -0.00000308 6.33754496 + GZ18 / ANGSTROM -0.67442093 -0.67394703 -0.67399733 -0.00008245 6.56414198 + GX19 / ANGSTROM -3.78728261 -3.79096679 -3.78871270 -0.00015933 7.05115643 + GY19 / ANGSTROM -0.07493583 -0.08276882 -0.07771974 -0.00073462 7.12533834 + GZ19 / ANGSTROM -0.43027824 -0.41321486 -0.42418285 -0.00025747 7.26340916 + GX20 / ANGSTROM -4.37397806 -4.37697999 -4.37467822 -0.00071434 7.41285219 + GY20 / ANGSTROM 1.10207525 1.11775259 1.10761468 0.00015675 7.52413598 + GZ20 / ANGSTROM 0.78073495 0.77511431 0.77904003 0.00011892 8.48587581 + GX21 / ANGSTROM -3.81311210 -3.80607488 -3.81088963 -0.00008086 8.66981819 + GY21 / ANGSTROM 1.64441342 1.63051499 1.63937217 0.00062649 9.03837447 + GZ21 / ANGSTROM -0.83234612 -0.84467464 -0.83667349 -0.00054186 11.19093870 + Convergence: 0.00000000 (line search) 0.04205343 0.00121543 (total) Geometry written to block 23 of record 700 @@ -14575,62 +14572,62 @@ NR ATOM CHARGE X Y Z - 1 C 6.00 3.952399098 -0.312691268 0.624005237 - 2 C 6.00 1.469936228 3.992193680 -1.114703976 - 3 C 6.00 5.339846685 1.851371256 0.060533930 - 4 C 6.00 4.092534247 4.013441867 -0.822240070 - 5 C 6.00 -6.905309359 1.760009279 -0.036583927 - 6 C 6.00 1.304938540 -0.384709932 0.329173890 - 7 C 6.00 0.087158761 1.819746787 -0.540665926 - 8 O 8.00 1.226709973 -4.696777015 1.763726170 - 9 O 8.00 -3.636964655 2.194042206 3.202158052 - 10 O 8.00 -2.492403450 -2.924543024 0.545011487 - 11 C 6.00 0.082125609 -2.819943062 0.953068110 - 12 C 6.00 -4.277361159 1.983873168 0.987220881 - 13 O 8.00 -2.531384527 1.938100128 -1.017367060 - 14 H 1.00 -3.101960316 -4.606810258 1.038355660 - 15 H 1.00 4.873040678 -2.011581478 1.302440315 - 16 H 1.00 0.458553694 5.639408777 -1.790875253 - 17 H 1.00 7.375133324 1.853820369 0.300924341 - 18 H 1.00 5.152295847 5.709680156 -1.274557014 - 19 H 1.00 -7.156688392 -0.141424019 -0.814774458 - 20 H 1.00 -8.268669879 2.081851564 1.474272761 - 21 H 1.00 -7.206537930 3.108440634 -1.573881390 + 1 C 6.00 3.951096758 -0.312032829 0.624153505 + 2 C 6.00 1.470121850 3.992613227 -1.113869357 + 3 C 6.00 5.338678055 1.851349929 0.061059490 + 4 C 6.00 4.092076656 4.013282182 -0.821337302 + 5 C 6.00 -6.903726841 1.758673130 -0.035653053 + 6 C 6.00 1.304305539 -0.383488177 0.328927379 + 7 C 6.00 0.087132162 1.820869889 -0.540293531 + 8 O 8.00 1.225482097 -4.695187206 1.761355921 + 9 O 8.00 -3.635293077 2.188911502 3.201841498 + 10 O 8.00 -2.492277633 -2.922546441 0.542711998 + 11 C 6.00 0.081440598 -2.818139976 0.951506596 + 12 C 6.00 -4.276109450 1.982241032 0.986935709 + 13 O 8.00 -2.530589784 1.940192072 -1.017237485 + 14 H 1.00 -3.102387185 -4.604207361 1.035746120 + 15 H 1.00 4.871070719 -2.010743041 1.302409213 + 16 H 1.00 0.459216843 5.639454774 -1.789913725 + 17 H 1.00 7.373438457 1.853255037 0.301070026 + 18 H 1.00 5.151828101 5.708818266 -1.273670370 + 19 H 1.00 -7.159629386 -0.146869027 -0.801589415 + 20 H 1.00 -8.266943752 2.093088404 1.472172308 + 21 H 1.00 -7.201537712 3.097964430 -1.581083765 Bond lengths in Bohr (Angstrom) - 1- 3 2.631668164 1- 6 2.664800108 1-15 2.047946049 2- 4 2.638940505 2- 7 2.638393206 - ( 1.392618814) ( 1.410151484) ( 1.083726374) ( 1.396467171) ( 1.396177553) + 1- 3 2.631098949 1- 6 2.664163676 1-15 2.047437247 2- 4 2.638304231 2- 7 2.637824639 + ( 1.392317599) ( 1.409814698) ( 1.083457128) ( 1.396130469) ( 1.395876680) - 2-16 2.047784120 3- 4 2.647570128 3-17 2.049435349 4-18 2.050587623 5-12 2.829205377 - ( 1.083640685) ( 1.401033771) ( 1.084514478) ( 1.085124235) ( 1.497151005) + 2-16 2.047205901 3- 4 2.646996452 3-17 2.048867634 4-18 2.050005108 5-12 2.828434821 + ( 1.083334705) ( 1.400730195) ( 1.084214056) ( 1.084815981) ( 1.496743244) - 5-19 2.069835865 5-20 2.060345189 5-21 2.066951683 6- 7 2.664439589 6-11 2.795509946 - ( 1.095309966) ( 1.090287717) ( 1.093783723) ( 1.409960705) ( 1.479320151) + 5-19 2.069597916 5-20 2.060031855 5-21 2.066578958 6- 7 2.663878846 6-11 2.794733069 + ( 1.095184049) ( 1.090121907) ( 1.093586485) ( 1.409663973) ( 1.478909045) - 7-13 2.664211034 8-11 2.343020603 9-12 2.315216054 10-11 2.608764313 10-14 1.856063332 - ( 1.409839759) ( 1.239873103) ( 1.225159570) ( 1.380498618) ( 0.982186414) + 7-13 2.663490474 8-11 2.342646619 9-12 2.314987249 10-11 2.608071944 10-14 1.855613042 + ( 1.409458455) ( 1.239675199) ( 1.225038491) ( 1.380132232) ( 0.981948130) - 12-13 2.658740752 - ( 1.406945011) + 12-13 2.658066442 + ( 1.406588181) Bond angles - 1- 3- 4 119.63916513 1- 3-17 119.96300560 1- 6- 7 117.89382032 1- 6-11 115.68510687 + 1- 3- 4 119.63913761 1- 3-17 119.96296443 1- 6- 7 117.89821986 1- 6-11 115.68268149 - 2- 4- 3 119.90581209 2- 4-18 119.72401309 2- 7- 6 120.84639934 2- 7-13 116.07881105 + 2- 4- 3 119.90707010 2- 4-18 119.71996414 2- 7- 6 120.84253518 2- 7-13 116.06956438 - 3- 1- 6 121.48775819 3- 1-15 121.06992915 3- 4-18 120.36980368 4- 2- 7 120.22320334 + 3- 1- 6 121.48501155 3- 1-15 121.07234497 3- 4-18 120.37263445 4- 2- 7 120.22406397 - 4- 2-16 121.39601671 4- 3-17 120.39758011 5-12- 9 127.61165207 5-12-13 109.62000681 + 4- 2-16 121.40274895 4- 3-17 120.39761288 5-12- 9 127.59845560 5-12-13 109.64636803 - 6- 1-15 117.44205145 6- 7-13 122.98245591 6-11- 8 124.14787027 6-11-10 115.57545408 + 6- 1-15 117.44236918 6- 7-13 122.99507389 6-11- 8 124.14862576 6-11-10 115.57892131 - 7- 2-16 118.38056215 7- 6-11 126.41793075 7-13-12 120.75024700 8-11-10 120.27149931 + 7- 2-16 118.37294922 7- 6-11 126.41588961 7-13-12 120.73686291 8-11-10 120.26707729 - 9-12-13 122.76703037 11-10-14 108.59455014 12- 5-19 108.75663356 12- 5-20 109.68950023 + 9-12-13 122.75399286 11-10-14 108.60811991 12- 5-19 108.75054189 12- 5-20 109.71275608 - 12- 5-21 110.66417755 19- 5-20 109.80574085 19- 5-21 107.57618960 20- 5-21 110.30715599 + 12- 5-21 110.67197310 19- 5-20 109.78717413 19- 5-21 107.58498589 20- 5-21 110.29136844 BASIS DATA @@ -14964,12 +14961,12 @@ NUMBER OF VALENCE ORBITALS: 60 ( 60A ) - NUCLEAR REPULSION ENERGY 778.12625767 + NUCLEAR REPULSION ENERGY 778.34075214 Eigenvalues of metric - 1 0.553E-03 0.182E-02 0.310E-02 0.449E-02 0.554E-02 0.613E-02 0.741E-02 0.905E-02 + 1 0.551E-03 0.182E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 @@ -14983,17 +14980,17 @@ Memory used in sort: 7.86 MW - SORT1 READ 43540546. AND WROTE 28883900. INTEGRALS IN 86 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 4.50 SEC - SORT2 READ 28883900. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 0.95 SEC, REAL TIME: 1.92 SEC + SORT1 READ 43540654. AND WROTE 28893450. INTEGRALS IN 86 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.81 SEC + SORT2 READ 28893450. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.34 SEC, REAL TIME: 2.21 SEC FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -15002,10 +14999,9 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 98346 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Computed new grid on record 1800.1 in CPU time 1.0 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -15026,50 +15022,749 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -648.14662495 2141.212295 -0.24045 0.51387 -0.87544 0 start - 2 0.000D+00 0.152D-04 -648.14662697 2141.211921 -0.24029 0.51383 -0.87518 1 diag - 3 0.266D-04 0.191D-05 -648.14662696 2141.211591 -0.24056 0.51387 -0.87618 2 diag - 4 0.552D-05 0.353D-05 -648.14662700 2141.212137 -0.24030 0.51383 -0.87537 3 diag - 5 0.347D-05 0.320D-06 -648.14662700 2141.211898 -0.24036 0.51383 -0.87544 4 diag - 6 0.581D-06 0.187D-06 -648.14662700 2141.212085 -0.24030 0.51385 -0.87541 0 orth + 1 0.000D+00 0.000D+00 -648.49575543 2141.685783 -0.24047 0.51516 -0.87555 0 start + 2 0.000D+00 0.595D-04 -648.49578712 2141.694649 -0.24088 0.51476 -0.87571 1 diag + 3 0.106D-03 0.739D-05 -648.49578730 2141.689418 -0.24123 0.51462 -0.87561 2 diag + 4 0.184D-04 0.788D-05 -648.49578752 2141.689421 -0.24142 0.51503 -0.87574 3 diag + 5 0.898D-05 0.225D-05 -648.49578754 2141.691808 -0.24097 0.51468 -0.87566 4 diag + 6 0.313D-05 0.984D-06 -648.49578754 2141.691538 -0.24120 0.51485 -0.87573 5 diag + 7 0.122D-05 0.378D-06 -648.49578754 2141.691332 -0.24114 0.51480 -0.87568 6 diag + 8 0.384D-06 0.515D-07 -648.49578754 2141.691244 -0.24117 0.51482 -0.87572 0 orth + + Final occupancy: 47 + + !RKS STATE 1.1 Energy -648.495787539597 + Nuclear energy 778.34075214 + One-electron energy -2428.00661722 + Two-electron energy 1070.84562202 + SCF exchange energy -82.22891821 Factor= 0.2000 + Density functional -69.67554448 B88=-82.68136460 DIRAC=-74.58984191 LYP= -3.26397429 VWN3= -8.07344969 + Virial quotient -1.00563782 + !RKS STATE 1.1 Dipole moment -0.24116501 0.51482042 -0.87572074 + Dipole moment /Debye -0.61294016 1.30845727 -2.22571432 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -19.201840 -19.198992 -19.151334 -19.150862 -10.341578 -10.337262 -10.276097 -10.225864 -10.213784 -10.209806 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 + -10.207875 -10.205402 -10.198547 -1.123451 -1.113951 -1.039850 -1.030448 -0.882227 -0.792082 -0.786074 + + 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 + -0.751317 -0.683826 -0.647302 -0.613775 -0.591663 -0.532195 -0.510124 -0.498687 -0.486356 -0.473386 + + 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 + -0.471193 -0.460039 -0.453745 -0.450243 -0.418171 -0.408974 -0.403861 -0.393476 -0.383369 -0.369189 + + 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 + -0.363936 -0.325371 -0.313527 -0.288608 -0.284596 -0.273489 -0.260807 -0.064561 -0.019905 + + HOMO 47.1 -0.260807 = -7.0969eV + LUMO 48.1 -0.064561 = -1.7568eV + LUMO-HOMO 0.196247 = 5.3401eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID + + 2 6 1.29 200 700 1000 520 1800 2100 + OPTIONS GEOM BASIS MCVARS GRID RKS + + PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS + CPU TIMES * 2233.78 37.69 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 35.60 + REAL TIME * 2566.36 SEC + DISK USED * 502.79 MB + ********************************************************************************************************************************** + + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2233.6 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 + 21 -648.49578691 -648.49578533 0.00000158 0.00024582 0.00033534 0.00000588 0.04260691 0.06484746 0.01415088 + 22 -648.49578533 -648.49578754 -0.00000221 0.00071433 0.00121453 0.00002131 0.02769710 0.04205343 0.00917681 + + ********************************************************************************************************************************** + + Current geometry (xyz format, in Angstrom) + + 21 + KS-SCF000/6-31G ENERGY=-648.49578754 + C 2.0908303548 -0.1651206616 0.3302878096 + C 0.7779549775 2.1127999238 -0.5894342776 + C 2.8251067531 0.9796921880 0.0323112906 + C 2.1654337038 2.1237374639 -0.4346329810 + C -3.6532949014 0.9306497384 -0.0188667832 + C 0.6902087646 -0.2029332034 0.1740608721 + C 0.0461083545 0.9635628460 -0.2859110230 + O 0.6484971957 -2.4845860613 0.9320694104 + O -1.9237142446 1.1583220796 1.6943415475 + O -1.3188565218 -1.5465449690 0.2871908206 + C 0.0430965085 -1.4912954473 0.5035156048 + C -2.2628196644 1.0489567770 0.5222638837 + O -1.3391304390 1.0267054258 -0.5382988933 + H -1.6417125916 -2.4364416011 0.5480932411 + H 2.5776596078 -1.0640393907 0.6892052724 + H 0.2430070876 2.9842709377 -0.9471815493 + H 3.9018555835 0.9807003283 0.1593193961 + H 2.7262300157 3.0209765168 -0.6739973314 + H -3.7887126958 -0.0777197418 -0.4241828494 + H -4.3746782218 1.1076146798 0.7790400332 + H -3.8108896267 1.6393721708 -0.8366734942 + + ********************************************************************************************************************************** +1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh + + Orbitals from record 2100.2 + + Number of closed-shell orbitals: 47 ( 47 ) + Number of occupied orbitals: 47 ( 47 ) + + Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED + + + DFT GRADIENT, EXFAC= 0.200 + + RKS GRADIENT FOR STATE 1.1 + + Atom dE/dx dE/dy dE/dz + + 1 -0.000010034 -0.000021573 -0.000010522 + 2 0.000007410 -0.000017086 0.000005694 + 3 -0.000009077 0.000016445 0.000052378 + 4 0.000006423 0.000012838 0.000054871 + 5 0.000047993 0.000069104 0.000034023 + 6 0.000033216 -0.000010556 -0.000016565 + 7 -0.000025443 0.000004636 -0.000032029 + 8 0.000010574 -0.000044172 -0.000011578 + 9 0.000034653 0.000078239 0.000088237 + 10 0.000030035 -0.000005298 -0.000007037 + 11 -0.000040343 0.000031091 -0.000004950 + 12 -0.000050642 -0.000189321 -0.000105900 + 13 -0.000032281 0.000062459 0.000089885 + 14 -0.000013818 -0.000009762 -0.000003536 + 15 -0.000005710 -0.000008890 -0.000001488 + 16 0.000004655 0.000017237 -0.000003277 + 17 0.000006560 -0.000019829 -0.000032930 + 18 0.000001373 -0.000009652 -0.000021688 + 19 0.000009045 -0.000065875 -0.000038577 + 20 -0.000054785 0.000013314 -0.000006688 + 21 0.000050195 0.000096650 -0.000028322 + + Nuclear force contribution to virial = 0.000574646 + Reading points 1 to 23 from record 700.2, wavefunction type=KS-SCF000 + + Making model hessian for cartesian coordinates + BFGS update of hessian using 5 points + + Quadratic Steepest Descent - Minimum Search + + Optimization point 23 + + Variable Last Current Next Gradient Hessian + E(KS-SCF000) / Hartree -648.49578533 -648.49578754 0.00000000 + GX1 / ANGSTROM 2.09077365 2.09083035 2.09083140 -0.00001896 -0.00000000 + GY1 / ANGSTROM -0.16505787 -0.16512066 -0.16511058 -0.00004077 -0.00000000 + GZ1 / ANGSTROM 0.32982343 0.33028781 0.33022275 -0.00001988 -0.00000000 + GX2 / ANGSTROM 0.77814127 0.77795498 0.77800714 0.00001400 0.00000000 + GY2 / ANGSTROM 2.11371570 2.11279992 2.11284813 -0.00003229 0.00000000 + GZ2 / ANGSTROM -0.58833041 -0.58943428 -0.58944668 0.00001076 0.00000000 + GX3 / ANGSTROM 2.82525310 2.82510675 2.82513037 -0.00001715 0.01286606 + GY3 / ANGSTROM 0.97966048 0.97969219 0.97969301 0.00003108 0.02559393 + GZ3 / ANGSTROM 0.03189058 0.03231129 0.03229594 0.00009898 0.03541885 + GX4 / ANGSTROM 2.16569665 2.16543370 2.16547619 0.00001214 0.04460086 + GY4 / ANGSTROM 2.12412296 2.12373746 2.12377367 0.00002426 0.04875355 + GZ4 / ANGSTROM -0.43425344 -0.43463298 -0.43459794 0.00010369 0.05751882 + GX5 / ANGSTROM -3.65279703 -3.65329490 -3.65331627 0.00009069 0.07023775 + GY5 / ANGSTROM 0.93002555 0.93064974 0.93062026 0.00013059 0.07690010 + GZ5 / ANGSTROM -0.01836927 -0.01886678 -0.01883578 0.00006429 0.09832374 + GX6 / ANGSTROM 0.69013553 0.69020876 0.69019731 0.00006277 0.11247563 + GY6 / ANGSTROM -0.20240855 -0.20293320 -0.20289124 -0.00001995 0.17953791 + GZ6 / ANGSTROM 0.17399072 0.17406087 0.17402144 -0.00003130 0.20100184 + GX7 / ANGSTROM 0.04605023 0.04610835 0.04614036 -0.00004808 0.22146367 + GY7 / ANGSTROM 0.96456660 0.96356285 0.96359906 0.00000876 0.26092465 + GZ7 / ANGSTROM -0.28502866 -0.28591102 -0.28599194 -0.00006053 0.26760686 + GX8 / ANGSTROM 0.64767213 0.64849720 0.64836769 0.00001998 0.27238560 + GY8 / ANGSTROM -2.48430185 -2.48458606 -2.48445385 -0.00008347 0.30793171 + GZ8 / ANGSTROM 0.93185265 0.93206941 0.93226103 -0.00002188 0.32105663 + GX9 / ANGSTROM -1.92375152 -1.92371424 -1.92363255 0.00006549 0.34020695 + GY9 / ANGSTROM 1.15584873 1.15832208 1.15783830 0.00014785 0.35351107 + GZ9 / ANGSTROM 1.69675167 1.69434155 1.69421792 0.00016674 0.36974941 + GX10 / ANGSTROM -1.31886954 -1.31885652 -1.31889774 0.00005676 0.42655204 + GY10 / ANGSTROM -1.54627768 -1.54654497 -1.54645909 -0.00001001 0.45613644 + GZ10 / ANGSTROM 0.28441215 0.28719082 0.28701056 -0.00001330 0.52021224 + GX11 / ANGSTROM 0.04271553 0.04309651 0.04304063 -0.00007624 0.57541665 + GY11 / ANGSTROM -1.49085687 -1.49129545 -1.49120910 0.00005875 0.73144318 + GZ11 / ANGSTROM 0.50274160 0.50351560 0.50352957 -0.00000935 0.85390891 + GX12 / ANGSTROM -2.26266536 -2.26281966 -2.26277518 -0.00009570 1.07370362 + GY12 / ANGSTROM 1.04874826 1.04895678 1.04885945 -0.00035776 1.16240075 + GZ12 / ANGSTROM 0.52412626 0.52226388 0.52212702 -0.00020012 1.31556223 + GX13 / ANGSTROM -1.33925478 -1.33913044 -1.33909065 -0.00006100 1.65620766 + GY13 / ANGSTROM 1.02884570 1.02670543 1.02675344 0.00011803 2.10919533 + GZ13 / ANGSTROM -0.53649184 -0.53829889 -0.53844049 0.00016986 2.13942146 + GX14 / ANGSTROM -1.64209852 -1.64171259 -1.64178792 -0.00002611 2.18473473 + GY14 / ANGSTROM -2.43610271 -2.43644160 -2.43632901 -0.00001845 2.37070563 + GZ14 / ANGSTROM 0.54531286 0.54809324 0.54794346 -0.00000668 3.08527822 + GX15 / ANGSTROM 2.57735058 2.57765961 2.57764350 -0.00001079 3.23464988 + GY15 / ANGSTROM -1.06427965 -1.06403939 -1.06404721 -0.00001680 3.71783987 + GZ15 / ANGSTROM 0.68832896 0.68920527 0.68911781 -0.00000281 3.87695883 + GX16 / ANGSTROM 0.24322354 0.24300709 0.24306533 0.00000880 4.15612262 + GY16 / ANGSTROM 2.98555269 2.98427094 2.98433547 0.00003257 4.50344381 + GZ16 / ANGSTROM -0.94538433 -0.94718155 -0.94714918 -0.00000619 4.80985350 + GX17 / ANGSTROM 3.90213335 3.90185558 3.90186713 0.00001240 4.99610844 + GY17 / ANGSTROM 0.98010957 0.98070033 0.98070571 -0.00003747 5.12317110 + GZ17 / ANGSTROM 0.15786930 0.15931940 0.15939976 -0.00006223 5.59985841 + GX18 / ANGSTROM 2.72649284 2.72623002 2.72628766 0.00000260 5.61966253 + GY18 / ANGSTROM 3.02127018 3.02097652 3.02105182 -0.00001824 6.33771066 + GZ18 / ANGSTROM -0.67394703 -0.67399733 -0.67377971 -0.00004098 6.56440520 + GX19 / ANGSTROM -3.79096679 -3.78871270 -3.78900914 0.00001709 7.05251986 + GY19 / ANGSTROM -0.08276882 -0.07771974 -0.07794787 -0.00012448 7.12575370 + GZ19 / ANGSTROM -0.41321486 -0.42418285 -0.42351815 -0.00007290 7.26385014 + GX20 / ANGSTROM -4.37697999 -4.37467822 -4.37445839 -0.00010353 7.41407768 + GY20 / ANGSTROM 1.11775259 1.10761468 1.10817628 0.00002516 7.53211480 + GZ20 / ANGSTROM 0.77511431 0.77904003 0.77915200 -0.00001264 8.48738394 + GX21 / ANGSTROM -3.80607488 -3.81088963 -3.81090688 0.00009485 8.67281942 + GY21 / ANGSTROM 1.63051499 1.63937217 1.63887334 0.00018264 9.04067347 + GZ21 / ANGSTROM -0.84467464 -0.83667349 -0.83701939 -0.00005352 11.19337900 + Convergence: 0.00000000 (line search) 0.00261153 0.00035632 (total) + + Geometry written to block 24 of record 700 + + Running procedure=RUNDFT + + + Recomputing integrals since geometry changed + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 24 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 3.951098729 -0.312013771 0.624030561 + 2 C 6.00 1.470220421 3.992704326 -1.113892796 + 3 C 6.00 5.338722690 1.851351482 0.061030486 + 4 C 6.00 4.092156951 4.013350596 -0.821271079 + 5 C 6.00 -6.903767218 1.758617420 -0.035594460 + 6 C 6.00 1.304283883 -0.383408874 0.328852861 + 7 C 6.00 0.087192651 1.820938325 -0.540446452 + 8 O 8.00 1.225237366 -4.694937354 1.761718026 + 9 O 8.00 -3.635138702 2.187997300 3.201607875 + 10 O 8.00 -2.492355520 -2.922384145 0.542371353 + 11 C 6.00 0.081335004 -2.817976798 0.951532981 + 12 C 6.00 -4.276025396 1.982057116 0.986677071 + 13 O 8.00 -2.530514586 1.940282802 -1.017505056 + 14 H 1.00 -3.102529532 -4.603994594 1.035463081 + 15 H 1.00 4.871040284 -2.010757822 1.302243938 + 16 H 1.00 0.459326901 5.639576728 -1.789852556 + 17 H 1.00 7.373460281 1.853265200 0.301221894 + 18 H 1.00 5.151937042 5.708960563 -1.273259125 + 19 H 1.00 -7.160189575 -0.147300120 -0.800333323 + 20 H 1.00 -8.266528339 2.094149666 1.472383886 + 21 H 1.00 -7.201570319 3.097021770 -1.581737407 + + Bond lengths in Bohr (Angstrom) + + 1- 3 2.631086955 1- 6 2.664180167 1-15 2.047436739 2- 4 2.638295833 2- 7 2.637835113 + ( 1.392311251) ( 1.409823425) ( 1.083456859) ( 1.396126026) ( 1.395882223) + + 2-16 2.047197112 3- 4 2.647002524 3-17 2.048866184 4-18 2.050004926 5-12 2.828425615 + ( 1.083330054) ( 1.400733408) ( 1.084213289) ( 1.084815885) ( 1.496738373) + + 5-19 2.069565080 5-20 2.060023896 5-21 2.066535968 6- 7 2.663857905 6-11 2.794719211 + ( 1.095166673) ( 1.090117696) ( 1.093563736) ( 1.409652891) ( 1.478901712) + + 7-13 2.663497549 8-11 2.342625311 9-12 2.314965569 10-11 2.608102192 10-14 1.855603804 + ( 1.409462199) ( 1.239663924) ( 1.225027019) ( 1.380148239) ( 0.981943242) + + 12-13 2.658063031 + ( 1.406586376) + + Bond angles + + 1- 3- 4 119.63889525 1- 3-17 119.96307047 1- 6- 7 117.89759426 1- 6-11 115.68349088 + + 2- 4- 3 119.90693501 2- 4-18 119.72103733 2- 7- 6 120.84291542 2- 7-13 116.06959862 + + 3- 1- 6 121.48561684 3- 1-15 121.07203460 3- 4-18 120.37167549 4- 2- 7 120.22415427 + + 4- 2-16 121.40330858 4- 3-17 120.39776771 5-12- 9 127.59236161 5-12-13 109.65364141 + + 6- 1-15 117.44208050 6- 7-13 122.99480511 6-11- 8 124.14913431 6-11-10 115.57791785 + + 7- 2-16 118.37230403 7- 6-11 126.41569953 7-13-12 120.73385272 8-11-10 120.26756044 + + 9-12-13 122.75289711 11-10-14 108.60725119 12- 5-19 108.74853843 12- 5-20 109.70336735 + + 12- 5-21 110.67903484 19- 5-20 109.78720980 19- 5-21 107.58516630 20- 5-21 110.29559944 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 2.1 A 1 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 3.1 A 1 1s 0.168714 1.000000 + 4.1 A 1 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 5.1 A 1 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 6.1 A 1 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 7.1 A 1 2px 0.168714 1.000000 + 8.1 A 1 2py 0.168714 1.000000 + 9.1 A 1 2pz 0.168714 1.000000 + 10.1 A 2 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 11.1 A 2 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 12.1 A 2 1s 0.168714 1.000000 + 13.1 A 2 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 14.1 A 2 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 15.1 A 2 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 16.1 A 2 2px 0.168714 1.000000 + 17.1 A 2 2py 0.168714 1.000000 + 18.1 A 2 2pz 0.168714 1.000000 + 19.1 A 3 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 20.1 A 3 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 21.1 A 3 1s 0.168714 1.000000 + 22.1 A 3 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 23.1 A 3 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 24.1 A 3 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 25.1 A 3 2px 0.168714 1.000000 + 26.1 A 3 2py 0.168714 1.000000 + 27.1 A 3 2pz 0.168714 1.000000 + 28.1 A 4 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 29.1 A 4 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 30.1 A 4 1s 0.168714 1.000000 + 31.1 A 4 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 32.1 A 4 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 33.1 A 4 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 34.1 A 4 2px 0.168714 1.000000 + 35.1 A 4 2py 0.168714 1.000000 + 36.1 A 4 2pz 0.168714 1.000000 + 37.1 A 5 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 38.1 A 5 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 39.1 A 5 1s 0.168714 1.000000 + 40.1 A 5 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 41.1 A 5 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 42.1 A 5 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 43.1 A 5 2px 0.168714 1.000000 + 44.1 A 5 2py 0.168714 1.000000 + 45.1 A 5 2pz 0.168714 1.000000 + 46.1 A 6 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 47.1 A 6 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 48.1 A 6 1s 0.168714 1.000000 + 49.1 A 6 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 50.1 A 6 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 51.1 A 6 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 52.1 A 6 2px 0.168714 1.000000 + 53.1 A 6 2py 0.168714 1.000000 + 54.1 A 6 2pz 0.168714 1.000000 + 55.1 A 7 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 56.1 A 7 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 57.1 A 7 1s 0.168714 1.000000 + 58.1 A 7 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 59.1 A 7 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 60.1 A 7 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 61.1 A 7 2px 0.168714 1.000000 + 62.1 A 7 2py 0.168714 1.000000 + 63.1 A 7 2pz 0.168714 1.000000 + 64.1 A 8 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 65.1 A 8 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 66.1 A 8 1s 0.270006 1.000000 + 67.1 A 8 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 68.1 A 8 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 69.1 A 8 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 70.1 A 8 2px 0.270006 1.000000 + 71.1 A 8 2py 0.270006 1.000000 + 72.1 A 8 2pz 0.270006 1.000000 + 73.1 A 9 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 74.1 A 9 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 75.1 A 9 1s 0.270006 1.000000 + 76.1 A 9 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 77.1 A 9 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 78.1 A 9 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 79.1 A 9 2px 0.270006 1.000000 + 80.1 A 9 2py 0.270006 1.000000 + 81.1 A 9 2pz 0.270006 1.000000 + 82.1 A 10 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 83.1 A 10 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 84.1 A 10 1s 0.270006 1.000000 + 85.1 A 10 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 86.1 A 10 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 87.1 A 10 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 88.1 A 10 2px 0.270006 1.000000 + 89.1 A 10 2py 0.270006 1.000000 + 90.1 A 10 2pz 0.270006 1.000000 + 91.1 A 11 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 92.1 A 11 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 93.1 A 11 1s 0.168714 1.000000 + 94.1 A 11 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 95.1 A 11 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 96.1 A 11 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 97.1 A 11 2px 0.168714 1.000000 + 98.1 A 11 2py 0.168714 1.000000 + 99.1 A 11 2pz 0.168714 1.000000 + 100.1 A 12 1s 3047.524900 0.001835 + 457.369520 0.014037 + 103.948680 0.068843 + 29.210155 0.232184 + 9.286663 0.467941 + 3.163927 0.362312 + 101.1 A 12 1s 7.868272 -0.119332 + 1.881288 -0.160854 + 0.544249 1.143456 + 102.1 A 12 1s 0.168714 1.000000 + 103.1 A 12 2px 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 104.1 A 12 2py 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 105.1 A 12 2pz 7.868272 0.068999 + 1.881288 0.316424 + 0.544249 0.744308 + 106.1 A 12 2px 0.168714 1.000000 + 107.1 A 12 2py 0.168714 1.000000 + 108.1 A 12 2pz 0.168714 1.000000 + 109.1 A 13 1s 5484.671700 0.001831 + 825.234950 0.013950 + 188.046960 0.068445 + 52.964500 0.232714 + 16.897570 0.470193 + 5.799635 0.358521 + 110.1 A 13 1s 15.539616 -0.110778 + 3.599934 -0.148026 + 1.013762 1.130767 + 111.1 A 13 1s 0.270006 1.000000 + 112.1 A 13 2px 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 113.1 A 13 2py 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 114.1 A 13 2pz 15.539616 0.070874 + 3.599934 0.339753 + 1.013762 0.727159 + 115.1 A 13 2px 0.270006 1.000000 + 116.1 A 13 2py 0.270006 1.000000 + 117.1 A 13 2pz 0.270006 1.000000 + 118.1 A 14 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 119.1 A 14 1s 0.161278 1.000000 + 120.1 A 15 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 121.1 A 15 1s 0.161278 1.000000 + 122.1 A 16 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 123.1 A 16 1s 0.161278 1.000000 + 124.1 A 17 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 125.1 A 17 1s 0.161278 1.000000 + 126.1 A 18 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 127.1 A 18 1s 0.161278 1.000000 + 128.1 A 19 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 129.1 A 19 1s 0.161278 1.000000 + 130.1 A 20 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 131.1 A 20 1s 0.161278 1.000000 + 132.1 A 21 1s 18.731137 0.033495 + 2.825394 0.234727 + 0.640122 0.813757 + 133.1 A 21 1s 0.161278 1.000000 + + NUCLEAR CHARGE: 94 + NUMBER OF PRIMITIVE AOS: 318 + NUMBER OF SYMMETRY AOS: 318 + NUMBER OF CONTRACTIONS: 133 ( 133A ) + NUMBER OF CORE ORBITALS: 13 ( 13A ) + NUMBER OF VALENCE ORBITALS: 60 ( 60A ) + + + NUCLEAR REPULSION ENERGY 778.34948262 + + + Eigenvalues of metric + + 1 0.551E-03 0.181E-02 0.309E-02 0.448E-02 0.553E-02 0.612E-02 0.739E-02 0.904E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 127.926 MB (compressed) written to integral file ( 36.8%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 39707416. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 7305795 RECORD LENGTH: 524288 + + Memory used in sort: 7.86 MW + + SORT1 READ 43540654. AND WROTE 28893779. INTEGRALS IN 86 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 2.86 SEC + SORT2 READ 28893779. AND WROTE 39707416. INTEGRALS IN 488 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 2.22 SEC + + FILE SIZES: FILE 1: 136.5 MBYTE, FILE 4: 360.7 MBYTE, TOTAL: 497.2 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN3 Factor: 0.1900 + + Computed new grid on record 1800.1 in CPU time 1.0 + 111342 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-08 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + Number of closed-shell orbitals: 47 ( 47 ) + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -648.49578751 2141.708706 -0.24116 0.51499 -0.87558 0 start + 2 0.000D+00 0.469D-05 -648.49578770 2141.709041 -0.24111 0.51492 -0.87553 1 diag + 3 0.896D-05 0.662D-06 -648.49578770 2141.708699 -0.24124 0.51499 -0.87584 2 diag + 4 0.177D-05 0.116D-05 -648.49578770 2141.708893 -0.24113 0.51495 -0.87556 3 diag + 5 0.117D-05 0.176D-06 -648.49578770 2141.708855 -0.24116 0.51495 -0.87561 4 diag + 6 0.254D-06 0.108D-06 -648.49578770 2141.708926 -0.24114 0.51495 -0.87560 5 diag + 7 0.109D-06 0.215D-07 -648.49578770 2141.708890 -0.24115 0.51495 -0.87561 6 diag + 8 0.332D-07 0.117D-07 -648.49578770 2141.708905 -0.24114 0.51494 -0.87560 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.146626995532 - Nuclear energy 778.12625767 - One-electron energy -2427.55717811 - Two-electron energy 1070.60604269 - SCF exchange energy -82.22303653 Factor= 0.2000 - Density functional -69.32174924 B88=-82.67589700 DIRAC=-74.58438094 LYP= -3.26374025 VWN5= -6.23538592 - Virial quotient -1.00514166 - !RKS STATE 1.1 Dipole moment -0.24029744 0.51384548 -0.87540741 - Dipole moment /Debye -0.61073516 1.30597939 -2.22491798 + !RKS STATE 1.1 Energy -648.495787701911 + Nuclear energy 778.34948262 + One-electron energy -2428.02414526 + Two-electron energy 1070.85445268 + SCF exchange energy -82.22896131 Factor= 0.2000 + Density functional -69.67557774 B88=-82.68140154 DIRAC=-74.58988276 LYP= -3.26397779 VWN3= -8.07345263 + Virial quotient -1.00563756 + !RKS STATE 1.1 Dipole moment -0.24113956 0.51494349 -0.87560217 + Dipole moment /Debye -0.61287548 1.30877008 -2.22541297 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 - -19.198193 -19.195291 -19.147809 -19.147323 -10.337841 -10.333516 -10.272429 -10.222239 -10.210192 -10.206189 + -19.201831 -19.198992 -19.151334 -19.150869 -10.341575 -10.337253 -10.276093 -10.225861 -10.213782 -10.209806 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 - -10.204284 -10.201806 -10.194937 -1.119710 -1.110225 -1.036236 -1.026815 -0.878586 -0.788469 -0.782452 + -10.207872 -10.205402 -10.198542 -1.123449 -1.113952 -1.039852 -1.030452 -0.882225 -0.792081 -0.786069 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 - -0.747731 -0.680186 -0.643682 -0.610159 -0.588028 -0.528615 -0.506528 -0.495115 -0.482769 -0.469810 + -0.751320 -0.683825 -0.647299 -0.613773 -0.591659 -0.532193 -0.510124 -0.498693 -0.486357 -0.473382 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 - -0.467653 -0.456478 -0.450171 -0.446698 -0.414707 -0.405443 -0.400319 -0.389936 -0.379844 -0.365704 + -0.471193 -0.460040 -0.453743 -0.450241 -0.418173 -0.408974 -0.403863 -0.393475 -0.383368 -0.369189 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 - -0.360393 -0.321821 -0.309980 -0.285120 -0.281136 -0.270021 -0.257339 -0.061160 -0.016511 + -0.363934 -0.325372 -0.313527 -0.288609 -0.284595 -0.273487 -0.260808 -0.064559 -0.019907 - HOMO 47.1 -0.257339 = -7.0025eV - LUMO 48.1 -0.061160 = -1.6643eV - LUMO-HOMO 0.196178 = 5.3383eV + HOMO 47.1 -0.260808 = -7.0969eV + LUMO 48.1 -0.064559 = -1.7567eV + LUMO-HOMO 0.196248 = 5.3402eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.63 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -15078,61 +15773,62 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS - CPU TIMES * 1303.77 20.01 22.08 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 - REAL TIME * 1771.45 SEC + CPU TIMES * 2333.24 37.75 37.69 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 + REAL TIME * 2672.92 SEC DISK USED * 502.79 MB ********************************************************************************************************************************** - PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 1303.7 SEC - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 - 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 - 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 - 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 - 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 - 21 -648.14664670 -648.14662754 0.00001916 0.00037523 0.00131404 0.00002305 0.02108920 0.04341371 0.00947365 - 22 -648.14662754 -648.14662700 0.00000054 0.00023990 0.00038033 0.00000667 0.00734407 0.01140274 0.00248828 + PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 2333.1 SEC + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 + 21 -648.49578691 -648.49578533 0.00000158 0.00024582 0.00033534 0.00000588 0.04260691 0.06484746 0.01415088 + 22 -648.49578533 -648.49578754 -0.00000221 0.00071433 0.00121453 0.00002131 0.02769710 0.04205343 0.00917681 + 23 -648.49578754 -648.49578770 -0.00000016 0.00018392 0.00035285 0.00000619 0.00149942 0.00261153 0.00056988 ********************************************************************************************************************************** Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14662700 - C 2.0915195235 -0.1654690923 0.3302093499 - C 0.7778567506 2.1125779093 -0.5898759390 - C 2.8257251655 0.9797034739 0.0320331762 - C 2.1656758505 2.1238219656 -0.4351107053 - C -3.6541323338 0.9313567981 -0.0193593806 - C 0.6905437347 -0.2035797281 0.1741913204 - C 0.0461224298 0.9629685260 -0.2861080856 - O 0.6491469599 -2.4854273521 0.9333236923 - O -1.9245988056 1.1610371312 1.6945090605 - O -1.3189231015 -1.5476015152 0.2884076576 - C 0.0434590008 -1.4922495989 0.5043419223 - C -2.2634820402 1.0498204658 0.5224147905 - O -1.3395509989 1.0255984168 -0.5383674615 - H -1.6414867025 -2.4378189947 0.5494741502 - H 2.5787020651 -1.0644830723 0.6892217307 - H 0.2426561639 2.9842465969 -0.9476903681 - H 3.9027524686 0.9809994890 0.1592423029 - H 2.7264775361 3.0214326091 -0.6744665232 - H -3.7871563891 -0.0748383678 -0.4311600737 - H -4.3755916487 1.1016684004 0.7801515448 - H -3.8135356284 1.6449159390 -0.8328621614 + KS-SCF000/6-31G ENERGY=-648.49578770 + C 2.0908313977 -0.1651105764 0.3302227507 + C 0.7780071390 2.1128481313 -0.5894466811 + C 2.8251303728 0.9796930103 0.0322959422 + C 2.1654761941 2.1237736673 -0.4345979372 + C -3.6533162677 0.9306202578 -0.0188357770 + C 0.6901973050 -0.2028912379 0.1740214392 + C 0.0461403637 0.9635990606 -0.2859919450 + O 0.6483676895 -2.4844538455 0.9322610283 + O -1.9236325524 1.1578383045 1.6942179197 + O -1.3188977379 -1.5464590854 0.2870105588 + C 0.0430406303 -1.4912090971 0.5035295671 + C -2.2627751848 1.0488594526 0.5221270184 + O -1.3390906460 1.0267534378 -0.5384404859 + H -1.6417879187 -2.4363290093 0.5479434633 + H 2.5776435022 -1.0640472121 0.6891178128 + H 0.2430653273 2.9843354727 -0.9471491799 + H 3.9018671324 0.9807057062 0.1593997614 + H 2.7262876649 3.0210518172 -0.6737797102 + H -3.7890091351 -0.0779478663 -0.4235181543 + H -4.3744583943 1.1081762754 0.7791519953 + H -3.8109068821 1.6388733364 -0.8370193866 ********************************************************************************************************************************** diff --git a/kml-molpro-2012.1/b3lyp/aspirin.out b/kml-molpro-2012.1/b3lyp/aspirin.out index 9feb503..104d6dd 100644 --- a/kml-molpro-2012.1/b3lyp/aspirin.out +++ b/kml-molpro-2012.1/b3lyp/aspirin.out @@ -1,8 +1,8 @@ - Primary working directories : /lustre/scratch/tmp/pbs.5855601.nova - Secondary working directories : /lustre/scratch/tmp/pbs.5855601.nova + Primary working directories : /lustre/scratch/tmp/pbs.5868449.nova + Secondary working directories : /lustre/scratch/tmp/pbs.5868449.nova Wavefunction directory : /home/langner/wfu/ - Main file repository : /lustre/scratch/tmp/pbs.5855601.nova/ + Main file repository : /lustre/scratch/tmp/pbs.5868449.nova/ SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a ARCHNAME : Linux/x86_64 @@ -12,7 +12,7 @@ id : dmwwroc Nodes nprocs - wn448 1 + wn454 1 Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df @@ -45,11 +45,11 @@ H, -3.812960000, 1.765760000, -0.733320000 } optg,procedure=rundft - rundft={ks,b3lyp} + rundft={ks,b3lyp3} Variables initialized (774), CPU time= 0.01 sec - Commands initialized (547), CPU time= 0.00 sec, 516 directives. - Default parameters read. Elapsed time= 0.37 sec + Commands initialized (547), CPU time= 0.01 sec, 516 directives. + Default parameters read. Elapsed time= 0.36 sec Checking input... Passed @@ -64,7 +64,7 @@ ********************************************************************************************************************************** LABEL * aspirin qmspeedtest - Linux-2.6.18-348.3.1.el5/wn448(x86_64) 64 bit serial version DATE: 06-Jan-14 TIME: 08:38:24 + Linux-2.6.18-348.3.1.el5/wn454(x86_64) 64 bit serial version DATE: 07-Jan-14 TIME: 23:48:48 ********************************************************************************************************************************** SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a @@ -519,8 +519,8 @@ Memory used in sort: 7.86 MW - SORT1 READ 43501814. AND WROTE 27509400. INTEGRALS IN 81 RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.86 SEC - SORT2 READ 27509400. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 0.87 SEC, REAL TIME: 1.53 SEC + SORT1 READ 43501814. AND WROTE 27509400. INTEGRALS IN 81 RECORDS. CPU TIME: 1.27 SEC, REAL TIME: 2.65 SEC + SORT2 READ 27509400. AND WROTE 39707416. INTEGRALS IN 428 RECORDS. CPU TIME: 1.40 SEC, REAL TIME: 2.37 SEC FILE SIZES: FILE 1: 120.8 MBYTE, FILE 4: 339.8 MBYTE, TOTAL: 460.5 MBYTE @@ -535,16 +535,16 @@ T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT - CPU TIMES * 8.59 8.49 - REAL TIME * 12.18 SEC + CPU TIMES * 14.65 14.47 + REAL TIME * 19.03 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** - Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Density functional group B3LYP3=B88+DIRAC+LYP+VWN3 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 - Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Functional: VWN3(Automatically generated (new) VWN3) Gradient terms: 0 Use grid at 1800.2 @@ -553,10 +553,10 @@ Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 - Functional: VWN5 Factor: 0.1900 + Functional: VWN3 Factor: 0.1900 - Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96836 points in CPU time 1.2 - Computed new grid on record 1800.1 in CPU time 1.8 + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 96836 points in CPU time 2.2 + Computed new grid on record 1800.1 in CPU time 3.2 111342 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 @@ -583,31 +583,31 @@ Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. - 1 0.000D+00 0.000D+00 -647.80853307 2168.258610 -1.13121 0.59483 -1.68414 0 start - 2 0.000D+00 0.931D-02 -647.20793890 2138.415612 2.41298 0.09274 2.09896 1 diag - 3 0.290D-01 0.166D-01 -648.06045777 2142.138357 -0.89876 0.60438 -1.83600 2 diag - 4 0.206D-01 0.462D-02 -648.13495645 2149.703006 -0.05416 0.44863 -0.66598 3 diag - 5 0.538D-02 0.884D-03 -648.13695746 2150.153153 -0.16335 0.49830 -0.81342 4 diag - 6 0.103D-02 0.360D-03 -648.13740403 2149.896709 -0.15721 0.46115 -0.78693 5 diag - 7 0.488D-03 0.904D-04 -648.13743451 2149.809284 -0.16090 0.48149 -0.80211 6 diag - 8 0.123D-03 0.260D-04 -648.13743686 2149.799898 -0.16379 0.47382 -0.80015 7 diag - 9 0.393D-04 0.109D-04 -648.13743730 2149.811235 -0.16369 0.47517 -0.80278 8 diag - 10 0.150D-04 0.322D-05 -648.13743733 2149.811485 -0.16393 0.47615 -0.80278 9 orth - 11 0.436D-05 0.996D-06 -648.13743734 2149.811226 -0.16390 0.47573 -0.80268 9 diag - 12 0.148D-05 0.461D-06 -648.13743734 2149.811262 -0.16395 0.47583 -0.80270 9 diag - 13 0.529D-06 0.746D-07 -648.13743734 2149.811183 -0.16394 0.47581 -0.80275 0 orth + 1 0.000D+00 0.000D+00 -648.15718669 2168.336613 -1.13069 0.59566 -1.68444 0 start + 2 0.000D+00 0.932D-02 -647.55600368 2138.464168 2.41284 0.09270 2.09977 1 diag + 3 0.290D-01 0.166D-01 -648.40954380 2142.185977 -0.89941 0.60501 -1.83729 2 diag + 4 0.206D-01 0.463D-02 -648.48417379 2149.756229 -0.05370 0.44940 -0.66617 3 diag + 5 0.538D-02 0.885D-03 -648.48618279 2150.206361 -0.16320 0.49892 -0.81385 4 diag + 6 0.103D-02 0.360D-03 -648.48662970 2149.950064 -0.15697 0.46182 -0.78724 5 diag + 7 0.488D-03 0.906D-04 -648.48666030 2149.862631 -0.16066 0.48213 -0.80246 6 diag + 8 0.123D-03 0.260D-04 -648.48666266 2149.853183 -0.16356 0.47451 -0.80048 7 diag + 9 0.393D-04 0.110D-04 -648.48666310 2149.864510 -0.16345 0.47582 -0.80312 8 diag + 10 0.150D-04 0.325D-05 -648.48666313 2149.864777 -0.16370 0.47681 -0.80312 9 orth + 11 0.439D-05 0.992D-06 -648.48666314 2149.864516 -0.16367 0.47639 -0.80302 9 diag + 12 0.148D-05 0.462D-06 -648.48666314 2149.864552 -0.16372 0.47650 -0.80304 9 diag + 13 0.530D-06 0.745D-07 -648.48666314 2149.864472 -0.16371 0.47647 -0.80309 0 orth Final occupancy: 47 - !RKS STATE 1.1 Energy -648.137437338026 + !RKS STATE 1.1 Energy -648.486663138015 Nuclear energy 782.66116262 - One-electron energy -2436.33421374 - Two-electron energy 1074.90559130 - SCF exchange energy -82.28772543 Factor= 0.2000 - Density functional -69.36997751 B88=-82.73157361 DIRAC=-74.64439529 LYP= -3.26713409 VWN5= -6.23849614 - Virial quotient -1.00463313 - !RKS STATE 1.1 Dipole moment -0.16394106 0.47581186 -0.80274526 - Dipole moment /Debye -0.41666933 1.20931390 -2.04024129 + One-electron energy -2436.35870872 + Two-electron energy 1074.93223615 + SCF exchange energy -82.29024041 Factor= 0.2000 + Density functional -69.72135319 B88=-82.73419395 DIRAC=-74.64683341 LYP= -3.26718642 VWN3= -8.07666247 + Virial quotient -1.00514913 + !RKS STATE 1.1 Dipole moment 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0.132419 -0.003877 -0.003293 0.000794 + -0.000045 -0.001255 -0.011292 0.000784 -0.000688 -0.002272 -0.002651 0.008785 0.005525 0.005104 + 0.005696 0.005202 0.002487 + + HOMO 47.1 -0.265494 = -7.2245eV + LUMO 48.1 -0.060098 = -1.6353eV + LUMO-HOMO 0.205397 = 5.5891eV ********************************************************************************************************************************** @@ -1351,14 +1351,14 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS INT - CPU TIMES * 30.95 22.35 8.49 - REAL TIME * 41.28 SEC + CPU TIMES * 54.09 39.44 14.47 + REAL TIME * 64.20 SEC DISK USED * 461.45 MB ********************************************************************************************************************************** Geometry written to block 1 of record 700 - *** Long output written to logfile /home/langner/qmspeedtest/kml-molpro/b3lyp/aspirin.log *** + *** Long output written to logfile /home/langner/qmspeedtest/kml-molpro-2012.1/b3lyp/aspirin.log *** Making model hessian for cartesian coordinates @@ -1366,59 +1366,59 @@ Quadratic Steepest Descent - Minimum Search ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time - 1 -648.13743734 -648.14470436 -0.00726702 0.03377714 0.08387625 0.00147151 0.18978348 0.39429465 0.08604215 92.22 - 2 -648.14470436 -648.14565254 -0.00094818 0.01042919 0.02087475 0.00036622 0.23398385 0.34999603 0.07637540 152.73 - no convergence in dis1, ss= 0.220856172377072 - 3 -648.14565254 -648.14618464 -0.00053210 0.00358684 0.00746104 0.00013090 0.36869793 0.50795500 0.11084487 213.33 - 4 -648.14618464 -648.14637047 -0.00018584 0.00542369 0.01126087 0.00019756 0.16343197 0.23145966 0.05050864 276.69 - 5 -648.14637047 -648.14643625 -0.00006578 0.00260082 0.00767511 0.00013465 0.16033868 0.20932929 0.04567940 334.12 - 6 -648.14643625 -648.14658164 -0.00014539 0.00166071 0.00382999 0.00006719 0.07939978 0.13992453 0.03053403 390.80 - 7 -648.14658164 -648.14657576 0.00000588 0.00180972 0.00349293 0.00006128 0.02980626 0.05154235 0.01124746 447.57 - 8 -648.14657576 -648.14660830 -0.00003254 0.00109870 0.00261960 0.00004596 0.04048692 0.07027825 0.01533597 504.94 - 9 -648.14660830 -648.14666355 -0.00005525 0.00080943 0.00190283 0.00003338 0.02668863 0.04011115 0.00875297 563.43 - 10 -648.14666355 -648.14652737 0.00013617 0.00090796 0.00163782 0.00002873 0.14995664 0.25966127 0.05666273 620.26 - 11 -648.14652737 -648.14659372 -0.00006635 0.00347089 0.00543886 0.00009542 0.11042082 0.18861368 0.04115888 678.90 - 12 -648.14659372 -648.14663903 -0.00004530 0.00051084 0.00113566 0.00001992 0.03078486 0.04968113 0.01084131 736.77 - 13 -648.14663903 -648.14665980 -0.00002077 0.00015724 0.00043799 0.00000768 0.01590042 0.02258638 0.00492875 789.20 - 14 -648.14665980 -648.14659874 0.00006106 0.00013314 0.00038215 0.00000670 0.09248360 0.15334011 0.03346155 846.36 - 15 -648.14659874 -648.14660955 -0.00001081 0.00096761 0.00221574 0.00003887 0.06392720 0.09634488 0.02102418 902.27 - 16 -648.14660955 -648.14666084 -0.00005128 0.00034835 0.00071813 0.00001260 0.01272919 0.02351288 0.00513093 959.32 - 17 -648.14666084 -648.14666238 -0.00000154 0.00024630 0.00057096 0.00001002 0.01842427 0.03118552 0.00680524 1014.77 - 18 -648.14666238 -648.14666914 -0.00000676 0.00034032 0.00074112 0.00001300 0.02240905 0.03647471 0.00795943 1070.88 - 19 -648.14666914 -648.14664289 0.00002625 0.00032893 0.00071826 0.00001260 0.00702964 0.01428850 0.00311801 1130.99 - no convergence in dis1, ss= 0.305342671706296 - no convergence in dis1, ss= 0.274565647098030 - 20 -648.14664289 -648.14664670 -0.00000381 0.00026534 0.00057236 0.00001004 0.03609456 0.06708038 0.01463814 1187.02 - 21 -648.14664670 -648.14662754 0.00001916 0.00037523 0.00131404 0.00002305 0.02108920 0.04341371 0.00947365 1248.49 - 22 -648.14662754 -648.14662700 0.00000054 0.00023990 0.00038033 0.00000667 0.00734407 0.01140274 0.00248828 1303.67 + 1 -648.48666314 -648.49387588 -0.00721274 0.03359928 0.08363795 0.00146733 0.18866910 0.39384931 0.08594497 159.28 + 2 -648.49387588 -648.49482294 -0.00094706 0.01042622 0.02083346 0.00036550 0.23334698 0.35053612 0.07649325 260.03 + no convergence in dis1, ss= 0.224453720488281 + 3 -648.49482294 -648.49535108 -0.00052813 0.00354350 0.00743833 0.00013050 0.37385582 0.51340042 0.11203316 363.48 + 4 -648.49535108 -648.49554059 -0.00018951 0.00546080 0.01137559 0.00019957 0.15968687 0.22661096 0.04945057 464.14 + 5 -648.49554059 -648.49560660 -0.00006601 0.00281793 0.00764369 0.00013410 0.16261980 0.21256966 0.04638650 565.50 + 6 -648.49560660 -648.49575363 -0.00014703 0.00165160 0.00381076 0.00006686 0.07425973 0.13421477 0.02928806 664.83 + 7 -648.49575363 -648.49575644 -0.00000282 0.00179859 0.00346912 0.00006086 0.02877917 0.05142899 0.01122273 764.21 + 8 -648.49575644 -648.49577389 -0.00001744 0.00109054 0.00259792 0.00004558 0.04160112 0.07041841 0.01536656 863.44 + 9 -648.49577389 -648.49583709 -0.00006320 0.00080553 0.00185921 0.00003262 0.03104275 0.04354631 0.00950258 959.77 + 10 -648.49583709 -648.49571233 0.00012476 0.00093789 0.00168451 0.00002955 0.13354489 0.22354651 0.04878185 1060.56 + 11 -648.49571233 -648.49578246 -0.00007014 0.00258304 0.00441006 0.00007737 0.08843059 0.15543356 0.03391838 1159.07 + 12 -648.49578246 -648.49581657 -0.00003411 0.00047025 0.00108099 0.00001896 0.02704249 0.03919112 0.00855220 1255.82 + 13 -648.49581657 -648.49583950 -0.00002293 0.00016149 0.00052654 0.00000924 0.01223966 0.02039859 0.00445134 1350.05 + 14 -648.49583950 -648.49577591 0.00006359 0.00014040 0.00040792 0.00000716 0.03924938 0.06941837 0.01514833 1447.04 + 15 -648.49577591 -648.49581293 -0.00003702 0.00039115 0.00113022 0.00001983 0.00871892 0.01441570 0.00314576 1544.29 + 16 -648.49581293 -648.49583173 -0.00001880 0.00034807 0.00081483 0.00001430 0.02012178 0.03151604 0.00687736 1641.03 + 17 -648.49583173 -648.49579458 0.00003715 0.00040642 0.00081325 0.00001427 0.03163332 0.05465836 0.01192743 1738.62 + 18 -648.49579458 -648.49583874 -0.00004416 0.00061301 0.00102633 0.00001801 0.01367793 0.01646192 0.00359228 1833.96 + 19 -648.49583874 -648.49583068 0.00000806 0.00023350 0.00063860 0.00001120 0.01439843 0.02394301 0.00522479 1932.40 + Freezing grid + 20 -648.49583068 -648.49578691 0.00004377 0.00022277 0.00037130 0.00000651 0.00657493 0.00930581 0.00203069 2034.55 + 21 -648.49578691 -648.49578533 0.00000158 0.00024582 0.00033534 0.00000588 0.04260691 0.06484746 0.01415088 2134.41 + 22 -648.49578533 -648.49578754 -0.00000221 0.00071433 0.00121453 0.00002131 0.02769710 0.04205343 0.00917681 2233.60 + 23 -648.49578754 -648.49578770 -0.00000016 0.00018392 0.00035285 0.00000619 0.00149942 0.00261153 0.00056988 2333.06 END OF GEOMETRY OPTIMIZATION. Current geometry (xyz format, in Angstrom) 21 - KS-SCF000/6-31G ENERGY=-648.14662700 - C 2.0915195235 -0.1654690923 0.3302093499 - C 0.7778567506 2.1125779093 -0.5898759390 - C 2.8257251655 0.9797034739 0.0320331762 - C 2.1656758505 2.1238219656 -0.4351107053 - C -3.6541323338 0.9313567981 -0.0193593806 - C 0.6905437347 -0.2035797281 0.1741913204 - C 0.0461224298 0.9629685260 -0.2861080856 - O 0.6491469599 -2.4854273521 0.9333236923 - O -1.9245988056 1.1610371312 1.6945090605 - O -1.3189231015 -1.5476015152 0.2884076576 - C 0.0434590008 -1.4922495989 0.5043419223 - C -2.2634820402 1.0498204658 0.5224147905 - O -1.3395509989 1.0255984168 -0.5383674615 - H -1.6414867025 -2.4378189947 0.5494741502 - H 2.5787020651 -1.0644830723 0.6892217307 - H 0.2426561639 2.9842465969 -0.9476903681 - H 3.9027524686 0.9809994890 0.1592423029 - H 2.7264775361 3.0214326091 -0.6744665232 - H -3.7871563891 -0.0748383678 -0.4311600737 - H -4.3755916487 1.1016684004 0.7801515448 - H -3.8135356284 1.6449159390 -0.8328621614 + KS-SCF000/6-31G ENERGY=-648.49578770 + C 2.0908313977 -0.1651105764 0.3302227507 + C 0.7780071390 2.1128481313 -0.5894466811 + C 2.8251303728 0.9796930103 0.0322959422 + C 2.1654761941 2.1237736673 -0.4345979372 + C -3.6533162677 0.9306202578 -0.0188357770 + C 0.6901973050 -0.2028912379 0.1740214392 + C 0.0461403637 0.9635990606 -0.2859919450 + O 0.6483676895 -2.4844538455 0.9322610283 + O -1.9236325524 1.1578383045 1.6942179197 + O -1.3188977379 -1.5464590854 0.2870105588 + C 0.0430406303 -1.4912090971 0.5035295671 + C -2.2627751848 1.0488594526 0.5221270184 + O -1.3390906460 1.0267534378 -0.5384404859 + H -1.6417879187 -2.4363290093 0.5479434633 + H 2.5776435022 -1.0640472121 0.6891178128 + H 0.2430653273 2.9843354727 -0.9471491799 + H 3.9018671324 0.9807057062 0.1593997614 + H 2.7262876649 3.0210518172 -0.6737797102 + H -3.7890091351 -0.0779478663 -0.4235181543 + H -4.3744583943 1.1081762754 0.7791519953 + H -3.8109068821 1.6388733364 -0.8370193866 ********************************************************************************************************************************** @@ -1427,7 +1427,7 @@ ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES - 1 20 120.63 500 610 700 900 950 970 1000 129 960 1100 + 1 20 120.67 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID @@ -1436,12 +1436,12 @@ OPTIONS GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL OPTG KS KS KS KS KS KS KS KS KS - CPU TIMES * 1303.77 20.02 22.08 22.95 20.43 21.21 20.96 20.67 23.34 23.10 19.85 - REAL TIME * 1771.57 SEC + CPU TIMES * 2333.25 37.76 37.69 37.75 40.14 37.03 37.28 39.46 36.85 37.13 38.84 + REAL TIME * 2672.94 SEC DISK USED * 502.79 MB ********************************************************************************************************************************** KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF - -648.14662700 -648.14662754 -648.14664670 -648.14664289 -648.14666914 -648.14666238 -648.14666084 -648.14660955 + -648.49578770 -648.49578754 -648.49578533 -648.49578691 -648.49583068 -648.49583874 -648.49579458 -648.49583173 ********************************************************************************************************************************** Variable memory released diff --git a/kml-molpro-2012.1/b3lyp/aspirin.xml b/kml-molpro-2012.1/b3lyp/aspirin.xml index d025ec6..7eaad68 100644 --- a/kml-molpro-2012.1/b3lyp/aspirin.xml +++ b/kml-molpro-2012.1/b3lyp/aspirin.xml @@ -6,10 +6,10 @@ xmlns:xhtml="http://www.w3.org/1999/xhtml"> -